============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 -12.775 -3.577 7.513 -99.200 -91.000 PHE 4 1.000 -18.050 -6.261 4.139 -99.200 -91.000 TRP 10 1.040 -11.018 -1.857 -6.551 -99.200 -91.000 TRP6 10 1.020 -10.713 0.424 -7.229 -99.200 -91.000 HIS 14 0.900 -8.010 -11.836 -13.172 -99.200 -91.000 TYR 17 0.840 1.778 -1.864 -8.521 -99.200 -91.000 TYR 22 0.840 8.178 5.310 -11.399 -99.200 -91.000 TRP 42 1.040 -1.711 -6.100 -0.711 -99.200 -91.000 TRP6 42 1.020 -4.001 -6.072 -0.108 -99.200 -91.000 PHE 50 1.000 -4.121 -6.607 -5.116 -99.200 -91.000 TYR 54 0.840 -3.619 -5.671 -14.857 -99.200 -91.000 PHE 64 1.000 7.573 11.726 -7.173 -99.200 -91.000 HIS 69 0.900 0.751 17.452 -1.606 -99.200 -91.000 PHE 72 1.000 -6.126 9.891 5.349 -99.200 -91.000 TYR 73 0.840 -2.983 11.951 9.310 -99.200 -91.000 PHE 75 1.000 2.177 10.325 7.145 -99.200 -91.000 HIS 84 0.900 0.887 13.533 1.944 -99.200 -91.000 TYR 86 0.840 -6.302 11.541 0.505 -99.200 -91.000 HIS 97 0.900 -0.321 12.802 -2.300 -99.200 -91.000 PHE 98 1.000 3.055 5.030 -1.306 -99.200 -91.000 TRP 104 1.040 10.843 7.024 -0.299 -99.200 -91.000 TRP6 104 1.020 9.558 6.204 1.489 -99.200 -91.000 PHE 114 1.000 6.705 -4.349 1.812 -99.200 -91.000 HIS 119 0.900 -0.953 3.919 5.984 -99.200 -91.000 HIS 123 0.900 -5.276 3.894 4.979 -99.200 -91.000 PHE 128 1.000 -9.767 2.792 7.215 -99.200 -91.000 HIS 129 0.900 -6.583 2.233 9.873 -99.200 -91.000 TYR 138 0.840 2.309 -4.276 8.306 -99.200 -91.000 TYR 141 0.840 10.706 -0.029 6.499 -99.200 -91.000 HIS 142 0.900 11.868 -3.883 13.721 -99.200 -91.000 PHE 150 1.000 2.315 -7.472 2.607 -99.200 -91.000 TYR 164 0.840 -11.177 -15.832 0.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA10 PHE 83 HA 0.08 -0.05 0.27 -0.75 4.62 4.17 1umsA10 PHE 83 HB2 0.15 -0.09 0.10 -0.04 3.15 3.27 1umsA10 PHE 83 HB3 0.15 0.05 0.07 -0.04 3.06 3.29 1umsA10 PHE 83 HD2 0.32 0.16 0.03 -0.04 7.28 7.74 1umsA10 PHE 83 HE2 0.18 0.01 -0.04 -0.04 7.38 7.48 1umsA10 PHE 83 HZ 0.09 -0.19 0.00 -0.04 7.32 7.19 1umsA10 ARG 84 H 0.01 0.11 0.18 -0.55 8.46 8.21 1umsA10 ARG 84 HA -0.16 -0.02 0.43 -0.75 4.34 3.83 1umsA10 ARG 84 HB2 -0.22 0.15 0.40 -0.04 1.90 2.19 1umsA10 ARG 84 HB3 -0.17 0.01 0.44 -0.04 1.80 2.03 1umsA10 ARG 84 HG2 -0.30 -0.04 -0.27 -0.04 1.67 1.02 1umsA10 ARG 84 HG3 -0.24 0.03 0.05 -0.04 1.67 1.47 1umsA10 ARG 84 HD2 -0.18 -0.04 0.15 -0.04 3.22 3.11 1umsA10 ARG 84 HD3 -0.16 0.02 0.13 -0.04 3.22 3.17 1umsA10 THR 85 H -0.12 0.31 0.37 -0.55 8.28 8.30 1umsA10 THR 85 HA 0.01 -0.09 0.30 -0.75 4.39 3.86 1umsA10 THR 85 HB 0.38 -0.01 -0.01 -0.04 4.32 4.65 1umsA10 THR 85 HG23 0.15 -0.08 -0.26 -0.04 1.22 1.00 1umsA10 PHE 86 H 0.18 -0.07 0.03 -0.55 8.34 7.93 1umsA10 PHE 86 HA 0.05 -0.20 0.26 -0.75 4.62 3.98 1umsA10 PHE 86 HB2 0.05 -0.01 0.06 -0.04 3.15 3.21 1umsA10 PHE 86 HB3 0.09 -0.05 -0.03 -0.04 3.06 3.02 1umsA10 PHE 86 HD2 0.14 -0.07 -0.27 -0.04 7.28 7.04 1umsA10 PHE 86 HE2 0.12 -0.03 -0.05 -0.04 7.38 7.38 1umsA10 PHE 86 HZ 0.04 -0.07 -0.02 -0.04 7.32 7.22 1umsA10 PRO 87 HA 0.20 -0.06 0.39 -0.51 4.44 4.47 1umsA10 PRO 87 HB2 0.13 0.06 0.07 -0.04 2.28 2.49 1umsA10 PRO 87 HB3 0.23 0.02 0.10 -0.04 2.02 2.34 1umsA10 PRO 87 HG2 0.10 0.05 -0.00 -0.04 2.03 2.13 1umsA10 PRO 87 HG3 0.17 0.01 0.03 -0.04 2.03 2.21 1umsA10 PRO 87 HD2 0.04 0.12 0.41 -0.04 3.68 4.21 1umsA10 PRO 87 HD3 0.17 0.14 -0.05 -0.04 3.65 3.88 1umsA10 GLY 88 H 0.12 0.21 0.19 -0.55 8.43 8.40 1umsA10 GLY 88 HA2 0.09 -0.01 0.38 -0.51 4.01 3.95 1umsA10 GLY 88 HA3 0.06 0.08 0.51 -0.51 4.01 4.16 1umsA10 ILE 89 H 0.10 -0.20 -0.74 -0.55 8.25 6.86 1umsA10 ILE 89 HA 0.10 -0.16 0.14 -0.75 4.18 3.51 1umsA10 ILE 89 HB 0.09 0.25 0.32 -0.04 1.89 2.50 1umsA10 ILE 89 HG12 0.12 -0.17 0.08 -0.04 1.49 1.47 1umsA10 ILE 89 HG13 0.11 -0.01 -0.11 -0.04 1.21 1.17 1umsA10 ILE 89 HG23 0.19 -0.06 -0.06 -0.04 0.93 0.97 1umsA10 ILE 89 HD13 0.08 -0.01 -0.28 -0.04 0.88 0.63 1umsA10 PRO 90 HA -0.19 0.22 0.38 -0.51 4.44 4.35 1umsA10 PRO 90 HB2 -0.49 -0.01 0.09 -0.04 2.28 1.83 1umsA10 PRO 90 HB3 -0.38 0.08 0.21 -0.04 2.02 1.89 1umsA10 PRO 90 HG2 -0.05 0.13 0.16 -0.04 2.03 2.23 1umsA10 PRO 90 HG3 -0.14 0.14 0.06 -0.04 2.03 2.05 1umsA10 PRO 90 HD2 0.09 0.07 0.15 -0.04 3.68 3.94 1umsA10 PRO 90 HD3 0.03 -0.07 -0.01 -0.04 3.65 3.56 1umsA10 LYS 91 H -0.60 0.16 0.06 -0.55 8.42 7.49 1umsA10 LYS 91 HA -0.19 0.17 0.41 -0.75 4.32 3.95 1umsA10 LYS 91 HB2 -0.36 -0.01 0.10 -0.04 1.87 1.56 1umsA10 LYS 91 HB3 -0.69 0.03 0.14 -0.04 1.79 1.23 1umsA10 LYS 91 HG2 -0.15 0.02 0.09 -0.04 1.46 1.38 1umsA10 LYS 91 HG3 -0.15 0.02 0.02 -0.04 1.46 1.31 1umsA10 LYS 91 HD2 -0.21 0.03 0.04 -0.04 1.69 1.52 1umsA10 LYS 91 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.54 1umsA10 LYS 91 HE2 -0.23 -0.02 0.03 -0.04 2.99 2.74 1umsA10 LYS 91 HE3 -0.13 -0.01 0.02 -0.04 2.99 2.83 1umsA10 TRP 92 H -0.02 0.20 -0.56 -0.55 7.97 7.04 1umsA10 TRP 92 HA -0.01 0.20 0.73 -0.75 4.62 4.77 1umsA10 TRP 92 HB2 -0.03 -0.00 -0.02 -0.04 3.23 3.14 1umsA10 TRP 92 HB3 -0.03 -0.00 0.03 -0.04 3.23 3.19 1umsA10 TRP 92 HD1 -0.04 -0.02 -0.05 -0.04 7.22 7.07 1umsA10 TRP 92 HE1 -0.02 -0.05 -0.06 -0.04 10.20 10.03 1umsA10 TRP 92 HE3 -0.02 0.06 0.09 -0.04 7.59 7.67 1umsA10 TRP 92 HZ2 -0.03 0.01 -0.10 -0.04 7.44 7.28 1umsA10 TRP 92 HZ3 -0.03 0.02 -0.00 -0.04 7.13 7.08 1umsA10 TRP 92 HH2 -0.03 0.31 -0.01 -0.04 7.19 7.42 1umsA10 ARG 93 H 0.14 0.09 0.03 -0.55 8.46 8.17 1umsA10 ARG 93 HA 0.08 0.23 0.31 -0.75 4.34 4.21 1umsA10 ARG 93 HB2 0.05 -0.01 0.18 -0.04 1.90 2.08 1umsA10 ARG 93 HB3 0.04 0.09 0.05 -0.04 1.80 1.93 1umsA10 ARG 93 HG2 0.04 -0.04 -0.11 -0.04 1.67 1.52 1umsA10 ARG 93 HG3 0.08 -0.03 -0.65 -0.04 1.67 1.02 1umsA10 ARG 93 HD2 0.08 0.14 -0.14 -0.04 3.22 3.26 1umsA10 ARG 93 HD3 0.05 -0.06 0.01 -0.04 3.22 3.18 1umsA10 LYS 94 H 0.16 0.04 -0.54 -0.55 8.42 7.52 1umsA10 LYS 94 HA 0.10 0.15 0.73 -0.75 4.32 4.55 1umsA10 LYS 94 HB2 0.09 -0.02 -0.09 -0.04 1.87 1.80 1umsA10 LYS 94 HB3 0.14 -0.03 -0.01 -0.04 1.79 1.85 1umsA10 LYS 94 HG2 0.08 -0.00 -0.01 -0.04 1.46 1.49 1umsA10 LYS 94 HG3 0.10 0.19 -0.21 -0.04 1.46 1.50 1umsA10 LYS 94 HD2 0.08 0.00 -0.00 -0.04 1.69 1.73 1umsA10 LYS 94 HD3 0.07 -0.01 0.01 -0.04 1.68 1.71 1umsA10 LYS 94 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.94 1umsA10 LYS 94 HE3 0.06 0.04 -0.03 -0.04 2.99 3.03 1umsA10 THR 95 H 0.09 0.24 -0.03 -0.55 8.28 8.03 1umsA10 THR 95 HA -0.09 0.12 0.68 -0.75 4.39 4.34 1umsA10 THR 95 HB -0.23 0.08 0.07 -0.04 4.32 4.21 1umsA10 THR 95 HG23 -0.01 0.03 -0.32 -0.04 1.22 0.87 1umsA10 HIS 96 H -0.03 0.19 -0.87 -0.55 8.41 7.15 1umsA10 HIS 96 HA -0.01 0.17 0.66 -0.75 4.63 4.70 1umsA10 HIS 96 HB2 -0.00 -0.06 0.06 -0.04 3.26 3.21 1umsA10 HIS 96 HB3 -0.01 0.05 0.07 -0.04 3.20 3.28 1umsA10 HIS 96 HD2 -0.00 -0.16 -0.17 -0.04 6.97 6.58 1umsA10 HIS 96 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 1umsA10 LEU 97 H -0.24 0.13 -0.02 -0.55 8.37 7.69 1umsA10 LEU 97 HA -0.18 0.17 0.75 -0.75 4.35 4.33 1umsA10 LEU 97 HB2 -0.85 -0.05 -0.03 -0.04 1.64 0.67 1umsA10 LEU 97 HB3 -0.49 -0.00 0.08 -0.04 1.64 1.18 1umsA10 LEU 97 HG -0.59 0.05 0.04 -0.04 1.64 1.09 1umsA10 LEU 97 HD13 -0.12 -0.02 -0.22 -0.04 0.93 0.52 1umsA10 LEU 97 HD23 -0.60 -0.01 -0.02 -0.04 0.89 0.23 1umsA10 THR 98 H -0.36 0.15 0.27 -0.55 8.28 7.79 1umsA10 THR 98 HA -0.42 0.34 1.05 -0.75 4.39 4.61 1umsA10 THR 98 HB -0.76 0.06 -0.20 -0.04 4.32 3.37 1umsA10 THR 98 HG23 -0.29 -0.05 -0.08 -0.04 1.22 0.76 1umsA10 TYR 99 H -0.35 0.55 0.31 -0.55 8.29 8.25 1umsA10 TYR 99 HA -0.21 0.20 0.71 -0.75 4.56 4.51 1umsA10 TYR 99 HB2 -0.15 0.15 0.18 -0.04 3.06 3.20 1umsA10 TYR 99 HB3 -0.15 0.00 -0.16 -0.04 2.98 2.64 1umsA10 TYR 99 HD2 -0.11 0.02 -0.24 -0.04 7.15 6.78 1umsA10 TYR 99 HE2 -0.08 -0.02 -0.10 -0.04 6.85 6.61 1umsA10 ARG 100 H -0.05 0.45 0.29 -0.55 8.46 8.61 1umsA10 ARG 100 HA -0.35 0.03 0.73 -0.75 4.34 3.99 1umsA10 ARG 100 HB2 -0.20 0.09 -0.07 -0.04 1.90 1.68 1umsA10 ARG 100 HB3 -0.13 -0.00 0.06 -0.04 1.80 1.68 1umsA10 ARG 100 HG2 -0.08 0.11 -0.06 -0.04 1.67 1.60 1umsA10 ARG 100 HG3 -0.09 -0.05 -0.41 -0.04 1.67 1.08 1umsA10 ARG 100 HD2 -0.14 -0.14 -0.00 -0.04 3.22 2.89 1umsA10 ARG 100 HD3 -0.12 0.00 0.04 -0.04 3.22 3.10 1umsA10 ILE 101 H -0.22 0.20 0.10 -0.55 8.25 7.78 1umsA10 ILE 101 HA -0.21 -0.06 0.61 -0.75 4.18 3.77 1umsA10 ILE 101 HB -0.98 0.03 -0.01 -0.04 1.89 0.89 1umsA10 ILE 101 HG12 -0.28 0.08 0.15 -0.04 1.49 1.39 1umsA10 ILE 101 HG13 -0.55 0.02 0.06 -0.04 1.21 0.70 1umsA10 ILE 101 HG23 -0.21 -0.01 0.02 -0.04 0.93 0.70 1umsA10 ILE 101 HD13 -0.06 0.00 0.09 -0.04 0.88 0.87 1umsA10 VAL 102 H -0.15 0.09 0.27 -0.55 8.24 7.89 1umsA10 VAL 102 HA 0.01 0.19 0.56 -0.75 4.13 4.14 1umsA10 VAL 102 HB -0.09 0.02 -0.35 -0.04 2.12 1.66 1umsA10 VAL 102 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.95 1umsA10 VAL 102 HG23 -0.05 0.04 -0.04 -0.04 0.95 0.86 1umsA10 ASN 103 H -0.19 -0.22 -0.30 -0.55 8.53 7.27 1umsA10 ASN 103 HA 0.28 0.01 -0.07 -0.75 4.76 4.21 1umsA10 ASN 103 HB2 -0.25 -0.04 0.13 -0.04 2.88 2.68 1umsA10 ASN 103 HB3 -0.46 0.09 0.01 -0.04 2.79 2.39 1umsA10 ASN 103 HD21 -0.34 0.19 0.22 -0.04 7.03 7.07 1umsA10 ASN 103 HD22 0.10 -0.09 0.16 -0.04 7.74 7.87 1umsA10 TYR 104 H -0.39 -0.05 0.09 -0.55 8.29 7.39 1umsA10 TYR 104 HA -0.27 -0.03 0.27 -0.75 4.56 3.77 1umsA10 TYR 104 HB2 -0.31 0.27 0.38 -0.04 3.06 3.35 1umsA10 TYR 104 HB3 -0.21 -0.05 0.15 -0.04 2.98 2.83 1umsA10 TYR 104 HD2 -0.09 0.07 -0.07 -0.04 7.15 7.01 1umsA10 TYR 104 HE2 -0.05 0.03 -0.08 -0.04 6.85 6.71 1umsA10 THR 105 H -0.36 -0.12 0.12 -0.55 8.28 7.37 1umsA10 THR 105 HA -0.29 0.27 0.61 -0.75 4.39 4.23 1umsA10 THR 105 HB 0.51 -0.09 0.12 -0.04 4.32 4.82 1umsA10 THR 105 HG23 0.47 -0.03 -0.04 -0.04 1.22 1.59 1umsA10 PRO 106 HA 0.03 0.05 0.25 -0.51 4.44 4.26 1umsA10 PRO 106 HB2 0.04 0.03 0.19 -0.04 2.28 2.50 1umsA10 PRO 106 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1umsA10 PRO 106 HG2 0.09 0.05 0.04 -0.04 2.03 2.17 1umsA10 PRO 106 HG3 0.09 0.04 0.10 -0.04 2.03 2.22 1umsA10 PRO 106 HD2 0.19 0.07 0.17 -0.04 3.68 4.07 1umsA10 PRO 106 HD3 0.07 0.26 0.28 -0.04 3.65 4.22 1umsA10 ASP 107 H 0.17 0.34 -0.49 -0.55 8.40 7.86 1umsA10 ASP 107 HA 0.09 0.20 0.71 -0.75 4.63 4.88 1umsA10 ASP 107 HB2 0.42 -0.18 0.07 -0.04 2.71 2.98 1umsA10 ASP 107 HB3 0.10 -0.04 -0.04 -0.04 2.70 2.68 1umsA10 LEU 108 H 0.24 -0.09 0.03 -0.55 8.37 8.00 1umsA10 LEU 108 HA 0.08 0.25 0.58 -0.75 4.35 4.51 1umsA10 LEU 108 HB2 0.11 -0.09 -0.10 -0.04 1.64 1.52 1umsA10 LEU 108 HB3 0.08 0.05 0.06 -0.04 1.64 1.78 1umsA10 LEU 108 HG 0.24 -0.15 -0.23 -0.04 1.64 1.46 1umsA10 LEU 108 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.93 1umsA10 LEU 108 HD23 0.06 0.02 -0.20 -0.04 0.89 0.74 1umsA10 PRO 109 HA 0.03 0.16 0.53 -0.51 4.44 4.65 1umsA10 PRO 109 HB2 0.03 -0.17 0.05 -0.04 2.28 2.15 1umsA10 PRO 109 HB3 0.02 0.09 0.10 -0.04 2.02 2.18 1umsA10 PRO 109 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 1umsA10 PRO 109 HG3 0.02 0.14 0.06 -0.04 2.03 2.22 1umsA10 PRO 109 HD2 0.04 0.04 0.17 -0.04 3.68 3.88 1umsA10 PRO 109 HD3 0.04 0.25 0.13 -0.04 3.65 4.03 1umsA10 LYS 110 H 0.02 0.29 0.16 -0.55 8.42 8.33 1umsA10 LYS 110 HA 0.14 0.08 0.39 -0.75 4.32 4.18 1umsA10 LYS 110 HB2 -0.05 0.05 -0.05 -0.04 1.87 1.78 1umsA10 LYS 110 HB3 -0.01 0.12 0.08 -0.04 1.79 1.94 1umsA10 LYS 110 HG2 -0.13 0.12 0.05 -0.04 1.46 1.45 1umsA10 LYS 110 HG3 -0.03 0.08 0.12 -0.04 1.46 1.59 1umsA10 LYS 110 HD2 -0.01 -0.25 0.13 -0.04 1.69 1.53 1umsA10 LYS 110 HD3 -0.05 0.06 0.04 -0.04 1.68 1.69 1umsA10 LYS 110 HE2 -0.06 0.07 0.03 -0.04 2.99 2.99 1umsA10 LYS 110 HE3 -0.03 0.06 0.05 -0.04 2.99 3.03 1umsA10 ASP 111 H 0.04 0.16 -0.16 -0.55 8.40 7.90 1umsA10 ASP 111 HA 0.09 0.11 0.43 -0.75 4.63 4.50 1umsA10 ASP 111 HB2 0.02 0.00 -0.02 -0.04 2.71 2.68 1umsA10 ASP 111 HB3 0.02 0.08 0.01 -0.04 2.70 2.77 1umsA10 ALA 112 H 0.04 0.32 -0.52 -0.55 8.40 7.70 1umsA10 ALA 112 HA 0.01 0.15 0.50 -0.75 4.34 4.25 1umsA10 ALA 112 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1umsA10 VAL 113 H 0.03 0.46 -0.18 -0.55 8.24 8.00 1umsA10 VAL 113 HA -0.05 -0.05 0.61 -0.75 4.13 3.88 1umsA10 VAL 113 HB 0.01 0.22 0.18 -0.04 2.12 2.49 1umsA10 VAL 113 HG13 -0.17 -0.01 0.02 -0.04 0.97 0.77 1umsA10 VAL 113 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 1umsA10 ASP 114 H 0.03 0.56 -0.03 -0.55 8.40 8.42 1umsA10 ASP 114 HA -0.03 -0.02 0.46 -0.75 4.63 4.28 1umsA10 ASP 114 HB2 0.15 0.10 0.13 -0.04 2.71 3.05 1umsA10 ASP 114 HB3 0.08 0.10 0.15 -0.04 2.70 3.00 1umsA10 SER 115 H 0.02 0.34 -0.46 -0.55 8.46 7.81 1umsA10 SER 115 HA -0.02 0.04 0.32 -0.75 4.49 4.08 1umsA10 SER 115 HB2 -0.00 0.13 0.13 -0.04 3.95 4.16 1umsA10 SER 115 HB3 -0.01 0.04 0.09 -0.04 3.93 4.00 1umsA10 ALA 116 H -0.03 0.13 -0.67 -0.55 8.40 7.29 1umsA10 ALA 116 HA -0.08 0.07 0.38 -0.75 4.34 3.95 1umsA10 ALA 116 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 1umsA10 VAL 117 H -0.03 0.39 -0.14 -0.55 8.24 7.91 1umsA10 VAL 117 HA -0.04 -0.00 0.46 -0.75 4.13 3.79 1umsA10 VAL 117 HB 0.01 0.12 0.19 -0.04 2.12 2.40 1umsA10 VAL 117 HG13 -0.31 -0.00 -0.06 -0.04 0.97 0.55 1umsA10 VAL 117 HG23 0.10 0.05 0.07 -0.04 0.95 1.12 1umsA10 GLU 118 H -0.11 0.43 0.01 -0.55 8.60 8.39 1umsA10 GLU 118 HA -0.21 -0.03 0.25 -0.75 4.29 3.55 1umsA10 GLU 118 HB2 0.13 0.05 0.03 -0.04 2.09 2.26 1umsA10 GLU 118 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.97 1umsA10 GLU 118 HG2 0.05 -0.01 -0.05 -0.04 2.34 2.29 1umsA10 GLU 118 HG3 -0.01 0.05 -0.14 -0.04 2.34 2.20 1umsA10 LYS 119 H -0.24 0.36 -0.79 -0.55 8.42 7.19 1umsA10 LYS 119 HA -0.28 0.07 0.59 -0.75 4.32 3.94 1umsA10 LYS 119 HB2 -0.52 0.23 0.26 -0.04 1.87 1.80 1umsA10 LYS 119 HB3 -1.17 -0.14 0.11 -0.04 1.79 0.55 1umsA10 LYS 119 HG2 -0.43 -0.12 0.05 -0.04 1.46 0.93 1umsA10 LYS 119 HG3 -0.35 0.05 0.10 -0.04 1.46 1.22 1umsA10 LYS 119 HD2 -0.17 -0.02 -0.02 -0.04 1.69 1.43 1umsA10 LYS 119 HD3 -0.18 0.03 -0.02 -0.04 1.68 1.46 1umsA10 LYS 119 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.82 1umsA10 LYS 119 HE3 -0.12 -0.05 -0.01 -0.04 2.99 2.77 1umsA10 ALA 120 H -0.44 0.43 0.18 -0.55 8.40 8.02 1umsA10 ALA 120 HA -0.56 -0.07 0.43 -0.75 4.34 3.39 1umsA10 ALA 120 HB3 0.34 -0.02 0.15 -0.04 1.41 1.83 1umsA10 LEU 121 H -0.18 0.29 -0.24 -0.55 8.37 7.69 1umsA10 LEU 121 HA -0.42 -0.02 0.22 -0.75 4.35 3.37 1umsA10 LEU 121 HB2 -0.21 0.17 -0.07 -0.04 1.64 1.49 1umsA10 LEU 121 HB3 -0.08 0.10 -0.29 -0.04 1.64 1.33 1umsA10 LEU 121 HG -0.42 -0.00 -0.25 -0.04 1.64 0.92 1umsA10 LEU 121 HD13 -0.75 -0.01 -0.13 -0.04 0.93 -0.01 1umsA10 LEU 121 HD23 -0.96 -0.02 -0.39 -0.04 0.89 -0.53 1umsA10 LYS 122 H -0.10 0.38 -0.42 -0.55 8.42 7.72 1umsA10 LYS 122 HA 0.05 0.03 0.42 -0.75 4.32 4.07 1umsA10 LYS 122 HB2 -0.06 0.08 0.23 -0.04 1.87 2.07 1umsA10 LYS 122 HB3 -0.13 0.09 0.29 -0.04 1.79 2.00 1umsA10 LYS 122 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 1umsA10 LYS 122 HG3 -0.01 -0.02 -0.16 -0.04 1.46 1.23 1umsA10 LYS 122 HD2 0.05 0.02 0.10 -0.04 1.69 1.82 1umsA10 LYS 122 HD3 0.02 -0.02 0.05 -0.04 1.68 1.68 1umsA10 LYS 122 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1umsA10 LYS 122 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1umsA10 VAL 123 H -0.05 0.41 0.06 -0.55 8.24 8.11 1umsA10 VAL 123 HA 0.12 0.17 0.81 -0.75 4.13 4.47 1umsA10 VAL 123 HB 0.18 -0.01 0.11 -0.04 2.12 2.35 1umsA10 VAL 123 HG13 0.18 -0.02 -0.26 -0.04 0.97 0.83 1umsA10 VAL 123 HG23 0.04 -0.06 -0.13 -0.04 0.95 0.76 1umsA10 TRP 124 H 0.36 0.57 -0.00 -0.55 7.97 8.35 1umsA10 TRP 124 HA 0.12 -0.09 0.40 -0.75 4.62 4.29 1umsA10 TRP 124 HB2 -0.19 0.05 0.04 -0.04 3.23 3.09 1umsA10 TRP 124 HB3 -0.60 0.04 -0.16 -0.04 3.23 2.46 1umsA10 TRP 124 HD1 -0.01 -0.21 -0.65 -0.04 7.22 6.32 1umsA10 TRP 124 HE1 0.06 -0.07 -0.09 -0.04 10.20 10.06 1umsA10 TRP 124 HE3 0.17 0.05 0.07 -0.04 7.59 7.84 1umsA10 TRP 124 HZ2 -0.00 -0.00 -0.15 -0.04 7.44 7.25 1umsA10 TRP 124 HZ3 0.23 -0.02 0.02 -0.04 7.13 7.32 1umsA10 TRP 124 HH2 0.09 -0.03 0.02 -0.04 7.19 7.24 1umsA10 GLU 125 H 0.30 0.27 -0.79 -0.55 8.60 7.84 1umsA10 GLU 125 HA 0.45 0.14 0.54 -0.75 4.29 4.66 1umsA10 GLU 125 HB2 0.40 -0.32 0.06 -0.04 2.09 2.19 1umsA10 GLU 125 HB3 0.24 0.16 0.13 -0.04 1.99 2.48 1umsA10 GLU 125 HG2 0.16 0.28 0.13 -0.04 2.34 2.86 1umsA10 GLU 125 HG3 0.16 -0.12 0.08 -0.04 2.34 2.42 1umsA10 GLU 126 H 0.20 0.33 -0.14 -0.55 8.60 8.45 1umsA10 GLU 126 HA 0.12 0.06 0.45 -0.75 4.29 4.16 1umsA10 GLU 126 HB2 0.11 -0.02 0.18 -0.04 2.09 2.32 1umsA10 GLU 126 HB3 0.11 -0.01 0.05 -0.04 1.99 2.11 1umsA10 GLU 126 HG2 0.08 0.00 -0.09 -0.04 2.34 2.28 1umsA10 GLU 126 HG3 0.07 0.00 0.03 -0.04 2.34 2.41 1umsA10 VAL 127 H 0.19 0.17 -0.29 -0.55 8.24 7.76 1umsA10 VAL 127 HA 0.12 0.04 0.35 -0.75 4.13 3.88 1umsA10 VAL 127 HB 0.01 -0.08 0.01 -0.04 2.12 2.02 1umsA10 VAL 127 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.86 1umsA10 VAL 127 HG23 0.06 -0.06 0.13 -0.04 0.95 1.04 1umsA10 THR 128 H 0.35 0.19 0.08 -0.55 8.28 8.35 1umsA10 THR 128 HA 0.40 0.17 0.65 -0.75 4.39 4.85 1umsA10 THR 128 HB 0.25 0.12 0.25 -0.04 4.32 4.90 1umsA10 THR 128 HG23 0.51 0.01 0.13 -0.04 1.22 1.83 1umsA10 PRO 129 HA 0.04 0.05 0.41 -0.51 4.44 4.43 1umsA10 PRO 129 HB2 0.13 -0.16 -0.08 -0.04 2.28 2.13 1umsA10 PRO 129 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 1umsA10 PRO 129 HG2 -0.00 0.14 0.12 -0.04 2.03 2.24 1umsA10 PRO 129 HG3 -0.05 0.03 0.12 -0.04 2.03 2.08 1umsA10 PRO 129 HD2 0.48 0.01 0.34 -0.04 3.68 4.48 1umsA10 PRO 129 HD3 0.13 0.27 0.08 -0.04 3.65 4.09 1umsA10 LEU 130 H 0.11 -0.09 -1.03 -0.55 8.37 6.81 1umsA10 LEU 130 HA -0.19 0.11 0.21 -0.75 4.35 3.73 1umsA10 LEU 130 HB2 -0.03 0.07 -0.07 -0.04 1.64 1.57 1umsA10 LEU 130 HB3 -0.61 -0.11 -0.22 -0.04 1.64 0.66 1umsA10 LEU 130 HG -0.24 -0.04 -0.09 -0.04 1.64 1.23 1umsA10 LEU 130 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 1umsA10 LEU 130 HD23 -0.62 -0.02 -0.07 -0.04 0.89 0.14 1umsA10 THR 131 H -0.23 -0.04 -0.18 -0.55 8.28 7.28 1umsA10 THR 131 HA 0.14 0.12 0.69 -0.75 4.39 4.59 1umsA10 THR 131 HB 0.16 0.01 -0.01 -0.04 4.32 4.43 1umsA10 THR 131 HG23 0.06 0.05 -0.08 -0.04 1.22 1.21 1umsA10 PHE 132 H 0.36 0.25 0.03 -0.55 8.34 8.42 1umsA10 PHE 132 HA -0.04 0.33 0.66 -0.75 4.62 4.82 1umsA10 PHE 132 HB2 -0.04 0.01 -0.12 -0.04 3.15 2.95 1umsA10 PHE 132 HB3 -0.10 -0.06 -0.12 -0.04 3.06 2.73 1umsA10 PHE 132 HD2 -0.14 0.06 -0.20 -0.04 7.28 6.97 1umsA10 PHE 132 HE2 -0.19 0.13 -0.13 -0.04 7.38 7.16 1umsA10 PHE 132 HZ -0.48 -0.03 -0.06 -0.04 7.32 6.71 1umsA10 SER 133 H 0.11 0.27 0.19 -0.55 8.46 8.48 1umsA10 SER 133 HA 0.25 -0.01 0.35 -0.75 4.49 4.33 1umsA10 SER 133 HB2 0.20 0.17 -0.12 -0.04 3.95 4.15 1umsA10 SER 133 HB3 0.19 0.11 -0.11 -0.04 3.93 4.08 1umsA10 ARG 134 H -0.05 0.09 0.13 -0.55 8.46 8.07 1umsA10 ARG 134 HA -1.07 0.09 0.57 -0.75 4.34 3.17 1umsA10 ARG 134 HB2 -0.16 0.08 0.05 -0.04 1.90 1.83 1umsA10 ARG 134 HB3 -0.31 -0.02 0.17 -0.04 1.80 1.60 1umsA10 ARG 134 HG2 -0.53 -0.08 0.08 -0.04 1.67 1.09 1umsA10 ARG 134 HG3 -0.10 -0.02 0.10 -0.04 1.67 1.61 1umsA10 ARG 134 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1umsA10 ARG 134 HD3 -0.04 0.07 0.02 -0.04 3.22 3.23 1umsA10 LEU 135 H -0.40 0.13 0.32 -0.55 8.37 7.87 1umsA10 LEU 135 HA -0.28 -0.06 0.32 -0.75 4.35 3.57 1umsA10 LEU 135 HB2 -0.19 -0.02 0.14 -0.04 1.64 1.53 1umsA10 LEU 135 HB3 -0.12 -0.03 0.07 -0.04 1.64 1.52 1umsA10 LEU 135 HG -0.09 0.02 -0.11 -0.04 1.64 1.42 1umsA10 LEU 135 HD13 -0.07 0.00 -0.11 -0.04 0.93 0.71 1umsA10 LEU 135 HD23 -0.03 -0.02 -0.42 -0.04 0.89 0.39 1umsA10 TYR 136 H -0.15 0.08 0.15 -0.55 8.29 7.82 1umsA10 TYR 136 HA -0.05 0.15 0.71 -0.75 4.56 4.61 1umsA10 TYR 136 HB2 -0.06 -0.01 0.01 -0.04 3.06 2.96 1umsA10 TYR 136 HB3 -0.05 -0.01 0.03 -0.04 2.98 2.92 1umsA10 TYR 136 HD2 -0.05 0.02 -0.13 -0.04 7.15 6.95 1umsA10 TYR 136 HE2 -0.01 -0.00 -0.30 -0.04 6.85 6.50 1umsA10 GLU 137 H -0.00 0.10 0.05 -0.55 8.60 8.20 1umsA10 GLU 137 HA 0.00 0.05 0.32 -0.75 4.29 3.91 1umsA10 GLU 137 HB2 0.01 -0.10 0.05 -0.04 2.09 2.01 1umsA10 GLU 137 HB3 0.02 0.18 0.15 -0.04 1.99 2.30 1umsA10 GLU 137 HG2 0.08 -0.06 -0.51 -0.04 2.34 1.82 1umsA10 GLU 137 HG3 0.02 0.04 -0.28 -0.04 2.34 2.08 1umsA10 GLY 138 H -0.01 0.10 0.08 -0.55 8.43 8.05 1umsA10 GLY 138 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1umsA10 GLY 138 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1umsA10 GLU 139 H -0.02 0.08 0.15 -0.55 8.60 8.27 1umsA10 GLU 139 HA -0.05 0.04 0.74 -0.75 4.29 4.27 1umsA10 GLU 139 HB2 -0.02 0.12 0.07 -0.04 2.09 2.21 1umsA10 GLU 139 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 1umsA10 GLU 139 HG2 0.00 -0.12 0.11 -0.04 2.34 2.29 1umsA10 GLU 139 HG3 0.01 0.12 -0.06 -0.04 2.34 2.37 1umsA10 ALA 140 H -0.09 0.04 0.06 -0.55 8.40 7.86 1umsA10 ALA 140 HA -0.19 0.16 0.50 -0.75 4.34 4.05 1umsA10 ALA 140 HB3 -0.19 -0.01 -0.31 -0.04 1.41 0.87 1umsA10 ASP 141 H -0.41 0.17 0.11 -0.55 8.40 7.72 1umsA10 ASP 141 HA -1.47 0.16 0.49 -0.75 4.63 3.06 1umsA10 ASP 141 HB2 -0.65 0.09 0.30 -0.04 2.71 2.41 1umsA10 ASP 141 HB3 -1.83 -0.01 0.08 -0.04 2.70 0.90 1umsA10 ILE 142 H -0.24 0.14 0.14 -0.55 8.25 7.75 1umsA10 ILE 142 HA -0.02 0.63 0.90 -0.75 4.18 4.94 1umsA10 ILE 142 HB -0.04 -0.17 -0.04 -0.04 1.89 1.60 1umsA10 ILE 142 HG12 -0.11 0.03 0.05 -0.04 1.49 1.42 1umsA10 ILE 142 HG13 -0.11 0.01 -0.13 -0.04 1.21 0.94 1umsA10 ILE 142 HG23 0.06 0.09 -0.06 -0.04 0.93 0.98 1umsA10 ILE 142 HD13 -0.11 -0.02 0.07 -0.04 0.88 0.79 1umsA10 MET 143 H -0.06 0.86 0.20 -0.55 8.47 8.92 1umsA10 MET 143 HA -0.08 -0.15 1.04 -0.75 4.52 4.58 1umsA10 MET 143 HB2 -0.10 0.02 0.27 -0.04 2.15 2.29 1umsA10 MET 143 HB3 -0.10 -0.11 -0.01 -0.04 2.03 1.77 1umsA10 MET 143 HG2 -0.09 0.13 -0.03 -0.04 2.63 2.60 1umsA10 MET 143 HG3 -0.07 -0.07 0.05 -0.04 2.56 2.43 1umsA10 MET 143 HE3 -0.05 0.03 -0.10 -0.04 2.10 1.94 1umsA10 ILE 144 H -0.14 0.33 0.28 -0.55 8.25 8.17 1umsA10 ILE 144 HA -0.37 0.15 0.68 -0.75 4.18 3.89 1umsA10 ILE 144 HB -0.30 -0.33 0.36 -0.04 1.89 1.57 1umsA10 ILE 144 HG12 -0.11 0.11 -0.15 -0.04 1.49 1.30 1umsA10 ILE 144 HG13 -0.13 -0.08 0.03 -0.04 1.21 0.98 1umsA10 ILE 144 HG23 -1.22 0.06 0.17 -0.04 0.93 -0.10 1umsA10 ILE 144 HD13 -0.06 0.02 -0.25 -0.04 0.88 0.55 1umsA10 SER 145 H -0.38 0.25 0.41 -0.55 8.46 8.19 1umsA10 SER 145 HA 0.03 0.06 -0.23 -0.75 4.49 3.60 1umsA10 SER 145 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 1umsA10 SER 145 HB3 -0.14 0.23 0.28 -0.04 3.93 4.26 1umsA10 PHE 146 H 0.11 0.44 0.09 -0.55 8.34 8.42 1umsA10 PHE 146 HA 0.14 -0.03 0.87 -0.75 4.62 4.85 1umsA10 PHE 146 HB2 0.16 0.06 0.17 -0.04 3.15 3.50 1umsA10 PHE 146 HB3 0.02 -0.18 0.03 -0.04 3.06 2.88 1umsA10 PHE 146 HD2 0.10 -0.04 0.02 -0.04 7.28 7.33 1umsA10 PHE 146 HE2 0.11 0.14 0.00 -0.04 7.38 7.59 1umsA10 PHE 146 HZ 0.10 0.05 -0.05 -0.04 7.32 7.37 1umsA10 ALA 147 H 0.33 0.42 0.19 -0.55 8.40 8.79 1umsA10 ALA 147 HA 0.13 0.12 0.43 -0.75 4.34 4.26 1umsA10 ALA 147 HB3 0.25 0.08 -0.00 -0.04 1.41 1.70 1umsA10 VAL 148 H 0.14 0.14 0.16 -0.55 8.24 8.14 1umsA10 VAL 148 HA -0.08 0.03 0.24 -0.75 4.13 3.56 1umsA10 VAL 148 HB -0.13 -0.01 0.34 -0.04 2.12 2.28 1umsA10 VAL 148 HG13 -0.20 0.01 0.24 -0.04 0.97 0.98 1umsA10 VAL 148 HG23 0.11 -0.05 -0.18 -0.04 0.95 0.80 1umsA10 ARG 149 H 0.11 -0.15 0.12 -0.55 8.46 7.98 1umsA10 ARG 149 HA 0.06 0.15 0.53 -0.75 4.34 4.32 1umsA10 ARG 149 HB2 0.06 0.15 0.11 -0.04 1.90 2.17 1umsA10 ARG 149 HB3 0.08 -0.03 0.11 -0.04 1.80 1.91 1umsA10 ARG 149 HG2 0.06 0.13 0.11 -0.04 1.67 1.93 1umsA10 ARG 149 HG3 0.07 0.10 0.05 -0.04 1.67 1.85 1umsA10 ARG 149 HD2 0.11 -0.15 0.10 -0.04 3.22 3.24 1umsA10 ARG 149 HD3 0.13 -0.15 0.04 -0.04 3.22 3.20 1umsA10 GLU 150 H 0.05 0.47 0.51 -0.55 8.60 9.08 1umsA10 GLU 150 HA 0.06 -0.11 0.30 -0.75 4.29 3.79 1umsA10 GLU 150 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 1umsA10 GLU 150 HB3 0.03 0.10 0.17 -0.04 1.99 2.25 1umsA10 GLU 150 HG2 0.04 -0.08 -0.13 -0.04 2.34 2.12 1umsA10 GLU 150 HG3 0.04 0.05 0.07 -0.04 2.34 2.46 1umsA10 HIS 151 H 0.18 -0.12 -0.22 -0.55 8.41 7.71 1umsA10 HIS 151 HA 0.03 0.19 0.48 -0.75 4.63 4.59 1umsA10 HIS 151 HB2 0.07 -0.02 -0.12 -0.04 3.26 3.15 1umsA10 HIS 151 HB3 0.18 -0.22 -0.02 -0.04 3.20 3.10 1umsA10 HIS 151 HD2 0.04 -0.07 -0.08 -0.04 6.97 6.82 1umsA10 HIS 151 HE1 -0.04 0.06 -0.17 -0.04 7.75 7.55 1umsA10 GLY 152 H 0.18 -0.17 0.00 -0.55 8.43 7.89 1umsA10 GLY 152 HA2 0.09 -0.03 0.25 -0.51 4.01 3.80 1umsA10 GLY 152 HA3 0.09 0.22 0.43 -0.51 4.01 4.25 1umsA10 ASP 153 H 0.06 -0.10 -0.17 -0.55 8.40 7.64 1umsA10 ASP 153 HA 0.05 0.28 0.67 -0.75 4.63 4.88 1umsA10 ASP 153 HB2 -1.09 -0.12 0.10 -0.04 2.71 1.55 1umsA10 ASP 153 HB3 -0.01 0.11 0.08 -0.04 2.70 2.84 1umsA10 PHE 154 H 0.02 0.06 0.05 -0.55 8.34 7.91 1umsA10 PHE 154 HA -0.36 0.15 0.47 -0.75 4.62 4.13 1umsA10 PHE 154 HB2 -0.60 0.06 0.01 -0.04 3.15 2.57 1umsA10 PHE 154 HB3 -0.01 -0.12 0.12 -0.04 3.06 3.02 1umsA10 PHE 154 HD2 -0.17 -0.09 0.02 -0.04 7.28 7.00 1umsA10 PHE 154 HE2 0.23 -0.05 0.01 -0.04 7.38 7.53 1umsA10 PHE 154 HZ 0.18 -0.02 -0.00 -0.04 7.32 7.43 1umsA10 TYR 155 H 0.21 -0.03 -0.13 -0.55 8.29 7.79 1umsA10 TYR 155 HA -0.11 0.22 0.31 -0.75 4.56 4.22 1umsA10 TYR 155 HB2 -1.05 -0.13 -0.10 -0.04 3.06 1.74 1umsA10 TYR 155 HB3 -0.54 0.09 -0.12 -0.04 2.98 2.36 1umsA10 TYR 155 HD2 0.13 -0.06 -0.07 -0.04 7.15 7.11 1umsA10 TYR 155 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.79 1umsA10 PRO 156 HA -0.05 -0.16 0.66 -0.51 4.44 4.37 1umsA10 PRO 156 HB2 -0.01 0.23 0.12 -0.04 2.28 2.59 1umsA10 PRO 156 HB3 0.06 -0.31 0.16 -0.04 2.02 1.89 1umsA10 PRO 156 HG2 -0.01 0.12 0.09 -0.04 2.03 2.19 1umsA10 PRO 156 HG3 0.03 0.11 0.02 -0.04 2.03 2.15 1umsA10 PRO 156 HD2 -0.01 0.19 0.10 -0.04 3.68 3.92 1umsA10 PRO 156 HD3 0.03 0.17 0.02 -0.04 3.65 3.82 1umsA10 PHE 157 H -0.26 -0.02 0.29 -0.55 8.34 7.80 1umsA10 PHE 157 HA 0.04 0.18 0.28 -0.75 4.62 4.37 1umsA10 PHE 157 HB2 -0.05 -0.04 0.25 -0.04 3.15 3.27 1umsA10 PHE 157 HB3 0.03 0.15 0.18 -0.04 3.06 3.38 1umsA10 PHE 157 HD2 0.04 0.03 -0.18 -0.04 7.28 7.13 1umsA10 PHE 157 HE2 0.21 0.05 -0.19 -0.04 7.38 7.40 1umsA10 PHE 157 HZ 0.20 0.07 -0.08 -0.04 7.32 7.47 1umsA10 ASP 158 H 0.32 0.16 0.09 -0.55 8.40 8.43 1umsA10 ASP 158 HA 0.04 0.15 0.51 -0.75 4.63 4.58 1umsA10 ASP 158 HB2 0.04 0.04 0.17 -0.04 2.71 2.93 1umsA10 ASP 158 HB3 0.06 -0.00 0.05 -0.04 2.70 2.77 1umsA10 GLY 159 H 0.06 0.11 -0.39 -0.55 8.43 7.65 1umsA10 GLY 159 HA2 0.01 -0.17 0.06 -0.51 4.01 3.40 1umsA10 GLY 159 HA3 0.00 0.10 0.23 -0.51 4.01 3.83 1umsA10 PRO 160 HA -0.23 -0.30 -0.01 -0.51 4.44 3.39 1umsA10 PRO 160 HB2 -0.13 0.02 -0.06 -0.04 2.28 2.06 1umsA10 PRO 160 HB3 -0.20 -0.17 0.01 -0.04 2.02 1.61 1umsA10 PRO 160 HG2 -0.06 0.04 0.08 -0.04 2.03 2.04 1umsA10 PRO 160 HG3 -0.07 0.10 0.04 -0.04 2.03 2.06 1umsA10 PRO 160 HD2 -0.03 0.10 0.14 -0.04 3.68 3.85 1umsA10 PRO 160 HD3 -0.05 0.28 0.11 -0.04 3.65 3.95 1umsA10 GLY 161 H -0.29 -0.17 0.05 -0.55 8.43 7.48 1umsA10 GLY 161 HA2 -0.14 -0.34 0.40 -0.51 4.01 3.42 1umsA10 GLY 161 HA3 -0.08 0.24 0.58 -0.51 4.01 4.25 1umsA10 ASN 162 H -0.03 -0.10 0.08 -0.55 8.53 7.94 1umsA10 ASN 162 HA 0.02 -0.02 0.25 -0.75 4.76 4.26 1umsA10 ASN 162 HB2 0.05 0.25 0.44 -0.04 2.88 3.58 1umsA10 ASN 162 HB3 0.04 -0.11 0.22 -0.04 2.79 2.90 1umsA10 ASN 162 HD21 0.04 -0.07 0.05 -0.04 7.03 7.01 1umsA10 ASN 162 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1umsA10 VAL 163 H 0.06 0.21 0.18 -0.55 8.24 8.14 1umsA10 VAL 163 HA -0.06 0.09 0.83 -0.75 4.13 4.24 1umsA10 VAL 163 HB -0.24 -0.04 0.18 -0.04 2.12 1.98 1umsA10 VAL 163 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 1umsA10 VAL 163 HG23 0.11 0.04 0.08 -0.04 0.95 1.14 1umsA10 LEU 164 H -0.49 0.07 0.19 -0.55 8.37 7.59 1umsA10 LEU 164 HA -0.16 0.17 0.87 -0.75 4.35 4.48 1umsA10 LEU 164 HB2 0.24 -0.19 -0.09 -0.04 1.64 1.55 1umsA10 LEU 164 HB3 0.23 0.19 -0.32 -0.04 1.64 1.70 1umsA10 LEU 164 HG 0.05 0.20 -0.39 -0.04 1.64 1.46 1umsA10 LEU 164 HD13 -0.11 -0.02 0.10 -0.04 0.93 0.85 1umsA10 LEU 164 HD23 0.28 0.02 -0.03 -0.04 0.89 1.11 1umsA10 ALA 165 H -0.35 -0.00 0.20 -0.55 8.40 7.70 1umsA10 ALA 165 HA 0.36 0.34 0.84 -0.75 4.34 5.12 1umsA10 ALA 165 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 1umsA10 HIS 166 H 0.68 0.56 0.26 -0.55 8.41 9.37 1umsA10 HIS 166 HA 0.50 0.20 0.97 -0.75 4.63 5.54 1umsA10 HIS 166 HB2 0.19 -0.36 0.21 -0.04 3.26 3.26 1umsA10 HIS 166 HB3 0.48 0.29 0.14 -0.04 3.20 4.07 1umsA10 HIS 166 HD2 0.25 0.33 0.16 -0.04 6.97 7.67 1umsA10 HIS 166 HE1 -0.44 -0.17 -0.04 -0.04 7.75 7.06 1umsA10 ALA 167 H 0.05 0.39 -0.15 -0.55 8.40 8.15 1umsA10 ALA 167 HA 0.02 0.24 0.72 -0.75 4.34 4.57 1umsA10 ALA 167 HB3 -0.16 -0.01 -0.07 -0.04 1.41 1.13 1umsA10 TYR 168 H 0.06 0.57 0.24 -0.55 8.29 8.62 1umsA10 TYR 168 HA -0.36 0.00 0.55 -0.75 4.56 4.00 1umsA10 TYR 168 HB2 -0.07 0.01 -0.03 -0.04 3.06 2.93 1umsA10 TYR 168 HB3 -0.06 -0.02 -0.35 -0.04 2.98 2.52 1umsA10 TYR 168 HD2 0.00 0.08 -0.17 -0.04 7.15 7.03 1umsA10 TYR 168 HE2 0.16 -0.01 -0.11 -0.04 6.85 6.85 1umsA10 ALA 169 H 0.02 0.02 0.02 -0.55 8.40 7.91 1umsA10 ALA 169 HA 0.04 0.13 -0.05 -0.75 4.34 3.70 1umsA10 ALA 169 HB3 -0.13 0.01 0.12 -0.04 1.41 1.37 1umsA10 PRO 170 HA 0.19 0.04 0.19 -0.51 4.44 4.36 1umsA10 PRO 170 HB2 -0.47 -0.02 0.02 -0.04 2.28 1.77 1umsA10 PRO 170 HB3 -0.09 -0.01 -0.04 -0.04 2.02 1.83 1umsA10 PRO 170 HG2 -0.21 -0.07 0.21 -0.04 2.03 1.93 1umsA10 PRO 170 HG3 -0.15 0.24 0.30 -0.04 2.03 2.38 1umsA10 PRO 170 HD2 -0.11 -0.01 0.15 -0.04 3.68 3.67 1umsA10 PRO 170 HD3 -0.10 0.35 0.36 -0.04 3.65 4.22 1umsA10 GLY 171 H -0.14 0.11 0.07 -0.55 8.43 7.93 1umsA10 GLY 171 HA2 -0.12 0.04 0.49 -0.51 4.01 3.92 1umsA10 GLY 171 HA3 -0.11 -0.03 0.29 -0.51 4.01 3.66 1umsA10 PRO 172 HA -0.02 0.00 0.34 -0.51 4.44 4.25 1umsA10 PRO 172 HB2 0.17 -0.01 -0.04 -0.04 2.28 2.36 1umsA10 PRO 172 HB3 0.05 0.01 0.07 -0.04 2.02 2.12 1umsA10 PRO 172 HG2 0.06 -0.06 -0.04 -0.04 2.03 1.94 1umsA10 PRO 172 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 1umsA10 PRO 172 HD2 -0.05 -0.01 -0.15 -0.04 3.68 3.43 1umsA10 PRO 172 HD3 -0.04 0.11 0.08 -0.04 3.65 3.77 1umsA10 GLY 173 H -0.14 0.04 0.11 -0.55 8.43 7.89 1umsA10 GLY 173 HA2 -0.49 -0.03 0.25 -0.51 4.01 3.23 1umsA10 GLY 173 HA3 -0.40 0.12 0.43 -0.51 4.01 3.64 1umsA10 ILE 174 H -0.19 0.07 0.01 -0.55 8.25 7.59 1umsA10 ILE 174 HA -0.05 0.05 0.65 -0.75 4.18 4.07 1umsA10 ILE 174 HB -0.05 0.07 0.02 -0.04 1.89 1.90 1umsA10 ILE 174 HG12 -0.10 -0.04 0.04 -0.04 1.49 1.35 1umsA10 ILE 174 HG13 -0.15 -0.13 0.11 -0.04 1.21 1.00 1umsA10 ILE 174 HG23 -0.06 -0.02 0.02 -0.04 0.93 0.83 1umsA10 ILE 174 HD13 -0.11 0.04 0.03 -0.04 0.88 0.80 1umsA10 ASN 175 H -0.01 0.11 0.16 -0.55 8.53 8.25 1umsA10 ASN 175 HA 0.05 0.19 0.05 -0.75 4.76 4.30 1umsA10 ASN 175 HB2 0.28 0.08 0.17 -0.04 2.88 3.37 1umsA10 ASN 175 HB3 0.05 -0.04 0.26 -0.04 2.79 3.03 1umsA10 ASN 175 HD21 0.03 0.03 0.13 -0.04 7.03 7.19 1umsA10 ASN 175 HD22 0.05 -0.10 0.03 -0.04 7.74 7.68 1umsA10 GLY 176 H 0.10 0.53 0.05 -0.55 8.43 8.56 1umsA10 GLY 176 HA2 0.14 0.02 0.30 -0.51 4.01 3.95 1umsA10 GLY 176 HA3 0.19 0.09 0.76 -0.51 4.01 4.54 1umsA10 ASP 177 H 0.07 0.23 0.04 -0.55 8.40 8.20 1umsA10 ASP 177 HA -0.07 0.41 0.91 -0.75 4.63 5.12 1umsA10 ASP 177 HB2 -0.12 -0.02 0.07 -0.04 2.71 2.60 1umsA10 ASP 177 HB3 0.02 -0.10 0.11 -0.04 2.70 2.69 1umsA10 ALA 178 H -0.19 0.47 0.28 -0.55 8.40 8.42 1umsA10 ALA 178 HA 0.04 0.23 0.57 -0.75 4.34 4.43 1umsA10 ALA 178 HB3 0.06 -0.02 -0.14 -0.04 1.41 1.27 1umsA10 HIS 179 H 0.32 0.42 0.01 -0.55 8.41 8.62 1umsA10 HIS 179 HA -0.06 0.19 0.57 -0.75 4.63 4.58 1umsA10 HIS 179 HB2 0.42 0.02 -0.11 -0.04 3.26 3.55 1umsA10 HIS 179 HB3 0.14 -0.09 -0.24 -0.04 3.20 2.97 1umsA10 HIS 179 HD2 -0.15 0.17 0.17 -0.04 6.97 7.12 1umsA10 HIS 179 HE1 0.11 0.06 -0.10 -0.04 7.75 7.78 1umsA10 PHE 180 H 0.22 0.37 0.26 -0.55 8.34 8.64 1umsA10 PHE 180 HA 0.12 0.12 0.71 -0.75 4.62 4.81 1umsA10 PHE 180 HB2 -0.18 -0.04 0.18 -0.04 3.15 3.07 1umsA10 PHE 180 HB3 -0.43 -0.08 -0.00 -0.04 3.06 2.50 1umsA10 PHE 180 HD2 -0.13 -0.00 -0.30 -0.04 7.28 6.81 1umsA10 PHE 180 HE2 -0.09 0.02 -0.10 -0.04 7.38 7.17 1umsA10 PHE 180 HZ -0.06 0.06 -0.08 -0.04 7.32 7.20 1umsA10 ASP 181 H 0.45 0.29 0.11 -0.55 8.40 8.71 1umsA10 ASP 181 HA 0.31 0.04 0.15 -0.75 4.63 4.38 1umsA10 ASP 181 HB2 0.25 -0.09 0.03 -0.04 2.71 2.86 1umsA10 ASP 181 HB3 0.15 -0.07 -0.11 -0.04 2.70 2.63 1umsA10 ASP 182 H 0.36 0.12 -0.16 -0.55 8.40 8.17 1umsA10 ASP 182 HA 0.59 0.05 0.45 -0.75 4.63 4.97 1umsA10 ASP 182 HB2 0.38 0.04 -0.26 -0.04 2.71 2.83 1umsA10 ASP 182 HB3 0.23 -0.29 0.04 -0.04 2.70 2.63 1umsA10 ASP 183 H 0.21 -0.20 -0.61 -0.55 8.40 7.24 1umsA10 ASP 183 HA 0.08 0.14 0.23 -0.75 4.63 4.33 1umsA10 ASP 183 HB2 0.09 -0.30 -0.17 -0.04 2.71 2.29 1umsA10 ASP 183 HB3 0.06 0.01 -0.21 -0.04 2.70 2.51 1umsA10 GLU 184 H -0.10 0.31 -0.36 -0.55 8.60 7.90 1umsA10 GLU 184 HA -0.32 0.08 0.32 -0.75 4.29 3.60 1umsA10 GLU 184 HB2 -1.37 0.23 -0.00 -0.04 2.09 0.90 1umsA10 GLU 184 HB3 -2.01 -0.18 -0.11 -0.04 1.99 -0.36 1umsA10 GLU 184 HG2 -1.50 -0.06 -0.11 -0.04 2.34 0.62 1umsA10 GLU 184 HG3 -0.71 -0.18 -0.02 -0.04 2.34 1.38 1umsA10 GLN 185 H -0.61 -0.02 -0.26 -0.55 8.47 7.03 1umsA10 GLN 185 HA -0.10 0.17 0.53 -0.75 4.36 4.21 1umsA10 GLN 185 HB2 -0.09 0.15 -0.03 -0.04 2.15 2.13 1umsA10 GLN 185 HB3 -0.14 -0.08 0.10 -0.04 2.02 1.85 1umsA10 GLN 185 HG2 -0.04 0.01 0.03 -0.04 2.40 2.36 1umsA10 GLN 185 HG3 -0.06 0.02 0.03 -0.04 2.39 2.34 1umsA10 GLN 185 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.96 1umsA10 GLN 185 HE22 0.02 0.05 0.04 -0.04 7.69 7.76 1umsA10 TRP 186 H -0.37 0.17 -0.19 -0.55 7.97 7.03 1umsA10 TRP 186 HA -0.06 -0.16 0.19 -0.75 4.62 3.83 1umsA10 TRP 186 HB2 -0.00 -0.11 0.10 -0.04 3.23 3.18 1umsA10 TRP 186 HB3 -0.04 -0.04 0.07 -0.04 3.23 3.18 1umsA10 TRP 186 HD1 0.05 0.09 -0.08 -0.04 7.22 7.24 1umsA10 TRP 186 HE1 0.13 0.28 -0.39 -0.04 10.20 10.18 1umsA10 TRP 186 HE3 -0.16 -0.11 -0.08 -0.04 7.59 7.20 1umsA10 TRP 186 HZ2 0.05 -0.04 -0.17 -0.04 7.44 7.24 1umsA10 TRP 186 HZ3 -0.24 -0.10 -0.34 -0.04 7.13 6.41 1umsA10 TRP 186 HH2 -0.09 0.11 -0.15 -0.04 7.19 7.03 1umsA10 THR 187 H 0.07 -0.11 -0.19 -0.55 8.28 7.50 1umsA10 THR 187 HA -0.02 0.28 0.78 -0.75 4.39 4.68 1umsA10 THR 187 HB -0.10 0.34 -0.08 -0.04 4.32 4.43 1umsA10 THR 187 HG23 -0.33 -0.08 -0.30 -0.04 1.22 0.48 1umsA10 LYS 188 H -0.02 0.13 -0.06 -0.55 8.42 7.92 1umsA10 LYS 188 HA 0.09 0.02 0.40 -0.75 4.32 4.08 1umsA10 LYS 188 HB2 0.14 0.00 0.19 -0.04 1.87 2.17 1umsA10 LYS 188 HB3 0.08 0.05 0.51 -0.04 1.79 2.39 1umsA10 LYS 188 HG2 0.04 -0.06 -0.44 -0.04 1.46 0.95 1umsA10 LYS 188 HG3 0.04 0.05 0.08 -0.04 1.46 1.59 1umsA10 LYS 188 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1umsA10 LYS 188 HD3 0.07 0.01 0.04 -0.04 1.68 1.76 1umsA10 LYS 188 HE2 0.05 0.02 0.02 -0.04 2.99 3.03 1umsA10 LYS 188 HE3 0.10 -0.06 0.10 -0.04 2.99 3.09 1umsA10 ASP 189 H 0.15 0.25 0.09 -0.55 8.40 8.33 1umsA10 ASP 189 HA 0.02 0.26 0.76 -0.75 4.63 4.92 1umsA10 ASP 189 HB2 0.01 -0.09 -0.12 -0.04 2.71 2.46 1umsA10 ASP 189 HB3 -0.01 0.15 0.15 -0.04 2.70 2.96 1umsA10 THR 190 H 0.17 0.03 -0.15 -0.55 8.28 7.78 1umsA10 THR 190 HA -0.25 0.06 0.28 -0.75 4.39 3.74 1umsA10 THR 190 HB -0.20 0.23 -0.11 -0.04 4.32 4.20 1umsA10 THR 190 HG23 -0.84 -0.02 0.09 -0.04 1.22 0.41 1umsA10 THR 191 H 0.18 -0.02 -0.54 -0.55 8.28 7.36 1umsA10 THR 191 HA 0.11 -0.20 0.25 -0.75 4.39 3.79 1umsA10 THR 191 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 1umsA10 THR 191 HG23 0.00 -0.08 -0.15 -0.04 1.22 0.95 1umsA10 GLY 192 H 0.08 0.21 0.02 -0.55 8.43 8.19 1umsA10 GLY 192 HA2 -0.08 0.06 0.33 -0.51 4.01 3.81 1umsA10 GLY 192 HA3 -0.05 0.15 0.37 -0.51 4.01 3.96 1umsA10 THR 193 H -0.31 0.11 0.07 -0.55 8.28 7.60 1umsA10 THR 193 HA -0.18 0.15 0.30 -0.75 4.39 3.90 1umsA10 THR 193 HB 0.01 -0.03 0.13 -0.04 4.32 4.38 1umsA10 THR 193 HG23 -0.23 -0.01 -0.03 -0.04 1.22 0.91 1umsA10 ASN 194 H 0.00 0.21 0.08 -0.55 8.53 8.28 1umsA10 ASN 194 HA 0.12 0.13 0.47 -0.75 4.76 4.72 1umsA10 ASN 194 HB2 -0.80 0.22 0.12 -0.04 2.88 2.38 1umsA10 ASN 194 HB3 -0.44 -0.20 0.17 -0.04 2.79 2.29 1umsA10 ASN 194 HD21 0.09 -0.23 0.28 -0.04 7.03 7.13 1umsA10 ASN 194 HD22 0.08 0.11 0.12 -0.04 7.74 8.01 1umsA10 LEU 195 H 0.15 0.29 0.18 -0.55 8.37 8.45 1umsA10 LEU 195 HA -1.26 0.04 0.32 -0.75 4.35 2.70 1umsA10 LEU 195 HB2 -0.46 -0.02 0.18 -0.04 1.64 1.29 1umsA10 LEU 195 HB3 -0.21 0.09 0.20 -0.04 1.64 1.68 1umsA10 LEU 195 HG -0.42 0.01 0.10 -0.04 1.64 1.29 1umsA10 LEU 195 HD13 -0.15 0.03 0.08 -0.04 0.93 0.85 1umsA10 LEU 195 HD23 -1.52 0.00 -0.01 -0.04 0.89 -0.68 1umsA10 PHE 196 H 0.04 0.03 -0.52 -0.55 8.34 7.34 1umsA10 PHE 196 HA -0.12 0.14 0.19 -0.75 4.62 4.06 1umsA10 PHE 196 HB2 -0.05 0.06 0.16 -0.04 3.15 3.28 1umsA10 PHE 196 HB3 0.01 -0.07 0.11 -0.04 3.06 3.07 1umsA10 PHE 196 HD2 -0.03 0.03 0.08 -0.04 7.28 7.33 1umsA10 PHE 196 HE2 -0.21 -0.08 0.03 -0.04 7.38 7.08 1umsA10 PHE 196 HZ -0.34 0.03 -0.13 -0.04 7.32 6.84 1umsA10 LEU 197 H -0.13 0.21 0.03 -0.55 8.37 7.94 1umsA10 LEU 197 HA -0.32 0.07 0.54 -0.75 4.35 3.89 1umsA10 LEU 197 HB2 0.09 -0.03 0.12 -0.04 1.64 1.78 1umsA10 LEU 197 HB3 -0.11 0.08 -0.04 -0.04 1.64 1.53 1umsA10 LEU 197 HG -0.68 0.01 -0.03 -0.04 1.64 0.89 1umsA10 LEU 197 HD13 -0.46 -0.03 0.04 -0.04 0.93 0.45 1umsA10 LEU 197 HD23 -0.59 0.01 -0.15 -0.04 0.89 0.12 1umsA10 VAL 198 H -0.31 0.19 -0.12 -0.55 8.24 7.46 1umsA10 VAL 198 HA -0.27 0.03 0.45 -0.75 4.13 3.58 1umsA10 VAL 198 HB -2.46 0.09 -0.18 -0.04 2.12 -0.47 1umsA10 VAL 198 HG13 -0.26 -0.03 -0.05 -0.04 0.97 0.58 1umsA10 VAL 198 HG23 -1.10 0.03 0.01 -0.04 0.95 -0.16 1umsA10 ALA 199 H -0.44 0.12 -0.81 -0.55 8.40 6.72 1umsA10 ALA 199 HA 0.07 -0.01 0.48 -0.75 4.34 4.13 1umsA10 ALA 199 HB3 0.07 -0.00 0.19 -0.04 1.41 1.63 1umsA10 ALA 200 H 0.15 0.38 0.13 -0.55 8.40 8.51 1umsA10 ALA 200 HA 0.52 -0.04 0.34 -0.75 4.34 4.41 1umsA10 ALA 200 HB3 0.41 0.01 0.12 -0.04 1.41 1.91 1umsA10 HIS 201 H 0.14 0.47 -0.20 -0.55 8.41 8.27 1umsA10 HIS 201 HA -0.09 0.07 0.46 -0.75 4.63 4.32 1umsA10 HIS 201 HB2 -0.08 -0.01 0.08 -0.04 3.26 3.21 1umsA10 HIS 201 HB3 -0.14 0.03 0.16 -0.04 3.20 3.21 1umsA10 HIS 201 HD2 -0.81 0.00 0.04 -0.04 6.97 6.16 1umsA10 HIS 201 HE1 0.09 0.00 0.05 -0.04 7.75 7.85 1umsA10 GLU 202 H 0.05 0.56 -0.04 -0.55 8.60 8.62 1umsA10 GLU 202 HA 0.03 0.03 0.40 -0.75 4.29 4.00 1umsA10 GLU 202 HB2 0.31 -0.09 0.03 -0.04 2.09 2.30 1umsA10 GLU 202 HB3 0.31 0.03 0.15 -0.04 1.99 2.43 1umsA10 GLU 202 HG2 0.08 -0.01 -0.57 -0.04 2.34 1.80 1umsA10 GLU 202 HG3 0.07 0.07 -0.41 -0.04 2.34 2.03 1umsA10 ILE 203 H 0.14 0.67 0.03 -0.55 8.25 8.54 1umsA10 ILE 203 HA -0.10 0.03 0.27 -0.75 4.18 3.63 1umsA10 ILE 203 HB 0.26 0.03 -0.06 -0.04 1.89 2.09 1umsA10 ILE 203 HG12 0.23 -0.01 -0.59 -0.04 1.49 1.07 1umsA10 ILE 203 HG13 -0.06 -0.08 -0.14 -0.04 1.21 0.89 1umsA10 ILE 203 HG23 -1.14 -0.01 -0.07 -0.04 0.93 -0.33 1umsA10 ILE 203 HD13 -0.08 -0.00 -0.05 -0.04 0.88 0.70 1umsA10 GLY 204 H 0.34 0.56 -0.43 -0.55 8.43 8.35 1umsA10 GLY 204 HA2 0.65 -0.07 0.53 -0.51 4.01 4.60 1umsA10 GLY 204 HA3 0.48 0.05 0.26 -0.51 4.01 4.28 1umsA10 HIS 205 H 0.28 0.28 -0.17 -0.55 8.41 8.27 1umsA10 HIS 205 HA 0.24 -0.02 0.37 -0.75 4.63 4.47 1umsA10 HIS 205 HB2 0.06 0.06 0.19 -0.04 3.26 3.53 1umsA10 HIS 205 HB3 0.09 -0.05 -0.29 -0.04 3.20 2.91 1umsA10 HIS 205 HD2 -0.08 -0.05 0.00 -0.04 6.97 6.80 1umsA10 HIS 205 HE1 0.51 -0.01 -0.06 -0.04 7.75 8.14 1umsA10 SER 206 H 0.20 0.59 -0.27 -0.55 8.46 8.43 1umsA10 SER 206 HA 0.13 -0.07 0.13 -0.75 4.49 3.93 1umsA10 SER 206 HB2 0.15 0.05 0.00 -0.04 3.95 4.11 1umsA10 SER 206 HB3 0.15 0.03 0.07 -0.04 3.93 4.14 1umsA10 LEU 207 H 0.21 0.24 -0.02 -0.55 8.37 8.25 1umsA10 LEU 207 HA 0.18 0.06 0.39 -0.75 4.35 4.23 1umsA10 LEU 207 HB2 0.25 -0.08 0.07 -0.04 1.64 1.84 1umsA10 LEU 207 HB3 0.32 -0.04 0.11 -0.04 1.64 2.00 1umsA10 LEU 207 HG 0.23 0.06 0.12 -0.04 1.64 2.01 1umsA10 LEU 207 HD13 0.05 -0.02 0.08 -0.04 0.93 1.00 1umsA10 LEU 207 HD23 0.22 -0.02 0.01 -0.04 0.89 1.07 1umsA10 GLY 208 H 0.14 -0.01 -0.04 -0.55 8.43 7.98 1umsA10 GLY 208 HA2 -0.15 0.24 0.18 -0.51 4.01 3.78 1umsA10 GLY 208 HA3 -0.14 0.03 0.65 -0.51 4.01 4.04 1umsA10 LEU 209 H 0.14 0.00 0.06 -0.55 8.37 8.02 1umsA10 LEU 209 HA -0.17 0.23 0.85 -0.75 4.35 4.50 1umsA10 LEU 209 HB2 0.03 -0.25 0.17 -0.04 1.64 1.55 1umsA10 LEU 209 HB3 0.08 0.08 0.07 -0.04 1.64 1.83 1umsA10 LEU 209 HG -0.08 -0.10 0.07 -0.04 1.64 1.50 1umsA10 LEU 209 HD13 -0.36 -0.08 -0.14 -0.04 0.93 0.31 1umsA10 LEU 209 HD23 0.25 0.06 0.11 -0.04 0.89 1.27 1umsA10 PHE 210 H -0.49 0.66 -0.06 -0.55 8.34 7.90 1umsA10 PHE 210 HA -0.16 -0.00 0.51 -0.75 4.62 4.21 1umsA10 PHE 210 HB2 -0.29 0.10 -0.06 -0.04 3.15 2.86 1umsA10 PHE 210 HB3 -0.38 0.12 0.24 -0.04 3.06 3.01 1umsA10 PHE 210 HD2 -0.01 0.04 0.02 -0.04 7.28 7.29 1umsA10 PHE 210 HE2 -0.18 -0.04 -0.03 -0.04 7.38 7.09 1umsA10 PHE 210 HZ 0.19 -0.04 -0.02 -0.04 7.32 7.40 1umsA10 HIS 211 H -0.40 0.12 -0.03 -0.55 8.41 7.56 1umsA10 HIS 211 HA -0.08 -0.10 0.37 -0.75 4.63 4.07 1umsA10 HIS 211 HB2 -0.10 0.22 -0.05 -0.04 3.26 3.29 1umsA10 HIS 211 HB3 -0.07 0.00 0.01 -0.04 3.20 3.10 1umsA10 HIS 211 HD2 -0.09 0.02 0.04 -0.04 6.97 6.89 1umsA10 HIS 211 HE1 -0.50 0.03 -0.05 -0.04 7.75 7.19 1umsA10 SER 212 H 0.05 0.28 0.16 -0.55 8.46 8.41 1umsA10 SER 212 HA 0.06 0.23 0.50 -0.75 4.49 4.54 1umsA10 SER 212 HB2 -0.03 -0.20 -0.14 -0.04 3.95 3.54 1umsA10 SER 212 HB3 -0.01 -0.25 0.06 -0.04 3.93 3.69 1umsA10 ALA 213 H -0.00 0.09 0.05 -0.55 8.40 7.99 1umsA10 ALA 213 HA -0.02 0.20 0.29 -0.75 4.34 4.05 1umsA10 ALA 213 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 1umsA10 ASN 214 H -0.03 -0.19 -0.01 -0.55 8.53 7.76 1umsA10 ASN 214 HA -0.02 0.25 0.69 -0.75 4.76 4.92 1umsA10 ASN 214 HB2 -0.03 0.06 0.07 -0.04 2.88 2.94 1umsA10 ASN 214 HB3 -0.04 -0.45 0.19 -0.04 2.79 2.45 1umsA10 ASN 214 HD21 -0.03 -0.06 -0.23 -0.04 7.03 6.66 1umsA10 ASN 214 HD22 -0.03 0.12 -0.08 -0.04 7.74 7.72 1umsA10 THR 215 H -0.05 -0.32 0.04 -0.55 8.28 7.41 1umsA10 THR 215 HA -0.03 0.29 0.65 -0.75 4.39 4.55 1umsA10 THR 215 HB -0.03 0.06 0.19 -0.04 4.32 4.50 1umsA10 THR 215 HG23 -0.03 0.04 0.00 -0.04 1.22 1.18 1umsA10 GLU 216 H -0.03 0.20 0.08 -0.55 8.60 8.30 1umsA10 GLU 216 HA 0.01 0.15 0.48 -0.75 4.29 4.18 1umsA10 GLU 216 HB2 0.20 0.01 0.05 -0.04 2.09 2.30 1umsA10 GLU 216 HB3 0.04 0.05 0.12 -0.04 1.99 2.16 1umsA10 GLU 216 HG2 -0.07 0.01 0.01 -0.04 2.34 2.25 1umsA10 GLU 216 HG3 -0.14 -0.03 -0.23 -0.04 2.34 1.90 1umsA10 ALA 217 H -0.16 0.06 -0.19 -0.55 8.40 7.56 1umsA10 ALA 217 HA -0.19 -0.22 0.30 -0.75 4.34 3.48 1umsA10 ALA 217 HB3 -0.10 0.07 -0.11 -0.04 1.41 1.23 1umsA10 LEU 218 H -0.38 0.16 0.13 -0.55 8.37 7.73 1umsA10 LEU 218 HA -1.38 0.17 0.59 -0.75 4.35 2.97 1umsA10 LEU 218 HB2 -0.54 -0.17 0.15 -0.04 1.64 1.04 1umsA10 LEU 218 HB3 -0.32 0.20 -0.04 -0.04 1.64 1.44 1umsA10 LEU 218 HG -0.33 0.00 0.05 -0.04 1.64 1.32 1umsA10 LEU 218 HD13 -1.08 -0.03 0.02 -0.04 0.93 -0.20 1umsA10 LEU 218 HD23 -0.04 0.05 0.01 -0.04 0.89 0.86 1umsA10 MET 219 H -0.37 -0.23 -0.69 -0.55 8.47 6.63 1umsA10 MET 219 HA -0.17 0.23 0.70 -0.75 4.52 4.53 1umsA10 MET 219 HB2 -0.07 -0.15 0.11 -0.04 2.15 2.00 1umsA10 MET 219 HB3 0.01 0.13 0.16 -0.04 2.03 2.29 1umsA10 MET 219 HG2 -0.21 -0.14 -0.17 -0.04 2.63 2.07 1umsA10 MET 219 HG3 -0.49 0.00 0.06 -0.04 2.56 2.09 1umsA10 MET 219 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1umsA10 TYR 220 H -0.44 0.15 -0.61 -0.55 8.29 6.83 1umsA10 TYR 220 HA -0.08 0.32 0.36 -0.75 4.56 4.41 1umsA10 TYR 220 HB2 -0.09 -0.08 -0.07 -0.04 3.06 2.78 1umsA10 TYR 220 HB3 -0.10 -0.07 -0.17 -0.04 2.98 2.60 1umsA10 TYR 220 HD2 -0.12 -0.05 -0.30 -0.04 7.15 6.65 1umsA10 TYR 220 HE2 -0.08 -0.01 -0.12 -0.04 6.85 6.60 1umsA10 PRO 221 HA -0.01 0.08 0.31 -0.51 4.44 4.31 1umsA10 PRO 221 HB2 -0.09 -0.09 0.09 -0.04 2.28 2.15 1umsA10 PRO 221 HB3 -0.06 0.02 0.06 -0.04 2.02 2.00 1umsA10 PRO 221 HG2 -0.06 0.03 0.11 -0.04 2.03 2.07 1umsA10 PRO 221 HG3 -0.03 0.07 0.13 -0.04 2.03 2.17 1umsA10 PRO 221 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 1umsA10 PRO 221 HD3 0.02 0.24 0.26 -0.04 3.65 4.13 1umsA10 LEU 222 H -0.17 0.17 -0.19 -0.55 8.37 7.64 1umsA10 LEU 222 HA -0.09 0.23 0.61 -0.75 4.35 4.34 1umsA10 LEU 222 HB2 -0.06 0.20 -0.49 -0.04 1.64 1.25 1umsA10 LEU 222 HB3 -0.09 -0.07 -0.13 -0.04 1.64 1.31 1umsA10 LEU 222 HG -0.02 0.15 -0.01 -0.04 1.64 1.72 1umsA10 LEU 222 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 1umsA10 LEU 222 HD23 -0.00 0.07 0.02 -0.04 0.89 0.94 1umsA10 TYR 223 H -0.12 0.25 0.05 -0.55 8.29 7.93 1umsA10 TYR 223 HA -0.25 0.10 0.51 -0.75 4.56 4.17 1umsA10 TYR 223 HB2 -0.11 0.00 0.07 -0.04 3.06 2.98 1umsA10 TYR 223 HB3 -0.07 0.08 0.04 -0.04 2.98 2.98 1umsA10 TYR 223 HD2 -0.10 -0.07 0.04 -0.04 7.15 6.99 1umsA10 TYR 223 HE2 -0.04 -0.13 0.09 -0.04 6.85 6.73 1umsA10 HIS 224 H -0.27 0.07 -0.96 -0.55 8.41 6.70 1umsA10 HIS 224 HA -0.38 0.17 0.64 -0.75 4.63 4.30 1umsA10 HIS 224 HB2 -0.19 0.08 -0.01 -0.04 3.26 3.10 1umsA10 HIS 224 HB3 -0.18 -0.04 0.05 -0.04 3.20 2.98 1umsA10 HIS 224 HD2 -0.08 0.02 0.04 -0.04 6.97 6.91 1umsA10 HIS 224 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.63 1umsA10 SER 225 H -0.49 0.29 -0.98 -0.55 8.46 6.73 1umsA10 SER 225 HA -0.38 0.09 0.25 -0.75 4.49 3.70 1umsA10 SER 225 HB2 -0.25 -0.05 0.03 -0.04 3.95 3.64 1umsA10 SER 225 HB3 -0.48 -0.00 0.02 -0.04 3.93 3.43 1umsA10 LEU 226 H -0.14 0.33 0.41 -0.55 8.37 8.42 1umsA10 LEU 226 HA -0.03 0.11 0.35 -0.75 4.35 4.03 1umsA10 LEU 226 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 1umsA10 LEU 226 HB3 -0.04 0.08 0.10 -0.04 1.64 1.74 1umsA10 LEU 226 HG -0.13 0.12 0.17 -0.04 1.64 1.76 1umsA10 LEU 226 HD13 -0.07 -0.04 -0.03 -0.04 0.93 0.75 1umsA10 LEU 226 HD23 0.01 0.02 0.07 -0.04 0.89 0.94 1umsA10 THR 227 H 0.04 -0.03 -0.18 -0.55 8.28 7.56 1umsA10 THR 227 HA 0.06 0.14 0.52 -0.75 4.39 4.35 1umsA10 THR 227 HB 0.08 -0.02 0.05 -0.04 4.32 4.39 1umsA10 THR 227 HG23 0.24 -0.00 -0.12 -0.04 1.22 1.30 1umsA10 ASP 228 H 0.10 -0.08 -0.23 -0.55 8.40 7.64 1umsA10 ASP 228 HA 0.24 -0.04 0.29 -0.75 4.63 4.37 1umsA10 ASP 228 HB2 0.07 0.15 0.10 -0.04 2.71 2.99 1umsA10 ASP 228 HB3 0.11 -0.12 0.12 -0.04 2.70 2.77 1umsA10 LEU 229 H 0.10 0.17 0.06 -0.55 8.37 8.15 1umsA10 LEU 229 HA -0.10 0.05 0.53 -0.75 4.35 4.08 1umsA10 LEU 229 HB2 -0.91 -0.08 0.06 -0.04 1.64 0.67 1umsA10 LEU 229 HB3 -0.43 0.08 0.14 -0.04 1.64 1.39 1umsA10 LEU 229 HG -0.64 -0.05 -0.25 -0.04 1.64 0.66 1umsA10 LEU 229 HD13 -0.24 -0.06 0.06 -0.04 0.93 0.64 1umsA10 LEU 229 HD23 -1.42 0.00 -0.13 -0.04 0.89 -0.70 1umsA10 THR 230 H 0.04 0.33 -0.73 -0.55 8.28 7.37 1umsA10 THR 230 HA -0.02 0.18 0.77 -0.75 4.39 4.57 1umsA10 THR 230 HB 0.01 -0.07 -0.01 -0.04 4.32 4.21 1umsA10 THR 230 HG23 0.03 0.06 -0.07 -0.04 1.22 1.20 1umsA10 ARG 231 H 0.07 0.08 -0.16 -0.55 8.46 7.89 1umsA10 ARG 231 HA 0.06 0.09 0.22 -0.75 4.34 3.96 1umsA10 ARG 231 HB2 0.05 -0.02 0.15 -0.04 1.90 2.04 1umsA10 ARG 231 HB3 0.04 0.21 0.11 -0.04 1.80 2.11 1umsA10 ARG 231 HG2 0.05 0.02 -0.12 -0.04 1.67 1.58 1umsA10 ARG 231 HG3 0.05 -0.06 0.11 -0.04 1.67 1.73 1umsA10 ARG 231 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 1umsA10 ARG 231 HD3 0.03 0.04 -0.10 -0.04 3.22 3.15 1umsA10 PHE 232 H 0.17 0.12 -0.06 -0.55 8.34 8.02 1umsA10 PHE 232 HA 0.06 0.11 0.26 -0.75 4.62 4.29 1umsA10 PHE 232 HB2 0.15 0.05 -0.21 -0.04 3.15 3.10 1umsA10 PHE 232 HB3 0.04 -0.01 0.10 -0.04 3.06 3.15 1umsA10 PHE 232 HD2 0.11 -0.02 -0.08 -0.04 7.28 7.25 1umsA10 PHE 232 HE2 -0.07 0.02 0.00 -0.04 7.38 7.29 1umsA10 PHE 232 HZ 0.17 -0.05 0.04 -0.04 7.32 7.44 1umsA10 ARG 233 H 0.09 0.62 0.30 -0.55 8.46 8.91 1umsA10 ARG 233 HA -0.05 0.04 0.49 -0.75 4.34 4.06 1umsA10 ARG 233 HB2 -0.00 -0.03 0.22 -0.04 1.90 2.04 1umsA10 ARG 233 HB3 -0.04 -0.00 0.04 -0.04 1.80 1.76 1umsA10 ARG 233 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 1umsA10 ARG 233 HG3 0.04 0.09 -0.03 -0.04 1.67 1.72 1umsA10 ARG 233 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 1umsA10 ARG 233 HD3 0.02 0.03 0.00 -0.04 3.22 3.22 1umsA10 LEU 234 H -0.33 0.19 0.13 -0.55 8.37 7.82 1umsA10 LEU 234 HA -0.70 0.02 0.15 -0.75 4.35 3.07 1umsA10 LEU 234 HB2 -0.49 0.09 0.05 -0.04 1.64 1.25 1umsA10 LEU 234 HB3 -0.69 -0.27 0.15 -0.04 1.64 0.80 1umsA10 LEU 234 HG -1.74 0.03 -0.00 -0.04 1.64 -0.12 1umsA10 LEU 234 HD13 -0.39 0.03 0.02 -0.04 0.93 0.55 1umsA10 LEU 234 HD23 -1.76 -0.01 0.02 -0.04 0.89 -0.90 1umsA10 SER 235 H -0.44 0.10 0.06 -0.55 8.46 7.63 1umsA10 SER 235 HA -0.20 -0.08 0.43 -0.75 4.49 3.88 1umsA10 SER 235 HB2 -0.21 -0.16 0.23 -0.04 3.95 3.77 1umsA10 SER 235 HB3 -0.16 0.00 0.07 -0.04 3.93 3.81 1umsA10 GLN 236 H -0.08 -0.01 0.21 -0.55 8.47 8.03 1umsA10 GLN 236 HA -0.07 0.29 0.56 -0.75 4.36 4.38 1umsA10 GLN 236 HB2 -0.05 0.09 0.08 -0.04 2.15 2.23 1umsA10 GLN 236 HB3 -0.04 -0.10 0.09 -0.04 2.02 1.93 1umsA10 GLN 236 HG2 -0.03 0.03 0.04 -0.04 2.40 2.39 1umsA10 GLN 236 HG3 -0.03 0.07 0.08 -0.04 2.39 2.47 1umsA10 GLN 236 HE21 -0.03 -0.07 -0.04 -0.04 6.97 6.79 1umsA10 GLN 236 HE22 -0.02 0.07 -0.03 -0.04 7.69 7.67 1umsA10 ASP 237 H -0.05 -0.26 -0.16 -0.55 8.40 7.39 1umsA10 ASP 237 HA -0.02 0.35 0.78 -0.75 4.63 4.98 1umsA10 ASP 237 HB2 -0.02 0.06 -0.03 -0.04 2.71 2.68 1umsA10 ASP 237 HB3 -0.00 -0.21 0.09 -0.04 2.70 2.54 1umsA10 ASP 238 H -0.01 -0.33 -0.01 -0.55 8.40 7.50 1umsA10 ASP 238 HA 0.29 0.37 0.56 -0.75 4.63 5.10 1umsA10 ASP 238 HB2 -0.02 -0.22 0.00 -0.04 2.71 2.43 1umsA10 ASP 238 HB3 -0.10 -0.01 0.01 -0.04 2.70 2.56 1umsA10 ILE 239 H -0.07 -0.13 -0.60 -0.55 8.25 6.90 1umsA10 ILE 239 HA -0.09 0.03 0.31 -0.75 4.18 3.67 1umsA10 ILE 239 HB -0.08 -0.12 0.07 -0.04 1.89 1.71 1umsA10 ILE 239 HG12 -0.12 -0.00 -0.02 -0.04 1.49 1.31 1umsA10 ILE 239 HG13 -0.22 -0.14 -0.04 -0.04 1.21 0.77 1umsA10 ILE 239 HG23 -0.05 0.04 -0.25 -0.04 0.93 0.63 1umsA10 ILE 239 HD13 -0.11 -0.03 -0.14 -0.04 0.88 0.55 1umsA10 ASN 240 H -0.02 0.01 -0.75 -0.55 8.53 7.23 1umsA10 ASN 240 HA -0.07 0.07 0.31 -0.75 4.76 4.32 1umsA10 ASN 240 HB2 -0.04 -0.02 0.16 -0.04 2.88 2.94 1umsA10 ASN 240 HB3 -0.03 0.20 0.01 -0.04 2.79 2.93 1umsA10 ASN 240 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.96 1umsA10 ASN 240 HD22 -0.06 0.01 0.03 -0.04 7.74 7.68 1umsA10 GLY 241 H 0.09 0.28 -0.89 -0.55 8.43 7.36 1umsA10 GLY 241 HA2 0.20 0.15 0.55 -0.51 4.01 4.40 1umsA10 GLY 241 HA3 0.29 0.10 0.17 -0.51 4.01 4.05 1umsA10 ILE 242 H 0.04 0.28 0.08 -0.55 8.25 8.10 1umsA10 ILE 242 HA 0.16 -0.04 0.55 -0.75 4.18 4.10 1umsA10 ILE 242 HB -0.03 0.05 0.22 -0.04 1.89 2.08 1umsA10 ILE 242 HG12 -0.14 -0.04 0.03 -0.04 1.49 1.31 1umsA10 ILE 242 HG13 0.43 0.01 0.10 -0.04 1.21 1.71 1umsA10 ILE 242 HG23 0.06 0.01 -0.22 -0.04 0.93 0.75 1umsA10 ILE 242 HD13 0.16 0.02 -0.07 -0.04 0.88 0.95 1umsA10 GLN 243 H -0.19 0.28 -0.72 -0.55 8.47 7.29 1umsA10 GLN 243 HA -2.25 0.14 0.48 -0.75 4.36 1.99 1umsA10 GLN 243 HB2 -0.27 0.17 -0.08 -0.04 2.15 1.92 1umsA10 GLN 243 HB3 -0.53 0.02 0.09 -0.04 2.02 1.55 1umsA10 GLN 243 HG2 -0.44 0.04 -0.08 -0.04 2.40 1.89 1umsA10 GLN 243 HG3 -0.25 0.07 -0.19 -0.04 2.39 1.97 1umsA10 GLN 243 HE21 -0.01 -0.03 -0.15 -0.04 6.97 6.75 1umsA10 GLN 243 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.56 1umsA10 SER 244 H -0.07 -0.06 -0.89 -0.55 8.46 6.89 1umsA10 SER 244 HA 0.09 0.20 0.73 -0.75 4.49 4.76 1umsA10 SER 244 HB2 0.22 -0.05 0.16 -0.04 3.95 4.24 1umsA10 SER 244 HB3 0.23 -0.13 0.18 -0.04 3.93 4.17 1umsA10 LEU 245 H 0.11 0.22 0.12 -0.55 8.37 8.26 1umsA10 LEU 245 HA 0.14 0.04 0.44 -0.75 4.35 4.22 1umsA10 LEU 245 HB2 0.17 0.01 0.32 -0.04 1.64 2.11 1umsA10 LEU 245 HB3 0.20 0.06 0.14 -0.04 1.64 2.00 1umsA10 LEU 245 HG 0.28 0.03 0.06 -0.04 1.64 1.97 1umsA10 LEU 245 HD13 0.21 -0.00 0.06 -0.04 0.93 1.16 1umsA10 LEU 245 HD23 0.32 0.02 -0.03 -0.04 0.89 1.16 1umsA10 TYR 246 H 0.17 0.30 -0.06 -0.55 8.29 8.15 1umsA10 TYR 246 HA 0.05 -0.00 0.26 -0.75 4.56 4.11 1umsA10 TYR 246 HB2 0.10 0.03 0.29 -0.04 3.06 3.44 1umsA10 TYR 246 HB3 0.09 -0.21 -0.11 -0.04 2.98 2.71 1umsA10 TYR 246 HD2 0.07 0.14 -0.18 -0.04 7.15 7.13 1umsA10 TYR 246 HE2 0.04 0.03 0.00 -0.04 6.85 6.87 1umsA10 GLY 247 H 0.17 0.46 -1.14 -0.55 8.43 7.38 1umsA10 GLY 247 HA2 0.15 -0.10 0.33 -0.51 4.01 3.88 1umsA10 GLY 247 HA3 0.11 0.02 0.25 -0.51 4.01 3.88 1umsA10 PRO 248 HA 0.04 0.04 0.15 -0.51 4.44 4.16 1umsA10 PRO 248 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1umsA10 PRO 248 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1umsA10 PRO 248 HG2 0.02 0.03 -0.05 -0.04 2.03 1.99 1umsA10 PRO 248 HG3 0.04 0.01 -0.05 -0.04 2.03 1.99 1umsA10 PRO 248 HD2 0.08 0.09 -0.36 -0.04 3.68 3.45 1umsA10 PRO 248 HD3 0.08 0.13 -0.10 -0.04 3.65 3.72