============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 2 0.900 72.989 14.879 110.221 -99.200 -91.000 HIS 11 0.900 66.439 28.876 109.764 -99.200 -91.000 PHE 24 1.000 50.448 25.048 106.027 -99.200 -91.000 PHE 28 1.000 63.232 32.422 93.353 -99.200 -91.000 TRP 35 1.040 53.810 28.556 104.105 -99.200 -91.000 TRP6 35 1.020 52.056 28.138 102.575 -99.200 -91.000 PHE 42 1.000 44.582 24.936 107.491 -99.200 -91.000 HIS 46 0.900 44.619 19.746 110.651 -99.200 -91.000 PHE 51 1.000 60.100 22.894 104.536 -99.200 -91.000 TYR 53 0.840 62.038 25.342 99.941 -99.200 -91.000 HIS 58 0.900 70.168 29.807 105.354 -99.200 -91.000 TYR 64 0.840 73.257 26.980 97.769 -99.200 -91.000 TYR 69 0.840 70.110 22.427 98.869 -99.200 -91.000 TYR 75 0.840 66.044 23.858 96.387 -99.200 -91.000 PHE 93 1.000 55.006 19.403 100.550 -99.200 -91.000 HIS 96 0.900 53.466 30.367 96.649 -99.200 -91.000 PHE 114 1.000 55.467 13.617 101.467 -99.200 -91.000 HIS 116 0.900 44.715 13.711 101.941 -99.200 -91.000 TYR 126 0.840 57.429 27.831 86.468 -99.200 -91.000 TYR 133 0.840 52.645 22.800 80.100 -99.200 -91.000 TYR 134 0.840 48.801 26.554 74.427 -99.200 -91.000 PHE 137 1.000 56.698 33.396 82.566 -99.200 -91.000 TYR 153 0.840 68.837 39.291 94.039 -99.200 -91.000 TRP 156 1.040 64.728 38.887 89.033 -99.200 -91.000 TRP6 156 1.020 64.552 37.835 91.140 -99.200 -91.000 PHE 160 1.000 59.801 36.279 89.596 -99.200 -91.000 PHE 181 1.000 61.022 37.437 95.058 -99.200 -91.000 PHE 192 1.000 64.393 27.800 95.332 -99.200 -91.000 PHE 197 1.000 61.178 30.633 88.382 -99.200 -91.000 PHE 198 1.000 65.934 29.159 82.594 -99.200 -91.000 HIS 201 0.900 60.553 18.482 87.611 -99.200 -91.000 TYR 230 0.840 49.553 19.206 80.621 -99.200 -91.000 HIS 232 0.900 41.183 17.771 87.887 -99.200 -91.000 HIS 234 0.900 48.579 15.236 80.725 -99.200 -91.000 TYR 237 0.840 45.087 7.372 92.410 -99.200 -91.000 HIS 248 0.900 52.486 31.548 91.329 -99.200 -91.000 HIS 251 0.900 51.428 32.056 99.733 -99.200 -91.000 HIS 254 0.900 43.065 37.594 96.948 -99.200 -91.000 TYR 265 0.840 42.028 17.559 99.007 -99.200 -91.000 HIS 269 0.900 39.701 13.740 100.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1womB1 GLY 0 HA2 0.01 0.00 0.18 -0.51 4.01 3.70 1womB1 GLY 0 HA3 0.03 0.04 0.16 -0.51 4.01 3.73 1womB1 HIS 1 H 0.10 0.18 0.17 -0.55 8.41 8.32 1womB1 HIS 1 HA 0.00 0.20 1.07 -0.75 4.63 5.15 1womB1 HIS 1 HB2 0.00 0.04 -0.02 -0.04 3.26 3.24 1womB1 HIS 1 HB3 0.00 0.06 -0.00 -0.04 3.20 3.22 1womB1 HIS 1 HD2 0.00 0.03 -0.03 -0.04 6.97 6.93 1womB1 HIS 1 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1womB1 MET 2 H 0.07 0.17 0.17 -0.55 8.47 8.33 1womB1 MET 2 HA 0.06 0.13 0.53 -0.75 4.52 4.49 1womB1 THR 3 H -0.00 0.09 -0.27 -0.55 8.28 7.55 1womB1 THR 3 HA -0.01 0.17 0.44 -0.75 4.39 4.24 1womB1 THR 3 HB -0.02 0.03 -0.05 -0.04 4.32 4.24 1womB1 THR 3 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.16 1womB1 SER 4 H -0.10 0.11 -0.42 -0.55 8.46 7.50 1womB1 SER 4 HA -0.09 0.06 0.43 -0.75 4.49 4.14 1womB1 SER 4 HB2 -0.22 0.12 0.16 -0.04 3.95 3.97 1womB1 SER 4 HB3 -0.49 0.14 0.16 -0.04 3.93 3.70 1womB1 ILE 5 H -0.08 0.44 -0.24 -0.55 8.25 7.82 1womB1 ILE 5 HA 0.01 0.01 0.43 -0.75 4.18 3.87 1womB1 ILE 5 HB 0.03 0.18 0.14 -0.04 1.89 2.19 1womB1 ILE 5 HG12 0.09 -0.06 0.01 -0.04 1.49 1.49 1womB1 ILE 5 HG13 0.04 0.17 0.11 -0.04 1.21 1.48 1womB1 ILE 5 HG23 0.04 0.02 -0.24 -0.04 0.93 0.70 1womB1 ILE 5 HD13 0.13 -0.01 -0.00 -0.04 0.88 0.96 1womB1 LEU 6 H -0.00 0.42 -0.18 -0.55 8.37 8.06 1womB1 LEU 6 HA 0.03 0.01 0.32 -0.75 4.35 3.96 1womB1 LEU 6 HB2 -0.00 -0.00 0.18 -0.04 1.64 1.78 1womB1 LEU 6 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1womB1 LEU 6 HG 0.02 0.03 -0.02 -0.04 1.64 1.64 1womB1 LEU 6 HD13 0.02 0.04 -0.06 -0.04 0.93 0.88 1womB1 LEU 6 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1womB1 SER 7 H -0.03 0.34 -0.53 -0.55 8.46 7.70 1womB1 SER 7 HA -0.10 0.06 0.53 -0.75 4.49 4.23 1womB1 SER 7 HB2 -0.05 0.05 0.09 -0.04 3.95 4.00 1womB1 SER 7 HB3 -0.05 0.07 0.20 -0.04 3.93 4.11 1womB1 ARG 8 H -0.00 0.76 0.12 -0.55 8.46 8.79 1womB1 ARG 8 HA 0.07 -0.13 0.44 -0.75 4.34 3.96 1womB1 ARG 8 HB2 0.03 -0.04 0.16 -0.04 1.90 2.01 1womB1 ARG 8 HB3 0.06 0.10 0.25 -0.04 1.80 2.17 1womB1 ARG 8 HG2 0.17 -0.04 -0.19 -0.04 1.67 1.57 1womB1 ARG 8 HG3 0.11 -0.05 0.03 -0.04 1.67 1.73 1womB1 ARG 8 HD2 0.12 0.09 -0.03 -0.04 3.22 3.36 1womB1 ARG 8 HD3 0.18 -0.07 -0.06 -0.04 3.22 3.22 1womB1 ASN 9 H 0.12 0.70 -0.14 -0.55 8.53 8.65 1womB1 ASN 9 HA 0.28 0.21 0.72 -0.75 4.76 5.23 1womB1 ASN 9 HB2 0.12 0.07 0.04 -0.04 2.88 3.07 1womB1 ASN 9 HB3 0.25 -0.04 0.17 -0.04 2.79 3.13 1womB1 ASN 9 HD21 0.21 -0.16 0.00 -0.04 7.03 7.05 1womB1 ASN 9 HD22 0.29 0.43 0.13 -0.04 7.74 8.55 1womB1 HIS 10 H 0.21 0.43 -0.55 -0.55 8.41 7.95 1womB1 HIS 10 HA 0.07 0.10 0.36 -0.75 4.63 4.41 1womB1 HIS 10 HB2 0.10 -0.09 -0.15 -0.04 3.26 3.09 1womB1 HIS 10 HB3 0.07 -0.05 0.17 -0.04 3.20 3.36 1womB1 HIS 10 HD2 0.06 -0.02 0.04 -0.04 6.97 7.01 1womB1 HIS 10 HE1 0.15 -0.33 0.12 -0.04 7.75 7.65 1womB1 VAL 11 H 0.11 0.34 -0.10 -0.55 8.24 8.04 1womB1 VAL 11 HA 0.18 0.32 0.67 -0.75 4.13 4.54 1womB1 VAL 11 HB 0.06 -0.09 0.09 -0.04 2.12 2.14 1womB1 VAL 11 HG13 0.07 0.01 -0.10 -0.04 0.97 0.90 1womB1 VAL 11 HG23 0.09 -0.02 -0.08 -0.04 0.95 0.90 1womB1 LYS 12 H 0.12 0.51 0.44 -0.55 8.42 8.93 1womB1 LYS 12 HA 0.05 0.12 0.77 -0.75 4.32 4.51 1womB1 LYS 12 HB2 0.07 -0.08 0.01 -0.04 1.87 1.84 1womB1 LYS 12 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 1womB1 LYS 12 HG2 0.05 0.03 -0.08 -0.04 1.46 1.42 1womB1 LYS 12 HG3 0.09 0.15 -0.48 -0.04 1.46 1.17 1womB1 LYS 12 HD2 0.07 -0.06 -0.09 -0.04 1.69 1.57 1womB1 LYS 12 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.60 1womB1 LYS 12 HE2 0.06 -0.07 -0.06 -0.04 2.99 2.88 1womB1 LYS 12 HE3 0.06 -0.00 -0.06 -0.04 2.99 2.94 1womB1 VAL 13 H 0.04 0.24 0.20 -0.55 8.24 8.17 1womB1 VAL 13 HA 0.06 0.40 1.05 -0.75 4.13 4.89 1womB1 VAL 13 HB 0.04 -0.04 0.04 -0.04 2.12 2.11 1womB1 VAL 13 HG13 0.05 0.03 -0.14 -0.04 0.97 0.86 1womB1 VAL 13 HG23 0.04 -0.00 -0.22 -0.04 0.95 0.73 1womB1 LYS 14 H 0.06 0.62 0.34 -0.55 8.42 8.89 1womB1 LYS 14 HA 0.04 0.17 0.94 -0.75 4.32 4.71 1womB1 LYS 14 HB2 0.04 -0.02 -0.01 -0.04 1.87 1.84 1womB1 LYS 14 HB3 0.03 -0.06 0.13 -0.04 1.79 1.85 1womB1 LYS 14 HG2 0.03 0.08 -0.24 -0.04 1.46 1.29 1womB1 LYS 14 HG3 0.04 0.00 -0.32 -0.04 1.46 1.14 1womB1 LYS 14 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.53 1womB1 LYS 14 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 1womB1 LYS 14 HE2 0.02 -0.00 -0.16 -0.04 2.99 2.81 1womB1 LYS 14 HE3 0.02 -0.03 -0.10 -0.04 2.99 2.84 1womB1 GLY 15 H 0.04 0.03 0.19 -0.55 8.43 8.14 1womB1 GLY 15 HA2 0.04 -0.03 0.40 -0.51 4.01 3.91 1womB1 GLY 15 HA3 0.07 0.18 0.64 -0.51 4.01 4.39 1womB1 SER 16 H 0.04 0.61 0.24 -0.55 8.46 8.81 1womB1 SER 16 HA 0.04 0.05 0.36 -0.75 4.49 4.18 1womB1 SER 16 HB2 0.01 -0.04 0.00 -0.04 3.95 3.88 1womB1 SER 16 HB3 0.02 0.07 -0.22 -0.04 3.93 3.75 1womB1 GLY 17 H 0.01 0.30 0.06 -0.55 8.43 8.25 1womB1 GLY 17 HA2 -0.03 0.02 0.28 -0.51 4.01 3.76 1womB1 GLY 17 HA3 -0.06 0.26 0.09 -0.51 4.01 3.78 1womB1 LYS 18 H -0.05 0.16 0.17 -0.55 8.42 8.15 1womB1 LYS 18 HA -0.00 0.06 0.45 -0.75 4.32 4.07 1womB1 LYS 18 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 1womB1 LYS 18 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 1womB1 LYS 18 HG2 0.01 0.03 -0.11 -0.04 1.46 1.35 1womB1 LYS 18 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1womB1 LYS 18 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 1womB1 LYS 18 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1womB1 LYS 18 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1womB1 LYS 18 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 1womB1 ALA 19 H -0.00 0.12 -0.12 -0.55 8.40 7.85 1womB1 ALA 19 HA 0.05 0.25 0.96 -0.75 4.34 4.84 1womB1 ALA 19 HB3 0.11 0.00 -0.00 -0.04 1.41 1.48 1womB1 SER 20 H 0.06 0.20 0.26 -0.55 8.46 8.43 1womB1 SER 20 HA 0.10 0.16 1.08 -0.75 4.49 5.08 1womB1 SER 20 HB2 0.04 0.09 0.07 -0.04 3.95 4.12 1womB1 SER 20 HB3 0.04 0.01 -0.01 -0.04 3.93 3.93 1womB1 ILE 21 H 0.04 0.65 0.29 -0.55 8.25 8.67 1womB1 ILE 21 HA -0.15 0.22 1.07 -0.75 4.18 4.56 1womB1 ILE 21 HB -0.12 -0.04 0.03 -0.04 1.89 1.72 1womB1 ILE 21 HG12 -0.31 0.02 -0.19 -0.04 1.49 0.97 1womB1 ILE 21 HG13 -0.21 -0.04 -0.43 -0.04 1.21 0.49 1womB1 ILE 21 HG23 -0.89 -0.01 -0.25 -0.04 0.93 -0.26 1womB1 ILE 21 HD13 -0.80 -0.00 -0.17 -0.04 0.88 -0.13 1womB1 MET 22 H -0.15 0.78 0.31 -0.55 8.47 8.87 1womB1 MET 22 HA 0.02 0.18 0.90 -0.75 4.52 4.87 1womB1 MET 22 HB2 0.09 0.01 -0.00 -0.04 2.15 2.20 1womB1 MET 22 HB3 0.10 -0.02 0.13 -0.04 2.03 2.20 1womB1 MET 22 HG2 0.27 0.00 -0.29 -0.04 2.63 2.57 1womB1 MET 22 HG3 0.18 0.01 -0.11 -0.04 2.56 2.60 1womB1 MET 22 HE3 0.02 0.00 -0.14 -0.04 2.10 1.94 1womB1 PHE 23 H 0.04 0.60 0.30 -0.55 8.34 8.73 1womB1 PHE 23 HA -0.78 0.31 1.06 -0.75 4.62 4.46 1womB1 PHE 23 HB2 -0.87 0.02 0.18 -0.04 3.15 2.44 1womB1 PHE 23 HB3 -2.66 -0.06 -0.06 -0.04 3.06 0.23 1womB1 PHE 23 HD2 -1.50 0.08 -0.11 -0.04 7.28 5.71 1womB1 PHE 23 HE2 -0.35 0.01 -0.15 -0.04 7.38 6.85 1womB1 PHE 23 HZ -0.69 0.03 -0.16 -0.04 7.32 6.46 1womB1 ALA 24 H -0.31 0.68 0.34 -0.55 8.40 8.56 1womB1 ALA 24 HA -0.35 0.22 0.87 -0.75 4.34 4.33 1womB1 ALA 24 HB3 0.33 -0.02 -0.02 -0.04 1.41 1.67 1womB1 PRO 25 HA 0.28 -0.00 0.43 -0.51 4.44 4.63 1womB1 PRO 25 HB2 0.20 0.22 -0.15 -0.04 2.28 2.51 1womB1 PRO 25 HB3 0.04 -0.05 -0.26 -0.04 2.02 1.71 1womB1 PRO 25 HG2 -0.21 -0.01 -0.00 -0.04 2.03 1.76 1womB1 PRO 25 HG3 0.11 -0.02 -0.20 -0.04 2.03 1.88 1womB1 PRO 25 HD2 -0.74 0.05 0.12 -0.04 3.68 3.07 1womB1 PRO 25 HD3 -0.67 0.29 0.27 -0.04 3.65 3.50 1womB1 GLY 26 H 0.29 0.03 0.05 -0.55 8.43 8.26 1womB1 GLY 26 HA2 0.19 0.10 0.70 -0.51 4.01 4.49 1womB1 GLY 26 HA3 0.17 -0.01 0.30 -0.51 4.01 3.96 1womB1 PHE 27 H 0.20 0.02 0.12 -0.55 8.34 8.14 1womB1 PHE 27 HA -0.31 0.09 0.40 -0.75 4.62 4.05 1womB1 PHE 27 HB2 -0.83 0.04 0.04 -0.04 3.15 2.36 1womB1 PHE 27 HB3 -0.04 -0.03 0.11 -0.04 3.06 3.06 1womB1 PHE 27 HD2 -0.56 -0.01 -0.23 -0.04 7.28 6.43 1womB1 PHE 27 HE2 0.01 0.10 0.01 -0.04 7.38 7.45 1womB1 PHE 27 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 1womB1 GLY 28 H -0.66 0.14 0.10 -0.55 8.43 7.46 1womB1 GLY 28 HA2 -0.21 0.01 0.28 -0.51 4.01 3.58 1womB1 GLY 28 HA3 0.11 0.06 0.32 -0.51 4.01 3.98 1womB1 CYS 29 H 0.12 0.30 -0.56 -0.55 8.50 7.81 1womB1 CYS 29 HA -0.04 0.19 0.95 -0.75 4.58 4.93 1womB1 CYS 29 HB2 0.08 -0.05 -0.09 -0.04 2.97 2.86 1womB1 CYS 29 HB3 -0.08 -0.03 0.05 -0.04 2.97 2.87 1womB1 ASP 30 H -0.06 0.11 0.15 -0.55 8.40 8.04 1womB1 ASP 30 HA -0.05 0.25 0.87 -0.75 4.63 4.95 1womB1 ASP 30 HB2 -0.08 0.01 0.14 -0.04 2.71 2.74 1womB1 ASP 30 HB3 -0.07 0.11 -0.06 -0.04 2.70 2.64 1womB1 GLN 31 H -0.05 0.25 0.08 -0.55 8.47 8.22 1womB1 GLN 31 HA 0.20 0.11 0.32 -0.75 4.36 4.23 1womB1 GLN 31 HB2 0.10 -0.01 0.10 -0.04 2.15 2.30 1womB1 GLN 31 HB3 0.00 0.18 0.05 -0.04 2.02 2.22 1womB1 GLN 31 HG2 0.02 -0.13 -0.01 -0.04 2.40 2.24 1womB1 GLN 31 HG3 0.05 -0.02 -0.24 -0.04 2.39 2.15 1womB1 GLN 31 HE21 0.15 0.58 -0.01 -0.04 6.97 7.65 1womB1 GLN 31 HE22 0.04 -0.11 -0.25 -0.04 7.69 7.32 1womB1 SER 32 H -0.02 0.09 -0.40 -0.55 8.46 7.58 1womB1 SER 32 HA -0.00 0.09 0.33 -0.75 4.49 4.16 1womB1 SER 32 HB2 -0.05 0.03 0.06 -0.04 3.95 3.95 1womB1 SER 32 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 1womB1 VAL 33 H -0.16 0.50 -0.33 -0.55 8.24 7.70 1womB1 VAL 33 HA -0.28 0.07 0.37 -0.75 4.13 3.53 1womB1 VAL 33 HB -0.64 -0.05 0.03 -0.04 2.12 1.41 1womB1 VAL 33 HG13 -0.23 -0.00 0.02 -0.04 0.97 0.72 1womB1 VAL 33 HG23 -0.65 0.08 -0.15 -0.04 0.95 0.19 1womB1 TRP 34 H 0.01 0.59 -0.44 -0.55 7.97 7.59 1womB1 TRP 34 HA -0.05 0.10 0.67 -0.75 4.62 4.59 1womB1 TRP 34 HB2 -0.16 0.26 0.07 -0.04 3.23 3.35 1womB1 TRP 34 HB3 -0.37 -0.15 0.12 -0.04 3.23 2.78 1womB1 TRP 34 HD1 -0.08 0.05 -0.02 -0.04 7.22 7.13 1womB1 TRP 34 HE1 -0.02 -0.03 -0.84 -0.04 10.20 9.27 1womB1 TRP 34 HE3 0.02 -0.12 -0.00 -0.04 7.59 7.46 1womB1 TRP 34 HZ2 0.06 0.27 -0.08 -0.04 7.44 7.65 1womB1 TRP 34 HZ3 0.15 -0.02 -0.12 -0.04 7.13 7.09 1womB1 TRP 34 HH2 -0.03 -0.03 -0.24 -0.04 7.19 6.85 1womB1 ASN 35 H -0.02 0.52 -0.31 -0.55 8.53 8.18 1womB1 ASN 35 HA 0.01 0.02 0.28 -0.75 4.76 4.32 1womB1 ASN 35 HB2 -0.05 0.13 0.12 -0.04 2.88 3.03 1womB1 ASN 35 HB3 -0.03 -0.02 -0.01 -0.04 2.79 2.69 1womB1 ASN 35 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.96 1womB1 ASN 35 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 1womB1 ALA 36 H -0.02 0.14 -0.43 -0.55 8.40 7.55 1womB1 ALA 36 HA -0.00 0.17 0.75 -0.75 4.34 4.51 1womB1 ALA 36 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1womB1 VAL 37 H 0.12 0.27 -0.10 -0.55 8.24 7.98 1womB1 VAL 37 HA 0.15 0.22 1.02 -0.75 4.13 4.77 1womB1 VAL 37 HB 0.46 -0.02 0.10 -0.04 2.12 2.61 1womB1 VAL 37 HG13 0.47 -0.00 -0.26 -0.04 0.97 1.14 1womB1 VAL 37 HG23 0.24 0.02 -0.08 -0.04 0.95 1.08 1womB1 ALA 38 H -0.02 0.38 0.17 -0.55 8.40 8.39 1womB1 ALA 38 HA -0.37 0.03 0.29 -0.75 4.34 3.54 1womB1 ALA 38 HB3 -0.69 0.02 -0.02 -0.04 1.41 0.68 1womB1 PRO 39 HA 0.02 0.04 0.39 -0.51 4.44 4.37 1womB1 PRO 39 HB2 0.00 0.02 -0.06 -0.04 2.28 2.20 1womB1 PRO 39 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 1womB1 PRO 39 HG2 0.00 0.03 -0.22 -0.04 2.03 1.81 1womB1 PRO 39 HG3 -0.00 0.23 0.01 -0.04 2.03 2.23 1womB1 PRO 39 HD2 0.01 0.01 -0.36 -0.04 3.68 3.29 1womB1 PRO 39 HD3 -0.02 0.07 -0.06 -0.04 3.65 3.59 1womB1 ALA 40 H 0.02 0.40 -0.58 -0.55 8.40 7.70 1womB1 ALA 40 HA -0.09 0.02 0.33 -0.75 4.34 3.85 1womB1 ALA 40 HB3 -0.24 0.04 0.04 -0.04 1.41 1.21 1womB1 PHE 41 H 0.23 0.52 -0.38 -0.55 8.34 8.15 1womB1 PHE 41 HA 0.14 0.14 0.75 -0.75 4.62 4.90 1womB1 PHE 41 HB2 0.12 0.12 -0.03 -0.04 3.15 3.31 1womB1 PHE 41 HB3 0.02 -0.04 -0.01 -0.04 3.06 3.00 1womB1 PHE 41 HD2 0.01 0.05 -0.09 -0.04 7.28 7.22 1womB1 PHE 41 HE2 0.09 -0.02 -0.17 -0.04 7.38 7.24 1womB1 PHE 41 HZ 0.08 0.03 -0.04 -0.04 7.32 7.35 1womB1 GLU 42 H 0.11 0.43 -0.23 -0.55 8.60 8.36 1womB1 GLU 42 HA 0.14 0.24 0.40 -0.75 4.29 4.32 1womB1 GLU 42 HB2 0.05 0.07 0.08 -0.04 2.09 2.25 1womB1 GLU 42 HB3 0.06 -0.12 0.10 -0.04 1.99 1.98 1womB1 GLU 42 HG2 0.07 -0.02 -0.13 -0.04 2.34 2.22 1womB1 GLU 42 HG3 0.07 0.07 0.07 -0.04 2.34 2.51 1womB1 GLU 43 H 0.06 0.14 -0.34 -0.55 8.60 7.91 1womB1 GLU 43 HA 0.02 0.02 0.41 -0.75 4.29 3.99 1womB1 GLU 43 HB2 0.01 0.07 0.07 -0.04 2.09 2.21 1womB1 GLU 43 HB3 0.00 0.01 -0.06 -0.04 1.99 1.90 1womB1 GLU 43 HG2 0.00 -0.04 0.03 -0.04 2.34 2.30 1womB1 GLU 43 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1womB1 ASP 44 H 0.12 0.16 -0.21 -0.55 8.40 7.92 1womB1 ASP 44 HA -0.09 0.24 1.02 -0.75 4.63 5.05 1womB1 ASP 44 HB2 -0.24 0.01 -0.01 -0.04 2.71 2.42 1womB1 ASP 44 HB3 -0.23 -0.05 0.17 -0.04 2.70 2.54 1womB1 HIS 45 H 0.14 0.29 -0.15 -0.55 8.41 8.15 1womB1 HIS 45 HA 0.05 0.16 0.60 -0.75 4.63 4.69 1womB1 HIS 45 HB2 0.14 0.03 -0.23 -0.04 3.26 3.16 1womB1 HIS 45 HB3 0.06 -0.03 -0.14 -0.04 3.20 3.05 1womB1 HIS 45 HD2 0.03 -0.05 -0.27 -0.04 6.97 6.63 1womB1 HIS 45 HE1 0.18 -0.03 -0.12 -0.04 7.75 7.74 1womB1 ARG 46 H 0.13 0.50 0.21 -0.55 8.46 8.75 1womB1 ARG 46 HA 0.08 0.31 0.50 -0.75 4.34 4.47 1womB1 ARG 46 HB2 0.06 -0.08 0.12 -0.04 1.90 1.96 1womB1 ARG 46 HB3 0.05 0.02 -0.04 -0.04 1.80 1.79 1womB1 ARG 46 HG2 0.04 0.09 -0.04 -0.04 1.67 1.72 1womB1 ARG 46 HG3 0.04 0.03 -0.02 -0.04 1.67 1.68 1womB1 ARG 46 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1womB1 ARG 46 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.18 1womB1 VAL 47 H 0.10 0.69 0.19 -0.55 8.24 8.67 1womB1 VAL 47 HA 0.13 0.17 0.86 -0.75 4.13 4.54 1womB1 VAL 47 HB 0.07 -0.12 0.00 -0.04 2.12 2.03 1womB1 VAL 47 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.76 1womB1 VAL 47 HG23 0.18 0.05 -0.31 -0.04 0.95 0.84 1womB1 ILE 48 H 0.11 0.77 0.37 -0.55 8.25 8.96 1womB1 ILE 48 HA 0.09 0.31 1.10 -0.75 4.18 4.92 1womB1 ILE 48 HB 0.09 -0.10 0.09 -0.04 1.89 1.93 1womB1 ILE 48 HG12 0.06 0.04 -0.13 -0.04 1.49 1.42 1womB1 ILE 48 HG13 0.06 -0.01 -0.29 -0.04 1.21 0.92 1womB1 ILE 48 HG23 0.12 0.01 -0.13 -0.04 0.93 0.89 1womB1 ILE 48 HD13 0.04 -0.00 -0.15 -0.04 0.88 0.72 1womB1 LEU 49 H 0.11 0.63 0.39 -0.55 8.37 8.95 1womB1 LEU 49 HA 0.09 0.18 1.02 -0.75 4.35 4.88 1womB1 LEU 49 HB2 0.08 0.00 0.06 -0.04 1.64 1.74 1womB1 LEU 49 HB3 0.07 -0.06 0.07 -0.04 1.64 1.68 1womB1 LEU 49 HG 0.01 0.01 -0.36 -0.04 1.64 1.26 1womB1 LEU 49 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 1womB1 LEU 49 HD23 -0.12 0.03 -0.05 -0.04 0.89 0.71 1womB1 PHE 50 H -0.07 0.25 0.29 -0.55 8.34 8.25 1womB1 PHE 50 HA 0.07 0.31 0.46 -0.75 4.62 4.71 1womB1 PHE 50 HB2 0.06 0.18 0.13 -0.04 3.15 3.47 1womB1 PHE 50 HB3 0.05 0.05 -0.35 -0.04 3.06 2.78 1womB1 PHE 50 HD2 -0.00 0.10 -0.32 -0.04 7.28 7.02 1womB1 PHE 50 HE2 -0.04 -0.05 -0.31 -0.04 7.38 6.94 1womB1 PHE 50 HZ 0.24 -0.03 -0.15 -0.04 7.32 7.33 1womB1 ASP 51 H 0.24 0.70 0.14 -0.55 8.40 8.94 1womB1 ASP 51 HA -0.28 0.09 0.94 -0.75 4.63 4.63 1womB1 ASP 51 HB2 -0.04 0.05 -0.07 -0.04 2.71 2.61 1womB1 ASP 51 HB3 -0.13 0.04 0.08 -0.04 2.70 2.65 1womB1 TYR 52 H -0.05 0.12 0.11 -0.55 8.29 7.91 1womB1 TYR 52 HA 0.26 0.12 0.53 -0.75 4.56 4.71 1womB1 TYR 52 HB2 0.02 -0.03 -0.11 -0.04 3.06 2.90 1womB1 TYR 52 HB3 0.15 0.01 -0.05 -0.04 2.98 3.05 1womB1 TYR 52 HD2 0.33 0.00 -0.05 -0.04 7.15 7.39 1womB1 TYR 52 HE2 0.37 0.10 -0.18 -0.04 6.85 7.09 1womB1 VAL 53 H 0.04 0.12 0.05 -0.55 8.24 7.91 1womB1 VAL 53 HA 0.26 0.10 0.37 -0.75 4.13 4.10 1womB1 VAL 53 HB -0.64 -0.06 0.09 -0.04 2.12 1.47 1womB1 VAL 53 HG13 0.23 0.07 -0.31 -0.04 0.97 0.92 1womB1 VAL 53 HG23 0.20 0.02 -0.00 -0.04 0.95 1.13 1womB1 GLY 54 H -0.20 0.10 0.10 -0.55 8.43 7.88 1womB1 GLY 54 HA2 -0.03 -0.04 0.17 -0.51 4.01 3.60 1womB1 GLY 54 HA3 -0.25 0.22 0.84 -0.51 4.01 4.30 1womB1 SER 55 H -0.80 0.25 -0.01 -0.55 8.46 7.35 1womB1 SER 55 HA -0.16 0.11 0.92 -0.75 4.49 4.61 1womB1 SER 55 HB2 -0.09 0.04 -0.15 -0.04 3.95 3.71 1womB1 SER 55 HB3 -0.04 0.00 -0.14 -0.04 3.93 3.72 1womB1 GLY 56 H -0.10 0.04 0.10 -0.55 8.43 7.93 1womB1 GLY 56 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 1womB1 GLY 56 HA3 -0.02 0.15 0.31 -0.51 4.01 3.94 1womB1 HIS 57 H 0.27 0.09 -0.06 -0.55 8.41 8.16 1womB1 HIS 57 HA 0.05 0.19 0.62 -0.75 4.63 4.74 1womB1 HIS 57 HB2 0.21 -0.23 0.22 -0.04 3.26 3.42 1womB1 HIS 57 HB3 -0.14 0.41 -0.15 -0.04 3.20 3.28 1womB1 HIS 57 HD2 0.10 0.30 0.01 -0.04 6.97 7.33 1womB1 HIS 57 HE1 -0.00 0.11 -0.34 -0.04 7.75 7.47 1womB1 SER 58 H 0.15 0.19 0.20 -0.55 8.46 8.45 1womB1 SER 58 HA -0.02 0.20 0.79 -0.75 4.49 4.72 1womB1 SER 58 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 1womB1 SER 58 HB3 0.03 0.06 0.07 -0.04 3.93 4.04 1womB1 ASP 59 H -0.40 0.15 0.09 -0.55 8.40 7.69 1womB1 ASP 59 HA -0.16 0.11 0.40 -0.75 4.63 4.22 1womB1 LEU 60 H -0.31 0.27 -1.56 -0.55 8.37 6.22 1womB1 LEU 60 HA 0.19 0.01 0.28 -0.75 4.35 4.08 1womB1 LEU 60 HB2 0.11 0.03 -0.07 -0.04 1.64 1.68 1womB1 LEU 60 HB3 0.00 0.11 0.01 -0.04 1.64 1.71 1womB1 LEU 60 HG 0.06 0.02 -0.16 -0.04 1.64 1.51 1womB1 LEU 60 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 1womB1 LEU 60 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 1womB1 ARG 61 H -0.03 0.26 -0.20 -0.55 8.46 7.94 1womB1 ARG 61 HA 0.06 0.14 0.54 -0.75 4.34 4.32 1womB1 ALA 62 H 0.05 0.36 -0.58 -0.55 8.40 7.69 1womB1 ALA 62 HA 0.08 0.15 0.62 -0.75 4.34 4.44 1womB1 ALA 62 HB3 0.08 0.03 0.09 -0.04 1.41 1.56 1womB1 TYR 63 H 0.23 0.25 -0.52 -0.55 8.29 7.70 1womB1 TYR 63 HA 0.19 0.06 0.51 -0.75 4.56 4.56 1womB1 TYR 63 HB2 0.09 -0.02 -0.03 -0.04 3.06 3.06 1womB1 TYR 63 HB3 0.08 0.07 0.10 -0.04 2.98 3.20 1womB1 TYR 63 HD2 -0.04 0.05 -0.13 -0.04 7.15 6.98 1womB1 TYR 63 HE2 0.01 0.03 -0.09 -0.04 6.85 6.77 1womB1 ASP 64 H 0.06 0.22 0.12 -0.55 8.40 8.26 1womB1 ASP 64 HA -0.11 0.20 0.81 -0.75 4.63 4.77 1womB1 ASP 64 HB2 -0.07 0.17 0.02 -0.04 2.71 2.79 1womB1 ASP 64 HB3 -0.22 -0.06 0.23 -0.04 2.70 2.61 1womB1 LEU 65 H -0.18 0.29 0.06 -0.55 8.37 8.00 1womB1 LEU 65 HA -0.30 0.09 0.19 -0.75 4.35 3.58 1womB1 LEU 65 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.57 1womB1 LEU 65 HB3 -0.01 0.05 0.05 -0.04 1.64 1.68 1womB1 LEU 65 HG 0.05 0.02 0.02 -0.04 1.64 1.68 1womB1 LEU 65 HD13 0.21 0.00 -0.02 -0.04 0.93 1.08 1womB1 LEU 65 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1womB1 ASN 66 H -0.16 -0.08 -0.89 -0.55 8.53 6.85 1womB1 ASN 66 HA -0.07 0.20 0.67 -0.75 4.76 4.80 1womB1 ASN 66 HB2 -0.12 -0.08 0.10 -0.04 2.88 2.74 1womB1 ASN 66 HB3 -0.08 0.05 -0.01 -0.04 2.79 2.70 1womB1 ASN 66 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.96 1womB1 ASN 66 HD22 -0.07 -0.00 -0.00 -0.04 7.74 7.63 1womB1 ARG 67 H -0.27 0.11 0.11 -0.55 8.46 7.85 1womB1 ARG 67 HA -0.22 0.08 0.45 -0.75 4.34 3.90 1womB1 ARG 67 HB2 -0.46 -0.03 0.14 -0.04 1.90 1.51 1womB1 ARG 67 HB3 -0.30 0.02 0.15 -0.04 1.80 1.63 1womB1 ARG 67 HG2 -0.55 -0.04 0.17 -0.04 1.67 1.21 1womB1 ARG 67 HG3 -1.85 0.04 -0.05 -0.04 1.67 -0.24 1womB1 ARG 67 HD2 -0.28 0.00 0.05 -0.04 3.22 2.95 1womB1 ARG 67 HD3 -0.33 0.05 0.05 -0.04 3.22 2.95 1womB1 TYR 68 H -0.35 0.39 -0.32 -0.55 8.29 7.46 1womB1 TYR 68 HA -0.29 0.14 0.68 -0.75 4.56 4.34 1womB1 TYR 68 HB2 -0.30 0.04 -0.08 -0.04 3.06 2.67 1womB1 TYR 68 HB3 -0.04 0.03 0.05 -0.04 2.98 2.98 1womB1 TYR 68 HD2 -0.97 -0.04 -0.11 -0.04 7.15 5.99 1womB1 TYR 68 HE2 -0.18 0.10 -0.12 -0.04 6.85 6.61 1womB1 GLN 69 H -0.03 0.33 -0.56 -0.55 8.47 7.66 1womB1 GLN 69 HA 0.13 0.08 0.56 -0.75 4.36 4.38 1womB1 GLN 69 HB2 0.01 0.24 0.21 -0.04 2.15 2.56 1womB1 GLN 69 HB3 0.01 0.08 0.15 -0.04 2.02 2.22 1womB1 GLN 69 HG2 0.05 -0.04 -0.08 -0.04 2.40 2.29 1womB1 GLN 69 HG3 0.05 -0.03 0.10 -0.04 2.39 2.47 1womB1 GLN 69 HE21 0.00 -0.05 0.01 -0.04 6.97 6.90 1womB1 GLN 69 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 1womB1 THR 70 H 0.07 0.16 -0.04 -0.55 8.28 7.92 1womB1 THR 70 HA 0.14 0.28 0.85 -0.75 4.39 4.91 1womB1 THR 70 HB 0.06 0.10 -0.02 -0.04 4.32 4.43 1womB1 THR 70 HG23 0.02 -0.05 0.06 -0.04 1.22 1.21 1womB1 LEU 71 H 0.20 0.29 0.11 -0.55 8.37 8.42 1womB1 LEU 71 HA 0.43 0.08 0.32 -0.75 4.35 4.42 1womB1 LEU 71 HB2 0.19 0.02 0.04 -0.04 1.64 1.85 1womB1 LEU 71 HB3 0.14 -0.01 0.03 -0.04 1.64 1.77 1womB1 LEU 71 HG 0.19 0.23 -0.06 -0.04 1.64 1.96 1womB1 LEU 71 HD13 0.26 0.00 -0.05 -0.04 0.93 1.11 1womB1 LEU 71 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 1womB1 ASP 72 H 0.10 0.01 -0.67 -0.55 8.40 7.30 1womB1 ASP 72 HA 0.04 0.12 0.39 -0.75 4.63 4.42 1womB1 ASP 72 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 1womB1 ASP 72 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1womB1 GLY 73 H -0.04 0.41 0.08 -0.55 8.43 8.34 1womB1 GLY 73 HA2 -0.20 -0.03 0.35 -0.51 4.01 3.63 1womB1 GLY 73 HA3 -0.42 0.23 0.20 -0.51 4.01 3.51 1womB1 TYR 74 H 0.17 0.23 -0.46 -0.55 8.29 7.68 1womB1 TYR 74 HA 0.31 0.00 0.44 -0.75 4.56 4.56 1womB1 TYR 74 HB2 0.08 0.16 0.04 -0.04 3.06 3.30 1womB1 TYR 74 HB3 0.05 -0.00 -0.04 -0.04 2.98 2.95 1womB1 TYR 74 HD2 -0.13 -0.02 -0.06 -0.04 7.15 6.90 1womB1 TYR 74 HE2 -0.36 0.08 -0.17 -0.04 6.85 6.36 1womB1 ALA 75 H 0.17 0.45 -0.16 -0.55 8.40 8.32 1womB1 ALA 75 HA 0.13 0.06 0.39 -0.75 4.34 4.16 1womB1 ALA 75 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1womB1 GLN 76 H 0.06 0.46 -0.24 -0.55 8.47 8.20 1womB1 GLN 76 HA 0.03 0.04 0.38 -0.75 4.36 4.05 1womB1 GLN 76 HB2 -0.02 0.00 0.04 -0.04 2.15 2.13 1womB1 GLN 76 HB3 -0.02 0.20 0.14 -0.04 2.02 2.30 1womB1 GLN 76 HG2 -0.04 -0.04 -0.02 -0.04 2.40 2.26 1womB1 GLN 76 HG3 0.01 -0.04 -0.13 -0.04 2.39 2.19 1womB1 GLN 76 HE21 0.00 0.05 -0.03 -0.04 6.97 6.96 1womB1 GLN 76 HE22 0.01 -0.07 -0.01 -0.04 7.69 7.58 1womB1 ASP 77 H 0.15 0.46 -0.15 -0.55 8.40 8.31 1womB1 ASP 77 HA 0.11 -0.03 0.37 -0.75 4.63 4.33 1womB1 ASP 77 HB2 0.35 0.21 0.16 -0.04 2.71 3.38 1womB1 ASP 77 HB3 0.23 0.01 -0.04 -0.04 2.70 2.87 1womB1 VAL 78 H 0.15 0.40 -0.42 -0.55 8.24 7.82 1womB1 VAL 78 HA -0.18 0.01 0.34 -0.75 4.13 3.54 1womB1 VAL 78 HB 0.11 0.23 0.08 -0.04 2.12 2.51 1womB1 VAL 78 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.92 1womB1 VAL 78 HG23 0.35 0.03 -0.09 -0.04 0.95 1.20 1womB1 LEU 79 H 0.06 0.44 -0.12 -0.55 8.37 8.20 1womB1 LEU 79 HA 0.04 0.06 0.42 -0.75 4.35 4.11 1womB1 LEU 79 HB2 0.04 0.07 0.20 -0.04 1.64 1.91 1womB1 LEU 79 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 1womB1 LEU 79 HG 0.04 -0.00 -0.02 -0.04 1.64 1.62 1womB1 LEU 79 HD13 0.14 0.04 -0.06 -0.04 0.93 1.01 1womB1 LEU 79 HD23 0.03 0.00 -0.07 -0.04 0.89 0.82 1womB1 ASP 80 H 0.03 0.72 -0.12 -0.55 8.40 8.47 1womB1 ASP 80 HA 0.02 -0.01 0.36 -0.75 4.63 4.25 1womB1 ASP 80 HB2 0.04 0.18 0.18 -0.04 2.71 3.06 1womB1 ASP 80 HB3 0.05 -0.09 -0.02 -0.04 2.70 2.60 1womB1 VAL 81 H -0.05 0.59 -0.15 -0.55 8.24 8.07 1womB1 VAL 81 HA -0.03 -0.04 0.34 -0.75 4.13 3.65 1womB1 VAL 81 HB -0.22 0.11 0.07 -0.04 2.12 2.05 1womB1 VAL 81 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.65 1womB1 VAL 81 HG23 -0.23 0.07 -0.00 -0.04 0.95 0.74 1womB1 CYS 82 H -0.04 0.58 -0.18 -0.55 8.50 8.32 1womB1 CYS 82 HA -0.04 -0.01 0.28 -0.75 4.58 4.06 1womB1 CYS 82 HB2 -0.05 0.10 0.10 -0.04 2.97 3.08 1womB1 CYS 82 HB3 -0.11 0.01 -0.10 -0.04 2.97 2.73 1womB1 GLU 83 H -0.02 0.54 -0.34 -0.55 8.60 8.23 1womB1 GLU 83 HA -0.02 0.06 0.46 -0.75 4.29 4.04 1womB1 GLU 83 HB2 -0.01 0.08 0.09 -0.04 2.09 2.21 1womB1 GLU 83 HB3 0.00 0.08 0.19 -0.04 1.99 2.22 1womB1 GLU 83 HG2 -0.00 -0.07 -0.02 -0.04 2.34 2.20 1womB1 GLU 83 HG3 0.00 -0.05 -0.15 -0.04 2.34 2.10 1womB1 ALA 84 H 0.00 0.77 0.08 -0.55 8.40 8.71 1womB1 ALA 84 HA 0.02 -0.07 0.43 -0.75 4.34 3.97 1womB1 ALA 84 HB3 0.02 -0.00 0.14 -0.04 1.41 1.53 1womB1 LEU 85 H -0.01 0.55 -0.39 -0.55 8.37 7.98 1womB1 LEU 85 HA 0.01 0.04 0.52 -0.75 4.35 4.16 1womB1 LEU 85 HB2 -0.01 0.06 -0.01 -0.04 1.64 1.64 1womB1 LEU 85 HB3 0.01 -0.05 0.05 -0.04 1.64 1.60 1womB1 LEU 85 HG 0.00 0.14 -0.05 -0.04 1.64 1.69 1womB1 LEU 85 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1womB1 LEU 85 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 1womB1 ASP 86 H -0.01 0.42 -0.65 -0.55 8.40 7.62 1womB1 ASP 86 HA -0.02 0.06 0.35 -0.75 4.63 4.27 1womB1 ASP 86 HB2 -0.00 -0.02 -0.21 -0.04 2.71 2.43 1womB1 ASP 86 HB3 -0.01 0.03 0.12 -0.04 2.70 2.80 1womB1 LEU 87 H -0.03 0.49 -0.10 -0.55 8.37 8.18 1womB1 LEU 87 HA -0.03 0.08 0.54 -0.75 4.35 4.19 1womB1 LEU 87 HB2 -0.07 -0.00 -0.09 -0.04 1.64 1.44 1womB1 LEU 87 HB3 -0.06 -0.03 -0.08 -0.04 1.64 1.43 1womB1 LEU 87 HG -0.02 0.02 -0.12 -0.04 1.64 1.47 1womB1 LEU 87 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 1womB1 LEU 87 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.79 1womB1 LYS 88 H -0.04 0.05 0.21 -0.55 8.42 8.08 1womB1 LYS 88 HA -0.05 0.14 0.77 -0.75 4.32 4.43 1womB1 LYS 88 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 1womB1 LYS 88 HB3 -0.03 -0.04 0.19 -0.04 1.79 1.87 1womB1 LYS 88 HG2 -0.03 0.05 -0.13 -0.04 1.46 1.31 1womB1 LYS 88 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 1womB1 LYS 88 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1womB1 LYS 88 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1womB1 LYS 88 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 1womB1 LYS 88 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1womB1 GLU 89 H -0.05 0.09 0.25 -0.55 8.60 8.35 1womB1 GLU 89 HA -0.13 0.42 0.68 -0.75 4.29 4.51 1womB1 GLU 89 HB2 -0.03 -0.00 -0.25 -0.04 2.09 1.77 1womB1 GLU 89 HB3 -0.01 -0.10 -0.06 -0.04 1.99 1.78 1womB1 GLU 89 HG2 -0.00 -0.16 -0.20 -0.04 2.34 1.94 1womB1 GLU 89 HG3 -0.04 0.28 -0.28 -0.04 2.34 2.26 1womB1 THR 90 H -0.07 0.45 0.31 -0.55 8.28 8.42 1womB1 THR 90 HA 0.02 0.04 0.71 -0.75 4.39 4.41 1womB1 THR 90 HB -0.03 0.04 -0.21 -0.04 4.32 4.08 1womB1 THR 90 HG23 -0.02 0.03 -0.20 -0.04 1.22 0.99 1womB1 VAL 91 H 0.02 0.72 0.42 -0.55 8.24 8.85 1womB1 VAL 91 HA 0.14 -0.01 0.77 -0.75 4.13 4.28 1womB1 VAL 91 HB -0.15 -0.01 0.20 -0.04 2.12 2.13 1womB1 VAL 91 HG13 -0.14 -0.01 -0.15 -0.04 0.97 0.64 1womB1 VAL 91 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.87 1womB1 PHE 92 H 0.19 0.59 0.31 -0.55 8.34 8.87 1womB1 PHE 92 HA -0.06 0.22 1.09 -0.75 4.62 5.11 1womB1 PHE 92 HB2 0.30 0.05 -0.08 -0.04 3.15 3.37 1womB1 PHE 92 HB3 -0.02 0.03 0.20 -0.04 3.06 3.23 1womB1 PHE 92 HD2 0.08 -0.01 -0.19 -0.04 7.28 7.12 1womB1 PHE 92 HE2 0.15 -0.02 -0.17 -0.04 7.38 7.30 1womB1 PHE 92 HZ 0.23 0.01 -0.13 -0.04 7.32 7.39 1womB1 VAL 93 H -0.81 0.89 0.32 -0.55 8.24 8.09 1womB1 VAL 93 HA -0.31 0.26 1.04 -0.75 4.13 4.36 1womB1 VAL 93 HB -1.49 0.01 0.11 -0.04 2.12 0.70 1womB1 VAL 93 HG13 -0.33 -0.03 -0.20 -0.04 0.97 0.37 1womB1 VAL 93 HG23 -0.74 -0.01 -0.16 -0.04 0.95 -0.01 1womB1 GLY 94 H -0.04 0.79 0.35 -0.55 8.43 8.98 1womB1 GLY 94 HA2 0.07 0.19 0.95 -0.51 4.01 4.71 1womB1 GLY 94 HA3 0.20 0.03 -0.09 -0.51 4.01 3.64 1womB1 HIS 95 H 0.47 0.57 0.10 -0.55 8.41 9.01 1womB1 HIS 95 HA 0.03 0.23 0.97 -0.75 4.63 5.10 1womB1 HIS 95 HB2 -0.40 -0.01 0.02 -0.04 3.26 2.83 1womB1 HIS 95 HB3 -0.06 0.03 0.09 -0.04 3.20 3.22 1womB1 HIS 95 HD2 -0.34 0.10 0.10 -0.04 6.97 6.79 1womB1 HIS 95 HE1 0.05 -0.01 -0.06 -0.04 7.75 7.68 1womB1 SER 96 H -0.21 0.90 0.26 -0.55 8.46 8.86 1womB1 SER 96 HA -0.00 0.42 0.31 -0.75 4.49 4.46 1womB1 SER 96 HB2 -0.94 0.12 0.04 -0.04 3.95 3.13 1womB1 SER 96 HB3 -0.43 -0.08 0.03 -0.04 3.93 3.41 1womB1 VAL 97 H 0.06 0.07 0.23 -0.55 8.24 8.06 1womB1 VAL 97 HA 0.11 0.11 0.35 -0.75 4.13 3.94 1womB1 VAL 97 HB -0.07 0.02 0.12 -0.04 2.12 2.15 1womB1 VAL 97 HG13 -0.03 -0.03 -0.05 -0.04 0.97 0.82 1womB1 VAL 97 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 1womB1 GLY 98 H 0.13 0.51 -0.40 -0.55 8.43 8.13 1womB1 GLY 98 HA2 0.38 0.03 0.29 -0.51 4.01 4.19 1womB1 GLY 98 HA3 0.35 0.19 0.06 -0.51 4.01 4.10 1womB1 ALA 99 H 0.16 0.40 -0.73 -0.55 8.40 7.69 1womB1 ALA 99 HA 0.33 0.05 0.29 -0.75 4.34 4.26 1womB1 ALA 99 HB3 0.11 0.09 -0.07 -0.04 1.41 1.50 1womB1 LEU 100 H 0.12 0.26 -0.39 -0.55 8.37 7.81 1womB1 LEU 100 HA 0.03 0.06 0.30 -0.75 4.35 3.99 1womB1 LEU 100 HB2 0.10 -0.01 0.05 -0.04 1.64 1.74 1womB1 LEU 100 HB3 0.10 0.06 -0.05 -0.04 1.64 1.70 1womB1 LEU 100 HG 0.18 0.12 -0.02 -0.04 1.64 1.88 1womB1 LEU 100 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.80 1womB1 LEU 100 HD23 0.06 -0.04 -0.18 -0.04 0.89 0.69 1womB1 ILE 101 H 0.15 0.45 -0.25 -0.55 8.25 8.05 1womB1 ILE 101 HA 0.05 0.01 0.35 -0.75 4.18 3.84 1womB1 ILE 101 HB 0.33 0.15 0.04 -0.04 1.89 2.37 1womB1 ILE 101 HG12 0.14 -0.05 -0.03 -0.04 1.49 1.51 1womB1 ILE 101 HG13 0.13 0.28 0.03 -0.04 1.21 1.61 1womB1 ILE 101 HG23 0.31 -0.01 -0.34 -0.04 0.93 0.84 1womB1 ILE 101 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.65 1womB1 GLY 102 H 0.09 0.48 -0.34 -0.55 8.43 8.11 1womB1 GLY 102 HA2 -0.96 0.02 0.33 -0.51 4.01 2.88 1womB1 GLY 102 HA3 -1.37 0.09 0.18 -0.51 4.01 2.40 1womB1 MET 103 H -0.15 0.50 -0.19 -0.55 8.47 8.07 1womB1 MET 103 HA -0.23 0.04 0.32 -0.75 4.52 3.90 1womB1 MET 103 HB2 -0.06 0.05 0.04 -0.04 2.15 2.14 1womB1 MET 103 HB3 -0.08 0.08 0.05 -0.04 2.03 2.04 1womB1 MET 103 HG2 -0.07 -0.03 -0.16 -0.04 2.63 2.32 1womB1 MET 103 HG3 -0.05 0.05 -0.04 -0.04 2.56 2.47 1womB1 MET 103 HE3 -0.03 0.02 -0.22 -0.04 2.10 1.82 1womB1 LEU 104 H -0.14 0.55 -0.30 -0.55 8.37 7.93 1womB1 LEU 104 HA -0.12 -0.01 0.34 -0.75 4.35 3.81 1womB1 LEU 104 HB2 -0.07 0.19 0.15 -0.04 1.64 1.86 1womB1 LEU 104 HB3 -0.07 -0.09 -0.04 -0.04 1.64 1.39 1womB1 LEU 104 HG -0.22 0.18 -0.03 -0.04 1.64 1.52 1womB1 LEU 104 HD13 -0.14 -0.04 -0.16 -0.04 0.93 0.56 1womB1 LEU 104 HD23 -0.31 -0.02 -0.04 -0.04 0.89 0.48 1womB1 ALA 105 H -0.22 0.46 -0.25 -0.55 8.40 7.84 1womB1 ALA 105 HA -0.03 -0.02 0.46 -0.75 4.34 4.00 1womB1 ALA 105 HB3 -0.13 0.02 0.06 -0.04 1.41 1.32 1womB1 SER 106 H -0.41 0.60 -0.17 -0.55 8.46 7.94 1womB1 SER 106 HA 0.03 0.02 0.17 -0.75 4.49 3.95 1womB1 SER 106 HB2 -0.13 -0.03 -0.00 -0.04 3.95 3.74 1womB1 SER 106 HB3 -0.60 0.03 -0.00 -0.04 3.93 3.32 1womB1 ILE 107 H -0.09 0.42 -0.28 -0.55 8.25 7.75 1womB1 ILE 107 HA -0.01 0.09 0.46 -0.75 4.18 3.96 1womB1 ILE 107 HB -0.01 -0.03 0.04 -0.04 1.89 1.84 1womB1 ILE 107 HG12 -0.05 -0.13 0.03 -0.04 1.49 1.30 1womB1 ILE 107 HG13 -0.05 0.33 0.11 -0.04 1.21 1.56 1womB1 ILE 107 HG23 -0.04 0.07 -0.12 -0.04 0.93 0.80 1womB1 ILE 107 HD13 -0.02 -0.03 -0.21 -0.04 0.88 0.59 1womB1 ARG 108 H -0.01 0.24 -0.38 -0.55 8.46 7.76 1womB1 ARG 108 HA 0.01 0.05 0.55 -0.75 4.34 4.19 1womB1 ARG 108 HB2 0.02 0.14 0.12 -0.04 1.90 2.15 1womB1 ARG 108 HB3 0.01 -0.08 0.01 -0.04 1.80 1.71 1womB1 ARG 108 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.58 1womB1 ARG 108 HG3 -0.01 0.08 0.03 -0.04 1.67 1.73 1womB1 ARG 108 HD2 -0.01 -0.09 -0.03 -0.04 3.22 3.06 1womB1 ARG 108 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.18 1womB1 ARG 109 H 0.09 0.41 -0.18 -0.55 8.46 8.22 1womB1 ARG 109 HA 0.03 0.14 0.79 -0.75 4.34 4.54 1womB1 ARG 109 HB2 0.11 -0.00 0.12 -0.04 1.90 2.10 1womB1 ARG 109 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 1womB1 ARG 109 HG2 0.05 -0.09 -0.47 -0.04 1.67 1.12 1womB1 ARG 109 HG3 0.04 -0.05 -0.08 -0.04 1.67 1.53 1womB1 ARG 109 HD2 0.01 0.25 0.01 -0.04 3.22 3.45 1womB1 ARG 109 HD3 0.01 -0.07 -0.12 -0.04 3.22 3.00 1womB1 PRO 110 HA 0.15 0.02 0.48 -0.51 4.44 4.58 1womB1 PRO 110 HB2 0.01 0.01 -0.02 -0.04 2.28 2.25 1womB1 PRO 110 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 1womB1 PRO 110 HG2 0.01 -0.08 0.03 -0.04 2.03 1.95 1womB1 PRO 110 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1womB1 PRO 110 HD2 0.02 0.10 -0.17 -0.04 3.68 3.59 1womB1 PRO 110 HD3 0.03 0.34 -0.21 -0.04 3.65 3.77 1womB1 GLU 111 H 0.01 0.07 -0.42 -0.55 8.60 7.71 1womB1 GLU 111 HA -0.02 0.12 0.44 -0.75 4.29 4.07 1womB1 GLU 111 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 1womB1 GLU 111 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 1womB1 GLU 111 HG2 -0.05 0.15 -0.36 -0.04 2.34 2.03 1womB1 GLU 111 HG3 -0.03 -0.05 -0.04 -0.04 2.34 2.18 1womB1 LEU 112 H -0.05 0.58 -0.29 -0.55 8.37 8.07 1womB1 LEU 112 HA -0.23 0.35 0.63 -0.75 4.35 4.34 1womB1 LEU 112 HB2 -0.20 -0.05 0.08 -0.04 1.64 1.42 1womB1 LEU 112 HB3 -0.88 0.01 -0.03 -0.04 1.64 0.70 1womB1 LEU 112 HG -0.67 -0.09 -0.13 -0.04 1.64 0.71 1womB1 LEU 112 HD13 -0.20 -0.00 -0.21 -0.04 0.93 0.47 1womB1 LEU 112 HD23 -0.13 -0.03 -0.07 -0.04 0.89 0.62 1womB1 PHE 113 H 0.06 0.36 -0.16 -0.55 8.34 8.05 1womB1 PHE 113 HA 0.03 0.20 1.12 -0.75 4.62 5.21 1womB1 PHE 113 HB2 -0.03 0.02 -0.02 -0.04 3.15 3.08 1womB1 PHE 113 HB3 0.03 -0.00 -0.00 -0.04 3.06 3.04 1womB1 PHE 113 HD2 0.02 0.06 -0.14 -0.04 7.28 7.18 1womB1 PHE 113 HE2 -0.02 0.00 -0.28 -0.04 7.38 7.05 1womB1 PHE 113 HZ -0.10 -0.05 -0.22 -0.04 7.32 6.90 1womB1 SER 114 H 0.17 0.32 0.19 -0.55 8.46 8.59 1womB1 SER 114 HA 0.00 0.23 0.79 -0.75 4.49 4.76 1womB1 SER 114 HB2 0.16 0.02 0.01 -0.04 3.95 4.10 1womB1 SER 114 HB3 0.10 -0.02 -0.06 -0.04 3.93 3.91 1womB1 HIS 115 H 0.26 0.13 0.20 -0.55 8.41 8.45 1womB1 HIS 115 HA 0.06 0.32 0.52 -0.75 4.63 4.78 1womB1 HIS 115 HB2 0.09 -0.14 -0.08 -0.04 3.26 3.09 1womB1 HIS 115 HB3 0.22 -0.03 -0.20 -0.04 3.20 3.15 1womB1 HIS 115 HD2 -0.22 -0.03 -0.19 -0.04 6.97 6.48 1womB1 HIS 115 HE1 -0.05 0.01 -0.11 -0.04 7.75 7.55 1womB1 LEU 116 H 0.11 0.48 0.07 -0.55 8.37 8.49 1womB1 LEU 116 HA 0.14 0.22 1.01 -0.75 4.35 4.96 1womB1 LEU 116 HB2 0.02 0.13 0.20 -0.04 1.64 1.95 1womB1 LEU 116 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.54 1womB1 LEU 116 HG -0.04 0.06 -0.25 -0.04 1.64 1.36 1womB1 LEU 116 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 1womB1 LEU 116 HD23 -0.28 0.00 -0.15 -0.04 0.89 0.43 1womB1 VAL 117 H 0.02 0.74 0.23 -0.55 8.24 8.69 1womB1 VAL 117 HA -0.13 0.11 0.90 -0.75 4.13 4.25 1womB1 VAL 117 HB -0.19 -0.05 0.15 -0.04 2.12 1.99 1womB1 VAL 117 HG13 -0.12 -0.02 -0.16 -0.04 0.97 0.63 1womB1 VAL 117 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.65 1womB1 MET 118 H -0.05 0.91 0.38 -0.55 8.47 9.17 1womB1 MET 118 HA 0.07 0.19 1.04 -0.75 4.52 5.07 1womB1 MET 118 HB2 0.02 -0.00 0.20 -0.04 2.15 2.32 1womB1 MET 118 HB3 0.06 -0.08 -0.04 -0.04 2.03 1.93 1womB1 MET 118 HG2 0.08 -0.02 -0.20 -0.04 2.63 2.45 1womB1 MET 118 HG3 0.03 0.09 -0.29 -0.04 2.56 2.35 1womB1 MET 118 HE3 0.05 0.00 -0.30 -0.04 2.10 1.81 1womB1 VAL 119 H 0.10 0.72 0.30 -0.55 8.24 8.81 1womB1 VAL 119 HA 0.05 0.11 0.87 -0.75 4.13 4.41 1womB1 VAL 119 HB 0.15 -0.08 0.18 -0.04 2.12 2.33 1womB1 VAL 119 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.87 1womB1 VAL 119 HG23 0.14 0.02 -0.15 -0.04 0.95 0.92 1womB1 GLY 120 H 0.05 0.67 0.33 -0.55 8.43 8.93 1womB1 GLY 120 HA2 0.11 0.05 0.45 -0.51 4.01 4.11 1womB1 GLY 120 HA3 0.04 -0.01 0.52 -0.51 4.01 4.05 1womB1 PRO 121 HA 0.09 0.09 0.38 -0.51 4.44 4.49 1womB1 PRO 121 HB2 0.06 0.03 -0.14 -0.04 2.28 2.19 1womB1 PRO 121 HB3 0.07 -0.02 -0.11 -0.04 2.02 1.91 1womB1 PRO 121 HG2 0.06 0.04 -0.13 -0.04 2.03 1.96 1womB1 PRO 121 HG3 0.04 0.08 -0.06 -0.04 2.03 2.05 1womB1 PRO 121 HD2 0.06 0.08 0.04 -0.04 3.68 3.82 1womB1 PRO 121 HD3 0.05 0.08 -0.50 -0.04 3.65 3.24 1womB1 SER 122 H 0.04 0.17 -0.04 -0.55 8.46 8.08 1womB1 SER 122 HA -0.03 0.14 0.45 -0.75 4.49 4.30 1womB1 SER 122 HB2 -0.14 0.17 -0.13 -0.04 3.95 3.81 1womB1 SER 122 HB3 -0.39 -0.07 -0.11 -0.04 3.93 3.31 1womB1 PRO 123 HA 0.05 0.14 0.54 -0.51 4.44 4.65 1womB1 PRO 123 HB2 -0.07 -0.16 -0.28 -0.04 2.28 1.74 1womB1 PRO 123 HB3 0.02 0.13 -0.06 -0.04 2.02 2.06 1womB1 PRO 123 HG2 -0.23 0.02 0.00 -0.04 2.03 1.78 1womB1 PRO 123 HG3 -0.03 0.10 -0.01 -0.04 2.03 2.05 1womB1 PRO 123 HD2 0.04 0.17 0.18 -0.04 3.68 4.03 1womB1 PRO 123 HD3 0.04 0.16 -0.00 -0.04 3.65 3.81 1womB1 CYS 124 H -0.11 0.27 -0.15 -0.55 8.50 7.97 1womB1 CYS 124 HA -0.00 0.34 0.60 -0.75 4.58 4.75 1womB1 CYS 124 HB2 -0.10 -0.04 -0.01 -0.04 2.97 2.77 1womB1 CYS 124 HB3 -0.00 -0.01 -0.03 -0.04 2.97 2.88 1womB1 TYR 125 H 0.26 0.33 0.18 -0.55 8.29 8.51 1womB1 TYR 125 HA 0.14 0.32 0.79 -0.75 4.56 5.05 1womB1 TYR 125 HB2 -0.03 0.10 0.13 -0.04 3.06 3.22 1womB1 TYR 125 HB3 0.05 -0.02 0.13 -0.04 2.98 3.10 1womB1 TYR 125 HD2 0.08 0.17 0.13 -0.04 7.15 7.49 1womB1 TYR 125 HE2 0.03 0.08 -0.09 -0.04 6.85 6.83 1womB1 LEU 126 H 0.16 0.07 -0.18 -0.55 8.37 7.87 1womB1 LEU 126 HA 0.14 0.18 0.67 -0.75 4.35 4.59 1womB1 LEU 126 HB2 0.11 -0.01 0.00 -0.04 1.64 1.70 1womB1 LEU 126 HB3 0.08 0.09 -0.05 -0.04 1.64 1.72 1womB1 LEU 126 HG 0.12 0.04 -0.04 -0.04 1.64 1.71 1womB1 LEU 126 HD13 0.10 0.01 -0.03 -0.04 0.93 0.97 1womB1 LEU 126 HD23 0.11 -0.01 -0.16 -0.04 0.89 0.79 1womB1 ASN 127 H 0.06 0.72 0.38 -0.55 8.53 9.15 1womB1 ASN 127 HA -0.07 -0.22 0.68 -0.75 4.76 4.40 1womB1 ASN 127 HB2 0.03 0.15 0.18 -0.04 2.88 3.20 1womB1 ASN 127 HB3 0.05 0.05 0.02 -0.04 2.79 2.87 1womB1 ASN 127 HD21 -0.07 0.09 -0.19 -0.04 7.03 6.82 1womB1 ASN 127 HD22 -0.01 -0.01 -0.22 -0.04 7.74 7.45 1womB1 ASP 128 H -0.19 0.63 0.36 -0.55 8.40 8.65 1womB1 ASP 128 HA -0.03 0.14 0.84 -0.75 4.63 4.83 1womB1 ASP 128 HB2 0.04 -0.03 -0.20 -0.04 2.71 2.48 1womB1 ASP 128 HB3 0.03 -0.03 0.18 -0.04 2.70 2.84 1womB1 PRO 129 HA -0.52 0.03 0.30 -0.51 4.44 3.74 1womB1 PRO 129 HB2 0.10 0.06 -0.01 -0.04 2.28 2.39 1womB1 PRO 129 HB3 0.39 0.01 0.03 -0.04 2.02 2.41 1womB1 PRO 129 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 1womB1 PRO 129 HG3 0.08 0.02 0.00 -0.04 2.03 2.09 1womB1 PRO 129 HD2 -0.00 0.16 0.01 -0.04 3.68 3.81 1womB1 PRO 129 HD3 0.05 0.02 -0.09 -0.04 3.65 3.59 1womB1 PRO 130 HA -0.02 0.02 0.30 -0.51 4.44 4.23 1womB1 PRO 130 HB2 0.07 0.06 0.07 -0.04 2.28 2.43 1womB1 PRO 130 HB3 0.06 0.01 0.07 -0.04 2.02 2.11 1womB1 PRO 130 HG2 0.01 0.06 -0.04 -0.04 2.03 2.02 1womB1 PRO 130 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1womB1 PRO 130 HD2 -0.01 0.10 0.40 -0.04 3.68 4.12 1womB1 PRO 130 HD3 0.00 0.09 0.03 -0.04 3.65 3.73 1womB1 GLU 131 H -0.11 0.21 -0.09 -0.55 8.60 8.06 1womB1 GLU 131 HA 0.01 0.13 0.60 -0.75 4.29 4.28 1womB1 GLU 131 HB2 0.08 0.02 -0.03 -0.04 2.09 2.12 1womB1 GLU 131 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 1womB1 GLU 131 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.26 1womB1 GLU 131 HG3 -0.04 -0.01 0.15 -0.04 2.34 2.40 1womB1 TYR 132 H -0.17 0.56 0.14 -0.55 8.29 8.26 1womB1 TYR 132 HA -0.34 0.23 0.96 -0.75 4.56 4.65 1womB1 TYR 132 HB2 -0.37 0.03 -0.10 -0.04 3.06 2.58 1womB1 TYR 132 HB3 -0.26 -0.00 0.08 -0.04 2.98 2.76 1womB1 TYR 132 HD2 -0.71 0.04 -0.07 -0.04 7.15 6.37 1womB1 TYR 132 HE2 -0.33 -0.00 -0.08 -0.04 6.85 6.40 1womB1 TYR 133 H -0.56 0.28 -0.06 -0.55 8.29 7.39 1womB1 TYR 133 HA -0.31 -0.04 0.95 -0.75 4.56 4.41 1womB1 TYR 133 HB2 -0.22 0.02 0.08 -0.04 3.06 2.90 1womB1 TYR 133 HB3 -0.19 -0.02 0.00 -0.04 2.98 2.73 1womB1 TYR 133 HD2 -0.08 -0.01 -0.11 -0.04 7.15 6.91 1womB1 TYR 133 HE2 -0.02 0.06 -0.09 -0.04 6.85 6.76 1womB1 GLY 134 H -0.43 0.38 -0.00 -0.55 8.43 7.84 1womB1 GLY 134 HA2 -0.43 0.11 0.32 -0.51 4.01 3.50 1womB1 GLY 134 HA3 -0.13 0.04 -0.34 -0.51 4.01 3.08 1womB1 GLY 135 H -0.08 -0.09 -0.34 -0.55 8.43 7.37 1womB1 GLY 135 HA2 -0.17 -0.07 0.21 -0.51 4.01 3.47 1womB1 GLY 135 HA3 -0.19 0.29 0.72 -0.51 4.01 4.33 1womB1 PHE 136 H 0.10 0.16 -0.01 -0.55 8.34 8.04 1womB1 PHE 136 HA -0.02 0.16 0.93 -0.75 4.62 4.94 1womB1 PHE 136 HB2 0.02 0.37 -0.01 -0.04 3.15 3.49 1womB1 PHE 136 HB3 -0.04 -0.13 -0.05 -0.04 3.06 2.81 1womB1 PHE 136 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.21 1womB1 PHE 136 HE2 -0.02 0.00 0.07 -0.04 7.38 7.40 1womB1 PHE 136 HZ -0.05 -0.09 -0.10 -0.04 7.32 7.03 1womB1 GLU 137 H 0.18 0.17 0.20 -0.55 8.60 8.61 1womB1 GLU 137 HA 0.08 0.22 0.94 -0.75 4.29 4.77 1womB1 GLU 137 HB2 0.06 -0.09 0.15 -0.04 2.09 2.17 1womB1 GLU 137 HB3 0.05 -0.01 0.11 -0.04 1.99 2.09 1womB1 GLU 137 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 1womB1 GLU 137 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1womB1 GLU 138 H 0.07 0.26 0.19 -0.55 8.60 8.58 1womB1 GLU 138 HA 0.13 0.13 0.37 -0.75 4.29 4.16 1womB1 GLU 138 HB2 0.07 0.09 0.19 -0.04 2.09 2.40 1womB1 GLU 138 HB3 0.06 -0.09 0.17 -0.04 1.99 2.09 1womB1 GLU 138 HG2 0.05 0.03 -0.02 -0.04 2.34 2.36 1womB1 GLU 138 HG3 0.10 -0.03 -0.08 -0.04 2.34 2.29 1womB1 GLU 139 H 0.06 0.12 -0.15 -0.55 8.60 8.08 1womB1 GLU 139 HA 0.05 0.08 0.35 -0.75 4.29 4.01 1womB1 GLU 139 HB2 0.04 -0.02 0.03 -0.04 2.09 2.09 1womB1 GLU 139 HB3 0.03 0.06 0.00 -0.04 1.99 2.04 1womB1 GLU 139 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1womB1 GLU 139 HG3 0.02 0.04 0.03 -0.04 2.34 2.40 1womB1 GLN 140 H 0.07 0.13 -0.27 -0.55 8.47 7.86 1womB1 GLN 140 HA 0.05 0.06 0.48 -0.75 4.36 4.20 1womB1 GLN 140 HB2 0.17 -0.04 0.28 -0.04 2.15 2.52 1womB1 GLN 140 HB3 0.23 0.08 0.06 -0.04 2.02 2.35 1womB1 GLN 140 HG2 0.07 0.05 0.07 -0.04 2.40 2.55 1womB1 GLN 140 HG3 0.06 -0.07 0.07 -0.04 2.39 2.40 1womB1 GLN 140 HE21 -0.04 0.07 0.03 -0.04 6.97 7.00 1womB1 GLN 140 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 1womB1 LEU 141 H 0.01 0.51 -0.04 -0.55 8.37 8.30 1womB1 LEU 141 HA -0.36 0.05 0.46 -0.75 4.35 3.75 1womB1 LEU 141 HB2 -0.08 0.10 0.08 -0.04 1.64 1.70 1womB1 LEU 141 HB3 -0.75 -0.00 -0.05 -0.04 1.64 0.80 1womB1 LEU 141 HG -0.15 -0.05 -0.10 -0.04 1.64 1.30 1womB1 LEU 141 HD13 -0.22 0.02 -0.17 -0.04 0.93 0.51 1womB1 LEU 141 HD23 -1.03 0.01 -0.04 -0.04 0.89 -0.21 1womB1 LEU 142 H 0.12 0.66 -0.02 -0.55 8.37 8.59 1womB1 LEU 142 HA 0.25 0.03 0.40 -0.75 4.35 4.27 1womB1 LEU 142 HB2 0.07 0.02 0.14 -0.04 1.64 1.82 1womB1 LEU 142 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.57 1womB1 LEU 142 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 1womB1 LEU 142 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.79 1womB1 LEU 142 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.94 1womB1 GLY 143 H 0.02 0.56 -0.30 -0.55 8.43 8.16 1womB1 GLY 143 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 1womB1 GLY 143 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 1womB1 LEU 144 H -0.07 0.49 -0.08 -0.55 8.37 8.16 1womB1 LEU 144 HA 0.04 0.00 0.43 -0.75 4.35 4.06 1womB1 LEU 144 HB2 -0.28 0.10 0.17 -0.04 1.64 1.59 1womB1 LEU 144 HB3 -0.14 -0.03 -0.02 -0.04 1.64 1.41 1womB1 LEU 144 HG -0.08 0.12 0.08 -0.04 1.64 1.71 1womB1 LEU 144 HD13 -0.37 -0.01 -0.02 -0.04 0.93 0.49 1womB1 LEU 144 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1womB1 LEU 145 H -0.09 0.70 -0.09 -0.55 8.37 8.35 1womB1 LEU 145 HA -0.22 -0.02 0.33 -0.75 4.35 3.70 1womB1 LEU 145 HB2 0.20 0.07 0.09 -0.04 1.64 1.96 1womB1 LEU 145 HB3 0.08 0.07 0.19 -0.04 1.64 1.94 1womB1 LEU 145 HG 0.14 -0.01 -0.02 -0.04 1.64 1.70 1womB1 LEU 145 HD13 -0.05 -0.01 -0.27 -0.04 0.93 0.56 1womB1 LEU 145 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1womB1 GLU 146 H -0.03 0.81 -0.12 -0.55 8.60 8.72 1womB1 GLU 146 HA -0.05 -0.04 0.39 -0.75 4.29 3.83 1womB1 GLU 146 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 1womB1 GLU 146 HB3 -0.02 0.19 0.22 -0.04 1.99 2.34 1womB1 GLU 146 HG2 -0.01 -0.01 -0.25 -0.04 2.34 2.03 1womB1 GLU 146 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 1womB1 MET 147 H -0.04 0.60 -0.13 -0.55 8.47 8.36 1womB1 MET 147 HA 0.00 -0.09 0.36 -0.75 4.52 4.04 1womB1 MET 147 HB2 0.05 0.03 0.12 -0.04 2.15 2.31 1womB1 MET 147 HB3 0.12 0.12 0.12 -0.04 2.03 2.36 1womB1 MET 147 HG2 0.16 0.10 -0.07 -0.04 2.63 2.78 1womB1 MET 147 HG3 0.07 -0.08 0.06 -0.04 2.56 2.58 1womB1 MET 147 HE3 0.07 0.01 -0.22 -0.04 2.10 1.92 1womB1 MET 148 H -0.33 0.57 -0.30 -0.55 8.47 7.86 1womB1 MET 148 HA -0.57 -0.03 0.32 -0.75 4.52 3.49 1womB1 MET 148 HB2 -0.49 0.32 0.18 -0.04 2.15 2.12 1womB1 MET 148 HB3 -0.50 -0.08 -0.05 -0.04 2.03 1.35 1womB1 MET 148 HG2 -3.21 -0.07 -0.01 -0.04 2.63 -0.70 1womB1 MET 148 HG3 -1.87 0.11 -0.03 -0.04 2.56 0.72 1womB1 MET 148 HE3 -0.63 0.01 -0.23 -0.04 2.10 1.21 1womB1 GLU 149 H -0.12 0.39 -0.20 -0.55 8.60 8.12 1womB1 GLU 149 HA -0.01 0.04 0.51 -0.75 4.29 4.08 1womB1 GLU 149 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.05 1womB1 GLU 149 HB3 -0.04 0.10 0.19 -0.04 1.99 2.20 1womB1 GLU 149 HG2 -0.01 0.02 -0.28 -0.04 2.34 2.03 1womB1 GLU 149 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.24 1womB1 LYS 150 H -0.02 0.45 0.07 -0.55 8.42 8.36 1womB1 LYS 150 HA 0.01 0.01 0.40 -0.75 4.32 3.99 1womB1 LYS 150 HB2 0.01 -0.01 0.06 -0.04 1.87 1.90 1womB1 LYS 150 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1womB1 LYS 150 HG2 -0.01 0.29 0.06 -0.04 1.46 1.75 1womB1 LYS 150 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 1womB1 LYS 150 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1womB1 LYS 150 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1womB1 LYS 150 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1womB1 LYS 150 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1womB1 ASN 151 H 0.04 0.64 -0.20 -0.55 8.53 8.46 1womB1 ASN 151 HA 0.09 0.08 0.76 -0.75 4.76 4.93 1womB1 ASN 151 HB2 0.05 0.08 -0.11 -0.04 2.88 2.86 1womB1 ASN 151 HB3 0.07 0.02 0.11 -0.04 2.79 2.95 1womB1 ASN 151 HD21 0.09 -0.10 -0.00 -0.04 7.03 6.97 1womB1 ASN 151 HD22 0.10 0.13 0.06 -0.04 7.74 7.98 1womB1 TYR 152 H 0.21 0.19 0.05 -0.55 8.29 8.19 1womB1 TYR 152 HA 0.11 0.16 0.56 -0.75 4.56 4.63 1womB1 TYR 152 HB2 0.00 0.23 0.21 -0.04 3.06 3.46 1womB1 TYR 152 HB3 0.07 -0.11 0.19 -0.04 2.98 3.09 1womB1 TYR 152 HD2 0.00 0.06 -0.09 -0.04 7.15 7.08 1womB1 TYR 152 HE2 0.04 0.03 -0.07 -0.04 6.85 6.81 1womB1 ILE 153 H 0.27 0.14 0.05 -0.55 8.25 8.15 1womB1 ILE 153 HA 0.26 0.12 0.41 -0.75 4.18 4.21 1womB1 ILE 153 HB 0.12 -0.05 0.09 -0.04 1.89 2.02 1womB1 ILE 153 HG12 0.19 -0.05 0.14 -0.04 1.49 1.73 1womB1 ILE 153 HG13 0.12 0.04 0.06 -0.04 1.21 1.40 1womB1 ILE 153 HG23 0.10 0.02 -0.08 -0.04 0.93 0.92 1womB1 ILE 153 HD13 0.24 0.02 0.04 -0.04 0.88 1.14 1womB1 GLY 154 H 0.12 0.11 -0.22 -0.55 8.43 7.89 1womB1 GLY 154 HA2 0.05 0.04 0.38 -0.51 4.01 3.97 1womB1 GLY 154 HA3 0.07 0.08 0.24 -0.51 4.01 3.88 1womB1 TRP 155 H 0.21 0.37 -0.38 -0.55 7.97 7.63 1womB1 TRP 155 HA -0.07 -0.03 0.40 -0.75 4.62 4.17 1womB1 TRP 155 HB2 -0.14 0.09 -0.10 -0.04 3.23 3.03 1womB1 TRP 155 HB3 -0.29 0.24 0.22 -0.04 3.23 3.36 1womB1 TRP 155 HD1 -0.23 -0.01 -0.01 -0.04 7.22 6.93 1womB1 TRP 155 HE1 -0.75 -0.05 -0.09 -0.04 10.20 9.28 1womB1 TRP 155 HE3 -0.79 0.14 -0.00 -0.04 7.59 6.89 1womB1 TRP 155 HZ2 -1.03 -0.02 -0.08 -0.04 7.44 6.27 1womB1 TRP 155 HZ3 -0.42 0.04 -0.03 -0.04 7.13 6.68 1womB1 TRP 155 HH2 -0.08 -0.01 -0.06 -0.04 7.19 6.99 1womB1 ALA 156 H 0.13 0.67 -0.02 -0.55 8.40 8.63 1womB1 ALA 156 HA -0.78 -0.01 0.37 -0.75 4.34 3.16 1womB1 ALA 156 HB3 0.16 0.07 0.11 -0.04 1.41 1.71 1womB1 THR 157 H -0.03 0.44 -0.23 -0.55 8.28 7.91 1womB1 THR 157 HA -0.04 0.04 0.55 -0.75 4.39 4.19 1womB1 THR 157 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 1womB1 THR 157 HG23 0.01 0.17 0.14 -0.04 1.22 1.49 1womB1 VAL 158 H -0.13 0.60 -0.04 -0.55 8.24 8.13 1womB1 VAL 158 HA -0.07 0.01 0.50 -0.75 4.13 3.82 1womB1 VAL 158 HB -0.12 0.09 0.22 -0.04 2.12 2.28 1womB1 VAL 158 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.73 1womB1 VAL 158 HG23 -0.02 0.01 0.03 -0.04 0.95 0.94 1womB1 PHE 159 H -0.45 0.94 0.01 -0.55 8.34 8.29 1womB1 PHE 159 HA -0.33 0.00 0.46 -0.75 4.62 3.99 1womB1 PHE 159 HB2 -1.47 0.02 0.05 -0.04 3.15 1.72 1womB1 PHE 159 HB3 -1.39 0.10 0.01 -0.04 3.06 1.74 1womB1 PHE 159 HD2 -0.74 0.02 -0.03 -0.04 7.28 6.48 1womB1 PHE 159 HE2 -0.23 0.01 -0.05 -0.04 7.38 7.06 1womB1 PHE 159 HZ -0.50 0.00 -0.03 -0.04 7.32 6.75 1womB1 ALA 160 H -0.14 0.42 -0.31 -0.55 8.40 7.83 1womB1 ALA 160 HA -0.06 0.01 0.42 -0.75 4.34 3.95 1womB1 ALA 160 HB3 -0.04 0.06 0.10 -0.04 1.41 1.49 1womB1 ALA 161 H -0.10 0.44 -0.25 -0.55 8.40 7.95 1womB1 ALA 161 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 1womB1 ALA 161 HB3 -0.06 0.05 0.10 -0.04 1.41 1.46 1womB1 THR 162 H -0.11 0.43 -0.17 -0.55 8.28 7.89 1womB1 THR 162 HA -0.05 0.01 0.35 -0.75 4.39 3.94 1womB1 THR 162 HB -0.12 0.09 0.14 -0.04 4.32 4.39 1womB1 THR 162 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.09 1womB1 VAL 163 H -0.32 0.57 -0.15 -0.55 8.24 7.79 1womB1 VAL 163 HA -0.11 -0.02 0.39 -0.75 4.13 3.64 1womB1 VAL 163 HB -0.02 -0.09 0.04 -0.04 2.12 2.00 1womB1 VAL 163 HG13 -0.89 0.15 0.06 -0.04 0.97 0.24 1womB1 VAL 163 HG23 -0.12 0.03 -0.04 -0.04 0.95 0.79 1womB1 LEU 164 H -0.10 0.50 -0.21 -0.55 8.37 8.02 1womB1 LEU 164 HA -0.01 -0.10 0.49 -0.75 4.35 3.97 1womB1 LEU 164 HB2 -0.07 0.34 0.19 -0.04 1.64 2.05 1womB1 LEU 164 HB3 -0.04 -0.13 -0.06 -0.04 1.64 1.36 1womB1 LEU 164 HG -0.07 -0.05 -0.13 -0.04 1.64 1.34 1womB1 LEU 164 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.85 1womB1 LEU 164 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 1womB1 ASN 165 H -0.04 0.65 -0.12 -0.55 8.53 8.47 1womB1 ASN 165 HA -0.03 0.01 0.31 -0.75 4.76 4.30 1womB1 ASN 165 HB2 -0.02 0.12 -0.01 -0.04 2.88 2.93 1womB1 ASN 165 HB3 -0.00 0.06 0.03 -0.04 2.79 2.84 1womB1 ASN 165 HD21 -0.02 -0.15 0.12 -0.04 7.03 6.94 1womB1 ASN 165 HD22 -0.01 0.49 0.32 -0.04 7.74 8.50 1womB1 GLN 166 H -0.02 0.07 -0.46 -0.55 8.47 7.51 1womB1 GLN 166 HA -0.00 0.17 0.71 -0.75 4.36 4.48 1womB1 GLN 166 HB2 -0.00 -0.01 -0.03 -0.04 2.15 2.07 1womB1 GLN 166 HB3 0.00 -0.12 0.03 -0.04 2.02 1.90 1womB1 GLN 166 HG2 0.04 -0.05 -0.00 -0.04 2.40 2.34 1womB1 GLN 166 HG3 0.02 0.27 -0.46 -0.04 2.39 2.18 1womB1 GLN 166 HE21 0.12 -0.11 -0.01 -0.04 6.97 6.92 1womB1 GLN 166 HE22 0.04 0.27 -0.01 -0.04 7.69 7.94 1womB1 PRO 167 HA -0.03 0.07 0.38 -0.51 4.44 4.36 1womB1 PRO 167 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 1womB1 PRO 167 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 1womB1 PRO 167 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.00 1womB1 PRO 167 HG3 -0.02 0.07 0.01 -0.04 2.03 2.06 1womB1 PRO 167 HD2 -0.01 0.21 0.04 -0.04 3.68 3.88 1womB1 PRO 167 HD3 -0.02 0.13 -0.07 -0.04 3.65 3.65 1womB1 ASP 168 H -0.01 0.10 -0.53 -0.55 8.40 7.41 1womB1 ASP 168 HA -0.02 0.14 0.56 -0.75 4.63 4.56 1womB1 ASP 168 HB2 -0.01 0.02 0.17 -0.04 2.71 2.84 1womB1 ASP 168 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 1womB1 ARG 169 H -0.03 0.33 -0.66 -0.55 8.46 7.54 1womB1 ARG 169 HA -0.04 0.14 0.73 -0.75 4.34 4.42 1womB1 ARG 169 HB2 -0.03 0.01 -0.17 -0.04 1.90 1.67 1womB1 ARG 169 HB3 -0.04 -0.00 0.22 -0.04 1.80 1.94 1womB1 ARG 169 HG2 -0.07 0.01 0.09 -0.04 1.67 1.66 1womB1 ARG 169 HG3 -0.06 -0.19 0.11 -0.04 1.67 1.49 1womB1 ARG 169 HD2 -0.07 -0.02 0.09 -0.04 3.22 3.19 1womB1 ARG 169 HD3 -0.05 0.17 0.05 -0.04 3.22 3.34 1womB1 PRO 170 HA -0.04 0.07 0.45 -0.51 4.44 4.41 1womB1 PRO 170 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 1womB1 PRO 170 HB3 -0.03 0.11 0.12 -0.04 2.02 2.17 1womB1 PRO 170 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.96 1womB1 PRO 170 HG3 -0.03 0.10 0.04 -0.04 2.03 2.10 1womB1 PRO 170 HD2 -0.03 0.16 -0.02 -0.04 3.68 3.75 1womB1 PRO 170 HD3 -0.03 0.28 -0.04 -0.04 3.65 3.82 1womB1 GLU 171 H -0.05 0.16 -0.25 -0.55 8.60 7.92 1womB1 GLU 171 HA -0.05 0.09 0.43 -0.75 4.29 4.01 1womB1 GLU 171 HB2 -0.05 0.05 0.04 -0.04 2.09 2.08 1womB1 GLU 171 HB3 -0.05 0.03 0.08 -0.04 1.99 2.02 1womB1 GLU 171 HG2 -0.07 -0.00 -0.03 -0.04 2.34 2.20 1womB1 GLU 171 HG3 -0.06 0.07 -0.00 -0.04 2.34 2.31 1womB1 ILE 172 H -0.07 0.20 -0.12 -0.55 8.25 7.71 1womB1 ILE 172 HA -0.11 0.08 0.42 -0.75 4.18 3.81 1womB1 ILE 172 HB -0.08 0.12 0.11 -0.04 1.89 2.00 1womB1 ILE 172 HG12 -0.10 0.03 -0.10 -0.04 1.49 1.27 1womB1 ILE 172 HG13 -0.12 0.02 -0.04 -0.04 1.21 1.03 1womB1 ILE 172 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 1womB1 ILE 172 HD13 -0.09 -0.02 0.02 -0.04 0.88 0.76 1womB1 LYS 173 H -0.07 0.27 -0.32 -0.55 8.42 7.74 1womB1 LYS 173 HA -0.10 0.05 0.35 -0.75 4.32 3.87 1womB1 LYS 173 HB2 -0.06 -0.00 0.00 -0.04 1.87 1.77 1womB1 LYS 173 HB3 -0.06 -0.01 0.17 -0.04 1.79 1.86 1womB1 LYS 173 HG2 -0.05 -0.02 -0.00 -0.04 1.46 1.35 1womB1 LYS 173 HG3 -0.06 0.06 -0.38 -0.04 1.46 1.04 1womB1 LYS 173 HD2 -0.07 -0.07 -0.17 -0.04 1.69 1.34 1womB1 LYS 173 HD3 -0.06 -0.03 -0.10 -0.04 1.68 1.46 1womB1 LYS 173 HE2 -0.04 -0.04 -0.08 -0.04 2.99 2.79 1womB1 LYS 173 HE3 -0.05 0.13 0.03 -0.04 2.99 3.06 1womB1 GLU 174 H -0.07 0.61 -0.06 -0.55 8.60 8.53 1womB1 GLU 174 HA -0.06 0.03 0.50 -0.75 4.29 4.01 1womB1 GLU 174 HB2 -0.05 0.14 0.18 -0.04 2.09 2.31 1womB1 GLU 174 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.87 1womB1 GLU 174 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1womB1 GLU 174 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.25 1womB1 GLU 175 H -0.10 0.46 -0.19 -0.55 8.60 8.23 1womB1 GLU 175 HA -0.10 0.02 0.39 -0.75 4.29 3.85 1womB1 GLU 175 HB2 -0.10 0.06 0.13 -0.04 2.09 2.13 1womB1 GLU 175 HB3 -0.14 0.12 0.17 -0.04 1.99 2.11 1womB1 GLU 175 HG2 -0.17 -0.02 -0.20 -0.04 2.34 1.91 1womB1 GLU 175 HG3 -0.11 -0.03 0.01 -0.04 2.34 2.17 1womB1 LEU 176 H -0.18 0.54 -0.17 -0.55 8.37 8.01 1womB1 LEU 176 HA -0.37 0.02 0.44 -0.75 4.35 3.69 1womB1 LEU 176 HB2 -0.23 0.14 0.15 -0.04 1.64 1.65 1womB1 LEU 176 HB3 -0.29 0.07 0.04 -0.04 1.64 1.43 1womB1 LEU 176 HG -0.28 -0.05 0.01 -0.04 1.64 1.28 1womB1 LEU 176 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 1womB1 LEU 176 HD23 -0.92 -0.00 -0.01 -0.04 0.89 -0.09 1womB1 GLU 177 H -0.16 0.41 -0.24 -0.55 8.60 8.05 1womB1 GLU 177 HA -0.03 0.07 0.40 -0.75 4.29 3.97 1womB1 GLU 177 HB2 -0.06 0.18 0.17 -0.04 2.09 2.33 1womB1 GLU 177 HB3 -0.04 0.07 0.17 -0.04 1.99 2.15 1womB1 GLU 177 HG2 0.04 -0.04 -0.15 -0.04 2.34 2.15 1womB1 GLU 177 HG3 0.01 0.00 -0.16 -0.04 2.34 2.15 1womB1 SER 178 H -0.09 0.74 -0.11 -0.55 8.46 8.46 1womB1 SER 178 HA 0.03 0.01 0.45 -0.75 4.49 4.22 1womB1 SER 178 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 1womB1 SER 178 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.93 1womB1 ARG 179 H -0.17 0.38 -0.27 -0.55 8.46 7.85 1womB1 ARG 179 HA -0.05 -0.01 0.46 -0.75 4.34 3.98 1womB1 ARG 179 HB2 -0.39 0.16 0.20 -0.04 1.90 1.82 1womB1 ARG 179 HB3 -0.14 0.07 0.17 -0.04 1.80 1.85 1womB1 ARG 179 HG2 -0.12 -0.11 0.06 -0.04 1.67 1.45 1womB1 ARG 179 HG3 -0.17 0.48 0.18 -0.04 1.67 2.11 1womB1 ARG 179 HD2 -0.28 -0.01 -0.01 -0.04 3.22 2.89 1womB1 ARG 179 HD3 -0.18 -0.12 0.05 -0.04 3.22 2.92 1womB1 PHE 180 H -0.14 0.43 -0.20 -0.55 8.34 7.89 1womB1 PHE 180 HA 0.17 0.02 0.52 -0.75 4.62 4.58 1womB1 PHE 180 HB2 0.08 0.18 0.18 -0.04 3.15 3.56 1womB1 PHE 180 HB3 0.34 -0.09 0.06 -0.04 3.06 3.33 1womB1 PHE 180 HD2 -0.04 0.05 0.08 -0.04 7.28 7.32 1womB1 PHE 180 HE2 -0.00 0.02 -0.16 -0.04 7.38 7.19 1womB1 PHE 180 HZ 0.08 -0.05 -0.10 -0.04 7.32 7.21 1womB1 CYS 181 H 0.22 0.31 -0.24 -0.55 8.50 8.24 1womB1 CYS 181 HA 0.38 0.03 0.50 -0.75 4.58 4.74 1womB1 CYS 181 HB2 0.12 0.06 0.14 -0.04 2.97 3.25 1womB1 CYS 181 HB3 0.14 -0.07 0.14 -0.04 2.97 3.13 1womB1 SER 182 H 0.13 0.19 -0.85 -0.55 8.46 7.38 1womB1 SER 182 HA 0.04 0.04 0.66 -0.75 4.49 4.48 1womB1 SER 182 HB2 0.02 0.21 0.17 -0.04 3.95 4.32 1womB1 SER 182 HB3 0.01 -0.12 0.05 -0.04 3.93 3.83 1womB1 THR 183 H 0.15 0.33 -0.10 -0.55 8.28 8.11 1womB1 THR 183 HA -0.01 -0.23 0.73 -0.75 4.39 4.13 1womB1 THR 183 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 1womB1 THR 183 HG23 0.25 0.02 0.17 -0.04 1.22 1.62 1womB1 ASP 184 H -0.06 0.07 0.21 -0.55 8.40 8.08 1womB1 ASP 184 HA -0.10 0.19 0.49 -0.75 4.63 4.46 1womB1 ASP 184 HB2 -0.06 0.06 0.16 -0.04 2.71 2.83 1womB1 ASP 184 HB3 -0.12 -0.02 0.22 -0.04 2.70 2.74 1womB1 PRO 185 HA -0.38 0.11 0.43 -0.51 4.44 4.08 1womB1 PRO 185 HB2 -0.28 0.06 0.05 -0.04 2.28 2.06 1womB1 PRO 185 HB3 -1.09 0.08 0.17 -0.04 2.02 1.14 1womB1 PRO 185 HG2 -0.17 -0.10 0.15 -0.04 2.03 1.88 1womB1 PRO 185 HG3 -0.24 0.08 0.13 -0.04 2.03 1.97 1womB1 PRO 185 HD2 -0.16 0.04 0.28 -0.04 3.68 3.80 1womB1 PRO 185 HD3 -0.34 0.30 0.27 -0.04 3.65 3.84 1womB1 VAL 186 H -0.10 0.14 -0.12 -0.55 8.24 7.61 1womB1 VAL 186 HA -0.01 0.13 0.49 -0.75 4.13 3.98 1womB1 VAL 186 HB -0.02 0.02 0.10 -0.04 2.12 2.17 1womB1 VAL 186 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1womB1 VAL 186 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 1womB1 ILE 187 H -0.10 0.21 -0.22 -0.55 8.25 7.59 1womB1 ILE 187 HA -0.09 0.12 0.62 -0.75 4.18 4.07 1womB1 ILE 187 HB -0.22 0.11 0.15 -0.04 1.89 1.89 1womB1 ILE 187 HG12 -1.39 0.02 -0.03 -0.04 1.49 0.05 1womB1 ILE 187 HG13 -0.32 -0.11 -0.00 -0.04 1.21 0.73 1womB1 ILE 187 HG23 -0.44 -0.01 -0.01 -0.04 0.93 0.43 1womB1 ILE 187 HD13 -0.48 0.01 0.05 -0.04 0.88 0.42 1womB1 ALA 188 H 0.02 0.50 -0.10 -0.55 8.40 8.28 1womB1 ALA 188 HA 0.24 0.01 0.42 -0.75 4.34 4.25 1womB1 ALA 188 HB3 0.21 0.04 0.00 -0.04 1.41 1.62 1womB1 ARG 189 H 0.07 0.37 -0.28 -0.55 8.46 8.06 1womB1 ARG 189 HA -0.06 0.05 0.45 -0.75 4.34 4.02 1womB1 ARG 189 HB2 0.03 0.06 0.11 -0.04 1.90 2.06 1womB1 ARG 189 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 1womB1 ARG 189 HG2 -0.13 -0.05 -0.04 -0.04 1.67 1.40 1womB1 ARG 189 HG3 -0.01 0.43 0.10 -0.04 1.67 2.16 1womB1 ARG 189 HD2 -0.03 0.04 -0.16 -0.04 3.22 3.03 1womB1 ARG 189 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 1womB1 GLN 190 H 0.14 0.33 -0.17 -0.55 8.47 8.22 1womB1 GLN 190 HA 0.15 0.02 0.38 -0.75 4.36 4.16 1womB1 GLN 190 HB2 0.21 0.01 0.15 -0.04 2.15 2.47 1womB1 GLN 190 HB3 0.33 0.07 0.11 -0.04 2.02 2.49 1womB1 GLN 190 HG2 0.28 0.25 -0.10 -0.04 2.40 2.79 1womB1 GLN 190 HG3 0.17 -0.06 0.09 -0.04 2.39 2.55 1womB1 GLN 190 HE21 0.10 -0.12 0.04 -0.04 6.97 6.94 1womB1 GLN 190 HE22 0.15 -0.03 0.03 -0.04 7.69 7.80 1womB1 PHE 191 H 0.37 0.41 -0.39 -0.55 8.34 8.18 1womB1 PHE 191 HA 0.16 0.08 0.34 -0.75 4.62 4.44 1womB1 PHE 191 HB2 0.17 0.19 0.09 -0.04 3.15 3.56 1womB1 PHE 191 HB3 0.35 0.03 0.12 -0.04 3.06 3.51 1womB1 PHE 191 HD2 -0.17 0.00 -0.02 -0.04 7.28 7.05 1womB1 PHE 191 HE2 -0.42 0.02 -0.10 -0.04 7.38 6.84 1womB1 PHE 191 HZ -0.67 0.06 -0.20 -0.04 7.32 6.46 1womB1 ALA 192 H 0.29 0.67 -0.08 -0.55 8.40 8.74 1womB1 ALA 192 HA -0.71 -0.06 0.39 -0.75 4.34 3.20 1womB1 ALA 192 HB3 -0.21 0.02 0.11 -0.04 1.41 1.30 1womB1 LYS 193 H 0.09 0.68 -0.26 -0.55 8.42 8.38 1womB1 LYS 193 HA 0.39 -0.06 0.39 -0.75 4.32 4.29 1womB1 LYS 193 HB2 0.11 0.04 0.09 -0.04 1.87 2.08 1womB1 LYS 193 HB3 0.13 0.19 0.15 -0.04 1.79 2.22 1womB1 LYS 193 HG2 0.11 0.03 -0.13 -0.04 1.46 1.43 1womB1 LYS 193 HG3 0.08 -0.09 0.03 -0.04 1.46 1.44 1womB1 LYS 193 HD2 0.04 0.05 0.00 -0.04 1.69 1.74 1womB1 LYS 193 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 1womB1 LYS 193 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1womB1 LYS 193 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1womB1 ALA 194 H 0.15 0.59 -0.13 -0.55 8.40 8.46 1womB1 ALA 194 HA 0.12 0.04 0.38 -0.75 4.34 4.13 1womB1 ALA 194 HB3 0.22 0.00 -0.09 -0.04 1.41 1.50 1womB1 ALA 195 H -0.21 0.35 -0.43 -0.55 8.40 7.56 1womB1 ALA 195 HA -0.10 0.11 0.69 -0.75 4.34 4.28 1womB1 ALA 195 HB3 -0.76 -0.02 0.04 -0.04 1.41 0.62 1womB1 PHE 196 H -0.68 0.66 0.15 -0.55 8.34 7.92 1womB1 PHE 196 HA -0.52 0.10 0.65 -0.75 4.62 4.09 1womB1 PHE 196 HB2 -0.85 0.06 0.08 -0.04 3.15 2.40 1womB1 PHE 196 HB3 -0.86 -0.07 0.07 -0.04 3.06 2.16 1womB1 PHE 196 HD2 -1.31 0.06 0.01 -0.04 7.28 6.00 1womB1 PHE 196 HE2 -0.87 -0.02 0.00 -0.04 7.38 6.45 1womB1 PHE 196 HZ -0.53 -0.04 -0.02 -0.04 7.32 6.69 1womB1 PHE 197 H -0.01 0.44 -0.11 -0.55 8.34 8.10 1womB1 PHE 197 HA 0.02 0.06 0.70 -0.75 4.62 4.65 1womB1 PHE 197 HB2 -0.01 0.35 0.17 -0.04 3.15 3.61 1womB1 PHE 197 HB3 -0.01 -0.07 0.20 -0.04 3.06 3.14 1womB1 PHE 197 HD2 -0.02 0.04 0.05 -0.04 7.28 7.32 1womB1 PHE 197 HE2 -0.06 -0.03 -0.07 -0.04 7.38 7.18 1womB1 PHE 197 HZ -0.09 -0.03 -0.41 -0.04 7.32 6.76 1womB1 SER 198 H 0.05 0.24 -0.71 -0.55 8.46 7.50 1womB1 SER 198 HA -0.03 0.15 0.94 -0.75 4.49 4.80 1womB1 SER 198 HB2 -0.20 -0.11 0.07 -0.04 3.95 3.67 1womB1 SER 198 HB3 0.02 0.30 -0.04 -0.04 3.93 4.16 1womB1 ASP 199 H -0.26 0.22 0.18 -0.55 8.40 8.00 1womB1 ASP 199 HA -0.15 0.29 1.06 -0.75 4.63 5.07 1womB1 ASP 199 HB2 -0.04 0.03 -0.10 -0.04 2.71 2.56 1womB1 ASP 199 HB3 -0.07 -0.00 0.14 -0.04 2.70 2.72 1womB1 HIS 200 H -0.09 0.72 0.23 -0.55 8.41 8.73 1womB1 HIS 200 HA -0.01 0.12 0.86 -0.75 4.63 4.84 1womB1 HIS 200 HB2 -0.01 0.08 0.11 -0.04 3.26 3.40 1womB1 HIS 200 HB3 0.00 -0.03 0.16 -0.04 3.20 3.29 1womB1 HIS 200 HD2 0.03 0.06 -0.09 -0.04 6.97 6.92 1womB1 HIS 200 HE1 0.04 -0.06 -0.01 -0.04 7.75 7.67 1womB1 ARG 201 H -0.07 0.13 -0.02 -0.55 8.46 7.95 1womB1 ARG 201 HA -0.04 0.15 0.45 -0.75 4.34 4.14 1womB1 ARG 201 HB2 -0.15 -0.04 0.07 -0.04 1.90 1.73 1womB1 ARG 201 HB3 -0.11 0.09 -0.06 -0.04 1.80 1.68 1womB1 ARG 201 HG2 -0.51 0.07 -0.02 -0.04 1.67 1.16 1womB1 ARG 201 HG3 -0.44 -0.07 -0.10 -0.04 1.67 1.03 1womB1 ARG 201 HD2 -0.59 0.04 -0.05 -0.04 3.22 2.57 1womB1 ARG 201 HD3 -2.01 0.01 -0.07 -0.04 3.22 1.11 1womB1 GLU 202 H 0.01 0.04 -0.16 -0.55 8.60 7.95 1womB1 GLU 202 HA 0.04 0.15 0.42 -0.75 4.29 4.14 1womB1 GLU 202 HB2 0.03 -0.05 0.08 -0.04 2.09 2.10 1womB1 GLU 202 HB3 0.03 0.07 -0.09 -0.04 1.99 1.97 1womB1 GLU 202 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.28 1womB1 GLU 202 HG3 0.02 0.02 -0.00 -0.04 2.34 2.33 1womB1 ASP 203 H 0.06 0.04 -0.24 -0.55 8.40 7.71 1womB1 ASP 203 HA 0.02 0.06 0.32 -0.75 4.63 4.28 1womB1 ASP 203 HB2 0.04 0.13 -0.01 -0.04 2.71 2.82 1womB1 ASP 203 HB3 -0.01 0.05 0.01 -0.04 2.70 2.72 1womB1 LEU 204 H 0.04 0.20 -0.74 -0.55 8.37 7.33 1womB1 LEU 204 HA 0.03 -0.01 0.27 -0.75 4.35 3.89 1womB1 LEU 204 HB2 0.08 0.13 -0.05 -0.04 1.64 1.75 1womB1 LEU 204 HB3 0.07 0.01 -0.23 -0.04 1.64 1.45 1womB1 LEU 204 HG 0.04 0.04 0.12 -0.04 1.64 1.81 1womB1 LEU 204 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.94 1womB1 LEU 204 HD23 0.05 -0.04 -0.06 -0.04 0.89 0.79 1womB1 SER 205 H 0.04 0.31 -0.30 -0.55 8.46 7.96 1womB1 SER 205 HA 0.01 0.29 0.64 -0.75 4.49 4.67 1womB1 SER 205 HB2 0.00 -0.06 0.11 -0.04 3.95 3.97 1womB1 SER 205 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 1womB1 LYS 206 H 0.02 0.41 -0.27 -0.55 8.42 8.03 1womB1 LYS 206 HA 0.02 0.09 0.54 -0.75 4.32 4.22 1womB1 LYS 206 HB2 0.01 0.09 0.08 -0.04 1.87 2.01 1womB1 LYS 206 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 1womB1 LYS 206 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1womB1 LYS 206 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1womB1 LYS 206 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 1womB1 LYS 206 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1womB1 LYS 206 HE2 0.01 0.01 -0.06 -0.04 2.99 2.92 1womB1 LYS 206 HE3 0.02 -0.02 -0.18 -0.04 2.99 2.77 1womB1 VAL 207 H 0.03 0.30 -0.34 -0.55 8.24 7.69 1womB1 VAL 207 HA 0.01 0.04 0.66 -0.75 4.13 4.09 1womB1 VAL 207 HB 0.01 -0.05 0.02 -0.04 2.12 2.06 1womB1 VAL 207 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.88 1womB1 VAL 207 HG23 0.07 0.06 -0.04 -0.04 0.95 0.99 1womB1 THR 208 H 0.02 0.15 0.17 -0.55 8.28 8.06 1womB1 THR 208 HA 0.12 0.19 0.83 -0.75 4.39 4.77 1womB1 THR 208 HB -0.03 -0.05 0.14 -0.04 4.32 4.34 1womB1 THR 208 HG23 0.03 0.03 -0.06 -0.04 1.22 1.19 1womB1 VAL 209 H 0.00 -0.00 -0.07 -0.55 8.24 7.62 1womB1 VAL 209 HA -0.10 0.23 0.82 -0.75 4.13 4.32 1womB1 VAL 209 HB -0.02 -0.11 -0.01 -0.04 2.12 1.95 1womB1 VAL 209 HG13 0.00 0.06 -0.41 -0.04 0.97 0.59 1womB1 VAL 209 HG23 0.03 -0.01 0.00 -0.04 0.95 0.94 1womB1 PRO 210 HA 0.09 0.09 0.23 -0.51 4.44 4.34 1womB1 PRO 210 HB2 -0.31 -0.02 0.02 -0.04 2.28 1.94 1womB1 PRO 210 HB3 -0.07 -0.02 0.06 -0.04 2.02 1.95 1womB1 PRO 210 HG2 -0.35 0.05 0.12 -0.04 2.03 1.81 1womB1 PRO 210 HG3 -0.19 -0.01 0.09 -0.04 2.03 1.88 1womB1 PRO 210 HD2 -0.24 0.35 0.19 -0.04 3.68 3.93 1womB1 PRO 210 HD3 -0.21 0.18 0.29 -0.04 3.65 3.87 1womB1 SER 211 H 0.14 0.19 0.08 -0.55 8.46 8.32 1womB1 SER 211 HA 0.05 -0.13 0.56 -0.75 4.49 4.22 1womB1 SER 211 HB2 -0.01 0.04 0.16 -0.04 3.95 4.10 1womB1 SER 211 HB3 0.03 0.18 -0.16 -0.04 3.93 3.94 1womB1 LEU 212 H -0.18 0.67 0.38 -0.55 8.37 8.70 1womB1 LEU 212 HA -0.30 0.23 0.98 -0.75 4.35 4.50 1womB1 LEU 212 HB2 -1.75 0.05 -0.10 -0.04 1.64 -0.19 1womB1 LEU 212 HB3 -0.57 -0.10 0.09 -0.04 1.64 1.02 1womB1 LEU 212 HG -0.21 -0.08 -0.44 -0.04 1.64 0.88 1womB1 LEU 212 HD13 -0.16 0.03 -0.15 -0.04 0.93 0.61 1womB1 LEU 212 HD23 -0.22 -0.02 -0.18 -0.04 0.89 0.43 1womB1 ILE 213 H -0.15 0.80 0.34 -0.55 8.25 8.69 1womB1 ILE 213 HA -0.04 0.20 1.07 -0.75 4.18 4.66 1womB1 ILE 213 HB -0.09 -0.07 0.25 -0.04 1.89 1.94 1womB1 ILE 213 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.31 1womB1 ILE 213 HG13 -0.07 0.01 -0.18 -0.04 1.21 0.93 1womB1 ILE 213 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 1womB1 ILE 213 HD13 0.01 0.02 -0.18 -0.04 0.88 0.68 1womB1 LEU 214 H -0.01 0.77 0.32 -0.55 8.37 8.91 1womB1 LEU 214 HA -0.00 0.15 0.83 -0.75 4.35 4.57 1womB1 LEU 214 HB2 0.02 -0.05 0.26 -0.04 1.64 1.83 1womB1 LEU 214 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.56 1womB1 LEU 214 HG -0.03 0.04 -0.27 -0.04 1.64 1.34 1womB1 LEU 214 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1womB1 LEU 214 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1womB1 GLN 215 H 0.01 0.76 0.31 -0.55 8.47 9.01 1womB1 GLN 215 HA 0.05 0.07 0.79 -0.75 4.36 4.51 1womB1 GLN 215 HB2 0.04 -0.04 0.11 -0.04 2.15 2.21 1womB1 GLN 215 HB3 0.03 0.06 0.26 -0.04 2.02 2.34 1womB1 GLN 215 HG2 0.04 -0.07 0.09 -0.04 2.40 2.42 1womB1 GLN 215 HG3 0.03 0.20 -0.09 -0.04 2.39 2.50 1womB1 GLN 215 HE21 0.05 0.33 -0.37 -0.04 6.97 6.94 1womB1 GLN 215 HE22 0.04 -0.01 -0.07 -0.04 7.69 7.61 1womB1 CYS 216 H 0.06 0.16 0.22 -0.55 8.50 8.40 1womB1 CYS 216 HA 0.00 0.07 0.73 -0.75 4.58 4.64 1womB1 CYS 216 HB2 0.09 -0.05 0.08 -0.04 2.97 3.05 1womB1 CYS 216 HB3 0.02 0.23 -0.03 -0.04 2.97 3.15 1womB1 ALA 217 H -0.03 0.70 0.22 -0.55 8.40 8.74 1womB1 ALA 217 HA -0.00 -0.01 0.70 -0.75 4.34 4.27 1womB1 ALA 217 HB3 -0.02 0.06 0.00 -0.04 1.41 1.40 1womB1 ASP 218 H -0.01 0.10 0.19 -0.55 8.40 8.13 1womB1 ASP 218 HA -0.02 -0.01 0.35 -0.75 4.63 4.20 1womB1 ASP 218 HB2 -0.01 0.10 0.05 -0.04 2.71 2.80 1womB1 ASP 218 HB3 -0.02 0.02 0.22 -0.04 2.70 2.88 1womB1 ASP 219 H -0.00 0.07 -0.16 -0.55 8.40 7.77 1womB1 ASP 219 HA 0.03 0.16 0.72 -0.75 4.63 4.79 1womB1 ASP 219 HB2 0.07 0.12 -0.23 -0.04 2.71 2.64 1womB1 ASP 219 HB3 0.05 0.09 -0.12 -0.04 2.70 2.67 1womB1 ILE 220 H -0.01 0.27 0.09 -0.55 8.25 8.05 1womB1 ILE 220 HA -0.10 0.11 0.50 -0.75 4.18 3.94 1womB1 ILE 220 HB -0.02 0.10 0.02 -0.04 1.89 1.95 1womB1 ILE 220 HG12 -0.07 -0.04 -0.04 -0.04 1.49 1.30 1womB1 ILE 220 HG13 -0.04 0.03 -0.02 -0.04 1.21 1.14 1womB1 ILE 220 HG23 -0.09 -0.01 -0.02 -0.04 0.93 0.77 1womB1 ILE 220 HD13 -0.04 0.05 0.06 -0.04 0.88 0.91 1womB1 ILE 221 H -0.06 0.01 -0.11 -0.55 8.25 7.55 1womB1 ILE 221 HA 0.38 0.15 0.64 -0.75 4.18 4.60 1womB1 ILE 221 HB -0.88 0.01 0.05 -0.04 1.89 1.03 1womB1 ILE 221 HG12 -0.10 -0.03 0.00 -0.04 1.49 1.33 1womB1 ILE 221 HG13 -0.19 -0.02 0.02 -0.04 1.21 0.98 1womB1 ILE 221 HG23 0.05 0.00 -0.03 -0.04 0.93 0.91 1womB1 ILE 221 HD13 0.06 0.01 -0.18 -0.04 0.88 0.74 1womB1 ALA 222 H -0.03 -0.05 -0.33 -0.55 8.40 7.44 1womB1 ALA 222 HA 0.02 0.27 0.72 -0.75 4.34 4.60 1womB1 ALA 222 HB3 0.11 0.01 -0.06 -0.04 1.41 1.44 1womB1 PRO 223 HA -0.01 0.08 0.56 -0.51 4.44 4.56 1womB1 PRO 223 HB2 -0.06 -0.16 0.06 -0.04 2.28 2.08 1womB1 PRO 223 HB3 -0.08 0.12 0.14 -0.04 2.02 2.16 1womB1 PRO 223 HG2 -0.08 -0.06 0.00 -0.04 2.03 1.85 1womB1 PRO 223 HG3 -0.11 0.01 -0.11 -0.04 2.03 1.78 1womB1 PRO 223 HD2 -0.02 0.33 0.07 -0.04 3.68 4.02 1womB1 PRO 223 HD3 -0.06 0.19 -0.20 -0.04 3.65 3.55 1womB1 ALA 224 H -0.01 0.14 0.24 -0.55 8.40 8.23 1womB1 ALA 224 HA 0.03 0.10 0.42 -0.75 4.34 4.14 1womB1 ALA 224 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 1womB1 THR 225 H -0.01 0.08 -0.53 -0.55 8.28 7.27 1womB1 THR 225 HA 0.07 0.08 0.48 -0.75 4.39 4.28 1womB1 THR 225 HB 0.09 0.00 0.03 -0.04 4.32 4.40 1womB1 THR 225 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 1womB1 VAL 226 H 0.01 0.58 -0.06 -0.55 8.24 8.23 1womB1 VAL 226 HA 0.17 0.04 0.46 -0.75 4.13 4.04 1womB1 VAL 226 HB 0.10 -0.09 0.11 -0.04 2.12 2.20 1womB1 VAL 226 HG13 -0.13 0.01 0.05 -0.04 0.97 0.86 1womB1 VAL 226 HG23 0.03 0.14 -0.12 -0.04 0.95 0.96 1womB1 GLY 227 H 0.08 0.20 -0.38 -0.55 8.43 7.79 1womB1 GLY 227 HA2 0.10 0.11 0.45 -0.51 4.01 4.16 1womB1 GLY 227 HA3 0.08 0.05 0.28 -0.51 4.01 3.91 1womB1 LYS 228 H 0.11 0.48 0.04 -0.55 8.42 8.50 1womB1 LYS 228 HA 0.16 0.05 0.38 -0.75 4.32 4.16 1womB1 LYS 228 HB2 0.11 0.00 0.10 -0.04 1.87 2.05 1womB1 LYS 228 HB3 0.10 -0.01 0.12 -0.04 1.79 1.95 1womB1 LYS 228 HG2 0.13 0.06 0.15 -0.04 1.46 1.76 1womB1 LYS 228 HG3 0.14 0.03 -0.16 -0.04 1.46 1.43 1womB1 LYS 228 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.67 1womB1 LYS 228 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.64 1womB1 LYS 228 HE2 0.07 0.01 0.00 -0.04 2.99 3.03 1womB1 LYS 228 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.95 1womB1 TYR 229 H 0.27 0.13 -0.86 -0.55 8.29 7.27 1womB1 TYR 229 HA 0.12 0.11 0.60 -0.75 4.56 4.65 1womB1 TYR 229 HB2 0.14 0.08 0.10 -0.04 3.06 3.34 1womB1 TYR 229 HB3 0.16 0.05 0.11 -0.04 2.98 3.26 1womB1 TYR 229 HD2 0.01 0.07 -0.17 -0.04 7.15 7.02 1womB1 TYR 229 HE2 -0.30 0.00 -0.08 -0.04 6.85 6.44 1womB1 MET 230 H 0.26 0.42 -0.09 -0.55 8.47 8.51 1womB1 MET 230 HA 0.14 0.00 0.43 -0.75 4.52 4.34 1womB1 MET 230 HB2 0.13 0.11 0.15 -0.04 2.15 2.50 1womB1 MET 230 HB3 0.10 0.00 -0.05 -0.04 2.03 2.04 1womB1 MET 230 HG2 0.14 -0.07 0.00 -0.04 2.63 2.66 1womB1 MET 230 HG3 0.18 0.28 0.11 -0.04 2.56 3.08 1womB1 MET 230 HE3 0.06 0.00 -0.14 -0.04 2.10 1.98 1womB1 HIS 231 H 0.20 0.35 -0.29 -0.55 8.41 8.12 1womB1 HIS 231 HA 0.03 0.09 0.22 -0.75 4.63 4.21 1womB1 HIS 231 HB2 0.05 -0.03 0.01 -0.04 3.26 3.24 1womB1 HIS 231 HB3 0.04 0.08 -0.08 -0.04 3.20 3.20 1womB1 HIS 231 HD2 0.02 0.19 -0.04 -0.04 6.97 7.09 1womB1 HIS 231 HE1 0.04 -0.03 0.07 -0.04 7.75 7.78 1womB1 GLN 232 H 0.07 0.14 -0.84 -0.55 8.47 7.29 1womB1 GLN 232 HA -0.12 0.10 0.57 -0.75 4.36 4.16 1womB1 GLN 232 HB2 0.05 0.13 0.18 -0.04 2.15 2.47 1womB1 GLN 232 HB3 -0.15 -0.08 -0.02 -0.04 2.02 1.73 1womB1 GLN 232 HG2 -0.06 -0.06 -0.00 -0.04 2.40 2.23 1womB1 GLN 232 HG3 0.01 0.26 0.10 -0.04 2.39 2.72 1womB1 GLN 232 HE21 0.07 -0.08 -0.01 -0.04 6.97 6.92 1womB1 GLN 232 HE22 0.04 -0.00 0.00 -0.04 7.69 7.68 1womB1 HIS 233 H 0.15 0.29 0.05 -0.55 8.41 8.36 1womB1 HIS 233 HA -0.12 0.09 0.50 -0.75 4.63 4.35 1womB1 HIS 233 HB2 -0.16 -0.00 0.03 -0.04 3.26 3.10 1womB1 HIS 233 HB3 -0.09 -0.04 0.04 -0.04 3.20 3.07 1womB1 HIS 233 HD2 -0.09 -0.03 -0.02 -0.04 6.97 6.79 1womB1 HIS 233 HE1 -0.46 -0.02 -0.01 -0.04 7.75 7.22 1womB1 LEU 234 H 0.06 0.45 -0.30 -0.55 8.37 8.03 1womB1 LEU 234 HA 0.04 0.34 0.59 -0.75 4.35 4.57 1womB1 LEU 234 HB2 0.07 -0.08 0.05 -0.04 1.64 1.64 1womB1 LEU 234 HB3 0.08 -0.01 -0.07 -0.04 1.64 1.60 1womB1 LEU 234 HG 0.06 0.14 -0.21 -0.04 1.64 1.58 1womB1 LEU 234 HD13 0.04 0.05 0.03 -0.04 0.93 1.01 1womB1 LEU 234 HD23 0.05 -0.07 -0.16 -0.04 0.89 0.67 1womB1 PRO 235 HA -0.16 -0.00 0.25 -0.51 4.44 4.02 1womB1 PRO 235 HB2 -0.30 -0.16 0.19 -0.04 2.28 1.96 1womB1 PRO 235 HB3 -0.13 -0.04 0.14 -0.04 2.02 1.95 1womB1 PRO 235 HG2 0.13 0.05 0.09 -0.04 2.03 2.26 1womB1 PRO 235 HG3 0.08 0.16 0.13 -0.04 2.03 2.36 1womB1 PRO 235 HD2 0.04 0.27 0.38 -0.04 3.68 4.33 1womB1 PRO 235 HD3 -0.00 0.08 0.31 -0.04 3.65 4.00 1womB1 TYR 236 H 0.12 0.16 -0.02 -0.55 8.29 8.00 1womB1 TYR 236 HA 0.05 0.01 0.51 -0.75 4.56 4.38 1womB1 TYR 236 HB2 0.01 0.04 -0.16 -0.04 3.06 2.90 1womB1 TYR 236 HB3 0.02 -0.05 0.01 -0.04 2.98 2.92 1womB1 TYR 236 HD2 0.01 0.05 -0.00 -0.04 7.15 7.17 1womB1 TYR 236 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 1womB1 SER 237 H 0.15 0.27 0.33 -0.55 8.46 8.66 1womB1 SER 237 HA 0.11 -0.01 0.52 -0.75 4.49 4.36 1womB1 SER 237 HB2 0.03 -0.20 -0.04 -0.04 3.95 3.71 1womB1 SER 237 HB3 0.09 0.17 -0.37 -0.04 3.93 3.78 1womB1 SER 238 H -0.05 0.30 0.23 -0.55 8.46 8.38 1womB1 SER 238 HA -0.02 0.12 0.84 -0.75 4.49 4.68 1womB1 SER 238 HB2 0.06 -0.06 0.16 -0.04 3.95 4.06 1womB1 SER 238 HB3 0.10 -0.00 0.09 -0.04 3.93 4.08 1womB1 LEU 239 H -0.37 0.17 0.20 -0.55 8.37 7.83 1womB1 LEU 239 HA -0.22 0.20 1.07 -0.75 4.35 4.64 1womB1 LEU 239 HB2 -0.76 0.04 0.06 -0.04 1.64 0.94 1womB1 LEU 239 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.54 1womB1 LEU 239 HG -0.08 0.06 -0.05 -0.04 1.64 1.53 1womB1 LEU 239 HD13 0.20 -0.02 -0.13 -0.04 0.93 0.95 1womB1 LEU 239 HD23 0.00 -0.06 0.01 -0.04 0.89 0.80 1womB1 LYS 240 H -0.04 0.40 0.36 -0.55 8.42 8.58 1womB1 LYS 240 HA 0.01 0.10 0.72 -0.75 4.32 4.40 1womB1 LYS 240 HB2 -0.02 0.08 0.01 -0.04 1.87 1.91 1womB1 LYS 240 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.65 1womB1 LYS 240 HG2 0.00 0.12 -0.50 -0.04 1.46 1.05 1womB1 LYS 240 HG3 0.02 -0.04 -0.15 -0.04 1.46 1.25 1womB1 LYS 240 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 1womB1 LYS 240 HD3 0.03 0.03 0.20 -0.04 1.68 1.91 1womB1 LYS 240 HE2 0.07 0.07 0.00 -0.04 2.99 3.09 1womB1 LYS 240 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.97 1womB1 GLN 241 H 0.02 0.22 0.16 -0.55 8.47 8.33 1womB1 GLN 241 HA 0.02 0.22 0.97 -0.75 4.36 4.81 1womB1 GLN 241 HB2 0.02 -0.04 0.09 -0.04 2.15 2.19 1womB1 GLN 241 HB3 0.02 0.01 -0.01 -0.04 2.02 2.00 1womB1 GLN 241 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.33 1womB1 GLN 241 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.32 1womB1 GLN 241 HE21 0.00 -0.00 -0.16 -0.04 6.97 6.76 1womB1 GLN 241 HE22 0.01 -0.01 -0.16 -0.04 7.69 7.49 1womB1 MET 242 H 0.01 0.71 0.27 -0.55 8.47 8.91 1womB1 MET 242 HA 0.01 0.11 0.75 -0.75 4.52 4.63 1womB1 MET 242 HB2 -0.02 0.12 0.09 -0.04 2.15 2.30 1womB1 MET 242 HB3 -0.03 -0.24 0.09 -0.04 2.03 1.81 1womB1 MET 242 HG2 0.02 -0.00 -0.13 -0.04 2.63 2.48 1womB1 MET 242 HG3 0.01 0.08 -0.19 -0.04 2.56 2.43 1womB1 MET 242 HE3 0.05 -0.02 -0.14 -0.04 2.10 1.95 1womB1 GLU 243 H -0.01 0.10 0.19 -0.55 8.60 8.33 1womB1 GLU 243 HA -0.02 0.13 0.53 -0.75 4.29 4.18 1womB1 GLU 243 HB2 0.01 -0.07 0.15 -0.04 2.09 2.14 1womB1 GLU 243 HB3 0.00 0.01 -0.02 -0.04 1.99 1.94 1womB1 GLU 243 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 1womB1 GLU 243 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1womB1 ALA 244 H -0.11 -0.09 -0.06 -0.55 8.40 7.59 1womB1 ALA 244 HA -0.76 0.01 0.36 -0.75 4.34 3.20 1womB1 ALA 244 HB3 -0.33 0.00 0.03 -0.04 1.41 1.08 1womB1 ARG 245 H -0.40 0.04 0.18 -0.55 8.46 7.74 1womB1 ARG 245 HA -0.06 0.40 0.83 -0.75 4.34 4.76 1womB1 ARG 245 HB2 0.01 -0.11 0.11 -0.04 1.90 1.88 1womB1 ARG 245 HB3 -0.00 0.12 0.10 -0.04 1.80 1.97 1womB1 ARG 245 HG2 -0.02 -0.01 -0.06 -0.04 1.67 1.54 1womB1 ARG 245 HG3 -0.04 0.08 -0.03 -0.04 1.67 1.64 1womB1 ARG 245 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1womB1 ARG 245 HD3 0.03 -0.05 0.03 -0.04 3.22 3.19 1womB1 GLY 246 H 0.01 0.40 0.16 -0.55 8.43 8.45 1womB1 GLY 246 HA2 0.04 0.13 0.30 -0.51 4.01 3.96 1womB1 GLY 246 HA3 0.04 0.09 0.74 -0.51 4.01 4.37 1womB1 HIS 247 H 0.13 0.34 0.26 -0.55 8.41 8.59 1womB1 HIS 247 HA 0.08 0.19 0.88 -0.75 4.63 5.02 1womB1 HIS 247 HB2 0.06 -0.10 0.09 -0.04 3.26 3.26 1womB1 HIS 247 HB3 0.06 0.04 0.08 -0.04 3.20 3.34 1womB1 HIS 247 HD2 0.13 -0.02 -0.01 -0.04 6.97 7.03 1womB1 HIS 247 HE1 0.09 0.49 0.16 -0.04 7.75 8.45 1womB1 CYS 248 H 0.06 0.14 -0.06 -0.55 8.50 8.09 1womB1 CYS 248 HA -0.04 0.24 0.89 -0.75 4.58 4.92 1womB1 CYS 248 HB2 -0.07 0.03 0.14 -0.04 2.97 3.03 1womB1 CYS 248 HB3 -0.23 -0.06 0.12 -0.04 2.97 2.76 1womB1 PRO 249 HA 0.12 0.02 0.37 -0.51 4.44 4.45 1womB1 PRO 249 HB2 0.07 0.03 -0.11 -0.04 2.28 2.23 1womB1 PRO 249 HB3 -0.01 0.09 -0.08 -0.04 2.02 1.99 1womB1 PRO 249 HG2 0.04 -0.01 -0.08 -0.04 2.03 1.94 1womB1 PRO 249 HG3 0.03 0.12 -0.13 -0.04 2.03 2.00 1womB1 PRO 249 HD2 -0.02 0.28 -0.15 -0.04 3.68 3.75 1womB1 PRO 249 HD3 0.02 0.21 -0.46 -0.04 3.65 3.38 1womB1 HIS 250 H 0.28 0.16 -0.35 -0.55 8.41 7.95 1womB1 HIS 250 HA 0.03 0.08 0.25 -0.75 4.63 4.23 1womB1 HIS 250 HB2 -0.15 0.04 -0.01 -0.04 3.26 3.10 1womB1 HIS 250 HB3 -0.00 0.01 -0.03 -0.04 3.20 3.14 1womB1 HIS 250 HD2 -1.83 0.02 -0.22 -0.04 6.97 4.90 1womB1 HIS 250 HE1 -1.23 0.03 -0.02 -0.04 7.75 6.49 1womB1 MET 251 H -0.26 0.23 -0.41 -0.55 8.47 7.49 1womB1 MET 251 HA -0.23 0.24 1.00 -0.75 4.52 4.77 1womB1 MET 251 HB2 -0.27 -0.02 0.02 -0.04 2.15 1.84 1womB1 MET 251 HB3 -0.48 0.06 0.03 -0.04 2.03 1.60 1womB1 MET 251 HG2 -0.75 -0.13 0.02 -0.04 2.63 1.73 1womB1 MET 251 HG3 -0.29 0.04 0.05 -0.04 2.56 2.32 1womB1 MET 251 HE3 -0.26 -0.00 -0.02 -0.04 2.10 1.77 1womB1 SER 252 H -0.03 0.31 0.10 -0.55 8.46 8.30 1womB1 SER 252 HA -0.11 0.13 0.73 -0.75 4.49 4.49 1womB1 SER 252 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1womB1 SER 252 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 1womB1 HIS 253 H 0.17 0.36 0.01 -0.55 8.41 8.40 1womB1 HIS 253 HA -0.00 0.20 0.85 -0.75 4.63 4.92 1womB1 HIS 253 HB2 0.02 -0.02 0.20 -0.04 3.26 3.42 1womB1 HIS 253 HB3 0.02 -0.13 0.17 -0.04 3.20 3.21 1womB1 HIS 253 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 1womB1 HIS 253 HE1 -0.01 0.10 -0.01 -0.04 7.75 7.78 1womB1 PRO 254 HA 0.11 0.02 0.36 -0.51 4.44 4.43 1womB1 PRO 254 HB2 0.05 0.19 -0.10 -0.04 2.28 2.38 1womB1 PRO 254 HB3 0.03 0.18 -0.06 -0.04 2.02 2.12 1womB1 PRO 254 HG2 -0.00 -0.12 0.04 -0.04 2.03 1.91 1womB1 PRO 254 HG3 -0.02 0.10 -0.02 -0.04 2.03 2.05 1womB1 PRO 254 HD2 -0.05 0.18 -0.21 -0.04 3.68 3.56 1womB1 PRO 254 HD3 -0.04 0.20 -0.56 -0.04 3.65 3.21 1womB1 ASP 255 H 0.04 0.18 -0.16 -0.55 8.40 7.91 1womB1 ASP 255 HA 0.04 0.11 0.33 -0.75 4.63 4.36 1womB1 ASP 255 HB2 0.04 -0.04 0.05 -0.04 2.71 2.71 1womB1 ASP 255 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 1womB1 GLU 256 H 0.09 0.16 -0.26 -0.55 8.60 8.05 1womB1 GLU 256 HA 0.07 0.08 0.47 -0.75 4.29 4.15 1womB1 GLU 256 HB2 0.09 -0.01 0.10 -0.04 2.09 2.23 1womB1 GLU 256 HB3 0.09 0.08 0.07 -0.04 1.99 2.18 1womB1 GLU 256 HG2 0.05 0.02 0.00 -0.04 2.34 2.37 1womB1 GLU 256 HG3 0.05 0.05 0.07 -0.04 2.34 2.46 1womB1 THR 257 H 0.12 0.43 -0.14 -0.55 8.28 8.14 1womB1 THR 257 HA 0.12 -0.02 0.29 -0.75 4.39 4.02 1womB1 THR 257 HB 0.19 0.14 0.03 -0.04 4.32 4.64 1womB1 THR 257 HG23 0.23 -0.03 -0.17 -0.04 1.22 1.21 1womB1 ILE 258 H 0.14 0.75 -0.16 -0.55 8.25 8.43 1womB1 ILE 258 HA 0.37 0.02 0.36 -0.75 4.18 4.18 1womB1 ILE 258 HB 0.06 0.08 0.10 -0.04 1.89 2.08 1womB1 ILE 258 HG12 0.20 0.01 0.04 -0.04 1.49 1.71 1womB1 ILE 258 HG13 0.17 0.04 0.02 -0.04 1.21 1.40 1womB1 ILE 258 HG23 -0.16 -0.01 -0.16 -0.04 0.93 0.56 1womB1 ILE 258 HD13 0.02 0.03 0.02 -0.04 0.88 0.91 1womB1 GLN 259 H 0.09 0.46 -0.15 -0.55 8.47 8.32 1womB1 GLN 259 HA 0.07 0.02 0.39 -0.75 4.36 4.09 1womB1 GLN 259 HB2 0.05 0.07 0.16 -0.04 2.15 2.39 1womB1 GLN 259 HB3 0.07 0.04 0.22 -0.04 2.02 2.31 1womB1 GLN 259 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.36 1womB1 GLN 259 HG3 0.06 -0.00 -0.21 -0.04 2.39 2.20 1womB1 GLN 259 HE21 0.04 0.02 -0.00 -0.04 6.97 6.98 1womB1 GLN 259 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.65 1womB1 LEU 260 H 0.10 0.62 -0.04 -0.55 8.37 8.50 1womB1 LEU 260 HA 0.09 0.02 0.35 -0.75 4.35 4.06 1womB1 LEU 260 HB2 0.08 0.04 0.02 -0.04 1.64 1.74 1womB1 LEU 260 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.58 1womB1 LEU 260 HG 0.07 0.20 0.06 -0.04 1.64 1.92 1womB1 LEU 260 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1womB1 LEU 260 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 1womB1 ILE 261 H 0.16 0.48 -0.23 -0.55 8.25 8.11 1womB1 ILE 261 HA 0.09 0.00 0.31 -0.75 4.18 3.83 1womB1 ILE 261 HB 0.29 0.11 0.06 -0.04 1.89 2.30 1womB1 ILE 261 HG12 0.00 -0.07 -0.08 -0.04 1.49 1.30 1womB1 ILE 261 HG13 0.11 0.17 0.05 -0.04 1.21 1.49 1womB1 ILE 261 HG23 -0.19 -0.02 -0.18 -0.04 0.93 0.50 1womB1 ILE 261 HD13 0.08 -0.04 -0.14 -0.04 0.88 0.74 1womB1 GLY 262 H 0.26 0.56 -0.27 -0.55 8.43 8.43 1womB1 GLY 262 HA2 0.32 -0.01 0.35 -0.51 4.01 4.16 1womB1 GLY 262 HA3 0.19 0.08 0.28 -0.51 4.01 4.06 1womB1 ASP 263 H 0.13 0.64 -0.02 -0.55 8.40 8.60 1womB1 ASP 263 HA 0.08 -0.02 0.31 -0.75 4.63 4.25 1womB1 ASP 263 HB2 0.11 0.07 0.07 -0.04 2.71 2.92 1womB1 ASP 263 HB3 0.08 -0.03 -0.02 -0.04 2.70 2.68 1womB1 TYR 264 H 0.24 0.45 -0.35 -0.55 8.29 8.08 1womB1 TYR 264 HA 0.11 0.04 0.31 -0.75 4.56 4.27 1womB1 TYR 264 HB2 0.08 -0.01 0.02 -0.04 3.06 3.10 1womB1 TYR 264 HB3 0.06 0.10 0.07 -0.04 2.98 3.17 1womB1 TYR 264 HD2 0.07 -0.01 -0.14 -0.04 7.15 7.02 1womB1 TYR 264 HE2 0.16 -0.01 -0.20 -0.04 6.85 6.76 1womB1 LEU 265 H 0.19 0.45 -0.12 -0.55 8.37 8.35 1womB1 LEU 265 HA -0.19 0.04 0.25 -0.75 4.35 3.69 1womB1 LEU 265 HB2 0.09 0.08 0.08 -0.04 1.64 1.85 1womB1 LEU 265 HB3 -0.00 -0.06 -0.09 -0.04 1.64 1.45 1womB1 LEU 265 HG 0.10 0.17 0.02 -0.04 1.64 1.89 1womB1 LEU 265 HD13 -0.17 -0.03 -0.13 -0.04 0.93 0.56 1womB1 LEU 265 HD23 -0.19 -0.02 -0.14 -0.04 0.89 0.51 1womB1 LYS 266 H 0.08 0.83 -0.10 -0.55 8.42 8.68 1womB1 LYS 266 HA 0.04 -0.06 0.34 -0.75 4.32 3.89 1womB1 LYS 266 HB2 0.07 0.13 0.01 -0.04 1.87 2.05 1womB1 LYS 266 HB3 0.04 0.10 0.02 -0.04 1.79 1.91 1womB1 LYS 266 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.36 1womB1 LYS 266 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1womB1 LYS 266 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1womB1 LYS 266 HD3 0.06 -0.00 -0.00 -0.04 1.68 1.70 1womB1 LYS 266 HE2 0.07 0.07 -0.18 -0.04 2.99 2.91 1womB1 LYS 266 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 1womB1 ALA 267 H -0.04 0.49 -0.60 -0.55 8.40 7.71 1womB1 ALA 267 HA -0.10 0.02 0.63 -0.75 4.34 4.14 1womB1 ALA 267 HB3 -0.14 -0.01 0.15 -0.04 1.41 1.37 1womB1 HIS 268 H -0.03 0.03 -0.49 -0.55 8.41 7.37 1womB1 HIS 268 HA -0.02 0.04 0.48 -0.75 4.63 4.37 1womB1 HIS 268 HB2 -0.22 0.08 -0.08 -0.04 3.26 2.99 1womB1 HIS 268 HB3 0.08 -0.10 0.05 -0.04 3.20 3.19 1womB1 HIS 268 HD2 0.02 -0.09 0.11 -0.04 6.97 6.97 1womB1 HIS 268 HE1 -0.17 -0.10 -0.04 -0.04 7.75 7.40 1womB1 VAL 269 H 0.02 0.10 0.02 -0.55 8.24 7.83 1womB1 VAL 269 HA 0.04 0.07 0.16 -0.75 4.13 3.64 1womB1 VAL 269 HB 0.02 -0.04 0.08 -0.04 2.12 2.13 1womB1 VAL 269 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 1womB1 VAL 269 HG23 0.01 0.05 0.10 -0.04 0.95 1.07