============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. HIS 1 0.900 58.415 17.221 9.632 -99.200 -91.000 HIS 7 0.900 55.988 18.219 12.703 -99.200 -91.000 PHE 9 1.000 56.968 19.236 23.946 -99.200 -91.000 PHE 17 1.000 54.220 15.077 23.812 -99.200 -91.000 PHE 25 1.000 52.020 5.738 27.914 -99.200 -91.000 TYR 28 0.840 46.913 1.577 23.188 -99.200 -91.000 PHE 34 1.000 46.472 10.689 38.204 -99.200 -91.000 HIS 37 0.900 48.044 4.880 33.275 -99.200 -91.000 PHE 47 1.000 62.544 10.036 23.311 -99.200 -91.000 HIS 65 0.900 51.874 3.772 15.020 -99.200 -91.000 PHE 68 1.000 51.315 4.078 23.349 -99.200 -91.000 TYR 82 0.840 47.537 -4.183 32.124 -99.200 -91.000 PHE 100 1.000 51.420 -3.403 22.890 -99.200 -91.000 HIS 103 0.900 45.855 -9.013 23.311 -99.200 -91.000 PHE 125 1.000 38.676 24.195 39.450 -99.200 -91.000 HIS 126 0.900 38.884 27.557 44.200 -99.200 -91.000 PHE 132 1.000 38.558 18.210 40.561 -99.200 -91.000 TYR 136 0.840 36.918 13.427 38.974 -99.200 -91.000 TYR 138 0.840 43.722 6.633 36.039 -99.200 -91.000 HIS 144 0.900 33.417 6.311 28.653 -99.200 -91.000 TYR 146 0.840 38.132 0.537 21.052 -99.200 -91.000 PHE 147 1.000 34.716 10.611 23.958 -99.200 -91.000 TYR 148 0.840 40.349 12.007 17.476 -99.200 -91.000 PHE 154 1.000 39.272 19.093 20.899 -99.200 -91.000 PHE 155 1.000 32.585 16.131 25.387 -99.200 -91.000 TYR 159 0.840 32.876 17.553 32.571 -99.200 -91.000 PHE 163 1.000 34.353 21.143 38.406 -99.200 -91.000 PHE 204 1.000 23.119 -1.454 8.526 -99.200 -91.000 PHE 209 1.000 31.204 6.141 6.513 -99.200 -91.000 TRP 212 1.040 24.681 8.529 7.459 -99.200 -91.000 TRP6 212 1.020 26.363 9.928 8.349 -99.200 -91.000 PHE 221 1.000 31.244 20.877 3.797 -99.200 -91.000 PHE 226 1.000 29.031 13.079 -7.631 -99.200 -91.000 HIS 240 0.900 33.751 8.048 10.086 -99.200 -91.000 HIS 245 0.900 42.982 -1.861 12.998 -99.200 -91.000 TYR 261 0.840 41.443 18.368 -0.419 -99.200 -91.000 HIS 286 0.900 34.911 19.223 18.507 -99.200 -91.000 PHE 307 1.000 19.590 13.245 -11.101 -99.200 -91.000 TYR 317 0.840 20.894 2.739 -12.530 -99.200 -91.000 PHE 324 1.000 21.740 8.742 -13.274 -99.200 -91.000 PHE 328 1.000 17.463 10.782 -6.755 -99.200 -91.000 TYR 330 0.840 26.245 17.640 -5.782 -99.200 -91.000 TYR 332 0.840 15.154 14.615 -3.429 -99.200 -91.000 HIS 336 0.900 14.293 19.003 -0.169 -99.200 -91.000 TYR 339 0.840 13.299 16.266 2.475 -99.200 -91.000 TYR 351 0.840 16.184 8.129 -9.633 -99.200 -91.000 HIS 365 0.900 10.069 10.338 -20.605 -99.200 -91.000 TYR 368 0.840 12.711 6.939 -16.525 -99.200 -91.000 PHE 372 1.000 11.741 13.627 -8.902 -99.200 -91.000 PHE 375 1.000 11.616 10.160 -5.097 -99.200 -91.000 PHE 393 1.000 8.208 19.327 24.745 -99.200 -91.000 TYR 399 0.840 5.876 14.253 35.604 -99.200 -91.000 PHE 401 1.000 6.235 14.359 24.366 -99.200 -91.000 TYR 409 0.840 6.629 4.887 22.513 -99.200 -91.000 HIS 438 0.900 16.751 22.934 17.259 -99.200 -91.000 TYR 450 0.840 19.735 15.325 20.511 -99.200 -91.000 HIS 462 0.900 14.376 -7.303 22.154 -99.200 -91.000 PHE 486 1.000 12.422 -0.294 17.048 -99.200 -91.000 TYR 495 0.840 0.838 -7.871 28.849 -99.200 -91.000 PHE 500 1.000 -3.806 -5.242 43.256 -99.200 -91.000 PHE 505 1.000 -0.606 -1.010 40.944 -99.200 -91.000 PHE 507 1.000 1.806 4.413 45.256 -99.200 -91.000 HIS 508 0.900 5.169 2.527 52.606 -99.200 -91.000 HIS 533 0.900 -3.970 -5.513 37.476 -99.200 -91.000 PHE 549 1.000 -0.318 8.305 42.677 -99.200 -91.000 PHE 552 1.000 -2.955 8.038 48.252 -99.200 -91.000 PHE 566 1.000 1.363 9.377 51.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnjA1 HIS 3 HA -0.04 -0.03 0.12 -0.75 4.63 3.93 1gnjA1 HIS 3 HB2 -0.07 -0.01 -0.18 -0.04 3.26 2.95 1gnjA1 HIS 3 HB3 -0.09 -0.09 0.07 -0.04 3.20 3.04 1gnjA1 HIS 3 HD2 -0.21 0.00 0.01 -0.04 6.97 6.73 1gnjA1 HIS 3 HE1 -0.07 0.01 -0.01 -0.04 7.75 7.63 1gnjA1 LYS 4 H 0.08 0.06 0.07 -0.55 8.42 8.07 1gnjA1 LYS 4 HA 0.04 0.07 0.41 -0.75 4.32 4.09 1gnjA1 LYS 4 HB2 0.03 -0.09 0.14 -0.04 1.87 1.91 1gnjA1 LYS 4 HB3 0.02 0.12 -0.05 -0.04 1.79 1.84 1gnjA1 LYS 4 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 1gnjA1 LYS 4 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1gnjA1 LYS 4 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1gnjA1 LYS 4 HD3 0.01 0.02 -0.13 -0.04 1.68 1.54 1gnjA1 LYS 4 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1gnjA1 LYS 4 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1gnjA1 SER 5 H 0.05 0.03 -0.09 -0.55 8.46 7.91 1gnjA1 SER 5 HA 0.06 0.45 1.12 -0.75 4.49 5.37 1gnjA1 SER 5 HB2 -0.00 0.16 -0.07 -0.04 3.95 4.00 1gnjA1 SER 5 HB3 -0.01 -0.14 0.10 -0.04 3.93 3.84 1gnjA1 GLU 6 H 0.09 0.43 0.13 -0.55 8.60 8.71 1gnjA1 GLU 6 HA 0.13 0.11 0.41 -0.75 4.29 4.19 1gnjA1 GLU 6 HB2 0.11 0.13 0.21 -0.04 2.09 2.49 1gnjA1 GLU 6 HB3 0.10 -0.08 -0.02 -0.04 1.99 1.95 1gnjA1 GLU 6 HG2 0.13 0.03 0.05 -0.04 2.34 2.51 1gnjA1 GLU 6 HG3 0.11 0.19 0.06 -0.04 2.34 2.66 1gnjA1 VAL 7 H 0.10 0.27 -0.04 -0.55 8.24 8.03 1gnjA1 VAL 7 HA 0.18 0.02 0.30 -0.75 4.13 3.87 1gnjA1 VAL 7 HB -0.02 0.05 -0.16 -0.04 2.12 1.95 1gnjA1 VAL 7 HG13 0.33 0.00 -0.04 -0.04 0.97 1.22 1gnjA1 VAL 7 HG23 0.07 0.01 0.01 -0.04 0.95 1.00 1gnjA1 ALA 8 H -0.01 0.14 -0.35 -0.55 8.40 7.63 1gnjA1 ALA 8 HA -0.07 0.06 0.26 -0.75 4.34 3.83 1gnjA1 ALA 8 HB3 -0.04 0.05 -0.10 -0.04 1.41 1.27 1gnjA1 HIS 9 H 0.10 0.44 -0.31 -0.55 8.41 8.09 1gnjA1 HIS 9 HA -0.08 0.01 0.36 -0.75 4.63 4.17 1gnjA1 HIS 9 HB2 -0.21 0.09 0.13 -0.04 3.26 3.23 1gnjA1 HIS 9 HB3 -0.08 0.08 0.19 -0.04 3.20 3.34 1gnjA1 HIS 9 HD2 -0.14 -0.00 -0.03 -0.04 6.97 6.75 1gnjA1 HIS 9 HE1 -0.07 0.00 -0.01 -0.04 7.75 7.63 1gnjA1 ARG 10 H 0.06 0.60 0.01 -0.55 8.46 8.58 1gnjA1 ARG 10 HA -0.13 0.03 0.32 -0.75 4.34 3.80 1gnjA1 ARG 10 HB2 0.24 0.03 0.03 -0.04 1.90 2.15 1gnjA1 ARG 10 HB3 0.11 -0.04 -0.05 -0.04 1.80 1.78 1gnjA1 ARG 10 HG2 0.05 0.24 0.06 -0.04 1.67 1.98 1gnjA1 ARG 10 HG3 0.08 -0.09 -0.08 -0.04 1.67 1.54 1gnjA1 ARG 10 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1gnjA1 ARG 10 HD3 -0.10 0.02 -0.05 -0.04 3.22 3.05 1gnjA1 PHE 11 H 0.14 0.64 -0.21 -0.55 8.34 8.36 1gnjA1 PHE 11 HA -0.23 -0.05 0.31 -0.75 4.62 3.89 1gnjA1 PHE 11 HB2 -0.49 0.05 0.04 -0.04 3.15 2.70 1gnjA1 PHE 11 HB3 -0.22 0.16 0.07 -0.04 3.06 3.03 1gnjA1 PHE 11 HD2 -1.16 0.05 -0.15 -0.04 7.28 5.97 1gnjA1 PHE 11 HE2 -0.22 0.00 -0.03 -0.04 7.38 7.09 1gnjA1 PHE 11 HZ -0.11 -0.03 -0.00 -0.04 7.32 7.14 1gnjA1 LYS 12 H 0.09 0.61 -0.16 -0.55 8.42 8.41 1gnjA1 LYS 12 HA 0.02 -0.04 0.43 -0.75 4.32 3.98 1gnjA1 LYS 12 HB2 0.08 0.14 0.22 -0.04 1.87 2.26 1gnjA1 LYS 12 HB3 0.05 -0.05 0.02 -0.04 1.79 1.76 1gnjA1 LYS 12 HG2 0.08 -0.08 0.05 -0.04 1.46 1.47 1gnjA1 LYS 12 HG3 0.09 0.16 0.09 -0.04 1.46 1.77 1gnjA1 LYS 12 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 1gnjA1 LYS 12 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1gnjA1 LYS 12 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1gnjA1 LYS 12 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 1gnjA1 ASP 13 H -0.08 0.57 -0.03 -0.55 8.40 8.31 1gnjA1 ASP 13 HA -0.04 0.21 0.86 -0.75 4.63 4.91 1gnjA1 ASP 13 HB2 -0.03 -0.06 0.21 -0.04 2.71 2.79 1gnjA1 ASP 13 HB3 -0.02 -0.02 0.05 -0.04 2.70 2.68 1gnjA1 LEU 14 H -0.11 0.18 -0.60 -0.55 8.37 7.30 1gnjA1 LEU 14 HA -0.03 0.05 0.85 -0.75 4.35 4.47 1gnjA1 LEU 14 HB2 -0.01 0.44 0.00 -0.04 1.64 2.03 1gnjA1 LEU 14 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.57 1gnjA1 LEU 14 HG 0.02 -0.10 -0.12 -0.04 1.64 1.39 1gnjA1 LEU 14 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1gnjA1 LEU 14 HD23 0.06 -0.03 -0.12 -0.04 0.89 0.76 1gnjA1 GLY 15 H -0.28 0.57 0.13 -0.55 8.43 8.30 1gnjA1 GLY 15 HA2 -0.29 0.08 0.44 -0.51 4.01 3.73 1gnjA1 GLY 15 HA3 -0.14 0.12 0.76 -0.51 4.01 4.25 1gnjA1 GLU 16 H -0.33 0.20 0.15 -0.55 8.60 8.08 1gnjA1 GLU 16 HA -0.42 0.08 0.38 -0.75 4.29 3.57 1gnjA1 GLU 16 HB2 0.02 0.07 0.15 -0.04 2.09 2.28 1gnjA1 GLU 16 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.06 1gnjA1 GLU 16 HG2 0.12 -0.02 -0.19 -0.04 2.34 2.22 1gnjA1 GLU 16 HG3 0.30 0.01 0.02 -0.04 2.34 2.63 1gnjA1 GLU 17 H -0.03 0.12 -0.09 -0.55 8.60 8.06 1gnjA1 GLU 17 HA 0.06 0.05 0.32 -0.75 4.29 3.96 1gnjA1 GLU 17 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 1gnjA1 GLU 17 HB3 0.04 0.05 -0.04 -0.04 1.99 2.00 1gnjA1 GLU 17 HG2 0.02 -0.05 0.06 -0.04 2.34 2.33 1gnjA1 GLU 17 HG3 0.03 0.06 0.01 -0.04 2.34 2.41 1gnjA1 ASN 18 H -0.00 0.18 -0.24 -0.55 8.53 7.92 1gnjA1 ASN 18 HA 0.02 0.04 0.39 -0.75 4.76 4.47 1gnjA1 ASN 18 HB2 0.00 0.22 -0.01 -0.04 2.88 3.05 1gnjA1 ASN 18 HB3 0.01 -0.03 -0.02 -0.04 2.79 2.70 1gnjA1 ASN 18 HD21 0.03 -0.05 0.03 -0.04 7.03 7.00 1gnjA1 ASN 18 HD22 0.01 0.43 0.15 -0.04 7.74 8.28 1gnjA1 PHE 19 H 0.08 0.62 -0.24 -0.55 8.34 8.25 1gnjA1 PHE 19 HA -0.04 -0.01 0.31 -0.75 4.62 4.12 1gnjA1 PHE 19 HB2 -0.22 0.12 -0.01 -0.04 3.15 3.00 1gnjA1 PHE 19 HB3 -0.07 0.06 0.14 -0.04 3.06 3.16 1gnjA1 PHE 19 HD2 0.12 0.03 -0.21 -0.04 7.28 7.18 1gnjA1 PHE 19 HE2 0.15 -0.01 -0.17 -0.04 7.38 7.31 1gnjA1 PHE 19 HZ 0.16 -0.01 -0.10 -0.04 7.32 7.33 1gnjA1 LYS 20 H 0.23 0.72 -0.04 -0.55 8.42 8.78 1gnjA1 LYS 20 HA 0.14 -0.01 0.36 -0.75 4.32 4.05 1gnjA1 LYS 20 HB2 0.12 0.12 0.08 -0.04 1.87 2.15 1gnjA1 LYS 20 HB3 0.11 -0.05 -0.05 -0.04 1.79 1.76 1gnjA1 LYS 20 HG2 0.20 -0.03 -0.04 -0.04 1.46 1.54 1gnjA1 LYS 20 HG3 0.34 -0.01 0.03 -0.04 1.46 1.78 1gnjA1 LYS 20 HD2 0.16 -0.04 -0.07 -0.04 1.69 1.70 1gnjA1 LYS 20 HD3 0.13 0.03 -0.23 -0.04 1.68 1.57 1gnjA1 LYS 20 HE2 0.10 0.02 -0.07 -0.04 2.99 3.00 1gnjA1 LYS 20 HE3 0.10 -0.01 -0.07 -0.04 2.99 2.97 1gnjA1 ALA 21 H 0.04 0.46 -0.29 -0.55 8.40 8.06 1gnjA1 ALA 21 HA 0.03 0.01 0.42 -0.75 4.34 4.04 1gnjA1 ALA 21 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1gnjA1 LEU 22 H -0.09 0.62 -0.12 -0.55 8.37 8.23 1gnjA1 LEU 22 HA -0.14 0.04 0.42 -0.75 4.35 3.91 1gnjA1 LEU 22 HB2 -0.22 0.11 0.11 -0.04 1.64 1.60 1gnjA1 LEU 22 HB3 -0.23 -0.08 -0.06 -0.04 1.64 1.24 1gnjA1 LEU 22 HG -0.11 0.08 -0.00 -0.04 1.64 1.57 1gnjA1 LEU 22 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.65 1gnjA1 LEU 22 HD23 -0.22 -0.01 -0.14 -0.04 0.89 0.48 1gnjA1 VAL 23 H -0.24 0.65 -0.07 -0.55 8.24 8.03 1gnjA1 VAL 23 HA -0.31 -0.01 0.37 -0.75 4.13 3.43 1gnjA1 VAL 23 HB -0.09 0.08 0.09 -0.04 2.12 2.16 1gnjA1 VAL 23 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.87 1gnjA1 VAL 23 HG23 -0.62 0.03 -0.03 -0.04 0.95 0.28 1gnjA1 LEU 24 H -0.02 0.48 -0.32 -0.55 8.37 7.97 1gnjA1 LEU 24 HA 0.12 -0.02 0.33 -0.75 4.35 4.02 1gnjA1 LEU 24 HB2 0.07 -0.01 0.08 -0.04 1.64 1.73 1gnjA1 LEU 24 HB3 0.04 0.20 0.16 -0.04 1.64 1.99 1gnjA1 LEU 24 HG 0.11 0.06 -0.26 -0.04 1.64 1.51 1gnjA1 LEU 24 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 1gnjA1 LEU 24 HD23 0.18 0.00 -0.04 -0.04 0.89 1.00 1gnjA1 ILE 25 H -0.05 0.51 -0.13 -0.55 8.25 8.03 1gnjA1 ILE 25 HA -0.04 0.03 0.25 -0.75 4.18 3.67 1gnjA1 ILE 25 HB -0.12 0.01 0.15 -0.04 1.89 1.89 1gnjA1 ILE 25 HG12 -0.06 0.02 -0.02 -0.04 1.49 1.39 1gnjA1 ILE 25 HG13 -0.04 0.11 0.07 -0.04 1.21 1.31 1gnjA1 ILE 25 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 1gnjA1 ILE 25 HD13 -0.10 -0.04 -0.11 -0.04 0.88 0.59 1gnjA1 ALA 26 H -0.15 0.63 -0.17 -0.55 8.40 8.16 1gnjA1 ALA 26 HA -0.11 0.05 0.38 -0.75 4.34 3.91 1gnjA1 ALA 26 HB3 -0.40 -0.02 0.07 -0.04 1.41 1.01 1gnjA1 PHE 27 H -0.02 0.62 -0.11 -0.55 8.34 8.26 1gnjA1 PHE 27 HA 0.19 -0.02 0.45 -0.75 4.62 4.49 1gnjA1 PHE 27 HB2 -0.05 0.14 0.17 -0.04 3.15 3.36 1gnjA1 PHE 27 HB3 0.02 -0.05 -0.02 -0.04 3.06 2.97 1gnjA1 PHE 27 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 1gnjA1 PHE 27 HE2 -0.35 -0.00 -0.11 -0.04 7.38 6.88 1gnjA1 PHE 27 HZ -0.12 -0.04 -0.07 -0.04 7.32 7.05 1gnjA1 ALA 28 H -0.07 0.69 -0.07 -0.55 8.40 8.41 1gnjA1 ALA 28 HA -0.24 0.04 0.24 -0.75 4.34 3.63 1gnjA1 ALA 28 HB3 -0.06 -0.00 -0.02 -0.04 1.41 1.29 1gnjA1 GLN 29 H -0.01 0.41 -0.48 -0.55 8.47 7.84 1gnjA1 GLN 29 HA -0.10 0.18 0.38 -0.75 4.36 4.07 1gnjA1 GLN 29 HB2 -0.14 -0.02 0.13 -0.04 2.15 2.08 1gnjA1 GLN 29 HB3 -0.30 0.04 0.12 -0.04 2.02 1.84 1gnjA1 GLN 29 HG2 -0.10 0.24 -0.01 -0.04 2.40 2.49 1gnjA1 GLN 29 HG3 -0.09 0.07 -0.01 -0.04 2.39 2.32 1gnjA1 GLN 29 HE21 0.01 0.30 -0.03 -0.04 6.97 7.21 1gnjA1 GLN 29 HE22 -0.01 0.14 0.06 -0.04 7.69 7.83 1gnjA1 TYR 30 H 0.24 0.27 -0.22 -0.55 8.29 8.02 1gnjA1 TYR 30 HA -0.03 0.18 0.85 -0.75 4.56 4.80 1gnjA1 TYR 30 HB2 0.09 -0.01 0.17 -0.04 3.06 3.27 1gnjA1 TYR 30 HB3 -0.08 -0.08 -0.00 -0.04 2.98 2.78 1gnjA1 TYR 30 HD2 0.06 0.24 0.00 -0.04 7.15 7.41 1gnjA1 TYR 30 HE2 -0.08 -0.09 -0.08 -0.04 6.85 6.57 1gnjA1 LEU 31 H 0.22 0.61 0.10 -0.55 8.37 8.76 1gnjA1 LEU 31 HA -0.22 0.08 0.75 -0.75 4.35 4.22 1gnjA1 LEU 31 HB2 0.41 0.12 0.17 -0.04 1.64 2.30 1gnjA1 LEU 31 HB3 0.22 -0.18 0.18 -0.04 1.64 1.82 1gnjA1 LEU 31 HG -0.12 -0.07 0.02 -0.04 1.64 1.43 1gnjA1 LEU 31 HD13 -0.19 0.04 -0.15 -0.04 0.93 0.59 1gnjA1 LEU 31 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.84 1gnjA1 GLN 32 H 0.09 0.40 -0.22 -0.55 8.47 8.20 1gnjA1 GLN 32 HA 0.11 0.21 0.40 -0.75 4.36 4.32 1gnjA1 GLN 32 HB2 0.11 -0.11 0.07 -0.04 2.15 2.18 1gnjA1 GLN 32 HB3 0.04 -0.00 0.11 -0.04 2.02 2.12 1gnjA1 GLN 32 HG2 -0.02 0.14 0.14 -0.04 2.40 2.61 1gnjA1 GLN 32 HG3 0.02 -0.03 -0.23 -0.04 2.39 2.10 1gnjA1 GLN 32 HE21 -0.02 -0.22 0.10 -0.04 6.97 6.80 1gnjA1 GLN 32 HE22 -0.06 0.27 0.13 -0.04 7.69 7.99 1gnjA1 GLN 33 H 0.46 -0.04 -0.36 -0.55 8.47 7.99 1gnjA1 GLN 33 HA 0.12 0.22 0.76 -0.75 4.36 4.70 1gnjA1 GLN 33 HB2 0.00 -0.06 -0.02 -0.04 2.15 2.03 1gnjA1 GLN 33 HB3 -0.09 -0.05 -0.04 -0.04 2.02 1.81 1gnjA1 GLN 33 HG2 0.21 -0.00 -0.06 -0.04 2.40 2.50 1gnjA1 GLN 33 HG3 -0.07 0.06 -0.01 -0.04 2.39 2.33 1gnjA1 GLN 33 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.93 1gnjA1 GLN 33 HE22 -0.05 0.01 0.02 -0.04 7.69 7.64 1gnjA1 CYS 34 H 0.31 0.11 -0.14 -0.55 8.50 8.24 1gnjA1 CYS 34 HA 0.01 0.01 0.41 -0.75 4.58 4.26 1gnjA1 CYS 34 HB2 -0.28 0.14 0.05 -0.04 2.97 2.83 1gnjA1 CYS 34 HB3 -0.26 -0.07 0.05 -0.04 2.97 2.65 1gnjA1 PRO 35 HA 0.13 0.23 0.56 -0.51 4.44 4.84 1gnjA1 PRO 35 HB2 -0.02 -0.13 0.09 -0.04 2.28 2.18 1gnjA1 PRO 35 HB3 0.01 0.14 0.13 -0.04 2.02 2.25 1gnjA1 PRO 35 HG2 -0.10 -0.21 0.03 -0.04 2.03 1.71 1gnjA1 PRO 35 HG3 -0.05 0.08 0.07 -0.04 2.03 2.08 1gnjA1 PRO 35 HD2 -0.09 0.02 0.21 -0.04 3.68 3.78 1gnjA1 PRO 35 HD3 -0.03 0.23 0.19 -0.04 3.65 3.99 1gnjA1 PHE 36 H -0.05 0.19 0.15 -0.55 8.34 8.07 1gnjA1 PHE 36 HA -0.80 0.17 0.37 -0.75 4.62 3.62 1gnjA1 PHE 36 HB2 -0.74 0.13 0.14 -0.04 3.15 2.64 1gnjA1 PHE 36 HB3 -0.28 -0.06 0.15 -0.04 3.06 2.83 1gnjA1 PHE 36 HD2 -0.49 0.04 -0.03 -0.04 7.28 6.76 1gnjA1 PHE 36 HE2 -0.05 0.04 -0.15 -0.04 7.38 7.19 1gnjA1 PHE 36 HZ -0.03 -0.05 -0.11 -0.04 7.32 7.08 1gnjA1 GLU 37 H -0.08 0.15 -0.05 -0.55 8.60 8.07 1gnjA1 GLU 37 HA -0.37 0.05 0.35 -0.75 4.29 3.57 1gnjA1 GLU 37 HB2 -0.10 0.04 -0.05 -0.04 2.09 1.94 1gnjA1 GLU 37 HB3 -0.11 0.03 0.05 -0.04 1.99 1.93 1gnjA1 GLU 37 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1gnjA1 GLU 37 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1gnjA1 ASP 38 H -0.20 0.19 -0.50 -0.55 8.40 7.35 1gnjA1 ASP 38 HA -0.17 0.04 0.45 -0.75 4.63 4.19 1gnjA1 ASP 38 HB2 -0.27 0.28 0.06 -0.04 2.71 2.74 1gnjA1 ASP 38 HB3 -0.25 0.01 -0.03 -0.04 2.70 2.38 1gnjA1 HIS 39 H -0.26 0.42 -0.15 -0.55 8.41 7.88 1gnjA1 HIS 39 HA -0.19 0.05 0.42 -0.75 4.63 4.16 1gnjA1 HIS 39 HB2 -0.20 0.12 0.12 -0.04 3.26 3.26 1gnjA1 HIS 39 HB3 -0.01 -0.05 -0.04 -0.04 3.20 3.06 1gnjA1 HIS 39 HD2 -0.11 -0.10 -0.05 -0.04 6.97 6.66 1gnjA1 HIS 39 HE1 0.26 0.46 -0.01 -0.04 7.75 8.41 1gnjA1 VAL 40 H -0.36 0.50 -0.14 -0.55 8.24 7.69 1gnjA1 VAL 40 HA -0.16 0.01 0.33 -0.75 4.13 3.56 1gnjA1 VAL 40 HB -0.33 0.11 0.09 -0.04 2.12 1.95 1gnjA1 VAL 40 HG13 -0.14 -0.02 -0.09 -0.04 0.97 0.68 1gnjA1 VAL 40 HG23 -0.98 0.08 -0.04 -0.04 0.95 -0.03 1gnjA1 LYS 41 H -0.16 0.45 -0.32 -0.55 8.42 7.83 1gnjA1 LYS 41 HA -0.07 -0.01 0.38 -0.75 4.32 3.86 1gnjA1 LYS 41 HB2 -0.10 0.04 0.13 -0.04 1.87 1.89 1gnjA1 LYS 41 HB3 -0.12 0.18 0.14 -0.04 1.79 1.95 1gnjA1 LYS 41 HG2 -0.08 -0.02 -0.20 -0.04 1.46 1.13 1gnjA1 LYS 41 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 1gnjA1 LEU 42 H -0.14 0.40 -0.23 -0.55 8.37 7.85 1gnjA1 LEU 42 HA -0.11 -0.02 0.37 -0.75 4.35 3.84 1gnjA1 LEU 42 HB2 -0.28 0.20 0.16 -0.04 1.64 1.68 1gnjA1 LEU 42 HB3 -0.51 -0.05 -0.03 -0.04 1.64 1.01 1gnjA1 LEU 42 HG -0.27 0.16 0.10 -0.04 1.64 1.60 1gnjA1 LEU 42 HD13 -0.73 -0.01 -0.02 -0.04 0.93 0.13 1gnjA1 LEU 42 HD23 -0.26 -0.02 -0.00 -0.04 0.89 0.56 1gnjA1 VAL 43 H 0.01 0.60 -0.13 -0.55 8.24 8.18 1gnjA1 VAL 43 HA 0.18 -0.02 0.32 -0.75 4.13 3.86 1gnjA1 VAL 43 HB 0.03 0.12 0.14 -0.04 2.12 2.38 1gnjA1 VAL 43 HG13 0.11 -0.03 -0.09 -0.04 0.97 0.92 1gnjA1 VAL 43 HG23 0.10 0.06 -0.06 -0.04 0.95 1.01 1gnjA1 ASN 44 H 0.02 0.59 -0.17 -0.55 8.53 8.42 1gnjA1 ASN 44 HA 0.07 -0.05 0.35 -0.75 4.76 4.37 1gnjA1 ASN 44 HB2 -0.00 0.23 0.20 -0.04 2.88 3.27 1gnjA1 ASN 44 HB3 0.02 -0.07 0.01 -0.04 2.79 2.70 1gnjA1 ASN 44 HD21 -0.03 -0.08 -0.07 -0.04 7.03 6.81 1gnjA1 ASN 44 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 1gnjA1 GLU 45 H 0.02 0.62 -0.04 -0.55 8.60 8.66 1gnjA1 GLU 45 HA 0.04 -0.02 0.41 -0.75 4.29 3.97 1gnjA1 GLU 45 HB2 -0.00 0.10 0.14 -0.04 2.09 2.29 1gnjA1 GLU 45 HB3 0.00 -0.05 0.00 -0.04 1.99 1.90 1gnjA1 GLU 45 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.26 1gnjA1 GLU 45 HG3 -0.02 0.10 0.06 -0.04 2.34 2.43 1gnjA1 VAL 46 H 0.13 0.75 -0.11 -0.55 8.24 8.45 1gnjA1 VAL 46 HA 0.21 0.01 0.49 -0.75 4.13 4.09 1gnjA1 VAL 46 HB 0.26 0.13 0.10 -0.04 2.12 2.57 1gnjA1 VAL 46 HG13 0.34 -0.03 -0.14 -0.04 0.97 1.10 1gnjA1 VAL 46 HG23 0.24 0.02 -0.02 -0.04 0.95 1.14 1gnjA1 THR 47 H 0.21 0.73 -0.06 -0.55 8.28 8.61 1gnjA1 THR 47 HA 0.29 -0.03 0.39 -0.75 4.39 4.29 1gnjA1 THR 47 HB 0.14 0.14 0.14 -0.04 4.32 4.70 1gnjA1 THR 47 HG23 0.17 -0.03 -0.11 -0.04 1.22 1.21 1gnjA1 GLU 48 H 0.09 0.67 -0.11 -0.55 8.60 8.70 1gnjA1 GLU 48 HA -0.02 -0.01 0.40 -0.75 4.29 3.90 1gnjA1 GLU 48 HB2 0.05 0.21 0.16 -0.04 2.09 2.47 1gnjA1 GLU 48 HB3 0.06 0.04 0.02 -0.04 1.99 2.07 1gnjA1 GLU 48 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.31 1gnjA1 GLU 48 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1gnjA1 PHE 49 H 0.21 0.56 -0.19 -0.55 8.34 8.36 1gnjA1 PHE 49 HA -0.03 -0.00 0.33 -0.75 4.62 4.17 1gnjA1 PHE 49 HB2 0.02 0.08 0.14 -0.04 3.15 3.35 1gnjA1 PHE 49 HB3 0.05 0.16 0.19 -0.04 3.06 3.42 1gnjA1 PHE 49 HD2 0.03 0.00 -0.04 -0.04 7.28 7.23 1gnjA1 PHE 49 HE2 0.03 0.06 -0.08 -0.04 7.38 7.34 1gnjA1 PHE 49 HZ 0.02 -0.01 -0.41 -0.04 7.32 6.89 1gnjA1 ALA 50 H 0.05 0.66 -0.17 -0.55 8.40 8.39 1gnjA1 ALA 50 HA -0.38 -0.08 0.26 -0.75 4.34 3.39 1gnjA1 ALA 50 HB3 -0.46 0.04 0.04 -0.04 1.41 0.99 1gnjA1 LYS 51 H -0.39 0.60 -0.18 -0.55 8.42 7.89 1gnjA1 LYS 51 HA -0.51 -0.02 0.42 -0.75 4.32 3.45 1gnjA1 LYS 51 HB2 -0.19 0.16 0.16 -0.04 1.87 1.96 1gnjA1 LYS 51 HB3 -0.18 -0.05 0.02 -0.04 1.79 1.54 1gnjA1 LYS 51 HG2 -0.34 -0.06 0.03 -0.04 1.46 1.04 1gnjA1 LYS 51 HG3 -0.46 0.13 0.05 -0.04 1.46 1.15 1gnjA1 LYS 51 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.56 1gnjA1 LYS 51 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.55 1gnjA1 LYS 51 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 1gnjA1 LYS 51 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1gnjA1 THR 52 H -0.23 0.57 -0.21 -0.55 8.28 7.86 1gnjA1 THR 52 HA -0.12 -0.01 0.42 -0.75 4.39 3.92 1gnjA1 THR 52 HB -0.22 0.37 0.24 -0.04 4.32 4.67 1gnjA1 THR 52 HG23 -0.10 -0.03 -0.14 -0.04 1.22 0.92 1gnjA1 CYS 53 H -0.40 0.42 -0.21 -0.55 8.50 7.77 1gnjA1 CYS 53 HA -0.19 0.15 0.43 -0.75 4.58 4.21 1gnjA1 CYS 53 HB2 -0.34 0.09 0.03 -0.04 2.97 2.72 1gnjA1 CYS 53 HB3 -0.20 -0.10 -0.01 -0.04 2.97 2.62 1gnjA1 VAL 54 H -0.26 0.46 -0.18 -0.55 8.24 7.72 1gnjA1 VAL 54 HA -0.09 -0.02 0.42 -0.75 4.13 3.69 1gnjA1 VAL 54 HB -0.21 0.12 0.16 -0.04 2.12 2.15 1gnjA1 VAL 54 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1gnjA1 VAL 54 HG23 -0.24 0.06 -0.01 -0.04 0.95 0.73 1gnjA1 ALA 55 H -0.13 0.39 -0.35 -0.55 8.40 7.77 1gnjA1 ALA 55 HA -0.05 0.05 0.50 -0.75 4.34 4.08 1gnjA1 ALA 55 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 1gnjA1 ASP 56 H -0.09 0.31 -0.32 -0.55 8.40 7.76 1gnjA1 ASP 56 HA -0.03 0.10 0.69 -0.75 4.63 4.64 1gnjA1 ASP 56 HB2 -0.03 0.10 -0.15 -0.04 2.71 2.59 1gnjA1 ASP 56 HB3 -0.05 0.04 0.15 -0.04 2.70 2.80 1gnjA1 GLU 57 H -0.03 0.21 0.03 -0.55 8.60 8.26 1gnjA1 GLU 57 HA -0.04 0.13 0.36 -0.75 4.29 3.98 1gnjA1 GLU 57 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 1gnjA1 GLU 57 HB3 0.00 -0.06 0.02 -0.04 1.99 1.92 1gnjA1 GLU 57 HG2 -0.00 -0.08 0.07 -0.04 2.34 2.29 1gnjA1 GLU 57 HG3 -0.02 0.13 0.08 -0.04 2.34 2.49 1gnjA1 SER 58 H -0.02 -0.02 -0.71 -0.55 8.46 7.16 1gnjA1 SER 58 HA 0.00 0.18 0.68 -0.75 4.49 4.60 1gnjA1 SER 58 HB2 -0.00 -0.00 -0.04 -0.04 3.95 3.86 1gnjA1 SER 58 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 1gnjA1 ALA 59 H -0.03 0.80 -0.08 -0.55 8.40 8.54 1gnjA1 ALA 59 HA -0.00 -0.01 0.44 -0.75 4.34 4.01 1gnjA1 ALA 59 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.36 1gnjA1 GLU 60 H 0.03 0.09 0.16 -0.55 8.60 8.34 1gnjA1 GLU 60 HA 0.05 0.02 0.38 -0.75 4.29 3.98 1gnjA1 GLU 60 HB2 0.08 0.02 0.07 -0.04 2.09 2.22 1gnjA1 GLU 60 HB3 0.06 0.01 0.07 -0.04 1.99 2.09 1gnjA1 GLU 60 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 1gnjA1 GLU 60 HG3 0.03 0.04 0.12 -0.04 2.34 2.48 1gnjA1 ASN 61 H 0.08 0.13 0.17 -0.55 8.53 8.37 1gnjA1 ASN 61 HA 0.12 -0.04 0.42 -0.75 4.76 4.51 1gnjA1 ASN 61 HB2 0.40 0.35 0.11 -0.04 2.88 3.69 1gnjA1 ASN 61 HB3 0.17 -0.04 0.08 -0.04 2.79 2.95 1gnjA1 ASN 61 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 1gnjA1 ASN 61 HD22 0.13 0.13 -0.25 -0.04 7.74 7.70 1gnjA1 CYS 62 H 0.10 0.62 -0.69 -0.55 8.50 7.98 1gnjA1 CYS 62 HA 0.06 -0.05 0.30 -0.75 4.58 4.14 1gnjA1 CYS 62 HB2 -0.02 0.22 -0.07 -0.04 2.97 3.06 1gnjA1 CYS 62 HB3 -0.07 -0.12 0.05 -0.04 2.97 2.78 1gnjA1 ASP 63 H 0.08 -0.07 -0.54 -0.55 8.40 7.33 1gnjA1 ASP 63 HA 0.06 0.34 0.60 -0.75 4.63 4.87 1gnjA1 ASP 63 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 1gnjA1 ASP 63 HB3 0.04 0.03 0.06 -0.04 2.70 2.78 1gnjA1 LYS 64 H 0.11 0.25 -0.13 -0.55 8.42 8.10 1gnjA1 LYS 64 HA 0.08 -0.05 0.36 -0.75 4.32 3.96 1gnjA1 LYS 64 HB2 0.14 0.15 0.09 -0.04 1.87 2.22 1gnjA1 LYS 64 HB3 0.09 -0.10 0.09 -0.04 1.79 1.82 1gnjA1 LYS 64 HG2 0.09 -0.08 0.16 -0.04 1.46 1.59 1gnjA1 LYS 64 HG3 0.06 -0.00 0.08 -0.04 1.46 1.57 1gnjA1 LYS 64 HD2 0.06 -0.05 0.05 -0.04 1.69 1.70 1gnjA1 LYS 64 HD3 0.06 -0.01 0.05 -0.04 1.68 1.74 1gnjA1 LYS 64 HE2 0.04 -0.03 0.04 -0.04 2.99 3.00 1gnjA1 LYS 64 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1gnjA1 SER 65 H 0.09 0.02 0.21 -0.55 8.46 8.23 1gnjA1 SER 65 HA 0.10 0.23 0.68 -0.75 4.49 4.76 1gnjA1 SER 65 HB2 0.13 -0.01 0.17 -0.04 3.95 4.21 1gnjA1 SER 65 HB3 0.10 0.15 0.15 -0.04 3.93 4.29 1gnjA1 LEU 66 H 0.08 0.20 0.16 -0.55 8.37 8.27 1gnjA1 LEU 66 HA 0.07 0.13 0.41 -0.75 4.35 4.21 1gnjA1 LEU 66 HB2 -0.10 -0.02 0.13 -0.04 1.64 1.60 1gnjA1 LEU 66 HB3 -0.13 0.06 -0.02 -0.04 1.64 1.51 1gnjA1 LEU 66 HG 0.06 -0.03 0.03 -0.04 1.64 1.66 1gnjA1 LEU 66 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.86 1gnjA1 LEU 66 HD23 0.09 0.02 -0.07 -0.04 0.89 0.88 1gnjA1 HIS 67 H 0.08 0.11 -0.04 -0.55 8.41 8.02 1gnjA1 HIS 67 HA 0.08 0.11 0.36 -0.75 4.63 4.43 1gnjA1 HIS 67 HB2 0.07 -0.05 0.04 -0.04 3.26 3.28 1gnjA1 HIS 67 HB3 0.09 0.10 -0.03 -0.04 3.20 3.32 1gnjA1 HIS 67 HD2 0.05 0.09 0.01 -0.04 6.97 7.07 1gnjA1 HIS 67 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 1gnjA1 THR 68 H 0.16 0.00 -0.38 -0.55 8.28 7.51 1gnjA1 THR 68 HA 0.11 0.08 0.34 -0.75 4.39 4.17 1gnjA1 THR 68 HB 0.08 0.09 0.10 -0.04 4.32 4.55 1gnjA1 THR 68 HG23 0.06 0.02 0.00 -0.04 1.22 1.25 1gnjA1 LEU 69 H 0.09 0.55 -0.09 -0.55 8.37 8.38 1gnjA1 LEU 69 HA -0.01 0.03 0.40 -0.75 4.35 4.01 1gnjA1 LEU 69 HB2 0.11 0.00 0.15 -0.04 1.64 1.86 1gnjA1 LEU 69 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.60 1gnjA1 LEU 69 HG 0.11 0.02 -0.08 -0.04 1.64 1.65 1gnjA1 LEU 69 HD13 0.32 -0.00 -0.17 -0.04 0.93 1.04 1gnjA1 LEU 69 HD23 -0.08 0.02 -0.03 -0.04 0.89 0.75 1gnjA1 PHE 70 H 0.16 0.78 -0.00 -0.55 8.34 8.72 1gnjA1 PHE 70 HA -0.07 -0.01 0.33 -0.75 4.62 4.11 1gnjA1 PHE 70 HB2 -0.19 -0.04 0.06 -0.04 3.15 2.94 1gnjA1 PHE 70 HB3 -0.15 0.02 0.09 -0.04 3.06 2.98 1gnjA1 PHE 70 HD2 -0.43 -0.02 -0.08 -0.04 7.28 6.70 1gnjA1 PHE 70 HE2 -1.61 0.04 -0.10 -0.04 7.38 5.66 1gnjA1 PHE 70 HZ -0.50 0.15 -0.16 -0.04 7.32 6.77 1gnjA1 GLY 71 H 0.10 0.64 -0.17 -0.55 8.43 8.44 1gnjA1 GLY 71 HA2 -0.28 0.03 0.39 -0.51 4.01 3.63 1gnjA1 GLY 71 HA3 0.10 0.05 0.27 -0.51 4.01 3.92 1gnjA1 ASP 72 H -0.02 0.52 -0.17 -0.55 8.40 8.19 1gnjA1 ASP 72 HA -0.01 0.06 0.45 -0.75 4.63 4.37 1gnjA1 ASP 72 HB2 -0.06 0.09 0.19 -0.04 2.71 2.88 1gnjA1 ASP 72 HB3 -0.05 -0.05 -0.01 -0.04 2.70 2.56 1gnjA1 LYS 73 H -0.10 0.48 -0.03 -0.55 8.42 8.22 1gnjA1 LYS 73 HA -0.11 0.01 0.32 -0.75 4.32 3.79 1gnjA1 LYS 73 HB2 -0.02 0.11 0.10 -0.04 1.87 2.02 1gnjA1 LYS 73 HB3 -0.05 -0.00 -0.07 -0.04 1.79 1.63 1gnjA1 LYS 73 HG2 -0.09 -0.01 -0.00 -0.04 1.46 1.31 1gnjA1 LYS 73 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.37 1gnjA1 LYS 73 HD2 -0.13 -0.02 0.00 -0.04 1.69 1.50 1gnjA1 LYS 73 HD3 -0.13 0.00 0.09 -0.04 1.68 1.61 1gnjA1 LYS 73 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1gnjA1 LYS 73 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.83 1gnjA1 LEU 74 H -0.28 0.35 -0.51 -0.55 8.37 7.38 1gnjA1 LEU 74 HA -0.28 -0.01 0.47 -0.75 4.35 3.77 1gnjA1 LEU 74 HB2 -0.73 0.19 0.15 -0.04 1.64 1.21 1gnjA1 LEU 74 HB3 -0.51 0.11 0.06 -0.04 1.64 1.26 1gnjA1 LEU 74 HG -0.52 -0.02 -0.04 -0.04 1.64 1.02 1gnjA1 LEU 74 HD13 -0.31 -0.02 0.01 -0.04 0.93 0.57 1gnjA1 LEU 74 HD23 -1.51 0.00 -0.06 -0.04 0.89 -0.72 1gnjA1 CYS 75 H -0.09 0.50 -0.09 -0.55 8.50 8.27 1gnjA1 CYS 75 HA 0.03 0.01 0.39 -0.75 4.58 4.25 1gnjA1 CYS 75 HB2 0.01 0.10 0.18 -0.04 2.97 3.22 1gnjA1 CYS 75 HB3 0.03 -0.06 0.17 -0.04 2.97 3.07 1gnjA1 THR 76 H -0.10 0.15 -1.29 -0.55 8.28 6.49 1gnjA1 THR 76 HA -0.05 0.04 0.50 -0.75 4.39 4.12 1gnjA1 THR 76 HB -0.13 0.63 0.20 -0.04 4.32 4.98 1gnjA1 THR 76 HG23 -0.09 -0.06 -0.14 -0.04 1.22 0.88 1gnjA1 VAL 77 H -0.10 0.34 0.01 -0.55 8.24 7.95 1gnjA1 VAL 77 HA -0.07 -0.10 0.38 -0.75 4.13 3.59 1gnjA1 VAL 77 HB -0.01 0.19 0.16 -0.04 2.12 2.42 1gnjA1 VAL 77 HG13 0.07 -0.10 -0.17 -0.04 0.97 0.73 1gnjA1 VAL 77 HG23 -0.11 0.02 0.11 -0.04 0.95 0.93 1gnjA1 ALA 78 H -0.04 0.06 0.24 -0.55 8.40 8.11 1gnjA1 ALA 78 HA -0.02 0.22 0.53 -0.75 4.34 4.32 1gnjA1 ALA 78 HB3 -0.03 0.00 0.13 -0.04 1.41 1.47 1gnjA1 THR 79 H -0.02 0.11 -0.01 -0.55 8.28 7.81 1gnjA1 THR 79 HA -0.02 0.12 0.49 -0.75 4.39 4.22 1gnjA1 THR 79 HB -0.07 0.02 0.08 -0.04 4.32 4.32 1gnjA1 THR 79 HG23 -0.04 0.01 0.02 -0.04 1.22 1.16 1gnjA1 LEU 80 H 0.04 0.27 -0.98 -0.55 8.37 7.15 1gnjA1 LEU 80 HA 0.29 0.01 0.23 -0.75 4.35 4.13 1gnjA1 LEU 80 HB2 0.06 0.50 0.04 -0.04 1.64 2.20 1gnjA1 LEU 80 HB3 0.06 -0.08 0.06 -0.04 1.64 1.64 1gnjA1 LEU 80 HG 0.13 -0.11 -0.20 -0.04 1.64 1.42 1gnjA1 LEU 80 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 1gnjA1 LEU 80 HD23 0.07 0.05 -0.06 -0.04 0.89 0.91 1gnjA1 ARG 81 H 0.03 0.24 -0.10 -0.55 8.46 8.08 1gnjA1 ARG 81 HA 0.04 0.12 0.42 -0.75 4.34 4.17 1gnjA1 ARG 81 HB2 0.01 0.03 0.06 -0.04 1.90 1.97 1gnjA1 ARG 81 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 1gnjA1 ARG 81 HG2 -0.01 -0.00 -0.24 -0.04 1.67 1.38 1gnjA1 ARG 81 HG3 -0.00 -0.02 -0.11 -0.04 1.67 1.50 1gnjA1 ARG 81 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1gnjA1 ARG 81 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1gnjA1 GLU 82 H -0.01 0.07 -0.21 -0.55 8.60 7.90 1gnjA1 GLU 82 HA -0.03 0.06 0.44 -0.75 4.29 4.00 1gnjA1 THR 83 H -0.09 0.83 -0.14 -0.55 8.28 8.34 1gnjA1 THR 83 HA -0.20 0.13 0.73 -0.75 4.39 4.29 1gnjA1 THR 83 HB -0.63 -0.01 -0.06 -0.04 4.32 3.58 1gnjA1 THR 83 HG23 -0.63 -0.01 -0.12 -0.04 1.22 0.42 1gnjA1 TYR 84 H -0.01 0.91 0.21 -0.55 8.29 8.85 1gnjA1 TYR 84 HA 0.01 0.24 0.94 -0.75 4.56 5.00 1gnjA1 TYR 84 HB2 0.03 -0.02 0.02 -0.04 3.06 3.05 1gnjA1 TYR 84 HB3 0.03 -0.01 0.17 -0.04 2.98 3.13 1gnjA1 TYR 84 HD2 0.03 0.04 0.02 -0.04 7.15 7.20 1gnjA1 TYR 84 HE2 0.02 -0.07 -0.03 -0.04 6.85 6.73 1gnjA1 GLY 85 H 0.01 0.36 -0.18 -0.55 8.43 8.07 1gnjA1 GLY 85 HA2 0.00 0.19 0.43 -0.51 4.01 4.12 1gnjA1 GLY 85 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 1gnjA1 GLU 86 H -0.04 0.17 0.24 -0.55 8.60 8.42 1gnjA1 GLU 86 HA -0.07 -0.02 0.39 -0.75 4.29 3.84 1gnjA1 GLU 86 HB2 -0.18 0.08 0.18 -0.04 2.09 2.13 1gnjA1 GLU 86 HB3 -0.34 0.04 -0.04 -0.04 1.99 1.61 1gnjA1 GLU 86 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 1gnjA1 GLU 86 HG3 -0.04 -0.05 0.11 -0.04 2.34 2.32 1gnjA1 MET 87 H -0.09 0.52 -0.15 -0.55 8.47 8.20 1gnjA1 MET 87 HA -0.14 0.08 0.34 -0.75 4.52 4.03 1gnjA1 MET 87 HB2 0.04 0.12 0.13 -0.04 2.15 2.40 1gnjA1 MET 87 HB3 0.12 -0.06 -0.08 -0.04 2.03 1.97 1gnjA1 MET 87 HG2 0.33 -0.09 -0.12 -0.04 2.63 2.72 1gnjA1 MET 87 HG3 0.32 0.05 0.04 -0.04 2.56 2.93 1gnjA1 MET 87 HE3 0.09 0.03 0.10 -0.04 2.10 2.28 1gnjA1 ALA 88 H 0.04 0.42 -0.44 -0.55 8.40 7.87 1gnjA1 ALA 88 HA 0.08 0.03 0.32 -0.75 4.34 4.02 1gnjA1 ALA 88 HB3 0.04 0.01 -0.07 -0.04 1.41 1.35 1gnjA1 ASP 89 H -0.03 0.48 -0.31 -0.55 8.40 7.99 1gnjA1 ASP 89 HA -0.01 -0.00 0.35 -0.75 4.63 4.21 1gnjA1 ASP 89 HB2 -0.03 0.23 0.07 -0.04 2.71 2.94 1gnjA1 ASP 89 HB3 -0.02 -0.07 0.05 -0.04 2.70 2.63 1gnjA1 CYS 90 H -0.06 0.56 -0.52 -0.55 8.50 7.92 1gnjA1 CYS 90 HA -0.15 0.00 0.38 -0.75 4.58 4.06 1gnjA1 CYS 90 HB2 -0.40 0.21 0.12 -0.04 2.97 2.85 1gnjA1 CYS 90 HB3 -0.93 -0.06 -0.02 -0.04 2.97 1.92 1gnjA1 CYS 91 H -0.03 0.36 -0.17 -0.55 8.50 8.12 1gnjA1 CYS 91 HA 0.02 0.01 0.34 -0.75 4.58 4.20 1gnjA1 CYS 91 HB2 0.03 0.18 0.11 -0.04 2.97 3.24 1gnjA1 CYS 91 HB3 0.04 -0.04 0.11 -0.04 2.97 3.04 1gnjA1 ALA 92 H -0.03 0.33 -0.79 -0.55 8.40 7.37 1gnjA1 ALA 92 HA -0.01 0.06 0.55 -0.75 4.34 4.19 1gnjA1 ALA 92 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1gnjA1 LYS 93 H -0.04 0.55 -0.31 -0.55 8.42 8.06 1gnjA1 LYS 93 HA -0.02 0.14 1.00 -0.75 4.32 4.69 1gnjA1 LYS 93 HB2 -0.08 0.14 -0.01 -0.04 1.87 1.87 1gnjA1 LYS 93 HB3 -0.03 -0.17 0.00 -0.04 1.79 1.55 1gnjA1 LYS 93 HG2 -0.03 -0.03 -0.12 -0.04 1.46 1.25 1gnjA1 LYS 93 HG3 -0.05 0.10 -0.16 -0.04 1.46 1.32 1gnjA1 LYS 93 HD2 -0.07 0.05 -0.08 -0.04 1.69 1.55 1gnjA1 LYS 93 HD3 -0.04 -0.11 -0.10 -0.04 1.68 1.40 1gnjA1 LYS 93 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1gnjA1 LYS 93 HE3 -0.02 0.08 -0.09 -0.04 2.99 2.92 1gnjA1 GLN 94 H -0.01 0.09 0.14 -0.55 8.47 8.15 1gnjA1 GLN 94 HA 0.01 0.13 0.51 -0.75 4.36 4.25 1gnjA1 GLN 94 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 1gnjA1 GLN 94 HB3 0.01 -0.03 0.06 -0.04 2.02 2.01 1gnjA1 GLN 94 HG2 0.00 0.05 0.07 -0.04 2.40 2.48 1gnjA1 GLN 94 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 1gnjA1 GLN 94 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 1gnjA1 GLN 94 HE22 0.00 0.05 -0.20 -0.04 7.69 7.50 1gnjA1 GLU 95 H 0.03 0.14 0.14 -0.55 8.60 8.37 1gnjA1 GLU 95 HA 0.06 0.10 0.23 -0.75 4.29 3.93 1gnjA1 GLU 95 HB2 0.05 0.04 0.14 -0.04 2.09 2.28 1gnjA1 GLU 95 HB3 0.04 0.03 0.12 -0.04 1.99 2.14 1gnjA1 GLU 95 HG2 0.09 -0.09 -0.07 -0.04 2.34 2.24 1gnjA1 GLU 95 HG3 0.05 0.00 -0.20 -0.04 2.34 2.16 1gnjA1 PRO 96 HA -0.01 0.03 0.45 -0.51 4.44 4.39 1gnjA1 PRO 96 HB2 -0.00 0.09 0.02 -0.04 2.28 2.35 1gnjA1 PRO 96 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1gnjA1 PRO 96 HG2 0.00 -0.04 0.02 -0.04 2.03 1.97 1gnjA1 PRO 96 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 1gnjA1 PRO 96 HD2 0.01 0.00 -0.25 -0.04 3.68 3.41 1gnjA1 PRO 96 HD3 0.01 0.11 0.09 -0.04 3.65 3.82 1gnjA1 GLU 97 H -0.00 0.16 -0.10 -0.55 8.60 8.12 1gnjA1 GLU 97 HA -0.00 0.05 0.39 -0.75 4.29 3.97 1gnjA1 GLU 97 HB2 -0.02 0.05 0.04 -0.04 2.09 2.12 1gnjA1 GLU 97 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 1gnjA1 GLU 97 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 1gnjA1 GLU 97 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 1gnjA1 ARG 98 H -0.01 0.58 -0.35 -0.55 8.46 8.12 1gnjA1 ARG 98 HA -0.20 0.10 0.29 -0.75 4.34 3.79 1gnjA1 ARG 98 HB2 -0.01 0.13 -0.43 -0.04 1.90 1.55 1gnjA1 ARG 98 HB3 0.07 -0.06 -0.05 -0.04 1.80 1.72 1gnjA1 ARG 98 HG2 0.15 -0.07 -0.27 -0.04 1.67 1.44 1gnjA1 ARG 98 HG3 -0.17 0.13 -0.22 -0.04 1.67 1.37 1gnjA1 ARG 98 HD2 0.19 0.02 -0.12 -0.04 3.22 3.27 1gnjA1 ARG 98 HD3 0.06 0.21 -0.07 -0.04 3.22 3.37 1gnjA1 ASN 99 H 0.08 0.58 -0.09 -0.55 8.53 8.56 1gnjA1 ASN 99 HA 0.42 0.02 0.37 -0.75 4.76 4.82 1gnjA1 ASN 99 HB2 0.19 -0.08 0.08 -0.04 2.88 3.03 1gnjA1 ASN 99 HB3 0.06 0.14 0.15 -0.04 2.79 3.10 1gnjA1 ASN 99 HD21 0.07 -0.05 -0.09 -0.04 7.03 6.92 1gnjA1 ASN 99 HD22 0.01 0.07 -0.07 -0.04 7.74 7.70 1gnjA1 GLU 100 H 0.04 0.44 -0.15 -0.55 8.60 8.38 1gnjA1 GLU 100 HA 0.05 -0.00 0.39 -0.75 4.29 3.97 1gnjA1 GLU 100 HB2 0.04 0.05 0.15 -0.04 2.09 2.28 1gnjA1 GLU 100 HB3 0.01 0.10 0.13 -0.04 1.99 2.19 1gnjA1 GLU 100 HG2 0.05 -0.06 -0.00 -0.04 2.34 2.29 1gnjA1 GLU 100 HG3 0.04 0.03 -0.07 -0.04 2.34 2.30 1gnjA1 CYS 101 H -0.07 0.73 -0.18 -0.55 8.50 8.42 1gnjA1 CYS 101 HA -0.09 -0.02 0.41 -0.75 4.58 4.13 1gnjA1 CYS 101 HB2 -0.10 -0.02 0.08 -0.04 2.97 2.89 1gnjA1 CYS 101 HB3 -0.31 0.16 0.17 -0.04 2.97 2.95 1gnjA1 PHE 102 H -0.04 0.45 -0.16 -0.55 8.34 8.03 1gnjA1 PHE 102 HA 0.18 0.02 0.44 -0.75 4.62 4.51 1gnjA1 PHE 102 HB2 0.15 0.10 0.17 -0.04 3.15 3.53 1gnjA1 PHE 102 HB3 0.26 -0.02 -0.03 -0.04 3.06 3.23 1gnjA1 PHE 102 HD2 0.06 -0.04 -0.06 -0.04 7.28 7.19 1gnjA1 PHE 102 HE2 -0.02 -0.05 -0.12 -0.04 7.38 7.15 1gnjA1 PHE 102 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.14 1gnjA1 LEU 103 H 0.20 0.42 -0.09 -0.55 8.37 8.36 1gnjA1 LEU 103 HA 0.10 0.05 0.41 -0.75 4.35 4.14 1gnjA1 LEU 103 HB2 0.02 0.06 0.17 -0.04 1.64 1.84 1gnjA1 LEU 103 HB3 -0.06 0.06 -0.02 -0.04 1.64 1.59 1gnjA1 LEU 103 HG -0.17 0.24 0.01 -0.04 1.64 1.68 1gnjA1 LEU 103 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 1gnjA1 LEU 103 HD23 -0.16 -0.06 -0.12 -0.04 0.89 0.51 1gnjA1 GLN 104 H -0.06 0.31 -0.32 -0.55 8.47 7.85 1gnjA1 GLN 104 HA -0.04 0.09 0.47 -0.75 4.36 4.13 1gnjA1 GLN 104 HB2 -0.47 0.09 0.03 -0.04 2.15 1.76 1gnjA1 GLN 104 HB3 -0.18 -0.07 0.12 -0.04 2.02 1.85 1gnjA1 GLN 104 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 1gnjA1 GLN 104 HG3 -0.06 0.32 0.15 -0.04 2.39 2.76 1gnjA1 GLN 104 HE21 -0.01 -0.08 -0.03 -0.04 6.97 6.82 1gnjA1 GLN 104 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1gnjA1 HIS 105 H 0.02 0.47 -0.46 -0.55 8.41 7.90 1gnjA1 HIS 105 HA 0.07 0.13 0.83 -0.75 4.63 4.91 1gnjA1 HIS 105 HB2 0.13 0.08 0.12 -0.04 3.26 3.56 1gnjA1 HIS 105 HB3 0.09 -0.10 0.21 -0.04 3.20 3.36 1gnjA1 HIS 105 HD2 0.05 0.04 -0.04 -0.04 6.97 6.98 1gnjA1 HIS 105 HE1 -0.01 -0.07 -0.09 -0.04 7.75 7.53 1gnjA1 LYS 106 H 0.08 0.37 -0.27 -0.55 8.42 8.05 1gnjA1 LYS 106 HA 0.01 0.10 0.68 -0.75 4.32 4.35 1gnjA1 LYS 106 HB2 -0.06 0.03 0.22 -0.04 1.87 2.02 1gnjA1 LYS 106 HB3 -0.04 -0.02 0.22 -0.04 1.79 1.90 1gnjA1 LYS 106 HG2 -0.39 0.04 -0.02 -0.04 1.46 1.05 1gnjA1 LYS 106 HG3 -0.34 0.04 0.13 -0.04 1.46 1.25 1gnjA1 LYS 106 HD2 -0.59 -0.13 0.02 -0.04 1.69 0.94 1gnjA1 LYS 106 HD3 -0.66 -0.01 0.04 -0.04 1.68 1.00 1gnjA1 LYS 106 HE2 -0.69 0.21 0.05 -0.04 2.99 2.52 1gnjA1 LYS 106 HE3 -1.12 -0.07 -0.18 -0.04 2.99 1.58 1gnjA1 ASP 107 H 0.07 0.22 0.16 -0.55 8.40 8.30 1gnjA1 ASP 107 HA 0.09 0.02 0.44 -0.75 4.63 4.42 1gnjA1 ASP 107 HB2 0.08 0.03 0.10 -0.04 2.71 2.89 1gnjA1 ASP 107 HB3 0.06 0.03 0.18 -0.04 2.70 2.92 1gnjA1 ASP 108 H 0.13 0.17 0.22 -0.55 8.40 8.37 1gnjA1 ASP 108 HA 0.28 0.08 0.29 -0.75 4.63 4.53 1gnjA1 ASN 109 H 0.04 -0.05 -0.77 -0.55 8.53 7.20 1gnjA1 ASN 109 HA -0.03 0.21 0.49 -0.75 4.76 4.67 1gnjA1 PRO 110 HA 0.01 0.04 0.48 -0.51 4.44 4.46 1gnjA1 PRO 110 HB2 0.01 -0.07 0.02 -0.04 2.28 2.21 1gnjA1 PRO 110 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1gnjA1 PRO 110 HG2 -0.04 -0.08 -0.05 -0.04 2.03 1.82 1gnjA1 PRO 110 HG3 -0.02 0.23 0.06 -0.04 2.03 2.26 1gnjA1 PRO 110 HD2 -0.06 0.18 0.18 -0.04 3.68 3.94 1gnjA1 PRO 110 HD3 -0.01 0.36 0.13 -0.04 3.65 4.09 1gnjA1 ASN 111 H 0.01 0.13 0.05 -0.55 8.53 8.17 1gnjA1 ASN 111 HA -0.01 0.23 0.87 -0.75 4.76 5.10 1gnjA1 ASN 111 HB2 0.00 -0.04 0.21 -0.04 2.88 3.01 1gnjA1 ASN 111 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.83 1gnjA1 ASN 111 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1gnjA1 ASN 111 HD22 0.00 -0.04 0.03 -0.04 7.74 7.70 1gnjA1 LEU 112 H -0.02 0.33 -0.13 -0.55 8.37 8.00 1gnjA1 LEU 112 HA -0.01 0.12 0.77 -0.75 4.35 4.48 1gnjA1 LEU 112 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.56 1gnjA1 LEU 112 HB3 -0.03 0.01 0.05 -0.04 1.64 1.64 1gnjA1 LEU 112 HG -0.02 -0.13 -0.26 -0.04 1.64 1.20 1gnjA1 LEU 112 HD13 -0.06 0.03 -0.10 -0.04 0.93 0.76 1gnjA1 LEU 112 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 1gnjA1 PRO 113 HA -0.01 0.03 0.43 -0.51 4.44 4.38 1gnjA1 PRO 113 HB2 -0.01 0.00 -0.09 -0.04 2.28 2.15 1gnjA1 PRO 113 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 1gnjA1 PRO 113 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.03 1gnjA1 PRO 113 HG3 -0.01 0.04 0.03 -0.04 2.03 2.06 1gnjA1 PRO 113 HD2 -0.01 0.09 0.16 -0.04 3.68 3.87 1gnjA1 PRO 113 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 1gnjA1 ARG 114 H -0.00 0.06 0.12 -0.55 8.46 8.09 1gnjA1 ARG 114 HA -0.00 0.11 0.48 -0.75 4.34 4.17 1gnjA1 ARG 114 HB2 0.01 0.05 -0.05 -0.04 1.90 1.87 1gnjA1 ARG 114 HB3 0.00 0.05 0.09 -0.04 1.80 1.90 1gnjA1 ARG 114 HG2 0.00 0.02 0.08 -0.04 1.67 1.73 1gnjA1 ARG 114 HG3 0.00 -0.08 0.15 -0.04 1.67 1.70 1gnjA1 ARG 114 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1gnjA1 ARG 114 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 1gnjA1 LEU 115 H 0.01 0.17 0.13 -0.55 8.37 8.13 1gnjA1 LEU 115 HA 0.01 -0.01 0.35 -0.75 4.35 3.95 1gnjA1 LEU 115 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 1gnjA1 LEU 115 HB3 0.04 -0.04 0.01 -0.04 1.64 1.60 1gnjA1 LEU 115 HG 0.10 0.02 -0.09 -0.04 1.64 1.63 1gnjA1 LEU 115 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.83 1gnjA1 LEU 115 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 1gnjA1 VAL 116 H 0.03 0.10 0.17 -0.55 8.24 7.99 1gnjA1 VAL 116 HA 0.03 0.16 0.78 -0.75 4.13 4.35 1gnjA1 VAL 116 HB 0.03 -0.02 -0.01 -0.04 2.12 2.08 1gnjA1 VAL 116 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 1gnjA1 VAL 116 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 1gnjA1 ARG 117 H 0.04 0.13 0.10 -0.55 8.46 8.18 1gnjA1 ARG 117 HA 0.07 0.16 0.64 -0.75 4.34 4.46 1gnjA1 ARG 117 HB2 0.04 0.03 0.03 -0.04 1.90 1.95 1gnjA1 ARG 117 HB3 0.04 -0.06 0.15 -0.04 1.80 1.89 1gnjA1 ARG 117 HG2 0.06 0.24 -0.19 -0.04 1.67 1.73 1gnjA1 ARG 117 HG3 0.05 -0.01 -0.03 -0.04 1.67 1.63 1gnjA1 ARG 117 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 1gnjA1 ARG 117 HD3 0.04 -0.07 -0.05 -0.04 3.22 3.10 1gnjA1 PRO 118 HA 0.06 0.07 0.44 -0.51 4.44 4.51 1gnjA1 PRO 118 HB2 0.10 -0.08 0.06 -0.04 2.28 2.32 1gnjA1 PRO 118 HB3 0.09 0.06 0.07 -0.04 2.02 2.21 1gnjA1 PRO 118 HG2 0.15 -0.02 -0.09 -0.04 2.03 2.03 1gnjA1 PRO 118 HG3 0.22 0.06 0.00 -0.04 2.03 2.27 1gnjA1 PRO 118 HD2 0.11 0.06 0.20 -0.04 3.68 4.02 1gnjA1 PRO 118 HD3 0.15 0.33 0.20 -0.04 3.65 4.29 1gnjA1 GLU 119 H 0.06 0.09 0.14 -0.55 8.60 8.34 1gnjA1 GLU 119 HA 0.04 0.17 0.52 -0.75 4.29 4.28 1gnjA1 GLU 119 HB2 0.04 -0.07 0.14 -0.04 2.09 2.16 1gnjA1 GLU 119 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 1gnjA1 GLU 119 HG2 0.03 0.04 0.08 -0.04 2.34 2.44 1gnjA1 GLU 119 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 1gnjA1 VAL 120 H 0.04 0.19 0.17 -0.55 8.24 8.09 1gnjA1 VAL 120 HA 0.08 0.14 0.30 -0.75 4.13 3.90 1gnjA1 VAL 120 HB 0.03 -0.06 0.11 -0.04 2.12 2.15 1gnjA1 VAL 120 HG13 0.02 0.01 -0.21 -0.04 0.97 0.75 1gnjA1 VAL 120 HG23 0.02 0.01 0.09 -0.04 0.95 1.03 1gnjA1 ASP 121 H 0.03 0.07 -0.17 -0.55 8.40 7.78 1gnjA1 ASP 121 HA 0.03 0.12 0.40 -0.75 4.63 4.42 1gnjA1 ASP 121 HB2 0.03 -0.07 0.08 -0.04 2.71 2.71 1gnjA1 ASP 121 HB3 0.03 0.08 -0.04 -0.04 2.70 2.72 1gnjA1 VAL 122 H 0.04 0.06 -0.19 -0.55 8.24 7.61 1gnjA1 VAL 122 HA 0.03 0.06 0.38 -0.75 4.13 3.85 1gnjA1 VAL 122 HB 0.06 0.05 0.05 -0.04 2.12 2.23 1gnjA1 VAL 122 HG13 0.04 -0.02 0.06 -0.04 0.97 1.01 1gnjA1 VAL 122 HG23 0.08 0.11 -0.02 -0.04 0.95 1.08 1gnjA1 MET 123 H 0.07 0.59 -0.21 -0.55 8.47 8.37 1gnjA1 MET 123 HA 0.10 0.03 0.30 -0.75 4.52 4.19 1gnjA1 MET 123 HB2 0.16 0.07 0.07 -0.04 2.15 2.40 1gnjA1 MET 123 HB3 0.15 -0.01 -0.09 -0.04 2.03 2.04 1gnjA1 MET 123 HG2 0.21 -0.03 -0.09 -0.04 2.63 2.68 1gnjA1 MET 123 HG3 0.13 0.14 -0.33 -0.04 2.56 2.46 1gnjA1 MET 123 HE3 0.12 0.00 -0.07 -0.04 2.10 2.11 1gnjA1 CYS 124 H 0.02 0.77 -0.00 -0.55 8.50 8.74 1gnjA1 CYS 124 HA -0.07 0.01 0.44 -0.75 4.58 4.21 1gnjA1 CYS 124 HB2 0.01 0.05 0.19 -0.04 2.97 3.18 1gnjA1 CYS 124 HB3 -0.03 0.04 0.04 -0.04 2.97 2.98 1gnjA1 THR 125 H -0.02 0.69 -0.10 -0.55 8.28 8.30 1gnjA1 THR 125 HA 0.02 0.02 0.43 -0.75 4.39 4.10 1gnjA1 THR 125 HB 0.00 0.07 0.16 -0.04 4.32 4.52 1gnjA1 THR 125 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.08 1gnjA1 ALA 126 H -0.08 0.72 -0.09 -0.55 8.40 8.40 1gnjA1 ALA 126 HA -0.02 -0.03 0.37 -0.75 4.34 3.90 1gnjA1 ALA 126 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1gnjA1 PHE 127 H -0.42 0.60 -0.28 -0.55 8.34 7.68 1gnjA1 PHE 127 HA -0.87 -0.03 0.28 -0.75 4.62 3.25 1gnjA1 PHE 127 HB2 -1.09 0.03 0.05 -0.04 3.15 2.09 1gnjA1 PHE 127 HB3 -0.52 0.20 0.20 -0.04 3.06 2.90 1gnjA1 PHE 127 HD2 -0.37 0.03 -0.03 -0.04 7.28 6.88 1gnjA1 PHE 127 HE2 0.07 0.01 -0.14 -0.04 7.38 7.28 1gnjA1 PHE 127 HZ 0.12 0.00 -0.03 -0.04 7.32 7.36 1gnjA1 HIS 128 H -0.15 0.52 -0.12 -0.55 8.41 8.11 1gnjA1 HIS 128 HA -0.38 0.01 0.51 -0.75 4.63 4.03 1gnjA1 HIS 128 HB2 -0.06 0.09 0.18 -0.04 3.26 3.43 1gnjA1 HIS 128 HB3 -0.08 -0.04 -0.02 -0.04 3.20 3.01 1gnjA1 HIS 128 HD2 -0.26 -0.04 -0.04 -0.04 6.97 6.58 1gnjA1 HIS 128 HE1 0.06 0.11 -0.07 -0.04 7.75 7.81 1gnjA1 ASP 129 H -0.01 0.60 -0.03 -0.55 8.40 8.41 1gnjA1 ASP 129 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 1gnjA1 ASP 129 HB2 -0.01 0.08 0.08 -0.04 2.71 2.83 1gnjA1 ASP 129 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 1gnjA1 ASN 130 H -0.07 0.38 -0.69 -0.55 8.53 7.60 1gnjA1 ASN 130 HA -0.01 0.04 0.44 -0.75 4.76 4.48 1gnjA1 ASN 130 HB2 0.02 0.17 -0.33 -0.04 2.88 2.71 1gnjA1 ASN 130 HB3 0.06 -0.02 0.04 -0.04 2.79 2.83 1gnjA1 ASN 130 HD21 0.04 -0.05 0.04 -0.04 7.03 7.02 1gnjA1 ASN 130 HD22 0.03 0.10 0.04 -0.04 7.74 7.87 1gnjA1 GLU 131 H -0.12 0.28 0.07 -0.55 8.60 8.28 1gnjA1 GLU 131 HA -0.11 0.17 0.47 -0.75 4.29 4.07 1gnjA1 GLU 131 HB2 -0.32 0.16 0.20 -0.04 2.09 2.09 1gnjA1 GLU 131 HB3 -0.06 -0.13 0.15 -0.04 1.99 1.91 1gnjA1 GLU 131 HG2 0.09 -0.06 -0.17 -0.04 2.34 2.15 1gnjA1 GLU 131 HG3 -0.04 0.02 0.05 -0.04 2.34 2.32 1gnjA1 GLU 132 H 0.05 0.09 -0.21 -0.55 8.60 7.98 1gnjA1 GLU 132 HA 0.12 0.08 0.37 -0.75 4.29 4.11 1gnjA1 GLU 132 HB2 0.06 0.02 0.10 -0.04 2.09 2.24 1gnjA1 GLU 132 HB3 0.09 -0.02 0.06 -0.04 1.99 2.08 1gnjA1 GLU 132 HG2 0.09 -0.01 -0.00 -0.04 2.34 2.38 1gnjA1 GLU 132 HG3 0.07 0.02 -0.00 -0.04 2.34 2.39 1gnjA1 THR 133 H 0.11 0.17 0.02 -0.55 8.28 8.02 1gnjA1 THR 133 HA 0.18 0.00 0.36 -0.75 4.39 4.18 1gnjA1 THR 133 HB 0.17 -0.02 0.07 -0.04 4.32 4.51 1gnjA1 THR 133 HG23 0.11 -0.00 0.06 -0.04 1.22 1.34 1gnjA1 PHE 134 H 0.23 0.42 -0.57 -0.55 8.34 7.87 1gnjA1 PHE 134 HA 0.01 0.00 0.38 -0.75 4.62 4.26 1gnjA1 PHE 134 HB2 0.03 0.10 -0.12 -0.04 3.15 3.12 1gnjA1 PHE 134 HB3 0.07 0.23 0.07 -0.04 3.06 3.39 1gnjA1 PHE 134 HD2 0.04 0.01 -0.14 -0.04 7.28 7.15 1gnjA1 PHE 134 HE2 -0.50 -0.03 -0.08 -0.04 7.38 6.72 1gnjA1 PHE 134 HZ -0.51 -0.05 -0.08 -0.04 7.32 6.64 1gnjA1 LEU 135 H 0.22 0.52 0.08 -0.55 8.37 8.65 1gnjA1 LEU 135 HA -0.08 0.06 0.51 -0.75 4.35 4.09 1gnjA1 LEU 135 HB2 0.15 0.05 0.14 -0.04 1.64 1.93 1gnjA1 LEU 135 HB3 0.11 -0.05 0.03 -0.04 1.64 1.68 1gnjA1 LEU 135 HG 0.42 0.15 0.09 -0.04 1.64 2.26 1gnjA1 LEU 135 HD13 0.27 -0.02 -0.03 -0.04 0.93 1.10 1gnjA1 LEU 135 HD23 0.18 -0.00 -0.05 -0.04 0.89 0.97 1gnjA1 LYS 136 H 0.08 0.63 -0.08 -0.55 8.42 8.49 1gnjA1 LYS 136 HA 0.10 0.07 0.45 -0.75 4.32 4.18 1gnjA1 LYS 136 HB2 0.26 -0.00 0.06 -0.04 1.87 2.15 1gnjA1 LYS 136 HB3 0.34 -0.02 -0.04 -0.04 1.79 2.03 1gnjA1 LYS 136 HG2 0.13 0.14 -0.05 -0.04 1.46 1.63 1gnjA1 LYS 136 HG3 0.15 -0.05 -0.10 -0.04 1.46 1.42 1gnjA1 LYS 136 HD2 0.12 0.01 -0.05 -0.04 1.69 1.73 1gnjA1 LYS 136 HD3 0.10 0.01 -0.10 -0.04 1.68 1.65 1gnjA1 LYS 136 HE2 0.08 0.01 -0.07 -0.04 2.99 2.97 1gnjA1 LYS 136 HE3 0.09 -0.00 -0.07 -0.04 2.99 2.97 1gnjA1 LYS 137 H -0.24 0.65 -0.13 -0.55 8.42 8.14 1gnjA1 LYS 137 HA -1.09 0.00 0.38 -0.75 4.32 2.86 1gnjA1 LYS 137 HB2 -0.72 0.17 0.18 -0.04 1.87 1.45 1gnjA1 LYS 137 HB3 -0.58 0.07 0.06 -0.04 1.79 1.29 1gnjA1 LYS 137 HG2 -0.54 -0.01 0.03 -0.04 1.46 0.90 1gnjA1 LYS 137 HG3 -1.45 -0.09 0.06 -0.04 1.46 -0.06 1gnjA1 LYS 137 HD2 -0.36 0.00 -0.01 -0.04 1.69 1.28 1gnjA1 LYS 137 HD3 -0.44 0.04 -0.04 -0.04 1.68 1.20 1gnjA1 LYS 137 HE2 -0.20 -0.07 0.01 -0.04 2.99 2.69 1gnjA1 LYS 137 HE3 -0.17 0.02 -0.00 -0.04 2.99 2.79 1gnjA1 TYR 138 H -0.18 0.37 -0.28 -0.55 8.29 7.65 1gnjA1 TYR 138 HA -0.19 0.06 0.49 -0.75 4.56 4.16 1gnjA1 TYR 138 HB2 -0.37 0.12 0.12 -0.04 3.06 2.89 1gnjA1 TYR 138 HB3 -0.29 -0.01 -0.06 -0.04 2.98 2.58 1gnjA1 TYR 138 HD2 -0.61 0.19 0.04 -0.04 7.15 6.73 1gnjA1 TYR 138 HE2 -0.37 0.00 -0.04 -0.04 6.85 6.41 1gnjA1 LEU 139 H -0.00 0.44 -0.22 -0.55 8.37 8.03 1gnjA1 LEU 139 HA -0.05 0.02 0.40 -0.75 4.35 3.96 1gnjA1 LEU 139 HB2 0.01 0.16 0.17 -0.04 1.64 1.94 1gnjA1 LEU 139 HB3 0.06 0.10 0.15 -0.04 1.64 1.92 1gnjA1 LEU 139 HG 0.01 -0.00 -0.11 -0.04 1.64 1.49 1gnjA1 LEU 139 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1gnjA1 LEU 139 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 1gnjA1 TYR 140 H 0.12 0.45 -0.40 -0.55 8.29 7.91 1gnjA1 TYR 140 HA 0.02 0.02 0.35 -0.75 4.56 4.19 1gnjA1 TYR 140 HB2 0.27 -0.08 0.05 -0.04 3.06 3.25 1gnjA1 TYR 140 HB3 -0.07 0.15 0.23 -0.04 2.98 3.25 1gnjA1 TYR 140 HD2 -0.00 0.06 0.00 -0.04 7.15 7.17 1gnjA1 TYR 140 HE2 0.25 0.06 -0.09 -0.04 6.85 7.02 1gnjA1 GLU 141 H -0.06 0.41 -0.06 -0.55 8.60 8.34 1gnjA1 GLU 141 HA -0.41 0.06 0.36 -0.75 4.29 3.54 1gnjA1 GLU 141 HB2 -0.11 0.03 0.17 -0.04 2.09 2.13 1gnjA1 GLU 141 HB3 -0.12 -0.02 0.02 -0.04 1.99 1.83 1gnjA1 GLU 141 HG2 -0.11 0.30 0.12 -0.04 2.34 2.61 1gnjA1 GLU 141 HG3 -0.28 -0.08 -0.00 -0.04 2.34 1.94 1gnjA1 ILE 142 H -0.09 0.65 -0.18 -0.55 8.25 8.08 1gnjA1 ILE 142 HA -0.01 0.05 0.48 -0.75 4.18 3.95 1gnjA1 ILE 142 HB -0.13 0.05 0.11 -0.04 1.89 1.88 1gnjA1 ILE 142 HG12 -0.06 0.17 0.03 -0.04 1.49 1.59 1gnjA1 ILE 142 HG13 -0.18 -0.08 -0.05 -0.04 1.21 0.86 1gnjA1 ILE 142 HG23 -0.27 -0.01 -0.12 -0.04 0.93 0.49 1gnjA1 ILE 142 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 1gnjA1 ALA 143 H -0.10 0.55 -0.14 -0.55 8.40 8.16 1gnjA1 ALA 143 HA -0.06 0.08 0.35 -0.75 4.34 3.95 1gnjA1 ALA 143 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.32 1gnjA1 ARG 144 H -0.19 0.42 -0.27 -0.55 8.46 7.86 1gnjA1 ARG 144 HA -0.09 0.23 0.37 -0.75 4.34 4.11 1gnjA1 ARG 144 HB2 -0.10 0.01 0.13 -0.04 1.90 1.90 1gnjA1 ARG 144 HB3 -0.25 -0.04 0.06 -0.04 1.80 1.53 1gnjA1 ARG 144 HG2 -0.29 0.11 0.08 -0.04 1.67 1.54 1gnjA1 ARG 144 HG3 -0.18 -0.05 -0.12 -0.04 1.67 1.28 1gnjA1 ARG 144 HD2 -1.30 -0.04 -0.15 -0.04 3.22 1.68 1gnjA1 ARG 144 HD3 -0.52 -0.17 -0.03 -0.04 3.22 2.47 1gnjA1 ARG 145 H -0.08 0.19 -0.47 -0.55 8.46 7.55 1gnjA1 ARG 145 HA -0.13 0.11 0.65 -0.75 4.34 4.22 1gnjA1 ARG 145 HB2 -0.01 0.07 0.14 -0.04 1.90 2.06 1gnjA1 ARG 145 HB3 -0.22 -0.09 0.08 -0.04 1.80 1.53 1gnjA1 ARG 145 HG2 -0.09 -0.04 -0.04 -0.04 1.67 1.47 1gnjA1 ARG 145 HG3 -0.10 0.12 0.02 -0.04 1.67 1.66 1gnjA1 ARG 145 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1gnjA1 ARG 145 HD3 -0.04 -0.07 0.00 -0.04 3.22 3.07 1gnjA1 HIS 146 H 0.04 0.24 -0.35 -0.55 8.41 7.79 1gnjA1 HIS 146 HA 0.06 0.20 0.84 -0.75 4.63 4.98 1gnjA1 HIS 146 HB2 -0.04 0.03 0.16 -0.04 3.26 3.37 1gnjA1 HIS 146 HB3 0.20 -0.16 0.14 -0.04 3.20 3.33 1gnjA1 HIS 146 HD2 0.12 -0.04 0.01 -0.04 6.97 7.02 1gnjA1 HIS 146 HE1 -0.04 -0.07 -0.05 -0.04 7.75 7.55 1gnjA1 PRO 147 HA -0.14 0.12 0.49 -0.51 4.44 4.41 1gnjA1 PRO 147 HB2 -0.41 -0.03 -0.02 -0.04 2.28 1.77 1gnjA1 PRO 147 HB3 -0.15 0.17 0.11 -0.04 2.02 2.11 1gnjA1 PRO 147 HG2 0.12 -0.10 -0.05 -0.04 2.03 1.96 1gnjA1 PRO 147 HG3 0.00 0.28 -0.10 -0.04 2.03 2.17 1gnjA1 PRO 147 HD2 0.01 0.19 -0.06 -0.04 3.68 3.78 1gnjA1 PRO 147 HD3 -0.05 0.27 -0.41 -0.04 3.65 3.41 1gnjA1 TYR 148 H 0.18 0.07 -0.36 -0.55 8.29 7.64 1gnjA1 TYR 148 HA -0.01 0.24 0.90 -0.75 4.56 4.94 1gnjA1 TYR 148 HB2 0.02 -0.01 0.02 -0.04 3.06 3.05 1gnjA1 TYR 148 HB3 -0.00 -0.03 0.08 -0.04 2.98 2.99 1gnjA1 TYR 148 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 1gnjA1 TYR 148 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.73 1gnjA1 PHE 149 H 0.27 0.36 -0.23 -0.55 8.34 8.19 1gnjA1 PHE 149 HA 0.10 -0.01 0.40 -0.75 4.62 4.36 1gnjA1 PHE 149 HB2 0.08 0.05 0.11 -0.04 3.15 3.35 1gnjA1 PHE 149 HB3 0.01 0.03 0.04 -0.04 3.06 3.09 1gnjA1 PHE 149 HD2 -0.02 0.05 -0.21 -0.04 7.28 7.06 1gnjA1 PHE 149 HE2 0.01 0.00 -0.17 -0.04 7.38 7.19 1gnjA1 PHE 149 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 1gnjA1 TYR 150 H 0.03 0.13 0.15 -0.55 8.29 8.05 1gnjA1 TYR 150 HA 0.01 0.07 0.36 -0.75 4.56 4.24 1gnjA1 TYR 150 HB2 -0.04 0.14 0.14 -0.04 3.06 3.25 1gnjA1 TYR 150 HB3 -0.01 -0.08 0.14 -0.04 2.98 2.99 1gnjA1 TYR 150 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 1gnjA1 TYR 150 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 1gnjA1 ALA 151 H -0.22 0.17 0.18 -0.55 8.40 7.98 1gnjA1 ALA 151 HA -0.13 0.12 0.30 -0.75 4.34 3.87 1gnjA1 ALA 151 HB3 -0.27 0.01 0.08 -0.04 1.41 1.19 1gnjA1 PRO 152 HA -0.53 0.03 0.42 -0.51 4.44 3.86 1gnjA1 PRO 152 HB2 -0.30 0.05 0.00 -0.04 2.28 1.99 1gnjA1 PRO 152 HB3 -0.28 0.10 0.11 -0.04 2.02 1.92 1gnjA1 PRO 152 HG2 -0.51 0.07 0.03 -0.04 2.03 1.58 1gnjA1 PRO 152 HG3 -0.38 0.01 0.04 -0.04 2.03 1.66 1gnjA1 PRO 152 HD2 -2.58 0.09 -0.14 -0.04 3.68 1.02 1gnjA1 PRO 152 HD3 -0.83 0.07 0.09 -0.04 3.65 2.94 1gnjA1 GLU 153 H -0.20 0.41 -0.37 -0.55 8.60 7.89 1gnjA1 GLU 153 HA -0.37 0.04 0.48 -0.75 4.29 3.69 1gnjA1 GLU 153 HB2 0.34 -0.03 0.06 -0.04 2.09 2.42 1gnjA1 GLU 153 HB3 0.57 0.09 -0.07 -0.04 1.99 2.55 1gnjA1 GLU 153 HG2 0.28 -0.06 0.05 -0.04 2.34 2.57 1gnjA1 GLU 153 HG3 0.36 -0.01 0.00 -0.04 2.34 2.65 1gnjA1 LEU 154 H 0.02 0.47 -0.15 -0.55 8.37 8.16 1gnjA1 LEU 154 HA -0.13 0.04 0.39 -0.75 4.35 3.90 1gnjA1 LEU 154 HB2 -0.04 0.11 -0.04 -0.04 1.64 1.63 1gnjA1 LEU 154 HB3 -0.12 0.03 0.00 -0.04 1.64 1.50 1gnjA1 LEU 154 HG -0.22 -0.07 -0.03 -0.04 1.64 1.27 1gnjA1 LEU 154 HD13 -1.03 -0.01 -0.05 -0.04 0.93 -0.19 1gnjA1 LEU 154 HD23 -0.14 0.03 -0.08 -0.04 0.89 0.66 1gnjA1 LEU 155 H -0.25 0.44 -0.35 -0.55 8.37 7.66 1gnjA1 LEU 155 HA -0.03 0.01 0.42 -0.75 4.35 3.99 1gnjA1 LEU 155 HB2 -0.19 0.03 0.02 -0.04 1.64 1.46 1gnjA1 LEU 155 HB3 -0.43 0.28 0.14 -0.04 1.64 1.59 1gnjA1 LEU 155 HG 0.06 -0.02 -0.18 -0.04 1.64 1.46 1gnjA1 LEU 155 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1gnjA1 LEU 155 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 1gnjA1 PHE 156 H -0.44 0.41 -0.13 -0.55 8.34 7.62 1gnjA1 PHE 156 HA -0.07 -0.02 0.38 -0.75 4.62 4.16 1gnjA1 PHE 156 HB2 -0.30 0.14 0.11 -0.04 3.15 3.07 1gnjA1 PHE 156 HB3 -0.32 -0.03 0.03 -0.04 3.06 2.70 1gnjA1 PHE 156 HD2 -0.38 -0.06 -0.06 -0.04 7.28 6.74 1gnjA1 PHE 156 HE2 0.02 -0.11 -0.08 -0.04 7.38 7.17 1gnjA1 PHE 156 HZ 0.03 0.62 0.04 -0.04 7.32 7.96 1gnjA1 PHE 157 H 0.22 0.44 -0.40 -0.55 8.34 8.05 1gnjA1 PHE 157 HA 0.11 0.04 0.49 -0.75 4.62 4.52 1gnjA1 PHE 157 HB2 0.01 0.16 0.14 -0.04 3.15 3.43 1gnjA1 PHE 157 HB3 0.17 -0.04 -0.05 -0.04 3.06 3.09 1gnjA1 PHE 157 HD2 0.12 0.07 -0.02 -0.04 7.28 7.41 1gnjA1 PHE 157 HE2 0.23 -0.02 -0.07 -0.04 7.38 7.48 1gnjA1 PHE 157 HZ 0.18 0.05 -0.18 -0.04 7.32 7.34 1gnjA1 ALA 158 H 0.19 0.49 -0.11 -0.55 8.40 8.42 1gnjA1 ALA 158 HA 0.23 -0.00 0.35 -0.75 4.34 4.16 1gnjA1 ALA 158 HB3 0.08 0.05 0.11 -0.04 1.41 1.61 1gnjA1 LYS 159 H 0.15 0.52 -0.25 -0.55 8.42 8.28 1gnjA1 LYS 159 HA 0.14 -0.03 0.38 -0.75 4.32 4.06 1gnjA1 LYS 159 HB2 0.10 0.17 0.07 -0.04 1.87 2.17 1gnjA1 LYS 159 HB3 0.08 -0.06 0.02 -0.04 1.79 1.80 1gnjA1 LYS 159 HG2 0.11 -0.08 -0.01 -0.04 1.46 1.44 1gnjA1 LYS 159 HG3 0.13 0.26 0.03 -0.04 1.46 1.84 1gnjA1 LYS 159 HD2 0.10 0.04 -0.03 -0.04 1.69 1.77 1gnjA1 LYS 159 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.64 1gnjA1 LYS 159 HE2 0.19 0.04 -0.15 -0.04 2.99 3.03 1gnjA1 LYS 159 HE3 0.14 -0.01 -0.07 -0.04 2.99 3.01 1gnjA1 ARG 160 H 0.10 0.45 -0.27 -0.55 8.46 8.19 1gnjA1 ARG 160 HA 0.01 -0.00 0.46 -0.75 4.34 4.06 1gnjA1 ARG 160 HB2 0.01 0.18 0.17 -0.04 1.90 2.21 1gnjA1 ARG 160 HB3 -0.07 -0.06 0.04 -0.04 1.80 1.67 1gnjA1 ARG 160 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 1gnjA1 ARG 160 HG3 -0.03 0.13 0.09 -0.04 1.67 1.82 1gnjA1 ARG 160 HD2 -0.15 -0.01 -0.04 -0.04 3.22 2.98 1gnjA1 ARG 160 HD3 -0.21 0.01 0.01 -0.04 3.22 2.99 1gnjA1 TYR 161 H 0.26 0.52 -0.20 -0.55 8.29 8.32 1gnjA1 TYR 161 HA 0.02 0.01 0.41 -0.75 4.56 4.25 1gnjA1 TYR 161 HB2 0.11 0.17 0.19 -0.04 3.06 3.49 1gnjA1 TYR 161 HB3 0.19 -0.07 -0.04 -0.04 2.98 3.02 1gnjA1 TYR 161 HD2 0.11 0.03 -0.14 -0.04 7.15 7.10 1gnjA1 TYR 161 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.71 1gnjA1 LYS 162 H 0.24 0.54 -0.13 -0.55 8.42 8.51 1gnjA1 LYS 162 HA 0.28 0.00 0.42 -0.75 4.32 4.26 1gnjA1 LYS 162 HB2 0.23 0.01 0.09 -0.04 1.87 2.16 1gnjA1 LYS 162 HB3 0.17 0.17 0.19 -0.04 1.79 2.28 1gnjA1 LYS 162 HG2 0.23 -0.01 -0.27 -0.04 1.46 1.37 1gnjA1 LYS 162 HG3 0.39 -0.05 0.01 -0.04 1.46 1.77 1gnjA1 LYS 162 HD2 0.19 -0.01 -0.03 -0.04 1.69 1.80 1gnjA1 LYS 162 HD3 0.15 0.03 -0.02 -0.04 1.68 1.79 1gnjA1 LYS 162 HE2 0.16 0.01 -0.05 -0.04 2.99 3.07 1gnjA1 LYS 162 HE3 0.21 -0.02 -0.04 -0.04 2.99 3.11 1gnjA1 ALA 163 H 0.10 0.60 -0.10 -0.55 8.40 8.45 1gnjA1 ALA 163 HA 0.08 -0.02 0.38 -0.75 4.34 4.03 1gnjA1 ALA 163 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 1gnjA1 ALA 164 H -0.03 0.44 -0.44 -0.55 8.40 7.82 1gnjA1 ALA 164 HA -0.12 0.02 0.39 -0.75 4.34 3.87 1gnjA1 ALA 164 HB3 -0.27 0.06 0.06 -0.04 1.41 1.22 1gnjA1 PHE 165 H -0.08 0.46 -0.18 -0.55 8.34 7.99 1gnjA1 PHE 165 HA -0.29 -0.02 0.53 -0.75 4.62 4.08 1gnjA1 PHE 165 HB2 -0.95 0.13 0.19 -0.04 3.15 2.48 1gnjA1 PHE 165 HB3 -2.09 -0.04 -0.00 -0.04 3.06 0.89 1gnjA1 PHE 165 HD2 -0.26 0.08 -0.07 -0.04 7.28 6.99 1gnjA1 PHE 165 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.19 1gnjA1 PHE 165 HZ 0.00 -0.01 -0.09 -0.04 7.32 7.18 1gnjA1 THR 166 H 0.08 0.64 -0.04 -0.55 8.28 8.41 1gnjA1 THR 166 HA 0.38 0.01 0.35 -0.75 4.39 4.38 1gnjA1 THR 166 HB 0.12 0.12 0.17 -0.04 4.32 4.70 1gnjA1 THR 166 HG23 0.14 -0.01 -0.11 -0.04 1.22 1.19 1gnjA1 GLU 167 H 0.02 0.62 -0.12 -0.55 8.60 8.58 1gnjA1 GLU 167 HA 0.04 0.03 0.40 -0.75 4.29 4.01 1gnjA1 GLU 167 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 1gnjA1 GLU 167 HB3 -0.03 0.07 0.07 -0.04 1.99 2.06 1gnjA1 GLU 167 HG2 -0.01 -0.04 -0.14 -0.04 2.34 2.11 1gnjA1 GLU 167 HG3 0.00 -0.04 0.05 -0.04 2.34 2.32 1gnjA1 CYS 168 H -0.06 0.42 -0.29 -0.55 8.50 8.03 1gnjA1 CYS 168 HA -0.02 0.17 1.12 -0.75 4.58 5.10 1gnjA1 CYS 168 HB2 -0.18 0.23 0.16 -0.04 2.97 3.14 1gnjA1 CYS 168 HB3 -0.09 -0.11 0.10 -0.04 2.97 2.83 1gnjA1 CYS 169 H 0.02 0.85 0.11 -0.55 8.50 8.93 1gnjA1 CYS 169 HA 0.03 -0.01 0.54 -0.75 4.58 4.39 1gnjA1 CYS 169 HB2 0.10 0.21 0.12 -0.04 2.97 3.36 1gnjA1 CYS 169 HB3 -0.08 -0.04 0.13 -0.04 2.97 2.94 1gnjA1 GLN 170 H 0.08 0.08 -0.61 -0.55 8.47 7.48 1gnjA1 GLN 170 HA 0.13 0.11 0.67 -0.75 4.36 4.52 1gnjA1 ALA 171 H 0.03 0.06 -0.34 -0.55 8.40 7.60 1gnjA1 ALA 171 HA 0.02 0.02 0.34 -0.75 4.34 3.96 1gnjA1 ALA 171 HB3 0.00 0.05 0.04 -0.04 1.41 1.46 1gnjA1 ALA 172 H 0.01 0.10 0.12 -0.55 8.40 8.08 1gnjA1 ALA 172 HA 0.02 0.13 0.42 -0.75 4.34 4.16 1gnjA1 ALA 172 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1gnjA1 ASP 173 H 0.01 0.12 -0.10 -0.55 8.40 7.88 1gnjA1 ASP 173 HA 0.01 0.15 0.70 -0.75 4.63 4.73 1gnjA1 ASP 173 HB2 0.00 0.05 0.08 -0.04 2.71 2.81 1gnjA1 ASP 173 HB3 -0.00 0.01 0.18 -0.04 2.70 2.85 1gnjA1 LYS 174 H 0.01 0.42 -0.16 -0.55 8.42 8.13 1gnjA1 LYS 174 HA -0.00 0.27 0.31 -0.75 4.32 4.15 1gnjA1 LYS 174 HB2 0.01 -0.17 0.10 -0.04 1.87 1.77 1gnjA1 LYS 174 HB3 0.01 -0.05 -0.04 -0.04 1.79 1.67 1gnjA1 LYS 174 HG2 0.03 0.21 -0.00 -0.04 1.46 1.66 1gnjA1 LYS 174 HG3 0.02 0.15 0.01 -0.04 1.46 1.60 1gnjA1 LYS 174 HD2 0.03 -0.16 0.01 -0.04 1.69 1.53 1gnjA1 LYS 174 HD3 0.03 -0.07 0.02 -0.04 1.68 1.61 1gnjA1 LYS 174 HE2 0.06 0.33 -0.03 -0.04 2.99 3.31 1gnjA1 LYS 174 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1gnjA1 ALA 175 H 0.00 0.11 -0.10 -0.55 8.40 7.87 1gnjA1 ALA 175 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1gnjA1 ALA 175 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1gnjA1 ALA 176 H -0.01 0.07 -0.20 -0.55 8.40 7.72 1gnjA1 ALA 176 HA -0.01 0.03 0.35 -0.75 4.34 3.96 1gnjA1 ALA 176 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1gnjA1 CYS 177 H -0.02 0.26 -0.57 -0.55 8.50 7.62 1gnjA1 CYS 177 HA -0.03 0.09 0.65 -0.75 4.58 4.53 1gnjA1 CYS 177 HB2 -0.02 -0.06 0.06 -0.04 2.97 2.91 1gnjA1 CYS 177 HB3 -0.04 0.14 0.26 -0.04 2.97 3.29 1gnjA1 LEU 178 H -0.07 0.58 0.21 -0.55 8.37 8.55 1gnjA1 LEU 178 HA -0.16 0.06 0.40 -0.75 4.35 3.89 1gnjA1 LEU 178 HB2 -0.15 0.06 0.09 -0.04 1.64 1.60 1gnjA1 LEU 178 HB3 -0.09 -0.10 0.13 -0.04 1.64 1.54 1gnjA1 LEU 178 HG -0.23 -0.04 -0.23 -0.04 1.64 1.10 1gnjA1 LEU 178 HD13 -0.74 0.02 -0.13 -0.04 0.93 0.04 1gnjA1 LEU 178 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.67 1gnjA1 LEU 179 H -0.05 0.28 0.10 -0.55 8.37 8.16 1gnjA1 LEU 179 HA -0.03 -0.04 0.35 -0.75 4.35 3.87 1gnjA1 LEU 179 HB2 -0.02 0.31 0.18 -0.04 1.64 2.07 1gnjA1 LEU 179 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.58 1gnjA1 LEU 179 HG 0.00 -0.00 0.01 -0.04 1.64 1.61 1gnjA1 LEU 179 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1gnjA1 LEU 179 HD23 0.00 -0.03 0.00 -0.04 0.89 0.83 1gnjA1 PRO 180 HA -0.02 0.00 0.55 -0.51 4.44 4.47 1gnjA1 PRO 180 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 1gnjA1 PRO 180 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 1gnjA1 PRO 180 HG2 -0.04 0.18 0.06 -0.04 2.03 2.19 1gnjA1 PRO 180 HG3 -0.02 0.15 0.09 -0.04 2.03 2.20 1gnjA1 PRO 180 HD2 -0.04 0.06 -0.74 -0.04 3.68 2.92 1gnjA1 PRO 180 HD3 -0.02 0.02 -0.02 -0.04 3.65 3.58 1gnjA1 LYS 181 H -0.08 0.47 -0.10 -0.55 8.42 8.16 1gnjA1 LYS 181 HA -0.07 0.03 0.47 -0.75 4.32 3.99 1gnjA1 LYS 181 HB2 -0.16 0.12 0.19 -0.04 1.87 1.98 1gnjA1 LYS 181 HB3 -0.16 -0.06 0.03 -0.04 1.79 1.56 1gnjA1 LYS 181 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 1gnjA1 LYS 181 HG3 -0.08 0.19 0.11 -0.04 1.46 1.64 1gnjA1 LYS 181 HD2 -0.12 0.00 -0.06 -0.04 1.69 1.47 1gnjA1 LYS 181 HD3 -0.11 -0.05 0.00 -0.04 1.68 1.47 1gnjA1 LYS 181 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1gnjA1 LYS 181 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.86 1gnjA1 LEU 182 H -0.09 0.54 -0.15 -0.55 8.37 8.13 1gnjA1 LEU 182 HA -0.10 0.05 0.46 -0.75 4.35 4.00 1gnjA1 LEU 182 HB2 -0.03 0.11 0.09 -0.04 1.64 1.77 1gnjA1 LEU 182 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.57 1gnjA1 LEU 182 HG -0.18 0.04 -0.12 -0.04 1.64 1.34 1gnjA1 LEU 182 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.81 1gnjA1 LEU 182 HD23 0.08 0.00 -0.06 -0.04 0.89 0.87 1gnjA1 ASP 183 H -0.02 0.52 -0.06 -0.55 8.40 8.29 1gnjA1 ASP 183 HA 0.02 0.01 0.40 -0.75 4.63 4.30 1gnjA1 ASP 183 HB2 -0.01 0.12 0.21 -0.04 2.71 2.99 1gnjA1 ASP 183 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.64 1gnjA1 GLU 184 H -0.03 0.46 -0.28 -0.55 8.60 8.21 1gnjA1 GLU 184 HA 0.01 0.01 0.45 -0.75 4.29 4.02 1gnjA1 GLU 184 HB2 -0.01 0.03 0.11 -0.04 2.09 2.19 1gnjA1 GLU 184 HB3 -0.03 0.11 0.15 -0.04 1.99 2.17 1gnjA1 GLU 184 HG2 0.02 -0.02 -0.21 -0.04 2.34 2.09 1gnjA1 GLU 184 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1gnjA1 LEU 185 H -0.08 0.53 -0.12 -0.55 8.37 8.15 1gnjA1 LEU 185 HA 0.02 0.01 0.41 -0.75 4.35 4.03 1gnjA1 LEU 185 HB2 -0.33 0.19 0.24 -0.04 1.64 1.69 1gnjA1 LEU 185 HB3 -0.46 -0.03 -0.04 -0.04 1.64 1.06 1gnjA1 LEU 185 HG -0.33 -0.04 -0.00 -0.04 1.64 1.23 1gnjA1 LEU 185 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.78 1gnjA1 LEU 185 HD23 -1.03 -0.00 -0.17 -0.04 0.89 -0.36 1gnjA1 ARG 186 H 0.02 0.54 -0.28 -0.55 8.46 8.19 1gnjA1 ARG 186 HA 0.04 0.02 0.40 -0.75 4.34 4.05 1gnjA1 ARG 186 HB2 0.07 0.06 0.08 -0.04 1.90 2.06 1gnjA1 ARG 186 HB3 0.03 0.11 0.15 -0.04 1.80 2.05 1gnjA1 ARG 186 HG2 0.02 -0.04 -0.16 -0.04 1.67 1.45 1gnjA1 ARG 186 HG3 0.03 -0.00 -0.00 -0.04 1.67 1.65 1gnjA1 ARG 186 HD2 0.03 0.01 -0.04 -0.04 3.22 3.17 1gnjA1 ARG 186 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1gnjA1 ASP 187 H 0.03 0.50 -0.02 -0.55 8.40 8.36 1gnjA1 ASP 187 HA 0.04 0.01 0.40 -0.75 4.63 4.32 1gnjA1 ASP 187 HB2 0.04 0.11 0.16 -0.04 2.71 2.98 1gnjA1 ASP 187 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1gnjA1 GLU 188 H 0.09 0.54 -0.21 -0.55 8.60 8.46 1gnjA1 GLU 188 HA 0.18 0.01 0.44 -0.75 4.29 4.16 1gnjA1 GLU 188 HB2 0.16 0.20 0.14 -0.04 2.09 2.56 1gnjA1 GLU 188 HB3 0.40 0.06 0.02 -0.04 1.99 2.42 1gnjA1 GLU 188 HG2 0.31 -0.03 0.00 -0.04 2.34 2.58 1gnjA1 GLU 188 HG3 0.19 -0.02 0.04 -0.04 2.34 2.51 1gnjA1 GLY 189 H -0.02 0.52 -0.20 -0.55 8.43 8.18 1gnjA1 GLY 189 HA2 -0.56 -0.00 0.47 -0.51 4.01 3.41 1gnjA1 GLY 189 HA3 -0.42 0.07 0.32 -0.51 4.01 3.47 1gnjA1 LYS 190 H -0.01 0.76 0.02 -0.55 8.42 8.63 1gnjA1 LYS 190 HA 0.03 0.04 0.50 -0.75 4.32 4.14 1gnjA1 LYS 190 HB2 0.04 0.06 0.15 -0.04 1.87 2.07 1gnjA1 LYS 190 HB3 0.05 -0.04 0.03 -0.04 1.79 1.78 1gnjA1 LYS 190 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 1gnjA1 LYS 190 HG3 0.01 0.11 -0.01 -0.04 1.46 1.52 1gnjA1 LYS 190 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 1gnjA1 LYS 190 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1gnjA1 LYS 190 HE2 0.03 -0.04 -0.10 -0.04 2.99 2.84 1gnjA1 LYS 190 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1gnjA1 ALA 191 H 0.08 0.66 -0.19 -0.55 8.40 8.40 1gnjA1 ALA 191 HA 0.09 -0.02 0.41 -0.75 4.34 4.06 1gnjA1 ALA 191 HB3 0.15 0.02 0.12 -0.04 1.41 1.65 1gnjA1 SER 192 H 0.14 0.73 -0.05 -0.55 8.46 8.72 1gnjA1 SER 192 HA 0.09 -0.01 0.37 -0.75 4.49 4.19 1gnjA1 SER 192 HB2 0.37 0.08 0.15 -0.04 3.95 4.51 1gnjA1 SER 192 HB3 0.26 0.08 0.16 -0.04 3.93 4.40 1gnjA1 SER 193 H 0.12 0.56 -0.27 -0.55 8.46 8.33 1gnjA1 SER 193 HA -0.12 -0.03 0.40 -0.75 4.49 3.99 1gnjA1 SER 193 HB2 0.24 0.11 0.16 -0.04 3.95 4.42 1gnjA1 SER 193 HB3 0.12 0.10 0.18 -0.04 3.93 4.29 1gnjA1 ALA 194 H 0.06 0.64 -0.07 -0.55 8.40 8.48 1gnjA1 ALA 194 HA 0.03 0.01 0.41 -0.75 4.34 4.04 1gnjA1 ALA 194 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 1gnjA1 LYS 195 H 0.01 0.61 -0.13 -0.55 8.42 8.35 1gnjA1 LYS 195 HA -0.02 -0.02 0.44 -0.75 4.32 3.97 1gnjA1 LYS 195 HB2 0.00 0.11 0.13 -0.04 1.87 2.07 1gnjA1 LYS 195 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.70 1gnjA1 LYS 195 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1gnjA1 LYS 195 HG3 0.03 0.35 0.08 -0.04 1.46 1.88 1gnjA1 LYS 195 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 1gnjA1 LYS 195 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1gnjA1 LYS 195 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1gnjA1 LYS 195 HE3 0.04 -0.02 -0.14 -0.04 2.99 2.82 1gnjA1 GLN 196 H -0.05 0.55 -0.13 -0.55 8.47 8.30 1gnjA1 GLN 196 HA -0.04 -0.04 0.37 -0.75 4.36 3.89 1gnjA1 GLN 196 HB2 -0.18 0.16 0.21 -0.04 2.15 2.30 1gnjA1 GLN 196 HB3 -0.08 0.13 0.14 -0.04 2.02 2.17 1gnjA1 GLN 196 HG2 -0.07 0.11 -0.05 -0.04 2.40 2.35 1gnjA1 GLN 196 HG3 -0.06 -0.04 0.05 -0.04 2.39 2.29 1gnjA1 GLN 196 HE21 -0.08 -0.09 0.05 -0.04 6.97 6.82 1gnjA1 GLN 196 HE22 -0.09 0.05 0.03 -0.04 7.69 7.63 1gnjA1 ARG 197 H -0.02 0.48 -0.15 -0.55 8.46 8.22 1gnjA1 ARG 197 HA -0.06 0.04 0.44 -0.75 4.34 4.01 1gnjA1 ARG 197 HB2 -0.01 0.08 0.14 -0.04 1.90 2.06 1gnjA1 ARG 197 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.70 1gnjA1 ARG 197 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.62 1gnjA1 ARG 197 HG3 0.02 0.09 0.05 -0.04 1.67 1.79 1gnjA1 ARG 197 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1gnjA1 ARG 197 HD3 0.06 0.04 0.01 -0.04 3.22 3.29 1gnjA1 LEU 198 H -0.03 0.62 -0.11 -0.55 8.37 8.30 1gnjA1 LEU 198 HA -0.05 -0.02 0.46 -0.75 4.35 3.98 1gnjA1 LEU 198 HB2 -0.03 0.07 0.15 -0.04 1.64 1.79 1gnjA1 LEU 198 HB3 -0.05 0.10 0.30 -0.04 1.64 1.95 1gnjA1 LEU 198 HG -0.09 -0.05 -0.24 -0.04 1.64 1.22 1gnjA1 LEU 198 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1gnjA1 LEU 198 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1gnjA1 LYS 199 H -0.07 0.83 0.02 -0.55 8.42 8.65 1gnjA1 LYS 199 HA -0.17 -0.05 0.39 -0.75 4.32 3.74 1gnjA1 LYS 199 HB2 -0.00 0.16 0.10 -0.04 1.87 2.09 1gnjA1 LYS 199 HB3 -0.10 -0.07 -0.01 -0.04 1.79 1.57 1gnjA1 LYS 199 HG2 -0.34 -0.08 0.02 -0.04 1.46 1.02 1gnjA1 LYS 199 HG3 -0.11 0.13 0.05 -0.04 1.46 1.49 1gnjA1 LYS 199 HD2 0.10 0.03 -0.06 -0.04 1.69 1.71 1gnjA1 LYS 199 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 1gnjA1 LYS 199 HE2 -0.19 -0.04 -0.03 -0.04 2.99 2.69 1gnjA1 LYS 199 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1gnjA1 CYS 200 H -0.05 0.44 -0.27 -0.55 8.50 8.06 1gnjA1 CYS 200 HA -0.07 0.00 0.47 -0.75 4.58 4.22 1gnjA1 CYS 200 HB2 -0.08 0.13 0.14 -0.04 2.97 3.12 1gnjA1 CYS 200 HB3 -0.08 -0.02 0.03 -0.04 2.97 2.86 1gnjA1 ALA 201 H -0.09 0.56 -0.09 -0.55 8.40 8.24 1gnjA1 ALA 201 HA -0.11 0.03 0.48 -0.75 4.34 4.00 1gnjA1 ALA 201 HB3 -0.09 0.03 0.14 -0.04 1.41 1.45 1gnjA1 SER 202 H -0.10 0.62 -0.13 -0.55 8.46 8.30 1gnjA1 SER 202 HA -0.20 -0.05 0.38 -0.75 4.49 3.87 1gnjA1 SER 202 HB2 -0.07 0.17 0.13 -0.04 3.95 4.14 1gnjA1 SER 202 HB3 0.09 -0.12 -0.03 -0.04 3.93 3.82 1gnjA1 LEU 203 H -0.09 0.59 -0.17 -0.55 8.37 8.16 1gnjA1 LEU 203 HA -0.01 -0.06 0.25 -0.75 4.35 3.77 1gnjA1 LEU 203 HB2 -0.24 0.04 0.07 -0.04 1.64 1.47 1gnjA1 LEU 203 HB3 -0.13 0.21 0.08 -0.04 1.64 1.75 1gnjA1 LEU 203 HG -0.14 0.01 -0.20 -0.04 1.64 1.27 1gnjA1 LEU 203 HD13 -0.28 -0.04 -0.07 -0.04 0.93 0.51 1gnjA1 LEU 203 HD23 -0.29 -0.00 -0.15 -0.04 0.89 0.41 1gnjA1 GLN 204 H -0.10 0.36 -0.58 -0.55 8.47 7.60 1gnjA1 GLN 204 HA -0.07 -0.03 0.40 -0.75 4.36 3.90 1gnjA1 LYS 205 H -0.22 0.56 0.12 -0.55 8.42 8.33 1gnjA1 LYS 205 HA -0.17 0.01 0.40 -0.75 4.32 3.81 1gnjA1 LYS 205 HB2 -0.91 -0.12 0.25 -0.04 1.87 1.05 1gnjA1 LYS 205 HB3 -0.68 -0.02 0.05 -0.04 1.79 1.10 1gnjA1 LYS 205 HG2 -0.24 -0.02 0.06 -0.04 1.46 1.21 1gnjA1 LYS 205 HG3 -0.27 0.12 0.11 -0.04 1.46 1.38 1gnjA1 LYS 205 HD2 -0.55 -0.04 -0.02 -0.04 1.69 1.03 1gnjA1 LYS 205 HD3 -0.50 0.01 0.02 -0.04 1.68 1.16 1gnjA1 LYS 205 HE2 -0.14 -0.00 0.01 -0.04 2.99 2.81 1gnjA1 LYS 205 HE3 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1gnjA1 PHE 206 H -0.50 0.22 0.08 -0.55 8.34 7.59 1gnjA1 PHE 206 HA 0.01 0.01 0.39 -0.75 4.62 4.27 1gnjA1 PHE 206 HB2 0.01 0.17 0.03 -0.04 3.15 3.32 1gnjA1 PHE 206 HB3 0.03 -0.16 0.09 -0.04 3.06 2.98 1gnjA1 PHE 206 HD2 -0.01 0.03 0.01 -0.04 7.28 7.27 1gnjA1 PHE 206 HE2 -0.01 0.07 0.01 -0.04 7.38 7.41 1gnjA1 PHE 206 HZ 0.00 0.19 -0.03 -0.04 7.32 7.44 1gnjA1 GLY 207 H 0.06 0.39 -0.55 -0.55 8.43 7.79 1gnjA1 GLY 207 HA2 0.04 0.15 0.38 -0.51 4.01 4.07 1gnjA1 GLY 207 HA3 0.08 0.04 0.60 -0.51 4.01 4.21 1gnjA1 GLU 208 H 0.05 0.18 0.18 -0.55 8.60 8.46 1gnjA1 GLU 208 HA 0.12 0.11 0.39 -0.75 4.29 4.16 1gnjA1 GLU 208 HB2 0.03 0.08 0.15 -0.04 2.09 2.32 1gnjA1 GLU 208 HB3 0.06 -0.03 0.12 -0.04 1.99 2.10 1gnjA1 GLU 208 HG2 0.10 -0.04 -0.13 -0.04 2.34 2.23 1gnjA1 GLU 208 HG3 0.09 0.02 0.05 -0.04 2.34 2.47 1gnjA1 ARG 209 H 0.09 0.15 -0.09 -0.55 8.46 8.06 1gnjA1 ARG 209 HA 0.10 0.04 0.36 -0.75 4.34 4.08 1gnjA1 ARG 209 HB2 0.07 0.01 0.11 -0.04 1.90 2.05 1gnjA1 ARG 209 HB3 0.08 0.06 0.10 -0.04 1.80 1.99 1gnjA1 ARG 209 HG2 0.07 0.02 -0.18 -0.04 1.67 1.54 1gnjA1 ARG 209 HG3 0.08 -0.04 0.00 -0.04 1.67 1.67 1gnjA1 ARG 209 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 1gnjA1 ARG 209 HD3 0.06 0.05 -0.01 -0.04 3.22 3.28 1gnjA1 ALA 210 H 0.12 0.28 -0.22 -0.55 8.40 8.03 1gnjA1 ALA 210 HA 0.07 -0.02 0.34 -0.75 4.34 3.98 1gnjA1 ALA 210 HB3 0.09 0.06 -0.02 -0.04 1.41 1.50 1gnjA1 PHE 211 H 0.26 0.39 -0.35 -0.55 8.34 8.09 1gnjA1 PHE 211 HA 0.10 0.03 0.40 -0.75 4.62 4.39 1gnjA1 PHE 211 HB2 0.00 0.08 0.01 -0.04 3.15 3.20 1gnjA1 PHE 211 HB3 0.04 0.07 0.12 -0.04 3.06 3.25 1gnjA1 PHE 211 HD2 -0.08 0.01 -0.12 -0.04 7.28 7.05 1gnjA1 PHE 211 HE2 -0.30 0.01 -0.15 -0.04 7.38 6.91 1gnjA1 PHE 211 HZ -0.45 0.03 -0.09 -0.04 7.32 6.78 1gnjA1 LYS 212 H 0.22 0.68 -0.03 -0.55 8.42 8.74 1gnjA1 LYS 212 HA 0.07 0.04 0.37 -0.75 4.32 4.04 1gnjA1 LYS 212 HB2 0.11 0.14 0.15 -0.04 1.87 2.22 1gnjA1 LYS 212 HB3 0.09 -0.07 -0.03 -0.04 1.79 1.73 1gnjA1 LYS 212 HG2 0.16 0.00 -0.02 -0.04 1.46 1.57 1gnjA1 LYS 212 HG3 0.20 0.17 0.05 -0.04 1.46 1.84 1gnjA1 LYS 212 HD2 0.10 -0.04 -0.08 -0.04 1.69 1.63 1gnjA1 LYS 212 HD3 0.09 -0.03 -0.05 -0.04 1.68 1.64 1gnjA1 LYS 212 HE2 0.08 0.01 -0.05 -0.04 2.99 3.00 1gnjA1 LYS 212 HE3 0.10 -0.01 -0.06 -0.04 2.99 2.97 1gnjA1 ALA 213 H 0.08 0.52 -0.21 -0.55 8.40 8.25 1gnjA1 ALA 213 HA 0.03 -0.00 0.39 -0.75 4.34 4.00 1gnjA1 ALA 213 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1gnjA1 TRP 214 H 0.14 0.61 -0.12 -0.55 7.97 8.05 1gnjA1 TRP 214 HA -0.12 -0.06 0.35 -0.75 4.62 4.03 1gnjA1 TRP 214 HB2 -0.13 0.04 0.12 -0.04 3.23 3.21 1gnjA1 TRP 214 HB3 -0.35 0.17 0.16 -0.04 3.23 3.16 1gnjA1 TRP 214 HD1 -0.09 -0.05 -0.05 -0.04 7.22 6.99 1gnjA1 TRP 214 HE1 -0.07 -0.06 -0.02 -0.04 10.20 10.01 1gnjA1 TRP 214 HE3 -0.56 0.09 -0.23 -0.04 7.59 6.85 1gnjA1 TRP 214 HZ2 -0.07 -0.00 -0.02 -0.04 7.44 7.31 1gnjA1 TRP 214 HZ3 -0.17 0.02 -0.08 -0.04 7.13 6.86 1gnjA1 TRP 214 HH2 -0.06 0.05 -0.04 -0.04 7.19 7.10 1gnjA1 ALA 215 H -0.10 0.65 -0.29 -0.55 8.40 8.11 1gnjA1 ALA 215 HA -0.28 -0.00 0.38 -0.75 4.34 3.68 1gnjA1 ALA 215 HB3 -0.18 0.02 0.06 -0.04 1.41 1.27 1gnjA1 VAL 216 H -0.07 0.67 -0.03 -0.55 8.24 8.26 1gnjA1 VAL 216 HA -0.01 0.00 0.36 -0.75 4.13 3.72 1gnjA1 VAL 216 HB 0.00 0.09 0.18 -0.04 2.12 2.34 1gnjA1 VAL 216 HG13 0.13 -0.00 -0.18 -0.04 0.97 0.87 1gnjA1 VAL 216 HG23 0.06 0.04 0.01 -0.04 0.95 1.02 1gnjA1 ALA 217 H -0.18 0.51 -0.18 -0.55 8.40 8.00 1gnjA1 ALA 217 HA -0.15 0.01 0.27 -0.75 4.34 3.72 1gnjA1 ALA 217 HB3 -0.28 0.01 0.05 -0.04 1.41 1.16 1gnjA1 ARG 218 H -0.58 0.51 -0.12 -0.55 8.46 7.72 1gnjA1 ARG 218 HA -0.43 0.01 0.37 -0.75 4.34 3.53 1gnjA1 ARG 218 HB2 -1.37 0.02 0.12 -0.04 1.90 0.62 1gnjA1 ARG 218 HB3 -0.61 0.05 0.14 -0.04 1.80 1.34 1gnjA1 ARG 218 HG2 -0.38 -0.02 -0.05 -0.04 1.67 1.18 1gnjA1 ARG 218 HG3 -0.32 0.02 -0.17 -0.04 1.67 1.16 1gnjA1 ARG 218 HD2 -0.37 -0.01 0.05 -0.04 3.22 2.85 1gnjA1 ARG 218 HD3 -0.70 -0.07 0.02 -0.04 3.22 2.42 1gnjA1 LEU 219 H -0.23 0.78 -0.06 -0.55 8.37 8.32 1gnjA1 LEU 219 HA -0.30 0.02 0.39 -0.75 4.35 3.71 1gnjA1 LEU 219 HB2 -0.03 0.12 0.11 -0.04 1.64 1.80 1gnjA1 LEU 219 HB3 0.08 -0.07 -0.06 -0.04 1.64 1.55 1gnjA1 LEU 219 HG -0.04 0.04 0.00 -0.04 1.64 1.60 1gnjA1 LEU 219 HD13 0.08 -0.03 -0.14 -0.04 0.93 0.81 1gnjA1 LEU 219 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 1gnjA1 SER 220 H -0.09 0.56 -0.28 -0.55 8.46 8.10 1gnjA1 SER 220 HA 0.07 0.06 0.29 -0.75 4.49 4.16 1gnjA1 SER 220 HB2 -0.07 0.07 0.03 -0.04 3.95 3.94 1gnjA1 SER 220 HB3 -0.07 0.00 0.01 -0.04 3.93 3.83 1gnjA1 GLN 221 H -0.18 0.43 -0.25 -0.55 8.47 7.92 1gnjA1 GLN 221 HA -0.14 0.10 0.32 -0.75 4.36 3.89 1gnjA1 GLN 221 HB2 -0.20 0.07 0.12 -0.04 2.15 2.10 1gnjA1 GLN 221 HB3 -0.14 -0.07 0.06 -0.04 2.02 1.83 1gnjA1 GLN 221 HG2 -0.13 0.19 -0.05 -0.04 2.40 2.37 1gnjA1 GLN 221 HG3 -0.18 0.22 0.03 -0.04 2.39 2.42 1gnjA1 GLN 221 HE21 -0.06 0.40 0.04 -0.04 6.97 7.31 1gnjA1 GLN 221 HE22 -0.07 0.39 0.20 -0.04 7.69 8.16 1gnjA1 ARG 222 H -0.31 0.30 -0.26 -0.55 8.46 7.64 1gnjA1 ARG 222 HA -0.21 0.01 0.59 -0.75 4.34 3.97 1gnjA1 ARG 222 HB2 -0.65 0.08 0.10 -0.04 1.90 1.39 1gnjA1 ARG 222 HB3 -1.21 -0.05 -0.11 -0.04 1.80 0.39 1gnjA1 ARG 222 HG2 -0.22 -0.01 -0.20 -0.04 1.67 1.21 1gnjA1 ARG 222 HG3 -0.24 -0.04 -0.06 -0.04 1.67 1.28 1gnjA1 ARG 222 HD2 -0.34 -0.07 -0.08 -0.04 3.22 2.68 1gnjA1 ARG 222 HD3 -0.24 -0.01 -0.15 -0.04 3.22 2.78 1gnjA1 PHE 223 H -0.21 0.61 -0.10 -0.55 8.34 8.09 1gnjA1 PHE 223 HA -0.01 0.08 0.96 -0.75 4.62 4.90 1gnjA1 PHE 223 HB2 0.03 0.00 0.19 -0.04 3.15 3.32 1gnjA1 PHE 223 HB3 0.02 0.11 0.19 -0.04 3.06 3.34 1gnjA1 PHE 223 HD2 0.00 0.03 -0.14 -0.04 7.28 7.14 1gnjA1 PHE 223 HE2 0.01 -0.03 -0.13 -0.04 7.38 7.19 1gnjA1 PHE 223 HZ 0.01 0.02 -0.12 -0.04 7.32 7.18 1gnjA1 PRO 224 HA -0.01 0.10 0.48 -0.51 4.44 4.50 1gnjA1 PRO 224 HB2 -0.07 -0.12 0.06 -0.04 2.28 2.11 1gnjA1 PRO 224 HB3 -0.09 0.18 0.18 -0.04 2.02 2.25 1gnjA1 PRO 224 HG2 -0.00 -0.02 -0.34 -0.04 2.03 1.63 1gnjA1 PRO 224 HG3 -0.04 0.18 -0.20 -0.04 2.03 1.93 1gnjA1 PRO 224 HD2 0.08 -0.00 -0.04 -0.04 3.68 3.68 1gnjA1 PRO 224 HD3 -0.03 0.33 -0.54 -0.04 3.65 3.38 1gnjA1 LYS 225 H 0.08 0.10 -0.32 -0.55 8.42 7.72 1gnjA1 LYS 225 HA 0.04 0.12 0.65 -0.75 4.32 4.37 1gnjA1 LYS 225 HB2 0.04 0.01 -0.06 -0.04 1.87 1.82 1gnjA1 LYS 225 HB3 0.03 -0.06 0.03 -0.04 1.79 1.74 1gnjA1 LYS 225 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.35 1gnjA1 LYS 225 HG3 0.01 0.17 -0.01 -0.04 1.46 1.59 1gnjA1 LYS 225 HD2 0.01 -0.10 -0.01 -0.04 1.69 1.55 1gnjA1 LYS 225 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1gnjA1 LYS 225 HE2 -0.01 -0.05 -0.12 -0.04 2.99 2.77 1gnjA1 LYS 225 HE3 -0.00 0.55 0.05 -0.04 2.99 3.55 1gnjA1 ALA 226 H 0.15 0.37 -0.24 -0.55 8.40 8.13 1gnjA1 ALA 226 HA 0.07 0.09 0.57 -0.75 4.34 4.31 1gnjA1 ALA 226 HB3 0.09 0.01 0.16 -0.04 1.41 1.63 1gnjA1 GLU 227 H 0.05 0.11 0.23 -0.55 8.60 8.45 1gnjA1 GLU 227 HA 0.13 0.21 0.58 -0.75 4.29 4.46 1gnjA1 GLU 227 HB2 0.02 -0.09 0.17 -0.04 2.09 2.15 1gnjA1 GLU 227 HB3 0.04 -0.14 0.15 -0.04 1.99 1.99 1gnjA1 GLU 227 HG2 0.08 0.12 0.05 -0.04 2.34 2.54 1gnjA1 GLU 227 HG3 0.05 0.09 0.12 -0.04 2.34 2.56 1gnjA1 PHE 228 H -0.06 0.20 0.17 -0.55 8.34 8.09 1gnjA1 PHE 228 HA -0.71 0.17 0.35 -0.75 4.62 3.67 1gnjA1 PHE 228 HB2 -0.76 0.10 0.12 -0.04 3.15 2.56 1gnjA1 PHE 228 HB3 -0.22 -0.04 0.08 -0.04 3.06 2.84 1gnjA1 PHE 228 HD2 -0.31 0.03 -0.08 -0.04 7.28 6.88 1gnjA1 PHE 228 HE2 0.01 0.03 -0.15 -0.04 7.38 7.22 1gnjA1 PHE 228 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 1gnjA1 ALA 229 H -0.03 0.08 -0.22 -0.55 8.40 7.68 1gnjA1 ALA 229 HA -0.20 0.09 0.42 -0.75 4.34 3.90 1gnjA1 ALA 229 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1gnjA1 GLU 230 H -0.06 0.13 -0.24 -0.55 8.60 7.89 1gnjA1 GLU 230 HA -0.00 0.04 0.41 -0.75 4.29 3.98 1gnjA1 GLU 230 HB2 0.00 -0.10 0.16 -0.04 2.09 2.12 1gnjA1 GLU 230 HB3 0.01 0.16 0.11 -0.04 1.99 2.22 1gnjA1 GLU 230 HG2 0.00 0.23 0.01 -0.04 2.34 2.53 1gnjA1 GLU 230 HG3 0.04 -0.01 -0.09 -0.04 2.34 2.24 1gnjA1 VAL 231 H -0.10 0.52 -0.14 -0.55 8.24 7.97 1gnjA1 VAL 231 HA 0.02 0.05 0.30 -0.75 4.13 3.74 1gnjA1 VAL 231 HB -0.20 0.02 0.03 -0.04 2.12 1.93 1gnjA1 VAL 231 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.83 1gnjA1 VAL 231 HG23 0.16 0.05 -0.11 -0.04 0.95 1.02 1gnjA1 SER 232 H -0.40 0.45 -0.40 -0.55 8.46 7.57 1gnjA1 SER 232 HA -0.24 0.02 0.44 -0.75 4.49 3.95 1gnjA1 SER 232 HB2 -0.31 0.10 0.16 -0.04 3.95 3.86 1gnjA1 SER 232 HB3 -0.23 -0.08 0.01 -0.04 3.93 3.59 1gnjA1 LYS 233 H -0.13 0.56 -0.08 -0.55 8.42 8.22 1gnjA1 LYS 233 HA -0.08 -0.05 0.38 -0.75 4.32 3.82 1gnjA1 LYS 233 HB2 -0.06 0.09 0.19 -0.04 1.87 2.05 1gnjA1 LYS 233 HB3 -0.04 0.17 0.16 -0.04 1.79 2.03 1gnjA1 LYS 233 HG2 -0.10 -0.06 0.06 -0.04 1.46 1.32 1gnjA1 LYS 233 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 1gnjA1 LYS 233 HD2 -0.34 0.06 -0.14 -0.04 1.69 1.23 1gnjA1 LYS 233 HD3 -0.26 -0.07 -0.20 -0.04 1.68 1.11 1gnjA1 LYS 233 HE2 -0.28 -0.04 -0.02 -0.04 2.99 2.62 1gnjA1 LYS 233 HE3 -0.33 0.01 -0.04 -0.04 2.99 2.59 1gnjA1 LEU 234 H -0.03 0.57 -0.24 -0.55 8.37 8.12 1gnjA1 LEU 234 HA -0.02 -0.01 0.41 -0.75 4.35 3.97 1gnjA1 LEU 234 HB2 0.06 0.10 0.07 -0.04 1.64 1.83 1gnjA1 LEU 234 HB3 0.10 -0.03 -0.05 -0.04 1.64 1.63 1gnjA1 LEU 234 HG 0.07 0.13 -0.05 -0.04 1.64 1.75 1gnjA1 LEU 234 HD13 0.11 0.00 -0.11 -0.04 0.93 0.90 1gnjA1 LEU 234 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1gnjA1 VAL 235 H -0.02 0.65 -0.11 -0.55 8.24 8.21 1gnjA1 VAL 235 HA 0.07 0.02 0.34 -0.75 4.13 3.81 1gnjA1 VAL 235 HB -0.01 0.06 0.15 -0.04 2.12 2.28 1gnjA1 VAL 235 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.88 1gnjA1 VAL 235 HG23 -0.01 0.09 -0.04 -0.04 0.95 0.95 1gnjA1 THR 236 H -0.00 0.62 -0.19 -0.55 8.28 8.16 1gnjA1 THR 236 HA 0.05 -0.00 0.41 -0.75 4.39 4.09 1gnjA1 THR 236 HB -0.02 0.15 0.17 -0.04 4.32 4.58 1gnjA1 THR 236 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.05 1gnjA1 ASP 237 H -0.01 0.54 -0.03 -0.55 8.40 8.35 1gnjA1 ASP 237 HA 0.00 -0.03 0.42 -0.75 4.63 4.27 1gnjA1 ASP 237 HB2 -0.04 0.14 0.15 -0.04 2.71 2.92 1gnjA1 ASP 237 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.60 1gnjA1 LEU 238 H 0.08 0.73 -0.17 -0.55 8.37 8.46 1gnjA1 LEU 238 HA 0.14 -0.02 0.38 -0.75 4.35 4.10 1gnjA1 LEU 238 HB2 0.14 0.32 0.12 -0.04 1.64 2.18 1gnjA1 LEU 238 HB3 0.25 0.05 -0.00 -0.04 1.64 1.90 1gnjA1 LEU 238 HG 0.18 0.03 -0.06 -0.04 1.64 1.75 1gnjA1 LEU 238 HD13 0.46 -0.02 -0.06 -0.04 0.93 1.27 1gnjA1 LEU 238 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98 1gnjA1 THR 239 H 0.16 0.46 -0.45 -0.55 8.28 7.90 1gnjA1 THR 239 HA 0.20 0.03 0.48 -0.75 4.39 4.34 1gnjA1 THR 239 HB 0.12 0.25 0.24 -0.04 4.32 4.89 1gnjA1 THR 239 HG23 0.04 -0.04 -0.12 -0.04 1.22 1.06 1gnjA1 LYS 240 H 0.06 0.44 -0.03 -0.55 8.42 8.33 1gnjA1 LYS 240 HA 0.00 0.01 0.46 -0.75 4.32 4.04 1gnjA1 LYS 240 HB2 0.01 0.00 0.12 -0.04 1.87 1.97 1gnjA1 LYS 240 HB3 0.02 0.15 0.19 -0.04 1.79 2.11 1gnjA1 VAL 241 H 0.04 0.59 -0.19 -0.55 8.24 8.13 1gnjA1 VAL 241 HA -0.01 -0.05 0.33 -0.75 4.13 3.64 1gnjA1 VAL 241 HB 0.04 0.15 0.10 -0.04 2.12 2.37 1gnjA1 VAL 241 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.63 1gnjA1 VAL 241 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1gnjA1 HIS 242 H 0.08 0.48 -0.22 -0.55 8.41 8.21 1gnjA1 HIS 242 HA -0.08 0.04 0.44 -0.75 4.63 4.28 1gnjA1 HIS 242 HB2 -0.33 0.10 0.15 -0.04 3.26 3.14 1gnjA1 HIS 242 HB3 -0.43 -0.01 -0.09 -0.04 3.20 2.63 1gnjA1 HIS 242 HD2 -0.10 0.00 -0.08 -0.04 6.97 6.75 1gnjA1 HIS 242 HE1 0.18 0.00 -0.05 -0.04 7.75 7.84 1gnjA1 THR 243 H -0.06 0.50 -0.13 -0.55 8.28 8.03 1gnjA1 THR 243 HA -0.08 0.06 0.37 -0.75 4.39 3.99 1gnjA1 THR 243 HB -0.04 0.03 0.18 -0.04 4.32 4.46 1gnjA1 THR 243 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.03 1gnjA1 GLU 244 H -0.01 0.59 -0.09 -0.55 8.60 8.54 1gnjA1 GLU 244 HA 0.06 -0.04 0.34 -0.75 4.29 3.90 1gnjA1 GLU 244 HB2 0.01 0.16 0.11 -0.04 2.09 2.33 1gnjA1 GLU 244 HB3 0.00 0.07 0.12 -0.04 1.99 2.14 1gnjA1 CYS 245 H -0.04 0.74 -0.03 -0.55 8.50 8.62 1gnjA1 CYS 245 HA 0.02 -0.09 0.27 -0.75 4.58 4.02 1gnjA1 CYS 245 HB2 -0.18 0.12 0.10 -0.04 2.97 2.96 1gnjA1 CYS 245 HB3 -0.12 -0.03 0.02 -0.04 2.97 2.80 1gnjA1 CYS 246 H -0.00 0.49 -0.51 -0.55 8.50 7.93 1gnjA1 CYS 246 HA 0.02 0.10 0.67 -0.75 4.58 4.62 1gnjA1 CYS 246 HB2 -0.02 0.10 0.15 -0.04 2.97 3.15 1gnjA1 CYS 246 HB3 -0.03 -0.05 0.05 -0.04 2.97 2.89 1gnjA1 HIS 247 H 0.13 0.54 0.04 -0.55 8.41 8.58 1gnjA1 HIS 247 HA 0.01 0.03 0.44 -0.75 4.63 4.37 1gnjA1 HIS 247 HB2 0.00 0.04 0.16 -0.04 3.26 3.42 1gnjA1 HIS 247 HB3 0.03 -0.04 0.13 -0.04 3.20 3.28 1gnjA1 HIS 247 HD2 0.02 0.08 0.13 -0.04 6.97 7.15 1gnjA1 HIS 247 HE1 0.02 -0.07 -0.00 -0.04 7.75 7.65 1gnjA1 GLY 248 H 0.11 0.20 -0.71 -0.55 8.43 7.48 1gnjA1 GLY 248 HA2 0.16 0.12 0.20 -0.51 4.01 3.98 1gnjA1 GLY 248 HA3 0.12 0.23 0.69 -0.51 4.01 4.55 1gnjA1 ASP 249 H 0.01 0.17 -0.21 -0.55 8.40 7.82 1gnjA1 ASP 249 HA 0.05 0.14 0.58 -0.75 4.63 4.65 1gnjA1 ASP 249 HB2 0.02 0.14 0.01 -0.04 2.71 2.85 1gnjA1 ASP 249 HB3 0.09 -0.01 0.12 -0.04 2.70 2.86 1gnjA1 LEU 250 H -0.00 0.40 0.22 -0.55 8.37 8.45 1gnjA1 LEU 250 HA 0.05 0.11 0.29 -0.75 4.35 4.05 1gnjA1 LEU 250 HB2 -0.08 0.23 0.14 -0.04 1.64 1.88 1gnjA1 LEU 250 HB3 -0.12 -0.07 0.16 -0.04 1.64 1.56 1gnjA1 LEU 250 HG -0.17 -0.08 -0.21 -0.04 1.64 1.15 1gnjA1 LEU 250 HD13 -0.13 -0.02 0.03 -0.04 0.93 0.77 1gnjA1 LEU 250 HD23 -0.22 0.03 0.00 -0.04 0.89 0.67 1gnjA1 LEU 251 H -0.08 0.13 -0.12 -0.55 8.37 7.76 1gnjA1 LEU 251 HA -0.06 0.09 0.36 -0.75 4.35 3.99 1gnjA1 LEU 251 HB2 -0.15 -0.04 0.07 -0.04 1.64 1.47 1gnjA1 LEU 251 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.45 1gnjA1 LEU 251 HG -0.36 0.04 0.01 -0.04 1.64 1.30 1gnjA1 LEU 251 HD13 -0.69 -0.00 -0.08 -0.04 0.93 0.12 1gnjA1 LEU 251 HD23 -0.21 0.02 -0.06 -0.04 0.89 0.60 1gnjA1 GLU 252 H 0.14 0.12 -0.14 -0.55 8.60 8.18 1gnjA1 GLU 252 HA 0.10 0.02 0.39 -0.75 4.29 4.05 1gnjA1 GLU 252 HB2 0.14 -0.05 0.08 -0.04 2.09 2.22 1gnjA1 GLU 252 HB3 0.10 0.13 0.04 -0.04 1.99 2.23 1gnjA1 GLU 252 HG2 0.06 0.02 -0.11 -0.04 2.34 2.27 1gnjA1 GLU 252 HG3 0.07 -0.04 0.04 -0.04 2.34 2.38 1gnjA1 CYS 253 H 0.07 0.59 -0.30 -0.55 8.50 8.31 1gnjA1 CYS 253 HA 0.02 -0.00 0.30 -0.75 4.58 4.15 1gnjA1 CYS 253 HB2 0.05 0.04 -0.10 -0.04 2.97 2.92 1gnjA1 CYS 253 HB3 0.11 0.10 0.08 -0.04 2.97 3.22 1gnjA1 ALA 254 H 0.10 0.71 -0.03 -0.55 8.40 8.63 1gnjA1 ALA 254 HA 0.22 0.01 0.40 -0.75 4.34 4.23 1gnjA1 ALA 254 HB3 0.07 0.00 0.09 -0.04 1.41 1.53 1gnjA1 ASP 255 H 0.06 0.58 -0.12 -0.55 8.40 8.37 1gnjA1 ASP 255 HA 0.06 0.02 0.52 -0.75 4.63 4.48 1gnjA1 ASP 255 HB2 0.06 0.11 0.17 -0.04 2.71 3.02 1gnjA1 ASP 255 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.68 1gnjA1 ASP 256 H 0.05 0.65 -0.03 -0.55 8.40 8.52 1gnjA1 ASP 256 HA 0.04 -0.01 0.44 -0.75 4.63 4.34 1gnjA1 ASP 256 HB2 0.01 0.17 0.15 -0.04 2.71 3.00 1gnjA1 ASP 256 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1gnjA1 ARG 257 H 0.03 0.49 -0.27 -0.55 8.46 8.16 1gnjA1 ARG 257 HA 0.02 0.03 0.40 -0.75 4.34 4.03 1gnjA1 ARG 257 HB2 0.05 0.12 0.13 -0.04 1.90 2.16 1gnjA1 ARG 257 HB3 0.03 -0.09 -0.01 -0.04 1.80 1.69 1gnjA1 ARG 257 HG2 -0.10 -0.03 -0.02 -0.04 1.67 1.48 1gnjA1 ARG 257 HG3 -0.10 0.19 0.04 -0.04 1.67 1.75 1gnjA1 ARG 257 HD2 -0.48 0.03 -0.06 -0.04 3.22 2.66 1gnjA1 ARG 257 HD3 -0.54 -0.03 -0.09 -0.04 3.22 2.52 1gnjA1 ALA 258 H 0.07 0.40 -0.24 -0.55 8.40 8.08 1gnjA1 ALA 258 HA 0.07 0.01 0.46 -0.75 4.34 4.12 1gnjA1 ALA 258 HB3 0.06 0.03 0.15 -0.04 1.41 1.61 1gnjA1 ASP 259 H 0.06 0.69 0.03 -0.55 8.40 8.63 1gnjA1 ASP 259 HA 0.08 -0.01 0.37 -0.75 4.63 4.31 1gnjA1 ASP 259 HB2 0.05 0.12 0.17 -0.04 2.71 3.00 1gnjA1 ASP 259 HB3 0.05 -0.04 -0.01 -0.04 2.70 2.66 1gnjA1 LEU 260 H 0.06 0.54 -0.25 -0.55 8.37 8.17 1gnjA1 LEU 260 HA 0.08 -0.02 0.34 -0.75 4.35 4.00 1gnjA1 LEU 260 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 1gnjA1 LEU 260 HB3 0.06 0.11 0.06 -0.04 1.64 1.82 1gnjA1 LEU 260 HG 0.09 0.01 -0.17 -0.04 1.64 1.52 1gnjA1 LEU 260 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 1gnjA1 LEU 260 HD23 0.07 0.00 -0.11 -0.04 0.89 0.82 1gnjA1 ALA 261 H 0.08 0.45 -0.33 -0.55 8.40 8.06 1gnjA1 ALA 261 HA 0.07 0.06 0.47 -0.75 4.34 4.19 1gnjA1 ALA 261 HB3 0.07 0.03 0.07 -0.04 1.41 1.53 1gnjA1 LYS 262 H 0.08 0.55 0.01 -0.55 8.42 8.50 1gnjA1 LYS 262 HA 0.03 0.05 0.38 -0.75 4.32 4.03 1gnjA1 LYS 262 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 1gnjA1 LYS 262 HB3 0.06 0.02 0.10 -0.04 1.79 1.92 1gnjA1 LYS 262 HG2 0.09 0.11 0.21 -0.04 1.46 1.82 1gnjA1 LYS 262 HG3 0.10 0.03 -0.11 -0.04 1.46 1.44 1gnjA1 LYS 262 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 1gnjA1 LYS 262 HD3 0.08 -0.04 -0.01 -0.04 1.68 1.67 1gnjA1 LYS 262 HE2 0.05 -0.01 -0.10 -0.04 2.99 2.89 1gnjA1 LYS 262 HE3 0.05 0.01 -0.03 -0.04 2.99 2.97 1gnjA1 TYR 263 H 0.17 0.58 -0.20 -0.55 8.29 8.29 1gnjA1 TYR 263 HA 0.00 -0.01 0.37 -0.75 4.56 4.17 1gnjA1 TYR 263 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 1gnjA1 TYR 263 HB3 0.01 0.12 0.10 -0.04 2.98 3.17 1gnjA1 TYR 263 HD2 -0.00 0.03 -0.12 -0.04 7.15 7.02 1gnjA1 TYR 263 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.71 1gnjA1 ILE 264 H 0.16 0.50 -0.20 -0.55 8.25 8.17 1gnjA1 ILE 264 HA -0.07 -0.02 0.26 -0.75 4.18 3.59 1gnjA1 ILE 264 HB 0.04 0.13 0.15 -0.04 1.89 2.17 1gnjA1 ILE 264 HG12 0.10 -0.08 -0.02 -0.04 1.49 1.44 1gnjA1 ILE 264 HG13 0.19 0.21 0.12 -0.04 1.21 1.68 1gnjA1 ILE 264 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.57 1gnjA1 ILE 264 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.85 1gnjA1 CYS 265 H -0.02 0.60 -0.23 -0.55 8.50 8.30 1gnjA1 CYS 265 HA -0.06 0.00 0.37 -0.75 4.58 4.14 1gnjA1 CYS 265 HB2 -0.01 0.05 0.14 -0.04 2.97 3.11 1gnjA1 CYS 265 HB3 -0.02 -0.02 0.02 -0.04 2.97 2.90 1gnjA1 GLU 266 H -0.12 0.55 -0.21 -0.55 8.60 8.28 1gnjA1 GLU 266 HA -0.08 0.04 0.57 -0.75 4.29 4.07 1gnjA1 GLU 266 HB2 -0.20 0.10 0.17 -0.04 2.09 2.11 1gnjA1 GLU 266 HB3 -0.10 -0.10 0.06 -0.04 1.99 1.81 1gnjA1 GLU 266 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.23 1gnjA1 GLU 266 HG3 -0.04 0.45 0.11 -0.04 2.34 2.81 1gnjA1 ASN 267 H -0.30 0.59 -0.12 -0.55 8.53 8.16 1gnjA1 ASN 267 HA -0.15 0.07 0.70 -0.75 4.76 4.62 1gnjA1 ASN 267 HB2 -0.40 0.12 0.03 -0.04 2.88 2.59 1gnjA1 ASN 267 HB3 -0.19 -0.11 0.14 -0.04 2.79 2.59 1gnjA1 ASN 267 HD21 -0.33 -0.04 -0.03 -0.04 7.03 6.59 1gnjA1 ASN 267 HD22 -0.37 -0.02 -0.04 -0.04 7.74 7.27 1gnjA1 GLN 268 H -0.12 0.30 -0.89 -0.55 8.47 7.21 1gnjA1 GLN 268 HA -0.13 0.06 0.35 -0.75 4.36 3.88 1gnjA1 GLN 268 HB2 -0.08 0.12 0.15 -0.04 2.15 2.30 1gnjA1 GLN 268 HB3 -0.07 0.01 0.04 -0.04 2.02 1.96 1gnjA1 GLN 268 HG2 -0.05 -0.03 -0.22 -0.04 2.40 2.06 1gnjA1 GLN 268 HG3 -0.07 -0.05 0.03 -0.04 2.39 2.26 1gnjA1 GLN 268 HE21 -0.02 -0.01 -0.14 -0.04 6.97 6.75 1gnjA1 GLN 268 HE22 -0.03 -0.09 -0.16 -0.04 7.69 7.37 1gnjA1 ASP 269 H -0.07 0.11 -0.41 -0.55 8.40 7.48 1gnjA1 ASP 269 HA -0.05 0.15 0.57 -0.75 4.63 4.55 1gnjA1 ASP 269 HB2 -0.04 -0.01 0.04 -0.04 2.71 2.65 1gnjA1 ASP 269 HB3 -0.03 -0.00 -0.03 -0.04 2.70 2.60 1gnjA1 SER 270 H -0.07 0.30 -0.11 -0.55 8.46 8.03 1gnjA1 SER 270 HA -0.03 0.17 0.67 -0.75 4.49 4.55 1gnjA1 SER 270 HB2 -0.02 -0.07 0.19 -0.04 3.95 4.01 1gnjA1 SER 270 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.87 1gnjA1 ILE 271 H -0.10 0.14 -0.72 -0.55 8.25 7.02 1gnjA1 ILE 271 HA -0.11 0.13 0.98 -0.75 4.18 4.43 1gnjA1 ILE 271 HB -0.26 0.05 0.01 -0.04 1.89 1.64 1gnjA1 ILE 271 HG12 -0.12 -0.04 -0.16 -0.04 1.49 1.13 1gnjA1 ILE 271 HG13 -0.13 0.08 -0.40 -0.04 1.21 0.71 1gnjA1 ILE 271 HG23 -0.80 -0.02 -0.18 -0.04 0.93 -0.11 1gnjA1 ILE 271 HD13 -0.14 0.02 -0.14 -0.04 0.88 0.58 1gnjA1 SER 272 H -0.13 0.56 0.18 -0.55 8.46 8.52 1gnjA1 SER 272 HA -0.00 0.08 0.53 -0.75 4.49 4.34 1gnjA1 SER 272 HB2 0.10 0.25 -0.03 -0.04 3.95 4.22 1gnjA1 SER 272 HB3 -0.17 -0.02 -0.16 -0.04 3.93 3.54 1gnjA1 SER 273 H 0.01 0.16 0.22 -0.55 8.46 8.31 1gnjA1 SER 273 HA -0.02 0.25 0.90 -0.75 4.49 4.87 1gnjA1 SER 273 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 1gnjA1 SER 273 HB3 -0.01 0.06 0.08 -0.04 3.93 4.02 1gnjA1 LYS 274 H 0.03 0.15 0.05 -0.55 8.42 8.10 1gnjA1 LYS 274 HA 0.01 0.10 0.56 -0.75 4.32 4.23 1gnjA1 LYS 274 HB2 0.06 0.16 0.03 -0.04 1.87 2.08 1gnjA1 LYS 274 HB3 0.02 -0.04 0.17 -0.04 1.79 1.90 1gnjA1 LYS 274 HG2 0.03 -0.22 0.10 -0.04 1.46 1.32 1gnjA1 LYS 274 HG3 0.03 0.29 -0.22 -0.04 1.46 1.52 1gnjA1 LYS 274 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1gnjA1 LYS 274 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 1gnjA1 LYS 274 HE2 -0.00 -0.11 0.05 -0.04 2.99 2.89 1gnjA1 LYS 274 HE3 -0.00 0.17 0.13 -0.04 2.99 3.25 1gnjA1 LEU 275 H -0.01 0.16 -0.83 -0.55 8.37 7.15 1gnjA1 LEU 275 HA 0.01 0.18 0.73 -0.75 4.35 4.51 1gnjA1 LEU 275 HB2 -0.05 0.15 -0.08 -0.04 1.64 1.63 1gnjA1 LEU 275 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 1gnjA1 LEU 275 HG -0.00 -0.11 -0.25 -0.04 1.64 1.24 1gnjA1 LEU 275 HD13 -0.23 0.04 -0.10 -0.04 0.93 0.61 1gnjA1 LEU 275 HD23 0.07 0.02 -0.12 -0.04 0.89 0.82 1gnjA1 LYS 276 H -0.01 0.24 -0.18 -0.55 8.42 7.92 1gnjA1 LYS 276 HA -0.02 0.12 0.35 -0.75 4.32 4.02 1gnjA1 GLU 277 H -0.01 0.13 -0.12 -0.55 8.60 8.07 1gnjA1 GLU 277 HA -0.01 0.06 0.33 -0.75 4.29 3.93 1gnjA1 CYS 278 H -0.00 0.13 -0.22 -0.55 8.50 7.86 1gnjA1 CYS 278 HA -0.01 0.01 0.30 -0.75 4.58 4.12 1gnjA1 CYS 278 HB2 0.01 0.08 -0.01 -0.04 2.97 3.01 1gnjA1 CYS 278 HB3 0.01 0.03 -0.10 -0.04 2.97 2.87 1gnjA1 CYS 279 H -0.01 0.44 -0.38 -0.55 8.50 8.01 1gnjA1 CYS 279 HA 0.00 0.08 0.64 -0.75 4.58 4.56 1gnjA1 CYS 279 HB2 -0.01 0.11 0.11 -0.04 2.97 3.13 1gnjA1 CYS 279 HB3 -0.01 -0.05 0.14 -0.04 2.97 3.00 1gnjA1 GLU 280 H -0.01 0.47 -0.34 -0.55 8.60 8.18 1gnjA1 GLU 280 HA -0.00 0.08 0.70 -0.75 4.29 4.31 1gnjA1 LYS 281 H -0.00 0.21 -0.22 -0.55 8.42 7.85 1gnjA1 LYS 281 HA -0.01 0.06 0.49 -0.75 4.32 4.12 1gnjA1 LYS 281 HB2 -0.01 0.12 -0.02 -0.04 1.87 1.92 1gnjA1 LYS 281 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.72 1gnjA1 LYS 281 HG2 -0.02 -0.03 -0.06 -0.04 1.46 1.32 1gnjA1 LYS 281 HG3 -0.01 0.13 -0.04 -0.04 1.46 1.50 1gnjA1 LYS 281 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.56 1gnjA1 LYS 281 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.51 1gnjA1 LYS 281 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1gnjA1 LYS 281 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.79 1gnjA1 PRO 282 HA 0.01 0.16 0.57 -0.51 4.44 4.67 1gnjA1 PRO 282 HB2 0.02 -0.03 0.04 -0.04 2.28 2.27 1gnjA1 PRO 282 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 1gnjA1 PRO 282 HG2 0.00 -0.09 0.06 -0.04 2.03 1.97 1gnjA1 PRO 282 HG3 0.00 0.06 0.06 -0.04 2.03 2.12 1gnjA1 PRO 282 HD2 -0.02 0.08 0.18 -0.04 3.68 3.89 1gnjA1 PRO 282 HD3 -0.00 0.19 0.16 -0.04 3.65 3.95 1gnjA1 LEU 283 H 0.02 0.21 0.18 -0.55 8.37 8.23 1gnjA1 LEU 283 HA 0.04 0.07 0.38 -0.75 4.35 4.09 1gnjA1 LEU 283 HB2 0.02 0.05 0.20 -0.04 1.64 1.87 1gnjA1 LEU 283 HB3 0.02 0.02 0.20 -0.04 1.64 1.84 1gnjA1 LEU 283 HG 0.05 -0.03 -0.23 -0.04 1.64 1.38 1gnjA1 LEU 283 HD13 0.03 -0.00 0.03 -0.04 0.93 0.94 1gnjA1 LEU 283 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1gnjA1 LEU 284 H 0.06 0.12 -0.16 -0.55 8.37 7.84 1gnjA1 LEU 284 HA 0.14 0.03 0.38 -0.75 4.35 4.14 1gnjA1 LEU 284 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 1gnjA1 LEU 284 HB3 0.13 0.01 0.01 -0.04 1.64 1.75 1gnjA1 LEU 284 HG 0.51 0.03 -0.08 -0.04 1.64 2.06 1gnjA1 LEU 284 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 1gnjA1 LEU 284 HD23 0.15 0.00 -0.02 -0.04 0.89 0.98 1gnjA1 GLU 285 H 0.06 0.65 -0.25 -0.55 8.60 8.52 1gnjA1 GLU 285 HA 0.06 0.19 1.05 -0.75 4.29 4.83 1gnjA1 GLU 285 HB2 -0.08 0.08 -0.06 -0.04 2.09 1.99 1gnjA1 GLU 285 HB3 -0.29 -0.04 0.07 -0.04 1.99 1.69 1gnjA1 GLU 285 HG2 -0.30 -0.00 -0.19 -0.04 2.34 1.81 1gnjA1 GLU 285 HG3 -0.03 -0.03 -0.07 -0.04 2.34 2.18 1gnjA1 LYS 286 H 0.07 0.37 -0.13 -0.55 8.42 8.18 1gnjA1 LYS 286 HA 0.03 0.15 0.34 -0.75 4.32 4.09 1gnjA1 LYS 286 HB2 0.07 -0.01 0.10 -0.04 1.87 1.99 1gnjA1 LYS 286 HB3 0.05 -0.02 -0.08 -0.04 1.79 1.70 1gnjA1 LYS 286 HG2 0.02 0.21 -0.05 -0.04 1.46 1.61 1gnjA1 LYS 286 HG3 0.03 0.00 -0.32 -0.04 1.46 1.14 1gnjA1 LYS 286 HD2 0.04 -0.11 -0.06 -0.04 1.69 1.52 1gnjA1 LYS 286 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.56 1gnjA1 LYS 286 HE2 0.01 0.19 -0.12 -0.04 2.99 3.04 1gnjA1 LYS 286 HE3 0.02 -0.09 -0.09 -0.04 2.99 2.79 1gnjA1 SER 287 H 0.12 0.19 -0.12 -0.55 8.46 8.10 1gnjA1 SER 287 HA 0.09 0.06 0.32 -0.75 4.49 4.21 1gnjA1 SER 287 HB2 0.19 -0.04 0.02 -0.04 3.95 4.08 1gnjA1 SER 287 HB3 0.11 0.03 -0.13 -0.04 3.93 3.90 1gnjA1 HIS 288 H 0.30 0.11 -0.24 -0.55 8.41 8.03 1gnjA1 HIS 288 HA 0.13 0.03 0.30 -0.75 4.63 4.33 1gnjA1 HIS 288 HB2 0.45 -0.04 0.04 -0.04 3.26 3.67 1gnjA1 HIS 288 HB3 -0.02 0.09 0.06 -0.04 3.20 3.29 1gnjA1 HIS 288 HD2 -0.24 0.00 -0.15 -0.04 6.97 6.54 1gnjA1 HIS 288 HE1 0.07 0.01 -0.05 -0.04 7.75 7.74 1gnjA1 CYS 289 H 0.05 0.54 -0.26 -0.55 8.50 8.28 1gnjA1 CYS 289 HA -0.13 -0.00 0.38 -0.75 4.58 4.07 1gnjA1 CYS 289 HB2 -0.02 0.04 0.10 -0.04 2.97 3.05 1gnjA1 CYS 289 HB3 0.00 0.17 0.19 -0.04 2.97 3.28 1gnjA1 ILE 290 H 0.02 0.66 0.01 -0.55 8.25 8.40 1gnjA1 ILE 290 HA 0.05 -0.03 0.37 -0.75 4.18 3.81 1gnjA1 ILE 290 HB 0.07 0.06 0.12 -0.04 1.89 2.09 1gnjA1 ILE 290 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.36 1gnjA1 ILE 290 HG13 0.04 0.32 0.02 -0.04 1.21 1.54 1gnjA1 ILE 290 HG23 0.14 -0.01 -0.17 -0.04 0.93 0.84 1gnjA1 ILE 290 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.76 1gnjA1 ALA 291 H 0.02 0.63 -0.11 -0.55 8.40 8.39 1gnjA1 ALA 291 HA 0.05 0.02 0.35 -0.75 4.34 4.00 1gnjA1 ALA 291 HB3 0.03 -0.02 0.03 -0.04 1.41 1.42 1gnjA1 GLU 292 H -0.08 0.28 -0.69 -0.55 8.60 7.57 1gnjA1 GLU 292 HA -0.06 0.09 0.71 -0.75 4.29 4.29 1gnjA1 GLU 292 HB2 -0.26 0.07 0.05 -0.04 2.09 1.91 1gnjA1 GLU 292 HB3 -0.14 0.05 0.04 -0.04 1.99 1.90 1gnjA1 GLU 292 HG2 -0.09 -0.09 -0.02 -0.04 2.34 2.10 1gnjA1 GLU 292 HG3 -0.06 0.01 0.10 -0.04 2.34 2.36 1gnjA1 VAL 293 H -0.01 0.27 -0.10 -0.55 8.24 7.85 1gnjA1 VAL 293 HA -0.01 -0.12 0.34 -0.75 4.13 3.59 1gnjA1 VAL 293 HB 0.06 0.02 0.17 -0.04 2.12 2.33 1gnjA1 VAL 293 HG13 0.12 0.03 -0.22 -0.04 0.97 0.86 1gnjA1 VAL 293 HG23 0.06 -0.05 -0.02 -0.04 0.95 0.90 1gnjA1 GLU 294 H -0.00 -0.01 0.17 -0.55 8.60 8.21 1gnjA1 GLU 294 HA -0.03 0.12 0.59 -0.75 4.29 4.22 1gnjA1 GLU 294 HB2 -0.02 -0.04 0.15 -0.04 2.09 2.14 1gnjA1 GLU 294 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 1gnjA1 GLU 294 HG2 -0.03 0.16 0.06 -0.04 2.34 2.50 1gnjA1 GLU 294 HG3 -0.03 -0.01 0.12 -0.04 2.34 2.38 1gnjA1 ASN 295 H -0.05 0.05 0.18 -0.55 8.53 8.17 1gnjA1 ASN 295 HA -0.07 0.11 0.56 -0.75 4.76 4.60 1gnjA1 ASN 295 HB2 -0.05 -0.15 0.17 -0.04 2.88 2.80 1gnjA1 ASN 295 HB3 -0.07 0.24 0.10 -0.04 2.79 3.02 1gnjA1 ASN 295 HD21 -0.09 0.01 0.04 -0.04 7.03 6.95 1gnjA1 ASN 295 HD22 -0.07 -0.07 0.06 -0.04 7.74 7.62 1gnjA1 ASP 296 H 0.02 0.59 0.41 -0.55 8.40 8.87 1gnjA1 ASP 296 HA 0.02 -0.04 0.66 -0.75 4.63 4.52 1gnjA1 ASP 296 HB2 0.12 -0.05 0.28 -0.04 2.71 3.02 1gnjA1 ASP 296 HB3 0.08 0.12 0.20 -0.04 2.70 3.06 1gnjA1 GLU 297 H -0.00 -0.01 0.18 -0.55 8.60 8.22 1gnjA1 GLU 297 HA -0.04 0.16 0.69 -0.75 4.29 4.35 1gnjA1 GLU 297 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.08 1gnjA1 GLU 297 HB3 -0.03 0.09 0.03 -0.04 1.99 2.04 1gnjA1 GLU 297 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 1gnjA1 GLU 297 HG3 -0.02 0.00 -0.00 -0.04 2.34 2.28 1gnjA1 MET 298 H -0.06 0.09 0.19 -0.55 8.47 8.15 1gnjA1 MET 298 HA -0.05 0.18 0.53 -0.75 4.52 4.43 1gnjA1 MET 298 HB2 -0.10 -0.06 0.08 -0.04 2.15 2.03 1gnjA1 MET 298 HB3 -0.10 0.28 0.17 -0.04 2.03 2.34 1gnjA1 MET 298 HG2 -0.09 -0.05 0.20 -0.04 2.63 2.65 1gnjA1 MET 298 HG3 -0.09 -0.15 0.04 -0.04 2.56 2.32 1gnjA1 MET 298 HE3 -0.16 -0.03 0.06 -0.04 2.10 1.94 1gnjA1 PRO 299 HA -0.02 0.08 0.35 -0.51 4.44 4.34 1gnjA1 PRO 299 HB2 -0.04 -0.01 -0.10 -0.04 2.28 2.09 1gnjA1 PRO 299 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1gnjA1 PRO 299 HG2 -0.02 0.12 0.03 -0.04 2.03 2.13 1gnjA1 PRO 299 HG3 -0.01 0.03 0.05 -0.04 2.03 2.07 1gnjA1 PRO 299 HD2 -0.07 0.16 0.12 -0.04 3.68 3.85 1gnjA1 PRO 299 HD3 -0.03 0.20 0.05 -0.04 3.65 3.83 1gnjA1 ALA 300 H -0.06 0.16 -0.35 -0.55 8.40 7.60 1gnjA1 ALA 300 HA -0.05 0.02 0.37 -0.75 4.34 3.93 1gnjA1 ALA 300 HB3 -0.03 0.07 0.04 -0.04 1.41 1.45 1gnjA1 ASP 301 H -0.03 0.72 -0.80 -0.55 8.40 7.74 1gnjA1 ASP 301 HA -0.02 0.11 0.63 -0.75 4.63 4.60 1gnjA1 LEU 302 H -0.04 0.29 -0.73 -0.55 8.37 7.33 1gnjA1 LEU 302 HA -0.02 0.21 0.92 -0.75 4.35 4.70 1gnjA1 LEU 302 HB2 -0.08 -0.05 -0.02 -0.04 1.64 1.45 1gnjA1 LEU 302 HB3 -0.07 0.10 -0.09 -0.04 1.64 1.54 1gnjA1 LEU 302 HG -0.05 -0.16 -0.21 -0.04 1.64 1.18 1gnjA1 LEU 302 HD13 -0.12 0.03 -0.05 -0.04 0.93 0.75 1gnjA1 LEU 302 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 1gnjA1 PRO 303 HA -0.01 0.05 0.34 -0.51 4.44 4.32 1gnjA1 PRO 303 HB2 0.02 0.03 -0.04 -0.04 2.28 2.24 1gnjA1 PRO 303 HB3 0.01 -0.05 0.14 -0.04 2.02 2.07 1gnjA1 PRO 303 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1gnjA1 PRO 303 HG3 0.00 0.05 0.04 -0.04 2.03 2.09 1gnjA1 PRO 303 HD2 -0.01 0.11 0.13 -0.04 3.68 3.87 1gnjA1 PRO 303 HD3 -0.01 0.30 0.29 -0.04 3.65 4.19 1gnjA1 SER 304 H 0.01 0.10 0.17 -0.55 8.46 8.19 1gnjA1 SER 304 HA 0.01 0.26 0.83 -0.75 4.49 4.84 1gnjA1 SER 304 HB2 0.01 0.13 0.07 -0.04 3.95 4.13 1gnjA1 SER 304 HB3 0.02 -0.06 0.14 -0.04 3.93 3.99 1gnjA1 LEU 305 H 0.07 0.27 0.12 -0.55 8.37 8.29 1gnjA1 LEU 305 HA 0.26 0.12 0.33 -0.75 4.35 4.30 1gnjA1 LEU 305 HB2 0.37 -0.03 0.06 -0.04 1.64 2.00 1gnjA1 LEU 305 HB3 0.34 0.02 -0.03 -0.04 1.64 1.93 1gnjA1 LEU 305 HG -0.11 0.04 0.02 -0.04 1.64 1.54 1gnjA1 LEU 305 HD13 -0.66 0.03 -0.07 -0.04 0.93 0.20 1gnjA1 LEU 305 HD23 -0.08 0.03 -0.14 -0.04 0.89 0.66 1gnjA1 ALA 306 H 0.08 0.13 -0.19 -0.55 8.40 7.88 1gnjA1 ALA 306 HA -0.25 0.08 0.26 -0.75 4.34 3.68 1gnjA1 ALA 306 HB3 -0.22 0.03 0.03 -0.04 1.41 1.21 1gnjA1 ALA 307 H 0.04 0.29 -0.46 -0.55 8.40 7.72 1gnjA1 ALA 307 HA 0.02 0.01 0.42 -0.75 4.34 4.03 1gnjA1 ALA 307 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1gnjA1 ASP 308 H -0.00 0.23 0.01 -0.55 8.40 8.08 1gnjA1 ASP 308 HA -0.11 0.07 0.49 -0.75 4.63 4.32 1gnjA1 ASP 308 HB2 -0.28 0.05 0.08 -0.04 2.71 2.52 1gnjA1 ASP 308 HB3 -0.68 0.02 -0.00 -0.04 2.70 2.00 1gnjA1 PHE 309 H 0.16 0.45 -0.19 -0.55 8.34 8.21 1gnjA1 PHE 309 HA 0.24 0.26 1.05 -0.75 4.62 5.42 1gnjA1 PHE 309 HB2 0.25 -0.00 -0.10 -0.04 3.15 3.26 1gnjA1 PHE 309 HB3 0.12 -0.03 0.06 -0.04 3.06 3.17 1gnjA1 PHE 309 HD2 0.01 0.06 -0.02 -0.04 7.28 7.29 1gnjA1 PHE 309 HE2 -0.38 0.02 -0.09 -0.04 7.38 6.89 1gnjA1 PHE 309 HZ -0.12 0.01 -0.25 -0.04 7.32 6.92 1gnjA1 VAL 310 H 0.09 0.31 -0.07 -0.55 8.24 8.03 1gnjA1 VAL 310 HA 0.09 0.19 0.91 -0.75 4.13 4.57 1gnjA1 VAL 310 HB -0.17 -0.05 0.16 -0.04 2.12 2.02 1gnjA1 VAL 310 HG13 -0.06 0.02 -0.05 -0.04 0.97 0.85 1gnjA1 VAL 310 HG23 -0.41 -0.03 -0.25 -0.04 0.95 0.22 1gnjA1 GLU 311 H 0.05 0.69 0.33 -0.55 8.60 9.13 1gnjA1 GLU 311 HA 0.32 0.09 0.62 -0.75 4.29 4.57 1gnjA1 GLU 311 HB2 0.05 0.05 0.21 -0.04 2.09 2.36 1gnjA1 GLU 311 HB3 0.09 -0.05 0.01 -0.04 1.99 2.00 1gnjA1 GLU 311 HG2 0.07 0.01 0.00 -0.04 2.34 2.39 1gnjA1 GLU 311 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.23 1gnjA1 SER 312 H 0.08 0.65 0.24 -0.55 8.46 8.88 1gnjA1 SER 312 HA 0.05 -0.09 0.41 -0.75 4.49 4.11 1gnjA1 SER 312 HB2 0.02 -0.07 0.09 -0.04 3.95 3.94 1gnjA1 SER 312 HB3 0.03 0.04 0.15 -0.04 3.93 4.11 1gnjA1 LYS 313 H 0.03 0.05 0.24 -0.55 8.42 8.19 1gnjA1 LYS 313 HA 0.14 0.05 0.51 -0.75 4.32 4.26 1gnjA1 ASP 314 H 0.08 0.10 0.15 -0.55 8.40 8.18 1gnjA1 ASP 314 HA 0.02 -0.04 0.35 -0.75 4.63 4.22 1gnjA1 ASP 314 HB2 0.02 0.30 0.33 -0.04 2.71 3.31 1gnjA1 ASP 314 HB3 -0.00 -0.11 0.10 -0.04 2.70 2.64 1gnjA1 VAL 315 H 0.10 0.41 -0.35 -0.55 8.24 7.86 1gnjA1 VAL 315 HA -0.00 0.13 0.27 -0.75 4.13 3.78 1gnjA1 VAL 315 HB 0.10 -0.12 0.03 -0.04 2.12 2.08 1gnjA1 VAL 315 HG13 -0.26 0.01 -0.17 -0.04 0.97 0.50 1gnjA1 VAL 315 HG23 0.10 0.14 -0.19 -0.04 0.95 0.95 1gnjA1 CYS 316 H 0.06 0.02 -0.29 -0.55 8.50 7.75 1gnjA1 CYS 316 HA 0.02 0.08 0.37 -0.75 4.58 4.29 1gnjA1 CYS 316 HB2 0.06 -0.06 0.08 -0.04 2.97 3.01 1gnjA1 CYS 316 HB3 0.06 0.10 0.04 -0.04 2.97 3.13 1gnjA1 LYS 317 H -0.02 0.04 -0.07 -0.55 8.42 7.82 1gnjA1 LYS 317 HA -0.04 0.05 0.43 -0.75 4.32 4.00 1gnjA1 ASN 318 H -0.14 0.57 -0.13 -0.55 8.53 8.28 1gnjA1 ASN 318 HA -0.08 0.02 0.41 -0.75 4.76 4.36 1gnjA1 ASN 318 HB2 -0.34 0.15 0.01 -0.04 2.88 2.66 1gnjA1 ASN 318 HB3 -0.08 -0.04 -0.02 -0.04 2.79 2.62 1gnjA1 ASN 318 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1gnjA1 ASN 318 HD22 0.09 -0.01 -0.02 -0.04 7.74 7.76 1gnjA1 TYR 319 H -0.35 0.46 -0.18 -0.55 8.29 7.67 1gnjA1 TYR 319 HA -0.40 0.02 0.46 -0.75 4.56 3.89 1gnjA1 TYR 319 HB2 -0.72 0.01 0.03 -0.04 3.06 2.34 1gnjA1 TYR 319 HB3 -0.31 0.04 0.14 -0.04 2.98 2.81 1gnjA1 TYR 319 HD2 0.06 0.00 -0.00 -0.04 7.15 7.17 1gnjA1 TYR 319 HE2 0.02 0.03 -0.10 -0.04 6.85 6.75 1gnjA1 ALA 320 H -0.12 0.81 -0.00 -0.55 8.40 8.53 1gnjA1 ALA 320 HA -0.35 0.01 0.43 -0.75 4.34 3.68 1gnjA1 ALA 320 HB3 -0.09 -0.00 0.09 -0.04 1.41 1.37 1gnjA1 GLU 321 H -0.10 0.34 -0.40 -0.55 8.60 7.89 1gnjA1 GLU 321 HA -0.04 0.03 0.45 -0.75 4.29 3.97 1gnjA1 GLU 321 HB2 -0.03 0.08 0.11 -0.04 2.09 2.21 1gnjA1 GLU 321 HB3 -0.02 0.13 0.08 -0.04 1.99 2.14 1gnjA1 GLU 321 HG2 0.01 -0.03 -0.16 -0.04 2.34 2.12 1gnjA1 GLU 321 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 1gnjA1 ALA 322 H -0.05 0.33 -0.49 -0.55 8.40 7.65 1gnjA1 ALA 322 HA 0.01 0.05 0.47 -0.75 4.34 4.11 1gnjA1 ALA 322 HB3 0.08 0.01 0.03 -0.04 1.41 1.50 1gnjA1 LYS 323 H -0.09 0.21 0.07 -0.55 8.42 8.06 1gnjA1 LYS 323 HA 0.01 0.20 0.47 -0.75 4.32 4.25 1gnjA1 LYS 323 HB2 -0.06 -0.08 0.15 -0.04 1.87 1.84 1gnjA1 LYS 323 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.74 1gnjA1 LYS 323 HG2 -1.16 0.20 0.01 -0.04 1.46 0.47 1gnjA1 LYS 323 HG3 -0.33 0.03 0.10 -0.04 1.46 1.22 1gnjA1 LYS 323 HD2 -0.15 -0.04 0.01 -0.04 1.69 1.48 1gnjA1 LYS 323 HD3 -0.34 -0.02 -0.03 -0.04 1.68 1.25 1gnjA1 LYS 323 HE2 -0.49 0.00 -0.05 -0.04 2.99 2.41 1gnjA1 LYS 323 HE3 -0.21 0.02 0.02 -0.04 2.99 2.77 1gnjA1 ASP 324 H 0.09 0.14 -0.00 -0.55 8.40 8.08 1gnjA1 ASP 324 HA 0.17 0.11 0.48 -0.75 4.63 4.64 1gnjA1 ASP 324 HB2 0.10 -0.01 0.08 -0.04 2.71 2.84 1gnjA1 ASP 324 HB3 0.12 0.04 -0.02 -0.04 2.70 2.80 1gnjA1 VAL 325 H 0.16 0.10 -0.31 -0.55 8.24 7.65 1gnjA1 VAL 325 HA 0.25 0.06 0.34 -0.75 4.13 4.02 1gnjA1 VAL 325 HB 0.19 0.17 0.07 -0.04 2.12 2.51 1gnjA1 VAL 325 HG13 0.27 0.00 -0.08 -0.04 0.97 1.11 1gnjA1 VAL 325 HG23 0.14 -0.01 0.00 -0.04 0.95 1.04 1gnjA1 PHE 326 H 0.35 0.63 -0.06 -0.55 8.34 8.70 1gnjA1 PHE 326 HA 0.15 0.02 0.41 -0.75 4.62 4.44 1gnjA1 PHE 326 HB2 0.19 0.18 0.07 -0.04 3.15 3.56 1gnjA1 PHE 326 HB3 0.35 0.08 0.14 -0.04 3.06 3.59 1gnjA1 PHE 326 HD2 0.15 0.00 -0.10 -0.04 7.28 7.29 1gnjA1 PHE 326 HE2 0.06 -0.00 -0.06 -0.04 7.38 7.33 1gnjA1 PHE 326 HZ 0.09 0.07 0.01 -0.04 7.32 7.45 1gnjA1 LEU 327 H 0.35 0.59 -0.10 -0.55 8.37 8.66 1gnjA1 LEU 327 HA 0.16 0.01 0.42 -0.75 4.35 4.19 1gnjA1 LEU 327 HB2 0.20 0.06 0.16 -0.04 1.64 2.03 1gnjA1 LEU 327 HB3 0.16 -0.05 0.02 -0.04 1.64 1.73 1gnjA1 LEU 327 HG 0.38 0.10 0.08 -0.04 1.64 2.16 1gnjA1 LEU 327 HD13 0.22 -0.03 -0.06 -0.04 0.93 1.02 1gnjA1 LEU 327 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 1gnjA1 GLY 328 H 0.18 0.54 -0.32 -0.55 8.43 8.27 1gnjA1 GLY 328 HA2 0.15 -0.01 0.42 -0.51 4.01 4.06 1gnjA1 GLY 328 HA3 0.26 0.05 0.29 -0.51 4.01 4.11 1gnjA1 MET 329 H -0.09 0.58 -0.19 -0.55 8.47 8.23 1gnjA1 MET 329 HA -0.57 -0.03 0.41 -0.75 4.52 3.58 1gnjA1 MET 329 HB2 -0.21 0.16 0.25 -0.04 2.15 2.31 1gnjA1 MET 329 HB3 -0.01 0.00 -0.01 -0.04 2.03 1.97 1gnjA1 MET 329 HG2 -0.26 -0.04 0.03 -0.04 2.63 2.31 1gnjA1 MET 329 HG3 -1.39 -0.05 0.03 -0.04 2.56 1.11 1gnjA1 MET 329 HE3 -0.05 -0.01 -0.06 -0.04 2.10 1.94 1gnjA1 PHE 330 H -0.04 0.48 -0.21 -0.55 8.34 8.02 1gnjA1 PHE 330 HA -1.14 -0.02 0.35 -0.75 4.62 3.05 1gnjA1 PHE 330 HB2 -0.46 0.02 0.08 -0.04 3.15 2.76 1gnjA1 PHE 330 HB3 -0.22 0.18 0.18 -0.04 3.06 3.16 1gnjA1 PHE 330 HD2 -0.96 0.01 -0.05 -0.04 7.28 6.25 1gnjA1 PHE 330 HE2 -0.43 -0.04 -0.21 -0.04 7.38 6.66 1gnjA1 PHE 330 HZ -0.36 -0.02 -0.12 -0.04 7.32 6.77 1gnjA1 LEU 331 H 0.00 0.56 -0.12 -0.55 8.37 8.27 1gnjA1 LEU 331 HA -0.28 -0.02 0.35 -0.75 4.35 3.64 1gnjA1 LEU 331 HB2 0.03 0.13 0.17 -0.04 1.64 1.93 1gnjA1 LEU 331 HB3 -0.04 -0.02 -0.14 -0.04 1.64 1.41 1gnjA1 LEU 331 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 1gnjA1 LEU 331 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 1gnjA1 LEU 331 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.59 1gnjA1 TYR 332 H 0.13 0.70 -0.08 -0.55 8.29 8.49 1gnjA1 TYR 332 HA -0.01 0.03 0.31 -0.75 4.56 4.14 1gnjA1 TYR 332 HB2 0.27 -0.04 0.06 -0.04 3.06 3.31 1gnjA1 TYR 332 HB3 0.00 0.06 0.18 -0.04 2.98 3.18 1gnjA1 TYR 332 HD2 0.04 0.01 -0.02 -0.04 7.15 7.14 1gnjA1 TYR 332 HE2 0.08 0.10 -0.07 -0.04 6.85 6.92 1gnjA1 GLU 333 H -0.06 0.64 -0.18 -0.55 8.60 8.46 1gnjA1 GLU 333 HA -0.43 0.01 0.31 -0.75 4.29 3.43 1gnjA1 GLU 333 HB2 -0.31 0.14 0.17 -0.04 2.09 2.04 1gnjA1 GLU 333 HB3 -0.15 -0.11 -0.04 -0.04 1.99 1.65 1gnjA1 GLU 333 HG2 0.21 0.11 0.04 -0.04 2.34 2.67 1gnjA1 GLU 333 HG3 0.37 -0.11 -0.03 -0.04 2.34 2.52 1gnjA1 TYR 334 H -0.39 0.75 -0.03 -0.55 8.29 8.07 1gnjA1 TYR 334 HA -0.30 -0.03 0.42 -0.75 4.56 3.91 1gnjA1 TYR 334 HB2 -1.03 0.13 0.09 -0.04 3.06 2.20 1gnjA1 TYR 334 HB3 -0.50 0.01 0.02 -0.04 2.98 2.47 1gnjA1 TYR 334 HD2 -0.66 0.03 -0.07 -0.04 7.15 6.41 1gnjA1 TYR 334 HE2 -0.32 -0.03 -0.05 -0.04 6.85 6.41 1gnjA1 ALA 335 H -0.15 1.02 -0.02 -0.55 8.40 8.71 1gnjA1 ALA 335 HA -0.04 -0.01 0.38 -0.75 4.34 3.91 1gnjA1 ALA 335 HB3 -0.13 0.00 0.04 -0.04 1.41 1.29 1gnjA1 ARG 336 H -0.25 0.57 -0.14 -0.55 8.46 8.08 1gnjA1 ARG 336 HA -0.16 0.19 0.30 -0.75 4.34 3.92 1gnjA1 ARG 336 HB2 -0.18 -0.07 0.20 -0.04 1.90 1.80 1gnjA1 ARG 336 HB3 -0.24 0.02 0.07 -0.04 1.80 1.62 1gnjA1 ARG 336 HG2 -0.53 0.31 0.10 -0.04 1.67 1.51 1gnjA1 ARG 336 HG3 -0.31 -0.06 -0.12 -0.04 1.67 1.14 1gnjA1 ARG 336 HD2 -0.23 0.14 0.11 -0.04 3.22 3.20 1gnjA1 ARG 336 HD3 -0.66 -0.00 0.02 -0.04 3.22 2.53 1gnjA1 ARG 337 H -0.23 0.31 -0.54 -0.55 8.46 7.44 1gnjA1 ARG 337 HA -0.28 0.09 0.78 -0.75 4.34 4.17 1gnjA1 ARG 337 HB2 -0.39 0.09 0.06 -0.04 1.90 1.62 1gnjA1 ARG 337 HB3 -0.45 -0.11 0.14 -0.04 1.80 1.34 1gnjA1 ARG 337 HG2 -0.22 -0.07 -0.01 -0.04 1.67 1.32 1gnjA1 ARG 337 HG3 -0.26 0.08 -0.08 -0.04 1.67 1.37 1gnjA1 ARG 337 HD2 -0.34 0.03 -0.02 -0.04 3.22 2.85 1gnjA1 ARG 337 HD3 -0.23 -0.11 -0.00 -0.04 3.22 2.84 1gnjA1 HIS 338 H -0.18 0.40 -0.38 -0.55 8.41 7.71 1gnjA1 HIS 338 HA -0.32 0.13 0.97 -0.75 4.63 4.66 1gnjA1 HIS 338 HB2 -0.25 0.17 0.16 -0.04 3.26 3.30 1gnjA1 HIS 338 HB3 -0.90 -0.19 0.16 -0.04 3.20 2.22 1gnjA1 HIS 338 HD2 -0.31 0.11 -0.05 -0.04 6.97 6.67 1gnjA1 HIS 338 HE1 -0.16 -0.06 -0.00 -0.04 7.75 7.49 1gnjA1 PRO 339 HA -0.10 0.13 0.55 -0.51 4.44 4.51 1gnjA1 PRO 339 HB2 -0.08 -0.03 0.03 -0.04 2.28 2.15 1gnjA1 PRO 339 HB3 -0.09 0.07 0.15 -0.04 2.02 2.11 1gnjA1 PRO 339 HG2 -0.11 -0.01 0.07 -0.04 2.03 1.94 1gnjA1 PRO 339 HG3 -0.13 0.20 0.06 -0.04 2.03 2.13 1gnjA1 PRO 339 HD2 -0.16 0.02 0.09 -0.04 3.68 3.59 1gnjA1 PRO 339 HD3 -0.21 0.15 -0.41 -0.04 3.65 3.13 1gnjA1 ASP 340 H -0.13 -0.01 -0.39 -0.55 8.40 7.32 1gnjA1 ASP 340 HA -0.01 0.36 0.71 -0.75 4.63 4.93 1gnjA1 ASP 340 HB2 0.03 -0.07 0.14 -0.04 2.71 2.77 1gnjA1 ASP 340 HB3 -0.03 0.00 0.15 -0.04 2.70 2.78 1gnjA1 TYR 341 H -0.02 0.39 -0.31 -0.55 8.29 7.80 1gnjA1 TYR 341 HA -0.06 0.07 0.79 -0.75 4.56 4.61 1gnjA1 TYR 341 HB2 -0.09 0.16 0.03 -0.04 3.06 3.13 1gnjA1 TYR 341 HB3 -0.13 -0.06 0.02 -0.04 2.98 2.77 1gnjA1 TYR 341 HD2 -0.15 0.05 -0.16 -0.04 7.15 6.85 1gnjA1 TYR 341 HE2 -0.26 -0.01 -0.06 -0.04 6.85 6.48 1gnjA1 SER 342 H 0.01 0.04 0.09 -0.55 8.46 8.06 1gnjA1 SER 342 HA -0.01 0.20 0.45 -0.75 4.49 4.37 1gnjA1 SER 342 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 1gnjA1 SER 342 HB3 -0.01 0.14 -0.01 -0.04 3.93 4.01 1gnjA1 VAL 343 H -0.06 0.22 0.13 -0.55 8.24 7.98 1gnjA1 VAL 343 HA -0.18 0.17 0.36 -0.75 4.13 3.72 1gnjA1 VAL 343 HB -0.08 -0.04 0.13 -0.04 2.12 2.08 1gnjA1 VAL 343 HG13 -0.71 0.00 -0.10 -0.04 0.97 0.12 1gnjA1 VAL 343 HG23 -0.46 0.05 0.02 -0.04 0.95 0.51 1gnjA1 VAL 344 H 0.01 0.14 -0.10 -0.55 8.24 7.73 1gnjA1 VAL 344 HA -0.01 0.06 0.35 -0.75 4.13 3.77 1gnjA1 VAL 344 HB 0.06 0.06 0.05 -0.04 2.12 2.26 1gnjA1 VAL 344 HG13 0.00 -0.00 -0.00 -0.04 0.97 0.93 1gnjA1 VAL 344 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1gnjA1 LEU 345 H -0.09 0.11 -0.38 -0.55 8.37 7.46 1gnjA1 LEU 345 HA -0.17 0.08 0.38 -0.75 4.35 3.89 1gnjA1 LEU 345 HB2 -0.18 -0.02 0.10 -0.04 1.64 1.49 1gnjA1 LEU 345 HB3 -0.19 0.17 0.10 -0.04 1.64 1.67 1gnjA1 LEU 345 HG -0.58 0.00 -0.27 -0.04 1.64 0.75 1gnjA1 LEU 345 HD13 -0.31 -0.01 -0.08 -0.04 0.93 0.49 1gnjA1 LEU 345 HD23 -0.69 -0.01 0.05 -0.04 0.89 0.19 1gnjA1 LEU 346 H -0.16 0.44 -0.23 -0.55 8.37 7.87 1gnjA1 LEU 346 HA -0.36 0.01 0.38 -0.75 4.35 3.62 1gnjA1 LEU 346 HB2 -0.17 0.22 0.15 -0.04 1.64 1.80 1gnjA1 LEU 346 HB3 -0.20 -0.07 -0.03 -0.04 1.64 1.29 1gnjA1 LEU 346 HG -0.01 -0.01 -0.05 -0.04 1.64 1.53 1gnjA1 LEU 346 HD13 -0.10 0.03 -0.07 -0.04 0.93 0.75 1gnjA1 LEU 346 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.64 1gnjA1 LEU 347 H -0.14 0.44 -0.27 -0.55 8.37 7.86 1gnjA1 LEU 347 HA -0.09 0.01 0.44 -0.75 4.35 3.95 1gnjA1 LEU 347 HB2 -0.06 0.16 0.15 -0.04 1.64 1.85 1gnjA1 LEU 347 HB3 -0.05 -0.09 -0.03 -0.04 1.64 1.44 1gnjA1 LEU 347 HG -0.08 0.18 -0.10 -0.04 1.64 1.60 1gnjA1 LEU 347 HD13 0.10 -0.03 -0.09 -0.04 0.93 0.86 1gnjA1 LEU 347 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.61 1gnjA1 ARG 348 H -0.14 0.63 -0.09 -0.55 8.46 8.30 1gnjA1 ARG 348 HA -0.09 -0.03 0.43 -0.75 4.34 3.90 1gnjA1 ARG 348 HB2 -0.17 0.17 0.17 -0.04 1.90 2.04 1gnjA1 ARG 348 HB3 -0.11 -0.05 0.01 -0.04 1.80 1.61 1gnjA1 ARG 348 HG2 -0.07 -0.08 0.02 -0.04 1.67 1.50 1gnjA1 ARG 348 HG3 -0.09 0.09 0.06 -0.04 1.67 1.69 1gnjA1 ARG 348 HD2 -0.11 -0.00 0.02 -0.04 3.22 3.09 1gnjA1 ARG 348 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.10 1gnjA1 LEU 349 H -0.31 0.47 -0.30 -0.55 8.37 7.68 1gnjA1 LEU 349 HA -0.42 0.04 0.51 -0.75 4.35 3.73 1gnjA1 LEU 349 HB2 -0.75 0.13 0.12 -0.04 1.64 1.10 1gnjA1 LEU 349 HB3 -1.42 -0.07 0.01 -0.04 1.64 0.11 1gnjA1 LEU 349 HG -0.53 0.30 0.02 -0.04 1.64 1.40 1gnjA1 LEU 349 HD13 -0.99 -0.01 -0.07 -0.04 0.93 -0.18 1gnjA1 LEU 349 HD23 -0.62 -0.02 -0.04 -0.04 0.89 0.17 1gnjA1 ALA 350 H -0.18 0.59 -0.07 -0.55 8.40 8.20 1gnjA1 ALA 350 HA 0.20 -0.01 0.32 -0.75 4.34 4.10 1gnjA1 ALA 350 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1gnjA1 LYS 351 H -0.04 0.50 -0.37 -0.55 8.42 7.95 1gnjA1 LYS 351 HA 0.01 0.01 0.47 -0.75 4.32 4.05 1gnjA1 LYS 351 HB2 -0.03 0.05 0.07 -0.04 1.87 1.93 1gnjA1 LYS 351 HB3 -0.03 0.10 0.13 -0.04 1.79 1.95 1gnjA1 LYS 351 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1gnjA1 LYS 351 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.28 1gnjA1 LYS 351 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 1gnjA1 LYS 351 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1gnjA1 LYS 351 HE2 0.00 0.03 -0.05 -0.04 2.99 2.94 1gnjA1 LYS 351 HE3 0.00 -0.12 0.14 -0.04 2.99 2.98 1gnjA1 THR 352 H 0.00 0.54 -0.14 -0.55 8.28 8.14 1gnjA1 THR 352 HA 0.05 -0.00 0.39 -0.75 4.39 4.07 1gnjA1 THR 352 HB 0.18 0.14 0.20 -0.04 4.32 4.80 1gnjA1 THR 352 HG23 0.20 -0.03 -0.12 -0.04 1.22 1.23 1gnjA1 TYR 353 H 0.17 0.60 -0.26 -0.55 8.29 8.25 1gnjA1 TYR 353 HA -0.03 -0.01 0.44 -0.75 4.56 4.21 1gnjA1 TYR 353 HB2 -0.07 0.04 0.03 -0.04 3.06 3.01 1gnjA1 TYR 353 HB3 -0.39 0.13 0.07 -0.04 2.98 2.75 1gnjA1 TYR 353 HD2 -0.46 -0.01 -0.04 -0.04 7.15 6.61 1gnjA1 TYR 353 HE2 -0.19 0.05 -0.02 -0.04 6.85 6.65 1gnjA1 GLU 354 H -0.01 0.45 -0.25 -0.55 8.60 8.25 1gnjA1 GLU 354 HA -0.27 -0.01 0.44 -0.75 4.29 3.70 1gnjA1 GLU 354 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 1gnjA1 GLU 354 HB3 0.00 0.14 0.23 -0.04 1.99 2.32 1gnjA1 GLU 354 HG2 0.02 0.02 -0.37 -0.04 2.34 1.97 1gnjA1 GLU 354 HG3 0.08 -0.06 -0.03 -0.04 2.34 2.29 1gnjA1 THR 355 H -0.02 0.64 -0.10 -0.55 8.28 8.25 1gnjA1 THR 355 HA -0.01 0.02 0.40 -0.75 4.39 4.05 1gnjA1 THR 355 HB 0.00 0.14 0.16 -0.04 4.32 4.58 1gnjA1 THR 355 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.07 1gnjA1 THR 356 H -0.05 0.51 -0.21 -0.55 8.28 7.98 1gnjA1 THR 356 HA -0.02 0.02 0.39 -0.75 4.39 4.02 1gnjA1 THR 356 HB -0.12 0.12 0.20 -0.04 4.32 4.48 1gnjA1 THR 356 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 1gnjA1 LEU 357 H -0.36 0.71 -0.04 -0.55 8.37 8.13 1gnjA1 LEU 357 HA -0.22 -0.08 0.32 -0.75 4.35 3.62 1gnjA1 LEU 357 HB2 -0.67 0.12 0.12 -0.04 1.64 1.17 1gnjA1 LEU 357 HB3 -0.72 -0.06 -0.04 -0.04 1.64 0.78 1gnjA1 LEU 357 HG -1.27 0.19 0.05 -0.04 1.64 0.57 1gnjA1 LEU 357 HD13 -0.83 -0.01 -0.06 -0.04 0.93 -0.02 1gnjA1 LEU 357 HD23 -0.55 -0.03 -0.04 -0.04 0.89 0.22 1gnjA1 GLU 358 H -0.07 0.46 -0.52 -0.55 8.60 7.92 1gnjA1 GLU 358 HA 0.10 0.00 0.45 -0.75 4.29 4.08 1gnjA1 GLU 358 HB2 0.01 0.20 0.17 -0.04 2.09 2.43 1gnjA1 GLU 358 HB3 0.04 -0.06 -0.00 -0.04 1.99 1.92 1gnjA1 GLU 358 HG2 0.10 0.12 0.03 -0.04 2.34 2.55 1gnjA1 GLU 358 HG3 0.06 -0.07 -0.02 -0.04 2.34 2.27 1gnjA1 LYS 359 H -0.01 0.44 -0.07 -0.55 8.42 8.24 1gnjA1 LYS 359 HA 0.02 0.08 0.52 -0.75 4.32 4.18 1gnjA1 CYS 360 H 0.02 0.79 0.02 -0.55 8.50 8.78 1gnjA1 CYS 360 HA 0.04 0.09 0.40 -0.75 4.58 4.35 1gnjA1 CYS 360 HB2 0.15 0.07 -0.05 -0.04 2.97 3.10 1gnjA1 CYS 360 HB3 0.20 -0.10 -0.11 -0.04 2.97 2.92 1gnjA1 CYS 361 H 0.06 0.61 -0.10 -0.55 8.50 8.53 1gnjA1 CYS 361 HA 0.10 -0.07 0.43 -0.75 4.58 4.28 1gnjA1 CYS 361 HB2 0.10 0.26 0.10 -0.04 2.97 3.39 1gnjA1 CYS 361 HB3 0.09 -0.07 0.10 -0.04 2.97 3.04 1gnjA1 ALA 362 H 0.04 0.24 -0.92 -0.55 8.40 7.21 1gnjA1 ALA 362 HA 0.02 0.13 0.81 -0.75 4.34 4.54 1gnjA1 ALA 362 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1gnjA1 ALA 363 H 0.02 0.32 -0.31 -0.55 8.40 7.88 1gnjA1 ALA 363 HA 0.00 0.13 0.76 -0.75 4.34 4.49 1gnjA1 ALA 363 HB3 0.00 0.03 -0.04 -0.04 1.41 1.37 1gnjA1 ALA 364 H -0.00 0.12 0.09 -0.55 8.40 8.05 1gnjA1 ALA 364 HA -0.00 0.06 0.36 -0.75 4.34 4.00 1gnjA1 ALA 364 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 1gnjA1 ASP 365 H -0.02 0.10 -0.06 -0.55 8.40 7.87 1gnjA1 ASP 365 HA -0.02 0.26 0.91 -0.75 4.63 5.02 1gnjA1 ASP 365 HB2 -0.02 0.05 0.00 -0.04 2.71 2.70 1gnjA1 ASP 365 HB3 -0.03 -0.01 0.15 -0.04 2.70 2.77 1gnjA1 PRO 366 HA -0.06 0.20 0.29 -0.51 4.44 4.36 1gnjA1 PRO 366 HB2 0.01 -0.22 0.18 -0.04 2.28 2.21 1gnjA1 PRO 366 HB3 0.14 0.03 0.00 -0.04 2.02 2.15 1gnjA1 PRO 366 HG2 0.04 -0.02 0.12 -0.04 2.03 2.13 1gnjA1 PRO 366 HG3 0.03 0.23 0.08 -0.04 2.03 2.33 1gnjA1 PRO 366 HD2 -0.01 -0.01 0.22 -0.04 3.68 3.84 1gnjA1 PRO 366 HD3 -0.01 0.66 0.03 -0.04 3.65 4.29 1gnjA1 HIS 367 H -0.12 0.14 -0.02 -0.55 8.41 7.87 1gnjA1 HIS 367 HA -1.24 0.10 0.27 -0.75 4.63 3.00 1gnjA1 HIS 367 HB2 -0.12 -0.04 0.11 -0.04 3.26 3.17 1gnjA1 HIS 367 HB3 -0.16 -0.03 -0.02 -0.04 3.20 2.95 1gnjA1 HIS 367 HD2 0.07 0.05 -0.02 -0.04 6.97 7.03 1gnjA1 HIS 367 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.64 1gnjA1 GLU 368 H -0.17 0.29 -0.56 -0.55 8.60 7.61 1gnjA1 GLU 368 HA -0.16 0.12 0.76 -0.75 4.29 4.26 1gnjA1 CYS 369 H -0.22 0.66 0.21 -0.55 8.50 8.60 1gnjA1 CYS 369 HA -0.05 0.06 0.54 -0.75 4.58 4.37 1gnjA1 CYS 369 HB2 -0.05 -0.05 0.07 -0.04 2.97 2.90 1gnjA1 CYS 369 HB3 -0.08 0.15 0.20 -0.04 2.97 3.19 1gnjA1 TYR 370 H -0.38 0.35 -0.17 -0.55 8.29 7.54 1gnjA1 TYR 370 HA -0.05 0.18 0.81 -0.75 4.56 4.76 1gnjA1 TYR 370 HB2 -0.03 -0.02 0.08 -0.04 3.06 3.04 1gnjA1 TYR 370 HB3 -0.06 -0.01 -0.13 -0.04 2.98 2.74 1gnjA1 TYR 370 HD2 -0.07 -0.03 -0.39 -0.04 7.15 6.63 1gnjA1 TYR 370 HE2 -0.03 0.21 -0.08 -0.04 6.85 6.91 1gnjA1 ALA 371 H -0.17 0.21 -0.45 -0.55 8.40 7.44 1gnjA1 ALA 371 HA -0.08 0.12 0.40 -0.75 4.34 4.02 1gnjA1 ALA 371 HB3 -0.21 0.11 0.15 -0.04 1.41 1.43 1gnjA1 LYS 372 H -0.01 0.19 -0.38 -0.55 8.42 7.65 1gnjA1 LYS 372 HA -0.02 0.21 0.91 -0.75 4.32 4.67 1gnjA1 VAL 373 H 0.05 0.51 -0.32 -0.55 8.24 7.93 1gnjA1 VAL 373 HA -0.05 0.08 0.33 -0.75 4.13 3.73 1gnjA1 VAL 373 HB 0.09 0.11 0.13 -0.04 2.12 2.40 1gnjA1 VAL 373 HG13 0.29 0.03 -0.06 -0.04 0.97 1.19 1gnjA1 VAL 373 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1gnjA1 PHE 374 H 0.16 0.19 -0.26 -0.55 8.34 7.88 1gnjA1 PHE 374 HA -0.97 0.08 0.42 -0.75 4.62 3.39 1gnjA1 PHE 374 HB2 -0.05 0.04 0.01 -0.04 3.15 3.11 1gnjA1 PHE 374 HB3 0.01 0.03 -0.00 -0.04 3.06 3.06 1gnjA1 PHE 374 HD2 -0.04 -0.04 -0.08 -0.04 7.28 7.07 1gnjA1 PHE 374 HE2 0.12 0.00 -0.10 -0.04 7.38 7.36 1gnjA1 PHE 374 HZ 0.24 -0.01 -0.24 -0.04 7.32 7.27 1gnjA1 ASP 375 H -0.02 0.48 -0.45 -0.55 8.40 7.86 1gnjA1 ASP 375 HA 0.04 0.07 0.54 -0.75 4.63 4.53 1gnjA1 ASP 375 HB2 -0.00 0.27 0.12 -0.04 2.71 3.06 1gnjA1 ASP 375 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1gnjA1 GLU 376 H -0.15 0.42 -0.28 -0.55 8.60 8.04 1gnjA1 GLU 376 HA 0.01 0.10 0.54 -0.75 4.29 4.18 1gnjA1 GLU 376 HB2 -0.12 0.25 0.16 -0.04 2.09 2.34 1gnjA1 GLU 376 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1gnjA1 GLU 376 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1gnjA1 GLU 376 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 1gnjA1 PHE 377 H -0.14 0.20 -0.23 -0.55 8.34 7.62 1gnjA1 PHE 377 HA -0.08 0.04 0.38 -0.75 4.62 4.21 1gnjA1 PHE 377 HB2 -0.06 0.18 0.08 -0.04 3.15 3.32 1gnjA1 PHE 377 HB3 -0.14 -0.03 0.01 -0.04 3.06 2.86 1gnjA1 PHE 377 HD2 -0.23 -0.01 -0.04 -0.04 7.28 6.96 1gnjA1 PHE 377 HE2 -0.34 -0.02 -0.08 -0.04 7.38 6.90 1gnjA1 PHE 377 HZ -0.10 -0.01 -0.11 -0.04 7.32 7.06 1gnjA1 LYS 378 H 0.10 0.22 -0.45 -0.55 8.42 7.74 1gnjA1 LYS 378 HA 0.06 -0.01 0.29 -0.75 4.32 3.90 1gnjA1 LYS 378 HB2 0.06 0.01 0.11 -0.04 1.87 2.01 1gnjA1 LYS 378 HB3 0.04 0.16 0.10 -0.04 1.79 2.05 1gnjA1 LYS 378 HG2 0.03 -0.06 -0.23 -0.04 1.46 1.16 1gnjA1 LYS 378 HG3 0.05 -0.03 0.00 -0.04 1.46 1.44 1gnjA1 LYS 378 HD2 0.03 0.00 0.02 -0.04 1.69 1.71 1gnjA1 LYS 378 HD3 0.02 0.03 -0.02 -0.04 1.68 1.68 1gnjA1 LYS 378 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1gnjA1 LYS 378 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1gnjA1 PRO 379 HA -0.00 0.02 0.52 -0.51 4.44 4.47 1gnjA1 PRO 379 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 1gnjA1 PRO 379 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1gnjA1 PRO 379 HG2 0.02 0.10 0.03 -0.04 2.03 2.13 1gnjA1 PRO 379 HG3 0.02 0.03 0.06 -0.04 2.03 2.09 1gnjA1 PRO 379 HD2 0.04 0.22 -0.22 -0.04 3.68 3.68 1gnjA1 PRO 379 HD3 0.02 0.10 0.10 -0.04 3.65 3.83 1gnjA1 LEU 380 H 0.00 0.33 -0.36 -0.55 8.37 7.79 1gnjA1 LEU 380 HA -0.05 0.03 0.46 -0.75 4.35 4.04 1gnjA1 LEU 380 HB2 -0.01 0.16 0.17 -0.04 1.64 1.92 1gnjA1 LEU 380 HB3 -0.14 -0.03 -0.06 -0.04 1.64 1.36 1gnjA1 LEU 380 HG -0.07 -0.04 -0.01 -0.04 1.64 1.48 1gnjA1 LEU 380 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1gnjA1 LEU 380 HD23 0.02 0.02 -0.07 -0.04 0.89 0.81 1gnjA1 VAL 381 H -0.08 0.52 -0.07 -0.55 8.24 8.06 1gnjA1 VAL 381 HA -0.31 0.04 0.56 -0.75 4.13 3.66 1gnjA1 VAL 381 HB -0.08 0.12 0.10 -0.04 2.12 2.22 1gnjA1 VAL 381 HG13 -0.17 -0.02 -0.12 -0.04 0.97 0.62 1gnjA1 VAL 381 HG23 -0.36 0.01 -0.04 -0.04 0.95 0.51 1gnjA1 GLU 382 H -0.04 0.47 -0.07 -0.55 8.60 8.41 1gnjA1 GLU 382 HA -0.02 0.02 0.46 -0.75 4.29 4.00 1gnjA1 GLU 382 HB2 -0.01 0.03 0.11 -0.04 2.09 2.19 1gnjA1 GLU 382 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 1gnjA1 GLU 382 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 1gnjA1 GLU 382 HG3 0.01 0.22 0.03 -0.04 2.34 2.55 1gnjA1 GLU 383 H -0.04 0.49 -0.21 -0.55 8.60 8.29 1gnjA1 GLU 383 HA -0.01 0.00 0.40 -0.75 4.29 3.93 1gnjA1 GLU 383 HB2 -0.02 0.14 0.16 -0.04 2.09 2.32 1gnjA1 GLU 383 HB3 -0.04 0.09 0.14 -0.04 1.99 2.14 1gnjA1 GLU 383 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 1gnjA1 GLU 383 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 1gnjA1 PRO 384 HA -0.01 0.04 0.41 -0.51 4.44 4.36 1gnjA1 PRO 384 HB2 -0.05 -0.01 -0.00 -0.04 2.28 2.18 1gnjA1 PRO 384 HB3 -0.05 0.00 0.09 -0.04 2.02 2.02 1gnjA1 PRO 384 HG2 -0.10 0.11 0.10 -0.04 2.03 2.10 1gnjA1 PRO 384 HG3 -0.14 0.02 0.12 -0.04 2.03 1.99 1gnjA1 PRO 384 HD2 -0.08 0.03 -0.39 -0.04 3.68 3.19 1gnjA1 PRO 384 HD3 -0.07 0.13 0.13 -0.04 3.65 3.80 1gnjA1 GLN 385 H -0.04 0.39 -0.24 -0.55 8.47 8.03 1gnjA1 GLN 385 HA 0.01 -0.01 0.41 -0.75 4.36 4.01 1gnjA1 GLN 385 HB2 -0.01 0.13 0.18 -0.04 2.15 2.41 1gnjA1 GLN 385 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.94 1gnjA1 GLN 385 HG2 0.04 -0.05 0.04 -0.04 2.40 2.39 1gnjA1 GLN 385 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 1gnjA1 GLN 385 HE21 0.14 -0.04 -0.06 -0.04 6.97 6.97 1gnjA1 GLN 385 HE22 0.17 0.00 -0.03 -0.04 7.69 7.80 1gnjA1 ASN 386 H -0.00 0.65 -0.14 -0.55 8.53 8.49 1gnjA1 ASN 386 HA 0.01 -0.03 0.49 -0.75 4.76 4.48 1gnjA1 ASN 386 HB2 0.01 0.17 0.14 -0.04 2.88 3.16 1gnjA1 ASN 386 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 1gnjA1 ASN 386 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.90 1gnjA1 ASN 386 HD22 0.00 0.02 -0.04 -0.04 7.74 7.69 1gnjA1 LEU 387 H 0.01 0.43 -0.18 -0.55 8.37 8.08 1gnjA1 LEU 387 HA 0.03 0.02 0.46 -0.75 4.35 4.11 1gnjA1 LEU 387 HB2 0.02 0.10 0.19 -0.04 1.64 1.91 1gnjA1 LEU 387 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.57 1gnjA1 LEU 387 HG 0.02 0.12 0.01 -0.04 1.64 1.74 1gnjA1 LEU 387 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 1gnjA1 LEU 387 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1gnjA1 ILE 388 H 0.02 0.54 -0.09 -0.55 8.25 8.17 1gnjA1 ILE 388 HA 0.02 0.01 0.34 -0.75 4.18 3.79 1gnjA1 ILE 388 HB 0.01 0.13 0.17 -0.04 1.89 2.15 1gnjA1 ILE 388 HG12 0.01 0.28 0.09 -0.04 1.49 1.83 1gnjA1 ILE 388 HG13 0.01 -0.07 -0.04 -0.04 1.21 1.07 1gnjA1 ILE 388 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.73 1gnjA1 ILE 388 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.74 1gnjA1 LYS 389 H 0.02 0.50 -0.06 -0.55 8.42 8.32 1gnjA1 LYS 389 HA 0.01 0.01 0.36 -0.75 4.32 3.95 1gnjA1 GLN 390 H 0.03 0.61 -0.04 -0.55 8.47 8.52 1gnjA1 GLN 390 HA 0.03 -0.03 0.42 -0.75 4.36 4.03 1gnjA1 GLN 390 HB2 0.04 0.09 0.17 -0.04 2.15 2.41 1gnjA1 GLN 390 HB3 0.04 -0.06 0.05 -0.04 2.02 2.00 1gnjA1 GLN 390 HG2 0.02 -0.09 0.07 -0.04 2.40 2.36 1gnjA1 GLN 390 HG3 0.02 0.22 0.19 -0.04 2.39 2.79 1gnjA1 GLN 390 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1gnjA1 GLN 390 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.66 1gnjA1 ASN 391 H 0.06 0.63 -0.08 -0.55 8.53 8.59 1gnjA1 ASN 391 HA 0.17 -0.02 0.43 -0.75 4.76 4.59 1gnjA1 ASN 391 HB2 0.09 0.21 0.15 -0.04 2.88 3.29 1gnjA1 ASN 391 HB3 0.22 -0.06 -0.02 -0.04 2.79 2.89 1gnjA1 ASN 391 HD21 0.09 -0.04 -0.00 -0.04 7.03 7.04 1gnjA1 ASN 391 HD22 0.08 0.22 0.04 -0.04 7.74 8.04 1gnjA1 CYS 392 H 0.02 0.78 -0.07 -0.55 8.50 8.67 1gnjA1 CYS 392 HA -0.10 0.02 0.50 -0.75 4.58 4.24 1gnjA1 CYS 392 HB2 -0.01 0.10 0.13 -0.04 2.97 3.15 1gnjA1 CYS 392 HB3 -0.02 -0.01 0.04 -0.04 2.97 2.93 1gnjA1 GLU 393 H 0.03 0.61 -0.13 -0.55 8.60 8.56 1gnjA1 GLU 393 HA 0.02 0.02 0.47 -0.75 4.29 4.05 1gnjA1 GLU 393 HB2 0.03 0.14 0.23 -0.04 2.09 2.45 1gnjA1 GLU 393 HB3 0.02 -0.09 0.03 -0.04 1.99 1.91 1gnjA1 GLU 393 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 1gnjA1 GLU 393 HG3 0.02 0.38 0.07 -0.04 2.34 2.77 1gnjA1 LEU 394 H 0.06 0.59 -0.02 -0.55 8.37 8.45 1gnjA1 LEU 394 HA 0.05 -0.05 0.37 -0.75 4.35 3.97 1gnjA1 LEU 394 HB2 0.11 0.03 0.13 -0.04 1.64 1.87 1gnjA1 LEU 394 HB3 0.23 0.17 0.14 -0.04 1.64 2.13 1gnjA1 LEU 394 HG 0.40 -0.01 -0.14 -0.04 1.64 1.85 1gnjA1 LEU 394 HD13 0.08 -0.03 0.04 -0.04 0.93 0.98 1gnjA1 LEU 394 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.95 1gnjA1 PHE 395 H -0.05 0.44 -0.40 -0.55 8.34 7.77 1gnjA1 PHE 395 HA -0.53 -0.07 0.30 -0.75 4.62 3.57 1gnjA1 PHE 395 HB2 -1.55 -0.04 0.03 -0.04 3.15 1.55 1gnjA1 PHE 395 HB3 -0.44 0.14 0.11 -0.04 3.06 2.83 1gnjA1 PHE 395 HD2 -0.55 0.05 -0.22 -0.04 7.28 6.51 1gnjA1 PHE 395 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.19 1gnjA1 PHE 395 HZ -0.05 -0.07 -0.02 -0.04 7.32 7.14 1gnjA1 GLU 396 H 0.02 0.43 -0.26 -0.55 8.60 8.24 1gnjA1 GLU 396 HA -0.13 0.01 0.51 -0.75 4.29 3.93 1gnjA1 GLU 396 HB2 0.02 0.15 0.24 -0.04 2.09 2.46 1gnjA1 GLU 396 HB3 -0.01 -0.09 -0.03 -0.04 1.99 1.82 1gnjA1 GLU 396 HG2 0.06 -0.04 0.05 -0.04 2.34 2.36 1gnjA1 GLU 396 HG3 0.10 0.08 0.03 -0.04 2.34 2.51 1gnjA1 GLN 397 H -0.04 0.31 -0.13 -0.55 8.47 8.06 1gnjA1 GLN 397 HA -0.03 -0.04 0.45 -0.75 4.36 3.99 1gnjA1 GLN 397 HB2 -0.00 0.09 0.18 -0.04 2.15 2.37 1gnjA1 GLN 397 HB3 -0.01 -0.10 -0.01 -0.04 2.02 1.87 1gnjA1 GLN 397 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.30 1gnjA1 GLN 397 HG3 -0.00 0.07 0.03 -0.04 2.39 2.45 1gnjA1 GLN 397 HE21 0.02 -0.06 -0.13 -0.04 6.97 6.77 1gnjA1 GLN 397 HE22 0.01 0.04 -0.16 -0.04 7.69 7.54 1gnjA1 LEU 398 H -0.05 0.45 -0.01 -0.55 8.37 8.21 1gnjA1 LEU 398 HA -0.03 0.01 0.54 -0.75 4.35 4.11 1gnjA1 LEU 398 HB2 0.04 0.10 -0.14 -0.04 1.64 1.61 1gnjA1 LEU 398 HB3 0.02 -0.25 -0.00 -0.04 1.64 1.37 1gnjA1 LEU 398 HG 0.04 0.15 0.07 -0.04 1.64 1.86 1gnjA1 LEU 398 HD13 0.15 0.02 -0.16 -0.04 0.93 0.90 1gnjA1 LEU 398 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 1gnjA1 GLY 399 H -0.03 -0.17 0.13 -0.55 8.43 7.82 1gnjA1 GLY 399 HA2 -0.34 0.49 0.88 -0.51 4.01 4.53 1gnjA1 GLY 399 HA3 -0.08 -0.09 0.38 -0.51 4.01 3.71 1gnjA1 GLU 400 H -0.08 0.21 0.15 -0.55 8.60 8.34 1gnjA1 GLU 400 HA 0.29 0.19 0.38 -0.75 4.29 4.39 1gnjA1 GLU 400 HB2 0.22 0.09 0.14 -0.04 2.09 2.50 1gnjA1 GLU 400 HB3 0.14 -0.09 0.09 -0.04 1.99 2.10 1gnjA1 GLU 400 HG2 0.21 -0.05 -0.20 -0.04 2.34 2.25 1gnjA1 GLU 400 HG3 0.30 0.16 -0.05 -0.04 2.34 2.71 1gnjA1 TYR 401 H 0.19 0.04 -0.26 -0.55 8.29 7.71 1gnjA1 TYR 401 HA 0.07 0.15 0.45 -0.75 4.56 4.48 1gnjA1 TYR 401 HB2 0.04 0.03 0.05 -0.04 3.06 3.14 1gnjA1 TYR 401 HB3 0.03 -0.06 0.10 -0.04 2.98 3.01 1gnjA1 TYR 401 HD2 0.04 -0.00 -0.05 -0.04 7.15 7.10 1gnjA1 TYR 401 HE2 0.05 0.01 -0.06 -0.04 6.85 6.81 1gnjA1 LYS 402 H 0.09 0.05 0.01 -0.55 8.42 8.02 1gnjA1 LYS 402 HA -0.24 0.08 0.40 -0.75 4.32 3.81 1gnjA1 LYS 402 HB2 0.02 -0.22 0.18 -0.04 1.87 1.80 1gnjA1 LYS 402 HB3 -0.01 0.10 0.05 -0.04 1.79 1.89 1gnjA1 PHE 403 H 0.13 0.47 -0.55 -0.55 8.34 7.84 1gnjA1 PHE 403 HA -0.02 0.05 0.40 -0.75 4.62 4.29 1gnjA1 PHE 403 HB2 -0.05 0.13 -0.09 -0.04 3.15 3.10 1gnjA1 PHE 403 HB3 0.07 0.09 0.05 -0.04 3.06 3.23 1gnjA1 PHE 403 HD2 0.16 0.00 -0.10 -0.04 7.28 7.31 1gnjA1 PHE 403 HE2 0.08 0.00 -0.07 -0.04 7.38 7.36 1gnjA1 PHE 403 HZ 0.08 -0.01 -0.07 -0.04 7.32 7.27 1gnjA1 GLN 404 H 0.03 0.36 -0.20 -0.55 8.47 8.12 1gnjA1 GLN 404 HA -0.16 0.07 0.43 -0.75 4.36 3.94 1gnjA1 GLN 404 HB2 -0.07 0.12 0.19 -0.04 2.15 2.35 1gnjA1 GLN 404 HB3 -0.03 -0.08 -0.06 -0.04 2.02 1.81 1gnjA1 GLN 404 HG2 0.07 0.02 0.10 -0.04 2.40 2.55 1gnjA1 GLN 404 HG3 0.15 0.43 0.23 -0.04 2.39 3.16 1gnjA1 GLN 404 HE21 0.11 -0.07 -0.01 -0.04 6.97 6.96 1gnjA1 GLN 404 HE22 0.10 0.16 0.15 -0.04 7.69 8.05 1gnjA1 ASN 405 H -0.21 0.32 -0.36 -0.55 8.53 7.73 1gnjA1 ASN 405 HA -0.13 0.06 0.48 -0.75 4.76 4.41 1gnjA1 ASN 405 HB2 -0.18 0.13 0.08 -0.04 2.88 2.87 1gnjA1 ASN 405 HB3 -0.13 -0.02 0.02 -0.04 2.79 2.62 1gnjA1 ASN 405 HD21 -0.84 -0.06 -0.12 -0.04 7.03 5.97 1gnjA1 ASN 405 HD22 -0.28 0.01 -0.05 -0.04 7.74 7.38 1gnjA1 ALA 406 H -0.15 0.35 -0.33 -0.55 8.40 7.72 1gnjA1 ALA 406 HA -0.10 0.02 0.43 -0.75 4.34 3.93 1gnjA1 ALA 406 HB3 -0.12 0.06 0.10 -0.04 1.41 1.41 1gnjA1 LEU 407 H -0.30 0.44 -0.16 -0.55 8.37 7.80 1gnjA1 LEU 407 HA -0.32 0.04 0.41 -0.75 4.35 3.72 1gnjA1 LEU 407 HB2 -0.12 0.11 0.11 -0.04 1.64 1.70 1gnjA1 LEU 407 HB3 0.16 -0.05 0.02 -0.04 1.64 1.72 1gnjA1 LEU 407 HG -0.79 0.22 0.03 -0.04 1.64 1.06 1gnjA1 LEU 407 HD13 -0.12 0.02 -0.07 -0.04 0.93 0.72 1gnjA1 LEU 407 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.56 1gnjA1 LEU 408 H -0.10 0.39 -0.35 -0.55 8.37 7.77 1gnjA1 LEU 408 HA 0.02 0.01 0.30 -0.75 4.35 3.93 1gnjA1 LEU 408 HB2 -0.06 0.11 0.21 -0.04 1.64 1.85 1gnjA1 LEU 408 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.56 1gnjA1 LEU 408 HG -0.00 -0.01 -0.06 -0.04 1.64 1.52 1gnjA1 LEU 408 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.74 1gnjA1 LEU 408 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 1gnjA1 VAL 409 H -0.08 0.51 -0.14 -0.55 8.24 7.97 1gnjA1 VAL 409 HA -0.04 0.03 0.35 -0.75 4.13 3.71 1gnjA1 VAL 409 HB -0.09 0.07 0.14 -0.04 2.12 2.20 1gnjA1 VAL 409 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1gnjA1 VAL 409 HG23 -0.05 0.03 0.02 -0.04 0.95 0.91 1gnjA1 ARG 410 H -0.18 0.50 -0.18 -0.55 8.46 8.04 1gnjA1 ARG 410 HA -0.17 -0.00 0.35 -0.75 4.34 3.76 1gnjA1 ARG 410 HB2 -0.29 0.09 0.14 -0.04 1.90 1.80 1gnjA1 ARG 410 HB3 -0.70 0.05 0.15 -0.04 1.80 1.26 1gnjA1 ARG 410 HG2 -0.60 0.02 -0.14 -0.04 1.67 0.90 1gnjA1 ARG 410 HG3 -0.24 -0.04 0.03 -0.04 1.67 1.38 1gnjA1 ARG 410 HD2 -0.17 -0.02 -0.02 -0.04 3.22 2.97 1gnjA1 ARG 410 HD3 -0.23 -0.01 -0.03 -0.04 3.22 2.91 1gnjA1 TYR 411 H -0.21 0.69 -0.08 -0.55 8.29 8.14 1gnjA1 TYR 411 HA -0.03 0.07 0.62 -0.75 4.56 4.46 1gnjA1 TYR 411 HB2 -0.05 0.08 0.03 -0.04 3.06 3.08 1gnjA1 TYR 411 HB3 -0.04 -0.06 0.01 -0.04 2.98 2.85 1gnjA1 TYR 411 HD2 -0.05 0.02 -0.07 -0.04 7.15 7.01 1gnjA1 TYR 411 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.71 1gnjA1 THR 412 H 0.01 0.56 -0.15 -0.55 8.28 8.15 1gnjA1 THR 412 HA -0.01 0.03 0.29 -0.75 4.39 3.95 1gnjA1 THR 412 HB -0.02 0.10 0.09 -0.04 4.32 4.44 1gnjA1 THR 412 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.06 1gnjA1 LYS 413 H -0.04 0.37 -0.35 -0.55 8.42 7.84 1gnjA1 LYS 413 HA -0.07 0.08 0.38 -0.75 4.32 3.96 1gnjA1 LYS 413 HB2 -0.05 0.17 0.10 -0.04 1.87 2.05 1gnjA1 LYS 413 HB3 -0.03 -0.10 0.00 -0.04 1.79 1.62 1gnjA1 LYS 413 HG2 -0.03 0.02 0.03 -0.04 1.46 1.45 1gnjA1 LYS 413 HG3 -0.04 0.24 0.07 -0.04 1.46 1.68 1gnjA1 LYS 413 HD2 -0.05 -0.08 -0.06 -0.04 1.69 1.47 1gnjA1 LYS 413 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 1gnjA1 LYS 413 HE2 -0.01 0.23 0.04 -0.04 2.99 3.21 1gnjA1 LYS 413 HE3 -0.03 -0.09 -0.05 -0.04 2.99 2.78 1gnjA1 LYS 414 H 0.01 0.23 -0.24 -0.55 8.42 7.87 1gnjA1 LYS 414 HA 0.01 -0.01 0.24 -0.75 4.32 3.80 1gnjA1 LYS 414 HB2 0.12 0.01 0.07 -0.04 1.87 2.03 1gnjA1 LYS 414 HB3 0.08 -0.04 -0.11 -0.04 1.79 1.68 1gnjA1 LYS 414 HG2 0.02 0.32 0.15 -0.04 1.46 1.91 1gnjA1 LYS 414 HG3 0.23 -0.08 -0.04 -0.04 1.46 1.53 1gnjA1 LYS 414 HD2 0.06 0.12 -0.34 -0.04 1.69 1.49 1gnjA1 LYS 414 HD3 0.01 -0.17 -0.21 -0.04 1.68 1.27 1gnjA1 LYS 414 HE2 -0.06 -0.07 -0.05 -0.04 2.99 2.76 1gnjA1 LYS 414 HE3 0.10 -0.04 -0.04 -0.04 2.99 2.98 1gnjA1 VAL 415 H 0.01 0.56 -0.26 -0.55 8.24 8.01 1gnjA1 VAL 415 HA -0.03 0.12 0.87 -0.75 4.13 4.34 1gnjA1 VAL 415 HB 0.01 -0.16 0.10 -0.04 2.12 2.03 1gnjA1 VAL 415 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 1gnjA1 VAL 415 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1gnjA1 PRO 416 HA -0.22 0.12 0.45 -0.51 4.44 4.29 1gnjA1 PRO 416 HB2 -1.52 -0.09 -0.03 -0.04 2.28 0.59 1gnjA1 PRO 416 HB3 -1.08 0.03 0.06 -0.04 2.02 0.98 1gnjA1 PRO 416 HG2 -0.53 -0.00 0.06 -0.04 2.03 1.52 1gnjA1 PRO 416 HG3 -0.31 0.25 0.13 -0.04 2.03 2.05 1gnjA1 PRO 416 HD2 -0.17 -0.08 0.12 -0.04 3.68 3.50 1gnjA1 PRO 416 HD3 -0.12 0.27 -0.58 -0.04 3.65 3.18 1gnjA1 GLN 417 H -0.08 0.02 -0.35 -0.55 8.47 7.52 1gnjA1 GLN 417 HA 0.08 0.06 0.36 -0.75 4.36 4.10 1gnjA1 GLN 417 HB2 0.05 -0.09 -0.07 -0.04 2.15 2.00 1gnjA1 GLN 417 HB3 0.07 0.04 0.01 -0.04 2.02 2.10 1gnjA1 GLN 417 HG2 0.08 0.06 0.06 -0.04 2.40 2.56 1gnjA1 GLN 417 HG3 0.14 0.02 0.04 -0.04 2.39 2.54 1gnjA1 GLN 417 HE21 0.06 0.04 0.06 -0.04 6.97 7.09 1gnjA1 GLN 417 HE22 0.26 0.00 0.01 -0.04 7.69 7.92 1gnjA1 VAL 418 H -0.00 0.33 -0.35 -0.55 8.24 7.66 1gnjA1 VAL 418 HA 0.05 -0.05 0.35 -0.75 4.13 3.73 1gnjA1 VAL 418 HB 0.00 0.16 0.03 -0.04 2.12 2.27 1gnjA1 VAL 418 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1gnjA1 VAL 418 HG23 0.03 -0.03 0.02 -0.04 0.95 0.93 1gnjA1 SER 419 H 0.03 0.05 0.16 -0.55 8.46 8.16 1gnjA1 SER 419 HA 0.02 0.14 0.48 -0.75 4.49 4.38 1gnjA1 SER 419 HB2 0.01 0.10 0.14 -0.04 3.95 4.16 1gnjA1 SER 419 HB3 0.02 0.01 0.16 -0.04 3.93 4.08 1gnjA1 THR 420 H 0.01 0.18 0.20 -0.55 8.28 8.12 1gnjA1 THR 420 HA 0.01 0.14 0.39 -0.75 4.39 4.17 1gnjA1 THR 420 HB -0.00 -0.00 0.17 -0.04 4.32 4.44 1gnjA1 THR 420 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 1gnjA1 PRO 421 HA 0.01 0.07 0.46 -0.51 4.44 4.46 1gnjA1 PRO 421 HB2 0.00 0.06 -0.03 -0.04 2.28 2.27 1gnjA1 PRO 421 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1gnjA1 PRO 421 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 1gnjA1 PRO 421 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 1gnjA1 PRO 421 HD2 0.00 -0.01 0.12 -0.04 3.68 3.76 1gnjA1 PRO 421 HD3 -0.00 0.16 0.12 -0.04 3.65 3.89 1gnjA1 THR 422 H 0.01 0.21 -0.59 -0.55 8.28 7.36 1gnjA1 THR 422 HA -0.00 0.06 0.52 -0.75 4.39 4.22 1gnjA1 THR 422 HB 0.01 0.20 0.05 -0.04 4.32 4.54 1gnjA1 THR 422 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 1gnjA1 LEU 423 H 0.00 0.46 -0.05 -0.55 8.37 8.24 1gnjA1 LEU 423 HA -0.01 0.03 0.39 -0.75 4.35 4.01 1gnjA1 LEU 423 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 1gnjA1 LEU 423 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.54 1gnjA1 LEU 423 HG 0.00 0.08 -0.17 -0.04 1.64 1.51 1gnjA1 LEU 423 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.80 1gnjA1 LEU 423 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.72 1gnjA1 VAL 424 H 0.01 0.46 -0.26 -0.55 8.24 7.90 1gnjA1 VAL 424 HA 0.01 0.06 0.39 -0.75 4.13 3.84 1gnjA1 VAL 424 HB 0.02 0.08 0.06 -0.04 2.12 2.24 1gnjA1 VAL 424 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1gnjA1 VAL 424 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 1gnjA1 GLU 425 H 0.00 0.39 -0.21 -0.55 8.60 8.24 1gnjA1 GLU 425 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 1gnjA1 GLU 425 HB2 0.00 0.16 0.19 -0.04 2.09 2.40 1gnjA1 GLU 425 HB3 -0.01 0.07 0.15 -0.04 1.99 2.17 1gnjA1 GLU 425 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 1gnjA1 GLU 425 HG3 -0.00 -0.05 -0.09 -0.04 2.34 2.16 1gnjA1 VAL 426 H -0.02 0.59 -0.14 -0.55 8.24 8.11 1gnjA1 VAL 426 HA -0.05 0.01 0.38 -0.75 4.13 3.71 1gnjA1 VAL 426 HB -0.08 0.09 0.09 -0.04 2.12 2.17 1gnjA1 VAL 426 HG13 -0.18 -0.02 -0.13 -0.04 0.97 0.60 1gnjA1 VAL 426 HG23 -0.07 0.09 0.05 -0.04 0.95 0.98 1gnjA1 SER 427 H -0.02 0.58 -0.15 -0.55 8.46 8.32 1gnjA1 SER 427 HA -0.01 0.01 0.38 -0.75 4.49 4.11 1gnjA1 SER 427 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 1gnjA1 SER 427 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.91 1gnjA1 ARG 428 H 0.01 0.52 -0.31 -0.55 8.46 8.12 1gnjA1 ARG 428 HA 0.04 0.01 0.49 -0.75 4.34 4.13 1gnjA1 ARG 428 HB2 0.03 0.14 0.11 -0.04 1.90 2.14 1gnjA1 ARG 428 HB3 0.05 -0.10 0.04 -0.04 1.80 1.74 1gnjA1 ARG 428 HG2 0.05 -0.12 0.00 -0.04 1.67 1.56 1gnjA1 ARG 428 HG3 0.03 0.77 0.17 -0.04 1.67 2.60 1gnjA1 ARG 428 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.12 1gnjA1 ARG 428 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1gnjA1 ASN 429 H -0.00 0.50 -0.12 -0.55 8.53 8.36 1gnjA1 ASN 429 HA -0.01 0.01 0.49 -0.75 4.76 4.50 1gnjA1 ASN 429 HB2 -0.03 0.14 0.14 -0.04 2.88 3.10 1gnjA1 ASN 429 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.69 1gnjA1 ASN 429 HD21 -0.00 -0.08 -0.08 -0.04 7.03 6.82 1gnjA1 ASN 429 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.53 1gnjA1 LEU 430 H -0.02 0.61 -0.13 -0.55 8.37 8.29 1gnjA1 LEU 430 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 1gnjA1 LEU 430 HB2 -0.03 0.13 0.17 -0.04 1.64 1.88 1gnjA1 LEU 430 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 1gnjA1 LEU 430 HG 0.01 -0.02 -0.02 -0.04 1.64 1.56 1gnjA1 LEU 430 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.77 1gnjA1 LEU 430 HD23 -0.17 0.01 -0.10 -0.04 0.89 0.58 1gnjA1 GLY 431 H 0.05 0.51 -0.30 -0.55 8.43 8.14 1gnjA1 GLY 431 HA2 0.43 0.01 0.34 -0.51 4.01 4.28 1gnjA1 GLY 431 HA3 0.20 0.09 0.31 -0.51 4.01 4.09 1gnjA1 LYS 432 H 0.04 0.39 -0.31 -0.55 8.42 7.98 1gnjA1 LYS 432 HA 0.02 -0.02 0.44 -0.75 4.32 4.01 1gnjA1 LYS 432 HB2 -0.06 0.18 0.22 -0.04 1.87 2.17 1gnjA1 LYS 432 HB3 -0.10 -0.05 0.00 -0.04 1.79 1.61 1gnjA1 LYS 432 HG2 0.02 -0.08 0.03 -0.04 1.46 1.39 1gnjA1 LYS 432 HG3 0.02 0.25 0.07 -0.04 1.46 1.76 1gnjA1 LYS 432 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1gnjA1 LYS 432 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 1gnjA1 LYS 432 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1gnjA1 LYS 432 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 1gnjA1 VAL 433 H -0.08 0.63 -0.05 -0.55 8.24 8.19 1gnjA1 VAL 433 HA -0.34 -0.02 0.35 -0.75 4.13 3.36 1gnjA1 VAL 433 HB -0.03 0.20 0.11 -0.04 2.12 2.36 1gnjA1 VAL 433 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1gnjA1 VAL 433 HG23 -0.11 0.07 0.02 -0.04 0.95 0.90 1gnjA1 GLY 434 H -0.02 0.40 -0.55 -0.55 8.43 7.71 1gnjA1 GLY 434 HA2 -0.28 -0.01 0.37 -0.51 4.01 3.57 1gnjA1 GLY 434 HA3 -0.28 0.09 0.26 -0.51 4.01 3.57 1gnjA1 SER 435 H -0.21 0.46 -0.02 -0.55 8.46 8.13 1gnjA1 SER 435 HA -0.62 0.07 0.48 -0.75 4.49 3.67 1gnjA1 SER 435 HB2 0.14 -0.04 0.09 -0.04 3.95 4.09 1gnjA1 SER 435 HB3 0.40 -0.07 0.10 -0.04 3.93 4.33 1gnjA1 LYS 436 H -0.21 0.38 -0.34 -0.55 8.42 7.69 1gnjA1 LYS 436 HA -0.06 0.06 0.52 -0.75 4.32 4.08 1gnjA1 LYS 436 HB2 -0.27 0.09 0.02 -0.04 1.87 1.67 1gnjA1 LYS 436 HB3 -0.25 0.02 0.08 -0.04 1.79 1.61 1gnjA1 LYS 436 HG2 -0.32 -0.03 -0.05 -0.04 1.46 1.02 1gnjA1 LYS 436 HG3 0.06 0.01 -0.03 -0.04 1.46 1.45 1gnjA1 LYS 436 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 1gnjA1 LYS 436 HD3 -0.14 -0.02 -0.06 -0.04 1.68 1.42 1gnjA1 LYS 436 HE2 0.10 -0.01 -0.04 -0.04 2.99 3.00 1gnjA1 LYS 436 HE3 0.11 0.01 -0.02 -0.04 2.99 3.06 1gnjA1 CYS 437 H -0.21 0.61 0.03 -0.55 8.50 8.39 1gnjA1 CYS 437 HA -0.54 0.15 0.68 -0.75 4.58 4.13 1gnjA1 CYS 437 HB2 -0.13 0.10 0.07 -0.04 2.97 2.96 1gnjA1 CYS 437 HB3 -0.15 -0.03 0.05 -0.04 2.97 2.80 1gnjA1 CYS 438 H -0.31 0.54 -0.01 -0.55 8.50 8.18 1gnjA1 CYS 438 HA -0.11 0.04 0.48 -0.75 4.58 4.24 1gnjA1 CYS 438 HB2 -0.51 0.15 0.10 -0.04 2.97 2.68 1gnjA1 CYS 438 HB3 -0.14 -0.03 0.12 -0.04 2.97 2.88 1gnjA1 LYS 439 H -0.05 0.17 -0.64 -0.55 8.42 7.35 1gnjA1 LYS 439 HA 0.05 0.14 0.70 -0.75 4.32 4.45 1gnjA1 LYS 439 HB2 0.09 0.13 0.00 -0.04 1.87 2.05 1gnjA1 LYS 439 HB3 0.08 -0.07 0.10 -0.04 1.79 1.85 1gnjA1 LYS 439 HG2 0.07 -0.00 -0.05 -0.04 1.46 1.44 1gnjA1 LYS 439 HG3 0.04 0.06 -0.07 -0.04 1.46 1.45 1gnjA1 LYS 439 HD2 0.06 0.04 0.03 -0.04 1.69 1.79 1gnjA1 LYS 439 HD3 0.06 -0.05 0.03 -0.04 1.68 1.67 1gnjA1 LYS 439 HE2 0.09 0.00 -0.00 -0.04 2.99 3.04 1gnjA1 LYS 439 HE3 0.14 0.01 0.01 -0.04 2.99 3.10 1gnjA1 HIS 440 H 0.11 0.36 -0.38 -0.55 8.41 7.95 1gnjA1 HIS 440 HA -0.00 0.11 0.69 -0.75 4.63 4.68 1gnjA1 HIS 440 HB2 -0.00 0.09 -0.06 -0.04 3.26 3.25 1gnjA1 HIS 440 HB3 -0.00 -0.04 0.02 -0.04 3.20 3.14 1gnjA1 HIS 440 HD2 -0.00 -0.13 -0.29 -0.04 6.97 6.51 1gnjA1 HIS 440 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 1gnjA1 PRO 441 HA 0.03 0.15 0.59 -0.51 4.44 4.70 1gnjA1 PRO 441 HB2 0.01 -0.06 0.07 -0.04 2.28 2.26 1gnjA1 PRO 441 HB3 0.01 0.09 0.10 -0.04 2.02 2.17 1gnjA1 PRO 441 HG2 0.01 -0.10 0.06 -0.04 2.03 1.97 1gnjA1 PRO 441 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1gnjA1 PRO 441 HD2 0.01 0.09 0.20 -0.04 3.68 3.95 1gnjA1 PRO 441 HD3 -0.01 0.20 0.18 -0.04 3.65 3.97 1gnjA1 GLU 442 H 0.02 0.18 0.16 -0.55 8.60 8.42 1gnjA1 GLU 442 HA 0.03 0.07 0.37 -0.75 4.29 4.00 1gnjA1 GLU 442 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 1gnjA1 GLU 442 HB3 0.02 0.01 0.05 -0.04 1.99 2.02 1gnjA1 GLU 442 HG2 0.03 0.01 0.00 -0.04 2.34 2.34 1gnjA1 GLU 442 HG3 0.02 0.02 0.09 -0.04 2.34 2.43 1gnjA1 ALA 443 H 0.02 0.05 -0.34 -0.55 8.40 7.58 1gnjA1 ALA 443 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1gnjA1 ALA 443 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1gnjA1 LYS 444 H 0.05 0.71 -0.22 -0.55 8.42 8.40 1gnjA1 LYS 444 HA 0.03 0.28 1.01 -0.75 4.32 4.89 1gnjA1 LYS 444 HB2 0.12 0.04 0.04 -0.04 1.87 2.03 1gnjA1 LYS 444 HB3 0.17 -0.04 0.12 -0.04 1.79 2.00 1gnjA1 ARG 445 H 0.04 0.31 -0.13 -0.55 8.46 8.13 1gnjA1 ARG 445 HA -0.02 0.10 0.39 -0.75 4.34 4.06 1gnjA1 ARG 445 HB2 0.02 0.07 0.14 -0.04 1.90 2.09 1gnjA1 ARG 445 HB3 -0.01 -0.07 -0.06 -0.04 1.80 1.62 1gnjA1 ARG 445 HG2 -0.02 0.20 -0.09 -0.04 1.67 1.71 1gnjA1 ARG 445 HG3 0.03 0.02 -0.45 -0.04 1.67 1.24 1gnjA1 ARG 445 HD2 0.01 -0.13 -0.03 -0.04 3.22 3.03 1gnjA1 ARG 445 HD3 -0.01 -0.06 -0.08 -0.04 3.22 3.03 1gnjA1 MET 446 H 0.03 0.27 -0.05 -0.55 8.47 8.17 1gnjA1 MET 446 HA 0.01 -0.02 0.32 -0.75 4.52 4.07 1gnjA1 MET 446 HB2 0.04 0.08 0.14 -0.04 2.15 2.38 1gnjA1 MET 446 HB3 0.04 0.15 -0.06 -0.04 2.03 2.13 1gnjA1 MET 446 HG2 -0.00 -0.11 0.02 -0.04 2.63 2.50 1gnjA1 MET 446 HG3 0.00 0.01 -0.01 -0.04 2.56 2.52 1gnjA1 MET 446 HE3 0.01 0.06 -0.00 -0.04 2.10 2.12 1gnjA1 PRO 447 HA -0.01 -0.09 0.40 -0.51 4.44 4.23 1gnjA1 PRO 447 HB2 -0.00 0.06 0.04 -0.04 2.28 2.34 1gnjA1 PRO 447 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 1gnjA1 PRO 447 HG2 -0.01 0.21 0.10 -0.04 2.03 2.29 1gnjA1 PRO 447 HG3 -0.00 0.15 -0.26 -0.04 2.03 1.88 1gnjA1 PRO 447 HD2 0.02 0.08 -0.55 -0.04 3.68 3.20 1gnjA1 PRO 447 HD3 0.03 0.23 -0.13 -0.04 3.65 3.74 1gnjA1 CYS 448 H -0.00 0.50 -0.26 -0.55 8.50 8.19 1gnjA1 CYS 448 HA -0.06 0.00 0.35 -0.75 4.58 4.12 1gnjA1 CYS 448 HB2 -0.04 0.13 0.15 -0.04 2.97 3.16 1gnjA1 CYS 448 HB3 -0.07 0.14 0.21 -0.04 2.97 3.21 1gnjA1 ALA 449 H 0.00 0.63 -0.00 -0.55 8.40 8.48 1gnjA1 ALA 449 HA 0.09 -0.01 0.40 -0.75 4.34 4.07 1gnjA1 ALA 449 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 1gnjA1 GLU 450 H 0.01 0.57 -0.21 -0.55 8.60 8.43 1gnjA1 GLU 450 HA 0.03 -0.05 0.37 -0.75 4.29 3.89 1gnjA1 GLU 450 HB2 0.01 -0.06 0.15 -0.04 2.09 2.15 1gnjA1 GLU 450 HB3 0.01 0.27 0.24 -0.04 1.99 2.47 1gnjA1 GLU 450 HG2 0.07 0.10 -0.27 -0.04 2.34 2.20 1gnjA1 GLU 450 HG3 0.06 -0.05 0.03 -0.04 2.34 2.33 1gnjA1 ASP 451 H -0.04 0.59 -0.06 -0.55 8.40 8.35 1gnjA1 ASP 451 HA -0.02 -0.03 0.37 -0.75 4.63 4.19 1gnjA1 ASP 451 HB2 -0.14 0.16 0.19 -0.04 2.71 2.88 1gnjA1 ASP 451 HB3 -0.43 0.01 0.06 -0.04 2.70 2.30 1gnjA1 TYR 452 H -0.03 0.47 -0.09 -0.55 8.29 8.09 1gnjA1 TYR 452 HA 0.01 0.07 0.61 -0.75 4.56 4.49 1gnjA1 TYR 452 HB2 -0.02 0.06 0.16 -0.04 3.06 3.22 1gnjA1 TYR 452 HB3 -0.01 -0.06 0.00 -0.04 2.98 2.87 1gnjA1 TYR 452 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.09 1gnjA1 TYR 452 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 1gnjA1 LEU 453 H 0.11 0.86 0.13 -0.55 8.37 8.92 1gnjA1 LEU 453 HA 0.02 -0.04 0.43 -0.75 4.35 4.01 1gnjA1 LEU 453 HB2 0.04 0.39 0.12 -0.04 1.64 2.15 1gnjA1 LEU 453 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.50 1gnjA1 LEU 453 HG -0.02 -0.04 0.02 -0.04 1.64 1.56 1gnjA1 LEU 453 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 1gnjA1 LEU 453 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1gnjA1 SER 454 H 0.04 0.52 -0.45 -0.55 8.46 8.02 1gnjA1 SER 454 HA 0.01 0.02 0.50 -0.75 4.49 4.26 1gnjA1 SER 454 HB2 0.01 -0.07 0.04 -0.04 3.95 3.89 1gnjA1 SER 454 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 1gnjA1 VAL 455 H 0.03 0.40 -0.07 -0.55 8.24 8.05 1gnjA1 VAL 455 HA 0.01 0.09 0.55 -0.75 4.13 4.02 1gnjA1 VAL 455 HB 0.03 -0.03 0.04 -0.04 2.12 2.12 1gnjA1 VAL 455 HG13 0.03 0.05 0.04 -0.04 0.97 1.04 1gnjA1 VAL 455 HG23 0.08 0.08 0.05 -0.04 0.95 1.12 1gnjA1 VAL 456 H 0.02 0.41 -0.11 -0.55 8.24 8.00 1gnjA1 VAL 456 HA -0.02 0.04 0.39 -0.75 4.13 3.79 1gnjA1 VAL 456 HB -0.04 0.06 0.10 -0.04 2.12 2.20 1gnjA1 VAL 456 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.70 1gnjA1 VAL 456 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 1gnjA1 LEU 457 H -0.06 0.56 -0.17 -0.55 8.37 8.16 1gnjA1 LEU 457 HA -0.24 0.01 0.36 -0.75 4.35 3.73 1gnjA1 LEU 457 HB2 -0.06 0.37 0.22 -0.04 1.64 2.12 1gnjA1 LEU 457 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 1gnjA1 LEU 457 HG -0.28 -0.01 -0.06 -0.04 1.64 1.25 1gnjA1 LEU 457 HD13 -0.41 -0.00 -0.04 -0.04 0.93 0.44 1gnjA1 LEU 457 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1gnjA1 ASN 458 H -0.02 0.46 -0.27 -0.55 8.53 8.16 1gnjA1 ASN 458 HA 0.02 0.05 0.43 -0.75 4.76 4.50 1gnjA1 ASN 458 HB2 0.00 0.12 0.19 -0.04 2.88 3.15 1gnjA1 ASN 458 HB3 -0.00 0.03 0.18 -0.04 2.79 2.96 1gnjA1 ASN 458 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 1gnjA1 ASN 458 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.63 1gnjA1 GLN 459 H -0.02 0.69 -0.13 -0.55 8.47 8.47 1gnjA1 GLN 459 HA -0.00 0.02 0.46 -0.75 4.36 4.08 1gnjA1 GLN 459 HB2 -0.01 0.12 0.17 -0.04 2.15 2.38 1gnjA1 GLN 459 HB3 -0.00 -0.08 0.02 -0.04 2.02 1.91 1gnjA1 GLN 459 HG2 0.01 0.15 0.11 -0.04 2.40 2.63 1gnjA1 GLN 459 HG3 0.01 -0.06 0.01 -0.04 2.39 2.32 1gnjA1 GLN 459 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1gnjA1 GLN 459 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1gnjA1 LEU 460 H -0.06 0.51 -0.26 -0.55 8.37 8.01 1gnjA1 LEU 460 HA -0.02 0.01 0.51 -0.75 4.35 4.10 1gnjA1 LEU 460 HB2 -0.09 -0.08 0.07 -0.04 1.64 1.50 1gnjA1 LEU 460 HB3 -0.11 0.06 0.09 -0.04 1.64 1.64 1gnjA1 LEU 460 HG -0.21 0.21 0.13 -0.04 1.64 1.73 1gnjA1 LEU 460 HD13 -0.14 -0.00 -0.39 -0.04 0.93 0.35 1gnjA1 LEU 460 HD23 -0.39 -0.03 -0.07 -0.04 0.89 0.37 1gnjA1 CYS 461 H -0.00 0.40 -0.36 -0.55 8.50 7.99 1gnjA1 CYS 461 HA 0.09 -0.00 0.42 -0.75 4.58 4.34 1gnjA1 CYS 461 HB2 0.05 0.19 0.21 -0.04 2.97 3.37 1gnjA1 CYS 461 HB3 0.07 -0.01 -0.00 -0.04 2.97 2.99 1gnjA1 VAL 462 H 0.02 0.39 -0.15 -0.55 8.24 7.95 1gnjA1 VAL 462 HA 0.02 0.07 0.41 -0.75 4.13 3.88 1gnjA1 VAL 462 HB 0.01 0.06 0.12 -0.04 2.12 2.27 1gnjA1 VAL 462 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1gnjA1 VAL 462 HG23 -0.00 0.08 0.06 -0.04 0.95 1.05 1gnjA1 LEU 463 H 0.03 0.41 -0.17 -0.55 8.37 8.09 1gnjA1 LEU 463 HA 0.02 0.02 0.33 -0.75 4.35 3.96 1gnjA1 LEU 463 HB2 0.05 0.11 0.12 -0.04 1.64 1.88 1gnjA1 LEU 463 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 1gnjA1 LEU 463 HG 0.01 0.27 0.13 -0.04 1.64 2.00 1gnjA1 LEU 463 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 1gnjA1 LEU 463 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1gnjA1 HIS 464 H 0.14 0.46 -0.30 -0.55 8.41 8.17 1gnjA1 HIS 464 HA 0.01 0.05 0.12 -0.75 4.63 4.07 1gnjA1 HIS 464 HB2 0.03 0.10 0.08 -0.04 3.26 3.43 1gnjA1 HIS 464 HB3 0.04 0.15 -0.03 -0.04 3.20 3.32 1gnjA1 HIS 464 HD2 0.02 0.10 0.01 -0.04 6.97 7.06 1gnjA1 HIS 464 HE1 0.02 0.26 0.12 -0.04 7.75 8.10 1gnjA1 GLU 465 H 0.07 0.35 -0.58 -0.55 8.60 7.89 1gnjA1 GLU 465 HA 0.02 -0.05 0.40 -0.75 4.29 3.91 1gnjA1 GLU 465 HB2 0.04 0.08 0.17 -0.04 2.09 2.34 1gnjA1 GLU 465 HB3 0.01 0.09 0.15 -0.04 1.99 2.20 1gnjA1 GLU 465 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.23 1gnjA1 GLU 465 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 1gnjA1 LYS 466 H -0.00 0.47 -0.14 -0.55 8.42 8.19 1gnjA1 LYS 466 HA -0.02 -0.01 0.47 -0.75 4.32 4.01 1gnjA1 LYS 466 HB2 -0.01 0.16 0.20 -0.04 1.87 2.18 1gnjA1 LYS 466 HB3 -0.01 -0.09 -0.01 -0.04 1.79 1.64 1gnjA1 LYS 466 HG2 -0.00 -0.07 -0.00 -0.04 1.46 1.35 1gnjA1 LYS 466 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 1gnjA1 THR 467 H -0.07 0.35 -0.25 -0.55 8.28 7.77 1gnjA1 THR 467 HA -0.07 0.14 0.71 -0.75 4.39 4.42 1gnjA1 THR 467 HB -0.04 -0.05 0.09 -0.04 4.32 4.28 1gnjA1 THR 467 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 1gnjA1 PRO 468 HA -1.36 -0.08 0.46 -0.51 4.44 2.95 1gnjA1 PRO 468 HB2 -0.14 -0.11 -0.09 -0.04 2.28 1.90 1gnjA1 PRO 468 HB3 -0.20 0.09 0.08 -0.04 2.02 1.94 1gnjA1 PRO 468 HG2 -0.09 -0.04 0.02 -0.04 2.03 1.87 1gnjA1 PRO 468 HG3 -0.07 0.01 0.02 -0.04 2.03 1.94 1gnjA1 PRO 468 HD2 -0.09 0.10 -0.01 -0.04 3.68 3.63 1gnjA1 PRO 468 HD3 -0.12 0.36 -0.10 -0.04 3.65 3.75 1gnjA1 VAL 469 H -0.20 -0.15 0.24 -0.55 8.24 7.59 1gnjA1 VAL 469 HA 0.01 0.25 0.88 -0.75 4.13 4.51 1gnjA1 VAL 469 HB 0.22 -0.09 -0.03 -0.04 2.12 2.18 1gnjA1 VAL 469 HG13 0.07 0.02 -0.17 -0.04 0.97 0.85 1gnjA1 VAL 469 HG23 0.01 0.07 -0.15 -0.04 0.95 0.83 1gnjA1 SER 470 H 0.56 0.03 0.19 -0.55 8.46 8.69 1gnjA1 SER 470 HA 0.10 0.22 0.82 -0.75 4.49 4.87 1gnjA1 SER 470 HB2 0.09 0.15 -0.13 -0.04 3.95 4.02 1gnjA1 SER 470 HB3 0.06 -0.07 0.08 -0.04 3.93 3.96 1gnjA1 ASP 471 H 0.06 0.25 0.14 -0.55 8.40 8.30 1gnjA1 ASP 471 HA 0.06 0.13 0.43 -0.75 4.63 4.50 1gnjA1 ASP 471 HB2 0.02 0.06 0.03 -0.04 2.71 2.77 1gnjA1 ASP 471 HB3 0.03 0.07 0.10 -0.04 2.70 2.85 1gnjA1 ARG 472 H 0.01 0.09 -0.11 -0.55 8.46 7.90 1gnjA1 ARG 472 HA -0.04 0.10 0.37 -0.75 4.34 4.01 1gnjA1 ARG 472 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 1gnjA1 ARG 472 HB3 -0.04 0.11 -0.03 -0.04 1.80 1.80 1gnjA1 ARG 472 HG2 -0.02 0.08 0.04 -0.04 1.67 1.73 1gnjA1 ARG 472 HG3 -0.01 -0.08 0.05 -0.04 1.67 1.59 1gnjA1 ARG 472 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 1gnjA1 ARG 472 HD3 0.02 -0.07 0.08 -0.04 3.22 3.20 1gnjA1 VAL 473 H -0.05 0.07 -0.25 -0.55 8.24 7.46 1gnjA1 VAL 473 HA -0.16 0.09 0.37 -0.75 4.13 3.67 1gnjA1 VAL 473 HB -0.55 0.03 0.11 -0.04 2.12 1.66 1gnjA1 VAL 473 HG13 -0.32 0.02 -0.12 -0.04 0.97 0.51 1gnjA1 VAL 473 HG23 -0.05 0.00 0.01 -0.04 0.95 0.86 1gnjA1 THR 474 H 0.02 0.36 -0.22 -0.55 8.28 7.89 1gnjA1 THR 474 HA 0.08 0.07 0.33 -0.75 4.39 4.12 1gnjA1 THR 474 HB 0.06 0.08 0.12 -0.04 4.32 4.54 1gnjA1 THR 474 HG23 0.06 0.00 -0.09 -0.04 1.22 1.15 1gnjA1 LYS 475 H -0.05 0.45 -0.32 -0.55 8.42 7.95 1gnjA1 LYS 475 HA -0.03 0.02 0.37 -0.75 4.32 3.93 1gnjA1 LYS 475 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.84 1gnjA1 LYS 475 HB3 -0.09 0.20 0.20 -0.04 1.79 2.05 1gnjA1 LYS 475 HG2 -0.05 -0.04 -0.04 -0.04 1.46 1.29 1gnjA1 LYS 475 HG3 -0.08 0.00 -0.24 -0.04 1.46 1.10 1gnjA1 LYS 475 HD2 -0.03 0.03 0.03 -0.04 1.69 1.68 1gnjA1 LYS 475 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 1gnjA1 LYS 475 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1gnjA1 LYS 475 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1gnjA1 CYS 476 H -0.25 0.49 -0.06 -0.55 8.50 8.13 1gnjA1 CYS 476 HA -0.25 -0.02 0.35 -0.75 4.58 3.91 1gnjA1 CYS 476 HB2 -1.07 0.08 0.11 -0.04 2.97 2.05 1gnjA1 CYS 476 HB3 -1.42 -0.02 -0.05 -0.04 2.97 1.44 1gnjA1 CYS 477 H -0.11 0.70 -0.16 -0.55 8.50 8.38 1gnjA1 CYS 477 HA 0.13 0.00 0.38 -0.75 4.58 4.34 1gnjA1 CYS 477 HB2 0.06 0.05 0.07 -0.04 2.97 3.11 1gnjA1 CYS 477 HB3 0.09 -0.02 0.01 -0.04 2.97 3.02 1gnjA1 THR 478 H -0.01 0.38 -0.51 -0.55 8.28 7.59 1gnjA1 THR 478 HA 0.05 0.14 0.87 -0.75 4.39 4.70 1gnjA1 THR 478 HB 0.03 -0.11 0.14 -0.04 4.32 4.33 1gnjA1 THR 478 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.10 1gnjA1 GLU 479 H 0.01 0.28 -0.30 -0.55 8.60 8.04 1gnjA1 GLU 479 HA 0.01 0.00 0.46 -0.75 4.29 4.01 1gnjA1 GLU 479 HB2 -0.05 0.15 0.09 -0.04 2.09 2.24 1gnjA1 GLU 479 HB3 -0.02 0.15 0.01 -0.04 1.99 2.08 1gnjA1 GLU 479 HG2 -0.05 0.04 -0.10 -0.04 2.34 2.20 1gnjA1 GLU 479 HG3 -0.02 -0.19 0.06 -0.04 2.34 2.15 1gnjA1 SER 480 H -0.01 0.04 0.12 -0.55 8.46 8.07 1gnjA1 SER 480 HA -0.02 0.20 0.47 -0.75 4.49 4.39 1gnjA1 SER 480 HB2 -0.15 -0.02 0.13 -0.04 3.95 3.87 1gnjA1 SER 480 HB3 -0.04 0.12 0.13 -0.04 3.93 4.09 1gnjA1 LEU 481 H -0.73 0.19 0.16 -0.55 8.37 7.44 1gnjA1 LEU 481 HA -0.03 0.17 0.34 -0.75 4.35 4.07 1gnjA1 VAL 482 H -0.16 0.00 -0.42 -0.55 8.24 7.12 1gnjA1 VAL 482 HA -0.05 0.12 0.53 -0.75 4.13 3.98 1gnjA1 VAL 482 HB -0.09 -0.05 -0.00 -0.04 2.12 1.93 1gnjA1 VAL 482 HG13 -0.06 0.01 -0.19 -0.04 0.97 0.70 1gnjA1 VAL 482 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.76 1gnjA1 ASN 483 H -0.05 0.27 -0.23 -0.55 8.53 7.98 1gnjA1 ASN 483 HA -0.02 0.22 0.88 -0.75 4.76 5.08 1gnjA1 ASN 483 HB2 -0.03 -0.03 0.05 -0.04 2.88 2.83 1gnjA1 ASN 483 HB3 -0.03 0.02 0.07 -0.04 2.79 2.81 1gnjA1 ASN 483 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 1gnjA1 ASN 483 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.67 1gnjA1 ARG 484 H 0.01 0.32 -0.26 -0.55 8.46 7.98 1gnjA1 ARG 484 HA 0.01 0.15 0.31 -0.75 4.34 4.06 1gnjA1 ARG 484 HB2 0.09 0.14 -0.02 -0.04 1.90 2.07 1gnjA1 ARG 484 HB3 0.08 -0.04 0.08 -0.04 1.80 1.88 1gnjA1 ARG 484 HG2 0.23 -0.08 -0.23 -0.04 1.67 1.55 1gnjA1 ARG 484 HG3 0.34 0.04 -0.17 -0.04 1.67 1.84 1gnjA1 ARG 484 HD2 0.11 -0.05 -0.05 -0.04 3.22 3.20 1gnjA1 ARG 484 HD3 0.16 -0.03 -0.15 -0.04 3.22 3.16 1gnjA1 ARG 485 H 0.08 0.15 -0.11 -0.55 8.46 8.02 1gnjA1 ARG 485 HA 0.21 0.04 0.31 -0.75 4.34 4.15 1gnjA1 ARG 485 HB2 0.06 0.00 0.05 -0.04 1.90 1.97 1gnjA1 ARG 485 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 1gnjA1 ARG 485 HG2 0.05 0.01 -0.01 -0.04 1.67 1.67 1gnjA1 ARG 485 HG3 0.03 -0.01 -0.06 -0.04 1.67 1.59 1gnjA1 ARG 485 HD2 0.06 -0.04 -0.38 -0.04 3.22 2.82 1gnjA1 ARG 485 HD3 0.04 0.01 -0.11 -0.04 3.22 3.13 1gnjA1 PRO 486 HA 0.02 0.03 0.40 -0.51 4.44 4.38 1gnjA1 PRO 486 HB2 -0.01 0.08 0.03 -0.04 2.28 2.34 1gnjA1 PRO 486 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 1gnjA1 PRO 486 HG2 -0.02 0.15 0.07 -0.04 2.03 2.19 1gnjA1 PRO 486 HG3 -0.01 -0.01 0.00 -0.04 2.03 1.96 1gnjA1 PRO 486 HD2 0.01 0.01 -0.61 -0.04 3.68 3.05 1gnjA1 PRO 486 HD3 0.02 -0.00 -0.06 -0.04 3.65 3.56 1gnjA1 CYS 487 H -0.01 0.77 -0.20 -0.55 8.50 8.51 1gnjA1 CYS 487 HA -0.06 -0.03 0.39 -0.75 4.58 4.12 1gnjA1 CYS 487 HB2 -0.10 0.01 0.09 -0.04 2.97 2.92 1gnjA1 CYS 487 HB3 -0.22 0.22 0.20 -0.04 2.97 3.14 1gnjA1 PHE 488 H 0.07 0.49 -0.07 -0.55 8.34 8.28 1gnjA1 PHE 488 HA -0.02 0.01 0.45 -0.75 4.62 4.31 1gnjA1 PHE 488 HB2 -0.02 0.06 0.12 -0.04 3.15 3.28 1gnjA1 PHE 488 HB3 -0.03 -0.03 -0.04 -0.04 3.06 2.92 1gnjA1 PHE 488 HD2 -0.04 0.01 -0.12 -0.04 7.28 7.08 1gnjA1 PHE 488 HE2 -0.07 -0.02 -0.12 -0.04 7.38 7.13 1gnjA1 PHE 488 HZ -0.08 0.03 -0.08 -0.04 7.32 7.16 1gnjA1 SER 489 H 0.12 0.56 -0.15 -0.55 8.46 8.44 1gnjA1 SER 489 HA 0.12 0.01 0.39 -0.75 4.49 4.25 1gnjA1 SER 489 HB2 0.05 0.11 0.12 -0.04 3.95 4.19 1gnjA1 SER 489 HB3 0.05 -0.06 0.01 -0.04 3.93 3.89 1gnjA1 ALA 490 H 0.03 0.32 -0.49 -0.55 8.40 7.72 1gnjA1 ALA 490 HA 0.02 0.05 0.50 -0.75 4.34 4.15 1gnjA1 ALA 490 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1gnjA1 LEU 491 H 0.05 0.37 -0.39 -0.55 8.37 7.85 1gnjA1 LEU 491 HA 0.01 -0.08 0.47 -0.75 4.35 4.00 1gnjA1 LEU 491 HB2 0.11 0.12 0.13 -0.04 1.64 1.95 1gnjA1 LEU 491 HB3 0.06 0.01 -0.04 -0.04 1.64 1.63 1gnjA1 LEU 491 HG -0.01 0.13 0.09 -0.04 1.64 1.81 1gnjA1 LEU 491 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.93 1gnjA1 LEU 491 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 1gnjA1 GLU 492 H 0.01 0.05 0.24 -0.55 8.60 8.35 1gnjA1 GLU 492 HA 0.01 0.18 0.83 -0.75 4.29 4.56 1gnjA1 GLU 492 HB2 0.01 -0.07 0.14 -0.04 2.09 2.13 1gnjA1 GLU 492 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 1gnjA1 GLU 492 HG2 0.01 -0.03 0.18 -0.04 2.34 2.45 1gnjA1 GLU 492 HG3 0.01 0.04 -0.00 -0.04 2.34 2.34 1gnjA1 VAL 493 H 0.00 0.05 0.10 -0.55 8.24 7.85 1gnjA1 VAL 493 HA 0.00 0.11 0.23 -0.75 4.13 3.72 1gnjA1 VAL 493 HB 0.00 -0.09 0.05 -0.04 2.12 2.04 1gnjA1 VAL 493 HG13 0.01 0.02 -0.27 -0.04 0.97 0.68 1gnjA1 VAL 493 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.91 1gnjA1 ASP 494 H 0.00 0.53 0.26 -0.55 8.40 8.65 1gnjA1 ASP 494 HA 0.03 -0.04 0.67 -0.75 4.63 4.54 1gnjA1 ASP 494 HB2 0.01 0.30 0.27 -0.04 2.71 3.24 1gnjA1 ASP 494 HB3 -0.01 0.13 0.26 -0.04 2.70 3.04 1gnjA1 GLU 495 H 0.03 0.15 0.24 -0.55 8.60 8.47 1gnjA1 GLU 495 HA 0.05 0.18 0.48 -0.75 4.29 4.25 1gnjA1 GLU 495 HB2 0.03 -0.07 0.10 -0.04 2.09 2.10 1gnjA1 GLU 495 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 1gnjA1 GLU 495 HG2 0.02 0.16 0.05 -0.04 2.34 2.53 1gnjA1 GLU 495 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 1gnjA1 THR 496 H 0.05 -0.02 0.02 -0.55 8.28 7.78 1gnjA1 THR 496 HA 0.04 0.05 0.37 -0.75 4.39 4.09 1gnjA1 THR 496 HB 0.07 -0.03 0.06 -0.04 4.32 4.37 1gnjA1 THR 496 HG23 0.03 -0.00 -0.05 -0.04 1.22 1.16 1gnjA1 TYR 497 H 0.18 -0.03 -0.33 -0.55 8.29 7.56 1gnjA1 TYR 497 HA 0.02 -0.10 0.27 -0.75 4.56 4.00 1gnjA1 TYR 497 HB2 0.02 -0.11 0.05 -0.04 3.06 2.98 1gnjA1 TYR 497 HB3 0.02 0.19 -0.04 -0.04 2.98 3.10 1gnjA1 TYR 497 HD2 0.02 -0.05 -0.13 -0.04 7.15 6.96 1gnjA1 TYR 497 HE2 0.04 0.04 -0.10 -0.04 6.85 6.79 1gnjA1 VAL 498 H -0.58 0.08 0.12 -0.55 8.24 7.31 1gnjA1 VAL 498 HA -0.26 0.24 0.95 -0.75 4.13 4.31 1gnjA1 VAL 498 HB -0.22 -0.08 0.15 -0.04 2.12 1.93 1gnjA1 VAL 498 HG13 -0.11 0.03 -0.06 -0.04 0.97 0.78 1gnjA1 VAL 498 HG23 -0.08 -0.01 -0.03 -0.04 0.95 0.79 1gnjA1 PRO 499 HA -0.04 0.18 0.47 -0.51 4.44 4.54 1gnjA1 PRO 499 HB2 0.00 0.18 0.07 -0.04 2.28 2.49 1gnjA1 PRO 499 HB3 0.03 -0.00 -0.00 -0.04 2.02 2.00 1gnjA1 PRO 499 HG2 -0.06 -0.07 0.08 -0.04 2.03 1.95 1gnjA1 PRO 499 HG3 -0.06 -0.01 0.09 -0.04 2.03 2.02 1gnjA1 PRO 499 HD2 -0.14 0.03 0.27 -0.04 3.68 3.80 1gnjA1 PRO 499 HD3 -0.09 0.18 0.13 -0.04 3.65 3.83 1gnjA1 LYS 500 H 0.20 0.50 0.27 -0.55 8.42 8.84 1gnjA1 LYS 500 HA 0.06 -0.03 0.49 -0.75 4.32 4.08 1gnjA1 LYS 500 HB2 0.19 -0.00 -0.06 -0.04 1.87 1.96 1gnjA1 LYS 500 HB3 0.09 -0.04 0.01 -0.04 1.79 1.81 1gnjA1 LYS 500 HG2 0.27 0.12 0.08 -0.04 1.46 1.90 1gnjA1 LYS 500 HG3 0.13 -0.07 0.02 -0.04 1.46 1.49 1gnjA1 LYS 500 HD2 0.08 -0.08 0.05 -0.04 1.69 1.69 1gnjA1 LYS 500 HD3 0.08 0.06 0.03 -0.04 1.68 1.82 1gnjA1 LYS 500 HE2 0.35 0.07 -0.00 -0.04 2.99 3.36 1gnjA1 LYS 500 HE3 0.14 -0.02 0.02 -0.04 2.99 3.09 1gnjA1 GLU 501 H 0.06 0.03 0.19 -0.55 8.60 8.33 1gnjA1 GLU 501 HA 0.19 0.09 0.48 -0.75 4.29 4.29 1gnjA1 GLU 501 HB2 0.05 -0.02 0.18 -0.04 2.09 2.25 1gnjA1 GLU 501 HB3 0.05 0.01 -0.00 -0.04 1.99 2.01 1gnjA1 GLU 501 HG2 0.11 -0.03 0.09 -0.04 2.34 2.47 1gnjA1 GLU 501 HG3 0.08 0.06 0.08 -0.04 2.34 2.51 1gnjA1 PHE 502 H 0.27 0.09 0.16 -0.55 8.34 8.31 1gnjA1 PHE 502 HA -0.39 0.08 0.31 -0.75 4.62 3.87 1gnjA1 PHE 502 HB2 -0.18 0.11 0.11 -0.04 3.15 3.14 1gnjA1 PHE 502 HB3 -0.02 -0.06 0.07 -0.04 3.06 3.01 1gnjA1 PHE 502 HD2 -0.20 0.03 -0.10 -0.04 7.28 6.97 1gnjA1 PHE 502 HE2 -0.04 -0.00 -0.10 -0.04 7.38 7.20 1gnjA1 PHE 502 HZ 0.06 0.02 -0.09 -0.04 7.32 7.28 1gnjA1 ASN 503 H -0.75 0.25 0.06 -0.55 8.53 7.53 1gnjA1 ASN 503 HA -0.37 0.12 0.80 -0.75 4.76 4.55 1gnjA1 ASN 503 HB2 -0.19 0.21 -0.06 -0.04 2.88 2.80 1gnjA1 ASN 503 HB3 -0.29 0.01 0.15 -0.04 2.79 2.61 1gnjA1 ASN 503 HD21 -0.11 -0.03 0.02 -0.04 7.03 6.87 1gnjA1 ASN 503 HD22 -0.11 0.13 0.03 -0.04 7.74 7.75 1gnjA1 ALA 504 H -0.41 0.21 0.04 -0.55 8.40 7.69 1gnjA1 ALA 504 HA -0.25 0.12 0.31 -0.75 4.34 3.76 1gnjA1 ALA 504 HB3 0.05 0.02 0.04 -0.04 1.41 1.47 1gnjA1 GLU 505 H -0.17 0.06 -0.23 -0.55 8.60 7.71 1gnjA1 GLU 505 HA -0.08 0.06 0.34 -0.75 4.29 3.86 1gnjA1 THR 506 H -0.29 0.11 -0.20 -0.55 8.28 7.35 1gnjA1 THR 506 HA -0.34 0.00 0.32 -0.75 4.39 3.62 1gnjA1 THR 506 HB -0.70 0.17 0.07 -0.04 4.32 3.81 1gnjA1 THR 506 HG23 -0.85 0.00 -0.09 -0.04 1.22 0.25 1gnjA1 PHE 507 H -0.15 0.28 -0.53 -0.55 8.34 7.39 1gnjA1 PHE 507 HA -0.13 0.18 0.85 -0.75 4.62 4.76 1gnjA1 PHE 507 HB2 0.13 0.01 0.06 -0.04 3.15 3.32 1gnjA1 PHE 507 HB3 0.22 -0.05 0.14 -0.04 3.06 3.32 1gnjA1 PHE 507 HD2 0.06 0.00 -0.08 -0.04 7.28 7.21 1gnjA1 PHE 507 HE2 0.00 0.03 -0.10 -0.04 7.38 7.27 1gnjA1 PHE 507 HZ 0.09 0.14 -0.43 -0.04 7.32 7.08 1gnjA1 THR 508 H -0.37 0.50 -0.21 -0.55 8.28 7.65 1gnjA1 THR 508 HA 0.04 0.11 0.88 -0.75 4.39 4.66 1gnjA1 THR 508 HB -0.09 0.02 0.13 -0.04 4.32 4.33 1gnjA1 THR 508 HG23 -0.08 -0.04 -0.08 -0.04 1.22 0.99 1gnjA1 PHE 509 H 0.33 0.25 0.16 -0.55 8.34 8.53 1gnjA1 PHE 509 HA 0.18 0.16 1.02 -0.75 4.62 5.22 1gnjA1 PHE 509 HB2 0.58 -0.03 0.01 -0.04 3.15 3.68 1gnjA1 PHE 509 HB3 0.36 -0.01 -0.01 -0.04 3.06 3.36 1gnjA1 PHE 509 HD2 0.30 -0.03 -0.11 -0.04 7.28 7.40 1gnjA1 PHE 509 HE2 0.23 0.07 -0.12 -0.04 7.38 7.52 1gnjA1 PHE 509 HZ 0.13 0.02 -0.06 -0.04 7.32 7.37 1gnjA1 HIS 510 H 0.28 0.16 0.15 -0.55 8.41 8.46 1gnjA1 HIS 510 HA -0.13 0.23 0.86 -0.75 4.63 4.84 1gnjA1 HIS 510 HB2 -0.07 -0.05 0.07 -0.04 3.26 3.18 1gnjA1 HIS 510 HB3 -0.11 -0.09 0.18 -0.04 3.20 3.13 1gnjA1 HIS 510 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 1gnjA1 HIS 510 HE1 -0.02 0.09 -0.12 -0.04 7.75 7.65 1gnjA1 ALA 511 H -0.36 0.13 0.21 -0.55 8.40 7.84 1gnjA1 ALA 511 HA -0.96 0.20 0.47 -0.75 4.34 3.30 1gnjA1 ALA 511 HB3 -0.27 0.00 0.22 -0.04 1.41 1.32 1gnjA1 ASP 512 H -0.08 0.08 -0.50 -0.55 8.40 7.36 1gnjA1 ASP 512 HA -0.04 0.08 0.39 -0.75 4.63 4.30 1gnjA1 ASP 512 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 1gnjA1 ASP 512 HB3 -0.04 0.00 0.08 -0.04 2.70 2.69 1gnjA1 ILE 513 H -0.05 0.19 -0.75 -0.55 8.25 7.08 1gnjA1 ILE 513 HA 0.06 0.14 0.75 -0.75 4.18 4.38 1gnjA1 ILE 513 HB 0.14 0.02 0.06 -0.04 1.89 2.07 1gnjA1 ILE 513 HG12 0.30 0.01 -0.05 -0.04 1.49 1.71 1gnjA1 ILE 513 HG13 0.02 0.27 0.12 -0.04 1.21 1.59 1gnjA1 ILE 513 HG23 0.21 -0.00 -0.06 -0.04 0.93 1.04 1gnjA1 ILE 513 HD13 0.20 0.01 -0.24 -0.04 0.88 0.81 1gnjA1 CYS 514 H -0.03 0.56 0.02 -0.55 8.50 8.51 1gnjA1 CYS 514 HA 0.04 0.13 0.62 -0.75 4.58 4.61 1gnjA1 CYS 514 HB2 -0.01 0.04 0.16 -0.04 2.97 3.12 1gnjA1 CYS 514 HB3 0.03 0.01 0.11 -0.04 2.97 3.07 1gnjA1 THR 515 H -0.01 0.05 -0.11 -0.55 8.28 7.66 1gnjA1 THR 515 HA 0.00 0.14 0.57 -0.75 4.39 4.35 1gnjA1 THR 515 HB -0.01 -0.02 0.05 -0.04 4.32 4.29 1gnjA1 THR 515 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1gnjA1 LEU 516 H 0.01 0.01 -0.41 -0.55 8.37 7.45 1gnjA1 LEU 516 HA 0.01 0.01 0.37 -0.75 4.35 3.99 1gnjA1 LEU 516 HB2 0.04 0.06 0.02 -0.04 1.64 1.71 1gnjA1 LEU 516 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.53 1gnjA1 LEU 516 HG 0.02 0.21 0.14 -0.04 1.64 1.96 1gnjA1 LEU 516 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 1gnjA1 LEU 516 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 1gnjA1 SER 517 H 0.01 0.05 0.15 -0.55 8.46 8.12 1gnjA1 SER 517 HA 0.00 0.27 0.67 -0.75 4.49 4.67 1gnjA1 SER 517 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 1gnjA1 SER 517 HB3 0.01 0.11 0.10 -0.04 3.93 4.11 1gnjA1 GLU 518 H -0.01 0.22 0.15 -0.55 8.60 8.41 1gnjA1 GLU 518 HA -0.04 0.12 0.36 -0.75 4.29 3.98 1gnjA1 GLU 518 HB2 -0.02 -0.08 0.19 -0.04 2.09 2.14 1gnjA1 GLU 518 HB3 -0.05 0.06 0.03 -0.04 1.99 1.98 1gnjA1 GLU 518 HG2 -0.02 0.01 0.15 -0.04 2.34 2.43 1gnjA1 GLU 518 HG3 -0.03 0.05 0.07 -0.04 2.34 2.39 1gnjA1 LYS 519 H -0.00 0.14 -0.05 -0.55 8.42 7.96 1gnjA1 LYS 519 HA 0.02 0.06 0.34 -0.75 4.32 3.99 1gnjA1 GLU 520 H 0.02 0.16 -0.57 -0.55 8.60 7.66 1gnjA1 GLU 520 HA 0.04 0.09 0.56 -0.75 4.29 4.23 1gnjA1 GLU 520 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 1gnjA1 GLU 520 HB3 0.04 0.03 0.02 -0.04 1.99 2.03 1gnjA1 GLU 520 HG2 0.02 -0.10 -0.03 -0.04 2.34 2.19 1gnjA1 GLU 520 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1gnjA1 ARG 521 H 0.03 0.68 0.05 -0.55 8.46 8.66 1gnjA1 ARG 521 HA 0.09 0.03 0.41 -0.75 4.34 4.12 1gnjA1 ARG 521 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 1gnjA1 ARG 521 HB3 0.05 0.00 -0.00 -0.04 1.80 1.81 1gnjA1 ARG 521 HG2 0.04 0.15 -0.11 -0.04 1.67 1.71 1gnjA1 ARG 521 HG3 0.02 0.11 -0.42 -0.04 1.67 1.34 1gnjA1 ARG 521 HD2 0.00 0.28 -0.26 -0.04 3.22 3.20 1gnjA1 ARG 521 HD3 -0.01 -0.19 -0.23 -0.04 3.22 2.74 1gnjA1 GLN 522 H 0.02 0.67 -0.03 -0.55 8.47 8.59 1gnjA1 GLN 522 HA 0.19 0.02 0.32 -0.75 4.36 4.14 1gnjA1 GLN 522 HB2 0.09 0.05 0.07 -0.04 2.15 2.32 1gnjA1 GLN 522 HB3 0.34 -0.01 -0.04 -0.04 2.02 2.28 1gnjA1 GLN 522 HG2 -0.58 -0.03 -0.01 -0.04 2.40 1.74 1gnjA1 GLN 522 HG3 -0.13 0.20 0.02 -0.04 2.39 2.44 1gnjA1 GLN 522 HE21 -0.13 -0.01 -0.05 -0.04 6.97 6.74 1gnjA1 GLN 522 HE22 -0.65 0.00 -0.04 -0.04 7.69 6.96 1gnjA1 ILE 523 H 0.09 0.43 -0.17 -0.55 8.25 8.05 1gnjA1 ILE 523 HA 0.09 -0.01 0.30 -0.75 4.18 3.81 1gnjA1 ILE 523 HB 0.06 0.08 0.12 -0.04 1.89 2.11 1gnjA1 ILE 523 HG12 0.06 -0.06 0.04 -0.04 1.49 1.49 1gnjA1 ILE 523 HG13 0.07 0.23 0.21 -0.04 1.21 1.68 1gnjA1 ILE 523 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.85 1gnjA1 ILE 523 HD13 0.04 -0.04 -0.00 -0.04 0.88 0.84 1gnjA1 LYS 524 H 0.11 0.48 -0.36 -0.55 8.42 8.09 1gnjA1 LYS 524 HA 0.10 0.02 0.48 -0.75 4.32 4.17 1gnjA1 LYS 524 HB2 0.16 0.15 0.20 -0.04 1.87 2.34 1gnjA1 LYS 524 HB3 0.22 -0.04 0.00 -0.04 1.79 1.93 1gnjA1 LYS 524 HG2 0.08 -0.04 0.03 -0.04 1.46 1.50 1gnjA1 LYS 524 HG3 0.08 0.13 0.06 -0.04 1.46 1.69 1gnjA1 LYS 525 H 0.18 0.64 0.02 -0.55 8.42 8.71 1gnjA1 LYS 525 HA 0.19 0.03 0.43 -0.75 4.32 4.22 1gnjA1 LYS 525 HB2 0.25 0.08 0.19 -0.04 1.87 2.35 1gnjA1 LYS 525 HB3 0.21 -0.06 -0.03 -0.04 1.79 1.87 1gnjA1 LYS 525 HG2 0.52 -0.02 -0.01 -0.04 1.46 1.91 1gnjA1 LYS 525 HG3 0.27 0.07 0.02 -0.04 1.46 1.78 1gnjA1 LYS 525 HD2 0.19 -0.05 -0.17 -0.04 1.69 1.62 1gnjA1 LYS 525 HD3 0.31 -0.02 -0.07 -0.04 1.68 1.86 1gnjA1 LYS 525 HE2 0.23 0.03 -0.06 -0.04 2.99 3.14 1gnjA1 LYS 525 HE3 0.14 0.00 -0.06 -0.04 2.99 3.03 1gnjA1 GLN 526 H 0.14 0.89 -0.02 -0.55 8.47 8.93 1gnjA1 GLN 526 HA 0.03 0.00 0.37 -0.75 4.36 4.02 1gnjA1 GLN 526 HB2 0.08 0.06 0.01 -0.04 2.15 2.26 1gnjA1 GLN 526 HB3 0.03 -0.03 -0.02 -0.04 2.02 1.97 1gnjA1 GLN 526 HG2 0.02 -0.05 -0.07 -0.04 2.40 2.25 1gnjA1 GLN 526 HG3 0.19 0.24 -0.05 -0.04 2.39 2.74 1gnjA1 GLN 526 HE21 0.05 -0.01 -0.09 -0.04 6.97 6.88 1gnjA1 GLN 526 HE22 -0.15 -0.01 -0.14 -0.04 7.69 7.35 1gnjA1 THR 527 H 0.08 0.50 -0.35 -0.55 8.28 7.96 1gnjA1 THR 527 HA 0.02 -0.01 0.41 -0.75 4.39 4.06 1gnjA1 THR 527 HB 0.05 0.15 0.19 -0.04 4.32 4.66 1gnjA1 THR 527 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.06 1gnjA1 ALA 528 H 0.08 0.47 -0.17 -0.55 8.40 8.24 1gnjA1 ALA 528 HA -0.01 0.05 0.40 -0.75 4.34 4.03 1gnjA1 ALA 528 HB3 0.20 0.04 0.10 -0.04 1.41 1.70 1gnjA1 LEU 529 H 0.03 0.41 -0.32 -0.55 8.37 7.94 1gnjA1 LEU 529 HA 0.03 0.01 0.34 -0.75 4.35 3.97 1gnjA1 LEU 529 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 1gnjA1 LEU 529 HB3 0.00 0.16 0.13 -0.04 1.64 1.89 1gnjA1 LEU 529 HG -0.01 0.01 -0.19 -0.04 1.64 1.41 1gnjA1 LEU 529 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1gnjA1 LEU 529 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1gnjA1 VAL 530 H 0.03 0.50 -0.14 -0.55 8.24 8.08 1gnjA1 VAL 530 HA 0.02 0.04 0.31 -0.75 4.13 3.75 1gnjA1 VAL 530 HB 0.02 0.07 0.13 -0.04 2.12 2.30 1gnjA1 VAL 530 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.84 1gnjA1 VAL 530 HG23 0.01 0.06 0.02 -0.04 0.95 1.00 1gnjA1 GLU 531 H 0.04 0.44 -0.24 -0.55 8.60 8.30 1gnjA1 GLU 531 HA 0.08 0.01 0.35 -0.75 4.29 3.98 1gnjA1 GLU 531 HB2 -0.07 0.16 0.11 -0.04 2.09 2.25 1gnjA1 GLU 531 HB3 -0.12 -0.05 -0.04 -0.04 1.99 1.74 1gnjA1 GLU 531 HG2 -0.05 0.10 0.08 -0.04 2.34 2.43 1gnjA1 GLU 531 HG3 -0.18 -0.04 0.01 -0.04 2.34 2.10 1gnjA1 LEU 532 H 0.21 0.47 -0.33 -0.55 8.37 8.18 1gnjA1 LEU 532 HA 0.35 -0.00 0.40 -0.75 4.35 4.35 1gnjA1 LEU 532 HB2 0.22 -0.01 0.05 -0.04 1.64 1.85 1gnjA1 LEU 532 HB3 0.11 0.20 0.18 -0.04 1.64 2.09 1gnjA1 LEU 532 HG 0.03 0.03 -0.25 -0.04 1.64 1.41 1gnjA1 LEU 532 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 1gnjA1 LEU 532 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 1gnjA1 VAL 533 H 0.09 0.51 -0.11 -0.55 8.24 8.18 1gnjA1 VAL 533 HA 0.05 0.08 0.29 -0.75 4.13 3.79 1gnjA1 VAL 533 HB 0.03 0.11 0.10 -0.04 2.12 2.32 1gnjA1 VAL 533 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.79 1gnjA1 VAL 533 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 1gnjA1 LYS 534 H 0.12 0.53 -0.15 -0.55 8.42 8.36 1gnjA1 LYS 534 HA 0.13 0.06 0.36 -0.75 4.32 4.12 1gnjA1 LYS 534 HB2 0.14 0.02 0.09 -0.04 1.87 2.08 1gnjA1 LYS 534 HB3 0.22 -0.10 0.07 -0.04 1.79 1.93 1gnjA1 LYS 534 HG2 -0.02 0.05 0.06 -0.04 1.46 1.51 1gnjA1 LYS 534 HG3 0.03 0.05 0.00 -0.04 1.46 1.49 1gnjA1 LYS 534 HD2 0.05 -0.13 -0.08 -0.04 1.69 1.49 1gnjA1 LYS 534 HD3 0.08 -0.05 0.02 -0.04 1.68 1.69 1gnjA1 LYS 534 HE2 -0.01 0.44 0.08 -0.04 2.99 3.46 1gnjA1 LYS 534 HE3 0.00 -0.12 -0.04 -0.04 2.99 2.79 1gnjA1 HIS 535 H 0.27 0.27 -0.65 -0.55 8.41 7.75 1gnjA1 HIS 535 HA 0.15 0.13 0.82 -0.75 4.63 4.97 1gnjA1 HIS 535 HB2 0.26 -0.05 -0.01 -0.04 3.26 3.42 1gnjA1 HIS 535 HB3 0.19 0.09 0.12 -0.04 3.20 3.56 1gnjA1 HIS 535 HD2 -0.00 -0.02 -0.09 -0.04 6.97 6.82 1gnjA1 HIS 535 HE1 0.13 -0.16 0.08 -0.04 7.75 7.76 1gnjA1 LYS 536 H 0.09 0.43 -0.08 -0.55 8.42 8.30 1gnjA1 LYS 536 HA -0.12 0.14 0.82 -0.75 4.32 4.41 1gnjA1 LYS 536 HB2 -0.03 0.04 0.16 -0.04 1.87 2.00 1gnjA1 LYS 536 HB3 -0.07 -0.13 0.17 -0.04 1.79 1.72 1gnjA1 LYS 536 HG2 -0.25 -0.05 -0.30 -0.04 1.46 0.82 1gnjA1 LYS 536 HG3 -0.11 -0.03 -0.03 -0.04 1.46 1.24 1gnjA1 LYS 536 HD2 -0.16 -0.06 0.11 -0.04 1.69 1.54 1gnjA1 LYS 536 HD3 -0.39 0.33 0.20 -0.04 1.68 1.79 1gnjA1 LYS 536 HE2 -0.45 -0.10 -0.04 -0.04 2.99 2.36 1gnjA1 LYS 536 HE3 -0.15 0.16 -0.01 -0.04 2.99 2.95 1gnjA1 PRO 537 HA 0.03 0.09 0.49 -0.51 4.44 4.55 1gnjA1 PRO 537 HB2 0.10 -0.00 0.00 -0.04 2.28 2.34 1gnjA1 PRO 537 HB3 0.14 0.09 0.05 -0.04 2.02 2.26 1gnjA1 PRO 537 HG2 0.07 -0.05 -0.01 -0.04 2.03 2.00 1gnjA1 PRO 537 HG3 0.23 0.07 -0.05 -0.04 2.03 2.23 1gnjA1 PRO 537 HD2 0.00 0.14 -0.09 -0.04 3.68 3.69 1gnjA1 PRO 537 HD3 0.14 0.18 -0.46 -0.04 3.65 3.47 1gnjA1 LYS 538 H -0.00 0.10 -0.36 -0.55 8.42 7.61 1gnjA1 LYS 538 HA 0.00 0.17 0.66 -0.75 4.32 4.40 1gnjA1 LYS 538 HB2 -0.02 0.00 -0.02 -0.04 1.87 1.79 1gnjA1 LYS 538 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.79 1gnjA1 LYS 538 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.38 1gnjA1 LYS 538 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.40 1gnjA1 LYS 538 HD2 0.02 0.06 -0.14 -0.04 1.69 1.58 1gnjA1 LYS 538 HD3 0.03 0.10 -0.08 -0.04 1.68 1.69 1gnjA1 LYS 538 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1gnjA1 LYS 538 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 1gnjA1 ALA 539 H -0.01 0.40 -0.29 -0.55 8.40 7.95 1gnjA1 ALA 539 HA -0.02 -0.05 0.46 -0.75 4.34 3.98 1gnjA1 ALA 539 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1gnjA1 THR 540 H -0.02 0.02 0.23 -0.55 8.28 7.96 1gnjA1 THR 540 HA -0.02 0.24 0.46 -0.75 4.39 4.33 1gnjA1 THR 540 HB -0.01 -0.39 0.18 -0.04 4.32 4.05 1gnjA1 THR 540 HG23 -0.01 -0.02 0.17 -0.04 1.22 1.32 1gnjA1 LYS 541 H -0.02 0.21 0.18 -0.55 8.42 8.24 1gnjA1 LYS 541 HA -0.02 0.18 0.46 -0.75 4.32 4.18 1gnjA1 GLU 542 H -0.01 -0.02 -0.26 -0.55 8.60 7.76 1gnjA1 GLU 542 HA -0.01 0.16 0.52 -0.75 4.29 4.21 1gnjA1 GLU 542 HB2 -0.01 -0.09 0.14 -0.04 2.09 2.09 1gnjA1 GLU 542 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 1gnjA1 GLU 542 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.27 1gnjA1 GLU 542 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 1gnjA1 GLN 543 H -0.02 0.05 -0.00 -0.55 8.47 7.95 1gnjA1 GLN 543 HA -0.02 0.08 0.37 -0.75 4.36 4.03 1gnjA1 GLN 543 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 1gnjA1 GLN 543 HB3 -0.03 0.17 0.05 -0.04 2.02 2.18 1gnjA1 GLN 543 HG2 -0.02 0.11 0.12 -0.04 2.40 2.57 1gnjA1 GLN 543 HG3 -0.02 -0.17 0.17 -0.04 2.39 2.33 1gnjA1 GLN 543 HE21 -0.03 0.04 0.04 -0.04 6.97 6.98 1gnjA1 GLN 543 HE22 -0.02 0.10 0.10 -0.04 7.69 7.83 1gnjA1 LEU 544 H -0.02 0.42 -0.47 -0.55 8.37 7.76 1gnjA1 LEU 544 HA -0.02 0.05 0.31 -0.75 4.35 3.94 1gnjA1 LEU 544 HB2 -0.02 0.41 0.04 -0.04 1.64 2.03 1gnjA1 LEU 544 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1gnjA1 LEU 544 HG -0.02 -0.08 -0.08 -0.04 1.64 1.42 1gnjA1 LEU 544 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 1gnjA1 LEU 544 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.77 1gnjA1 LYS 545 H -0.01 0.42 -0.25 -0.55 8.42 8.02 1gnjA1 LYS 545 HA -0.00 -0.02 0.33 -0.75 4.32 3.87 1gnjA1 LYS 545 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 1gnjA1 LYS 545 HB3 -0.00 0.05 0.13 -0.04 1.79 1.93 1gnjA1 LYS 545 HG2 0.01 -0.06 -0.11 -0.04 1.46 1.26 1gnjA1 LYS 545 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 1gnjA1 LYS 545 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 1gnjA1 LYS 545 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 1gnjA1 LYS 545 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1gnjA1 LYS 545 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1gnjA1 ALA 546 H -0.01 0.59 -0.44 -0.55 8.40 8.00 1gnjA1 ALA 546 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 1gnjA1 ALA 546 HB3 -0.01 0.07 0.09 -0.04 1.41 1.52 1gnjA1 VAL 547 H -0.01 0.57 -0.01 -0.55 8.24 8.23 1gnjA1 VAL 547 HA -0.00 -0.03 0.41 -0.75 4.13 3.76 1gnjA1 VAL 547 HB -0.03 0.13 0.16 -0.04 2.12 2.35 1gnjA1 VAL 547 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.70 1gnjA1 VAL 547 HG23 -0.04 0.04 0.01 -0.04 0.95 0.92 1gnjA1 MET 548 H 0.00 0.70 -0.06 -0.55 8.47 8.57 1gnjA1 MET 548 HA 0.06 -0.02 0.27 -0.75 4.52 4.08 1gnjA1 MET 548 HB2 0.02 0.10 0.08 -0.04 2.15 2.32 1gnjA1 MET 548 HB3 0.05 -0.07 -0.03 -0.04 2.03 1.94 1gnjA1 MET 548 HG2 -0.02 -0.04 -0.02 -0.04 2.63 2.51 1gnjA1 MET 548 HG3 -0.01 0.18 -0.09 -0.04 2.56 2.60 1gnjA1 MET 548 HE3 -0.02 -0.01 -0.11 -0.04 2.10 1.92 1gnjA1 ASP 549 H 0.04 0.60 -0.43 -0.55 8.40 8.05 1gnjA1 ASP 549 HA 0.06 -0.03 0.51 -0.75 4.63 4.42 1gnjA1 ASP 549 HB2 0.02 0.24 0.23 -0.04 2.71 3.15 1gnjA1 ASP 549 HB3 0.02 -0.11 0.03 -0.04 2.70 2.60 1gnjA1 ASP 550 H 0.04 0.63 0.08 -0.55 8.40 8.60 1gnjA1 ASP 550 HA 0.03 -0.05 0.43 -0.75 4.63 4.29 1gnjA1 ASP 550 HB2 0.03 0.17 0.21 -0.04 2.71 3.08 1gnjA1 ASP 550 HB3 0.02 -0.08 0.00 -0.04 2.70 2.60 1gnjA1 PHE 551 H 0.18 0.63 -0.34 -0.55 8.34 8.26 1gnjA1 PHE 551 HA -0.01 -0.03 0.36 -0.75 4.62 4.18 1gnjA1 PHE 551 HB2 -0.05 0.04 -0.04 -0.04 3.15 3.06 1gnjA1 PHE 551 HB3 -0.01 0.19 0.02 -0.04 3.06 3.23 1gnjA1 PHE 551 HD2 -0.13 0.02 -0.10 -0.04 7.28 7.02 1gnjA1 PHE 551 HE2 -0.59 -0.01 -0.07 -0.04 7.38 6.67 1gnjA1 PHE 551 HZ -0.62 -0.01 -0.08 -0.04 7.32 6.58 1gnjA1 ALA 552 H 0.11 0.38 -0.35 -0.55 8.40 8.00 1gnjA1 ALA 552 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 1gnjA1 ALA 552 HB3 0.04 0.04 0.16 -0.04 1.41 1.62 1gnjA1 ALA 553 H 0.01 0.40 -0.08 -0.55 8.40 8.18 1gnjA1 ALA 553 HA -0.04 -0.02 0.39 -0.75 4.34 3.91 1gnjA1 ALA 553 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1gnjA1 PHE 554 H 0.06 0.56 -0.08 -0.55 8.34 8.32 1gnjA1 PHE 554 HA -0.21 -0.05 0.18 -0.75 4.62 3.79 1gnjA1 PHE 554 HB2 -0.15 0.08 0.05 -0.04 3.15 3.09 1gnjA1 PHE 554 HB3 -0.42 0.11 0.08 -0.04 3.06 2.79 1gnjA1 PHE 554 HD2 -0.42 0.01 -0.15 -0.04 7.28 6.68 1gnjA1 PHE 554 HE2 -0.06 -0.11 -0.24 -0.04 7.38 6.93 1gnjA1 PHE 554 HZ 0.05 0.08 0.02 -0.04 7.32 7.43 1gnjA1 VAL 555 H -0.31 0.56 -0.31 -0.55 8.24 7.63 1gnjA1 VAL 555 HA -0.48 -0.05 0.28 -0.75 4.13 3.13 1gnjA1 VAL 555 HB -0.19 0.10 0.16 -0.04 2.12 2.16 1gnjA1 VAL 555 HG13 -0.06 -0.04 -0.11 -0.04 0.97 0.72 1gnjA1 VAL 555 HG23 -0.53 0.11 0.04 -0.04 0.95 0.53 1gnjA1 GLU 556 H -0.16 0.44 0.03 -0.55 8.60 8.36 1gnjA1 GLU 556 HA -0.10 -0.10 0.49 -0.75 4.29 3.83 1gnjA1 GLU 556 HB2 -0.09 0.17 0.25 -0.04 2.09 2.39 1gnjA1 GLU 556 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.85 1gnjA1 GLU 556 HG2 -0.05 -0.07 0.08 -0.04 2.34 2.26 1gnjA1 GLU 556 HG3 -0.06 0.07 0.09 -0.04 2.34 2.40 1gnjA1 LYS 557 H -0.16 0.67 -0.07 -0.55 8.42 8.30 1gnjA1 LYS 557 HA -0.11 -0.01 0.23 -0.75 4.32 3.68 1gnjA1 LYS 557 HB2 -0.09 -0.05 -0.02 -0.04 1.87 1.67 1gnjA1 LYS 557 HB3 -0.17 0.07 -0.17 -0.04 1.79 1.48 1gnjA1 CYS 558 H -0.32 0.16 -1.37 -0.55 8.50 6.42 1gnjA1 CYS 558 HA -0.27 0.07 0.87 -0.75 4.58 4.50 1gnjA1 CYS 558 HB2 -1.33 0.39 -0.02 -0.04 2.97 1.97 1gnjA1 CYS 558 HB3 -1.99 -0.21 -0.11 -0.04 2.97 0.62 1gnjA1 CYS 559 H -0.12 0.47 0.37 -0.55 8.50 8.66 1gnjA1 CYS 559 HA 0.17 0.01 0.76 -0.75 4.58 4.77 1gnjA1 CYS 559 HB2 -0.00 0.00 0.21 -0.04 2.97 3.13 1gnjA1 CYS 559 HB3 0.04 -0.01 0.05 -0.04 2.97 3.01 1gnjA1 LYS 560 H -0.04 0.37 0.21 -0.55 8.42 8.41 1gnjA1 LYS 560 HA -0.01 0.09 0.47 -0.75 4.32 4.12 1gnjA1 LYS 560 HB2 -0.02 -0.04 0.13 -0.04 1.87 1.89 1gnjA1 LYS 560 HB3 -0.04 0.07 0.07 -0.04 1.79 1.84 1gnjA1 LYS 560 HG2 -0.02 -0.00 0.16 -0.04 1.46 1.56 1gnjA1 LYS 560 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1gnjA1 LYS 560 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1gnjA1 LYS 560 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1gnjA1 LYS 560 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 1gnjA1 LYS 560 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1gnjA1 ALA 561 H -0.00 0.24 -1.42 -0.55 8.40 6.67 1gnjA1 ALA 561 HA -0.02 0.16 0.78 -0.75 4.34 4.50 1gnjA1 ALA 561 HB3 -0.04 0.08 -0.18 -0.04 1.41 1.23 1gnjA1 ASP 562 H -0.01 0.16 0.12 -0.55 8.40 8.12 1gnjA1 ASP 562 HA 0.00 0.06 0.30 -0.75 4.63 4.24 1gnjA1 ASP 563 H 0.02 0.02 -1.07 -0.55 8.40 6.82 1gnjA1 ASP 563 HA 0.03 0.01 0.48 -0.75 4.63 4.40 1gnjA1 ASP 563 HB2 0.02 0.20 0.10 -0.04 2.71 2.99 1gnjA1 ASP 563 HB3 0.02 -0.09 -0.07 -0.04 2.70 2.52 1gnjA1 LYS 564 H 0.05 0.12 0.13 -0.55 8.42 8.16 1gnjA1 LYS 564 HA 0.25 0.32 0.57 -0.75 4.32 4.71 1gnjA1 GLU 565 H -0.03 0.06 0.17 -0.55 8.60 8.26 1gnjA1 GLU 565 HA 0.06 0.01 0.43 -0.75 4.29 4.03 1gnjA1 GLU 565 HB2 0.05 0.04 -0.17 -0.04 2.09 1.97 1gnjA1 GLU 565 HB3 0.06 0.08 -0.00 -0.04 1.99 2.09 1gnjA1 GLU 565 HG2 0.00 -0.07 0.03 -0.04 2.34 2.25 1gnjA1 GLU 565 HG3 0.03 0.09 -0.01 -0.04 2.34 2.40 1gnjA1 THR 566 H 0.07 0.38 0.44 -0.55 8.28 8.63 1gnjA1 THR 566 HA 0.07 0.03 0.45 -0.75 4.39 4.19 1gnjA1 THR 566 HB 0.05 0.11 0.20 -0.04 4.32 4.65 1gnjA1 THR 566 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 1gnjA1 CYS 567 H 0.08 0.54 -0.02 -0.55 8.50 8.55 1gnjA1 CYS 567 HA -0.01 -0.02 0.42 -0.75 4.58 4.22 1gnjA1 CYS 567 HB2 -0.02 0.16 0.25 -0.04 2.97 3.32 1gnjA1 CYS 567 HB3 -0.01 -0.06 0.14 -0.04 2.97 3.01 1gnjA1 PHE 568 H 0.40 0.04 -0.51 -0.55 8.34 7.72 1gnjA1 PHE 568 HA 0.01 0.06 0.37 -0.75 4.62 4.31 1gnjA1 PHE 568 HB2 0.01 -0.10 0.06 -0.04 3.15 3.08 1gnjA1 PHE 568 HB3 0.09 0.49 0.24 -0.04 3.06 3.85 1gnjA1 PHE 568 HD2 0.04 -0.00 -0.17 -0.04 7.28 7.11 1gnjA1 PHE 568 HE2 -0.09 0.18 -0.22 -0.04 7.38 7.21 1gnjA1 PHE 568 HZ -0.13 0.03 -0.15 -0.04 7.32 7.02 1gnjA1 ALA 569 H 0.15 0.50 -0.50 -0.55 8.40 8.01 1gnjA1 ALA 569 HA 0.13 0.16 0.90 -0.75 4.34 4.77 1gnjA1 ALA 569 HB3 0.09 -0.01 0.08 -0.04 1.41 1.53 1gnjA1 GLU 570 H 0.09 0.60 0.20 -0.55 8.60 8.95 1gnjA1 GLU 570 HA 0.07 0.10 0.57 -0.75 4.29 4.27 1gnjA1 GLU 571 H 0.09 0.39 0.20 -0.55 8.60 8.73 1gnjA1 GLU 571 HA 0.11 0.01 0.40 -0.75 4.29 4.06 1gnjA1 GLU 571 HB2 0.19 0.20 0.11 -0.04 2.09 2.54 1gnjA1 GLU 571 HB3 0.32 -0.04 -0.01 -0.04 1.99 2.22 1gnjA1 GLU 571 HG2 0.00 -0.04 0.18 -0.04 2.34 2.44 1gnjA1 GLU 571 HG3 -0.07 0.07 0.02 -0.04 2.34 2.31 1gnjA1 GLY 572 H 0.35 0.19 -0.50 -0.55 8.43 7.92 1gnjA1 GLY 572 HA2 -0.17 -0.00 0.29 -0.51 4.01 3.62 1gnjA1 GLY 572 HA3 0.27 0.26 0.20 -0.51 4.01 4.23 1gnjA1 LYS 573 H 0.10 0.36 -0.48 -0.55 8.42 7.85 1gnjA1 LYS 573 HA 0.07 0.02 0.44 -0.75 4.32 4.09 1gnjA1 LYS 573 HB2 0.05 0.13 0.16 -0.04 1.87 2.18 1gnjA1 LYS 573 HB3 0.05 -0.08 0.04 -0.04 1.79 1.75 1gnjA1 LYS 574 H 0.05 0.39 -0.16 -0.55 8.42 8.15 1gnjA1 LYS 574 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 1gnjA1 LYS 574 HB2 0.05 0.14 0.26 -0.04 1.87 2.28 1gnjA1 LYS 574 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.69 1gnjA1 LYS 574 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1gnjA1 LYS 574 HG3 0.03 0.03 0.02 -0.04 1.46 1.49 1gnjA1 LYS 574 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1gnjA1 LYS 574 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1gnjA1 LYS 574 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1gnjA1 LYS 574 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1gnjA1 LEU 575 H -0.06 0.64 -0.09 -0.55 8.37 8.32 1gnjA1 LEU 575 HA -0.07 -0.04 0.37 -0.75 4.35 3.86 1gnjA1 LEU 575 HB2 -0.37 0.01 0.03 -0.04 1.64 1.27 1gnjA1 LEU 575 HB3 -0.25 0.13 0.11 -0.04 1.64 1.59 1gnjA1 LEU 575 HG -0.11 -0.01 -0.18 -0.04 1.64 1.30 1gnjA1 LEU 575 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1gnjA1 LEU 575 HD23 -0.38 0.00 -0.10 -0.04 0.89 0.37 1gnjA1 VAL 576 H -0.03 0.54 -0.06 -0.55 8.24 8.13 1gnjA1 VAL 576 HA -0.07 -0.00 0.34 -0.75 4.13 3.64 1gnjA1 VAL 576 HB 0.04 0.10 0.13 -0.04 2.12 2.35 1gnjA1 VAL 576 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.75 1gnjA1 VAL 576 HG23 0.15 0.02 0.08 -0.04 0.95 1.15 1gnjA1 ALA 577 H -0.03 0.46 -0.33 -0.55 8.40 7.95 1gnjA1 ALA 577 HA -0.07 0.01 0.40 -0.75 4.34 3.92 1gnjA1 ALA 577 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1gnjA1 ALA 578 H -0.04 0.71 0.05 -0.55 8.40 8.57 1gnjA1 ALA 578 HA -0.04 -0.03 0.40 -0.75 4.34 3.92 1gnjA1 ALA 578 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.45 1gnjA1 SER 579 H -0.06 0.64 0.03 -0.55 8.46 8.52 1gnjA1 SER 579 HA -0.06 -0.07 0.30 -0.75 4.49 3.90 1gnjA1 SER 579 HB2 -0.11 0.09 0.06 -0.04 3.95 3.95 1gnjA1 SER 579 HB3 -0.11 -0.01 -0.08 -0.04 3.93 3.70 1gnjA1 GLN 580 H -0.13 0.70 -0.18 -0.55 8.47 8.32 1gnjA1 GLN 580 HA -0.14 -0.01 0.28 -0.75 4.36 3.74 1gnjA1 GLN 580 HB2 -0.15 0.15 0.21 -0.04 2.15 2.31 1gnjA1 GLN 580 HB3 -0.16 -0.07 -0.03 -0.04 2.02 1.73 1gnjA1 ALA 581 H -0.07 0.52 -0.35 -0.55 8.40 7.95 1gnjA1 ALA 581 HA -0.05 -0.00 0.47 -0.75 4.34 4.00 1gnjA1 ALA 581 HB3 -0.04 0.00 0.14 -0.04 1.41 1.47 1gnjA1 ALA 582 H -0.05 0.52 0.06 -0.55 8.40 8.38 1gnjA1 ALA 582 HA -0.03 -0.02 0.43 -0.75 4.34 3.96 1gnjA1 ALA 582 HB3 -0.03 -0.03 0.09 -0.04 1.41 1.40 1gnjA1 LEU 583 H -0.06 0.37 -0.94 -0.55 8.37 7.20 1gnjA1 LEU 583 HA -0.05 0.05 0.84 -0.75 4.35 4.44 1gnjA1 LEU 583 HB2 -0.08 0.16 -0.03 -0.04 1.64 1.66 1gnjA1 LEU 583 HB3 -0.07 -0.08 0.14 -0.04 1.64 1.59 1gnjA1 LEU 583 HG -0.06 0.07 -0.35 -0.04 1.64 1.26 1gnjA1 LEU 583 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1gnjA1 LEU 583 HD23 -0.04 0.06 -0.09 -0.04 0.89 0.78 1gnjA1 GLY 584 H -0.05 0.33 -0.06 -0.55 8.43 8.11 1gnjA1 GLY 584 HA2 -0.04 0.02 0.25 -0.51 4.01 3.73 1gnjA1 GLY 584 HA3 -0.04 -0.00 0.18 -0.51 4.01 3.63