============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. PHE 9 1.000 74.549 50.866 178.896 -99.200 -91.000 PHE 12 1.000 76.663 47.757 183.854 -99.200 -91.000 PHE 28 1.000 71.719 43.014 175.442 -99.200 -91.000 TRP 29 1.040 75.380 44.745 172.627 -99.200 -91.000 TRP6 29 1.020 74.360 46.531 173.783 -99.200 -91.000 PHE 32 1.000 69.152 47.184 174.322 -99.200 -91.000 HIS 37 0.900 63.251 49.575 162.708 -99.200 -91.000 TRP 60 1.040 35.612 71.993 177.283 -99.200 -91.000 TRP6 60 1.020 35.196 72.419 179.591 -99.200 -91.000 HIS 61 0.900 39.260 72.471 182.159 -99.200 -91.000 TYR 74 0.840 35.842 68.473 181.802 -99.200 -91.000 PHE 77 1.000 37.130 68.739 175.698 -99.200 -91.000 TYR 83 0.840 41.697 63.502 179.599 -99.200 -91.000 TYR 119 0.840 70.245 56.473 202.619 -99.200 -91.000 TRP 128 1.040 63.265 39.258 208.607 -99.200 -91.000 TRP6 128 1.020 61.548 38.160 209.842 -99.200 -91.000 TYR 132 0.840 62.087 45.986 222.874 -99.200 -91.000 TYR 136 0.840 66.045 55.096 223.196 -99.200 -91.000 TYR 147 0.840 68.511 52.205 227.398 -99.200 -91.000 TRP 158 1.040 53.810 52.260 222.131 -99.200 -91.000 TRP6 158 1.020 53.479 51.051 220.122 -99.200 -91.000 PHE 162 1.000 51.894 44.862 218.078 -99.200 -91.000 TYR 174 0.840 52.301 38.638 225.053 -99.200 -91.000 PHE 180 1.000 57.698 34.244 226.182 -99.200 -91.000 PHE 205 1.000 55.605 27.737 219.452 -99.200 -91.000 TYR 208 0.840 61.499 25.886 219.514 -99.200 -91.000 HIS 226 0.900 56.604 34.916 209.852 -99.200 -91.000 HIS 244 0.900 66.225 37.539 232.326 -99.200 -91.000 TYR 276 0.840 70.853 50.629 183.729 -99.200 -91.000 HIS 301 0.900 68.606 29.490 207.999 -99.200 -91.000 TYR 302 0.840 63.286 32.272 212.774 -99.200 -91.000 HIS 313 0.900 63.735 36.161 200.365 -99.200 -91.000 PHE 319 1.000 57.363 44.725 193.721 -99.200 -91.000 HIS 325 0.900 55.196 54.340 178.386 -99.200 -91.000 TRP 333 1.040 72.711 59.058 170.754 -99.200 -91.000 TRP6 333 1.020 74.436 58.232 172.167 -99.200 -91.000 TYR 356 0.840 73.199 35.142 190.459 -99.200 -91.000 TYR 370 0.840 57.486 40.215 191.616 -99.200 -91.000 HIS 377 0.900 49.961 61.144 181.188 -99.200 -91.000 PHE 384 1.000 55.479 51.696 173.866 -99.200 -91.000 PHE 389 1.000 56.887 45.370 181.822 -99.200 -91.000 PHE 431 1.000 52.826 47.868 192.540 -99.200 -91.000 PHE 436 1.000 50.136 61.281 198.227 -99.200 -91.000 HIS 445 0.900 50.963 71.134 182.315 -99.200 -91.000 TRP 464 1.040 41.291 66.524 192.813 -99.200 -91.000 TRP6 464 1.020 43.188 65.040 192.689 -99.200 -91.000 TYR 468 0.840 44.620 59.049 192.788 -99.200 -91.000 PHE 478 1.000 34.527 46.130 186.687 -99.200 -91.000 TRP 492 1.040 54.433 59.817 207.059 -99.200 -91.000 TRP6 492 1.020 52.284 60.623 207.743 -99.200 -91.000 TYR 502 0.840 51.011 53.142 215.617 -99.200 -91.000 TRP 517 1.040 54.676 52.526 197.403 -99.200 -91.000 TRP6 517 1.020 55.450 53.743 195.519 -99.200 -91.000 HIS 527 0.900 51.808 51.032 206.714 -99.200 -91.000 HIS 530 0.900 49.393 51.821 210.997 -99.200 -91.000 TYR 531 0.840 50.188 46.519 205.988 -99.200 -91.000 HIS 532 0.900 51.478 41.974 213.299 -99.200 -91.000 PHE 548 1.000 33.214 46.632 193.638 -99.200 -91.000 PHE 552 1.000 33.703 51.039 189.377 -99.200 -91.000 TRP 570 1.040 44.015 82.218 198.653 -99.200 -91.000 TRP6 570 1.020 44.003 81.806 196.326 -99.200 -91.000 TYR 589 0.840 63.988 67.151 194.402 -99.200 -91.000 TRP 593 1.040 67.112 65.570 190.775 -99.200 -91.000 TRP6 593 1.020 67.861 65.308 188.500 -99.200 -91.000 HIS 606 0.900 53.696 75.941 207.819 -99.200 -91.000 HIS 623 0.900 49.658 76.225 194.173 -99.200 -91.000 TRP 627 1.040 48.101 80.260 192.955 -99.200 -91.000 TRP6 627 1.020 48.299 81.032 195.197 -99.200 -91.000 HIS 630 0.900 44.595 80.766 185.441 -99.200 -91.000 TYR 659 0.840 74.224 74.457 199.486 -99.200 -91.000 PHE 666 1.000 70.380 84.568 194.011 -99.200 -91.000 PHE 671 1.000 68.203 81.770 191.904 -99.200 -91.000 PHE 679 1.000 59.775 83.132 186.809 -99.200 -91.000 TYR 688 0.840 55.369 63.611 183.180 -99.200 -91.000 HIS 694 0.900 67.067 63.534 183.024 -99.200 -91.000 TRP 696 1.040 68.579 74.444 183.613 -99.200 -91.000 TRP6 696 1.020 70.143 76.215 183.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p7tB1 SER 8 HA 0.03 0.02 0.21 -0.75 4.49 3.99 1p7tB1 ARG 9 H 0.04 -0.65 0.30 -0.55 8.46 7.60 1p7tB1 ARG 9 HA 0.04 0.06 0.32 -0.75 4.34 4.00 1p7tB1 LEU 10 H 0.03 -0.13 0.23 -0.55 8.37 7.95 1p7tB1 LEU 10 HA 0.06 0.30 1.28 -0.75 4.35 5.24 1p7tB1 LEU 10 HB2 0.01 0.01 -0.02 -0.04 1.64 1.60 1p7tB1 LEU 10 HB3 -0.01 0.01 -0.15 -0.04 1.64 1.45 1p7tB1 LEU 10 HG 0.07 -0.08 -0.22 -0.04 1.64 1.37 1p7tB1 LEU 10 HD13 0.02 0.04 -0.24 -0.04 0.93 0.72 1p7tB1 LEU 10 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 1p7tB1 ARG 11 H 0.13 0.86 0.34 -0.55 8.46 9.24 1p7tB1 ARG 11 HA 0.03 0.10 0.78 -0.75 4.34 4.50 1p7tB1 ILE 12 H -0.01 0.24 0.14 -0.55 8.25 8.07 1p7tB1 ILE 12 HA 0.10 0.22 1.13 -0.75 4.18 4.87 1p7tB1 ILE 12 HB -0.18 -0.03 0.05 -0.04 1.89 1.69 1p7tB1 ILE 12 HG12 -0.38 0.00 -0.16 -0.04 1.49 0.91 1p7tB1 ILE 12 HG13 -0.35 0.01 -0.19 -0.04 1.21 0.64 1p7tB1 ILE 12 HG23 0.04 0.12 -0.11 -0.04 0.93 0.95 1p7tB1 ILE 12 HD13 -1.77 0.00 -0.05 -0.04 0.88 -0.98 1p7tB1 ASP 13 H 0.21 0.54 0.27 -0.55 8.40 8.87 1p7tB1 ASP 13 HA 0.19 0.07 0.44 -0.75 4.63 4.58 1p7tB1 ASP 13 HB2 0.29 0.12 0.17 -0.04 2.71 3.25 1p7tB1 ASP 13 HB3 0.20 0.06 0.28 -0.04 2.70 3.19 1p7tB1 ALA 14 H 0.09 0.18 0.25 -0.55 8.40 8.38 1p7tB1 ALA 14 HA 0.05 0.18 0.51 -0.75 4.34 4.32 1p7tB1 ALA 14 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1p7tB1 ASN 15 H 0.11 0.14 0.03 -0.55 8.53 8.26 1p7tB1 ASN 15 HA 0.10 0.13 0.41 -0.75 4.76 4.65 1p7tB1 ASN 15 HB2 0.14 -0.10 0.06 -0.04 2.88 2.94 1p7tB1 ASN 15 HB3 0.13 0.07 -0.12 -0.04 2.79 2.83 1p7tB1 ASN 15 HD21 0.05 0.08 0.02 -0.04 7.03 7.13 1p7tB1 ASN 15 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.74 1p7tB1 PHE 16 H 0.31 0.02 -0.47 -0.55 8.34 7.64 1p7tB1 PHE 16 HA 0.24 0.08 0.42 -0.75 4.62 4.60 1p7tB1 PHE 16 HB2 0.13 -0.10 0.08 -0.04 3.15 3.22 1p7tB1 PHE 16 HB3 0.14 0.20 0.08 -0.04 3.06 3.43 1p7tB1 PHE 16 HD2 0.23 0.03 -0.10 -0.04 7.28 7.39 1p7tB1 PHE 16 HE2 0.56 0.03 -0.12 -0.04 7.38 7.81 1p7tB1 PHE 16 HZ 0.38 0.05 -0.09 -0.04 7.32 7.62 1p7tB1 LYS 17 H 0.22 0.49 -0.24 -0.55 8.42 8.34 1p7tB1 LYS 17 HA 0.26 0.00 0.44 -0.75 4.32 4.27 1p7tB1 LYS 17 HB2 -0.07 0.04 0.04 -0.04 1.87 1.84 1p7tB1 LYS 17 HB3 0.00 0.05 0.17 -0.04 1.79 1.97 1p7tB1 LYS 17 HG2 0.11 -0.05 -0.01 -0.04 1.46 1.46 1p7tB1 LYS 17 HG3 -0.40 -0.03 0.04 -0.04 1.46 1.03 1p7tB1 LYS 17 HD2 -0.21 0.03 -0.01 -0.04 1.69 1.46 1p7tB1 LYS 17 HD3 -0.10 -0.01 -0.04 -0.04 1.68 1.49 1p7tB1 LYS 17 HE2 -1.33 -0.01 -0.01 -0.04 2.99 1.59 1p7tB1 LYS 17 HE3 -0.43 0.03 -0.01 -0.04 2.99 2.54 1p7tB1 ARG 18 H 0.09 0.82 -0.00 -0.55 8.46 8.82 1p7tB1 ARG 18 HA 0.04 0.02 0.46 -0.75 4.34 4.11 1p7tB1 PHE 19 H 0.14 0.64 -0.16 -0.55 8.34 8.41 1p7tB1 PHE 19 HA -0.04 0.02 0.39 -0.75 4.62 4.23 1p7tB1 PHE 19 HB2 -0.02 -0.02 0.12 -0.04 3.15 3.18 1p7tB1 PHE 19 HB3 -0.28 0.17 0.23 -0.04 3.06 3.14 1p7tB1 PHE 19 HD2 -0.22 0.01 -0.03 -0.04 7.28 6.99 1p7tB1 PHE 19 HE2 -0.00 0.02 -0.08 -0.04 7.38 7.27 1p7tB1 PHE 19 HZ 0.06 0.06 -0.36 -0.04 7.32 7.04 1p7tB1 VAL 20 H -0.13 0.58 -0.15 -0.55 8.24 7.99 1p7tB1 VAL 20 HA -0.56 -0.01 0.35 -0.75 4.13 3.16 1p7tB1 VAL 20 HB 0.27 0.07 0.14 -0.04 2.12 2.56 1p7tB1 VAL 20 HG13 -0.50 -0.01 -0.10 -0.04 0.97 0.32 1p7tB1 VAL 20 HG23 -0.19 0.11 0.02 -0.04 0.95 0.85 1p7tB1 ASP 21 H -0.01 0.58 -0.08 -0.55 8.40 8.35 1p7tB1 ASP 21 HA -0.09 -0.01 0.47 -0.75 4.63 4.25 1p7tB1 ASP 21 HB2 0.05 0.08 0.22 -0.04 2.71 3.01 1p7tB1 ASP 21 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 1p7tB1 GLU 22 H -0.08 0.84 0.07 -0.55 8.60 8.88 1p7tB1 GLU 22 HA -0.07 0.08 0.54 -0.75 4.29 4.09 1p7tB1 GLU 22 HB2 -0.05 0.05 0.02 -0.04 2.09 2.07 1p7tB1 GLU 22 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 1p7tB1 GLU 22 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1p7tB1 GLU 22 HG3 -0.01 0.06 0.14 -0.04 2.34 2.49 1p7tB1 GLU 23 H -0.30 0.38 -0.10 -0.55 8.60 8.04 1p7tB1 GLU 23 HA -0.16 0.21 1.07 -0.75 4.29 4.65 1p7tB1 GLU 23 HB2 -0.54 0.01 0.09 -0.04 2.09 1.61 1p7tB1 GLU 23 HB3 -0.14 -0.02 0.06 -0.04 1.99 1.85 1p7tB1 GLU 23 HG2 -0.05 0.03 -0.12 -0.04 2.34 2.17 1p7tB1 GLU 23 HG3 -0.10 -0.03 -0.03 -0.04 2.34 2.13 1p7tB1 VAL 24 H -0.59 0.30 0.17 -0.55 8.24 7.57 1p7tB1 VAL 24 HA -0.30 0.11 0.36 -0.75 4.13 3.54 1p7tB1 VAL 24 HB -0.45 0.02 0.20 -0.04 2.12 1.85 1p7tB1 VAL 24 HG13 -0.23 -0.01 -0.25 -0.04 0.97 0.44 1p7tB1 VAL 24 HG23 -0.72 -0.00 -0.07 -0.04 0.95 0.11 1p7tB1 LEU 25 H -0.34 0.79 0.20 -0.55 8.37 8.47 1p7tB1 LEU 25 HA -0.27 -0.02 0.37 -0.75 4.35 3.68 1p7tB1 LEU 25 HB2 -0.23 0.15 0.15 -0.04 1.64 1.67 1p7tB1 LEU 25 HB3 -0.23 -0.02 -0.01 -0.04 1.64 1.34 1p7tB1 LEU 25 HG -0.56 0.11 -0.04 -0.04 1.64 1.11 1p7tB1 LEU 25 HD13 -0.72 -0.04 -0.07 -0.04 0.93 0.06 1p7tB1 LEU 25 HD23 -0.62 -0.01 -0.10 -0.04 0.89 0.12 1p7tB1 PRO 26 HA -0.08 -0.01 0.38 -0.51 4.44 4.22 1p7tB1 PRO 26 HB2 -0.10 -0.02 0.05 -0.04 2.28 2.17 1p7tB1 PRO 26 HB3 -0.07 -0.04 0.05 -0.04 2.02 1.92 1p7tB1 PRO 26 HG2 -0.13 0.21 -0.46 -0.04 2.03 1.60 1p7tB1 PRO 26 HG3 -0.10 -0.00 0.01 -0.04 2.03 1.90 1p7tB1 PRO 26 HD2 -0.21 -0.06 -0.88 -0.04 3.68 2.49 1p7tB1 PRO 26 HD3 -0.15 0.48 0.09 -0.04 3.65 4.03 1p7tB1 GLY 27 H -0.11 0.23 -0.06 -0.55 8.43 7.94 1p7tB1 GLY 27 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 1p7tB1 GLY 27 HA3 -0.07 0.03 0.30 -0.51 4.01 3.76 1p7tB1 THR 28 H -0.09 0.18 -0.48 -0.55 8.28 7.34 1p7tB1 THR 28 HA -0.02 -0.01 0.32 -0.75 4.39 3.92 1p7tB1 THR 28 HB -0.09 -0.03 0.03 -0.04 4.32 4.19 1p7tB1 THR 28 HG23 -0.14 -0.05 -0.04 -0.04 1.22 0.95 1p7tB1 GLY 29 H -0.06 0.56 -0.00 -0.55 8.43 8.38 1p7tB1 GLY 29 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.73 1p7tB1 GLY 29 HA3 -0.03 0.08 0.44 -0.51 4.01 4.00 1p7tB1 LEU 30 H -0.08 0.16 -0.11 -0.55 8.37 7.79 1p7tB1 LEU 30 HA -0.03 0.19 0.74 -0.75 4.35 4.48 1p7tB1 LEU 30 HB2 -0.12 -0.06 -0.04 -0.04 1.64 1.38 1p7tB1 LEU 30 HB3 -0.03 -0.05 -0.11 -0.04 1.64 1.41 1p7tB1 LEU 30 HG -0.05 0.12 -0.19 -0.04 1.64 1.48 1p7tB1 LEU 30 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1p7tB1 LEU 30 HD23 -0.02 0.08 -0.01 -0.04 0.89 0.90 1p7tB1 ASP 31 H -0.01 0.19 0.10 -0.55 8.40 8.14 1p7tB1 ASP 31 HA -0.01 0.14 0.49 -0.75 4.63 4.50 1p7tB1 ASP 31 HB2 0.01 0.13 0.10 -0.04 2.71 2.91 1p7tB1 ASP 31 HB3 0.03 -0.00 0.17 -0.04 2.70 2.85 1p7tB1 ALA 32 H -0.00 0.25 0.21 -0.55 8.40 8.31 1p7tB1 ALA 32 HA -0.08 0.11 0.32 -0.75 4.34 3.93 1p7tB1 ALA 32 HB3 0.06 0.04 0.12 -0.04 1.41 1.59 1p7tB1 ALA 33 H 0.12 0.14 -0.08 -0.55 8.40 8.03 1p7tB1 ALA 33 HA 0.31 0.07 0.45 -0.75 4.34 4.42 1p7tB1 ALA 33 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 1p7tB1 ALA 34 H 0.10 0.14 -0.28 -0.55 8.40 7.81 1p7tB1 ALA 34 HA 0.08 0.06 0.56 -0.75 4.34 4.28 1p7tB1 ALA 34 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 1p7tB1 PHE 35 H 0.17 0.44 -0.24 -0.55 8.34 8.16 1p7tB1 PHE 35 HA -0.10 0.12 0.46 -0.75 4.62 4.34 1p7tB1 PHE 35 HB2 -0.20 0.07 -0.02 -0.04 3.15 2.95 1p7tB1 PHE 35 HB3 -0.27 0.11 0.14 -0.04 3.06 3.00 1p7tB1 PHE 35 HD2 -0.96 0.06 -0.16 -0.04 7.28 6.18 1p7tB1 PHE 35 HE2 -1.66 -0.01 -0.13 -0.04 7.38 5.55 1p7tB1 PHE 35 HZ -0.20 -0.05 -0.13 -0.04 7.32 6.90 1p7tB1 TRP 36 H 0.37 0.63 0.07 -0.55 7.97 8.48 1p7tB1 TRP 36 HA 0.20 0.02 0.45 -0.75 4.62 4.53 1p7tB1 TRP 36 HB2 0.17 0.05 0.13 -0.04 3.23 3.54 1p7tB1 TRP 36 HB3 0.13 -0.02 0.00 -0.04 3.23 3.31 1p7tB1 TRP 36 HD1 0.17 -0.01 -0.09 -0.04 7.22 7.25 1p7tB1 TRP 36 HE1 0.09 0.00 -0.02 -0.04 10.20 10.23 1p7tB1 TRP 36 HE3 0.02 -0.03 0.00 -0.04 7.59 7.54 1p7tB1 TRP 36 HZ2 0.13 0.01 0.01 -0.04 7.44 7.55 1p7tB1 TRP 36 HZ3 -0.40 -0.03 -0.09 -0.04 7.13 6.56 1p7tB1 TRP 36 HH2 0.49 -0.03 -0.10 -0.04 7.19 7.52 1p7tB1 ARG 37 H 0.25 0.50 -0.36 -0.55 8.46 8.30 1p7tB1 ARG 37 HA 0.15 -0.01 0.37 -0.75 4.34 4.10 1p7tB1 ASN 38 H 0.03 0.67 -0.10 -0.55 8.53 8.59 1p7tB1 ASN 38 HA 0.01 0.01 0.55 -0.75 4.76 4.57 1p7tB1 ASN 38 HB2 -0.12 0.10 0.20 -0.04 2.88 3.02 1p7tB1 ASN 38 HB3 -0.09 -0.06 0.09 -0.04 2.79 2.68 1p7tB1 ASN 38 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.96 1p7tB1 ASN 38 HD22 -0.00 -0.07 0.01 -0.04 7.74 7.64 1p7tB1 PHE 39 H 0.00 0.66 -0.31 -0.55 8.34 8.14 1p7tB1 PHE 39 HA -0.18 -0.03 0.31 -0.75 4.62 3.97 1p7tB1 PHE 39 HB2 -0.65 0.40 0.18 -0.04 3.15 3.04 1p7tB1 PHE 39 HB3 0.13 0.08 0.10 -0.04 3.06 3.33 1p7tB1 PHE 39 HD2 -0.78 -0.03 0.02 -0.04 7.28 6.45 1p7tB1 PHE 39 HE2 0.11 -0.03 -0.10 -0.04 7.38 7.32 1p7tB1 PHE 39 HZ 0.13 -0.03 -0.03 -0.04 7.32 7.35 1p7tB1 ASP 40 H 0.21 0.48 -0.33 -0.55 8.40 8.21 1p7tB1 ASP 40 HA 0.14 -0.05 0.35 -0.75 4.63 4.31 1p7tB1 ASP 40 HB2 0.14 0.03 0.08 -0.04 2.71 2.92 1p7tB1 ASP 40 HB3 0.11 0.33 0.16 -0.04 2.70 3.26 1p7tB1 GLU 41 H 0.09 0.46 -0.21 -0.55 8.60 8.38 1p7tB1 GLU 41 HA 0.08 0.01 0.37 -0.75 4.29 4.00 1p7tB1 ILE 42 H 0.09 0.58 -0.24 -0.55 8.25 8.13 1p7tB1 ILE 42 HA 0.05 0.05 0.43 -0.75 4.18 3.95 1p7tB1 ILE 42 HB -0.02 0.18 0.07 -0.04 1.89 2.08 1p7tB1 ILE 42 HG12 -0.01 -0.07 -0.06 -0.04 1.49 1.31 1p7tB1 ILE 42 HG13 -0.01 -0.01 0.03 -0.04 1.21 1.18 1p7tB1 ILE 42 HG23 0.10 0.04 0.00 -0.04 0.93 1.03 1p7tB1 ILE 42 HD13 -0.11 0.02 -0.17 -0.04 0.88 0.58 1p7tB1 VAL 43 H 0.18 0.53 -0.12 -0.55 8.24 8.27 1p7tB1 VAL 43 HA 0.12 -0.06 0.25 -0.75 4.13 3.69 1p7tB1 VAL 43 HB 0.13 0.15 0.16 -0.04 2.12 2.53 1p7tB1 VAL 43 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.84 1p7tB1 VAL 43 HG23 0.19 0.03 0.04 -0.04 0.95 1.17 1p7tB1 HIS 44 H 0.21 0.75 -0.06 -0.55 8.41 8.76 1p7tB1 HIS 44 HA 0.05 -0.07 0.42 -0.75 4.63 4.27 1p7tB1 HIS 44 HB2 0.05 -0.04 0.12 -0.04 3.26 3.35 1p7tB1 HIS 44 HB3 0.05 0.12 0.13 -0.04 3.20 3.45 1p7tB1 HIS 44 HD2 0.03 -0.08 0.06 -0.04 6.97 6.94 1p7tB1 HIS 44 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 1p7tB1 ASP 45 H 0.15 0.52 -0.44 -0.55 8.40 8.08 1p7tB1 ASP 45 HA 0.06 0.04 0.51 -0.75 4.63 4.49 1p7tB1 ASP 45 HB2 0.08 0.07 0.12 -0.04 2.71 2.93 1p7tB1 ASP 45 HB3 0.07 -0.10 0.01 -0.04 2.70 2.63 1p7tB1 LEU 46 H 0.08 0.49 0.02 -0.55 8.37 8.42 1p7tB1 LEU 46 HA 0.14 0.22 1.20 -0.75 4.35 5.15 1p7tB1 LEU 46 HB2 0.08 0.12 0.07 -0.04 1.64 1.87 1p7tB1 LEU 46 HB3 0.24 -0.10 0.02 -0.04 1.64 1.76 1p7tB1 LEU 46 HG 0.00 -0.05 -0.00 -0.04 1.64 1.55 1p7tB1 LEU 46 HD13 0.09 -0.03 -0.23 -0.04 0.93 0.72 1p7tB1 LEU 46 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1p7tB1 ALA 47 H 0.05 0.63 0.11 -0.55 8.40 8.64 1p7tB1 ALA 47 HA 0.05 -0.03 0.41 -0.75 4.34 4.02 1p7tB1 ALA 47 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 1p7tB1 PRO 48 HA -0.05 0.05 0.47 -0.51 4.44 4.40 1p7tB1 PRO 48 HB2 -0.05 0.06 0.02 -0.04 2.28 2.27 1p7tB1 PRO 48 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 1p7tB1 PRO 48 HG2 -0.13 0.15 0.06 -0.04 2.03 2.07 1p7tB1 PRO 48 HG3 -0.12 -0.02 0.05 -0.04 2.03 1.90 1p7tB1 PRO 48 HD2 -0.02 0.19 -0.54 -0.04 3.68 3.26 1p7tB1 PRO 48 HD3 -0.06 0.15 -0.02 -0.04 3.65 3.69 1p7tB1 GLU 49 H -0.02 0.30 -0.19 -0.55 8.60 8.14 1p7tB1 GLU 49 HA -0.11 0.05 0.49 -0.75 4.29 3.96 1p7tB1 GLU 49 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 1p7tB1 GLU 49 HB3 0.04 0.14 0.15 -0.04 1.99 2.27 1p7tB1 GLU 49 HG2 -0.39 -0.06 -0.17 -0.04 2.34 1.69 1p7tB1 GLU 49 HG3 -0.10 -0.02 0.05 -0.04 2.34 2.23 1p7tB1 ASN 50 H -0.19 0.58 -0.08 -0.55 8.53 8.29 1p7tB1 ASN 50 HA -0.89 -0.02 0.39 -0.75 4.76 3.49 1p7tB1 ASN 50 HB2 -0.03 0.08 0.13 -0.04 2.88 3.01 1p7tB1 ASN 50 HB3 -0.09 0.12 0.08 -0.04 2.79 2.86 1p7tB1 ASN 50 HD21 -0.00 0.36 0.13 -0.04 7.03 7.47 1p7tB1 ASN 50 HD22 -0.19 -0.09 0.08 -0.04 7.74 7.49 1p7tB1 ARG 51 H -0.11 0.61 -0.25 -0.55 8.46 8.15 1p7tB1 ARG 51 HA -0.08 0.01 0.43 -0.75 4.34 3.95 1p7tB1 ARG 51 HB2 -0.06 0.15 0.18 -0.04 1.90 2.13 1p7tB1 ARG 51 HB3 -0.05 -0.07 -0.03 -0.04 1.80 1.61 1p7tB1 ARG 51 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.60 1p7tB1 ARG 51 HG3 -0.04 0.13 0.08 -0.04 1.67 1.80 1p7tB1 ARG 51 HD2 -0.03 0.00 0.01 -0.04 3.22 3.17 1p7tB1 ARG 51 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1p7tB1 GLN 52 H -0.12 0.58 -0.06 -0.55 8.47 8.32 1p7tB1 GLN 52 HA -0.06 0.05 0.57 -0.75 4.36 4.16 1p7tB1 GLN 52 HB2 -0.06 0.02 0.12 -0.04 2.15 2.19 1p7tB1 GLN 52 HB3 -0.09 0.05 0.14 -0.04 2.02 2.07 1p7tB1 GLN 52 HG2 -0.04 0.01 0.01 -0.04 2.40 2.34 1p7tB1 GLN 52 HG3 -0.06 -0.01 -0.15 -0.04 2.39 2.14 1p7tB1 GLN 52 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.86 1p7tB1 GLN 52 HE22 -0.04 0.02 0.03 -0.04 7.69 7.66 1p7tB1 LEU 53 H -0.21 0.73 -0.17 -0.55 8.37 8.18 1p7tB1 LEU 53 HA -0.10 0.03 0.48 -0.75 4.35 4.00 1p7tB1 LEU 53 HB2 -0.30 0.16 0.17 -0.04 1.64 1.63 1p7tB1 LEU 53 HB3 -0.13 -0.10 0.04 -0.04 1.64 1.42 1p7tB1 LEU 53 HG -0.28 0.14 0.04 -0.04 1.64 1.50 1p7tB1 LEU 53 HD13 -0.63 -0.03 -0.07 -0.04 0.93 0.16 1p7tB1 LEU 53 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 1p7tB1 LEU 54 H -0.11 0.43 -0.21 -0.55 8.37 7.94 1p7tB1 LEU 54 HA -0.05 -0.03 0.43 -0.75 4.35 3.95 1p7tB1 LEU 54 HB2 -0.05 0.11 0.17 -0.04 1.64 1.83 1p7tB1 LEU 54 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.60 1p7tB1 LEU 54 HG -0.07 0.16 0.10 -0.04 1.64 1.79 1p7tB1 LEU 54 HD13 -0.02 0.05 0.07 -0.04 0.93 1.00 1p7tB1 LEU 54 HD23 0.02 -0.05 -0.15 -0.04 0.89 0.67 1p7tB1 ALA 55 H -0.05 0.54 -0.19 -0.55 8.40 8.15 1p7tB1 ALA 55 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 1p7tB1 ALA 55 HB3 -0.03 0.05 0.15 -0.04 1.41 1.55 1p7tB1 GLU 56 H -0.05 0.69 -0.15 -0.55 8.60 8.56 1p7tB1 GLU 56 HA -0.02 -0.00 0.48 -0.75 4.29 4.00 1p7tB1 GLU 56 HB2 -0.04 0.05 0.14 -0.04 2.09 2.21 1p7tB1 GLU 56 HB3 -0.04 0.04 0.11 -0.04 1.99 2.07 1p7tB1 GLU 56 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 1p7tB1 GLU 56 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.27 1p7tB1 ARG 57 H -0.05 0.43 -0.28 -0.55 8.46 8.01 1p7tB1 ARG 57 HA -0.04 0.01 0.44 -0.75 4.34 4.00 1p7tB1 ARG 57 HB2 -0.07 0.23 0.20 -0.04 1.90 2.22 1p7tB1 ARG 57 HB3 -0.14 -0.10 0.01 -0.04 1.80 1.53 1p7tB1 ARG 57 HG2 -0.26 -0.07 0.06 -0.04 1.67 1.36 1p7tB1 ARG 57 HG3 -0.10 0.23 0.09 -0.04 1.67 1.85 1p7tB1 ARG 57 HD2 -0.09 0.04 0.04 -0.04 3.22 3.16 1p7tB1 ARG 57 HD3 -0.37 -0.05 -0.00 -0.04 3.22 2.75 1p7tB1 ASP 58 H -0.02 0.47 -0.17 -0.55 8.40 8.13 1p7tB1 ASP 58 HA 0.02 -0.01 0.47 -0.75 4.63 4.36 1p7tB1 ASP 58 HB2 -0.00 0.18 0.25 -0.04 2.71 3.11 1p7tB1 ASP 58 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1p7tB1 ARG 59 H 0.01 0.59 -0.00 -0.55 8.46 8.50 1p7tB1 ARG 59 HA 0.03 -0.00 0.51 -0.75 4.34 4.12 1p7tB1 ARG 59 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 1p7tB1 ARG 59 HB3 0.01 0.11 0.20 -0.04 1.80 2.08 1p7tB1 ILE 60 H 0.03 0.62 -0.21 -0.55 8.25 8.14 1p7tB1 ILE 60 HA 0.05 0.01 0.37 -0.75 4.18 3.86 1p7tB1 ILE 60 HB 0.06 0.10 0.22 -0.04 1.89 2.23 1p7tB1 ILE 60 HG12 0.05 0.01 0.02 -0.04 1.49 1.53 1p7tB1 ILE 60 HG13 0.03 0.14 0.11 -0.04 1.21 1.45 1p7tB1 ILE 60 HG23 0.24 -0.03 -0.16 -0.04 0.93 0.94 1p7tB1 ILE 60 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.78 1p7tB1 GLN 61 H 0.06 0.69 -0.04 -0.55 8.47 8.63 1p7tB1 GLN 61 HA 0.10 0.00 0.53 -0.75 4.36 4.24 1p7tB1 GLN 61 HB2 0.09 -0.03 0.16 -0.04 2.15 2.33 1p7tB1 GLN 61 HB3 0.08 0.07 0.14 -0.04 2.02 2.27 1p7tB1 GLN 61 HG2 0.19 -0.05 0.03 -0.04 2.40 2.53 1p7tB1 GLN 61 HG3 0.05 0.01 -0.04 -0.04 2.39 2.37 1p7tB1 GLN 61 HE21 0.01 0.35 0.26 -0.04 6.97 7.54 1p7tB1 GLN 61 HE22 0.01 -0.13 0.14 -0.04 7.69 7.68 1p7tB1 ALA 62 H 0.06 0.50 -0.21 -0.55 8.40 8.21 1p7tB1 ALA 62 HA 0.06 0.01 0.42 -0.75 4.34 4.08 1p7tB1 ALA 62 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 1p7tB1 ALA 63 H 0.09 0.58 -0.10 -0.55 8.40 8.43 1p7tB1 ALA 63 HA 0.17 0.00 0.45 -0.75 4.34 4.20 1p7tB1 ALA 63 HB3 0.16 0.02 0.11 -0.04 1.41 1.66 1p7tB1 LEU 64 H 0.15 0.57 -0.04 -0.55 8.37 8.49 1p7tB1 LEU 64 HA 0.40 -0.03 0.41 -0.75 4.35 4.37 1p7tB1 LEU 64 HB2 0.10 0.11 0.30 -0.04 1.64 2.11 1p7tB1 LEU 64 HB3 0.16 0.14 0.06 -0.04 1.64 1.96 1p7tB1 LEU 64 HG -0.20 -0.02 0.03 -0.04 1.64 1.41 1p7tB1 LEU 64 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 1p7tB1 LEU 64 HD23 0.22 -0.01 0.02 -0.04 0.89 1.07 1p7tB1 ASP 65 H 0.13 0.89 -0.05 -0.55 8.40 8.82 1p7tB1 ASP 65 HA 0.13 -0.04 0.43 -0.75 4.63 4.40 1p7tB1 ASP 65 HB2 0.07 0.12 0.21 -0.04 2.71 3.07 1p7tB1 ASP 65 HB3 0.05 -0.06 -0.03 -0.04 2.70 2.62 1p7tB1 GLU 66 H 0.12 0.50 -0.26 -0.55 8.60 8.42 1p7tB1 GLU 66 HA 0.02 -0.00 0.43 -0.75 4.29 3.98 1p7tB1 GLU 66 HB2 0.05 0.00 0.12 -0.04 2.09 2.23 1p7tB1 GLU 66 HB3 0.10 0.11 0.18 -0.04 1.99 2.35 1p7tB1 GLU 66 HG2 -0.01 -0.00 -0.16 -0.04 2.34 2.12 1p7tB1 GLU 66 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 1p7tB1 TRP 67 H 0.21 0.56 -0.10 -0.55 7.97 8.09 1p7tB1 TRP 67 HA -0.31 -0.01 0.43 -0.75 4.62 3.98 1p7tB1 TRP 67 HB2 -0.87 0.01 0.11 -0.04 3.23 2.44 1p7tB1 TRP 67 HB3 -0.41 0.06 0.15 -0.04 3.23 2.99 1p7tB1 TRP 67 HD1 -1.17 -0.02 0.00 -0.04 7.22 5.99 1p7tB1 TRP 67 HE1 -0.28 -0.05 -0.06 -0.04 10.20 9.78 1p7tB1 TRP 67 HE3 -1.15 0.10 -0.51 -0.04 7.59 6.00 1p7tB1 TRP 67 HZ2 -0.12 -0.11 -0.06 -0.04 7.44 7.12 1p7tB1 TRP 67 HZ3 -0.78 0.13 -0.05 -0.04 7.13 6.39 1p7tB1 TRP 67 HH2 -0.40 -0.11 0.00 -0.04 7.19 6.64 1p7tB1 HIS 68 H 0.30 0.71 -0.06 -0.55 8.41 8.82 1p7tB1 HIS 68 HA 0.17 0.10 0.25 -0.75 4.63 4.40 1p7tB1 HIS 68 HB2 0.11 0.02 0.01 -0.04 3.26 3.37 1p7tB1 HIS 68 HB3 0.07 -0.03 -0.32 -0.04 3.20 2.87 1p7tB1 HIS 68 HD2 0.19 0.09 0.01 -0.04 6.97 7.22 1p7tB1 HIS 68 HE1 -0.28 -0.06 -0.01 -0.04 7.75 7.36 1p7tB1 ARG 69 H 0.05 0.48 -0.28 -0.55 8.46 8.16 1p7tB1 ARG 69 HA 0.01 0.20 0.41 -0.75 4.34 4.20 1p7tB1 ARG 69 HB2 0.03 0.10 0.14 -0.04 1.90 2.12 1p7tB1 ARG 69 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 1p7tB1 ARG 69 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.54 1p7tB1 ARG 69 HG3 0.02 0.02 0.07 -0.04 1.67 1.73 1p7tB1 ARG 69 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1p7tB1 ARG 69 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 1p7tB1 SER 70 H -0.22 0.44 -0.25 -0.55 8.46 7.88 1p7tB1 SER 70 HA -0.19 -0.03 0.52 -0.75 4.49 4.03 1p7tB1 SER 70 HB2 -0.49 0.09 0.15 -0.04 3.95 3.66 1p7tB1 SER 70 HB3 -0.30 -0.14 0.09 -0.04 3.93 3.54 1p7tB1 ASN 71 H -0.55 0.36 -0.46 -0.55 8.53 7.34 1p7tB1 ASN 71 HA -0.42 0.07 0.85 -0.75 4.76 4.51 1p7tB1 ASN 71 HB2 -2.05 0.06 0.11 -0.04 2.88 0.97 1p7tB1 ASN 71 HB3 -0.88 -0.11 0.13 -0.04 2.79 1.89 1p7tB1 ASN 71 HD21 -1.12 -0.11 -0.07 -0.04 7.03 5.69 1p7tB1 ASN 71 HD22 -2.47 0.28 0.05 -0.04 7.74 5.56 1p7tB1 PRO 72 HA -0.05 0.23 0.57 -0.51 4.44 4.68 1p7tB1 PRO 72 HB2 -0.07 -0.09 -0.01 -0.04 2.28 2.07 1p7tB1 PRO 72 HB3 -0.05 0.08 0.20 -0.04 2.02 2.20 1p7tB1 PRO 72 HG2 -0.09 -0.12 0.05 -0.04 2.03 1.83 1p7tB1 PRO 72 HG3 -0.08 -0.01 0.08 -0.04 2.03 1.98 1p7tB1 PRO 72 HD2 -0.19 0.01 0.01 -0.04 3.68 3.47 1p7tB1 PRO 72 HD3 -0.17 0.31 -0.46 -0.04 3.65 3.30 1p7tB1 GLY 73 H -0.04 0.49 0.30 -0.55 8.43 8.64 1p7tB1 GLY 73 HA2 -0.04 -0.06 0.28 -0.51 4.01 3.68 1p7tB1 GLY 73 HA3 -0.04 0.04 0.54 -0.51 4.01 4.04 1p7tB1 PRO 74 HA 0.03 -0.04 0.36 -0.51 4.44 4.28 1p7tB1 PRO 74 HB2 0.01 0.02 -0.15 -0.04 2.28 2.12 1p7tB1 PRO 74 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 1p7tB1 PRO 74 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1p7tB1 PRO 74 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 1p7tB1 PRO 74 HD2 -0.02 0.18 0.21 -0.04 3.68 4.00 1p7tB1 PRO 74 HD3 -0.02 0.13 0.12 -0.04 3.65 3.85 1p7tB1 VAL 75 H 0.03 0.04 0.20 -0.55 8.24 7.95 1p7tB1 VAL 75 HA 0.07 0.22 0.60 -0.75 4.13 4.26 1p7tB1 VAL 75 HB -0.00 0.03 0.18 -0.04 2.12 2.30 1p7tB1 VAL 75 HG13 0.06 -0.05 -0.26 -0.04 0.97 0.68 1p7tB1 VAL 75 HG23 -0.40 0.02 0.07 -0.04 0.95 0.60 1p7tB1 LYS 76 H 0.05 0.26 0.17 -0.55 8.42 8.35 1p7tB1 LYS 76 HA 0.04 0.30 1.05 -0.75 4.32 4.95 1p7tB1 LYS 76 HB2 0.01 0.07 0.11 -0.04 1.87 2.01 1p7tB1 LYS 76 HB3 0.02 -0.07 0.07 -0.04 1.79 1.76 1p7tB1 LYS 76 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 1p7tB1 LYS 76 HG3 0.01 0.04 -0.31 -0.04 1.46 1.16 1p7tB1 LYS 76 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.55 1p7tB1 LYS 76 HD3 -0.02 0.11 -0.05 -0.04 1.68 1.69 1p7tB1 LYS 76 HE2 -0.02 -0.11 0.01 -0.04 2.99 2.84 1p7tB1 LYS 76 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 1p7tB1 ASP 77 H 0.12 0.16 -0.12 -0.55 8.40 8.01 1p7tB1 ASP 77 HA 0.07 0.21 0.97 -0.75 4.63 5.13 1p7tB1 ASP 77 HB2 0.06 0.14 -0.07 -0.04 2.71 2.80 1p7tB1 ASP 77 HB3 0.12 0.06 0.13 -0.04 2.70 2.97 1p7tB1 LYS 78 H 0.09 0.33 -0.02 -0.55 8.42 8.26 1p7tB1 LYS 78 HA 0.17 0.13 0.32 -0.75 4.32 4.18 1p7tB1 LYS 78 HB2 0.08 -0.06 0.11 -0.04 1.87 1.96 1p7tB1 LYS 78 HB3 0.09 0.04 0.00 -0.04 1.79 1.88 1p7tB1 LYS 78 HG2 0.09 0.03 -0.04 -0.04 1.46 1.50 1p7tB1 LYS 78 HG3 0.07 0.02 0.01 -0.04 1.46 1.53 1p7tB1 LYS 78 HD2 0.10 -0.05 0.03 -0.04 1.69 1.73 1p7tB1 LYS 78 HD3 0.14 -0.03 0.01 -0.04 1.68 1.76 1p7tB1 LYS 78 HE2 0.11 0.10 -0.28 -0.04 2.99 2.88 1p7tB1 LYS 78 HE3 0.09 0.01 -0.04 -0.04 2.99 3.00 1p7tB1 ALA 79 H 0.08 0.10 -0.21 -0.55 8.40 7.82 1p7tB1 ALA 79 HA 0.06 0.11 0.31 -0.75 4.34 4.06 1p7tB1 ALA 79 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1p7tB1 ALA 80 H 0.12 0.10 -0.26 -0.55 8.40 7.81 1p7tB1 ALA 80 HA 0.12 0.05 0.40 -0.75 4.34 4.15 1p7tB1 ALA 80 HB3 0.17 0.03 0.09 -0.04 1.41 1.66 1p7tB1 TYR 81 H 0.22 0.55 -0.15 -0.55 8.29 8.36 1p7tB1 TYR 81 HA -0.40 0.04 0.37 -0.75 4.56 3.83 1p7tB1 TYR 81 HB2 -0.08 -0.00 0.07 -0.04 3.06 3.00 1p7tB1 TYR 81 HB3 -0.09 0.04 0.18 -0.04 2.98 3.07 1p7tB1 TYR 81 HD2 -1.02 -0.01 0.03 -0.04 7.15 6.12 1p7tB1 TYR 81 HE2 -0.56 0.02 -0.02 -0.04 6.85 6.26 1p7tB1 LYS 82 H 0.05 1.15 0.09 -0.55 8.42 9.15 1p7tB1 LYS 82 HA -0.22 -0.02 0.32 -0.75 4.32 3.64 1p7tB1 LYS 82 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 1p7tB1 LYS 82 HB3 -0.04 -0.06 -0.08 -0.04 1.79 1.57 1p7tB1 LYS 82 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 1p7tB1 LYS 82 HG3 0.03 0.11 -0.08 -0.04 1.46 1.48 1p7tB1 LYS 82 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1p7tB1 LYS 82 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 1p7tB1 LYS 82 HE2 0.04 0.02 -0.12 -0.04 2.99 2.90 1p7tB1 LYS 82 HE3 0.04 -0.08 -0.15 -0.04 2.99 2.76 1p7tB1 SER 83 H 0.02 0.67 -0.10 -0.55 8.46 8.51 1p7tB1 SER 83 HA -0.01 -0.03 0.44 -0.75 4.49 4.13 1p7tB1 SER 83 HB2 0.05 -0.03 0.00 -0.04 3.95 3.93 1p7tB1 SER 83 HB3 0.03 -0.06 0.10 -0.04 3.93 3.96 1p7tB1 PHE 84 H 0.10 0.57 -0.30 -0.55 8.34 8.15 1p7tB1 PHE 84 HA -0.05 -0.01 0.49 -0.75 4.62 4.31 1p7tB1 PHE 84 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 1p7tB1 PHE 84 HB3 -0.36 0.23 0.27 -0.04 3.06 3.17 1p7tB1 PHE 84 HD2 -0.46 0.01 0.01 -0.04 7.28 6.80 1p7tB1 PHE 84 HE2 -0.16 -0.01 -0.05 -0.04 7.38 7.11 1p7tB1 PHE 84 HZ 0.01 0.01 -0.34 -0.04 7.32 6.96 1p7tB1 LEU 85 H -0.35 0.61 0.03 -0.55 8.37 8.12 1p7tB1 LEU 85 HA -0.70 -0.00 0.44 -0.75 4.35 3.34 1p7tB1 LEU 85 HB2 -0.31 0.12 0.16 -0.04 1.64 1.58 1p7tB1 LEU 85 HB3 -0.16 -0.12 0.02 -0.04 1.64 1.33 1p7tB1 LEU 85 HG -0.83 0.19 0.02 -0.04 1.64 0.98 1p7tB1 LEU 85 HD13 -0.86 -0.01 -0.10 -0.04 0.93 -0.08 1p7tB1 LEU 85 HD23 -0.97 -0.01 -0.06 -0.04 0.89 -0.19 1p7tB1 ARG 86 H -0.16 0.69 -0.09 -0.55 8.46 8.35 1p7tB1 ARG 86 HA -0.08 0.27 0.55 -0.75 4.34 4.32 1p7tB1 ARG 86 HB2 -0.07 0.00 0.14 -0.04 1.90 1.94 1p7tB1 ARG 86 HB3 -0.05 0.02 0.02 -0.04 1.80 1.74 1p7tB1 ARG 86 HG2 -0.04 -0.06 -0.03 -0.04 1.67 1.50 1p7tB1 ARG 86 HG3 -0.05 0.24 0.05 -0.04 1.67 1.87 1p7tB1 ARG 86 HD2 -0.04 -0.02 -0.20 -0.04 3.22 2.92 1p7tB1 ARG 86 HD3 -0.06 -0.03 -0.11 -0.04 3.22 2.99 1p7tB1 GLU 87 H -0.11 0.55 -0.16 -0.55 8.60 8.33 1p7tB1 GLU 87 HA -0.05 0.01 0.43 -0.75 4.29 3.93 1p7tB1 GLU 87 HB2 -0.01 0.01 0.17 -0.04 2.09 2.22 1p7tB1 GLU 87 HB3 -0.06 0.14 0.21 -0.04 1.99 2.24 1p7tB1 GLU 87 HG2 0.01 -0.00 -0.20 -0.04 2.34 2.11 1p7tB1 GLU 87 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.31 1p7tB1 LEU 88 H -0.32 0.53 -0.21 -0.55 8.37 7.83 1p7tB1 LEU 88 HA -0.14 0.02 0.51 -0.75 4.35 3.99 1p7tB1 LEU 88 HB2 -0.81 0.07 0.08 -0.04 1.64 0.93 1p7tB1 LEU 88 HB3 -0.48 -0.08 0.15 -0.04 1.64 1.19 1p7tB1 LEU 88 HG -0.10 -0.04 -0.08 -0.04 1.64 1.39 1p7tB1 LEU 88 HD13 -0.06 -0.00 0.08 -0.04 0.93 0.90 1p7tB1 LEU 88 HD23 -0.40 -0.00 -0.02 -0.04 0.89 0.44 1p7tB1 GLY 89 H -0.10 0.46 -0.53 -0.55 8.43 7.71 1p7tB1 GLY 89 HA2 -0.05 0.02 0.29 -0.51 4.01 3.76 1p7tB1 GLY 89 HA3 -0.04 0.09 0.70 -0.51 4.01 4.25 1p7tB1 TYR 90 H -0.03 0.52 -0.04 -0.55 8.29 8.18 1p7tB1 TYR 90 HA -0.09 0.05 0.55 -0.75 4.56 4.31 1p7tB1 TYR 90 HB2 -0.22 0.03 -0.04 -0.04 3.06 2.79 1p7tB1 TYR 90 HB3 -0.28 -0.07 0.13 -0.04 2.98 2.73 1p7tB1 TYR 90 HD2 -0.13 0.03 -0.17 -0.04 7.15 6.85 1p7tB1 TYR 90 HE2 -0.04 -0.01 -0.11 -0.04 6.85 6.65 1p7tB1 LEU 91 H -0.02 0.35 -0.22 -0.55 8.37 7.94 1p7tB1 LEU 91 HA -0.06 0.13 0.67 -0.75 4.35 4.34 1p7tB1 LEU 91 HB2 -0.07 -0.15 -0.22 -0.04 1.64 1.16 1p7tB1 LEU 91 HB3 -0.06 0.02 -0.14 -0.04 1.64 1.42 1p7tB1 LEU 91 HG -0.05 -0.05 -0.07 -0.04 1.64 1.43 1p7tB1 LEU 91 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.76 1p7tB1 LEU 91 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.82 1p7tB1 VAL 92 H -0.07 0.14 0.03 -0.55 8.24 7.79 1p7tB1 VAL 92 HA -0.05 0.27 0.95 -0.75 4.13 4.55 1p7tB1 VAL 92 HB -0.04 0.06 0.08 -0.04 2.12 2.18 1p7tB1 VAL 92 HG13 -0.05 0.01 -0.29 -0.04 0.97 0.59 1p7tB1 VAL 92 HG23 -0.05 -0.02 -0.06 -0.04 0.95 0.78 1p7tB1 PRO 93 HA -0.04 0.03 0.45 -0.51 4.44 4.37 1p7tB1 PRO 93 HB2 -0.03 0.01 0.02 -0.04 2.28 2.25 1p7tB1 PRO 93 HB3 -0.03 0.02 0.06 -0.04 2.02 2.04 1p7tB1 PRO 93 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1p7tB1 PRO 93 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 1p7tB1 PRO 93 HD2 -0.03 0.07 0.18 -0.04 3.68 3.87 1p7tB1 PRO 93 HD3 -0.03 0.19 0.20 -0.04 3.65 3.97 1p7tB1 GLN 94 H -0.07 0.10 0.16 -0.55 8.47 8.10 1p7tB1 GLN 94 HA -0.08 0.08 0.66 -0.75 4.36 4.26 1p7tB1 GLN 94 HB2 -0.18 -0.01 0.11 -0.04 2.15 2.02 1p7tB1 GLN 94 HB3 -0.26 0.03 0.01 -0.04 2.02 1.77 1p7tB1 GLN 94 HG2 -0.11 0.11 0.08 -0.04 2.40 2.44 1p7tB1 GLN 94 HG3 -0.18 -0.00 0.05 -0.04 2.39 2.21 1p7tB1 GLN 94 HE21 -0.07 -0.07 -0.06 -0.04 6.97 6.73 1p7tB1 GLN 94 HE22 -0.07 0.34 -0.40 -0.04 7.69 7.51 1p7tB1 PRO 95 HA 0.01 0.05 0.35 -0.51 4.44 4.34 1p7tB1 PRO 95 HB2 0.10 0.08 -0.15 -0.04 2.28 2.26 1p7tB1 PRO 95 HB3 0.03 0.05 0.06 -0.04 2.02 2.13 1p7tB1 PRO 95 HG2 0.07 0.02 -0.24 -0.04 2.03 1.84 1p7tB1 PRO 95 HG3 0.03 0.09 -0.15 -0.04 2.03 1.96 1p7tB1 PRO 95 HD2 -0.10 -0.07 0.01 -0.04 3.68 3.48 1p7tB1 PRO 95 HD3 -0.04 0.15 0.12 -0.04 3.65 3.84 1p7tB1 GLU 96 H 0.06 0.10 0.17 -0.55 8.60 8.38 1p7tB1 GLU 96 HA 0.16 0.15 0.63 -0.75 4.29 4.47 1p7tB1 ARG 97 H 0.09 0.10 -0.01 -0.55 8.46 8.09 1p7tB1 ARG 97 HA -0.15 0.22 0.75 -0.75 4.34 4.41 1p7tB1 VAL 98 H -0.10 0.40 0.07 -0.55 8.24 8.06 1p7tB1 VAL 98 HA 0.05 0.12 0.83 -0.75 4.13 4.37 1p7tB1 VAL 98 HB 0.21 0.02 -0.06 -0.04 2.12 2.24 1p7tB1 VAL 98 HG13 0.07 0.02 -0.15 -0.04 0.97 0.88 1p7tB1 VAL 98 HG23 0.20 -0.01 -0.32 -0.04 0.95 0.78 1p7tB1 THR 99 H 0.02 0.16 0.07 -0.55 8.28 7.99 1p7tB1 THR 99 HA 0.01 0.23 0.83 -0.75 4.39 4.71 1p7tB1 THR 99 HB -0.00 -0.11 -0.01 -0.04 4.32 4.15 1p7tB1 THR 99 HG23 0.00 0.01 -0.12 -0.04 1.22 1.08 1p7tB1 VAL 100 H 0.03 0.28 0.21 -0.55 8.24 8.21 1p7tB1 VAL 100 HA 0.03 0.16 1.05 -0.75 4.13 4.61 1p7tB1 VAL 100 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 1p7tB1 VAL 100 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 1p7tB1 VAL 100 HG23 0.04 -0.01 -0.18 -0.04 0.95 0.76 1p7tB1 GLU 101 H 0.02 0.67 0.25 -0.55 8.60 9.00 1p7tB1 GLU 101 HA 0.02 0.10 0.73 -0.75 4.29 4.37 1p7tB1 GLU 101 HB2 0.01 -0.02 -0.08 -0.04 2.09 1.96 1p7tB1 GLU 101 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1p7tB1 THR 102 H 0.02 0.23 0.12 -0.55 8.28 8.10 1p7tB1 THR 102 HA 0.01 0.29 1.03 -0.75 4.39 4.96 1p7tB1 THR 102 HB 0.02 0.05 -0.02 -0.04 4.32 4.33 1p7tB1 THR 102 HG23 0.02 0.07 -0.45 -0.04 1.22 0.83 1p7tB1 THR 103 H -0.00 0.47 0.23 -0.55 8.28 8.44 1p7tB1 THR 103 HA 0.01 0.13 0.79 -0.75 4.39 4.57 1p7tB1 THR 103 HB -0.00 -0.04 0.07 -0.04 4.32 4.30 1p7tB1 THR 103 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 1p7tB1 GLY 104 H 0.01 0.12 0.13 -0.55 8.43 8.14 1p7tB1 GLY 104 HA2 0.00 0.06 0.29 -0.51 4.01 3.84 1p7tB1 GLY 104 HA3 -0.02 0.20 0.38 -0.51 4.01 4.06 1p7tB1 ILE 105 H 0.04 0.05 -0.23 -0.55 8.25 7.56 1p7tB1 ILE 105 HA 0.16 0.04 0.49 -0.75 4.18 4.12 1p7tB1 ILE 105 HB 0.06 -0.01 0.04 -0.04 1.89 1.94 1p7tB1 ILE 105 HG12 0.05 -0.10 -0.26 -0.04 1.49 1.14 1p7tB1 ILE 105 HG13 0.08 0.25 -0.04 -0.04 1.21 1.46 1p7tB1 ILE 105 HG23 0.12 0.06 -0.10 -0.04 0.93 0.96 1p7tB1 ILE 105 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.82 1p7tB1 ASP 106 H 0.20 0.10 0.12 -0.55 8.40 8.27 1p7tB1 ASP 106 HA 0.03 0.13 0.42 -0.75 4.63 4.45 1p7tB1 ASP 106 HB2 -0.05 0.06 0.11 -0.04 2.71 2.79 1p7tB1 ASP 106 HB3 -0.05 -0.10 0.16 -0.04 2.70 2.67 1p7tB1 SER 107 H -0.02 0.18 0.17 -0.55 8.46 8.25 1p7tB1 SER 107 HA 0.01 0.14 0.47 -0.75 4.49 4.36 1p7tB1 SER 107 HB2 0.01 0.05 0.07 -0.04 3.95 4.03 1p7tB1 SER 107 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 1p7tB1 GLU 108 H -0.04 0.04 -0.20 -0.55 8.60 7.86 1p7tB1 GLU 108 HA -0.04 0.11 0.33 -0.75 4.29 3.94 1p7tB1 GLU 108 HB2 -0.07 -0.08 -0.06 -0.04 2.09 1.84 1p7tB1 GLU 108 HB3 -0.04 0.05 -0.08 -0.04 1.99 1.87 1p7tB1 GLU 108 HG2 -0.06 0.20 0.12 -0.04 2.34 2.56 1p7tB1 GLU 108 HG3 -0.06 0.03 0.04 -0.04 2.34 2.31 1p7tB1 ILE 109 H 0.00 0.23 -0.67 -0.55 8.25 7.27 1p7tB1 ILE 109 HA 0.04 0.29 0.98 -0.75 4.18 4.73 1p7tB1 ILE 109 HB 0.07 0.01 -0.09 -0.04 1.89 1.83 1p7tB1 ILE 109 HG12 0.14 0.02 -0.18 -0.04 1.49 1.43 1p7tB1 ILE 109 HG13 0.03 -0.14 -0.50 -0.04 1.21 0.56 1p7tB1 ILE 109 HG23 0.11 0.03 -0.46 -0.04 0.93 0.57 1p7tB1 ILE 109 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.80 1p7tB1 THR 110 H 0.03 0.26 0.05 -0.55 8.28 8.07 1p7tB1 THR 110 HA 0.04 0.25 0.68 -0.75 4.39 4.61 1p7tB1 THR 110 HB 0.03 0.03 0.10 -0.04 4.32 4.44 1p7tB1 THR 110 HG23 0.04 0.02 -0.06 -0.04 1.22 1.19 1p7tB1 SER 111 H 0.01 0.37 -0.04 -0.55 8.46 8.25 1p7tB1 SER 111 HA 0.00 0.23 1.07 -0.75 4.49 5.04 1p7tB1 GLN 112 H -0.01 0.19 -0.04 -0.55 8.47 8.06 1p7tB1 GLN 112 HA -0.05 0.17 0.78 -0.75 4.36 4.50 1p7tB1 GLN 112 HB2 -0.06 0.01 -0.03 -0.04 2.15 2.03 1p7tB1 GLN 112 HB3 -0.10 0.00 0.01 -0.04 2.02 1.90 1p7tB1 GLN 112 HG2 -0.03 0.14 -0.10 -0.04 2.40 2.37 1p7tB1 GLN 112 HG3 -0.01 -0.08 -0.26 -0.04 2.39 2.00 1p7tB1 GLN 112 HE21 -0.00 -0.11 0.04 -0.04 6.97 6.85 1p7tB1 GLN 112 HE22 -0.05 0.52 0.16 -0.04 7.69 8.28 1p7tB1 ALA 113 H -0.12 0.34 0.12 -0.55 8.40 8.19 1p7tB1 ALA 113 HA -0.07 0.14 0.67 -0.75 4.34 4.34 1p7tB1 ALA 113 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 1p7tB1 GLY 114 H -0.28 0.33 0.25 -0.55 8.43 8.19 1p7tB1 GLY 114 HA2 -1.84 0.06 0.39 -0.51 4.01 2.11 1p7tB1 GLY 114 HA3 -0.57 0.09 0.49 -0.51 4.01 3.51 1p7tB1 PRO 115 HA 0.13 0.01 0.40 -0.51 4.44 4.48 1p7tB1 PRO 115 HB2 0.01 -0.05 -0.11 -0.04 2.28 2.09 1p7tB1 PRO 115 HB3 0.32 -0.06 0.00 -0.04 2.02 2.25 1p7tB1 PRO 115 HG2 -0.05 0.24 0.07 -0.04 2.03 2.24 1p7tB1 PRO 115 HG3 -0.06 -0.07 -0.18 -0.04 2.03 1.68 1p7tB1 PRO 115 HD2 -0.36 0.38 0.29 -0.04 3.68 3.95 1p7tB1 PRO 115 HD3 -0.88 0.13 0.17 -0.04 3.65 3.04 1p7tB1 GLN 116 H 0.14 0.56 0.30 -0.55 8.47 8.91 1p7tB1 GLN 116 HA -0.11 0.37 1.01 -0.75 4.36 4.87 1p7tB1 GLN 116 HB2 -0.04 0.11 -0.16 -0.04 2.15 2.02 1p7tB1 GLN 116 HB3 0.16 -0.08 -0.05 -0.04 2.02 2.01 1p7tB1 GLN 116 HG2 -0.50 -0.09 -0.34 -0.04 2.40 1.43 1p7tB1 GLN 116 HG3 -0.32 0.07 -0.29 -0.04 2.39 1.81 1p7tB1 GLN 116 HE21 -0.34 -0.00 -0.24 -0.04 6.97 6.34 1p7tB1 GLN 116 HE22 -0.50 0.05 -0.25 -0.04 7.69 6.95 1p7tB1 LEU 117 H -0.12 0.59 0.23 -0.55 8.37 8.53 1p7tB1 LEU 117 HA -0.11 0.11 0.62 -0.75 4.35 4.22 1p7tB1 LEU 117 HB2 -0.05 -0.05 -0.06 -0.04 1.64 1.44 1p7tB1 LEU 117 HB3 -0.07 0.11 0.05 -0.04 1.64 1.69 1p7tB1 LEU 117 HG -0.06 0.03 -0.37 -0.04 1.64 1.20 1p7tB1 LEU 117 HD13 -0.02 0.04 -0.30 -0.04 0.93 0.61 1p7tB1 LEU 117 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 1p7tB1 VAL 118 H -0.13 0.42 0.23 -0.55 8.24 8.21 1p7tB1 VAL 118 HA -0.28 0.17 1.00 -0.75 4.13 4.26 1p7tB1 VAL 118 HB -0.19 0.02 0.01 -0.04 2.12 1.93 1p7tB1 VAL 118 HG13 -0.17 -0.02 -0.16 -0.04 0.97 0.57 1p7tB1 VAL 118 HG23 -1.11 -0.00 -0.20 -0.04 0.95 -0.40 1p7tB1 VAL 119 H -0.07 0.63 0.26 -0.55 8.24 8.51 1p7tB1 VAL 119 HA 0.04 0.20 0.70 -0.75 4.13 4.32 1p7tB1 VAL 119 HB 0.02 0.01 -0.47 -0.04 2.12 1.63 1p7tB1 VAL 119 HG13 0.03 0.01 -0.32 -0.04 0.97 0.65 1p7tB1 VAL 119 HG23 0.13 0.05 -0.23 -0.04 0.95 0.86 1p7tB1 PRO 120 HA 0.02 0.06 0.59 -0.51 4.44 4.60 1p7tB1 PRO 120 HB2 -0.04 -0.10 0.05 -0.04 2.28 2.14 1p7tB1 PRO 120 HB3 -0.00 0.16 -0.06 -0.04 2.02 2.08 1p7tB1 PRO 120 HG2 -0.07 0.00 0.14 -0.04 2.03 2.05 1p7tB1 PRO 120 HG3 -0.00 0.14 0.09 -0.04 2.03 2.22 1p7tB1 PRO 120 HD2 0.11 0.11 0.21 -0.04 3.68 4.06 1p7tB1 PRO 120 HD3 0.06 0.16 0.11 -0.04 3.65 3.94 1p7tB1 ALA 121 H 0.02 0.68 0.31 -0.55 8.40 8.87 1p7tB1 ALA 121 HA 0.04 0.11 0.36 -0.75 4.34 4.10 1p7tB1 ALA 121 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.34 1p7tB1 MET 122 H -0.03 0.01 -0.29 -0.55 8.47 7.62 1p7tB1 MET 122 HA -0.05 0.10 0.35 -0.75 4.52 4.16 1p7tB1 MET 122 HB2 -0.08 -0.04 0.06 -0.04 2.15 2.04 1p7tB1 MET 122 HB3 -0.10 -0.02 0.04 -0.04 2.03 1.92 1p7tB1 MET 122 HG2 -0.16 0.07 0.08 -0.04 2.63 2.58 1p7tB1 MET 122 HG3 -0.11 0.02 0.02 -0.04 2.56 2.45 1p7tB1 MET 122 HE3 -0.08 -0.03 -0.09 -0.04 2.10 1.85 1p7tB1 ASN 123 H -0.05 0.25 -0.36 -0.55 8.53 7.83 1p7tB1 ASN 123 HA -0.05 0.13 0.82 -0.75 4.76 4.90 1p7tB1 ASN 123 HB2 -0.20 0.08 0.04 -0.04 2.88 2.76 1p7tB1 ASN 123 HB3 -0.16 0.06 0.17 -0.04 2.79 2.82 1p7tB1 ASN 123 HD21 -0.84 0.03 0.02 -0.04 7.03 6.20 1p7tB1 ASN 123 HD22 -0.73 0.08 0.04 -0.04 7.74 7.09 1p7tB1 ALA 124 H 0.00 0.28 0.12 -0.55 8.40 8.26 1p7tB1 ALA 124 HA 0.04 0.10 0.26 -0.75 4.34 3.99 1p7tB1 ALA 124 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 1p7tB1 ARG 125 H 0.07 0.11 -0.12 -0.55 8.46 7.97 1p7tB1 ARG 125 HA 0.08 0.11 0.31 -0.75 4.34 4.08 1p7tB1 ARG 125 HB2 0.09 0.09 0.04 -0.04 1.90 2.08 1p7tB1 ARG 125 HB3 0.17 -0.07 0.07 -0.04 1.80 1.93 1p7tB1 ARG 125 HG2 0.35 -0.01 -0.21 -0.04 1.67 1.75 1p7tB1 ARG 125 HG3 0.09 0.02 -0.08 -0.04 1.67 1.66 1p7tB1 ARG 125 HD2 0.10 0.05 -0.02 -0.04 3.22 3.31 1p7tB1 ARG 125 HD3 0.23 -0.01 -0.01 -0.04 3.22 3.38 1p7tB1 TYR 126 H 0.36 0.08 -0.26 -0.55 8.29 7.92 1p7tB1 TYR 126 HA 0.01 0.06 0.30 -0.75 4.56 4.18 1p7tB1 TYR 126 HB2 0.00 0.10 0.14 -0.04 3.06 3.26 1p7tB1 TYR 126 HB3 0.01 0.01 -0.01 -0.04 2.98 2.94 1p7tB1 TYR 126 HD2 0.01 -0.09 -0.00 -0.04 7.15 7.02 1p7tB1 TYR 126 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 1p7tB1 ALA 127 H 0.14 0.72 -0.04 -0.55 8.40 8.67 1p7tB1 ALA 127 HA 0.07 -0.05 0.25 -0.75 4.34 3.85 1p7tB1 ALA 127 HB3 0.06 0.02 -0.06 -0.04 1.41 1.40 1p7tB1 LEU 128 H 0.06 0.92 -0.15 -0.55 8.37 8.65 1p7tB1 LEU 128 HA 0.04 0.02 0.36 -0.75 4.35 4.02 1p7tB1 LEU 128 HB2 0.04 0.04 -0.02 -0.04 1.64 1.66 1p7tB1 LEU 128 HB3 0.03 0.00 -0.24 -0.04 1.64 1.39 1p7tB1 LEU 128 HG 0.04 0.02 -0.10 -0.04 1.64 1.57 1p7tB1 LEU 128 HD13 0.03 -0.02 -0.45 -0.04 0.93 0.44 1p7tB1 LEU 128 HD23 0.03 -0.03 -0.26 -0.04 0.89 0.60 1p7tB1 ASN 129 H 0.04 0.49 -0.30 -0.55 8.53 8.21 1p7tB1 ASN 129 HA 0.00 0.01 0.26 -0.75 4.76 4.28 1p7tB1 ASN 129 HB2 -0.04 0.24 0.17 -0.04 2.88 3.21 1p7tB1 ASN 129 HB3 -0.08 0.02 0.15 -0.04 2.79 2.84 1p7tB1 ASN 129 HD21 -0.10 -0.05 -0.02 -0.04 7.03 6.82 1p7tB1 ASN 129 HD22 -0.21 -0.02 -0.01 -0.04 7.74 7.45 1p7tB1 ALA 130 H 0.02 0.74 -0.13 -0.55 8.40 8.48 1p7tB1 ALA 130 HA -0.01 -0.09 0.27 -0.75 4.34 3.76 1p7tB1 ALA 130 HB3 0.02 0.01 -0.11 -0.04 1.41 1.29 1p7tB1 ALA 131 H 0.03 0.67 -0.17 -0.55 8.40 8.38 1p7tB1 ALA 131 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 1p7tB1 ALA 131 HB3 0.05 0.06 0.11 -0.04 1.41 1.59 1p7tB1 ASN 132 H 0.03 0.55 -0.33 -0.55 8.53 8.24 1p7tB1 ASN 132 HA 0.08 0.17 0.76 -0.75 4.76 5.01 1p7tB1 ASN 132 HB2 0.03 0.10 0.14 -0.04 2.88 3.11 1p7tB1 ASN 132 HB3 0.06 -0.06 0.18 -0.04 2.79 2.93 1p7tB1 ASN 132 HD21 0.02 0.37 0.15 -0.04 7.03 7.54 1p7tB1 ASN 132 HD22 0.02 -0.08 -0.05 -0.04 7.74 7.58 1p7tB1 ALA 133 H 0.02 0.33 -0.44 -0.55 8.40 7.76 1p7tB1 ALA 133 HA 0.02 0.11 0.35 -0.75 4.34 4.05 1p7tB1 ALA 133 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1p7tB1 ARG 134 H 0.01 0.25 -0.75 -0.55 8.46 7.42 1p7tB1 ARG 134 HA -0.22 0.08 0.10 -0.75 4.34 3.54 1p7tB1 ARG 134 HB2 -0.04 0.07 -0.54 -0.04 1.90 1.35 1p7tB1 ARG 134 HB3 0.07 0.12 -0.37 -0.04 1.80 1.58 1p7tB1 ARG 134 HG2 -0.03 0.15 -0.36 -0.04 1.67 1.39 1p7tB1 ARG 134 HG3 -1.19 -0.11 -0.42 -0.04 1.67 -0.09 1p7tB1 ARG 134 HD2 -0.41 -0.18 -0.25 -0.04 3.22 2.34 1p7tB1 ARG 134 HD3 -0.15 0.19 -0.12 -0.04 3.22 3.11 1p7tB1 TRP 135 H 0.11 0.47 -0.27 -0.55 7.97 7.73 1p7tB1 TRP 135 HA 0.01 0.21 0.89 -0.75 4.62 4.99 1p7tB1 TRP 135 HB2 -0.00 0.06 0.05 -0.04 3.23 3.30 1p7tB1 TRP 135 HB3 0.01 -0.12 -0.12 -0.04 3.23 2.95 1p7tB1 TRP 135 HD1 -0.00 0.23 -0.16 -0.04 7.22 7.25 1p7tB1 TRP 135 HE1 0.01 0.43 -0.04 -0.04 10.20 10.56 1p7tB1 TRP 135 HE3 0.04 -0.08 -0.37 -0.04 7.59 7.14 1p7tB1 TRP 135 HZ2 -0.04 0.01 -0.13 -0.04 7.44 7.24 1p7tB1 TRP 135 HZ3 0.07 -0.06 -0.33 -0.04 7.13 6.77 1p7tB1 TRP 135 HH2 -0.16 -0.02 -0.13 -0.04 7.19 6.84 1p7tB1 GLY 136 H 0.11 0.72 0.23 -0.55 8.43 8.95 1p7tB1 GLY 136 HA2 0.08 0.19 0.91 -0.51 4.01 4.68 1p7tB1 GLY 136 HA3 0.03 0.04 0.19 -0.51 4.01 3.76 1p7tB1 SER 137 H 0.03 0.19 0.14 -0.55 8.46 8.27 1p7tB1 SER 137 HA 0.01 0.17 0.56 -0.75 4.49 4.48 1p7tB1 SER 137 HB2 0.01 0.11 0.09 -0.04 3.95 4.12 1p7tB1 SER 137 HB3 0.02 0.05 0.18 -0.04 3.93 4.13 1p7tB1 LEU 138 H -0.03 0.71 0.50 -0.55 8.37 9.00 1p7tB1 LEU 138 HA -0.04 0.08 0.42 -0.75 4.35 4.06 1p7tB1 LEU 138 HB2 -0.04 0.08 0.03 -0.04 1.64 1.66 1p7tB1 LEU 138 HB3 -0.02 0.02 0.10 -0.04 1.64 1.69 1p7tB1 LEU 138 HG 0.08 -0.04 -0.20 -0.04 1.64 1.44 1p7tB1 LEU 138 HD13 -0.17 -0.00 -0.03 -0.04 0.93 0.69 1p7tB1 LEU 138 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.73 1p7tB1 TYR 139 H 0.08 0.16 0.03 -0.55 8.29 8.01 1p7tB1 TYR 139 HA 0.01 0.13 0.35 -0.75 4.56 4.29 1p7tB1 TYR 139 HB2 0.01 -0.08 0.13 -0.04 3.06 3.09 1p7tB1 TYR 139 HB3 0.03 0.06 -0.03 -0.04 2.98 3.00 1p7tB1 TYR 139 HD2 0.04 0.05 -0.09 -0.04 7.15 7.11 1p7tB1 TYR 139 HE2 0.08 0.09 -0.26 -0.04 6.85 6.72 1p7tB1 ASP 140 H 0.10 0.06 -0.29 -0.55 8.40 7.71 1p7tB1 ASP 140 HA 0.06 0.09 0.35 -0.75 4.63 4.37 1p7tB1 ASP 140 HB2 0.02 0.05 0.05 -0.04 2.71 2.79 1p7tB1 ASP 140 HB3 0.01 0.03 -0.01 -0.04 2.70 2.70 1p7tB1 ALA 141 H 0.00 0.43 -0.26 -0.55 8.40 8.03 1p7tB1 ALA 141 HA -0.04 -0.02 0.35 -0.75 4.34 3.87 1p7tB1 ALA 141 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 1p7tB1 LEU 142 H -0.08 0.54 -0.27 -0.55 8.37 8.01 1p7tB1 LEU 142 HA -0.30 -0.04 0.32 -0.75 4.35 3.58 1p7tB1 LEU 142 HB2 -0.13 0.07 0.10 -0.04 1.64 1.65 1p7tB1 LEU 142 HB3 -0.35 -0.04 -0.10 -0.04 1.64 1.10 1p7tB1 LEU 142 HG -0.40 -0.03 -0.04 -0.04 1.64 1.13 1p7tB1 LEU 142 HD13 -0.24 0.00 -0.11 -0.04 0.93 0.55 1p7tB1 LEU 142 HD23 -1.31 -0.02 -0.10 -0.04 0.89 -0.58 1p7tB1 TYR 143 H 0.08 0.55 -0.07 -0.55 8.29 8.31 1p7tB1 TYR 143 HA -0.09 0.01 0.42 -0.75 4.56 4.15 1p7tB1 TYR 143 HB2 -0.02 0.02 0.11 -0.04 3.06 3.14 1p7tB1 TYR 143 HB3 -0.00 0.02 0.09 -0.04 2.98 3.05 1p7tB1 TYR 143 HD2 -0.00 0.03 -0.21 -0.04 7.15 6.92 1p7tB1 TYR 143 HE2 -0.13 0.00 -0.02 -0.04 6.85 6.66 1p7tB1 GLY 144 H 0.09 0.45 -0.21 -0.55 8.43 8.21 1p7tB1 GLY 144 HA2 0.05 0.21 0.86 -0.51 4.01 4.62 1p7tB1 GLY 144 HA3 0.08 -0.06 0.36 -0.51 4.01 3.87 1p7tB1 SER 145 H -0.09 0.54 -0.38 -0.55 8.46 7.97 1p7tB1 SER 145 HA -0.05 0.13 0.85 -0.75 4.49 4.67 1p7tB1 SER 145 HB2 -0.12 -0.21 0.11 -0.04 3.95 3.69 1p7tB1 SER 145 HB3 -0.12 0.40 0.01 -0.04 3.93 4.18 1p7tB1 ASP 146 H -0.06 0.03 0.17 -0.55 8.40 7.99 1p7tB1 ASP 146 HA -0.08 0.38 0.51 -0.75 4.63 4.69 1p7tB1 ASP 146 HB2 -0.02 0.05 0.16 -0.04 2.71 2.86 1p7tB1 ASP 146 HB3 -0.02 0.10 0.12 -0.04 2.70 2.86 1p7tB1 ILE 147 H -0.18 0.07 -0.50 -0.55 8.25 7.10 1p7tB1 ILE 147 HA -0.12 -0.02 0.39 -0.75 4.18 3.68 1p7tB1 ILE 147 HB -0.44 0.05 -0.02 -0.04 1.89 1.44 1p7tB1 ILE 147 HG12 -0.18 -0.00 -0.07 -0.04 1.49 1.20 1p7tB1 ILE 147 HG13 -0.25 -0.18 -0.31 -0.04 1.21 0.44 1p7tB1 ILE 147 HG23 -0.68 0.02 -0.24 -0.04 0.93 -0.01 1p7tB1 ILE 147 HD13 -0.79 0.02 -0.09 -0.04 0.88 -0.02 1p7tB1 ILE 148 H -0.21 0.29 -0.22 -0.55 8.25 7.56 1p7tB1 ILE 148 HA -0.09 0.23 0.92 -0.75 4.18 4.48 1p7tB1 ILE 148 HB -0.20 0.08 0.04 -0.04 1.89 1.77 1p7tB1 ILE 148 HG12 -0.41 -0.16 -0.22 -0.04 1.49 0.66 1p7tB1 ILE 148 HG13 -0.27 0.02 -0.18 -0.04 1.21 0.75 1p7tB1 ILE 148 HG23 -0.08 0.00 -0.07 -0.04 0.93 0.74 1p7tB1 ILE 148 HD13 -0.28 -0.01 -0.21 -0.04 0.88 0.33 1p7tB1 PRO 149 HA -0.05 0.06 0.59 -0.51 4.44 4.53 1p7tB1 PRO 149 HB2 -0.02 -0.02 -0.05 -0.04 2.28 2.15 1p7tB1 PRO 149 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 1p7tB1 PRO 149 HG2 0.02 -0.02 0.05 -0.04 2.03 2.04 1p7tB1 PRO 149 HG3 0.01 0.07 0.00 -0.04 2.03 2.07 1p7tB1 PRO 149 HD2 0.00 0.02 0.20 -0.04 3.68 3.85 1p7tB1 PRO 149 HD3 -0.01 0.52 0.29 -0.04 3.65 4.41 1p7tB1 GLN 150 H -0.05 0.12 0.18 -0.55 8.47 8.17 1p7tB1 GLN 150 HA -0.10 0.07 0.48 -0.75 4.36 4.06 1p7tB1 GLN 150 HB2 -0.07 0.05 0.14 -0.04 2.15 2.24 1p7tB1 GLN 150 HB3 -0.04 -0.05 0.19 -0.04 2.02 2.08 1p7tB1 GLN 150 HG2 -0.04 -0.02 -0.01 -0.04 2.40 2.28 1p7tB1 GLN 150 HG3 -0.05 -0.02 -0.37 -0.04 2.39 1.92 1p7tB1 GLN 150 HE21 -0.14 -0.00 0.02 -0.04 6.97 6.81 1p7tB1 GLN 150 HE22 -0.08 -0.01 0.04 -0.04 7.69 7.60 1p7tB1 GLU 151 H -0.07 0.14 0.13 -0.55 8.60 8.26 1p7tB1 GLU 151 HA -0.03 0.16 0.36 -0.75 4.29 4.03 1p7tB1 GLU 151 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.05 1p7tB1 GLU 151 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 1p7tB1 GLU 151 HG2 -0.05 0.20 -0.02 -0.04 2.34 2.43 1p7tB1 GLU 151 HG3 -0.05 -0.05 -0.01 -0.04 2.34 2.20 1p7tB1 SER 156 HA 0.05 -0.08 0.21 -0.75 4.49 3.92 1p7tB1 SER 156 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 1p7tB1 SER 156 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1p7tB1 GLY 157 H 0.08 0.24 0.19 -0.55 8.43 8.39 1p7tB1 GLY 157 HA2 0.06 -0.02 0.34 -0.51 4.01 3.87 1p7tB1 GLY 157 HA3 0.06 0.16 0.72 -0.51 4.01 4.44 1p7tB1 TYR 158 H 0.17 0.13 0.13 -0.55 8.29 8.16 1p7tB1 TYR 158 HA 0.05 0.15 0.61 -0.75 4.56 4.61 1p7tB1 TYR 158 HB2 -0.07 -0.00 0.04 -0.04 3.06 2.99 1p7tB1 TYR 158 HB3 -0.01 0.02 0.06 -0.04 2.98 3.01 1p7tB1 TYR 158 HD2 -0.19 0.04 -0.12 -0.04 7.15 6.84 1p7tB1 TYR 158 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.72 1p7tB1 ASP 159 H -0.27 0.17 0.10 -0.55 8.40 7.85 1p7tB1 ASP 159 HA -0.15 0.25 0.83 -0.75 4.63 4.80 1p7tB1 ASP 159 HB2 -0.05 0.21 -0.09 -0.04 2.71 2.74 1p7tB1 ASP 159 HB3 -0.11 0.01 0.18 -0.04 2.70 2.74 1p7tB1 PRO 160 HA -0.35 0.06 0.29 -0.51 4.44 3.93 1p7tB1 PRO 160 HB2 0.01 0.07 -0.14 -0.04 2.28 2.18 1p7tB1 PRO 160 HB3 0.13 0.09 0.05 -0.04 2.02 2.25 1p7tB1 PRO 160 HG2 -0.01 0.03 0.06 -0.04 2.03 2.06 1p7tB1 PRO 160 HG3 0.06 0.11 0.05 -0.04 2.03 2.21 1p7tB1 PRO 160 HD2 -0.08 0.12 0.25 -0.04 3.68 3.93 1p7tB1 PRO 160 HD3 -0.03 0.30 0.08 -0.04 3.65 3.95 1p7tB1 GLN 161 H -0.10 0.14 -0.23 -0.55 8.47 7.73 1p7tB1 GLN 161 HA -0.04 0.11 0.50 -0.75 4.36 4.18 1p7tB1 GLN 161 HB2 -0.04 0.04 0.09 -0.04 2.15 2.20 1p7tB1 GLN 161 HB3 -0.07 -0.01 0.09 -0.04 2.02 2.00 1p7tB1 GLN 161 HG2 -0.07 0.01 -0.17 -0.04 2.40 2.13 1p7tB1 GLN 161 HG3 -0.05 -0.03 -0.20 -0.04 2.39 2.08 1p7tB1 GLN 161 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1p7tB1 GLN 161 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1p7tB1 ARG 162 H -0.15 0.12 -0.10 -0.55 8.46 7.77 1p7tB1 ARG 162 HA -0.13 0.06 0.37 -0.75 4.34 3.88 1p7tB1 ARG 162 HB2 -0.25 0.00 0.11 -0.04 1.90 1.72 1p7tB1 ARG 162 HB3 -0.31 0.05 0.18 -0.04 1.80 1.68 1p7tB1 ARG 162 HG2 -0.65 -0.05 -0.19 -0.04 1.67 0.74 1p7tB1 ARG 162 HG3 -0.34 -0.01 0.03 -0.04 1.67 1.32 1p7tB1 ARG 162 HD2 -0.46 -0.03 0.01 -0.04 3.22 2.69 1p7tB1 ARG 162 HD3 -1.45 -0.03 0.02 -0.04 3.22 1.72 1p7tB1 GLY 163 H -0.20 0.61 -0.08 -0.55 8.43 8.22 1p7tB1 GLY 163 HA2 0.20 0.01 0.32 -0.51 4.01 4.02 1p7tB1 GLY 163 HA3 0.12 0.03 0.25 -0.51 4.01 3.90 1p7tB1 GLU 164 H -0.02 0.48 -0.40 -0.55 8.60 8.11 1p7tB1 GLU 164 HA 0.02 0.01 0.47 -0.75 4.29 4.03 1p7tB1 GLU 164 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 1p7tB1 GLU 164 HB3 -0.01 0.20 0.23 -0.04 1.99 2.37 1p7tB1 GLU 164 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1p7tB1 GLU 164 HG3 0.02 -0.03 -0.30 -0.04 2.34 1.99 1p7tB1 GLN 165 H -0.02 0.44 -0.09 -0.55 8.47 8.25 1p7tB1 GLN 165 HA 0.04 0.01 0.46 -0.75 4.36 4.11 1p7tB1 GLN 165 HB2 -0.05 0.19 0.20 -0.04 2.15 2.45 1p7tB1 GLN 165 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 1p7tB1 GLN 165 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 1p7tB1 GLN 165 HG3 -0.02 0.05 0.04 -0.04 2.39 2.42 1p7tB1 GLN 165 HE21 -0.05 0.33 0.04 -0.04 6.97 7.26 1p7tB1 GLN 165 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.60 1p7tB1 VAL 166 H -0.02 0.60 -0.18 -0.55 8.24 8.09 1p7tB1 VAL 166 HA -0.01 0.00 0.28 -0.75 4.13 3.65 1p7tB1 VAL 166 HB -0.06 0.16 0.16 -0.04 2.12 2.34 1p7tB1 VAL 166 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.62 1p7tB1 VAL 166 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 1p7tB1 ILE 167 H -0.06 0.63 -0.10 -0.55 8.25 8.16 1p7tB1 ILE 167 HA -0.09 -0.05 0.45 -0.75 4.18 3.73 1p7tB1 ILE 167 HB 0.00 0.15 0.18 -0.04 1.89 2.17 1p7tB1 ILE 167 HG12 -0.30 -0.05 -0.03 -0.04 1.49 1.07 1p7tB1 ILE 167 HG13 -0.35 -0.03 0.05 -0.04 1.21 0.84 1p7tB1 ILE 167 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.90 1p7tB1 ILE 167 HD13 0.02 -0.00 -0.13 -0.04 0.88 0.72 1p7tB1 ALA 168 H 0.07 0.61 -0.27 -0.55 8.40 8.27 1p7tB1 ALA 168 HA 0.09 -0.01 0.42 -0.75 4.34 4.09 1p7tB1 ALA 168 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 1p7tB1 TRP 169 H 0.29 0.62 -0.18 -0.55 7.97 8.15 1p7tB1 TRP 169 HA 0.04 0.02 0.43 -0.75 4.62 4.34 1p7tB1 TRP 169 HB2 -0.02 0.18 0.12 -0.04 3.23 3.47 1p7tB1 TRP 169 HB3 -0.01 0.07 0.09 -0.04 3.23 3.35 1p7tB1 TRP 169 HD1 -0.02 0.01 -0.04 -0.04 7.22 7.13 1p7tB1 TRP 169 HE1 -0.04 0.02 -0.06 -0.04 10.20 10.08 1p7tB1 TRP 169 HE3 -0.03 0.00 -0.45 -0.04 7.59 7.08 1p7tB1 TRP 169 HZ2 -0.32 0.01 -0.07 -0.04 7.44 7.02 1p7tB1 TRP 169 HZ3 -0.32 -0.00 -0.10 -0.04 7.13 6.67 1p7tB1 TRP 169 HH2 -0.39 0.03 -0.06 -0.04 7.19 6.72 1p7tB1 VAL 170 H 0.37 0.48 -0.24 -0.55 8.24 8.29 1p7tB1 VAL 170 HA 0.41 0.05 0.45 -0.75 4.13 4.29 1p7tB1 VAL 170 HB 0.39 0.13 0.09 -0.04 2.12 2.69 1p7tB1 VAL 170 HG13 0.26 -0.02 -0.17 -0.04 0.97 1.00 1p7tB1 VAL 170 HG23 0.43 0.03 -0.07 -0.04 0.95 1.29 1p7tB1 ARG 171 H 0.16 0.59 -0.10 -0.55 8.46 8.57 1p7tB1 ARG 171 HA 0.06 0.02 0.35 -0.75 4.34 4.02 1p7tB1 ARG 171 HB2 0.10 0.08 -0.03 -0.04 1.90 2.01 1p7tB1 ARG 171 HB3 0.16 -0.21 -0.18 -0.04 1.80 1.54 1p7tB1 ARG 171 HG2 0.15 0.26 0.06 -0.04 1.67 2.10 1p7tB1 ARG 171 HG3 0.12 -0.01 -0.06 -0.04 1.67 1.68 1p7tB1 ARG 171 HD2 0.22 -0.13 -0.19 -0.04 3.22 3.08 1p7tB1 ARG 171 HD3 0.19 -0.05 -0.08 -0.04 3.22 3.25 1p7tB1 ARG 172 H 0.03 0.58 -0.41 -0.55 8.46 8.11 1p7tB1 ARG 172 HA -0.02 -0.03 0.44 -0.75 4.34 3.98 1p7tB1 ARG 172 HB2 -0.08 0.18 0.14 -0.04 1.90 2.09 1p7tB1 ARG 172 HB3 -0.26 0.10 0.02 -0.04 1.80 1.61 1p7tB1 ARG 172 HG2 -0.11 -0.01 0.02 -0.04 1.67 1.52 1p7tB1 ARG 172 HG3 -0.05 -0.07 0.02 -0.04 1.67 1.53 1p7tB1 ARG 172 HD2 -0.19 0.01 -0.03 -0.04 3.22 2.97 1p7tB1 ARG 172 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.05 1p7tB1 PHE 173 H 0.05 0.41 -0.28 -0.55 8.34 7.97 1p7tB1 PHE 173 HA -0.20 0.07 0.53 -0.75 4.62 4.27 1p7tB1 PHE 173 HB2 -0.34 -0.00 0.05 -0.04 3.15 2.81 1p7tB1 PHE 173 HB3 -0.03 0.05 0.17 -0.04 3.06 3.21 1p7tB1 PHE 173 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 1p7tB1 PHE 173 HE2 -0.06 0.03 -0.08 -0.04 7.38 7.23 1p7tB1 PHE 173 HZ -0.53 0.05 -0.07 -0.04 7.32 6.73 1p7tB1 LEU 174 H -0.05 0.54 -0.23 -0.55 8.37 8.08 1p7tB1 LEU 174 HA -0.49 0.03 0.32 -0.75 4.35 3.46 1p7tB1 LEU 174 HB2 -0.41 0.06 0.19 -0.04 1.64 1.43 1p7tB1 LEU 174 HB3 -1.73 -0.02 -0.04 -0.04 1.64 -0.19 1p7tB1 LEU 174 HG 0.02 0.23 -0.01 -0.04 1.64 1.84 1p7tB1 LEU 174 HD13 -0.30 -0.03 -0.10 -0.04 0.93 0.46 1p7tB1 LEU 174 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 1p7tB1 ASP 175 H -0.05 0.67 -0.17 -0.55 8.40 8.30 1p7tB1 ASP 175 HA 0.25 -0.08 0.33 -0.75 4.63 4.37 1p7tB1 ASP 175 HB2 0.01 0.12 0.19 -0.04 2.71 2.99 1p7tB1 ASP 175 HB3 0.03 0.01 -0.01 -0.04 2.70 2.68 1p7tB1 GLU 176 H -0.18 0.29 -0.65 -0.55 8.60 7.51 1p7tB1 GLU 176 HA -0.07 0.09 0.65 -0.75 4.29 4.20 1p7tB1 GLU 176 HB2 -0.16 0.09 0.14 -0.04 2.09 2.12 1p7tB1 GLU 176 HB3 -0.14 0.00 -0.14 -0.04 1.99 1.67 1p7tB1 GLU 176 HG2 -0.06 -0.04 -0.03 -0.04 2.34 2.17 1p7tB1 GLU 176 HG3 -0.07 -0.05 -0.02 -0.04 2.34 2.16 1p7tB1 SER 177 H -0.49 0.66 0.03 -0.55 8.46 8.12 1p7tB1 SER 177 HA -0.15 0.31 1.18 -0.75 4.49 5.08 1p7tB1 SER 177 HB2 -0.96 -0.02 0.00 -0.04 3.95 2.93 1p7tB1 SER 177 HB3 -0.17 -0.00 0.04 -0.04 3.93 3.76 1p7tB1 LEU 178 H -0.17 0.57 -0.11 -0.55 8.37 8.10 1p7tB1 LEU 178 HA 0.01 0.10 0.64 -0.75 4.35 4.35 1p7tB1 LEU 178 HB2 -0.05 -0.07 0.10 -0.04 1.64 1.58 1p7tB1 LEU 178 HB3 0.06 -0.07 0.09 -0.04 1.64 1.69 1p7tB1 LEU 178 HG -0.09 0.21 -0.52 -0.04 1.64 1.20 1p7tB1 LEU 178 HD13 -0.22 -0.02 -0.15 -0.04 0.93 0.50 1p7tB1 LEU 178 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74 1p7tB1 PRO 179 HA 0.18 -0.02 0.45 -0.51 4.44 4.55 1p7tB1 PRO 179 HB2 0.01 -0.00 -0.21 -0.04 2.28 2.04 1p7tB1 PRO 179 HB3 0.02 0.13 0.10 -0.04 2.02 2.24 1p7tB1 PRO 179 HG2 0.01 -0.09 -0.03 -0.04 2.03 1.88 1p7tB1 PRO 179 HG3 -0.01 0.14 -0.02 -0.04 2.03 2.10 1p7tB1 PRO 179 HD2 0.01 0.10 -0.22 -0.04 3.68 3.53 1p7tB1 PRO 179 HD3 -0.03 0.17 -0.62 -0.04 3.65 3.12 1p7tB1 LEU 180 H -0.08 0.09 0.10 -0.55 8.37 7.94 1p7tB1 LEU 180 HA -0.08 0.10 0.52 -0.75 4.35 4.13 1p7tB1 LEU 180 HB2 -0.15 0.06 -0.40 -0.04 1.64 1.11 1p7tB1 LEU 180 HB3 -0.15 -0.00 -0.12 -0.04 1.64 1.32 1p7tB1 LEU 180 HG -0.70 -0.07 -0.15 -0.04 1.64 0.68 1p7tB1 LEU 180 HD13 -0.33 -0.03 -0.46 -0.04 0.93 0.07 1p7tB1 LEU 180 HD23 -0.51 0.02 -0.21 -0.04 0.89 0.15 1p7tB1 GLU 181 H -0.05 0.74 0.11 -0.55 8.60 8.85 1p7tB1 GLU 181 HA -0.02 0.07 0.23 -0.75 4.29 3.81 1p7tB1 ASN 182 H -0.06 0.11 -0.16 -0.55 8.53 7.88 1p7tB1 ASN 182 HA -0.04 0.17 0.69 -0.75 4.76 4.83 1p7tB1 ASN 182 HB2 -0.04 -0.05 0.01 -0.04 2.88 2.76 1p7tB1 ASN 182 HB3 -0.04 -0.04 -0.05 -0.04 2.79 2.63 1p7tB1 ASN 182 HD21 -0.02 -0.02 0.06 -0.04 7.03 7.01 1p7tB1 ASN 182 HD22 -0.02 -0.03 0.20 -0.04 7.74 7.84 1p7tB1 GLY 183 H -0.04 0.18 0.07 -0.55 8.43 8.10 1p7tB1 GLY 183 HA2 -0.04 -0.00 0.29 -0.51 4.01 3.74 1p7tB1 GLY 183 HA3 -0.07 0.18 0.73 -0.51 4.01 4.34 1p7tB1 SER 184 H -0.05 0.21 0.17 -0.55 8.46 8.24 1p7tB1 SER 184 HA -0.02 0.27 1.00 -0.75 4.49 4.99 1p7tB1 SER 184 HB2 0.01 0.17 -0.07 -0.04 3.95 4.02 1p7tB1 SER 184 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.91 1p7tB1 TYR 185 H 0.19 0.29 0.13 -0.55 8.29 8.35 1p7tB1 TYR 185 HA 0.04 0.11 0.34 -0.75 4.56 4.29 1p7tB1 TYR 185 HB2 0.05 0.08 0.11 -0.04 3.06 3.25 1p7tB1 TYR 185 HB3 0.09 0.02 0.02 -0.04 2.98 3.07 1p7tB1 TYR 185 HD2 0.11 -0.02 -0.11 -0.04 7.15 7.09 1p7tB1 TYR 185 HE2 0.09 0.14 -0.22 -0.04 6.85 6.82 1p7tB1 GLN 186 H 0.11 0.01 -0.41 -0.55 8.47 7.63 1p7tB1 GLN 186 HA 0.09 0.12 0.45 -0.75 4.36 4.27 1p7tB1 ASP 187 H -0.00 0.60 -0.31 -0.55 8.40 8.14 1p7tB1 ASP 187 HA -0.01 0.29 0.75 -0.75 4.63 4.91 1p7tB1 ASP 187 HB2 -0.06 0.04 0.04 -0.04 2.71 2.69 1p7tB1 ASP 187 HB3 -0.04 -0.19 0.24 -0.04 2.70 2.66 1p7tB1 VAL 188 H -0.02 0.31 -0.36 -0.55 8.24 7.62 1p7tB1 VAL 188 HA -0.16 0.12 0.72 -0.75 4.13 4.05 1p7tB1 VAL 188 HB -0.07 0.02 -0.04 -0.04 2.12 1.98 1p7tB1 VAL 188 HG13 -0.71 0.03 -0.35 -0.04 0.97 -0.10 1p7tB1 VAL 188 HG23 -0.16 -0.02 -0.16 -0.04 0.95 0.56 1p7tB1 VAL 189 H -0.20 0.79 0.38 -0.55 8.24 8.66 1p7tB1 VAL 189 HA -0.15 0.27 0.79 -0.75 4.13 4.28 1p7tB1 VAL 189 HB -0.13 0.01 0.05 -0.04 2.12 2.01 1p7tB1 VAL 189 HG13 -0.08 -0.01 -0.27 -0.04 0.97 0.56 1p7tB1 VAL 189 HG23 -0.11 -0.00 -0.22 -0.04 0.95 0.57 1p7tB1 ALA 190 H -0.27 0.36 0.33 -0.55 8.40 8.27 1p7tB1 ALA 190 HA -0.23 0.19 0.60 -0.75 4.34 4.15 1p7tB1 ALA 190 HB3 -0.09 0.05 -0.00 -0.04 1.41 1.33 1p7tB1 PHE 191 H 0.03 0.24 0.20 -0.55 8.34 8.26 1p7tB1 PHE 191 HA -0.05 0.25 1.09 -0.75 4.62 5.15 1p7tB1 PHE 191 HB2 0.01 0.02 0.03 -0.04 3.15 3.18 1p7tB1 PHE 191 HB3 -0.03 -0.00 -0.03 -0.04 3.06 2.96 1p7tB1 PHE 191 HD2 0.01 0.07 -0.08 -0.04 7.28 7.23 1p7tB1 PHE 191 HE2 0.07 -0.02 -0.17 -0.04 7.38 7.23 1p7tB1 PHE 191 HZ 0.22 -0.03 -0.14 -0.04 7.32 7.34 1p7tB1 LYS 192 H 0.06 0.46 0.38 -0.55 8.42 8.76 1p7tB1 LYS 192 HA -0.03 0.26 0.75 -0.75 4.32 4.54 1p7tB1 VAL 193 H -0.16 0.75 0.29 -0.55 8.24 8.57 1p7tB1 VAL 193 HA -0.31 0.28 0.89 -0.75 4.13 4.23 1p7tB1 VAL 193 HB -0.30 -0.12 0.15 -0.04 2.12 1.82 1p7tB1 VAL 193 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.69 1p7tB1 VAL 193 HG23 -0.87 0.03 -0.05 -0.04 0.95 0.02 1p7tB1 VAL 194 H -0.13 0.83 0.23 -0.55 8.24 8.63 1p7tB1 VAL 194 HA -0.03 0.00 0.70 -0.75 4.13 4.05 1p7tB1 VAL 194 HB -0.06 0.03 -0.18 -0.04 2.12 1.87 1p7tB1 VAL 194 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 1p7tB1 VAL 194 HG23 -0.03 0.09 -0.01 -0.04 0.95 0.96 1p7tB1 ASP 195 H 0.01 0.17 0.10 -0.55 8.40 8.13 1p7tB1 ASP 195 HA 0.03 0.05 0.31 -0.75 4.63 4.26 1p7tB1 LYS 196 H 0.07 0.08 -0.08 -0.55 8.42 7.94 1p7tB1 LYS 196 HA 0.20 0.29 0.14 -0.75 4.32 4.20 1p7tB1 LYS 196 HB2 0.09 0.37 -0.08 -0.04 1.87 2.21 1p7tB1 LYS 196 HB3 0.13 -0.08 -0.04 -0.04 1.79 1.76 1p7tB1 GLN 197 H 0.03 -0.03 -0.89 -0.55 8.47 7.03 1p7tB1 GLN 197 HA 0.14 0.21 0.86 -0.75 4.36 4.81 1p7tB1 GLN 197 HB2 0.02 0.16 -0.16 -0.04 2.15 2.13 1p7tB1 GLN 197 HB3 -0.04 0.02 -0.09 -0.04 2.02 1.87 1p7tB1 GLN 197 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.36 1p7tB1 GLN 197 HG3 0.05 -0.08 0.11 -0.04 2.39 2.43 1p7tB1 GLN 197 HE21 0.14 -0.00 -0.02 -0.04 6.97 7.04 1p7tB1 GLN 197 HE22 0.14 -0.06 -0.01 -0.04 7.69 7.72 1p7tB1 LEU 198 H -0.27 0.15 0.19 -0.55 8.37 7.89 1p7tB1 LEU 198 HA -0.51 0.38 1.63 -0.75 4.35 5.10 1p7tB1 LEU 198 HB2 -0.63 0.05 0.05 -0.04 1.64 1.08 1p7tB1 LEU 198 HB3 -1.31 -0.02 0.03 -0.04 1.64 0.30 1p7tB1 LEU 198 HG -0.05 0.09 -0.35 -0.04 1.64 1.28 1p7tB1 LEU 198 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.75 1p7tB1 LEU 198 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 1p7tB1 ARG 199 H -0.16 0.90 0.48 -0.55 8.46 9.13 1p7tB1 ARG 199 HA -0.07 0.21 0.99 -0.75 4.34 4.72 1p7tB1 ARG 199 HB2 -0.08 0.06 0.08 -0.04 1.90 1.92 1p7tB1 ARG 199 HB3 -0.06 -0.03 -0.02 -0.04 1.80 1.65 1p7tB1 ARG 199 HG2 -0.09 -0.00 -0.21 -0.04 1.67 1.32 1p7tB1 ARG 199 HG3 -0.06 -0.05 -0.11 -0.04 1.67 1.41 1p7tB1 ILE 200 H -0.06 1.17 0.40 -0.55 8.25 9.21 1p7tB1 ILE 200 HA -0.11 0.36 1.48 -0.75 4.18 5.16 1p7tB1 ILE 200 HB -0.11 -0.11 -0.13 -0.04 1.89 1.50 1p7tB1 ILE 200 HG12 0.33 -0.01 -0.23 -0.04 1.49 1.54 1p7tB1 ILE 200 HG13 0.13 0.02 -0.77 -0.04 1.21 0.55 1p7tB1 ILE 200 HG23 -0.42 0.02 -0.11 -0.04 0.93 0.39 1p7tB1 ILE 200 HD13 -0.02 0.05 -0.31 -0.04 0.88 0.56 1p7tB1 GLN 201 H -0.22 0.84 0.35 -0.55 8.47 8.89 1p7tB1 GLN 201 HA -0.11 0.33 1.48 -0.75 4.36 5.30 1p7tB1 LEU 202 H -0.09 0.68 0.23 -0.55 8.37 8.65 1p7tB1 LEU 202 HA -0.11 0.33 0.78 -0.75 4.35 4.59 1p7tB1 LEU 202 HB2 -0.07 -0.11 0.06 -0.04 1.64 1.48 1p7tB1 LEU 202 HB3 -0.07 -0.07 0.17 -0.04 1.64 1.62 1p7tB1 LEU 202 HG -0.10 0.15 -0.15 -0.04 1.64 1.49 1p7tB1 LEU 202 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1p7tB1 LEU 202 HD23 -0.13 0.00 -0.36 -0.04 0.89 0.36 1p7tB1 LYS 203 H -0.06 0.44 0.31 -0.55 8.42 8.56 1p7tB1 LYS 203 HA -0.06 0.14 0.42 -0.75 4.32 4.08 1p7tB1 ASN 204 H -0.05 -0.00 -0.14 -0.55 8.53 7.80 1p7tB1 ASN 204 HA -0.03 0.16 0.47 -0.75 4.76 4.61 1p7tB1 ASN 204 HB2 -0.03 0.04 0.07 -0.04 2.88 2.92 1p7tB1 ASN 204 HB3 -0.03 0.02 0.07 -0.04 2.79 2.82 1p7tB1 ASN 204 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.96 1p7tB1 ASN 204 HD22 -0.03 0.05 -0.00 -0.04 7.74 7.72 1p7tB1 GLY 205 H -0.05 0.17 -0.49 -0.55 8.43 7.51 1p7tB1 GLY 205 HA2 -0.05 0.13 0.26 -0.51 4.01 3.84 1p7tB1 GLY 205 HA3 -0.04 0.13 0.66 -0.51 4.01 4.26 1p7tB1 LYS 206 H -0.04 -0.05 -0.25 -0.55 8.42 7.52 1p7tB1 LYS 206 HA -0.04 0.10 0.34 -0.75 4.32 3.97 1p7tB1 GLU 207 H -0.04 0.18 0.20 -0.55 8.60 8.39 1p7tB1 GLU 207 HA -0.07 0.39 1.12 -0.75 4.29 4.98 1p7tB1 GLU 207 HB2 -0.05 0.08 -0.19 -0.04 2.09 1.89 1p7tB1 GLU 207 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 1p7tB1 GLU 207 HG2 -0.06 0.08 -0.00 -0.04 2.34 2.32 1p7tB1 GLU 207 HG3 -0.06 0.00 -0.20 -0.04 2.34 2.03 1p7tB1 THR 208 H -0.08 0.71 0.37 -0.55 8.28 8.74 1p7tB1 THR 208 HA -0.05 0.16 0.88 -0.75 4.39 4.63 1p7tB1 THR 208 HB -0.07 0.02 -0.11 -0.04 4.32 4.12 1p7tB1 THR 208 HG23 -0.11 0.07 -0.11 -0.04 1.22 1.03 1p7tB1 THR 209 H -0.05 0.10 0.21 -0.55 8.28 7.99 1p7tB1 THR 209 HA -0.04 0.28 0.79 -0.75 4.39 4.67 1p7tB1 THR 209 HB -0.03 0.01 -0.08 -0.04 4.32 4.17 1p7tB1 THR 209 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 1p7tB1 LEU 210 H -0.00 0.18 0.15 -0.55 8.37 8.16 1p7tB1 LEU 210 HA 0.01 0.14 0.57 -0.75 4.35 4.32 1p7tB1 LEU 210 HB2 0.06 -0.08 -0.14 -0.04 1.64 1.43 1p7tB1 LEU 210 HB3 0.06 0.02 -0.26 -0.04 1.64 1.43 1p7tB1 LEU 210 HG 0.05 -0.08 -0.12 -0.04 1.64 1.45 1p7tB1 LEU 210 HD13 0.13 0.00 -0.04 -0.04 0.93 0.99 1p7tB1 LEU 210 HD23 0.14 0.02 -0.16 -0.04 0.89 0.85 1p7tB1 ARG 211 H 0.02 0.93 0.26 -0.55 8.46 9.12 1p7tB1 ARG 211 HA 0.00 -0.01 0.36 -0.75 4.34 3.93 1p7tB1 ARG 211 HB2 0.01 0.33 -0.18 -0.04 1.90 2.01 1p7tB1 ARG 211 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.70 1p7tB1 ARG 211 HG2 -0.00 -0.08 0.04 -0.04 1.67 1.59 1p7tB1 ARG 211 HG3 -0.01 0.15 -0.17 -0.04 1.67 1.60 1p7tB1 ARG 211 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.14 1p7tB1 ARG 211 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.18 1p7tB1 THR 212 H 0.03 0.16 -0.25 -0.55 8.28 7.68 1p7tB1 THR 212 HA 0.03 0.25 0.88 -0.75 4.39 4.79 1p7tB1 THR 212 HB 0.03 -0.02 0.17 -0.04 4.32 4.46 1p7tB1 THR 212 HG23 0.02 -0.02 0.07 -0.04 1.22 1.26 1p7tB1 PRO 213 HA 0.08 -0.03 0.43 -0.51 4.44 4.41 1p7tB1 PRO 213 HB2 0.07 0.06 -0.00 -0.04 2.28 2.37 1p7tB1 PRO 213 HB3 0.05 -0.02 0.18 -0.04 2.02 2.19 1p7tB1 PRO 213 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1p7tB1 PRO 213 HG3 0.02 0.08 0.09 -0.04 2.03 2.19 1p7tB1 PRO 213 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1p7tB1 PRO 213 HD3 0.02 0.43 -0.08 -0.04 3.65 3.99 1p7tB1 ALA 214 H 0.06 0.07 -0.45 -0.55 8.40 7.53 1p7tB1 ALA 214 HA 0.08 0.19 0.52 -0.75 4.34 4.37 1p7tB1 ALA 214 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1p7tB1 GLN 215 H 0.08 0.55 -0.16 -0.55 8.47 8.39 1p7tB1 GLN 215 HA 0.05 0.21 0.50 -0.75 4.36 4.36 1p7tB1 GLN 215 HB2 0.10 -0.05 0.08 -0.04 2.15 2.23 1p7tB1 GLN 215 HB3 0.07 -0.08 0.17 -0.04 2.02 2.14 1p7tB1 GLN 215 HG2 0.04 0.07 0.19 -0.04 2.40 2.66 1p7tB1 GLN 215 HG3 0.05 0.07 0.21 -0.04 2.39 2.68 1p7tB1 GLN 215 HE21 0.02 0.20 0.19 -0.04 6.97 7.34 1p7tB1 GLN 215 HE22 0.03 -0.07 0.15 -0.04 7.69 7.77 1p7tB1 PHE 216 H 0.21 0.33 -0.47 -0.55 8.34 7.86 1p7tB1 PHE 216 HA 0.03 -0.01 0.56 -0.75 4.62 4.45 1p7tB1 PHE 216 HB2 0.03 -0.12 0.11 -0.04 3.15 3.13 1p7tB1 PHE 216 HB3 0.03 0.30 0.28 -0.04 3.06 3.63 1p7tB1 PHE 216 HD2 0.03 0.05 0.03 -0.04 7.28 7.35 1p7tB1 PHE 216 HE2 0.07 0.09 -0.27 -0.04 7.38 7.22 1p7tB1 PHE 216 HZ 0.02 0.00 -0.23 -0.04 7.32 7.07 1p7tB1 VAL 217 H -0.22 0.51 0.49 -0.55 8.24 8.47 1p7tB1 VAL 217 HA -0.36 0.23 1.23 -0.75 4.13 4.47 1p7tB1 VAL 217 HB -0.10 -0.11 0.06 -0.04 2.12 1.92 1p7tB1 VAL 217 HG13 -0.02 0.05 -0.26 -0.04 0.97 0.70 1p7tB1 VAL 217 HG23 -0.02 0.00 -0.24 -0.04 0.95 0.66 1p7tB1 GLY 218 H -0.36 0.36 0.36 -0.55 8.43 8.25 1p7tB1 GLY 218 HA2 -0.12 0.10 0.39 -0.51 4.01 3.87 1p7tB1 GLY 218 HA3 -0.17 0.01 0.29 -0.51 4.01 3.63 1p7tB1 TYR 219 H -0.24 0.51 0.36 -0.55 8.29 8.38 1p7tB1 TYR 219 HA 0.13 0.02 0.42 -0.75 4.56 4.37 1p7tB1 TYR 219 HB2 0.13 0.09 0.36 -0.04 3.06 3.59 1p7tB1 TYR 219 HB3 0.26 0.12 0.05 -0.04 2.98 3.36 1p7tB1 TYR 219 HD2 0.16 -0.04 -0.42 -0.04 7.15 6.81 1p7tB1 TYR 219 HE2 0.12 0.10 -0.14 -0.04 6.85 6.89 1p7tB1 ARG 220 H 0.28 0.39 0.39 -0.55 8.46 8.96 1p7tB1 ARG 220 HA -0.07 0.15 0.74 -0.75 4.34 4.40 1p7tB1 ARG 220 HB2 0.04 -0.05 0.01 -0.04 1.90 1.85 1p7tB1 ARG 220 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.83 1p7tB1 ARG 220 HG2 -0.10 -0.01 0.11 -0.04 1.67 1.63 1p7tB1 ARG 220 HG3 -0.07 0.22 0.11 -0.04 1.67 1.89 1p7tB1 ARG 220 HD2 -0.34 0.10 0.04 -0.04 3.22 2.98 1p7tB1 ARG 220 HD3 -0.07 -0.11 -0.11 -0.04 3.22 2.89 1p7tB1 GLY 221 H 0.04 0.12 0.17 -0.55 8.43 8.22 1p7tB1 GLY 221 HA2 0.06 0.01 0.37 -0.51 4.01 3.94 1p7tB1 GLY 221 HA3 0.10 0.17 0.69 -0.51 4.01 4.46 1p7tB1 ASP 222 H 0.08 0.16 0.16 -0.55 8.40 8.25 1p7tB1 ASP 222 HA 0.11 0.08 0.45 -0.75 4.63 4.52 1p7tB1 ALA 223 H 0.10 0.16 0.18 -0.55 8.40 8.30 1p7tB1 ALA 223 HA -0.23 0.14 0.40 -0.75 4.34 3.89 1p7tB1 ALA 223 HB3 -0.03 0.04 0.12 -0.04 1.41 1.49 1p7tB1 ALA 224 H 0.02 -0.07 -0.27 -0.55 8.40 7.53 1p7tB1 ALA 224 HA -0.01 0.08 0.40 -0.75 4.34 4.06 1p7tB1 ALA 224 HB3 0.02 -0.01 0.03 -0.04 1.41 1.40 1p7tB1 ALA 225 H 0.04 0.11 -0.64 -0.55 8.40 7.36 1p7tB1 ALA 225 HA 0.04 0.28 0.53 -0.75 4.34 4.44 1p7tB1 ALA 225 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 1p7tB1 PRO 226 HA 0.16 0.25 0.57 -0.51 4.44 4.91 1p7tB1 PRO 226 HB2 0.13 -0.08 -0.04 -0.04 2.28 2.25 1p7tB1 PRO 226 HB3 0.23 0.03 0.19 -0.04 2.02 2.43 1p7tB1 PRO 226 HG2 0.05 -0.07 -0.16 -0.04 2.03 1.82 1p7tB1 PRO 226 HG3 -0.10 -0.02 -0.02 -0.04 2.03 1.84 1p7tB1 PRO 226 HD2 0.07 0.37 0.03 -0.04 3.68 4.11 1p7tB1 PRO 226 HD3 -0.00 0.17 -0.30 -0.04 3.65 3.48 1p7tB1 THR 227 H 0.14 0.97 0.43 -0.55 8.28 9.27 1p7tB1 THR 227 HA 0.08 0.21 0.90 -0.75 4.39 4.82 1p7tB1 THR 227 HB 0.04 0.01 0.19 -0.04 4.32 4.51 1p7tB1 THR 227 HG23 0.05 -0.01 0.06 -0.04 1.22 1.27 1p7tB1 CYS 228 H 0.14 0.19 0.21 -0.55 8.50 8.49 1p7tB1 CYS 228 HA 0.07 0.24 0.81 -0.75 4.58 4.95 1p7tB1 CYS 228 HB2 0.04 0.07 -0.28 -0.04 2.97 2.77 1p7tB1 CYS 228 HB3 0.10 -0.12 -0.05 -0.04 2.97 2.86 1p7tB1 ILE 229 H 0.02 0.68 0.33 -0.55 8.25 8.73 1p7tB1 ILE 229 HA 0.14 0.24 1.15 -0.75 4.18 4.96 1p7tB1 ILE 229 HB -0.27 -0.09 0.15 -0.04 1.89 1.64 1p7tB1 ILE 229 HG12 -0.10 -0.07 -0.32 -0.04 1.49 0.96 1p7tB1 ILE 229 HG13 -0.83 0.00 -0.09 -0.04 1.21 0.25 1p7tB1 ILE 229 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.71 1p7tB1 ILE 229 HD13 0.01 0.05 -0.05 -0.04 0.88 0.86 1p7tB1 LEU 230 H 0.16 0.62 0.26 -0.55 8.37 8.86 1p7tB1 LEU 230 HA 0.02 0.32 1.36 -0.75 4.35 5.30 1p7tB1 LEU 230 HB2 -0.20 -0.05 -0.25 -0.04 1.64 1.11 1p7tB1 LEU 230 HB3 -0.17 -0.09 -0.16 -0.04 1.64 1.18 1p7tB1 LEU 230 HG -0.03 0.21 -0.47 -0.04 1.64 1.30 1p7tB1 LEU 230 HD13 -0.44 -0.00 -0.22 -0.04 0.93 0.22 1p7tB1 LEU 230 HD23 -0.51 -0.03 -0.29 -0.04 0.89 0.03 1p7tB1 LEU 231 H 0.07 0.70 0.44 -0.55 8.37 9.03 1p7tB1 LEU 231 HA 0.08 0.34 1.03 -0.75 4.35 5.05 1p7tB1 LEU 231 HB2 0.06 -0.06 -0.00 -0.04 1.64 1.60 1p7tB1 LEU 231 HB3 0.07 0.04 0.06 -0.04 1.64 1.77 1p7tB1 LEU 231 HG 0.04 -0.02 -0.16 -0.04 1.64 1.46 1p7tB1 LEU 231 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1p7tB1 LEU 231 HD23 0.16 0.01 -0.33 -0.04 0.89 0.70 1p7tB1 LYS 232 H 0.05 0.54 0.40 -0.55 8.42 8.86 1p7tB1 LYS 232 HA -0.06 0.34 0.93 -0.75 4.32 4.77 1p7tB1 LYS 232 HB2 0.00 -0.03 -0.25 -0.04 1.87 1.55 1p7tB1 LYS 232 HB3 -0.03 -0.00 -0.00 -0.04 1.79 1.72 1p7tB1 LYS 232 HG2 -0.16 -0.17 -0.26 -0.04 1.46 0.83 1p7tB1 LYS 232 HG3 -0.53 0.13 -0.40 -0.04 1.46 0.61 1p7tB1 LYS 232 HD2 -0.48 0.04 -0.23 -0.04 1.69 0.98 1p7tB1 LYS 232 HD3 0.04 -0.01 -0.18 -0.04 1.68 1.49 1p7tB1 LYS 232 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.82 1p7tB1 LYS 232 HE3 -0.07 -0.04 -0.09 -0.04 2.99 2.74 1p7tB1 ASN 233 H 0.02 0.97 0.28 -0.55 8.53 9.26 1p7tB1 ASN 233 HA 0.04 0.06 0.76 -0.75 4.76 4.86 1p7tB1 ASN 233 HB2 0.10 0.04 -0.06 -0.04 2.88 2.92 1p7tB1 ASN 233 HB3 0.43 -0.02 0.02 -0.04 2.79 3.18 1p7tB1 ASN 233 HD21 0.14 0.32 0.11 -0.04 7.03 7.55 1p7tB1 ASN 233 HD22 0.67 -0.15 0.01 -0.04 7.74 8.24 1p7tB1 ASN 234 H -0.00 0.16 0.18 -0.55 8.53 8.32 1p7tB1 ASN 234 HA -0.03 -0.02 0.40 -0.75 4.76 4.35 1p7tB1 ASN 234 HB2 -0.12 0.22 0.13 -0.04 2.88 3.06 1p7tB1 ASN 234 HB3 -0.04 -0.06 0.32 -0.04 2.79 2.96 1p7tB1 ASN 234 HD21 0.02 -0.03 -0.20 -0.04 7.03 6.77 1p7tB1 ASN 234 HD22 -0.00 0.34 -0.04 -0.04 7.74 7.99 1p7tB1 GLY 235 H -0.07 0.01 -0.26 -0.55 8.43 7.57 1p7tB1 GLY 235 HA2 -0.11 -0.02 0.22 -0.51 4.01 3.58 1p7tB1 GLY 235 HA3 -0.08 0.17 0.36 -0.51 4.01 3.95 1p7tB1 LEU 236 H -0.15 0.52 -0.69 -0.55 8.37 7.49 1p7tB1 LEU 236 HA -0.20 0.12 0.92 -0.75 4.35 4.43 1p7tB1 LEU 236 HB2 -0.34 0.17 0.11 -0.04 1.64 1.54 1p7tB1 LEU 236 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.58 1p7tB1 LEU 236 HG -0.24 0.22 0.03 -0.04 1.64 1.61 1p7tB1 LEU 236 HD13 -0.34 0.02 0.10 -0.04 0.93 0.67 1p7tB1 LEU 236 HD23 -0.21 0.02 -0.03 -0.04 0.89 0.64 1p7tB1 HIS 237 H -0.02 0.14 0.21 -0.55 8.41 8.19 1p7tB1 HIS 237 HA 0.11 0.34 1.03 -0.75 4.63 5.35 1p7tB1 HIS 237 HB2 0.32 -0.07 0.03 -0.04 3.26 3.49 1p7tB1 HIS 237 HB3 0.25 0.02 -0.03 -0.04 3.20 3.39 1p7tB1 HIS 237 HD2 -0.01 0.08 -0.23 -0.04 6.97 6.77 1p7tB1 HIS 237 HE1 0.04 0.02 -0.07 -0.04 7.75 7.69 1p7tB1 ILE 238 H 0.20 0.66 0.28 -0.55 8.25 8.84 1p7tB1 ILE 238 HA 0.18 0.20 0.93 -0.75 4.18 4.73 1p7tB1 ILE 238 HB 0.06 -0.08 0.03 -0.04 1.89 1.86 1p7tB1 ILE 238 HG12 0.10 -0.02 -0.51 -0.04 1.49 1.01 1p7tB1 ILE 238 HG13 -0.03 0.00 -0.17 -0.04 1.21 0.97 1p7tB1 ILE 238 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.78 1p7tB1 ILE 238 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.71 1p7tB1 GLU 239 H 0.13 0.89 0.35 -0.55 8.60 9.42 1p7tB1 GLU 239 HA 0.05 0.47 1.65 -0.75 4.29 5.71 1p7tB1 GLU 239 HB2 0.06 -0.01 -0.19 -0.04 2.09 1.90 1p7tB1 GLU 239 HB3 0.06 0.04 -0.11 -0.04 1.99 1.95 1p7tB1 GLU 239 HG2 0.13 0.02 -0.06 -0.04 2.34 2.40 1p7tB1 GLU 239 HG3 0.04 -0.13 -0.11 -0.04 2.34 2.10 1p7tB1 LEU 240 H -0.01 0.98 0.36 -0.55 8.37 9.16 1p7tB1 LEU 240 HA -0.03 0.13 0.85 -0.75 4.35 4.55 1p7tB1 LEU 240 HB2 -0.15 -0.09 0.20 -0.04 1.64 1.56 1p7tB1 LEU 240 HB3 -0.01 0.03 0.00 -0.04 1.64 1.62 1p7tB1 LEU 240 HG -0.12 0.07 -0.02 -0.04 1.64 1.52 1p7tB1 LEU 240 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.63 1p7tB1 LEU 240 HD23 -0.02 -0.03 -0.25 -0.04 0.89 0.54 1p7tB1 GLN 241 H -0.03 0.62 0.32 -0.55 8.47 8.83 1p7tB1 GLN 241 HA 0.03 0.15 1.01 -0.75 4.36 4.80 1p7tB1 GLN 241 HB2 -0.02 -0.15 0.11 -0.04 2.15 2.04 1p7tB1 GLN 241 HB3 0.00 0.07 0.01 -0.04 2.02 2.05 1p7tB1 GLN 241 HG2 0.01 0.03 -0.36 -0.04 2.40 2.04 1p7tB1 GLN 241 HG3 -0.02 0.01 -0.23 -0.04 2.39 2.11 1p7tB1 GLN 241 HE21 -0.05 0.03 -0.10 -0.04 6.97 6.80 1p7tB1 GLN 241 HE22 -0.02 0.01 -0.14 -0.04 7.69 7.50 1p7tB1 ILE 242 H 0.06 0.53 0.27 -0.55 8.25 8.56 1p7tB1 ILE 242 HA 0.12 0.16 0.85 -0.75 4.18 4.57 1p7tB1 ILE 242 HB 0.11 0.08 -0.05 -0.04 1.89 1.98 1p7tB1 ILE 242 HG12 0.09 -0.08 -0.29 -0.04 1.49 1.17 1p7tB1 ILE 242 HG13 0.14 -0.02 -0.38 -0.04 1.21 0.90 1p7tB1 ILE 242 HG23 0.18 0.01 -0.11 -0.04 0.93 0.97 1p7tB1 ILE 242 HD13 0.26 0.00 -0.30 -0.04 0.88 0.81 1p7tB1 ASP 243 H 0.09 0.65 0.28 -0.55 8.40 8.87 1p7tB1 ASP 243 HA 0.02 0.07 0.60 -0.75 4.63 4.57 1p7tB1 ASP 243 HB2 0.01 0.29 -0.02 -0.04 2.71 2.95 1p7tB1 ASP 243 HB3 0.01 -0.11 -0.01 -0.04 2.70 2.55 1p7tB1 ALA 244 H -0.05 0.22 0.09 -0.55 8.40 8.11 1p7tB1 ALA 244 HA -0.38 0.22 0.13 -0.75 4.34 3.55 1p7tB1 ALA 244 HB3 -0.45 0.04 0.08 -0.04 1.41 1.04 1p7tB1 ASN 245 H -0.06 -0.00 -0.38 -0.55 8.53 7.54 1p7tB1 ASN 245 HA -0.06 0.34 1.02 -0.75 4.76 5.31 1p7tB1 ASN 245 HB2 -0.03 -0.03 0.03 -0.04 2.88 2.80 1p7tB1 ASN 245 HB3 -0.03 0.01 0.13 -0.04 2.79 2.85 1p7tB1 ASN 245 HD21 -0.04 0.04 -0.08 -0.04 7.03 6.91 1p7tB1 ASN 245 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.60 1p7tB1 GLY 246 H -0.04 0.32 -0.24 -0.55 8.43 7.93 1p7tB1 GLY 246 HA2 -0.04 0.12 0.53 -0.51 4.01 4.11 1p7tB1 GLY 246 HA3 -0.02 0.01 0.31 -0.51 4.01 3.80 1p7tB1 ARG 247 H -0.07 0.14 0.15 -0.55 8.46 8.13 1p7tB1 ARG 247 HA -0.07 0.14 0.35 -0.75 4.34 4.00 1p7tB1 ARG 247 HB2 -0.14 0.02 0.16 -0.04 1.90 1.89 1p7tB1 ARG 247 HB3 -0.25 -0.04 0.08 -0.04 1.80 1.55 1p7tB1 ARG 247 HG2 -0.30 -0.01 -0.08 -0.04 1.67 1.25 1p7tB1 ARG 247 HG3 -0.10 0.04 0.06 -0.04 1.67 1.64 1p7tB1 ARG 247 HD2 -0.11 0.02 0.03 -0.04 3.22 3.13 1p7tB1 ARG 247 HD3 -0.29 -0.03 0.01 -0.04 3.22 2.87 1p7tB1 ILE 248 H -0.06 0.02 -0.14 -0.55 8.25 7.52 1p7tB1 ILE 248 HA 0.02 0.10 0.42 -0.75 4.18 3.96 1p7tB1 ILE 248 HB 0.09 -0.06 0.17 -0.04 1.89 2.05 1p7tB1 ILE 248 HG12 -0.09 -0.15 0.08 -0.04 1.49 1.28 1p7tB1 ILE 248 HG13 0.08 0.11 0.05 -0.04 1.21 1.41 1p7tB1 ILE 248 HG23 0.16 0.04 -0.17 -0.04 0.93 0.91 1p7tB1 ILE 248 HD13 -0.09 -0.00 -0.07 -0.04 0.88 0.68 1p7tB1 GLY 249 H 0.04 -0.09 -0.10 -0.55 8.43 7.74 1p7tB1 GLY 249 HA2 0.12 0.03 -0.25 -0.51 4.01 3.40 1p7tB1 GLY 249 HA3 0.04 0.29 0.11 -0.51 4.01 3.95 1p7tB1 LYS 250 H -0.02 0.57 -0.45 -0.55 8.42 7.96 1p7tB1 LYS 250 HA -0.13 0.43 0.42 -0.75 4.32 4.29 1p7tB1 LYS 250 HB2 -0.02 0.13 0.00 -0.04 1.87 1.94 1p7tB1 LYS 250 HB3 -0.01 -0.07 -0.13 -0.04 1.79 1.54 1p7tB1 LYS 250 HG2 -0.05 -0.04 -0.10 -0.04 1.46 1.23 1p7tB1 LYS 250 HG3 -0.03 -0.13 -0.08 -0.04 1.46 1.18 1p7tB1 LYS 250 HD2 -0.05 0.04 0.07 -0.04 1.69 1.71 1p7tB1 LYS 250 HD3 -0.05 -0.06 0.07 -0.04 1.68 1.60 1p7tB1 LYS 250 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1p7tB1 LYS 250 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1p7tB1 ASP 251 H 0.03 0.22 -0.23 -0.55 8.40 7.88 1p7tB1 ASP 251 HA 0.08 0.12 0.70 -0.75 4.63 4.77 1p7tB1 ASP 251 HB2 0.06 0.03 0.09 -0.04 2.71 2.85 1p7tB1 ASP 251 HB3 0.06 -0.07 0.14 -0.04 2.70 2.79 1p7tB1 ASP 252 H 0.14 0.38 -0.41 -0.55 8.40 7.96 1p7tB1 ASP 252 HA 0.11 0.07 0.57 -0.75 4.63 4.62 1p7tB1 ASP 252 HB2 0.16 0.19 -0.06 -0.04 2.71 2.96 1p7tB1 ASP 252 HB3 0.20 -0.18 0.04 -0.04 2.70 2.73 1p7tB1 PRO 253 HA -0.02 0.11 0.36 -0.51 4.44 4.38 1p7tB1 PRO 253 HB2 -0.02 0.20 -0.08 -0.04 2.28 2.34 1p7tB1 PRO 253 HB3 0.00 -0.02 0.11 -0.04 2.02 2.08 1p7tB1 PRO 253 HG2 0.05 0.03 0.11 -0.04 2.03 2.18 1p7tB1 PRO 253 HG3 0.04 0.02 0.12 -0.04 2.03 2.17 1p7tB1 PRO 253 HD2 0.09 0.01 0.25 -0.04 3.68 3.99 1p7tB1 PRO 253 HD3 0.06 0.21 0.28 -0.04 3.65 4.17 1p7tB1 ALA 254 H 0.05 -0.04 -0.18 -0.55 8.40 7.69 1p7tB1 ALA 254 HA -0.15 0.41 0.87 -0.75 4.34 4.72 1p7tB1 ALA 254 HB3 -0.00 0.06 -0.20 -0.04 1.41 1.23 1p7tB1 HIS 255 H 0.10 0.12 -0.56 -0.55 8.41 7.53 1p7tB1 HIS 255 HA 0.06 0.57 0.30 -0.75 4.63 4.81 1p7tB1 HIS 255 HB2 0.06 0.30 0.06 -0.04 3.26 3.64 1p7tB1 HIS 255 HB3 0.06 -0.31 0.01 -0.04 3.20 2.91 1p7tB1 HIS 255 HD2 0.03 -0.08 -0.05 -0.04 6.97 6.82 1p7tB1 HIS 255 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 1p7tB1 ILE 256 H 0.18 -0.05 -0.29 -0.55 8.25 7.55 1p7tB1 ILE 256 HA 0.16 0.21 0.55 -0.75 4.18 4.35 1p7tB1 ILE 256 HB 0.23 -0.04 0.02 -0.04 1.89 2.05 1p7tB1 ILE 256 HG12 0.23 0.00 -0.19 -0.04 1.49 1.49 1p7tB1 ILE 256 HG13 0.24 0.03 -0.33 -0.04 1.21 1.11 1p7tB1 ILE 256 HG23 0.11 -0.03 -0.16 -0.04 0.93 0.81 1p7tB1 ILE 256 HD13 0.30 -0.00 -0.11 -0.04 0.88 1.03 1p7tB1 ASN 257 H 0.09 0.85 0.54 -0.55 8.53 9.47 1p7tB1 ASN 257 HA 0.12 0.04 0.84 -0.75 4.76 5.01 1p7tB1 ASN 257 HB2 0.05 0.14 0.20 -0.04 2.88 3.22 1p7tB1 ASN 257 HB3 0.03 0.03 0.01 -0.04 2.79 2.82 1p7tB1 ASN 257 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.95 1p7tB1 ASN 257 HD22 0.00 0.09 -0.07 -0.04 7.74 7.73 1p7tB1 ASP 258 H -0.01 0.39 0.22 -0.55 8.40 8.44 1p7tB1 ASP 258 HA -0.39 0.10 0.45 -0.75 4.63 4.04 1p7tB1 ASP 258 HB2 -0.01 0.07 -0.25 -0.04 2.71 2.47 1p7tB1 ASP 258 HB3 -0.08 0.01 -0.10 -0.04 2.70 2.50 1p7tB1 VAL 259 H -0.57 0.13 0.17 -0.55 8.24 7.42 1p7tB1 VAL 259 HA -0.15 0.44 1.02 -0.75 4.13 4.68 1p7tB1 VAL 259 HB -0.40 -0.15 0.09 -0.04 2.12 1.62 1p7tB1 VAL 259 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.76 1p7tB1 VAL 259 HG23 -0.28 -0.00 -0.23 -0.04 0.95 0.39 1p7tB1 ILE 260 H -0.00 0.61 0.29 -0.55 8.25 8.59 1p7tB1 ILE 260 HA 0.05 0.14 0.88 -0.75 4.18 4.50 1p7tB1 ILE 260 HB 0.16 -0.01 -0.01 -0.04 1.89 1.99 1p7tB1 ILE 260 HG12 0.01 0.00 -0.15 -0.04 1.49 1.30 1p7tB1 ILE 260 HG13 0.03 0.09 -0.16 -0.04 1.21 1.13 1p7tB1 ILE 260 HG23 0.32 0.02 -0.27 -0.04 0.93 0.96 1p7tB1 ILE 260 HD13 0.00 -0.02 -0.44 -0.04 0.88 0.38 1p7tB1 VAL 261 H 0.09 0.68 0.33 -0.55 8.24 8.80 1p7tB1 VAL 261 HA 0.14 0.22 1.06 -0.75 4.13 4.79 1p7tB1 VAL 261 HB 0.04 0.21 0.02 -0.04 2.12 2.35 1p7tB1 VAL 261 HG13 -0.02 -0.04 -0.15 -0.04 0.97 0.72 1p7tB1 VAL 261 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1p7tB1 GLU 262 H -0.00 0.70 0.27 -0.55 8.60 9.02 1p7tB1 GLU 262 HA -1.11 0.24 0.70 -0.75 4.29 3.37 1p7tB1 GLU 262 HB2 -0.38 -0.07 0.24 -0.04 2.09 1.84 1p7tB1 GLU 262 HB3 -0.27 -0.03 0.25 -0.04 1.99 1.90 1p7tB1 GLU 262 HG2 -0.64 0.07 -0.04 -0.04 2.34 1.68 1p7tB1 GLU 262 HG3 -1.91 0.04 0.03 -0.04 2.34 0.47 1p7tB1 ALA 263 H -0.40 0.64 -0.01 -0.55 8.40 8.08 1p7tB1 ALA 263 HA -0.16 0.17 0.86 -0.75 4.34 4.45 1p7tB1 ALA 263 HB3 -0.09 0.01 -0.26 -0.04 1.41 1.03 1p7tB1 ALA 264 H -0.12 0.67 -0.15 -0.55 8.40 8.26 1p7tB1 ALA 264 HA -0.10 0.05 0.37 -0.75 4.34 3.91 1p7tB1 ALA 264 HB3 -0.06 -0.04 -0.16 -0.04 1.41 1.11 1p7tB1 ILE 265 H -0.17 0.41 0.18 -0.55 8.25 8.11 1p7tB1 ILE 265 HA -0.16 0.04 0.38 -0.75 4.18 3.69 1p7tB1 ILE 265 HB -0.16 0.07 0.01 -0.04 1.89 1.77 1p7tB1 ILE 265 HG12 -0.26 0.19 0.04 -0.04 1.49 1.42 1p7tB1 ILE 265 HG13 -0.26 -0.00 -0.17 -0.04 1.21 0.75 1p7tB1 ILE 265 HG23 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1p7tB1 ILE 265 HD13 -0.24 -0.01 -0.14 -0.04 0.88 0.45 1p7tB1 SER 266 H -0.09 0.39 -0.01 -0.55 8.46 8.20 1p7tB1 SER 266 HA 0.02 0.16 0.80 -0.75 4.49 4.72 1p7tB1 SER 266 HB2 0.18 0.13 -0.02 -0.04 3.95 4.20 1p7tB1 SER 266 HB3 0.07 -0.01 -0.23 -0.04 3.93 3.72 1p7tB1 THR 267 H 0.07 0.78 0.07 -0.55 8.28 8.65 1p7tB1 THR 267 HA -0.11 0.17 0.87 -0.75 4.39 4.56 1p7tB1 THR 267 HB 0.03 0.05 -0.21 -0.04 4.32 4.15 1p7tB1 THR 267 HG23 -0.01 -0.05 -0.51 -0.04 1.22 0.61 1p7tB1 ILE 268 H -0.19 0.96 0.21 -0.55 8.25 8.68 1p7tB1 ILE 268 HA 0.05 0.16 0.85 -0.75 4.18 4.48 1p7tB1 ILE 268 HB -0.39 -0.05 0.10 -0.04 1.89 1.50 1p7tB1 ILE 268 HG12 -0.29 0.02 -0.29 -0.04 1.49 0.89 1p7tB1 ILE 268 HG13 -0.43 0.07 -0.34 -0.04 1.21 0.47 1p7tB1 ILE 268 HG23 -0.02 -0.04 -0.35 -0.04 0.93 0.48 1p7tB1 ILE 268 HD13 -0.53 -0.02 -0.25 -0.04 0.88 0.04 1p7tB1 LEU 269 H 0.10 0.91 0.24 -0.55 8.37 9.07 1p7tB1 LEU 269 HA 0.04 0.08 0.55 -0.75 4.35 4.26 1p7tB1 LEU 269 HB2 0.10 0.01 0.24 -0.04 1.64 1.95 1p7tB1 LEU 269 HB3 0.07 -0.04 0.00 -0.04 1.64 1.63 1p7tB1 LEU 269 HG 0.09 0.09 0.01 -0.04 1.64 1.78 1p7tB1 LEU 269 HD13 0.09 0.01 -0.07 -0.04 0.93 0.91 1p7tB1 LEU 269 HD23 0.06 -0.00 -0.16 -0.04 0.89 0.74 1p7tB1 ASP 270 H 0.02 0.67 0.38 -0.55 8.40 8.93 1p7tB1 ASP 270 HA 0.07 0.06 0.86 -0.75 4.63 4.87 1p7tB1 ASP 270 HB2 -0.01 0.16 0.00 -0.04 2.71 2.83 1p7tB1 ASP 270 HB3 0.03 -0.07 -0.00 -0.04 2.70 2.62 1p7tB1 CYS 271 H 0.09 0.57 0.34 -0.55 8.50 8.95 1p7tB1 CYS 271 HA 0.04 0.13 0.78 -0.75 4.58 4.78 1p7tB1 CYS 271 HB2 0.11 0.01 0.01 -0.04 2.97 3.06 1p7tB1 CYS 271 HB3 0.07 -0.04 0.07 -0.04 2.97 3.03 1p7tB1 GLU 272 H 0.09 -0.04 -0.04 -0.55 8.60 8.07 1p7tB1 GLU 272 HA 0.12 0.32 0.84 -0.75 4.29 4.82 1p7tB1 GLU 272 HB2 0.11 0.21 -0.33 -0.04 2.09 2.03 1p7tB1 GLU 272 HB3 0.13 -0.08 0.07 -0.04 1.99 2.07 1p7tB1 GLU 272 HG2 0.10 0.06 -0.08 -0.04 2.34 2.39 1p7tB1 GLU 272 HG3 0.07 -0.05 0.00 -0.04 2.34 2.32 1p7tB1 ASP 273 H 0.14 0.11 0.09 -0.55 8.40 8.19 1p7tB1 ASP 273 HA 0.20 0.14 0.37 -0.75 4.63 4.59 1p7tB1 ASP 273 HB2 0.14 0.04 0.12 -0.04 2.71 2.96 1p7tB1 ASP 273 HB3 0.12 -0.13 0.10 -0.04 2.70 2.75 1p7tB1 SER 274 H 0.12 -0.03 -0.37 -0.55 8.46 7.64 1p7tB1 SER 274 HA 0.18 0.44 0.68 -0.75 4.49 5.04 1p7tB1 SER 274 HB2 0.08 0.10 0.06 -0.04 3.95 4.14 1p7tB1 SER 274 HB3 0.09 -0.06 -0.07 -0.04 3.93 3.84 1p7tB1 VAL 275 H 0.14 0.57 -0.30 -0.55 8.24 8.10 1p7tB1 VAL 275 HA -0.10 0.05 0.87 -0.75 4.13 4.20 1p7tB1 VAL 275 HB 0.04 0.07 -0.27 -0.04 2.12 1.92 1p7tB1 VAL 275 HG13 -0.07 0.00 -0.32 -0.04 0.97 0.55 1p7tB1 VAL 275 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 1p7tB1 ALA 276 H -0.41 0.23 0.07 -0.55 8.40 7.74 1p7tB1 ALA 276 HA -0.63 0.12 0.80 -0.75 4.34 3.88 1p7tB1 ALA 276 HB3 -2.09 0.06 -0.17 -0.04 1.41 -0.83 1p7tB1 ALA 277 H -0.12 0.27 -0.08 -0.55 8.40 7.92 1p7tB1 ALA 277 HA -0.21 0.11 0.72 -0.75 4.34 4.22 1p7tB1 ALA 277 HB3 -0.12 0.01 -0.10 -0.04 1.41 1.16 1p7tB1 VAL 278 H -0.16 0.17 0.08 -0.55 8.24 7.78 1p7tB1 VAL 278 HA -0.14 0.26 1.07 -0.75 4.13 4.56 1p7tB1 VAL 278 HB -0.08 0.04 0.16 -0.04 2.12 2.20 1p7tB1 VAL 278 HG13 -0.34 0.01 -0.11 -0.04 0.97 0.49 1p7tB1 VAL 278 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.76 1p7tB1 ASP 279 H -0.07 0.10 0.09 -0.55 8.40 7.97 1p7tB1 ASP 279 HA -0.02 0.26 0.65 -0.75 4.63 4.76 1p7tB1 ASP 279 HB2 0.02 -0.06 0.15 -0.04 2.71 2.78 1p7tB1 ASP 279 HB3 0.01 0.22 -0.07 -0.04 2.70 2.83 1p7tB1 ALA 280 H -0.01 0.39 0.20 -0.55 8.40 8.43 1p7tB1 ALA 280 HA -0.07 0.07 0.32 -0.75 4.34 3.90 1p7tB1 ALA 280 HB3 0.07 0.04 0.17 -0.04 1.41 1.65 1p7tB1 GLU 281 H 0.01 0.14 -0.14 -0.55 8.60 8.07 1p7tB1 GLU 281 HA 0.01 0.06 0.43 -0.75 4.29 4.04 1p7tB1 ASP 282 H -0.06 0.09 -0.24 -0.55 8.40 7.64 1p7tB1 ASP 282 HA -0.11 0.16 0.42 -0.75 4.63 4.34 1p7tB1 ASP 282 HB2 -0.12 -0.18 0.19 -0.04 2.71 2.55 1p7tB1 ASP 282 HB3 -0.15 0.13 0.19 -0.04 2.70 2.83 1p7tB1 LYS 283 H -0.12 0.50 -0.09 -0.55 8.42 8.16 1p7tB1 LYS 283 HA -0.39 0.06 0.36 -0.75 4.32 3.59 1p7tB1 LYS 283 HB2 -0.13 0.03 -0.00 -0.04 1.87 1.72 1p7tB1 LYS 283 HB3 -0.67 -0.01 -0.02 -0.04 1.79 1.05 1p7tB1 LYS 283 HG2 -0.15 0.10 -0.20 -0.04 1.46 1.17 1p7tB1 LYS 283 HG3 -0.16 -0.05 -0.21 -0.04 1.46 1.00 1p7tB1 LYS 283 HD2 -0.17 -0.01 -0.16 -0.04 1.69 1.31 1p7tB1 LYS 283 HD3 -0.07 0.04 -0.17 -0.04 1.68 1.43 1p7tB1 LYS 283 HE2 -0.16 -0.02 -0.10 -0.04 2.99 2.67 1p7tB1 LYS 283 HE3 -0.55 -0.01 -0.05 -0.04 2.99 2.34 1p7tB1 ILE 284 H -0.07 0.55 -0.20 -0.55 8.25 7.97 1p7tB1 ILE 284 HA -0.44 0.01 0.38 -0.75 4.18 3.38 1p7tB1 ILE 284 HB -0.08 0.14 0.17 -0.04 1.89 2.08 1p7tB1 ILE 284 HG12 -0.04 -0.01 -0.00 -0.04 1.49 1.40 1p7tB1 ILE 284 HG13 0.25 0.05 0.04 -0.04 1.21 1.50 1p7tB1 ILE 284 HG23 -0.29 0.00 -0.12 -0.04 0.93 0.48 1p7tB1 ILE 284 HD13 0.14 -0.05 -0.23 -0.04 0.88 0.69 1p7tB1 LEU 285 H -0.13 0.47 -0.06 -0.55 8.37 8.10 1p7tB1 LEU 285 HA -0.08 0.01 0.39 -0.75 4.35 3.92 1p7tB1 LEU 285 HB2 -0.10 0.11 0.14 -0.04 1.64 1.75 1p7tB1 LEU 285 HB3 -0.07 0.02 0.07 -0.04 1.64 1.62 1p7tB1 LEU 285 HG -0.08 0.25 0.19 -0.04 1.64 1.97 1p7tB1 LEU 285 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.85 1p7tB1 LEU 285 HD23 -0.04 -0.02 0.05 -0.04 0.89 0.84 1p7tB1 LEU 286 H -0.18 0.34 -0.40 -0.55 8.37 7.59 1p7tB1 LEU 286 HA -0.05 0.06 0.29 -0.75 4.35 3.90 1p7tB1 LEU 286 HB2 -0.20 0.15 0.11 -0.04 1.64 1.65 1p7tB1 LEU 286 HB3 -0.40 0.11 0.13 -0.04 1.64 1.43 1p7tB1 LEU 286 HG -0.11 -0.01 -0.05 -0.04 1.64 1.42 1p7tB1 LEU 286 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.64 1p7tB1 LEU 286 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.65 1p7tB1 TYR 287 H -0.11 0.78 0.03 -0.55 8.29 8.43 1p7tB1 TYR 287 HA 0.09 0.00 0.42 -0.75 4.56 4.32 1p7tB1 TYR 287 HB2 -0.34 0.09 0.18 -0.04 3.06 2.94 1p7tB1 TYR 287 HB3 0.26 -0.01 0.00 -0.04 2.98 3.19 1p7tB1 TYR 287 HD2 0.23 -0.03 -0.15 -0.04 7.15 7.17 1p7tB1 TYR 287 HE2 0.22 -0.04 -0.11 -0.04 6.85 6.88 1p7tB1 ARG 288 H -0.07 0.81 -0.12 -0.55 8.46 8.52 1p7tB1 ARG 288 HA 0.33 0.01 0.36 -0.75 4.34 4.28 1p7tB1 ARG 288 HB2 -0.02 0.07 0.09 -0.04 1.90 2.00 1p7tB1 ARG 288 HB3 0.03 0.13 0.09 -0.04 1.80 2.00 1p7tB1 ARG 288 HG2 0.09 -0.02 -0.11 -0.04 1.67 1.59 1p7tB1 ARG 288 HG3 0.23 -0.02 0.05 -0.04 1.67 1.88 1p7tB1 ARG 288 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 1p7tB1 ARG 288 HD3 0.08 0.00 -0.02 -0.04 3.22 3.24 1p7tB1 ASN 289 H 0.05 0.45 -0.29 -0.55 8.53 8.20 1p7tB1 ASN 289 HA 0.05 -0.02 0.49 -0.75 4.76 4.53 1p7tB1 ASN 289 HB2 0.04 0.21 0.20 -0.04 2.88 3.29 1p7tB1 ASN 289 HB3 0.05 -0.06 -0.00 -0.04 2.79 2.74 1p7tB1 ASN 289 HD21 0.00 -0.18 -0.09 -0.04 7.03 6.73 1p7tB1 ASN 289 HD22 0.01 0.66 -0.07 -0.04 7.74 8.29 1p7tB1 LEU 290 H 0.13 0.47 -0.11 -0.55 8.37 8.32 1p7tB1 LEU 290 HA 0.09 0.00 0.28 -0.75 4.35 3.97 1p7tB1 LEU 290 HB2 0.18 0.08 0.10 -0.04 1.64 1.96 1p7tB1 LEU 290 HB3 0.12 -0.01 -0.04 -0.04 1.64 1.66 1p7tB1 LEU 290 HG 0.13 0.24 0.02 -0.04 1.64 2.00 1p7tB1 LEU 290 HD13 0.24 -0.04 -0.14 -0.04 0.93 0.95 1p7tB1 LEU 290 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.82 1p7tB1 LEU 291 H 0.15 0.65 -0.29 -0.55 8.37 8.33 1p7tB1 LEU 291 HA 0.05 0.04 0.45 -0.75 4.35 4.14 1p7tB1 LEU 291 HB2 0.22 0.04 0.06 -0.04 1.64 1.92 1p7tB1 LEU 291 HB3 0.14 0.30 0.25 -0.04 1.64 2.29 1p7tB1 LEU 291 HG -0.00 -0.02 -0.22 -0.04 1.64 1.35 1p7tB1 LEU 291 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.86 1p7tB1 LEU 291 HD23 -0.07 0.00 -0.15 -0.04 0.89 0.64 1p7tB1 GLY 292 H 0.07 1.00 0.07 -0.55 8.43 9.03 1p7tB1 GLY 292 HA2 0.01 0.01 0.40 -0.51 4.01 3.91 1p7tB1 GLY 292 HA3 0.04 0.04 0.35 -0.51 4.01 3.93 1p7tB1 LEU 293 H 0.06 0.61 -0.31 -0.55 8.37 8.18 1p7tB1 LEU 293 HA 0.06 0.00 0.46 -0.75 4.35 4.11 1p7tB1 LEU 293 HB2 0.07 0.10 0.04 -0.04 1.64 1.81 1p7tB1 LEU 293 HB3 0.07 -0.01 -0.08 -0.04 1.64 1.58 1p7tB1 LEU 293 HG 0.06 0.01 -0.03 -0.04 1.64 1.63 1p7tB1 LEU 293 HD13 0.06 -0.03 -0.20 -0.04 0.93 0.73 1p7tB1 LEU 293 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 1p7tB1 MET 294 H 0.07 0.61 -0.04 -0.55 8.47 8.56 1p7tB1 MET 294 HA 0.11 -0.01 0.51 -0.75 4.52 4.38 1p7tB1 MET 294 HB2 0.06 0.09 0.20 -0.04 2.15 2.47 1p7tB1 MET 294 HB3 0.12 -0.01 0.06 -0.04 2.03 2.16 1p7tB1 MET 294 HG2 0.07 0.14 0.06 -0.04 2.63 2.86 1p7tB1 MET 294 HG3 0.05 -0.06 -0.21 -0.04 2.56 2.30 1p7tB1 MET 294 HE3 0.09 0.01 -0.11 -0.04 2.10 2.04 1p7tB1 GLN 295 H 0.03 0.44 -0.20 -0.55 8.47 8.18 1p7tB1 GLN 295 HA -0.32 0.05 0.42 -0.75 4.36 3.76 1p7tB1 GLY 296 H 0.07 0.01 -0.64 -0.55 8.43 7.33 1p7tB1 GLY 296 HA2 0.06 0.03 0.34 -0.51 4.01 3.93 1p7tB1 GLY 296 HA3 0.10 0.07 0.38 -0.51 4.01 4.05 1p7tB1 THR 297 H 0.01 0.40 0.03 -0.55 8.28 8.17 1p7tB1 THR 297 HA 0.01 0.21 0.84 -0.75 4.39 4.70 1p7tB1 THR 297 HB -0.02 -0.07 -0.03 -0.04 4.32 4.16 1p7tB1 THR 297 HG23 -0.03 0.05 -0.17 -0.04 1.22 1.03 1p7tB1 LEU 298 H 0.02 0.27 0.00 -0.55 8.37 8.12 1p7tB1 LEU 298 HA 0.02 -0.02 0.40 -0.75 4.35 4.00 1p7tB1 LEU 298 HB2 0.03 -0.03 -0.33 -0.04 1.64 1.27 1p7tB1 LEU 298 HB3 0.03 0.00 -0.19 -0.04 1.64 1.45 1p7tB1 LEU 298 HG 0.04 -0.03 0.05 -0.04 1.64 1.66 1p7tB1 LEU 298 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 1p7tB1 LEU 298 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1p7tB1 GLN 299 H 0.02 0.16 0.23 -0.55 8.47 8.33 1p7tB1 GLN 299 HA 0.02 0.30 0.89 -0.75 4.36 4.81 1p7tB1 GLN 299 HB2 0.01 -0.09 -0.01 -0.04 2.15 2.02 1p7tB1 GLN 299 HB3 0.01 -0.04 0.03 -0.04 2.02 1.97 1p7tB1 GLN 299 HG2 0.01 0.24 -0.22 -0.04 2.40 2.39 1p7tB1 GLN 299 HG3 0.01 0.32 -0.33 -0.04 2.39 2.35 1p7tB1 GLN 299 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.83 1p7tB1 GLN 299 HE22 0.00 -0.06 -0.06 -0.04 7.69 7.54 1p7tB1 GLU 300 H 0.02 0.85 0.26 -0.55 8.60 9.19 1p7tB1 GLU 300 HA 0.02 0.08 0.83 -0.75 4.29 4.47 1p7tB1 GLU 300 HB2 0.03 0.06 -0.40 -0.04 2.09 1.73 1p7tB1 GLU 300 HB3 0.03 -0.03 -0.10 -0.04 1.99 1.85 1p7tB1 GLU 300 HG2 0.04 -0.15 -0.13 -0.04 2.34 2.07 1p7tB1 GLU 300 HG3 0.03 0.15 -0.38 -0.04 2.34 2.09 1p7tB1 LYS 301 H 0.01 0.15 0.17 -0.55 8.42 8.21 1p7tB1 LYS 301 HA 0.01 0.38 1.06 -0.75 4.32 5.03 1p7tB1 MET 302 H 0.01 0.84 0.44 -0.55 8.47 9.22 1p7tB1 MET 302 HA 0.02 0.07 0.43 -0.75 4.52 4.28 1p7tB1 MET 302 HB2 0.03 -0.04 0.05 -0.04 2.15 2.14 1p7tB1 MET 302 HB3 0.03 0.09 -0.21 -0.04 2.03 1.90 1p7tB1 MET 302 HG2 0.02 0.05 -0.47 -0.04 2.63 2.19 1p7tB1 MET 302 HG3 0.02 0.10 -0.07 -0.04 2.56 2.56 1p7tB1 MET 302 HE3 0.03 -0.02 -0.05 -0.04 2.10 2.02 1p7tB1 ILE 309 HA 0.00 0.00 0.24 -0.75 4.18 3.67 1p7tB1 VAL 310 H 0.00 0.22 0.05 -0.55 8.24 7.96 1p7tB1 VAL 310 HA 0.01 0.24 0.85 -0.75 4.13 4.47 1p7tB1 VAL 310 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 1p7tB1 VAL 310 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.67 1p7tB1 VAL 310 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.74 1p7tB1 ARG 311 H 0.01 1.00 0.31 -0.55 8.46 9.23 1p7tB1 ARG 311 HA 0.01 0.10 0.64 -0.75 4.34 4.34 1p7tB1 ARG 311 HB2 0.01 -0.02 0.04 -0.04 1.90 1.90 1p7tB1 ARG 311 HB3 0.02 -0.08 0.04 -0.04 1.80 1.74 1p7tB1 ARG 311 HG2 0.02 0.07 -0.19 -0.04 1.67 1.53 1p7tB1 ARG 311 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 1p7tB1 ARG 311 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 1p7tB1 ARG 311 HD3 0.01 -0.01 -0.18 -0.04 3.22 3.00 1p7tB1 LYS 312 H 0.01 0.24 0.21 -0.55 8.42 8.33 1p7tB1 LYS 312 HA 0.02 0.22 0.64 -0.75 4.32 4.45 1p7tB1 LYS 312 HB2 0.01 0.09 0.12 -0.04 1.87 2.05 1p7tB1 LYS 312 HB3 0.01 -0.04 -0.23 -0.04 1.79 1.48 1p7tB1 LYS 312 HG2 0.00 -0.10 -0.06 -0.04 1.46 1.27 1p7tB1 LYS 312 HG3 0.00 0.25 -0.13 -0.04 1.46 1.54 1p7tB1 LEU 313 H 0.02 0.23 0.08 -0.55 8.37 8.15 1p7tB1 LEU 313 HA 0.02 0.05 0.61 -0.75 4.35 4.28 1p7tB1 LEU 313 HB2 0.02 0.06 0.02 -0.04 1.64 1.69 1p7tB1 LEU 313 HB3 0.02 0.08 -0.03 -0.04 1.64 1.68 1p7tB1 LEU 313 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 1p7tB1 LEU 313 HD13 0.05 0.03 0.02 -0.04 0.93 0.98 1p7tB1 LEU 313 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1p7tB1 ASN 314 H 0.02 0.12 0.12 -0.55 8.53 8.24 1p7tB1 ASN 314 HA -0.01 0.06 0.56 -0.75 4.76 4.62 1p7tB1 ASN 314 HB2 0.03 0.13 0.06 -0.04 2.88 3.06 1p7tB1 ASN 314 HB3 -0.02 0.12 0.04 -0.04 2.79 2.88 1p7tB1 ASN 314 HD21 0.04 -0.07 0.07 -0.04 7.03 7.02 1p7tB1 ASN 314 HD22 0.07 0.17 0.13 -0.04 7.74 8.07 1p7tB1 ASP 315 H -0.03 0.04 0.17 -0.55 8.40 8.02 1p7tB1 ASP 315 HA -0.04 0.08 0.45 -0.75 4.63 4.37 1p7tB1 ASP 315 HB2 -0.04 -0.03 0.04 -0.04 2.71 2.63 1p7tB1 ASP 315 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 1p7tB1 ASP 316 H -0.07 0.07 0.16 -0.55 8.40 8.01 1p7tB1 ASP 316 HA -0.16 0.04 0.52 -0.75 4.63 4.27 1p7tB1 ASP 316 HB2 -0.13 -0.04 0.07 -0.04 2.71 2.56 1p7tB1 ASP 316 HB3 -0.24 0.08 -0.03 -0.04 2.70 2.46 1p7tB1 ARG 317 H -0.28 0.73 0.25 -0.55 8.46 8.61 1p7tB1 ARG 317 HA -0.50 0.11 0.73 -0.75 4.34 3.94 1p7tB1 ARG 317 HB2 -0.27 -0.04 0.05 -0.04 1.90 1.59 1p7tB1 ARG 317 HB3 -0.64 0.00 -0.13 -0.04 1.80 0.99 1p7tB1 ARG 317 HG2 -0.58 0.01 -0.09 -0.04 1.67 0.98 1p7tB1 ARG 317 HG3 -0.64 0.08 -0.09 -0.04 1.67 0.97 1p7tB1 ARG 317 HD2 -2.67 0.05 -0.13 -0.04 3.22 0.44 1p7tB1 ARG 317 HD3 -2.25 -0.02 -0.15 -0.04 3.22 0.76 1p7tB1 HIS 318 H -0.44 0.18 0.20 -0.55 8.41 7.81 1p7tB1 HIS 318 HA -0.15 0.40 1.44 -0.75 4.63 5.56 1p7tB1 HIS 318 HB2 -0.20 -0.06 0.02 -0.04 3.26 2.98 1p7tB1 HIS 318 HB3 -0.12 0.06 0.07 -0.04 3.20 3.17 1p7tB1 HIS 318 HD2 -0.18 -0.01 0.02 -0.04 6.97 6.76 1p7tB1 HIS 318 HE1 -0.05 -0.01 -0.12 -0.04 7.75 7.52 1p7tB1 TYR 319 H 0.08 1.01 0.45 -0.55 8.29 9.28 1p7tB1 TYR 319 HA -0.13 0.12 0.74 -0.75 4.56 4.55 1p7tB1 TYR 319 HB2 -0.14 -0.02 -0.24 -0.04 3.06 2.62 1p7tB1 TYR 319 HB3 -0.17 -0.03 0.07 -0.04 2.98 2.81 1p7tB1 TYR 319 HD2 -0.15 0.03 -0.33 -0.04 7.15 6.66 1p7tB1 TYR 319 HE2 -0.29 -0.02 -0.27 -0.04 6.85 6.22 1p7tB1 THR 320 H -0.20 0.70 0.42 -0.55 8.28 8.65 1p7tB1 THR 320 HA -0.13 0.14 1.03 -0.75 4.39 4.67 1p7tB1 THR 320 HB -1.20 -0.06 0.10 -0.04 4.32 3.12 1p7tB1 THR 320 HG23 -0.16 0.10 -0.06 -0.04 1.22 1.06 1p7tB1 ALA 321 H -0.07 1.05 0.19 -0.55 8.40 9.03 1p7tB1 ALA 321 HA -0.10 0.21 0.47 -0.75 4.34 4.17 1p7tB1 ALA 321 HB3 -0.03 -0.06 -0.05 -0.04 1.41 1.23 1p7tB1 ALA 322 H -0.13 0.40 0.17 -0.55 8.40 8.30 1p7tB1 ALA 322 HA 0.16 0.04 0.24 -0.75 4.34 4.02 1p7tB1 ALA 322 HB3 -0.07 0.09 0.09 -0.04 1.41 1.48 1p7tB1 ASP 323 H 0.03 0.12 0.00 -0.55 8.40 8.00 1p7tB1 ASP 323 HA 0.08 0.09 0.37 -0.75 4.63 4.42 1p7tB1 ASP 323 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 1p7tB1 ASP 323 HB3 0.03 0.05 0.13 -0.04 2.70 2.87 1p7tB1 GLY 324 H 0.12 0.46 -1.20 -0.55 8.43 7.27 1p7tB1 GLY 324 HA2 0.11 0.03 0.28 -0.51 4.01 3.92 1p7tB1 GLY 324 HA3 0.07 0.10 0.63 -0.51 4.01 4.31 1p7tB1 SER 325 H 0.02 -0.00 -0.66 -0.55 8.46 7.27 1p7tB1 SER 325 HA 0.01 0.07 0.41 -0.75 4.49 4.22 1p7tB1 GLU 326 H -0.00 0.14 0.22 -0.55 8.60 8.41 1p7tB1 GLU 326 HA -0.03 0.21 1.12 -0.75 4.29 4.83 1p7tB1 ILE 327 H 0.02 0.81 0.35 -0.55 8.25 8.89 1p7tB1 ILE 327 HA 0.04 0.19 0.87 -0.75 4.18 4.52 1p7tB1 ILE 327 HB 0.01 0.09 -0.00 -0.04 1.89 1.95 1p7tB1 ILE 327 HG12 0.04 0.05 -0.17 -0.04 1.49 1.36 1p7tB1 ILE 327 HG13 0.03 0.01 -0.37 -0.04 1.21 0.84 1p7tB1 ILE 327 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.64 1p7tB1 ILE 327 HD13 -0.07 -0.01 -0.29 -0.04 0.88 0.47 1p7tB1 SER 328 H 0.04 0.23 0.20 -0.55 8.46 8.39 1p7tB1 SER 328 HA -0.04 0.47 1.20 -0.75 4.49 5.36 1p7tB1 SER 328 HB2 -0.64 0.04 -0.20 -0.04 3.95 3.11 1p7tB1 SER 328 HB3 0.18 -0.09 -0.20 -0.04 3.93 3.79 1p7tB1 LEU 329 H -0.12 0.57 0.34 -0.55 8.37 8.60 1p7tB1 LEU 329 HA 0.07 0.22 1.00 -0.75 4.35 4.89 1p7tB1 LEU 329 HB2 0.09 -0.05 -0.02 -0.04 1.64 1.62 1p7tB1 LEU 329 HB3 0.31 0.11 -0.02 -0.04 1.64 2.00 1p7tB1 LEU 329 HG -0.09 -0.04 -0.46 -0.04 1.64 1.01 1p7tB1 LEU 329 HD13 -0.50 -0.01 -0.16 -0.04 0.93 0.22 1p7tB1 LEU 329 HD23 0.01 0.03 0.04 -0.04 0.89 0.92 1p7tB1 HIS 330 H 0.23 0.14 0.12 -0.55 8.41 8.36 1p7tB1 HIS 330 HA 0.06 0.01 0.47 -0.75 4.63 4.42 1p7tB1 HIS 330 HB2 0.07 -0.04 0.17 -0.04 3.26 3.42 1p7tB1 HIS 330 HB3 0.10 0.06 0.12 -0.04 3.20 3.44 1p7tB1 HIS 330 HD2 0.03 -0.06 0.04 -0.04 6.97 6.94 1p7tB1 HIS 330 HE1 0.04 -0.06 0.12 -0.04 7.75 7.80 1p7tB1 GLY 331 H -0.20 0.13 0.15 -0.55 8.43 7.97 1p7tB1 GLY 331 HA2 0.34 0.09 0.48 -0.51 4.01 4.41 1p7tB1 GLY 331 HA3 -0.00 0.20 0.17 -0.51 4.01 3.87 1p7tB1 ARG 332 H 0.04 0.06 -0.18 -0.55 8.46 7.83 1p7tB1 ARG 332 HA 0.12 0.23 0.85 -0.75 4.34 4.79 1p7tB1 ARG 332 HB2 0.05 -0.02 0.03 -0.04 1.90 1.92 1p7tB1 ARG 332 HB3 0.09 0.04 0.10 -0.04 1.80 1.99 1p7tB1 ARG 332 HG2 0.04 -0.11 -0.07 -0.04 1.67 1.50 1p7tB1 ARG 332 HG3 0.04 0.07 -0.31 -0.04 1.67 1.44 1p7tB1 ARG 332 HD2 0.00 -0.11 -0.06 -0.04 3.22 3.01 1p7tB1 ARG 332 HD3 -0.04 0.67 -0.02 -0.04 3.22 3.79 1p7tB1 SER 333 H 0.07 0.44 0.22 -0.55 8.46 8.64 1p7tB1 SER 333 HA 0.00 0.24 0.39 -0.75 4.49 4.37 1p7tB1 SER 333 HB2 0.03 -0.13 -0.16 -0.04 3.95 3.65 1p7tB1 SER 333 HB3 -0.01 -0.21 -0.56 -0.04 3.93 3.12 1p7tB1 LEU 334 H 0.01 0.80 0.40 -0.55 8.37 9.03 1p7tB1 LEU 334 HA 0.01 0.06 0.51 -0.75 4.35 4.18 1p7tB1 LEU 334 HB2 -0.08 0.00 0.14 -0.04 1.64 1.66 1p7tB1 LEU 334 HB3 0.02 -0.04 0.13 -0.04 1.64 1.71 1p7tB1 LEU 334 HG -0.23 0.06 -0.31 -0.04 1.64 1.12 1p7tB1 LEU 334 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.71 1p7tB1 LEU 334 HD23 -0.38 -0.05 -0.11 -0.04 0.89 0.31 1p7tB1 LEU 335 H 0.08 0.10 0.15 -0.55 8.37 8.16 1p7tB1 LEU 335 HA 0.18 0.23 0.85 -0.75 4.35 4.86 1p7tB1 LEU 335 HB2 0.10 -0.06 0.08 -0.04 1.64 1.72 1p7tB1 LEU 335 HB3 0.12 0.01 -0.01 -0.04 1.64 1.72 1p7tB1 LEU 335 HG 0.11 0.17 0.04 -0.04 1.64 1.91 1p7tB1 LEU 335 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1p7tB1 LEU 335 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.78 1p7tB1 PHE 336 H 0.38 0.77 0.44 -0.55 8.34 9.37 1p7tB1 PHE 336 HA 0.16 0.20 0.89 -0.75 4.62 5.12 1p7tB1 PHE 336 HB2 0.10 -0.13 -0.13 -0.04 3.15 2.94 1p7tB1 PHE 336 HB3 0.16 -0.05 -0.05 -0.04 3.06 3.08 1p7tB1 PHE 336 HD2 0.11 -0.00 -0.36 -0.04 7.28 6.98 1p7tB1 PHE 336 HE2 0.04 0.00 -0.29 -0.04 7.38 7.09 1p7tB1 PHE 336 HZ 0.06 0.05 -0.23 -0.04 7.32 7.15 1p7tB1 ILE 337 H 0.26 0.67 0.37 -0.55 8.25 9.00 1p7tB1 ILE 337 HA 0.15 0.35 1.14 -0.75 4.18 5.07 1p7tB1 ILE 337 HB 0.10 -0.02 0.05 -0.04 1.89 1.98 1p7tB1 ILE 337 HG12 0.10 -0.03 -0.08 -0.04 1.49 1.44 1p7tB1 ILE 337 HG13 0.12 0.17 -0.21 -0.04 1.21 1.26 1p7tB1 ILE 337 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.80 1p7tB1 ILE 337 HD13 0.08 0.00 -0.19 -0.04 0.88 0.73 1p7tB1 ARG 338 H 0.13 0.60 0.19 -0.55 8.46 8.82 1p7tB1 ARG 338 HA 0.19 0.16 0.98 -0.75 4.34 4.92 1p7tB1 ARG 338 HB2 0.15 0.02 -0.04 -0.04 1.90 1.99 1p7tB1 ARG 338 HB3 0.11 -0.25 0.16 -0.04 1.80 1.79 1p7tB1 ARG 338 HG2 0.15 -0.01 -0.20 -0.04 1.67 1.57 1p7tB1 ARG 338 HG3 0.20 0.26 -0.05 -0.04 1.67 2.04 1p7tB1 ARG 338 HD2 0.25 -0.04 -0.10 -0.04 3.22 3.28 1p7tB1 ARG 338 HD3 0.33 0.05 -0.12 -0.04 3.22 3.44 1p7tB1 ASN 339 H 0.15 0.46 0.22 -0.55 8.53 8.82 1p7tB1 ASN 339 HA 0.13 0.03 0.54 -0.75 4.76 4.71 1p7tB1 ASN 339 HB2 0.15 0.10 0.05 -0.04 2.88 3.14 1p7tB1 ASN 339 HB3 0.14 0.05 0.02 -0.04 2.79 2.96 1p7tB1 ASN 339 HD21 0.08 0.08 -0.16 -0.04 7.03 6.99 1p7tB1 ASN 339 HD22 0.12 -0.12 -0.34 -0.04 7.74 7.36 1p7tB1 VAL 340 H 0.12 0.09 0.05 -0.55 8.24 7.95 1p7tB1 VAL 340 HA 0.08 0.01 0.53 -0.75 4.13 4.00 1p7tB1 VAL 340 HB 0.05 -0.11 0.08 -0.04 2.12 2.09 1p7tB1 VAL 340 HG13 0.10 -0.00 -0.09 -0.04 0.97 0.93 1p7tB1 VAL 340 HG23 0.08 0.07 -0.25 -0.04 0.95 0.81 1p7tB1 GLY 341 H -0.01 -0.04 0.05 -0.55 8.43 7.88 1p7tB1 GLY 341 HA2 -0.04 0.26 0.60 -0.51 4.01 4.32 1p7tB1 GLY 341 HA3 -0.08 0.07 0.29 -0.51 4.01 3.78 1p7tB1 HIS 342 H -0.15 0.23 0.06 -0.55 8.41 8.01 1p7tB1 HIS 342 HA 0.09 0.05 0.26 -0.75 4.63 4.27 1p7tB1 HIS 342 HB2 0.04 0.01 0.04 -0.04 3.26 3.31 1p7tB1 HIS 342 HB3 0.00 0.07 0.09 -0.04 3.20 3.32 1p7tB1 HIS 342 HD2 0.09 -0.05 0.02 -0.04 6.97 6.98 1p7tB1 HIS 342 HE1 0.19 0.02 -0.08 -0.04 7.75 7.84 1p7tB1 LEU 343 H -0.03 -0.03 -0.35 -0.55 8.37 7.41 1p7tB1 LEU 343 HA -0.01 0.15 0.22 -0.75 4.35 3.95 1p7tB1 LEU 343 HB2 -0.26 0.01 0.04 -0.04 1.64 1.39 1p7tB1 LEU 343 HB3 -0.21 -0.14 0.07 -0.04 1.64 1.33 1p7tB1 LEU 343 HG -0.08 0.03 -0.55 -0.04 1.64 1.00 1p7tB1 LEU 343 HD13 0.03 0.03 -0.00 -0.04 0.93 0.94 1p7tB1 LEU 343 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1p7tB1 MET 344 H -0.07 -0.01 0.01 -0.55 8.47 7.86 1p7tB1 MET 344 HA -0.06 0.12 0.52 -0.75 4.52 4.34 1p7tB1 MET 344 HB2 -0.07 -0.08 0.07 -0.04 2.15 2.03 1p7tB1 MET 344 HB3 -0.11 0.23 0.06 -0.04 2.03 2.17 1p7tB1 MET 344 HG2 -0.17 -0.13 0.01 -0.04 2.63 2.30 1p7tB1 MET 344 HG3 -0.32 0.02 -0.00 -0.04 2.56 2.22 1p7tB1 MET 344 HE3 -0.42 0.04 -0.18 -0.04 2.10 1.50 1p7tB1 THR 345 H -0.04 0.19 0.23 -0.55 8.28 8.12 1p7tB1 THR 345 HA -0.03 0.05 0.93 -0.75 4.39 4.59 1p7tB1 THR 345 HB -0.06 0.05 -0.26 -0.04 4.32 4.01 1p7tB1 THR 345 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 1p7tB1 ILE 346 H -0.13 0.69 0.21 -0.55 8.25 8.46 1p7tB1 ILE 346 HA -0.03 0.29 0.87 -0.75 4.18 4.56 1p7tB1 ILE 346 HB -0.02 0.00 -0.30 -0.04 1.89 1.53 1p7tB1 ILE 346 HG12 -0.13 -0.13 -0.36 -0.04 1.49 0.83 1p7tB1 ILE 346 HG13 -0.02 0.19 -0.07 -0.04 1.21 1.28 1p7tB1 ILE 346 HG23 -0.14 -0.03 -0.12 -0.04 0.93 0.60 1p7tB1 ILE 346 HD13 0.00 -0.02 -0.24 -0.04 0.88 0.58 1p7tB1 PRO 347 HA -0.44 0.14 0.55 -0.51 4.44 4.18 1p7tB1 PRO 347 HB2 0.25 -0.03 0.27 -0.04 2.28 2.72 1p7tB1 PRO 347 HB3 0.26 0.09 0.14 -0.04 2.02 2.47 1p7tB1 PRO 347 HG2 0.05 -0.04 0.27 -0.04 2.03 2.26 1p7tB1 PRO 347 HG3 0.09 0.10 0.16 -0.04 2.03 2.34 1p7tB1 PRO 347 HD2 -0.01 0.12 0.15 -0.04 3.68 3.91 1p7tB1 PRO 347 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 1p7tB1 VAL 348 H -0.77 0.46 0.11 -0.55 8.24 7.50 1p7tB1 VAL 348 HA -0.31 0.09 0.97 -0.75 4.13 4.13 1p7tB1 VAL 348 HB -0.41 0.06 -0.04 -0.04 2.12 1.70 1p7tB1 VAL 348 HG13 -0.83 -0.01 -0.02 -0.04 0.97 0.08 1p7tB1 VAL 348 HG23 -0.23 -0.04 -0.34 -0.04 0.95 0.30 1p7tB1 ILE 349 H -0.90 0.24 0.41 -0.55 8.25 7.46 1p7tB1 ILE 349 HA -0.25 0.36 0.95 -0.75 4.18 4.49 1p7tB1 ILE 349 HB -0.30 -0.11 0.02 -0.04 1.89 1.46 1p7tB1 ILE 349 HG12 -0.11 0.06 0.07 -0.04 1.49 1.46 1p7tB1 ILE 349 HG13 -0.29 -0.16 -0.58 -0.04 1.21 0.13 1p7tB1 ILE 349 HG23 -0.10 0.04 -0.20 -0.04 0.93 0.63 1p7tB1 ILE 349 HD13 -0.16 0.00 -0.12 -0.04 0.88 0.57 1p7tB1 TRP 350 H 0.34 0.70 0.40 -0.55 7.97 8.86 1p7tB1 TRP 350 HA -0.01 0.36 1.03 -0.75 4.62 5.25 1p7tB1 TRP 350 HB2 -0.02 -0.05 0.02 -0.04 3.23 3.14 1p7tB1 TRP 350 HB3 -0.01 0.01 -0.20 -0.04 3.23 2.98 1p7tB1 TRP 350 HD1 -0.01 0.20 -0.48 -0.04 7.22 6.88 1p7tB1 TRP 350 HE1 -0.01 -0.01 -0.09 -0.04 10.20 10.05 1p7tB1 TRP 350 HE3 -0.04 0.28 -0.06 -0.04 7.59 7.72 1p7tB1 TRP 350 HZ2 -0.02 0.03 -0.09 -0.04 7.44 7.32 1p7tB1 TRP 350 HZ3 -0.04 -0.06 -0.34 -0.04 7.13 6.65 1p7tB1 TRP 350 HH2 -0.02 0.00 -0.22 -0.04 7.19 6.91 1p7tB1 ASP 351 H 0.14 0.33 0.13 -0.55 8.40 8.46 1p7tB1 ASP 351 HA 0.10 0.17 0.54 -0.75 4.63 4.68 1p7tB1 ASP 351 HB2 0.09 -0.05 0.23 -0.04 2.71 2.94 1p7tB1 ASP 351 HB3 0.07 0.05 0.06 -0.04 2.70 2.84 1p7tB1 SER 352 H 0.09 0.12 0.27 -0.55 8.46 8.39 1p7tB1 SER 352 HA 0.06 0.11 0.43 -0.75 4.49 4.34 1p7tB1 GLU 353 H 0.07 0.05 0.00 -0.55 8.60 8.17 1p7tB1 GLU 353 HA 0.04 0.13 0.41 -0.75 4.29 4.11 1p7tB1 GLY 354 H 0.10 0.04 -0.67 -0.55 8.43 7.35 1p7tB1 GLY 354 HA2 0.12 0.14 0.13 -0.51 4.01 3.90 1p7tB1 GLY 354 HA3 0.06 0.17 0.64 -0.51 4.01 4.37 1p7tB1 ASN 355 H 0.12 -0.09 -0.08 -0.55 8.53 7.93 1p7tB1 ASN 355 HA 0.15 0.17 0.62 -0.75 4.76 4.94 1p7tB1 ASN 355 HB2 0.06 -0.10 0.06 -0.04 2.88 2.85 1p7tB1 ASN 355 HB3 0.04 0.12 0.08 -0.04 2.79 2.99 1p7tB1 ASN 355 HD21 0.04 0.04 -0.11 -0.04 7.03 6.97 1p7tB1 ASN 355 HD22 0.06 0.01 -0.02 -0.04 7.74 7.74 1p7tB1 GLU 356 H 0.06 0.11 0.16 -0.55 8.60 8.38 1p7tB1 GLU 356 HA -0.61 0.16 0.72 -0.75 4.29 3.81 1p7tB1 GLU 356 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 1p7tB1 GLU 356 HB3 -0.17 -0.03 -0.15 -0.04 1.99 1.59 1p7tB1 GLU 356 HG2 -0.28 -0.02 -0.11 -0.04 2.34 1.89 1p7tB1 GLU 356 HG3 0.20 0.04 -0.03 -0.04 2.34 2.51 1p7tB1 ILE 357 H -0.44 0.57 0.47 -0.55 8.25 8.30 1p7tB1 ILE 357 HA -0.07 0.14 0.54 -0.75 4.18 4.04 1p7tB1 ILE 357 HB -0.15 -0.01 -0.01 -0.04 1.89 1.68 1p7tB1 ILE 357 HG12 0.02 0.17 -0.02 -0.04 1.49 1.61 1p7tB1 ILE 357 HG13 0.02 -0.01 0.05 -0.04 1.21 1.24 1p7tB1 ILE 357 HG23 -0.21 -0.02 0.02 -0.04 0.93 0.68 1p7tB1 ILE 357 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.77 1p7tB1 PRO 358 HA 0.00 0.21 0.74 -0.51 4.44 4.89 1p7tB1 PRO 358 HB2 0.10 -0.21 0.07 -0.04 2.28 2.20 1p7tB1 PRO 358 HB3 0.05 0.21 0.08 -0.04 2.02 2.32 1p7tB1 PRO 358 HG2 0.08 0.01 0.09 -0.04 2.03 2.16 1p7tB1 PRO 358 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 1p7tB1 PRO 358 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 1p7tB1 PRO 358 HD3 0.00 0.25 0.23 -0.04 3.65 4.08 1p7tB1 GLU 359 H 0.01 0.64 0.09 -0.55 8.60 8.80 1p7tB1 GLU 359 HA 0.04 -0.01 0.26 -0.75 4.29 3.83 1p7tB1 GLU 359 HB2 0.01 0.03 -0.33 -0.04 2.09 1.76 1p7tB1 GLU 359 HB3 0.03 0.02 -0.11 -0.04 1.99 1.89 1p7tB1 GLU 359 HG2 0.08 -0.05 -0.15 -0.04 2.34 2.18 1p7tB1 GLU 359 HG3 0.04 -0.04 -0.08 -0.04 2.34 2.22 1p7tB1 GLY 360 H 0.11 0.26 -0.28 -0.55 8.43 7.97 1p7tB1 GLY 360 HA2 0.14 0.04 0.30 -0.51 4.01 3.97 1p7tB1 GLY 360 HA3 0.18 0.15 0.07 -0.51 4.01 3.90 1p7tB1 ILE 361 H 0.14 0.18 -0.39 -0.55 8.25 7.63 1p7tB1 ILE 361 HA 0.11 0.08 0.36 -0.75 4.18 3.97 1p7tB1 ILE 361 HB 0.13 0.19 0.11 -0.04 1.89 2.27 1p7tB1 ILE 361 HG12 0.11 0.04 -0.08 -0.04 1.49 1.52 1p7tB1 ILE 361 HG13 0.18 -0.07 -0.07 -0.04 1.21 1.20 1p7tB1 ILE 361 HG23 0.15 -0.00 -0.14 -0.04 0.93 0.89 1p7tB1 ILE 361 HD13 0.17 0.01 -0.07 -0.04 0.88 0.95 1p7tB1 LEU 362 H 0.13 0.45 -0.15 -0.55 8.37 8.25 1p7tB1 LEU 362 HA 0.34 0.03 0.33 -0.75 4.35 4.30 1p7tB1 LEU 362 HB2 0.08 -0.01 -0.02 -0.04 1.64 1.65 1p7tB1 LEU 362 HB3 0.14 0.09 0.05 -0.04 1.64 1.88 1p7tB1 LEU 362 HG 0.33 -0.00 -0.23 -0.04 1.64 1.70 1p7tB1 LEU 362 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1p7tB1 LEU 362 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 1p7tB1 ASP 363 H 0.17 0.72 -0.17 -0.55 8.40 8.57 1p7tB1 ASP 363 HA 0.30 -0.02 0.28 -0.75 4.63 4.43 1p7tB1 ASP 363 HB2 0.15 0.13 0.13 -0.04 2.71 3.08 1p7tB1 ASP 363 HB3 0.15 -0.02 -0.09 -0.04 2.70 2.70 1p7tB1 GLY 364 H 0.10 0.53 -0.38 -0.55 8.43 8.13 1p7tB1 GLY 364 HA2 -0.03 0.01 0.36 -0.51 4.01 3.85 1p7tB1 GLY 364 HA3 0.00 0.08 0.24 -0.51 4.01 3.82 1p7tB1 VAL 365 H -0.03 0.52 -0.10 -0.55 8.24 8.08 1p7tB1 VAL 365 HA -0.22 0.06 0.42 -0.75 4.13 3.63 1p7tB1 VAL 365 HB -0.21 0.05 0.14 -0.04 2.12 2.06 1p7tB1 VAL 365 HG13 -1.17 -0.01 -0.13 -0.04 0.97 -0.38 1p7tB1 VAL 365 HG23 -0.45 0.03 0.00 -0.04 0.95 0.49 1p7tB1 MET 366 H 0.02 0.64 -0.09 -0.55 8.47 8.49 1p7tB1 MET 366 HA -0.06 0.01 0.23 -0.75 4.52 3.96 1p7tB1 MET 366 HB2 -0.32 0.04 0.03 -0.04 2.15 1.86 1p7tB1 MET 366 HB3 -0.58 -0.05 0.01 -0.04 2.03 1.37 1p7tB1 MET 366 HG2 0.24 0.07 0.07 -0.04 2.63 2.98 1p7tB1 MET 366 HG3 0.30 -0.10 -0.06 -0.04 2.56 2.66 1p7tB1 MET 366 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1p7tB1 THR 367 H -0.05 0.43 -0.52 -0.55 8.28 7.59 1p7tB1 THR 367 HA -0.03 0.00 0.37 -0.75 4.39 3.98 1p7tB1 THR 367 HB -0.06 0.08 0.10 -0.04 4.32 4.39 1p7tB1 THR 367 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.97 1p7tB1 GLY 368 H -0.12 0.58 -0.02 -0.55 8.43 8.33 1p7tB1 GLY 368 HA2 -0.12 -0.01 0.31 -0.51 4.01 3.68 1p7tB1 GLY 368 HA3 -0.13 0.08 0.25 -0.51 4.01 3.69 1p7tB1 ALA 369 H -0.09 0.58 -0.25 -0.55 8.40 8.09 1p7tB1 ALA 369 HA -0.08 0.05 0.26 -0.75 4.34 3.82 1p7tB1 ALA 369 HB3 -0.09 -0.01 -0.02 -0.04 1.41 1.25 1p7tB1 ILE 370 H -0.07 0.57 -0.13 -0.55 8.25 8.07 1p7tB1 ILE 370 HA -0.05 0.01 0.38 -0.75 4.18 3.77 1p7tB1 ILE 370 HB -0.01 0.11 0.15 -0.04 1.89 2.10 1p7tB1 ILE 370 HG12 0.03 -0.05 -0.01 -0.04 1.49 1.42 1p7tB1 ILE 370 HG13 -0.06 -0.04 -0.00 -0.04 1.21 1.06 1p7tB1 ILE 370 HG23 0.04 -0.04 -0.23 -0.04 0.93 0.66 1p7tB1 ILE 370 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 1p7tB1 ALA 371 H -0.04 0.53 -0.25 -0.55 8.40 8.10 1p7tB1 ALA 371 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 1p7tB1 ALA 371 HB3 -0.05 -0.02 0.06 -0.04 1.41 1.36 1p7tB1 LEU 372 H -0.04 0.67 -0.13 -0.55 8.37 8.32 1p7tB1 LEU 372 HA -0.03 -0.05 0.39 -0.75 4.35 3.90 1p7tB1 LEU 372 HB2 -0.04 0.25 0.12 -0.04 1.64 1.94 1p7tB1 LEU 372 HB3 -0.02 0.00 -0.03 -0.04 1.64 1.55 1p7tB1 LEU 372 HG -0.06 0.15 0.03 -0.04 1.64 1.72 1p7tB1 LEU 372 HD13 -0.06 0.01 0.02 -0.04 0.93 0.85 1p7tB1 LEU 372 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1p7tB1 TYR 373 H 0.09 0.31 -0.25 -0.55 8.29 7.89 1p7tB1 TYR 373 HA -0.04 0.10 0.42 -0.75 4.56 4.29 1p7tB1 TYR 373 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.01 1p7tB1 TYR 373 HB3 -0.02 0.08 -0.05 -0.04 2.98 2.95 1p7tB1 TYR 373 HD2 -0.01 0.21 -0.05 -0.04 7.15 7.26 1p7tB1 TYR 373 HE2 -0.01 0.08 0.03 -0.04 6.85 6.91 1p7tB1 ASP 374 H 0.06 0.59 -0.10 -0.55 8.40 8.39 1p7tB1 ASP 374 HA -0.16 0.02 0.70 -0.75 4.63 4.43 1p7tB1 ASP 374 HB2 0.06 0.13 0.22 -0.04 2.71 3.08 1p7tB1 ASP 374 HB3 0.01 0.11 0.19 -0.04 2.70 2.96 1p7tB1 LEU 375 H -0.04 0.40 -0.26 -0.55 8.37 7.93 1p7tB1 LEU 375 HA -0.06 -0.01 0.35 -0.75 4.35 3.88 1p7tB1 LEU 375 HB2 -0.05 0.28 0.14 -0.04 1.64 1.97 1p7tB1 LEU 375 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.53 1p7tB1 LEU 375 HG -0.05 -0.03 -0.11 -0.04 1.64 1.40 1p7tB1 LEU 375 HD13 -0.06 -0.03 -0.15 -0.04 0.93 0.65 1p7tB1 LEU 375 HD23 -0.07 -0.02 -0.16 -0.04 0.89 0.59 1p7tB1 LYS 376 H -0.10 0.26 -0.40 -0.55 8.42 7.62 1p7tB1 LYS 376 HA -0.08 0.08 0.63 -0.75 4.32 4.21 1p7tB1 VAL 377 H -0.33 0.39 0.05 -0.55 8.24 7.81 1p7tB1 VAL 377 HA -0.24 0.11 0.76 -0.75 4.13 4.00 1p7tB1 GLN 378 H -0.12 0.77 0.32 -0.55 8.47 8.90 1p7tB1 GLN 378 HA -0.02 0.10 0.41 -0.75 4.36 4.09 1p7tB1 LYS 379 H -0.05 0.03 -0.10 -0.55 8.42 7.75 1p7tB1 LYS 379 HA 0.05 0.09 0.48 -0.75 4.32 4.19 1p7tB1 LYS 379 HB2 0.01 0.03 0.02 -0.04 1.87 1.89 1p7tB1 LYS 379 HB3 0.05 -0.02 0.06 -0.04 1.79 1.84 1p7tB1 ASN 380 H 0.07 -0.01 -0.11 -0.55 8.53 7.92 1p7tB1 ASN 380 HA 0.25 0.20 0.82 -0.75 4.76 5.27 1p7tB1 ASN 380 HB2 0.11 0.08 0.04 -0.04 2.88 3.07 1p7tB1 ASN 380 HB3 0.07 -0.06 0.23 -0.04 2.79 2.99 1p7tB1 ASN 380 HD21 0.08 0.37 0.17 -0.04 7.03 7.61 1p7tB1 ASN 380 HD22 0.08 -0.02 0.12 -0.04 7.74 7.88 1p7tB1 SER 381 H 0.05 0.10 0.15 -0.55 8.46 8.22 1p7tB1 SER 381 HA 0.03 0.01 0.57 -0.75 4.49 4.36 1p7tB1 SER 381 HB2 0.12 0.17 0.20 -0.04 3.95 4.40 1p7tB1 SER 381 HB3 0.02 0.07 0.16 -0.04 3.93 4.14 1p7tB1 ARG 382 H -0.02 0.05 0.20 -0.55 8.46 8.14 1p7tB1 ARG 382 HA 0.00 0.43 1.18 -0.75 4.34 5.20 1p7tB1 ARG 382 HB2 -0.02 -0.12 0.10 -0.04 1.90 1.81 1p7tB1 ARG 382 HB3 0.01 -0.00 0.17 -0.04 1.80 1.93 1p7tB1 ARG 382 HG2 0.05 -0.07 0.02 -0.04 1.67 1.64 1p7tB1 ARG 382 HG3 0.04 0.27 -0.02 -0.04 1.67 1.91 1p7tB1 ARG 382 HD2 0.18 0.08 -0.14 -0.04 3.22 3.31 1p7tB1 ARG 382 HD3 -0.06 0.16 -0.47 -0.04 3.22 2.81 1p7tB1 THR 383 H 0.01 -0.05 -0.06 -0.55 8.28 7.63 1p7tB1 THR 383 HA -0.00 0.25 0.83 -0.75 4.39 4.71 1p7tB1 THR 383 HB 0.01 -0.00 -0.16 -0.04 4.32 4.13 1p7tB1 THR 383 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 1p7tB1 GLY 384 H -0.02 0.05 -0.23 -0.55 8.43 7.69 1p7tB1 GLY 384 HA2 -0.05 0.06 0.25 -0.51 4.01 3.76 1p7tB1 GLY 384 HA3 -0.04 0.11 0.44 -0.51 4.01 4.01 1p7tB1 SER 385 H -0.06 -0.10 0.04 -0.55 8.46 7.79 1p7tB1 SER 385 HA -0.22 0.40 1.20 -0.75 4.49 5.12 1p7tB1 SER 385 HB2 -0.36 -0.20 0.03 -0.04 3.95 3.38 1p7tB1 SER 385 HB3 -0.94 -0.02 0.03 -0.04 3.93 2.97 1p7tB1 VAL 386 H -0.39 0.86 0.44 -0.55 8.24 8.61 1p7tB1 VAL 386 HA -0.19 0.13 0.79 -0.75 4.13 4.11 1p7tB1 VAL 386 HB -0.22 -0.02 0.01 -0.04 2.12 1.85 1p7tB1 VAL 386 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 1p7tB1 VAL 386 HG23 -0.12 0.02 -0.20 -0.04 0.95 0.62 1p7tB1 TYR 387 H -0.05 0.22 0.11 -0.55 8.29 8.03 1p7tB1 TYR 387 HA -0.20 0.32 1.28 -0.75 4.56 5.21 1p7tB1 TYR 387 HB2 -0.85 0.02 0.16 -0.04 3.06 2.35 1p7tB1 TYR 387 HB3 -1.17 -0.05 -0.16 -0.04 2.98 1.56 1p7tB1 TYR 387 HD2 -0.32 0.03 -0.14 -0.04 7.15 6.68 1p7tB1 TYR 387 HE2 -0.11 0.01 -0.08 -0.04 6.85 6.62 1p7tB1 ILE 388 H -0.00 1.11 0.28 -0.55 8.25 9.09 1p7tB1 ILE 388 HA 0.13 0.26 1.21 -0.75 4.18 5.03 1p7tB1 ILE 388 HB -0.08 0.08 0.03 -0.04 1.89 1.89 1p7tB1 ILE 388 HG12 -0.08 0.00 -0.17 -0.04 1.49 1.21 1p7tB1 ILE 388 HG13 -0.16 -0.08 -0.41 -0.04 1.21 0.52 1p7tB1 ILE 388 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.83 1p7tB1 ILE 388 HD13 -0.51 -0.00 -0.10 -0.04 0.88 0.23 1p7tB1 VAL 389 H 0.24 0.65 0.35 -0.55 8.24 8.93 1p7tB1 VAL 389 HA 0.16 0.10 0.86 -0.75 4.13 4.50 1p7tB1 VAL 389 HB 0.28 -0.15 0.07 -0.04 2.12 2.27 1p7tB1 VAL 389 HG13 0.46 -0.01 -0.23 -0.04 0.97 1.14 1p7tB1 VAL 389 HG23 0.45 0.02 -0.23 -0.04 0.95 1.15 1p7tB1 LYS 390 H 0.12 0.90 0.32 -0.55 8.42 9.21 1p7tB1 LYS 390 HA 0.13 0.28 0.98 -0.75 4.32 4.96 1p7tB1 LYS 390 HB2 0.16 0.05 -0.14 -0.04 1.87 1.90 1p7tB1 LYS 390 HB3 0.02 -0.04 0.08 -0.04 1.79 1.81 1p7tB1 LYS 390 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 1p7tB1 LYS 390 HG3 -0.04 -0.03 -0.17 -0.04 1.46 1.18 1p7tB1 LYS 390 HD2 0.11 0.13 -0.06 -0.04 1.69 1.83 1p7tB1 LYS 390 HD3 0.25 0.00 -0.11 -0.04 1.68 1.78 1p7tB1 LYS 390 HE2 0.26 -0.01 -0.09 -0.04 2.99 3.11 1p7tB1 LYS 390 HE3 0.08 -0.12 -0.08 -0.04 2.99 2.83 1p7tB1 PRO 391 HA 0.09 0.05 0.48 -0.51 4.44 4.56 1p7tB1 PRO 391 HB2 0.08 -0.06 -0.03 -0.04 2.28 2.23 1p7tB1 PRO 391 HB3 0.15 -0.00 -0.02 -0.04 2.02 2.11 1p7tB1 PRO 391 HG2 0.04 -0.19 -0.10 -0.04 2.03 1.74 1p7tB1 PRO 391 HG3 0.11 0.14 0.01 -0.04 2.03 2.24 1p7tB1 PRO 391 HD2 0.05 0.08 -0.17 -0.04 3.68 3.60 1p7tB1 PRO 391 HD3 0.12 0.45 0.12 -0.04 3.65 4.30 1p7tB1 LYS 392 H 0.05 0.08 0.10 -0.55 8.42 8.10 1p7tB1 LYS 392 HA 0.03 0.03 0.22 -0.75 4.32 3.85 1p7tB1 LYS 392 HB2 -0.05 0.02 -0.22 -0.04 1.87 1.58 1p7tB1 LYS 392 HB3 0.12 0.05 0.16 -0.04 1.79 2.08 1p7tB1 LYS 392 HG2 0.17 0.08 0.02 -0.04 1.46 1.69 1p7tB1 LYS 392 HG3 0.05 -0.09 -0.05 -0.04 1.46 1.33 1p7tB1 LYS 392 HD2 -0.17 -0.06 -0.05 -0.04 1.69 1.37 1p7tB1 LYS 392 HD3 -0.56 0.06 -0.01 -0.04 1.68 1.14 1p7tB1 LYS 392 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.84 1p7tB1 LYS 392 HE3 0.24 0.08 -0.01 -0.04 2.99 3.26 1p7tB1 MET 393 H -0.02 0.13 -0.31 -0.55 8.47 7.72 1p7tB1 MET 393 HA 0.06 0.09 0.60 -0.75 4.52 4.52 1p7tB1 MET 393 HB2 -0.01 0.03 -0.02 -0.04 2.15 2.11 1p7tB1 MET 393 HB3 0.05 0.02 -0.19 -0.04 2.03 1.88 1p7tB1 MET 393 HG2 -0.48 -0.05 -0.11 -0.04 2.63 1.95 1p7tB1 MET 393 HG3 -0.17 0.09 -0.23 -0.04 2.56 2.20 1p7tB1 MET 393 HE3 -0.02 0.05 -0.06 -0.04 2.10 2.02 1p7tB1 HIS 394 H 0.28 0.20 0.09 -0.55 8.41 8.42 1p7tB1 HIS 394 HA -0.01 0.02 0.85 -0.75 4.63 4.73 1p7tB1 HIS 394 HB2 0.03 0.04 0.20 -0.04 3.26 3.49 1p7tB1 HIS 394 HB3 -0.03 0.05 0.01 -0.04 3.20 3.18 1p7tB1 HIS 394 HD2 0.11 0.14 0.00 -0.04 6.97 7.18 1p7tB1 HIS 394 HE1 -0.04 0.05 0.02 -0.04 7.75 7.73 1p7tB1 GLY 395 H -0.02 0.08 -0.30 -0.55 8.43 7.65 1p7tB1 GLY 395 HA2 -0.05 0.26 0.24 -0.51 4.01 3.95 1p7tB1 GLY 395 HA3 -0.02 0.21 0.61 -0.51 4.01 4.30 1p7tB1 PRO 396 HA 0.01 0.07 0.33 -0.51 4.44 4.34 1p7tB1 PRO 396 HB2 -0.01 0.07 -0.12 -0.04 2.28 2.18 1p7tB1 PRO 396 HB3 -0.01 0.16 -0.29 -0.04 2.02 1.84 1p7tB1 PRO 396 HG2 -0.03 0.10 0.04 -0.04 2.03 2.10 1p7tB1 PRO 396 HG3 -0.03 0.10 0.01 -0.04 2.03 2.06 1p7tB1 PRO 396 HD2 -0.04 0.19 0.19 -0.04 3.68 3.98 1p7tB1 PRO 396 HD3 -0.05 0.23 0.20 -0.04 3.65 3.99 1p7tB1 GLN 397 H 0.00 0.22 -0.11 -0.55 8.47 8.04 1p7tB1 GLN 397 HA 0.02 0.12 0.47 -0.75 4.36 4.23 1p7tB1 GLN 397 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 1p7tB1 GLN 397 HB3 0.00 0.02 0.02 -0.04 2.02 2.03 1p7tB1 GLN 397 HG2 -0.01 0.06 0.03 -0.04 2.40 2.43 1p7tB1 GLN 397 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 1p7tB1 GLN 397 HE21 -0.03 0.07 0.01 -0.04 6.97 6.98 1p7tB1 GLN 397 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1p7tB1 GLU 398 H 0.06 0.24 -0.40 -0.55 8.60 7.96 1p7tB1 GLU 398 HA 0.13 0.06 0.34 -0.75 4.29 4.06 1p7tB1 GLU 398 HB2 0.17 0.09 -0.15 -0.04 2.09 2.15 1p7tB1 GLU 398 HB3 0.43 -0.08 -0.00 -0.04 1.99 2.30 1p7tB1 GLU 398 HG2 0.06 -0.01 -0.00 -0.04 2.34 2.35 1p7tB1 GLU 398 HG3 0.09 0.30 0.06 -0.04 2.34 2.75 1p7tB1 VAL 399 H 0.08 0.24 -0.40 -0.55 8.24 7.62 1p7tB1 VAL 399 HA 0.07 0.00 0.52 -0.75 4.13 3.97 1p7tB1 VAL 399 HB 0.02 0.08 0.14 -0.04 2.12 2.32 1p7tB1 VAL 399 HG13 -0.03 0.04 -0.18 -0.04 0.97 0.76 1p7tB1 VAL 399 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.80 1p7tB1 ALA 400 H 0.05 0.72 -0.01 -0.55 8.40 8.62 1p7tB1 ALA 400 HA -0.01 0.13 0.48 -0.75 4.34 4.20 1p7tB1 ALA 400 HB3 0.03 0.03 0.16 -0.04 1.41 1.59 1p7tB1 PHE 401 H 0.18 0.57 -0.23 -0.55 8.34 8.31 1p7tB1 PHE 401 HA -0.04 0.01 0.38 -0.75 4.62 4.21 1p7tB1 PHE 401 HB2 -0.08 0.03 0.08 -0.04 3.15 3.13 1p7tB1 PHE 401 HB3 -0.10 0.16 0.13 -0.04 3.06 3.21 1p7tB1 PHE 401 HD2 -0.44 0.03 -0.06 -0.04 7.28 6.77 1p7tB1 PHE 401 HE2 -0.15 -0.00 -0.01 -0.04 7.38 7.18 1p7tB1 PHE 401 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.14 1p7tB1 ALA 402 H 0.13 0.49 -0.20 -0.55 8.40 8.28 1p7tB1 ALA 402 HA -0.16 -0.04 0.37 -0.75 4.34 3.76 1p7tB1 ALA 402 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1p7tB1 ASN 403 H -0.15 0.58 -0.20 -0.55 8.53 8.21 1p7tB1 ASN 403 HA -0.33 0.00 0.53 -0.75 4.76 4.20 1p7tB1 ASN 403 HB2 -0.13 0.07 0.15 -0.04 2.88 2.93 1p7tB1 ASN 403 HB3 -0.08 0.11 0.26 -0.04 2.79 3.03 1p7tB1 ASN 403 HD21 -0.03 -0.07 -0.03 -0.04 7.03 6.86 1p7tB1 ASN 403 HD22 -0.04 -0.00 -0.07 -0.04 7.74 7.58 1p7tB1 LYS 404 H -0.13 0.69 -0.08 -0.55 8.42 8.35 1p7tB1 LYS 404 HA -0.06 -0.01 0.39 -0.75 4.32 3.89 1p7tB1 LYS 404 HB2 -0.05 0.08 0.14 -0.04 1.87 2.00 1p7tB1 LYS 404 HB3 -0.20 0.08 0.18 -0.04 1.79 1.81 1p7tB1 LYS 404 HG2 -0.06 -0.06 -0.06 -0.04 1.46 1.23 1p7tB1 LYS 404 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 1p7tB1 LYS 404 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1p7tB1 LYS 404 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1p7tB1 LYS 404 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1p7tB1 LYS 404 HE3 0.07 -0.02 0.00 -0.04 2.99 3.00 1p7tB1 LEU 405 H -0.35 0.65 -0.13 -0.55 8.37 7.99 1p7tB1 LEU 405 HA -0.17 -0.03 0.37 -0.75 4.35 3.76 1p7tB1 LEU 405 HB2 -0.46 -0.04 0.05 -0.04 1.64 1.15 1p7tB1 LEU 405 HB3 -0.12 0.14 0.15 -0.04 1.64 1.77 1p7tB1 LEU 405 HG 0.16 0.06 -0.39 -0.04 1.64 1.43 1p7tB1 LEU 405 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.79 1p7tB1 LEU 405 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 1p7tB1 PHE 406 H 0.12 0.71 -0.15 -0.55 8.34 8.47 1p7tB1 PHE 406 HA -0.08 -0.06 0.34 -0.75 4.62 4.07 1p7tB1 PHE 406 HB2 -0.06 0.14 0.17 -0.04 3.15 3.36 1p7tB1 PHE 406 HB3 -0.07 -0.06 0.03 -0.04 3.06 2.92 1p7tB1 PHE 406 HD2 -0.06 0.08 -0.07 -0.04 7.28 7.19 1p7tB1 PHE 406 HE2 -0.02 0.00 -0.26 -0.04 7.38 7.06 1p7tB1 PHE 406 HZ 0.01 -0.06 -0.17 -0.04 7.32 7.06 1p7tB1 THR 407 H 0.04 0.69 -0.16 -0.55 8.28 8.31 1p7tB1 THR 407 HA 0.01 -0.02 0.54 -0.75 4.39 4.17 1p7tB1 THR 407 HB -0.02 0.07 0.16 -0.04 4.32 4.50 1p7tB1 THR 407 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1p7tB1 ARG 408 H -0.03 0.66 -0.02 -0.55 8.46 8.52 1p7tB1 ARG 408 HA -0.03 0.01 0.47 -0.75 4.34 4.03 1p7tB1 ARG 408 HB2 -0.05 0.13 0.15 -0.04 1.90 2.08 1p7tB1 ARG 408 HB3 -0.04 -0.08 0.01 -0.04 1.80 1.65 1p7tB1 ARG 408 HG2 -0.03 0.11 0.09 -0.04 1.67 1.79 1p7tB1 ARG 408 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.56 1p7tB1 ARG 408 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1p7tB1 ARG 408 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1p7tB1 ILE 409 H -0.05 0.57 -0.18 -0.55 8.25 8.03 1p7tB1 ILE 409 HA -0.15 -0.02 0.36 -0.75 4.18 3.63 1p7tB1 ILE 409 HB -0.12 0.12 0.07 -0.04 1.89 1.92 1p7tB1 ILE 409 HG12 -0.16 -0.10 -0.08 -0.04 1.49 1.11 1p7tB1 ILE 409 HG13 -0.07 0.28 0.02 -0.04 1.21 1.39 1p7tB1 ILE 409 HG23 -0.17 0.00 -0.13 -0.04 0.93 0.60 1p7tB1 ILE 409 HD13 -0.10 0.00 -0.33 -0.04 0.88 0.41 1p7tB1 GLU 410 H -0.06 0.52 -0.22 -0.55 8.60 8.30 1p7tB1 GLU 410 HA -0.08 -0.02 0.29 -0.75 4.29 3.72 1p7tB1 GLU 410 HB2 -0.03 0.16 0.16 -0.04 2.09 2.34 1p7tB1 GLU 410 HB3 -0.05 0.12 -0.20 -0.04 1.99 1.83 1p7tB1 GLU 410 HG2 -0.08 -0.04 -0.00 -0.04 2.34 2.18 1p7tB1 GLU 410 HG3 -0.07 0.13 0.08 -0.04 2.34 2.45 1p7tB1 THR 411 H -0.05 0.45 -0.20 -0.55 8.28 7.93 1p7tB1 THR 411 HA -0.03 0.06 0.40 -0.75 4.39 4.06 1p7tB1 THR 411 HB -0.04 0.09 0.24 -0.04 4.32 4.57 1p7tB1 THR 411 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1p7tB1 MET 412 H -0.07 0.69 -0.02 -0.55 8.47 8.53 1p7tB1 MET 412 HA -0.06 -0.04 0.34 -0.75 4.52 4.00 1p7tB1 MET 412 HB2 -0.12 -0.11 0.06 -0.04 2.15 1.94 1p7tB1 MET 412 HB3 -0.13 0.24 0.18 -0.04 2.03 2.28 1p7tB1 MET 412 HG2 -0.20 0.09 -0.24 -0.04 2.63 2.24 1p7tB1 MET 412 HG3 -0.18 -0.04 -0.15 -0.04 2.56 2.15 1p7tB1 MET 412 HE3 -1.09 -0.02 -0.05 -0.04 2.10 0.91 1p7tB1 LEU 413 H -0.08 0.43 -0.48 -0.55 8.37 7.70 1p7tB1 LEU 413 HA -0.04 0.12 0.83 -0.75 4.35 4.50 1p7tB1 LEU 413 HB2 -0.08 0.01 -0.01 -0.04 1.64 1.51 1p7tB1 LEU 413 HB3 -0.06 -0.01 -0.00 -0.04 1.64 1.52 1p7tB1 LEU 413 HG -0.12 0.09 -0.05 -0.04 1.64 1.51 1p7tB1 LEU 413 HD13 -0.10 0.01 -0.27 -0.04 0.93 0.53 1p7tB1 LEU 413 HD23 -0.03 -0.00 -0.17 -0.04 0.89 0.65 1p7tB1 GLY 414 H -0.05 0.48 -0.10 -0.55 8.43 8.21 1p7tB1 GLY 414 HA2 -0.03 0.00 0.30 -0.51 4.01 3.77 1p7tB1 GLY 414 HA3 -0.03 0.02 0.49 -0.51 4.01 3.98 1p7tB1 MET 415 H -0.05 0.40 0.06 -0.55 8.47 8.33 1p7tB1 MET 415 HA -0.05 0.21 0.76 -0.75 4.52 4.69 1p7tB1 MET 415 HB2 -0.07 -0.05 -0.05 -0.04 2.15 1.95 1p7tB1 MET 415 HB3 -0.07 -0.03 0.10 -0.04 2.03 2.00 1p7tB1 MET 415 HG2 -0.07 0.07 -0.14 -0.04 2.63 2.46 1p7tB1 MET 415 HG3 -0.07 -0.01 -0.15 -0.04 2.56 2.29 1p7tB1 MET 415 HE3 -0.09 -0.05 -0.09 -0.04 2.10 1.83 1p7tB1 ALA 416 H -0.05 0.12 0.14 -0.55 8.40 8.06 1p7tB1 ALA 416 HA -0.03 0.12 0.53 -0.75 4.34 4.21 1p7tB1 ALA 416 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1p7tB1 PRO 417 HA -0.02 -0.02 0.47 -0.51 4.44 4.36 1p7tB1 PRO 417 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.27 1p7tB1 PRO 417 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1p7tB1 PRO 417 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1p7tB1 PRO 417 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1p7tB1 PRO 417 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1p7tB1 PRO 417 HD3 -0.02 0.18 0.21 -0.04 3.65 3.98 1p7tB1 ASN 418 H -0.01 0.08 0.20 -0.55 8.53 8.26 1p7tB1 ASN 418 HA 0.01 0.03 0.27 -0.75 4.76 4.31 1p7tB1 ASN 418 HB2 -0.02 0.30 0.06 -0.04 2.88 3.18 1p7tB1 ASN 418 HB3 -0.01 0.14 0.21 -0.04 2.79 3.08 1p7tB1 ASN 418 HD21 -0.00 -0.08 -0.10 -0.04 7.03 6.80 1p7tB1 ASN 418 HD22 -0.01 0.09 -0.17 -0.04 7.74 7.61 1p7tB1 THR 419 H -0.05 0.41 -0.18 -0.55 8.28 7.91 1p7tB1 THR 419 HA -0.10 0.20 0.39 -0.75 4.39 4.13 1p7tB1 THR 419 HB -0.09 -0.10 0.05 -0.04 4.32 4.14 1p7tB1 THR 419 HG23 -0.12 0.05 -0.09 -0.04 1.22 1.02 1p7tB1 LEU 420 H -0.09 -0.01 -0.30 -0.55 8.37 7.43 1p7tB1 LEU 420 HA -0.23 0.03 0.64 -0.75 4.35 4.04 1p7tB1 LEU 420 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.60 1p7tB1 LEU 420 HB3 -0.61 0.00 -0.07 -0.04 1.64 0.92 1p7tB1 LEU 420 HG -0.17 -0.02 -0.00 -0.04 1.64 1.41 1p7tB1 LEU 420 HD13 -0.36 0.02 0.01 -0.04 0.93 0.55 1p7tB1 LEU 420 HD23 -0.26 -0.00 -0.09 -0.04 0.89 0.50 1p7tB1 LYS 421 H -0.29 0.80 0.49 -0.55 8.42 8.86 1p7tB1 LYS 421 HA -0.00 0.26 0.65 -0.75 4.32 4.47 1p7tB1 LYS 421 HB2 -0.45 -0.12 0.11 -0.04 1.87 1.37 1p7tB1 LYS 421 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 1p7tB1 LYS 421 HG2 -0.35 0.12 0.04 -0.04 1.46 1.23 1p7tB1 LYS 421 HG3 -0.41 -0.11 -0.07 -0.04 1.46 0.83 1p7tB1 LYS 421 HD2 -0.03 -0.03 -0.19 -0.04 1.69 1.40 1p7tB1 LYS 421 HD3 -0.06 0.03 -0.14 -0.04 1.68 1.47 1p7tB1 LYS 421 HE2 -0.04 -0.08 -0.12 -0.04 2.99 2.70 1p7tB1 LYS 421 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.93 1p7tB1 MET 422 H 0.05 0.73 0.35 -0.55 8.47 9.06 1p7tB1 MET 422 HA 0.22 0.40 1.07 -0.75 4.52 5.46 1p7tB1 MET 422 HB2 -0.05 0.07 -0.02 -0.04 2.15 2.11 1p7tB1 MET 422 HB3 -0.05 -0.07 0.03 -0.04 2.03 1.90 1p7tB1 MET 422 HG2 -0.04 -0.07 -0.43 -0.04 2.63 2.06 1p7tB1 MET 422 HG3 -0.01 0.04 -0.08 -0.04 2.56 2.47 1p7tB1 MET 422 HE3 -1.07 0.01 -0.22 -0.04 2.10 0.78 1p7tB1 GLY 423 H -0.02 0.89 0.27 -0.55 8.43 9.03 1p7tB1 GLY 423 HA2 -1.05 0.13 0.75 -0.51 4.01 3.33 1p7tB1 GLY 423 HA3 -1.23 -0.06 0.16 -0.51 4.01 2.38 1p7tB1 ILE 424 H -0.10 0.85 0.25 -0.55 8.25 8.70 1p7tB1 ILE 424 HA 0.04 0.13 0.81 -0.75 4.18 4.42 1p7tB1 ILE 424 HB 0.07 0.09 0.24 -0.04 1.89 2.25 1p7tB1 ILE 424 HG12 -0.03 -0.02 -0.09 -0.04 1.49 1.31 1p7tB1 ILE 424 HG13 -0.03 0.05 -0.15 -0.04 1.21 1.03 1p7tB1 ILE 424 HG23 0.05 -0.04 -0.27 -0.04 0.93 0.63 1p7tB1 ILE 424 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 1p7tB1 MET 425 H 0.13 0.47 0.15 -0.55 8.47 8.67 1p7tB1 MET 425 HA 0.16 0.10 0.57 -0.75 4.52 4.60 1p7tB1 MET 425 HB2 0.09 -0.14 0.12 -0.04 2.15 2.18 1p7tB1 MET 425 HB3 0.07 -0.06 -0.08 -0.04 2.03 1.92 1p7tB1 MET 425 HG2 0.23 0.13 -0.30 -0.04 2.63 2.65 1p7tB1 MET 425 HG3 0.19 -0.13 -0.10 -0.04 2.56 2.48 1p7tB1 MET 425 HE3 -0.29 -0.01 -0.17 -0.04 2.10 1.58 1p7tB1 ASP 426 H 0.07 0.73 0.24 -0.55 8.40 8.89 1p7tB1 ASP 426 HA 0.07 0.10 0.66 -0.75 4.63 4.71 1p7tB1 ASP 426 HB2 0.06 0.07 -0.02 -0.04 2.71 2.78 1p7tB1 ASP 426 HB3 0.05 0.04 0.02 -0.04 2.70 2.77 1p7tB1 GLU 427 H 0.03 0.25 -0.05 -0.55 8.60 8.28 1p7tB1 GLU 427 HA 0.09 0.23 0.68 -0.75 4.29 4.55 1p7tB1 GLU 427 HB2 0.02 0.05 0.24 -0.04 2.09 2.36 1p7tB1 GLU 427 HB3 0.05 -0.10 -0.22 -0.04 1.99 1.69 1p7tB1 GLU 427 HG2 0.03 0.06 -0.10 -0.04 2.34 2.29 1p7tB1 GLU 427 HG3 0.02 0.07 -0.07 -0.04 2.34 2.32 1p7tB1 GLU 428 H -0.03 0.26 0.06 -0.55 8.60 8.34 1p7tB1 GLU 428 HA -0.18 0.19 0.67 -0.75 4.29 4.22 1p7tB1 GLU 428 HB2 -0.37 0.08 0.02 -0.04 2.09 1.79 1p7tB1 GLU 428 HB3 -0.83 0.02 -0.00 -0.04 1.99 1.13 1p7tB1 GLU 428 HG2 -0.14 -0.26 -0.67 -0.04 2.34 1.24 1p7tB1 GLU 428 HG3 -0.42 0.13 -0.53 -0.04 2.34 1.48 1p7tB1 ARG 429 H -0.12 0.27 0.09 -0.55 8.46 8.15 1p7tB1 ARG 429 HA -0.05 0.08 0.38 -0.75 4.34 3.99 1p7tB1 ARG 429 HB2 -0.13 0.06 0.01 -0.04 1.90 1.80 1p7tB1 ARG 429 HB3 0.02 0.02 0.05 -0.04 1.80 1.85 1p7tB1 ARG 429 HG2 0.14 0.02 -0.24 -0.04 1.67 1.55 1p7tB1 ARG 429 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.62 1p7tB1 ARG 429 HD2 -0.13 -0.02 -0.04 -0.04 3.22 2.99 1p7tB1 ARG 429 HD3 0.11 0.02 -0.07 -0.04 3.22 3.23 1p7tB1 ARG 430 H -0.11 0.07 -0.19 -0.55 8.46 7.67 1p7tB1 ARG 430 HA -0.44 0.21 0.32 -0.75 4.34 3.68 1p7tB1 ARG 430 HB2 -0.29 0.03 0.01 -0.04 1.90 1.62 1p7tB1 ARG 430 HB3 -0.08 -0.14 -0.15 -0.04 1.80 1.39 1p7tB1 ARG 430 HG2 -0.25 -0.08 -0.03 -0.04 1.67 1.27 1p7tB1 ARG 430 HG3 -0.78 0.15 0.09 -0.04 1.67 1.08 1p7tB1 ARG 430 HD2 -0.19 0.07 0.01 -0.04 3.22 3.06 1p7tB1 ARG 430 HD3 -0.50 0.03 0.02 -0.04 3.22 2.72 1p7tB1 THR 431 H -0.11 0.14 -0.39 -0.55 8.28 7.37 1p7tB1 THR 431 HA -0.04 0.10 0.56 -0.75 4.39 4.25 1p7tB1 THR 431 HB -0.04 -0.05 0.20 -0.04 4.32 4.38 1p7tB1 THR 431 HG23 0.02 0.04 -0.11 -0.04 1.22 1.13 1p7tB1 SER 432 H 0.03 0.42 0.02 -0.55 8.46 8.38 1p7tB1 SER 432 HA 0.11 -0.00 0.30 -0.75 4.49 4.14 1p7tB1 SER 432 HB2 0.13 0.11 0.06 -0.04 3.95 4.21 1p7tB1 SER 432 HB3 0.29 0.04 -0.01 -0.04 3.93 4.20 1p7tB1 LEU 433 H 0.00 0.53 -0.26 -0.55 8.37 8.10 1p7tB1 LEU 433 HA 0.05 0.05 0.29 -0.75 4.35 3.98 1p7tB1 LEU 433 HB2 -0.06 0.06 -0.03 -0.04 1.64 1.57 1p7tB1 LEU 433 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.60 1p7tB1 LEU 433 HG 0.05 0.03 0.00 -0.04 1.64 1.69 1p7tB1 LEU 433 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.88 1p7tB1 LEU 433 HD23 0.08 0.00 -0.08 -0.04 0.89 0.84 1p7tB1 ASN 434 H -0.03 0.41 -0.57 -0.55 8.53 7.79 1p7tB1 ASN 434 HA -0.07 0.14 0.73 -0.75 4.76 4.81 1p7tB1 ASN 434 HB2 -0.06 0.08 0.15 -0.04 2.88 3.00 1p7tB1 ASN 434 HB3 -0.06 -0.11 0.18 -0.04 2.79 2.77 1p7tB1 ASN 434 HD21 -0.18 0.48 0.20 -0.04 7.03 7.49 1p7tB1 ASN 434 HD22 -0.15 0.44 0.17 -0.04 7.74 8.15 1p7tB1 LEU 435 H -0.01 0.40 -0.12 -0.55 8.37 8.09 1p7tB1 LEU 435 HA 0.00 0.00 0.28 -0.75 4.35 3.89 1p7tB1 LEU 435 HB2 0.04 0.13 0.12 -0.04 1.64 1.89 1p7tB1 LEU 435 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 1p7tB1 LEU 435 HG 0.03 -0.00 -0.22 -0.04 1.64 1.41 1p7tB1 LEU 435 HD13 0.04 -0.04 -0.07 -0.04 0.93 0.82 1p7tB1 LEU 435 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 1p7tB1 ARG 436 H -0.10 0.17 -0.12 -0.55 8.46 7.85 1p7tB1 ARG 436 HA -0.01 0.10 0.34 -0.75 4.34 4.01 1p7tB1 ARG 436 HB2 -0.28 -0.02 0.04 -0.04 1.90 1.60 1p7tB1 ARG 436 HB3 -0.14 0.07 -0.08 -0.04 1.80 1.61 1p7tB1 ARG 436 HG2 -0.16 0.09 0.01 -0.04 1.67 1.56 1p7tB1 ARG 436 HG3 -0.25 -0.09 0.04 -0.04 1.67 1.33 1p7tB1 ARG 436 HD2 -1.63 0.12 -0.08 -0.04 3.22 1.60 1p7tB1 ARG 436 HD3 -1.55 0.02 -0.03 -0.04 3.22 1.62 1p7tB1 SER 437 H -0.07 0.12 -0.24 -0.55 8.46 7.72 1p7tB1 SER 437 HA -0.02 0.07 0.38 -0.75 4.49 4.18 1p7tB1 SER 437 HB2 -0.02 -0.04 0.05 -0.04 3.95 3.90 1p7tB1 SER 437 HB3 -0.04 0.08 0.12 -0.04 3.93 4.04 1p7tB1 CYS 438 H -0.02 0.40 -0.33 -0.55 8.50 8.01 1p7tB1 CYS 438 HA -0.00 -0.08 0.42 -0.75 4.58 4.17 1p7tB1 CYS 438 HB2 0.01 0.16 0.14 -0.04 2.97 3.24 1p7tB1 CYS 438 HB3 0.01 -0.06 -0.12 -0.04 2.97 2.76 1p7tB1 ILE 439 H 0.01 0.77 0.01 -0.55 8.25 8.50 1p7tB1 ILE 439 HA 0.02 -0.02 0.26 -0.75 4.18 3.69 1p7tB1 ILE 439 HB 0.05 0.11 0.08 -0.04 1.89 2.09 1p7tB1 ILE 439 HG12 0.05 -0.05 -0.08 -0.04 1.49 1.37 1p7tB1 ILE 439 HG13 0.04 0.07 -0.02 -0.04 1.21 1.26 1p7tB1 ILE 439 HG23 0.06 -0.00 -0.23 -0.04 0.93 0.72 1p7tB1 ILE 439 HD13 0.07 -0.02 -0.25 -0.04 0.88 0.64 1p7tB1 ALA 440 H 0.02 0.53 -0.30 -0.55 8.40 8.10 1p7tB1 ALA 440 HA 0.03 0.03 0.40 -0.75 4.34 4.05 1p7tB1 ALA 440 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1p7tB1 GLN 441 H 0.00 0.46 -0.50 -0.55 8.47 7.88 1p7tB1 GLN 441 HA -0.00 0.01 0.34 -0.75 4.36 3.95 1p7tB1 GLN 441 HB2 -0.00 0.31 0.10 -0.04 2.15 2.52 1p7tB1 GLN 441 HB3 -0.01 -0.11 -0.22 -0.04 2.02 1.64 1p7tB1 GLN 441 HG2 0.00 0.02 0.10 -0.04 2.40 2.48 1p7tB1 GLN 441 HG3 0.01 0.08 0.11 -0.04 2.39 2.55 1p7tB1 GLN 441 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.84 1p7tB1 GLN 441 HE22 -0.00 0.26 0.02 -0.04 7.69 7.94 1p7tB1 ALA 442 H -0.01 0.56 -0.53 -0.55 8.40 7.87 1p7tB1 ALA 442 HA -0.04 0.15 0.80 -0.75 4.34 4.49 1p7tB1 ALA 442 HB3 -0.07 0.01 -0.08 -0.04 1.41 1.22 1p7tB1 ARG 443 H -0.00 0.43 -0.11 -0.55 8.46 8.23 1p7tB1 ARG 443 HA 0.02 0.06 0.34 -0.75 4.34 4.01 1p7tB1 ARG 443 HB2 0.00 -0.02 0.15 -0.04 1.90 1.99 1p7tB1 ARG 443 HB3 0.01 0.03 -0.09 -0.04 1.80 1.71 1p7tB1 ARG 443 HG2 0.03 0.01 0.06 -0.04 1.67 1.72 1p7tB1 ARG 443 HG3 0.02 0.18 0.27 -0.04 1.67 2.09 1p7tB1 ARG 443 HD2 0.02 -0.10 0.10 -0.04 3.22 3.20 1p7tB1 ARG 443 HD3 0.01 -0.04 0.07 -0.04 3.22 3.22 1p7tB1 ASN 444 H -0.00 0.05 -0.31 -0.55 8.53 7.73 1p7tB1 ASN 444 HA 0.01 0.43 1.08 -0.75 4.76 5.53 1p7tB1 ASN 444 HB2 -0.00 -0.07 -0.00 -0.04 2.88 2.76 1p7tB1 ASN 444 HB3 0.00 0.08 0.24 -0.04 2.79 3.07 1p7tB1 ASN 444 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.90 1p7tB1 ASN 444 HD22 0.00 0.27 0.10 -0.04 7.74 8.07 1p7tB1 ARG 445 H 0.00 0.49 -0.09 -0.55 8.46 8.30 1p7tB1 ARG 445 HA 0.01 0.26 0.71 -0.75 4.34 4.57 1p7tB1 ARG 445 HB2 0.05 0.17 0.19 -0.04 1.90 2.28 1p7tB1 ARG 445 HB3 0.02 -0.03 -0.24 -0.04 1.80 1.51 1p7tB1 ARG 445 HG2 -0.03 -0.08 0.01 -0.04 1.67 1.53 1p7tB1 ARG 445 HG3 -0.02 -0.06 -0.03 -0.04 1.67 1.51 1p7tB1 ARG 445 HD2 -0.22 -0.09 0.00 -0.04 3.22 2.87 1p7tB1 ARG 445 HD3 0.29 0.26 0.07 -0.04 3.22 3.80 1p7tB1 VAL 446 H 0.02 0.16 0.01 -0.55 8.24 7.87 1p7tB1 VAL 446 HA 0.01 0.06 0.77 -0.75 4.13 4.22 1p7tB1 VAL 446 HB 0.02 0.05 0.03 -0.04 2.12 2.18 1p7tB1 VAL 446 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 1p7tB1 VAL 446 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.85 1p7tB1 ALA 447 H 0.00 0.46 0.36 -0.55 8.40 8.67 1p7tB1 ALA 447 HA 0.16 0.26 0.80 -0.75 4.34 4.80 1p7tB1 ALA 447 HB3 0.19 -0.03 -0.18 -0.04 1.41 1.35 1p7tB1 PHE 448 H -0.02 0.27 0.32 -0.55 8.34 8.35 1p7tB1 PHE 448 HA 0.11 0.25 0.38 -0.75 4.62 4.60 1p7tB1 PHE 448 HB2 0.10 0.13 0.07 -0.04 3.15 3.41 1p7tB1 PHE 448 HB3 0.17 0.14 0.10 -0.04 3.06 3.42 1p7tB1 PHE 448 HD2 0.19 0.10 -0.74 -0.04 7.28 6.79 1p7tB1 PHE 448 HE2 -0.05 -0.01 -0.46 -0.04 7.38 6.82 1p7tB1 PHE 448 HZ 0.30 -0.06 -0.28 -0.04 7.32 7.24 1p7tB1 ILE 449 H 0.33 0.62 0.35 -0.55 8.25 9.00 1p7tB1 ILE 449 HA 0.29 0.33 0.82 -0.75 4.18 4.87 1p7tB1 ILE 449 HB 0.09 -0.06 0.06 -0.04 1.89 1.94 1p7tB1 ILE 449 HG12 0.11 0.09 0.14 -0.04 1.49 1.80 1p7tB1 ILE 449 HG13 0.05 -0.07 -0.07 -0.04 1.21 1.08 1p7tB1 ILE 449 HG23 0.10 0.01 -0.15 -0.04 0.93 0.85 1p7tB1 ILE 449 HD13 0.05 0.01 -0.03 -0.04 0.88 0.87 1p7tB1 ASN 450 H 0.13 0.32 0.21 -0.55 8.53 8.64 1p7tB1 ASN 450 HA -0.16 0.40 0.57 -0.75 4.76 4.82 1p7tB1 ASN 450 HB2 -0.47 0.09 -0.40 -0.04 2.88 2.06 1p7tB1 ASN 450 HB3 -0.17 -0.12 -0.21 -0.04 2.79 2.24 1p7tB1 ASN 450 HD21 -0.90 0.32 -0.34 -0.04 7.03 6.07 1p7tB1 ASN 450 HD22 -0.55 0.02 -0.24 -0.04 7.74 6.93 1p7tB1 THR 451 H -0.20 0.53 0.11 -0.55 8.28 8.17 1p7tB1 THR 451 HA 0.02 0.28 0.81 -0.75 4.39 4.75 1p7tB1 THR 451 HB -0.09 -0.07 0.03 -0.04 4.32 4.16 1p7tB1 THR 451 HG23 -0.57 0.04 -0.02 -0.04 1.22 0.63 1p7tB1 GLY 452 H 0.07 0.42 -0.01 -0.55 8.43 8.37 1p7tB1 GLY 452 HA2 -0.10 0.06 0.54 -0.51 4.01 4.00 1p7tB1 GLY 452 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.74 1p7tB1 PHE 453 H 0.49 0.40 0.04 -0.55 8.34 8.71 1p7tB1 PHE 453 HA 0.09 0.11 0.24 -0.75 4.62 4.30 1p7tB1 PHE 453 HB2 0.12 0.08 0.04 -0.04 3.15 3.35 1p7tB1 PHE 453 HB3 0.18 0.10 0.04 -0.04 3.06 3.35 1p7tB1 PHE 453 HD2 -0.03 0.04 0.03 -0.04 7.28 7.27 1p7tB1 PHE 453 HE2 -0.04 -0.04 0.01 -0.04 7.38 7.27 1p7tB1 PHE 453 HZ -0.09 0.09 0.01 -0.04 7.32 7.29 1p7tB1 LEU 454 H -0.67 0.02 -0.30 -0.55 8.37 6.87 1p7tB1 LEU 454 HA -0.39 0.18 0.52 -0.75 4.35 3.91 1p7tB1 LEU 454 HB2 -0.32 -0.11 0.06 -0.04 1.64 1.22 1p7tB1 LEU 454 HB3 -0.27 0.00 -0.15 -0.04 1.64 1.17 1p7tB1 LEU 454 HG -1.72 -0.05 -0.02 -0.04 1.64 -0.19 1p7tB1 LEU 454 HD13 -0.23 0.01 -0.04 -0.04 0.93 0.64 1p7tB1 LEU 454 HD23 -0.40 0.04 -0.05 -0.04 0.89 0.44 1p7tB1 ASP 455 H -0.12 0.06 -0.03 -0.55 8.40 7.76 1p7tB1 ASP 455 HA -0.04 0.06 0.40 -0.75 4.63 4.30 1p7tB1 ASP 455 HB2 0.00 -0.04 0.20 -0.04 2.71 2.83 1p7tB1 ASP 455 HB3 0.02 0.24 0.05 -0.04 2.70 2.97 1p7tB1 ARG 456 H -0.05 0.42 -0.20 -0.55 8.46 8.08 1p7tB1 ARG 456 HA -0.12 0.06 0.12 -0.75 4.34 3.65 1p7tB1 ARG 456 HB2 -0.10 0.02 -0.07 -0.04 1.90 1.70 1p7tB1 ARG 456 HB3 -0.12 0.05 -0.03 -0.04 1.80 1.66 1p7tB1 ARG 456 HG2 -1.64 0.03 -0.19 -0.04 1.67 -0.17 1p7tB1 ARG 456 HG3 -0.20 0.05 -0.27 -0.04 1.67 1.21 1p7tB1 ARG 456 HD2 -0.21 -0.06 -0.24 -0.04 3.22 2.67 1p7tB1 ARG 456 HD3 -0.13 -0.18 -0.57 -0.04 3.22 2.30 1p7tB1 THR 457 H 0.01 0.34 -0.33 -0.55 8.28 7.75 1p7tB1 THR 457 HA 0.12 0.03 0.43 -0.75 4.39 4.23 1p7tB1 THR 457 HB 0.03 0.03 0.17 -0.04 4.32 4.50 1p7tB1 THR 457 HG23 0.18 -0.01 -0.01 -0.04 1.22 1.33 1p7tB1 GLY 458 H -0.05 0.46 -0.06 -0.55 8.43 8.23 1p7tB1 GLY 458 HA2 -0.05 0.03 0.35 -0.51 4.01 3.83 1p7tB1 GLY 458 HA3 -0.06 0.01 0.25 -0.51 4.01 3.69 1p7tB1 ASP 459 H -0.10 0.58 -0.10 -0.55 8.40 8.24 1p7tB1 ASP 459 HA -0.08 0.14 0.43 -0.75 4.63 4.36 1p7tB1 ASP 459 HB2 -0.10 0.11 0.18 -0.04 2.71 2.85 1p7tB1 ASP 459 HB3 -0.14 0.03 0.11 -0.04 2.70 2.66 1p7tB1 GLU 460 H -0.23 0.49 -0.21 -0.55 8.60 8.10 1p7tB1 GLU 460 HA -0.33 -0.02 0.41 -0.75 4.29 3.60 1p7tB1 GLU 460 HB2 -0.89 0.06 0.14 -0.04 2.09 1.35 1p7tB1 GLU 460 HB3 -0.41 0.12 0.20 -0.04 1.99 1.85 1p7tB1 GLU 460 HG2 -1.70 -0.04 0.00 -0.04 2.34 0.56 1p7tB1 GLU 460 HG3 -0.56 0.01 -0.15 -0.04 2.34 1.61 1p7tB1 MET 461 H -0.12 0.45 -0.15 -0.55 8.47 8.11 1p7tB1 MET 461 HA -0.10 0.05 0.33 -0.75 4.52 4.04 1p7tB1 MET 461 HB2 -0.03 0.08 0.11 -0.04 2.15 2.26 1p7tB1 MET 461 HB3 -0.04 -0.00 -0.07 -0.04 2.03 1.88 1p7tB1 MET 461 HG2 -0.02 -0.02 -0.02 -0.04 2.63 2.53 1p7tB1 MET 461 HG3 -0.03 0.17 0.10 -0.04 2.56 2.76 1p7tB1 MET 461 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 1p7tB1 HIS 462 H 0.02 0.57 -0.08 -0.55 8.41 8.38 1p7tB1 HIS 462 HA -0.05 0.06 0.43 -0.75 4.63 4.31 1p7tB1 HIS 462 HB2 -0.10 0.11 -0.09 -0.04 3.26 3.14 1p7tB1 HIS 462 HB3 -0.08 -0.03 -0.05 -0.04 3.20 2.99 1p7tB1 HIS 462 HD2 -0.04 -0.07 -0.05 -0.04 6.97 6.77 1p7tB1 HIS 462 HE1 -0.02 0.18 0.05 -0.04 7.75 7.91 1p7tB1 SER 463 H -0.02 0.57 -0.27 -0.55 8.46 8.20 1p7tB1 SER 463 HA 0.01 -0.03 0.41 -0.75 4.49 4.12 1p7tB1 SER 463 HB2 -0.09 0.20 0.23 -0.04 3.95 4.25 1p7tB1 SER 463 HB3 -0.01 -0.07 -0.04 -0.04 3.93 3.78 1p7tB1 VAL 464 H -0.16 0.62 -0.10 -0.55 8.24 8.06 1p7tB1 VAL 464 HA -0.39 0.21 0.91 -0.75 4.13 4.11 1p7tB1 VAL 464 HB -0.47 -0.04 0.12 -0.04 2.12 1.68 1p7tB1 VAL 464 HG13 -0.25 -0.00 -0.10 -0.04 0.97 0.58 1p7tB1 VAL 464 HG23 -0.19 0.12 -0.06 -0.04 0.95 0.77 1p7tB1 MET 465 H -0.16 0.38 -0.72 -0.55 8.47 7.42 1p7tB1 MET 465 HA -0.03 0.01 0.34 -0.75 4.52 4.08 1p7tB1 MET 465 HB2 -0.28 0.05 0.24 -0.04 2.15 2.12 1p7tB1 MET 465 HB3 -0.18 -0.02 0.11 -0.04 2.03 1.90 1p7tB1 MET 465 HG2 -0.16 -0.02 0.00 -0.04 2.63 2.41 1p7tB1 MET 465 HG3 -0.03 0.00 -0.25 -0.04 2.56 2.24 1p7tB1 MET 465 HE3 -0.02 0.03 -0.07 -0.04 2.10 2.00 1p7tB1 GLU 466 H 0.00 0.12 -0.26 -0.55 8.60 7.92 1p7tB1 GLU 466 HA 0.22 0.10 0.47 -0.75 4.29 4.32 1p7tB1 GLU 466 HB2 0.13 0.01 0.09 -0.04 2.09 2.27 1p7tB1 GLU 466 HB3 0.10 0.02 0.05 -0.04 1.99 2.12 1p7tB1 GLU 466 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 1p7tB1 GLU 466 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 1p7tB1 ALA 467 H -0.06 0.49 -0.30 -0.55 8.40 7.98 1p7tB1 ALA 467 HA 0.06 0.20 0.40 -0.75 4.34 4.25 1p7tB1 ALA 467 HB3 -0.10 -0.02 0.01 -0.04 1.41 1.27 1p7tB1 GLY 468 H -0.33 0.38 -0.05 -0.55 8.43 7.89 1p7tB1 GLY 468 HA2 -1.27 0.06 0.24 -0.51 4.01 2.54 1p7tB1 GLY 468 HA3 -0.33 0.06 0.49 -0.51 4.01 3.71 1p7tB1 PRO 469 HA 0.22 0.05 0.49 -0.51 4.44 4.68 1p7tB1 PRO 469 HB2 0.31 0.03 -0.09 -0.04 2.28 2.49 1p7tB1 PRO 469 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1p7tB1 PRO 469 HG2 0.06 -0.03 0.11 -0.04 2.03 2.14 1p7tB1 PRO 469 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1p7tB1 PRO 469 HD2 -0.14 0.15 0.21 -0.04 3.68 3.85 1p7tB1 PRO 469 HD3 -0.16 0.20 0.24 -0.04 3.65 3.89 1p7tB1 MET 470 H 0.26 0.10 0.14 -0.55 8.47 8.43 1p7tB1 MET 470 HA 0.17 0.17 0.47 -0.75 4.52 4.57 1p7tB1 MET 470 HB2 -0.16 -0.09 0.02 -0.04 2.15 1.88 1p7tB1 MET 470 HB3 0.13 0.04 0.03 -0.04 2.03 2.20 1p7tB1 MET 470 HG2 0.02 0.04 0.07 -0.04 2.63 2.72 1p7tB1 MET 470 HG3 -0.06 -0.07 -0.01 -0.04 2.56 2.38 1p7tB1 MET 470 HE3 -0.03 0.01 -0.35 -0.04 2.10 1.69 1p7tB1 LEU 471 H 0.26 0.62 0.14 -0.55 8.37 8.84 1p7tB1 LEU 471 HA 0.57 -0.02 0.37 -0.75 4.35 4.52 1p7tB1 LEU 471 HB2 0.23 0.02 -0.17 -0.04 1.64 1.68 1p7tB1 LEU 471 HB3 0.25 -0.11 -0.06 -0.04 1.64 1.68 1p7tB1 LEU 471 HG 0.22 0.18 -0.45 -0.04 1.64 1.55 1p7tB1 LEU 471 HD13 0.18 0.01 -0.14 -0.04 0.93 0.94 1p7tB1 LEU 471 HD23 0.21 -0.03 -0.01 -0.04 0.89 1.02 1p7tB1 ARG 472 H 0.40 0.06 0.09 -0.55 8.46 8.46 1p7tB1 ARG 472 HA -0.19 0.11 0.41 -0.75 4.34 3.91 1p7tB1 ARG 472 HB2 0.11 0.01 0.10 -0.04 1.90 2.08 1p7tB1 ARG 472 HB3 -0.10 -0.09 0.02 -0.04 1.80 1.59 1p7tB1 ARG 472 HG2 -0.29 0.05 0.04 -0.04 1.67 1.43 1p7tB1 ARG 472 HG3 -0.04 0.04 0.05 -0.04 1.67 1.68 1p7tB1 ARG 472 HD2 -0.16 -0.00 -0.03 -0.04 3.22 2.99 1p7tB1 ARG 472 HD3 0.09 -0.00 0.00 -0.04 3.22 3.27 1p7tB1 LYS 473 H -0.72 0.18 0.16 -0.55 8.42 7.48 1p7tB1 LYS 473 HA -0.16 0.15 0.37 -0.75 4.32 3.92 1p7tB1 LYS 473 HB2 -0.88 0.07 0.15 -0.04 1.87 1.17 1p7tB1 LYS 473 HB3 -0.36 -0.07 0.10 -0.04 1.79 1.42 1p7tB1 LYS 473 HG2 -0.16 -0.02 -0.14 -0.04 1.46 1.10 1p7tB1 LYS 473 HG3 -0.19 0.05 0.01 -0.04 1.46 1.29 1p7tB1 LYS 473 HD2 -0.17 -0.02 -0.07 -0.04 1.69 1.39 1p7tB1 LYS 473 HD3 -0.34 0.03 -0.00 -0.04 1.68 1.33 1p7tB1 LYS 473 HE2 -0.19 -0.04 -0.04 -0.04 2.99 2.68 1p7tB1 LYS 473 HE3 -0.14 -0.00 -0.04 -0.04 2.99 2.76 1p7tB1 ASN 474 H -0.14 0.06 -0.30 -0.55 8.53 7.60 1p7tB1 ASN 474 HA -0.05 0.11 0.44 -0.75 4.76 4.51 1p7tB1 ASN 474 HB2 -0.04 -0.00 0.01 -0.04 2.88 2.81 1p7tB1 ASN 474 HB3 -0.04 0.05 0.09 -0.04 2.79 2.85 1p7tB1 ASN 474 HD21 -0.06 0.02 -0.02 -0.04 7.03 6.92 1p7tB1 ASN 474 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1p7tB1 GLN 475 H 0.01 0.59 -0.41 -0.55 8.47 8.11 1p7tB1 GLN 475 HA 0.02 0.14 0.71 -0.75 4.36 4.48 1p7tB1 GLN 475 HB2 0.12 0.11 0.01 -0.04 2.15 2.34 1p7tB1 GLN 475 HB3 0.09 0.02 0.07 -0.04 2.02 2.15 1p7tB1 GLN 475 HG2 0.07 0.05 -0.03 -0.04 2.40 2.45 1p7tB1 GLN 475 HG3 0.05 -0.11 -0.22 -0.04 2.39 2.06 1p7tB1 GLN 475 HE21 0.33 -0.03 0.03 -0.04 6.97 7.25 1p7tB1 GLN 475 HE22 0.19 0.08 0.01 -0.04 7.69 7.93 1p7tB1 MET 476 H 0.03 0.50 -0.23 -0.55 8.47 8.23 1p7tB1 MET 476 HA 0.12 0.07 0.34 -0.75 4.52 4.30 1p7tB1 MET 476 HB2 0.07 0.09 0.12 -0.04 2.15 2.39 1p7tB1 MET 476 HB3 0.18 -0.06 0.02 -0.04 2.03 2.14 1p7tB1 MET 476 HG2 0.11 0.06 -0.03 -0.04 2.63 2.73 1p7tB1 MET 476 HG3 0.14 -0.04 0.04 -0.04 2.56 2.65 1p7tB1 MET 476 HE3 0.18 0.02 -0.07 -0.04 2.10 2.19 1p7tB1 LYS 477 H -0.02 0.16 -0.43 -0.55 8.42 7.58 1p7tB1 LYS 477 HA -0.11 0.03 0.28 -0.75 4.32 3.76 1p7tB1 LYS 477 HB2 -0.07 0.02 0.01 -0.04 1.87 1.79 1p7tB1 LYS 477 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.71 1p7tB1 LYS 477 HG2 -0.02 0.05 -0.02 -0.04 1.46 1.42 1p7tB1 LYS 477 HG3 -0.04 0.03 -0.16 -0.04 1.46 1.25 1p7tB1 SER 478 H -0.04 0.27 -0.63 -0.55 8.46 7.51 1p7tB1 SER 478 HA -0.08 0.23 0.84 -0.75 4.49 4.72 1p7tB1 SER 478 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 1p7tB1 SER 478 HB3 -0.02 -0.02 0.14 -0.04 3.93 4.00 1p7tB1 THR 479 H -0.19 0.44 -0.25 -0.55 8.28 7.72 1p7tB1 THR 479 HA -0.02 0.24 0.77 -0.75 4.39 4.63 1p7tB1 THR 479 HB 0.07 -0.04 0.03 -0.04 4.32 4.34 1p7tB1 THR 479 HG23 0.17 0.03 -0.00 -0.04 1.22 1.38 1p7tB1 PRO 480 HA -0.03 0.06 0.31 -0.51 4.44 4.26 1p7tB1 PRO 480 HB2 0.11 0.16 0.00 -0.04 2.28 2.51 1p7tB1 PRO 480 HB3 0.05 0.01 0.11 -0.04 2.02 2.14 1p7tB1 PRO 480 HG2 0.11 0.12 0.11 -0.04 2.03 2.33 1p7tB1 PRO 480 HG3 0.06 0.03 0.11 -0.04 2.03 2.18 1p7tB1 PRO 480 HD2 0.09 0.10 0.24 -0.04 3.68 4.07 1p7tB1 PRO 480 HD3 0.02 0.21 0.24 -0.04 3.65 4.09 1p7tB1 TRP 481 H 0.10 0.16 -0.21 -0.55 7.97 7.47 1p7tB1 TRP 481 HA 0.06 0.11 0.04 -0.75 4.62 4.07 1p7tB1 TRP 481 HB2 0.05 0.01 0.08 -0.04 3.23 3.34 1p7tB1 TRP 481 HB3 0.05 0.38 0.11 -0.04 3.23 3.73 1p7tB1 TRP 481 HD1 0.03 0.10 0.03 -0.04 7.22 7.34 1p7tB1 TRP 481 HE1 0.02 -0.02 0.03 -0.04 10.20 10.20 1p7tB1 TRP 481 HE3 -0.00 -0.02 -0.33 -0.04 7.59 7.20 1p7tB1 TRP 481 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 1p7tB1 TRP 481 HZ3 -0.50 -0.08 -0.17 -0.04 7.13 6.34 1p7tB1 TRP 481 HH2 -0.15 -0.06 -0.22 -0.04 7.19 6.72 1p7tB1 ILE 482 H -1.38 0.18 -0.26 -0.55 8.25 6.24 1p7tB1 ILE 482 HA -1.03 -0.01 0.18 -0.75 4.18 2.57 1p7tB1 ILE 482 HB -1.91 0.02 0.07 -0.04 1.89 0.04 1p7tB1 ILE 482 HG12 -0.22 -0.03 -0.05 -0.04 1.49 1.14 1p7tB1 ILE 482 HG13 -0.64 -0.06 -0.00 -0.04 1.21 0.46 1p7tB1 ILE 482 HG23 -0.41 0.05 -0.06 -0.04 0.93 0.48 1p7tB1 ILE 482 HD13 -0.14 -0.01 -0.09 -0.04 0.88 0.59 1p7tB1 LYS 483 H -0.30 0.43 -0.24 -0.55 8.42 7.75 1p7tB1 LYS 483 HA -0.12 0.01 0.48 -0.75 4.32 3.93 1p7tB1 LYS 483 HB2 -0.13 0.09 0.02 -0.04 1.87 1.81 1p7tB1 LYS 483 HB3 -0.09 0.07 0.07 -0.04 1.79 1.80 1p7tB1 LYS 483 HG2 -0.06 -0.02 -0.19 -0.04 1.46 1.16 1p7tB1 LYS 483 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.32 1p7tB1 LYS 483 HD2 -0.06 0.01 -0.06 -0.04 1.69 1.54 1p7tB1 LYS 483 HD3 -0.05 0.01 -0.07 -0.04 1.68 1.53 1p7tB1 LYS 483 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1p7tB1 LYS 483 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.85 1p7tB1 ALA 484 H 0.00 0.67 -0.18 -0.55 8.40 8.35 1p7tB1 ALA 484 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 1p7tB1 ALA 484 HB3 0.11 0.04 0.07 -0.04 1.41 1.60 1p7tB1 TYR 485 H 0.20 0.54 -0.28 -0.55 8.29 8.20 1p7tB1 TYR 485 HA 0.11 -0.00 0.39 -0.75 4.56 4.30 1p7tB1 TYR 485 HB2 0.35 -0.01 0.00 -0.04 3.06 3.36 1p7tB1 TYR 485 HB3 0.08 0.13 0.15 -0.04 2.98 3.30 1p7tB1 TYR 485 HD2 0.06 0.06 -0.04 -0.04 7.15 7.20 1p7tB1 TYR 485 HE2 0.10 -0.05 -0.14 -0.04 6.85 6.73 1p7tB1 GLU 486 H -0.04 0.54 -0.13 -0.55 8.60 8.42 1p7tB1 GLU 486 HA -0.42 -0.06 0.35 -0.75 4.29 3.41 1p7tB1 GLU 486 HB2 -0.13 0.17 0.19 -0.04 2.09 2.28 1p7tB1 GLU 486 HB3 -0.17 -0.00 0.04 -0.04 1.99 1.82 1p7tB1 GLU 486 HG2 -0.05 0.09 0.08 -0.04 2.34 2.43 1p7tB1 GLU 486 HG3 -0.14 0.00 0.03 -0.04 2.34 2.19 1p7tB1 ARG 487 H -0.09 0.47 -0.15 -0.55 8.46 8.13 1p7tB1 ARG 487 HA -0.12 0.08 0.34 -0.75 4.34 3.89 1p7tB1 ARG 487 HB2 -0.08 0.05 0.12 -0.04 1.90 1.94 1p7tB1 ARG 487 HB3 -0.05 0.05 0.17 -0.04 1.80 1.93 1p7tB1 ARG 487 HG2 -0.07 -0.01 -0.02 -0.04 1.67 1.52 1p7tB1 ARG 487 HG3 -0.11 -0.04 -0.19 -0.04 1.67 1.28 1p7tB1 ARG 487 HD2 -0.13 -0.04 0.07 -0.04 3.22 3.08 1p7tB1 ARG 487 HD3 -0.10 0.03 0.02 -0.04 3.22 3.14 1p7tB1 ASN 488 H -0.03 0.69 -0.16 -0.55 8.53 8.48 1p7tB1 ASN 488 HA 0.00 -0.04 0.28 -0.75 4.76 4.25 1p7tB1 ASN 488 HB2 0.08 0.02 0.08 -0.04 2.88 3.02 1p7tB1 ASN 488 HB3 0.06 0.13 0.12 -0.04 2.79 3.06 1p7tB1 ASN 488 HD21 0.09 0.22 0.05 -0.04 7.03 7.34 1p7tB1 ASN 488 HD22 0.10 -0.05 -0.08 -0.04 7.74 7.67 1p7tB1 ASN 489 H -0.12 0.47 -0.52 -0.55 8.53 7.81 1p7tB1 ASN 489 HA -0.03 -0.04 0.44 -0.75 4.76 4.39 1p7tB1 ASN 489 HB2 -0.28 0.04 0.08 -0.04 2.88 2.68 1p7tB1 ASN 489 HB3 -0.21 0.21 0.12 -0.04 2.79 2.87 1p7tB1 ASN 489 HD21 -0.01 -0.10 -0.15 -0.04 7.03 6.73 1p7tB1 ASN 489 HD22 -0.05 -0.01 -0.06 -0.04 7.74 7.58 1p7tB1 VAL 490 H -0.12 0.50 -0.08 -0.55 8.24 7.99 1p7tB1 VAL 490 HA -0.08 0.00 0.39 -0.75 4.13 3.69 1p7tB1 VAL 490 HB -0.14 0.11 0.20 -0.04 2.12 2.25 1p7tB1 VAL 490 HG13 -0.15 0.04 -0.09 -0.04 0.97 0.73 1p7tB1 VAL 490 HG23 -0.11 0.05 -0.08 -0.04 0.95 0.77 1p7tB1 LEU 491 H -0.11 0.56 -0.15 -0.55 8.37 8.12 1p7tB1 LEU 491 HA -0.42 0.07 0.36 -0.75 4.35 3.60 1p7tB1 LEU 491 HB2 -0.22 0.01 0.03 -0.04 1.64 1.41 1p7tB1 LEU 491 HB3 -0.32 -0.03 -0.03 -0.04 1.64 1.23 1p7tB1 LEU 491 HG -0.23 0.17 -0.03 -0.04 1.64 1.51 1p7tB1 LEU 491 HD13 -0.29 -0.01 -0.05 -0.04 0.93 0.54 1p7tB1 LEU 491 HD23 -0.57 -0.01 -0.08 -0.04 0.89 0.19 1p7tB1 SER 492 H 0.12 0.64 -0.16 -0.55 8.46 8.51 1p7tB1 SER 492 HA 0.26 0.00 0.35 -0.75 4.49 4.35 1p7tB1 SER 492 HB2 0.08 0.11 0.13 -0.04 3.95 4.22 1p7tB1 SER 492 HB3 0.06 -0.11 -0.10 -0.04 3.93 3.74 1p7tB1 GLY 493 H 0.06 0.57 -0.22 -0.55 8.43 8.29 1p7tB1 GLY 493 HA2 0.09 -0.02 0.29 -0.51 4.01 3.86 1p7tB1 GLY 493 HA3 0.05 0.10 0.24 -0.51 4.01 3.88 1p7tB1 LEU 494 H 0.01 0.50 -0.25 -0.55 8.37 8.08 1p7tB1 LEU 494 HA 0.06 -0.07 0.45 -0.75 4.35 4.04 1p7tB1 LEU 494 HB2 -0.35 0.06 0.11 -0.04 1.64 1.43 1p7tB1 LEU 494 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.59 1p7tB1 LEU 494 HG -0.12 0.27 0.08 -0.04 1.64 1.82 1p7tB1 LEU 494 HD13 -0.32 -0.02 -0.07 -0.04 0.93 0.48 1p7tB1 LEU 494 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 1p7tB1 PHE 495 H 0.40 0.68 -0.08 -0.55 8.34 8.78 1p7tB1 PHE 495 HA 0.36 0.01 0.46 -0.75 4.62 4.70 1p7tB1 PHE 495 HB2 0.60 0.02 0.11 -0.04 3.15 3.84 1p7tB1 PHE 495 HB3 0.21 0.09 0.16 -0.04 3.06 3.49 1p7tB1 PHE 495 HD2 0.21 -0.01 -0.17 -0.04 7.28 7.27 1p7tB1 PHE 495 HE2 -0.03 -0.09 -0.22 -0.04 7.38 7.00 1p7tB1 PHE 495 HZ -0.07 0.10 -0.14 -0.04 7.32 7.17 1p7tB1 CYS 496 H 0.28 0.43 -0.35 -0.55 8.50 8.31 1p7tB1 CYS 496 HA 0.15 0.19 0.48 -0.75 4.58 4.64 1p7tB1 CYS 496 HB2 0.14 0.04 -0.02 -0.04 2.97 3.09 1p7tB1 CYS 496 HB3 0.11 -0.06 -0.07 -0.04 2.97 2.91 1p7tB1 GLY 497 H 0.10 0.39 -0.41 -0.55 8.43 7.97 1p7tB1 GLY 497 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 1p7tB1 GLY 497 HA3 0.04 0.04 0.55 -0.51 4.01 4.12 1p7tB1 LEU 498 H 0.08 0.48 -0.01 -0.55 8.37 8.38 1p7tB1 LEU 498 HA 0.07 0.16 0.37 -0.75 4.35 4.20 1p7tB1 LEU 498 HB2 0.07 -0.01 -0.18 -0.04 1.64 1.48 1p7tB1 LEU 498 HB3 0.08 -0.07 -0.20 -0.04 1.64 1.42 1p7tB1 LEU 498 HG 0.09 0.03 0.02 -0.04 1.64 1.73 1p7tB1 LEU 498 HD13 0.10 -0.03 -0.20 -0.04 0.93 0.77 1p7tB1 LEU 498 HD23 0.08 -0.01 -0.33 -0.04 0.89 0.59 1p7tB1 ARG 499 H 0.05 0.05 -0.25 -0.55 8.46 7.76 1p7tB1 ARG 499 HA 0.04 -0.00 0.33 -0.75 4.34 3.95 1p7tB1 ARG 499 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 1p7tB1 ARG 499 HB3 0.03 0.03 0.06 -0.04 1.80 1.88 1p7tB1 ARG 499 HG2 0.02 0.03 -0.17 -0.04 1.67 1.52 1p7tB1 ARG 499 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 1p7tB1 ARG 499 HD2 0.01 -0.03 -0.22 -0.04 3.22 2.95 1p7tB1 ARG 499 HD3 0.01 0.03 -0.13 -0.04 3.22 3.08 1p7tB1 GLY 500 H 0.04 0.14 0.23 -0.55 8.43 8.30 1p7tB1 GLY 500 HA2 0.03 0.02 0.39 -0.51 4.01 3.94 1p7tB1 GLY 500 HA3 0.03 0.09 0.53 -0.51 4.01 4.15 1p7tB1 LYS 501 H 0.05 0.53 -0.28 -0.55 8.42 8.17 1p7tB1 LYS 501 HA 0.05 0.23 1.15 -0.75 4.32 4.99 1p7tB1 LYS 501 HB2 0.06 0.01 -0.24 -0.04 1.87 1.65 1p7tB1 LYS 501 HB3 0.05 -0.10 -0.02 -0.04 1.79 1.68 1p7tB1 LYS 501 HG2 0.03 -0.03 -0.26 -0.04 1.46 1.16 1p7tB1 LYS 501 HG3 0.04 0.14 -0.40 -0.04 1.46 1.20 1p7tB1 LYS 501 HD2 0.04 0.39 0.02 -0.04 1.69 2.10 1p7tB1 LYS 501 HD3 0.04 -0.13 -0.11 -0.04 1.68 1.44 1p7tB1 LYS 501 HE2 0.02 -0.08 0.00 -0.04 2.99 2.89 1p7tB1 LYS 501 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1p7tB1 ALA 502 H 0.08 0.39 0.21 -0.55 8.40 8.53 1p7tB1 ALA 502 HA 0.14 0.19 0.65 -0.75 4.34 4.57 1p7tB1 ALA 502 HB3 0.12 -0.02 -0.32 -0.04 1.41 1.15 1p7tB1 GLN 503 H 0.26 0.64 0.30 -0.55 8.47 9.13 1p7tB1 GLN 503 HA 0.11 0.21 0.84 -0.75 4.36 4.77 1p7tB1 GLN 503 HB2 0.31 -0.11 0.01 -0.04 2.15 2.33 1p7tB1 GLN 503 HB3 0.07 -0.07 -0.20 -0.04 2.02 1.78 1p7tB1 GLN 503 HG2 0.12 0.13 -0.11 -0.04 2.40 2.50 1p7tB1 GLN 503 HG3 0.25 0.09 -0.05 -0.04 2.39 2.64 1p7tB1 GLN 503 HE21 0.00 -0.05 -0.15 -0.04 6.97 6.74 1p7tB1 GLN 503 HE22 0.04 0.14 -0.09 -0.04 7.69 7.74 1p7tB1 ILE 504 H 0.05 0.20 0.10 -0.55 8.25 8.05 1p7tB1 ILE 504 HA 0.05 0.10 0.80 -0.75 4.18 4.37 1p7tB1 ILE 504 HB -0.01 0.04 0.27 -0.04 1.89 2.15 1p7tB1 ILE 504 HG12 0.05 -0.01 -0.14 -0.04 1.49 1.36 1p7tB1 ILE 504 HG13 0.05 0.01 -0.26 -0.04 1.21 0.97 1p7tB1 ILE 504 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.75 1p7tB1 ILE 504 HD13 0.00 0.03 -0.09 -0.04 0.88 0.78 1p7tB1 GLY 505 H -0.09 0.79 0.23 -0.55 8.43 8.82 1p7tB1 GLY 505 HA2 -0.07 0.39 0.89 -0.51 4.01 4.71 1p7tB1 GLY 505 HA3 -0.22 -0.04 0.21 -0.51 4.01 3.44 1p7tB1 LYS 506 H -0.09 0.45 0.48 -0.55 8.42 8.70 1p7tB1 LYS 506 HA -0.20 0.06 0.97 -0.75 4.32 4.40 1p7tB1 LYS 506 HB2 -0.09 0.07 0.13 -0.04 1.87 1.94 1p7tB1 LYS 506 HB3 -0.14 -0.09 0.20 -0.04 1.79 1.72 1p7tB1 LYS 506 HG2 -0.17 -0.04 0.08 -0.04 1.46 1.30 1p7tB1 LYS 506 HG3 -0.12 0.07 -0.31 -0.04 1.46 1.06 1p7tB1 LYS 506 HD2 -0.12 0.02 0.03 -0.04 1.69 1.58 1p7tB1 LYS 506 HD3 -0.15 -0.08 0.03 -0.04 1.68 1.44 1p7tB1 LYS 506 HE2 -0.12 0.07 -0.16 -0.04 2.99 2.74 1p7tB1 LYS 506 HE3 -0.13 0.03 -0.07 -0.04 2.99 2.78 1p7tB1 GLY 507 H -0.14 0.12 0.20 -0.55 8.43 8.07 1p7tB1 GLY 507 HA2 -0.19 0.00 0.31 -0.51 4.01 3.63 1p7tB1 GLY 507 HA3 0.15 -0.03 0.42 -0.51 4.01 4.05 1p7tB1 MET 508 H 0.41 -0.01 0.13 -0.55 8.47 8.45 1p7tB1 MET 508 HA 0.34 0.50 0.56 -0.75 4.52 5.17 1p7tB1 MET 508 HB2 0.35 -0.17 0.01 -0.04 2.15 2.30 1p7tB1 MET 508 HB3 0.25 0.04 -0.58 -0.04 2.03 1.71 1p7tB1 MET 508 HG2 0.58 -0.02 -0.31 -0.04 2.63 2.83 1p7tB1 MET 508 HG3 0.48 -0.07 -0.19 -0.04 2.56 2.74 1p7tB1 MET 508 HE3 0.11 0.04 -0.20 -0.04 2.10 2.00 1p7tB1 TRP 509 H 0.36 0.44 0.26 -0.55 7.97 8.48 1p7tB1 TRP 509 HA 0.05 0.06 0.38 -0.75 4.62 4.36 1p7tB1 TRP 509 HB2 -0.01 0.09 0.11 -0.04 3.23 3.38 1p7tB1 TRP 509 HB3 0.03 -0.02 0.23 -0.04 3.23 3.43 1p7tB1 TRP 509 HD1 0.04 -0.00 -0.33 -0.04 7.22 6.88 1p7tB1 TRP 509 HE1 0.03 0.29 0.03 -0.04 10.20 10.51 1p7tB1 TRP 509 HE3 -0.03 0.05 -0.04 -0.04 7.59 7.52 1p7tB1 TRP 509 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.40 1p7tB1 TRP 509 HZ3 -0.03 0.05 -0.09 -0.04 7.13 7.01 1p7tB1 TRP 509 HH2 0.00 0.03 -0.20 -0.04 7.19 6.99 1p7tB1 ALA 510 H -0.63 0.17 0.15 -0.55 8.40 7.54 1p7tB1 ALA 510 HA -0.02 0.33 1.08 -0.75 4.34 4.98 1p7tB1 ALA 510 HB3 -0.08 0.01 0.11 -0.04 1.41 1.41 1p7tB1 MET 511 H -0.71 0.13 -0.37 -0.55 8.47 6.96 1p7tB1 MET 511 HA -0.04 0.39 1.01 -0.75 4.52 5.12 1p7tB1 MET 511 HB2 -0.24 -0.03 0.11 -0.04 2.15 1.95 1p7tB1 MET 511 HB3 0.24 -0.12 0.16 -0.04 2.03 2.26 1p7tB1 MET 511 HG2 -0.02 -0.03 -0.04 -0.04 2.63 2.51 1p7tB1 MET 511 HG3 -0.08 0.18 -0.04 -0.04 2.56 2.58 1p7tB1 MET 511 HE3 -0.13 0.01 -0.05 -0.04 2.10 1.88 1p7tB1 PRO 512 HA 0.23 0.02 0.27 -0.51 4.44 4.46 1p7tB1 PRO 512 HB2 0.09 0.07 -0.07 -0.04 2.28 2.33 1p7tB1 PRO 512 HB3 0.11 0.03 0.02 -0.04 2.02 2.13 1p7tB1 PRO 512 HG2 0.07 0.08 -0.11 -0.04 2.03 2.04 1p7tB1 PRO 512 HG3 0.09 0.04 -0.05 -0.04 2.03 2.07 1p7tB1 PRO 512 HD2 0.06 0.49 0.14 -0.04 3.68 4.32 1p7tB1 PRO 512 HD3 0.03 0.20 -0.37 -0.04 3.65 3.46 1p7tB1 ASP 513 H 0.12 0.16 -0.28 -0.55 8.40 7.85 1p7tB1 ASP 513 HA 0.07 0.22 0.71 -0.75 4.63 4.87 1p7tB1 ASP 513 HB2 0.07 -0.02 0.04 -0.04 2.71 2.75 1p7tB1 ASP 513 HB3 0.05 0.03 0.17 -0.04 2.70 2.91 1p7tB1 LEU 514 H 0.29 0.66 -0.25 -0.55 8.37 8.52 1p7tB1 LEU 514 HA 0.11 0.18 0.97 -0.75 4.35 4.86 1p7tB1 LEU 514 HB2 0.48 0.05 0.17 -0.04 1.64 2.30 1p7tB1 LEU 514 HB3 0.26 -0.11 0.07 -0.04 1.64 1.81 1p7tB1 LEU 514 HG 0.15 -0.07 -0.20 -0.04 1.64 1.48 1p7tB1 LEU 514 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 1p7tB1 LEU 514 HD23 0.08 0.07 -0.09 -0.04 0.89 0.91 1p7tB1 MET 515 H 0.01 0.28 0.02 -0.55 8.47 8.23 1p7tB1 MET 515 HA -0.18 0.09 0.30 -0.75 4.52 3.97 1p7tB1 MET 515 HB2 -0.09 -0.16 0.10 -0.04 2.15 1.96 1p7tB1 MET 515 HB3 -0.15 0.08 -0.04 -0.04 2.03 1.88 1p7tB1 MET 515 HG2 -0.01 0.05 -0.11 -0.04 2.63 2.52 1p7tB1 MET 515 HG3 -0.06 0.11 -0.02 -0.04 2.56 2.54 1p7tB1 MET 515 HE3 -0.03 -0.04 -0.24 -0.04 2.10 1.76 1p7tB1 ALA 516 H -0.02 0.09 -0.13 -0.55 8.40 7.79 1p7tB1 ALA 516 HA 0.01 0.16 0.47 -0.75 4.34 4.22 1p7tB1 ALA 516 HB3 0.02 0.08 -0.08 -0.04 1.41 1.39 1p7tB1 ASP 517 H 0.05 0.08 -0.32 -0.55 8.40 7.66 1p7tB1 ASP 517 HA 0.05 0.12 0.43 -0.75 4.63 4.48 1p7tB1 ASP 517 HB2 0.35 0.09 0.06 -0.04 2.71 3.17 1p7tB1 ASP 517 HB3 0.46 0.00 -0.09 -0.04 2.70 3.03 1p7tB1 MET 518 H -0.42 0.47 -0.14 -0.55 8.47 7.84 1p7tB1 MET 518 HA -2.09 0.01 0.47 -0.75 4.52 2.15 1p7tB1 MET 518 HB2 -1.91 0.05 0.06 -0.04 2.15 0.31 1p7tB1 MET 518 HB3 -0.60 0.08 0.11 -0.04 2.03 1.58 1p7tB1 MET 518 HG2 -0.50 -0.01 -0.21 -0.04 2.63 1.87 1p7tB1 MET 518 HG3 -1.30 -0.06 0.04 -0.04 2.56 1.21 1p7tB1 MET 518 HE3 -0.12 0.03 -0.08 -0.04 2.10 1.89 1p7tB1 TYR 519 H -0.08 0.56 -0.22 -0.55 8.29 8.00 1p7tB1 TYR 519 HA 0.12 0.01 0.29 -0.75 4.56 4.22 1p7tB1 TYR 519 HB2 -0.12 0.03 0.09 -0.04 3.06 3.02 1p7tB1 TYR 519 HB3 -0.02 0.07 0.10 -0.04 2.98 3.08 1p7tB1 TYR 519 HD2 -0.06 -0.01 -0.13 -0.04 7.15 6.92 1p7tB1 TYR 519 HE2 0.14 0.03 -0.06 -0.04 6.85 6.92 1p7tB1 SER 520 H 0.01 0.39 -0.34 -0.55 8.46 7.97 1p7tB1 SER 520 HA -0.05 0.08 0.54 -0.75 4.49 4.30 1p7tB1 SER 520 HB2 0.02 -0.05 0.08 -0.04 3.95 3.95 1p7tB1 SER 520 HB3 0.06 0.06 0.11 -0.04 3.93 4.12 1p7tB1 GLN 521 H -0.14 0.40 -0.25 -0.55 8.47 7.93 1p7tB1 GLN 521 HA -0.08 0.30 1.26 -0.75 4.36 5.09 1p7tB1 GLN 521 HB2 0.06 0.01 0.04 -0.04 2.15 2.21 1p7tB1 GLN 521 HB3 0.07 -0.08 -0.06 -0.04 2.02 1.91 1p7tB1 GLN 521 HG2 0.05 -0.01 -0.10 -0.04 2.40 2.31 1p7tB1 GLN 521 HG3 0.03 -0.03 -0.24 -0.04 2.39 2.11 1p7tB1 GLN 521 HE21 0.35 -0.07 -0.08 -0.04 6.97 7.13 1p7tB1 GLN 521 HE22 0.27 -0.00 -0.07 -0.04 7.69 7.84 1p7tB1 LYS 522 H -0.17 0.92 0.20 -0.55 8.42 8.81 1p7tB1 LYS 522 HA -0.08 0.02 0.43 -0.75 4.32 3.94 1p7tB1 LYS 522 HB2 -0.19 -0.02 0.14 -0.04 1.87 1.76 1p7tB1 LYS 522 HB3 0.01 0.06 0.01 -0.04 1.79 1.82 1p7tB1 LYS 522 HG2 -0.26 -0.00 -0.07 -0.04 1.46 1.08 1p7tB1 LYS 522 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.36 1p7tB1 LYS 522 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 1p7tB1 LYS 522 HD3 -0.45 0.01 -0.08 -0.04 1.68 1.12 1p7tB1 LYS 522 HE2 -0.08 0.04 -0.15 -0.04 2.99 2.77 1p7tB1 LYS 522 HE3 -0.54 -0.05 -0.22 -0.04 2.99 2.15 1p7tB1 GLY 523 H -0.71 0.26 -0.38 -0.55 8.43 7.05 1p7tB1 GLY 523 HA2 -0.42 0.06 0.42 -0.51 4.01 3.55 1p7tB1 GLY 523 HA3 -0.67 0.14 0.24 -0.51 4.01 3.20 1p7tB1 ASP 524 H -0.21 0.51 -0.45 -0.55 8.40 7.70 1p7tB1 ASP 524 HA -0.14 0.07 0.45 -0.75 4.63 4.25 1p7tB1 ASP 524 HB2 -0.10 0.09 0.02 -0.04 2.71 2.68 1p7tB1 ASP 524 HB3 -0.10 -0.04 -0.03 -0.04 2.70 2.49 1p7tB1 GLN 525 H -0.12 0.50 -0.35 -0.55 8.47 7.94 1p7tB1 GLN 525 HA -0.11 0.04 0.41 -0.75 4.36 3.95 1p7tB1 GLN 525 HB2 -0.05 0.23 0.08 -0.04 2.15 2.36 1p7tB1 GLN 525 HB3 -0.06 -0.04 -0.04 -0.04 2.02 1.83 1p7tB1 GLN 525 HG2 -0.11 -0.04 0.02 -0.04 2.40 2.22 1p7tB1 GLN 525 HG3 -0.09 0.02 0.02 -0.04 2.39 2.30 1p7tB1 GLN 525 HE21 -0.11 0.05 -0.10 -0.04 6.97 6.77 1p7tB1 GLN 525 HE22 -0.18 -0.02 -0.03 -0.04 7.69 7.42 1p7tB1 LEU 526 H -0.15 0.22 -0.42 -0.55 8.37 7.47 1p7tB1 LEU 526 HA -0.14 0.26 0.38 -0.75 4.35 4.10 1p7tB1 LEU 526 HB2 -0.23 0.15 0.09 -0.04 1.64 1.61 1p7tB1 LEU 526 HB3 -0.23 0.00 -0.08 -0.04 1.64 1.29 1p7tB1 LEU 526 HG -0.29 -0.06 -0.08 -0.04 1.64 1.16 1p7tB1 LEU 526 HD13 -1.07 0.02 -0.23 -0.04 0.93 -0.39 1p7tB1 LEU 526 HD23 -0.34 -0.01 -0.28 -0.04 0.89 0.22 1p7tB1 ARG 527 H -0.13 0.42 -0.05 -0.55 8.46 8.14 1p7tB1 ARG 527 HA -0.09 0.02 0.41 -0.75 4.34 3.93 1p7tB1 ARG 527 HB2 -0.10 0.10 0.13 -0.04 1.90 1.99 1p7tB1 ARG 527 HB3 -0.08 -0.03 0.04 -0.04 1.80 1.68 1p7tB1 ARG 527 HG2 -0.10 -0.02 0.00 -0.04 1.67 1.51 1p7tB1 ARG 527 HG3 -0.13 0.13 -0.02 -0.04 1.67 1.60 1p7tB1 ARG 527 HD2 -0.09 -0.04 -0.05 -0.04 3.22 3.00 1p7tB1 ARG 527 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1p7tB1 ALA 528 H -0.10 0.34 -0.55 -0.55 8.40 7.55 1p7tB1 ALA 528 HA -0.09 0.02 0.37 -0.75 4.34 3.90 1p7tB1 ALA 528 HB3 -0.10 0.04 0.06 -0.04 1.41 1.36 1p7tB1 GLY 529 H -0.08 0.47 -0.51 -0.55 8.43 7.76 1p7tB1 GLY 529 HA2 -0.07 -0.05 0.17 -0.51 4.01 3.55 1p7tB1 GLY 529 HA3 -0.09 0.11 0.76 -0.51 4.01 4.28 1p7tB1 ALA 530 H -0.08 0.37 0.10 -0.55 8.40 8.24 1p7tB1 ALA 530 HA -0.04 0.17 0.62 -0.75 4.34 4.33 1p7tB1 ALA 530 HB3 -0.05 -0.02 -0.05 -0.04 1.41 1.25 1p7tB1 ASN 531 H 0.02 0.42 0.32 -0.55 8.53 8.75 1p7tB1 ASN 531 HA 0.09 0.14 0.75 -0.75 4.76 4.99 1p7tB1 ASN 531 HB2 0.07 0.02 0.15 -0.04 2.88 3.08 1p7tB1 ASN 531 HB3 0.03 0.04 -0.04 -0.04 2.79 2.78 1p7tB1 ASN 531 HD21 0.06 0.27 0.14 -0.04 7.03 7.46 1p7tB1 ASN 531 HD22 0.04 -0.02 0.03 -0.04 7.74 7.75 1p7tB1 THR 532 H 0.07 0.29 0.12 -0.55 8.28 8.21 1p7tB1 THR 532 HA 0.33 0.16 0.23 -0.75 4.39 4.36 1p7tB1 THR 532 HB 0.05 0.23 -0.02 -0.04 4.32 4.54 1p7tB1 THR 532 HG23 -0.03 -0.05 -0.34 -0.04 1.22 0.76 1p7tB1 ALA 533 H 0.31 0.36 0.16 -0.55 8.40 8.69 1p7tB1 ALA 533 HA 0.08 0.16 0.59 -0.75 4.34 4.41 1p7tB1 ALA 533 HB3 0.12 0.04 -0.03 -0.04 1.41 1.51 1p7tB1 TRP 534 H 0.23 0.43 0.06 -0.55 7.97 8.14 1p7tB1 TRP 534 HA 0.02 0.42 0.79 -0.75 4.62 5.09 1p7tB1 TRP 534 HB2 0.07 -0.14 -0.33 -0.04 3.23 2.78 1p7tB1 TRP 534 HB3 0.05 -0.02 -0.21 -0.04 3.23 3.01 1p7tB1 TRP 534 HD1 -0.10 -0.04 -0.49 -0.04 7.22 6.54 1p7tB1 TRP 534 HE1 -0.36 0.02 -0.27 -0.04 10.20 9.56 1p7tB1 TRP 534 HE3 0.05 -0.06 -0.14 -0.04 7.59 7.41 1p7tB1 TRP 534 HZ2 0.01 0.03 -0.25 -0.04 7.44 7.18 1p7tB1 TRP 534 HZ3 0.05 -0.11 -0.12 -0.04 7.13 6.92 1p7tB1 TRP 534 HH2 0.09 -0.05 -0.17 -0.04 7.19 7.02 1p7tB1 VAL 535 H 0.10 0.53 0.22 -0.55 8.24 8.54 1p7tB1 VAL 535 HA 0.17 0.14 0.88 -0.75 4.13 4.57 1p7tB1 VAL 535 HB 0.08 -0.10 -0.09 -0.04 2.12 1.96 1p7tB1 VAL 535 HG13 0.13 0.04 -0.32 -0.04 0.97 0.77 1p7tB1 VAL 535 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 1p7tB1 PRO 536 HA 0.08 0.15 0.64 -0.51 4.44 4.80 1p7tB1 PRO 536 HB2 0.12 0.02 0.04 -0.04 2.28 2.42 1p7tB1 PRO 536 HB3 0.14 0.05 0.09 -0.04 2.02 2.26 1p7tB1 PRO 536 HG2 0.16 -0.02 -0.01 -0.04 2.03 2.12 1p7tB1 PRO 536 HG3 0.30 0.05 -0.01 -0.04 2.03 2.32 1p7tB1 PRO 536 HD2 0.17 0.01 0.22 -0.04 3.68 4.04 1p7tB1 PRO 536 HD3 0.30 0.20 0.28 -0.04 3.65 4.38 1p7tB1 SER 537 H 0.05 0.10 -0.12 -0.55 8.46 7.95 1p7tB1 SER 537 HA 0.01 0.27 0.61 -0.75 4.49 4.62 1p7tB1 SER 537 HB2 -0.01 0.06 0.12 -0.04 3.95 4.08 1p7tB1 SER 537 HB3 0.04 0.15 -0.30 -0.04 3.93 3.79 1p7tB1 PRO 538 HA -0.02 0.12 0.41 -0.51 4.44 4.43 1p7tB1 PRO 538 HB2 -0.03 0.01 0.02 -0.04 2.28 2.24 1p7tB1 PRO 538 HB3 -0.02 0.15 0.05 -0.04 2.02 2.15 1p7tB1 PRO 538 HG2 -0.07 0.09 0.01 -0.04 2.03 2.02 1p7tB1 PRO 538 HG3 -0.04 0.12 -0.06 -0.04 2.03 2.00 1p7tB1 PRO 538 HD2 -0.06 0.12 0.20 -0.04 3.68 3.90 1p7tB1 PRO 538 HD3 -0.04 0.21 0.13 -0.04 3.65 3.91 1p7tB1 THR 539 H -0.02 0.18 -0.16 -0.55 8.28 7.73 1p7tB1 THR 539 HA -0.04 0.09 0.37 -0.75 4.39 4.06 1p7tB1 THR 539 HB -0.02 -0.06 0.05 -0.04 4.32 4.25 1p7tB1 THR 539 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.06 1p7tB1 ALA 540 H -0.00 0.03 -0.39 -0.55 8.40 7.50 1p7tB1 ALA 540 HA -0.04 0.05 0.24 -0.75 4.34 3.83 1p7tB1 ALA 540 HB3 0.04 -0.01 0.06 -0.04 1.41 1.45 1p7tB1 ALA 541 H 0.01 0.48 -0.19 -0.55 8.40 8.15 1p7tB1 ALA 541 HA 0.07 -0.03 0.30 -0.75 4.34 3.93 1p7tB1 ALA 541 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.30 1p7tB1 THR 542 H -0.03 0.62 -0.20 -0.55 8.28 8.12 1p7tB1 THR 542 HA -0.05 0.09 0.26 -0.75 4.39 3.94 1p7tB1 THR 542 HB -0.06 0.01 0.08 -0.04 4.32 4.31 1p7tB1 THR 542 HG23 -0.05 -0.01 -0.25 -0.04 1.22 0.87 1p7tB1 LEU 543 H -0.06 0.53 -0.17 -0.55 8.37 8.13 1p7tB1 LEU 543 HA -0.15 0.05 0.37 -0.75 4.35 3.86 1p7tB1 LEU 543 HB2 -0.10 0.02 0.09 -0.04 1.64 1.62 1p7tB1 LEU 543 HB3 -0.17 -0.04 -0.03 -0.04 1.64 1.36 1p7tB1 LEU 543 HG -0.14 0.20 0.02 -0.04 1.64 1.68 1p7tB1 LEU 543 HD13 -0.22 -0.01 -0.13 -0.04 0.93 0.53 1p7tB1 LEU 543 HD23 -0.36 -0.01 -0.16 -0.04 0.89 0.32 1p7tB1 HIS 544 H 0.09 0.62 -0.06 -0.55 8.41 8.51 1p7tB1 HIS 544 HA -0.22 -0.04 0.34 -0.75 4.63 3.96 1p7tB1 HIS 544 HB2 0.04 -0.03 0.04 -0.04 3.26 3.26 1p7tB1 HIS 544 HB3 0.07 0.10 0.06 -0.04 3.20 3.38 1p7tB1 HIS 544 HD2 0.21 -0.04 -0.13 -0.04 6.97 6.97 1p7tB1 HIS 544 HE1 0.01 0.04 -0.21 -0.04 7.75 7.55 1p7tB1 ALA 545 H 0.02 0.49 -0.39 -0.55 8.40 7.98 1p7tB1 ALA 545 HA -0.05 -0.01 0.42 -0.75 4.34 3.94 1p7tB1 ALA 545 HB3 -0.03 0.12 0.15 -0.04 1.41 1.60 1p7tB1 LEU 546 H 0.02 0.45 -0.34 -0.55 8.37 7.95 1p7tB1 LEU 546 HA 0.36 0.03 0.35 -0.75 4.35 4.33 1p7tB1 LEU 546 HB2 0.23 0.05 0.03 -0.04 1.64 1.90 1p7tB1 LEU 546 HB3 0.09 -0.06 0.05 -0.04 1.64 1.68 1p7tB1 LEU 546 HG -0.08 0.24 0.15 -0.04 1.64 1.91 1p7tB1 LEU 546 HD13 -0.08 -0.04 -0.02 -0.04 0.93 0.75 1p7tB1 LEU 546 HD23 -0.62 -0.03 -0.05 -0.04 0.89 0.15 1p7tB1 HIS 547 H -0.02 0.49 -0.36 -0.55 8.41 7.97 1p7tB1 HIS 547 HA 0.02 0.00 0.44 -0.75 4.63 4.34 1p7tB1 HIS 547 HB2 -0.19 0.26 0.12 -0.04 3.26 3.41 1p7tB1 HIS 547 HB3 -0.20 -0.09 0.03 -0.04 3.20 2.89 1p7tB1 HIS 547 HD2 -0.18 0.03 -0.05 -0.04 6.97 6.73 1p7tB1 HIS 547 HE1 -0.08 -0.01 -0.05 -0.04 7.75 7.56 1p7tB1 TYR 548 H 0.27 0.49 -0.26 -0.55 8.29 8.24 1p7tB1 TYR 548 HA -0.06 0.09 0.54 -0.75 4.56 4.39 1p7tB1 TYR 548 HB2 -0.21 0.13 0.15 -0.04 3.06 3.09 1p7tB1 TYR 548 HB3 -0.15 0.01 0.18 -0.04 2.98 2.98 1p7tB1 TYR 548 HD2 -0.18 0.09 -0.03 -0.04 7.15 6.98 1p7tB1 TYR 548 HE2 -0.73 0.02 -0.39 -0.04 6.85 5.72 1p7tB1 HIS 549 H 0.19 0.30 -0.28 -0.55 8.41 8.08 1p7tB1 HIS 549 HA 0.09 0.08 0.53 -0.75 4.63 4.58 1p7tB1 HIS 549 HB2 0.36 0.15 0.15 -0.04 3.26 3.89 1p7tB1 HIS 549 HB3 0.16 -0.04 -0.01 -0.04 3.20 3.26 1p7tB1 HIS 549 HD2 0.16 -0.02 -0.15 -0.04 6.97 6.92 1p7tB1 HIS 549 HE1 0.04 0.02 -0.13 -0.04 7.75 7.62 1p7tB1 GLN 550 H 0.19 0.22 -0.27 -0.55 8.47 8.07 1p7tB1 GLN 550 HA 0.08 0.10 0.44 -0.75 4.36 4.23 1p7tB1 GLN 550 HB2 0.11 0.05 0.09 -0.04 2.15 2.36 1p7tB1 GLN 550 HB3 0.06 -0.08 0.00 -0.04 2.02 1.96 1p7tB1 GLN 550 HG2 0.17 -0.03 -0.06 -0.04 2.40 2.44 1p7tB1 GLN 550 HG3 0.32 0.01 -0.03 -0.04 2.39 2.65 1p7tB1 GLN 550 HE21 0.48 -0.07 -0.09 -0.04 6.97 7.24 1p7tB1 GLN 550 HE22 0.53 -0.01 -0.06 -0.04 7.69 8.12 1p7tB1 THR 551 H 0.01 0.47 -0.00 -0.55 8.28 8.21 1p7tB1 THR 551 HA -0.03 0.08 0.72 -0.75 4.39 4.40 1p7tB1 THR 551 HB -0.12 0.08 0.05 -0.04 4.32 4.28 1p7tB1 THR 551 HG23 -0.08 -0.04 -0.35 -0.04 1.22 0.71 1p7tB1 ASN 552 H -0.02 0.16 0.00 -0.55 8.53 8.13 1p7tB1 ASN 552 HA -0.01 0.27 0.83 -0.75 4.76 5.10 1p7tB1 ASN 552 HB2 -0.00 0.15 0.07 -0.04 2.88 3.05 1p7tB1 ASN 552 HB3 -0.01 -0.02 0.21 -0.04 2.79 2.93 1p7tB1 ASN 552 HD21 -0.00 0.02 0.03 -0.04 7.03 7.05 1p7tB1 ASN 552 HD22 -0.00 0.07 0.05 -0.04 7.74 7.82 1p7tB1 VAL 553 H 0.00 0.41 0.11 -0.55 8.24 8.22 1p7tB1 VAL 553 HA -0.03 0.07 0.47 -0.75 4.13 3.88 1p7tB1 VAL 553 HB 0.00 0.05 0.01 -0.04 2.12 2.14 1p7tB1 VAL 553 HG13 -0.05 0.04 0.00 -0.04 0.97 0.93 1p7tB1 VAL 553 HG23 0.06 0.03 0.02 -0.04 0.95 1.03 1p7tB1 GLN 554 H 0.00 0.13 -0.21 -0.55 8.47 7.85 1p7tB1 GLN 554 HA 0.01 0.11 0.43 -0.75 4.36 4.15 1p7tB1 GLN 554 HB2 0.00 -0.07 0.06 -0.04 2.15 2.10 1p7tB1 GLN 554 HB3 0.00 0.03 -0.11 -0.04 2.02 1.89 1p7tB1 GLN 554 HG2 0.01 0.02 0.00 -0.04 2.40 2.40 1p7tB1 GLN 554 HG3 0.00 0.06 -0.03 -0.04 2.39 2.39 1p7tB1 GLN 554 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1p7tB1 GLN 554 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1p7tB1 SER 555 H -0.01 0.08 -0.35 -0.55 8.46 7.64 1p7tB1 SER 555 HA -0.00 0.07 0.43 -0.75 4.49 4.23 1p7tB1 SER 555 HB2 -0.01 0.14 0.15 -0.04 3.95 4.19 1p7tB1 SER 555 HB3 -0.01 -0.01 0.00 -0.04 3.93 3.87 1p7tB1 VAL 556 H -0.02 0.43 -0.04 -0.55 8.24 8.06 1p7tB1 VAL 556 HA -0.03 0.03 0.47 -0.75 4.13 3.84 1p7tB1 VAL 556 HB -0.05 0.05 0.15 -0.04 2.12 2.23 1p7tB1 VAL 556 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.80 1p7tB1 VAL 556 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.88 1p7tB1 GLN 557 H -0.02 0.61 -0.08 -0.55 8.47 8.43 1p7tB1 GLN 557 HA -0.04 0.01 0.35 -0.75 4.36 3.92 1p7tB1 GLN 557 HB2 -0.01 0.12 0.13 -0.04 2.15 2.36 1p7tB1 GLN 557 HB3 -0.01 -0.07 -0.01 -0.04 2.02 1.89 1p7tB1 GLN 557 HG2 -0.04 -0.02 0.08 -0.04 2.40 2.38 1p7tB1 GLN 557 HG3 -0.03 0.01 0.03 -0.04 2.39 2.36 1p7tB1 GLN 557 HE21 0.02 -0.17 0.03 -0.04 6.97 6.80 1p7tB1 GLN 557 HE22 -0.02 0.54 0.05 -0.04 7.69 8.22 1p7tB1 ALA 558 H -0.00 0.46 -0.31 -0.55 8.40 8.00 1p7tB1 ALA 558 HA 0.02 0.03 0.52 -0.75 4.34 4.15 1p7tB1 ALA 558 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1p7tB1 ASN 559 H -0.01 0.59 -0.10 -0.55 8.53 8.47 1p7tB1 ASN 559 HA 0.01 -0.01 0.43 -0.75 4.76 4.44 1p7tB1 ASN 559 HB2 -0.02 0.14 0.18 -0.04 2.88 3.14 1p7tB1 ASN 559 HB3 -0.01 -0.09 -0.00 -0.04 2.79 2.65 1p7tB1 ASN 559 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.88 1p7tB1 ASN 559 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.66 1p7tB1 ILE 560 H -0.02 0.72 -0.07 -0.55 8.25 8.33 1p7tB1 ILE 560 HA -0.01 -0.00 0.51 -0.75 4.18 3.92 1p7tB1 ILE 560 HB -0.09 0.07 0.09 -0.04 1.89 1.91 1p7tB1 ILE 560 HG12 -0.06 -0.08 -0.03 -0.04 1.49 1.28 1p7tB1 ILE 560 HG13 -0.05 0.22 -0.02 -0.04 1.21 1.32 1p7tB1 ILE 560 HG23 -0.21 -0.02 -0.10 -0.04 0.93 0.56 1p7tB1 ILE 560 HD13 -0.10 -0.00 -0.19 -0.04 0.88 0.55 1p7tB1 ALA 561 H 0.01 0.54 -0.19 -0.55 8.40 8.21 1p7tB1 ALA 561 HA 0.23 -0.02 0.38 -0.75 4.34 4.18 1p7tB1 ALA 561 HB3 0.08 -0.00 0.15 -0.04 1.41 1.60 1p7tB1 GLN 562 H 0.06 0.34 -0.49 -0.55 8.47 7.84 1p7tB1 GLN 562 HA 0.07 0.05 0.51 -0.75 4.36 4.24 1p7tB1 THR 563 H 0.15 0.55 -0.44 -0.55 8.28 8.00 1p7tB1 THR 563 HA 0.05 0.09 0.76 -0.75 4.39 4.55 1p7tB1 THR 563 HB 0.07 -0.17 0.08 -0.04 4.32 4.26 1p7tB1 THR 563 HG23 0.04 0.07 0.04 -0.04 1.22 1.34 1p7tB1 GLU 564 H 0.03 0.13 0.09 -0.55 8.60 8.31 1p7tB1 GLU 564 HA -0.10 0.24 0.77 -0.75 4.29 4.45 1p7tB1 GLU 564 HB2 -0.00 -0.03 0.27 -0.04 2.09 2.29 1p7tB1 GLU 564 HB3 -0.04 -0.04 0.17 -0.04 1.99 2.04 1p7tB1 GLU 564 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 1p7tB1 GLU 564 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.37 1p7tB1 PHE 565 H -0.12 0.67 -0.21 -0.55 8.34 8.13 1p7tB1 PHE 565 HA -0.06 0.08 0.34 -0.75 4.62 4.22 1p7tB1 PHE 565 HB2 -0.15 -0.07 0.08 -0.04 3.15 2.97 1p7tB1 PHE 565 HB3 -0.05 0.10 -0.03 -0.04 3.06 3.04 1p7tB1 PHE 565 HD2 -0.11 0.07 -0.15 -0.04 7.28 7.04 1p7tB1 PHE 565 HE2 0.27 0.07 0.01 -0.04 7.38 7.69 1p7tB1 PHE 565 HZ 0.16 0.05 -0.17 -0.04 7.32 7.31 1p7tB1 ASN 566 H -0.32 0.15 -0.35 -0.55 8.53 7.47 1p7tB1 ASN 566 HA 0.33 0.10 0.42 -0.75 4.76 4.85 1p7tB1 ASN 566 HB2 -0.05 0.00 0.07 -0.04 2.88 2.87 1p7tB1 ASN 566 HB3 0.15 0.01 -0.03 -0.04 2.79 2.88 1p7tB1 ASN 566 HD21 0.09 0.09 0.05 -0.04 7.03 7.22 1p7tB1 ASN 566 HD22 0.05 -0.02 0.04 -0.04 7.74 7.76 1p7tB1 ALA 567 H 0.01 0.30 -0.28 -0.55 8.40 7.88 1p7tB1 ALA 567 HA 0.07 0.04 0.44 -0.75 4.34 4.14 1p7tB1 ALA 567 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1p7tB1 GLU 568 H -0.05 0.50 -0.49 -0.55 8.60 8.02 1p7tB1 GLU 568 HA -0.01 0.10 0.63 -0.75 4.29 4.26 1p7tB1 GLU 568 HB2 -0.23 0.18 0.06 -0.04 2.09 2.06 1p7tB1 GLU 568 HB3 -0.10 -0.06 0.01 -0.04 1.99 1.80 1p7tB1 GLU 568 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 1p7tB1 GLU 568 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 1p7tB1 PHE 569 H 0.02 0.44 -0.16 -0.55 8.34 8.08 1p7tB1 PHE 569 HA 0.03 0.00 0.39 -0.75 4.62 4.29 1p7tB1 PHE 569 HB2 0.01 0.24 0.20 -0.04 3.15 3.56 1p7tB1 PHE 569 HB3 -0.02 -0.03 0.02 -0.04 3.06 2.99 1p7tB1 PHE 569 HD2 0.02 0.05 0.14 -0.04 7.28 7.44 1p7tB1 PHE 569 HE2 0.17 -0.00 -0.04 -0.04 7.38 7.46 1p7tB1 PHE 569 HZ 0.21 0.07 -0.32 -0.04 7.32 7.23 1p7tB1 GLU 570 H 0.15 0.21 -0.17 -0.55 8.60 8.24 1p7tB1 GLU 570 HA 0.09 0.05 0.49 -0.75 4.29 4.16 1p7tB1 GLU 570 HB2 0.08 0.02 0.10 -0.04 2.09 2.24 1p7tB1 GLU 570 HB3 0.06 0.07 0.04 -0.04 1.99 2.11 1p7tB1 GLU 570 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 1p7tB1 GLU 570 HG3 0.05 -0.04 -0.01 -0.04 2.34 2.30 1p7tB1 PRO 571 HA 0.05 0.02 0.44 -0.51 4.44 4.45 1p7tB1 PRO 571 HB2 0.03 0.06 -0.00 -0.04 2.28 2.33 1p7tB1 PRO 571 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1p7tB1 PRO 571 HG2 0.02 0.04 0.18 -0.04 2.03 2.24 1p7tB1 PRO 571 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 1p7tB1 PRO 571 HD2 0.07 -0.05 -0.51 -0.04 3.68 3.15 1p7tB1 PRO 571 HD3 0.06 0.07 0.08 -0.04 3.65 3.81 1p7tB1 LEU 572 H 0.06 0.69 -0.23 -0.55 8.37 8.35 1p7tB1 LEU 572 HA 0.06 -0.02 0.42 -0.75 4.35 4.05 1p7tB1 LEU 572 HB2 0.10 0.11 0.15 -0.04 1.64 1.96 1p7tB1 LEU 572 HB3 0.08 -0.05 0.01 -0.04 1.64 1.65 1p7tB1 LEU 572 HG -0.01 0.25 0.02 -0.04 1.64 1.86 1p7tB1 LEU 572 HD13 -0.12 -0.03 -0.19 -0.04 0.93 0.54 1p7tB1 LEU 572 HD23 0.00 -0.01 0.03 -0.04 0.89 0.86 1p7tB1 LEU 573 H 0.10 0.65 -0.05 -0.55 8.37 8.53 1p7tB1 LEU 573 HA 0.10 -0.00 0.34 -0.75 4.35 4.03 1p7tB1 LEU 573 HB2 0.08 0.03 0.13 -0.04 1.64 1.84 1p7tB1 LEU 573 HB3 0.07 0.10 0.21 -0.04 1.64 1.97 1p7tB1 LEU 573 HG 0.05 -0.03 -0.18 -0.04 1.64 1.44 1p7tB1 LEU 573 HD13 0.04 -0.00 0.04 -0.04 0.93 0.97 1p7tB1 LEU 573 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1p7tB1 ASP 574 H 0.08 0.50 -0.30 -0.55 8.40 8.13 1p7tB1 ASP 574 HA 0.09 0.01 0.37 -0.75 4.63 4.34 1p7tB1 ASP 574 HB2 0.07 0.12 0.15 -0.04 2.71 3.01 1p7tB1 ASP 574 HB3 0.07 -0.03 -0.04 -0.04 2.70 2.66 1p7tB1 ASP 575 H 0.09 0.47 -0.18 -0.55 8.40 8.24 1p7tB1 ASP 575 HA 0.11 0.02 0.41 -0.75 4.63 4.42 1p7tB1 ASP 575 HB2 0.09 0.07 0.13 -0.04 2.71 2.96 1p7tB1 ASP 575 HB3 0.10 -0.00 -0.14 -0.04 2.70 2.62 1p7tB1 LEU 576 H 0.14 0.64 -0.17 -0.55 8.37 8.44 1p7tB1 LEU 576 HA 0.31 -0.04 0.32 -0.75 4.35 4.19 1p7tB1 LEU 576 HB2 0.14 0.14 0.11 -0.04 1.64 1.99 1p7tB1 LEU 576 HB3 0.16 -0.09 -0.03 -0.04 1.64 1.64 1p7tB1 LEU 576 HG 0.19 0.03 -0.11 -0.04 1.64 1.71 1p7tB1 LEU 576 HD13 0.15 -0.02 -0.25 -0.04 0.93 0.77 1p7tB1 LEU 576 HD23 0.35 -0.03 -0.11 -0.04 0.89 1.06 1p7tB1 LEU 577 H 0.14 0.32 -0.66 -0.55 8.37 7.62 1p7tB1 LEU 577 HA 0.17 0.09 0.55 -0.75 4.35 4.41 1p7tB1 LEU 577 HB2 0.16 0.06 0.07 -0.04 1.64 1.88 1p7tB1 LEU 577 HB3 0.32 -0.10 0.13 -0.04 1.64 1.95 1p7tB1 LEU 577 HG 0.10 0.12 -0.11 -0.04 1.64 1.71 1p7tB1 LEU 577 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 1p7tB1 LEU 577 HD23 0.06 -0.00 -0.12 -0.04 0.89 0.79 1p7tB1 THR 578 H 0.18 0.52 -0.57 -0.55 8.28 7.86 1p7tB1 THR 578 HA 0.10 0.02 0.85 -0.75 4.39 4.61 1p7tB1 THR 578 HB 0.18 0.14 0.25 -0.04 4.32 4.84 1p7tB1 THR 578 HG23 0.11 -0.02 0.01 -0.04 1.22 1.27 1p7tB1 ILE 579 H 0.05 0.14 0.11 -0.55 8.25 8.01 1p7tB1 ILE 579 HA -0.06 0.12 0.47 -0.75 4.18 3.96 1p7tB1 ILE 579 HB -0.11 0.03 0.02 -0.04 1.89 1.79 1p7tB1 ILE 579 HG12 0.02 -0.07 0.11 -0.04 1.49 1.51 1p7tB1 ILE 579 HG13 0.01 -0.15 -0.06 -0.04 1.21 0.97 1p7tB1 ILE 579 HG23 -0.02 0.05 -0.01 -0.04 0.93 0.91 1p7tB1 ILE 579 HD13 -0.04 0.07 -0.17 -0.04 0.88 0.70 1p7tB1 PRO 580 HA 0.19 0.18 0.53 -0.51 4.44 4.83 1p7tB1 PRO 580 HB2 0.24 -0.07 0.18 -0.04 2.28 2.58 1p7tB1 PRO 580 HB3 0.50 -0.01 0.08 -0.04 2.02 2.55 1p7tB1 PRO 580 HG2 -0.04 0.05 -0.04 -0.04 2.03 1.96 1p7tB1 PRO 580 HG3 -0.14 -0.02 0.03 -0.04 2.03 1.87 1p7tB1 PRO 580 HD2 -0.21 0.13 0.10 -0.04 3.68 3.67 1p7tB1 PRO 580 HD3 -0.34 0.22 0.16 -0.04 3.65 3.65 1p7tB1 VAL 581 H 0.06 0.40 -0.62 -0.55 8.24 7.53 1p7tB1 VAL 581 HA 0.07 0.17 0.32 -0.75 4.13 3.94 1p7tB1 VAL 581 HB -0.01 -0.05 -0.24 -0.04 2.12 1.78 1p7tB1 VAL 581 HG13 0.01 0.02 -0.24 -0.04 0.97 0.72 1p7tB1 VAL 581 HG23 -0.04 0.06 -0.31 -0.04 0.95 0.61 1p7tB1 ALA 582 H 0.16 0.78 0.10 -0.55 8.40 8.89 1p7tB1 ALA 582 HA 0.16 -0.10 0.49 -0.75 4.34 4.14 1p7tB1 ALA 582 HB3 0.22 -0.01 -0.11 -0.04 1.41 1.46 1p7tB1 GLU 583 H 0.03 0.06 0.10 -0.55 8.60 8.24 1p7tB1 GLU 583 HA -0.03 0.22 0.55 -0.75 4.29 4.27 1p7tB1 ASN 584 H -0.07 -0.01 0.02 -0.55 8.53 7.93 1p7tB1 ASN 584 HA -0.10 0.14 0.42 -0.75 4.76 4.47 1p7tB1 ALA 585 H -0.38 -0.09 -0.07 -0.55 8.40 7.31 1p7tB1 ALA 585 HA -1.00 -0.08 0.17 -0.75 4.34 2.66 1p7tB1 ALA 585 HB3 -0.30 0.15 0.10 -0.04 1.41 1.31 1p7tB1 ASN 586 H -0.63 -0.00 -0.07 -0.55 8.53 7.28 1p7tB1 ASN 586 HA -0.29 0.27 0.82 -0.75 4.76 4.80 1p7tB1 TRP 587 H -0.24 0.27 -0.05 -0.55 7.97 7.40 1p7tB1 TRP 587 HA 0.02 0.14 0.93 -0.75 4.62 4.95 1p7tB1 TRP 587 HB2 -0.08 0.08 0.01 -0.04 3.23 3.20 1p7tB1 TRP 587 HB3 0.05 -0.07 0.00 -0.04 3.23 3.17 1p7tB1 TRP 587 HD1 0.09 -0.01 -0.01 -0.04 7.22 7.25 1p7tB1 TRP 587 HE1 0.16 -0.04 -0.03 -0.04 10.20 10.25 1p7tB1 TRP 587 HE3 -0.42 0.04 -0.04 -0.04 7.59 7.14 1p7tB1 TRP 587 HZ2 0.26 -0.11 -0.02 -0.04 7.44 7.53 1p7tB1 TRP 587 HZ3 -0.63 0.10 -0.04 -0.04 7.13 6.52 1p7tB1 TRP 587 HH2 0.14 0.24 -0.14 -0.04 7.19 7.39 1p7tB1 SER 588 H 0.23 0.07 0.20 -0.55 8.46 8.42 1p7tB1 SER 588 HA 0.08 0.23 0.53 -0.75 4.49 4.58 1p7tB1 SER 588 HB2 0.07 0.05 0.16 -0.04 3.95 4.20 1p7tB1 SER 588 HB3 0.09 0.16 0.15 -0.04 3.93 4.29 1p7tB1 ALA 589 H 0.07 0.24 0.20 -0.55 8.40 8.36 1p7tB1 ALA 589 HA 0.07 0.18 0.35 -0.75 4.34 4.19 1p7tB1 ALA 589 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 1p7tB1 GLN 590 H 0.07 0.05 -0.26 -0.55 8.47 7.78 1p7tB1 GLN 590 HA 0.05 0.12 0.47 -0.75 4.36 4.25 1p7tB1 GLU 591 H 0.12 0.07 -0.21 -0.55 8.60 8.04 1p7tB1 GLU 591 HA 0.08 0.07 0.43 -0.75 4.29 4.12 1p7tB1 GLU 591 HB2 0.26 0.12 0.15 -0.04 2.09 2.57 1p7tB1 GLU 591 HB3 0.16 0.03 0.00 -0.04 1.99 2.14 1p7tB1 GLU 591 HG2 0.14 0.07 0.06 -0.04 2.34 2.57 1p7tB1 GLU 591 HG3 0.14 -0.09 0.10 -0.04 2.34 2.45 1p7tB1 ILE 592 H 0.13 0.55 -0.26 -0.55 8.25 8.12 1p7tB1 ILE 592 HA 0.26 0.01 0.41 -0.75 4.18 4.10 1p7tB1 ILE 592 HB 0.10 0.09 0.13 -0.04 1.89 2.17 1p7tB1 ILE 592 HG12 -0.23 -0.01 -0.00 -0.04 1.49 1.20 1p7tB1 ILE 592 HG13 0.20 -0.09 -0.08 -0.04 1.21 1.21 1p7tB1 ILE 592 HG23 0.11 0.01 -0.12 -0.04 0.93 0.89 1p7tB1 ILE 592 HD13 0.09 0.03 -0.07 -0.04 0.88 0.89 1p7tB1 GLN 593 H 0.08 0.57 -0.14 -0.55 8.47 8.43 1p7tB1 GLN 593 HA 0.06 0.02 0.42 -0.75 4.36 4.11 1p7tB1 GLN 593 HB2 0.05 0.10 0.14 -0.04 2.15 2.40 1p7tB1 GLN 593 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 1p7tB1 GLN 593 HG2 0.03 0.01 -0.00 -0.04 2.40 2.40 1p7tB1 GLN 593 HG3 0.02 -0.06 -0.05 -0.04 2.39 2.26 1p7tB1 GLN 593 HE21 0.03 0.04 0.01 -0.04 6.97 7.01 1p7tB1 GLN 593 HE22 0.02 -0.05 0.04 -0.04 7.69 7.65 1p7tB1 GLN 594 H 0.04 0.56 -0.15 -0.55 8.47 8.38 1p7tB1 GLN 594 HA -0.02 0.02 0.39 -0.75 4.36 3.99 1p7tB1 GLN 594 HB2 0.02 0.08 0.13 -0.04 2.15 2.35 1p7tB1 GLN 594 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 1p7tB1 GLN 594 HG2 -0.03 -0.06 -0.20 -0.04 2.40 2.07 1p7tB1 GLN 594 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 1p7tB1 GLN 594 HE21 0.16 0.02 -0.04 -0.04 6.97 7.06 1p7tB1 GLN 594 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 1p7tB1 GLU 595 H -0.01 0.65 -0.14 -0.55 8.60 8.56 1p7tB1 GLU 595 HA -0.19 -0.04 0.49 -0.75 4.29 3.78 1p7tB1 GLU 595 HB2 -0.18 0.02 0.14 -0.04 2.09 2.03 1p7tB1 GLU 595 HB3 -0.08 0.18 0.16 -0.04 1.99 2.21 1p7tB1 GLU 595 HG2 -1.61 0.07 -0.03 -0.04 2.34 0.73 1p7tB1 GLU 595 HG3 -0.75 0.01 -0.17 -0.04 2.34 1.39 1p7tB1 LEU 596 H -0.01 0.60 -0.22 -0.55 8.37 8.20 1p7tB1 LEU 596 HA -0.11 -0.00 0.38 -0.75 4.35 3.87 1p7tB1 LEU 596 HB2 0.08 0.03 0.06 -0.04 1.64 1.76 1p7tB1 LEU 596 HB3 0.04 0.09 0.19 -0.04 1.64 1.91 1p7tB1 LEU 596 HG -0.02 -0.01 -0.26 -0.04 1.64 1.31 1p7tB1 LEU 596 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1p7tB1 LEU 596 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 1p7tB1 ASP 597 H -0.03 0.88 0.12 -0.55 8.40 8.82 1p7tB1 ASP 597 HA -0.04 -0.01 0.47 -0.75 4.63 4.30 1p7tB1 ASP 597 HB2 -0.04 0.04 0.13 -0.04 2.71 2.80 1p7tB1 ASP 597 HB3 -0.04 -0.03 0.00 -0.04 2.70 2.60 1p7tB1 ASN 598 H -0.10 0.65 -0.20 -0.55 8.53 8.34 1p7tB1 ASN 598 HA -0.10 0.00 0.53 -0.75 4.76 4.43 1p7tB1 ASN 598 HB2 -0.13 0.09 0.18 -0.04 2.88 2.98 1p7tB1 ASN 598 HB3 -0.15 0.13 0.14 -0.04 2.79 2.86 1p7tB1 ASN 598 HD21 -0.08 -0.03 -0.01 -0.04 7.03 6.87 1p7tB1 ASN 598 HD22 -0.13 0.05 -0.04 -0.04 7.74 7.58 1p7tB1 ASN 599 H -0.16 0.58 -0.07 -0.55 8.53 8.34 1p7tB1 ASN 599 HA -0.15 0.00 0.59 -0.75 4.76 4.45 1p7tB1 ASN 599 HB2 -0.18 0.09 0.16 -0.04 2.88 2.91 1p7tB1 ASN 599 HB3 -0.17 -0.01 0.06 -0.04 2.79 2.63 1p7tB1 ASN 599 HD21 -0.78 -0.13 0.01 -0.04 7.03 6.08 1p7tB1 ASN 599 HD22 -0.34 0.02 -0.04 -0.04 7.74 7.34 1p7tB1 VAL 600 H -0.10 0.79 -0.03 -0.55 8.24 8.35 1p7tB1 VAL 600 HA -0.11 0.01 0.38 -0.75 4.13 3.64 1p7tB1 VAL 600 HB -0.07 0.10 0.14 -0.04 2.12 2.26 1p7tB1 VAL 600 HG13 -0.07 -0.02 -0.27 -0.04 0.97 0.57 1p7tB1 VAL 600 HG23 -0.11 0.01 -0.01 -0.04 0.95 0.80 1p7tB1 GLN 601 H -0.06 0.66 -0.14 -0.55 8.47 8.38 1p7tB1 GLN 601 HA -0.02 -0.03 0.32 -0.75 4.36 3.88 1p7tB1 GLN 601 HB2 -0.06 0.13 0.29 -0.04 2.15 2.46 1p7tB1 GLN 601 HB3 -0.04 0.03 -0.09 -0.04 2.02 1.88 1p7tB1 GLN 601 HG2 -0.02 -0.07 0.04 -0.04 2.40 2.32 1p7tB1 GLN 601 HG3 -0.05 -0.05 -0.04 -0.04 2.39 2.21 1p7tB1 GLN 601 HE21 -0.05 0.21 -0.42 -0.04 6.97 6.67 1p7tB1 GLN 601 HE22 -0.07 -0.11 -0.17 -0.04 7.69 7.30 1p7tB1 GLY 602 H -0.06 0.44 -0.27 -0.55 8.43 7.99 1p7tB1 GLY 602 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 1p7tB1 GLY 602 HA3 -0.05 0.01 0.24 -0.51 4.01 3.70 1p7tB1 ILE 603 H -0.05 0.45 -0.23 -0.55 8.25 7.87 1p7tB1 ILE 603 HA 0.02 -0.01 0.39 -0.75 4.18 3.82 1p7tB1 ILE 603 HB -0.09 0.08 0.20 -0.04 1.89 2.03 1p7tB1 ILE 603 HG12 -0.07 -0.07 0.02 -0.04 1.49 1.33 1p7tB1 ILE 603 HG13 -0.09 0.13 0.06 -0.04 1.21 1.27 1p7tB1 ILE 603 HG23 -0.11 -0.00 -0.16 -0.04 0.93 0.62 1p7tB1 ILE 603 HD13 -0.13 -0.03 -0.27 -0.04 0.88 0.42 1p7tB1 LEU 604 H -0.04 0.74 -0.00 -0.55 8.37 8.53 1p7tB1 LEU 604 HA -0.03 -0.04 0.33 -0.75 4.35 3.86 1p7tB1 LEU 604 HB2 0.01 0.18 0.04 -0.04 1.64 1.84 1p7tB1 LEU 604 HB3 0.07 -0.04 -0.11 -0.04 1.64 1.51 1p7tB1 LEU 604 HG -0.11 0.01 0.00 -0.04 1.64 1.51 1p7tB1 LEU 604 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.81 1p7tB1 LEU 604 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.67 1p7tB1 GLY 605 H 0.04 0.52 -0.34 -0.55 8.43 8.10 1p7tB1 GLY 605 HA2 0.08 -0.01 0.27 -0.51 4.01 3.84 1p7tB1 GLY 605 HA3 0.07 0.10 0.24 -0.51 4.01 3.90 1p7tB1 TYR 606 H 0.17 0.38 -0.45 -0.55 8.29 7.84 1p7tB1 TYR 606 HA 0.08 0.13 0.48 -0.75 4.56 4.50 1p7tB1 TYR 606 HB2 0.02 0.03 0.01 -0.04 3.06 3.08 1p7tB1 TYR 606 HB3 -0.00 0.03 0.13 -0.04 2.98 3.10 1p7tB1 TYR 606 HD2 0.03 0.04 -0.18 -0.04 7.15 6.99 1p7tB1 TYR 606 HE2 0.03 0.07 -0.55 -0.04 6.85 6.36 1p7tB1 VAL 607 H 0.06 0.73 0.08 -0.55 8.24 8.56 1p7tB1 VAL 607 HA -0.14 -0.03 0.42 -0.75 4.13 3.62 1p7tB1 VAL 607 HB -0.04 0.04 0.06 -0.04 2.12 2.14 1p7tB1 VAL 607 HG13 -0.10 -0.04 -0.07 -0.04 0.97 0.72 1p7tB1 VAL 607 HG23 -0.03 0.04 0.01 -0.04 0.95 0.93 1p7tB1 VAL 608 H 0.05 0.61 -0.19 -0.55 8.24 8.16 1p7tB1 VAL 608 HA 0.05 -0.04 0.32 -0.75 4.13 3.71 1p7tB1 VAL 608 HB 0.12 0.03 0.05 -0.04 2.12 2.29 1p7tB1 VAL 608 HG13 0.23 0.04 -0.11 -0.04 0.97 1.10 1p7tB1 VAL 608 HG23 0.08 -0.02 -0.05 -0.04 0.95 0.92 1p7tB1 ARG 609 H 0.05 0.33 -0.41 -0.55 8.46 7.88 1p7tB1 ARG 609 HA 0.07 0.05 0.36 -0.75 4.34 4.07 1p7tB1 ARG 609 HB2 0.02 0.16 0.09 -0.04 1.90 2.14 1p7tB1 ARG 609 HB3 0.01 -0.09 0.02 -0.04 1.80 1.70 1p7tB1 ARG 609 HG2 0.11 -0.03 -0.04 -0.04 1.67 1.67 1p7tB1 ARG 609 HG3 0.12 0.01 -0.02 -0.04 1.67 1.74 1p7tB1 ARG 609 HD2 0.05 0.05 -0.01 -0.04 3.22 3.27 1p7tB1 ARG 609 HD3 0.06 -0.01 0.00 -0.04 3.22 3.23 1p7tB1 TRP 610 H 0.04 0.40 -0.14 -0.55 7.97 7.72 1p7tB1 TRP 610 HA -0.15 0.05 0.39 -0.75 4.62 4.16 1p7tB1 TRP 610 HB2 -0.62 0.21 0.06 -0.04 3.23 2.83 1p7tB1 TRP 610 HB3 -0.22 -0.07 0.07 -0.04 3.23 2.96 1p7tB1 TRP 610 HD1 -0.39 0.12 -0.09 -0.04 7.22 6.82 1p7tB1 TRP 610 HE1 0.14 0.06 -0.19 -0.04 10.20 10.17 1p7tB1 TRP 610 HE3 -0.04 0.10 -0.39 -0.04 7.59 7.22 1p7tB1 TRP 610 HZ2 0.10 0.08 -0.02 -0.04 7.44 7.56 1p7tB1 TRP 610 HZ3 -0.09 0.06 -0.24 -0.04 7.13 6.82 1p7tB1 TRP 610 HH2 -0.29 -0.03 -0.14 -0.04 7.19 6.68 1p7tB1 VAL 611 H 0.19 0.83 0.10 -0.55 8.24 8.80 1p7tB1 VAL 611 HA 0.34 -0.01 0.45 -0.75 4.13 4.16 1p7tB1 VAL 611 HB 0.09 0.05 0.16 -0.04 2.12 2.38 1p7tB1 VAL 611 HG13 0.16 0.01 -0.13 -0.04 0.97 0.97 1p7tB1 VAL 611 HG23 0.16 -0.04 0.03 -0.04 0.95 1.06 1p7tB1 GLU 612 H 0.06 0.47 -0.01 -0.55 8.60 8.57 1p7tB1 GLU 612 HA 0.03 0.18 0.78 -0.75 4.29 4.52 1p7tB1 GLU 612 HB2 -0.02 0.14 0.18 -0.04 2.09 2.35 1p7tB1 GLU 612 HB3 -0.04 0.01 0.20 -0.04 1.99 2.12 1p7tB1 GLU 612 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 1p7tB1 GLU 612 HG3 0.04 -0.10 -0.00 -0.04 2.34 2.24 1p7tB1 GLN 613 H 0.00 0.14 -0.28 -0.55 8.47 7.79 1p7tB1 GLN 613 HA -0.02 0.30 1.11 -0.75 4.36 5.00 1p7tB1 GLN 613 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 1p7tB1 GLN 613 HB3 -0.03 -0.08 0.13 -0.04 2.02 1.99 1p7tB1 GLN 613 HG2 0.01 0.15 0.04 -0.04 2.40 2.55 1p7tB1 GLN 613 HG3 0.03 -0.05 -0.30 -0.04 2.39 2.03 1p7tB1 GLN 613 HE21 0.15 -0.05 -0.13 -0.04 6.97 6.90 1p7tB1 GLN 613 HE22 0.19 0.01 -0.17 -0.04 7.69 7.68 1p7tB1 GLY 614 H -0.07 0.12 -0.11 -0.55 8.43 7.82 1p7tB1 GLY 614 HA2 -0.34 0.12 0.37 -0.51 4.01 3.66 1p7tB1 GLY 614 HA3 -0.21 -0.02 0.40 -0.51 4.01 3.67 1p7tB1 ILE 615 H -0.18 0.63 0.04 -0.55 8.25 8.19 1p7tB1 ILE 615 HA -0.21 0.06 0.79 -0.75 4.18 4.06 1p7tB1 ILE 615 HB -0.06 -0.03 -0.06 -0.04 1.89 1.71 1p7tB1 ILE 615 HG12 -0.11 -0.01 -0.09 -0.04 1.49 1.24 1p7tB1 ILE 615 HG13 -0.09 0.11 -0.36 -0.04 1.21 0.83 1p7tB1 ILE 615 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1p7tB1 ILE 615 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 1p7tB1 GLY 616 H -0.23 0.13 0.09 -0.55 8.43 7.88 1p7tB1 GLY 616 HA2 -0.23 0.07 0.04 -0.51 4.01 3.37 1p7tB1 GLY 616 HA3 -0.09 -0.05 -0.28 -0.51 4.01 3.08 1p7tB1 SER 618 HA 0.10 -0.09 0.26 -0.75 4.49 4.01 1p7tB1 SER 618 HB2 0.26 -0.05 -0.12 -0.04 3.95 4.00 1p7tB1 SER 618 HB3 0.11 0.06 -0.09 -0.04 3.93 3.97 1p7tB1 LYS 619 H 0.08 0.13 0.10 -0.55 8.42 8.17 1p7tB1 LYS 619 HA 0.05 0.20 0.74 -0.75 4.32 4.56 1p7tB1 LYS 619 HB2 0.07 -0.04 0.07 -0.04 1.87 1.93 1p7tB1 LYS 619 HB3 0.05 0.02 0.11 -0.04 1.79 1.93 1p7tB1 LYS 619 HG2 0.04 -0.02 -0.38 -0.04 1.46 1.06 1p7tB1 LYS 619 HG3 0.06 -0.05 -0.22 -0.04 1.46 1.21 1p7tB1 LYS 619 HD2 0.05 0.04 -0.10 -0.04 1.69 1.64 1p7tB1 LYS 619 HD3 0.05 -0.09 -0.13 -0.04 1.68 1.47 1p7tB1 LYS 619 HE2 0.07 -0.06 -0.08 -0.04 2.99 2.88 1p7tB1 LYS 619 HE3 0.07 0.03 -0.04 -0.04 2.99 3.01 1p7tB1 VAL 620 H 0.03 1.03 0.33 -0.55 8.24 9.08 1p7tB1 VAL 620 HA 0.03 0.27 1.01 -0.75 4.13 4.68 1p7tB1 VAL 620 HB 0.03 -0.10 -0.02 -0.04 2.12 1.99 1p7tB1 VAL 620 HG13 0.02 0.02 -0.14 -0.04 0.97 0.84 1p7tB1 VAL 620 HG23 0.11 0.03 -0.45 -0.04 0.95 0.59 1p7tB1 PRO 621 HA 0.01 0.13 0.27 -0.51 4.44 4.33 1p7tB1 PRO 621 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 1p7tB1 PRO 621 HB3 0.01 0.04 -0.16 -0.04 2.02 1.86 1p7tB1 PRO 621 HG2 -0.00 0.06 0.04 -0.04 2.03 2.09 1p7tB1 PRO 621 HG3 0.01 0.04 -0.01 -0.04 2.03 2.03 1p7tB1 PRO 621 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1p7tB1 PRO 621 HD3 0.01 0.25 0.13 -0.04 3.65 4.01 1p7tB1 ASP 622 H -0.01 0.59 0.26 -0.55 8.40 8.69 1p7tB1 ASP 622 HA -0.05 0.24 0.66 -0.75 4.63 4.73 1p7tB1 ASP 622 HB2 -0.06 -0.16 0.24 -0.04 2.71 2.69 1p7tB1 ASP 622 HB3 -0.03 0.13 0.14 -0.04 2.70 2.89 1p7tB1 ILE 623 H -0.16 0.15 0.17 -0.55 8.25 7.86 1p7tB1 ILE 623 HA -0.15 0.17 0.44 -0.75 4.18 3.89 1p7tB1 ILE 623 HB -0.23 -0.03 0.19 -0.04 1.89 1.79 1p7tB1 ILE 623 HG12 -0.20 0.02 0.03 -0.04 1.49 1.30 1p7tB1 ILE 623 HG13 -0.13 0.05 0.04 -0.04 1.21 1.13 1p7tB1 ILE 623 HG23 -0.92 -0.02 -0.12 -0.04 0.93 -0.17 1p7tB1 ILE 623 HD13 -0.11 -0.02 0.02 -0.04 0.88 0.73 1p7tB1 HIS 624 H -0.20 0.02 -0.23 -0.55 8.41 7.45 1p7tB1 HIS 624 HA -0.01 0.35 0.94 -0.75 4.63 5.15 1p7tB1 HIS 624 HB2 -0.01 -0.05 0.06 -0.04 3.26 3.22 1p7tB1 HIS 624 HB3 -0.00 0.07 0.14 -0.04 3.20 3.36 1p7tB1 HIS 624 HD2 -0.00 0.07 -0.08 -0.04 6.97 6.91 1p7tB1 HIS 624 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 1p7tB1 ASN 625 H -0.04 0.46 -1.02 -0.55 8.53 7.38 1p7tB1 ASN 625 HA 0.00 0.20 0.17 -0.75 4.76 4.38 1p7tB1 ASN 625 HB2 0.02 0.00 -0.31 -0.04 2.88 2.55 1p7tB1 ASN 625 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 1p7tB1 ASN 625 HD21 0.00 0.04 -0.01 -0.04 7.03 7.01 1p7tB1 ASN 625 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 1p7tB1 VAL 626 H 0.05 -0.12 -0.48 -0.55 8.24 7.14 1p7tB1 VAL 626 HA 0.04 0.18 0.69 -0.75 4.13 4.28 1p7tB1 VAL 626 HB 0.05 -0.13 0.01 -0.04 2.12 2.00 1p7tB1 VAL 626 HG13 0.01 0.00 -0.18 -0.04 0.97 0.77 1p7tB1 VAL 626 HG23 0.06 0.06 -0.11 -0.04 0.95 0.92 1p7tB1 ALA 627 H 0.03 0.16 0.08 -0.55 8.40 8.12 1p7tB1 ALA 627 HA 0.02 0.13 0.36 -0.75 4.34 4.09 1p7tB1 ALA 627 HB3 0.04 0.01 -0.05 -0.04 1.41 1.36 1p7tB1 LEU 628 H 0.00 0.70 0.18 -0.55 8.37 8.71 1p7tB1 LEU 628 HA -0.03 0.21 0.97 -0.75 4.35 4.74 1p7tB1 LEU 628 HB2 -0.03 0.07 0.02 -0.04 1.64 1.67 1p7tB1 LEU 628 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.54 1p7tB1 LEU 628 HG -0.02 0.15 0.03 -0.04 1.64 1.76 1p7tB1 LEU 628 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 1p7tB1 LEU 628 HD23 -0.06 -0.02 -0.27 -0.04 0.89 0.51 1p7tB1 MET 629 H -0.03 0.46 0.31 -0.55 8.47 8.66 1p7tB1 MET 629 HA 0.03 0.21 0.60 -0.75 4.52 4.61 1p7tB1 MET 629 HB2 0.05 -0.02 0.03 -0.04 2.15 2.17 1p7tB1 MET 629 HB3 0.01 -0.02 0.20 -0.04 2.03 2.17 1p7tB1 MET 629 HG2 0.01 -0.11 -0.36 -0.04 2.63 2.13 1p7tB1 MET 629 HG3 0.05 0.16 -0.10 -0.04 2.56 2.63 1p7tB1 MET 629 HE3 0.07 -0.05 -0.15 -0.04 2.10 1.93 1p7tB1 GLU 630 H 0.03 1.13 0.49 -0.55 8.60 9.70 1p7tB1 GLU 630 HA -0.18 -0.05 1.00 -0.75 4.29 4.31 1p7tB1 GLU 630 HB2 0.08 0.17 0.10 -0.04 2.09 2.40 1p7tB1 GLU 630 HB3 -0.39 -0.09 0.01 -0.04 1.99 1.48 1p7tB1 GLU 630 HG2 -0.02 0.04 -0.31 -0.04 2.34 2.01 1p7tB1 GLU 630 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 1p7tB1 ASP 631 H -0.37 -0.05 0.19 -0.55 8.40 7.63 1p7tB1 ASP 631 HA -0.21 0.50 0.56 -0.75 4.63 4.72 1p7tB1 ASP 631 HB2 0.10 0.14 0.02 -0.04 2.71 2.94 1p7tB1 ASP 631 HB3 0.04 0.21 -0.14 -0.04 2.70 2.77 1p7tB1 ARG 632 H 0.12 0.47 0.20 -0.55 8.46 8.70 1p7tB1 ARG 632 HA 0.00 0.15 0.44 -0.75 4.34 4.19 1p7tB1 ARG 632 HB2 0.12 -0.09 0.18 -0.04 1.90 2.07 1p7tB1 ARG 632 HB3 0.06 -0.08 -0.00 -0.04 1.80 1.74 1p7tB1 ARG 632 HG2 0.12 0.03 -0.01 -0.04 1.67 1.77 1p7tB1 ARG 632 HG3 0.39 0.32 0.10 -0.04 1.67 2.43 1p7tB1 ARG 632 HD2 -0.01 -0.16 -0.06 -0.04 3.22 2.94 1p7tB1 ARG 632 HD3 0.05 0.10 -0.07 -0.04 3.22 3.26 1p7tB1 ALA 633 H -0.01 0.09 -0.15 -0.55 8.40 7.77 1p7tB1 ALA 633 HA -0.03 0.12 0.39 -0.75 4.34 4.07 1p7tB1 ALA 633 HB3 -0.05 -0.01 0.00 -0.04 1.41 1.31 1p7tB1 THR 634 H -0.16 0.08 -0.18 -0.55 8.28 7.46 1p7tB1 THR 634 HA -0.14 0.05 0.46 -0.75 4.39 4.00 1p7tB1 THR 634 HB -0.15 0.06 0.09 -0.04 4.32 4.28 1p7tB1 THR 634 HG23 -0.14 0.05 0.08 -0.04 1.22 1.16 1p7tB1 LEU 635 H -0.24 0.46 -0.20 -0.55 8.37 7.85 1p7tB1 LEU 635 HA -0.10 0.01 0.45 -0.75 4.35 3.96 1p7tB1 LEU 635 HB2 -0.11 0.04 0.05 -0.04 1.64 1.58 1p7tB1 LEU 635 HB3 -0.10 0.11 0.17 -0.04 1.64 1.78 1p7tB1 LEU 635 HG -0.05 0.03 -0.27 -0.04 1.64 1.31 1p7tB1 LEU 635 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1p7tB1 LEU 635 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1p7tB1 ARG 636 H -0.08 0.42 -0.21 -0.55 8.46 8.04 1p7tB1 ARG 636 HA -0.05 0.12 0.49 -0.75 4.34 4.14 1p7tB1 ARG 636 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.97 1p7tB1 ARG 636 HB3 -0.05 0.09 0.16 -0.04 1.80 1.96 1p7tB1 ARG 636 HG2 -0.07 0.00 -0.08 -0.04 1.67 1.47 1p7tB1 ARG 636 HG3 -0.05 0.24 -0.06 -0.04 1.67 1.75 1p7tB1 ARG 636 HD2 0.10 -0.16 -0.05 -0.04 3.22 3.07 1p7tB1 ARG 636 HD3 -0.02 -0.07 0.05 -0.04 3.22 3.14 1p7tB1 ILE 637 H -0.08 0.34 -0.21 -0.55 8.25 7.75 1p7tB1 ILE 637 HA -0.05 0.06 0.46 -0.75 4.18 3.90 1p7tB1 ILE 637 HB -0.10 0.10 0.22 -0.04 1.89 2.08 1p7tB1 ILE 637 HG12 -0.05 -0.04 -0.04 -0.04 1.49 1.32 1p7tB1 ILE 637 HG13 -0.08 0.11 0.08 -0.04 1.21 1.28 1p7tB1 ILE 637 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 1p7tB1 ILE 637 HD13 -0.12 -0.03 0.04 -0.04 0.88 0.74 1p7tB1 SER 638 H -0.10 0.56 0.06 -0.55 8.46 8.43 1p7tB1 SER 638 HA -0.12 -0.03 0.40 -0.75 4.49 4.00 1p7tB1 SER 638 HB2 -0.10 0.03 0.11 -0.04 3.95 3.96 1p7tB1 SER 638 HB3 -0.12 0.02 0.04 -0.04 3.93 3.83 1p7tB1 SER 639 H -0.08 0.55 -0.16 -0.55 8.46 8.22 1p7tB1 SER 639 HA -0.11 -0.04 0.45 -0.75 4.49 4.03 1p7tB1 SER 639 HB2 -0.08 0.25 0.05 -0.04 3.95 4.12 1p7tB1 SER 639 HB3 -0.09 -0.12 0.06 -0.04 3.93 3.74 1p7tB1 GLN 640 H -0.05 0.50 -0.18 -0.55 8.47 8.19 1p7tB1 GLN 640 HA -0.02 0.03 0.34 -0.75 4.36 3.96 1p7tB1 GLN 640 HB2 -0.03 0.09 0.25 -0.04 2.15 2.42 1p7tB1 GLN 640 HB3 -0.00 -0.06 -0.01 -0.04 2.02 1.90 1p7tB1 GLN 640 HG2 -0.04 0.11 0.16 -0.04 2.40 2.59 1p7tB1 GLN 640 HG3 -0.01 0.00 0.07 -0.04 2.39 2.42 1p7tB1 GLN 640 HE21 0.07 0.42 -0.03 -0.04 6.97 7.38 1p7tB1 GLN 640 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1p7tB1 HIS 641 H -0.02 0.53 -0.19 -0.55 8.41 8.19 1p7tB1 HIS 641 HA -0.17 0.03 0.34 -0.75 4.63 4.07 1p7tB1 HIS 641 HB2 -0.22 0.12 0.12 -0.04 3.26 3.24 1p7tB1 HIS 641 HB3 -0.32 0.02 0.13 -0.04 3.20 3.00 1p7tB1 HIS 641 HD2 -0.19 0.03 -0.01 -0.04 6.97 6.76 1p7tB1 HIS 641 HE1 -2.33 -0.04 -0.11 -0.04 7.75 5.23 1p7tB1 ILE 642 H -0.09 0.66 -0.02 -0.55 8.25 8.25 1p7tB1 ILE 642 HA -0.08 -0.03 0.49 -0.75 4.18 3.81 1p7tB1 ILE 642 HB -0.15 0.13 0.14 -0.04 1.89 1.98 1p7tB1 ILE 642 HG12 -0.14 -0.09 0.02 -0.04 1.49 1.23 1p7tB1 ILE 642 HG13 -0.14 0.28 0.12 -0.04 1.21 1.43 1p7tB1 ILE 642 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.67 1p7tB1 ILE 642 HD13 -0.15 -0.04 -0.11 -0.04 0.88 0.54 1p7tB1 ALA 643 H -0.08 0.70 -0.05 -0.55 8.40 8.43 1p7tB1 ALA 643 HA -0.03 -0.01 0.40 -0.75 4.34 3.94 1p7tB1 ALA 643 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 1p7tB1 ASN 644 H -0.04 0.60 -0.32 -0.55 8.53 8.22 1p7tB1 ASN 644 HA 0.06 0.06 0.35 -0.75 4.76 4.48 1p7tB1 ASN 644 HB2 0.01 0.04 0.10 -0.04 2.88 2.99 1p7tB1 ASN 644 HB3 -0.09 0.08 0.21 -0.04 2.79 2.95 1p7tB1 ASN 644 HD21 0.12 0.48 0.18 -0.04 7.03 7.77 1p7tB1 ASN 644 HD22 0.13 0.02 0.12 -0.04 7.74 7.97 1p7tB1 TRP 645 H 0.18 0.59 0.02 -0.55 7.97 8.21 1p7tB1 TRP 645 HA 0.01 0.02 0.44 -0.75 4.62 4.34 1p7tB1 TRP 645 HB2 -0.07 0.10 0.18 -0.04 3.23 3.39 1p7tB1 TRP 645 HB3 -0.04 -0.12 -0.06 -0.04 3.23 2.97 1p7tB1 TRP 645 HD1 -0.14 -0.06 -0.09 -0.04 7.22 6.89 1p7tB1 TRP 645 HE1 -0.05 0.42 -0.04 -0.04 10.20 10.48 1p7tB1 TRP 645 HE3 -0.10 -0.01 -0.09 -0.04 7.59 7.35 1p7tB1 TRP 645 HZ2 -1.38 -0.01 -0.11 -0.04 7.44 5.91 1p7tB1 TRP 645 HZ3 -0.28 0.00 0.06 -0.04 7.13 6.87 1p7tB1 TRP 645 HH2 -1.15 -0.09 -0.06 -0.04 7.19 5.84 1p7tB1 LEU 646 H 0.14 0.78 -0.17 -0.55 8.37 8.58 1p7tB1 LEU 646 HA 0.09 0.01 0.47 -0.75 4.35 4.16 1p7tB1 LEU 646 HB2 0.05 0.22 0.17 -0.04 1.64 2.03 1p7tB1 LEU 646 HB3 0.08 -0.04 -0.06 -0.04 1.64 1.58 1p7tB1 LEU 646 HG 0.07 -0.03 -0.11 -0.04 1.64 1.53 1p7tB1 LEU 646 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1p7tB1 LEU 646 HD23 0.15 0.00 -0.29 -0.04 0.89 0.72 1p7tB1 ARG 647 H 0.00 0.87 0.07 -0.55 8.46 8.86 1p7tB1 ARG 647 HA -0.10 -0.05 0.44 -0.75 4.34 3.88 1p7tB1 ARG 647 HB2 -0.10 -0.06 0.11 -0.04 1.90 1.81 1p7tB1 ARG 647 HB3 -0.18 0.11 0.18 -0.04 1.80 1.87 1p7tB1 ARG 647 HG2 -0.27 0.01 -0.08 -0.04 1.67 1.29 1p7tB1 ARG 647 HG3 -0.82 0.05 -0.29 -0.04 1.67 0.57 1p7tB1 ARG 647 HD2 -0.16 -0.03 0.12 -0.04 3.22 3.11 1p7tB1 ARG 647 HD3 -0.10 -0.06 0.03 -0.04 3.22 3.05 1p7tB1 HIS 648 H -0.02 0.50 -0.27 -0.55 8.41 8.09 1p7tB1 HIS 648 HA -0.00 0.21 0.78 -0.75 4.63 4.86 1p7tB1 HIS 648 HB2 0.01 -0.06 0.04 -0.04 3.26 3.22 1p7tB1 HIS 648 HB3 -0.02 -0.04 0.17 -0.04 3.20 3.27 1p7tB1 HIS 648 HD2 0.04 -0.02 -0.16 -0.04 6.97 6.79 1p7tB1 HIS 648 HE1 -0.01 0.12 -0.16 -0.04 7.75 7.66 1p7tB1 GLY 649 H -0.00 0.42 -0.35 -0.55 8.43 7.95 1p7tB1 GLY 649 HA2 0.00 0.03 0.32 -0.51 4.01 3.86 1p7tB1 GLY 649 HA3 -0.00 0.04 0.40 -0.51 4.01 3.94 1p7tB1 ILE 650 H -0.05 0.52 -0.03 -0.55 8.25 8.14 1p7tB1 ILE 650 HA -0.14 0.09 0.56 -0.75 4.18 3.94 1p7tB1 ILE 650 HB -0.59 -0.08 0.06 -0.04 1.89 1.24 1p7tB1 ILE 650 HG12 -0.24 0.10 -0.03 -0.04 1.49 1.27 1p7tB1 ILE 650 HG13 -1.00 -0.06 0.02 -0.04 1.21 0.13 1p7tB1 ILE 650 HG23 -0.86 -0.04 0.05 -0.04 0.93 0.04 1p7tB1 ILE 650 HD13 -0.08 0.01 -0.07 -0.04 0.88 0.70 1p7tB1 LEU 651 H 0.04 0.39 -0.10 -0.55 8.37 8.16 1p7tB1 LEU 651 HA 0.06 0.16 0.93 -0.75 4.35 4.75 1p7tB1 LEU 651 HB2 0.14 0.03 -0.29 -0.04 1.64 1.48 1p7tB1 LEU 651 HB3 0.11 -0.04 -0.14 -0.04 1.64 1.53 1p7tB1 LEU 651 HG 0.32 -0.05 -0.45 -0.04 1.64 1.42 1p7tB1 LEU 651 HD13 0.27 0.00 -0.11 -0.04 0.93 1.05 1p7tB1 LEU 651 HD23 0.20 0.05 -0.13 -0.04 0.89 0.96 1p7tB1 THR 652 H 0.06 0.07 0.15 -0.55 8.28 8.01 1p7tB1 THR 652 HA 0.05 0.32 0.83 -0.75 4.39 4.84 1p7tB1 THR 652 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 1p7tB1 THR 652 HG23 0.03 0.06 -0.05 -0.04 1.22 1.22 1p7tB1 LYS 653 H 0.06 0.27 0.17 -0.55 8.42 8.36 1p7tB1 LYS 653 HA 0.29 0.12 0.32 -0.75 4.32 4.29 1p7tB1 LYS 653 HB2 0.08 0.13 0.12 -0.04 1.87 2.17 1p7tB1 LYS 653 HB3 -0.01 -0.00 0.18 -0.04 1.79 1.93 1p7tB1 GLU 654 H 0.03 0.14 -0.09 -0.55 8.60 8.14 1p7tB1 GLU 654 HA 0.03 0.09 0.32 -0.75 4.29 3.97 1p7tB1 GLN 655 H 0.06 0.11 -0.41 -0.55 8.47 7.68 1p7tB1 GLN 655 HA 0.05 0.04 0.38 -0.75 4.36 4.08 1p7tB1 GLN 655 HB2 0.05 -0.02 0.12 -0.04 2.15 2.26 1p7tB1 GLN 655 HB3 0.07 0.18 0.21 -0.04 2.02 2.44 1p7tB1 GLN 655 HG2 0.06 0.02 -0.19 -0.04 2.40 2.25 1p7tB1 GLN 655 HG3 0.05 -0.02 0.05 -0.04 2.39 2.43 1p7tB1 GLN 655 HE21 0.06 0.06 -0.01 -0.04 6.97 7.04 1p7tB1 GLN 655 HE22 0.06 -0.05 -0.02 -0.04 7.69 7.64 1p7tB1 VAL 656 H 0.11 0.52 -0.10 -0.55 8.24 8.22 1p7tB1 VAL 656 HA 0.03 0.01 0.34 -0.75 4.13 3.75 1p7tB1 VAL 656 HB 0.26 0.08 0.11 -0.04 2.12 2.53 1p7tB1 VAL 656 HG13 -0.26 -0.01 -0.15 -0.04 0.97 0.51 1p7tB1 VAL 656 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1p7tB1 GLN 657 H 0.17 0.81 -0.05 -0.55 8.47 8.85 1p7tB1 GLN 657 HA 0.14 0.03 0.46 -0.75 4.36 4.23 1p7tB1 GLN 657 HB2 0.08 0.01 0.04 -0.04 2.15 2.24 1p7tB1 GLN 657 HB3 0.06 0.06 0.10 -0.04 2.02 2.19 1p7tB1 GLN 657 HG2 0.03 0.00 -0.06 -0.04 2.40 2.33 1p7tB1 GLN 657 HG3 0.05 -0.04 -0.24 -0.04 2.39 2.12 1p7tB1 GLN 657 HE21 0.16 0.04 -0.02 -0.04 6.97 7.11 1p7tB1 GLN 657 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.65 1p7tB1 ALA 658 H 0.06 0.80 -0.07 -0.55 8.40 8.64 1p7tB1 ALA 658 HA 0.04 0.01 0.47 -0.75 4.34 4.10 1p7tB1 ALA 658 HB3 0.04 0.04 0.13 -0.04 1.41 1.57 1p7tB1 SER 659 H 0.03 0.65 -0.19 -0.55 8.46 8.40 1p7tB1 SER 659 HA 0.02 -0.01 0.46 -0.75 4.49 4.20 1p7tB1 SER 659 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1p7tB1 SER 659 HB3 -0.01 0.14 0.15 -0.04 3.93 4.17 1p7tB1 LEU 660 H -0.02 0.62 -0.04 -0.55 8.37 8.39 1p7tB1 LEU 660 HA -0.07 -0.02 0.36 -0.75 4.35 3.87 1p7tB1 LEU 660 HB2 -0.04 0.14 0.22 -0.04 1.64 1.92 1p7tB1 LEU 660 HB3 -0.26 -0.02 -0.01 -0.04 1.64 1.31 1p7tB1 LEU 660 HG -0.16 0.02 0.05 -0.04 1.64 1.51 1p7tB1 LEU 660 HD13 -0.16 -0.01 -0.05 -0.04 0.93 0.67 1p7tB1 LEU 660 HD23 -0.40 -0.01 -0.05 -0.04 0.89 0.39 1p7tB1 GLU 661 H 0.02 0.52 -0.35 -0.55 8.60 8.25 1p7tB1 GLU 661 HA -0.25 -0.02 0.30 -0.75 4.29 3.56 1p7tB1 GLU 661 HB2 0.04 0.14 0.22 -0.04 2.09 2.45 1p7tB1 GLU 661 HB3 0.11 -0.04 -0.00 -0.04 1.99 2.02 1p7tB1 GLU 661 HG2 0.18 -0.09 0.04 -0.04 2.34 2.43 1p7tB1 GLU 661 HG3 -0.22 -0.00 0.01 -0.04 2.34 2.08 1p7tB1 ASN 662 H 0.06 0.63 -0.03 -0.55 8.53 8.64 1p7tB1 ASN 662 HA 0.10 0.04 0.56 -0.75 4.76 4.71 1p7tB1 ASN 662 HB2 0.05 0.11 0.15 -0.04 2.88 3.15 1p7tB1 ASN 662 HB3 0.04 0.00 0.11 -0.04 2.79 2.90 1p7tB1 ASN 662 HD21 0.04 -0.01 0.02 -0.04 7.03 7.04 1p7tB1 ASN 662 HD22 0.06 0.00 0.03 -0.04 7.74 7.79 1p7tB1 MET 663 H 0.05 0.92 0.07 -0.55 8.47 8.96 1p7tB1 MET 663 HA 0.04 0.03 0.46 -0.75 4.52 4.29 1p7tB1 MET 663 HB2 0.01 0.08 0.00 -0.04 2.15 2.20 1p7tB1 MET 663 HB3 0.01 -0.04 -0.06 -0.04 2.03 1.90 1p7tB1 MET 663 HG2 0.00 0.12 0.10 -0.04 2.63 2.81 1p7tB1 MET 663 HG3 -0.02 -0.00 0.07 -0.04 2.56 2.56 1p7tB1 MET 663 HE3 0.02 0.01 -0.12 -0.04 2.10 1.96 1p7tB1 ALA 664 H 0.15 0.51 -0.37 -0.55 8.40 8.14 1p7tB1 ALA 664 HA 0.20 0.01 0.39 -0.75 4.34 4.18 1p7tB1 ALA 664 HB3 0.46 0.08 0.08 -0.04 1.41 1.99 1p7tB1 LYS 665 H 0.14 0.47 -0.37 -0.55 8.42 8.11 1p7tB1 LYS 665 HA 0.09 -0.03 0.45 -0.75 4.32 4.07 1p7tB1 LYS 665 HB2 0.06 0.07 0.01 -0.04 1.87 1.96 1p7tB1 LYS 665 HB3 0.05 -0.04 0.12 -0.04 1.79 1.87 1p7tB1 LYS 665 HG2 0.15 -0.12 0.12 -0.04 1.46 1.58 1p7tB1 LYS 665 HG3 0.10 0.48 0.29 -0.04 1.46 2.30 1p7tB1 VAL 666 H 0.06 0.40 -0.34 -0.55 8.24 7.82 1p7tB1 VAL 666 HA 0.02 0.08 0.60 -0.75 4.13 4.08 1p7tB1 VAL 666 HB 0.03 0.23 0.23 -0.04 2.12 2.57 1p7tB1 VAL 666 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.85 1p7tB1 VAL 666 HG23 0.02 -0.00 0.04 -0.04 0.95 0.96 1p7tB1 VAL 667 H 0.07 0.38 -0.06 -0.55 8.24 8.07 1p7tB1 VAL 667 HA 0.01 0.10 0.33 -0.75 4.13 3.81 1p7tB1 VAL 667 HB 0.12 0.01 0.10 -0.04 2.12 2.31 1p7tB1 VAL 667 HG13 0.13 0.02 -0.25 -0.04 0.97 0.82 1p7tB1 VAL 667 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.88 1p7tB1 ASP 668 H 0.10 0.55 -0.18 -0.55 8.40 8.33 1p7tB1 ASP 668 HA 0.14 0.05 0.37 -0.75 4.63 4.44 1p7tB1 ASP 668 HB2 0.08 0.09 0.19 -0.04 2.71 3.03 1p7tB1 ASP 668 HB3 0.10 0.03 -0.01 -0.04 2.70 2.78 1p7tB1 GLN 669 H 0.02 0.40 -0.32 -0.55 8.47 8.03 1p7tB1 GLN 669 HA -0.01 -0.04 0.31 -0.75 4.36 3.86 1p7tB1 GLN 669 HB2 0.01 0.16 0.28 -0.04 2.15 2.56 1p7tB1 GLN 669 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 1p7tB1 GLN 669 HG2 0.01 -0.05 0.07 -0.04 2.40 2.38 1p7tB1 GLN 669 HG3 0.00 -0.05 0.04 -0.04 2.39 2.34 1p7tB1 GLN 669 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1p7tB1 GLN 669 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.61 1p7tB1 GLN 670 H -0.03 0.58 -0.28 -0.55 8.47 8.19 1p7tB1 GLN 670 HA -0.05 -0.01 0.35 -0.75 4.36 3.90 1p7tB1 GLN 670 HB2 -0.05 0.04 0.15 -0.04 2.15 2.24 1p7tB1 GLN 670 HB3 -0.04 -0.06 0.07 -0.04 2.02 1.95 1p7tB1 GLN 670 HG2 -0.02 -0.08 0.01 -0.04 2.40 2.27 1p7tB1 GLN 670 HG3 -0.01 0.51 0.03 -0.04 2.39 2.88 1p7tB1 GLN 670 HE21 -0.01 0.08 -0.06 -0.04 6.97 6.94 1p7tB1 GLN 670 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 1p7tB1 ASN 671 H -0.28 0.55 -0.16 -0.55 8.53 8.10 1p7tB1 ASN 671 HA -0.24 0.15 0.89 -0.75 4.76 4.81 1p7tB1 ASN 671 HB2 -1.50 0.03 0.04 -0.04 2.88 1.41 1p7tB1 ASN 671 HB3 -1.31 -0.11 0.10 -0.04 2.79 1.43 1p7tB1 ASN 671 HD21 -0.09 -0.05 -0.06 -0.04 7.03 6.79 1p7tB1 ASN 671 HD22 -0.27 0.38 -0.01 -0.04 7.74 7.80 1p7tB1 ALA 672 H -0.12 0.38 -0.40 -0.55 8.40 7.72 1p7tB1 ALA 672 HA -0.03 -0.01 0.45 -0.75 4.34 3.99 1p7tB1 ALA 672 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1p7tB1 GLY 673 H 0.02 0.17 0.13 -0.55 8.43 8.20 1p7tB1 GLY 673 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 1p7tB1 GLY 673 HA3 -0.01 0.27 1.00 -0.51 4.01 4.76 1p7tB1 ASP 674 H -0.01 0.43 -0.22 -0.55 8.40 8.05 1p7tB1 ASP 674 HA 0.02 0.09 0.59 -0.75 4.63 4.57 1p7tB1 ASP 674 HB2 -0.03 0.06 0.06 -0.04 2.71 2.76 1p7tB1 ASP 674 HB3 0.03 0.11 0.21 -0.04 2.70 3.01 1p7tB1 PRO 675 HA 0.04 0.11 0.45 -0.51 4.44 4.53 1p7tB1 PRO 675 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 1p7tB1 PRO 675 HB3 0.02 0.01 0.13 -0.04 2.02 2.15 1p7tB1 PRO 675 HG2 0.02 -0.00 0.12 -0.04 2.03 2.13 1p7tB1 PRO 675 HG3 0.02 0.04 0.13 -0.04 2.03 2.18 1p7tB1 PRO 675 HD2 0.03 0.02 0.28 -0.04 3.68 3.97 1p7tB1 PRO 675 HD3 0.02 0.40 0.41 -0.04 3.65 4.45 1p7tB1 ALA 676 H 0.05 0.05 -0.17 -0.55 8.40 7.79 1p7tB1 ALA 676 HA 0.03 0.18 0.63 -0.75 4.34 4.43 1p7tB1 ALA 676 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1p7tB1 TYR 677 H 0.19 0.30 -0.43 -0.55 8.29 7.80 1p7tB1 TYR 677 HA 0.01 0.13 0.77 -0.75 4.56 4.72 1p7tB1 TYR 677 HB2 0.01 -0.09 -0.01 -0.04 3.06 2.93 1p7tB1 TYR 677 HB3 0.01 0.18 0.09 -0.04 2.98 3.22 1p7tB1 TYR 677 HD2 0.01 -0.01 -0.29 -0.04 7.15 6.82 1p7tB1 TYR 677 HE2 0.02 -0.12 -0.18 -0.04 6.85 6.53 1p7tB1 ARG 678 H -0.71 0.18 0.11 -0.55 8.46 7.50 1p7tB1 ARG 678 HA -0.14 0.15 0.84 -0.75 4.34 4.43 1p7tB1 ARG 678 HB2 -0.22 -0.02 0.16 -0.04 1.90 1.79 1p7tB1 ARG 678 HB3 -0.14 0.01 0.04 -0.04 1.80 1.67 1p7tB1 ARG 678 HG2 -0.06 -0.05 -0.06 -0.04 1.67 1.46 1p7tB1 ARG 678 HG3 -0.07 0.12 -0.74 -0.04 1.67 0.93 1p7tB1 ARG 678 HD2 -0.04 -0.03 -0.07 -0.04 3.22 3.05 1p7tB1 ARG 678 HD3 -0.07 0.19 -0.10 -0.04 3.22 3.20 1p7tB1 PRO 679 HA 0.19 0.00 0.30 -0.51 4.44 4.42 1p7tB1 PRO 679 HB2 -0.03 0.02 -0.08 -0.04 2.28 2.15 1p7tB1 PRO 679 HB3 0.10 -0.02 0.09 -0.04 2.02 2.15 1p7tB1 PRO 679 HG2 -0.02 0.03 0.01 -0.04 2.03 2.00 1p7tB1 PRO 679 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 1p7tB1 PRO 679 HD2 -0.05 0.10 0.19 -0.04 3.68 3.88 1p7tB1 PRO 679 HD3 0.07 0.25 0.17 -0.04 3.65 4.10 1p7tB1 MET 680 H 0.09 -0.07 0.17 -0.55 8.47 8.11 1p7tB1 MET 680 HA -0.04 0.43 1.14 -0.75 4.52 5.30 1p7tB1 MET 680 HB2 0.29 -0.06 0.03 -0.04 2.15 2.38 1p7tB1 MET 680 HB3 0.28 -0.07 0.01 -0.04 2.03 2.21 1p7tB1 MET 680 HG2 0.09 0.03 -0.06 -0.04 2.63 2.66 1p7tB1 MET 680 HG3 0.08 0.10 -0.22 -0.04 2.56 2.47 1p7tB1 MET 680 HE3 0.24 0.01 -0.06 -0.04 2.10 2.25 1p7tB1 ALA 681 H 0.02 -0.02 0.06 -0.55 8.40 7.91 1p7tB1 ALA 681 HA -0.62 0.03 0.30 -0.75 4.34 3.29 1p7tB1 ALA 681 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.36 1p7tB1 GLY 682 H -1.77 0.16 0.13 -0.55 8.43 6.40 1p7tB1 GLY 682 HA2 -0.50 0.01 0.40 -0.51 4.01 3.41 1p7tB1 GLY 682 HA3 -0.36 0.12 0.41 -0.51 4.01 3.67 1p7tB1 ASN 683 H -0.56 0.55 -0.96 -0.55 8.53 7.00 1p7tB1 ASN 683 HA -0.21 0.08 0.87 -0.75 4.76 4.74 1p7tB1 ASN 683 HB2 -0.17 0.11 0.01 -0.04 2.88 2.79 1p7tB1 ASN 683 HB3 -0.12 -0.04 0.09 -0.04 2.79 2.68 1p7tB1 ASN 683 HD21 -0.08 -0.01 -0.06 -0.04 7.03 6.83 1p7tB1 ASN 683 HD22 -0.08 -0.02 -0.02 -0.04 7.74 7.58 1p7tB1 PHE 684 H -0.38 0.20 -0.47 -0.55 8.34 7.15 1p7tB1 PHE 684 HA -0.36 0.14 0.41 -0.75 4.62 4.07 1p7tB1 PHE 684 HB2 -0.32 0.01 -0.06 -0.04 3.15 2.74 1p7tB1 PHE 684 HB3 -0.84 0.01 -0.03 -0.04 3.06 2.16 1p7tB1 PHE 684 HD2 -0.68 0.04 -0.10 -0.04 7.28 6.50 1p7tB1 PHE 684 HE2 -0.14 -0.01 -0.12 -0.04 7.38 7.07 1p7tB1 PHE 684 HZ -0.06 0.26 0.14 -0.04 7.32 7.61 1p7tB1 ALA 685 H -0.02 0.11 -0.16 -0.55 8.40 7.78 1p7tB1 ALA 685 HA 0.06 0.10 0.42 -0.75 4.34 4.16 1p7tB1 ALA 685 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1p7tB1 ASN 686 H -0.01 0.13 -0.29 -0.55 8.53 7.82 1p7tB1 ASN 686 HA 0.05 0.29 1.07 -0.75 4.76 5.42 1p7tB1 ASN 686 HB2 -0.01 0.02 0.03 -0.04 2.88 2.88 1p7tB1 ASN 686 HB3 0.02 0.04 0.12 -0.04 2.79 2.92 1p7tB1 ASN 686 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.95 1p7tB1 ASN 686 HD22 0.04 0.03 0.03 -0.04 7.74 7.79 1p7tB1 SER 687 H 0.02 0.07 -0.39 -0.55 8.46 7.62 1p7tB1 SER 687 HA 0.02 0.25 0.41 -0.75 4.49 4.42 1p7tB1 SER 687 HB2 0.02 0.21 0.12 -0.04 3.95 4.26 1p7tB1 SER 687 HB3 0.12 -0.04 0.12 -0.04 3.93 4.09 1p7tB1 ALA 689 HA -0.03 -0.03 0.28 -0.75 4.34 3.80 1p7tB1 ALA 689 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 1p7tB1 PHE 690 H 0.11 0.25 -0.83 -0.55 8.34 7.32 1p7tB1 PHE 690 HA -0.10 -0.02 0.32 -0.75 4.62 4.07 1p7tB1 PHE 690 HB2 0.06 -0.01 0.05 -0.04 3.15 3.21 1p7tB1 PHE 690 HB3 -0.02 0.24 0.06 -0.04 3.06 3.30 1p7tB1 PHE 690 HD2 -0.04 0.05 -0.13 -0.04 7.28 7.11 1p7tB1 PHE 690 HE2 -0.35 0.08 -0.09 -0.04 7.38 6.98 1p7tB1 PHE 690 HZ -0.72 -0.03 -0.24 -0.04 7.32 6.28 1p7tB1 LYS 691 H -0.23 0.59 0.26 -0.55 8.42 8.48 1p7tB1 LYS 691 HA -0.29 0.05 0.48 -0.75 4.32 3.81 1p7tB1 LYS 691 HB2 -0.88 0.14 0.00 -0.04 1.87 1.09 1p7tB1 LYS 691 HB3 -1.60 -0.05 -0.06 -0.04 1.79 0.04 1p7tB1 LYS 691 HG2 -0.08 -0.09 0.01 -0.04 1.46 1.25 1p7tB1 LYS 691 HG3 -0.02 0.06 -0.03 -0.04 1.46 1.43 1p7tB1 LYS 691 HD2 0.20 -0.07 -0.03 -0.04 1.69 1.74 1p7tB1 LYS 691 HD3 0.08 0.05 -0.01 -0.04 1.68 1.76 1p7tB1 LYS 691 HE2 -0.04 0.22 -0.14 -0.04 2.99 2.99 1p7tB1 LYS 691 HE3 -0.06 -0.08 -0.11 -0.04 2.99 2.70 1p7tB1 ALA 692 H -0.80 0.21 -0.24 -0.55 8.40 7.02 1p7tB1 ALA 692 HA -1.07 0.03 0.33 -0.75 4.34 2.88 1p7tB1 ALA 692 HB3 -0.24 0.04 0.04 -0.04 1.41 1.21 1p7tB1 ALA 693 H -0.33 0.66 -0.19 -0.55 8.40 8.00 1p7tB1 ALA 693 HA -0.20 0.00 0.22 -0.75 4.34 3.61 1p7tB1 ALA 693 HB3 -0.28 0.02 -0.03 -0.04 1.41 1.08 1p7tB1 SER 694 H -0.38 0.45 -0.28 -0.55 8.46 7.71 1p7tB1 SER 694 HA -0.21 0.01 0.51 -0.75 4.49 4.04 1p7tB1 SER 694 HB2 -0.13 0.18 0.13 -0.04 3.95 4.10 1p7tB1 SER 694 HB3 0.15 -0.07 0.00 -0.04 3.93 3.97 1p7tB1 ASP 695 H -0.15 0.54 -0.17 -0.55 8.40 8.08 1p7tB1 ASP 695 HA 0.12 0.02 0.34 -0.75 4.63 4.36 1p7tB1 ASP 695 HB2 0.07 0.14 0.16 -0.04 2.71 3.04 1p7tB1 ASP 695 HB3 0.18 -0.04 -0.08 -0.04 2.70 2.71 1p7tB1 LEU 696 H -0.09 0.74 -0.10 -0.55 8.37 8.38 1p7tB1 LEU 696 HA -0.02 0.00 0.23 -0.75 4.35 3.80 1p7tB1 LEU 696 HB2 -0.12 0.11 0.06 -0.04 1.64 1.64 1p7tB1 LEU 696 HB3 -0.09 -0.04 -0.01 -0.04 1.64 1.46 1p7tB1 LEU 696 HG -0.04 0.04 0.00 -0.04 1.64 1.60 1p7tB1 LEU 696 HD13 -0.12 -0.03 -0.18 -0.04 0.93 0.56 1p7tB1 LEU 696 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 1p7tB1 ILE 697 H -0.17 0.23 -0.82 -0.55 8.25 6.94 1p7tB1 ILE 697 HA -0.18 0.17 0.92 -0.75 4.18 4.33 1p7tB1 ILE 697 HB -0.52 0.12 0.21 -0.04 1.89 1.65 1p7tB1 ILE 697 HG12 -0.24 -0.05 0.00 -0.04 1.49 1.16 1p7tB1 ILE 697 HG13 -0.23 0.09 -0.04 -0.04 1.21 0.99 1p7tB1 ILE 697 HG23 -0.71 -0.03 -0.20 -0.04 0.93 -0.06 1p7tB1 ILE 697 HD13 -0.31 -0.04 -0.04 -0.04 0.88 0.45 1p7tB1 PHE 698 H -0.11 0.88 0.23 -0.55 8.34 8.78 1p7tB1 PHE 698 HA -0.02 0.08 0.50 -0.75 4.62 4.43 1p7tB1 PHE 698 HB2 -0.02 0.05 0.09 -0.04 3.15 3.23 1p7tB1 PHE 698 HB3 -0.01 -0.03 0.08 -0.04 3.06 3.07 1p7tB1 PHE 698 HD2 -0.04 0.06 0.03 -0.04 7.28 7.28 1p7tB1 PHE 698 HE2 -0.05 -0.05 -0.02 -0.04 7.38 7.22 1p7tB1 PHE 698 HZ -0.03 -0.05 -0.05 -0.04 7.32 7.14 1p7tB1 LEU 699 H 0.07 1.02 -0.16 -0.55 8.37 8.75 1p7tB1 LEU 699 HA 0.08 0.19 0.90 -0.75 4.35 4.77 1p7tB1 LEU 699 HB2 0.08 0.06 -0.09 -0.04 1.64 1.64 1p7tB1 LEU 699 HB3 0.07 -0.04 0.05 -0.04 1.64 1.67 1p7tB1 LEU 699 HG 0.14 -0.07 -0.09 -0.04 1.64 1.58 1p7tB1 LEU 699 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.94 1p7tB1 LEU 699 HD23 0.09 0.06 -0.17 -0.04 0.89 0.83 1p7tB1 GLY 700 H 0.01 0.31 -0.54 -0.55 8.43 7.67 1p7tB1 GLY 700 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 1p7tB1 GLY 700 HA3 -0.01 0.17 0.26 -0.51 4.01 3.92 1p7tB1 VAL 701 H 0.05 0.17 -0.27 -0.55 8.24 7.63 1p7tB1 VAL 701 HA 0.13 0.07 0.34 -0.75 4.13 3.92 1p7tB1 VAL 701 HB 0.02 0.02 0.00 -0.04 2.12 2.13 1p7tB1 VAL 701 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.89 1p7tB1 VAL 701 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1p7tB1 LYS 702 H 0.06 0.47 -0.51 -0.55 8.42 7.89 1p7tB1 LYS 702 HA 0.07 0.12 0.51 -0.75 4.32 4.27 1p7tB1 LYS 702 HB2 0.05 0.10 -0.00 -0.04 1.87 1.97 1p7tB1 LYS 702 HB3 0.04 -0.08 0.09 -0.04 1.79 1.80 1p7tB1 LYS 702 HG2 0.05 -0.00 -0.01 -0.04 1.46 1.46 1p7tB1 LYS 702 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.40 1p7tB1 LYS 702 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.63 1p7tB1 LYS 702 HD3 0.04 -0.00 -0.23 -0.04 1.68 1.45 1p7tB1 LYS 702 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1p7tB1 LYS 702 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 1p7tB1 GLN 703 H 0.02 0.40 -0.22 -0.55 8.47 8.13 1p7tB1 GLN 703 HA -0.02 0.10 0.69 -0.75 4.36 4.38 1p7tB1 GLN 703 HB2 -0.10 -0.05 -0.09 -0.04 2.15 1.87 1p7tB1 GLN 703 HB3 -0.03 0.05 -0.00 -0.04 2.02 2.00 1p7tB1 GLN 703 HG2 0.01 0.11 -0.12 -0.04 2.40 2.35 1p7tB1 GLN 703 HG3 -0.01 -0.04 -0.13 -0.04 2.39 2.17 1p7tB1 GLN 703 HE21 0.05 -0.06 -0.17 -0.04 6.97 6.74 1p7tB1 GLN 703 HE22 0.04 0.34 -0.20 -0.04 7.69 7.84 1p7tB1 PRO 704 HA -0.07 0.11 0.47 -0.51 4.44 4.44 1p7tB1 PRO 704 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 1p7tB1 PRO 704 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 1p7tB1 PRO 704 HG2 0.08 -0.10 0.13 -0.04 2.03 2.10 1p7tB1 PRO 704 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1p7tB1 PRO 704 HD2 -0.01 0.06 0.19 -0.04 3.68 3.89 1p7tB1 PRO 704 HD3 -0.00 0.27 0.26 -0.04 3.65 4.14 1p7tB1 ASN 705 H -0.30 0.29 0.24 -0.55 8.53 8.22 1p7tB1 ASN 705 HA -0.24 0.07 0.34 -0.75 4.76 4.17 1p7tB1 ASN 705 HB2 -0.74 0.15 -0.10 -0.04 2.88 2.15 1p7tB1 ASN 705 HB3 -0.50 -0.07 0.16 -0.04 2.79 2.34 1p7tB1 ASN 705 HD21 -0.17 0.03 -0.10 -0.04 7.03 6.75 1p7tB1 ASN 705 HD22 -0.05 0.02 -0.24 -0.04 7.74 7.43 1p7tB1 GLY 706 H -0.82 0.59 -0.85 -0.55 8.43 6.81 1p7tB1 GLY 706 HA2 -0.34 0.17 0.22 -0.51 4.01 3.54 1p7tB1 GLY 706 HA3 -0.32 0.08 0.53 -0.51 4.01 3.80 1p7tB1 TYR 707 H -0.34 0.57 -0.44 -0.55 8.29 7.53 1p7tB1 TYR 707 HA -0.06 -0.04 0.26 -0.75 4.56 3.97 1p7tB1 TYR 707 HB2 -0.06 0.13 0.08 -0.04 3.06 3.16 1p7tB1 TYR 707 HB3 -0.05 -0.22 0.04 -0.04 2.98 2.70 1p7tB1 TYR 707 HD2 -0.03 -0.01 0.00 -0.04 7.15 7.07 1p7tB1 TYR 707 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.79 1p7tB1 THR 708 H 0.10 0.05 0.16 -0.55 8.28 8.04 1p7tB1 THR 708 HA -0.02 0.27 0.86 -0.75 4.39 4.74 1p7tB1 THR 708 HB -0.09 -0.00 0.06 -0.04 4.32 4.24 1p7tB1 THR 708 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.11 1p7tB1 GLU 709 H -0.01 0.05 -0.03 -0.55 8.60 8.06 1p7tB1 GLU 709 HA -0.05 0.05 0.32 -0.75 4.29 3.85 1p7tB1 GLU 709 HB2 -0.15 0.04 0.04 -0.04 2.09 1.97 1p7tB1 GLU 709 HB3 -0.45 0.04 -0.04 -0.04 1.99 1.50 1p7tB1 GLU 709 HG2 -0.07 0.04 0.01 -0.04 2.34 2.28 1p7tB1 GLU 709 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 1p7tB1 PRO 710 HA -0.03 0.07 0.40 -0.51 4.44 4.37 1p7tB1 PRO 710 HB2 0.01 0.09 -0.02 -0.04 2.28 2.32 1p7tB1 PRO 710 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 1p7tB1 PRO 710 HG2 0.02 0.15 -0.01 -0.04 2.03 2.14 1p7tB1 PRO 710 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.98 1p7tB1 PRO 710 HD2 0.01 0.22 -0.45 -0.04 3.68 3.42 1p7tB1 PRO 710 HD3 -0.05 -0.03 -0.05 -0.04 3.65 3.48 1p7tB1 LEU 711 H 0.02 0.23 -0.27 -0.55 8.37 7.80 1p7tB1 LEU 711 HA 0.12 0.11 0.42 -0.75 4.35 4.25 1p7tB1 LEU 711 HB2 0.06 0.05 0.06 -0.04 1.64 1.77 1p7tB1 LEU 711 HB3 0.25 -0.02 -0.06 -0.04 1.64 1.77 1p7tB1 LEU 711 HG 0.08 -0.03 -0.11 -0.04 1.64 1.53 1p7tB1 LEU 711 HD13 0.07 0.01 -0.26 -0.04 0.93 0.71 1p7tB1 LEU 711 HD23 0.21 0.01 -0.09 -0.04 0.89 0.98 1p7tB1 LEU 712 H -0.06 0.63 -0.00 -0.55 8.37 8.39 1p7tB1 LEU 712 HA -0.09 0.01 0.32 -0.75 4.35 3.84 1p7tB1 LEU 712 HB2 -0.39 -0.03 0.05 -0.04 1.64 1.23 1p7tB1 LEU 712 HB3 -1.58 0.00 -0.12 -0.04 1.64 -0.09 1p7tB1 LEU 712 HG -0.33 0.04 -0.01 -0.04 1.64 1.30 1p7tB1 LEU 712 HD13 -0.90 -0.03 -0.16 -0.04 0.93 -0.21 1p7tB1 LEU 712 HD23 -0.69 -0.00 -0.05 -0.04 0.89 0.10 1p7tB1 HIS 713 H 0.28 0.88 -0.04 -0.55 8.41 8.99 1p7tB1 HIS 713 HA 0.29 -0.03 0.40 -0.75 4.63 4.53 1p7tB1 HIS 713 HB2 0.05 0.19 0.19 -0.04 3.26 3.64 1p7tB1 HIS 713 HB3 0.08 -0.01 0.04 -0.04 3.20 3.26 1p7tB1 HIS 713 HD2 0.08 -0.07 0.06 -0.04 6.97 6.99 1p7tB1 HIS 713 HE1 0.10 0.08 0.09 -0.04 7.75 7.97 1p7tB1 ALA 714 H 0.15 0.46 -0.23 -0.55 8.40 8.23 1p7tB1 ALA 714 HA -0.01 -0.02 0.36 -0.75 4.34 3.91 1p7tB1 ALA 714 HB3 -0.10 0.05 0.17 -0.04 1.41 1.48 1p7tB1 TRP 715 H 0.24 0.70 -0.05 -0.55 7.97 8.31 1p7tB1 TRP 715 HA 0.05 0.03 0.53 -0.75 4.62 4.48 1p7tB1 TRP 715 HB2 0.02 0.09 0.10 -0.04 3.23 3.40 1p7tB1 TRP 715 HB3 0.04 -0.02 -0.02 -0.04 3.23 3.19 1p7tB1 TRP 715 HD1 -0.00 0.11 -0.01 -0.04 7.22 7.28 1p7tB1 TRP 715 HE1 0.01 -0.01 -0.09 -0.04 10.20 10.07 1p7tB1 TRP 715 HE3 0.04 0.02 -0.03 -0.04 7.59 7.58 1p7tB1 TRP 715 HZ2 0.03 0.01 -0.10 -0.04 7.44 7.34 1p7tB1 TRP 715 HZ3 0.04 0.06 -0.08 -0.04 7.13 7.12 1p7tB1 TRP 715 HH2 0.04 0.03 -0.07 -0.04 7.19 7.15 1p7tB1 ARG 716 H 0.27 0.54 -0.21 -0.55 8.46 8.51 1p7tB1 ARG 716 HA 0.21 0.15 0.63 -0.75 4.34 4.58 1p7tB1 ARG 716 HB2 0.51 -0.02 0.09 -0.04 1.90 2.44 1p7tB1 ARG 716 HB3 0.35 0.04 0.19 -0.04 1.80 2.34 1p7tB1 ARG 716 HG2 0.02 -0.12 -0.05 -0.04 1.67 1.48 1p7tB1 ARG 716 HG3 0.05 -0.08 -0.16 -0.04 1.67 1.44 1p7tB1 ARG 716 HD2 0.09 0.05 0.20 -0.04 3.22 3.52 1p7tB1 ARG 716 HD3 0.10 0.14 0.18 -0.04 3.22 3.60 1p7tB1 LEU 717 H 0.09 0.85 0.03 -0.55 8.37 8.80 1p7tB1 LEU 717 HA 0.03 -0.04 0.34 -0.75 4.35 3.93 1p7tB1 LEU 717 HB2 0.02 0.18 0.20 -0.04 1.64 2.01 1p7tB1 LEU 717 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 1p7tB1 LEU 717 HG 0.04 0.01 0.07 -0.04 1.64 1.72 1p7tB1 LEU 717 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 1p7tB1 LEU 717 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1p7tB1 ARG 718 H 0.02 0.39 -0.28 -0.55 8.46 8.03 1p7tB1 ARG 718 HA -0.00 -0.03 0.31 -0.75 4.34 3.87 1p7tB1 ARG 718 HB2 -0.03 0.08 0.20 -0.04 1.90 2.11 1p7tB1 ARG 718 HB3 0.15 0.05 -0.02 -0.04 1.80 1.93 1p7tB1 ARG 718 HG2 -0.14 -0.04 0.02 -0.04 1.67 1.47 1p7tB1 ARG 718 HG3 -0.37 -0.03 -0.00 -0.04 1.67 1.23 1p7tB1 GLU 719 H 0.17 0.61 -0.03 -0.55 8.60 8.80 1p7tB1 GLU 719 HA 0.11 -0.04 0.39 -0.75 4.29 3.99 1p7tB1 GLU 719 HB2 0.15 -0.06 0.15 -0.04 2.09 2.28 1p7tB1 GLU 719 HB3 0.12 0.08 0.24 -0.04 1.99 2.39 1p7tB1 GLU 719 HG2 0.06 0.17 0.07 -0.04 2.34 2.60 1p7tB1 GLU 719 HG3 0.05 0.01 -0.21 -0.04 2.34 2.14 1p7tB1 LYS 720 H 0.06 0.60 -0.47 -0.55 8.42 8.05 1p7tB1 LYS 720 HA 0.02 0.01 0.34 -0.75 4.32 3.94 1p7tB1 LYS 720 HB2 0.03 0.18 0.22 -0.04 1.87 2.26 1p7tB1 LYS 720 HB3 0.01 -0.10 0.04 -0.04 1.79 1.70 1p7tB1 LYS 720 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1p7tB1 LYS 720 HG3 -0.00 0.06 0.00 -0.04 1.46 1.48 1p7tB1 LYS 720 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.53 1p7tB1 LYS 720 HD3 -0.01 -0.09 -0.03 -0.04 1.68 1.51 1p7tB1 LYS 720 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 1p7tB1 LYS 720 HE3 -0.06 0.09 -0.03 -0.04 2.99 2.95 1p7tB1 GLU 721 H 0.03 0.75 0.18 -0.55 8.60 9.00 1p7tB1 GLU 721 HA 0.01 -0.07 0.47 -0.75 4.29 3.95 1p7tB1 SER 722 H 0.04 0.54 -0.63 -0.55 8.46 7.86 1p7tB1 SER 722 HA 0.03 -0.03 0.32 -0.75 4.49 4.06 1p7tB1 SER 722 HB2 0.05 -0.13 0.03 -0.04 3.95 3.86 1p7tB1 SER 722 HB3 0.07 0.06 -0.01 -0.04 3.93 4.01