============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. PHE 2 1.000 26.167 44.552 73.022 -99.200 -91.000 PHE 30 1.000 37.329 51.715 80.154 -99.200 -91.000 TRP 36 1.040 27.941 46.963 79.959 -99.200 -91.000 TRP6 36 1.020 26.533 45.668 81.324 -99.200 -91.000 PHE 37 1.000 31.533 43.137 71.567 -99.200 -91.000 TYR 46 0.840 57.725 39.224 79.772 -99.200 -91.000 PHE 56 1.000 64.854 53.477 71.187 -99.200 -91.000 TRP 61 1.040 57.538 54.205 61.170 -99.200 -91.000 TRP6 61 1.020 55.282 53.781 61.732 -99.200 -91.000 PHE 62 1.000 52.492 57.534 64.931 -99.200 -91.000 PHE 63 1.000 60.119 62.734 67.955 -99.200 -91.000 TRP 68 1.040 61.453 63.643 58.400 -99.200 -91.000 TRP6 68 1.020 63.085 64.940 57.316 -99.200 -91.000 PHE 69 1.000 52.851 63.394 58.021 -99.200 -91.000 TRP 70 1.040 54.521 68.642 63.929 -99.200 -91.000 TRP6 70 1.020 53.137 70.340 64.777 -99.200 -91.000 TYR 71 0.840 60.325 70.792 55.372 -99.200 -91.000 TRP 75 1.040 54.995 75.459 65.606 -99.200 -91.000 TRP6 75 1.020 55.238 77.691 66.318 -99.200 -91.000 PHE 80 1.000 50.868 68.069 62.185 -99.200 -91.000 PHE 85 1.000 43.038 61.900 56.912 -99.200 -91.000 PHE 86 1.000 44.472 66.627 51.947 -99.200 -91.000 PHE 87 1.000 50.950 67.991 56.694 -99.200 -91.000 TYR 96 0.840 66.730 61.139 40.807 -99.200 -91.000 PHE 100 1.000 76.070 55.436 49.325 -99.200 -91.000 TRP 110 1.040 60.346 55.764 52.588 -99.200 -91.000 TRP6 110 1.020 61.561 53.823 52.083 -99.200 -91.000 PHE 115 1.000 67.879 51.024 62.025 -99.200 -91.000 PHE 116 1.000 64.674 55.216 63.992 -99.200 -91.000 PHE 118 1.000 64.156 45.113 58.470 -99.200 -91.000 TRP 122 1.040 61.730 41.844 60.586 -99.200 -91.000 TRP6 122 1.020 61.185 39.563 60.398 -99.200 -91.000 TRP 124 1.040 54.359 42.839 68.527 -99.200 -91.000 TRP6 124 1.020 54.222 44.077 70.523 -99.200 -91.000 TRP 125 1.040 59.606 36.605 64.422 -99.200 -91.000 TRP6 125 1.020 58.149 35.058 63.507 -99.200 -91.000 TYR 129 0.840 59.511 30.715 68.519 -99.200 -91.000 HIS 140 0.900 49.537 26.427 65.944 -99.200 -91.000 TRP 143 1.040 51.087 28.751 60.779 -99.200 -91.000 TRP6 143 1.020 51.141 26.495 61.460 -99.200 -91.000 PHE 145 1.000 53.602 40.071 63.314 -99.200 -91.000 TRP 150 1.040 54.773 36.726 51.354 -99.200 -91.000 TRP6 150 1.020 56.830 36.452 50.233 -99.200 -91.000 TRP 152 1.040 56.259 45.880 57.112 -99.200 -91.000 TRP6 152 1.020 58.227 45.025 58.089 -99.200 -91.000 PHE 157 1.000 65.396 44.684 53.070 -99.200 -91.000 TRP 166 1.040 66.394 52.114 49.302 -99.200 -91.000 TRP6 166 1.020 65.651 50.022 50.129 -99.200 -91.000 TYR 172 0.840 57.261 54.929 55.948 -99.200 -91.000 PHE 175 1.000 43.233 61.810 51.625 -99.200 -91.000 HIS 177 0.900 47.542 53.664 52.918 -99.200 -91.000 TRP 180 1.040 53.376 53.029 46.164 -99.200 -91.000 TRP6 180 1.020 53.121 50.698 46.344 -99.200 -91.000 PHE 184 1.000 52.307 47.348 42.546 -99.200 -91.000 HIS 188 0.900 53.151 47.152 38.331 -99.200 -91.000 PHE 192 1.000 39.763 44.351 40.085 -99.200 -91.000 TYR 193 0.840 42.460 42.016 32.983 -99.200 -91.000 PHE 196 1.000 50.228 33.995 42.645 -99.200 -91.000 PHE 203 1.000 42.974 32.108 49.414 -99.200 -91.000 TYR 205 0.840 35.496 39.930 48.291 -99.200 -91.000 PHE 211 1.000 36.705 35.600 64.050 -99.200 -91.000 HIS 214 0.900 34.785 29.621 65.065 -99.200 -91.000 PHE 224 1.000 22.987 23.632 73.416 -99.200 -91.000 PHE 246 1.000 23.289 25.886 60.475 -99.200 -91.000 TRP 247 1.040 28.265 25.142 59.984 -99.200 -91.000 TRP6 247 1.020 27.515 26.989 58.745 -99.200 -91.000 TRP 249 1.040 21.697 17.268 59.778 -99.200 -91.000 TRP6 249 1.020 20.170 17.487 61.557 -99.200 -91.000 PHE 253 1.000 32.335 21.328 53.478 -99.200 -91.000 HIS 261 0.900 39.044 27.246 66.634 -99.200 -91.000 TRP 263 1.040 38.379 23.710 57.448 -99.200 -91.000 TRP6 263 1.020 38.582 23.612 55.101 -99.200 -91.000 TRP 266 1.040 47.278 27.322 56.175 -99.200 -91.000 TRP6 266 1.020 47.804 25.499 57.529 -99.200 -91.000 TRP 289 1.040 49.961 41.320 36.828 -99.200 -91.000 TRP6 289 1.020 50.832 39.144 37.062 -99.200 -91.000 TYR 290 0.840 44.227 43.046 27.914 -99.200 -91.000 TRP 292 1.040 51.362 36.148 33.146 -99.200 -91.000 TRP6 292 1.020 49.726 34.878 34.272 -99.200 -91.000 HIS 296 0.900 48.560 32.514 30.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pstM1 ILE 6 HA -0.21 -0.07 0.16 -0.75 4.18 3.31 1pstM1 ILE 6 HB -0.03 0.07 0.13 -0.04 1.89 2.02 1pstM1 ILE 6 HG12 -0.07 -0.01 0.06 -0.04 1.49 1.42 1pstM1 ILE 6 HG13 -0.08 -0.01 0.05 -0.04 1.21 1.13 1pstM1 ILE 6 HG23 0.04 -0.02 0.07 -0.04 0.93 0.98 1pstM1 ILE 6 HD13 -0.03 -0.01 0.04 -0.04 0.88 0.84 1pstM1 PHE 7 H 0.12 0.15 0.18 -0.55 8.34 8.24 1pstM1 PHE 7 HA 0.15 0.29 0.88 -0.75 4.62 5.19 1pstM1 PHE 7 HB2 0.01 -0.12 0.07 -0.04 3.15 3.08 1pstM1 PHE 7 HB3 0.09 0.07 0.15 -0.04 3.06 3.33 1pstM1 PHE 7 HD2 0.18 0.07 -0.08 -0.04 7.28 7.40 1pstM1 PHE 7 HE2 0.11 -0.07 -0.06 -0.04 7.38 7.32 1pstM1 PHE 7 HZ 0.04 -0.06 -0.04 -0.04 7.32 7.22 1pstM1 SER 8 H 0.47 0.54 0.22 -0.55 8.46 9.13 1pstM1 SER 8 HA 0.18 0.00 0.63 -0.75 4.49 4.55 1pstM1 SER 8 HB2 0.47 -0.03 0.04 -0.04 3.95 4.39 1pstM1 SER 8 HB3 0.19 0.06 0.06 -0.04 3.93 4.20 1pstM1 GLN 9 H 0.18 0.05 0.20 -0.55 8.47 8.35 1pstM1 GLN 9 HA 0.17 0.23 0.94 -0.75 4.36 4.95 1pstM1 GLN 9 HB2 0.10 -0.05 0.16 -0.04 2.15 2.32 1pstM1 GLN 9 HB3 0.09 -0.03 -0.07 -0.04 2.02 1.98 1pstM1 GLN 9 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 1pstM1 GLN 9 HG3 0.08 0.10 -0.10 -0.04 2.39 2.43 1pstM1 GLN 9 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1pstM1 GLN 9 HE22 0.02 0.00 0.01 -0.04 7.69 7.67 1pstM1 VAL 10 H 0.17 0.12 0.20 -0.55 8.24 8.17 1pstM1 VAL 10 HA 0.17 0.14 0.72 -0.75 4.13 4.41 1pstM1 VAL 10 HB 0.06 -0.04 0.05 -0.04 2.12 2.15 1pstM1 VAL 10 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 1pstM1 VAL 10 HG23 0.07 -0.00 -0.12 -0.04 0.95 0.86 1pstM1 GLN 11 H -0.06 0.16 0.08 -0.55 8.47 8.12 1pstM1 GLN 11 HA -0.12 0.24 0.88 -0.75 4.36 4.60 1pstM1 GLN 11 HB2 -0.33 -0.06 0.01 -0.04 2.15 1.73 1pstM1 GLN 11 HB3 -0.27 0.01 -0.06 -0.04 2.02 1.66 1pstM1 GLN 11 HG2 -0.50 0.19 -0.14 -0.04 2.40 1.91 1pstM1 GLN 11 HG3 -1.43 -0.02 -0.27 -0.04 2.39 0.63 1pstM1 GLN 11 HE21 -0.82 -0.25 -0.48 -0.04 6.97 5.39 1pstM1 GLN 11 HE22 -2.03 0.03 -0.28 -0.04 7.69 5.36 1pstM1 VAL 12 H -0.07 0.32 0.14 -0.55 8.24 8.07 1pstM1 VAL 12 HA -0.04 0.13 0.85 -0.75 4.13 4.32 1pstM1 VAL 12 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1pstM1 VAL 12 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 1pstM1 VAL 12 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.73 1pstM1 ARG 13 H -0.04 0.26 0.19 -0.55 8.46 8.32 1pstM1 ARG 13 HA -0.04 0.16 0.85 -0.75 4.34 4.56 1pstM1 ARG 13 HB2 -0.05 -0.04 0.01 -0.04 1.90 1.77 1pstM1 ARG 13 HB3 -0.04 0.14 0.03 -0.04 1.80 1.89 1pstM1 ARG 13 HG2 -0.05 0.01 0.05 -0.04 1.67 1.65 1pstM1 ARG 13 HG3 -0.08 -0.02 -0.20 -0.04 1.67 1.34 1pstM1 ARG 13 HD2 -0.07 -0.02 -0.09 -0.04 3.22 3.00 1pstM1 ARG 13 HD3 -0.05 0.05 -0.04 -0.04 3.22 3.14 1pstM1 GLY 14 H -0.03 0.30 0.19 -0.55 8.43 8.35 1pstM1 GLY 14 HA2 -0.02 0.09 0.42 -0.51 4.01 3.99 1pstM1 GLY 14 HA3 -0.02 0.06 0.36 -0.51 4.01 3.90 1pstM1 PRO 15 HA -0.02 0.07 0.59 -0.51 4.44 4.58 1pstM1 PRO 15 HB2 -0.01 0.13 0.11 -0.04 2.28 2.46 1pstM1 PRO 15 HB3 -0.01 0.00 0.15 -0.04 2.02 2.12 1pstM1 PRO 15 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 1pstM1 PRO 15 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 1pstM1 PRO 15 HD2 -0.02 0.09 0.23 -0.04 3.68 3.94 1pstM1 PRO 15 HD3 -0.01 0.13 0.08 -0.04 3.65 3.81 1pstM1 ALA 16 H -0.01 0.06 0.15 -0.55 8.40 8.05 1pstM1 ALA 16 HA -0.01 0.10 0.56 -0.75 4.34 4.24 1pstM1 ALA 16 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 1pstM1 ASP 17 H -0.01 0.24 0.22 -0.55 8.40 8.31 1pstM1 ASP 17 HA -0.01 0.19 0.97 -0.75 4.63 5.03 1pstM1 ASP 17 HB2 -0.01 0.05 -0.13 -0.04 2.71 2.58 1pstM1 ASP 17 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 1pstM1 LEU 18 H -0.01 0.19 0.00 -0.55 8.37 8.01 1pstM1 LEU 18 HA -0.01 0.11 0.50 -0.75 4.35 4.20 1pstM1 LEU 18 HB2 -0.01 0.17 -0.21 -0.04 1.64 1.55 1pstM1 LEU 18 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.69 1pstM1 LEU 18 HG 0.00 0.07 0.06 -0.04 1.64 1.73 1pstM1 LEU 18 HD13 -0.00 0.03 0.03 -0.04 0.93 0.95 1pstM1 LEU 18 HD23 -0.00 -0.06 -0.01 -0.04 0.89 0.78 1pstM1 GLY 19 H -0.01 0.22 -0.01 -0.55 8.43 8.08 1pstM1 GLY 19 HA2 -0.02 0.12 0.49 -0.51 4.01 4.10 1pstM1 GLY 19 HA3 -0.02 0.03 0.38 -0.51 4.01 3.90 1pstM1 MET 20 H -0.01 0.38 -0.45 -0.55 8.47 7.85 1pstM1 MET 20 HA -0.01 0.01 0.32 -0.75 4.52 4.10 1pstM1 MET 20 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 1pstM1 MET 20 HB3 -0.02 0.19 0.47 -0.04 2.03 2.62 1pstM1 MET 20 HG2 -0.01 -0.29 -0.12 -0.04 2.63 2.17 1pstM1 MET 20 HG3 -0.01 0.02 0.04 -0.04 2.56 2.57 1pstM1 MET 20 HE3 -0.03 0.02 0.09 -0.04 2.10 2.13 1pstM1 THR 21 H 0.01 0.18 0.02 -0.55 8.28 7.94 1pstM1 THR 21 HA -0.00 0.18 0.64 -0.75 4.39 4.45 1pstM1 THR 21 HB 0.10 -0.08 0.16 -0.04 4.32 4.47 1pstM1 THR 21 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.08 1pstM1 GLU 22 H -0.01 0.19 -0.64 -0.55 8.60 7.60 1pstM1 GLU 22 HA 0.02 -0.01 0.16 -0.75 4.29 3.70 1pstM1 GLU 22 HB2 -0.07 0.05 -0.16 -0.04 2.09 1.87 1pstM1 GLU 22 HB3 -0.04 -0.36 0.23 -0.04 1.99 1.77 1pstM1 GLU 22 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.25 1pstM1 GLU 22 HG3 -0.05 0.44 -0.04 -0.04 2.34 2.65 1pstM1 ASP 23 H 0.01 0.11 0.14 -0.55 8.40 8.11 1pstM1 ASP 23 HA 0.03 0.00 0.19 -0.75 4.63 4.10 1pstM1 ASP 23 HB2 0.01 0.03 0.18 -0.04 2.71 2.88 1pstM1 ASP 23 HB3 0.05 -0.00 0.09 -0.04 2.70 2.80 1pstM1 VAL 24 H 0.03 0.14 0.15 -0.55 8.24 8.01 1pstM1 VAL 24 HA 0.00 0.05 0.31 -0.75 4.13 3.75 1pstM1 VAL 24 HB 0.00 0.04 -0.02 -0.04 2.12 2.10 1pstM1 VAL 24 HG13 -0.02 0.01 0.08 -0.04 0.97 1.01 1pstM1 VAL 24 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.79 1pstM1 ASN 25 H 0.05 0.44 -0.58 -0.55 8.53 7.90 1pstM1 ASN 25 HA 0.02 0.07 0.29 -0.75 4.76 4.38 1pstM1 ASN 25 HB2 -0.00 -0.07 -0.11 -0.04 2.88 2.65 1pstM1 ASN 25 HB3 -0.02 0.03 -0.04 -0.04 2.79 2.72 1pstM1 ASN 25 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.89 1pstM1 ASN 25 HD22 0.02 0.08 -0.05 -0.04 7.74 7.74 1pstM1 LEU 26 H -0.24 0.19 -0.19 -0.55 8.37 7.58 1pstM1 LEU 26 HA -0.20 0.10 0.68 -0.75 4.35 4.18 1pstM1 LEU 26 HB2 -1.25 -0.03 0.16 -0.04 1.64 0.48 1pstM1 LEU 26 HB3 -0.44 -0.05 0.16 -0.04 1.64 1.27 1pstM1 LEU 26 HG -0.19 0.13 -0.16 -0.04 1.64 1.38 1pstM1 LEU 26 HD13 -0.17 -0.05 0.03 -0.04 0.93 0.70 1pstM1 LEU 26 HD23 -0.13 -0.00 0.04 -0.04 0.89 0.76 1pstM1 ALA 27 H -0.20 0.10 -0.03 -0.55 8.40 7.73 1pstM1 ALA 27 HA -0.09 0.19 0.61 -0.75 4.34 4.29 1pstM1 ALA 27 HB3 0.27 -0.01 0.08 -0.04 1.41 1.70 1pstM1 ASN 28 H -0.07 0.32 0.53 -0.55 8.53 8.76 1pstM1 ASN 28 HA -0.01 0.07 0.30 -0.75 4.76 4.36 1pstM1 ASN 28 HB2 -0.04 0.06 -0.37 -0.04 2.88 2.49 1pstM1 ASN 28 HB3 -0.03 -0.04 -0.03 -0.04 2.79 2.65 1pstM1 ASN 28 HD21 -0.01 0.01 0.07 -0.04 7.03 7.06 1pstM1 ASN 28 HD22 -0.01 -0.13 0.13 -0.04 7.74 7.69 1pstM1 ARG 29 H -0.05 0.21 0.29 -0.55 8.46 8.36 1pstM1 ARG 29 HA -0.03 0.03 0.46 -0.75 4.34 4.05 1pstM1 ARG 29 HB2 -0.04 0.08 0.13 -0.04 1.90 2.03 1pstM1 ARG 29 HB3 -0.02 -0.09 0.13 -0.04 1.80 1.79 1pstM1 ARG 29 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1pstM1 ARG 29 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.64 1pstM1 ARG 29 HD2 -0.03 0.02 0.03 -0.04 3.22 3.20 1pstM1 ARG 29 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1pstM1 SER 30 H -0.01 0.18 0.24 -0.55 8.46 8.32 1pstM1 SER 30 HA -0.01 0.03 0.40 -0.75 4.49 4.16 1pstM1 SER 30 HB2 0.01 0.07 0.02 -0.04 3.95 4.01 1pstM1 SER 30 HB3 0.01 0.19 -0.01 -0.04 3.93 4.07 1pstM1 GLY 31 H -0.01 0.23 -0.37 -0.55 8.43 7.74 1pstM1 GLY 31 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 1pstM1 GLY 31 HA3 -0.01 0.07 0.62 -0.51 4.01 4.18 1pstM1 VAL 32 H -0.00 0.59 -0.29 -0.55 8.24 7.99 1pstM1 VAL 32 HA 0.00 0.36 0.47 -0.75 4.13 4.21 1pstM1 VAL 32 HB -0.01 -0.06 0.09 -0.04 2.12 2.10 1pstM1 VAL 32 HG13 -0.01 0.04 0.15 -0.04 0.97 1.12 1pstM1 VAL 32 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 1pstM1 GLY 33 H 0.01 0.08 0.23 -0.55 8.43 8.20 1pstM1 GLY 33 HA2 -0.01 0.04 0.18 -0.51 4.01 3.71 1pstM1 GLY 33 HA3 0.02 0.07 0.63 -0.51 4.01 4.21 1pstM1 PRO 34 HA 0.05 0.11 0.25 -0.51 4.44 4.34 1pstM1 PRO 34 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.20 1pstM1 PRO 34 HB3 -0.01 0.00 -0.17 -0.04 2.02 1.79 1pstM1 PRO 34 HG2 -0.02 0.10 0.05 -0.04 2.03 2.12 1pstM1 PRO 34 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1pstM1 PRO 34 HD2 -0.03 0.17 0.10 -0.04 3.68 3.88 1pstM1 PRO 34 HD3 -0.01 -0.05 0.30 -0.04 3.65 3.85 1pstM1 PHE 35 H 0.16 0.65 0.21 -0.55 8.34 8.82 1pstM1 PHE 35 HA -0.02 0.13 0.80 -0.75 4.62 4.78 1pstM1 PHE 35 HB2 -0.01 0.12 0.18 -0.04 3.15 3.41 1pstM1 PHE 35 HB3 -0.01 -0.17 0.18 -0.04 3.06 3.02 1pstM1 PHE 35 HD2 0.01 -0.08 -0.06 -0.04 7.28 7.11 1pstM1 PHE 35 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 1pstM1 PHE 35 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 1pstM1 SER 36 H -0.06 0.16 0.02 -0.55 8.46 8.04 1pstM1 SER 36 HA -0.12 0.18 0.62 -0.75 4.49 4.42 1pstM1 SER 36 HB2 -0.25 0.09 0.01 -0.04 3.95 3.76 1pstM1 SER 36 HB3 -0.12 0.05 -0.03 -0.04 3.93 3.79 1pstM1 THR 37 H -0.01 0.11 0.07 -0.55 8.28 7.90 1pstM1 THR 37 HA 0.26 0.10 0.16 -0.75 4.39 4.16 1pstM1 THR 37 HB 0.22 0.05 -0.10 -0.04 4.32 4.46 1pstM1 THR 37 HG23 0.26 0.02 0.04 -0.04 1.22 1.50 1pstM1 LEU 38 H 0.31 -0.12 -0.85 -0.55 8.37 7.17 1pstM1 LEU 38 HA 0.22 0.24 0.81 -0.75 4.35 4.87 1pstM1 LEU 38 HB2 0.42 -0.08 0.00 -0.04 1.64 1.95 1pstM1 LEU 38 HB3 -0.11 -0.06 0.17 -0.04 1.64 1.59 1pstM1 LEU 38 HG 0.04 0.05 0.07 -0.04 1.64 1.77 1pstM1 LEU 38 HD13 0.16 0.07 -0.07 -0.04 0.93 1.05 1pstM1 LEU 38 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.80 1pstM1 LEU 39 H 0.02 0.04 0.02 -0.55 8.37 7.90 1pstM1 LEU 39 HA 0.07 -0.05 0.01 -0.75 4.35 3.62 1pstM1 LEU 39 HB2 0.06 -0.04 0.25 -0.04 1.64 1.87 1pstM1 LEU 39 HB3 0.04 0.35 0.16 -0.04 1.64 2.15 1pstM1 LEU 39 HG -0.04 -0.02 0.06 -0.04 1.64 1.60 1pstM1 LEU 39 HD13 -0.40 -0.03 0.05 -0.04 0.93 0.50 1pstM1 LEU 39 HD23 -0.04 0.01 0.01 -0.04 0.89 0.82 1pstM1 GLY 40 H 0.02 0.38 -0.07 -0.55 8.43 8.21 1pstM1 GLY 40 HA2 -0.01 0.24 -0.04 -0.51 4.01 3.69 1pstM1 GLY 40 HA3 -0.15 -0.15 0.28 -0.51 4.01 3.48 1pstM1 TRP 41 H 0.22 0.65 -0.19 -0.55 7.97 8.10 1pstM1 TRP 41 HA 0.13 0.09 0.74 -0.75 4.62 4.83 1pstM1 TRP 41 HB2 0.13 0.09 0.00 -0.04 3.23 3.41 1pstM1 TRP 41 HB3 0.18 -0.04 0.08 -0.04 3.23 3.41 1pstM1 TRP 41 HD1 0.03 0.40 -0.09 -0.04 7.22 7.52 1pstM1 TRP 41 HE1 0.02 -0.11 0.00 -0.04 10.20 10.07 1pstM1 TRP 41 HE3 0.09 -0.01 -0.07 -0.04 7.59 7.56 1pstM1 TRP 41 HZ2 0.01 -0.06 -0.07 -0.04 7.44 7.27 1pstM1 TRP 41 HZ3 0.03 -0.07 -0.82 -0.04 7.13 6.24 1pstM1 TRP 41 HH2 0.01 0.00 -0.12 -0.04 7.19 7.05 1pstM1 PHE 42 H 0.38 0.25 -0.21 -0.55 8.34 8.21 1pstM1 PHE 42 HA 0.15 0.21 0.86 -0.75 4.62 5.09 1pstM1 PHE 42 HB2 0.29 -0.05 -0.08 -0.04 3.15 3.27 1pstM1 PHE 42 HB3 0.11 -0.04 0.13 -0.04 3.06 3.22 1pstM1 PHE 42 HD2 -0.04 0.01 -0.01 -0.04 7.28 7.20 1pstM1 PHE 42 HE2 -0.17 -0.02 -0.01 -0.04 7.38 7.13 1pstM1 PHE 42 HZ -0.10 -0.04 -0.01 -0.04 7.32 7.13 1pstM1 GLY 43 H 0.25 0.48 0.20 -0.55 8.43 8.81 1pstM1 GLY 43 HA2 -0.02 0.17 0.85 -0.51 4.01 4.50 1pstM1 GLY 43 HA3 0.08 -0.10 0.37 -0.51 4.01 3.84 1pstM1 ASN 44 H 0.02 0.05 0.13 -0.55 8.53 8.18 1pstM1 ASN 44 HA -0.01 0.14 0.43 -0.75 4.76 4.57 1pstM1 ASN 44 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 1pstM1 ASN 44 HB3 0.00 -0.07 0.09 -0.04 2.79 2.77 1pstM1 ASN 44 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 1pstM1 ASN 44 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1pstM1 ALA 45 H -0.01 0.08 0.17 -0.55 8.40 8.10 1pstM1 ALA 45 HA 0.04 0.25 0.94 -0.75 4.34 4.82 1pstM1 ALA 45 HB3 -0.03 -0.03 -0.02 -0.04 1.41 1.30 1pstM1 GLN 46 H 0.00 0.03 0.06 -0.55 8.47 8.02 1pstM1 GLN 46 HA 0.02 -0.09 0.38 -0.75 4.36 3.91 1pstM1 GLN 46 HB2 -0.00 -0.04 0.15 -0.04 2.15 2.22 1pstM1 GLN 46 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 1pstM1 GLN 46 HG2 0.01 0.34 -0.31 -0.04 2.40 2.39 1pstM1 GLN 46 HG3 0.00 -0.10 0.07 -0.04 2.39 2.32 1pstM1 GLN 46 HE21 -0.00 0.23 0.30 -0.04 6.97 7.46 1pstM1 GLN 46 HE22 0.00 0.53 0.24 -0.04 7.69 8.42 1pstM1 LEU 47 H 0.04 -0.02 0.07 -0.55 8.37 7.92 1pstM1 LEU 47 HA 0.04 0.11 0.70 -0.75 4.35 4.44 1pstM1 LEU 47 HB2 0.06 -0.09 -0.12 -0.04 1.64 1.45 1pstM1 LEU 47 HB3 0.05 -0.01 -0.14 -0.04 1.64 1.51 1pstM1 LEU 47 HG 0.18 0.06 -0.03 -0.04 1.64 1.81 1pstM1 LEU 47 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1pstM1 LEU 47 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.93 1pstM1 GLY 48 H 0.02 0.07 -0.07 -0.55 8.43 7.90 1pstM1 GLY 48 HA2 0.02 -0.05 0.06 -0.51 4.01 3.53 1pstM1 GLY 48 HA3 0.02 0.05 0.09 -0.51 4.01 3.66 1pstM1 PRO 49 HA 0.01 0.07 0.36 -0.51 4.44 4.37 1pstM1 PRO 49 HB2 0.00 0.00 -0.22 -0.04 2.28 2.03 1pstM1 PRO 49 HB3 -0.00 -0.17 0.05 -0.04 2.02 1.86 1pstM1 PRO 49 HG2 0.01 -0.03 0.03 -0.04 2.03 2.00 1pstM1 PRO 49 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 1pstM1 PRO 49 HD2 0.00 0.07 0.44 -0.04 3.68 4.14 1pstM1 PRO 49 HD3 0.00 0.30 0.14 -0.04 3.65 4.06 1pstM1 ILE 50 H 0.01 0.49 0.17 -0.55 8.25 8.37 1pstM1 ILE 50 HA 0.04 0.19 0.78 -0.75 4.18 4.44 1pstM1 ILE 50 HB 0.04 0.04 -0.02 -0.04 1.89 1.90 1pstM1 ILE 50 HG12 0.07 -0.23 0.05 -0.04 1.49 1.33 1pstM1 ILE 50 HG13 0.06 0.05 0.10 -0.04 1.21 1.39 1pstM1 ILE 50 HG23 0.02 0.04 -0.09 -0.04 0.93 0.85 1pstM1 ILE 50 HD13 0.09 0.02 -0.02 -0.04 0.88 0.94 1pstM1 TYR 51 H 0.12 0.11 0.13 -0.55 8.29 8.09 1pstM1 TYR 51 HA -0.03 0.18 0.78 -0.75 4.56 4.74 1pstM1 TYR 51 HB2 -0.07 0.11 0.03 -0.04 3.06 3.10 1pstM1 TYR 51 HB3 -0.09 -0.03 0.06 -0.04 2.98 2.87 1pstM1 TYR 51 HD2 -0.07 0.06 -0.07 -0.04 7.15 7.03 1pstM1 TYR 51 HE2 -0.05 0.13 0.01 -0.04 6.85 6.90 1pstM1 LEU 52 H 0.08 0.08 0.00 -0.55 8.37 7.99 1pstM1 LEU 52 HA 0.06 -0.03 0.24 -0.75 4.35 3.86 1pstM1 LEU 52 HB2 -0.08 0.18 -0.40 -0.04 1.64 1.30 1pstM1 LEU 52 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1pstM1 LEU 52 HG 0.01 -0.07 -0.19 -0.04 1.64 1.35 1pstM1 LEU 52 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 1pstM1 LEU 52 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 1pstM1 GLY 53 H -0.22 0.31 -0.29 -0.55 8.43 7.68 1pstM1 GLY 53 HA2 -0.09 0.03 0.36 -0.51 4.01 3.80 1pstM1 GLY 53 HA3 0.08 0.06 0.33 -0.51 4.01 3.97 1pstM1 SER 54 H -0.01 0.20 0.19 -0.55 8.46 8.30 1pstM1 SER 54 HA 0.00 0.08 0.46 -0.75 4.49 4.28 1pstM1 SER 54 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 1pstM1 SER 54 HB3 0.00 0.06 0.09 -0.04 3.93 4.05 1pstM1 LEU 55 H 0.03 0.21 0.19 -0.55 8.37 8.25 1pstM1 LEU 55 HA 0.06 0.04 0.40 -0.75 4.35 4.10 1pstM1 LEU 55 HB2 -0.02 0.04 0.14 -0.04 1.64 1.76 1pstM1 LEU 55 HB3 0.02 0.02 0.04 -0.04 1.64 1.67 1pstM1 LEU 55 HG 0.02 0.00 0.08 -0.04 1.64 1.70 1pstM1 LEU 55 HD13 0.00 0.03 -0.04 -0.04 0.93 0.88 1pstM1 LEU 55 HD23 0.05 0.00 0.05 -0.04 0.89 0.95 1pstM1 GLY 56 H 0.03 0.58 -0.33 -0.55 8.43 8.16 1pstM1 GLY 56 HA2 0.11 0.01 0.22 -0.51 4.01 3.84 1pstM1 GLY 56 HA3 0.06 -0.01 0.07 -0.51 4.01 3.61 1pstM1 VAL 57 H 0.05 0.26 -0.48 -0.55 8.24 7.52 1pstM1 VAL 57 HA 0.08 0.03 0.51 -0.75 4.13 4.00 1pstM1 VAL 57 HB 0.01 0.14 0.19 -0.04 2.12 2.42 1pstM1 VAL 57 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.89 1pstM1 VAL 57 HG23 0.00 0.07 0.05 -0.04 0.95 1.03 1pstM1 LEU 58 H 0.08 0.54 -0.06 -0.55 8.37 8.39 1pstM1 LEU 58 HA 0.15 -0.01 0.21 -0.75 4.35 3.95 1pstM1 LEU 58 HB2 0.07 -0.01 0.06 -0.04 1.64 1.72 1pstM1 LEU 58 HB3 0.12 0.05 0.13 -0.04 1.64 1.90 1pstM1 LEU 58 HG 0.17 -0.03 -0.03 -0.04 1.64 1.71 1pstM1 LEU 58 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.93 1pstM1 LEU 58 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.91 1pstM1 SER 59 H 0.18 0.69 -0.01 -0.55 8.46 8.77 1pstM1 SER 59 HA 0.14 0.02 0.52 -0.75 4.49 4.41 1pstM1 SER 59 HB2 0.43 0.02 0.14 -0.04 3.95 4.50 1pstM1 SER 59 HB3 0.28 0.04 0.10 -0.04 3.93 4.31 1pstM1 LEU 60 H 0.18 0.53 -0.09 -0.55 8.37 8.43 1pstM1 LEU 60 HA 0.03 -0.04 0.17 -0.75 4.35 3.76 1pstM1 LEU 60 HB2 0.11 0.18 0.24 -0.04 1.64 2.14 1pstM1 LEU 60 HB3 0.07 -0.01 0.02 -0.04 1.64 1.68 1pstM1 LEU 60 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 1pstM1 LEU 60 HD13 0.18 -0.02 0.05 -0.04 0.93 1.10 1pstM1 LEU 60 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1pstM1 PHE 61 H 0.24 0.71 -0.22 -0.55 8.34 8.51 1pstM1 PHE 61 HA -0.02 -0.00 0.39 -0.75 4.62 4.24 1pstM1 PHE 61 HB2 0.00 -0.02 0.08 -0.04 3.15 3.17 1pstM1 PHE 61 HB3 0.02 0.11 0.17 -0.04 3.06 3.31 1pstM1 PHE 61 HD2 -0.01 0.02 0.02 -0.04 7.28 7.27 1pstM1 PHE 61 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 1pstM1 PHE 61 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1pstM1 SER 62 H 0.15 0.70 0.09 -0.55 8.46 8.85 1pstM1 SER 62 HA -0.41 -0.01 0.42 -0.75 4.49 3.74 1pstM1 SER 62 HB2 0.06 0.04 0.20 -0.04 3.95 4.21 1pstM1 SER 62 HB3 0.07 -0.03 0.23 -0.04 3.93 4.15 1pstM1 GLY 63 H 0.02 0.78 -0.16 -0.55 8.43 8.53 1pstM1 GLY 63 HA2 0.09 0.00 0.30 -0.51 4.01 3.89 1pstM1 GLY 63 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 1pstM1 LEU 64 H 0.01 0.69 -0.04 -0.55 8.37 8.48 1pstM1 LEU 64 HA 0.08 -0.01 0.30 -0.75 4.35 3.97 1pstM1 LEU 64 HB2 -0.03 0.34 0.27 -0.04 1.64 2.19 1pstM1 LEU 64 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.50 1pstM1 LEU 64 HG -0.02 -0.05 0.05 -0.04 1.64 1.58 1pstM1 LEU 64 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 1pstM1 LEU 64 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1pstM1 MET 65 H -0.17 0.59 -0.18 -0.55 8.47 8.17 1pstM1 MET 65 HA -0.07 -0.03 0.33 -0.75 4.52 4.00 1pstM1 MET 65 HB2 -0.73 0.31 0.18 -0.04 2.15 1.87 1pstM1 MET 65 HB3 -0.79 0.03 0.17 -0.04 2.03 1.40 1pstM1 MET 65 HG2 -1.28 -0.02 -0.00 -0.04 2.63 1.29 1pstM1 MET 65 HG3 -1.07 -0.03 -0.02 -0.04 2.56 1.40 1pstM1 MET 65 HE3 -0.11 -0.00 -0.01 -0.04 2.10 1.93 1pstM1 TRP 66 H 0.25 0.71 -0.09 -0.55 7.97 8.30 1pstM1 TRP 66 HA 0.22 -0.03 0.46 -0.75 4.62 4.51 1pstM1 TRP 66 HB2 0.12 -0.09 0.14 -0.04 3.23 3.36 1pstM1 TRP 66 HB3 0.04 0.20 0.24 -0.04 3.23 3.67 1pstM1 TRP 66 HD1 -0.28 0.20 0.03 -0.04 7.22 7.13 1pstM1 TRP 66 HE1 -1.08 0.02 -0.09 -0.04 10.20 9.01 1pstM1 TRP 66 HE3 0.09 0.19 0.10 -0.04 7.59 7.92 1pstM1 TRP 66 HZ2 -0.05 0.02 -0.06 -0.04 7.44 7.31 1pstM1 TRP 66 HZ3 0.11 -0.03 -0.03 -0.04 7.13 7.15 1pstM1 TRP 66 HH2 0.08 -0.01 -0.04 -0.04 7.19 7.18 1pstM1 PHE 67 H 0.40 0.61 -0.08 -0.55 8.34 8.72 1pstM1 PHE 67 HA -0.97 -0.04 0.24 -0.75 4.62 3.10 1pstM1 PHE 67 HB2 0.08 0.12 0.13 -0.04 3.15 3.44 1pstM1 PHE 67 HB3 -0.03 0.10 0.13 -0.04 3.06 3.22 1pstM1 PHE 67 HD2 -0.35 0.01 -0.07 -0.04 7.28 6.83 1pstM1 PHE 67 HE2 -0.06 -0.01 -0.04 -0.04 7.38 7.23 1pstM1 PHE 67 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.19 1pstM1 PHE 68 H 0.20 0.67 -0.16 -0.55 8.34 8.50 1pstM1 PHE 68 HA -0.06 -0.02 0.51 -0.75 4.62 4.30 1pstM1 PHE 68 HB2 -0.00 -0.03 0.07 -0.04 3.15 3.15 1pstM1 PHE 68 HB3 -0.06 0.16 0.18 -0.04 3.06 3.30 1pstM1 PHE 68 HD2 -0.07 0.01 0.01 -0.04 7.28 7.19 1pstM1 PHE 68 HE2 -0.10 -0.01 -0.02 -0.04 7.38 7.21 1pstM1 PHE 68 HZ -0.10 -0.01 -0.02 -0.04 7.32 7.15 1pstM1 THR 69 H -0.01 0.73 0.07 -0.55 8.28 8.52 1pstM1 THR 69 HA -0.23 -0.05 0.38 -0.75 4.39 3.75 1pstM1 THR 69 HB 0.08 0.17 0.29 -0.04 4.32 4.81 1pstM1 THR 69 HG23 0.35 -0.03 -0.04 -0.04 1.22 1.46 1pstM1 ILE 70 H -0.31 0.58 -0.05 -0.55 8.25 7.92 1pstM1 ILE 70 HA -0.01 -0.02 0.32 -0.75 4.18 3.72 1pstM1 ILE 70 HB -0.81 0.17 0.08 -0.04 1.89 1.29 1pstM1 ILE 70 HG12 -0.40 -0.03 0.02 -0.04 1.49 1.04 1pstM1 ILE 70 HG13 -0.52 0.05 0.10 -0.04 1.21 0.80 1pstM1 ILE 70 HG23 -0.73 -0.01 -0.09 -0.04 0.93 0.05 1pstM1 ILE 70 HD13 -1.50 -0.02 -0.13 -0.04 0.88 -0.81 1pstM1 GLY 71 H -0.33 0.36 -0.39 -0.55 8.43 7.53 1pstM1 GLY 71 HA2 -0.08 -0.04 0.36 -0.51 4.01 3.75 1pstM1 GLY 71 HA3 -0.01 0.08 0.35 -0.51 4.01 3.93 1pstM1 ILE 72 H -0.25 0.55 0.03 -0.55 8.25 8.02 1pstM1 ILE 72 HA -0.01 -0.01 0.31 -0.75 4.18 3.72 1pstM1 ILE 72 HB -0.39 -0.05 0.10 -0.04 1.89 1.51 1pstM1 ILE 72 HG12 -0.58 -0.05 0.08 -0.04 1.49 0.89 1pstM1 ILE 72 HG13 -0.77 0.16 0.14 -0.04 1.21 0.70 1pstM1 ILE 72 HG23 -0.74 0.06 0.05 -0.04 0.93 0.25 1pstM1 ILE 72 HD13 -1.05 -0.03 -0.12 -0.04 0.88 -0.36 1pstM1 TRP 73 H 0.09 0.48 -0.15 -0.55 7.97 7.84 1pstM1 TRP 73 HA 0.21 0.00 0.54 -0.75 4.62 4.61 1pstM1 TRP 73 HB2 0.11 0.18 0.15 -0.04 3.23 3.64 1pstM1 TRP 73 HB3 0.20 -0.02 0.07 -0.04 3.23 3.45 1pstM1 TRP 73 HD1 -0.05 0.18 -0.25 -0.04 7.22 7.06 1pstM1 TRP 73 HE1 0.00 -0.02 0.00 -0.04 10.20 10.14 1pstM1 TRP 73 HE3 0.09 0.04 0.04 -0.04 7.59 7.72 1pstM1 TRP 73 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1pstM1 TRP 73 HZ3 -0.16 -0.02 -0.05 -0.04 7.13 6.86 1pstM1 TRP 73 HH2 -0.03 -0.11 -0.06 -0.04 7.19 6.95 1pstM1 PHE 74 H 0.42 0.59 -0.03 -0.55 8.34 8.76 1pstM1 PHE 74 HA -0.27 -0.00 0.44 -0.75 4.62 4.04 1pstM1 PHE 74 HB2 0.12 0.15 0.20 -0.04 3.15 3.58 1pstM1 PHE 74 HB3 -0.21 -0.06 -0.07 -0.04 3.06 2.68 1pstM1 PHE 74 HD2 -0.00 -0.03 -0.05 -0.04 7.28 7.16 1pstM1 PHE 74 HE2 0.03 0.02 -0.11 -0.04 7.38 7.27 1pstM1 PHE 74 HZ 0.01 -0.08 -0.10 -0.04 7.32 7.11 1pstM1 TRP 75 H 0.45 0.57 -0.13 -0.55 7.97 8.31 1pstM1 TRP 75 HA 0.19 -0.05 0.32 -0.75 4.62 4.33 1pstM1 TRP 75 HB2 -0.01 0.12 0.16 -0.04 3.23 3.47 1pstM1 TRP 75 HB3 0.04 0.02 -0.07 -0.04 3.23 3.19 1pstM1 TRP 75 HD1 -0.01 0.38 -0.09 -0.04 7.22 7.47 1pstM1 TRP 75 HE1 -0.27 -0.03 -0.03 -0.04 10.20 9.83 1pstM1 TRP 75 HE3 0.20 -0.06 0.03 -0.04 7.59 7.72 1pstM1 TRP 75 HZ2 -0.47 -0.02 -0.02 -0.04 7.44 6.89 1pstM1 TRP 75 HZ3 0.04 -0.14 -0.07 -0.04 7.13 6.92 1pstM1 TRP 75 HH2 -0.15 -0.05 -0.03 -0.04 7.19 6.91 1pstM1 TYR 76 H 0.30 0.54 -0.11 -0.55 8.29 8.47 1pstM1 TYR 76 HA 0.12 0.07 0.31 -0.75 4.56 4.30 1pstM1 TYR 76 HB2 -0.00 -0.06 0.14 -0.04 3.06 3.10 1pstM1 TYR 76 HB3 0.13 0.11 0.25 -0.04 2.98 3.43 1pstM1 TYR 76 HD2 0.21 0.03 0.05 -0.04 7.15 7.40 1pstM1 TYR 76 HE2 0.14 -0.03 0.01 -0.04 6.85 6.93 1pstM1 GLN 77 H -0.08 0.50 -0.23 -0.55 8.47 8.11 1pstM1 GLN 77 HA -0.50 -0.01 0.56 -0.75 4.36 3.65 1pstM1 GLN 77 HB2 -0.60 0.15 0.26 -0.04 2.15 1.91 1pstM1 GLN 77 HB3 -0.28 -0.07 0.08 -0.04 2.02 1.70 1pstM1 GLN 77 HG2 -0.01 -0.05 0.10 -0.04 2.40 2.40 1pstM1 GLN 77 HG3 0.05 -0.00 0.08 -0.04 2.39 2.49 1pstM1 GLN 77 HE21 0.31 0.31 0.09 -0.04 6.97 7.64 1pstM1 GLN 77 HE22 0.40 -0.02 -0.04 -0.04 7.69 7.99 1pstM1 ALA 78 H -0.35 0.53 -0.09 -0.55 8.40 7.94 1pstM1 ALA 78 HA 0.00 0.08 0.63 -0.75 4.34 4.29 1pstM1 ALA 78 HB3 0.08 -0.05 0.02 -0.04 1.41 1.42 1pstM1 GLY 79 H -0.07 0.37 -0.71 -0.55 8.43 7.47 1pstM1 GLY 79 HA2 0.10 0.02 0.36 -0.51 4.01 3.98 1pstM1 GLY 79 HA3 0.13 -0.01 0.47 -0.51 4.01 4.09 1pstM1 TRP 80 H 0.24 0.72 0.04 -0.55 7.97 8.42 1pstM1 TRP 80 HA 0.59 -0.04 0.23 -0.75 4.62 4.65 1pstM1 TRP 80 HB2 0.12 0.13 0.26 -0.04 3.23 3.70 1pstM1 TRP 80 HB3 0.11 -0.04 -0.04 -0.04 3.23 3.21 1pstM1 TRP 80 HD1 0.08 -0.01 0.02 -0.04 7.22 7.27 1pstM1 TRP 80 HE1 -0.06 -0.03 -0.06 -0.04 10.20 10.01 1pstM1 TRP 80 HE3 0.04 0.02 -0.04 -0.04 7.59 7.57 1pstM1 TRP 80 HZ2 -0.00 -0.02 -0.04 -0.04 7.44 7.34 1pstM1 TRP 80 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.08 1pstM1 TRP 80 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 1pstM1 ASN 81 H 0.41 0.25 0.15 -0.55 8.53 8.80 1pstM1 ASN 81 HA -0.54 0.05 0.24 -0.75 4.76 3.76 1pstM1 ASN 81 HB2 -0.04 0.30 0.02 -0.04 2.88 3.12 1pstM1 ASN 81 HB3 -0.03 -0.07 0.15 -0.04 2.79 2.80 1pstM1 ASN 81 HD21 -0.18 -0.09 0.10 -0.04 7.03 6.81 1pstM1 ASN 81 HD22 -0.19 0.33 0.31 -0.04 7.74 8.15 1pstM1 PRO 82 HA 0.08 0.13 0.47 -0.51 4.44 4.62 1pstM1 PRO 82 HB2 -0.00 -0.02 0.17 -0.04 2.28 2.39 1pstM1 PRO 82 HB3 0.07 0.06 0.16 -0.04 2.02 2.27 1pstM1 PRO 82 HG2 -0.02 0.07 0.06 -0.04 2.03 2.10 1pstM1 PRO 82 HG3 0.09 0.07 0.03 -0.04 2.03 2.19 1pstM1 PRO 82 HD2 -0.21 0.13 0.13 -0.04 3.68 3.68 1pstM1 PRO 82 HD3 -0.33 0.14 -0.01 -0.04 3.65 3.41 1pstM1 ALA 83 H 0.01 0.16 0.03 -0.55 8.40 8.07 1pstM1 ALA 83 HA -0.01 0.07 0.37 -0.75 4.34 4.01 1pstM1 ALA 83 HB3 -0.03 0.03 0.02 -0.04 1.41 1.38 1pstM1 VAL 84 H -0.02 0.17 0.27 -0.55 8.24 8.11 1pstM1 VAL 84 HA -0.03 -0.01 0.25 -0.75 4.13 3.58 1pstM1 VAL 84 HB 0.01 0.10 0.23 -0.04 2.12 2.43 1pstM1 VAL 84 HG13 0.05 0.02 -0.02 -0.04 0.97 0.97 1pstM1 VAL 84 HG23 -0.03 -0.01 0.12 -0.04 0.95 0.99 1pstM1 PHE 85 H 0.10 0.45 -0.15 -0.55 8.34 8.19 1pstM1 PHE 85 HA 0.23 0.05 0.23 -0.75 4.62 4.38 1pstM1 PHE 85 HB2 -0.51 0.13 0.15 -0.04 3.15 2.88 1pstM1 PHE 85 HB3 -0.30 -0.09 0.06 -0.04 3.06 2.68 1pstM1 PHE 85 HD2 -0.52 0.01 -0.16 -0.04 7.28 6.57 1pstM1 PHE 85 HE2 -0.33 -0.04 -0.18 -0.04 7.38 6.79 1pstM1 PHE 85 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.22 1pstM1 LEU 86 H 0.12 0.12 -0.40 -0.55 8.37 7.67 1pstM1 LEU 86 HA 0.01 0.03 0.27 -0.75 4.35 3.89 1pstM1 LEU 86 HB2 0.07 -0.04 -0.01 -0.04 1.64 1.62 1pstM1 LEU 86 HB3 0.02 0.03 -0.11 -0.04 1.64 1.53 1pstM1 LEU 86 HG 0.11 0.02 0.03 -0.04 1.64 1.75 1pstM1 LEU 86 HD13 0.26 -0.02 -0.04 -0.04 0.93 1.09 1pstM1 LEU 86 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.90 1pstM1 ARG 87 H -0.06 0.44 -0.38 -0.55 8.46 7.92 1pstM1 ARG 87 HA -0.09 0.01 0.51 -0.75 4.34 4.01 1pstM1 ARG 87 HB2 -0.07 -0.04 -0.08 -0.04 1.90 1.67 1pstM1 ARG 87 HB3 -0.12 0.17 0.16 -0.04 1.80 1.97 1pstM1 ARG 87 HG2 -0.18 -0.01 -0.11 -0.04 1.67 1.33 1pstM1 ARG 87 HG3 -0.10 -0.04 0.01 -0.04 1.67 1.50 1pstM1 ARG 87 HD2 -0.11 -0.02 -0.03 -0.04 3.22 3.02 1pstM1 ARG 87 HD3 -0.08 -0.05 -0.06 -0.04 3.22 2.99 1pstM1 ASP 88 H -0.29 0.69 0.04 -0.55 8.40 8.30 1pstM1 ASP 88 HA -0.08 0.09 0.37 -0.75 4.63 4.25 1pstM1 ASP 88 HB2 -0.75 0.11 0.04 -0.04 2.71 2.06 1pstM1 ASP 88 HB3 -0.65 -0.06 0.08 -0.04 2.70 2.02 1pstM1 LEU 89 H -0.35 0.31 -0.52 -0.55 8.37 7.26 1pstM1 LEU 89 HA -0.60 0.06 0.23 -0.75 4.35 3.29 1pstM1 LEU 89 HB2 -0.19 0.11 0.07 -0.04 1.64 1.59 1pstM1 LEU 89 HB3 0.09 -0.03 0.06 -0.04 1.64 1.72 1pstM1 LEU 89 HG 0.04 -0.06 -0.16 -0.04 1.64 1.42 1pstM1 LEU 89 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 1pstM1 LEU 89 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 1pstM1 PHE 90 H -0.04 0.21 -0.16 -0.55 8.34 7.80 1pstM1 PHE 90 HA -0.43 -0.03 0.58 -0.75 4.62 3.99 1pstM1 PHE 90 HB2 -1.19 0.08 0.12 -0.04 3.15 2.12 1pstM1 PHE 90 HB3 -2.12 -0.04 0.06 -0.04 3.06 0.92 1pstM1 PHE 90 HD2 -0.91 -0.05 -0.01 -0.04 7.28 6.28 1pstM1 PHE 90 HE2 -0.12 0.02 -0.01 -0.04 7.38 7.23 1pstM1 PHE 90 HZ -0.08 0.01 -0.00 -0.04 7.32 7.21 1pstM1 PHE 91 H -0.17 0.24 -0.24 -0.55 8.34 7.61 1pstM1 PHE 91 HA 0.04 -0.01 0.33 -0.75 4.62 4.23 1pstM1 PHE 91 HB2 -0.31 0.09 0.00 -0.04 3.15 2.90 1pstM1 PHE 91 HB3 -0.04 -0.01 0.09 -0.04 3.06 3.06 1pstM1 PHE 91 HD2 -0.09 -0.01 -0.00 -0.04 7.28 7.14 1pstM1 PHE 91 HE2 -0.00 0.08 0.01 -0.04 7.38 7.43 1pstM1 PHE 91 HZ 0.06 0.00 -0.00 -0.04 7.32 7.34 1pstM1 PHE 92 H -0.49 0.22 -0.30 -0.55 8.34 7.21 1pstM1 PHE 92 HA -0.22 0.08 0.62 -0.75 4.62 4.35 1pstM1 PHE 92 HB2 -1.85 0.04 0.03 -0.04 3.15 1.34 1pstM1 PHE 92 HB3 -1.07 -0.04 0.15 -0.04 3.06 2.05 1pstM1 PHE 92 HD2 -0.68 -0.01 -0.03 -0.04 7.28 6.53 1pstM1 PHE 92 HE2 -0.73 -0.01 -0.13 -0.04 7.38 6.46 1pstM1 PHE 92 HZ -0.27 -0.09 -0.16 -0.04 7.32 6.76 1pstM1 SER 93 H 0.06 0.31 0.22 -0.55 8.46 8.50 1pstM1 SER 93 HA 0.25 0.16 0.48 -0.75 4.49 4.62 1pstM1 SER 93 HB2 0.12 0.14 -0.33 -0.04 3.95 3.84 1pstM1 SER 93 HB3 0.12 -0.02 -0.16 -0.04 3.93 3.83 1pstM1 LEU 94 H 0.25 0.23 -0.22 -0.55 8.37 8.08 1pstM1 LEU 94 HA 0.15 0.12 0.68 -0.75 4.35 4.54 1pstM1 LEU 94 HB2 0.34 0.17 0.03 -0.04 1.64 2.14 1pstM1 LEU 94 HB3 0.44 -0.10 0.26 -0.04 1.64 2.19 1pstM1 LEU 94 HG 0.09 -0.04 0.00 -0.04 1.64 1.65 1pstM1 LEU 94 HD13 0.02 0.01 -0.16 -0.04 0.93 0.77 1pstM1 LEU 94 HD23 0.10 0.02 0.05 -0.04 0.89 1.02 1pstM1 GLU 95 H 0.08 0.13 -0.07 -0.55 8.60 8.19 1pstM1 GLU 95 HA -0.02 0.10 0.68 -0.75 4.29 4.30 1pstM1 GLU 95 HB2 -0.03 0.02 -0.02 -0.04 2.09 2.02 1pstM1 GLU 95 HB3 -0.04 0.11 0.06 -0.04 1.99 2.07 1pstM1 GLU 95 HG2 0.07 -0.12 -0.07 -0.04 2.34 2.18 1pstM1 GLU 95 HG3 0.04 0.05 -0.02 -0.04 2.34 2.37 1pstM1 PRO 96 HA -1.04 -0.01 0.21 -0.51 4.44 3.09 1pstM1 PRO 96 HB2 -0.57 0.03 -0.34 -0.04 2.28 1.36 1pstM1 PRO 96 HB3 -1.61 0.05 -0.09 -0.04 2.02 0.33 1pstM1 PRO 96 HG2 -0.56 0.24 -0.12 -0.04 2.03 1.55 1pstM1 PRO 96 HG3 -1.52 0.05 -0.22 -0.04 2.03 0.30 1pstM1 PRO 96 HD2 -0.26 0.13 0.03 -0.04 3.68 3.53 1pstM1 PRO 96 HD3 -0.28 0.06 0.09 -0.04 3.65 3.48 1pstM1 PRO 97 HA -0.13 0.63 0.86 -0.51 4.44 5.28 1pstM1 PRO 97 HB2 -0.08 0.08 0.16 -0.04 2.28 2.39 1pstM1 PRO 97 HB3 -0.02 -0.07 0.23 -0.04 2.02 2.12 1pstM1 PRO 97 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 1pstM1 PRO 97 HG3 0.14 0.01 0.01 -0.04 2.03 2.15 1pstM1 PRO 97 HD2 -0.48 0.11 0.08 -0.04 3.68 3.35 1pstM1 PRO 97 HD3 -0.02 0.06 0.08 -0.04 3.65 3.72 1pstM1 ALA 98 H -0.16 0.33 -0.26 -0.55 8.40 7.77 1pstM1 ALA 98 HA -0.21 0.11 0.42 -0.75 4.34 3.91 1pstM1 ALA 98 HB3 -0.13 0.02 -0.11 -0.04 1.41 1.14 1pstM1 PRO 99 HA -0.74 0.02 0.17 -0.51 4.44 3.38 1pstM1 PRO 99 HB2 -0.21 0.07 0.12 -0.04 2.28 2.22 1pstM1 PRO 99 HB3 -0.34 0.03 0.09 -0.04 2.02 1.76 1pstM1 PRO 99 HG2 -0.03 0.03 0.02 -0.04 2.03 2.02 1pstM1 PRO 99 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1pstM1 PRO 99 HD2 -0.05 0.13 -0.50 -0.04 3.68 3.22 1pstM1 PRO 99 HD3 -0.03 0.07 0.31 -0.04 3.65 3.96 1pstM1 GLU 100 H -0.40 0.17 -0.12 -0.55 8.60 7.70 1pstM1 GLU 100 HA -0.25 0.26 0.24 -0.75 4.29 3.79 1pstM1 GLU 100 HB2 -0.07 -0.00 0.21 -0.04 2.09 2.20 1pstM1 GLU 100 HB3 -0.11 0.06 0.06 -0.04 1.99 1.97 1pstM1 GLU 100 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1pstM1 GLU 100 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1pstM1 TYR 101 H -0.43 0.62 0.07 -0.55 8.29 8.00 1pstM1 TYR 101 HA -0.05 0.20 1.03 -0.75 4.56 4.98 1pstM1 TYR 101 HB2 -0.04 0.00 0.19 -0.04 3.06 3.17 1pstM1 TYR 101 HB3 -0.04 -0.02 0.08 -0.04 2.98 2.96 1pstM1 TYR 101 HD2 -0.03 0.10 -0.23 -0.04 7.15 6.95 1pstM1 TYR 101 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.73 1pstM1 GLY 102 H -0.03 0.22 -0.13 -0.55 8.43 7.94 1pstM1 GLY 102 HA2 -0.10 0.29 0.42 -0.51 4.01 4.11 1pstM1 GLY 102 HA3 -0.07 0.00 0.44 -0.51 4.01 3.87 1pstM1 LEU 103 H -0.19 0.27 0.24 -0.55 8.37 8.15 1pstM1 LEU 103 HA -0.70 0.02 0.74 -0.75 4.35 3.66 1pstM1 LEU 103 HB2 -0.33 0.13 0.05 -0.04 1.64 1.45 1pstM1 LEU 103 HB3 -0.26 -0.05 -0.08 -0.04 1.64 1.21 1pstM1 LEU 103 HG -0.95 -0.02 -0.02 -0.04 1.64 0.61 1pstM1 LEU 103 HD13 -1.17 -0.01 -0.33 -0.04 0.93 -0.63 1pstM1 LEU 103 HD23 -0.39 -0.00 0.00 -0.04 0.89 0.46 1pstM1 SER 104 H -0.12 0.02 0.08 -0.55 8.46 7.89 1pstM1 SER 104 HA -0.26 -0.00 0.25 -0.75 4.49 3.72 1pstM1 SER 104 HB2 -0.06 0.09 -0.00 -0.04 3.95 3.94 1pstM1 SER 104 HB3 -0.23 -0.00 0.15 -0.04 3.93 3.81 1pstM1 PHE 105 H 0.13 0.09 -0.05 -0.55 8.34 7.96 1pstM1 PHE 105 HA 0.21 0.07 0.41 -0.75 4.62 4.56 1pstM1 PHE 105 HB2 0.07 -0.01 0.03 -0.04 3.15 3.19 1pstM1 PHE 105 HB3 0.07 -0.04 0.05 -0.04 3.06 3.11 1pstM1 PHE 105 HD2 0.05 0.02 0.02 -0.04 7.28 7.33 1pstM1 PHE 105 HE2 0.03 -0.00 -0.00 -0.04 7.38 7.37 1pstM1 PHE 105 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.26 1pstM1 ALA 106 H 0.36 0.76 0.29 -0.55 8.40 9.27 1pstM1 ALA 106 HA 0.19 -0.01 0.39 -0.75 4.34 4.15 1pstM1 ALA 106 HB3 0.19 0.01 0.01 -0.04 1.41 1.58 1pstM1 ALA 107 H 0.11 0.08 -0.03 -0.55 8.40 8.02 1pstM1 ALA 107 HA 0.08 0.21 0.70 -0.75 4.34 4.58 1pstM1 ALA 107 HB3 0.04 -0.02 -0.06 -0.04 1.41 1.33 1pstM1 PRO 108 HA 0.07 0.03 0.48 -0.51 4.44 4.51 1pstM1 PRO 108 HB2 0.05 0.07 -0.18 -0.04 2.28 2.19 1pstM1 PRO 108 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 1pstM1 PRO 108 HG2 0.05 0.05 0.03 -0.04 2.03 2.12 1pstM1 PRO 108 HG3 0.06 0.08 0.06 -0.04 2.03 2.19 1pstM1 PRO 108 HD2 0.07 0.15 0.22 -0.04 3.68 4.08 1pstM1 PRO 108 HD3 0.07 0.17 0.08 -0.04 3.65 3.93 1pstM1 LEU 109 H 0.09 0.18 0.11 -0.55 8.37 8.21 1pstM1 LEU 109 HA 0.06 -0.09 0.47 -0.75 4.35 4.03 1pstM1 LEU 109 HB2 0.17 0.04 0.19 -0.04 1.64 2.00 1pstM1 LEU 109 HB3 0.37 0.05 0.12 -0.04 1.64 2.14 1pstM1 LEU 109 HG 0.67 -0.03 0.03 -0.04 1.64 2.27 1pstM1 LEU 109 HD13 0.17 0.00 0.04 -0.04 0.93 1.11 1pstM1 LEU 109 HD23 0.23 0.03 0.02 -0.04 0.89 1.13 1pstM1 LYS 110 H 0.09 0.18 -0.06 -0.55 8.42 8.07 1pstM1 LYS 110 HA -0.21 0.12 0.80 -0.75 4.32 4.27 1pstM1 LYS 110 HB2 0.10 -0.02 0.13 -0.04 1.87 2.04 1pstM1 LYS 110 HB3 0.06 0.02 0.23 -0.04 1.79 2.06 1pstM1 LYS 110 HG2 0.20 0.03 0.03 -0.04 1.46 1.69 1pstM1 LYS 110 HG3 0.06 0.05 -0.01 -0.04 1.46 1.52 1pstM1 LYS 110 HD2 -0.14 -0.05 0.06 -0.04 1.69 1.52 1pstM1 LYS 110 HD3 0.32 -0.01 0.03 -0.04 1.68 1.98 1pstM1 LYS 110 HE2 0.53 0.03 0.03 -0.04 2.99 3.53 1pstM1 LYS 110 HE3 0.17 0.02 0.04 -0.04 2.99 3.18 1pstM1 GLU 111 H -0.10 0.10 0.09 -0.55 8.60 8.15 1pstM1 GLU 111 HA -0.02 0.03 0.19 -0.75 4.29 3.73 1pstM1 GLU 111 HB2 0.03 0.15 0.15 -0.04 2.09 2.38 1pstM1 GLU 111 HB3 0.02 -0.01 -0.16 -0.04 1.99 1.79 1pstM1 GLU 111 HG2 -0.00 -0.02 0.14 -0.04 2.34 2.41 1pstM1 GLU 111 HG3 0.06 0.00 0.08 -0.04 2.34 2.44 1pstM1 GLY 112 H -0.07 0.26 0.14 -0.55 8.43 8.22 1pstM1 GLY 112 HA2 -0.04 0.12 -0.01 -0.51 4.01 3.57 1pstM1 GLY 112 HA3 0.00 0.06 0.47 -0.51 4.01 4.02 1pstM1 GLY 113 H -0.01 0.60 -0.18 -0.55 8.43 8.30 1pstM1 GLY 113 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 1pstM1 GLY 113 HA3 0.04 -0.03 0.28 -0.51 4.01 3.79 1pstM1 LEU 114 H -0.33 0.46 0.05 -0.55 8.37 8.00 1pstM1 LEU 114 HA -0.19 -0.01 0.28 -0.75 4.35 3.68 1pstM1 LEU 114 HB2 -2.22 0.01 0.06 -0.04 1.64 -0.54 1pstM1 LEU 114 HB3 -2.08 0.01 0.09 -0.04 1.64 -0.37 1pstM1 LEU 114 HG -0.33 0.06 -0.02 -0.04 1.64 1.30 1pstM1 LEU 114 HD13 -0.75 0.00 0.06 -0.04 0.93 0.20 1pstM1 LEU 114 HD23 -0.22 0.05 0.01 -0.04 0.89 0.69 1pstM1 TRP 115 H 0.03 0.22 -0.30 -0.55 7.97 7.37 1pstM1 TRP 115 HA 0.07 -0.01 0.23 -0.75 4.62 4.15 1pstM1 TRP 115 HB2 -0.09 0.12 -0.13 -0.04 3.23 3.09 1pstM1 TRP 115 HB3 -0.11 0.10 0.03 -0.04 3.23 3.20 1pstM1 TRP 115 HD1 -0.07 0.08 -0.29 -0.04 7.22 6.90 1pstM1 TRP 115 HE1 -0.62 0.37 0.01 -0.04 10.20 9.92 1pstM1 TRP 115 HE3 -0.31 -0.01 -0.20 -0.04 7.59 7.04 1pstM1 TRP 115 HZ2 -0.21 0.05 -0.02 -0.04 7.44 7.21 1pstM1 TRP 115 HZ3 -1.10 -0.02 -0.03 -0.04 7.13 5.94 1pstM1 TRP 115 HH2 -0.16 0.13 0.03 -0.04 7.19 7.15 1pstM1 LEU 116 H 0.16 0.53 0.02 -0.55 8.37 8.53 1pstM1 LEU 116 HA -0.22 0.02 0.28 -0.75 4.35 3.68 1pstM1 LEU 116 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 1pstM1 LEU 116 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.55 1pstM1 LEU 116 HG 0.27 -0.03 0.02 -0.04 1.64 1.86 1pstM1 LEU 116 HD13 0.09 0.03 -0.17 -0.04 0.93 0.84 1pstM1 LEU 116 HD23 -0.56 0.01 -0.01 -0.04 0.89 0.30 1pstM1 ILE 117 H -0.03 0.66 -0.11 -0.55 8.25 8.22 1pstM1 ILE 117 HA -0.18 -0.02 0.42 -0.75 4.18 3.65 1pstM1 ILE 117 HB 0.07 0.20 0.08 -0.04 1.89 2.20 1pstM1 ILE 117 HG12 0.02 0.08 0.05 -0.04 1.49 1.59 1pstM1 ILE 117 HG13 0.10 -0.06 -0.04 -0.04 1.21 1.17 1pstM1 ILE 117 HG23 0.14 -0.02 -0.08 -0.04 0.93 0.92 1pstM1 ILE 117 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.78 1pstM1 ALA 118 H -0.04 0.69 0.07 -0.55 8.40 8.57 1pstM1 ALA 118 HA 0.20 -0.05 0.39 -0.75 4.34 4.12 1pstM1 ALA 118 HB3 -0.10 0.01 0.13 -0.04 1.41 1.42 1pstM1 SER 119 H -0.32 0.76 -0.16 -0.55 8.46 8.19 1pstM1 SER 119 HA -0.17 -0.05 0.32 -0.75 4.49 3.84 1pstM1 SER 119 HB2 -0.59 0.15 0.12 -0.04 3.95 3.58 1pstM1 SER 119 HB3 -0.53 -0.07 0.02 -0.04 3.93 3.30 1pstM1 PHE 120 H -0.12 0.57 -0.15 -0.55 8.34 8.10 1pstM1 PHE 120 HA -0.07 -0.02 0.44 -0.75 4.62 4.22 1pstM1 PHE 120 HB2 -0.24 0.07 0.17 -0.04 3.15 3.11 1pstM1 PHE 120 HB3 -0.61 0.22 0.26 -0.04 3.06 2.88 1pstM1 PHE 120 HD2 -0.30 0.02 0.03 -0.04 7.28 6.99 1pstM1 PHE 120 HE2 0.17 -0.02 -0.01 -0.04 7.38 7.48 1pstM1 PHE 120 HZ 0.13 -0.02 -0.01 -0.04 7.32 7.38 1pstM1 PHE 121 H -0.36 0.45 -0.07 -0.55 8.34 7.81 1pstM1 PHE 121 HA -0.22 -0.05 0.49 -0.75 4.62 4.09 1pstM1 PHE 121 HB2 0.17 0.12 0.25 -0.04 3.15 3.66 1pstM1 PHE 121 HB3 0.04 0.15 0.24 -0.04 3.06 3.45 1pstM1 PHE 121 HD2 0.02 -0.03 -0.05 -0.04 7.28 7.18 1pstM1 PHE 121 HE2 0.22 -0.02 -0.06 -0.04 7.38 7.47 1pstM1 PHE 121 HZ 0.17 -0.02 -0.02 -0.04 7.32 7.40 1pstM1 MET 122 H -0.02 0.57 -0.02 -0.55 8.47 8.45 1pstM1 MET 122 HA -0.47 -0.06 0.21 -0.75 4.52 3.45 1pstM1 MET 122 HB2 -1.22 0.03 0.09 -0.04 2.15 1.01 1pstM1 MET 122 HB3 -0.15 0.11 0.07 -0.04 2.03 2.01 1pstM1 MET 122 HG2 -0.28 -0.05 0.00 -0.04 2.63 2.26 1pstM1 MET 122 HG3 -1.41 -0.06 0.04 -0.04 2.56 1.09 1pstM1 MET 122 HE3 -0.25 -0.01 -0.03 -0.04 2.10 1.76 1pstM1 PHE 123 H 0.15 0.59 -0.34 -0.55 8.34 8.18 1pstM1 PHE 123 HA 0.61 -0.02 0.37 -0.75 4.62 4.83 1pstM1 PHE 123 HB2 0.01 0.14 0.11 -0.04 3.15 3.37 1pstM1 PHE 123 HB3 -0.02 0.10 0.22 -0.04 3.06 3.32 1pstM1 PHE 123 HD2 0.01 0.01 -0.01 -0.04 7.28 7.26 1pstM1 PHE 123 HE2 -0.13 -0.02 -0.01 -0.04 7.38 7.18 1pstM1 PHE 123 HZ -0.49 -0.01 -0.01 -0.04 7.32 6.77 1pstM1 VAL 124 H -0.03 0.66 0.06 -0.55 8.24 8.38 1pstM1 VAL 124 HA -0.02 -0.04 0.37 -0.75 4.13 3.68 1pstM1 VAL 124 HB -0.10 0.11 0.25 -0.04 2.12 2.34 1pstM1 VAL 124 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.87 1pstM1 VAL 124 HG23 -0.34 0.04 0.08 -0.04 0.95 0.69 1pstM1 ALA 125 H -0.03 0.79 -0.03 -0.55 8.40 8.59 1pstM1 ALA 125 HA 0.04 -0.06 0.30 -0.75 4.34 3.86 1pstM1 ALA 125 HB3 -0.13 0.01 -0.02 -0.04 1.41 1.22 1pstM1 VAL 126 H -0.23 0.53 -0.30 -0.55 8.24 7.69 1pstM1 VAL 126 HA -0.21 -0.03 0.33 -0.75 4.13 3.47 1pstM1 VAL 126 HB -0.97 0.19 0.18 -0.04 2.12 1.48 1pstM1 VAL 126 HG13 -1.29 -0.03 -0.05 -0.04 0.97 -0.44 1pstM1 VAL 126 HG23 -0.77 0.00 0.03 -0.04 0.95 0.17 1pstM1 TRP 127 H -0.06 0.64 0.04 -0.55 7.97 8.04 1pstM1 TRP 127 HA -0.03 -0.00 0.36 -0.75 4.62 4.19 1pstM1 TRP 127 HB2 -0.32 0.21 0.20 -0.04 3.23 3.29 1pstM1 TRP 127 HB3 -0.14 -0.07 0.05 -0.04 3.23 3.03 1pstM1 TRP 127 HD1 -1.17 0.15 0.05 -0.04 7.22 6.21 1pstM1 TRP 127 HE1 0.07 0.01 0.00 -0.04 10.20 10.25 1pstM1 TRP 127 HE3 -0.22 -0.07 0.07 -0.04 7.59 7.32 1pstM1 TRP 127 HZ2 -0.01 0.03 -0.03 -0.04 7.44 7.39 1pstM1 TRP 127 HZ3 -1.30 -0.02 -0.01 -0.04 7.13 5.75 1pstM1 TRP 127 HH2 -0.42 0.01 -0.03 -0.04 7.19 6.71 1pstM1 SER 128 H 0.17 0.73 -0.07 -0.55 8.46 8.75 1pstM1 SER 128 HA 0.20 -0.02 0.39 -0.75 4.49 4.30 1pstM1 SER 128 HB2 0.14 -0.11 0.07 -0.04 3.95 4.01 1pstM1 SER 128 HB3 0.13 0.00 0.06 -0.04 3.93 4.09 1pstM1 TRP 129 H 0.31 0.60 -0.14 -0.55 7.97 8.19 1pstM1 TRP 129 HA 0.02 -0.11 0.25 -0.75 4.62 4.02 1pstM1 TRP 129 HB2 -0.04 0.15 0.17 -0.04 3.23 3.47 1pstM1 TRP 129 HB3 0.05 0.15 0.09 -0.04 3.23 3.48 1pstM1 TRP 129 HD1 -0.29 0.03 -0.13 -0.04 7.22 6.79 1pstM1 TRP 129 HE1 -0.27 0.00 -0.01 -0.04 10.20 9.87 1pstM1 TRP 129 HE3 -0.03 0.00 0.01 -0.04 7.59 7.53 1pstM1 TRP 129 HZ2 -0.11 0.02 -0.01 -0.04 7.44 7.30 1pstM1 TRP 129 HZ3 -0.02 0.01 0.03 -0.04 7.13 7.10 1pstM1 TRP 129 HH2 -0.05 -0.01 -0.00 -0.04 7.19 7.08 1pstM1 TRP 130 H 0.41 0.49 -0.35 -0.55 7.97 7.98 1pstM1 TRP 130 HA 0.35 -0.03 0.51 -0.75 4.62 4.70 1pstM1 TRP 130 HB2 -0.25 -0.03 0.06 -0.04 3.23 2.97 1pstM1 TRP 130 HB3 0.07 0.27 0.24 -0.04 3.23 3.76 1pstM1 TRP 130 HD1 0.28 0.04 -0.03 -0.04 7.22 7.46 1pstM1 TRP 130 HE1 0.10 -0.02 -0.05 -0.04 10.20 10.20 1pstM1 TRP 130 HE3 -0.02 -0.04 -0.08 -0.04 7.59 7.41 1pstM1 TRP 130 HZ2 0.08 -0.02 -0.00 -0.04 7.44 7.46 1pstM1 TRP 130 HZ3 0.11 -0.10 -0.15 -0.04 7.13 6.95 1pstM1 TRP 130 HH2 0.13 0.13 0.08 -0.04 7.19 7.49 1pstM1 GLY 131 H 0.38 0.58 0.02 -0.55 8.43 8.87 1pstM1 GLY 131 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.83 1pstM1 GLY 131 HA3 0.11 0.06 0.39 -0.51 4.01 4.06 1pstM1 ARG 132 H -0.12 0.63 -0.14 -0.55 8.46 8.28 1pstM1 ARG 132 HA -0.24 -0.06 0.36 -0.75 4.34 3.64 1pstM1 ARG 132 HB2 -0.36 0.00 0.01 -0.04 1.90 1.51 1pstM1 ARG 132 HB3 -0.79 0.26 0.15 -0.04 1.80 1.37 1pstM1 ARG 132 HG2 -0.68 0.02 -0.11 -0.04 1.67 0.85 1pstM1 ARG 132 HG3 -0.38 -0.08 -0.00 -0.04 1.67 1.17 1pstM1 ARG 132 HD2 -0.58 0.00 -0.14 -0.04 3.22 2.46 1pstM1 ARG 132 HD3 -1.95 0.07 -0.03 -0.04 3.22 1.27 1pstM1 THR 133 H -0.40 0.56 -0.12 -0.55 8.28 7.78 1pstM1 THR 133 HA -0.33 -0.06 0.24 -0.75 4.39 3.48 1pstM1 THR 133 HB -0.25 0.16 0.13 -0.04 4.32 4.32 1pstM1 THR 133 HG23 -0.17 -0.04 -0.06 -0.04 1.22 0.92 1pstM1 TYR 134 H -0.35 0.49 -0.36 -0.55 8.29 7.52 1pstM1 TYR 134 HA -0.34 -0.01 0.56 -0.75 4.56 4.02 1pstM1 TYR 134 HB2 -0.66 0.06 0.13 -0.04 3.06 2.55 1pstM1 TYR 134 HB3 -0.27 0.07 0.19 -0.04 2.98 2.93 1pstM1 TYR 134 HD2 -0.24 0.04 -0.06 -0.04 7.15 6.84 1pstM1 TYR 134 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 1pstM1 LEU 135 H -0.11 0.61 0.16 -0.55 8.37 8.48 1pstM1 LEU 135 HA -0.06 -0.02 0.40 -0.75 4.35 3.92 1pstM1 LEU 135 HB2 -0.14 0.17 0.26 -0.04 1.64 1.88 1pstM1 LEU 135 HB3 -0.17 -0.05 0.01 -0.04 1.64 1.39 1pstM1 LEU 135 HG -0.04 -0.04 0.04 -0.04 1.64 1.56 1pstM1 LEU 135 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 1pstM1 LEU 135 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1pstM1 ARG 136 H -0.28 0.75 0.04 -0.55 8.46 8.41 1pstM1 ARG 136 HA -0.34 0.00 0.33 -0.75 4.34 3.58 1pstM1 ARG 136 HB2 -0.29 0.06 -0.05 -0.04 1.90 1.58 1pstM1 ARG 136 HB3 -0.27 0.01 -0.01 -0.04 1.80 1.49 1pstM1 ARG 136 HG2 -0.38 0.03 0.04 -0.04 1.67 1.33 1pstM1 ARG 136 HG3 -0.38 -0.03 -0.11 -0.04 1.67 1.11 1pstM1 ARG 136 HD2 -0.53 -0.09 -0.04 -0.04 3.22 2.53 1pstM1 ARG 136 HD3 -0.33 -0.00 -0.02 -0.04 3.22 2.83 1pstM1 ALA 137 H -0.28 0.31 -0.59 -0.55 8.40 7.30 1pstM1 ALA 137 HA -0.19 0.09 0.50 -0.75 4.34 3.99 1pstM1 ALA 137 HB3 -0.30 0.06 0.01 -0.04 1.41 1.13 1pstM1 GLN 138 H -0.28 0.55 0.03 -0.55 8.47 8.23 1pstM1 GLN 138 HA -0.17 -0.05 0.39 -0.75 4.36 3.77 1pstM1 GLN 138 HB2 -0.16 0.02 0.11 -0.04 2.15 2.08 1pstM1 GLN 138 HB3 -0.10 0.10 0.24 -0.04 2.02 2.22 1pstM1 GLN 138 HG2 -0.04 0.01 -0.23 -0.04 2.40 2.11 1pstM1 GLN 138 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.31 1pstM1 GLN 138 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 1pstM1 GLN 138 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1pstM1 ALA 139 H -0.14 0.57 -0.04 -0.55 8.40 8.25 1pstM1 ALA 139 HA -0.07 0.01 0.38 -0.75 4.34 3.91 1pstM1 ALA 139 HB3 -0.13 -0.01 0.08 -0.04 1.41 1.31 1pstM1 LEU 140 H -0.12 0.29 -0.37 -0.55 8.37 7.62 1pstM1 LEU 140 HA -0.06 0.15 0.85 -0.75 4.35 4.53 1pstM1 LEU 140 HB2 -0.10 -0.03 0.13 -0.04 1.64 1.60 1pstM1 LEU 140 HB3 -0.07 0.03 0.22 -0.04 1.64 1.78 1pstM1 LEU 140 HG -0.13 0.25 0.10 -0.04 1.64 1.83 1pstM1 LEU 140 HD13 -0.09 -0.03 0.03 -0.04 0.93 0.80 1pstM1 LEU 140 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.66 1pstM1 GLY 141 H -0.08 0.45 -0.50 -0.55 8.43 7.75 1pstM1 GLY 141 HA2 -0.06 0.04 0.31 -0.51 4.01 3.79 1pstM1 GLY 141 HA3 -0.05 -0.01 0.38 -0.51 4.01 3.83 1pstM1 MET 142 H -0.11 0.52 -0.13 -0.55 8.47 8.20 1pstM1 MET 142 HA -0.07 0.12 0.30 -0.75 4.52 4.12 1pstM1 MET 142 HB2 -0.13 -0.12 0.08 -0.04 2.15 1.93 1pstM1 MET 142 HB3 -0.09 -0.04 0.02 -0.04 2.03 1.87 1pstM1 MET 142 HG2 -0.10 0.02 -0.13 -0.04 2.63 2.38 1pstM1 MET 142 HG3 -0.12 -0.08 0.05 -0.04 2.56 2.38 1pstM1 MET 142 HE3 -0.09 -0.03 0.01 -0.04 2.10 1.95 1pstM1 GLY 143 H -0.15 0.06 -0.20 -0.55 8.43 7.59 1pstM1 GLY 143 HA2 -0.13 -0.06 0.35 -0.51 4.01 3.67 1pstM1 GLY 143 HA3 -0.04 0.25 0.85 -0.51 4.01 4.56 1pstM1 LYS 144 H -0.16 0.16 0.08 -0.55 8.42 7.95 1pstM1 LYS 144 HA -0.28 0.03 0.22 -0.75 4.32 3.54 1pstM1 LYS 144 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 1pstM1 LYS 144 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 1pstM1 LYS 144 HG2 0.23 -0.06 -0.45 -0.04 1.46 1.14 1pstM1 LYS 144 HG3 0.19 0.07 -0.09 -0.04 1.46 1.59 1pstM1 LYS 144 HD2 0.35 -0.00 0.01 -0.04 1.69 2.00 1pstM1 LYS 144 HD3 0.16 -0.02 -0.03 -0.04 1.68 1.75 1pstM1 LYS 144 HE2 0.36 0.25 0.12 -0.04 2.99 3.68 1pstM1 LYS 144 HE3 0.11 -0.01 0.02 -0.04 2.99 3.06 1pstM1 HIS 145 H -0.09 0.28 -0.27 -0.55 8.41 7.79 1pstM1 HIS 145 HA -0.09 -0.02 0.12 -0.75 4.63 3.89 1pstM1 HIS 145 HB2 -0.22 0.10 0.10 -0.04 3.26 3.20 1pstM1 HIS 145 HB3 -0.39 -0.01 -0.04 -0.04 3.20 2.71 1pstM1 HIS 145 HD2 -1.52 -0.05 0.02 -0.04 6.97 5.38 1pstM1 HIS 145 HE1 -0.09 0.04 -0.01 -0.04 7.75 7.64 1pstM1 THR 146 H -0.05 0.21 -0.12 -0.55 8.28 7.77 1pstM1 THR 146 HA -0.04 0.03 0.57 -0.75 4.39 4.20 1pstM1 THR 146 HB -0.09 0.03 0.10 -0.04 4.32 4.32 1pstM1 THR 146 HG23 -0.14 0.02 0.02 -0.04 1.22 1.09 1pstM1 ALA 147 H -0.07 0.33 -0.08 -0.55 8.40 8.03 1pstM1 ALA 147 HA 0.22 -0.01 0.43 -0.75 4.34 4.22 1pstM1 ALA 147 HB3 -0.64 -0.00 0.01 -0.04 1.41 0.73 1pstM1 TRP 148 H 0.28 0.31 -1.01 -0.55 7.97 7.01 1pstM1 TRP 148 HA 0.12 0.09 0.53 -0.75 4.62 4.60 1pstM1 TRP 148 HB2 -0.09 -0.04 -0.14 -0.04 3.23 2.92 1pstM1 TRP 148 HB3 -0.06 0.34 0.16 -0.04 3.23 3.63 1pstM1 TRP 148 HD1 -0.19 -0.02 -0.20 -0.04 7.22 6.77 1pstM1 TRP 148 HE1 -0.99 -0.01 -0.04 -0.04 10.20 9.12 1pstM1 TRP 148 HE3 -0.38 -0.05 -0.10 -0.04 7.59 7.02 1pstM1 TRP 148 HZ2 -1.23 0.01 -0.01 -0.04 7.44 6.18 1pstM1 TRP 148 HZ3 -0.26 0.00 -0.03 -0.04 7.13 6.80 1pstM1 TRP 148 HH2 0.07 0.01 -0.01 -0.04 7.19 7.22 1pstM1 ALA 149 H 0.21 0.51 0.20 -0.55 8.40 8.78 1pstM1 ALA 149 HA 0.23 -0.02 0.30 -0.75 4.34 4.09 1pstM1 ALA 149 HB3 0.02 0.04 0.25 -0.04 1.41 1.68 1pstM1 PHE 150 H 0.36 0.63 0.15 -0.55 8.34 8.93 1pstM1 PHE 150 HA 0.10 -0.01 0.35 -0.75 4.62 4.30 1pstM1 PHE 150 HB2 0.11 0.06 0.12 -0.04 3.15 3.40 1pstM1 PHE 150 HB3 0.29 0.00 0.06 -0.04 3.06 3.37 1pstM1 PHE 150 HD2 0.14 -0.02 0.04 -0.04 7.28 7.40 1pstM1 PHE 150 HE2 0.02 0.02 -0.12 -0.04 7.38 7.26 1pstM1 PHE 150 HZ -0.20 0.03 -0.04 -0.04 7.32 7.06 1pstM1 LEU 151 H 0.35 0.52 -0.36 -0.55 8.37 8.33 1pstM1 LEU 151 HA -0.20 -0.00 0.42 -0.75 4.35 3.81 1pstM1 LEU 151 HB2 0.15 0.30 0.07 -0.04 1.64 2.12 1pstM1 LEU 151 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.44 1pstM1 LEU 151 HG -0.46 0.01 -0.03 -0.04 1.64 1.12 1pstM1 LEU 151 HD13 -0.10 0.00 -0.01 -0.04 0.93 0.78 1pstM1 LEU 151 HD23 -0.43 -0.02 0.00 -0.04 0.89 0.40 1pstM1 SER 152 H 0.14 0.47 -0.04 -0.55 8.46 8.49 1pstM1 SER 152 HA 0.17 0.07 0.44 -0.75 4.49 4.41 1pstM1 SER 152 HB2 0.19 -0.06 0.04 -0.04 3.95 4.08 1pstM1 SER 152 HB3 0.11 -0.00 0.11 -0.04 3.93 4.10 1pstM1 ALA 153 H 0.15 0.28 -0.20 -0.55 8.40 8.08 1pstM1 ALA 153 HA 0.15 -0.00 0.36 -0.75 4.34 4.09 1pstM1 ALA 153 HB3 0.17 0.05 0.11 -0.04 1.41 1.70 1pstM1 ILE 154 H -0.17 0.58 -0.02 -0.55 8.25 8.09 1pstM1 ILE 154 HA -0.01 -0.01 0.41 -0.75 4.18 3.82 1pstM1 ILE 154 HB -0.44 0.07 0.17 -0.04 1.89 1.65 1pstM1 ILE 154 HG12 -0.88 -0.03 0.01 -0.04 1.49 0.55 1pstM1 ILE 154 HG13 -1.31 0.03 0.00 -0.04 1.21 -0.10 1pstM1 ILE 154 HG23 -0.34 -0.01 -0.10 -0.04 0.93 0.45 1pstM1 ILE 154 HD13 -1.52 -0.00 -0.09 -0.04 0.88 -0.77 1pstM1 TRP 155 H 0.27 0.53 -0.30 -0.55 7.97 7.91 1pstM1 TRP 155 HA 0.08 -0.03 0.42 -0.75 4.62 4.34 1pstM1 TRP 155 HB2 0.03 -0.01 0.11 -0.04 3.23 3.32 1pstM1 TRP 155 HB3 0.04 0.24 0.25 -0.04 3.23 3.72 1pstM1 TRP 155 HD1 0.05 0.17 0.06 -0.04 7.22 7.46 1pstM1 TRP 155 HE1 0.00 0.23 0.15 -0.04 10.20 10.54 1pstM1 TRP 155 HE3 0.06 -0.02 0.01 -0.04 7.59 7.60 1pstM1 TRP 155 HZ2 -0.04 -0.01 -0.14 -0.04 7.44 7.20 1pstM1 TRP 155 HZ3 0.04 0.00 -0.03 -0.04 7.13 7.09 1pstM1 TRP 155 HH2 -0.00 0.03 -0.06 -0.04 7.19 7.12 1pstM1 LEU 156 H 0.20 0.52 0.00 -0.55 8.37 8.55 1pstM1 LEU 156 HA -0.28 0.00 0.47 -0.75 4.35 3.78 1pstM1 LEU 156 HB2 0.08 0.04 0.21 -0.04 1.64 1.93 1pstM1 LEU 156 HB3 0.11 0.07 0.18 -0.04 1.64 1.95 1pstM1 LEU 156 HG 0.03 0.02 -0.14 -0.04 1.64 1.50 1pstM1 LEU 156 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1pstM1 LEU 156 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 1pstM1 TRP 157 H 0.26 0.53 -0.13 -0.55 7.97 8.08 1pstM1 TRP 157 HA -0.04 0.02 0.40 -0.75 4.62 4.24 1pstM1 TRP 157 HB2 -0.06 -0.01 0.09 -0.04 3.23 3.21 1pstM1 TRP 157 HB3 -0.09 0.11 0.21 -0.04 3.23 3.42 1pstM1 TRP 157 HD1 -0.05 0.00 -0.01 -0.04 7.22 7.12 1pstM1 TRP 157 HE1 -0.11 0.00 -0.07 -0.04 10.20 9.98 1pstM1 TRP 157 HE3 -0.21 0.12 0.09 -0.04 7.59 7.55 1pstM1 TRP 157 HZ2 -0.06 0.02 -0.28 -0.04 7.44 7.08 1pstM1 TRP 157 HZ3 -0.33 -0.03 0.00 -0.04 7.13 6.73 1pstM1 TRP 157 HH2 -0.01 0.01 0.09 -0.04 7.19 7.24 1pstM1 MET 158 H 0.15 0.73 -0.03 -0.55 8.47 8.77 1pstM1 MET 158 HA -0.38 -0.05 0.32 -0.75 4.52 3.66 1pstM1 MET 158 HB2 0.17 0.16 0.21 -0.04 2.15 2.65 1pstM1 MET 158 HB3 0.16 -0.11 0.04 -0.04 2.03 2.08 1pstM1 MET 158 HG2 0.40 0.09 0.09 -0.04 2.63 3.16 1pstM1 MET 158 HG3 0.49 -0.04 -0.00 -0.04 2.56 2.96 1pstM1 MET 158 HE3 0.26 -0.00 0.01 -0.04 2.10 2.33 1pstM1 VAL 159 H -0.26 0.65 -0.08 -0.55 8.24 8.00 1pstM1 VAL 159 HA -0.19 -0.09 0.56 -0.75 4.13 3.65 1pstM1 VAL 159 HB -0.34 -0.01 0.05 -0.04 2.12 1.79 1pstM1 VAL 159 HG13 -1.14 0.05 0.03 -0.04 0.97 -0.13 1pstM1 VAL 159 HG23 -0.43 0.04 0.17 -0.04 0.95 0.69 1pstM1 LEU 160 H -0.15 0.61 -0.02 -0.55 8.37 8.27 1pstM1 LEU 160 HA -0.03 0.09 0.33 -0.75 4.35 3.98 1pstM1 LEU 160 HB2 -0.11 0.09 0.16 -0.04 1.64 1.73 1pstM1 LEU 160 HB3 -0.21 -0.06 0.09 -0.04 1.64 1.42 1pstM1 LEU 160 HG -0.09 -0.00 0.06 -0.04 1.64 1.57 1pstM1 LEU 160 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 1pstM1 LEU 160 HD23 -0.02 0.00 0.00 -0.04 0.89 0.83 1pstM1 GLY 161 H -0.14 0.13 -0.36 -0.55 8.43 7.51 1pstM1 GLY 161 HA2 0.09 0.20 1.10 -0.51 4.01 4.89 1pstM1 GLY 161 HA3 -0.08 -0.04 0.25 -0.51 4.01 3.63 1pstM1 PHE 162 H 0.04 0.35 0.14 -0.55 8.34 8.32 1pstM1 PHE 162 HA 0.34 0.18 0.76 -0.75 4.62 5.14 1pstM1 PHE 162 HB2 -0.17 -0.03 0.05 -0.04 3.15 2.95 1pstM1 PHE 162 HB3 -0.05 -0.02 0.27 -0.04 3.06 3.22 1pstM1 PHE 162 HD2 0.00 0.01 -0.01 -0.04 7.28 7.24 1pstM1 PHE 162 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1pstM1 PHE 162 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.24 1pstM1 ILE 163 H 0.14 0.47 0.25 -0.55 8.25 8.56 1pstM1 ILE 163 HA -0.14 -0.01 0.14 -0.75 4.18 3.42 1pstM1 ILE 163 HB -0.03 0.04 0.09 -0.04 1.89 1.95 1pstM1 ILE 163 HG12 0.27 -0.03 0.01 -0.04 1.49 1.70 1pstM1 ILE 163 HG13 0.26 0.03 0.08 -0.04 1.21 1.54 1pstM1 ILE 163 HG23 0.03 -0.00 -0.03 -0.04 0.93 0.88 1pstM1 ILE 163 HD13 0.17 -0.01 -0.09 -0.04 0.88 0.92 1pstM1 ARG 164 H -0.03 0.49 0.04 -0.55 8.46 8.41 1pstM1 ARG 164 HA -0.03 0.01 0.55 -0.75 4.34 4.12 1pstM1 ARG 164 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 1pstM1 ARG 164 HB3 0.07 0.16 0.03 -0.04 1.80 2.02 1pstM1 ARG 164 HG2 0.08 -0.02 -0.22 -0.04 1.67 1.48 1pstM1 ARG 164 HG3 0.03 -0.06 -0.04 -0.04 1.67 1.55 1pstM1 ARG 164 HD2 0.10 0.07 -0.23 -0.04 3.22 3.12 1pstM1 ARG 164 HD3 0.21 0.01 -0.10 -0.04 3.22 3.30 1pstM1 PRO 165 HA -0.06 0.02 0.28 -0.51 4.44 4.17 1pstM1 PRO 165 HB2 0.17 0.10 -0.11 -0.04 2.28 2.39 1pstM1 PRO 165 HB3 0.10 0.00 -0.03 -0.04 2.02 2.05 1pstM1 PRO 165 HG2 0.26 0.11 -0.15 -0.04 2.03 2.22 1pstM1 PRO 165 HG3 0.15 -0.00 -0.57 -0.04 2.03 1.57 1pstM1 PRO 165 HD2 0.09 0.01 -0.70 -0.04 3.68 3.04 1pstM1 PRO 165 HD3 0.10 0.19 -0.18 -0.04 3.65 3.71 1pstM1 ILE 166 H -0.27 0.44 -0.47 -0.55 8.25 7.41 1pstM1 ILE 166 HA -0.52 0.00 0.69 -0.75 4.18 3.60 1pstM1 ILE 166 HB -0.36 -0.08 0.04 -0.04 1.89 1.45 1pstM1 ILE 166 HG12 -0.37 0.10 -0.03 -0.04 1.49 1.14 1pstM1 ILE 166 HG13 -0.22 0.09 -0.01 -0.04 1.21 1.03 1pstM1 ILE 166 HG23 -0.81 0.06 -0.06 -0.04 0.93 0.08 1pstM1 ILE 166 HD13 -0.36 -0.04 -0.06 -0.04 0.88 0.38 1pstM1 LEU 167 H -0.14 0.72 0.16 -0.55 8.37 8.56 1pstM1 LEU 167 HA -0.09 -0.06 0.38 -0.75 4.35 3.82 1pstM1 LEU 167 HB2 -0.05 0.11 0.26 -0.04 1.64 1.92 1pstM1 LEU 167 HB3 -0.04 -0.04 0.09 -0.04 1.64 1.61 1pstM1 LEU 167 HG -0.05 0.03 0.08 -0.04 1.64 1.66 1pstM1 LEU 167 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1pstM1 LEU 167 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.84 1pstM1 MET 168 H -0.12 0.30 -0.63 -0.55 8.47 7.47 1pstM1 MET 168 HA -0.06 0.15 0.78 -0.75 4.52 4.63 1pstM1 MET 168 HB2 -0.07 0.03 -0.06 -0.04 2.15 2.01 1pstM1 MET 168 HB3 -0.04 -0.07 0.06 -0.04 2.03 1.94 1pstM1 MET 168 HG2 -0.01 0.06 -0.26 -0.04 2.63 2.38 1pstM1 MET 168 HG3 0.03 -0.01 -0.16 -0.04 2.56 2.38 1pstM1 MET 168 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 1pstM1 GLY 169 H -0.19 0.56 -0.22 -0.55 8.43 8.04 1pstM1 GLY 169 HA2 -0.21 -0.03 0.35 -0.51 4.01 3.60 1pstM1 GLY 169 HA3 -0.14 0.01 0.38 -0.51 4.01 3.74 1pstM1 SER 170 H -0.24 0.51 -0.27 -0.55 8.46 7.91 1pstM1 SER 170 HA -0.28 -0.06 0.12 -0.75 4.49 3.52 1pstM1 SER 170 HB2 -0.10 0.12 -0.16 -0.04 3.95 3.77 1pstM1 SER 170 HB3 -0.10 -0.13 -0.12 -0.04 3.93 3.53 1pstM1 TRP 171 H -0.23 0.44 0.18 -0.55 7.97 7.81 1pstM1 TRP 171 HA -0.13 0.10 0.35 -0.75 4.62 4.19 1pstM1 TRP 171 HB2 -0.18 0.09 0.14 -0.04 3.23 3.23 1pstM1 TRP 171 HB3 -0.44 -0.03 0.05 -0.04 3.23 2.76 1pstM1 TRP 171 HD1 0.00 0.02 -0.05 -0.04 7.22 7.15 1pstM1 TRP 171 HE1 0.07 0.07 0.05 -0.04 10.20 10.35 1pstM1 TRP 171 HE3 0.08 0.06 0.05 -0.04 7.59 7.74 1pstM1 TRP 171 HZ2 0.04 -0.04 -0.00 -0.04 7.44 7.40 1pstM1 TRP 171 HZ3 -0.01 0.19 0.16 -0.04 7.13 7.42 1pstM1 TRP 171 HH2 -0.23 -0.07 -0.01 -0.04 7.19 6.84 1pstM1 SER 172 H -0.07 0.06 -0.37 -0.55 8.46 7.54 1pstM1 SER 172 HA -0.18 0.04 0.28 -0.75 4.49 3.88 1pstM1 SER 172 HB2 -0.07 -0.01 -0.03 -0.04 3.95 3.79 1pstM1 SER 172 HB3 -0.14 0.16 0.06 -0.04 3.93 3.98 1pstM1 GLU 173 H 0.01 0.35 -0.41 -0.55 8.60 8.01 1pstM1 GLU 173 HA 0.21 0.08 0.55 -0.75 4.29 4.38 1pstM1 GLU 173 HB2 0.06 0.10 0.01 -0.04 2.09 2.21 1pstM1 GLU 173 HB3 0.18 -0.01 0.05 -0.04 1.99 2.17 1pstM1 GLU 173 HG2 0.01 -0.07 -0.07 -0.04 2.34 2.17 1pstM1 GLU 173 HG3 0.04 -0.00 -0.05 -0.04 2.34 2.28 1pstM1 ALA 174 H -0.01 0.23 -0.55 -0.55 8.40 7.53 1pstM1 ALA 174 HA 0.08 0.31 0.90 -0.75 4.34 4.88 1pstM1 ALA 174 HB3 0.09 -0.03 0.12 -0.04 1.41 1.55 1pstM1 VAL 175 H -0.24 0.13 0.19 -0.55 8.24 7.77 1pstM1 VAL 175 HA -1.34 0.11 0.41 -0.75 4.13 2.55 1pstM1 VAL 175 HB -0.37 -0.03 0.05 -0.04 2.12 1.73 1pstM1 VAL 175 HG13 -0.84 -0.01 0.06 -0.04 0.97 0.14 1pstM1 VAL 175 HG23 -0.82 0.02 0.05 -0.04 0.95 0.15 1pstM1 PRO 176 HA -0.02 0.24 0.74 -0.51 4.44 4.89 1pstM1 PRO 176 HB2 0.09 -0.12 -0.22 -0.04 2.28 1.99 1pstM1 PRO 176 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1pstM1 PRO 176 HG2 0.04 -0.08 -0.17 -0.04 2.03 1.78 1pstM1 PRO 176 HG3 0.11 0.03 -0.06 -0.04 2.03 2.08 1pstM1 PRO 176 HD2 -0.60 0.04 0.24 -0.04 3.68 3.32 1pstM1 PRO 176 HD3 -0.13 0.28 0.18 -0.04 3.65 3.94 1pstM1 TYR 177 H 0.20 0.59 0.17 -0.55 8.29 8.70 1pstM1 TYR 177 HA 0.11 0.14 0.77 -0.75 4.56 4.83 1pstM1 TYR 177 HB2 0.08 -0.04 0.22 -0.04 3.06 3.28 1pstM1 TYR 177 HB3 -0.03 -0.03 0.05 -0.04 2.98 2.93 1pstM1 TYR 177 HD2 0.14 -0.02 -0.04 -0.04 7.15 7.20 1pstM1 TYR 177 HE2 -0.48 -0.00 -0.06 -0.04 6.85 6.27 1pstM1 GLY 178 H 0.15 0.43 0.02 -0.55 8.43 8.48 1pstM1 GLY 178 HA2 0.31 0.10 0.33 -0.51 4.01 4.24 1pstM1 GLY 178 HA3 0.20 0.10 0.31 -0.51 4.01 4.12 1pstM1 ILE 179 H -0.03 0.30 0.18 -0.55 8.25 8.15 1pstM1 ILE 179 HA -0.04 0.07 0.39 -0.75 4.18 3.85 1pstM1 ILE 179 HB -0.66 -0.03 0.33 -0.04 1.89 1.50 1pstM1 ILE 179 HG12 -0.28 0.07 0.08 -0.04 1.49 1.31 1pstM1 ILE 179 HG13 -0.94 0.00 0.01 -0.04 1.21 0.25 1pstM1 ILE 179 HG23 -0.62 0.00 -0.04 -0.04 0.93 0.23 1pstM1 ILE 179 HD13 -0.18 -0.00 -0.04 -0.04 0.88 0.61 1pstM1 PHE 180 H -0.02 0.50 0.20 -0.55 8.34 8.46 1pstM1 PHE 180 HA -0.00 0.02 0.35 -0.75 4.62 4.24 1pstM1 PHE 180 HB2 -0.16 0.27 0.01 -0.04 3.15 3.23 1pstM1 PHE 180 HB3 -0.06 0.01 -0.05 -0.04 3.06 2.93 1pstM1 PHE 180 HD2 -0.36 0.00 -0.12 -0.04 7.28 6.76 1pstM1 PHE 180 HE2 -0.17 0.02 -0.03 -0.04 7.38 7.16 1pstM1 PHE 180 HZ -0.06 0.02 -0.01 -0.04 7.32 7.22 1pstM1 SER 181 H 0.18 0.22 -0.25 -0.55 8.46 8.06 1pstM1 SER 181 HA 0.16 0.02 0.31 -0.75 4.49 4.23 1pstM1 SER 181 HB2 0.16 -0.00 -0.11 -0.04 3.95 3.96 1pstM1 SER 181 HB3 0.15 0.02 -0.10 -0.04 3.93 3.95 1pstM1 HIS 182 H 0.31 0.48 -0.29 -0.55 8.41 8.36 1pstM1 HIS 182 HA 0.12 0.02 0.42 -0.75 4.63 4.43 1pstM1 HIS 182 HB2 -0.00 -0.00 0.12 -0.04 3.26 3.34 1pstM1 HIS 182 HB3 0.06 0.18 0.19 -0.04 3.20 3.58 1pstM1 HIS 182 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.94 1pstM1 HIS 182 HE1 0.06 -0.06 0.01 -0.04 7.75 7.71 1pstM1 LEU 183 H 0.05 0.34 -0.08 -0.55 8.37 8.14 1pstM1 LEU 183 HA -0.21 0.01 0.35 -0.75 4.35 3.74 1pstM1 LEU 183 HB2 -0.03 0.12 0.06 -0.04 1.64 1.75 1pstM1 LEU 183 HB3 -0.06 -0.06 0.04 -0.04 1.64 1.53 1pstM1 LEU 183 HG 0.15 0.19 0.07 -0.04 1.64 2.02 1pstM1 LEU 183 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 1pstM1 LEU 183 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.75 1pstM1 ASP 184 H 0.08 0.44 -0.32 -0.55 8.40 8.05 1pstM1 ASP 184 HA 0.01 0.02 0.70 -0.75 4.63 4.62 1pstM1 ASP 184 HB2 0.11 0.14 0.17 -0.04 2.71 3.08 1pstM1 ASP 184 HB3 0.05 -0.05 0.04 -0.04 2.70 2.69 1pstM1 TRP 185 H 0.30 0.73 0.17 -0.55 7.97 8.63 1pstM1 TRP 185 HA 0.05 -0.01 0.35 -0.75 4.62 4.25 1pstM1 TRP 185 HB2 0.05 0.05 0.16 -0.04 3.23 3.45 1pstM1 TRP 185 HB3 0.04 0.03 0.20 -0.04 3.23 3.46 1pstM1 TRP 185 HD1 0.02 -0.05 0.04 -0.04 7.22 7.19 1pstM1 TRP 185 HE1 0.03 0.20 -0.19 -0.04 10.20 10.19 1pstM1 TRP 185 HE3 -0.06 -0.02 -0.27 -0.04 7.59 7.19 1pstM1 TRP 185 HZ2 0.05 0.39 -0.12 -0.04 7.44 7.71 1pstM1 TRP 185 HZ3 -0.42 -0.07 -0.05 -0.04 7.13 6.55 1pstM1 TRP 185 HH2 -0.36 0.02 0.00 -0.04 7.19 6.82 1pstM1 THR 186 H 0.31 0.54 -0.23 -0.55 8.28 8.36 1pstM1 THR 186 HA 0.16 0.02 0.40 -0.75 4.39 4.21 1pstM1 THR 186 HB 0.05 0.12 0.07 -0.04 4.32 4.52 1pstM1 THR 186 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 1pstM1 ASN 187 H 0.03 0.39 -0.27 -0.55 8.53 8.14 1pstM1 ASN 187 HA -0.02 -0.02 0.52 -0.75 4.76 4.49 1pstM1 ASN 187 HB2 -0.02 0.05 0.19 -0.04 2.88 3.06 1pstM1 ASN 187 HB3 -0.01 0.13 0.30 -0.04 2.79 3.16 1pstM1 ASN 187 HD21 -0.03 -0.05 -0.09 -0.04 7.03 6.81 1pstM1 ASN 187 HD22 -0.03 0.05 -0.18 -0.04 7.74 7.54 1pstM1 ASN 188 H -0.03 0.60 0.08 -0.55 8.53 8.63 1pstM1 ASN 188 HA -0.07 -0.07 0.45 -0.75 4.76 4.32 1pstM1 ASN 188 HB2 -0.10 0.11 0.09 -0.04 2.88 2.94 1pstM1 ASN 188 HB3 -0.14 0.02 -0.04 -0.04 2.79 2.59 1pstM1 ASN 188 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.93 1pstM1 ASN 188 HD22 -0.08 0.03 0.00 -0.04 7.74 7.66 1pstM1 PHE 189 H -0.14 0.69 -0.19 -0.55 8.34 8.14 1pstM1 PHE 189 HA -0.21 0.04 0.32 -0.75 4.62 4.01 1pstM1 PHE 189 HB2 -1.01 0.12 0.09 -0.04 3.15 2.31 1pstM1 PHE 189 HB3 -0.31 0.04 0.07 -0.04 3.06 2.83 1pstM1 PHE 189 HD2 -0.42 -0.03 -0.10 -0.04 7.28 6.69 1pstM1 PHE 189 HE2 -0.08 -0.03 0.02 -0.04 7.38 7.25 1pstM1 PHE 189 HZ -0.16 0.09 0.11 -0.04 7.32 7.32 1pstM1 SER 190 H 0.04 0.42 -0.36 -0.55 8.46 8.01 1pstM1 SER 190 HA 0.06 -0.05 0.47 -0.75 4.49 4.21 1pstM1 SER 190 HB2 -0.03 0.08 0.18 -0.04 3.95 4.14 1pstM1 SER 190 HB3 -0.04 0.33 0.31 -0.04 3.93 4.49 1pstM1 LEU 191 H -0.05 0.49 0.08 -0.55 8.37 8.35 1pstM1 LEU 191 HA -0.04 -0.10 0.42 -0.75 4.35 3.87 1pstM1 LEU 191 HB2 -0.08 0.18 0.28 -0.04 1.64 1.99 1pstM1 LEU 191 HB3 -0.08 -0.00 0.03 -0.04 1.64 1.55 1pstM1 LEU 191 HG -0.04 -0.04 0.06 -0.04 1.64 1.58 1pstM1 LEU 191 HD13 -0.04 0.02 0.02 -0.04 0.93 0.90 1pstM1 LEU 191 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.79 1pstM1 VAL 192 H -0.18 0.72 -0.08 -0.55 8.24 8.15 1pstM1 VAL 192 HA -0.20 0.03 0.50 -0.75 4.13 3.70 1pstM1 VAL 192 HB -0.36 -0.01 0.18 -0.04 2.12 1.90 1pstM1 VAL 192 HG13 -0.16 -0.01 0.01 -0.04 0.97 0.77 1pstM1 VAL 192 HG23 -0.51 0.07 -0.10 -0.04 0.95 0.38 1pstM1 HIS 193 H -0.09 0.43 -0.57 -0.55 8.41 7.63 1pstM1 HIS 193 HA -0.13 0.41 0.76 -0.75 4.63 4.92 1pstM1 HIS 193 HB2 -0.14 0.08 0.14 -0.04 3.26 3.29 1pstM1 HIS 193 HB3 0.09 -0.18 0.13 -0.04 3.20 3.20 1pstM1 HIS 193 HD2 -0.22 -0.01 -0.08 -0.04 6.97 6.62 1pstM1 HIS 193 HE1 -0.76 -0.09 0.02 -0.04 7.75 6.88 1pstM1 GLY 194 H -0.01 0.37 -0.01 -0.55 8.43 8.23 1pstM1 GLY 194 HA2 0.08 0.09 0.39 -0.51 4.01 4.05 1pstM1 GLY 194 HA3 0.15 -0.15 0.42 -0.51 4.01 3.92 1pstM1 ASN 195 H 0.09 0.32 0.04 -0.55 8.53 8.43 1pstM1 ASN 195 HA 0.04 0.00 0.29 -0.75 4.76 4.33 1pstM1 ASN 195 HB2 0.14 0.03 -0.05 -0.04 2.88 2.96 1pstM1 ASN 195 HB3 0.40 0.12 0.10 -0.04 2.79 3.36 1pstM1 ASN 195 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 1pstM1 ASN 195 HD22 -0.01 0.04 0.01 -0.04 7.74 7.75 1pstM1 LEU 196 H 0.01 0.16 0.06 -0.55 8.37 8.06 1pstM1 LEU 196 HA 0.12 0.13 0.08 -0.75 4.35 3.92 1pstM1 LEU 196 HB2 0.06 0.08 0.12 -0.04 1.64 1.85 1pstM1 LEU 196 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.49 1pstM1 LEU 196 HG -0.09 -0.10 0.08 -0.04 1.64 1.49 1pstM1 LEU 196 HD13 0.11 0.04 0.00 -0.04 0.93 1.04 1pstM1 LEU 196 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 1pstM1 PHE 197 H -0.09 0.06 -0.50 -0.55 8.34 7.26 1pstM1 PHE 197 HA -0.12 0.05 0.45 -0.75 4.62 4.25 1pstM1 PHE 197 HB2 -0.32 -0.00 0.04 -0.04 3.15 2.83 1pstM1 PHE 197 HB3 -0.29 0.04 -0.05 -0.04 3.06 2.72 1pstM1 PHE 197 HD2 -0.10 0.01 -0.01 -0.04 7.28 7.14 1pstM1 PHE 197 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 1pstM1 PHE 197 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 1pstM1 TYR 198 H 0.01 0.46 -0.08 -0.55 8.29 8.13 1pstM1 TYR 198 HA 0.16 0.09 0.47 -0.75 4.56 4.53 1pstM1 TYR 198 HB2 0.39 -0.02 -0.19 -0.04 3.06 3.20 1pstM1 TYR 198 HB3 0.32 0.01 0.06 -0.04 2.98 3.33 1pstM1 TYR 198 HD2 0.26 0.13 0.06 -0.04 7.15 7.56 1pstM1 TYR 198 HE2 0.20 -0.02 0.00 -0.04 6.85 6.99 1pstM1 ASN 199 H -0.12 0.50 -0.64 -0.55 8.53 7.71 1pstM1 ASN 199 HA -1.37 0.16 0.68 -0.75 4.76 3.48 1pstM1 ASN 199 HB2 -1.37 0.05 0.10 -0.04 2.88 1.61 1pstM1 ASN 199 HB3 -0.48 0.09 0.25 -0.04 2.79 2.61 1pstM1 ASN 199 HD21 -0.27 0.21 0.06 -0.04 7.03 6.99 1pstM1 ASN 199 HD22 -0.44 0.07 0.03 -0.04 7.74 7.37 1pstM1 PRO 200 HA -0.12 0.07 0.15 -0.51 4.44 4.03 1pstM1 PRO 200 HB2 -0.28 0.01 0.02 -0.04 2.28 1.98 1pstM1 PRO 200 HB3 0.08 0.10 0.08 -0.04 2.02 2.23 1pstM1 PRO 200 HG2 -0.53 -0.06 0.06 -0.04 2.03 1.46 1pstM1 PRO 200 HG3 -0.35 0.10 0.06 -0.04 2.03 1.80 1pstM1 PRO 200 HD2 -1.39 0.06 0.21 -0.04 3.68 2.52 1pstM1 PRO 200 HD3 -0.27 0.33 0.22 -0.04 3.65 3.90 1pstM1 PHE 201 H -0.28 0.14 -0.31 -0.55 8.34 7.33 1pstM1 PHE 201 HA -0.04 0.04 0.43 -0.75 4.62 4.29 1pstM1 PHE 201 HB2 -0.22 0.02 0.10 -0.04 3.15 3.01 1pstM1 PHE 201 HB3 -0.03 0.08 -0.04 -0.04 3.06 3.03 1pstM1 PHE 201 HD2 -0.06 -0.03 0.01 -0.04 7.28 7.16 1pstM1 PHE 201 HE2 0.07 0.02 -0.03 -0.04 7.38 7.40 1pstM1 PHE 201 HZ 0.09 0.02 -0.04 -0.04 7.32 7.35 1pstM1 LEU 202 H -0.13 0.24 -0.06 -0.55 8.37 7.88 1pstM1 LEU 202 HA 0.02 -0.05 0.26 -0.75 4.35 3.82 1pstM1 LEU 202 HB2 -0.08 -0.01 0.12 -0.04 1.64 1.64 1pstM1 LEU 202 HB3 -0.07 0.24 0.15 -0.04 1.64 1.92 1pstM1 LEU 202 HG 0.03 -0.09 -0.07 -0.04 1.64 1.47 1pstM1 LEU 202 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1pstM1 LEU 202 HD23 0.05 0.00 -0.17 -0.04 0.89 0.73 1pstM1 GLY 203 H -0.08 0.40 -0.38 -0.55 8.43 7.82 1pstM1 GLY 203 HA2 -0.06 -0.01 0.40 -0.51 4.01 3.83 1pstM1 GLY 203 HA3 -0.07 0.09 0.25 -0.51 4.01 3.77 1pstM1 LEU 204 H -0.10 0.48 -0.05 -0.55 8.37 8.15 1pstM1 LEU 204 HA -0.36 0.03 0.53 -0.75 4.35 3.79 1pstM1 LEU 204 HB2 0.05 0.07 0.22 -0.04 1.64 1.95 1pstM1 LEU 204 HB3 -0.16 -0.07 0.04 -0.04 1.64 1.41 1pstM1 LEU 204 HG -0.15 0.08 0.06 -0.04 1.64 1.59 1pstM1 LEU 204 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.70 1pstM1 LEU 204 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 1pstM1 SER 205 H 0.05 0.59 0.02 -0.55 8.46 8.58 1pstM1 SER 205 HA 0.27 -0.00 0.42 -0.75 4.49 4.42 1pstM1 SER 205 HB2 0.06 0.09 0.17 -0.04 3.95 4.23 1pstM1 SER 205 HB3 0.08 -0.02 0.05 -0.04 3.93 4.01 1pstM1 ILE 206 H -0.08 0.73 -0.10 -0.55 8.25 8.25 1pstM1 ILE 206 HA -0.26 -0.05 0.36 -0.75 4.18 3.48 1pstM1 ILE 206 HB -0.20 0.15 0.15 -0.04 1.89 1.95 1pstM1 ILE 206 HG12 -0.09 -0.07 0.03 -0.04 1.49 1.32 1pstM1 ILE 206 HG13 -0.04 0.15 0.10 -0.04 1.21 1.38 1pstM1 ILE 206 HG23 -0.73 -0.02 -0.03 -0.04 0.93 0.11 1pstM1 ILE 206 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.92 1pstM1 ALA 207 H -0.25 0.48 -0.25 -0.55 8.40 7.84 1pstM1 ALA 207 HA -0.11 -0.03 0.32 -0.75 4.34 3.77 1pstM1 ALA 207 HB3 -0.33 0.03 0.18 -0.04 1.41 1.26 1pstM1 PHE 208 H -0.17 0.58 -0.14 -0.55 8.34 8.04 1pstM1 PHE 208 HA 0.09 0.03 0.53 -0.75 4.62 4.52 1pstM1 PHE 208 HB2 0.08 0.08 0.04 -0.04 3.15 3.31 1pstM1 PHE 208 HB3 0.11 0.01 -0.06 -0.04 3.06 3.08 1pstM1 PHE 208 HD2 0.11 0.03 -0.17 -0.04 7.28 7.21 1pstM1 PHE 208 HE2 0.11 -0.04 -0.05 -0.04 7.38 7.36 1pstM1 PHE 208 HZ 0.09 -0.01 -0.03 -0.04 7.32 7.32 1pstM1 LEU 209 H 0.10 0.79 0.16 -0.55 8.37 8.87 1pstM1 LEU 209 HA 0.16 -0.03 0.44 -0.75 4.35 4.17 1pstM1 LEU 209 HB2 0.08 0.04 0.13 -0.04 1.64 1.85 1pstM1 LEU 209 HB3 -0.02 0.07 0.11 -0.04 1.64 1.76 1pstM1 LEU 209 HG 0.15 -0.04 0.04 -0.04 1.64 1.74 1pstM1 LEU 209 HD13 0.11 -0.01 0.03 -0.04 0.93 1.02 1pstM1 LEU 209 HD23 0.11 0.00 -0.03 -0.04 0.89 0.92 1pstM1 TYR 210 H 0.05 0.66 -0.16 -0.55 8.29 8.29 1pstM1 TYR 210 HA 0.07 0.00 0.52 -0.75 4.56 4.39 1pstM1 TYR 210 HB2 0.04 0.15 0.12 -0.04 3.06 3.33 1pstM1 TYR 210 HB3 0.04 -0.06 -0.02 -0.04 2.98 2.91 1pstM1 TYR 210 HD2 0.04 -0.03 -0.06 -0.04 7.15 7.06 1pstM1 TYR 210 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1pstM1 GLY 211 H 0.21 0.45 -0.16 -0.55 8.43 8.38 1pstM1 GLY 211 HA2 0.13 -0.04 0.43 -0.51 4.01 4.02 1pstM1 GLY 211 HA3 0.20 0.10 0.42 -0.51 4.01 4.21 1pstM1 SER 212 H 0.18 0.74 -0.03 -0.55 8.46 8.81 1pstM1 SER 212 HA 0.11 -0.04 0.51 -0.75 4.49 4.31 1pstM1 SER 212 HB2 0.15 0.09 0.22 -0.04 3.95 4.37 1pstM1 SER 212 HB3 0.12 -0.12 0.10 -0.04 3.93 4.00 1pstM1 ALA 213 H 0.16 0.45 -0.01 -0.55 8.40 8.45 1pstM1 ALA 213 HA 0.15 -0.07 0.41 -0.75 4.34 4.07 1pstM1 ALA 213 HB3 0.11 0.03 0.13 -0.04 1.41 1.63 1pstM1 LEU 214 H 0.11 0.35 -0.58 -0.55 8.37 7.70 1pstM1 LEU 214 HA 0.05 0.06 0.72 -0.75 4.35 4.43 1pstM1 LEU 214 HB2 0.06 -0.00 0.07 -0.04 1.64 1.73 1pstM1 LEU 214 HB3 0.07 0.23 0.29 -0.04 1.64 2.18 1pstM1 LEU 214 HG -0.04 -0.06 -0.23 -0.04 1.64 1.27 1pstM1 LEU 214 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1pstM1 LEU 214 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1pstM1 LEU 215 H 0.07 0.71 0.19 -0.55 8.37 8.79 1pstM1 LEU 215 HA -0.06 -0.01 0.33 -0.75 4.35 3.85 1pstM1 LEU 215 HB2 0.00 0.17 0.17 -0.04 1.64 1.95 1pstM1 LEU 215 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 1pstM1 LEU 215 HG -0.12 -0.09 0.00 -0.04 1.64 1.39 1pstM1 LEU 215 HD13 -0.26 -0.00 0.01 -0.04 0.93 0.63 1pstM1 LEU 215 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1pstM1 PHE 216 H 0.21 0.72 0.14 -0.55 8.34 8.86 1pstM1 PHE 216 HA 0.08 0.00 0.60 -0.75 4.62 4.55 1pstM1 PHE 216 HB2 0.06 0.07 0.09 -0.04 3.15 3.33 1pstM1 PHE 216 HB3 0.05 0.05 -0.04 -0.04 3.06 3.08 1pstM1 PHE 216 HD2 0.07 -0.06 0.09 -0.04 7.28 7.34 1pstM1 PHE 216 HE2 0.05 -0.01 -0.00 -0.04 7.38 7.38 1pstM1 PHE 216 HZ 0.05 0.00 -0.01 -0.04 7.32 7.33 1pstM1 ALA 217 H 0.15 0.26 -0.39 -0.55 8.40 7.88 1pstM1 ALA 217 HA 0.04 0.00 0.40 -0.75 4.34 4.02 1pstM1 ALA 217 HB3 0.06 0.06 0.09 -0.04 1.41 1.58 1pstM1 MET 218 H 0.07 0.52 -0.15 -0.55 8.47 8.36 1pstM1 MET 218 HA 0.17 0.05 0.49 -0.75 4.52 4.48 1pstM1 MET 218 HB2 -0.09 0.08 0.20 -0.04 2.15 2.30 1pstM1 MET 218 HB3 -0.28 -0.07 -0.01 -0.04 2.03 1.63 1pstM1 MET 218 HG2 0.12 -0.04 0.02 -0.04 2.63 2.68 1pstM1 MET 218 HG3 0.03 0.09 0.04 -0.04 2.56 2.68 1pstM1 MET 218 HE3 -1.27 -0.02 -0.04 -0.04 2.10 0.73 1pstM1 HIS 219 H 0.14 0.73 0.05 -0.55 8.41 8.78 1pstM1 HIS 219 HA 0.01 -0.05 0.34 -0.75 4.63 4.18 1pstM1 HIS 219 HB2 -0.07 0.05 0.15 -0.04 3.26 3.35 1pstM1 HIS 219 HB3 0.18 0.02 0.23 -0.04 3.20 3.59 1pstM1 HIS 219 HD2 -0.03 0.01 -0.03 -0.04 6.97 6.88 1pstM1 HIS 219 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.64 1pstM1 GLY 220 H 0.21 0.64 -0.06 -0.55 8.43 8.67 1pstM1 GLY 220 HA2 -0.13 -0.08 0.30 -0.51 4.01 3.59 1pstM1 GLY 220 HA3 -0.07 0.13 0.32 -0.51 4.01 3.88 1pstM1 ALA 221 H 0.03 0.54 -0.29 -0.55 8.40 8.13 1pstM1 ALA 221 HA -0.05 -0.02 0.26 -0.75 4.34 3.78 1pstM1 ALA 221 HB3 0.01 0.02 0.14 -0.04 1.41 1.55 1pstM1 THR 222 H 0.08 0.57 -0.09 -0.55 8.28 8.29 1pstM1 THR 222 HA -0.08 0.03 0.27 -0.75 4.39 3.86 1pstM1 THR 222 HB 0.15 -0.06 0.01 -0.04 4.32 4.38 1pstM1 THR 222 HG23 0.06 -0.02 0.04 -0.04 1.22 1.26 1pstM1 ILE 223 H -0.07 0.63 0.03 -0.55 8.25 8.29 1pstM1 ILE 223 HA 0.00 -0.05 0.29 -0.75 4.18 3.67 1pstM1 ILE 223 HB -0.15 0.13 0.09 -0.04 1.89 1.92 1pstM1 ILE 223 HG12 -0.27 0.13 -0.01 -0.04 1.49 1.30 1pstM1 ILE 223 HG13 -0.09 -0.03 -0.06 -0.04 1.21 0.99 1pstM1 ILE 223 HG23 -0.04 -0.02 -0.25 -0.04 0.93 0.58 1pstM1 ILE 223 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.81 1pstM1 LEU 224 H -0.08 0.66 -0.06 -0.55 8.37 8.35 1pstM1 LEU 224 HA -0.08 -0.05 0.43 -0.75 4.35 3.90 1pstM1 LEU 224 HB2 -0.09 0.19 0.09 -0.04 1.64 1.80 1pstM1 LEU 224 HB3 -0.09 -0.02 0.03 -0.04 1.64 1.52 1pstM1 LEU 224 HG -0.12 -0.06 0.06 -0.04 1.64 1.47 1pstM1 LEU 224 HD13 -0.14 0.00 -0.03 -0.04 0.93 0.72 1pstM1 LEU 224 HD23 -0.13 -0.00 0.04 -0.04 0.89 0.76 1pstM1 ALA 225 H -0.06 0.44 -0.48 -0.55 8.40 7.76 1pstM1 ALA 225 HA -0.06 0.09 0.87 -0.75 4.34 4.49 1pstM1 ALA 225 HB3 -0.11 0.03 0.15 -0.04 1.41 1.43 1pstM1 VAL 226 H -0.00 0.47 -0.05 -0.55 8.24 8.12 1pstM1 VAL 226 HA 0.29 0.04 0.60 -0.75 4.13 4.29 1pstM1 VAL 226 HB 0.04 0.32 0.10 -0.04 2.12 2.54 1pstM1 VAL 226 HG13 0.08 -0.06 0.02 -0.04 0.97 0.96 1pstM1 VAL 226 HG23 0.12 -0.01 -0.01 -0.04 0.95 1.00 1pstM1 SER 227 H -0.04 0.30 -0.46 -0.55 8.46 7.71 1pstM1 SER 227 HA -0.03 -0.13 0.43 -0.75 4.49 4.00 1pstM1 SER 227 HB2 -0.07 0.29 0.13 -0.04 3.95 4.26 1pstM1 SER 227 HB3 -0.09 0.01 0.04 -0.04 3.93 3.84 1pstM1 ARG 228 H -0.24 0.26 -0.19 -0.55 8.46 7.74 1pstM1 ARG 228 HA -0.22 0.09 0.31 -0.75 4.34 3.76 1pstM1 ARG 228 HB2 -0.39 0.01 0.17 -0.04 1.90 1.64 1pstM1 ARG 228 HB3 -0.27 0.04 0.09 -0.04 1.80 1.62 1pstM1 ARG 228 HG2 -1.87 -0.02 -0.28 -0.04 1.67 -0.54 1pstM1 ARG 228 HG3 -0.57 0.01 -0.01 -0.04 1.67 1.06 1pstM1 ARG 228 HD2 -0.25 -0.16 -0.08 -0.04 3.22 2.68 1pstM1 ARG 228 HD3 -0.22 0.11 0.00 -0.04 3.22 3.07 1pstM1 PHE 229 H -0.08 0.28 -0.79 -0.55 8.34 7.20 1pstM1 PHE 229 HA -0.01 0.19 0.57 -0.75 4.62 4.62 1pstM1 PHE 229 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.11 1pstM1 PHE 229 HB3 -0.01 -0.10 0.17 -0.04 3.06 3.08 1pstM1 PHE 229 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.20 1pstM1 PHE 229 HE2 -0.02 0.07 -0.03 -0.04 7.38 7.35 1pstM1 PHE 229 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 1pstM1 GLY 230 H -0.02 0.56 0.17 -0.55 8.43 8.60 1pstM1 GLY 230 HA2 0.00 0.06 0.37 -0.51 4.01 3.94 1pstM1 GLY 230 HA3 0.03 0.04 0.35 -0.51 4.01 3.92 1pstM1 GLY 231 H 0.07 0.49 -0.05 -0.55 8.43 8.38 1pstM1 GLY 231 HA2 0.06 -0.03 0.25 -0.51 4.01 3.78 1pstM1 GLY 231 HA3 0.06 0.14 0.18 -0.51 4.01 3.88 1pstM1 GLU 232 H 0.00 0.15 -0.23 -0.55 8.60 7.97 1pstM1 GLU 232 HA 0.01 0.04 0.25 -0.75 4.29 3.84 1pstM1 GLU 232 HB2 -0.02 0.00 0.10 -0.04 2.09 2.12 1pstM1 GLU 232 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 1pstM1 GLU 232 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.13 1pstM1 GLU 232 HG3 -0.03 0.05 -0.04 -0.04 2.34 2.28 1pstM1 ARG 233 H 0.01 0.46 -0.74 -0.55 8.46 7.64 1pstM1 ARG 233 HA -0.01 0.05 0.42 -0.75 4.34 4.06 1pstM1 ARG 233 HB2 0.01 0.12 0.21 -0.04 1.90 2.21 1pstM1 ARG 233 HB3 -0.00 -0.08 0.15 -0.04 1.80 1.82 1pstM1 ARG 233 HG2 -0.00 -0.13 -0.09 -0.04 1.67 1.40 1pstM1 ARG 233 HG3 0.01 0.10 0.11 -0.04 1.67 1.85 1pstM1 ARG 233 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1pstM1 ARG 233 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1pstM1 GLU 234 H 0.01 0.55 -0.28 -0.55 8.60 8.33 1pstM1 GLU 234 HA 0.05 0.06 0.18 -0.75 4.29 3.82 1pstM1 GLU 234 HB2 -0.05 -0.04 0.19 -0.04 2.09 2.15 1pstM1 GLU 234 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 1pstM1 GLU 234 HG2 0.14 0.03 0.03 -0.04 2.34 2.50 1pstM1 GLU 234 HG3 0.06 0.16 0.05 -0.04 2.34 2.57 1pstM1 LEU 235 H -0.04 0.15 -0.08 -0.55 8.37 7.86 1pstM1 LEU 235 HA -0.05 0.02 0.16 -0.75 4.35 3.74 1pstM1 LEU 235 HB2 -0.06 -0.01 0.12 -0.04 1.64 1.65 1pstM1 LEU 235 HB3 -0.04 0.05 0.02 -0.04 1.64 1.62 1pstM1 LEU 235 HG -0.04 0.03 0.02 -0.04 1.64 1.61 1pstM1 LEU 235 HD13 -0.08 -0.00 0.03 -0.04 0.93 0.84 1pstM1 LEU 235 HD23 -0.06 0.01 0.02 -0.04 0.89 0.82 1pstM1 GLU 236 H -0.01 0.36 -0.37 -0.55 8.60 8.04 1pstM1 GLU 236 HA -0.01 0.08 0.53 -0.75 4.29 4.14 1pstM1 GLU 236 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.07 1pstM1 GLU 236 HB3 0.00 0.18 0.20 -0.04 1.99 2.33 1pstM1 GLU 236 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1pstM1 GLU 236 HG3 0.01 0.05 -0.13 -0.04 2.34 2.23 1pstM1 GLN 237 H 0.01 0.51 0.10 -0.55 8.47 8.54 1pstM1 GLN 237 HA 0.01 0.13 0.21 -0.75 4.36 3.96 1pstM1 GLN 237 HB2 0.03 0.17 0.14 -0.04 2.15 2.44 1pstM1 GLN 237 HB3 0.03 -0.17 0.10 -0.04 2.02 1.93 1pstM1 GLN 237 HG2 0.02 0.10 0.06 -0.04 2.40 2.54 1pstM1 GLN 237 HG3 0.04 0.06 -0.03 -0.04 2.39 2.42 1pstM1 GLN 237 HE21 0.04 -0.19 -0.03 -0.04 6.97 6.75 1pstM1 GLN 237 HE22 0.05 0.24 -0.12 -0.04 7.69 7.82 1pstM1 ILE 238 H 0.01 0.47 -0.42 -0.55 8.25 7.75 1pstM1 ILE 238 HA 0.02 -0.11 0.42 -0.75 4.18 3.75 1pstM1 ILE 238 HB -0.01 0.22 -0.04 -0.04 1.89 2.02 1pstM1 ILE 238 HG12 0.03 -0.25 -0.29 -0.04 1.49 0.94 1pstM1 ILE 238 HG13 0.01 0.23 -0.21 -0.04 1.21 1.20 1pstM1 ILE 238 HG23 -0.00 -0.03 -0.05 -0.04 0.93 0.80 1pstM1 ILE 238 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.62 1pstM1 ALA 239 H -0.00 0.41 -0.23 -0.55 8.40 8.03 1pstM1 ALA 239 HA 0.00 0.08 0.77 -0.75 4.34 4.43 1pstM1 ALA 239 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.50 1pstM1 ASP 240 H 0.01 0.38 -0.27 -0.55 8.40 7.97 1pstM1 ASP 240 HA 0.01 -0.01 0.45 -0.75 4.63 4.33 1pstM1 ASP 240 HB2 0.00 0.18 -0.03 -0.04 2.71 2.82 1pstM1 ASP 240 HB3 0.00 -0.04 -0.03 -0.04 2.70 2.59 1pstM1 ARG 241 H 0.01 0.11 0.07 -0.55 8.46 8.10 1pstM1 ARG 241 HA 0.01 0.01 0.60 -0.75 4.34 4.21 1pstM1 ARG 241 HB2 0.01 0.11 0.17 -0.04 1.90 2.15 1pstM1 ARG 241 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 1pstM1 ARG 241 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.51 1pstM1 ARG 241 HG3 0.01 -0.05 0.08 -0.04 1.67 1.67 1pstM1 ARG 241 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1pstM1 ARG 241 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1pstM1 GLY 242 H 0.00 0.12 0.30 -0.55 8.43 8.31 1pstM1 GLY 242 HA2 -0.01 0.23 0.79 -0.51 4.01 4.50 1pstM1 GLY 242 HA3 -0.00 0.10 0.33 -0.51 4.01 3.92 1pstM1 THR 243 H -0.04 0.24 0.17 -0.55 8.28 8.09 1pstM1 THR 243 HA -0.14 0.02 0.31 -0.75 4.39 3.84 1pstM1 THR 243 HB -0.19 0.04 0.12 -0.04 4.32 4.25 1pstM1 THR 243 HG23 -0.42 0.02 -0.01 -0.04 1.22 0.77 1pstM1 ALA 244 H -0.02 0.19 -0.06 -0.55 8.40 7.97 1pstM1 ALA 244 HA -0.11 0.07 0.31 -0.75 4.34 3.86 1pstM1 ALA 244 HB3 0.15 0.02 0.01 -0.04 1.41 1.55 1pstM1 ALA 245 H -0.00 0.26 0.06 -0.55 8.40 8.17 1pstM1 ALA 245 HA 0.03 0.07 0.58 -0.75 4.34 4.26 1pstM1 ALA 245 HB3 0.02 -0.01 0.15 -0.04 1.41 1.52 1pstM1 GLU 246 H -0.04 0.39 -0.15 -0.55 8.60 8.24 1pstM1 GLU 246 HA -0.04 0.00 0.34 -0.75 4.29 3.83 1pstM1 GLU 246 HB2 -0.06 -0.02 -0.23 -0.04 2.09 1.74 1pstM1 GLU 246 HB3 -0.11 0.10 0.06 -0.04 1.99 2.00 1pstM1 GLU 246 HG2 -0.08 0.02 -0.11 -0.04 2.34 2.13 1pstM1 GLU 246 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.22 1pstM1 ARG 247 H -0.17 0.70 0.02 -0.55 8.46 8.46 1pstM1 ARG 247 HA -0.23 0.04 0.67 -0.75 4.34 4.06 1pstM1 ARG 247 HB2 -0.23 0.01 0.11 -0.04 1.90 1.74 1pstM1 ARG 247 HB3 -0.23 -0.03 0.04 -0.04 1.80 1.54 1pstM1 ARG 247 HG2 -0.35 0.18 -0.01 -0.04 1.67 1.46 1pstM1 ARG 247 HG3 -0.26 0.02 -0.10 -0.04 1.67 1.29 1pstM1 ARG 247 HD2 -0.23 -0.01 -0.01 -0.04 3.22 2.93 1pstM1 ARG 247 HD3 -0.36 -0.05 -0.00 -0.04 3.22 2.76 1pstM1 ALA 248 H -0.06 0.33 -0.43 -0.55 8.40 7.70 1pstM1 ALA 248 HA -0.04 0.10 0.52 -0.75 4.34 4.17 1pstM1 ALA 248 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 1pstM1 ALA 249 H 0.01 0.47 0.04 -0.55 8.40 8.38 1pstM1 ALA 249 HA 0.25 0.03 0.56 -0.75 4.34 4.42 1pstM1 ALA 249 HB3 0.04 0.02 0.16 -0.04 1.41 1.59 1pstM1 LEU 250 H -0.16 0.38 -0.08 -0.55 8.37 7.96 1pstM1 LEU 250 HA -0.32 -0.01 0.35 -0.75 4.35 3.61 1pstM1 LEU 250 HB2 -0.51 0.04 0.06 -0.04 1.64 1.19 1pstM1 LEU 250 HB3 -1.29 0.01 -0.01 -0.04 1.64 0.31 1pstM1 LEU 250 HG -0.23 0.19 0.03 -0.04 1.64 1.59 1pstM1 LEU 250 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.50 1pstM1 LEU 250 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.65 1pstM1 PHE 251 H -0.16 0.33 -0.64 -0.55 8.34 7.32 1pstM1 PHE 251 HA -0.36 0.04 0.42 -0.75 4.62 3.96 1pstM1 PHE 251 HB2 -0.39 0.06 0.13 -0.04 3.15 2.91 1pstM1 PHE 251 HB3 -0.66 0.19 0.16 -0.04 3.06 2.71 1pstM1 PHE 251 HD2 -1.53 -0.01 -0.11 -0.04 7.28 5.59 1pstM1 PHE 251 HE2 -0.93 -0.02 -0.05 -0.04 7.38 6.34 1pstM1 PHE 251 HZ -0.32 -0.00 -0.03 -0.04 7.32 6.92 1pstM1 TRP 252 H 0.05 0.29 -0.04 -0.55 7.97 7.72 1pstM1 TRP 252 HA -0.06 0.01 0.41 -0.75 4.62 4.23 1pstM1 TRP 252 HB2 -0.10 0.02 0.25 -0.04 3.23 3.35 1pstM1 TRP 252 HB3 -0.19 0.01 0.12 -0.04 3.23 3.13 1pstM1 TRP 252 HD1 -0.01 -0.01 0.08 -0.04 7.22 7.24 1pstM1 TRP 252 HE1 -0.03 -0.02 -0.03 -0.04 10.20 10.08 1pstM1 TRP 252 HE3 0.05 -0.05 0.03 -0.04 7.59 7.58 1pstM1 TRP 252 HZ2 -0.09 0.07 -0.04 -0.04 7.44 7.34 1pstM1 TRP 252 HZ3 0.15 0.01 -0.02 -0.04 7.13 7.23 1pstM1 TRP 252 HH2 0.05 0.02 -0.02 -0.04 7.19 7.20 1pstM1 ARG 253 H 0.05 0.43 -0.09 -0.55 8.46 8.30 1pstM1 ARG 253 HA 0.14 -0.03 0.29 -0.75 4.34 3.98 1pstM1 ARG 253 HB2 0.07 -0.08 -0.14 -0.04 1.90 1.71 1pstM1 ARG 253 HB3 -0.05 0.04 0.04 -0.04 1.80 1.79 1pstM1 ARG 253 HG2 0.33 0.05 -0.22 -0.04 1.67 1.79 1pstM1 ARG 253 HG3 0.19 0.03 -0.16 -0.04 1.67 1.69 1pstM1 ARG 253 HD2 0.06 -0.04 -0.10 -0.04 3.22 3.11 1pstM1 ARG 253 HD3 0.16 -0.00 -0.08 -0.04 3.22 3.26 1pstM1 TRP 254 H -0.01 0.54 -0.17 -0.55 7.97 7.79 1pstM1 TRP 254 HA -0.06 0.03 0.41 -0.75 4.62 4.25 1pstM1 TRP 254 HB2 -0.22 0.14 0.11 -0.04 3.23 3.23 1pstM1 TRP 254 HB3 -0.14 -0.06 0.12 -0.04 3.23 3.11 1pstM1 TRP 254 HD1 -0.03 -0.07 -0.18 -0.04 7.22 6.91 1pstM1 TRP 254 HE1 -0.01 -0.06 -0.03 -0.04 10.20 10.06 1pstM1 TRP 254 HE3 -0.10 0.02 -0.02 -0.04 7.59 7.46 1pstM1 TRP 254 HZ2 -0.02 -0.04 -0.02 -0.04 7.44 7.32 1pstM1 TRP 254 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.01 1pstM1 TRP 254 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.07 1pstM1 THR 255 H -0.03 0.19 -0.49 -0.55 8.28 7.40 1pstM1 THR 255 HA -0.07 0.21 1.13 -0.75 4.39 4.90 1pstM1 THR 255 HB -0.06 -0.06 -0.03 -0.04 4.32 4.14 1pstM1 THR 255 HG23 -0.70 0.00 -0.04 -0.04 1.22 0.44 1pstM1 MET 256 H 0.15 0.43 0.27 -0.55 8.47 8.77 1pstM1 MET 256 HA 0.14 0.19 0.91 -0.75 4.52 5.01 1pstM1 MET 256 HB2 0.24 -0.04 0.14 -0.04 2.15 2.45 1pstM1 MET 256 HB3 0.22 -0.03 0.05 -0.04 2.03 2.23 1pstM1 MET 256 HG2 0.32 0.01 0.16 -0.04 2.63 3.08 1pstM1 MET 256 HG3 0.05 -0.06 -0.12 -0.04 2.56 2.39 1pstM1 MET 256 HE3 -1.01 0.02 -0.11 -0.04 2.10 0.96 1pstM1 GLY 257 H 0.17 0.40 0.13 -0.55 8.43 8.58 1pstM1 GLY 257 HA2 0.17 0.07 0.33 -0.51 4.01 4.07 1pstM1 GLY 257 HA3 0.21 0.14 0.62 -0.51 4.01 4.47 1pstM1 PHE 258 H 0.27 0.26 -0.12 -0.55 8.34 8.19 1pstM1 PHE 258 HA 0.08 0.13 0.63 -0.75 4.62 4.70 1pstM1 PHE 258 HB2 0.07 -0.09 0.13 -0.04 3.15 3.22 1pstM1 PHE 258 HB3 0.06 0.11 -0.15 -0.04 3.06 3.04 1pstM1 PHE 258 HD2 0.05 0.01 -0.16 -0.04 7.28 7.14 1pstM1 PHE 258 HE2 -0.16 0.01 -0.07 -0.04 7.38 7.12 1pstM1 PHE 258 HZ -0.22 -0.01 -0.06 -0.04 7.32 6.99 1pstM1 ASN 259 H 0.17 0.24 0.14 -0.55 8.53 8.53 1pstM1 ASN 259 HA -0.18 0.16 0.78 -0.75 4.76 4.76 1pstM1 ASN 259 HB2 0.05 -0.09 0.12 -0.04 2.88 2.92 1pstM1 ASN 259 HB3 0.05 0.07 -0.46 -0.04 2.79 2.42 1pstM1 ASN 259 HD21 0.09 0.02 -0.15 -0.04 7.03 6.95 1pstM1 ASN 259 HD22 0.12 -0.03 -0.18 -0.04 7.74 7.61 1pstM1 ALA 260 H 0.02 0.23 0.18 -0.55 8.40 8.29 1pstM1 ALA 260 HA 0.13 0.17 0.81 -0.75 4.34 4.70 1pstM1 ALA 260 HB3 0.01 0.01 -0.05 -0.04 1.41 1.33 1pstM1 THR 261 H 0.10 0.10 0.17 -0.55 8.28 8.11 1pstM1 THR 261 HA 0.05 0.26 0.83 -0.75 4.39 4.78 1pstM1 THR 261 HB 0.05 0.04 0.13 -0.04 4.32 4.49 1pstM1 THR 261 HG23 0.06 0.06 0.00 -0.04 1.22 1.30 1pstM1 MET 262 H 0.05 0.25 0.10 -0.55 8.47 8.33 1pstM1 MET 262 HA 0.09 0.09 0.27 -0.75 4.52 4.22 1pstM1 MET 262 HB2 0.06 0.02 -0.04 -0.04 2.15 2.14 1pstM1 MET 262 HB3 0.10 0.05 0.01 -0.04 2.03 2.15 1pstM1 MET 262 HG2 0.06 -0.02 0.07 -0.04 2.63 2.70 1pstM1 MET 262 HG3 0.05 0.00 0.03 -0.04 2.56 2.60 1pstM1 MET 262 HE3 0.17 -0.01 0.03 -0.04 2.10 2.25 1pstM1 GLU 263 H 0.06 0.01 -0.37 -0.55 8.60 7.76 1pstM1 GLU 263 HA 0.08 0.20 0.75 -0.75 4.29 4.56 1pstM1 GLU 263 HB2 0.02 0.09 0.07 -0.04 2.09 2.22 1pstM1 GLU 263 HB3 0.04 -0.10 0.13 -0.04 1.99 2.02 1pstM1 GLU 263 HG2 0.01 -0.05 -0.27 -0.04 2.34 2.00 1pstM1 GLU 263 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 1pstM1 GLY 264 H 0.06 0.02 -0.02 -0.55 8.43 7.95 1pstM1 GLY 264 HA2 0.04 0.06 0.25 -0.51 4.01 3.85 1pstM1 GLY 264 HA3 0.08 0.04 0.36 -0.51 4.01 3.98 1pstM1 ILE 265 H 0.05 0.63 -0.12 -0.55 8.25 8.25 1pstM1 ILE 265 HA 0.25 0.04 0.48 -0.75 4.18 4.20 1pstM1 ILE 265 HB -0.09 -0.03 0.00 -0.04 1.89 1.73 1pstM1 ILE 265 HG12 -0.34 0.04 -0.04 -0.04 1.49 1.11 1pstM1 ILE 265 HG13 -0.55 -0.01 -0.12 -0.04 1.21 0.49 1pstM1 ILE 265 HG23 -0.40 0.04 -0.14 -0.04 0.93 0.39 1pstM1 ILE 265 HD13 -0.27 -0.01 0.05 -0.04 0.88 0.61 1pstM1 HIS 266 H -0.03 0.58 -0.21 -0.55 8.41 8.21 1pstM1 HIS 266 HA -0.16 0.01 0.48 -0.75 4.63 4.21 1pstM1 HIS 266 HB2 -0.12 0.21 0.16 -0.04 3.26 3.48 1pstM1 HIS 266 HB3 -0.17 -0.06 0.06 -0.04 3.20 2.98 1pstM1 HIS 266 HD2 -0.12 -0.02 0.01 -0.04 6.97 6.79 1pstM1 HIS 266 HE1 0.07 -0.01 0.06 -0.04 7.75 7.83 1pstM1 ARG 267 H 0.04 0.18 -0.20 -0.55 8.46 7.93 1pstM1 ARG 267 HA 0.02 0.00 0.46 -0.75 4.34 4.07 1pstM1 ARG 267 HB2 0.01 -0.05 0.18 -0.04 1.90 2.00 1pstM1 ARG 267 HB3 -0.04 0.03 -0.01 -0.04 1.80 1.73 1pstM1 ARG 267 HG2 0.15 0.02 0.01 -0.04 1.67 1.81 1pstM1 ARG 267 HG3 0.10 -0.02 0.04 -0.04 1.67 1.75 1pstM1 ARG 267 HD2 0.02 -0.05 -0.11 -0.04 3.22 3.03 1pstM1 ARG 267 HD3 0.04 0.00 -0.02 -0.04 3.22 3.21 1pstM1 TRP 268 H 0.20 0.44 -0.09 -0.55 7.97 7.97 1pstM1 TRP 268 HA 0.10 0.03 0.50 -0.75 4.62 4.49 1pstM1 TRP 268 HB2 -0.10 0.14 0.27 -0.04 3.23 3.50 1pstM1 TRP 268 HB3 -0.04 -0.01 0.02 -0.04 3.23 3.16 1pstM1 TRP 268 HD1 -0.06 -0.06 -0.12 -0.04 7.22 6.94 1pstM1 TRP 268 HE1 0.03 0.00 -0.04 -0.04 10.20 10.16 1pstM1 TRP 268 HE3 0.05 -0.03 0.00 -0.04 7.59 7.57 1pstM1 TRP 268 HZ2 0.15 0.02 -0.02 -0.04 7.44 7.54 1pstM1 TRP 268 HZ3 0.06 0.01 -0.02 -0.04 7.13 7.13 1pstM1 TRP 268 HH2 0.07 0.02 -0.02 -0.04 7.19 7.22 1pstM1 ALA 269 H 0.06 0.68 0.05 -0.55 8.40 8.64 1pstM1 ALA 269 HA 0.02 -0.01 0.22 -0.75 4.34 3.81 1pstM1 ALA 269 HB3 -0.21 0.01 0.08 -0.04 1.41 1.24 1pstM1 ILE 270 H -0.06 0.60 -0.14 -0.55 8.25 8.09 1pstM1 ILE 270 HA -0.16 0.02 0.33 -0.75 4.18 3.60 1pstM1 ILE 270 HB -0.57 0.00 -0.06 -0.04 1.89 1.22 1pstM1 ILE 270 HG12 -0.41 -0.03 0.06 -0.04 1.49 1.06 1pstM1 ILE 270 HG13 -0.21 0.23 0.21 -0.04 1.21 1.40 1pstM1 ILE 270 HG23 -0.46 -0.03 0.09 -0.04 0.93 0.49 1pstM1 ILE 270 HD13 -1.03 -0.02 0.04 -0.04 0.88 -0.17 1pstM1 TRP 271 H 0.21 0.45 -0.08 -0.55 7.97 8.00 1pstM1 TRP 271 HA 0.05 -0.07 0.31 -0.75 4.62 4.15 1pstM1 TRP 271 HB2 -0.01 0.29 0.27 -0.04 3.23 3.74 1pstM1 TRP 271 HB3 -0.01 -0.00 0.08 -0.04 3.23 3.25 1pstM1 TRP 271 HD1 0.01 -0.07 0.04 -0.04 7.22 7.16 1pstM1 TRP 271 HE1 0.09 -0.00 -0.02 -0.04 10.20 10.22 1pstM1 TRP 271 HE3 -0.02 0.30 0.12 -0.04 7.59 7.95 1pstM1 TRP 271 HZ2 0.11 -0.00 -0.01 -0.04 7.44 7.50 1pstM1 TRP 271 HZ3 0.14 -0.02 0.02 -0.04 7.13 7.23 1pstM1 TRP 271 HH2 0.39 -0.01 -0.00 -0.04 7.19 7.53 1pstM1 MET 272 H 0.21 0.66 -0.12 -0.55 8.47 8.68 1pstM1 MET 272 HA 0.10 0.00 0.20 -0.75 4.52 4.07 1pstM1 MET 272 HB2 0.20 0.15 -0.15 -0.04 2.15 2.31 1pstM1 MET 272 HB3 0.11 0.00 -0.12 -0.04 2.03 1.98 1pstM1 MET 272 HG2 0.25 -0.03 -0.02 -0.04 2.63 2.79 1pstM1 MET 272 HG3 0.19 -0.02 -0.07 -0.04 2.56 2.61 1pstM1 MET 272 HE3 0.12 0.02 -0.00 -0.04 2.10 2.20 1pstM1 ALA 273 H 0.05 0.38 -0.65 -0.55 8.40 7.64 1pstM1 ALA 273 HA 0.09 0.13 0.91 -0.75 4.34 4.72 1pstM1 ALA 273 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1pstM1 VAL 274 H 0.03 0.69 0.27 -0.55 8.24 8.68 1pstM1 VAL 274 HA 0.09 -0.00 0.34 -0.75 4.13 3.81 1pstM1 VAL 274 HB 0.11 -0.08 0.11 -0.04 2.12 2.21 1pstM1 VAL 274 HG13 0.04 0.04 0.12 -0.04 0.97 1.14 1pstM1 VAL 274 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 1pstM1 LEU 275 H 0.01 0.62 -0.25 -0.55 8.37 8.20 1pstM1 LEU 275 HA 0.03 -0.04 0.51 -0.75 4.35 4.09 1pstM1 LEU 275 HB2 -0.44 0.28 0.05 -0.04 1.64 1.50 1pstM1 LEU 275 HB3 -1.38 0.00 -0.06 -0.04 1.64 0.16 1pstM1 LEU 275 HG -0.78 -0.00 0.00 -0.04 1.64 0.82 1pstM1 LEU 275 HD13 0.06 -0.04 0.01 -0.04 0.93 0.92 1pstM1 LEU 275 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.67 1pstM1 VAL 276 H 0.11 0.57 -0.42 -0.55 8.24 7.95 1pstM1 VAL 276 HA 0.28 0.06 0.52 -0.75 4.13 4.24 1pstM1 VAL 276 HB 0.14 0.16 0.17 -0.04 2.12 2.55 1pstM1 VAL 276 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.93 1pstM1 VAL 276 HG23 0.20 0.01 -0.06 -0.04 0.95 1.06 1pstM1 THR 277 H 0.16 0.21 -0.05 -0.55 8.28 8.06 1pstM1 THR 277 HA 0.17 0.12 0.73 -0.75 4.39 4.65 1pstM1 THR 277 HB 0.21 0.12 -0.03 -0.04 4.32 4.59 1pstM1 THR 277 HG23 0.13 0.00 -0.03 -0.04 1.22 1.28 1pstM1 LEU 278 H 0.20 0.38 -0.15 -0.55 8.37 8.25 1pstM1 LEU 278 HA 0.34 0.07 0.50 -0.75 4.35 4.51 1pstM1 LEU 278 HB2 0.12 0.09 0.12 -0.04 1.64 1.92 1pstM1 LEU 278 HB3 0.14 -0.09 0.21 -0.04 1.64 1.86 1pstM1 LEU 278 HG 0.08 0.01 -0.15 -0.04 1.64 1.54 1pstM1 LEU 278 HD13 -0.24 -0.00 -0.01 -0.04 0.93 0.63 1pstM1 LEU 278 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.89 1pstM1 THR 279 H 0.25 0.33 -0.01 -0.55 8.28 8.30 1pstM1 THR 279 HA 0.29 0.03 0.38 -0.75 4.39 4.33 1pstM1 THR 279 HB 0.39 0.11 0.14 -0.04 4.32 4.92 1pstM1 THR 279 HG23 0.50 -0.02 -0.01 -0.04 1.22 1.65 1pstM1 GLY 280 H 0.23 0.35 -0.29 -0.55 8.43 8.17 1pstM1 GLY 280 HA2 0.10 -0.04 0.28 -0.51 4.01 3.85 1pstM1 GLY 280 HA3 0.11 0.17 0.29 -0.51 4.01 4.07 1pstM1 GLY 281 H 0.20 0.55 -0.35 -0.55 8.43 8.28 1pstM1 GLY 281 HA2 -0.30 -0.02 0.30 -0.51 4.01 3.49 1pstM1 GLY 281 HA3 -0.60 0.09 0.29 -0.51 4.01 3.28 1pstM1 ILE 282 H 0.31 0.51 -0.16 -0.55 8.25 8.35 1pstM1 ILE 282 HA 0.17 -0.00 0.35 -0.75 4.18 3.94 1pstM1 ILE 282 HB -0.28 0.20 0.22 -0.04 1.89 1.99 1pstM1 ILE 282 HG12 0.19 -0.03 0.01 -0.04 1.49 1.62 1pstM1 ILE 282 HG13 0.44 0.10 0.03 -0.04 1.21 1.74 1pstM1 ILE 282 HG23 -0.92 -0.02 -0.10 -0.04 0.93 -0.15 1pstM1 ILE 282 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.76 1pstM1 GLY 283 H -0.11 0.58 -0.16 -0.55 8.43 8.19 1pstM1 GLY 283 HA2 -0.12 -0.08 0.29 -0.51 4.01 3.59 1pstM1 GLY 283 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.76 1pstM1 ILE 284 H -0.06 0.48 -0.09 -0.55 8.25 8.03 1pstM1 ILE 284 HA 0.14 0.04 0.52 -0.75 4.18 4.12 1pstM1 ILE 284 HB -0.12 0.05 0.09 -0.04 1.89 1.86 1pstM1 ILE 284 HG12 -0.05 0.11 0.02 -0.04 1.49 1.53 1pstM1 ILE 284 HG13 -0.11 -0.03 -0.01 -0.04 1.21 1.02 1pstM1 ILE 284 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 1pstM1 ILE 284 HD13 -0.10 -0.01 -0.04 -0.04 0.88 0.69 1pstM1 LEU 285 H -0.11 0.53 -0.08 -0.55 8.37 8.17 1pstM1 LEU 285 HA -0.04 0.00 0.25 -0.75 4.35 3.81 1pstM1 LEU 285 HB2 -0.18 0.01 0.11 -0.04 1.64 1.53 1pstM1 LEU 285 HB3 -0.02 0.13 0.13 -0.04 1.64 1.84 1pstM1 LEU 285 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 1pstM1 LEU 285 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1pstM1 LEU 285 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.92 1pstM1 LEU 286 H 0.04 0.35 -0.37 -0.55 8.37 7.84 1pstM1 LEU 286 HA 0.07 0.02 0.73 -0.75 4.35 4.41 1pstM1 LEU 286 HB2 0.19 0.16 0.15 -0.04 1.64 2.11 1pstM1 LEU 286 HB3 0.41 -0.07 0.03 -0.04 1.64 1.97 1pstM1 LEU 286 HG 0.17 -0.05 0.02 -0.04 1.64 1.75 1pstM1 LEU 286 HD13 0.07 0.00 -0.07 -0.04 0.93 0.89 1pstM1 LEU 286 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 1pstM1 SER 287 H 0.23 0.41 0.02 -0.55 8.46 8.58 1pstM1 SER 287 HA 0.11 0.08 0.29 -0.75 4.49 4.22 1pstM1 SER 287 HB2 0.20 0.05 0.29 -0.04 3.95 4.45 1pstM1 SER 287 HB3 -0.28 0.01 0.14 -0.04 3.93 3.76 1pstM1 GLY 288 H -0.08 0.24 0.04 -0.55 8.43 8.09 1pstM1 GLY 288 HA2 0.11 0.01 0.38 -0.51 4.01 4.00 1pstM1 GLY 288 HA3 0.02 0.10 0.50 -0.51 4.01 4.12 1pstM1 THR 289 H 0.00 0.21 -0.23 -0.55 8.28 7.71 1pstM1 THR 289 HA -0.02 0.04 0.34 -0.75 4.39 4.00 1pstM1 THR 289 HB 0.01 0.37 0.20 -0.04 4.32 4.85 1pstM1 THR 289 HG23 0.01 -0.06 -0.02 -0.04 1.22 1.10 1pstM1 VAL 290 H -0.03 0.53 0.12 -0.55 8.24 8.31 1pstM1 VAL 290 HA -0.03 0.20 1.02 -0.75 4.13 4.57 1pstM1 VAL 290 HB -0.00 -0.06 0.17 -0.04 2.12 2.19 1pstM1 VAL 290 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1pstM1 VAL 290 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.87 1pstM1 VAL 291 H -0.22 0.27 -0.02 -0.55 8.24 7.71 1pstM1 VAL 291 HA -0.30 0.15 0.90 -0.75 4.13 4.12 1pstM1 VAL 291 HB -1.72 -0.02 0.03 -0.04 2.12 0.37 1pstM1 VAL 291 HG13 -1.14 -0.04 -0.22 -0.04 0.97 -0.48 1pstM1 VAL 291 HG23 -0.72 0.00 -0.10 -0.04 0.95 0.10 1pstM1 ASP 292 H -0.18 0.27 0.13 -0.55 8.40 8.07 1pstM1 ASP 292 HA -0.09 0.17 0.51 -0.75 4.63 4.46 1pstM1 ASP 292 HB2 -0.09 -0.01 0.04 -0.04 2.71 2.61 1pstM1 ASP 292 HB3 -0.09 0.10 0.11 -0.04 2.70 2.78 1pstM1 ASN 293 H -0.31 0.12 -0.33 -0.55 8.53 7.47 1pstM1 ASN 293 HA -0.04 0.20 0.28 -0.75 4.76 4.45 1pstM1 ASN 293 HB2 -0.04 0.18 -0.33 -0.04 2.88 2.64 1pstM1 ASN 293 HB3 -0.03 -0.06 -0.05 -0.04 2.79 2.60 1pstM1 ASN 293 HD21 0.09 -0.02 -0.02 -0.04 7.03 7.04 1pstM1 ASN 293 HD22 0.02 0.10 -0.05 -0.04 7.74 7.76 1pstM1 TRP 294 H 0.26 0.70 0.14 -0.55 7.97 8.52 1pstM1 TRP 294 HA 0.18 0.03 0.41 -0.75 4.62 4.49 1pstM1 TRP 294 HB2 0.22 0.15 -0.11 -0.04 3.23 3.46 1pstM1 TRP 294 HB3 0.24 0.11 -0.36 -0.04 3.23 3.19 1pstM1 TRP 294 HD1 0.05 0.23 -0.05 -0.04 7.22 7.40 1pstM1 TRP 294 HE1 -0.10 0.05 0.00 -0.04 10.20 10.11 1pstM1 TRP 294 HE3 -0.44 0.08 0.07 -0.04 7.59 7.26 1pstM1 TRP 294 HZ2 -0.13 0.02 -0.05 -0.04 7.44 7.23 1pstM1 TRP 294 HZ3 -2.02 0.02 0.02 -0.04 7.13 5.11 1pstM1 TRP 294 HH2 -0.32 -0.01 -0.00 -0.04 7.19 6.82 1pstM1 TYR 295 H 0.45 0.40 0.08 -0.55 8.29 8.67 1pstM1 TYR 295 HA -0.33 0.04 0.37 -0.75 4.56 3.89 1pstM1 TYR 295 HB2 0.09 0.10 0.12 -0.04 3.06 3.33 1pstM1 TYR 295 HB3 0.03 -0.09 0.07 -0.04 2.98 2.96 1pstM1 TYR 295 HD2 -0.49 -0.01 -0.05 -0.04 7.15 6.57 1pstM1 TYR 295 HE2 -0.09 0.00 -0.03 -0.04 6.85 6.69 1pstM1 VAL 296 H 0.14 0.09 -0.29 -0.55 8.24 7.63 1pstM1 VAL 296 HA -0.17 0.02 0.36 -0.75 4.13 3.59 1pstM1 VAL 296 HB 0.01 0.11 0.08 -0.04 2.12 2.28 1pstM1 VAL 296 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.77 1pstM1 VAL 296 HG23 0.06 -0.01 0.00 -0.04 0.95 0.96 1pstM1 TRP 297 H 0.16 0.33 -0.13 -0.55 7.97 7.78 1pstM1 TRP 297 HA -0.17 -0.00 0.24 -0.75 4.62 3.94 1pstM1 TRP 297 HB2 -0.24 -0.03 0.13 -0.04 3.23 3.05 1pstM1 TRP 297 HB3 0.16 0.17 0.17 -0.04 3.23 3.69 1pstM1 TRP 297 HD1 -0.14 -0.02 0.02 -0.04 7.22 7.03 1pstM1 TRP 297 HE1 0.13 -0.03 -0.01 -0.04 10.20 10.25 1pstM1 TRP 297 HE3 0.43 0.11 -0.14 -0.04 7.59 7.95 1pstM1 TRP 297 HZ2 0.27 -0.03 -0.01 -0.04 7.44 7.63 1pstM1 TRP 297 HZ3 0.22 -0.03 0.00 -0.04 7.13 7.29 1pstM1 TRP 297 HH2 0.14 -0.05 -0.00 -0.04 7.19 7.24 1pstM1 GLY 298 H 0.28 0.52 -0.26 -0.55 8.43 8.42 1pstM1 GLY 298 HA2 0.19 -0.02 0.41 -0.51 4.01 4.08 1pstM1 GLY 298 HA3 0.08 -0.01 0.34 -0.51 4.01 3.91 1pstM1 GLN 299 H -0.33 0.49 0.04 -0.55 8.47 8.13 1pstM1 GLN 299 HA -0.21 -0.08 0.23 -0.75 4.36 3.54 1pstM1 GLN 299 HB2 -0.30 0.14 0.17 -0.04 2.15 2.12 1pstM1 GLN 299 HB3 -0.23 -0.10 0.03 -0.04 2.02 1.68 1pstM1 GLN 299 HG2 -0.98 0.31 0.09 -0.04 2.40 1.78 1pstM1 GLN 299 HG3 -0.57 -0.10 -0.00 -0.04 2.39 1.68 1pstM1 GLN 299 HE21 -0.22 -0.05 0.00 -0.04 6.97 6.67 1pstM1 GLN 299 HE22 -0.85 0.07 0.05 -0.04 7.69 6.92 1pstM1 ASN 300 H -0.38 0.52 -0.43 -0.55 8.53 7.70 1pstM1 ASN 300 HA -0.23 0.01 0.49 -0.75 4.76 4.27 1pstM1 ASN 300 HB2 -0.23 -0.01 0.01 -0.04 2.88 2.60 1pstM1 ASN 300 HB3 -0.39 0.03 0.16 -0.04 2.79 2.55 1pstM1 ASN 300 HD21 -0.10 -0.04 -0.01 -0.04 7.03 6.84 1pstM1 ASN 300 HD22 -0.13 -0.02 -0.02 -0.04 7.74 7.53 1pstM1 HIS 301 H -0.16 0.38 0.16 -0.55 8.41 8.25 1pstM1 HIS 301 HA -0.17 0.07 0.29 -0.75 4.63 4.06 1pstM1 HIS 301 HB2 -0.18 0.08 0.02 -0.04 3.26 3.14 1pstM1 HIS 301 HB3 -0.16 -0.11 0.09 -0.04 3.20 2.98 1pstM1 HIS 301 HD2 -0.30 -0.12 0.16 -0.04 6.97 6.66 1pstM1 HIS 301 HE1 -2.00 -0.15 -0.06 -0.04 7.75 5.49