============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. PHE 19 1.000 36.018 66.716 44.090 -99.200 -91.000 HIS 22 0.900 31.360 70.547 34.955 -99.200 -91.000 TYR 25 0.840 18.941 79.445 30.776 -99.200 -91.000 TYR 34 0.840 19.003 72.105 40.526 -99.200 -91.000 PHE 41 1.000 15.408 67.423 42.207 -99.200 -91.000 PHE 58 1.000 15.790 59.845 34.871 -99.200 -91.000 HIS 61 0.900 21.076 58.920 36.497 -99.200 -91.000 PHE 71 1.000 17.651 72.090 30.602 -99.200 -91.000 TYR 79 0.840 14.244 63.047 23.672 -99.200 -91.000 TRP 92 1.040 16.711 62.167 32.072 -99.200 -91.000 TRP6 92 1.020 15.490 64.071 32.774 -99.200 -91.000 TRP 94 1.040 10.923 67.694 30.361 -99.200 -91.000 TRP6 94 1.020 9.249 69.337 30.036 -99.200 -91.000 PHE 96 1.000 3.224 70.992 33.232 -99.200 -91.000 PHE 111 1.000 23.201 54.397 25.436 -99.200 -91.000 TRP 123 1.040 22.753 66.674 25.456 -99.200 -91.000 TRP6 123 1.020 21.335 65.005 24.570 -99.200 -91.000 PHE 125 1.000 25.807 71.139 14.822 -99.200 -91.000 PHE 140 1.000 41.404 58.019 33.245 -99.200 -91.000 PHE 143 1.000 34.819 62.000 22.062 -99.200 -91.000 TRP 146 1.040 20.105 60.556 19.987 -99.200 -91.000 TRP6 146 1.020 18.042 61.486 20.683 -99.200 -91.000 HIS 158 0.900 42.490 63.908 29.535 -99.200 -91.000 HIS 166 0.900 31.167 73.168 25.035 -99.200 -91.000 PHE 184 1.000 41.065 71.203 19.192 -99.200 -91.000 TYR 185 0.840 39.645 64.157 22.549 -99.200 -91.000 PHE 190 1.000 33.470 64.409 18.028 -99.200 -91.000 PHE 192 1.000 46.301 63.033 21.176 -99.200 -91.000 HIS 199 0.900 50.254 76.657 26.735 -99.200 -91.000 HIS 200 0.900 45.075 75.061 32.550 -99.200 -91.000 PHE 205 1.000 43.185 68.991 41.954 -99.200 -91.000 PHE 211 1.000 35.412 73.559 21.448 -99.200 -91.000 PHE 218 1.000 38.535 83.601 20.207 -99.200 -91.000 PHE 231 1.000 44.305 75.652 25.093 -99.200 -91.000 PHE 238 1.000 48.475 79.451 25.650 -99.200 -91.000 TYR 241 0.840 48.930 80.952 30.418 -99.200 -91.000 PHE 254 1.000 36.276 75.325 42.862 -99.200 -91.000 TRP 258 1.040 32.776 80.683 25.964 -99.200 -91.000 TRP6 258 1.020 34.174 82.348 25.027 -99.200 -91.000 PHE 264 1.000 36.214 83.984 29.350 -99.200 -91.000 TRP 276 1.040 37.600 86.770 32.992 -99.200 -91.000 TRP6 276 1.020 39.499 87.857 33.898 -99.200 -91.000 TRP 287 1.040 28.094 91.332 39.838 -99.200 -91.000 TRP6 287 1.020 27.942 90.394 37.677 -99.200 -91.000 PHE 320 1.000 18.602 83.254 40.016 -99.200 -91.000 TYR 321 0.840 25.953 87.936 41.223 -99.200 -91.000 HIS 325 0.900 21.555 95.444 39.060 -99.200 -91.000 HIS 335 0.900 16.714 71.993 54.116 -99.200 -91.000 TYR 352 0.840 21.491 63.471 54.646 -99.200 -91.000 TRP 358 1.040 11.326 76.375 53.683 -99.200 -91.000 TRP6 358 1.020 12.432 76.548 51.598 -99.200 -91.000 HIS 363 0.900 18.929 80.113 60.609 -99.200 -91.000 HIS 366 0.900 21.643 72.142 65.590 -99.200 -91.000 TYR 381 0.840 15.148 78.066 64.481 -99.200 -91.000 TRP 386 1.040 21.369 61.927 65.073 -99.200 -91.000 TRP6 386 1.020 21.570 60.385 63.291 -99.200 -91.000 HIS 398 0.900 21.125 69.375 77.232 -99.200 -91.000 PHE 400 1.000 20.350 66.720 73.951 -99.200 -91.000 PHE 414 1.000 7.010 71.545 79.502 -99.200 -91.000 PHE 430 1.000 10.840 77.429 72.107 -99.200 -91.000 TYR 453 0.840 -1.621 60.361 78.982 -99.200 -91.000 PHE 467 1.000 7.974 56.023 80.640 -99.200 -91.000 PHE 476 1.000 -0.932 53.972 79.782 -99.200 -91.000 TYR 488 0.840 6.594 59.773 63.464 -99.200 -91.000 TYR 497 0.840 -9.171 57.074 68.476 -99.200 -91.000 TYR 509 0.840 -1.384 49.755 70.025 -99.200 -91.000 TRP 521 1.040 -5.956 52.348 59.597 -99.200 -91.000 TRP6 521 1.020 -5.059 53.933 61.111 -99.200 -91.000 PHE 523 1.000 3.440 44.514 56.156 -99.200 -91.000 TRP 533 1.040 -3.381 61.186 65.018 -99.200 -91.000 TRP6 533 1.020 -5.229 59.719 65.135 -99.200 -91.000 PHE 554 1.000 -0.615 53.471 51.032 -99.200 -91.000 TYR 556 0.840 -3.033 53.511 56.530 -99.200 -91.000 HIS 570 0.900 8.795 64.094 49.414 -99.200 -91.000 TRP 579 1.040 -2.897 66.450 58.286 -99.200 -91.000 TRP6 579 1.020 -4.388 66.250 56.458 -99.200 -91.000 TRP 597 1.040 1.601 66.256 49.196 -99.200 -91.000 TRP6 597 1.020 2.001 65.050 47.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pguA1 SER 2 HA 0.01 -0.16 0.19 -0.75 4.49 3.77 1pguA1 SER 2 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 1pguA1 SER 2 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 1pguA1 SER 3 H 0.01 0.07 0.19 -0.55 8.46 8.18 1pguA1 SER 3 HA -0.04 0.08 0.50 -0.75 4.49 4.27 1pguA1 SER 3 HB2 -0.02 0.02 0.09 -0.04 3.95 4.01 1pguA1 SER 3 HB3 -0.02 0.19 -0.09 -0.04 3.93 3.97 1pguA1 ILE 4 H -0.05 0.26 0.16 -0.55 8.25 8.07 1pguA1 ILE 4 HA 0.03 0.35 1.05 -0.75 4.18 4.85 1pguA1 ILE 4 HB -0.17 0.05 -0.02 -0.04 1.89 1.71 1pguA1 ILE 4 HG12 -0.10 0.03 -0.25 -0.04 1.49 1.12 1pguA1 ILE 4 HG13 -0.12 -0.11 -0.27 -0.04 1.21 0.66 1pguA1 ILE 4 HG23 -0.17 -0.00 -0.22 -0.04 0.93 0.49 1pguA1 ILE 4 HD13 -0.31 -0.00 -0.34 -0.04 0.88 0.19 1pguA1 SER 5 H 0.14 0.56 0.31 -0.55 8.46 8.92 1pguA1 SER 5 HA 0.17 0.17 0.99 -0.75 4.49 5.07 1pguA1 SER 5 HB2 0.06 0.13 0.04 -0.04 3.95 4.14 1pguA1 SER 5 HB3 0.06 -0.00 -0.05 -0.04 3.93 3.90 1pguA1 LEU 6 H 0.14 0.17 0.17 -0.55 8.37 8.30 1pguA1 LEU 6 HA -0.48 0.03 0.55 -0.75 4.35 3.69 1pguA1 LEU 6 HB2 -0.21 -0.00 0.13 -0.04 1.64 1.51 1pguA1 LEU 6 HB3 -0.10 0.08 0.17 -0.04 1.64 1.75 1pguA1 LEU 6 HG -0.32 -0.02 -0.29 -0.04 1.64 0.97 1pguA1 LEU 6 HD13 -1.07 0.03 0.02 -0.04 0.93 -0.13 1pguA1 LEU 6 HD23 -0.20 0.02 -0.04 -0.04 0.89 0.63 1pguA1 LYS 7 H -0.40 0.65 0.55 -0.55 8.42 8.67 1pguA1 LYS 7 HA -0.09 0.18 0.91 -0.75 4.32 4.56 1pguA1 LYS 7 HB2 -0.06 -0.06 -0.09 -0.04 1.87 1.62 1pguA1 LYS 7 HB3 -0.16 0.03 -0.15 -0.04 1.79 1.47 1pguA1 LYS 7 HG2 -0.08 -0.00 -0.17 -0.04 1.46 1.16 1pguA1 LYS 7 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 1pguA1 LYS 7 HD2 -0.01 -0.01 -0.15 -0.04 1.69 1.48 1pguA1 LYS 7 HD3 -0.04 -0.04 -0.18 -0.04 1.68 1.38 1pguA1 LYS 7 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.84 1pguA1 LYS 7 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1pguA1 GLU 8 H -0.38 0.29 0.36 -0.55 8.60 8.33 1pguA1 GLU 8 HA -0.18 0.14 0.58 -0.75 4.29 4.08 1pguA1 GLU 8 HB2 -0.15 0.13 -0.21 -0.04 2.09 1.81 1pguA1 GLU 8 HB3 -0.21 -0.13 -0.04 -0.04 1.99 1.58 1pguA1 GLU 8 HG2 -0.19 0.04 -0.23 -0.04 2.34 1.92 1pguA1 GLU 8 HG3 -0.14 0.06 0.07 -0.04 2.34 2.29 1pguA1 ILE 9 H -0.18 0.28 0.14 -0.55 8.25 7.94 1pguA1 ILE 9 HA -0.23 0.23 1.06 -0.75 4.18 4.48 1pguA1 ILE 9 HB -0.13 -0.01 0.07 -0.04 1.89 1.78 1pguA1 ILE 9 HG12 -0.28 0.05 -0.11 -0.04 1.49 1.11 1pguA1 ILE 9 HG13 -0.23 -0.11 -0.31 -0.04 1.21 0.52 1pguA1 ILE 9 HG23 -0.07 0.01 -0.26 -0.04 0.93 0.56 1pguA1 ILE 9 HD13 -0.13 0.01 -0.07 -0.04 0.88 0.65 1pguA1 ILE 10 H -0.19 0.69 0.23 -0.55 8.25 8.44 1pguA1 ILE 10 HA -0.18 0.19 0.82 -0.75 4.18 4.26 1pguA1 ILE 10 HB -0.36 -0.11 0.25 -0.04 1.89 1.63 1pguA1 ILE 10 HG12 -0.40 0.06 -0.06 -0.04 1.49 1.05 1pguA1 ILE 10 HG13 -0.33 -0.09 -0.22 -0.04 1.21 0.53 1pguA1 ILE 10 HG23 -0.61 0.03 -0.05 -0.04 0.93 0.26 1pguA1 ILE 10 HD13 -0.83 -0.03 -0.08 -0.04 0.88 -0.10 1pguA1 PRO 11 HA -0.19 0.01 0.41 -0.51 4.44 4.15 1pguA1 PRO 11 HB2 -0.23 0.13 -0.09 -0.04 2.28 2.05 1pguA1 PRO 11 HB3 -0.07 -0.10 -0.06 -0.04 2.02 1.75 1pguA1 PRO 11 HG2 0.01 0.11 -0.06 -0.04 2.03 2.04 1pguA1 PRO 11 HG3 0.01 0.02 -0.02 -0.04 2.03 1.99 1pguA1 PRO 11 HD2 -0.06 0.05 0.21 -0.04 3.68 3.85 1pguA1 PRO 11 HD3 -0.07 0.25 -0.01 -0.04 3.65 3.77 1pguA1 PRO 12 HA -0.00 0.07 0.43 -0.51 4.44 4.43 1pguA1 PRO 12 HB2 -0.09 0.14 -0.06 -0.04 2.28 2.23 1pguA1 PRO 12 HB3 -0.04 -0.07 -0.06 -0.04 2.02 1.82 1pguA1 PRO 12 HG2 -0.38 -0.00 -0.12 -0.04 2.03 1.49 1pguA1 PRO 12 HG3 -0.14 0.05 -0.27 -0.04 2.03 1.63 1pguA1 PRO 12 HD2 -1.44 0.07 -0.06 -0.04 3.68 2.20 1pguA1 PRO 12 HD3 -0.73 -0.03 0.06 -0.04 3.65 2.91 1pguA1 GLN 13 H -0.02 0.62 0.19 -0.55 8.47 8.71 1pguA1 GLN 13 HA -0.18 0.10 0.53 -0.75 4.36 4.05 1pguA1 GLN 13 HB2 -0.07 -0.09 -0.23 -0.04 2.15 1.72 1pguA1 GLN 13 HB3 -0.13 0.29 0.07 -0.04 2.02 2.21 1pguA1 GLN 13 HG2 -0.04 -0.13 -0.43 -0.04 2.40 1.76 1pguA1 GLN 13 HG3 -0.09 -0.10 -0.28 -0.04 2.39 1.88 1pguA1 GLN 13 HE21 -0.05 -0.16 -0.05 -0.04 6.97 6.67 1pguA1 GLN 13 HE22 -0.11 0.63 0.17 -0.04 7.69 8.34 1pguA1 PRO 14 HA 0.09 0.16 0.39 -0.51 4.44 4.57 1pguA1 PRO 14 HB2 -0.14 -0.01 -0.07 -0.04 2.28 2.03 1pguA1 PRO 14 HB3 -0.07 0.00 0.04 -0.04 2.02 1.95 1pguA1 PRO 14 HG2 -0.38 -0.05 -0.07 -0.04 2.03 1.49 1pguA1 PRO 14 HG3 -1.46 0.01 -0.09 -0.04 2.03 0.45 1pguA1 PRO 14 HD2 -0.27 0.21 0.08 -0.04 3.68 3.66 1pguA1 PRO 14 HD3 -0.58 0.11 0.08 -0.04 3.65 3.22 1pguA1 SER 15 H 0.14 0.75 0.35 -0.55 8.46 9.16 1pguA1 SER 15 HA 0.03 0.02 0.53 -0.75 4.49 4.30 1pguA1 SER 15 HB2 0.10 -0.12 0.03 -0.04 3.95 3.92 1pguA1 SER 15 HB3 0.07 0.03 -0.04 -0.04 3.93 3.94 1pguA1 THR 16 H -0.00 0.16 0.20 -0.55 8.28 8.08 1pguA1 THR 16 HA -0.02 0.17 0.77 -0.75 4.39 4.56 1pguA1 THR 16 HB -0.04 0.01 -0.08 -0.04 4.32 4.17 1pguA1 THR 16 HG23 -0.05 0.03 -0.16 -0.04 1.22 1.00 1pguA1 GLN 17 H -0.01 0.33 0.08 -0.55 8.47 8.32 1pguA1 GLN 17 HA 0.01 0.10 0.79 -0.75 4.36 4.51 1pguA1 GLN 17 HB2 0.01 0.01 -0.04 -0.04 2.15 2.09 1pguA1 GLN 17 HB3 0.04 0.07 -0.05 -0.04 2.02 2.04 1pguA1 GLN 17 HG2 -0.04 0.04 0.07 -0.04 2.40 2.43 1pguA1 GLN 17 HG3 -0.06 0.01 -0.30 -0.04 2.39 1.99 1pguA1 GLN 17 HE21 -0.27 -0.04 -0.03 -0.04 6.97 6.60 1pguA1 GLN 17 HE22 -0.14 0.04 -0.07 -0.04 7.69 7.47 1pguA1 ARG 18 H 0.05 0.13 0.13 -0.55 8.46 8.21 1pguA1 ARG 18 HA -0.02 0.04 0.47 -0.75 4.34 4.08 1pguA1 ARG 18 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 1pguA1 ARG 18 HB3 0.06 0.00 0.15 -0.04 1.80 1.97 1pguA1 ARG 18 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.64 1pguA1 ARG 18 HG3 0.05 0.05 -0.30 -0.04 1.67 1.42 1pguA1 ARG 18 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 1pguA1 ARG 18 HD3 -0.00 0.01 0.07 -0.04 3.22 3.26 1pguA1 ASN 19 H -0.01 0.12 0.19 -0.55 8.53 8.28 1pguA1 ASN 19 HA 0.16 -0.04 0.35 -0.75 4.76 4.47 1pguA1 ASN 19 HB2 -0.07 0.31 0.13 -0.04 2.88 3.21 1pguA1 ASN 19 HB3 -0.38 -0.06 0.18 -0.04 2.79 2.49 1pguA1 ASN 19 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.91 1pguA1 ASN 19 HD22 0.05 0.10 -0.14 -0.04 7.74 7.71 1pguA1 PHE 20 H 0.13 0.44 -0.42 -0.55 8.34 7.94 1pguA1 PHE 20 HA 0.08 0.14 1.01 -0.75 4.62 5.09 1pguA1 PHE 20 HB2 -0.02 -0.01 -0.07 -0.04 3.15 3.01 1pguA1 PHE 20 HB3 -0.00 0.11 0.06 -0.04 3.06 3.19 1pguA1 PHE 20 HD2 -0.00 0.16 -0.11 -0.04 7.28 7.29 1pguA1 PHE 20 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.26 1pguA1 PHE 20 HZ -0.01 -0.07 -0.02 -0.04 7.32 7.18 1pguA1 THR 21 H 0.16 0.12 0.22 -0.55 8.28 8.24 1pguA1 THR 21 HA 0.01 0.22 0.90 -0.75 4.39 4.77 1pguA1 THR 21 HB -0.07 -0.01 0.20 -0.04 4.32 4.40 1pguA1 THR 21 HG23 -0.21 0.02 -0.07 -0.04 1.22 0.91 1pguA1 THR 22 H -0.07 0.51 0.18 -0.55 8.28 8.35 1pguA1 THR 22 HA -0.03 0.21 0.96 -0.75 4.39 4.78 1pguA1 THR 22 HB -0.03 -0.12 0.05 -0.04 4.32 4.18 1pguA1 THR 22 HG23 0.05 0.01 -0.12 -0.04 1.22 1.13 1pguA1 HIS 23 H 0.01 0.27 0.17 -0.55 8.41 8.31 1pguA1 HIS 23 HA 0.10 -0.00 0.74 -0.75 4.63 4.72 1pguA1 HIS 23 HB2 0.10 -0.02 0.33 -0.04 3.26 3.63 1pguA1 HIS 23 HB3 0.11 0.01 0.18 -0.04 3.20 3.46 1pguA1 HIS 23 HD2 0.09 0.28 0.29 -0.04 6.97 7.58 1pguA1 HIS 23 HE1 0.09 0.06 0.22 -0.04 7.75 8.08 1pguA1 LEU 24 H 0.17 0.09 0.35 -0.55 8.37 8.44 1pguA1 LEU 24 HA 0.20 0.23 0.81 -0.75 4.35 4.84 1pguA1 LEU 24 HB2 0.13 -0.06 -0.01 -0.04 1.64 1.67 1pguA1 LEU 24 HB3 0.17 0.02 0.04 -0.04 1.64 1.84 1pguA1 LEU 24 HG 0.07 0.12 -0.05 -0.04 1.64 1.74 1pguA1 LEU 24 HD13 0.01 -0.05 -0.21 -0.04 0.93 0.65 1pguA1 LEU 24 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 1pguA1 SER 25 H 0.25 0.51 0.42 -0.55 8.46 9.10 1pguA1 SER 25 HA 0.28 0.16 1.04 -0.75 4.49 5.22 1pguA1 SER 25 HB2 0.19 0.24 0.15 -0.04 3.95 4.49 1pguA1 SER 25 HB3 0.11 -0.05 0.20 -0.04 3.93 4.15 1pguA1 TYR 26 H 0.38 0.25 0.26 -0.55 8.29 8.63 1pguA1 TYR 26 HA 0.28 0.28 1.09 -0.75 4.56 5.46 1pguA1 TYR 26 HB2 0.13 0.01 -0.16 -0.04 3.06 3.01 1pguA1 TYR 26 HB3 0.12 0.01 0.05 -0.04 2.98 3.12 1pguA1 TYR 26 HD2 0.08 0.02 -0.18 -0.04 7.15 7.03 1pguA1 TYR 26 HE2 0.04 -0.03 -0.22 -0.04 6.85 6.60 1pguA1 ASP 27 H -0.99 0.73 0.26 -0.55 8.40 7.86 1pguA1 ASP 27 HA -0.54 0.27 1.03 -0.75 4.63 4.64 1pguA1 ASP 27 HB2 -2.27 0.07 -0.07 -0.04 2.71 0.39 1pguA1 ASP 27 HB3 -1.14 -0.05 0.09 -0.04 2.70 1.56 1pguA1 PRO 28 HA -0.07 0.17 0.49 -0.51 4.44 4.52 1pguA1 PRO 28 HB2 -0.02 -0.03 0.14 -0.04 2.28 2.32 1pguA1 PRO 28 HB3 0.09 0.06 0.08 -0.04 2.02 2.21 1pguA1 PRO 28 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 1pguA1 PRO 28 HG3 0.22 0.10 0.01 -0.04 2.03 2.31 1pguA1 PRO 28 HD2 -0.15 0.06 0.26 -0.04 3.68 3.81 1pguA1 PRO 28 HD3 -0.15 0.36 0.20 -0.04 3.65 4.02 1pguA1 THR 29 H -0.15 0.15 0.02 -0.55 8.28 7.75 1pguA1 THR 29 HA -0.04 0.09 0.34 -0.75 4.39 4.01 1pguA1 THR 29 HB -0.12 -0.05 0.07 -0.04 4.32 4.18 1pguA1 THR 29 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 1pguA1 THR 30 H -0.23 0.06 -0.52 -0.55 8.28 7.04 1pguA1 THR 30 HA -0.01 0.22 0.91 -0.75 4.39 4.75 1pguA1 THR 30 HB 0.00 -0.08 -0.10 -0.04 4.32 4.10 1pguA1 THR 30 HG23 -0.24 -0.01 -0.19 -0.04 1.22 0.74 1pguA1 ASN 31 H -0.18 0.29 -0.09 -0.55 8.53 8.00 1pguA1 ASN 31 HA 0.02 0.07 0.40 -0.75 4.76 4.49 1pguA1 ASN 31 HB2 0.07 0.04 -0.02 -0.04 2.88 2.93 1pguA1 ASN 31 HB3 0.05 0.05 0.00 -0.04 2.79 2.85 1pguA1 ASN 31 HD21 0.11 0.07 -0.20 -0.04 7.03 6.97 1pguA1 ASN 31 HD22 0.08 -0.05 -0.06 -0.04 7.74 7.66 1pguA1 ALA 32 H -0.35 0.19 -0.02 -0.55 8.40 7.67 1pguA1 ALA 32 HA 0.14 0.21 1.01 -0.75 4.34 4.94 1pguA1 ALA 32 HB3 0.05 0.00 -0.27 -0.04 1.41 1.16 1pguA1 ILE 33 H 0.28 0.63 0.28 -0.55 8.25 8.89 1pguA1 ILE 33 HA 0.52 0.19 1.17 -0.75 4.18 5.30 1pguA1 ILE 33 HB 0.34 0.08 0.06 -0.04 1.89 2.34 1pguA1 ILE 33 HG12 0.30 0.14 0.12 -0.04 1.49 2.01 1pguA1 ILE 33 HG13 0.46 -0.05 -0.13 -0.04 1.21 1.45 1pguA1 ILE 33 HG23 0.35 -0.03 -0.16 -0.04 0.93 1.05 1pguA1 ILE 33 HD13 0.18 0.00 -0.11 -0.04 0.88 0.91 1pguA1 ALA 34 H 0.36 0.65 0.39 -0.55 8.40 9.25 1pguA1 ALA 34 HA -0.04 0.39 1.15 -0.75 4.34 5.09 1pguA1 ALA 34 HB3 -0.50 -0.05 -0.07 -0.04 1.41 0.76 1pguA1 TYR 35 H -0.17 0.57 0.34 -0.55 8.29 8.47 1pguA1 TYR 35 HA 0.12 0.09 0.56 -0.75 4.56 4.57 1pguA1 TYR 35 HB2 0.09 0.08 0.09 -0.04 3.06 3.29 1pguA1 TYR 35 HB3 0.10 0.08 -0.06 -0.04 2.98 3.06 1pguA1 TYR 35 HD2 0.11 0.06 -0.53 -0.04 7.15 6.76 1pguA1 TYR 35 HE2 -0.03 0.04 -0.41 -0.04 6.85 6.41 1pguA1 PRO 36 HA 0.17 0.18 0.81 -0.51 4.44 5.10 1pguA1 PRO 36 HB2 0.09 0.25 -0.19 -0.04 2.28 2.39 1pguA1 PRO 36 HB3 0.10 -0.16 -0.31 -0.04 2.02 1.61 1pguA1 PRO 36 HG2 0.14 0.01 0.00 -0.04 2.03 2.14 1pguA1 PRO 36 HG3 0.11 0.25 -0.26 -0.04 2.03 2.10 1pguA1 PRO 36 HD2 0.24 0.14 0.22 -0.04 3.68 4.24 1pguA1 PRO 36 HD3 0.19 0.03 0.11 -0.04 3.65 3.94 1pguA1 CYS 37 H 0.19 0.52 0.13 -0.55 8.50 8.79 1pguA1 CYS 37 HA 0.14 -0.01 0.50 -0.75 4.58 4.45 1pguA1 CYS 37 HB2 0.25 0.24 -0.11 -0.04 2.97 3.32 1pguA1 CYS 37 HB3 0.39 -0.07 -0.10 -0.04 2.97 3.15 1pguA1 GLY 38 H 0.08 0.15 0.16 -0.55 8.43 8.28 1pguA1 GLY 38 HA2 0.07 0.03 0.37 -0.51 4.01 3.97 1pguA1 GLY 38 HA3 0.09 0.06 0.43 -0.51 4.01 4.08 1pguA1 LYS 39 H 0.03 0.16 0.11 -0.55 8.42 8.16 1pguA1 LYS 39 HA -0.02 0.06 0.66 -0.75 4.32 4.26 1pguA1 LYS 39 HB2 -0.03 -0.04 0.04 -0.04 1.87 1.80 1pguA1 LYS 39 HB3 -0.03 0.19 -0.04 -0.04 1.79 1.87 1pguA1 LYS 39 HG2 -0.00 -0.05 -0.57 -0.04 1.46 0.80 1pguA1 LYS 39 HG3 0.01 -0.14 -0.12 -0.04 1.46 1.18 1pguA1 LYS 39 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1pguA1 LYS 39 HD3 -0.02 0.08 -0.02 -0.04 1.68 1.69 1pguA1 LYS 39 HE2 -0.00 0.07 -0.07 -0.04 2.99 2.95 1pguA1 LYS 39 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1pguA1 SER 40 H 0.02 0.50 -0.50 -0.55 8.46 7.93 1pguA1 SER 40 HA -0.22 0.21 0.94 -0.75 4.49 4.66 1pguA1 SER 40 HB2 -0.05 0.13 -0.05 -0.04 3.95 3.93 1pguA1 SER 40 HB3 -0.77 0.00 -0.11 -0.04 3.93 3.01 1pguA1 ALA 41 H -0.34 0.50 0.26 -0.55 8.40 8.28 1pguA1 ALA 41 HA 0.01 0.20 0.84 -0.75 4.34 4.64 1pguA1 ALA 41 HB3 0.20 -0.04 -0.05 -0.04 1.41 1.48 1pguA1 PHE 42 H -0.03 0.73 0.28 -0.55 8.34 8.78 1pguA1 PHE 42 HA -0.13 0.35 1.21 -0.75 4.62 5.30 1pguA1 PHE 42 HB2 -0.88 0.07 -0.07 -0.04 3.15 2.23 1pguA1 PHE 42 HB3 -0.32 0.01 -0.11 -0.04 3.06 2.60 1pguA1 PHE 42 HD2 -0.09 0.04 -0.23 -0.04 7.28 6.95 1pguA1 PHE 42 HE2 -0.01 0.03 -0.17 -0.04 7.38 7.19 1pguA1 PHE 42 HZ 0.00 0.01 -0.13 -0.04 7.32 7.16 1pguA1 VAL 43 H 0.00 0.47 0.26 -0.55 8.24 8.42 1pguA1 VAL 43 HA 0.01 0.30 0.90 -0.75 4.13 4.57 1pguA1 VAL 43 HB -0.14 -0.09 0.08 -0.04 2.12 1.93 1pguA1 VAL 43 HG13 0.15 -0.00 -0.28 -0.04 0.97 0.79 1pguA1 VAL 43 HG23 -0.01 -0.02 -0.31 -0.04 0.95 0.57 1pguA1 ARG 44 H 0.14 0.63 0.23 -0.55 8.46 8.90 1pguA1 ARG 44 HA 0.02 0.35 1.15 -0.75 4.34 5.10 1pguA1 ARG 44 HB2 0.23 -0.04 -0.06 -0.04 1.90 1.99 1pguA1 ARG 44 HB3 0.24 -0.08 0.05 -0.04 1.80 1.97 1pguA1 ARG 44 HG2 0.06 0.18 0.04 -0.04 1.67 1.90 1pguA1 ARG 44 HG3 0.06 -0.04 0.01 -0.04 1.67 1.67 1pguA1 ARG 44 HD2 0.13 -0.05 -0.11 -0.04 3.22 3.16 1pguA1 ARG 44 HD3 0.06 0.00 -0.04 -0.04 3.22 3.20 1pguA1 CYS 45 H -0.03 0.60 0.23 -0.55 8.50 8.76 1pguA1 CYS 45 HA 0.05 -0.04 0.56 -0.75 4.58 4.39 1pguA1 CYS 45 HB2 -0.07 0.11 -0.02 -0.04 2.97 2.94 1pguA1 CYS 45 HB3 -0.04 0.03 0.11 -0.04 2.97 3.03 1pguA1 LEU 46 H 0.11 0.83 0.57 -0.55 8.37 9.33 1pguA1 LEU 46 HA 0.11 0.12 0.55 -0.75 4.35 4.38 1pguA1 LEU 46 HB2 0.19 0.06 0.09 -0.04 1.64 1.93 1pguA1 LEU 46 HB3 0.19 -0.09 0.08 -0.04 1.64 1.78 1pguA1 LEU 46 HG 0.27 0.00 -0.03 -0.04 1.64 1.84 1pguA1 LEU 46 HD13 0.32 -0.04 -0.16 -0.04 0.93 1.02 1pguA1 LEU 46 HD23 0.33 0.00 -0.12 -0.04 0.89 1.06 1pguA1 ASP 47 H 0.04 0.07 -0.22 -0.55 8.40 7.75 1pguA1 ASP 47 HA 0.03 -0.08 0.40 -0.75 4.63 4.22 1pguA1 ASP 47 HB2 0.02 0.02 -0.01 -0.04 2.71 2.69 1pguA1 ASP 47 HB3 0.02 0.16 -0.15 -0.04 2.70 2.69 1pguA1 ASP 48 H 0.00 0.01 0.20 -0.55 8.40 8.07 1pguA1 ASP 48 HA -0.02 0.18 0.57 -0.75 4.63 4.61 1pguA1 ASP 48 HB2 -0.03 -0.03 0.02 -0.04 2.71 2.64 1pguA1 ASP 48 HB3 -0.04 0.07 0.09 -0.04 2.70 2.79 1pguA1 GLY 49 H 0.00 0.00 0.05 -0.55 8.43 7.94 1pguA1 GLY 49 HA2 0.00 0.12 0.76 -0.51 4.01 4.37 1pguA1 GLY 49 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 1pguA1 ASP 50 H 0.01 0.07 0.11 -0.55 8.40 8.04 1pguA1 ASP 50 HA 0.02 0.07 0.27 -0.75 4.63 4.24 1pguA1 ASP 50 HB2 0.03 0.07 0.05 -0.04 2.71 2.82 1pguA1 ASP 50 HB3 0.02 0.01 0.13 -0.04 2.70 2.82 1pguA1 SER 51 H 0.05 0.24 0.16 -0.55 8.46 8.36 1pguA1 SER 51 HA 0.05 0.14 0.71 -0.75 4.49 4.63 1pguA1 SER 51 HB2 0.05 -0.19 0.22 -0.04 3.95 4.00 1pguA1 SER 51 HB3 0.04 0.17 -0.06 -0.04 3.93 4.04 1pguA1 LYS 52 H 0.09 0.14 0.16 -0.55 8.42 8.25 1pguA1 LYS 52 HA 0.17 0.12 0.63 -0.75 4.32 4.49 1pguA1 LYS 52 HB2 0.10 0.01 0.10 -0.04 1.87 2.04 1pguA1 LYS 52 HB3 0.14 0.01 0.11 -0.04 1.79 2.00 1pguA1 LYS 52 HG2 0.06 -0.02 -0.02 -0.04 1.46 1.44 1pguA1 LYS 52 HG3 0.05 0.00 0.03 -0.04 1.46 1.51 1pguA1 LYS 52 HD2 0.04 -0.02 0.05 -0.04 1.69 1.71 1pguA1 LYS 52 HD3 0.07 0.05 0.03 -0.04 1.68 1.79 1pguA1 LYS 52 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1pguA1 LYS 52 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1pguA1 VAL 53 H 0.11 -0.01 -0.15 -0.55 8.24 7.64 1pguA1 VAL 53 HA 0.20 0.13 0.59 -0.75 4.13 4.29 1pguA1 VAL 53 HB 0.02 -0.01 0.02 -0.04 2.12 2.10 1pguA1 VAL 53 HG13 -0.07 0.09 -0.14 -0.04 0.97 0.81 1pguA1 VAL 53 HG23 0.11 -0.02 0.03 -0.04 0.95 1.03 1pguA1 PRO 54 HA -0.80 0.12 0.38 -0.51 4.44 3.63 1pguA1 PRO 54 HB2 -0.73 0.10 -0.13 -0.04 2.28 1.48 1pguA1 PRO 54 HB3 -2.24 -0.02 -0.03 -0.04 2.02 -0.31 1pguA1 PRO 54 HG2 -0.82 0.02 -0.14 -0.04 2.03 1.06 1pguA1 PRO 54 HG3 -0.88 0.01 -0.10 -0.04 2.03 1.01 1pguA1 PRO 54 HD2 -0.24 0.03 0.13 -0.04 3.68 3.56 1pguA1 PRO 54 HD3 -0.10 0.14 0.12 -0.04 3.65 3.78 1pguA1 PRO 55 HA -0.11 0.09 0.47 -0.51 4.44 4.38 1pguA1 PRO 55 HB2 -0.12 -0.01 0.11 -0.04 2.28 2.22 1pguA1 PRO 55 HB3 -0.08 0.08 0.12 -0.04 2.02 2.10 1pguA1 PRO 55 HG2 -0.07 0.02 0.09 -0.04 2.03 2.03 1pguA1 PRO 55 HG3 -0.07 0.06 0.08 -0.04 2.03 2.06 1pguA1 PRO 55 HD2 -0.22 0.07 0.18 -0.04 3.68 3.68 1pguA1 PRO 55 HD3 -0.18 0.13 0.19 -0.04 3.65 3.75 1pguA1 VAL 56 H -0.22 0.13 -0.14 -0.55 8.24 7.46 1pguA1 VAL 56 HA -0.11 0.43 0.99 -0.75 4.13 4.69 1pguA1 VAL 56 HB -0.08 -0.08 -0.05 -0.04 2.12 1.87 1pguA1 VAL 56 HG13 0.08 -0.03 -0.32 -0.04 0.97 0.65 1pguA1 VAL 56 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.66 1pguA1 VAL 57 H -0.12 0.55 0.26 -0.55 8.24 8.39 1pguA1 VAL 57 HA -0.17 0.13 0.82 -0.75 4.13 4.16 1pguA1 VAL 57 HB -0.25 -0.04 0.05 -0.04 2.12 1.84 1pguA1 VAL 57 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.64 1pguA1 VAL 57 HG23 -0.92 0.02 -0.24 -0.04 0.95 -0.24 1pguA1 GLN 58 H -0.11 0.20 0.02 -0.55 8.47 8.03 1pguA1 GLN 58 HA -0.44 0.39 1.12 -0.75 4.36 4.67 1pguA1 GLN 58 HB2 -0.10 0.03 -0.19 -0.04 2.15 1.85 1pguA1 GLN 58 HB3 -0.15 -0.02 0.05 -0.04 2.02 1.86 1pguA1 GLN 58 HG2 -0.44 -0.06 -0.43 -0.04 2.40 1.43 1pguA1 GLN 58 HG3 -1.28 0.08 -0.16 -0.04 2.39 0.99 1pguA1 GLN 58 HE21 0.05 -0.15 -0.08 -0.04 6.97 6.76 1pguA1 GLN 58 HE22 -0.18 0.02 -0.16 -0.04 7.69 7.33 1pguA1 PHE 59 H -0.41 0.72 0.22 -0.55 8.34 8.32 1pguA1 PHE 59 HA -0.56 0.11 0.77 -0.75 4.62 4.18 1pguA1 PHE 59 HB2 -2.21 0.05 -0.08 -0.04 3.15 0.86 1pguA1 PHE 59 HB3 -1.04 0.02 0.10 -0.04 3.06 2.09 1pguA1 PHE 59 HD2 -0.59 0.07 -0.09 -0.04 7.28 6.64 1pguA1 PHE 59 HE2 -0.42 0.08 -0.16 -0.04 7.38 6.84 1pguA1 PHE 59 HZ -0.29 0.08 -0.15 -0.04 7.32 6.92 1pguA1 THR 60 H -0.57 0.19 0.15 -0.55 8.28 7.49 1pguA1 THR 60 HA -0.47 0.33 0.96 -0.75 4.39 4.45 1pguA1 THR 60 HB -0.24 0.00 0.16 -0.04 4.32 4.20 1pguA1 THR 60 HG23 -0.22 0.04 -0.19 -0.04 1.22 0.81 1pguA1 GLY 61 H -2.60 0.07 -0.12 -0.55 8.43 5.24 1pguA1 GLY 61 HA2 -0.46 0.08 0.30 -0.51 4.01 3.43 1pguA1 GLY 61 HA3 -0.92 0.03 0.23 -0.51 4.01 2.84 1pguA1 HIS 62 H -0.49 0.17 -0.43 -0.55 8.41 7.11 1pguA1 HIS 62 HA -0.09 0.05 0.37 -0.75 4.63 4.21 1pguA1 HIS 62 HB2 -0.15 0.18 -0.14 -0.04 3.26 3.11 1pguA1 HIS 62 HB3 -0.05 -0.00 -0.05 -0.04 3.20 3.05 1pguA1 HIS 62 HD2 -0.06 0.03 -0.23 -0.04 6.97 6.66 1pguA1 HIS 62 HE1 0.16 0.18 -0.33 -0.04 7.75 7.72 1pguA1 GLY 63 H -0.20 0.28 -0.53 -0.55 8.43 7.43 1pguA1 GLY 63 HA2 -0.10 0.06 0.30 -0.51 4.01 3.75 1pguA1 GLY 63 HA3 -0.07 -0.05 0.35 -0.51 4.01 3.73 1pguA1 SER 64 H -0.03 0.11 0.21 -0.55 8.46 8.21 1pguA1 SER 64 HA -0.02 0.14 0.58 -0.75 4.49 4.44 1pguA1 SER 64 HB2 -0.01 -0.00 0.15 -0.04 3.95 4.04 1pguA1 SER 64 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.95 1pguA1 SER 65 H 0.01 0.47 -0.22 -0.55 8.46 8.16 1pguA1 SER 65 HA 0.00 0.12 0.82 -0.75 4.49 4.68 1pguA1 SER 65 HB2 0.02 0.00 0.03 -0.04 3.95 3.96 1pguA1 SER 65 HB3 0.05 0.12 0.06 -0.04 3.93 4.13 1pguA1 VAL 66 H -0.01 0.10 0.13 -0.55 8.24 7.91 1pguA1 VAL 66 HA -0.01 0.09 0.18 -0.75 4.13 3.64 1pguA1 VAL 66 HB -0.01 -0.11 0.10 -0.04 2.12 2.05 1pguA1 VAL 66 HG13 0.00 0.06 -0.13 -0.04 0.97 0.86 1pguA1 VAL 66 HG23 0.01 -0.00 0.02 -0.04 0.95 0.93 1pguA1 VAL 67 H -0.03 0.59 0.32 -0.55 8.24 8.56 1pguA1 VAL 67 HA -0.24 0.04 0.63 -0.75 4.13 3.80 1pguA1 VAL 67 HB -0.02 0.09 0.01 -0.04 2.12 2.16 1pguA1 VAL 67 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.64 1pguA1 VAL 67 HG23 -0.20 -0.05 -0.34 -0.04 0.95 0.32 1pguA1 THR 68 H -0.06 0.55 0.40 -0.55 8.28 8.61 1pguA1 THR 68 HA 0.02 0.23 1.04 -0.75 4.39 4.93 1pguA1 THR 68 HB 0.04 0.06 0.08 -0.04 4.32 4.46 1pguA1 THR 68 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.95 1pguA1 THR 69 H 0.04 0.18 0.21 -0.55 8.28 8.15 1pguA1 THR 69 HA 0.13 0.20 0.63 -0.75 4.39 4.60 1pguA1 THR 69 HB 0.15 0.28 -0.26 -0.04 4.32 4.45 1pguA1 THR 69 HG23 0.07 -0.07 -0.26 -0.04 1.22 0.92 1pguA1 VAL 70 H 0.15 0.40 0.12 -0.55 8.24 8.35 1pguA1 VAL 70 HA 0.18 0.18 0.96 -0.75 4.13 4.70 1pguA1 VAL 70 HB 0.09 0.01 -0.11 -0.04 2.12 2.07 1pguA1 VAL 70 HG13 0.19 -0.01 -0.28 -0.04 0.97 0.83 1pguA1 VAL 70 HG23 0.17 0.01 -0.36 -0.04 0.95 0.73 1pguA1 LYS 71 H 0.14 0.69 0.25 -0.55 8.42 8.94 1pguA1 LYS 71 HA 0.13 0.17 1.09 -0.75 4.32 4.96 1pguA1 LYS 71 HB2 0.30 -0.07 0.01 -0.04 1.87 2.07 1pguA1 LYS 71 HB3 0.39 0.06 0.00 -0.04 1.79 2.20 1pguA1 LYS 71 HG2 0.13 -0.11 -0.32 -0.04 1.46 1.12 1pguA1 LYS 71 HG3 0.14 0.22 -0.06 -0.04 1.46 1.71 1pguA1 LYS 71 HD2 0.21 -0.04 0.04 -0.04 1.69 1.86 1pguA1 LYS 71 HD3 0.17 0.24 -0.26 -0.04 1.68 1.79 1pguA1 LYS 71 HE2 0.18 0.08 -0.10 -0.04 2.99 3.11 1pguA1 LYS 71 HE3 0.14 -0.10 -0.03 -0.04 2.99 2.96 1pguA1 PHE 72 H 0.22 0.12 0.10 -0.55 8.34 8.23 1pguA1 PHE 72 HA -0.03 0.09 0.50 -0.75 4.62 4.43 1pguA1 PHE 72 HB2 -0.01 0.00 -0.02 -0.04 3.15 3.08 1pguA1 PHE 72 HB3 -0.11 0.14 -0.03 -0.04 3.06 3.03 1pguA1 PHE 72 HD2 0.03 0.00 -0.22 -0.04 7.28 7.05 1pguA1 PHE 72 HE2 0.06 0.05 -0.27 -0.04 7.38 7.18 1pguA1 PHE 72 HZ 0.01 0.03 -0.50 -0.04 7.32 6.81 1pguA1 SER 73 H -0.23 0.43 0.25 -0.55 8.46 8.36 1pguA1 SER 73 HA -2.36 0.09 0.54 -0.75 4.49 2.01 1pguA1 SER 73 HB2 -1.77 0.02 -0.01 -0.04 3.95 2.15 1pguA1 SER 73 HB3 -0.52 0.01 0.13 -0.04 3.93 3.51 1pguA1 PRO 74 HA -0.13 0.11 0.50 -0.51 4.44 4.41 1pguA1 PRO 74 HB2 -0.09 0.13 -0.00 -0.04 2.28 2.28 1pguA1 PRO 74 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1pguA1 PRO 74 HG2 -0.01 0.19 -0.04 -0.04 2.03 2.12 1pguA1 PRO 74 HG3 -0.02 0.08 0.00 -0.04 2.03 2.05 1pguA1 PRO 74 HD2 -0.46 -0.00 0.18 -0.04 3.68 3.35 1pguA1 PRO 74 HD3 -0.80 0.12 0.25 -0.04 3.65 3.19 1pguA1 ILE 75 H -0.35 0.07 -0.22 -0.55 8.25 7.20 1pguA1 ILE 75 HA -0.13 0.06 0.43 -0.75 4.18 3.78 1pguA1 ILE 75 HB -0.23 -0.07 0.09 -0.04 1.89 1.63 1pguA1 ILE 75 HG12 -0.36 -0.10 -0.10 -0.04 1.49 0.88 1pguA1 ILE 75 HG13 -0.29 0.09 -0.02 -0.04 1.21 0.94 1pguA1 ILE 75 HG23 -0.11 0.02 -0.10 -0.04 0.93 0.70 1pguA1 ILE 75 HD13 -0.16 -0.00 -0.11 -0.04 0.88 0.57 1pguA1 LYS 76 H -0.08 0.16 0.29 -0.55 8.42 8.23 1pguA1 LYS 76 HA -0.10 -0.03 0.41 -0.75 4.32 3.85 1pguA1 LYS 76 HB2 -0.05 -0.00 0.19 -0.04 1.87 1.96 1pguA1 LYS 76 HB3 -0.05 -0.00 0.07 -0.04 1.79 1.76 1pguA1 LYS 76 HG2 -0.06 -0.01 0.16 -0.04 1.46 1.50 1pguA1 LYS 76 HG3 -0.05 0.07 0.21 -0.04 1.46 1.65 1pguA1 LYS 76 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.68 1pguA1 LYS 76 HD3 -0.03 -0.01 0.08 -0.04 1.68 1.69 1pguA1 LYS 76 HE2 -0.03 -0.01 0.07 -0.04 2.99 2.99 1pguA1 LYS 76 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 1pguA1 GLY 77 H -0.09 0.09 0.18 -0.55 8.43 8.06 1pguA1 GLY 77 HA2 -0.08 0.01 0.34 -0.51 4.01 3.78 1pguA1 GLY 77 HA3 -0.07 0.13 0.46 -0.51 4.01 4.02 1pguA1 SER 78 H -0.11 0.52 -0.48 -0.55 8.46 7.84 1pguA1 SER 78 HA -0.09 0.06 0.29 -0.75 4.49 3.99 1pguA1 SER 78 HB2 0.12 -0.01 0.04 -0.04 3.95 4.07 1pguA1 SER 78 HB3 -0.10 0.04 0.04 -0.04 3.93 3.87 1pguA1 GLN 79 H -0.13 0.00 -0.32 -0.55 8.47 7.47 1pguA1 GLN 79 HA -0.08 -0.03 0.23 -0.75 4.36 3.73 1pguA1 GLN 79 HB2 -0.66 0.24 -0.19 -0.04 2.15 1.50 1pguA1 GLN 79 HB3 -1.42 -0.02 0.32 -0.04 2.02 0.86 1pguA1 GLN 79 HG2 -0.81 -0.06 -0.00 -0.04 2.40 1.49 1pguA1 GLN 79 HG3 -0.35 -0.03 -0.14 -0.04 2.39 1.83 1pguA1 GLN 79 HE21 -0.25 -0.05 0.03 -0.04 6.97 6.66 1pguA1 GLN 79 HE22 -0.21 -0.04 0.01 -0.04 7.69 7.41 1pguA1 TYR 80 H -0.06 -0.02 -0.23 -0.55 8.29 7.43 1pguA1 TYR 80 HA -0.13 0.30 1.02 -0.75 4.56 5.00 1pguA1 TYR 80 HB2 -0.18 -0.12 0.02 -0.04 3.06 2.74 1pguA1 TYR 80 HB3 0.11 0.03 -0.02 -0.04 2.98 3.05 1pguA1 TYR 80 HD2 0.05 0.00 -0.17 -0.04 7.15 6.99 1pguA1 TYR 80 HE2 0.12 -0.04 -0.08 -0.04 6.85 6.81 1pguA1 LEU 81 H -0.26 0.75 0.42 -0.55 8.37 8.74 1pguA1 LEU 81 HA 0.05 0.18 0.73 -0.75 4.35 4.55 1pguA1 LEU 81 HB2 -2.01 -0.02 -0.14 -0.04 1.64 -0.57 1pguA1 LEU 81 HB3 -0.55 -0.02 -0.14 -0.04 1.64 0.89 1pguA1 LEU 81 HG -0.17 0.06 -0.12 -0.04 1.64 1.37 1pguA1 LEU 81 HD13 -0.23 -0.03 -0.45 -0.04 0.93 0.19 1pguA1 LEU 81 HD23 -0.68 -0.01 -0.34 -0.04 0.89 -0.19 1pguA1 CYS 82 H 0.19 0.58 0.24 -0.55 8.50 8.96 1pguA1 CYS 82 HA 0.02 0.33 1.04 -0.75 4.58 5.22 1pguA1 CYS 82 HB2 -0.40 -0.02 -0.19 -0.04 2.97 2.32 1pguA1 CYS 82 HB3 -0.28 -0.02 -0.01 -0.04 2.97 2.62 1pguA1 SER 83 H 0.36 0.59 0.34 -0.55 8.46 9.19 1pguA1 SER 83 HA 0.21 0.36 1.10 -0.75 4.49 5.41 1pguA1 SER 83 HB2 0.31 0.07 0.06 -0.04 3.95 4.35 1pguA1 SER 83 HB3 0.52 -0.07 -0.06 -0.04 3.93 4.28 1pguA1 GLY 84 H 0.08 0.49 0.35 -0.55 8.43 8.80 1pguA1 GLY 84 HA2 0.17 0.38 1.09 -0.51 4.01 5.14 1pguA1 GLY 84 HA3 0.06 -0.01 0.27 -0.51 4.01 3.82 1pguA1 ASP 85 H 0.04 0.31 0.25 -0.55 8.40 8.46 1pguA1 ASP 85 HA -0.10 0.20 1.10 -0.75 4.63 5.07 1pguA1 ASP 85 HB2 -0.04 0.08 -0.12 -0.04 2.71 2.58 1pguA1 ASP 85 HB3 -0.30 0.05 -0.27 -0.04 2.70 2.14 1pguA1 GLU 86 H -0.02 0.64 0.20 -0.55 8.60 8.87 1pguA1 GLU 86 HA 0.00 0.04 0.53 -0.75 4.29 4.11 1pguA1 GLU 86 HB2 -0.01 -0.08 0.12 -0.04 2.09 2.09 1pguA1 GLU 86 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 1pguA1 GLU 86 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1pguA1 GLU 86 HG3 -0.02 0.20 0.04 -0.04 2.34 2.52 1pguA1 SER 87 H 0.02 0.04 -0.29 -0.55 8.46 7.68 1pguA1 SER 87 HA 0.01 0.21 0.57 -0.75 4.49 4.54 1pguA1 SER 87 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 1pguA1 SER 87 HB3 0.02 -0.04 0.04 -0.04 3.93 3.90 1pguA1 GLY 88 H 0.03 0.22 -0.55 -0.55 8.43 7.58 1pguA1 GLY 88 HA2 0.03 -0.05 0.18 -0.51 4.01 3.66 1pguA1 GLY 88 HA3 0.02 0.43 0.34 -0.51 4.01 4.29 1pguA1 LYS 89 H 0.07 -0.03 -0.21 -0.55 8.42 7.70 1pguA1 LYS 89 HA 0.08 0.21 0.99 -0.75 4.32 4.84 1pguA1 LYS 89 HB2 0.06 0.06 -0.13 -0.04 1.87 1.82 1pguA1 LYS 89 HB3 0.13 -0.09 -0.03 -0.04 1.79 1.76 1pguA1 LYS 89 HG2 0.10 0.02 -0.51 -0.04 1.46 1.03 1pguA1 LYS 89 HG3 0.05 0.01 -0.25 -0.04 1.46 1.23 1pguA1 LYS 89 HD2 0.06 -0.02 -0.16 -0.04 1.69 1.53 1pguA1 LYS 89 HD3 -0.01 -0.00 -0.20 -0.04 1.68 1.42 1pguA1 LYS 89 HE2 0.01 -0.01 -0.16 -0.04 2.99 2.79 1pguA1 LYS 89 HE3 0.03 -0.00 -0.12 -0.04 2.99 2.86 1pguA1 VAL 90 H 0.11 0.67 0.35 -0.55 8.24 8.83 1pguA1 VAL 90 HA 0.18 0.27 0.98 -0.75 4.13 4.80 1pguA1 VAL 90 HB 0.14 0.02 0.09 -0.04 2.12 2.32 1pguA1 VAL 90 HG13 0.09 -0.02 -0.31 -0.04 0.97 0.70 1pguA1 VAL 90 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.73 1pguA1 ILE 91 H 0.25 0.79 0.34 -0.55 8.25 9.07 1pguA1 ILE 91 HA -0.02 0.25 1.20 -0.75 4.18 4.85 1pguA1 ILE 91 HB 0.20 -0.06 -0.00 -0.04 1.89 1.98 1pguA1 ILE 91 HG12 -0.03 0.03 -0.18 -0.04 1.49 1.26 1pguA1 ILE 91 HG13 0.04 -0.06 -0.58 -0.04 1.21 0.58 1pguA1 ILE 91 HG23 0.12 0.01 -0.23 -0.04 0.93 0.79 1pguA1 ILE 91 HD13 -0.32 -0.01 -0.29 -0.04 0.88 0.22 1pguA1 VAL 92 H -0.04 0.71 0.35 -0.55 8.24 8.70 1pguA1 VAL 92 HA 0.06 0.26 1.05 -0.75 4.13 4.75 1pguA1 VAL 92 HB -0.04 -0.04 0.23 -0.04 2.12 2.24 1pguA1 VAL 92 HG13 0.26 -0.00 -0.10 -0.04 0.97 1.09 1pguA1 VAL 92 HG23 0.04 0.00 -0.08 -0.04 0.95 0.87 1pguA1 TRP 93 H -0.32 0.66 0.39 -0.55 7.97 8.15 1pguA1 TRP 93 HA -0.01 0.05 1.09 -0.75 4.62 5.00 1pguA1 TRP 93 HB2 -0.40 0.08 -0.03 -0.04 3.23 2.84 1pguA1 TRP 93 HB3 -0.58 -0.06 -0.17 -0.04 3.23 2.37 1pguA1 TRP 93 HD1 -0.38 0.05 -0.34 -0.04 7.22 6.51 1pguA1 TRP 93 HE1 0.05 -0.02 -0.20 -0.04 10.20 9.98 1pguA1 TRP 93 HE3 -0.03 0.08 -0.45 -0.04 7.59 7.15 1pguA1 TRP 93 HZ2 0.02 0.01 -0.26 -0.04 7.44 7.17 1pguA1 TRP 93 HZ3 0.14 0.02 -0.29 -0.04 7.13 6.96 1pguA1 TRP 93 HH2 -0.05 0.06 -0.32 -0.04 7.19 6.84 1pguA1 GLY 94 H 0.26 0.69 0.42 -0.55 8.43 9.25 1pguA1 GLY 94 HA2 -0.08 0.29 1.07 -0.51 4.01 4.78 1pguA1 GLY 94 HA3 -0.27 0.03 0.37 -0.51 4.01 3.62 1pguA1 TRP 95 H -0.43 0.45 0.32 -0.55 7.97 7.76 1pguA1 TRP 95 HA 0.12 0.33 1.26 -0.75 4.62 5.57 1pguA1 TRP 95 HB2 0.13 0.04 0.04 -0.04 3.23 3.40 1pguA1 TRP 95 HB3 0.29 -0.08 -0.09 -0.04 3.23 3.31 1pguA1 TRP 95 HD1 0.09 -0.03 -0.12 -0.04 7.22 7.12 1pguA1 TRP 95 HE1 0.06 -0.07 -0.13 -0.04 10.20 10.01 1pguA1 TRP 95 HE3 0.11 0.05 -0.54 -0.04 7.59 7.17 1pguA1 TRP 95 HZ2 0.02 -0.07 -0.07 -0.04 7.44 7.28 1pguA1 TRP 95 HZ3 0.17 -0.01 -0.09 -0.04 7.13 7.16 1pguA1 TRP 95 HH2 0.04 -0.01 -0.03 -0.04 7.19 7.15 1pguA1 THR 96 H 0.33 0.55 0.42 -0.55 8.28 9.04 1pguA1 THR 96 HA -0.12 0.18 0.88 -0.75 4.39 4.58 1pguA1 THR 96 HB 0.09 -0.07 0.08 -0.04 4.32 4.38 1pguA1 THR 96 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 1pguA1 PHE 97 H 0.25 0.23 0.17 -0.55 8.34 8.44 1pguA1 PHE 97 HA 0.20 0.32 1.09 -0.75 4.62 5.47 1pguA1 PHE 97 HB2 0.53 0.03 -0.14 -0.04 3.15 3.53 1pguA1 PHE 97 HB3 0.42 0.02 0.12 -0.04 3.06 3.58 1pguA1 PHE 97 HD2 0.13 0.23 -0.07 -0.04 7.28 7.53 1pguA1 PHE 97 HE2 0.03 0.04 -0.32 -0.04 7.38 7.09 1pguA1 PHE 97 HZ 0.01 0.07 -0.09 -0.04 7.32 7.26 1pguA1 ASP 98 H -0.06 0.61 0.16 -0.55 8.40 8.56 1pguA1 ASP 98 HA -0.25 0.17 0.94 -0.75 4.63 4.74 1pguA1 ASP 98 HB2 -0.06 0.06 0.03 -0.04 2.71 2.70 1pguA1 ASP 98 HB3 -0.07 0.06 0.21 -0.04 2.70 2.85 1pguA1 LYS 99 H -0.65 0.28 0.01 -0.55 8.42 7.51 1pguA1 LYS 99 HA -0.82 0.12 0.31 -0.75 4.32 3.17 1pguA1 LYS 99 HB2 -0.18 -0.11 0.13 -0.04 1.87 1.68 1pguA1 LYS 99 HB3 -0.09 0.07 -0.01 -0.04 1.79 1.72 1pguA1 LYS 99 HG2 -0.09 0.08 -0.01 -0.04 1.46 1.40 1pguA1 LYS 99 HG3 -0.21 0.00 0.10 -0.04 1.46 1.31 1pguA1 LYS 99 HD2 0.12 -0.05 0.12 -0.04 1.69 1.84 1pguA1 LYS 99 HD3 0.01 -0.08 0.01 -0.04 1.68 1.58 1pguA1 LYS 99 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.89 1pguA1 LYS 99 HE3 0.20 0.10 0.02 -0.04 2.99 3.27 1pguA1 GLU 100 H -0.15 0.05 -0.12 -0.55 8.60 7.84 1pguA1 GLU 100 HA -0.05 0.09 0.35 -0.75 4.29 3.93 1pguA1 GLU 100 HB2 -0.06 -0.02 0.10 -0.04 2.09 2.07 1pguA1 GLU 100 HB3 -0.06 -0.06 0.05 -0.04 1.99 1.87 1pguA1 GLU 100 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.21 1pguA1 GLU 100 HG3 -0.03 0.06 -0.23 -0.04 2.34 2.10 1pguA1 SER 101 H -0.09 0.08 -0.21 -0.55 8.46 7.69 1pguA1 SER 101 HA -0.01 0.15 0.65 -0.75 4.49 4.52 1pguA1 SER 101 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.93 1pguA1 SER 101 HB3 0.00 0.02 0.09 -0.04 3.93 4.01 1pguA1 ASN 102 H -0.08 0.32 -0.27 -0.55 8.53 7.95 1pguA1 ASN 102 HA 0.23 -0.03 0.26 -0.75 4.76 4.47 1pguA1 ASN 102 HB2 0.06 0.05 -0.07 -0.04 2.88 2.87 1pguA1 ASN 102 HB3 0.05 0.16 0.02 -0.04 2.79 2.97 1pguA1 ASN 102 HD21 -0.04 -0.09 -0.06 -0.04 7.03 6.81 1pguA1 ASN 102 HD22 0.00 0.07 0.09 -0.04 7.74 7.86 1pguA1 SER 103 H 0.05 0.13 -0.19 -0.55 8.46 7.91 1pguA1 SER 103 HA 0.12 0.22 0.93 -0.75 4.49 5.01 1pguA1 SER 103 HB2 0.07 0.01 -0.09 -0.04 3.95 3.90 1pguA1 SER 103 HB3 0.06 0.12 -0.08 -0.04 3.93 3.98 1pguA1 VAL 104 H 0.12 0.25 0.17 -0.55 8.24 8.23 1pguA1 VAL 104 HA 0.31 0.30 1.12 -0.75 4.13 5.11 1pguA1 VAL 104 HB 0.06 -0.01 0.16 -0.04 2.12 2.28 1pguA1 VAL 104 HG13 0.14 -0.01 -0.13 -0.04 0.97 0.92 1pguA1 VAL 104 HG23 0.01 0.05 -0.10 -0.04 0.95 0.87 1pguA1 GLU 105 H 0.24 0.52 0.32 -0.55 8.60 9.14 1pguA1 GLU 105 HA 0.11 0.17 0.90 -0.75 4.29 4.72 1pguA1 GLU 105 HB2 0.12 -0.05 0.13 -0.04 2.09 2.25 1pguA1 GLU 105 HB3 0.09 0.02 -0.08 -0.04 1.99 1.98 1pguA1 GLU 105 HG2 0.07 0.05 -0.05 -0.04 2.34 2.37 1pguA1 GLU 105 HG3 0.08 -0.01 -0.16 -0.04 2.34 2.21 1pguA1 VAL 106 H 0.11 0.23 0.16 -0.55 8.24 8.19 1pguA1 VAL 106 HA 0.26 0.32 1.12 -0.75 4.13 5.08 1pguA1 VAL 106 HB 0.11 -0.04 0.13 -0.04 2.12 2.28 1pguA1 VAL 106 HG13 0.13 -0.03 -0.23 -0.04 0.97 0.80 1pguA1 VAL 106 HG23 0.13 0.03 -0.28 -0.04 0.95 0.79 1pguA1 ASN 107 H 0.17 0.84 0.34 -0.55 8.53 9.33 1pguA1 ASN 107 HA 0.09 0.14 0.99 -0.75 4.76 5.23 1pguA1 ASN 107 HB2 0.07 0.01 0.05 -0.04 2.88 2.97 1pguA1 ASN 107 HB3 0.06 0.06 -0.04 -0.04 2.79 2.83 1pguA1 ASN 107 HD21 0.04 -0.03 -0.18 -0.04 7.03 6.82 1pguA1 ASN 107 HD22 0.04 0.07 -0.16 -0.04 7.74 7.65 1pguA1 VAL 108 H 0.08 0.17 0.15 -0.55 8.24 8.09 1pguA1 VAL 108 HA 0.10 0.10 0.80 -0.75 4.13 4.38 1pguA1 VAL 108 HB 0.05 -0.01 0.13 -0.04 2.12 2.25 1pguA1 VAL 108 HG13 -0.01 0.03 -0.28 -0.04 0.97 0.67 1pguA1 VAL 108 HG23 0.17 0.00 -0.08 -0.04 0.95 1.00 1pguA1 LYS 109 H 0.08 0.58 0.45 -0.55 8.42 8.98 1pguA1 LYS 109 HA -0.02 0.08 0.67 -0.75 4.32 4.29 1pguA1 LYS 109 HB2 0.12 -0.04 -0.00 -0.04 1.87 1.90 1pguA1 LYS 109 HB3 -0.06 0.06 0.06 -0.04 1.79 1.81 1pguA1 LYS 109 HG2 -0.34 0.05 -0.19 -0.04 1.46 0.94 1pguA1 LYS 109 HG3 -0.22 -0.04 0.02 -0.04 1.46 1.18 1pguA1 LYS 109 HD2 -0.73 -0.01 -0.07 -0.04 1.69 0.84 1pguA1 LYS 109 HD3 -0.84 0.03 -0.10 -0.04 1.68 0.74 1pguA1 LYS 109 HE2 -3.03 -0.03 -0.09 -0.04 2.99 -0.20 1pguA1 LYS 109 HE3 -1.21 -0.01 -0.10 -0.04 2.99 1.63 1pguA1 SER 110 H -0.11 0.42 0.30 -0.55 8.46 8.52 1pguA1 SER 110 HA -0.27 0.10 0.52 -0.75 4.49 4.09 1pguA1 SER 110 HB2 -0.82 -0.01 -0.04 -0.04 3.95 3.04 1pguA1 SER 110 HB3 -0.24 0.17 -0.07 -0.04 3.93 3.75 1pguA1 GLU 111 H -0.52 0.29 0.12 -0.55 8.60 7.94 1pguA1 GLU 111 HA -0.32 0.25 0.99 -0.75 4.29 4.46 1pguA1 GLU 111 HB2 -0.10 0.01 -0.09 -0.04 2.09 1.87 1pguA1 GLU 111 HB3 -0.10 0.01 -0.04 -0.04 1.99 1.82 1pguA1 GLU 111 HG2 -0.15 -0.08 -0.10 -0.04 2.34 1.97 1pguA1 GLU 111 HG3 -0.12 0.01 0.04 -0.04 2.34 2.23 1pguA1 PHE 112 H -0.09 0.73 0.28 -0.55 8.34 8.70 1pguA1 PHE 112 HA -0.00 0.19 0.98 -0.75 4.62 5.03 1pguA1 PHE 112 HB2 -0.01 -0.06 -0.01 -0.04 3.15 3.02 1pguA1 PHE 112 HB3 -0.01 0.06 -0.10 -0.04 3.06 2.97 1pguA1 PHE 112 HD2 -0.03 0.01 -0.16 -0.04 7.28 7.06 1pguA1 PHE 112 HE2 -0.05 0.10 -0.32 -0.04 7.38 7.06 1pguA1 PHE 112 HZ -0.10 0.05 -0.70 -0.04 7.32 6.53 1pguA1 GLN 113 H 0.12 0.20 0.06 -0.55 8.47 8.31 1pguA1 GLN 113 HA 0.06 0.11 0.62 -0.75 4.36 4.40 1pguA1 GLN 113 HB2 0.04 -0.02 0.05 -0.04 2.15 2.18 1pguA1 GLN 113 HB3 0.05 -0.03 0.19 -0.04 2.02 2.19 1pguA1 GLN 113 HG2 0.02 -0.06 -0.03 -0.04 2.40 2.29 1pguA1 GLN 113 HG3 0.03 0.01 -0.21 -0.04 2.39 2.17 1pguA1 GLN 113 HE21 0.02 0.59 0.09 -0.04 6.97 7.64 1pguA1 GLN 113 HE22 0.02 0.07 -0.05 -0.04 7.69 7.69 1pguA1 VAL 114 H 0.07 0.37 0.21 -0.55 8.24 8.33 1pguA1 VAL 114 HA 0.02 0.17 0.77 -0.75 4.13 4.34 1pguA1 VAL 114 HB -0.02 -0.07 -0.13 -0.04 2.12 1.86 1pguA1 VAL 114 HG13 0.04 0.00 -0.22 -0.04 0.97 0.75 1pguA1 VAL 114 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1pguA1 LEU 115 H 0.02 0.55 0.14 -0.55 8.37 8.53 1pguA1 LEU 115 HA -0.02 0.10 0.88 -0.75 4.35 4.55 1pguA1 LEU 115 HB2 0.00 0.16 -0.19 -0.04 1.64 1.57 1pguA1 LEU 115 HB3 -0.02 -0.15 -0.19 -0.04 1.64 1.24 1pguA1 LEU 115 HG -0.01 -0.07 -0.57 -0.04 1.64 0.95 1pguA1 LEU 115 HD13 0.01 -0.01 -0.52 -0.04 0.93 0.36 1pguA1 LEU 115 HD23 -0.04 0.08 -0.29 -0.04 0.89 0.59 1pguA1 ALA 116 H -0.04 -0.08 0.17 -0.55 8.40 7.90 1pguA1 ALA 116 HA -0.01 0.15 0.53 -0.75 4.34 4.26 1pguA1 ALA 116 HB3 -0.03 -0.10 0.19 -0.04 1.41 1.43 1pguA1 GLY 117 H -0.03 -0.21 0.09 -0.55 8.43 7.73 1pguA1 GLY 117 HA2 0.01 0.11 0.53 -0.51 4.01 4.15 1pguA1 GLY 117 HA3 0.01 0.37 0.47 -0.51 4.01 4.34 1pguA1 PRO 118 HA 0.02 0.01 0.50 -0.51 4.44 4.45 1pguA1 PRO 118 HB2 0.02 0.10 -0.03 -0.04 2.28 2.33 1pguA1 PRO 118 HB3 0.01 0.02 0.22 -0.04 2.02 2.23 1pguA1 PRO 118 HG2 0.05 -0.06 0.09 -0.04 2.03 2.07 1pguA1 PRO 118 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 1pguA1 PRO 118 HD2 0.03 0.15 0.29 -0.04 3.68 4.11 1pguA1 PRO 118 HD3 0.02 0.14 0.23 -0.04 3.65 4.00 1pguA1 ILE 119 H 0.02 0.37 0.15 -0.55 8.25 8.24 1pguA1 ILE 119 HA 0.03 0.09 0.65 -0.75 4.18 4.20 1pguA1 ILE 119 HB 0.03 -0.04 -0.02 -0.04 1.89 1.82 1pguA1 ILE 119 HG12 0.02 0.01 -0.23 -0.04 1.49 1.25 1pguA1 ILE 119 HG13 0.03 -0.00 -0.14 -0.04 1.21 1.05 1pguA1 ILE 119 HG23 0.03 0.02 -0.21 -0.04 0.93 0.72 1pguA1 ILE 119 HD13 0.05 -0.04 -0.39 -0.04 0.88 0.46 1pguA1 SER 120 H 0.05 0.63 0.52 -0.55 8.46 9.12 1pguA1 SER 120 HA 0.10 0.19 0.98 -0.75 4.49 5.01 1pguA1 SER 120 HB2 0.16 0.08 0.13 -0.04 3.95 4.28 1pguA1 SER 120 HB3 0.11 -0.10 -0.01 -0.04 3.93 3.90 1pguA1 ASP 121 H 0.03 0.37 0.23 -0.55 8.40 8.49 1pguA1 ASP 121 HA 0.05 0.13 0.56 -0.75 4.63 4.62 1pguA1 ASP 121 HB2 -0.03 0.38 -0.27 -0.04 2.71 2.75 1pguA1 ASP 121 HB3 -0.06 -0.21 -0.10 -0.04 2.70 2.28 1pguA1 ILE 122 H -0.01 0.34 0.19 -0.55 8.25 8.22 1pguA1 ILE 122 HA -0.07 0.31 0.95 -0.75 4.18 4.62 1pguA1 ILE 122 HB -0.01 0.02 -0.11 -0.04 1.89 1.75 1pguA1 ILE 122 HG12 -0.05 -0.00 -0.13 -0.04 1.49 1.27 1pguA1 ILE 122 HG13 0.00 -0.07 -0.65 -0.04 1.21 0.45 1pguA1 ILE 122 HG23 -0.22 -0.02 -0.28 -0.04 0.93 0.38 1pguA1 ILE 122 HD13 0.01 0.00 -0.36 -0.04 0.88 0.49 1pguA1 SER 123 H -0.09 0.42 0.23 -0.55 8.46 8.48 1pguA1 SER 123 HA 0.15 0.19 0.85 -0.75 4.49 4.93 1pguA1 SER 123 HB2 0.13 0.19 -0.23 -0.04 3.95 4.01 1pguA1 SER 123 HB3 0.03 -0.10 -0.06 -0.04 3.93 3.76 1pguA1 TRP 124 H 0.41 0.20 0.17 -0.55 7.97 8.20 1pguA1 TRP 124 HA -0.02 0.25 0.88 -0.75 4.62 4.97 1pguA1 TRP 124 HB2 0.01 0.04 0.11 -0.04 3.23 3.35 1pguA1 TRP 124 HB3 -0.07 -0.06 0.17 -0.04 3.23 3.23 1pguA1 TRP 124 HD1 0.05 0.00 -0.11 -0.04 7.22 7.13 1pguA1 TRP 124 HE1 -0.00 0.34 -0.38 -0.04 10.20 10.11 1pguA1 TRP 124 HE3 -0.19 -0.18 -0.14 -0.04 7.59 7.05 1pguA1 TRP 124 HZ2 -0.04 -0.07 -0.55 -0.04 7.44 6.74 1pguA1 TRP 124 HZ3 -0.24 0.12 -0.18 -0.04 7.13 6.79 1pguA1 TRP 124 HH2 0.18 0.02 -0.16 -0.04 7.19 7.19 1pguA1 ASP 125 H 0.15 0.15 0.28 -0.55 8.40 8.43 1pguA1 ASP 125 HA 0.04 0.28 0.58 -0.75 4.63 4.77 1pguA1 ASP 125 HB2 -0.02 0.11 0.11 -0.04 2.71 2.86 1pguA1 ASP 125 HB3 0.01 0.08 0.02 -0.04 2.70 2.77 1pguA1 PHE 126 H 0.21 0.29 0.09 -0.55 8.34 8.37 1pguA1 PHE 126 HA -0.04 0.13 0.35 -0.75 4.62 4.31 1pguA1 PHE 126 HB2 -0.05 0.04 0.13 -0.04 3.15 3.23 1pguA1 PHE 126 HB3 -0.06 0.01 0.05 -0.04 3.06 3.02 1pguA1 PHE 126 HD2 -0.06 0.05 -0.15 -0.04 7.28 7.07 1pguA1 PHE 126 HE2 -0.05 0.02 -0.12 -0.04 7.38 7.19 1pguA1 PHE 126 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.18 1pguA1 GLU 127 H -0.59 -0.01 -0.40 -0.55 8.60 7.06 1pguA1 GLU 127 HA -0.34 0.23 0.65 -0.75 4.29 4.08 1pguA1 GLU 127 HB2 -0.42 -0.11 -0.03 -0.04 2.09 1.49 1pguA1 GLU 127 HB3 -0.34 0.05 0.08 -0.04 1.99 1.74 1pguA1 GLU 127 HG2 -0.77 0.07 -0.08 -0.04 2.34 1.52 1pguA1 GLU 127 HG3 -1.39 -0.03 -0.05 -0.04 2.34 0.83 1pguA1 GLY 128 H -0.17 0.51 -0.27 -0.55 8.43 7.96 1pguA1 GLY 128 HA2 -0.09 0.07 0.34 -0.51 4.01 3.82 1pguA1 GLY 128 HA3 -0.51 0.03 0.39 -0.51 4.01 3.41 1pguA1 ARG 129 H -0.21 -0.12 -0.15 -0.55 8.46 7.44 1pguA1 ARG 129 HA -1.33 0.23 0.88 -0.75 4.34 3.36 1pguA1 ARG 129 HB2 -0.20 -0.04 -0.08 -0.04 1.90 1.54 1pguA1 ARG 129 HB3 -0.12 -0.05 0.09 -0.04 1.80 1.67 1pguA1 ARG 129 HG2 -0.47 0.04 -0.11 -0.04 1.67 1.09 1pguA1 ARG 129 HG3 -0.44 0.31 -0.49 -0.04 1.67 1.01 1pguA1 ARG 129 HD2 -0.15 0.05 -0.03 -0.04 3.22 3.04 1pguA1 ARG 129 HD3 -0.19 -0.06 -0.06 -0.04 3.22 2.86 1pguA1 ARG 130 H 0.00 -0.04 0.18 -0.55 8.46 8.04 1pguA1 ARG 130 HA 0.06 0.26 1.02 -0.75 4.34 4.94 1pguA1 ARG 130 HB2 0.03 -0.07 -0.00 -0.04 1.90 1.82 1pguA1 ARG 130 HB3 0.08 0.10 0.00 -0.04 1.80 1.95 1pguA1 ARG 130 HG2 0.04 0.10 -0.20 -0.04 1.67 1.57 1pguA1 ARG 130 HG3 -0.04 -0.20 -0.29 -0.04 1.67 1.11 1pguA1 ARG 130 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.14 1pguA1 ARG 130 HD3 0.17 0.06 -0.07 -0.04 3.22 3.34 1pguA1 LEU 131 H -0.01 0.65 0.26 -0.55 8.37 8.73 1pguA1 LEU 131 HA -0.14 0.37 1.07 -0.75 4.35 4.90 1pguA1 LEU 131 HB2 -0.13 -0.05 -0.14 -0.04 1.64 1.29 1pguA1 LEU 131 HB3 -0.24 0.04 -0.24 -0.04 1.64 1.17 1pguA1 LEU 131 HG -0.27 -0.15 -0.62 -0.04 1.64 0.56 1pguA1 LEU 131 HD13 -0.20 0.01 -0.29 -0.04 0.93 0.40 1pguA1 LEU 131 HD23 -1.25 0.04 -0.21 -0.04 0.89 -0.57 1pguA1 CYS 132 H -0.12 0.64 0.23 -0.55 8.50 8.71 1pguA1 CYS 132 HA -0.32 0.22 0.90 -0.75 4.58 4.62 1pguA1 CYS 132 HB2 -0.08 0.01 -0.07 -0.04 2.97 2.79 1pguA1 CYS 132 HB3 -0.10 -0.04 0.05 -0.04 2.97 2.84 1pguA1 VAL 133 H -0.27 0.59 0.18 -0.55 8.24 8.19 1pguA1 VAL 133 HA -0.11 0.24 0.99 -0.75 4.13 4.50 1pguA1 VAL 133 HB -0.11 -0.07 -0.02 -0.04 2.12 1.89 1pguA1 VAL 133 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.65 1pguA1 VAL 133 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.54 1pguA1 VAL 134 H -0.06 0.69 0.30 -0.55 8.24 8.63 1pguA1 VAL 134 HA -0.06 0.17 1.04 -0.75 4.13 4.53 1pguA1 VAL 134 HB -0.09 -0.05 -0.31 -0.04 2.12 1.63 1pguA1 VAL 134 HG13 -0.01 0.01 -0.37 -0.04 0.97 0.55 1pguA1 VAL 134 HG23 -0.11 0.04 -0.09 -0.04 0.95 0.75 1pguA1 GLY 135 H 0.06 0.73 0.29 -0.55 8.43 8.96 1pguA1 GLY 135 HA2 0.08 0.16 0.46 -0.51 4.01 4.20 1pguA1 GLY 135 HA3 0.06 0.13 0.61 -0.51 4.01 4.30 1pguA1 GLU 136 H 0.08 0.64 0.05 -0.55 8.60 8.82 1pguA1 GLU 136 HA 0.39 0.10 0.94 -0.75 4.29 4.97 1pguA1 GLU 136 HB2 0.19 -0.02 -0.09 -0.04 2.09 2.14 1pguA1 GLU 136 HB3 0.12 0.04 0.18 -0.04 1.99 2.28 1pguA1 GLU 136 HG2 0.14 0.02 -0.17 -0.04 2.34 2.29 1pguA1 GLU 136 HG3 0.42 -0.03 -0.00 -0.04 2.34 2.69 1pguA1 GLY 137 H -0.25 0.30 0.11 -0.55 8.43 8.03 1pguA1 GLY 137 HA2 -0.08 -0.13 0.95 -0.51 4.01 4.25 1pguA1 GLY 137 HA3 -0.15 0.05 0.40 -0.51 4.01 3.80 1pguA1 ARG 138 H -0.09 -0.00 0.21 -0.55 8.46 8.03 1pguA1 ARG 138 HA -0.09 0.13 0.41 -0.75 4.34 4.04 1pguA1 ARG 138 HB2 -0.05 -0.02 0.19 -0.04 1.90 1.98 1pguA1 ARG 138 HB3 -0.05 -0.05 0.14 -0.04 1.80 1.80 1pguA1 ARG 138 HG2 -0.02 0.03 0.05 -0.04 1.67 1.68 1pguA1 ARG 138 HG3 -0.02 0.01 0.03 -0.04 1.67 1.64 1pguA1 ARG 138 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1pguA1 ARG 138 HD3 -0.03 -0.02 -0.13 -0.04 3.22 3.00 1pguA1 ASP 139 H -0.11 -0.06 0.05 -0.55 8.40 7.74 1pguA1 ASP 139 HA -0.09 0.20 0.68 -0.75 4.63 4.67 1pguA1 ASP 139 HB2 -0.06 -0.01 0.08 -0.04 2.71 2.68 1pguA1 ASP 139 HB3 -0.04 0.04 0.05 -0.04 2.70 2.71 1pguA1 ASN 140 H -0.17 -0.04 0.00 -0.55 8.53 7.78 1pguA1 ASN 140 HA -0.13 0.29 0.86 -0.75 4.76 5.03 1pguA1 ASN 140 HB2 -0.06 -0.02 0.04 -0.04 2.88 2.80 1pguA1 ASN 140 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.80 1pguA1 ASN 140 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 1pguA1 ASN 140 HD22 -0.00 0.04 0.06 -0.04 7.74 7.79 1pguA1 PHE 141 H 0.14 0.23 0.10 -0.55 8.34 8.26 1pguA1 PHE 141 HA 0.00 0.00 0.77 -0.75 4.62 4.64 1pguA1 PHE 141 HB2 0.03 -0.00 -0.04 -0.04 3.15 3.10 1pguA1 PHE 141 HB3 -0.03 0.06 0.17 -0.04 3.06 3.23 1pguA1 PHE 141 HD2 0.05 0.04 -0.01 -0.04 7.28 7.32 1pguA1 PHE 141 HE2 0.05 -0.00 -0.23 -0.04 7.38 7.16 1pguA1 PHE 141 HZ 0.05 0.11 -0.36 -0.04 7.32 7.08 1pguA1 GLY 142 H 0.02 0.15 -0.02 -0.55 8.43 8.04 1pguA1 GLY 142 HA2 -0.07 0.12 0.33 -0.51 4.01 3.88 1pguA1 GLY 142 HA3 -0.10 0.09 0.50 -0.51 4.01 4.00 1pguA1 VAL 143 H -0.26 0.72 0.33 -0.55 8.24 8.48 1pguA1 VAL 143 HA -0.16 0.06 0.67 -0.75 4.13 3.95 1pguA1 VAL 143 HB -0.06 -0.00 0.01 -0.04 2.12 2.03 1pguA1 VAL 143 HG13 -0.05 -0.00 -0.24 -0.04 0.97 0.64 1pguA1 VAL 143 HG23 -0.10 -0.00 -0.22 -0.04 0.95 0.58 1pguA1 PHE 144 H 0.05 0.28 0.07 -0.55 8.34 8.19 1pguA1 PHE 144 HA -0.13 0.36 0.92 -0.75 4.62 5.02 1pguA1 PHE 144 HB2 0.02 -0.09 -0.20 -0.04 3.15 2.84 1pguA1 PHE 144 HB3 0.03 0.03 -0.17 -0.04 3.06 2.91 1pguA1 PHE 144 HD2 -0.24 -0.04 -0.35 -0.04 7.28 6.61 1pguA1 PHE 144 HE2 -0.54 0.08 -0.33 -0.04 7.38 6.54 1pguA1 PHE 144 HZ -1.11 0.05 -0.24 -0.04 7.32 5.97 1pguA1 ILE 145 H 0.00 0.62 0.24 -0.55 8.25 8.56 1pguA1 ILE 145 HA -0.01 0.24 0.93 -0.75 4.18 4.59 1pguA1 ILE 145 HB -0.26 -0.04 -0.15 -0.04 1.89 1.40 1pguA1 ILE 145 HG12 -0.11 -0.03 -0.23 -0.04 1.49 1.08 1pguA1 ILE 145 HG13 -0.11 -0.08 -0.33 -0.04 1.21 0.66 1pguA1 ILE 145 HG23 -0.11 -0.03 -0.42 -0.04 0.93 0.33 1pguA1 ILE 145 HD13 -0.25 0.02 -0.21 -0.04 0.88 0.39 1pguA1 SER 146 H -0.09 0.39 0.08 -0.55 8.46 8.29 1pguA1 SER 146 HA 0.11 0.23 0.74 -0.75 4.49 4.81 1pguA1 SER 146 HB2 -0.03 -0.30 0.20 -0.04 3.95 3.78 1pguA1 SER 146 HB3 0.13 -0.02 0.14 -0.04 3.93 4.14 1pguA1 TRP 147 H 0.51 0.62 0.16 -0.55 7.97 8.71 1pguA1 TRP 147 HA 0.01 0.09 0.19 -0.75 4.62 4.16 1pguA1 TRP 147 HB2 0.01 0.03 -0.07 -0.04 3.23 3.16 1pguA1 TRP 147 HB3 0.03 -0.06 -0.27 -0.04 3.23 2.89 1pguA1 TRP 147 HD1 0.02 -0.06 0.19 -0.04 7.22 7.32 1pguA1 TRP 147 HE1 -0.01 -0.03 0.02 -0.04 10.20 10.14 1pguA1 TRP 147 HE3 0.14 -0.05 -0.09 -0.04 7.59 7.56 1pguA1 TRP 147 HZ2 -0.08 -0.03 -0.01 -0.04 7.44 7.28 1pguA1 TRP 147 HZ3 -1.40 -0.02 -0.05 -0.04 7.13 5.61 1pguA1 TRP 147 HH2 -0.38 -0.01 -0.02 -0.04 7.19 6.75 1pguA1 ASP 148 H 0.01 -0.08 -0.30 -0.55 8.40 7.49 1pguA1 ASP 148 HA -0.37 0.32 0.93 -0.75 4.63 4.76 1pguA1 ASP 148 HB2 -0.35 0.07 -0.01 -0.04 2.71 2.38 1pguA1 ASP 148 HB3 -1.04 0.03 -0.05 -0.04 2.70 1.59 1pguA1 SER 149 H -0.02 -0.09 0.02 -0.55 8.46 7.83 1pguA1 SER 149 HA 0.05 0.29 0.82 -0.75 4.49 4.90 1pguA1 SER 149 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 1pguA1 SER 149 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 1pguA1 GLY 150 H -0.27 0.14 -0.03 -0.55 8.43 7.73 1pguA1 GLY 150 HA2 -1.09 0.11 0.22 -0.51 4.01 2.75 1pguA1 GLY 150 HA3 -1.23 0.16 0.47 -0.51 4.01 2.90 1pguA1 ASN 151 H -0.14 -0.10 -0.33 -0.55 8.53 7.41 1pguA1 ASN 151 HA -0.08 0.10 0.42 -0.75 4.76 4.45 1pguA1 ASN 151 HB2 -0.03 -0.09 0.04 -0.04 2.88 2.76 1pguA1 ASN 151 HB3 -0.03 0.09 0.05 -0.04 2.79 2.86 1pguA1 ASN 151 HD21 -0.01 0.04 0.01 -0.04 7.03 7.02 1pguA1 ASN 151 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1pguA1 SER 152 H -0.03 0.09 0.22 -0.55 8.46 8.19 1pguA1 SER 152 HA -0.00 0.24 0.66 -0.75 4.49 4.64 1pguA1 SER 152 HB2 0.00 0.03 0.22 -0.04 3.95 4.16 1pguA1 SER 152 HB3 0.01 -0.05 0.20 -0.04 3.93 4.06 1pguA1 LEU 153 H 0.11 0.87 0.31 -0.55 8.37 9.11 1pguA1 LEU 153 HA 0.04 0.18 0.82 -0.75 4.35 4.63 1pguA1 LEU 153 HB2 0.18 -0.03 -0.20 -0.04 1.64 1.55 1pguA1 LEU 153 HB3 0.10 -0.07 0.12 -0.04 1.64 1.75 1pguA1 LEU 153 HG 0.04 0.04 -0.33 -0.04 1.64 1.36 1pguA1 LEU 153 HD13 0.08 -0.01 -0.19 -0.04 0.93 0.77 1pguA1 LEU 153 HD23 0.02 0.04 -0.13 -0.04 0.89 0.78 1pguA1 GLY 154 H 0.11 0.22 0.05 -0.55 8.43 8.26 1pguA1 GLY 154 HA2 0.08 0.05 0.21 -0.51 4.01 3.84 1pguA1 GLY 154 HA3 0.09 0.17 0.73 -0.51 4.01 4.50 1pguA1 GLU 155 H 0.27 0.72 0.25 -0.55 8.60 9.29 1pguA1 GLU 155 HA 0.22 0.10 0.93 -0.75 4.29 4.79 1pguA1 GLU 155 HB2 0.19 -0.03 0.05 -0.04 2.09 2.26 1pguA1 GLU 155 HB3 0.17 0.07 -0.09 -0.04 1.99 2.10 1pguA1 GLU 155 HG2 0.11 -0.03 -0.46 -0.04 2.34 1.93 1pguA1 GLU 155 HG3 0.10 -0.02 -0.08 -0.04 2.34 2.30 1pguA1 VAL 156 H 0.13 0.20 0.07 -0.55 8.24 8.09 1pguA1 VAL 156 HA 0.34 0.12 0.51 -0.75 4.13 4.35 1pguA1 VAL 156 HB 0.03 0.15 -0.05 -0.04 2.12 2.20 1pguA1 VAL 156 HG13 0.20 0.01 -0.32 -0.04 0.97 0.82 1pguA1 VAL 156 HG23 -0.51 -0.03 -0.34 -0.04 0.95 0.03 1pguA1 SER 157 H 0.66 0.31 0.12 -0.55 8.46 9.00 1pguA1 SER 157 HA 0.22 0.14 0.60 -0.75 4.49 4.70 1pguA1 SER 157 HB2 0.21 -0.01 -0.10 -0.04 3.95 4.01 1pguA1 SER 157 HB3 0.02 -0.07 0.08 -0.04 3.93 3.92 1pguA1 GLY 158 H 0.01 0.18 0.09 -0.55 8.43 8.16 1pguA1 GLY 158 HA2 -0.12 0.00 0.27 -0.51 4.01 3.66 1pguA1 GLY 158 HA3 0.03 0.16 0.55 -0.51 4.01 4.23 1pguA1 HIS 159 H 0.17 0.07 -0.33 -0.55 8.41 7.78 1pguA1 HIS 159 HA -0.05 0.18 0.88 -0.75 4.63 4.89 1pguA1 HIS 159 HB2 -0.00 -0.07 -0.11 -0.04 3.26 3.04 1pguA1 HIS 159 HB3 -0.37 0.18 -0.09 -0.04 3.20 2.87 1pguA1 HIS 159 HD2 0.20 -0.02 -0.27 -0.04 6.97 6.83 1pguA1 HIS 159 HE1 0.04 0.15 -0.35 -0.04 7.75 7.54 1pguA1 SER 160 H -0.06 0.17 0.10 -0.55 8.46 8.13 1pguA1 SER 160 HA 0.16 0.21 0.80 -0.75 4.49 4.91 1pguA1 SER 160 HB2 0.06 0.01 0.11 -0.04 3.95 4.09 1pguA1 SER 160 HB3 0.03 -0.01 -0.07 -0.04 3.93 3.84 1pguA1 GLN 161 H -0.37 0.10 0.01 -0.55 8.47 7.66 1pguA1 GLN 161 HA -0.13 0.20 0.76 -0.75 4.36 4.44 1pguA1 GLN 161 HB2 -0.08 -0.05 -0.16 -0.04 2.15 1.82 1pguA1 GLN 161 HB3 -0.09 0.05 -0.10 -0.04 2.02 1.85 1pguA1 GLN 161 HG2 -0.01 -0.05 -0.06 -0.04 2.40 2.24 1pguA1 GLN 161 HG3 0.03 -0.05 0.09 -0.04 2.39 2.42 1pguA1 GLN 161 HE21 0.09 0.02 0.06 -0.04 6.97 7.09 1pguA1 GLN 161 HE22 0.10 -0.06 0.08 -0.04 7.69 7.76 1pguA1 ARG 162 H 0.01 0.09 0.10 -0.55 8.46 8.12 1pguA1 ARG 162 HA 0.16 0.12 0.41 -0.75 4.34 4.28 1pguA1 ARG 162 HB2 0.18 0.02 0.08 -0.04 1.90 2.14 1pguA1 ARG 162 HB3 0.11 -0.11 0.10 -0.04 1.80 1.87 1pguA1 ARG 162 HG2 0.09 0.07 -0.72 -0.04 1.67 1.07 1pguA1 ARG 162 HG3 0.15 0.04 -0.20 -0.04 1.67 1.62 1pguA1 ARG 162 HD2 0.18 -0.12 -0.10 -0.04 3.22 3.14 1pguA1 ARG 162 HD3 0.19 0.08 -0.17 -0.04 3.22 3.28 1pguA1 ILE 163 H 0.05 0.60 0.34 -0.55 8.25 8.69 1pguA1 ILE 163 HA -0.21 0.05 0.82 -0.75 4.18 4.09 1pguA1 ILE 163 HB -0.05 -0.02 0.22 -0.04 1.89 2.01 1pguA1 ILE 163 HG12 -1.02 0.00 -0.15 -0.04 1.49 0.28 1pguA1 ILE 163 HG13 -0.24 0.01 0.02 -0.04 1.21 0.96 1pguA1 ILE 163 HG23 -0.16 -0.04 -0.15 -0.04 0.93 0.54 1pguA1 ILE 163 HD13 -0.06 0.03 -0.19 -0.04 0.88 0.62 1pguA1 ASN 164 H 0.01 0.50 0.57 -0.55 8.53 9.07 1pguA1 ASN 164 HA 0.12 0.10 0.75 -0.75 4.76 4.98 1pguA1 ASN 164 HB2 0.10 0.20 0.07 -0.04 2.88 3.21 1pguA1 ASN 164 HB3 0.17 0.04 0.14 -0.04 2.79 3.10 1pguA1 ASN 164 HD21 0.16 -0.17 -0.20 -0.04 7.03 6.78 1pguA1 ASN 164 HD22 0.09 0.50 -0.19 -0.04 7.74 8.11 1pguA1 ALA 165 H 0.02 0.40 0.15 -0.55 8.40 8.43 1pguA1 ALA 165 HA -0.04 0.02 0.37 -0.75 4.34 3.93 1pguA1 ALA 165 HB3 0.02 0.08 -0.06 -0.04 1.41 1.40 1pguA1 CYS 166 H -0.04 0.28 0.13 -0.55 8.50 8.32 1pguA1 CYS 166 HA 0.10 0.18 0.56 -0.75 4.58 4.67 1pguA1 CYS 166 HB2 0.04 -0.05 0.08 -0.04 2.97 3.00 1pguA1 CYS 166 HB3 -0.01 0.05 -0.04 -0.04 2.97 2.93 1pguA1 HIS 167 H 0.21 0.33 0.16 -0.55 8.41 8.57 1pguA1 HIS 167 HA 0.11 0.09 0.55 -0.75 4.63 4.61 1pguA1 HIS 167 HB2 0.18 0.25 -0.29 -0.04 3.26 3.37 1pguA1 HIS 167 HB3 0.39 -0.09 -0.19 -0.04 3.20 3.27 1pguA1 HIS 167 HD2 0.15 -0.02 0.22 -0.04 6.97 7.27 1pguA1 HIS 167 HE1 0.22 0.12 0.07 -0.04 7.75 8.12 1pguA1 LEU 168 H -0.16 0.21 0.12 -0.55 8.37 7.99 1pguA1 LEU 168 HA -0.24 0.26 0.98 -0.75 4.35 4.60 1pguA1 LEU 168 HB2 -0.10 0.09 0.01 -0.04 1.64 1.59 1pguA1 LEU 168 HB3 -0.15 0.11 -0.01 -0.04 1.64 1.55 1pguA1 LEU 168 HG -0.10 -0.11 -0.28 -0.04 1.64 1.10 1pguA1 LEU 168 HD13 -0.09 -0.03 -0.45 -0.04 0.93 0.31 1pguA1 LEU 168 HD23 -0.53 0.03 -0.11 -0.04 0.89 0.23 1pguA1 LYS 169 H -0.79 0.71 0.18 -0.55 8.42 7.96 1pguA1 LYS 169 HA -1.09 -0.08 0.43 -0.75 4.32 2.82 1pguA1 LYS 169 HB2 -1.70 -0.02 0.09 -0.04 1.87 0.20 1pguA1 LYS 169 HB3 -0.53 0.27 0.06 -0.04 1.79 1.55 1pguA1 LYS 169 HG2 -0.27 -0.12 -0.25 -0.04 1.46 0.78 1pguA1 LYS 169 HG3 -0.31 -0.11 -0.03 -0.04 1.46 0.97 1pguA1 LYS 169 HD2 -0.02 0.07 0.06 -0.04 1.69 1.76 1pguA1 LYS 169 HD3 -0.14 0.27 0.18 -0.04 1.68 1.94 1pguA1 LYS 169 HE2 -0.08 0.11 -0.10 -0.04 2.99 2.88 1pguA1 LYS 169 HE3 -0.02 -0.14 -0.12 -0.04 2.99 2.68 1pguA1 GLN 170 H -0.21 0.12 0.11 -0.55 8.47 7.93 1pguA1 GLN 170 HA 0.03 0.02 0.60 -0.75 4.36 4.26 1pguA1 GLN 170 HB2 -0.04 -0.02 0.16 -0.04 2.15 2.21 1pguA1 GLN 170 HB3 0.02 -0.07 0.25 -0.04 2.02 2.18 1pguA1 GLN 170 HG2 -0.08 0.16 0.09 -0.04 2.40 2.53 1pguA1 GLN 170 HG3 0.11 -0.05 0.08 -0.04 2.39 2.49 1pguA1 GLN 170 HE21 0.08 0.24 0.02 -0.04 6.97 7.26 1pguA1 GLN 170 HE22 -0.15 0.46 -0.02 -0.04 7.69 7.94 1pguA1 SER 171 H -0.18 0.52 -0.63 -0.55 8.46 7.63 1pguA1 SER 171 HA -1.03 -0.04 0.47 -0.75 4.49 3.14 1pguA1 SER 171 HB2 -0.31 -0.06 0.08 -0.04 3.95 3.62 1pguA1 SER 171 HB3 -0.32 0.18 -0.14 -0.04 3.93 3.60 1pguA1 ARG 172 H -0.30 0.07 0.14 -0.55 8.46 7.81 1pguA1 ARG 172 HA -0.01 0.03 0.69 -0.75 4.34 4.29 1pguA1 ARG 172 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.94 1pguA1 ARG 172 HB3 -0.04 0.03 0.01 -0.04 1.80 1.76 1pguA1 ARG 172 HG2 0.00 0.00 0.05 -0.04 1.67 1.69 1pguA1 ARG 172 HG3 0.02 0.04 0.14 -0.04 1.67 1.83 1pguA1 ARG 172 HD2 0.28 -0.04 -0.00 -0.04 3.22 3.41 1pguA1 ARG 172 HD3 0.09 -0.02 0.02 -0.04 3.22 3.27 1pguA1 PRO 173 HA -0.04 0.04 0.28 -0.51 4.44 4.21 1pguA1 PRO 173 HB2 -0.02 0.11 0.14 -0.04 2.28 2.46 1pguA1 PRO 173 HB3 -0.04 0.01 0.11 -0.04 2.02 2.06 1pguA1 PRO 173 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1pguA1 PRO 173 HG3 -0.03 -0.03 0.03 -0.04 2.03 1.96 1pguA1 PRO 173 HD2 -0.04 0.12 0.19 -0.04 3.68 3.92 1pguA1 PRO 173 HD3 -0.05 0.11 0.43 -0.04 3.65 4.10 1pguA1 ARG 175 HA -0.08 -0.03 0.24 -0.75 4.34 3.72 1pguA1 ARG 175 HB2 -0.18 -0.07 0.26 -0.04 1.90 1.87 1pguA1 ARG 175 HB3 -0.32 0.01 0.18 -0.04 1.80 1.63 1pguA1 ARG 175 HG2 -0.02 0.11 -0.61 -0.04 1.67 1.10 1pguA1 ARG 175 HG3 0.17 0.12 0.22 -0.04 1.67 2.14 1pguA1 ARG 175 HD2 -0.05 0.03 0.02 -0.04 3.22 3.18 1pguA1 ARG 175 HD3 -0.08 -0.17 0.10 -0.04 3.22 3.03 1pguA1 SER 176 H -0.20 0.43 0.15 -0.55 8.46 8.30 1pguA1 SER 176 HA 0.08 0.27 0.71 -0.75 4.49 4.79 1pguA1 SER 176 HB2 -0.37 0.02 -0.27 -0.04 3.95 3.29 1pguA1 SER 176 HB3 -0.05 -0.09 -0.09 -0.04 3.93 3.66 1pguA1 THR 178 HA 0.13 0.01 0.42 -0.75 4.39 4.20 1pguA1 THR 178 HB 0.07 -0.00 -0.09 -0.04 4.32 4.26 1pguA1 THR 178 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.12 1pguA1 VAL 179 H 0.05 0.71 0.34 -0.55 8.24 8.79 1pguA1 VAL 179 HA 0.18 0.25 1.05 -0.75 4.13 4.86 1pguA1 VAL 179 HB 0.08 -0.01 -0.16 -0.04 2.12 1.99 1pguA1 VAL 179 HG13 0.04 -0.05 -0.34 -0.04 0.97 0.58 1pguA1 VAL 179 HG23 0.09 0.01 -0.15 -0.04 0.95 0.86 1pguA1 GLY 180 H 0.11 0.53 0.33 -0.55 8.43 8.85 1pguA1 GLY 180 HA2 0.02 -0.06 0.85 -0.51 4.01 4.31 1pguA1 GLY 180 HA3 -0.06 0.16 0.55 -0.51 4.01 4.15 1pguA1 ASP 181 H 0.01 0.61 0.20 -0.55 8.40 8.67 1pguA1 ASP 181 HA -0.01 0.02 0.59 -0.75 4.63 4.48 1pguA1 ASP 181 HB2 0.01 -0.02 0.07 -0.04 2.71 2.72 1pguA1 ASP 181 HB3 -0.05 -0.06 0.12 -0.04 2.70 2.66 1pguA1 ASP 182 H -0.22 0.21 0.07 -0.55 8.40 7.91 1pguA1 ASP 182 HA -0.13 -0.22 0.41 -0.75 4.63 3.93 1pguA1 ASP 182 HB2 -0.06 -0.03 -0.15 -0.04 2.71 2.43 1pguA1 ASP 182 HB3 -0.03 0.17 0.12 -0.04 2.70 2.91 1pguA1 GLY 183 H -0.10 0.57 -0.12 -0.55 8.43 8.24 1pguA1 GLY 183 HA2 -0.02 -0.10 0.13 -0.51 4.01 3.51 1pguA1 GLY 183 HA3 0.04 0.11 0.10 -0.51 4.01 3.75 1pguA1 SER 184 H 0.04 0.33 -0.35 -0.55 8.46 7.94 1pguA1 SER 184 HA 0.05 0.18 0.99 -0.75 4.49 4.96 1pguA1 SER 184 HB2 -0.08 0.01 -0.02 -0.04 3.95 3.82 1pguA1 SER 184 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 1pguA1 VAL 185 H 0.05 0.34 0.27 -0.55 8.24 8.35 1pguA1 VAL 185 HA 0.15 0.30 1.01 -0.75 4.13 4.84 1pguA1 VAL 185 HB 0.09 -0.03 0.14 -0.04 2.12 2.28 1pguA1 VAL 185 HG13 -0.17 0.01 -0.21 -0.04 0.97 0.56 1pguA1 VAL 185 HG23 0.25 -0.02 -0.27 -0.04 0.95 0.86 1pguA1 VAL 186 H 0.17 0.84 0.33 -0.55 8.24 9.03 1pguA1 VAL 186 HA -0.09 0.13 1.19 -0.75 4.13 4.61 1pguA1 VAL 186 HB 0.20 0.03 0.08 -0.04 2.12 2.39 1pguA1 VAL 186 HG13 -0.42 0.04 -0.07 -0.04 0.97 0.48 1pguA1 VAL 186 HG23 -0.31 -0.03 -0.22 -0.04 0.95 0.34 1pguA1 PHE 187 H -0.16 0.54 0.38 -0.55 8.34 8.55 1pguA1 PHE 187 HA 0.05 0.35 0.99 -0.75 4.62 5.26 1pguA1 PHE 187 HB2 -0.17 -0.04 -0.02 -0.04 3.15 2.88 1pguA1 PHE 187 HB3 -0.19 -0.10 0.14 -0.04 3.06 2.86 1pguA1 PHE 187 HD2 -0.04 -0.08 -0.17 -0.04 7.28 6.96 1pguA1 PHE 187 HE2 0.15 0.03 -0.23 -0.04 7.38 7.28 1pguA1 PHE 187 HZ 0.14 0.14 -0.39 -0.04 7.32 7.17 1pguA1 TYR 188 H -0.22 0.70 0.29 -0.55 8.29 8.50 1pguA1 TYR 188 HA -0.12 0.16 1.04 -0.75 4.56 4.89 1pguA1 TYR 188 HB2 -0.00 -0.08 -0.14 -0.04 3.06 2.80 1pguA1 TYR 188 HB3 0.01 0.02 -0.11 -0.04 2.98 2.86 1pguA1 TYR 188 HD2 0.15 0.06 -0.45 -0.04 7.15 6.87 1pguA1 TYR 188 HE2 0.29 0.08 -0.13 -0.04 6.85 7.05 1pguA1 GLN 189 H 0.05 0.53 0.29 -0.55 8.47 8.80 1pguA1 GLN 189 HA -0.10 0.22 0.83 -0.75 4.36 4.55 1pguA1 GLN 189 HB2 -0.03 0.00 0.03 -0.04 2.15 2.11 1pguA1 GLN 189 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 1pguA1 GLN 189 HG2 0.01 0.17 -0.10 -0.04 2.40 2.44 1pguA1 GLN 189 HG3 0.03 -0.07 -0.29 -0.04 2.39 2.01 1pguA1 GLN 189 HE21 0.08 -0.08 -0.00 -0.04 6.97 6.93 1pguA1 GLN 189 HE22 0.21 0.05 -0.05 -0.04 7.69 7.87 1pguA1 GLY 190 H -0.25 0.34 0.14 -0.55 8.43 8.12 1pguA1 GLY 190 HA2 -0.34 0.14 -0.05 -0.51 4.01 3.25 1pguA1 GLY 190 HA3 -0.81 -0.00 0.20 -0.51 4.01 2.89 1pguA1 PRO 191 HA -0.93 -0.01 0.14 -0.51 4.44 3.13 1pguA1 PRO 191 HB2 -0.22 0.05 0.03 -0.04 2.28 2.11 1pguA1 PRO 191 HB3 -0.43 0.00 0.09 -0.04 2.02 1.64 1pguA1 PRO 191 HG2 -0.19 0.04 0.03 -0.04 2.03 1.87 1pguA1 PRO 191 HG3 -0.14 -0.02 0.05 -0.04 2.03 1.88 1pguA1 PRO 191 HD2 -0.23 0.10 0.42 -0.04 3.68 3.93 1pguA1 PRO 191 HD3 -0.36 0.08 0.13 -0.04 3.65 3.46 1pguA1 PRO 192 HA -0.19 0.17 0.40 -0.51 4.44 4.31 1pguA1 PRO 192 HB2 -0.06 0.02 -0.04 -0.04 2.28 2.16 1pguA1 PRO 192 HB3 -0.04 0.01 -0.12 -0.04 2.02 1.82 1pguA1 PRO 192 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 1pguA1 PRO 192 HG3 -0.07 0.01 0.01 -0.04 2.03 1.94 1pguA1 PRO 192 HD2 -0.11 0.06 0.20 -0.04 3.68 3.79 1pguA1 PRO 192 HD3 -0.11 0.16 0.48 -0.04 3.65 4.14 1pguA1 PHE 193 H -0.23 0.41 0.30 -0.55 8.34 8.27 1pguA1 PHE 193 HA -0.27 0.39 0.47 -0.75 4.62 4.45 1pguA1 PHE 193 HB2 -1.47 -0.09 0.06 -0.04 3.15 1.61 1pguA1 PHE 193 HB3 -1.32 0.03 -0.15 -0.04 3.06 1.58 1pguA1 PHE 193 HD2 -0.41 0.03 -0.22 -0.04 7.28 6.63 1pguA1 PHE 193 HE2 -0.18 0.09 -0.20 -0.04 7.38 7.05 1pguA1 PHE 193 HZ -0.14 0.03 -0.14 -0.04 7.32 7.03 1pguA1 LYS 194 H 0.03 0.70 0.48 -0.55 8.42 9.07 1pguA1 LYS 194 HA 0.25 0.08 0.95 -0.75 4.32 4.85 1pguA1 LYS 194 HB2 0.03 0.14 0.03 -0.04 1.87 2.03 1pguA1 LYS 194 HB3 0.10 0.10 -0.02 -0.04 1.79 1.94 1pguA1 LYS 194 HG2 0.07 -0.02 -0.01 -0.04 1.46 1.46 1pguA1 LYS 194 HG3 0.15 -0.08 0.10 -0.04 1.46 1.59 1pguA1 LYS 194 HD2 0.13 0.15 0.12 -0.04 1.69 2.05 1pguA1 LYS 194 HD3 0.04 0.02 -0.25 -0.04 1.68 1.45 1pguA1 LYS 194 HE2 0.08 -0.06 -0.10 -0.04 2.99 2.87 1pguA1 LYS 194 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.96 1pguA1 PHE 195 H 0.38 0.08 0.13 -0.55 8.34 8.37 1pguA1 PHE 195 HA -0.21 0.08 0.38 -0.75 4.62 4.12 1pguA1 PHE 195 HB2 0.06 -0.03 0.03 -0.04 3.15 3.17 1pguA1 PHE 195 HB3 0.04 -0.03 0.06 -0.04 3.06 3.09 1pguA1 PHE 195 HD2 -0.08 0.05 -0.27 -0.04 7.28 6.94 1pguA1 PHE 195 HE2 -0.06 0.03 -0.18 -0.04 7.38 7.13 1pguA1 PHE 195 HZ -0.04 -0.08 -0.12 -0.04 7.32 7.04 1pguA1 SER 196 H -0.73 0.42 0.42 -0.55 8.46 8.02 1pguA1 SER 196 HA -0.10 0.15 0.98 -0.75 4.49 4.76 1pguA1 SER 196 HB2 -0.02 -0.03 -0.07 -0.04 3.95 3.79 1pguA1 SER 196 HB3 -0.00 0.14 -0.05 -0.04 3.93 3.97 1pguA1 ALA 197 H -0.65 0.43 0.38 -0.55 8.40 8.01 1pguA1 ALA 197 HA -0.37 0.06 0.62 -0.75 4.34 3.90 1pguA1 ALA 197 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.30 1pguA1 SER 198 H 0.03 0.15 0.23 -0.55 8.46 8.33 1pguA1 SER 198 HA -0.02 0.31 1.12 -0.75 4.49 5.15 1pguA1 SER 198 HB2 0.39 -0.00 0.04 -0.04 3.95 4.33 1pguA1 SER 198 HB3 0.18 -0.05 0.09 -0.04 3.93 4.10 1pguA1 ASP 199 H 0.02 0.51 0.26 -0.55 8.40 8.65 1pguA1 ASP 199 HA 0.05 0.05 0.77 -0.75 4.63 4.74 1pguA1 ASP 199 HB2 0.12 0.13 -0.15 -0.04 2.71 2.76 1pguA1 ASP 199 HB3 0.10 0.07 0.14 -0.04 2.70 2.97 1pguA1 ARG 200 H 0.01 0.19 0.05 -0.55 8.46 8.16 1pguA1 ARG 200 HA 0.05 0.46 0.98 -0.75 4.34 5.07 1pguA1 ARG 200 HB2 -0.01 -0.05 0.14 -0.04 1.90 1.94 1pguA1 ARG 200 HB3 -0.00 0.07 0.22 -0.04 1.80 2.05 1pguA1 ARG 200 HG2 0.01 0.10 0.02 -0.04 1.67 1.75 1pguA1 ARG 200 HG3 0.00 -0.12 -0.13 -0.04 1.67 1.37 1pguA1 ARG 200 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1pguA1 ARG 200 HD3 -0.01 0.04 0.03 -0.04 3.22 3.24 1pguA1 THR 201 H -0.02 -0.06 -0.16 -0.55 8.28 7.50 1pguA1 THR 201 HA -0.11 0.29 1.01 -0.75 4.39 4.82 1pguA1 THR 201 HB -0.16 0.03 -0.04 -0.04 4.32 4.11 1pguA1 THR 201 HG23 -0.32 -0.03 0.03 -0.04 1.22 0.86 1pguA1 HIS 202 H -0.04 0.00 0.03 -0.55 8.41 7.85 1pguA1 HIS 202 HA -0.07 0.18 0.56 -0.75 4.63 4.55 1pguA1 HIS 202 HB2 -0.02 0.03 -0.01 -0.04 3.26 3.21 1pguA1 HIS 202 HB3 -0.23 -0.01 -0.01 -0.04 3.20 2.90 1pguA1 HIS 202 HD2 -1.06 0.02 -0.07 -0.04 6.97 5.82 1pguA1 HIS 202 HE1 -0.40 0.02 -0.02 -0.04 7.75 7.31 1pguA1 HIS 203 H 0.14 0.16 -0.25 -0.55 8.41 7.92 1pguA1 HIS 203 HA 0.10 0.09 0.75 -0.75 4.63 4.82 1pguA1 HIS 203 HB2 0.10 0.19 -0.04 -0.04 3.26 3.47 1pguA1 HIS 203 HB3 0.05 -0.03 -0.13 -0.04 3.20 3.04 1pguA1 HIS 203 HD2 0.22 0.07 -0.23 -0.04 6.97 6.98 1pguA1 HIS 203 HE1 0.10 0.17 -0.22 -0.04 7.75 7.76 1pguA1 LYS 204 H 0.10 0.04 0.01 -0.55 8.42 8.01 1pguA1 LYS 204 HA 0.01 0.10 0.27 -0.75 4.32 3.93 1pguA1 LYS 204 HB2 -0.00 0.03 0.07 -0.04 1.87 1.93 1pguA1 LYS 204 HB3 -0.00 -0.11 0.01 -0.04 1.79 1.64 1pguA1 LYS 204 HG2 -0.03 0.23 -0.07 -0.04 1.46 1.54 1pguA1 LYS 204 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1pguA1 LYS 204 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1pguA1 LYS 204 HD3 -0.03 -0.05 -0.08 -0.04 1.68 1.47 1pguA1 LYS 204 HE2 -0.03 0.13 -0.01 -0.04 2.99 3.04 1pguA1 LYS 204 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1pguA1 GLN 205 H -0.02 0.10 0.12 -0.55 8.47 8.13 1pguA1 GLN 205 HA -0.03 0.19 0.35 -0.75 4.36 4.11 1pguA1 GLN 205 HB2 -0.03 0.01 0.08 -0.04 2.15 2.16 1pguA1 GLN 205 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 1pguA1 GLN 205 HG2 -0.03 -0.04 0.09 -0.04 2.40 2.38 1pguA1 GLN 205 HG3 -0.04 0.00 -0.16 -0.04 2.39 2.15 1pguA1 GLN 205 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 1pguA1 GLN 205 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.62 1pguA1 GLY 206 H -0.09 0.16 0.13 -0.55 8.43 8.08 1pguA1 GLY 206 HA2 -0.17 -0.02 0.41 -0.51 4.01 3.71 1pguA1 GLY 206 HA3 -0.13 0.13 0.48 -0.51 4.01 3.98 1pguA1 SER 207 H -0.14 0.43 -0.64 -0.55 8.46 7.56 1pguA1 SER 207 HA -0.34 0.15 0.52 -0.75 4.49 4.06 1pguA1 SER 207 HB2 -0.05 -0.18 -0.02 -0.04 3.95 3.67 1pguA1 SER 207 HB3 -0.06 0.07 -0.10 -0.04 3.93 3.79 1pguA1 PHE 208 H 0.05 0.11 0.16 -0.55 8.34 8.11 1pguA1 PHE 208 HA -0.06 0.16 0.91 -0.75 4.62 4.88 1pguA1 PHE 208 HB2 -0.14 -0.05 0.19 -0.04 3.15 3.12 1pguA1 PHE 208 HB3 -0.09 0.14 -0.03 -0.04 3.06 3.04 1pguA1 PHE 208 HD2 -0.08 -0.06 0.08 -0.04 7.28 7.17 1pguA1 PHE 208 HE2 -0.04 -0.00 0.04 -0.04 7.38 7.33 1pguA1 PHE 208 HZ -0.03 0.00 0.04 -0.04 7.32 7.28 1pguA1 VAL 209 H -0.02 0.55 0.10 -0.55 8.24 8.32 1pguA1 VAL 209 HA -0.19 -0.07 0.57 -0.75 4.13 3.69 1pguA1 VAL 209 HB -0.03 0.05 0.16 -0.04 2.12 2.25 1pguA1 VAL 209 HG13 -0.21 0.00 -0.18 -0.04 0.97 0.53 1pguA1 VAL 209 HG23 -0.25 -0.01 -0.14 -0.04 0.95 0.51 1pguA1 ARG 210 H -0.03 0.22 0.48 -0.55 8.46 8.58 1pguA1 ARG 210 HA 0.08 0.12 0.71 -0.75 4.34 4.49 1pguA1 ARG 210 HB2 -0.01 0.02 0.04 -0.04 1.90 1.91 1pguA1 ARG 210 HB3 0.06 0.09 0.13 -0.04 1.80 2.04 1pguA1 ARG 210 HG2 -0.02 -0.07 -0.12 -0.04 1.67 1.41 1pguA1 ARG 210 HG3 -0.11 -0.06 0.13 -0.04 1.67 1.59 1pguA1 ARG 210 HD2 -0.48 0.08 0.05 -0.04 3.22 2.83 1pguA1 ARG 210 HD3 0.07 -0.01 0.02 -0.04 3.22 3.26 1pguA1 ASP 211 H 0.06 0.34 0.14 -0.55 8.40 8.39 1pguA1 ASP 211 HA 0.18 0.19 0.66 -0.75 4.63 4.91 1pguA1 ASP 211 HB2 0.18 0.28 -0.34 -0.04 2.71 2.79 1pguA1 ASP 211 HB3 0.12 -0.16 -0.16 -0.04 2.70 2.45 1pguA1 VAL 212 H 0.09 0.35 0.13 -0.55 8.24 8.27 1pguA1 VAL 212 HA 0.09 0.35 0.76 -0.75 4.13 4.58 1pguA1 VAL 212 HB 0.09 0.02 -0.28 -0.04 2.12 1.92 1pguA1 VAL 212 HG13 0.12 0.00 -0.36 -0.04 0.97 0.70 1pguA1 VAL 212 HG23 0.07 0.01 -0.31 -0.04 0.95 0.68 1pguA1 GLU 213 H 0.14 0.43 0.17 -0.55 8.60 8.80 1pguA1 GLU 213 HA 0.21 0.07 0.53 -0.75 4.29 4.35 1pguA1 GLU 213 HB2 0.06 0.16 -0.27 -0.04 2.09 2.00 1pguA1 GLU 213 HB3 0.34 -0.14 -0.13 -0.04 1.99 2.03 1pguA1 GLU 213 HG2 0.45 0.25 -0.12 -0.04 2.34 2.88 1pguA1 GLU 213 HG3 -0.45 0.02 0.15 -0.04 2.34 2.02 1pguA1 PHE 214 H 1.28 0.15 0.06 -0.55 8.34 9.28 1pguA1 PHE 214 HA 0.14 0.15 0.74 -0.75 4.62 4.89 1pguA1 PHE 214 HB2 0.04 -0.05 0.06 -0.04 3.15 3.16 1pguA1 PHE 214 HB3 -0.05 0.12 0.11 -0.04 3.06 3.20 1pguA1 PHE 214 HD2 0.09 0.04 -0.12 -0.04 7.28 7.25 1pguA1 PHE 214 HE2 0.16 0.20 -0.06 -0.04 7.38 7.64 1pguA1 PHE 214 HZ 0.07 0.01 -0.14 -0.04 7.32 7.22 1pguA1 SER 215 H -0.35 0.41 0.16 -0.55 8.46 8.13 1pguA1 SER 215 HA -2.40 0.08 0.43 -0.75 4.49 1.84 1pguA1 SER 215 HB2 -0.93 0.05 0.10 -0.04 3.95 3.13 1pguA1 SER 215 HB3 -2.00 -0.02 0.03 -0.04 3.93 1.90 1pguA1 PRO 216 HA -0.04 0.18 0.39 -0.51 4.44 4.47 1pguA1 PRO 216 HB2 0.02 -0.08 -0.08 -0.04 2.28 2.10 1pguA1 PRO 216 HB3 0.05 0.08 0.10 -0.04 2.02 2.22 1pguA1 PRO 216 HG2 0.17 -0.05 -0.22 -0.04 2.03 1.89 1pguA1 PRO 216 HG3 0.15 0.14 -0.01 -0.04 2.03 2.27 1pguA1 PRO 216 HD2 -0.11 -0.03 -0.25 -0.04 3.68 3.25 1pguA1 PRO 216 HD3 -0.32 0.14 0.16 -0.04 3.65 3.58 1pguA1 ASP 217 H -0.04 0.18 0.13 -0.55 8.40 8.13 1pguA1 ASP 217 HA -0.07 0.08 0.38 -0.75 4.63 4.26 1pguA1 ASP 217 HB2 -0.07 0.14 0.19 -0.04 2.71 2.93 1pguA1 ASP 217 HB3 -0.06 0.02 0.20 -0.04 2.70 2.82 1pguA1 SER 218 H -0.10 0.08 0.23 -0.55 8.46 8.13 1pguA1 SER 218 HA -0.12 0.17 0.45 -0.75 4.49 4.23 1pguA1 SER 218 HB2 -0.11 0.07 0.06 -0.04 3.95 3.93 1pguA1 SER 218 HB3 -0.09 -0.02 0.11 -0.04 3.93 3.88 1pguA1 GLY 219 H -0.14 0.30 -0.46 -0.55 8.43 7.59 1pguA1 GLY 219 HA2 -0.11 0.24 0.26 -0.51 4.01 3.90 1pguA1 GLY 219 HA3 -0.03 0.09 0.29 -0.51 4.01 3.85 1pguA1 GLU 220 H -0.24 0.03 -0.13 -0.55 8.60 7.71 1pguA1 GLU 220 HA -0.20 0.13 0.31 -0.75 4.29 3.77 1pguA1 GLU 220 HB2 -0.52 -0.01 0.10 -0.04 2.09 1.61 1pguA1 GLU 220 HB3 -0.32 -0.00 0.05 -0.04 1.99 1.67 1pguA1 GLU 220 HG2 -0.55 -0.03 0.06 -0.04 2.34 1.78 1pguA1 GLU 220 HG3 -2.35 0.03 -0.21 -0.04 2.34 -0.24 1pguA1 PHE 221 H -0.19 0.02 -0.26 -0.55 8.34 7.36 1pguA1 PHE 221 HA 0.01 0.23 1.13 -0.75 4.62 5.23 1pguA1 PHE 221 HB2 -0.08 -0.06 -0.04 -0.04 3.15 2.93 1pguA1 PHE 221 HB3 0.12 0.05 0.04 -0.04 3.06 3.22 1pguA1 PHE 221 HD2 0.01 0.08 -0.04 -0.04 7.28 7.29 1pguA1 PHE 221 HE2 0.04 0.01 -0.05 -0.04 7.38 7.33 1pguA1 PHE 221 HZ 0.03 -0.00 -0.07 -0.04 7.32 7.24 1pguA1 VAL 222 H 0.21 0.52 0.24 -0.55 8.24 8.66 1pguA1 VAL 222 HA -0.12 0.15 0.68 -0.75 4.13 4.08 1pguA1 VAL 222 HB -0.05 -0.07 -0.19 -0.04 2.12 1.77 1pguA1 VAL 222 HG13 -0.72 0.01 -0.27 -0.04 0.97 -0.06 1pguA1 VAL 222 HG23 -0.28 0.05 -0.44 -0.04 0.95 0.24 1pguA1 ILE 223 H 0.17 0.49 0.13 -0.55 8.25 8.50 1pguA1 ILE 223 HA 0.09 0.41 1.16 -0.75 4.18 5.09 1pguA1 ILE 223 HB -0.18 0.00 -0.05 -0.04 1.89 1.62 1pguA1 ILE 223 HG12 -0.18 0.10 -0.12 -0.04 1.49 1.24 1pguA1 ILE 223 HG13 0.15 -0.12 -0.49 -0.04 1.21 0.71 1pguA1 ILE 223 HG23 -0.41 -0.01 -0.32 -0.04 0.93 0.14 1pguA1 ILE 223 HD13 -1.00 -0.02 -0.21 -0.04 0.88 -0.39 1pguA1 THR 224 H 0.17 0.55 0.29 -0.55 8.28 8.74 1pguA1 THR 224 HA 0.11 0.36 1.05 -0.75 4.39 5.16 1pguA1 THR 224 HB 0.20 0.04 -0.02 -0.04 4.32 4.50 1pguA1 THR 224 HG23 0.13 0.00 -0.28 -0.04 1.22 1.03 1pguA1 VAL 225 H 0.06 0.62 0.27 -0.55 8.24 8.64 1pguA1 VAL 225 HA 0.13 0.33 0.94 -0.75 4.13 4.78 1pguA1 VAL 225 HB 0.04 -0.01 -0.06 -0.04 2.12 2.05 1pguA1 VAL 225 HG13 0.02 -0.01 -0.37 -0.04 0.97 0.57 1pguA1 VAL 225 HG23 0.06 0.02 -0.35 -0.04 0.95 0.63 1pguA1 GLY 226 H 0.03 0.29 0.24 -0.55 8.43 8.44 1pguA1 GLY 226 HA2 -0.08 0.14 0.87 -0.51 4.01 4.43 1pguA1 GLY 226 HA3 -0.13 -0.00 0.43 -0.51 4.01 3.80 1pguA1 SER 227 H -0.02 0.71 0.37 -0.55 8.46 8.97 1pguA1 SER 227 HA -0.15 0.03 0.55 -0.75 4.49 4.17 1pguA1 SER 227 HB2 0.08 0.05 0.20 -0.04 3.95 4.23 1pguA1 SER 227 HB3 0.07 0.16 0.26 -0.04 3.93 4.38 1pguA1 ASP 228 H 0.01 0.04 -0.42 -0.55 8.40 7.48 1pguA1 ASP 228 HA 0.00 0.19 0.54 -0.75 4.63 4.61 1pguA1 ASP 228 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 1pguA1 ASP 228 HB3 0.03 -0.02 0.04 -0.04 2.70 2.72 1pguA1 ARG 229 H -0.01 0.37 -0.38 -0.55 8.46 7.89 1pguA1 ARG 229 HA -0.00 0.02 0.29 -0.75 4.34 3.90 1pguA1 ARG 229 HB2 -0.02 0.21 0.02 -0.04 1.90 2.07 1pguA1 ARG 229 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.84 1pguA1 ARG 229 HG2 -0.01 0.03 -0.64 -0.04 1.67 1.01 1pguA1 ARG 229 HG3 -0.01 0.04 -0.52 -0.04 1.67 1.14 1pguA1 ARG 229 HD2 -0.01 0.04 -0.15 -0.04 3.22 3.07 1pguA1 ARG 229 HD3 0.01 0.03 -0.26 -0.04 3.22 2.95 1pguA1 LYS 230 H 0.07 -0.08 -0.41 -0.55 8.42 7.44 1pguA1 LYS 230 HA -0.10 0.19 0.72 -0.75 4.32 4.38 1pguA1 LYS 230 HB2 0.12 -0.09 -0.04 -0.04 1.87 1.81 1pguA1 LYS 230 HB3 -0.11 0.02 -0.05 -0.04 1.79 1.62 1pguA1 LYS 230 HG2 -0.06 0.13 -0.18 -0.04 1.46 1.31 1pguA1 LYS 230 HG3 -0.06 -0.01 0.00 -0.04 1.46 1.35 1pguA1 LYS 230 HD2 -0.94 0.00 -0.02 -0.04 1.69 0.69 1pguA1 LYS 230 HD3 -0.35 0.03 -0.06 -0.04 1.68 1.26 1pguA1 LYS 230 HE2 -0.16 0.05 -0.02 -0.04 2.99 2.83 1pguA1 LYS 230 HE3 -0.21 -0.01 -0.03 -0.04 2.99 2.71 1pguA1 ILE 231 H -0.05 0.25 0.14 -0.55 8.25 8.03 1pguA1 ILE 231 HA 0.01 0.27 0.94 -0.75 4.18 4.65 1pguA1 ILE 231 HB -0.31 0.10 0.28 -0.04 1.89 1.92 1pguA1 ILE 231 HG12 -0.09 0.01 -0.16 -0.04 1.49 1.21 1pguA1 ILE 231 HG13 -0.18 0.03 -0.21 -0.04 1.21 0.81 1pguA1 ILE 231 HG23 -0.20 -0.01 -0.17 -0.04 0.93 0.50 1pguA1 ILE 231 HD13 -0.69 0.01 -0.10 -0.04 0.88 0.05 1pguA1 SER 232 H 0.12 0.59 0.15 -0.55 8.46 8.77 1pguA1 SER 232 HA -0.19 0.13 0.89 -0.75 4.49 4.56 1pguA1 SER 232 HB2 0.27 -0.01 0.04 -0.04 3.95 4.21 1pguA1 SER 232 HB3 -0.33 0.01 -0.11 -0.04 3.93 3.46 1pguA1 CYS 233 H -0.69 0.59 0.35 -0.55 8.50 8.20 1pguA1 CYS 233 HA -0.19 0.24 0.99 -0.75 4.58 4.86 1pguA1 CYS 233 HB2 -0.32 -0.03 -0.04 -0.04 2.97 2.54 1pguA1 CYS 233 HB3 -0.49 0.04 0.18 -0.04 2.97 2.67 1pguA1 PHE 234 H 0.13 0.85 0.36 -0.55 8.34 9.12 1pguA1 PHE 234 HA -0.23 0.10 0.97 -0.75 4.62 4.71 1pguA1 PHE 234 HB2 -0.11 0.01 -0.18 -0.04 3.15 2.83 1pguA1 PHE 234 HB3 -0.18 0.05 -0.34 -0.04 3.06 2.54 1pguA1 PHE 234 HD2 -0.06 0.17 -0.31 -0.04 7.28 7.04 1pguA1 PHE 234 HE2 0.11 -0.04 -0.15 -0.04 7.38 7.27 1pguA1 PHE 234 HZ 0.16 -0.06 -0.15 -0.04 7.32 7.23 1pguA1 ASP 235 H 0.02 0.63 0.11 -0.55 8.40 8.62 1pguA1 ASP 235 HA 0.13 0.16 0.63 -0.75 4.63 4.79 1pguA1 ASP 235 HB2 0.01 0.11 0.14 -0.04 2.71 2.92 1pguA1 ASP 235 HB3 -0.04 -0.20 0.23 -0.04 2.70 2.65 1pguA1 GLY 236 H 0.06 0.82 0.24 -0.55 8.43 9.01 1pguA1 GLY 236 HA2 0.30 -0.01 0.04 -0.51 4.01 3.84 1pguA1 GLY 236 HA3 0.20 0.38 0.09 -0.51 4.01 4.17 1pguA1 LYS 237 H 0.07 -0.12 -0.37 -0.55 8.42 7.45 1pguA1 LYS 237 HA 0.24 0.36 0.90 -0.75 4.32 5.07 1pguA1 LYS 237 HB2 0.04 0.04 -0.01 -0.04 1.87 1.90 1pguA1 LYS 237 HB3 0.03 -0.12 0.05 -0.04 1.79 1.71 1pguA1 LYS 237 HG2 0.06 -0.03 -0.15 -0.04 1.46 1.31 1pguA1 LYS 237 HG3 0.06 0.11 0.06 -0.04 1.46 1.65 1pguA1 LYS 237 HD2 -0.00 0.04 0.00 -0.04 1.69 1.68 1pguA1 LYS 237 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 1pguA1 LYS 237 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1pguA1 LYS 237 HE3 0.00 0.04 0.02 -0.04 2.99 3.02 1pguA1 SER 238 H -0.01 -0.06 0.02 -0.55 8.46 7.86 1pguA1 SER 238 HA 0.04 0.26 0.77 -0.75 4.49 4.81 1pguA1 SER 238 HB2 -0.03 0.05 0.08 -0.04 3.95 4.01 1pguA1 SER 238 HB3 -0.01 0.00 0.05 -0.04 3.93 3.94 1pguA1 GLY 239 H -0.40 0.49 -0.01 -0.55 8.43 7.96 1pguA1 GLY 239 HA2 -1.14 0.08 0.16 -0.51 4.01 2.60 1pguA1 GLY 239 HA3 -1.50 0.14 0.44 -0.51 4.01 2.58 1pguA1 GLU 240 H -0.15 -0.05 -0.38 -0.55 8.60 7.47 1pguA1 GLU 240 HA 0.04 0.09 0.41 -0.75 4.29 4.07 1pguA1 GLU 240 HB2 -0.02 0.05 0.01 -0.04 2.09 2.09 1pguA1 GLU 240 HB3 -0.03 -0.11 0.06 -0.04 1.99 1.87 1pguA1 GLU 240 HG2 0.00 0.19 -0.42 -0.04 2.34 2.07 1pguA1 GLU 240 HG3 0.03 -0.01 0.00 -0.04 2.34 2.32 1pguA1 PHE 241 H 0.20 0.12 0.16 -0.55 8.34 8.26 1pguA1 PHE 241 HA -0.60 0.06 0.48 -0.75 4.62 3.81 1pguA1 PHE 241 HB2 -0.40 0.01 0.06 -0.04 3.15 2.79 1pguA1 PHE 241 HB3 -0.27 -0.02 0.12 -0.04 3.06 2.85 1pguA1 PHE 241 HD2 -0.95 0.02 -0.28 -0.04 7.28 6.03 1pguA1 PHE 241 HE2 -0.82 0.01 -0.19 -0.04 7.38 6.34 1pguA1 PHE 241 HZ -1.55 -0.04 -0.21 -0.04 7.32 5.47 1pguA1 LEU 242 H -0.97 0.66 0.48 -0.55 8.37 7.99 1pguA1 LEU 242 HA -0.24 0.14 0.86 -0.75 4.35 4.36 1pguA1 LEU 242 HB2 -0.39 0.13 0.05 -0.04 1.64 1.40 1pguA1 LEU 242 HB3 -0.26 -0.01 -0.06 -0.04 1.64 1.26 1pguA1 LEU 242 HG -0.06 -0.02 -0.02 -0.04 1.64 1.50 1pguA1 LEU 242 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 1pguA1 LEU 242 HD23 0.11 -0.01 -0.17 -0.04 0.89 0.78 1pguA1 LYS 243 H -1.40 0.36 0.31 -0.55 8.42 7.13 1pguA1 LYS 243 HA -0.44 0.03 0.39 -0.75 4.32 3.55 1pguA1 LYS 243 HB2 -0.16 0.03 0.15 -0.04 1.87 1.84 1pguA1 LYS 243 HB3 -0.22 0.24 0.02 -0.04 1.79 1.79 1pguA1 LYS 243 HG2 -0.35 -0.13 -0.27 -0.04 1.46 0.67 1pguA1 LYS 243 HG3 -0.31 -0.02 -0.44 -0.04 1.46 0.65 1pguA1 LYS 243 HD2 -0.12 0.06 -0.05 -0.04 1.69 1.55 1pguA1 LYS 243 HD3 -0.13 -0.02 -0.08 -0.04 1.68 1.41 1pguA1 LYS 243 HE2 -0.22 -0.11 -0.08 -0.04 2.99 2.54 1pguA1 LYS 243 HE3 -0.18 -0.08 -0.09 -0.04 2.99 2.60 1pguA1 TYR 244 H -0.03 0.14 0.18 -0.55 8.29 8.03 1pguA1 TYR 244 HA -0.18 0.16 0.79 -0.75 4.56 4.57 1pguA1 TYR 244 HB2 -0.03 -0.02 0.11 -0.04 3.06 3.08 1pguA1 TYR 244 HB3 -0.08 0.05 -0.04 -0.04 2.98 2.87 1pguA1 TYR 244 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 1pguA1 TYR 244 HE2 -0.05 0.05 -0.04 -0.04 6.85 6.76 1pguA1 ILE 245 H -0.12 0.78 0.33 -0.55 8.25 8.69 1pguA1 ILE 245 HA -0.16 0.13 0.70 -0.75 4.18 4.10 1pguA1 ILE 245 HB -0.37 -0.03 0.14 -0.04 1.89 1.59 1pguA1 ILE 245 HG12 -0.23 0.04 -0.12 -0.04 1.49 1.14 1pguA1 ILE 245 HG13 -0.10 -0.08 -0.15 -0.04 1.21 0.84 1pguA1 ILE 245 HG23 -0.47 -0.02 -0.23 -0.04 0.93 0.17 1pguA1 ILE 245 HD13 -0.14 0.00 -0.09 -0.04 0.88 0.61 1pguA1 GLU 246 H -0.08 0.35 0.16 -0.55 8.60 8.48 1pguA1 GLU 246 HA -0.17 0.11 0.68 -0.75 4.29 4.15 1pguA1 GLU 246 HB2 -0.02 -0.00 -0.07 -0.04 2.09 1.96 1pguA1 GLU 246 HB3 -0.08 0.04 -0.17 -0.04 1.99 1.74 1pguA1 GLU 246 HG2 0.00 0.08 -0.15 -0.04 2.34 2.23 1pguA1 GLU 246 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.24 1pguA1 ASP 247 H 0.23 0.30 0.10 -0.55 8.40 8.49 1pguA1 ASP 247 HA 0.11 0.21 0.97 -0.75 4.63 5.17 1pguA1 ASP 247 HB2 0.41 0.13 0.09 -0.04 2.71 3.30 1pguA1 ASP 247 HB3 0.31 0.11 0.20 -0.04 2.70 3.28 1pguA1 ASP 248 H 0.04 0.25 0.11 -0.55 8.40 8.25 1pguA1 ASP 248 HA 0.02 0.09 0.30 -0.75 4.63 4.29 1pguA1 ASP 248 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 1pguA1 ASP 248 HB3 0.01 0.03 0.07 -0.04 2.70 2.76 1pguA1 GLN 249 H 0.02 -0.02 -0.43 -0.55 8.47 7.49 1pguA1 GLN 249 HA -0.01 0.17 0.65 -0.75 4.36 4.42 1pguA1 GLN 249 HB2 -0.03 -0.04 -0.02 -0.04 2.15 2.03 1pguA1 GLN 249 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 1pguA1 GLN 249 HG2 -0.01 -0.10 -0.08 -0.04 2.40 2.17 1pguA1 GLN 249 HG3 -0.02 0.01 -0.02 -0.04 2.39 2.32 1pguA1 GLN 249 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.87 1pguA1 GLN 249 HE22 -0.01 -0.06 -0.20 -0.04 7.69 7.39 1pguA1 GLU 250 H 0.04 0.41 -0.34 -0.55 8.60 8.17 1pguA1 GLU 250 HA -0.03 0.24 0.84 -0.75 4.29 4.59 1pguA1 GLU 250 HB2 -0.09 -0.18 0.03 -0.04 2.09 1.81 1pguA1 GLU 250 HB3 -0.11 -0.01 0.04 -0.04 1.99 1.87 1pguA1 GLU 250 HG2 -0.15 0.03 -0.21 -0.04 2.34 1.96 1pguA1 GLU 250 HG3 -0.32 -0.07 -0.09 -0.04 2.34 1.82 1pguA1 PRO 251 HA 0.08 0.06 0.56 -0.51 4.44 4.63 1pguA1 PRO 251 HB2 0.02 -0.00 -0.12 -0.04 2.28 2.14 1pguA1 PRO 251 HB3 0.02 0.03 0.01 -0.04 2.02 2.03 1pguA1 PRO 251 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 1pguA1 PRO 251 HG3 0.02 0.09 -0.09 -0.04 2.03 2.01 1pguA1 PRO 251 HD2 0.00 0.07 0.09 -0.04 3.68 3.80 1pguA1 PRO 251 HD3 0.00 0.18 -0.32 -0.04 3.65 3.47 1pguA1 VAL 252 H 0.08 0.17 0.16 -0.55 8.24 8.09 1pguA1 VAL 252 HA 0.11 0.08 0.62 -0.75 4.13 4.18 1pguA1 VAL 252 HB 0.05 0.08 0.23 -0.04 2.12 2.44 1pguA1 VAL 252 HG13 0.08 -0.07 -0.06 -0.04 0.97 0.87 1pguA1 VAL 252 HG23 0.21 0.01 0.00 -0.04 0.95 1.14 1pguA1 GLN 253 H 0.04 0.19 0.05 -0.55 8.47 8.21 1pguA1 GLN 253 HA 0.02 0.21 0.74 -0.75 4.36 4.58 1pguA1 GLN 253 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 1pguA1 GLN 253 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 1pguA1 GLN 253 HG2 0.01 -0.01 -0.12 -0.04 2.40 2.24 1pguA1 GLN 253 HG3 0.02 0.02 -0.40 -0.04 2.39 1.99 1pguA1 GLN 253 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1pguA1 GLN 253 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.59 1pguA1 GLY 254 H 0.03 0.25 -0.35 -0.55 8.43 7.81 1pguA1 GLY 254 HA2 0.02 0.12 0.44 -0.51 4.01 4.08 1pguA1 GLY 254 HA3 0.05 -0.04 0.19 -0.51 4.01 3.69 1pguA1 GLY 255 H -0.01 0.14 0.14 -0.55 8.43 8.16 1pguA1 GLY 255 HA2 -0.08 0.07 0.46 -0.51 4.01 3.95 1pguA1 GLY 255 HA3 -0.18 0.06 0.41 -0.51 4.01 3.79 1pguA1 ILE 256 H -0.11 0.29 0.19 -0.55 8.25 8.07 1pguA1 ILE 256 HA 0.02 0.09 0.67 -0.75 4.18 4.21 1pguA1 ILE 256 HB -0.01 -0.08 0.05 -0.04 1.89 1.81 1pguA1 ILE 256 HG12 0.09 -0.00 -0.13 -0.04 1.49 1.40 1pguA1 ILE 256 HG13 0.02 0.03 0.00 -0.04 1.21 1.22 1pguA1 ILE 256 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.82 1pguA1 ILE 256 HD13 0.05 0.01 -0.18 -0.04 0.88 0.72 1pguA1 PHE 257 H 0.18 0.68 0.44 -0.55 8.34 9.09 1pguA1 PHE 257 HA 0.00 0.14 0.91 -0.75 4.62 4.92 1pguA1 PHE 257 HB2 0.01 0.11 0.02 -0.04 3.15 3.24 1pguA1 PHE 257 HB3 -0.02 0.12 -0.04 -0.04 3.06 3.08 1pguA1 PHE 257 HD2 -0.03 -0.04 -0.15 -0.04 7.28 7.01 1pguA1 PHE 257 HE2 -0.09 -0.07 -0.29 -0.04 7.38 6.89 1pguA1 PHE 257 HZ -0.08 -0.09 -0.03 -0.04 7.32 7.08 1pguA1 ALA 258 H 0.17 0.24 0.23 -0.55 8.40 8.49 1pguA1 ALA 258 HA 0.14 0.15 0.58 -0.75 4.34 4.45 1pguA1 ALA 258 HB3 0.12 0.06 -0.10 -0.04 1.41 1.45 1pguA1 LEU 259 H 0.13 0.37 0.21 -0.55 8.37 8.53 1pguA1 LEU 259 HA 0.13 0.50 0.84 -0.75 4.35 5.06 1pguA1 LEU 259 HB2 0.09 -0.02 -0.08 -0.04 1.64 1.59 1pguA1 LEU 259 HB3 0.07 -0.06 -0.36 -0.04 1.64 1.24 1pguA1 LEU 259 HG 0.05 0.05 -0.71 -0.04 1.64 0.98 1pguA1 LEU 259 HD13 -0.29 -0.02 -0.27 -0.04 0.93 0.31 1pguA1 LEU 259 HD23 0.07 -0.01 -0.36 -0.04 0.89 0.55 1pguA1 SER 260 H 0.10 0.27 0.17 -0.55 8.46 8.46 1pguA1 SER 260 HA 0.18 0.13 0.59 -0.75 4.49 4.63 1pguA1 SER 260 HB2 0.13 0.34 -0.21 -0.04 3.95 4.17 1pguA1 SER 260 HB3 0.12 -0.10 -0.14 -0.04 3.93 3.76 1pguA1 TRP 261 H 0.49 0.23 0.13 -0.55 7.97 8.28 1pguA1 TRP 261 HA 0.27 -0.00 0.78 -0.75 4.62 4.92 1pguA1 TRP 261 HB2 0.16 0.03 0.14 -0.04 3.23 3.52 1pguA1 TRP 261 HB3 0.18 0.17 0.10 -0.04 3.23 3.63 1pguA1 TRP 261 HD1 0.10 0.01 -0.16 -0.04 7.22 7.13 1pguA1 TRP 261 HE1 -0.02 0.39 -0.31 -0.04 10.20 10.21 1pguA1 TRP 261 HE3 0.25 0.25 -0.15 -0.04 7.59 7.90 1pguA1 TRP 261 HZ2 -0.13 -0.00 -0.27 -0.04 7.44 7.00 1pguA1 TRP 261 HZ3 0.28 -0.05 -0.44 -0.04 7.13 6.88 1pguA1 TRP 261 HH2 0.02 -0.02 -0.16 -0.04 7.19 6.98 1pguA1 LEU 262 H 0.32 0.53 0.41 -0.55 8.37 9.08 1pguA1 LEU 262 HA 0.18 0.08 0.59 -0.75 4.35 4.44 1pguA1 LEU 262 HB2 0.18 -0.04 0.07 -0.04 1.64 1.80 1pguA1 LEU 262 HB3 0.14 -0.09 -0.01 -0.04 1.64 1.64 1pguA1 LEU 262 HG 0.10 -0.03 -0.13 -0.04 1.64 1.53 1pguA1 LEU 262 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.83 1pguA1 LEU 262 HD23 0.11 0.01 -0.22 -0.04 0.89 0.75 1pguA1 ASP 263 H 0.40 0.38 0.26 -0.55 8.40 8.89 1pguA1 ASP 263 HA 0.19 0.21 0.51 -0.75 4.63 4.78 1pguA1 ASP 263 HB2 0.14 -0.09 0.24 -0.04 2.71 2.96 1pguA1 ASP 263 HB3 0.14 0.17 -0.05 -0.04 2.70 2.93 1pguA1 SER 264 H 0.14 0.18 0.15 -0.55 8.46 8.38 1pguA1 SER 264 HA 0.01 0.18 0.49 -0.75 4.49 4.41 1pguA1 SER 264 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 1pguA1 SER 264 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 1pguA1 GLN 265 H 0.31 -0.11 -0.31 -0.55 8.47 7.81 1pguA1 GLN 265 HA 0.45 0.26 1.06 -0.75 4.36 5.38 1pguA1 GLN 265 HB2 0.19 -0.00 0.03 -0.04 2.15 2.32 1pguA1 GLN 265 HB3 0.19 -0.06 0.04 -0.04 2.02 2.15 1pguA1 GLN 265 HG2 0.16 -0.07 -0.24 -0.04 2.40 2.20 1pguA1 GLN 265 HG3 0.13 0.04 -0.04 -0.04 2.39 2.48 1pguA1 GLN 265 HE21 0.23 0.02 -0.02 -0.04 6.97 7.16 1pguA1 GLN 265 HE22 0.14 -0.07 -0.17 -0.04 7.69 7.56 1pguA1 LYS 266 H 0.35 -0.07 0.08 -0.55 8.42 8.22 1pguA1 LYS 266 HA 0.11 0.42 1.28 -0.75 4.32 5.38 1pguA1 LYS 266 HB2 0.12 -0.12 0.08 -0.04 1.87 1.91 1pguA1 LYS 266 HB3 0.00 0.10 0.05 -0.04 1.79 1.91 1pguA1 LYS 266 HG2 0.02 0.11 -0.14 -0.04 1.46 1.42 1pguA1 LYS 266 HG3 0.11 -0.20 -0.28 -0.04 1.46 1.05 1pguA1 LYS 266 HD2 0.06 -0.04 -0.07 -0.04 1.69 1.60 1pguA1 LYS 266 HD3 -0.00 0.05 -0.12 -0.04 1.68 1.56 1pguA1 LYS 266 HE2 0.02 0.05 -0.07 -0.04 2.99 2.94 1pguA1 LYS 266 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 1pguA1 PHE 267 H -0.40 0.50 0.35 -0.55 8.34 8.24 1pguA1 PHE 267 HA -0.10 0.09 0.87 -0.75 4.62 4.72 1pguA1 PHE 267 HB2 -0.73 0.02 -0.21 -0.04 3.15 2.19 1pguA1 PHE 267 HB3 -1.63 0.02 -0.27 -0.04 3.06 1.15 1pguA1 PHE 267 HD2 -0.55 0.02 -0.38 -0.04 7.28 6.33 1pguA1 PHE 267 HE2 -0.31 0.01 -0.25 -0.04 7.38 6.79 1pguA1 PHE 267 HZ -0.54 0.04 -0.21 -0.04 7.32 6.58 1pguA1 ALA 268 H 0.11 0.53 0.25 -0.55 8.40 8.75 1pguA1 ALA 268 HA -0.00 0.39 1.27 -0.75 4.34 5.25 1pguA1 ALA 268 HB3 0.08 -0.01 -0.08 -0.04 1.41 1.36 1pguA1 THR 269 H 0.17 0.53 0.35 -0.55 8.28 8.77 1pguA1 THR 269 HA 0.18 0.40 1.13 -0.75 4.39 5.35 1pguA1 THR 269 HB 0.20 0.02 0.02 -0.04 4.32 4.53 1pguA1 THR 269 HG23 0.32 -0.01 -0.23 -0.04 1.22 1.26 1pguA1 VAL 270 H 0.14 0.46 0.29 -0.55 8.24 8.59 1pguA1 VAL 270 HA 0.10 0.35 0.93 -0.75 4.13 4.75 1pguA1 VAL 270 HB 0.08 -0.05 -0.38 -0.04 2.12 1.74 1pguA1 VAL 270 HG13 0.10 0.07 -0.37 -0.04 0.97 0.73 1pguA1 VAL 270 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.89 1pguA1 GLY 271 H 0.12 0.21 0.23 -0.55 8.43 8.45 1pguA1 GLY 271 HA2 0.49 0.23 0.73 -0.51 4.01 4.95 1pguA1 GLY 271 HA3 0.18 0.14 0.46 -0.51 4.01 4.28 1pguA1 ALA 272 H 0.26 0.75 0.19 -0.55 8.40 9.05 1pguA1 ALA 272 HA 0.19 0.05 0.49 -0.75 4.34 4.31 1pguA1 ALA 272 HB3 0.23 -0.01 0.16 -0.04 1.41 1.75 1pguA1 ASP 273 H 0.09 0.06 -0.53 -0.55 8.40 7.48 1pguA1 ASP 273 HA 0.04 0.23 0.64 -0.75 4.63 4.79 1pguA1 ASP 273 HB2 0.03 0.04 0.04 -0.04 2.71 2.78 1pguA1 ASP 273 HB3 0.04 0.10 -0.39 -0.04 2.70 2.41 1pguA1 ALA 274 H 0.06 0.17 -0.46 -0.55 8.40 7.63 1pguA1 ALA 274 HA 0.03 0.12 0.31 -0.75 4.34 4.05 1pguA1 ALA 274 HB3 0.02 -0.00 -0.24 -0.04 1.41 1.15 1pguA1 THR 275 H 0.05 0.02 -0.15 -0.55 8.28 7.65 1pguA1 THR 275 HA 0.01 0.33 1.05 -0.75 4.39 5.02 1pguA1 THR 275 HB 0.02 -0.15 -0.08 -0.04 4.32 4.06 1pguA1 THR 275 HG23 -0.06 -0.00 -0.20 -0.04 1.22 0.92 1pguA1 ILE 276 H 0.00 0.68 0.29 -0.55 8.25 8.68 1pguA1 ILE 276 HA 0.02 0.23 0.95 -0.75 4.18 4.63 1pguA1 ILE 276 HB 0.02 -0.05 0.08 -0.04 1.89 1.89 1pguA1 ILE 276 HG12 -0.16 0.01 -0.15 -0.04 1.49 1.15 1pguA1 ILE 276 HG13 -0.01 0.02 -0.17 -0.04 1.21 1.01 1pguA1 ILE 276 HG23 0.07 -0.01 -0.26 -0.04 0.93 0.69 1pguA1 ILE 276 HD13 -0.06 -0.04 -0.26 -0.04 0.88 0.49 1pguA1 ARG 277 H -0.01 0.66 0.31 -0.55 8.46 8.87 1pguA1 ARG 277 HA -0.39 0.31 1.15 -0.75 4.34 4.66 1pguA1 ARG 277 HB2 -0.13 -0.05 0.02 -0.04 1.90 1.71 1pguA1 ARG 277 HB3 -1.02 -0.01 -0.06 -0.04 1.80 0.67 1pguA1 ARG 277 HG2 -0.31 0.03 -0.17 -0.04 1.67 1.18 1pguA1 ARG 277 HG3 -0.09 -0.01 -0.36 -0.04 1.67 1.18 1pguA1 ARG 277 HD2 0.24 -0.03 -0.15 -0.04 3.22 3.24 1pguA1 ARG 277 HD3 -0.46 -0.01 -0.14 -0.04 3.22 2.56 1pguA1 VAL 278 H -0.59 0.62 0.31 -0.55 8.24 8.04 1pguA1 VAL 278 HA -0.27 0.30 1.03 -0.75 4.13 4.44 1pguA1 VAL 278 HB -0.33 -0.14 0.13 -0.04 2.12 1.74 1pguA1 VAL 278 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.67 1pguA1 VAL 278 HG23 -0.08 0.02 -0.25 -0.04 0.95 0.60 1pguA1 TRP 279 H -0.46 0.73 0.36 -0.55 7.97 8.05 1pguA1 TRP 279 HA -0.31 0.25 1.14 -0.75 4.62 4.94 1pguA1 TRP 279 HB2 -1.46 -0.05 -0.14 -0.04 3.23 1.54 1pguA1 TRP 279 HB3 -0.37 0.02 -0.18 -0.04 3.23 2.66 1pguA1 TRP 279 HD1 -0.77 0.07 -0.19 -0.04 7.22 6.29 1pguA1 TRP 279 HE1 -0.09 0.00 -0.15 -0.04 10.20 9.91 1pguA1 TRP 279 HE3 -0.14 0.01 -0.67 -0.04 7.59 6.75 1pguA1 TRP 279 HZ2 -0.05 0.01 -0.13 -0.04 7.44 7.22 1pguA1 TRP 279 HZ3 -0.07 -0.07 -0.12 -0.04 7.13 6.83 1pguA1 TRP 279 HH2 -0.05 0.21 -0.02 -0.04 7.19 7.29 1pguA1 ASP 280 H 0.08 0.44 0.13 -0.55 8.40 8.50 1pguA1 ASP 280 HA 0.07 0.27 0.86 -0.75 4.63 5.08 1pguA1 ASP 280 HB2 0.01 0.07 -0.02 -0.04 2.71 2.73 1pguA1 ASP 280 HB3 0.03 -0.08 0.19 -0.04 2.70 2.80 1pguA1 VAL 281 H 0.23 0.64 0.20 -0.55 8.24 8.76 1pguA1 VAL 281 HA 0.09 0.06 0.26 -0.75 4.13 3.78 1pguA1 VAL 281 HB -0.39 0.04 -0.08 -0.04 2.12 1.65 1pguA1 VAL 281 HG13 0.35 0.01 -0.09 -0.04 0.97 1.19 1pguA1 VAL 281 HG23 0.29 0.08 0.12 -0.04 0.95 1.40 1pguA1 THR 282 H 0.09 0.04 -0.18 -0.55 8.28 7.68 1pguA1 THR 282 HA 0.01 0.13 0.40 -0.75 4.39 4.18 1pguA1 THR 282 HB 0.08 -0.12 0.10 -0.04 4.32 4.34 1pguA1 THR 282 HG23 0.05 0.02 -0.13 -0.04 1.22 1.12 1pguA1 THR 283 H 0.04 -0.01 -0.05 -0.55 8.28 7.71 1pguA1 THR 283 HA 0.02 0.15 0.47 -0.75 4.39 4.26 1pguA1 THR 283 HB 0.02 0.04 0.07 -0.04 4.32 4.41 1pguA1 THR 283 HG23 0.02 -0.01 0.01 -0.04 1.22 1.21 1pguA1 SER 284 H 0.04 0.55 -0.24 -0.55 8.46 8.27 1pguA1 SER 284 HA 0.05 -0.02 0.18 -0.75 4.49 3.95 1pguA1 SER 284 HB2 -0.03 0.09 -0.12 -0.04 3.95 3.84 1pguA1 SER 284 HB3 0.01 0.31 0.03 -0.04 3.93 4.24 1pguA1 LYS 285 H 0.08 -0.01 -0.25 -0.55 8.42 7.68 1pguA1 LYS 285 HA 0.13 0.18 0.76 -0.75 4.32 4.64 1pguA1 LYS 285 HB2 -0.01 -0.08 -0.11 -0.04 1.87 1.63 1pguA1 LYS 285 HB3 -0.02 0.07 -0.09 -0.04 1.79 1.70 1pguA1 LYS 285 HG2 0.02 0.02 -0.09 -0.04 1.46 1.36 1pguA1 LYS 285 HG3 0.03 0.13 -0.30 -0.04 1.46 1.27 1pguA1 LYS 285 HD2 -0.00 -0.07 -0.06 -0.04 1.69 1.51 1pguA1 LYS 285 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1pguA1 LYS 285 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 1pguA1 LYS 285 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 1pguA1 CYS 286 H -0.10 0.15 0.06 -0.55 8.50 8.06 1pguA1 CYS 286 HA -0.81 0.13 0.63 -0.75 4.58 3.77 1pguA1 CYS 286 HB2 -1.36 0.03 0.01 -0.04 2.97 1.61 1pguA1 CYS 286 HB3 -0.46 -0.02 0.10 -0.04 2.97 2.55 1pguA1 VAL 287 H -0.34 0.46 0.34 -0.55 8.24 8.15 1pguA1 VAL 287 HA -0.18 0.06 0.42 -0.75 4.13 3.67 1pguA1 VAL 287 HB -0.20 0.03 -0.02 -0.04 2.12 1.89 1pguA1 VAL 287 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.66 1pguA1 VAL 287 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.74 1pguA1 GLN 288 H -0.48 0.30 0.11 -0.55 8.47 7.86 1pguA1 GLN 288 HA -0.46 0.17 0.68 -0.75 4.36 4.00 1pguA1 GLN 288 HB2 -0.40 0.04 -0.17 -0.04 2.15 1.58 1pguA1 GLN 288 HB3 -0.53 -0.09 -0.07 -0.04 2.02 1.29 1pguA1 GLN 288 HG2 -1.86 -0.03 -0.23 -0.04 2.40 0.23 1pguA1 GLN 288 HG3 -1.47 0.15 -0.17 -0.04 2.39 0.86 1pguA1 GLN 288 HE21 -0.26 -0.08 -0.14 -0.04 6.97 6.46 1pguA1 GLN 288 HE22 -0.87 0.22 0.03 -0.04 7.69 7.02 1pguA1 LYS 289 H -0.69 0.27 0.17 -0.55 8.42 7.62 1pguA1 LYS 289 HA -0.52 0.35 1.00 -0.75 4.32 4.40 1pguA1 LYS 289 HB2 -0.39 -0.02 -0.22 -0.04 1.87 1.20 1pguA1 LYS 289 HB3 -0.32 -0.02 -0.03 -0.04 1.79 1.38 1pguA1 LYS 289 HG2 -0.17 -0.01 -0.24 -0.04 1.46 1.00 1pguA1 LYS 289 HG3 -0.22 0.04 -0.04 -0.04 1.46 1.20 1pguA1 LYS 289 HD2 -0.11 0.02 -0.11 -0.04 1.69 1.44 1pguA1 LYS 289 HD3 -0.21 -0.01 -0.10 -0.04 1.68 1.31 1pguA1 LYS 289 HE2 -0.18 -0.02 -0.08 -0.04 2.99 2.66 1pguA1 LYS 289 HE3 -0.13 -0.02 -0.11 -0.04 2.99 2.69 1pguA1 TRP 290 H -0.12 0.50 0.30 -0.55 7.97 8.09 1pguA1 TRP 290 HA -0.13 0.15 0.76 -0.75 4.62 4.65 1pguA1 TRP 290 HB2 -0.61 -0.06 0.04 -0.04 3.23 2.56 1pguA1 TRP 290 HB3 -0.38 0.05 -0.05 -0.04 3.23 2.80 1pguA1 TRP 290 HD1 -0.00 0.10 -0.05 -0.04 7.22 7.23 1pguA1 TRP 290 HE1 -0.02 0.20 -0.04 -0.04 10.20 10.31 1pguA1 TRP 290 HE3 -0.47 0.02 -0.25 -0.04 7.59 6.85 1pguA1 TRP 290 HZ2 0.02 0.25 -0.23 -0.04 7.44 7.44 1pguA1 TRP 290 HZ3 -0.16 -0.03 -0.32 -0.04 7.13 6.59 1pguA1 TRP 290 HH2 -0.02 -0.07 -0.39 -0.04 7.19 6.66 1pguA1 THR 291 H 0.13 0.21 0.19 -0.55 8.28 8.26 1pguA1 THR 291 HA 0.04 0.32 1.28 -0.75 4.39 5.28 1pguA1 THR 291 HB 0.02 0.16 0.13 -0.04 4.32 4.58 1pguA1 THR 291 HG23 -0.02 -0.02 -0.20 -0.04 1.22 0.94 1pguA1 LEU 292 H 0.04 0.67 0.36 -0.55 8.37 8.88 1pguA1 LEU 292 HA 0.04 0.12 0.80 -0.75 4.35 4.55 1pguA1 LEU 292 HB2 0.03 0.12 0.03 -0.04 1.64 1.78 1pguA1 LEU 292 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1pguA1 LEU 292 HG 0.06 0.02 -0.04 -0.04 1.64 1.65 1pguA1 LEU 292 HD13 0.11 -0.05 -0.43 -0.04 0.93 0.53 1pguA1 LEU 292 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 1pguA1 ASP 293 H 0.01 0.14 0.11 -0.55 8.40 8.11 1pguA1 ASP 293 HA 0.01 0.03 0.46 -0.75 4.63 4.38 1pguA1 ASP 293 HB2 0.00 0.06 0.12 -0.04 2.71 2.86 1pguA1 ASP 293 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 1pguA1 LYS 294 H 0.01 0.18 0.24 -0.55 8.42 8.29 1pguA1 LYS 294 HA 0.01 0.15 0.28 -0.75 4.32 4.01 1pguA1 LYS 294 HB2 0.01 -0.07 0.09 -0.04 1.87 1.85 1pguA1 LYS 294 HB3 0.01 0.01 -0.00 -0.04 1.79 1.77 1pguA1 LYS 294 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 1pguA1 LYS 294 HG3 0.01 0.10 0.08 -0.04 1.46 1.61 1pguA1 LYS 294 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 1pguA1 LYS 294 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1pguA1 LYS 294 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1pguA1 LYS 294 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1pguA1 GLN 295 H 0.01 0.02 -0.35 -0.55 8.47 7.59 1pguA1 GLN 295 HA 0.01 0.13 0.44 -0.75 4.36 4.18 1pguA1 GLN 295 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 1pguA1 GLN 295 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 1pguA1 GLN 295 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 1pguA1 GLN 295 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.26 1pguA1 GLN 295 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 1pguA1 GLN 295 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1pguA1 GLN 296 H 0.00 0.40 -0.65 -0.55 8.47 7.68 1pguA1 GLN 296 HA -0.00 0.17 1.00 -0.75 4.36 4.77 1pguA1 GLN 296 HB2 -0.01 0.10 0.07 -0.04 2.15 2.27 1pguA1 GLN 296 HB3 -0.01 -0.09 -0.01 -0.04 2.02 1.87 1pguA1 GLN 296 HG2 -0.01 0.03 -0.00 -0.04 2.40 2.38 1pguA1 GLN 296 HG3 -0.00 0.01 -0.35 -0.04 2.39 2.01 1pguA1 GLN 296 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1pguA1 GLN 296 HE22 -0.01 -0.02 -0.09 -0.04 7.69 7.53 1pguA1 LEU 297 H 0.00 0.23 0.06 -0.55 8.37 8.12 1pguA1 LEU 297 HA 0.00 0.10 0.36 -0.75 4.35 4.06 1pguA1 LEU 297 HB2 0.01 0.05 0.14 -0.04 1.64 1.79 1pguA1 LEU 297 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.69 1pguA1 LEU 297 HG -0.01 0.01 -0.23 -0.04 1.64 1.38 1pguA1 LEU 297 HD13 0.01 -0.00 0.07 -0.04 0.93 0.96 1pguA1 LEU 297 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1pguA1 GLY 298 H -0.01 0.08 -0.31 -0.55 8.43 7.64 1pguA1 GLY 298 HA2 -0.03 0.05 0.26 -0.51 4.01 3.78 1pguA1 GLY 298 HA3 -0.03 0.05 0.23 -0.51 4.01 3.75 1pguA1 ASN 299 H -0.01 0.75 -0.38 -0.55 8.53 8.34 1pguA1 ASN 299 HA -0.02 0.08 0.66 -0.75 4.76 4.72 1pguA1 ASN 299 HB2 -0.00 0.27 0.00 -0.04 2.88 3.11 1pguA1 ASN 299 HB3 0.01 -0.09 -0.01 -0.04 2.79 2.65 1pguA1 ASN 299 HD21 -0.01 -0.07 0.03 -0.04 7.03 6.94 1pguA1 ASN 299 HD22 -0.00 0.41 0.10 -0.04 7.74 8.21 1pguA1 GLN 300 H -0.02 0.48 -0.11 -0.55 8.47 8.27 1pguA1 GLN 300 HA 0.01 -0.06 0.47 -0.75 4.36 4.03 1pguA1 GLN 300 HB2 -0.06 0.04 0.13 -0.04 2.15 2.22 1pguA1 GLN 300 HB3 -0.07 -0.02 -0.04 -0.04 2.02 1.84 1pguA1 GLN 300 HG2 0.05 0.16 0.20 -0.04 2.40 2.76 1pguA1 GLN 300 HG3 0.01 0.07 0.15 -0.04 2.39 2.59 1pguA1 GLN 300 HE21 0.09 -0.06 0.07 -0.04 6.97 7.04 1pguA1 GLN 300 HE22 0.07 -0.01 0.04 -0.04 7.69 7.76 1pguA1 GLN 301 H 0.02 0.45 0.20 -0.55 8.47 8.60 1pguA1 GLN 301 HA -0.06 0.21 0.85 -0.75 4.36 4.61 1pguA1 GLN 301 HB2 0.06 -0.17 0.10 -0.04 2.15 2.11 1pguA1 GLN 301 HB3 0.02 0.04 -0.08 -0.04 2.02 1.96 1pguA1 GLN 301 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.32 1pguA1 GLN 301 HG3 0.03 -0.06 -0.21 -0.04 2.39 2.11 1pguA1 GLN 301 HE21 -0.00 -0.09 -0.20 -0.04 6.97 6.63 1pguA1 GLN 301 HE22 0.00 0.71 -0.25 -0.04 7.69 8.11 1pguA1 VAL 302 H -0.12 0.77 0.28 -0.55 8.24 8.61 1pguA1 VAL 302 HA -0.45 0.11 0.79 -0.75 4.13 3.82 1pguA1 VAL 302 HB -0.17 0.09 -0.14 -0.04 2.12 1.86 1pguA1 VAL 302 HG13 -0.12 0.00 -0.01 -0.04 0.97 0.79 1pguA1 VAL 302 HG23 -0.49 -0.01 -0.15 -0.04 0.95 0.26 1pguA1 GLY 303 H -0.03 0.29 0.22 -0.55 8.43 8.35 1pguA1 GLY 303 HA2 0.04 0.13 0.63 -0.51 4.01 4.29 1pguA1 GLY 303 HA3 0.00 0.23 0.40 -0.51 4.01 4.12 1pguA1 VAL 304 H 0.07 0.36 0.23 -0.55 8.24 8.35 1pguA1 VAL 304 HA 0.01 0.31 0.72 -0.75 4.13 4.41 1pguA1 VAL 304 HB 0.06 0.02 -0.39 -0.04 2.12 1.77 1pguA1 VAL 304 HG13 0.10 -0.01 -0.49 -0.04 0.97 0.53 1pguA1 VAL 304 HG23 0.04 -0.02 -0.24 -0.04 0.95 0.69 1pguA1 VAL 305 H 0.01 0.54 0.23 -0.55 8.24 8.46 1pguA1 VAL 305 HA 0.10 0.07 0.58 -0.75 4.13 4.13 1pguA1 VAL 305 HB 0.12 0.09 -0.28 -0.04 2.12 2.01 1pguA1 VAL 305 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 1pguA1 VAL 305 HG23 0.19 0.03 -0.08 -0.04 0.95 1.05 1pguA1 ALA 306 H 0.10 0.16 0.09 -0.55 8.40 8.21 1pguA1 ALA 306 HA -0.00 0.14 0.75 -0.75 4.34 4.48 1pguA1 ALA 306 HB3 0.12 0.00 -0.01 -0.04 1.41 1.48 1pguA1 THR 307 H -0.15 0.55 0.06 -0.55 8.28 8.20 1pguA1 THR 307 HA -0.97 0.19 0.81 -0.75 4.39 3.66 1pguA1 THR 307 HB -0.89 -0.00 0.08 -0.04 4.32 3.46 1pguA1 THR 307 HG23 -0.70 0.02 -0.27 -0.04 1.22 0.23 1pguA1 GLY 308 H -0.00 0.05 -0.19 -0.55 8.43 7.75 1pguA1 GLY 308 HA2 0.08 -0.00 0.40 -0.51 4.01 3.97 1pguA1 GLY 308 HA3 0.09 0.18 0.54 -0.51 4.01 4.30 1pguA1 ASN 309 H 0.07 0.14 0.17 -0.55 8.53 8.37 1pguA1 ASN 309 HA 0.06 0.00 0.37 -0.75 4.76 4.44 1pguA1 ASN 309 HB2 0.05 0.20 -0.11 -0.04 2.88 2.98 1pguA1 ASN 309 HB3 0.05 0.02 0.21 -0.04 2.79 3.03 1pguA1 ASN 309 HD21 0.06 0.01 -0.01 -0.04 7.03 7.04 1pguA1 ASN 309 HD22 0.06 0.12 -0.16 -0.04 7.74 7.72 1pguA1 GLY 310 H 0.08 0.03 -0.19 -0.55 8.43 7.81 1pguA1 GLY 310 HA2 0.10 -0.07 0.28 -0.51 4.01 3.81 1pguA1 GLY 310 HA3 0.09 0.15 0.46 -0.51 4.01 4.20 1pguA1 ARG 311 H 0.04 0.55 -0.59 -0.55 8.46 7.90 1pguA1 ARG 311 HA 0.04 0.21 0.68 -0.75 4.34 4.51 1pguA1 ARG 311 HB2 -0.02 0.12 -0.05 -0.04 1.90 1.92 1pguA1 ARG 311 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.72 1pguA1 ARG 311 HG2 0.05 0.01 0.01 -0.04 1.67 1.70 1pguA1 ARG 311 HG3 0.05 0.03 -0.00 -0.04 1.67 1.71 1pguA1 ARG 311 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 1pguA1 ARG 311 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.16 1pguA1 ILE 312 H -0.04 0.71 0.35 -0.55 8.25 8.72 1pguA1 ILE 312 HA -0.05 0.12 0.92 -0.75 4.18 4.42 1pguA1 ILE 312 HB -0.06 -0.05 -0.11 -0.04 1.89 1.62 1pguA1 ILE 312 HG12 0.07 -0.01 -0.22 -0.04 1.49 1.29 1pguA1 ILE 312 HG13 0.08 0.07 -0.76 -0.04 1.21 0.56 1pguA1 ILE 312 HG23 0.01 -0.00 -0.35 -0.04 0.93 0.54 1pguA1 ILE 312 HD13 0.24 -0.03 -0.25 -0.04 0.88 0.80 1pguA1 ILE 313 H -0.11 0.64 0.26 -0.55 8.25 8.49 1pguA1 ILE 313 HA -0.35 0.37 1.09 -0.75 4.18 4.54 1pguA1 ILE 313 HB -0.21 -0.02 0.05 -0.04 1.89 1.68 1pguA1 ILE 313 HG12 -0.93 0.04 -0.18 -0.04 1.49 0.39 1pguA1 ILE 313 HG13 -0.31 -0.11 -0.33 -0.04 1.21 0.42 1pguA1 ILE 313 HG23 -0.50 0.00 -0.26 -0.04 0.93 0.14 1pguA1 ILE 313 HD13 -0.26 0.01 -0.15 -0.04 0.88 0.44 1pguA1 SER 314 H -0.11 0.69 0.31 -0.55 8.46 8.80 1pguA1 SER 314 HA -0.02 0.20 0.97 -0.75 4.49 4.88 1pguA1 SER 314 HB2 0.02 -0.07 -0.10 -0.04 3.95 3.76 1pguA1 SER 314 HB3 0.08 -0.02 0.02 -0.04 3.93 3.96 1pguA1 LEU 315 H -0.03 0.58 0.15 -0.55 8.37 8.53 1pguA1 LEU 315 HA -0.08 0.33 0.99 -0.75 4.35 4.83 1pguA1 LEU 315 HB2 -0.08 0.01 -0.12 -0.04 1.64 1.41 1pguA1 LEU 315 HB3 -0.05 -0.16 0.08 -0.04 1.64 1.46 1pguA1 LEU 315 HG -0.08 -0.02 -0.37 -0.04 1.64 1.14 1pguA1 LEU 315 HD13 -0.12 0.03 -0.20 -0.04 0.93 0.60 1pguA1 LEU 315 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 1pguA1 SER 316 H -0.06 0.72 0.19 -0.55 8.46 8.76 1pguA1 SER 316 HA -0.06 0.16 0.58 -0.75 4.49 4.42 1pguA1 SER 316 HB2 -0.06 -0.14 0.07 -0.04 3.95 3.78 1pguA1 SER 316 HB3 -0.05 0.20 0.17 -0.04 3.93 4.21 1pguA1 LEU 317 H -0.08 0.69 0.20 -0.55 8.37 8.63 1pguA1 LEU 317 HA -0.11 0.06 0.33 -0.75 4.35 3.88 1pguA1 LEU 317 HB2 -0.13 -0.01 0.00 -0.04 1.64 1.46 1pguA1 LEU 317 HB3 -0.07 0.03 0.07 -0.04 1.64 1.63 1pguA1 LEU 317 HG -0.05 0.00 -0.22 -0.04 1.64 1.33 1pguA1 LEU 317 HD13 -0.08 -0.01 -0.18 -0.04 0.93 0.61 1pguA1 LEU 317 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1pguA1 ASP 318 H -0.06 0.29 -0.23 -0.55 8.40 7.85 1pguA1 ASP 318 HA -0.05 0.13 0.51 -0.75 4.63 4.46 1pguA1 ASP 318 HB2 -0.06 0.03 0.12 -0.04 2.71 2.75 1pguA1 ASP 318 HB3 -0.05 -0.11 0.09 -0.04 2.70 2.59 1pguA1 GLY 319 H -0.07 0.48 -0.74 -0.55 8.43 7.55 1pguA1 GLY 319 HA2 -0.09 0.15 0.15 -0.51 4.01 3.71 1pguA1 GLY 319 HA3 -0.08 0.10 0.35 -0.51 4.01 3.88 1pguA1 THR 320 H -0.08 -0.07 -0.49 -0.55 8.28 7.10 1pguA1 THR 320 HA -0.08 0.31 0.58 -0.75 4.39 4.45 1pguA1 THR 320 HB -0.06 -0.13 -0.02 -0.04 4.32 4.07 1pguA1 THR 320 HG23 -0.05 -0.01 -0.33 -0.04 1.22 0.79 1pguA1 LEU 321 H -0.03 0.62 0.36 -0.55 8.37 8.78 1pguA1 LEU 321 HA -0.12 0.18 0.84 -0.75 4.35 4.50 1pguA1 LEU 321 HB2 0.11 -0.02 0.18 -0.04 1.64 1.87 1pguA1 LEU 321 HB3 -0.19 -0.06 -0.05 -0.04 1.64 1.30 1pguA1 LEU 321 HG -0.13 0.15 -0.06 -0.04 1.64 1.56 1pguA1 LEU 321 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.76 1pguA1 LEU 321 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.51 1pguA1 ASN 322 H -0.14 0.82 0.33 -0.55 8.53 8.99 1pguA1 ASN 322 HA -0.07 0.21 1.06 -0.75 4.76 5.20 1pguA1 ASN 322 HB2 0.09 -0.10 0.12 -0.04 2.88 2.95 1pguA1 ASN 322 HB3 -0.17 -0.01 -0.05 -0.04 2.79 2.53 1pguA1 ASN 322 HD21 -0.02 -0.05 -0.19 -0.04 7.03 6.72 1pguA1 ASN 322 HD22 -0.01 0.15 -0.21 -0.04 7.74 7.62 1pguA1 PHE 323 H 0.07 0.56 0.30 -0.55 8.34 8.72 1pguA1 PHE 323 HA -0.19 0.26 0.95 -0.75 4.62 4.88 1pguA1 PHE 323 HB2 -0.22 -0.09 0.19 -0.04 3.15 2.99 1pguA1 PHE 323 HB3 -0.16 0.02 0.02 -0.04 3.06 2.90 1pguA1 PHE 323 HD2 -0.11 0.05 -0.11 -0.04 7.28 7.07 1pguA1 PHE 323 HE2 -0.04 0.02 -0.13 -0.04 7.38 7.20 1pguA1 PHE 323 HZ -0.01 0.06 -0.12 -0.04 7.32 7.21 1pguA1 TYR 324 H -0.14 0.76 0.46 -0.55 8.29 8.83 1pguA1 TYR 324 HA -0.46 0.13 0.94 -0.75 4.56 4.42 1pguA1 TYR 324 HB2 -0.89 -0.02 -0.08 -0.04 3.06 2.03 1pguA1 TYR 324 HB3 -2.16 -0.01 -0.03 -0.04 2.98 0.74 1pguA1 TYR 324 HD2 -1.15 0.10 -0.24 -0.04 7.15 5.82 1pguA1 TYR 324 HE2 -0.28 -0.01 -0.15 -0.04 6.85 6.37 1pguA1 GLU 325 H -0.07 0.34 0.12 -0.55 8.60 8.45 1pguA1 GLU 325 HA 0.11 0.23 0.68 -0.75 4.29 4.56 1pguA1 GLU 325 HB2 0.09 0.02 -0.22 -0.04 2.09 1.94 1pguA1 GLU 325 HB3 0.21 -0.02 0.01 -0.04 1.99 2.15 1pguA1 GLU 325 HG2 0.14 0.11 -0.19 -0.04 2.34 2.37 1pguA1 GLU 325 HG3 0.10 -0.02 -0.16 -0.04 2.34 2.23 1pguA1 LEU 326 H 0.24 0.53 0.15 -0.55 8.37 8.75 1pguA1 LEU 326 HA 0.34 -0.03 0.34 -0.75 4.35 4.25 1pguA1 LEU 326 HB2 0.17 0.09 0.17 -0.04 1.64 2.03 1pguA1 LEU 326 HB3 0.11 0.00 -0.00 -0.04 1.64 1.71 1pguA1 LEU 326 HG 0.06 -0.00 -0.05 -0.04 1.64 1.61 1pguA1 LEU 326 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1pguA1 LEU 326 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.71 1pguA1 GLY 327 H 0.08 0.11 0.11 -0.55 8.43 8.18 1pguA1 GLY 327 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 1pguA1 GLY 327 HA3 0.09 0.14 0.61 -0.51 4.01 4.33 1pguA1 HIS 328 H 0.38 0.45 -0.18 -0.55 8.41 8.52 1pguA1 HIS 328 HA 0.12 0.08 0.87 -0.75 4.63 4.95 1pguA1 HIS 328 HB2 0.11 0.01 -0.12 -0.04 3.26 3.22 1pguA1 HIS 328 HB3 0.19 0.17 0.17 -0.04 3.20 3.69 1pguA1 HIS 328 HD2 0.10 -0.06 0.06 -0.04 6.97 7.03 1pguA1 HIS 328 HE1 0.01 0.05 -0.10 -0.04 7.75 7.66 1pguA1 ASP 329 H 0.22 0.17 0.05 -0.55 8.40 8.29 1pguA1 ASP 329 HA 0.24 0.09 0.36 -0.75 4.63 4.57 1pguA1 ASP 329 HB2 0.09 -0.00 0.08 -0.04 2.71 2.83 1pguA1 ASP 329 HB3 0.04 0.02 0.19 -0.04 2.70 2.91 1pguA1 GLU 330 H -0.44 0.12 -0.59 -0.55 8.60 7.13 1pguA1 GLU 330 HA 0.06 0.17 1.01 -0.75 4.29 4.78 1pguA1 GLU 330 HB2 -0.20 -0.00 -0.05 -0.04 2.09 1.80 1pguA1 GLU 330 HB3 -0.04 0.08 0.02 -0.04 1.99 2.00 1pguA1 GLU 330 HG2 0.05 0.06 -0.12 -0.04 2.34 2.29 1pguA1 GLU 330 HG3 0.06 -0.18 -0.36 -0.04 2.34 1.82 1pguA1 VAL 331 H -0.07 0.09 0.13 -0.55 8.24 7.84 1pguA1 VAL 331 HA -0.67 0.07 0.51 -0.75 4.13 3.29 1pguA1 VAL 331 HB -0.31 -0.03 0.07 -0.04 2.12 1.81 1pguA1 VAL 331 HG13 -0.12 -0.01 -0.02 -0.04 0.97 0.77 1pguA1 VAL 331 HG23 -0.65 -0.01 -0.09 -0.04 0.95 0.17 1pguA1 LEU 332 H -0.36 0.52 0.38 -0.55 8.37 8.36 1pguA1 LEU 332 HA -0.03 0.05 0.48 -0.75 4.35 4.09 1pguA1 LEU 332 HB2 -0.08 0.01 0.07 -0.04 1.64 1.60 1pguA1 LEU 332 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.49 1pguA1 LEU 332 HG -0.03 -0.03 -0.06 -0.04 1.64 1.49 1pguA1 LEU 332 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 1pguA1 LEU 332 HD23 0.24 0.00 -0.05 -0.04 0.89 1.04 1pguA1 LYS 333 H -0.18 0.29 0.20 -0.55 8.42 8.18 1pguA1 LYS 333 HA -0.12 0.11 0.40 -0.75 4.32 3.96 1pguA1 LYS 333 HB2 -0.17 0.02 0.14 -0.04 1.87 1.83 1pguA1 LYS 333 HB3 -0.17 0.14 -0.17 -0.04 1.79 1.55 1pguA1 LYS 333 HG2 -0.43 -0.12 -0.15 -0.04 1.46 0.72 1pguA1 LYS 333 HG3 -0.47 0.03 -0.41 -0.04 1.46 0.57 1pguA1 LYS 333 HD2 -0.33 0.06 -0.09 -0.04 1.69 1.29 1pguA1 LYS 333 HD3 -0.31 -0.02 -0.10 -0.04 1.68 1.22 1pguA1 LYS 333 HE2 -1.31 -0.07 -0.10 -0.04 2.99 1.46 1pguA1 LYS 333 HE3 -1.13 0.03 -0.13 -0.04 2.99 1.72 1pguA1 THR 334 H -0.10 0.30 0.21 -0.55 8.28 8.14 1pguA1 THR 334 HA 0.02 0.30 1.04 -0.75 4.39 5.00 1pguA1 THR 334 HB -0.08 -0.05 -0.14 -0.04 4.32 4.01 1pguA1 THR 334 HG23 -0.08 -0.00 -0.04 -0.04 1.22 1.06 1pguA1 ILE 335 H 0.06 0.53 0.26 -0.55 8.25 8.56 1pguA1 ILE 335 HA -0.02 0.17 0.95 -0.75 4.18 4.53 1pguA1 ILE 335 HB 0.16 -0.07 0.17 -0.04 1.89 2.11 1pguA1 ILE 335 HG12 -0.05 0.07 -0.06 -0.04 1.49 1.41 1pguA1 ILE 335 HG13 -0.06 -0.11 -0.34 -0.04 1.21 0.65 1pguA1 ILE 335 HG23 0.05 0.03 -0.15 -0.04 0.93 0.82 1pguA1 ILE 335 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 1pguA1 SER 336 H -0.07 0.20 0.08 -0.55 8.46 8.12 1pguA1 SER 336 HA -0.10 0.19 0.85 -0.75 4.49 4.69 1pguA1 SER 336 HB2 -0.21 0.04 -0.08 -0.04 3.95 3.66 1pguA1 SER 336 HB3 -0.20 0.03 -0.03 -0.04 3.93 3.68 1pguA1 GLY 337 H -0.18 0.29 0.06 -0.55 8.43 8.05 1pguA1 GLY 337 HA2 -0.41 0.00 0.17 -0.51 4.01 3.26 1pguA1 GLY 337 HA3 -0.01 0.19 0.40 -0.51 4.01 4.08 1pguA1 HIS 338 H 0.06 0.16 0.05 -0.55 8.41 8.14 1pguA1 HIS 338 HA -0.06 0.10 0.57 -0.75 4.63 4.48 1pguA1 HIS 338 HB2 0.01 0.16 0.01 -0.04 3.26 3.40 1pguA1 HIS 338 HB3 -0.07 -0.07 0.09 -0.04 3.20 3.10 1pguA1 HIS 338 HD2 0.28 0.07 -0.10 -0.04 6.97 7.18 1pguA1 HIS 338 HE1 -0.04 0.16 -0.32 -0.04 7.75 7.51 1pguA1 ASN 339 H 0.01 0.01 0.16 -0.55 8.53 8.16 1pguA1 ASN 339 HA 0.00 0.21 0.48 -0.75 4.76 4.69 1pguA1 ASN 339 HB2 0.00 -0.05 0.03 -0.04 2.88 2.81 1pguA1 ASN 339 HB3 -0.03 0.17 -0.22 -0.04 2.79 2.67 1pguA1 ASN 339 HD21 -0.04 -0.04 -0.16 -0.04 7.03 6.75 1pguA1 ASN 339 HD22 -0.05 0.34 -0.14 -0.04 7.74 7.86 1pguA1 LYS 340 H -0.07 0.13 0.15 -0.55 8.42 8.08 1pguA1 LYS 340 HA -0.26 0.18 0.75 -0.75 4.32 4.24 1pguA1 LYS 340 HB2 -0.32 -0.10 0.05 -0.04 1.87 1.45 1pguA1 LYS 340 HB3 -1.14 -0.04 0.06 -0.04 1.79 0.63 1pguA1 LYS 340 HG2 -0.11 0.01 -0.32 -0.04 1.46 1.01 1pguA1 LYS 340 HG3 -0.14 -0.03 -0.05 -0.04 1.46 1.19 1pguA1 LYS 340 HD2 0.00 -0.06 0.06 -0.04 1.69 1.65 1pguA1 LYS 340 HD3 -0.06 0.17 0.18 -0.04 1.68 1.93 1pguA1 LYS 340 HE2 0.01 0.07 -0.00 -0.04 2.99 3.02 1pguA1 LYS 340 HE3 0.07 -0.03 0.01 -0.04 2.99 2.99 1pguA1 GLY 341 H -0.43 0.13 0.13 -0.55 8.43 7.72 1pguA1 GLY 341 HA2 -0.08 0.04 0.35 -0.51 4.01 3.81 1pguA1 GLY 341 HA3 0.08 0.07 0.38 -0.51 4.01 4.03 1pguA1 ILE 342 H -0.15 0.31 0.25 -0.55 8.25 8.12 1pguA1 ILE 342 HA -0.30 0.08 0.81 -0.75 4.18 4.02 1pguA1 ILE 342 HB -0.19 -0.08 0.09 -0.04 1.89 1.67 1pguA1 ILE 342 HG12 -0.71 -0.00 -0.14 -0.04 1.49 0.60 1pguA1 ILE 342 HG13 -0.23 -0.06 -0.02 -0.04 1.21 0.86 1pguA1 ILE 342 HG23 -0.19 0.00 -0.08 -0.04 0.93 0.62 1pguA1 ILE 342 HD13 -0.07 0.05 -0.26 -0.04 0.88 0.55 1pguA1 THR 343 H -0.16 0.60 0.47 -0.55 8.28 8.64 1pguA1 THR 343 HA -0.10 0.21 0.94 -0.75 4.39 4.68 1pguA1 THR 343 HB -0.17 0.14 0.03 -0.04 4.32 4.27 1pguA1 THR 343 HG23 -0.09 -0.03 -0.21 -0.04 1.22 0.85 1pguA1 ALA 344 H -0.10 0.30 0.26 -0.55 8.40 8.32 1pguA1 ALA 344 HA -0.03 0.26 0.80 -0.75 4.34 4.61 1pguA1 ALA 344 HB3 -0.04 -0.00 -0.27 -0.04 1.41 1.05 1pguA1 LEU 345 H 0.01 0.30 0.16 -0.55 8.37 8.30 1pguA1 LEU 345 HA 0.03 0.24 0.93 -0.75 4.35 4.79 1pguA1 LEU 345 HB2 -0.03 -0.03 -0.41 -0.04 1.64 1.13 1pguA1 LEU 345 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.46 1pguA1 LEU 345 HG -0.02 -0.05 -0.29 -0.04 1.64 1.24 1pguA1 LEU 345 HD13 0.03 0.01 -0.21 -0.04 0.93 0.73 1pguA1 LEU 345 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1pguA1 THR 346 H 0.06 0.68 0.38 -0.55 8.28 8.86 1pguA1 THR 346 HA 0.08 0.17 0.82 -0.75 4.39 4.70 1pguA1 THR 346 HB 0.06 -0.07 -0.17 -0.04 4.32 4.09 1pguA1 THR 346 HG23 0.07 -0.08 -0.15 -0.04 1.22 1.02 1pguA1 VAL 347 H 0.09 0.28 0.13 -0.55 8.24 8.19 1pguA1 VAL 347 HA 0.07 0.02 0.60 -0.75 4.13 4.06 1pguA1 VAL 347 HB 0.09 -0.03 -0.24 -0.04 2.12 1.90 1pguA1 VAL 347 HG13 0.10 0.02 -0.23 -0.04 0.97 0.82 1pguA1 VAL 347 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.83 1pguA1 ASN 348 H 0.07 0.03 -0.14 -0.55 8.53 7.94 1pguA1 ASN 348 HA 0.06 -0.06 0.34 -0.75 4.76 4.35 1pguA1 ASN 348 HB2 0.08 0.15 -0.08 -0.04 2.88 2.98 1pguA1 ASN 348 HB3 0.06 -0.00 0.16 -0.04 2.79 2.97 1pguA1 ASN 348 HD21 0.09 0.45 0.16 -0.04 7.03 7.69 1pguA1 ASN 348 HD22 0.09 -0.01 -0.08 -0.04 7.74 7.71 1pguA1 PRO 349 HA 0.07 -0.01 0.30 -0.51 4.44 4.29 1pguA1 PRO 349 HB2 0.08 -0.01 -0.08 -0.04 2.28 2.23 1pguA1 PRO 349 HB3 0.06 0.05 0.04 -0.04 2.02 2.13 1pguA1 PRO 349 HG2 0.08 0.01 -0.15 -0.04 2.03 1.92 1pguA1 PRO 349 HG3 0.07 0.02 -0.01 -0.04 2.03 2.07 1pguA1 PRO 349 HD2 0.08 0.22 0.35 -0.04 3.68 4.29 1pguA1 PRO 349 HD3 0.06 0.06 0.13 -0.04 3.65 3.86 1pguA1 LEU 350 H 0.10 0.14 0.06 -0.55 8.37 8.13 1pguA1 LEU 350 HA 0.10 0.29 0.51 -0.75 4.35 4.50 1pguA1 LEU 350 HB2 0.06 -0.04 0.10 -0.04 1.64 1.72 1pguA1 LEU 350 HB3 0.18 -0.06 0.14 -0.04 1.64 1.86 1pguA1 LEU 350 HG 0.24 -0.01 -0.28 -0.04 1.64 1.54 1pguA1 LEU 350 HD13 -0.00 0.09 0.01 -0.04 0.93 0.99 1pguA1 LEU 350 HD23 -0.32 0.00 -0.07 -0.04 0.89 0.47 1pguA1 ILE 351 H 0.11 0.41 0.15 -0.55 8.25 8.37 1pguA1 ILE 351 HA 0.10 0.11 0.87 -0.75 4.18 4.51 1pguA1 ILE 351 HB -0.01 -0.06 -0.10 -0.04 1.89 1.69 1pguA1 ILE 351 HG12 -0.07 0.02 -0.21 -0.04 1.49 1.18 1pguA1 ILE 351 HG13 0.03 -0.01 -0.73 -0.04 1.21 0.45 1pguA1 ILE 351 HG23 -0.26 0.03 -0.14 -0.04 0.93 0.52 1pguA1 ILE 351 HD13 -0.11 -0.00 -0.21 -0.04 0.88 0.51 1pguA1 SER 352 H 0.12 0.29 0.20 -0.55 8.46 8.51 1pguA1 SER 352 HA 0.07 0.26 0.93 -0.75 4.49 5.00 1pguA1 SER 352 HB2 0.08 0.05 0.00 -0.04 3.95 4.04 1pguA1 SER 352 HB3 0.25 0.01 -0.10 -0.04 3.93 4.04 1pguA1 GLY 353 H -0.05 0.56 0.32 -0.55 8.43 8.72 1pguA1 GLY 353 HA2 0.10 0.42 1.04 -0.51 4.01 5.07 1pguA1 GLY 353 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.71 1pguA1 SER 354 H -0.01 0.57 0.23 -0.55 8.46 8.71 1pguA1 SER 354 HA -0.22 0.16 1.17 -0.75 4.49 4.85 1pguA1 SER 354 HB2 -0.31 -0.14 0.01 -0.04 3.95 3.47 1pguA1 SER 354 HB3 -0.35 0.17 -0.14 -0.04 3.93 3.57 1pguA1 TYR 355 H -0.36 0.56 0.15 -0.55 8.29 8.08 1pguA1 TYR 355 HA -0.19 -0.03 0.51 -0.75 4.56 4.10 1pguA1 TYR 355 HB2 -0.13 -0.01 0.20 -0.04 3.06 3.07 1pguA1 TYR 355 HB3 -0.19 0.09 0.09 -0.04 2.98 2.93 1pguA1 TYR 355 HD2 -0.05 0.05 -0.15 -0.04 7.15 6.95 1pguA1 TYR 355 HE2 -0.01 0.06 0.08 -0.04 6.85 6.94 1pguA1 ASP 356 H -0.11 0.06 -0.48 -0.55 8.40 7.32 1pguA1 ASP 356 HA 0.12 0.21 0.61 -0.75 4.63 4.81 1pguA1 ASP 356 HB2 0.03 0.10 0.02 -0.04 2.71 2.82 1pguA1 ASP 356 HB3 0.02 0.03 -0.00 -0.04 2.70 2.70 1pguA1 GLY 357 H -0.01 0.37 -0.43 -0.55 8.43 7.82 1pguA1 GLY 357 HA2 0.01 0.11 0.07 -0.51 4.01 3.69 1pguA1 GLY 357 HA3 0.10 0.03 0.26 -0.51 4.01 3.88 1pguA1 ARG 358 H 0.03 -0.12 -0.32 -0.55 8.46 7.51 1pguA1 ARG 358 HA 0.05 0.29 0.54 -0.75 4.34 4.47 1pguA1 ARG 358 HB2 0.01 0.01 0.01 -0.04 1.90 1.88 1pguA1 ARG 358 HB3 0.09 -0.21 0.03 -0.04 1.80 1.67 1pguA1 ARG 358 HG2 -0.17 -0.05 -0.26 -0.04 1.67 1.15 1pguA1 ARG 358 HG3 -0.07 0.33 0.06 -0.04 1.67 1.94 1pguA1 ARG 358 HD2 -0.12 -0.18 -0.13 -0.04 3.22 2.75 1pguA1 ARG 358 HD3 -0.20 0.11 -0.14 -0.04 3.22 2.95 1pguA1 ILE 359 H 0.06 0.64 0.24 -0.55 8.25 8.64 1pguA1 ILE 359 HA 0.11 0.31 0.95 -0.75 4.18 4.79 1pguA1 ILE 359 HB 0.05 -0.05 0.05 -0.04 1.89 1.90 1pguA1 ILE 359 HG12 0.04 -0.02 -0.15 -0.04 1.49 1.32 1pguA1 ILE 359 HG13 0.12 0.14 -0.44 -0.04 1.21 0.98 1pguA1 ILE 359 HG23 -0.21 0.01 -0.08 -0.04 0.93 0.61 1pguA1 ILE 359 HD13 0.20 -0.04 -0.14 -0.04 0.88 0.85 1pguA1 GLU 361 HA -0.14 -0.06 0.33 -0.75 4.29 3.67 1pguA1 GLU 361 HB2 -0.04 0.06 0.17 -0.04 2.09 2.23 1pguA1 GLU 361 HB3 -0.03 -0.16 0.03 -0.04 1.99 1.79 1pguA1 GLU 361 HG2 -0.20 -0.04 -0.07 -0.04 2.34 1.99 1pguA1 GLU 361 HG3 -0.16 0.08 -0.17 -0.04 2.34 2.05 1pguA1 TRP 362 H 0.00 0.34 0.22 -0.55 7.97 7.99 1pguA1 TRP 362 HA -0.03 0.11 0.41 -0.75 4.62 4.35 1pguA1 TRP 362 HB2 -0.01 0.00 0.12 -0.04 3.23 3.30 1pguA1 TRP 362 HB3 -0.02 0.01 0.06 -0.04 3.23 3.24 1pguA1 TRP 362 HD1 -0.00 -0.02 -0.25 -0.04 7.22 6.91 1pguA1 TRP 362 HE1 0.07 -0.05 -0.11 -0.04 10.20 10.08 1pguA1 TRP 362 HE3 -0.04 -0.03 0.03 -0.04 7.59 7.50 1pguA1 TRP 362 HZ2 0.06 -0.05 -0.07 -0.04 7.44 7.35 1pguA1 TRP 362 HZ3 -0.05 0.06 0.00 -0.04 7.13 7.10 1pguA1 TRP 362 HH2 -0.05 0.12 0.01 -0.04 7.19 7.22 1pguA1 SER 363 H 0.11 0.11 -0.24 -0.55 8.46 7.90 1pguA1 SER 363 HA 0.09 0.09 0.41 -0.75 4.49 4.33 1pguA1 SER 363 HB2 0.05 0.03 0.03 -0.04 3.95 4.03 1pguA1 SER 363 HB3 0.08 -0.11 0.07 -0.04 3.93 3.93 1pguA1 SER 364 H 0.00 0.18 -0.22 -0.55 8.46 7.88 1pguA1 SER 364 HA 0.00 0.22 0.88 -0.75 4.49 4.84 1pguA1 SER 364 HB2 -0.01 0.01 0.08 -0.04 3.95 3.98 1pguA1 SER 364 HB3 0.01 -0.05 -0.08 -0.04 3.93 3.77 1pguA1 SER 365 H -0.04 0.15 -0.15 -0.55 8.46 7.86 1pguA1 SER 365 HA -0.21 0.03 0.25 -0.75 4.49 3.80 1pguA1 SER 365 HB2 -0.06 0.15 -0.06 -0.04 3.95 3.94 1pguA1 SER 365 HB3 -0.10 -0.06 0.21 -0.04 3.93 3.93 1pguA1 SER 366 H -0.18 0.32 -0.10 -0.55 8.46 7.95 1pguA1 SER 366 HA -0.22 0.20 0.67 -0.75 4.49 4.38 1pguA1 SER 366 HB2 -0.07 -0.02 0.05 -0.04 3.95 3.86 1pguA1 SER 366 HB3 -0.32 -0.01 0.01 -0.04 3.93 3.57 1pguA1 HIS 368 HA -0.04 -0.11 0.26 -0.75 4.63 3.99 1pguA1 HIS 368 HB2 -0.00 -0.02 0.10 -0.04 3.26 3.30 1pguA1 HIS 368 HB3 0.03 -0.18 -0.01 -0.04 3.20 2.99 1pguA1 HIS 368 HD2 -0.13 0.27 -0.33 -0.04 6.97 6.73 1pguA1 HIS 368 HE1 0.07 0.01 -0.11 -0.04 7.75 7.68 1pguA1 GLN 369 H 0.06 0.12 0.00 -0.55 8.47 8.10 1pguA1 GLN 369 HA 0.05 0.18 0.67 -0.75 4.36 4.51 1pguA1 GLN 369 HB2 -0.00 -0.06 0.07 -0.04 2.15 2.11 1pguA1 GLN 369 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 1pguA1 GLN 369 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 1pguA1 GLN 369 HG3 -0.04 0.03 -0.36 -0.04 2.39 1.99 1pguA1 GLN 369 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 1pguA1 GLN 369 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1pguA1 ASP 370 H 0.08 0.08 -0.08 -0.55 8.40 7.93 1pguA1 ASP 370 HA -0.00 0.12 0.57 -0.75 4.63 4.55 1pguA1 ASP 370 HB2 -0.09 -0.08 0.04 -0.04 2.71 2.53 1pguA1 ASP 370 HB3 -0.11 0.08 0.01 -0.04 2.70 2.64 1pguA1 HIS 371 H 0.09 0.08 -0.03 -0.55 8.41 8.01 1pguA1 HIS 371 HA 0.05 0.04 0.49 -0.75 4.63 4.46 1pguA1 HIS 371 HB2 0.04 0.34 0.10 -0.04 3.26 3.70 1pguA1 HIS 371 HB3 0.05 -0.09 0.04 -0.04 3.20 3.16 1pguA1 HIS 371 HD2 0.06 0.06 -0.11 -0.04 6.97 6.93 1pguA1 HIS 371 HE1 0.08 0.05 -0.35 -0.04 7.75 7.49 1pguA1 SER 372 H 0.18 0.01 0.09 -0.55 8.46 8.19 1pguA1 SER 372 HA 0.09 0.32 0.85 -0.75 4.49 5.00 1pguA1 SER 372 HB2 0.07 -0.00 0.15 -0.04 3.95 4.12 1pguA1 SER 372 HB3 0.07 0.06 -0.06 -0.04 3.93 3.96 1pguA1 ASN 373 H 0.14 0.09 -0.10 -0.55 8.53 8.10 1pguA1 ASN 373 HA 0.12 0.25 0.31 -0.75 4.76 4.69 1pguA1 ASN 373 HB2 0.16 0.04 -0.47 -0.04 2.88 2.57 1pguA1 ASN 373 HB3 0.22 -0.23 -0.28 -0.04 2.79 2.45 1pguA1 ASN 373 HD21 0.21 -0.01 0.02 -0.04 7.03 7.21 1pguA1 ASN 373 HD22 0.16 0.01 -0.10 -0.04 7.74 7.77 1pguA1 LEU 374 H 0.08 0.26 0.10 -0.55 8.37 8.26 1pguA1 LEU 374 HA -0.12 -0.05 0.36 -0.75 4.35 3.78 1pguA1 LEU 374 HB2 -0.35 0.10 0.21 -0.04 1.64 1.56 1pguA1 LEU 374 HB3 -1.05 -0.07 0.08 -0.04 1.64 0.56 1pguA1 LEU 374 HG -0.38 -0.05 -0.11 -0.04 1.64 1.07 1pguA1 LEU 374 HD13 -0.96 0.01 0.02 -0.04 0.93 -0.04 1pguA1 LEU 374 HD23 -1.04 0.01 -0.53 -0.04 0.89 -0.72 1pguA1 ILE 375 H -0.18 0.25 -0.02 -0.55 8.25 7.75 1pguA1 ILE 375 HA -0.24 0.12 0.77 -0.75 4.18 4.07 1pguA1 ILE 375 HB -0.12 -0.09 -0.06 -0.04 1.89 1.59 1pguA1 ILE 375 HG12 -0.07 0.10 -0.00 -0.04 1.49 1.47 1pguA1 ILE 375 HG13 -0.03 0.01 -0.12 -0.04 1.21 1.03 1pguA1 ILE 375 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 1pguA1 ILE 375 HD13 -0.16 0.07 -0.13 -0.04 0.88 0.63 1pguA1 VAL 376 H -0.19 0.51 0.35 -0.55 8.24 8.37 1pguA1 VAL 376 HA -0.21 0.16 0.49 -0.75 4.13 3.81 1pguA1 VAL 376 HB -0.08 -0.06 -0.15 -0.04 2.12 1.79 1pguA1 VAL 376 HG13 -0.01 -0.00 -0.30 -0.04 0.97 0.62 1pguA1 VAL 376 HG23 -0.11 0.06 -0.19 -0.04 0.95 0.66 1pguA1 SER 377 H -0.07 0.25 0.13 -0.55 8.46 8.22 1pguA1 SER 377 HA -0.01 0.16 0.48 -0.75 4.49 4.37 1pguA1 SER 377 HB2 0.03 -0.00 0.03 -0.04 3.95 3.96 1pguA1 SER 377 HB3 0.01 0.28 -0.14 -0.04 3.93 4.03 1pguA1 LEU 378 H 0.03 0.34 0.18 -0.55 8.37 8.38 1pguA1 LEU 378 HA 0.06 0.28 0.89 -0.75 4.35 4.82 1pguA1 LEU 378 HB2 0.03 -0.05 -0.21 -0.04 1.64 1.37 1pguA1 LEU 378 HB3 0.06 0.01 -0.26 -0.04 1.64 1.40 1pguA1 LEU 378 HG -0.01 -0.00 -0.26 -0.04 1.64 1.32 1pguA1 LEU 378 HD13 0.06 0.03 -0.18 -0.04 0.93 0.79 1pguA1 LEU 378 HD23 -0.00 0.01 -0.53 -0.04 0.89 0.32 1pguA1 ASP 379 H 0.09 0.56 0.28 -0.55 8.40 8.77 1pguA1 ASP 379 HA 0.10 0.19 0.92 -0.75 4.63 5.09 1pguA1 ASP 379 HB2 0.01 0.04 -0.09 -0.04 2.71 2.64 1pguA1 ASP 379 HB3 -0.11 -0.02 0.15 -0.04 2.70 2.67 1pguA1 ASN 380 H 0.16 0.25 0.10 -0.55 8.53 8.49 1pguA1 ASN 380 HA 0.30 0.34 1.05 -0.75 4.76 5.69 1pguA1 ASN 380 HB2 0.14 0.06 0.14 -0.04 2.88 3.19 1pguA1 ASN 380 HB3 0.14 -0.09 -0.10 -0.04 2.79 2.70 1pguA1 ASN 380 HD21 0.09 0.48 -0.25 -0.04 7.03 7.30 1pguA1 ASN 380 HD22 0.09 0.04 -0.27 -0.04 7.74 7.56 1pguA1 SER 381 H 0.29 -0.01 -0.11 -0.55 8.46 8.09 1pguA1 SER 381 HA 0.10 0.16 0.46 -0.75 4.49 4.45 1pguA1 SER 381 HB2 0.11 0.14 0.09 -0.04 3.95 4.24 1pguA1 SER 381 HB3 0.16 0.07 0.17 -0.04 3.93 4.28 1pguA1 LYS 382 H 0.00 0.03 -0.30 -0.55 8.42 7.60 1pguA1 LYS 382 HA -0.25 0.10 0.69 -0.75 4.32 4.11 1pguA1 LYS 382 HB2 -1.74 -0.10 -0.07 -0.04 1.87 -0.09 1pguA1 LYS 382 HB3 -1.24 0.01 -0.13 -0.04 1.79 0.40 1pguA1 LYS 382 HG2 -0.37 0.14 -0.16 -0.04 1.46 1.03 1pguA1 LYS 382 HG3 -0.39 -0.02 0.00 -0.04 1.46 1.01 1pguA1 LYS 382 HD2 -0.81 -0.08 -0.08 -0.04 1.69 0.68 1pguA1 LYS 382 HD3 -0.66 0.02 -0.11 -0.04 1.68 0.88 1pguA1 LYS 382 HE2 -0.19 0.05 -0.06 -0.04 2.99 2.76 1pguA1 LYS 382 HE3 -0.20 -0.02 -0.04 -0.04 2.99 2.68 1pguA1 ALA 383 H -0.12 0.08 0.12 -0.55 8.40 7.94 1pguA1 ALA 383 HA -0.02 0.06 0.38 -0.75 4.34 4.00 1pguA1 ALA 383 HB3 -0.04 0.00 0.09 -0.04 1.41 1.43 1pguA1 GLN 384 H 0.02 0.14 0.20 -0.55 8.47 8.28 1pguA1 GLN 384 HA 0.05 -0.01 0.33 -0.75 4.36 3.99 1pguA1 GLN 384 HB2 -0.00 0.16 -0.10 -0.04 2.15 2.17 1pguA1 GLN 384 HB3 0.03 -0.02 0.20 -0.04 2.02 2.19 1pguA1 GLN 384 HG2 0.02 0.01 0.04 -0.04 2.40 2.43 1pguA1 GLN 384 HG3 0.01 -0.04 -0.16 -0.04 2.39 2.15 1pguA1 GLN 384 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 1pguA1 GLN 384 HE22 0.03 0.00 0.00 -0.04 7.69 7.68 1pguA1 GLU 385 H 0.06 0.50 -0.12 -0.55 8.60 8.50 1pguA1 GLU 385 HA 0.10 0.08 0.61 -0.75 4.29 4.33 1pguA1 GLU 385 HB2 -0.13 -0.03 -0.29 -0.04 2.09 1.61 1pguA1 GLU 385 HB3 0.14 -0.09 -0.06 -0.04 1.99 1.94 1pguA1 GLU 385 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1pguA1 GLU 385 HG3 -0.03 0.16 -0.57 -0.04 2.34 1.86 1pguA1 TYR 386 H -0.05 0.17 0.19 -0.55 8.29 8.04 1pguA1 TYR 386 HA 0.26 0.37 0.96 -0.75 4.56 5.39 1pguA1 TYR 386 HB2 0.06 0.01 -0.05 -0.04 3.06 3.04 1pguA1 TYR 386 HB3 0.08 0.06 -0.24 -0.04 2.98 2.84 1pguA1 TYR 386 HD2 0.01 0.03 -0.30 -0.04 7.15 6.85 1pguA1 TYR 386 HE2 -0.11 0.04 -0.13 -0.04 6.85 6.61 1pguA1 SER 387 H 0.04 0.65 0.38 -0.55 8.46 8.98 1pguA1 SER 387 HA -0.19 0.30 1.09 -0.75 4.49 4.93 1pguA1 SER 387 HB2 -1.04 0.01 -0.10 -0.04 3.95 2.78 1pguA1 SER 387 HB3 -0.47 -0.16 0.10 -0.04 3.93 3.36 1pguA1 SER 388 H 0.04 0.71 0.34 -0.55 8.46 9.01 1pguA1 SER 388 HA 0.07 0.34 1.08 -0.75 4.49 5.22 1pguA1 SER 388 HB2 0.10 0.07 -0.01 -0.04 3.95 4.06 1pguA1 SER 388 HB3 0.28 -0.01 -0.14 -0.04 3.93 4.01 1pguA1 ILE 389 H -0.02 0.48 0.29 -0.55 8.25 8.45 1pguA1 ILE 389 HA 0.11 0.27 1.06 -0.75 4.18 4.86 1pguA1 ILE 389 HB -0.01 -0.05 -0.01 -0.04 1.89 1.78 1pguA1 ILE 389 HG12 0.24 0.03 -0.11 -0.04 1.49 1.61 1pguA1 ILE 389 HG13 0.07 -0.05 -0.47 -0.04 1.21 0.72 1pguA1 ILE 389 HG23 -0.12 0.01 -0.18 -0.04 0.93 0.60 1pguA1 ILE 389 HD13 0.11 -0.01 -0.24 -0.04 0.88 0.69 1pguA1 SER 390 H 0.02 0.51 0.32 -0.55 8.46 8.76 1pguA1 SER 390 HA -0.16 0.27 1.12 -0.75 4.49 4.97 1pguA1 SER 390 HB2 -0.76 0.09 -0.14 -0.04 3.95 3.10 1pguA1 SER 390 HB3 -0.20 -0.01 0.01 -0.04 3.93 3.69 1pguA1 TRP 391 H 0.11 0.67 0.10 -0.55 7.97 8.30 1pguA1 TRP 391 HA -0.06 0.16 0.55 -0.75 4.62 4.52 1pguA1 TRP 391 HB2 -0.01 -0.05 0.06 -0.04 3.23 3.18 1pguA1 TRP 391 HB3 -0.01 0.00 0.11 -0.04 3.23 3.29 1pguA1 TRP 391 HD1 -0.09 0.01 -0.09 -0.04 7.22 7.01 1pguA1 TRP 391 HE1 -0.05 0.21 0.12 -0.04 10.20 10.45 1pguA1 TRP 391 HE3 -0.01 -0.05 0.06 -0.04 7.59 7.55 1pguA1 TRP 391 HZ2 -0.03 0.08 0.06 -0.04 7.44 7.52 1pguA1 TRP 391 HZ3 -0.05 -0.02 0.05 -0.04 7.13 7.07 1pguA1 TRP 391 HH2 -0.04 0.00 0.04 -0.04 7.19 7.15 1pguA1 ASP 392 H 0.17 0.04 -0.52 -0.55 8.40 7.53 1pguA1 ASP 392 HA 0.13 0.20 0.55 -0.75 4.63 4.76 1pguA1 ASP 392 HB2 0.13 0.10 0.09 -0.04 2.71 2.98 1pguA1 ASP 392 HB3 0.16 -0.05 -0.07 -0.04 2.70 2.70 1pguA1 ASP 393 H 0.14 0.20 -0.65 -0.55 8.40 7.54 1pguA1 ASP 393 HA 0.13 0.05 0.27 -0.75 4.63 4.32 1pguA1 ASP 393 HB2 0.09 0.27 0.07 -0.04 2.71 3.10 1pguA1 ASP 393 HB3 0.14 0.00 0.19 -0.04 2.70 2.99 1pguA1 THR 394 H 0.24 0.10 -0.03 -0.55 8.28 8.05 1pguA1 THR 394 HA 0.26 0.32 1.12 -0.75 4.39 5.34 1pguA1 THR 394 HB 0.12 0.02 0.02 -0.04 4.32 4.44 1pguA1 THR 394 HG23 0.10 0.05 -0.30 -0.04 1.22 1.02 1pguA1 LEU 395 H 0.20 0.59 0.33 -0.55 8.37 8.95 1pguA1 LEU 395 HA 0.27 0.29 1.02 -0.75 4.35 5.17 1pguA1 LEU 395 HB2 0.44 -0.04 -0.06 -0.04 1.64 1.94 1pguA1 LEU 395 HB3 0.15 -0.07 0.10 -0.04 1.64 1.78 1pguA1 LEU 395 HG 0.10 0.09 -0.13 -0.04 1.64 1.66 1pguA1 LEU 395 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.70 1pguA1 LEU 395 HD23 -0.02 0.05 -0.45 -0.04 0.89 0.43 1pguA1 LYS 396 H 0.19 0.69 0.28 -0.55 8.42 9.02 1pguA1 LYS 396 HA -0.01 0.34 0.89 -0.75 4.32 4.79 1pguA1 LYS 396 HB2 0.02 -0.04 -0.13 -0.04 1.87 1.68 1pguA1 LYS 396 HB3 -0.11 -0.12 -0.36 -0.04 1.79 1.16 1pguA1 LYS 396 HG2 -0.11 0.01 -0.56 -0.04 1.46 0.76 1pguA1 LYS 396 HG3 -0.04 -0.06 -0.50 -0.04 1.46 0.82 1pguA1 LYS 396 HD2 -1.21 -0.04 -0.27 -0.04 1.69 0.12 1pguA1 LYS 396 HD3 -0.31 0.08 -0.41 -0.04 1.68 0.99 1pguA1 LYS 396 HE2 -0.55 -0.08 -0.26 -0.04 2.99 2.05 1pguA1 LYS 396 HE3 -0.41 0.12 -0.61 -0.04 2.99 2.04 1pguA1 VAL 397 H -0.09 0.68 0.17 -0.55 8.24 8.45 1pguA1 VAL 397 HA -0.19 0.24 0.98 -0.75 4.13 4.41 1pguA1 VAL 397 HB -0.04 0.04 0.09 -0.04 2.12 2.17 1pguA1 VAL 397 HG13 0.08 0.01 -0.10 -0.04 0.97 0.93 1pguA1 VAL 397 HG23 -0.08 0.02 -0.27 -0.04 0.95 0.58 1pguA1 ASN 398 H -0.70 0.60 0.24 -0.55 8.53 8.12 1pguA1 ASN 398 HA -0.80 0.03 0.34 -0.75 4.76 3.57 1pguA1 ASN 398 HB2 -0.12 0.16 0.04 -0.04 2.88 2.92 1pguA1 ASN 398 HB3 -0.11 0.02 0.20 -0.04 2.79 2.87 1pguA1 ASN 398 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 1pguA1 ASN 398 HD22 -0.04 0.03 -0.06 -0.04 7.74 7.63 1pguA1 GLY 399 H -0.32 0.03 -0.36 -0.55 8.43 7.24 1pguA1 GLY 399 HA2 -0.13 -0.06 0.14 -0.51 4.01 3.46 1pguA1 GLY 399 HA3 -0.07 0.11 0.28 -0.51 4.01 3.82 1pguA1 ILE 400 H -0.11 0.29 -0.44 -0.55 8.25 7.44 1pguA1 ILE 400 HA -0.06 0.16 0.92 -0.75 4.18 4.45 1pguA1 ILE 400 HB -0.05 0.05 0.07 -0.04 1.89 1.92 1pguA1 ILE 400 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.32 1pguA1 ILE 400 HG13 -0.05 0.11 -0.30 -0.04 1.21 0.93 1pguA1 ILE 400 HG23 -0.03 0.04 -0.07 -0.04 0.93 0.83 1pguA1 ILE 400 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 1pguA1 THR 401 H -0.04 0.15 0.08 -0.55 8.28 7.92 1pguA1 THR 401 HA -0.01 0.07 0.40 -0.75 4.39 4.10 1pguA1 THR 401 HB -0.02 0.00 0.08 -0.04 4.32 4.34 1pguA1 THR 401 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.03 1pguA1 LYS 402 H 0.02 0.67 0.50 -0.55 8.42 9.06 1pguA1 LYS 402 HA -0.00 0.16 0.84 -0.75 4.32 4.57 1pguA1 LYS 402 HB2 -0.00 -0.05 -0.18 -0.04 1.87 1.60 1pguA1 LYS 402 HB3 -0.00 0.22 -0.15 -0.04 1.79 1.81 1pguA1 LYS 402 HG2 -0.03 0.14 -0.24 -0.04 1.46 1.29 1pguA1 LYS 402 HG3 -0.02 -0.05 -0.22 -0.04 1.46 1.13 1pguA1 LYS 402 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1pguA1 LYS 402 HD3 -0.01 0.15 -0.02 -0.04 1.68 1.75 1pguA1 LYS 402 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.86 1pguA1 LYS 402 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1pguA1 HIS 403 H 0.03 0.17 0.29 -0.55 8.41 8.36 1pguA1 HIS 403 HA -0.12 0.12 0.56 -0.75 4.63 4.44 1pguA1 HIS 403 HB2 -0.17 0.26 -0.04 -0.04 3.26 3.28 1pguA1 HIS 403 HB3 -0.23 -0.15 -0.00 -0.04 3.20 2.78 1pguA1 HIS 403 HD2 -0.18 0.05 0.10 -0.04 6.97 6.89 1pguA1 HIS 403 HE1 -0.67 -0.14 -0.15 -0.04 7.75 6.75 1pguA1 GLU 404 H -0.71 0.24 0.11 -0.55 8.60 7.69 1pguA1 GLU 404 HA -0.13 0.31 1.03 -0.75 4.29 4.75 1pguA1 GLU 404 HB2 -0.20 -0.05 0.11 -0.04 2.09 1.91 1pguA1 GLU 404 HB3 -0.09 0.11 0.04 -0.04 1.99 2.01 1pguA1 GLU 404 HG2 -0.05 0.07 -0.08 -0.04 2.34 2.23 1pguA1 GLU 404 HG3 -0.11 -0.12 -0.24 -0.04 2.34 1.83 1pguA1 PHE 405 H 0.20 0.53 0.08 -0.55 8.34 8.60 1pguA1 PHE 405 HA -0.01 0.02 0.55 -0.75 4.62 4.42 1pguA1 PHE 405 HB2 0.03 0.01 -0.02 -0.04 3.15 3.12 1pguA1 PHE 405 HB3 0.06 0.11 -0.01 -0.04 3.06 3.18 1pguA1 PHE 405 HD2 0.11 0.02 -0.32 -0.04 7.28 7.05 1pguA1 PHE 405 HE2 0.11 -0.02 -0.33 -0.04 7.38 7.10 1pguA1 PHE 405 HZ 0.08 -0.01 -0.21 -0.04 7.32 7.14 1pguA1 GLY 406 H 0.12 0.10 0.16 -0.55 8.43 8.27 1pguA1 GLY 406 HA2 0.03 0.16 0.51 -0.51 4.01 4.20 1pguA1 GLY 406 HA3 0.04 -0.01 0.31 -0.51 4.01 3.84 1pguA1 SER 407 H 0.17 0.12 -0.15 -0.55 8.46 8.05 1pguA1 SER 407 HA 0.02 0.20 0.71 -0.75 4.49 4.67 1pguA1 SER 407 HB2 0.03 0.11 -0.15 -0.04 3.95 3.90 1pguA1 SER 407 HB3 0.07 -0.06 -0.01 -0.04 3.93 3.89 1pguA1 GLN 408 H -0.04 0.16 0.07 -0.55 8.47 8.12 1pguA1 GLN 408 HA -0.06 0.14 0.35 -0.75 4.36 4.03 1pguA1 GLN 408 HB2 -0.13 0.02 0.11 -0.04 2.15 2.12 1pguA1 GLN 408 HB3 -0.20 -0.06 0.08 -0.04 2.02 1.79 1pguA1 GLN 408 HG2 -0.23 0.18 -0.12 -0.04 2.40 2.19 1pguA1 GLN 408 HG3 -0.14 0.05 0.07 -0.04 2.39 2.33 1pguA1 GLN 408 HE21 -0.59 -0.03 0.04 -0.04 6.97 6.35 1pguA1 GLN 408 HE22 -0.22 0.15 0.09 -0.04 7.69 7.67 1pguA1 PRO 409 HA -0.14 0.06 0.52 -0.51 4.44 4.38 1pguA1 PRO 409 HB2 -0.22 0.04 -0.16 -0.04 2.28 1.89 1pguA1 PRO 409 HB3 -0.78 -0.03 -0.04 -0.04 2.02 1.13 1pguA1 PRO 409 HG2 -0.03 0.05 -0.03 -0.04 2.03 1.98 1pguA1 PRO 409 HG3 -0.61 -0.00 -0.01 -0.04 2.03 1.37 1pguA1 PRO 409 HD2 -0.11 0.06 0.22 -0.04 3.68 3.81 1pguA1 PRO 409 HD3 -0.46 0.13 0.14 -0.04 3.65 3.42 1pguA1 LYS 410 H -0.01 0.62 0.42 -0.55 8.42 8.90 1pguA1 LYS 410 HA 0.19 0.07 0.56 -0.75 4.32 4.38 1pguA1 LYS 410 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 1pguA1 LYS 410 HB3 0.08 0.02 -0.00 -0.04 1.79 1.85 1pguA1 LYS 410 HG2 -0.06 -0.03 -0.06 -0.04 1.46 1.27 1pguA1 LYS 410 HG3 -0.04 -0.07 -0.22 -0.04 1.46 1.09 1pguA1 LYS 410 HD2 -0.03 -0.09 -0.05 -0.04 1.69 1.48 1pguA1 LYS 410 HD3 -0.00 0.04 -0.09 -0.04 1.68 1.58 1pguA1 LYS 410 HE2 0.03 0.04 0.04 -0.04 2.99 3.06 1pguA1 LYS 410 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 1pguA1 VAL 411 H 0.04 0.24 0.24 -0.55 8.24 8.21 1pguA1 VAL 411 HA 0.06 0.24 0.66 -0.75 4.13 4.33 1pguA1 VAL 411 HB 0.03 0.03 0.09 -0.04 2.12 2.23 1pguA1 VAL 411 HG13 0.09 0.06 -0.13 -0.04 0.97 0.94 1pguA1 VAL 411 HG23 0.03 -0.05 -0.24 -0.04 0.95 0.64 1pguA1 ALA 412 H 0.02 0.45 0.22 -0.55 8.40 8.55 1pguA1 ALA 412 HA 0.01 0.29 0.85 -0.75 4.34 4.75 1pguA1 ALA 412 HB3 0.01 -0.03 -0.19 -0.04 1.41 1.16 1pguA1 SER 413 H 0.03 0.46 0.27 -0.55 8.46 8.68 1pguA1 SER 413 HA 0.05 0.18 0.84 -0.75 4.49 4.81 1pguA1 SER 413 HB2 0.00 0.29 -0.05 -0.04 3.95 4.16 1pguA1 SER 413 HB3 0.02 -0.14 -0.09 -0.04 3.93 3.68 1pguA1 ALA 414 H 0.07 0.27 0.29 -0.55 8.40 8.48 1pguA1 ALA 414 HA 0.09 0.16 1.18 -0.75 4.34 5.01 1pguA1 ALA 414 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 1pguA1 ASN 415 H 0.14 0.21 0.21 -0.55 8.53 8.54 1pguA1 ASN 415 HA 0.10 0.34 0.91 -0.75 4.76 5.36 1pguA1 ASN 415 HB2 0.11 -0.20 0.09 -0.04 2.88 2.84 1pguA1 ASN 415 HB3 0.10 0.18 -0.26 -0.04 2.79 2.77 1pguA1 ASN 415 HD21 0.18 -0.00 -0.07 -0.04 7.03 7.10 1pguA1 ASN 415 HD22 0.07 0.40 -0.11 -0.04 7.74 8.06 1pguA1 ASN 416 H 0.11 0.15 0.16 -0.55 8.53 8.41 1pguA1 ASN 416 HA 0.11 0.23 0.92 -0.75 4.76 5.27 1pguA1 ASN 416 HB2 0.08 -0.02 0.11 -0.04 2.88 3.01 1pguA1 ASN 416 HB3 0.07 0.08 0.20 -0.04 2.79 3.10 1pguA1 ASN 416 HD21 0.08 0.07 0.06 -0.04 7.03 7.19 1pguA1 ASN 416 HD22 0.07 -0.04 0.08 -0.04 7.74 7.81 1pguA1 ASP 417 H 0.17 -0.00 -0.07 -0.55 8.40 7.94 1pguA1 ASP 417 HA 0.09 0.29 0.78 -0.75 4.63 5.04 1pguA1 ASP 417 HB2 0.37 -0.02 0.04 -0.04 2.71 3.06 1pguA1 ASP 417 HB3 0.29 0.06 0.15 -0.04 2.70 3.16 1pguA1 GLY 418 H 0.11 0.13 -0.36 -0.55 8.43 7.77 1pguA1 GLY 418 HA2 0.15 0.01 0.19 -0.51 4.01 3.86 1pguA1 GLY 418 HA3 -0.13 0.18 0.53 -0.51 4.01 4.08 1pguA1 PHE 419 H 0.18 0.02 -0.01 -0.55 8.34 7.98 1pguA1 PHE 419 HA 0.02 0.24 1.11 -0.75 4.62 5.24 1pguA1 PHE 419 HB2 0.02 -0.07 -0.06 -0.04 3.15 3.00 1pguA1 PHE 419 HB3 0.01 0.06 -0.01 -0.04 3.06 3.07 1pguA1 PHE 419 HD2 0.02 -0.09 -0.25 -0.04 7.28 6.92 1pguA1 PHE 419 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1pguA1 PHE 419 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.23 1pguA1 THR 420 H 0.16 0.61 0.30 -0.55 8.28 8.81 1pguA1 THR 420 HA 0.08 0.23 0.93 -0.75 4.39 4.88 1pguA1 THR 420 HB 0.04 -0.04 -0.11 -0.04 4.32 4.18 1pguA1 THR 420 HG23 0.05 0.01 -0.39 -0.04 1.22 0.84 1pguA1 ALA 421 H 0.05 0.72 0.33 -0.55 8.40 8.95 1pguA1 ALA 421 HA 0.02 0.33 0.98 -0.75 4.34 4.90 1pguA1 ALA 421 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 1pguA1 VAL 422 H 0.02 0.63 0.36 -0.55 8.24 8.71 1pguA1 VAL 422 HA 0.01 0.31 1.12 -0.75 4.13 4.81 1pguA1 VAL 422 HB 0.13 -0.09 0.01 -0.04 2.12 2.13 1pguA1 VAL 422 HG13 -0.11 0.02 -0.21 -0.04 0.97 0.63 1pguA1 VAL 422 HG23 0.13 0.01 -0.31 -0.04 0.95 0.74 1pguA1 LEU 423 H -0.00 0.61 0.31 -0.55 8.37 8.75 1pguA1 LEU 423 HA -0.01 0.38 1.03 -0.75 4.35 5.00 1pguA1 LEU 423 HB2 0.01 -0.05 0.14 -0.04 1.64 1.69 1pguA1 LEU 423 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 1pguA1 LEU 423 HG -0.01 -0.02 -0.24 -0.04 1.64 1.33 1pguA1 LEU 423 HD13 0.01 0.02 -0.27 -0.04 0.93 0.65 1pguA1 LEU 423 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 1pguA1 THR 424 H 0.00 0.39 0.25 -0.55 8.28 8.37 1pguA1 THR 424 HA -0.03 0.27 0.89 -0.75 4.39 4.77 1pguA1 THR 424 HB 0.02 -0.03 -0.08 -0.04 4.32 4.19 1pguA1 THR 424 HG23 0.09 0.05 -0.19 -0.04 1.22 1.12 1pguA1 ASN 425 H -0.04 0.35 0.08 -0.55 8.53 8.37 1pguA1 ASN 425 HA -0.05 0.15 0.50 -0.75 4.76 4.61 1pguA1 ASN 425 HB2 -0.09 0.08 0.19 -0.04 2.88 3.02 1pguA1 ASN 425 HB3 -0.06 -0.02 0.01 -0.04 2.79 2.68 1pguA1 ASN 425 HD21 -0.10 0.02 0.05 -0.04 7.03 6.97 1pguA1 ASN 425 HD22 -0.07 -0.02 0.04 -0.04 7.74 7.64 1pguA1 ASP 426 H -0.00 -0.04 -0.37 -0.55 8.40 7.44 1pguA1 ASP 426 HA -0.01 0.28 0.79 -0.75 4.63 4.94 1pguA1 ASP 426 HB2 0.01 -0.09 -0.02 -0.04 2.71 2.58 1pguA1 ASP 426 HB3 0.00 0.05 0.11 -0.04 2.70 2.83 1pguA1 ASP 427 H -0.01 0.36 -0.46 -0.55 8.40 7.75 1pguA1 ASP 427 HA -0.00 0.06 0.31 -0.75 4.63 4.25 1pguA1 ASP 427 HB2 0.00 0.21 0.06 -0.04 2.71 2.94 1pguA1 ASP 427 HB3 0.01 0.05 0.03 -0.04 2.70 2.74 1pguA1 ASP 428 H 0.00 -0.09 -0.12 -0.55 8.40 7.65 1pguA1 ASP 428 HA -0.02 0.27 1.00 -0.75 4.63 5.13 1pguA1 ASP 428 HB2 0.02 -0.13 -0.05 -0.04 2.71 2.51 1pguA1 ASP 428 HB3 0.00 0.04 -0.16 -0.04 2.70 2.54 1pguA1 LEU 429 H -0.08 0.68 0.34 -0.55 8.37 8.76 1pguA1 LEU 429 HA -0.07 0.26 0.93 -0.75 4.35 4.72 1pguA1 LEU 429 HB2 -0.22 0.01 0.03 -0.04 1.64 1.42 1pguA1 LEU 429 HB3 -0.27 -0.07 0.16 -0.04 1.64 1.42 1pguA1 LEU 429 HG -0.18 -0.00 -0.10 -0.04 1.64 1.32 1pguA1 LEU 429 HD13 -0.65 -0.01 -0.14 -0.04 0.93 0.09 1pguA1 LEU 429 HD23 -0.11 0.00 -0.22 -0.04 0.89 0.53 1pguA1 LEU 430 H -0.01 0.73 0.32 -0.55 8.37 8.87 1pguA1 LEU 430 HA -0.03 0.22 1.15 -0.75 4.35 4.94 1pguA1 LEU 430 HB2 0.09 -0.04 0.01 -0.04 1.64 1.65 1pguA1 LEU 430 HB3 0.02 0.02 -0.02 -0.04 1.64 1.61 1pguA1 LEU 430 HG 0.06 0.01 -0.28 -0.04 1.64 1.39 1pguA1 LEU 430 HD13 0.23 -0.01 -0.13 -0.04 0.93 0.99 1pguA1 LEU 430 HD23 0.03 0.01 -0.18 -0.04 0.89 0.71 1pguA1 ILE 431 H -0.03 0.75 0.35 -0.55 8.25 8.78 1pguA1 ILE 431 HA 0.02 0.25 1.03 -0.75 4.18 4.72 1pguA1 ILE 431 HB -0.02 -0.05 0.16 -0.04 1.89 1.94 1pguA1 ILE 431 HG12 -0.08 0.00 -0.26 -0.04 1.49 1.11 1pguA1 ILE 431 HG13 -0.08 0.05 -0.12 -0.04 1.21 1.01 1pguA1 ILE 431 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1pguA1 ILE 431 HD13 -0.06 0.01 -0.18 -0.04 0.88 0.62 1pguA1 LEU 432 H 0.06 0.71 0.28 -0.55 8.37 8.87 1pguA1 LEU 432 HA -0.01 0.24 1.11 -0.75 4.35 4.94 1pguA1 LEU 432 HB2 0.00 -0.03 -0.15 -0.04 1.64 1.42 1pguA1 LEU 432 HB3 -0.10 0.04 -0.30 -0.04 1.64 1.24 1pguA1 LEU 432 HG -0.17 -0.04 -0.32 -0.04 1.64 1.07 1pguA1 LEU 432 HD13 0.10 -0.02 -0.30 -0.04 0.93 0.67 1pguA1 LEU 432 HD23 -0.43 0.04 -0.27 -0.04 0.89 0.20 1pguA1 GLN 433 H -0.02 0.55 0.17 -0.55 8.47 8.62 1pguA1 GLN 433 HA -0.16 0.24 0.74 -0.75 4.36 4.43 1pguA1 GLN 433 HB2 -0.05 -0.20 0.24 -0.04 2.15 2.09 1pguA1 GLN 433 HB3 -0.12 0.06 0.10 -0.04 2.02 2.02 1pguA1 GLN 433 HG2 0.04 0.06 -0.01 -0.04 2.40 2.45 1pguA1 GLN 433 HG3 0.03 0.07 0.05 -0.04 2.39 2.50 1pguA1 GLN 433 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 1pguA1 GLN 433 HE22 0.11 0.02 -0.03 -0.04 7.69 7.75 1pguA1 SER 434 H -0.11 0.39 0.02 -0.55 8.46 8.21 1pguA1 SER 434 HA -0.18 0.04 0.08 -0.75 4.49 3.68 1pguA1 SER 434 HB2 -0.19 -0.03 -0.16 -0.04 3.95 3.54 1pguA1 SER 434 HB3 -0.51 0.01 -0.14 -0.04 3.93 3.25 1pguA1 PHE 435 H 0.04 0.10 -0.41 -0.55 8.34 7.52 1pguA1 PHE 435 HA -0.04 0.30 0.95 -0.75 4.62 5.07 1pguA1 PHE 435 HB2 -0.07 -0.00 -0.03 -0.04 3.15 3.01 1pguA1 PHE 435 HB3 -0.05 0.06 0.08 -0.04 3.06 3.11 1pguA1 PHE 435 HD2 -0.07 0.03 -0.14 -0.04 7.28 7.06 1pguA1 PHE 435 HE2 -0.01 -0.04 -0.34 -0.04 7.38 6.94 1pguA1 PHE 435 HZ 0.03 -0.03 -0.24 -0.04 7.32 7.04 1pguA1 THR 436 H -0.03 0.26 -0.06 -0.55 8.28 7.90 1pguA1 THR 436 HA 0.01 0.26 0.89 -0.75 4.39 4.80 1pguA1 THR 436 HB -0.01 0.05 0.08 -0.04 4.32 4.40 1pguA1 THR 436 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 1pguA1 GLY 437 H -0.06 0.38 0.08 -0.55 8.43 8.29 1pguA1 GLY 437 HA2 -0.08 -0.02 0.11 -0.51 4.01 3.51 1pguA1 GLY 437 HA3 -0.02 0.25 0.38 -0.51 4.01 4.11 1pguA1 ASP 438 H -0.05 -0.03 -0.24 -0.55 8.40 7.53 1pguA1 ASP 438 HA -0.08 0.15 0.48 -0.75 4.63 4.43 1pguA1 ASP 438 HB2 -0.02 -0.10 0.02 -0.04 2.71 2.56 1pguA1 ASP 438 HB3 -0.03 0.08 -0.08 -0.04 2.70 2.64 1pguA1 ILE 439 H -0.11 0.19 0.16 -0.55 8.25 7.94 1pguA1 ILE 439 HA -0.11 0.13 0.71 -0.75 4.18 4.16 1pguA1 ILE 439 HB -0.07 -0.00 0.15 -0.04 1.89 1.93 1pguA1 ILE 439 HG12 -0.31 -0.00 -0.12 -0.04 1.49 1.01 1pguA1 ILE 439 HG13 -0.43 0.06 0.01 -0.04 1.21 0.81 1pguA1 ILE 439 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.66 1pguA1 ILE 439 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1pguA1 ILE 440 H 0.00 0.56 0.35 -0.55 8.25 8.61 1pguA1 ILE 440 HA 0.00 0.18 0.85 -0.75 4.18 4.46 1pguA1 ILE 440 HB 0.04 -0.01 0.10 -0.04 1.89 1.98 1pguA1 ILE 440 HG12 0.08 0.13 -0.01 -0.04 1.49 1.65 1pguA1 ILE 440 HG13 0.03 0.03 -0.16 -0.04 1.21 1.06 1pguA1 ILE 440 HG23 0.05 0.00 -0.14 -0.04 0.93 0.81 1pguA1 ILE 440 HD13 0.23 -0.02 -0.12 -0.04 0.88 0.93 1pguA1 LYS 441 H -0.02 0.25 0.12 -0.55 8.42 8.22 1pguA1 LYS 441 HA -0.02 0.06 0.39 -0.75 4.32 3.99 1pguA1 LYS 441 HB2 -0.04 -0.03 0.13 -0.04 1.87 1.89 1pguA1 LYS 441 HB3 -0.03 0.28 0.11 -0.04 1.79 2.11 1pguA1 LYS 441 HG2 -0.04 -0.11 -0.06 -0.04 1.46 1.21 1pguA1 LYS 441 HG3 -0.06 -0.01 -0.17 -0.04 1.46 1.18 1pguA1 LYS 441 HD2 -0.05 -0.00 -0.16 -0.04 1.69 1.43 1pguA1 LYS 441 HD3 -0.10 0.03 -0.09 -0.04 1.68 1.49 1pguA1 LYS 441 HE2 -0.06 -0.08 -0.06 -0.04 2.99 2.75 1pguA1 LYS 441 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1pguA1 SER 442 H -0.03 0.28 0.21 -0.55 8.46 8.37 1pguA1 SER 442 HA -0.07 0.28 0.77 -0.75 4.49 4.71 1pguA1 SER 442 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1pguA1 SER 442 HB3 -0.02 -0.02 -0.07 -0.04 3.93 3.78 1pguA1 VAL 443 H -0.08 0.41 0.28 -0.55 8.24 8.31 1pguA1 VAL 443 HA -0.03 0.05 0.56 -0.75 4.13 3.96 1pguA1 VAL 443 HB -0.07 0.09 -0.13 -0.04 2.12 1.97 1pguA1 VAL 443 HG13 -0.35 -0.00 -0.11 -0.04 0.97 0.47 1pguA1 VAL 443 HG23 0.03 0.04 -0.17 -0.04 0.95 0.81 1pguA1 ARG 444 H -0.01 0.15 0.12 -0.55 8.46 8.18 1pguA1 ARG 444 HA -0.01 0.10 0.68 -0.75 4.34 4.36 1pguA1 ARG 444 HB2 0.00 -0.07 0.07 -0.04 1.90 1.86 1pguA1 ARG 444 HB3 0.01 -0.04 0.15 -0.04 1.80 1.87 1pguA1 ARG 444 HG2 0.01 -0.08 -0.03 -0.04 1.67 1.53 1pguA1 ARG 444 HG3 0.01 0.14 -0.18 -0.04 1.67 1.60 1pguA1 ARG 444 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1pguA1 ARG 444 HD3 0.00 0.21 0.06 -0.04 3.22 3.45 1pguA1 LEU 445 H -0.00 0.67 0.40 -0.55 8.37 8.90 1pguA1 LEU 445 HA 0.08 0.03 0.48 -0.75 4.35 4.19 1pguA1 LEU 445 HB2 0.02 0.18 0.14 -0.04 1.64 1.94 1pguA1 LEU 445 HB3 0.06 -0.11 0.08 -0.04 1.64 1.64 1pguA1 LEU 445 HG -0.02 0.04 -0.06 -0.04 1.64 1.56 1pguA1 LEU 445 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1pguA1 LEU 445 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1pguA1 ASN 446 H 0.06 0.12 0.12 -0.55 8.53 8.29 1pguA1 ASN 446 HA 0.03 0.13 0.45 -0.75 4.76 4.61 1pguA1 ASN 446 HB2 0.03 -0.02 0.06 -0.04 2.88 2.91 1pguA1 ASN 446 HB3 0.02 -0.00 0.12 -0.04 2.79 2.89 1pguA1 ASN 446 HD21 0.02 0.00 -0.00 -0.04 7.03 7.01 1pguA1 ASN 446 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 1pguA1 SER 447 H 0.03 0.14 -0.52 -0.55 8.46 7.56 1pguA1 SER 447 HA 0.01 0.14 0.47 -0.75 4.49 4.36 1pguA1 SER 447 HB2 0.01 0.14 -0.05 -0.04 3.95 4.01 1pguA1 SER 447 HB3 0.02 -0.09 -0.17 -0.04 3.93 3.65 1pguA1 PRO 448 HA 0.01 0.05 0.51 -0.51 4.44 4.50 1pguA1 PRO 448 HB2 0.01 -0.03 0.03 -0.04 2.28 2.24 1pguA1 PRO 448 HB3 -0.00 0.11 0.08 -0.04 2.02 2.16 1pguA1 PRO 448 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 1pguA1 PRO 448 HG3 0.00 0.09 0.02 -0.04 2.03 2.10 1pguA1 PRO 448 HD2 0.01 0.02 0.16 -0.04 3.68 3.84 1pguA1 PRO 448 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 1pguA1 GLY 449 H 0.01 0.15 0.21 -0.55 8.43 8.26 1pguA1 GLY 449 HA2 0.02 0.25 0.98 -0.51 4.01 4.76 1pguA1 GLY 449 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 1pguA1 SER 450 H 0.02 0.56 0.27 -0.55 8.46 8.77 1pguA1 SER 450 HA 0.03 0.19 0.93 -0.75 4.49 4.88 1pguA1 SER 450 HB2 0.04 0.08 0.16 -0.04 3.95 4.18 1pguA1 SER 450 HB3 0.03 -0.11 -0.07 -0.04 3.93 3.75 1pguA1 ALA 451 H 0.01 0.12 0.09 -0.55 8.40 8.08 1pguA1 ALA 451 HA -0.01 0.16 0.44 -0.75 4.34 4.18 1pguA1 ALA 451 HB3 -0.02 0.04 -0.34 -0.04 1.41 1.05 1pguA1 VAL 452 H -0.07 0.31 0.14 -0.55 8.24 8.08 1pguA1 VAL 452 HA -0.02 0.43 1.12 -0.75 4.13 4.90 1pguA1 VAL 452 HB -0.01 -0.01 -0.28 -0.04 2.12 1.77 1pguA1 VAL 452 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 1pguA1 VAL 452 HG23 -0.01 0.01 -0.35 -0.04 0.95 0.56 1pguA1 SER 453 H -0.01 0.44 0.22 -0.55 8.46 8.58 1pguA1 SER 453 HA -0.02 0.19 0.80 -0.75 4.49 4.71 1pguA1 SER 453 HB2 -0.05 0.31 -0.34 -0.04 3.95 3.83 1pguA1 SER 453 HB3 0.01 -0.13 -0.03 -0.04 3.93 3.75 1pguA1 LEU 454 H 0.05 0.26 0.11 -0.55 8.37 8.24 1pguA1 LEU 454 HA 0.05 0.27 1.12 -0.75 4.35 5.04 1pguA1 LEU 454 HB2 0.04 -0.04 -0.01 -0.04 1.64 1.59 1pguA1 LEU 454 HB3 0.06 0.00 -0.16 -0.04 1.64 1.50 1pguA1 LEU 454 HG 0.06 0.10 -0.27 -0.04 1.64 1.49 1pguA1 LEU 454 HD13 0.00 0.03 -0.11 -0.04 0.93 0.82 1pguA1 LEU 454 HD23 0.10 -0.05 -0.18 -0.04 0.89 0.72 1pguA1 SER 455 H 0.08 0.64 0.26 -0.55 8.46 8.89 1pguA1 SER 455 HA 0.07 0.25 0.86 -0.75 4.49 4.93 1pguA1 SER 455 HB2 0.07 -0.01 0.17 -0.04 3.95 4.14 1pguA1 SER 455 HB3 0.08 0.07 -0.03 -0.04 3.93 4.01 1pguA1 GLN 456 H 0.06 0.22 0.15 -0.55 8.47 8.35 1pguA1 GLN 456 HA 0.04 0.02 0.43 -0.75 4.36 4.10 1pguA1 GLN 456 HB2 0.04 0.03 0.15 -0.04 2.15 2.33 1pguA1 GLN 456 HB3 0.03 -0.00 0.12 -0.04 2.02 2.13 1pguA1 GLN 456 HG2 -0.01 0.02 -0.22 -0.04 2.40 2.14 1pguA1 GLN 456 HG3 0.03 -0.02 0.06 -0.04 2.39 2.42 1pguA1 GLN 456 HE21 0.02 0.03 0.02 -0.04 6.97 6.99 1pguA1 GLN 456 HE22 0.03 -0.02 0.03 -0.04 7.69 7.69 1pguA1 ASN 457 H 0.05 -0.01 -0.12 -0.55 8.53 7.89 1pguA1 ASN 457 HA -0.18 0.28 1.06 -0.75 4.76 5.17 1pguA1 ASN 457 HB2 -0.35 0.04 -0.03 -0.04 2.88 2.49 1pguA1 ASN 457 HB3 -0.43 -0.02 0.10 -0.04 2.79 2.40 1pguA1 ASN 457 HD21 -0.00 0.05 -0.08 -0.04 7.03 6.95 1pguA1 ASN 457 HD22 0.04 0.02 -0.05 -0.04 7.74 7.71 1pguA1 TYR 458 H 0.13 -0.01 -0.03 -0.55 8.29 7.82 1pguA1 TYR 458 HA 0.00 0.24 1.14 -0.75 4.56 5.19 1pguA1 TYR 458 HB2 0.01 -0.09 -0.07 -0.04 3.06 2.87 1pguA1 TYR 458 HB3 -0.02 0.14 -0.04 -0.04 2.98 3.02 1pguA1 TYR 458 HD2 0.02 0.01 -0.16 -0.04 7.15 6.98 1pguA1 TYR 458 HE2 0.12 0.02 -0.10 -0.04 6.85 6.85 1pguA1 VAL 459 H 0.15 0.64 0.16 -0.55 8.24 8.64 1pguA1 VAL 459 HA 0.06 0.25 1.04 -0.75 4.13 4.73 1pguA1 VAL 459 HB 0.12 -0.06 0.06 -0.04 2.12 2.19 1pguA1 VAL 459 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 1pguA1 VAL 459 HG23 -0.01 0.01 -0.29 -0.04 0.95 0.62 1pguA1 ALA 460 H 0.04 0.86 0.31 -0.55 8.40 9.06 1pguA1 ALA 460 HA -0.01 0.19 0.84 -0.75 4.34 4.60 1pguA1 ALA 460 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.28 1pguA1 VAL 461 H 0.01 0.67 0.29 -0.55 8.24 8.66 1pguA1 VAL 461 HA 0.02 0.39 1.16 -0.75 4.13 4.94 1pguA1 VAL 461 HB 0.18 0.01 0.09 -0.04 2.12 2.36 1pguA1 VAL 461 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.72 1pguA1 VAL 461 HG23 0.06 -0.01 -0.29 -0.04 0.95 0.67 1pguA1 GLY 462 H 0.00 0.59 0.23 -0.55 8.43 8.71 1pguA1 GLY 462 HA2 -0.00 0.24 0.77 -0.51 4.01 4.51 1pguA1 GLY 462 HA3 0.01 -0.00 0.25 -0.51 4.01 3.76 1pguA1 LEU 463 H 0.01 0.73 0.24 -0.55 8.37 8.80 1pguA1 LEU 463 HA 0.02 0.20 0.79 -0.75 4.35 4.62 1pguA1 LEU 463 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 1pguA1 LEU 463 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.50 1pguA1 LEU 463 HG 0.02 0.07 -0.16 -0.04 1.64 1.53 1pguA1 LEU 463 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 1pguA1 LEU 463 HD23 0.05 -0.00 -0.23 -0.04 0.89 0.67 1pguA1 GLU 464 H 0.02 0.82 0.26 -0.55 8.60 9.15 1pguA1 GLU 464 HA 0.02 0.05 0.40 -0.75 4.29 4.02 1pguA1 GLU 464 HB2 0.01 0.08 0.09 -0.04 2.09 2.23 1pguA1 GLU 464 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 1pguA1 GLU 464 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 1pguA1 GLU 464 HG3 0.02 -0.01 -0.16 -0.04 2.34 2.15 1pguA1 GLU 465 H 0.01 0.11 -0.37 -0.55 8.60 7.81 1pguA1 GLU 465 HA 0.01 0.16 0.84 -0.75 4.29 4.54 1pguA1 GLU 465 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1pguA1 GLU 465 HB3 0.01 -0.02 0.11 -0.04 1.99 2.06 1pguA1 GLU 465 HG2 0.01 0.01 -0.22 -0.04 2.34 2.10 1pguA1 GLU 465 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 1pguA1 GLY 466 H 0.02 0.25 0.05 -0.55 8.43 8.20 1pguA1 GLY 466 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 1pguA1 GLY 466 HA3 0.01 0.15 0.65 -0.51 4.01 4.31 1pguA1 ASN 467 H 0.02 0.10 -0.56 -0.55 8.53 7.54 1pguA1 ASN 467 HA 0.03 0.20 0.22 -0.75 4.76 4.46 1pguA1 ASN 467 HB2 0.04 0.28 -0.17 -0.04 2.88 2.98 1pguA1 ASN 467 HB3 0.04 0.04 -0.02 -0.04 2.79 2.81 1pguA1 ASN 467 HD21 0.03 -0.07 -0.25 -0.04 7.03 6.70 1pguA1 ASN 467 HD22 0.03 0.23 -0.53 -0.04 7.74 7.43 1pguA1 THR 468 H 0.01 0.08 -0.33 -0.55 8.28 7.49 1pguA1 THR 468 HA 0.01 0.15 0.67 -0.75 4.39 4.47 1pguA1 THR 468 HB -0.01 0.02 0.00 -0.04 4.32 4.29 1pguA1 THR 468 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1pguA1 ILE 469 H -0.07 0.25 0.14 -0.55 8.25 8.02 1pguA1 ILE 469 HA -0.06 0.28 0.92 -0.75 4.18 4.56 1pguA1 ILE 469 HB -0.25 -0.06 0.09 -0.04 1.89 1.63 1pguA1 ILE 469 HG12 -0.10 0.03 -0.16 -0.04 1.49 1.22 1pguA1 ILE 469 HG13 -0.26 0.00 -0.14 -0.04 1.21 0.77 1pguA1 ILE 469 HG23 -0.14 -0.01 -0.28 -0.04 0.93 0.45 1pguA1 ILE 469 HD13 -0.02 0.02 -0.25 -0.04 0.88 0.59 1pguA1 GLN 470 H -0.06 0.76 0.30 -0.55 8.47 8.92 1pguA1 GLN 470 HA -0.23 0.22 0.90 -0.75 4.36 4.50 1pguA1 GLN 470 HB2 -0.09 -0.02 -0.10 -0.04 2.15 1.90 1pguA1 GLN 470 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 1pguA1 GLN 470 HG2 -0.94 -0.01 -0.28 -0.04 2.40 1.13 1pguA1 GLN 470 HG3 -0.40 0.02 -0.17 -0.04 2.39 1.79 1pguA1 GLN 470 HE21 -0.04 -0.02 -0.09 -0.04 6.97 6.78 1pguA1 GLN 470 HE22 -0.32 0.02 -0.17 -0.04 7.69 7.17 1pguA1 VAL 471 H -0.58 0.71 0.27 -0.55 8.24 8.08 1pguA1 VAL 471 HA -0.18 0.32 1.19 -0.75 4.13 4.70 1pguA1 VAL 471 HB -1.62 0.01 0.12 -0.04 2.12 0.59 1pguA1 VAL 471 HG13 -0.16 -0.00 -0.23 -0.04 0.97 0.54 1pguA1 VAL 471 HG23 -0.23 -0.01 -0.22 -0.04 0.95 0.45 1pguA1 PHE 472 H 0.20 0.56 0.28 -0.55 8.34 8.83 1pguA1 PHE 472 HA -0.10 0.24 0.80 -0.75 4.62 4.81 1pguA1 PHE 472 HB2 -0.05 -0.10 -0.01 -0.04 3.15 2.95 1pguA1 PHE 472 HB3 -0.05 0.08 -0.05 -0.04 3.06 3.00 1pguA1 PHE 472 HD2 -0.06 0.18 -0.03 -0.04 7.28 7.34 1pguA1 PHE 472 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 1pguA1 PHE 472 HZ -0.03 -0.05 -0.12 -0.04 7.32 7.08 1pguA1 LYS 473 H 0.11 0.63 0.23 -0.55 8.42 8.83 1pguA1 LYS 473 HA -0.13 0.15 0.75 -0.75 4.32 4.34 1pguA1 LYS 473 HB2 0.06 0.07 0.07 -0.04 1.87 2.03 1pguA1 LYS 473 HB3 0.00 -0.01 0.16 -0.04 1.79 1.91 1pguA1 LYS 473 HG2 -0.14 -0.16 -0.02 -0.04 1.46 1.11 1pguA1 LYS 473 HG3 -0.22 0.06 0.05 -0.04 1.46 1.30 1pguA1 LYS 473 HD2 0.04 0.04 -0.02 -0.04 1.69 1.70 1pguA1 LYS 473 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1pguA1 LYS 473 HE2 -0.07 -0.04 -0.02 -0.04 2.99 2.81 1pguA1 LYS 473 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.88 1pguA1 LEU 474 H -0.18 0.75 0.17 -0.55 8.37 8.56 1pguA1 LEU 474 HA -0.08 0.02 0.13 -0.75 4.35 3.67 1pguA1 LEU 474 HB2 -0.15 0.04 -0.30 -0.04 1.64 1.19 1pguA1 LEU 474 HB3 -0.18 0.01 -0.07 -0.04 1.64 1.36 1pguA1 LEU 474 HG -0.10 -0.01 -0.27 -0.04 1.64 1.22 1pguA1 LEU 474 HD13 -0.29 0.05 -0.11 -0.04 0.93 0.54 1pguA1 LEU 474 HD23 -0.18 -0.02 -0.14 -0.04 0.89 0.52 1pguA1 SER 475 H -0.13 0.11 -0.20 -0.55 8.46 7.69 1pguA1 SER 475 HA -0.10 0.09 0.35 -0.75 4.49 4.07 1pguA1 SER 475 HB2 -0.06 0.01 0.08 -0.04 3.95 3.93 1pguA1 SER 475 HB3 -0.10 -0.00 0.07 -0.04 3.93 3.85 1pguA1 ASP 476 H -0.03 0.46 -0.64 -0.55 8.40 7.64 1pguA1 ASP 476 HA -0.01 0.09 0.63 -0.75 4.63 4.59 1pguA1 ASP 476 HB2 -0.01 0.09 -0.27 -0.04 2.71 2.47 1pguA1 ASP 476 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 1pguA1 LEU 477 H -0.00 0.20 0.03 -0.55 8.37 8.05 1pguA1 LEU 477 HA 0.17 0.11 0.31 -0.75 4.35 4.19 1pguA1 LEU 477 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 1pguA1 LEU 477 HB3 -0.08 0.00 -0.02 -0.04 1.64 1.49 1pguA1 LEU 477 HG -0.06 0.04 -0.04 -0.04 1.64 1.53 1pguA1 LEU 477 HD13 -0.14 0.02 -0.27 -0.04 0.93 0.49 1pguA1 LEU 477 HD23 -0.17 0.02 -0.16 -0.04 0.89 0.54 1pguA1 GLU 478 H 0.05 -0.02 -0.64 -0.55 8.60 7.45 1pguA1 GLU 478 HA 0.09 0.12 0.52 -0.75 4.29 4.27 1pguA1 GLU 478 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.05 1pguA1 GLU 478 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 1pguA1 GLU 478 HG2 0.04 0.04 -0.03 -0.04 2.34 2.34 1pguA1 GLU 478 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.26 1pguA1 VAL 479 H 0.08 0.63 -0.12 -0.55 8.24 8.27 1pguA1 VAL 479 HA 0.03 0.14 0.89 -0.75 4.13 4.44 1pguA1 VAL 479 HB 0.05 0.02 0.21 -0.04 2.12 2.36 1pguA1 VAL 479 HG13 0.08 -0.00 -0.11 -0.04 0.97 0.90 1pguA1 VAL 479 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 1pguA1 SER 480 H -0.03 0.31 0.18 -0.55 8.46 8.38 1pguA1 SER 480 HA -0.27 0.26 0.65 -0.75 4.49 4.39 1pguA1 SER 480 HB2 -0.95 -0.06 -0.20 -0.04 3.95 2.70 1pguA1 SER 480 HB3 -0.82 0.07 -0.32 -0.04 3.93 2.82 1pguA1 PHE 481 H -0.67 0.45 0.25 -0.55 8.34 7.81 1pguA1 PHE 481 HA -0.10 0.11 0.73 -0.75 4.62 4.61 1pguA1 PHE 481 HB2 -0.06 0.07 0.06 -0.04 3.15 3.18 1pguA1 PHE 481 HB3 -0.05 0.02 -0.12 -0.04 3.06 2.87 1pguA1 PHE 481 HD2 -0.05 0.03 -0.34 -0.04 7.28 6.88 1pguA1 PHE 481 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.16 1pguA1 PHE 481 HZ -0.26 -0.07 -0.12 -0.04 7.32 6.83 1pguA1 ASP 482 H 0.09 0.15 0.15 -0.55 8.40 8.24 1pguA1 ASP 482 HA -0.07 0.24 0.92 -0.75 4.63 4.97 1pguA1 ASP 482 HB2 0.02 -0.00 -0.02 -0.04 2.71 2.66 1pguA1 ASP 482 HB3 -0.01 0.09 0.00 -0.04 2.70 2.74 1pguA1 LEU 483 H -0.06 0.41 0.26 -0.55 8.37 8.43 1pguA1 LEU 483 HA 0.07 0.08 0.60 -0.75 4.35 4.35 1pguA1 LEU 483 HB2 -0.27 -0.02 0.12 -0.04 1.64 1.43 1pguA1 LEU 483 HB3 -0.27 -0.02 -0.04 -0.04 1.64 1.26 1pguA1 LEU 483 HG -0.19 0.03 -0.08 -0.04 1.64 1.36 1pguA1 LEU 483 HD13 -0.92 -0.02 -0.14 -0.04 0.93 -0.20 1pguA1 LEU 483 HD23 0.06 -0.00 -0.13 -0.04 0.89 0.78 1pguA1 LYS 484 H 0.10 0.54 0.30 -0.55 8.42 8.80 1pguA1 LYS 484 HA 0.05 0.01 0.32 -0.75 4.32 3.94 1pguA1 LYS 484 HB2 0.09 -0.05 0.27 -0.04 1.87 2.14 1pguA1 LYS 484 HB3 0.04 -0.07 0.06 -0.04 1.79 1.79 1pguA1 LYS 484 HG2 0.02 -0.08 0.09 -0.04 1.46 1.45 1pguA1 LYS 484 HG3 0.04 0.13 0.20 -0.04 1.46 1.79 1pguA1 LYS 484 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 1pguA1 LYS 484 HD3 0.01 -0.11 0.04 -0.04 1.68 1.59 1pguA1 LYS 484 HE2 -0.02 0.12 0.02 -0.04 2.99 3.07 1pguA1 LYS 484 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 1pguA1 THR 485 H 0.28 0.02 -0.24 -0.55 8.28 7.79 1pguA1 THR 485 HA 0.08 0.24 0.96 -0.75 4.39 4.92 1pguA1 THR 485 HB 0.12 -0.11 0.02 -0.04 4.32 4.30 1pguA1 THR 485 HG23 0.03 0.07 -0.12 -0.04 1.22 1.16 1pguA1 PRO 486 HA 0.08 0.01 0.61 -0.51 4.44 4.63 1pguA1 PRO 486 HB2 0.04 0.30 -0.01 -0.04 2.28 2.58 1pguA1 PRO 486 HB3 0.04 -0.09 -0.02 -0.04 2.02 1.91 1pguA1 PRO 486 HG2 0.04 0.03 -0.04 -0.04 2.03 2.02 1pguA1 PRO 486 HG3 0.03 -0.02 0.04 -0.04 2.03 2.03 1pguA1 PRO 486 HD2 0.05 0.00 0.23 -0.04 3.68 3.92 1pguA1 PRO 486 HD3 0.05 0.21 0.16 -0.04 3.65 4.02 1pguA1 LEU 487 H 0.07 0.70 0.26 -0.55 8.37 8.86 1pguA1 LEU 487 HA 0.11 0.04 0.50 -0.75 4.35 4.24 1pguA1 LEU 487 HB2 0.07 0.19 0.06 -0.04 1.64 1.92 1pguA1 LEU 487 HB3 0.09 -0.20 0.05 -0.04 1.64 1.54 1pguA1 LEU 487 HG 0.10 0.06 -0.04 -0.04 1.64 1.71 1pguA1 LEU 487 HD13 0.09 -0.03 -0.23 -0.04 0.93 0.71 1pguA1 LEU 487 HD23 0.21 -0.00 -0.16 -0.04 0.89 0.90 1pguA1 ARG 488 H 0.07 0.07 0.10 -0.55 8.46 8.15 1pguA1 ARG 488 HA 0.03 0.16 0.47 -0.75 4.34 4.24 1pguA1 ARG 488 HB2 0.03 0.02 0.07 -0.04 1.90 1.98 1pguA1 ARG 488 HB3 0.08 -0.07 0.05 -0.04 1.80 1.82 1pguA1 ARG 488 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 1pguA1 ARG 488 HG3 0.03 0.00 -0.06 -0.04 1.67 1.60 1pguA1 ARG 488 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1pguA1 ARG 488 HD3 0.00 0.06 0.05 -0.04 3.22 3.29 1pguA1 ALA 489 H 0.07 0.09 -0.13 -0.55 8.40 7.88 1pguA1 ALA 489 HA 0.04 0.20 0.57 -0.75 4.34 4.39 1pguA1 ALA 489 HB3 0.06 -0.02 -0.05 -0.04 1.41 1.36 1pguA1 LYS 490 H 0.04 0.10 0.11 -0.55 8.42 8.12 1pguA1 LYS 490 HA 0.04 0.11 0.33 -0.75 4.32 4.04 1pguA1 LYS 490 HB2 0.03 -0.00 0.15 -0.04 1.87 2.00 1pguA1 LYS 490 HB3 0.04 -0.09 0.11 -0.04 1.79 1.81 1pguA1 LYS 490 HG2 0.04 0.22 -0.21 -0.04 1.46 1.46 1pguA1 LYS 490 HG3 0.03 -0.00 0.02 -0.04 1.46 1.47 1pguA1 LYS 490 HD2 0.03 0.00 -0.01 -0.04 1.69 1.66 1pguA1 LYS 490 HD3 0.02 -0.05 0.03 -0.04 1.68 1.65 1pguA1 LYS 490 HE2 0.03 -0.07 0.02 -0.04 2.99 2.92 1pguA1 LYS 490 HE3 0.04 0.09 -0.02 -0.04 2.99 3.06 1pguA1 PRO 491 HA 0.06 0.11 0.52 -0.51 4.44 4.62 1pguA1 PRO 491 HB2 0.03 -0.06 -0.12 -0.04 2.28 2.09 1pguA1 PRO 491 HB3 0.04 0.02 -0.06 -0.04 2.02 1.98 1pguA1 PRO 491 HG2 0.02 -0.05 -0.19 -0.04 2.03 1.77 1pguA1 PRO 491 HG3 0.04 0.15 -0.08 -0.04 2.03 2.09 1pguA1 PRO 491 HD2 0.03 0.03 -0.07 -0.04 3.68 3.63 1pguA1 PRO 491 HD3 0.03 0.11 0.09 -0.04 3.65 3.84 1pguA1 SER 492 H 0.08 0.56 0.42 -0.55 8.46 8.98 1pguA1 SER 492 HA 0.08 0.25 1.00 -0.75 4.49 5.07 1pguA1 SER 492 HB2 0.08 0.14 0.02 -0.04 3.95 4.15 1pguA1 SER 492 HB3 0.06 -0.12 -0.17 -0.04 3.93 3.66 1pguA1 TYR 493 H 0.14 0.23 0.21 -0.55 8.29 8.32 1pguA1 TYR 493 HA 0.05 0.11 0.56 -0.75 4.56 4.53 1pguA1 TYR 493 HB2 0.03 0.24 -0.45 -0.04 3.06 2.84 1pguA1 TYR 493 HB3 0.05 -0.15 -0.27 -0.04 2.98 2.57 1pguA1 TYR 493 HD2 0.05 0.02 -0.10 -0.04 7.15 7.09 1pguA1 TYR 493 HE2 0.07 0.10 0.16 -0.04 6.85 7.14 1pguA1 ILE 494 H -0.60 0.33 0.12 -0.55 8.25 7.55 1pguA1 ILE 494 HA 0.07 0.29 1.02 -0.75 4.18 4.81 1pguA1 ILE 494 HB -0.09 -0.00 -0.28 -0.04 1.89 1.48 1pguA1 ILE 494 HG12 0.03 0.06 -0.21 -0.04 1.49 1.32 1pguA1 ILE 494 HG13 -0.02 -0.11 -0.59 -0.04 1.21 0.44 1pguA1 ILE 494 HG23 0.03 -0.01 -0.29 -0.04 0.93 0.61 1pguA1 ILE 494 HD13 -0.02 0.01 -0.40 -0.04 0.88 0.42 1pguA1 SER 495 H 0.21 0.68 0.21 -0.55 8.46 9.02 1pguA1 SER 495 HA 0.16 0.12 0.86 -0.75 4.49 4.88 1pguA1 SER 495 HB2 0.40 0.16 -0.15 -0.04 3.95 4.31 1pguA1 SER 495 HB3 0.45 -0.12 -0.02 -0.04 3.93 4.20 1pguA1 ILE 496 H 0.14 0.16 0.06 -0.55 8.25 8.06 1pguA1 ILE 496 HA 0.11 0.11 0.74 -0.75 4.18 4.38 1pguA1 ILE 496 HB 0.06 0.00 -0.00 -0.04 1.89 1.91 1pguA1 ILE 496 HG12 0.03 0.03 -0.10 -0.04 1.49 1.41 1pguA1 ILE 496 HG13 0.06 -0.05 -0.12 -0.04 1.21 1.06 1pguA1 ILE 496 HG23 -0.02 0.05 -0.04 -0.04 0.93 0.88 1pguA1 ILE 496 HD13 0.08 -0.02 -0.24 -0.04 0.88 0.65 1pguA1 SER 497 H -0.19 0.73 0.29 -0.55 8.46 8.75 1pguA1 SER 497 HA -1.57 0.18 0.39 -0.75 4.49 2.73 1pguA1 SER 497 HB2 -0.41 -0.25 0.23 -0.04 3.95 3.48 1pguA1 SER 497 HB3 -0.69 -0.01 0.15 -0.04 3.93 3.34 1pguA1 PRO 498 HA -0.05 0.13 0.49 -0.51 4.44 4.50 1pguA1 PRO 498 HB2 -0.02 0.05 0.09 -0.04 2.28 2.36 1pguA1 PRO 498 HB3 0.01 0.10 0.16 -0.04 2.02 2.25 1pguA1 PRO 498 HG2 -0.11 -0.02 0.07 -0.04 2.03 1.93 1pguA1 PRO 498 HG3 0.00 0.17 0.04 -0.04 2.03 2.20 1pguA1 PRO 498 HD2 -0.71 0.00 0.24 -0.04 3.68 3.18 1pguA1 PRO 498 HD3 -0.29 0.20 0.21 -0.04 3.65 3.73 1pguA1 SER 499 H -0.22 -0.06 -0.33 -0.55 8.46 7.30 1pguA1 SER 499 HA -0.06 0.26 0.82 -0.75 4.49 4.75 1pguA1 SER 499 HB2 -0.08 0.06 0.11 -0.04 3.95 4.00 1pguA1 SER 499 HB3 -0.08 0.08 0.03 -0.04 3.93 3.91 1pguA1 GLU 500 H -0.18 0.20 -0.35 -0.55 8.60 7.72 1pguA1 GLU 500 HA -0.11 0.10 0.27 -0.75 4.29 3.79 1pguA1 GLU 500 HB2 0.00 0.38 0.13 -0.04 2.09 2.56 1pguA1 GLU 500 HB3 -0.02 -0.04 0.16 -0.04 1.99 2.05 1pguA1 GLU 500 HG2 0.09 -0.03 -0.02 -0.04 2.34 2.33 1pguA1 GLU 500 HG3 0.02 0.09 -0.30 -0.04 2.34 2.10 1pguA1 THR 501 H -0.27 -0.07 -0.25 -0.55 8.28 7.15 1pguA1 THR 501 HA -0.28 0.13 0.51 -0.75 4.39 3.99 1pguA1 THR 501 HB -0.62 -0.07 0.10 -0.04 4.32 3.68 1pguA1 THR 501 HG23 -1.00 0.01 -0.09 -0.04 1.22 0.10 1pguA1 TYR 502 H -0.28 -0.04 0.07 -0.55 8.29 7.50 1pguA1 TYR 502 HA 0.02 0.24 1.21 -0.75 4.56 5.28 1pguA1 TYR 502 HB2 -0.01 -0.06 -0.03 -0.04 3.06 2.92 1pguA1 TYR 502 HB3 0.24 0.11 0.08 -0.04 2.98 3.37 1pguA1 TYR 502 HD2 -0.13 0.00 -0.10 -0.04 7.15 6.89 1pguA1 TYR 502 HE2 0.04 0.03 -0.07 -0.04 6.85 6.81 1pguA1 ILE 503 H 0.35 0.60 0.25 -0.55 8.25 8.90 1pguA1 ILE 503 HA 0.26 0.16 0.86 -0.75 4.18 4.71 1pguA1 ILE 503 HB 0.14 -0.04 -0.02 -0.04 1.89 1.92 1pguA1 ILE 503 HG12 0.04 0.01 -0.11 -0.04 1.49 1.38 1pguA1 ILE 503 HG13 0.04 -0.10 -0.54 -0.04 1.21 0.58 1pguA1 ILE 503 HG23 0.07 0.01 -0.33 -0.04 0.93 0.63 1pguA1 ILE 503 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.62 1pguA1 ALA 504 H 0.51 0.69 0.23 -0.55 8.40 9.29 1pguA1 ALA 504 HA 0.34 0.22 0.89 -0.75 4.34 5.03 1pguA1 ALA 504 HB3 0.37 0.00 -0.02 -0.04 1.41 1.72 1pguA1 ALA 505 H 0.26 0.50 0.28 -0.55 8.40 8.89 1pguA1 ALA 505 HA 0.17 0.27 0.95 -0.75 4.34 4.98 1pguA1 ALA 505 HB3 0.17 -0.01 -0.11 -0.04 1.41 1.42 1pguA1 GLY 506 H 0.16 0.60 0.34 -0.55 8.43 8.98 1pguA1 GLY 506 HA2 0.12 0.37 1.24 -0.51 4.01 5.23 1pguA1 GLY 506 HA3 0.11 0.01 0.33 -0.51 4.01 3.95 1pguA1 ASP 507 H 0.08 0.47 0.33 -0.55 8.40 8.74 1pguA1 ASP 507 HA 0.07 0.14 1.08 -0.75 4.63 5.17 1pguA1 ASP 507 HB2 0.07 -0.05 -0.12 -0.04 2.71 2.57 1pguA1 ASP 507 HB3 0.08 0.05 -0.14 -0.04 2.70 2.65 1pguA1 VAL 508 H 0.05 0.48 0.08 -0.55 8.24 8.30 1pguA1 VAL 508 HA 0.02 0.06 0.35 -0.75 4.13 3.81 1pguA1 VAL 508 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 1pguA1 VAL 508 HG13 0.04 0.08 -0.04 -0.04 0.97 1.00 1pguA1 VAL 508 HG23 0.04 -0.00 0.08 -0.04 0.95 1.03 1pguA1 GLY 510 HA2 -0.24 0.43 0.20 -0.51 4.01 3.88 1pguA1 GLY 510 HA3 -0.71 -0.41 0.30 -0.51 4.01 2.68 1pguA1 LYS 511 H 0.11 0.15 0.16 -0.55 8.42 8.30 1pguA1 LYS 511 HA 0.24 0.20 0.87 -0.75 4.32 4.88 1pguA1 LYS 511 HB2 0.47 -0.01 0.06 -0.04 1.87 2.35 1pguA1 LYS 511 HB3 0.21 -0.12 0.14 -0.04 1.79 1.98 1pguA1 LYS 511 HG2 0.11 0.02 -0.33 -0.04 1.46 1.23 1pguA1 LYS 511 HG3 0.16 0.12 0.01 -0.04 1.46 1.70 1pguA1 LYS 511 HD2 0.08 -0.19 0.01 -0.04 1.69 1.55 1pguA1 LYS 511 HD3 0.04 0.05 -0.06 -0.04 1.68 1.67 1pguA1 LYS 511 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1pguA1 LYS 511 HE3 0.00 0.07 -0.00 -0.04 2.99 3.02 1pguA1 ILE 512 H 0.11 0.36 0.16 -0.55 8.25 8.33 1pguA1 ILE 512 HA 0.12 0.31 1.04 -0.75 4.18 4.90 1pguA1 ILE 512 HB 0.09 0.03 -0.03 -0.04 1.89 1.93 1pguA1 ILE 512 HG12 0.10 -0.04 -0.20 -0.04 1.49 1.31 1pguA1 ILE 512 HG13 0.05 0.01 -0.47 -0.04 1.21 0.76 1pguA1 ILE 512 HG23 0.27 -0.02 -0.30 -0.04 0.93 0.83 1pguA1 ILE 512 HD13 0.10 0.00 -0.17 -0.04 0.88 0.77 1pguA1 LEU 513 H 0.12 0.65 0.34 -0.55 8.37 8.94 1pguA1 LEU 513 HA -0.20 0.22 1.03 -0.75 4.35 4.66 1pguA1 LEU 513 HB2 0.01 0.00 0.03 -0.04 1.64 1.64 1pguA1 LEU 513 HB3 -0.44 -0.03 -0.03 -0.04 1.64 1.11 1pguA1 LEU 513 HG 0.02 -0.07 -0.27 -0.04 1.64 1.28 1pguA1 LEU 513 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1pguA1 LEU 513 HD23 -0.11 0.03 -0.01 -0.04 0.89 0.76 1pguA1 LEU 514 H -0.47 0.55 0.31 -0.55 8.37 8.21 1pguA1 LEU 514 HA 0.01 0.22 0.98 -0.75 4.35 4.80 1pguA1 LEU 514 HB2 -1.20 0.04 -0.01 -0.04 1.64 0.43 1pguA1 LEU 514 HB3 -0.63 -0.08 0.20 -0.04 1.64 1.09 1pguA1 LEU 514 HG -0.42 0.04 -0.10 -0.04 1.64 1.12 1pguA1 LEU 514 HD13 -0.14 0.00 -0.32 -0.04 0.93 0.43 1pguA1 LEU 514 HD23 0.38 0.01 -0.15 -0.04 0.89 1.09 1pguA1 TYR 515 H 0.35 0.74 0.32 -0.55 8.29 9.15 1pguA1 TYR 515 HA 0.02 0.12 1.09 -0.75 4.56 5.03 1pguA1 TYR 515 HB2 0.08 -0.03 -0.05 -0.04 3.06 3.02 1pguA1 TYR 515 HB3 0.05 0.05 -0.23 -0.04 2.98 2.80 1pguA1 TYR 515 HD2 0.04 0.10 -0.25 -0.04 7.15 6.99 1pguA1 TYR 515 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.71 1pguA1 ASP 516 H 0.16 0.89 0.26 -0.55 8.40 9.16 1pguA1 ASP 516 HA 0.15 0.16 0.75 -0.75 4.63 4.94 1pguA1 ASP 516 HB2 0.10 0.07 0.05 -0.04 2.71 2.90 1pguA1 ASP 516 HB3 0.05 -0.10 0.18 -0.04 2.70 2.78 1pguA1 LEU 517 H -0.03 0.62 0.24 -0.55 8.37 8.66 1pguA1 LEU 517 HA 0.02 0.03 0.24 -0.75 4.35 3.90 1pguA1 LEU 517 HB2 -0.08 -0.07 -0.23 -0.04 1.64 1.22 1pguA1 LEU 517 HB3 -0.15 0.15 0.08 -0.04 1.64 1.67 1pguA1 LEU 517 HG -0.07 -0.04 -0.11 -0.04 1.64 1.38 1pguA1 LEU 517 HD13 -0.42 0.03 -0.09 -0.04 0.93 0.41 1pguA1 LEU 517 HD23 -0.36 0.01 -0.38 -0.04 0.89 0.11 1pguA1 GLN 518 H -0.12 0.16 -0.02 -0.55 8.47 7.94 1pguA1 GLN 518 HA -0.19 0.11 0.36 -0.75 4.36 3.89 1pguA1 GLN 518 HB2 -0.12 0.01 0.12 -0.04 2.15 2.13 1pguA1 GLN 518 HB3 -0.10 -0.02 0.03 -0.04 2.02 1.89 1pguA1 GLN 518 HG2 -0.07 -0.01 0.00 -0.04 2.40 2.27 1pguA1 GLN 518 HG3 -0.09 0.02 -0.06 -0.04 2.39 2.22 1pguA1 GLN 518 HE21 -0.07 -0.00 0.00 -0.04 6.97 6.86 1pguA1 GLN 518 HE22 -0.10 -0.00 0.02 -0.04 7.69 7.57 1pguA1 SER 519 H -0.07 0.04 -0.24 -0.55 8.46 7.64 1pguA1 SER 519 HA -0.10 0.20 0.68 -0.75 4.49 4.52 1pguA1 SER 519 HB2 -0.04 0.03 0.10 -0.04 3.95 4.01 1pguA1 SER 519 HB3 -0.05 -0.02 0.02 -0.04 3.93 3.84 1pguA1 ARG 520 H -0.06 0.24 -0.45 -0.55 8.46 7.64 1pguA1 ARG 520 HA 0.07 0.06 0.27 -0.75 4.34 4.00 1pguA1 ARG 520 HB2 0.07 -0.20 0.31 -0.04 1.90 2.04 1pguA1 ARG 520 HB3 -0.02 0.08 -0.00 -0.04 1.80 1.82 1pguA1 ARG 520 HG2 -0.09 0.26 -0.80 -0.04 1.67 1.00 1pguA1 ARG 520 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 1pguA1 ARG 520 HD2 -0.57 -0.00 -0.12 -0.04 3.22 2.48 1pguA1 ARG 520 HD3 -0.39 0.09 -0.20 -0.04 3.22 2.68 1pguA1 GLU 521 H 0.06 0.08 -0.27 -0.55 8.60 7.92 1pguA1 GLU 521 HA 0.07 0.13 0.83 -0.75 4.29 4.57 1pguA1 GLU 521 HB2 0.00 0.15 -0.10 -0.04 2.09 2.10 1pguA1 GLU 521 HB3 0.01 -0.06 -0.09 -0.04 1.99 1.81 1pguA1 GLU 521 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.28 1pguA1 GLU 521 HG3 -0.01 -0.08 0.10 -0.04 2.34 2.31 1pguA1 VAL 522 H -0.04 0.16 0.12 -0.55 8.24 7.92 1pguA1 VAL 522 HA -0.36 0.09 0.54 -0.75 4.13 3.65 1pguA1 VAL 522 HB -0.15 -0.00 0.09 -0.04 2.12 2.02 1pguA1 VAL 522 HG13 -0.29 0.01 -0.27 -0.04 0.97 0.37 1pguA1 VAL 522 HG23 -0.35 0.01 -0.03 -0.04 0.95 0.54 1pguA1 LYS 523 H -0.16 0.71 0.45 -0.55 8.42 8.86 1pguA1 LYS 523 HA -0.06 0.13 0.72 -0.75 4.32 4.36 1pguA1 LYS 523 HB2 0.07 -0.08 -0.08 -0.04 1.87 1.74 1pguA1 LYS 523 HB3 -0.13 0.00 -0.07 -0.04 1.79 1.55 1pguA1 LYS 523 HG2 -0.06 0.05 0.04 -0.04 1.46 1.45 1pguA1 LYS 523 HG3 0.06 -0.03 0.02 -0.04 1.46 1.46 1pguA1 LYS 523 HD2 0.33 -0.07 -0.09 -0.04 1.69 1.82 1pguA1 LYS 523 HD3 -0.21 0.01 -0.11 -0.04 1.68 1.33 1pguA1 LYS 523 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1pguA1 LYS 523 HE3 -0.01 0.09 -0.02 -0.04 2.99 3.00 1pguA1 THR 524 H -0.33 0.32 0.17 -0.55 8.28 7.90 1pguA1 THR 524 HA -0.23 0.11 0.47 -0.75 4.39 3.99 1pguA1 THR 524 HB -0.29 0.25 -0.01 -0.04 4.32 4.23 1pguA1 THR 524 HG23 -0.94 -0.00 -0.01 -0.04 1.22 0.22 1pguA1 SER 525 H -0.19 0.23 0.12 -0.55 8.46 8.06 1pguA1 SER 525 HA -0.22 0.22 0.90 -0.75 4.49 4.64 1pguA1 SER 525 HB2 -0.10 0.06 0.16 -0.04 3.95 4.03 1pguA1 SER 525 HB3 -0.16 -0.02 -0.02 -0.04 3.93 3.68 1pguA1 ARG 526 H -0.23 -0.01 -0.04 -0.55 8.46 7.63 1pguA1 ARG 526 HA -0.00 0.14 0.54 -0.75 4.34 4.27 1pguA1 ARG 526 HB2 -0.05 -0.07 0.10 -0.04 1.90 1.84 1pguA1 ARG 526 HB3 -0.02 0.03 0.06 -0.04 1.80 1.82 1pguA1 ARG 526 HG2 0.04 -0.02 -0.00 -0.04 1.67 1.65 1pguA1 ARG 526 HG3 0.09 0.10 -0.05 -0.04 1.67 1.77 1pguA1 ARG 526 HD2 0.02 0.05 0.08 -0.04 3.22 3.33 1pguA1 ARG 526 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 1pguA1 TRP 527 H -0.15 -0.05 -0.19 -0.55 7.97 7.04 1pguA1 TRP 527 HA -0.06 0.13 0.37 -0.75 4.62 4.30 1pguA1 TRP 527 HB2 -0.38 0.07 0.01 -0.04 3.23 2.89 1pguA1 TRP 527 HB3 -1.17 0.06 -0.07 -0.04 3.23 2.01 1pguA1 TRP 527 HD1 -0.03 0.22 -0.01 -0.04 7.22 7.36 1pguA1 TRP 527 HE1 -0.02 0.54 -0.10 -0.04 10.20 10.58 1pguA1 TRP 527 HE3 -0.39 0.02 -0.24 -0.04 7.59 6.95 1pguA1 TRP 527 HZ2 -0.12 -0.02 -0.51 -0.04 7.44 6.75 1pguA1 TRP 527 HZ3 -0.16 -0.05 -0.21 -0.04 7.13 6.67 1pguA1 TRP 527 HH2 -0.35 -0.04 -0.20 -0.04 7.19 6.56 1pguA1 ALA 528 H 0.37 0.10 0.17 -0.55 8.40 8.50 1pguA1 ALA 528 HA 0.22 -0.01 0.41 -0.75 4.34 4.20 1pguA1 ALA 528 HB3 0.32 0.01 0.06 -0.04 1.41 1.76 1pguA1 PHE 529 H 0.29 0.04 0.18 -0.55 8.34 8.30 1pguA1 PHE 529 HA 0.05 0.17 0.50 -0.75 4.62 4.59 1pguA1 PHE 529 HB2 0.04 0.05 0.12 -0.04 3.15 3.31 1pguA1 PHE 529 HB3 0.04 -0.02 0.08 -0.04 3.06 3.12 1pguA1 PHE 529 HD2 0.02 0.05 -0.15 -0.04 7.28 7.16 1pguA1 PHE 529 HE2 0.01 0.01 -0.06 -0.04 7.38 7.31 1pguA1 PHE 529 HZ 0.01 0.04 -0.07 -0.04 7.32 7.26 1pguA1 ARG 530 H -0.69 0.40 0.25 -0.55 8.46 7.86 1pguA1 ARG 530 HA -0.19 0.27 1.02 -0.75 4.34 4.68 1pguA1 ARG 530 HB2 -0.33 0.11 0.11 -0.04 1.90 1.75 1pguA1 ARG 530 HB3 -0.37 -0.10 0.03 -0.04 1.80 1.33 1pguA1 ARG 530 HG2 -0.30 0.05 -0.26 -0.04 1.67 1.11 1pguA1 ARG 530 HG3 -0.15 0.18 -0.16 -0.04 1.67 1.50 1pguA1 ARG 530 HD2 -0.77 -0.10 -0.11 -0.04 3.22 2.20 1pguA1 ARG 530 HD3 -2.26 -0.04 -0.16 -0.04 3.22 0.71 1pguA1 THR 531 H -1.72 0.04 0.00 -0.55 8.28 6.05 1pguA1 THR 531 HA -0.27 -0.01 0.30 -0.75 4.39 3.65 1pguA1 THR 531 HB -0.06 0.17 0.14 -0.04 4.32 4.52 1pguA1 THR 531 HG23 0.08 -0.01 0.07 -0.04 1.22 1.32 1pguA1 SER 532 H -0.37 0.16 -0.10 -0.55 8.46 7.60 1pguA1 SER 532 HA -0.10 0.03 0.47 -0.75 4.49 4.13 1pguA1 SER 532 HB2 -0.14 0.29 -0.05 -0.04 3.95 4.01 1pguA1 SER 532 HB3 -0.21 -0.01 -0.17 -0.04 3.93 3.50 1pguA1 LYS 533 H -0.07 0.11 0.12 -0.55 8.42 8.03 1pguA1 LYS 533 HA -0.04 0.14 0.05 -0.75 4.32 3.72 1pguA1 LYS 533 HB2 -0.01 0.12 0.15 -0.04 1.87 2.08 1pguA1 LYS 533 HB3 -0.03 -0.09 0.10 -0.04 1.79 1.73 1pguA1 LYS 533 HG2 -0.01 -0.02 -0.41 -0.04 1.46 0.98 1pguA1 LYS 533 HG3 0.01 0.04 -0.14 -0.04 1.46 1.33 1pguA1 LYS 533 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1pguA1 LYS 533 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1pguA1 LYS 533 HE2 0.03 0.14 -0.05 -0.04 2.99 3.06 1pguA1 LYS 533 HE3 0.03 -0.01 0.00 -0.04 2.99 2.98 1pguA1 ILE 534 H -0.01 0.36 0.08 -0.55 8.25 8.13 1pguA1 ILE 534 HA -0.07 0.14 0.84 -0.75 4.18 4.33 1pguA1 ILE 534 HB 0.05 -0.08 -0.01 -0.04 1.89 1.82 1pguA1 ILE 534 HG12 0.02 -0.04 -0.17 -0.04 1.49 1.26 1pguA1 ILE 534 HG13 -0.07 0.05 -0.15 -0.04 1.21 1.00 1pguA1 ILE 534 HG23 0.02 0.00 -0.20 -0.04 0.93 0.71 1pguA1 ILE 534 HD13 -0.03 -0.07 -0.11 -0.04 0.88 0.63 1pguA1 ASN 535 H -0.10 0.53 0.29 -0.55 8.53 8.71 1pguA1 ASN 535 HA -0.02 0.23 0.91 -0.75 4.76 5.13 1pguA1 ASN 535 HB2 -0.12 0.15 -0.05 -0.04 2.88 2.82 1pguA1 ASN 535 HB3 -0.10 0.08 0.13 -0.04 2.79 2.87 1pguA1 ASN 535 HD21 -0.05 -0.11 -0.11 -0.04 7.03 6.71 1pguA1 ASN 535 HD22 -0.07 0.34 -0.21 -0.04 7.74 7.76 1pguA1 ALA 536 H -0.21 0.24 0.14 -0.55 8.40 8.03 1pguA1 ALA 536 HA -1.43 0.16 0.63 -0.75 4.34 2.94 1pguA1 ALA 536 HB3 -0.31 0.05 -0.24 -0.04 1.41 0.87 1pguA1 ILE 537 H -0.29 0.34 0.12 -0.55 8.25 7.86 1pguA1 ILE 537 HA -0.01 0.33 0.85 -0.75 4.18 4.60 1pguA1 ILE 537 HB 0.42 -0.03 -0.12 -0.04 1.89 2.12 1pguA1 ILE 537 HG12 0.11 0.08 -0.24 -0.04 1.49 1.40 1pguA1 ILE 537 HG13 0.22 -0.12 -0.79 -0.04 1.21 0.48 1pguA1 ILE 537 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.66 1pguA1 ILE 537 HD13 0.28 -0.04 -0.39 -0.04 0.88 0.69 1pguA1 SER 538 H 0.03 0.69 0.16 -0.55 8.46 8.80 1pguA1 SER 538 HA 0.32 0.10 0.80 -0.75 4.49 4.95 1pguA1 SER 538 HB2 0.15 0.22 -0.22 -0.04 3.95 4.06 1pguA1 SER 538 HB3 0.17 -0.09 -0.15 -0.04 3.93 3.81 1pguA1 TRP 539 H 0.60 0.14 0.10 -0.55 7.97 8.27 1pguA1 TRP 539 HA 0.12 0.10 0.67 -0.75 4.62 4.76 1pguA1 TRP 539 HB2 0.09 -0.01 0.13 -0.04 3.23 3.39 1pguA1 TRP 539 HB3 0.04 0.08 0.01 -0.04 3.23 3.31 1pguA1 TRP 539 HD1 0.17 0.05 -0.11 -0.04 7.22 7.29 1pguA1 TRP 539 HE1 0.19 0.17 -0.30 -0.04 10.20 10.21 1pguA1 TRP 539 HE3 0.10 0.08 -0.07 -0.04 7.59 7.65 1pguA1 TRP 539 HZ2 0.24 -0.04 -0.23 -0.04 7.44 7.36 1pguA1 TRP 539 HZ3 0.08 0.02 -0.23 -0.04 7.13 6.97 1pguA1 TRP 539 HH2 -0.02 -0.00 -0.15 -0.04 7.19 6.97 1pguA1 LYS 540 H -0.11 0.51 0.29 -0.55 8.42 8.56 1pguA1 LYS 540 HA -1.96 0.11 0.54 -0.75 4.32 2.25 1pguA1 LYS 540 HB2 -1.66 -0.06 0.03 -0.04 1.87 0.14 1pguA1 LYS 540 HB3 -0.48 -0.08 0.17 -0.04 1.79 1.36 1pguA1 LYS 540 HG2 -0.54 0.02 -0.36 -0.04 1.46 0.54 1pguA1 LYS 540 HG3 -1.43 0.12 0.08 -0.04 1.46 0.19 1pguA1 LYS 540 HD2 -0.75 -0.06 0.00 -0.04 1.69 0.84 1pguA1 LYS 540 HD3 -0.32 -0.17 -0.00 -0.04 1.68 1.14 1pguA1 LYS 540 HE2 -0.18 -0.11 -0.01 -0.04 2.99 2.65 1pguA1 LYS 540 HE3 -0.26 0.48 0.17 -0.04 2.99 3.33 1pguA1 PRO 541 HA -0.07 0.02 0.63 -0.51 4.44 4.51 1pguA1 PRO 541 HB2 -0.02 0.09 0.02 -0.04 2.28 2.33 1pguA1 PRO 541 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 1pguA1 PRO 541 HG2 -0.07 -0.04 -0.06 -0.04 2.03 1.82 1pguA1 PRO 541 HG3 0.06 0.07 -0.07 -0.04 2.03 2.04 1pguA1 PRO 541 HD2 -0.82 0.08 0.22 -0.04 3.68 3.12 1pguA1 PRO 541 HD3 -0.27 0.26 0.24 -0.04 3.65 3.84 1pguA1 ALA 542 H -0.03 0.05 0.13 -0.55 8.40 8.00 1pguA1 ALA 542 HA -0.05 0.12 0.43 -0.75 4.34 4.08 1pguA1 ALA 542 HB3 -0.01 0.01 -0.13 -0.04 1.41 1.24 1pguA1 GLU 543 H -0.01 0.12 0.09 -0.55 8.60 8.26 1pguA1 GLU 543 HA 0.01 0.11 0.22 -0.75 4.29 3.88 1pguA1 GLU 543 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1pguA1 GLU 543 HB3 0.01 -0.00 0.13 -0.04 1.99 2.08 1pguA1 GLU 543 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 1pguA1 GLU 543 HG3 0.02 -0.02 0.06 -0.04 2.34 2.35 1pguA1 GLU 550 HA 0.01 -0.06 0.27 -0.75 4.29 3.76 1pguA1 GLU 550 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 1pguA1 GLU 550 HB3 0.02 0.04 -0.02 -0.04 1.99 2.00 1pguA1 GLU 550 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 1pguA1 GLU 550 HG3 0.02 -0.25 0.11 -0.04 2.34 2.18 1pguA1 ILE 551 H 0.01 0.06 0.14 -0.55 8.25 7.91 1pguA1 ILE 551 HA 0.01 0.12 0.40 -0.75 4.18 3.96 1pguA1 ILE 551 HB 0.01 -0.04 0.08 -0.04 1.89 1.89 1pguA1 ILE 551 HG12 0.01 0.07 0.05 -0.04 1.49 1.58 1pguA1 ILE 551 HG13 0.01 -0.04 0.11 -0.04 1.21 1.25 1pguA1 ILE 551 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.88 1pguA1 ILE 551 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 1pguA1 GLU 552 H 0.03 -0.01 -0.23 -0.55 8.60 7.85 1pguA1 GLU 552 HA 0.06 -0.08 0.36 -0.75 4.29 3.87 1pguA1 GLU 552 HB2 0.06 0.04 0.00 -0.04 2.09 2.15 1pguA1 GLU 552 HB3 0.09 0.06 -0.02 -0.04 1.99 2.08 1pguA1 GLU 552 HG2 0.04 -0.02 0.02 -0.04 2.34 2.35 1pguA1 GLU 552 HG3 0.03 -0.09 0.05 -0.04 2.34 2.29 1pguA1 GLU 553 H 0.12 -0.04 0.20 -0.55 8.60 8.33 1pguA1 GLU 553 HA 0.17 0.15 0.41 -0.75 4.29 4.27 1pguA1 GLU 553 HB2 0.33 -0.08 0.10 -0.04 2.09 2.40 1pguA1 GLU 553 HB3 0.42 0.02 0.01 -0.04 1.99 2.40 1pguA1 GLU 553 HG2 0.04 0.11 0.09 -0.04 2.34 2.54 1pguA1 GLU 553 HG3 0.03 0.08 0.15 -0.04 2.34 2.56 1pguA1 ASP 554 H 0.23 0.18 0.12 -0.55 8.40 8.38 1pguA1 ASP 554 HA 0.19 -0.01 0.67 -0.75 4.63 4.72 1pguA1 ASP 554 HB2 0.10 0.18 -0.21 -0.04 2.71 2.73 1pguA1 ASP 554 HB3 0.06 0.05 0.08 -0.04 2.70 2.85 1pguA1 LEU 555 H 0.02 0.18 0.17 -0.55 8.37 8.20 1pguA1 LEU 555 HA -0.04 0.43 0.69 -0.75 4.35 4.67 1pguA1 LEU 555 HB2 -0.11 -0.01 0.14 -0.04 1.64 1.63 1pguA1 LEU 555 HB3 0.02 0.00 -0.05 -0.04 1.64 1.57 1pguA1 LEU 555 HG 0.01 0.03 -0.04 -0.04 1.64 1.60 1pguA1 LEU 555 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.73 1pguA1 LEU 555 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.79 1pguA1 VAL 556 H -0.21 0.57 0.18 -0.55 8.24 8.24 1pguA1 VAL 556 HA -0.25 0.12 0.87 -0.75 4.13 4.12 1pguA1 VAL 556 HB -0.65 -0.04 0.01 -0.04 2.12 1.40 1pguA1 VAL 556 HG13 -0.58 -0.00 -0.30 -0.04 0.97 0.04 1pguA1 VAL 556 HG23 -1.16 0.02 -0.35 -0.04 0.95 -0.58 1pguA1 ALA 557 H 0.24 0.55 0.19 -0.55 8.40 8.84 1pguA1 ALA 557 HA -0.10 0.09 0.58 -0.75 4.34 4.16 1pguA1 ALA 557 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.28 1pguA1 THR 558 H -0.17 0.40 0.22 -0.55 8.28 8.18 1pguA1 THR 558 HA -0.10 0.29 0.96 -0.75 4.39 4.78 1pguA1 THR 558 HB -0.02 0.04 0.03 -0.04 4.32 4.32 1pguA1 THR 558 HG23 -0.02 -0.00 -0.29 -0.04 1.22 0.87 1pguA1 GLY 559 H -0.15 0.47 0.22 -0.55 8.43 8.42 1pguA1 GLY 559 HA2 -0.16 0.31 1.06 -0.51 4.01 4.71 1pguA1 GLY 559 HA3 -0.14 0.01 0.19 -0.51 4.01 3.56 1pguA1 SER 560 H -0.16 0.47 0.27 -0.55 8.46 8.50 1pguA1 SER 560 HA -0.12 0.24 1.11 -0.75 4.49 4.97 1pguA1 SER 560 HB2 -0.19 -0.00 -0.05 -0.04 3.95 3.66 1pguA1 SER 560 HB3 -0.23 0.08 -0.16 -0.04 3.93 3.58 1pguA1 LEU 561 H -0.09 0.75 0.18 -0.55 8.37 8.66 1pguA1 LEU 561 HA -0.06 0.09 0.38 -0.75 4.35 4.00 1pguA1 LEU 561 HB2 -0.05 0.08 0.11 -0.04 1.64 1.75 1pguA1 LEU 561 HB3 -0.07 -0.08 0.09 -0.04 1.64 1.54 1pguA1 LEU 561 HG -0.04 -0.04 -0.07 -0.04 1.64 1.45 1pguA1 LEU 561 HD13 -0.03 0.02 0.08 -0.04 0.93 0.96 1pguA1 LEU 561 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.85 1pguA1 ASP 562 H -0.12 0.12 -0.38 -0.55 8.40 7.48 1pguA1 ASP 562 HA -0.06 0.15 0.51 -0.75 4.63 4.48 1pguA1 ASP 562 HB2 -0.08 0.00 0.19 -0.04 2.71 2.79 1pguA1 ASP 562 HB3 -0.10 0.09 0.09 -0.04 2.70 2.75 1pguA1 THR 563 H -0.06 0.33 -0.69 -0.55 8.28 7.32 1pguA1 THR 563 HA -0.01 0.01 0.36 -0.75 4.39 3.99 1pguA1 THR 563 HB -0.01 -0.13 0.01 -0.04 4.32 4.15 1pguA1 THR 563 HG23 -0.03 -0.04 -0.31 -0.04 1.22 0.80 1pguA1 ASN 564 H -0.12 0.08 -0.34 -0.55 8.53 7.60 1pguA1 ASN 564 HA -0.09 0.21 0.98 -0.75 4.76 5.11 1pguA1 ASN 564 HB2 -0.26 0.02 -0.08 -0.04 2.88 2.51 1pguA1 ASN 564 HB3 0.08 0.03 -0.07 -0.04 2.79 2.79 1pguA1 ASN 564 HD21 -0.04 0.05 -0.01 -0.04 7.03 6.99 1pguA1 ASN 564 HD22 -0.15 0.04 -0.06 -0.04 7.74 7.52 1pguA1 ILE 565 H -0.11 0.49 0.23 -0.55 8.25 8.31 1pguA1 ILE 565 HA -0.18 0.36 1.01 -0.75 4.18 4.62 1pguA1 ILE 565 HB -0.50 -0.02 0.17 -0.04 1.89 1.50 1pguA1 ILE 565 HG12 -0.24 0.03 -0.15 -0.04 1.49 1.10 1pguA1 ILE 565 HG13 -0.26 -0.05 -0.29 -0.04 1.21 0.58 1pguA1 ILE 565 HG23 -0.42 -0.00 -0.24 -0.04 0.93 0.23 1pguA1 ILE 565 HD13 -0.68 -0.00 -0.16 -0.04 0.88 0.00 1pguA1 PHE 566 H -0.10 0.68 0.25 -0.55 8.34 8.61 1pguA1 PHE 566 HA -0.39 0.16 0.88 -0.75 4.62 4.52 1pguA1 PHE 566 HB2 -0.45 0.02 0.04 -0.04 3.15 2.72 1pguA1 PHE 566 HB3 -1.10 0.02 -0.16 -0.04 3.06 1.78 1pguA1 PHE 566 HD2 -0.30 -0.02 -0.52 -0.04 7.28 6.40 1pguA1 PHE 566 HE2 -0.09 -0.01 -0.15 -0.04 7.38 7.09 1pguA1 PHE 566 HZ -0.08 0.00 -0.09 -0.04 7.32 7.11 1pguA1 ILE 567 H -0.35 0.83 0.25 -0.55 8.25 8.43 1pguA1 ILE 567 HA -0.24 0.19 0.85 -0.75 4.18 4.23 1pguA1 ILE 567 HB -0.16 -0.06 0.21 -0.04 1.89 1.84 1pguA1 ILE 567 HG12 -0.12 -0.07 -0.16 -0.04 1.49 1.10 1pguA1 ILE 567 HG13 -0.22 0.08 -0.15 -0.04 1.21 0.89 1pguA1 ILE 567 HG23 0.04 0.01 -0.22 -0.04 0.93 0.71 1pguA1 ILE 567 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.67 1pguA1 TYR 568 H -0.42 0.54 0.21 -0.55 8.29 8.07 1pguA1 TYR 568 HA -0.45 0.26 0.71 -0.75 4.56 4.33 1pguA1 TYR 568 HB2 -1.94 -0.04 0.00 -0.04 3.06 1.04 1pguA1 TYR 568 HB3 -2.34 -0.01 0.04 -0.04 2.98 0.62 1pguA1 TYR 568 HD2 -0.59 0.09 -0.03 -0.04 7.15 6.59 1pguA1 TYR 568 HE2 -0.03 -0.04 -0.07 -0.04 6.85 6.67 1pguA1 SER 569 H 0.03 0.33 0.04 -0.55 8.46 8.31 1pguA1 SER 569 HA 0.08 0.19 0.77 -0.75 4.49 4.79 1pguA1 SER 569 HB2 0.03 0.08 -0.20 -0.04 3.95 3.81 1pguA1 SER 569 HB3 0.12 0.46 -0.12 -0.04 3.93 4.34 1pguA1 VAL 570 H 0.21 0.36 0.10 -0.55 8.24 8.36 1pguA1 VAL 570 HA 0.20 0.07 0.41 -0.75 4.13 4.06 1pguA1 VAL 570 HB 0.12 0.03 0.10 -0.04 2.12 2.34 1pguA1 VAL 570 HG13 -0.18 -0.01 -0.16 -0.04 0.97 0.58 1pguA1 VAL 570 HG23 0.19 0.05 -0.10 -0.04 0.95 1.05 1pguA1 LYS 571 H 0.11 0.01 -0.08 -0.55 8.42 7.91 1pguA1 LYS 571 HA 0.06 0.11 0.51 -0.75 4.32 4.24 1pguA1 LYS 571 HB2 0.07 -0.04 0.04 -0.04 1.87 1.90 1pguA1 LYS 571 HB3 0.05 0.03 -0.04 -0.04 1.79 1.78 1pguA1 LYS 571 HG2 0.06 0.00 -0.01 -0.04 1.46 1.47 1pguA1 LYS 571 HG3 0.08 -0.01 -0.00 -0.04 1.46 1.49 1pguA1 LYS 571 HD2 0.05 0.02 -0.04 -0.04 1.69 1.69 1pguA1 LYS 571 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.65 1pguA1 LYS 571 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 1pguA1 LYS 571 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.94 1pguA1 ARG 572 H 0.11 -0.00 -0.36 -0.55 8.46 7.65 1pguA1 ARG 572 HA 0.07 0.19 0.81 -0.75 4.34 4.66 1pguA1 ARG 572 HB2 0.06 -0.03 0.11 -0.04 1.90 2.00 1pguA1 ARG 572 HB3 0.05 0.06 0.11 -0.04 1.80 1.99 1pguA1 ARG 572 HG2 0.04 0.10 -0.11 -0.04 1.67 1.65 1pguA1 ARG 572 HG3 0.04 -0.10 -0.25 -0.04 1.67 1.32 1pguA1 ARG 572 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 1pguA1 ARG 572 HD3 0.03 0.02 -0.00 -0.04 3.22 3.22 1pguA1 PRO 573 HA 0.55 0.16 0.22 -0.51 4.44 4.86 1pguA1 PRO 573 HB2 0.08 -0.00 0.04 -0.04 2.28 2.35 1pguA1 PRO 573 HB3 0.06 -0.16 0.03 -0.04 2.02 1.90 1pguA1 PRO 573 HG2 -0.04 -0.03 0.02 -0.04 2.03 1.95 1pguA1 PRO 573 HG3 0.02 0.12 -0.02 -0.04 2.03 2.11 1pguA1 PRO 573 HD2 0.06 0.06 0.01 -0.04 3.68 3.77 1pguA1 PRO 573 HD3 0.07 0.21 -0.76 -0.04 3.65 3.14 1pguA1 LYS 575 HA -0.02 -0.12 0.32 -0.75 4.32 3.75 1pguA1 LYS 575 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 1pguA1 LYS 575 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 1pguA1 LYS 575 HG2 -0.04 -0.00 -0.45 -0.04 1.46 0.92 1pguA1 LYS 575 HG3 -0.04 -0.00 -0.09 -0.04 1.46 1.29 1pguA1 LYS 575 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1pguA1 LYS 575 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 1pguA1 LYS 575 HE2 -0.03 0.05 -0.12 -0.04 2.99 2.84 1pguA1 LYS 575 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1pguA1 ILE 576 H -0.11 0.15 0.15 -0.55 8.25 7.89 1pguA1 ILE 576 HA -0.23 0.35 0.97 -0.75 4.18 4.51 1pguA1 ILE 576 HB -0.35 -0.06 0.02 -0.04 1.89 1.45 1pguA1 ILE 576 HG12 -0.06 0.09 -0.16 -0.04 1.49 1.33 1pguA1 ILE 576 HG13 -0.04 -0.03 -0.29 -0.04 1.21 0.81 1pguA1 ILE 576 HG23 -0.77 -0.01 -0.26 -0.04 0.93 -0.15 1pguA1 ILE 576 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1pguA1 ILE 577 H -0.28 0.57 0.21 -0.55 8.25 8.21 1pguA1 ILE 577 HA -0.19 0.18 0.87 -0.75 4.18 4.28 1pguA1 ILE 577 HB -0.14 -0.06 0.11 -0.04 1.89 1.76 1pguA1 ILE 577 HG12 -0.08 0.09 -0.21 -0.04 1.49 1.25 1pguA1 ILE 577 HG13 -0.11 0.05 -0.16 -0.04 1.21 0.95 1pguA1 ILE 577 HG23 -0.10 0.03 -0.20 -0.04 0.93 0.62 1pguA1 ILE 577 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1pguA1 LYS 578 H -0.26 0.21 0.16 -0.55 8.42 7.97 1pguA1 LYS 578 HA -0.31 0.38 1.24 -0.75 4.32 4.87 1pguA1 LYS 578 HB2 -0.31 -0.05 -0.00 -0.04 1.87 1.47 1pguA1 LYS 578 HB3 -1.01 -0.02 -0.12 -0.04 1.79 0.60 1pguA1 LYS 578 HG2 -0.37 0.02 0.02 -0.04 1.46 1.10 1pguA1 LYS 578 HG3 -0.24 -0.02 -0.05 -0.04 1.46 1.11 1pguA1 LYS 578 HD2 -0.25 -0.00 -0.03 -0.04 1.69 1.36 1pguA1 LYS 578 HD3 -0.39 -0.02 -0.08 -0.04 1.68 1.15 1pguA1 LYS 578 HE2 -1.47 -0.01 -0.14 -0.04 2.99 1.32 1pguA1 LYS 578 HE3 -0.49 0.06 -0.08 -0.04 2.99 2.44 1pguA1 ALA 579 H -0.19 0.62 0.23 -0.55 8.40 8.51 1pguA1 ALA 579 HA -0.18 0.16 0.77 -0.75 4.34 4.33 1pguA1 ALA 579 HB3 -0.65 0.00 0.01 -0.04 1.41 0.73 1pguA1 LEU 580 H -0.07 0.17 0.05 -0.55 8.37 7.98 1pguA1 LEU 580 HA -0.02 -0.00 0.59 -0.75 4.35 4.16 1pguA1 LEU 580 HB2 -0.02 0.05 0.03 -0.04 1.64 1.66 1pguA1 LEU 580 HB3 -0.01 0.01 0.05 -0.04 1.64 1.66 1pguA1 LEU 580 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 1pguA1 LEU 580 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.89 1pguA1 LEU 580 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 1pguA1 ASN 581 H -0.03 0.11 0.01 -0.55 8.53 8.07 1pguA1 ASN 581 HA -0.03 -0.01 0.24 -0.75 4.76 4.21 1pguA1 ASN 581 HB2 0.00 0.19 0.01 -0.04 2.88 3.04 1pguA1 ASN 581 HB3 -0.02 -0.02 0.10 -0.04 2.79 2.80 1pguA1 ASN 581 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.87 1pguA1 ASN 581 HD22 -0.00 0.11 -0.22 -0.04 7.74 7.59 1pguA1 ALA 582 H -0.05 0.40 -0.06 -0.55 8.40 8.14 1pguA1 ALA 582 HA 0.15 0.10 0.36 -0.75 4.34 4.20 1pguA1 ALA 582 HB3 -0.08 0.01 -0.05 -0.04 1.41 1.25 1pguA1 HIS 583 H 0.02 0.24 -0.09 -0.55 8.41 8.04 1pguA1 HIS 583 HA 0.04 0.18 0.63 -0.75 4.63 4.72 1pguA1 HIS 583 HB2 -0.00 -0.07 -0.36 -0.04 3.26 2.78 1pguA1 HIS 583 HB3 0.01 -0.09 -0.18 -0.04 3.20 2.90 1pguA1 HIS 583 HD2 0.04 -0.04 -0.33 -0.04 6.97 6.59 1pguA1 HIS 583 HE1 0.01 -0.00 -0.56 -0.04 7.75 7.16 1pguA1 LYS 584 H 0.06 0.19 -0.01 -0.55 8.42 8.11 1pguA1 LYS 584 HA -0.02 0.03 0.35 -0.75 4.32 3.93 1pguA1 LYS 584 HB2 -0.06 0.04 0.03 -0.04 1.87 1.84 1pguA1 LYS 584 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 1pguA1 LYS 584 HG2 -0.04 0.02 -0.20 -0.04 1.46 1.20 1pguA1 LYS 584 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 1pguA1 LYS 584 HD2 -0.15 -0.05 -0.03 -0.04 1.69 1.42 1pguA1 LYS 584 HD3 -0.06 -0.08 -0.18 -0.04 1.68 1.32 1pguA1 LYS 584 HE2 -0.15 0.01 0.12 -0.04 2.99 2.93 1pguA1 LYS 584 HE3 -0.12 0.30 0.10 -0.04 2.99 3.23 1pguA1 ASP 585 H -0.02 0.13 0.18 -0.55 8.40 8.14 1pguA1 ASP 585 HA -0.02 0.04 0.37 -0.75 4.63 4.27 1pguA1 ASP 585 HB2 0.01 0.18 -0.01 -0.04 2.71 2.85 1pguA1 ASP 585 HB3 -0.00 -0.01 0.21 -0.04 2.70 2.86 1pguA1 GLY 586 H 0.01 0.34 -0.31 -0.55 8.43 7.92 1pguA1 GLY 586 HA2 -0.02 -0.13 0.40 -0.51 4.01 3.74 1pguA1 GLY 586 HA3 -0.03 0.25 0.90 -0.51 4.01 4.63 1pguA1 VAL 587 H -0.03 0.29 0.05 -0.55 8.24 8.00 1pguA1 VAL 587 HA -0.02 0.08 0.53 -0.75 4.13 3.96 1pguA1 VAL 587 HB -0.07 -0.12 0.00 -0.04 2.12 1.89 1pguA1 VAL 587 HG13 -0.03 0.00 -0.20 -0.04 0.97 0.70 1pguA1 VAL 587 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.74 1pguA1 ASN 588 H -0.18 0.58 0.39 -0.55 8.53 8.77 1pguA1 ASN 588 HA -0.10 0.15 0.73 -0.75 4.76 4.79 1pguA1 ASN 588 HB2 -0.14 -0.05 -0.15 -0.04 2.88 2.50 1pguA1 ASN 588 HB3 -0.10 0.05 -0.04 -0.04 2.79 2.66 1pguA1 ASN 588 HD21 -0.02 -0.14 -0.15 -0.04 7.03 6.68 1pguA1 ASN 588 HD22 -0.07 0.64 -0.13 -0.04 7.74 8.14 1pguA1 ASN 589 H -0.14 0.26 0.16 -0.55 8.53 8.26 1pguA1 ASN 589 HA -0.15 0.24 0.69 -0.75 4.76 4.78 1pguA1 ASN 589 HB2 -0.08 -0.10 -0.18 -0.04 2.88 2.48 1pguA1 ASN 589 HB3 -0.05 0.01 -0.07 -0.04 2.79 2.63 1pguA1 ASN 589 HD21 -0.05 0.34 -0.13 -0.04 7.03 7.16 1pguA1 ASN 589 HD22 -0.05 -0.02 0.07 -0.04 7.74 7.70 1pguA1 LEU 590 H -0.09 0.30 0.09 -0.55 8.37 8.13 1pguA1 LEU 590 HA -0.08 0.39 0.85 -0.75 4.35 4.75 1pguA1 LEU 590 HB2 -0.13 -0.07 -0.24 -0.04 1.64 1.15 1pguA1 LEU 590 HB3 -0.16 -0.00 -0.26 -0.04 1.64 1.17 1pguA1 LEU 590 HG -0.13 0.02 -0.45 -0.04 1.64 1.05 1pguA1 LEU 590 HD13 -0.19 -0.02 -0.52 -0.04 0.93 0.16 1pguA1 LEU 590 HD23 -0.19 0.03 -0.16 -0.04 0.89 0.53 1pguA1 LEU 591 H -0.11 0.60 0.30 -0.55 8.37 8.62 1pguA1 LEU 591 HA 0.11 0.12 0.62 -0.75 4.35 4.44 1pguA1 LEU 591 HB2 0.04 -0.04 -0.17 -0.04 1.64 1.43 1pguA1 LEU 591 HB3 0.11 0.02 -0.09 -0.04 1.64 1.64 1pguA1 LEU 591 HG 0.03 -0.08 -0.64 -0.04 1.64 0.91 1pguA1 LEU 591 HD13 0.07 0.06 -0.38 -0.04 0.93 0.63 1pguA1 LEU 591 HD23 0.13 0.05 0.11 -0.04 0.89 1.13 1pguA1 TRP 592 H 0.38 0.23 0.07 -0.55 7.97 8.10 1pguA1 TRP 592 HA 0.06 0.21 0.99 -0.75 4.62 5.13 1pguA1 TRP 592 HB2 0.08 -0.01 0.17 -0.04 3.23 3.43 1pguA1 TRP 592 HB3 0.06 0.21 0.00 -0.04 3.23 3.46 1pguA1 TRP 592 HD1 0.08 -0.03 -0.30 -0.04 7.22 6.93 1pguA1 TRP 592 HE1 -0.01 0.11 -0.23 -0.04 10.20 10.03 1pguA1 TRP 592 HE3 0.04 0.19 -0.22 -0.04 7.59 7.56 1pguA1 TRP 592 HZ2 -0.06 -0.08 -0.15 -0.04 7.44 7.10 1pguA1 TRP 592 HZ3 0.02 0.02 -0.19 -0.04 7.13 6.94 1pguA1 TRP 592 HH2 -0.03 -0.02 -0.11 -0.04 7.19 6.98 1pguA1 GLU 593 H 0.11 0.33 0.18 -0.55 8.60 8.68 1pguA1 GLU 593 HA 0.13 0.09 0.50 -0.75 4.29 4.25 1pguA1 GLU 593 HB2 0.07 -0.09 0.09 -0.04 2.09 2.12 1pguA1 GLU 593 HB3 0.06 -0.01 0.01 -0.04 1.99 2.01 1pguA1 GLU 593 HG2 0.06 0.07 -0.05 -0.04 2.34 2.38 1pguA1 GLU 593 HG3 0.07 0.00 -0.25 -0.04 2.34 2.12 1pguA1 THR 594 H 0.26 0.38 -0.12 -0.55 8.28 8.25 1pguA1 THR 594 HA 0.13 0.19 0.54 -0.75 4.39 4.49 1pguA1 THR 594 HB 0.12 -0.04 -0.10 -0.04 4.32 4.27 1pguA1 THR 594 HG23 0.12 -0.13 -0.07 -0.04 1.22 1.10 1pguA1 PRO 595 HA -0.01 0.16 0.42 -0.51 4.44 4.50 1pguA1 PRO 595 HB2 0.04 -0.06 -0.04 -0.04 2.28 2.18 1pguA1 PRO 595 HB3 -0.03 0.20 -0.17 -0.04 2.02 1.98 1pguA1 PRO 595 HG2 0.03 -0.05 -0.02 -0.04 2.03 1.95 1pguA1 PRO 595 HG3 0.02 0.12 -0.15 -0.04 2.03 1.98 1pguA1 PRO 595 HD2 0.08 0.06 0.17 -0.04 3.68 3.94 1pguA1 PRO 595 HD3 0.09 0.16 0.15 -0.04 3.65 4.00 1pguA1 SER 596 H 0.18 -0.01 -0.41 -0.55 8.46 7.68 1pguA1 SER 596 HA 0.32 0.31 1.01 -0.75 4.49 5.38 1pguA1 SER 596 HB2 0.13 0.13 0.20 -0.04 3.95 4.36 1pguA1 SER 596 HB3 0.10 -0.01 -0.05 -0.04 3.93 3.94 1pguA1 THR 597 H 0.34 0.33 -0.18 -0.55 8.28 8.22 1pguA1 THR 597 HA 0.09 0.45 1.14 -0.75 4.39 5.33 1pguA1 THR 597 HB 0.04 0.04 -0.01 -0.04 4.32 4.35 1pguA1 THR 597 HG23 0.07 -0.02 -0.23 -0.04 1.22 1.01 1pguA1 LEU 598 H -0.07 0.47 0.21 -0.55 8.37 8.43 1pguA1 LEU 598 HA -0.54 0.17 0.88 -0.75 4.35 4.11 1pguA1 LEU 598 HB2 -0.67 -0.00 -0.04 -0.04 1.64 0.89 1pguA1 LEU 598 HB3 -0.29 -0.03 -0.10 -0.04 1.64 1.19 1pguA1 LEU 598 HG -2.18 0.00 -0.17 -0.04 1.64 -0.74 1pguA1 LEU 598 HD13 -0.58 -0.02 -0.20 -0.04 0.93 0.10 1pguA1 LEU 598 HD23 -0.56 0.06 -0.19 -0.04 0.89 0.16 1pguA1 VAL 599 H -0.14 0.88 0.45 -0.55 8.24 8.87 1pguA1 VAL 599 HA 0.05 0.33 1.18 -0.75 4.13 4.94 1pguA1 VAL 599 HB -0.02 -0.05 0.06 -0.04 2.12 2.07 1pguA1 VAL 599 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 1pguA1 VAL 599 HG23 -0.02 -0.03 -0.11 -0.04 0.95 0.75 1pguA1 SER 600 H 0.16 0.71 0.38 -0.55 8.46 9.16 1pguA1 SER 600 HA 0.03 0.35 1.05 -0.75 4.49 5.16 1pguA1 SER 600 HB2 0.29 0.02 -0.00 -0.04 3.95 4.21 1pguA1 SER 600 HB3 0.20 -0.04 -0.17 -0.04 3.93 3.88 1pguA1 SER 601 H -0.11 0.48 0.33 -0.55 8.46 8.62 1pguA1 SER 601 HA -0.23 0.40 0.96 -0.75 4.49 4.87 1pguA1 SER 601 HB2 -0.16 0.04 0.02 -0.04 3.95 3.81 1pguA1 SER 601 HB3 -0.10 -0.01 -0.17 -0.04 3.93 3.61 1pguA1 GLY 602 H -0.42 0.39 0.24 -0.55 8.43 8.09 1pguA1 GLY 602 HA2 -0.32 0.12 1.17 -0.51 4.01 4.47 1pguA1 GLY 602 HA3 -0.50 -0.02 0.30 -0.51 4.01 3.28 1pguA1 ALA 603 H -0.04 0.77 0.14 -0.55 8.40 8.73 1pguA1 ALA 603 HA 0.01 0.01 0.50 -0.75 4.34 4.10 1pguA1 ALA 603 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 1pguA1 ASP 604 H 0.04 0.02 -0.44 -0.55 8.40 7.48 1pguA1 ASP 604 HA 0.09 0.15 0.48 -0.75 4.63 4.60 1pguA1 ASP 604 HB2 0.20 0.07 0.04 -0.04 2.71 2.98 1pguA1 ASP 604 HB3 0.09 0.07 0.01 -0.04 2.70 2.83 1pguA1 ALA 605 H -0.02 0.33 -0.63 -0.55 8.40 7.53 1pguA1 ALA 605 HA -0.08 -0.04 0.21 -0.75 4.34 3.67 1pguA1 ALA 605 HB3 -0.01 0.03 -0.42 -0.04 1.41 0.97 1pguA1 CYS 606 H 0.05 -0.13 -0.43 -0.55 8.50 7.44 1pguA1 CYS 606 HA -0.00 0.42 0.84 -0.75 4.58 5.08 1pguA1 CYS 606 HB2 0.31 -0.15 -0.13 -0.04 2.97 2.97 1pguA1 CYS 606 HB3 0.09 0.05 -0.13 -0.04 2.97 2.94 1pguA1 ILE 607 H -0.07 0.55 0.25 -0.55 8.25 8.43 1pguA1 ILE 607 HA -0.02 0.30 1.05 -0.75 4.18 4.76 1pguA1 ILE 607 HB -0.30 -0.01 0.12 -0.04 1.89 1.65 1pguA1 ILE 607 HG12 -0.06 -0.01 -0.11 -0.04 1.49 1.27 1pguA1 ILE 607 HG13 -0.03 0.01 -0.42 -0.04 1.21 0.74 1pguA1 ILE 607 HG23 -0.19 -0.01 -0.12 -0.04 0.93 0.57 1pguA1 ILE 607 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1pguA1 LYS 608 H 0.06 0.62 0.30 -0.55 8.42 8.85 1pguA1 LYS 608 HA -0.31 0.32 1.14 -0.75 4.32 4.72 1pguA1 LYS 608 HB2 -0.03 -0.08 -0.00 -0.04 1.87 1.72 1pguA1 LYS 608 HB3 -1.05 0.02 0.03 -0.04 1.79 0.75 1pguA1 LYS 608 HG2 -0.29 0.06 0.02 -0.04 1.46 1.20 1pguA1 LYS 608 HG3 -0.03 -0.11 -0.48 -0.04 1.46 0.80 1pguA1 LYS 608 HD2 -0.27 0.07 -0.07 -0.04 1.69 1.39 1pguA1 LYS 608 HD3 -0.58 -0.04 -0.04 -0.04 1.68 0.98 1pguA1 LYS 608 HE2 -0.18 -0.04 -0.07 -0.04 2.99 2.66 1pguA1 LYS 608 HE3 -0.10 -0.08 -0.11 -0.04 2.99 2.66 1pguA1 ARG 609 H -0.47 0.52 0.36 -0.55 8.46 8.32 1pguA1 ARG 609 HA -0.15 0.25 1.03 -0.75 4.34 4.72 1pguA1 ARG 609 HB2 -0.22 -0.04 0.11 -0.04 1.90 1.71 1pguA1 ARG 609 HB3 -0.13 0.02 -0.05 -0.04 1.80 1.60 1pguA1 ARG 609 HG2 -0.10 0.01 -0.07 -0.04 1.67 1.47 1pguA1 ARG 609 HG3 -0.18 -0.01 -0.21 -0.04 1.67 1.23 1pguA1 ARG 609 HD2 -0.14 0.02 -0.10 -0.04 3.22 2.97 1pguA1 ARG 609 HD3 -0.08 0.00 -0.09 -0.04 3.22 3.01 1pguA1 TRP 610 H 0.12 0.74 0.36 -0.55 7.97 8.64 1pguA1 TRP 610 HA -0.08 0.19 1.13 -0.75 4.62 5.11 1pguA1 TRP 610 HB2 -0.18 -0.11 -0.03 -0.04 3.23 2.87 1pguA1 TRP 610 HB3 -0.11 0.04 -0.09 -0.04 3.23 3.03 1pguA1 TRP 610 HD1 -0.17 0.28 -0.23 -0.04 7.22 7.06 1pguA1 TRP 610 HE1 -0.08 -0.03 -0.19 -0.04 10.20 9.85 1pguA1 TRP 610 HE3 -0.08 -0.01 -0.51 -0.04 7.59 6.95 1pguA1 TRP 610 HZ2 -0.25 0.02 -0.11 -0.04 7.44 7.05 1pguA1 TRP 610 HZ3 -0.08 0.02 -0.09 -0.04 7.13 6.93 1pguA1 TRP 610 HH2 -0.15 0.09 -0.09 -0.04 7.19 7.00 1pguA1 ASN 611 H 0.14 0.66 0.33 -0.55 8.53 9.11 1pguA1 ASN 611 HA 0.09 0.25 0.96 -0.75 4.76 5.31 1pguA1 ASN 611 HB2 0.06 -0.01 0.14 -0.04 2.88 3.04 1pguA1 ASN 611 HB3 0.06 0.02 -0.00 -0.04 2.79 2.83 1pguA1 ASN 611 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.94 1pguA1 ASN 611 HD22 0.02 0.07 -0.08 -0.04 7.74 7.71 1pguA1 VAL 612 H 0.14 0.78 0.28 -0.55 8.24 8.89 1pguA1 VAL 612 HA 0.08 0.25 1.04 -0.75 4.13 4.74 1pguA1 VAL 612 HB 0.35 0.04 0.13 -0.04 2.12 2.60 1pguA1 VAL 612 HG13 0.22 -0.02 -0.14 -0.04 0.97 0.99 1pguA1 VAL 612 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.65 1pguA1 VAL 613 H 0.05 0.61 0.19 -0.55 8.24 8.54 1pguA1 VAL 613 HA 0.05 0.09 0.28 -0.75 4.13 3.80 1pguA1 VAL 613 HB 0.02 -0.12 0.16 -0.04 2.12 2.14 1pguA1 VAL 613 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 1pguA1 VAL 613 HG23 0.03 0.03 -0.05 -0.04 0.95 0.93