============================================================================= 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 -12.615 -3.524 7.373 -99.200 -91.000 PHE 4 1.000 -17.939 -6.096 4.167 -99.200 -91.000 TRP 10 1.040 -10.968 -2.039 -7.275 -99.200 -91.000 TRP6 10 1.020 -10.789 0.351 -7.151 -99.200 -91.000 HIS 14 0.900 -7.458 -11.494 -13.452 -99.200 -91.000 TYR 17 0.840 1.854 -1.793 -8.831 -99.200 -91.000 TYR 22 0.840 12.138 7.527 -10.399 -99.200 -91.000 TRP 42 1.040 -1.503 -6.258 -0.775 -99.200 -91.000 TRP6 42 1.020 -3.722 -6.233 0.064 -99.200 -91.000 PHE 50 1.000 -3.916 -6.867 -5.548 -99.200 -91.000 TYR 54 0.840 -3.505 -5.249 -15.315 -99.200 -91.000 PHE 64 1.000 7.814 12.477 -7.459 -99.200 -91.000 HIS 69 0.900 0.576 17.070 -1.455 -99.200 -91.000 PHE 72 1.000 -5.484 9.744 6.160 -99.200 -91.000 TYR 73 0.840 -3.256 11.983 10.027 -99.200 -91.000 PHE 75 1.000 2.628 16.865 8.418 -99.200 -91.000 HIS 84 0.900 0.833 13.454 2.172 -99.200 -91.000 TYR 86 0.840 -6.651 11.158 0.320 -99.200 -91.000 HIS 97 0.900 -0.802 12.479 -2.553 -99.200 -91.000 PHE 98 1.000 3.086 5.046 -1.431 -99.200 -91.000 TRP 104 1.040 10.773 6.928 -0.273 -99.200 -91.000 TRP6 104 1.020 9.412 6.171 1.507 -99.200 -91.000 PHE 114 1.000 7.461 -4.738 0.611 -99.200 -91.000 HIS 119 0.900 -0.889 2.526 6.036 -99.200 -91.000 HIS 123 0.900 -5.206 3.897 4.728 -99.200 -91.000 PHE 128 1.000 -8.918 3.080 6.724 -99.200 -91.000 HIS 129 0.900 -6.317 3.121 10.301 -99.200 -91.000 TYR 138 0.840 3.777 -4.284 14.612 -99.200 -91.000 TYR 141 0.840 9.039 -1.008 5.965 -99.200 -91.000 HIS 142 0.900 9.264 -4.387 14.906 -99.200 -91.000 PHE 150 1.000 4.678 -8.077 3.559 -99.200 -91.000 TYR 164 0.840 -11.610 -15.129 -0.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA2 PHE 83 HA -0.06 -0.04 0.20 -0.75 4.62 3.97 1umsA2 PHE 83 HB2 0.08 -0.10 0.06 -0.04 3.15 3.15 1umsA2 PHE 83 HB3 0.10 0.01 0.03 -0.04 3.06 3.16 1umsA2 PHE 83 HD2 0.27 0.08 -0.02 -0.04 7.28 7.56 1umsA2 PHE 83 HE2 0.20 0.06 -0.17 -0.04 7.38 7.44 1umsA2 PHE 83 HZ 0.13 -0.14 -0.16 -0.04 7.32 7.11 1umsA2 ARG 84 H -0.08 0.10 0.15 -0.55 8.46 8.08 1umsA2 ARG 84 HA -0.21 -0.04 0.40 -0.75 4.34 3.74 1umsA2 ARG 84 HB2 -0.36 0.16 0.36 -0.04 1.90 2.02 1umsA2 ARG 84 HB3 -0.23 -0.01 0.43 -0.04 1.80 1.94 1umsA2 ARG 84 HG2 -0.42 -0.04 -0.23 -0.04 1.67 0.94 1umsA2 ARG 84 HG3 -0.33 0.03 0.04 -0.04 1.67 1.37 1umsA2 ARG 84 HD2 -0.19 -0.03 0.13 -0.04 3.22 3.09 1umsA2 ARG 84 HD3 -0.19 0.01 0.11 -0.04 3.22 3.11 1umsA2 THR 85 H -0.21 0.22 0.33 -0.55 8.28 8.07 1umsA2 THR 85 HA -0.08 -0.07 0.27 -0.75 4.39 3.77 1umsA2 THR 85 HB 0.32 0.06 -0.05 -0.04 4.32 4.61 1umsA2 THR 85 HG23 0.06 -0.08 -0.21 -0.04 1.22 0.95 1umsA2 PHE 86 H 0.13 -0.05 -0.01 -0.55 8.34 7.87 1umsA2 PHE 86 HA 0.02 -0.09 0.22 -0.75 4.62 4.02 1umsA2 PHE 86 HB2 0.04 -0.00 0.05 -0.04 3.15 3.20 1umsA2 PHE 86 HB3 0.07 0.01 -0.04 -0.04 3.06 3.06 1umsA2 PHE 86 HD2 0.14 -0.04 -0.25 -0.04 7.28 7.09 1umsA2 PHE 86 HE2 0.16 -0.03 -0.06 -0.04 7.38 7.41 1umsA2 PHE 86 HZ 0.06 -0.08 -0.03 -0.04 7.32 7.22 1umsA2 PRO 87 HA 0.23 0.02 0.43 -0.51 4.44 4.60 1umsA2 PRO 87 HB2 0.15 0.07 0.06 -0.04 2.28 2.52 1umsA2 PRO 87 HB3 0.30 0.03 0.09 -0.04 2.02 2.39 1umsA2 PRO 87 HG2 0.09 0.04 0.05 -0.04 2.03 2.17 1umsA2 PRO 87 HG3 0.17 0.02 0.05 -0.04 2.03 2.23 1umsA2 PRO 87 HD2 0.00 0.04 0.43 -0.04 3.68 4.12 1umsA2 PRO 87 HD3 0.10 0.17 -0.07 -0.04 3.65 3.82 1umsA2 GLY 88 H 0.03 0.25 -0.01 -0.55 8.43 8.14 1umsA2 GLY 88 HA2 0.05 0.13 0.66 -0.51 4.01 4.34 1umsA2 GLY 88 HA3 0.01 -0.03 0.38 -0.51 4.01 3.87 1umsA2 ILE 89 H 0.06 0.09 -1.01 -0.55 8.25 6.84 1umsA2 ILE 89 HA 0.05 -0.12 0.06 -0.75 4.18 3.42 1umsA2 ILE 89 HB 0.02 0.15 0.03 -0.04 1.89 2.06 1umsA2 ILE 89 HG12 0.10 0.09 0.16 -0.04 1.49 1.80 1umsA2 ILE 89 HG13 0.06 -0.09 -0.53 -0.04 1.21 0.61 1umsA2 ILE 89 HG23 0.12 -0.04 0.06 -0.04 0.93 1.04 1umsA2 ILE 89 HD13 0.08 -0.08 -0.16 -0.04 0.88 0.67 1umsA2 PRO 90 HA -0.33 0.14 0.44 -0.51 4.44 4.18 1umsA2 PRO 90 HB2 -0.55 0.03 0.05 -0.04 2.28 1.76 1umsA2 PRO 90 HB3 -0.53 0.01 0.21 -0.04 2.02 1.67 1umsA2 PRO 90 HG2 0.06 -0.06 0.12 -0.04 2.03 2.10 1umsA2 PRO 90 HG3 -0.12 0.14 0.15 -0.04 2.03 2.15 1umsA2 PRO 90 HD2 0.06 0.11 0.15 -0.04 3.68 3.96 1umsA2 PRO 90 HD3 -0.00 -0.05 -0.04 -0.04 3.65 3.52 1umsA2 LYS 91 H -1.16 0.11 0.07 -0.55 8.42 6.88 1umsA2 LYS 91 HA -0.42 0.14 0.34 -0.75 4.32 3.63 1umsA2 LYS 91 HB2 -0.58 -0.02 0.16 -0.04 1.87 1.38 1umsA2 LYS 91 HB3 -1.10 0.02 0.19 -0.04 1.79 0.87 1umsA2 LYS 91 HG2 -0.17 0.01 0.14 -0.04 1.46 1.39 1umsA2 LYS 91 HG3 -0.23 0.02 0.06 -0.04 1.46 1.27 1umsA2 LYS 91 HD2 -0.20 -0.02 0.07 -0.04 1.69 1.51 1umsA2 LYS 91 HD3 -0.15 0.02 0.09 -0.04 1.68 1.60 1umsA2 LYS 91 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.95 1umsA2 LYS 91 HE3 -0.08 0.00 0.03 -0.04 2.99 2.89 1umsA2 TRP 92 H -0.42 0.61 -0.77 -0.55 7.97 6.85 1umsA2 TRP 92 HA -0.02 0.02 0.43 -0.75 4.62 4.30 1umsA2 TRP 92 HB2 -0.03 -0.01 0.08 -0.04 3.23 3.23 1umsA2 TRP 92 HB3 -0.02 0.13 0.10 -0.04 3.23 3.39 1umsA2 TRP 92 HD1 -0.07 0.06 0.01 -0.04 7.22 7.18 1umsA2 TRP 92 HE1 -0.07 -0.04 -0.00 -0.04 10.20 10.05 1umsA2 TRP 92 HE3 -0.03 0.12 -0.08 -0.04 7.59 7.56 1umsA2 TRP 92 HZ2 -0.06 0.00 -0.01 -0.04 7.44 7.33 1umsA2 TRP 92 HZ3 -0.04 -0.00 -0.01 -0.04 7.13 7.04 1umsA2 TRP 92 HH2 -0.05 -0.02 -0.15 -0.04 7.19 6.93 1umsA2 ARG 93 H 0.05 0.12 0.04 -0.55 8.46 8.12 1umsA2 ARG 93 HA 0.04 0.26 0.32 -0.75 4.34 4.20 1umsA2 ARG 93 HB2 0.02 -0.00 0.20 -0.04 1.90 2.08 1umsA2 ARG 93 HB3 -0.01 0.13 0.16 -0.04 1.80 2.03 1umsA2 ARG 93 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1umsA2 ARG 93 HG3 0.02 -0.06 0.05 -0.04 1.67 1.65 1umsA2 ARG 93 HD2 0.06 0.01 -0.33 -0.04 3.22 2.91 1umsA2 ARG 93 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 1umsA2 LYS 94 H 0.14 0.37 -0.60 -0.55 8.42 7.77 1umsA2 LYS 94 HA 0.08 0.14 0.79 -0.75 4.32 4.58 1umsA2 LYS 94 HB2 0.12 0.09 -0.05 -0.04 1.87 1.98 1umsA2 LYS 94 HB3 0.16 -0.01 -0.01 -0.04 1.79 1.89 1umsA2 LYS 94 HG2 0.07 0.05 -0.14 -0.04 1.46 1.40 1umsA2 LYS 94 HG3 0.09 -0.10 -0.26 -0.04 1.46 1.15 1umsA2 LYS 94 HD2 0.06 0.06 -0.05 -0.04 1.69 1.72 1umsA2 LYS 94 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 1umsA2 LYS 94 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1umsA2 LYS 94 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 1umsA2 THR 95 H 0.06 0.18 0.02 -0.55 8.28 7.98 1umsA2 THR 95 HA -0.08 0.16 0.71 -0.75 4.39 4.43 1umsA2 THR 95 HB -0.20 0.20 0.08 -0.04 4.32 4.36 1umsA2 THR 95 HG23 0.01 0.00 -0.25 -0.04 1.22 0.94 1umsA2 HIS 96 H -0.02 0.35 -1.00 -0.55 8.41 7.20 1umsA2 HIS 96 HA -0.01 0.13 0.59 -0.75 4.63 4.60 1umsA2 HIS 96 HB2 -0.00 -0.07 -0.02 -0.04 3.26 3.12 1umsA2 HIS 96 HB3 0.03 0.02 -0.01 -0.04 3.20 3.21 1umsA2 HIS 96 HD2 -0.00 -0.14 -0.20 -0.04 6.97 6.58 1umsA2 HIS 96 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 1umsA2 LEU 97 H -0.27 0.65 0.27 -0.55 8.37 8.48 1umsA2 LEU 97 HA -0.17 0.17 0.76 -0.75 4.35 4.35 1umsA2 LEU 97 HB2 -0.85 0.03 0.14 -0.04 1.64 0.91 1umsA2 LEU 97 HB3 -0.45 -0.08 0.19 -0.04 1.64 1.26 1umsA2 LEU 97 HG -0.54 0.02 0.05 -0.04 1.64 1.13 1umsA2 LEU 97 HD13 -0.03 0.05 -0.13 -0.04 0.93 0.78 1umsA2 LEU 97 HD23 -0.18 -0.01 0.04 -0.04 0.89 0.69 1umsA2 THR 98 H -0.33 0.15 0.26 -0.55 8.28 7.81 1umsA2 THR 98 HA -0.23 0.15 0.95 -0.75 4.39 4.51 1umsA2 THR 98 HB -0.62 0.11 -0.43 -0.04 4.32 3.34 1umsA2 THR 98 HG23 -0.25 0.00 -0.18 -0.04 1.22 0.75 1umsA2 TYR 99 H -0.55 0.50 0.31 -0.55 8.29 8.01 1umsA2 TYR 99 HA -0.23 0.31 0.78 -0.75 4.56 4.66 1umsA2 TYR 99 HB2 -0.19 0.03 0.14 -0.04 3.06 2.99 1umsA2 TYR 99 HB3 -0.20 0.03 -0.11 -0.04 2.98 2.66 1umsA2 TYR 99 HD2 -0.16 0.01 -0.25 -0.04 7.15 6.70 1umsA2 TYR 99 HE2 -0.13 -0.02 -0.16 -0.04 6.85 6.50 1umsA2 ARG 100 H -0.07 0.43 0.35 -0.55 8.46 8.62 1umsA2 ARG 100 HA -0.25 0.03 0.66 -0.75 4.34 4.01 1umsA2 ARG 100 HB2 -0.21 0.08 -0.13 -0.04 1.90 1.60 1umsA2 ARG 100 HB3 -0.14 -0.02 0.06 -0.04 1.80 1.66 1umsA2 ARG 100 HG2 -0.10 0.04 -0.30 -0.04 1.67 1.26 1umsA2 ARG 100 HG3 -0.17 -0.01 0.10 -0.04 1.67 1.55 1umsA2 ARG 100 HD2 -0.11 0.02 -0.05 -0.04 3.22 3.04 1umsA2 ARG 100 HD3 -0.08 -0.02 -0.12 -0.04 3.22 2.96 1umsA2 ILE 101 H -0.04 0.18 0.10 -0.55 8.25 7.94 1umsA2 ILE 101 HA -0.12 0.20 0.86 -0.75 4.18 4.37 1umsA2 ILE 101 HB -0.02 0.04 -0.10 -0.04 1.89 1.77 1umsA2 ILE 101 HG12 -0.02 0.06 0.16 -0.04 1.49 1.65 1umsA2 ILE 101 HG13 -0.00 0.01 0.03 -0.04 1.21 1.20 1umsA2 ILE 101 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1umsA2 ILE 101 HD13 0.11 -0.02 0.04 -0.04 0.88 0.98 1umsA2 VAL 102 H -0.11 0.57 0.34 -0.55 8.24 8.49 1umsA2 VAL 102 HA -0.01 0.07 0.46 -0.75 4.13 3.90 1umsA2 VAL 102 HB -0.11 -0.01 -0.30 -0.04 2.12 1.65 1umsA2 VAL 102 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 1umsA2 VAL 102 HG23 -0.08 0.02 -0.04 -0.04 0.95 0.81 1umsA2 ASN 103 H -0.07 0.26 -0.09 -0.55 8.53 8.09 1umsA2 ASN 103 HA 0.07 -0.05 0.33 -0.75 4.76 4.36 1umsA2 ASN 103 HB2 -0.22 0.10 -0.46 -0.04 2.88 2.25 1umsA2 ASN 103 HB3 -0.15 0.01 -0.07 -0.04 2.79 2.54 1umsA2 ASN 103 HD21 -0.10 0.12 -0.08 -0.04 7.03 6.92 1umsA2 ASN 103 HD22 -0.20 -0.03 0.03 -0.04 7.74 7.50 1umsA2 TYR 104 H -0.44 -0.08 0.06 -0.55 8.29 7.28 1umsA2 TYR 104 HA -0.13 -0.04 0.25 -0.75 4.56 3.88 1umsA2 TYR 104 HB2 0.01 0.08 0.26 -0.04 3.06 3.36 1umsA2 TYR 104 HB3 0.14 0.12 0.22 -0.04 2.98 3.43 1umsA2 TYR 104 HD2 0.04 0.05 -0.04 -0.04 7.15 7.16 1umsA2 TYR 104 HE2 0.05 0.05 -0.04 -0.04 6.85 6.87 1umsA2 THR 105 H -0.45 -0.04 0.16 -0.55 8.28 7.40 1umsA2 THR 105 HA -0.51 0.22 0.61 -0.75 4.39 3.96 1umsA2 THR 105 HB -0.37 -0.11 0.19 -0.04 4.32 4.00 1umsA2 THR 105 HG23 0.32 -0.03 -0.04 -0.04 1.22 1.43 1umsA2 PRO 106 HA -0.10 0.07 0.27 -0.51 4.44 4.18 1umsA2 PRO 106 HB2 0.00 0.02 0.19 -0.04 2.28 2.45 1umsA2 PRO 106 HB3 -0.29 0.04 0.10 -0.04 2.02 1.82 1umsA2 PRO 106 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 1umsA2 PRO 106 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 1umsA2 PRO 106 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 1umsA2 PRO 106 HD3 -0.02 0.22 0.28 -0.04 3.65 4.10 1umsA2 ASP 107 H 0.15 0.38 -0.50 -0.55 8.40 7.88 1umsA2 ASP 107 HA 0.09 0.21 0.72 -0.75 4.63 4.90 1umsA2 ASP 107 HB2 0.43 -0.17 0.11 -0.04 2.71 3.04 1umsA2 ASP 107 HB3 0.11 -0.02 0.00 -0.04 2.70 2.75 1umsA2 LEU 108 H 0.30 -0.06 0.09 -0.55 8.37 8.15 1umsA2 LEU 108 HA 0.13 0.25 0.67 -0.75 4.35 4.65 1umsA2 LEU 108 HB2 0.16 -0.12 -0.06 -0.04 1.64 1.58 1umsA2 LEU 108 HB3 0.12 0.04 0.05 -0.04 1.64 1.81 1umsA2 LEU 108 HG 0.29 -0.11 -0.14 -0.04 1.64 1.64 1umsA2 LEU 108 HD13 0.20 -0.03 -0.12 -0.04 0.93 0.94 1umsA2 LEU 108 HD23 0.10 0.02 -0.15 -0.04 0.89 0.82 1umsA2 PRO 109 HA 0.14 0.16 0.40 -0.51 4.44 4.63 1umsA2 PRO 109 HB2 0.03 -0.17 0.04 -0.04 2.28 2.14 1umsA2 PRO 109 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1umsA2 PRO 109 HG2 0.05 0.08 0.07 -0.04 2.03 2.18 1umsA2 PRO 109 HG3 0.06 0.15 0.08 -0.04 2.03 2.27 1umsA2 PRO 109 HD2 0.08 0.04 0.18 -0.04 3.68 3.94 1umsA2 PRO 109 HD3 0.08 0.29 0.17 -0.04 3.65 4.16 1umsA2 LYS 110 H -0.05 0.27 0.17 -0.55 8.42 8.25 1umsA2 LYS 110 HA -0.17 0.10 0.44 -0.75 4.32 3.94 1umsA2 LYS 110 HB2 -1.72 0.13 0.14 -0.04 1.87 0.38 1umsA2 LYS 110 HB3 -0.41 -0.05 0.16 -0.04 1.79 1.44 1umsA2 LYS 110 HG2 -0.25 -0.01 -0.23 -0.04 1.46 0.93 1umsA2 LYS 110 HG3 -0.37 -0.03 0.02 -0.04 1.46 1.04 1umsA2 LYS 110 HD2 -0.23 0.04 0.00 -0.04 1.69 1.46 1umsA2 LYS 110 HD3 -0.72 0.07 0.04 -0.04 1.68 1.04 1umsA2 LYS 110 HE2 -0.36 -0.02 0.03 -0.04 2.99 2.60 1umsA2 LYS 110 HE3 -0.19 -0.02 -0.00 -0.04 2.99 2.73 1umsA2 ASP 111 H -0.10 0.14 -0.15 -0.55 8.40 7.75 1umsA2 ASP 111 HA -0.05 0.11 0.41 -0.75 4.63 4.35 1umsA2 ASP 111 HB2 -0.02 -0.01 -0.02 -0.04 2.71 2.63 1umsA2 ASP 111 HB3 -0.02 0.08 -0.00 -0.04 2.70 2.72 1umsA2 ALA 112 H 0.01 0.32 -0.53 -0.55 8.40 7.66 1umsA2 ALA 112 HA 0.03 0.16 0.46 -0.75 4.34 4.23 1umsA2 ALA 112 HB3 0.06 0.04 0.00 -0.04 1.41 1.47 1umsA2 VAL 113 H 0.02 0.66 -0.06 -0.55 8.24 8.31 1umsA2 VAL 113 HA -0.05 -0.07 0.52 -0.75 4.13 3.78 1umsA2 VAL 113 HB 0.05 0.22 0.10 -0.04 2.12 2.45 1umsA2 VAL 113 HG13 -0.07 -0.01 -0.05 -0.04 0.97 0.80 1umsA2 VAL 113 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 1umsA2 ASP 114 H -0.04 0.55 -0.12 -0.55 8.40 8.24 1umsA2 ASP 114 HA -0.04 0.00 0.49 -0.75 4.63 4.33 1umsA2 ASP 114 HB2 -0.03 0.05 0.11 -0.04 2.71 2.79 1umsA2 ASP 114 HB3 -0.04 0.02 0.15 -0.04 2.70 2.79 1umsA2 SER 115 H -0.04 0.32 -0.49 -0.55 8.46 7.70 1umsA2 SER 115 HA -0.09 0.01 0.31 -0.75 4.49 3.97 1umsA2 SER 115 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 1umsA2 SER 115 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 1umsA2 ALA 116 H -0.11 0.11 -0.75 -0.55 8.40 7.11 1umsA2 ALA 116 HA -0.24 0.07 0.46 -0.75 4.34 3.87 1umsA2 ALA 116 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 1umsA2 VAL 117 H -0.28 0.41 -0.17 -0.55 8.24 7.65 1umsA2 VAL 117 HA -0.45 -0.02 0.39 -0.75 4.13 3.30 1umsA2 VAL 117 HB -0.28 0.12 0.24 -0.04 2.12 2.17 1umsA2 VAL 117 HG13 -0.74 -0.00 -0.09 -0.04 0.97 0.10 1umsA2 VAL 117 HG23 -0.08 -0.01 0.03 -0.04 0.95 0.85 1umsA2 GLU 118 H -0.42 0.37 0.07 -0.55 8.60 8.07 1umsA2 GLU 118 HA -0.34 -0.03 0.23 -0.75 4.29 3.40 1umsA2 GLU 118 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 1umsA2 GLU 118 HB3 -0.11 0.02 -0.11 -0.04 1.99 1.75 1umsA2 GLU 118 HG2 -0.02 0.05 -0.13 -0.04 2.34 2.19 1umsA2 GLU 118 HG3 0.08 -0.05 0.00 -0.04 2.34 2.34 1umsA2 LYS 119 H -0.38 0.31 -0.82 -0.55 8.42 6.97 1umsA2 LYS 119 HA -0.11 0.08 0.63 -0.75 4.32 4.16 1umsA2 LYS 119 HB2 -0.51 0.20 0.20 -0.04 1.87 1.72 1umsA2 LYS 119 HB3 0.11 -0.12 0.05 -0.04 1.79 1.79 1umsA2 LYS 119 HG2 -0.07 -0.07 0.02 -0.04 1.46 1.30 1umsA2 LYS 119 HG3 0.07 -0.04 0.04 -0.04 1.46 1.49 1umsA2 LYS 119 HD2 0.10 0.00 0.04 -0.04 1.69 1.79 1umsA2 LYS 119 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1umsA2 LYS 119 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 1umsA2 LYS 119 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1umsA2 ALA 120 H -0.81 0.54 0.17 -0.55 8.40 7.75 1umsA2 ALA 120 HA -0.32 -0.09 0.39 -0.75 4.34 3.57 1umsA2 ALA 120 HB3 -0.23 -0.02 0.12 -0.04 1.41 1.25 1umsA2 LEU 121 H -0.32 0.32 -0.30 -0.55 8.37 7.52 1umsA2 LEU 121 HA -0.52 -0.01 0.19 -0.75 4.35 3.26 1umsA2 LEU 121 HB2 -0.25 0.19 -0.15 -0.04 1.64 1.39 1umsA2 LEU 121 HB3 -0.13 0.08 -0.35 -0.04 1.64 1.19 1umsA2 LEU 121 HG -0.23 -0.00 -0.24 -0.04 1.64 1.12 1umsA2 LEU 121 HD13 -0.62 0.00 -0.17 -0.04 0.93 0.10 1umsA2 LEU 121 HD23 -0.84 -0.04 -0.45 -0.04 0.89 -0.48 1umsA2 LYS 122 H -0.12 0.37 -0.46 -0.55 8.42 7.66 1umsA2 LYS 122 HA 0.03 0.05 0.41 -0.75 4.32 4.06 1umsA2 LYS 122 HB2 -0.03 0.09 0.19 -0.04 1.87 2.09 1umsA2 LYS 122 HB3 -0.04 0.05 0.16 -0.04 1.79 1.93 1umsA2 LYS 122 HG2 0.02 -0.03 -0.18 -0.04 1.46 1.23 1umsA2 LYS 122 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 1umsA2 LYS 122 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1umsA2 LYS 122 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1umsA2 LYS 122 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 1umsA2 LYS 122 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 1umsA2 VAL 123 H -0.09 0.40 -0.04 -0.55 8.24 7.96 1umsA2 VAL 123 HA 0.01 0.20 0.72 -0.75 4.13 4.31 1umsA2 VAL 123 HB -0.17 0.06 0.09 -0.04 2.12 2.05 1umsA2 VAL 123 HG13 -0.03 -0.06 -0.09 -0.04 0.97 0.75 1umsA2 VAL 123 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 1umsA2 TRP 124 H -0.02 0.59 -0.04 -0.55 7.97 7.95 1umsA2 TRP 124 HA -0.05 -0.12 0.35 -0.75 4.62 4.05 1umsA2 TRP 124 HB2 -0.47 0.02 0.06 -0.04 3.23 2.80 1umsA2 TRP 124 HB3 -0.96 0.07 -0.15 -0.04 3.23 2.15 1umsA2 TRP 124 HD1 -0.36 -0.15 -0.66 -0.04 7.22 6.01 1umsA2 TRP 124 HE1 -0.11 -0.04 -0.03 -0.04 10.20 9.98 1umsA2 TRP 124 HE3 0.18 0.08 0.04 -0.04 7.59 7.85 1umsA2 TRP 124 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.43 1umsA2 TRP 124 HZ3 0.19 0.02 -0.01 -0.04 7.13 7.29 1umsA2 TRP 124 HH2 0.12 -0.05 -0.01 -0.04 7.19 7.21 1umsA2 GLU 125 H 0.17 0.23 -0.90 -0.55 8.60 7.56 1umsA2 GLU 125 HA 0.47 0.08 0.40 -0.75 4.29 4.48 1umsA2 GLU 125 HB2 0.36 -0.12 -0.12 -0.04 2.09 2.16 1umsA2 GLU 125 HB3 0.31 0.10 0.00 -0.04 1.99 2.36 1umsA2 GLU 125 HG2 0.13 0.15 -0.07 -0.04 2.34 2.50 1umsA2 GLU 125 HG3 0.14 0.09 -0.11 -0.04 2.34 2.41 1umsA2 GLU 126 H 0.12 0.29 -0.10 -0.55 8.60 8.36 1umsA2 GLU 126 HA 0.09 0.13 0.56 -0.75 4.29 4.31 1umsA2 GLU 126 HB2 0.05 -0.05 0.17 -0.04 2.09 2.22 1umsA2 GLU 126 HB3 0.05 -0.05 0.04 -0.04 1.99 1.99 1umsA2 GLU 126 HG2 0.05 0.00 0.05 -0.04 2.34 2.40 1umsA2 GLU 126 HG3 0.06 0.16 0.12 -0.04 2.34 2.65 1umsA2 VAL 127 H 0.10 0.25 -0.17 -0.55 8.24 7.87 1umsA2 VAL 127 HA 0.09 0.04 0.33 -0.75 4.13 3.84 1umsA2 VAL 127 HB 0.01 -0.06 -0.03 -0.04 2.12 2.00 1umsA2 VAL 127 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.84 1umsA2 VAL 127 HG23 -0.02 -0.03 0.06 -0.04 0.95 0.92 1umsA2 THR 128 H 0.29 0.24 -0.00 -0.55 8.28 8.26 1umsA2 THR 128 HA 0.45 0.17 0.61 -0.75 4.39 4.87 1umsA2 THR 128 HB 0.28 0.10 0.25 -0.04 4.32 4.91 1umsA2 THR 128 HG23 0.49 -0.00 0.14 -0.04 1.22 1.80 1umsA2 PRO 129 HA 0.03 0.06 0.43 -0.51 4.44 4.44 1umsA2 PRO 129 HB2 0.12 -0.17 0.06 -0.04 2.28 2.24 1umsA2 PRO 129 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 1umsA2 PRO 129 HG2 -0.32 0.06 0.11 -0.04 2.03 1.84 1umsA2 PRO 129 HG3 -0.07 0.03 0.13 -0.04 2.03 2.07 1umsA2 PRO 129 HD2 0.28 0.06 0.31 -0.04 3.68 4.28 1umsA2 PRO 129 HD3 0.09 0.28 -0.07 -0.04 3.65 3.92 1umsA2 LEU 130 H 0.12 -0.10 -1.18 -0.55 8.37 6.66 1umsA2 LEU 130 HA -0.14 0.00 0.37 -0.75 4.35 3.83 1umsA2 LEU 130 HB2 0.13 0.01 -0.03 -0.04 1.64 1.70 1umsA2 LEU 130 HB3 -0.20 -0.02 -0.16 -0.04 1.64 1.22 1umsA2 LEU 130 HG -0.22 -0.06 0.01 -0.04 1.64 1.33 1umsA2 LEU 130 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 1umsA2 LEU 130 HD23 -0.86 0.02 -0.03 -0.04 0.89 -0.02 1umsA2 THR 131 H -0.23 0.11 -0.02 -0.55 8.28 7.59 1umsA2 THR 131 HA 0.14 0.11 0.58 -0.75 4.39 4.47 1umsA2 THR 131 HB 0.14 -0.10 0.02 -0.04 4.32 4.34 1umsA2 THR 131 HG23 0.16 0.00 0.08 -0.04 1.22 1.42 1umsA2 PHE 132 H 0.29 0.30 0.16 -0.55 8.34 8.53 1umsA2 PHE 132 HA -0.02 0.43 0.69 -0.75 4.62 4.97 1umsA2 PHE 132 HB2 0.01 -0.01 -0.17 -0.04 3.15 2.94 1umsA2 PHE 132 HB3 -0.03 -0.09 -0.08 -0.04 3.06 2.82 1umsA2 PHE 132 HD2 -0.06 -0.00 -0.31 -0.04 7.28 6.86 1umsA2 PHE 132 HE2 -0.10 0.13 -0.20 -0.04 7.38 7.17 1umsA2 PHE 132 HZ -0.19 -0.04 -0.09 -0.04 7.32 6.96 1umsA2 SER 133 H 0.06 0.29 0.23 -0.55 8.46 8.49 1umsA2 SER 133 HA 0.11 0.00 0.44 -0.75 4.49 4.29 1umsA2 SER 133 HB2 0.09 0.15 -0.20 -0.04 3.95 3.95 1umsA2 SER 133 HB3 -0.34 0.12 -0.08 -0.04 3.93 3.59 1umsA2 ARG 134 H -0.20 0.09 0.13 -0.55 8.46 7.93 1umsA2 ARG 134 HA -1.51 0.11 0.60 -0.75 4.34 2.78 1umsA2 ARG 134 HB2 -0.45 -0.04 0.19 -0.04 1.90 1.56 1umsA2 ARG 134 HB3 -0.31 -0.06 0.14 -0.04 1.80 1.53 1umsA2 ARG 134 HG2 -0.19 0.15 -0.34 -0.04 1.67 1.25 1umsA2 ARG 134 HG3 -0.13 -0.02 -0.02 -0.04 1.67 1.45 1umsA2 ARG 134 HD2 -0.08 -0.04 0.05 -0.04 3.22 3.12 1umsA2 ARG 134 HD3 -0.15 -0.02 -0.06 -0.04 3.22 2.95 1umsA2 LEU 135 H -0.50 0.15 0.30 -0.55 8.37 7.78 1umsA2 LEU 135 HA -0.33 0.08 0.28 -0.75 4.35 3.63 1umsA2 LEU 135 HB2 -0.25 -0.02 0.19 -0.04 1.64 1.52 1umsA2 LEU 135 HB3 -0.15 -0.04 0.15 -0.04 1.64 1.56 1umsA2 LEU 135 HG -0.12 -0.07 -0.09 -0.04 1.64 1.32 1umsA2 LEU 135 HD13 -0.06 0.04 -0.28 -0.04 0.93 0.60 1umsA2 LEU 135 HD23 -0.19 0.02 -0.21 -0.04 0.89 0.47 1umsA2 TYR 136 H -0.20 0.28 0.16 -0.55 8.29 7.97 1umsA2 TYR 136 HA -0.08 0.07 0.73 -0.75 4.56 4.53 1umsA2 TYR 136 HB2 -0.06 -0.04 0.16 -0.04 3.06 3.08 1umsA2 TYR 136 HB3 -0.07 -0.02 0.01 -0.04 2.98 2.86 1umsA2 TYR 136 HD2 -0.06 0.04 -0.08 -0.04 7.15 7.01 1umsA2 TYR 136 HE2 -0.03 -0.01 -0.17 -0.04 6.85 6.60 1umsA2 GLU 137 H 0.03 0.13 -0.56 -0.55 8.60 7.65 1umsA2 GLU 137 HA -0.01 -0.03 0.22 -0.75 4.29 3.72 1umsA2 GLU 137 HB2 -0.00 0.18 0.13 -0.04 2.09 2.36 1umsA2 GLU 137 HB3 -0.01 -0.11 0.10 -0.04 1.99 1.93 1umsA2 GLU 137 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1umsA2 GLU 137 HG3 0.00 -0.01 -0.45 -0.04 2.34 1.84 1umsA2 GLY 138 H -0.01 0.01 0.03 -0.55 8.43 7.92 1umsA2 GLY 138 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 1umsA2 GLY 138 HA3 0.00 0.19 0.36 -0.51 4.01 4.06 1umsA2 GLU 139 H -0.01 0.05 0.09 -0.55 8.60 8.19 1umsA2 GLU 139 HA -0.06 -0.06 0.38 -0.75 4.29 3.80 1umsA2 GLU 139 HB2 0.02 0.04 0.09 -0.04 2.09 2.19 1umsA2 GLU 139 HB3 -0.01 0.10 0.03 -0.04 1.99 2.06 1umsA2 GLU 139 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.29 1umsA2 GLU 139 HG3 -0.00 -0.08 0.09 -0.04 2.34 2.31 1umsA2 ALA 140 H -0.14 -0.01 0.02 -0.55 8.40 7.73 1umsA2 ALA 140 HA -0.29 0.14 0.29 -0.75 4.34 3.73 1umsA2 ALA 140 HB3 -0.24 0.00 -0.23 -0.04 1.41 0.91 1umsA2 ASP 141 H -0.51 0.22 0.16 -0.55 8.40 7.72 1umsA2 ASP 141 HA -2.71 0.14 0.64 -0.75 4.63 1.95 1umsA2 ASP 141 HB2 -1.50 0.00 0.15 -0.04 2.71 1.32 1umsA2 ASP 141 HB3 -0.55 0.15 0.35 -0.04 2.70 2.61 1umsA2 ILE 142 H -0.30 0.13 0.25 -0.55 8.25 7.78 1umsA2 ILE 142 HA -0.13 0.50 0.92 -0.75 4.18 4.71 1umsA2 ILE 142 HB -0.12 -0.20 0.03 -0.04 1.89 1.55 1umsA2 ILE 142 HG12 -0.12 0.13 0.14 -0.04 1.49 1.60 1umsA2 ILE 142 HG13 -0.09 0.03 -0.37 -0.04 1.21 0.75 1umsA2 ILE 142 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 1umsA2 ILE 142 HD13 -0.18 -0.02 0.09 -0.04 0.88 0.74 1umsA2 MET 143 H -0.15 0.80 0.23 -0.55 8.47 8.80 1umsA2 MET 143 HA -0.15 -0.07 0.96 -0.75 4.52 4.51 1umsA2 MET 143 HB2 -0.14 -0.00 0.29 -0.04 2.15 2.26 1umsA2 MET 143 HB3 -0.15 -0.04 -0.09 -0.04 2.03 1.71 1umsA2 MET 143 HG2 -0.14 -0.04 -0.14 -0.04 2.63 2.28 1umsA2 MET 143 HG3 -0.11 -0.04 -0.02 -0.04 2.56 2.35 1umsA2 MET 143 HE3 -0.11 -0.03 -0.24 -0.04 2.10 1.68 1umsA2 ILE 144 H -0.20 0.62 0.41 -0.55 8.25 8.54 1umsA2 ILE 144 HA -0.42 0.26 1.16 -0.75 4.18 4.43 1umsA2 ILE 144 HB -0.38 -0.07 0.09 -0.04 1.89 1.49 1umsA2 ILE 144 HG12 -1.14 -0.07 -0.09 -0.04 1.49 0.14 1umsA2 ILE 144 HG13 -0.40 0.20 -0.30 -0.04 1.21 0.68 1umsA2 ILE 144 HG23 -1.24 -0.06 -0.12 -0.04 0.93 -0.52 1umsA2 ILE 144 HD13 -0.16 -0.01 -0.31 -0.04 0.88 0.36 1umsA2 SER 145 H -0.42 0.39 0.27 -0.55 8.46 8.16 1umsA2 SER 145 HA -0.07 0.08 0.43 -0.75 4.49 4.18 1umsA2 SER 145 HB2 -0.20 0.05 -0.04 -0.04 3.95 3.72 1umsA2 SER 145 HB3 -0.38 0.00 -0.04 -0.04 3.93 3.46 1umsA2 PHE 146 H 0.39 0.33 0.09 -0.55 8.34 8.59 1umsA2 PHE 146 HA 0.05 0.13 1.02 -0.75 4.62 5.07 1umsA2 PHE 146 HB2 0.07 0.00 0.13 -0.04 3.15 3.31 1umsA2 PHE 146 HB3 0.01 -0.31 0.10 -0.04 3.06 2.82 1umsA2 PHE 146 HD2 0.03 0.07 -0.03 -0.04 7.28 7.30 1umsA2 PHE 146 HE2 -0.01 0.05 -0.25 -0.04 7.38 7.13 1umsA2 PHE 146 HZ -0.17 0.20 -0.10 -0.04 7.32 7.21 1umsA2 ALA 147 H 0.19 0.44 0.30 -0.55 8.40 8.78 1umsA2 ALA 147 HA 0.26 0.10 0.33 -0.75 4.34 4.27 1umsA2 ALA 147 HB3 0.11 0.06 -0.04 -0.04 1.41 1.50 1umsA2 VAL 148 H 0.12 0.29 0.05 -0.55 8.24 8.15 1umsA2 VAL 148 HA -0.33 0.10 0.33 -0.75 4.13 3.47 1umsA2 VAL 148 HB -0.14 -0.11 0.18 -0.04 2.12 2.01 1umsA2 VAL 148 HG13 -0.16 0.07 0.20 -0.04 0.97 1.04 1umsA2 VAL 148 HG23 0.09 0.00 -0.10 -0.04 0.95 0.90 1umsA2 ARG 149 H 0.11 0.05 0.09 -0.55 8.46 8.15 1umsA2 ARG 149 HA 0.09 0.11 0.35 -0.75 4.34 4.14 1umsA2 ARG 149 HB2 0.07 0.15 0.09 -0.04 1.90 2.17 1umsA2 ARG 149 HB3 0.08 -0.04 0.12 -0.04 1.80 1.92 1umsA2 ARG 149 HG2 0.11 0.08 0.12 -0.04 1.67 1.94 1umsA2 ARG 149 HG3 0.09 0.11 0.04 -0.04 1.67 1.87 1umsA2 ARG 149 HD2 0.14 0.08 -0.04 -0.04 3.22 3.35 1umsA2 ARG 149 HD3 0.15 -0.40 0.09 -0.04 3.22 3.02 1umsA2 GLU 150 H 0.13 0.18 0.57 -0.55 8.60 8.93 1umsA2 GLU 150 HA 0.13 -0.03 0.47 -0.75 4.29 4.10 1umsA2 GLU 150 HB2 -0.46 0.03 0.15 -0.04 2.09 1.76 1umsA2 GLU 150 HB3 -0.22 0.07 0.21 -0.04 1.99 2.00 1umsA2 GLU 150 HG2 -0.04 -0.03 -0.17 -0.04 2.34 2.06 1umsA2 GLU 150 HG3 -0.08 0.04 0.12 -0.04 2.34 2.38 1umsA2 HIS 151 H 0.32 0.17 -0.28 -0.55 8.41 8.08 1umsA2 HIS 151 HA 0.10 0.17 0.41 -0.75 4.63 4.56 1umsA2 HIS 151 HB2 0.18 -0.01 -0.17 -0.04 3.26 3.22 1umsA2 HIS 151 HB3 0.34 -0.11 -0.12 -0.04 3.20 3.27 1umsA2 HIS 151 HD2 0.01 -0.02 -0.58 -0.04 6.97 6.34 1umsA2 HIS 151 HE1 0.25 0.03 -0.09 -0.04 7.75 7.89 1umsA2 GLY 152 H 0.40 -0.05 -0.13 -0.55 8.43 8.11 1umsA2 GLY 152 HA2 0.29 0.02 0.16 -0.51 4.01 3.98 1umsA2 GLY 152 HA3 0.13 0.16 0.28 -0.51 4.01 4.07 1umsA2 ASP 153 H 0.44 -0.07 -0.07 -0.55 8.40 8.16 1umsA2 ASP 153 HA 0.03 0.26 0.66 -0.75 4.63 4.83 1umsA2 ASP 153 HB2 -0.48 -0.12 -0.06 -0.04 2.71 2.00 1umsA2 ASP 153 HB3 -0.43 -0.11 0.04 -0.04 2.70 2.16 1umsA2 PHE 154 H 0.30 -0.10 -0.02 -0.55 8.34 7.96 1umsA2 PHE 154 HA -0.25 0.25 0.74 -0.75 4.62 4.61 1umsA2 PHE 154 HB2 0.23 0.05 -0.26 -0.04 3.15 3.13 1umsA2 PHE 154 HB3 0.15 -0.27 0.15 -0.04 3.06 3.05 1umsA2 PHE 154 HD2 0.20 -0.06 0.03 -0.04 7.28 7.40 1umsA2 PHE 154 HE2 0.34 -0.05 0.02 -0.04 7.38 7.66 1umsA2 PHE 154 HZ 0.41 -0.02 0.02 -0.04 7.32 7.68 1umsA2 TYR 155 H 0.30 -0.03 -0.01 -0.55 8.29 7.99 1umsA2 TYR 155 HA -0.20 0.16 0.43 -0.75 4.56 4.20 1umsA2 TYR 155 HB2 -0.08 -0.03 0.16 -0.04 3.06 3.07 1umsA2 TYR 155 HB3 -0.30 0.04 0.07 -0.04 2.98 2.74 1umsA2 TYR 155 HD2 -0.04 -0.04 -0.02 -0.04 7.15 7.01 1umsA2 TYR 155 HE2 -0.50 -0.00 -0.02 -0.04 6.85 6.28 1umsA2 PRO 156 HA -0.09 0.04 0.20 -0.51 4.44 4.08 1umsA2 PRO 156 HB2 -0.22 0.02 -0.00 -0.04 2.28 2.03 1umsA2 PRO 156 HB3 -0.00 0.00 0.06 -0.04 2.02 2.03 1umsA2 PRO 156 HG2 0.23 0.10 -1.09 -0.04 2.03 1.23 1umsA2 PRO 156 HG3 0.13 -0.12 -0.15 -0.04 2.03 1.85 1umsA2 PRO 156 HD2 0.37 0.02 0.03 -0.04 3.68 4.06 1umsA2 PRO 156 HD3 0.20 0.17 0.12 -0.04 3.65 4.10 1umsA2 PHE 157 H -0.24 0.06 0.25 -0.55 8.34 7.87 1umsA2 PHE 157 HA -0.07 -0.17 0.19 -0.75 4.62 3.81 1umsA2 PHE 157 HB2 0.02 -0.18 0.36 -0.04 3.15 3.31 1umsA2 PHE 157 HB3 -0.02 0.01 0.27 -0.04 3.06 3.29 1umsA2 PHE 157 HD2 0.07 -0.12 -0.12 -0.04 7.28 7.07 1umsA2 PHE 157 HE2 0.08 -0.00 -0.08 -0.04 7.38 7.34 1umsA2 PHE 157 HZ 0.10 0.00 -0.06 -0.04 7.32 7.32 1umsA2 ASP 158 H 0.02 -0.05 -0.84 -0.55 8.40 6.99 1umsA2 ASP 158 HA 0.19 0.15 0.44 -0.75 4.63 4.66 1umsA2 ASP 158 HB2 0.04 0.06 0.15 -0.04 2.71 2.92 1umsA2 ASP 158 HB3 0.05 0.05 0.03 -0.04 2.70 2.78 1umsA2 GLY 159 H 0.05 -0.21 -0.43 -0.55 8.43 7.29 1umsA2 GLY 159 HA2 -0.02 -0.10 0.07 -0.51 4.01 3.45 1umsA2 GLY 159 HA3 0.00 0.12 0.26 -0.51 4.01 3.88 1umsA2 PRO 160 HA -0.25 -0.23 -0.20 -0.51 4.44 3.24 1umsA2 PRO 160 HB2 -0.15 0.04 -0.10 -0.04 2.28 2.03 1umsA2 PRO 160 HB3 -0.25 -0.25 0.01 -0.04 2.02 1.49 1umsA2 PRO 160 HG2 -0.08 0.04 0.05 -0.04 2.03 2.00 1umsA2 PRO 160 HG3 -0.10 0.12 -0.04 -0.04 2.03 1.97 1umsA2 PRO 160 HD2 -0.05 0.11 0.13 -0.04 3.68 3.83 1umsA2 PRO 160 HD3 -0.08 0.32 0.08 -0.04 3.65 3.92 1umsA2 GLY 161 H -0.30 -0.11 -0.07 -0.55 8.43 7.40 1umsA2 GLY 161 HA2 -0.17 -0.28 -0.03 -0.51 4.01 3.02 1umsA2 GLY 161 HA3 -0.11 0.13 0.49 -0.51 4.01 4.01 1umsA2 ASN 162 H -0.06 0.38 -0.09 -0.55 8.53 8.21 1umsA2 ASN 162 HA -0.00 -0.01 0.33 -0.75 4.76 4.32 1umsA2 ASN 162 HB2 -0.01 0.21 0.43 -0.04 2.88 3.47 1umsA2 ASN 162 HB3 -0.00 -0.12 0.23 -0.04 2.79 2.86 1umsA2 ASN 162 HD21 0.00 0.03 0.05 -0.04 7.03 7.07 1umsA2 ASN 162 HD22 -0.01 -0.06 -0.02 -0.04 7.74 7.61 1umsA2 VAL 163 H 0.02 0.21 0.15 -0.55 8.24 8.08 1umsA2 VAL 163 HA 0.14 0.18 0.94 -0.75 4.13 4.63 1umsA2 VAL 163 HB 0.10 -0.11 0.23 -0.04 2.12 2.29 1umsA2 VAL 163 HG13 0.08 0.05 -0.00 -0.04 0.97 1.06 1umsA2 VAL 163 HG23 0.01 0.04 0.07 -0.04 0.95 1.03 1umsA2 LEU 164 H 0.16 0.12 0.18 -0.55 8.37 8.28 1umsA2 LEU 164 HA 0.17 0.08 0.76 -0.75 4.35 4.61 1umsA2 LEU 164 HB2 0.44 -0.16 -0.13 -0.04 1.64 1.75 1umsA2 LEU 164 HB3 0.49 0.21 -0.23 -0.04 1.64 2.08 1umsA2 LEU 164 HG 0.53 -0.02 -0.16 -0.04 1.64 1.94 1umsA2 LEU 164 HD13 0.33 0.06 -0.29 -0.04 0.93 0.99 1umsA2 LEU 164 HD23 0.16 -0.03 0.11 -0.04 0.89 1.10 1umsA2 ALA 165 H 0.13 0.01 0.19 -0.55 8.40 8.19 1umsA2 ALA 165 HA 0.42 0.38 0.69 -0.75 4.34 5.08 1umsA2 ALA 165 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1umsA2 HIS 166 H 0.48 0.59 0.17 -0.55 8.41 9.10 1umsA2 HIS 166 HA 0.26 0.19 0.98 -0.75 4.63 5.30 1umsA2 HIS 166 HB2 0.21 -0.23 0.10 -0.04 3.26 3.30 1umsA2 HIS 166 HB3 0.17 -0.03 -0.24 -0.04 3.20 3.05 1umsA2 HIS 166 HD2 0.10 0.34 0.10 -0.04 6.97 7.46 1umsA2 HIS 166 HE1 -0.02 -0.05 -0.07 -0.04 7.75 7.57 1umsA2 ALA 167 H 0.02 0.28 -0.19 -0.55 8.40 7.97 1umsA2 ALA 167 HA -0.36 0.17 0.63 -0.75 4.34 4.02 1umsA2 ALA 167 HB3 -0.14 -0.01 -0.03 -0.04 1.41 1.20 1umsA2 TYR 168 H -0.59 0.68 0.15 -0.55 8.29 7.98 1umsA2 TYR 168 HA -0.12 -0.05 0.44 -0.75 4.56 4.07 1umsA2 TYR 168 HB2 -0.03 0.03 -0.06 -0.04 3.06 2.96 1umsA2 TYR 168 HB3 -0.44 0.07 0.07 -0.04 2.98 2.64 1umsA2 TYR 168 HD2 -0.13 0.09 -0.44 -0.04 7.15 6.62 1umsA2 TYR 168 HE2 -0.03 -0.07 -0.13 -0.04 6.85 6.58 1umsA2 ALA 169 H 0.07 0.02 0.06 -0.55 8.40 8.00 1umsA2 ALA 169 HA -0.04 0.29 0.36 -0.75 4.34 4.19 1umsA2 ALA 169 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 1umsA2 PRO 170 HA 0.23 0.12 0.57 -0.51 4.44 4.85 1umsA2 PRO 170 HB2 -0.12 -0.09 0.18 -0.04 2.28 2.21 1umsA2 PRO 170 HB3 0.17 -0.01 -0.23 -0.04 2.02 1.91 1umsA2 PRO 170 HG2 -0.17 -0.11 0.22 -0.04 2.03 1.92 1umsA2 PRO 170 HG3 -0.12 0.28 0.27 -0.04 2.03 2.41 1umsA2 PRO 170 HD2 -0.08 0.00 0.07 -0.04 3.68 3.63 1umsA2 PRO 170 HD3 -0.11 0.25 0.33 -0.04 3.65 4.07 1umsA2 GLY 171 H -0.12 0.06 0.13 -0.55 8.43 7.96 1umsA2 GLY 171 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 1umsA2 GLY 171 HA3 -0.09 -0.01 0.34 -0.51 4.01 3.75 1umsA2 PRO 172 HA 0.06 -0.09 0.47 -0.51 4.44 4.37 1umsA2 PRO 172 HB2 0.12 0.04 -0.14 -0.04 2.28 2.25 1umsA2 PRO 172 HB3 0.08 -0.03 -0.00 -0.04 2.02 2.02 1umsA2 PRO 172 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 1umsA2 PRO 172 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 1umsA2 PRO 172 HD2 -0.02 0.07 -0.23 -0.04 3.68 3.45 1umsA2 PRO 172 HD3 -0.05 0.05 0.07 -0.04 3.65 3.68 1umsA2 GLY 173 H 0.12 0.01 0.18 -0.55 8.43 8.20 1umsA2 GLY 173 HA2 0.28 -0.06 0.31 -0.51 4.01 4.02 1umsA2 GLY 173 HA3 0.19 0.23 0.67 -0.51 4.01 4.59 1umsA2 ILE 174 H 0.04 0.08 0.05 -0.55 8.25 7.87 1umsA2 ILE 174 HA 0.02 0.05 0.57 -0.75 4.18 4.07 1umsA2 ILE 174 HB -0.06 0.02 -0.00 -0.04 1.89 1.81 1umsA2 ILE 174 HG12 -0.04 -0.04 0.09 -0.04 1.49 1.46 1umsA2 ILE 174 HG13 -0.11 0.03 0.18 -0.04 1.21 1.26 1umsA2 ILE 174 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.88 1umsA2 ILE 174 HD13 -0.21 -0.02 -0.01 -0.04 0.88 0.59 1umsA2 ASN 175 H 0.05 0.20 0.11 -0.55 8.53 8.35 1umsA2 ASN 175 HA 0.13 0.39 -0.09 -0.75 4.76 4.44 1umsA2 ASN 175 HB2 0.50 -0.04 -0.11 -0.04 2.88 3.19 1umsA2 ASN 175 HB3 0.18 0.04 0.08 -0.04 2.79 3.04 1umsA2 ASN 175 HD21 0.35 -0.02 -0.01 -0.04 7.03 7.32 1umsA2 ASN 175 HD22 0.08 -0.14 -0.09 -0.04 7.74 7.54 1umsA2 GLY 176 H 0.09 0.80 0.29 -0.55 8.43 9.07 1umsA2 GLY 176 HA2 0.04 0.03 0.41 -0.51 4.01 3.98 1umsA2 GLY 176 HA3 0.01 0.05 0.93 -0.51 4.01 4.49 1umsA2 ASP 177 H -0.15 0.62 0.25 -0.55 8.40 8.57 1umsA2 ASP 177 HA -0.21 0.24 0.74 -0.75 4.63 4.64 1umsA2 ASP 177 HB2 -0.21 -0.24 0.19 -0.04 2.71 2.40 1umsA2 ASP 177 HB3 -0.95 0.11 0.28 -0.04 2.70 2.09 1umsA2 ALA 178 H -0.29 0.43 0.33 -0.55 8.40 8.33 1umsA2 ALA 178 HA -0.09 0.02 0.50 -0.75 4.34 4.01 1umsA2 ALA 178 HB3 -0.04 0.04 -0.18 -0.04 1.41 1.19 1umsA2 HIS 179 H 0.28 0.29 -0.12 -0.55 8.41 8.31 1umsA2 HIS 179 HA -0.19 0.29 0.96 -0.75 4.63 4.93 1umsA2 HIS 179 HB2 0.14 -0.09 -0.01 -0.04 3.26 3.27 1umsA2 HIS 179 HB3 0.04 -0.02 -0.18 -0.04 3.20 3.00 1umsA2 HIS 179 HD2 -0.17 0.19 0.05 -0.04 6.97 7.00 1umsA2 HIS 179 HE1 0.23 0.05 -0.09 -0.04 7.75 7.89 1umsA2 PHE 180 H -0.00 0.43 0.29 -0.55 8.34 8.50 1umsA2 PHE 180 HA 0.08 0.05 0.57 -0.75 4.62 4.57 1umsA2 PHE 180 HB2 -0.27 -0.01 0.08 -0.04 3.15 2.90 1umsA2 PHE 180 HB3 -0.49 -0.06 -0.06 -0.04 3.06 2.41 1umsA2 PHE 180 HD2 -0.18 0.01 -0.42 -0.04 7.28 6.65 1umsA2 PHE 180 HE2 -0.16 0.02 -0.19 -0.04 7.38 7.00 1umsA2 PHE 180 HZ -0.15 0.14 -0.30 -0.04 7.32 6.97 1umsA2 ASP 181 H 0.47 0.17 0.08 -0.55 8.40 8.57 1umsA2 ASP 181 HA 0.23 0.12 0.45 -0.75 4.63 4.67 1umsA2 ASP 181 HB2 0.51 -0.01 0.17 -0.04 2.71 3.34 1umsA2 ASP 181 HB3 0.13 -0.17 0.06 -0.04 2.70 2.68 1umsA2 ASP 182 H 0.23 0.40 0.27 -0.55 8.40 8.75 1umsA2 ASP 182 HA 0.26 0.03 0.48 -0.75 4.63 4.64 1umsA2 ASP 182 HB2 0.06 0.07 0.09 -0.04 2.71 2.89 1umsA2 ASP 182 HB3 0.08 -0.12 0.12 -0.04 2.70 2.75 1umsA2 ASP 183 H 0.15 -0.19 -0.58 -0.55 8.40 7.23 1umsA2 ASP 183 HA 0.06 0.12 0.32 -0.75 4.63 4.38 1umsA2 ASP 183 HB2 0.08 -0.23 0.03 -0.04 2.71 2.54 1umsA2 ASP 183 HB3 0.04 -0.06 -0.12 -0.04 2.70 2.52 1umsA2 GLU 184 H -0.11 0.41 -0.26 -0.55 8.60 8.09 1umsA2 GLU 184 HA -0.31 0.05 0.17 -0.75 4.29 3.45 1umsA2 GLU 184 HB2 -1.14 0.25 0.03 -0.04 2.09 1.19 1umsA2 GLU 184 HB3 -1.88 -0.14 -0.06 -0.04 1.99 -0.13 1umsA2 GLU 184 HG2 -1.77 -0.01 -0.14 -0.04 2.34 0.38 1umsA2 GLU 184 HG3 -0.66 -0.21 -0.08 -0.04 2.34 1.35 1umsA2 GLN 185 H -0.60 0.03 -0.21 -0.55 8.47 7.14 1umsA2 GLN 185 HA -0.10 0.14 0.50 -0.75 4.36 4.15 1umsA2 GLN 185 HB2 -0.14 -0.09 0.09 -0.04 2.15 1.97 1umsA2 GLN 185 HB3 -0.07 0.06 0.14 -0.04 2.02 2.11 1umsA2 GLN 185 HG2 -0.04 0.07 0.11 -0.04 2.40 2.50 1umsA2 GLN 185 HG3 -0.09 0.09 -0.29 -0.04 2.39 2.06 1umsA2 GLN 185 HE21 -0.08 -0.06 -0.02 -0.04 6.97 6.77 1umsA2 GLN 185 HE22 -0.04 0.00 0.00 -0.04 7.69 7.61 1umsA2 TRP 186 H -0.30 0.10 -0.08 -0.55 7.97 7.14 1umsA2 TRP 186 HA 0.01 0.10 0.39 -0.75 4.62 4.36 1umsA2 TRP 186 HB2 0.03 -0.16 0.16 -0.04 3.23 3.22 1umsA2 TRP 186 HB3 0.03 -0.07 0.14 -0.04 3.23 3.29 1umsA2 TRP 186 HD1 -0.00 0.04 -0.04 -0.04 7.22 7.17 1umsA2 TRP 186 HE1 0.02 0.24 -0.33 -0.04 10.20 10.08 1umsA2 TRP 186 HE3 0.03 -0.02 -0.27 -0.04 7.59 7.28 1umsA2 TRP 186 HZ2 0.05 -0.09 -0.11 -0.04 7.44 7.25 1umsA2 TRP 186 HZ3 0.05 0.02 -0.66 -0.04 7.13 6.50 1umsA2 TRP 186 HH2 0.01 0.09 -0.27 -0.04 7.19 6.98 1umsA2 THR 187 H 0.16 0.56 0.55 -0.55 8.28 9.00 1umsA2 THR 187 HA 0.03 0.13 0.76 -0.75 4.39 4.55 1umsA2 THR 187 HB -0.07 0.32 0.00 -0.04 4.32 4.53 1umsA2 THR 187 HG23 -0.24 -0.14 -0.05 -0.04 1.22 0.74 1umsA2 LYS 188 H -0.03 0.19 0.03 -0.55 8.42 8.05 1umsA2 LYS 188 HA -0.15 0.05 0.48 -0.75 4.32 3.95 1umsA2 LYS 188 HB2 -0.01 -0.02 -0.10 -0.04 1.87 1.70 1umsA2 LYS 188 HB3 -0.01 0.01 0.15 -0.04 1.79 1.91 1umsA2 LYS 188 HG2 -0.04 0.11 -0.04 -0.04 1.46 1.45 1umsA2 LYS 188 HG3 -0.11 0.00 -0.06 -0.04 1.46 1.25 1umsA2 LYS 188 HD2 0.04 -0.08 0.01 -0.04 1.69 1.62 1umsA2 LYS 188 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1umsA2 LYS 188 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1umsA2 LYS 188 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1umsA2 ASP 189 H -0.11 0.17 -0.34 -0.55 8.40 7.57 1umsA2 ASP 189 HA -0.05 0.25 0.67 -0.75 4.63 4.74 1umsA2 ASP 189 HB2 -0.08 -0.19 0.04 -0.04 2.71 2.44 1umsA2 ASP 189 HB3 -0.06 0.11 0.12 -0.04 2.70 2.83 1umsA2 THR 190 H -0.08 0.11 0.08 -0.55 8.28 7.85 1umsA2 THR 190 HA -0.07 0.19 0.57 -0.75 4.39 4.32 1umsA2 THR 190 HB -0.07 -0.10 0.09 -0.04 4.32 4.20 1umsA2 THR 190 HG23 -0.08 0.02 -0.02 -0.04 1.22 1.10 1umsA2 THR 191 H -0.14 -0.17 -0.49 -0.55 8.28 6.93 1umsA2 THR 191 HA -0.42 0.10 0.23 -0.75 4.39 3.55 1umsA2 THR 191 HB -0.58 0.35 0.31 -0.04 4.32 4.36 1umsA2 THR 191 HG23 -0.03 0.05 -0.19 -0.04 1.22 1.01 1umsA2 GLY 192 H -0.11 0.36 -0.00 -0.55 8.43 8.13 1umsA2 GLY 192 HA2 -0.10 0.13 0.42 -0.51 4.01 3.95 1umsA2 GLY 192 HA3 -0.14 0.11 0.70 -0.51 4.01 4.17 1umsA2 THR 193 H -0.21 0.33 0.06 -0.55 8.28 7.92 1umsA2 THR 193 HA 0.06 0.22 0.58 -0.75 4.39 4.50 1umsA2 THR 193 HB -1.39 -0.03 -0.15 -0.04 4.32 2.71 1umsA2 THR 193 HG23 -0.20 0.08 -0.41 -0.04 1.22 0.64 1umsA2 ASN 194 H 0.32 0.16 0.14 -0.55 8.53 8.61 1umsA2 ASN 194 HA 0.52 0.07 1.10 -0.75 4.76 5.69 1umsA2 ASN 194 HB2 0.51 -0.21 0.14 -0.04 2.88 3.28 1umsA2 ASN 194 HB3 0.22 0.07 0.22 -0.04 2.79 3.26 1umsA2 ASN 194 HD21 0.11 -0.03 0.06 -0.04 7.03 7.12 1umsA2 ASN 194 HD22 -0.22 0.06 0.07 -0.04 7.74 7.61 1umsA2 LEU 195 H 0.33 0.26 0.16 -0.55 8.37 8.56 1umsA2 LEU 195 HA -1.03 0.04 0.27 -0.75 4.35 2.88 1umsA2 LEU 195 HB2 -0.41 -0.01 0.15 -0.04 1.64 1.33 1umsA2 LEU 195 HB3 -0.18 0.07 0.15 -0.04 1.64 1.63 1umsA2 LEU 195 HG -0.41 0.01 0.06 -0.04 1.64 1.26 1umsA2 LEU 195 HD13 -0.19 0.04 0.04 -0.04 0.93 0.77 1umsA2 LEU 195 HD23 -1.81 -0.00 -0.06 -0.04 0.89 -1.03 1umsA2 PHE 196 H 0.27 0.02 -0.56 -0.55 8.34 7.52 1umsA2 PHE 196 HA -0.06 0.10 0.22 -0.75 4.62 4.13 1umsA2 PHE 196 HB2 0.18 0.01 0.12 -0.04 3.15 3.42 1umsA2 PHE 196 HB3 0.26 -0.10 0.14 -0.04 3.06 3.31 1umsA2 PHE 196 HD2 0.03 -0.05 -0.17 -0.04 7.28 7.05 1umsA2 PHE 196 HE2 -0.25 -0.01 0.03 -0.04 7.38 7.10 1umsA2 PHE 196 HZ -0.34 -0.03 -0.09 -0.04 7.32 6.82 1umsA2 LEU 197 H 0.19 0.19 0.04 -0.55 8.37 8.24 1umsA2 LEU 197 HA 0.10 0.01 0.44 -0.75 4.35 4.14 1umsA2 LEU 197 HB2 -0.80 -0.00 0.17 -0.04 1.64 0.96 1umsA2 LEU 197 HB3 -0.13 0.07 -0.03 -0.04 1.64 1.51 1umsA2 LEU 197 HG -0.05 -0.06 0.08 -0.04 1.64 1.57 1umsA2 LEU 197 HD13 -1.11 0.01 0.09 -0.04 0.93 -0.12 1umsA2 LEU 197 HD23 -0.15 0.04 0.03 -0.04 0.89 0.77 1umsA2 VAL 198 H -0.13 0.21 -0.19 -0.55 8.24 7.58 1umsA2 VAL 198 HA -0.22 0.03 0.41 -0.75 4.13 3.60 1umsA2 VAL 198 HB -2.47 0.06 -0.16 -0.04 2.12 -0.50 1umsA2 VAL 198 HG13 -0.25 -0.03 -0.00 -0.04 0.97 0.65 1umsA2 VAL 198 HG23 -1.18 0.03 -0.06 -0.04 0.95 -0.30 1umsA2 ALA 199 H -0.39 0.23 -0.64 -0.55 8.40 7.05 1umsA2 ALA 199 HA 0.07 0.02 0.39 -0.75 4.34 4.07 1umsA2 ALA 199 HB3 -0.22 0.03 0.12 -0.04 1.41 1.29 1umsA2 ALA 200 H 0.03 0.49 0.10 -0.55 8.40 8.48 1umsA2 ALA 200 HA 0.40 -0.04 0.37 -0.75 4.34 4.32 1umsA2 ALA 200 HB3 0.26 -0.00 0.09 -0.04 1.41 1.72 1umsA2 HIS 201 H 0.19 0.53 0.03 -0.55 8.41 8.61 1umsA2 HIS 201 HA 0.13 -0.03 0.38 -0.75 4.63 4.37 1umsA2 HIS 201 HB2 -0.01 0.04 0.07 -0.04 3.26 3.32 1umsA2 HIS 201 HB3 -0.06 0.05 0.05 -0.04 3.20 3.20 1umsA2 HIS 201 HD2 0.05 -0.09 -0.03 -0.04 6.97 6.85 1umsA2 HIS 201 HE1 -0.13 0.00 0.01 -0.04 7.75 7.59 1umsA2 GLU 202 H 0.00 0.57 -0.33 -0.55 8.60 8.30 1umsA2 GLU 202 HA 0.04 -0.02 0.47 -0.75 4.29 4.03 1umsA2 GLU 202 HB2 0.19 0.23 0.09 -0.04 2.09 2.56 1umsA2 GLU 202 HB3 0.05 0.01 -0.09 -0.04 1.99 1.92 1umsA2 GLU 202 HG2 0.12 -0.14 -0.08 -0.04 2.34 2.20 1umsA2 GLU 202 HG3 -0.11 0.04 -0.10 -0.04 2.34 2.13 1umsA2 ILE 203 H 0.04 0.52 0.05 -0.55 8.25 8.31 1umsA2 ILE 203 HA -0.26 0.08 0.46 -0.75 4.18 3.71 1umsA2 ILE 203 HB -0.53 0.00 0.02 -0.04 1.89 1.33 1umsA2 ILE 203 HG12 -0.08 -0.04 -0.57 -0.04 1.49 0.76 1umsA2 ILE 203 HG13 -0.43 -0.10 -0.19 -0.04 1.21 0.45 1umsA2 ILE 203 HG23 -1.25 -0.01 -0.10 -0.04 0.93 -0.46 1umsA2 ILE 203 HD13 -0.31 -0.00 -0.13 -0.04 0.88 0.39 1umsA2 GLY 204 H 0.24 0.53 -0.19 -0.55 8.43 8.46 1umsA2 GLY 204 HA2 0.27 -0.03 0.39 -0.51 4.01 4.13 1umsA2 GLY 204 HA3 0.61 0.08 0.19 -0.51 4.01 4.38 1umsA2 HIS 205 H 0.25 0.15 -0.06 -0.55 8.41 8.20 1umsA2 HIS 205 HA 0.34 -0.04 0.26 -0.75 4.63 4.43 1umsA2 HIS 205 HB2 -0.11 0.08 -0.13 -0.04 3.26 3.06 1umsA2 HIS 205 HB3 -0.02 0.04 -0.13 -0.04 3.20 3.04 1umsA2 HIS 205 HD2 0.16 -0.10 -0.03 -0.04 6.97 6.96 1umsA2 HIS 205 HE1 0.09 0.08 -0.07 -0.04 7.75 7.81 1umsA2 SER 206 H 0.09 0.49 -0.45 -0.55 8.46 8.04 1umsA2 SER 206 HA 0.07 0.04 -0.02 -0.75 4.49 3.83 1umsA2 SER 206 HB2 0.02 0.03 0.05 -0.04 3.95 4.02 1umsA2 SER 206 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 1umsA2 LEU 207 H 0.08 0.22 -0.11 -0.55 8.37 8.01 1umsA2 LEU 207 HA 0.13 -0.01 0.35 -0.75 4.35 4.06 1umsA2 LEU 207 HB2 0.14 -0.16 0.22 -0.04 1.64 1.80 1umsA2 LEU 207 HB3 0.14 -0.03 0.06 -0.04 1.64 1.77 1umsA2 LEU 207 HG 0.03 0.13 0.15 -0.04 1.64 1.91 1umsA2 LEU 207 HD13 -0.28 -0.04 -0.04 -0.04 0.93 0.53 1umsA2 LEU 207 HD23 0.27 -0.01 0.05 -0.04 0.89 1.15 1umsA2 GLY 208 H 0.09 0.14 0.06 -0.55 8.43 8.18 1umsA2 GLY 208 HA2 -0.23 0.17 0.26 -0.51 4.01 3.71 1umsA2 GLY 208 HA3 -0.30 0.10 0.71 -0.51 4.01 4.00 1umsA2 LEU 209 H 0.17 0.01 0.09 -0.55 8.37 8.10 1umsA2 LEU 209 HA 0.13 0.33 0.42 -0.75 4.35 4.47 1umsA2 LEU 209 HB2 0.25 -0.09 -0.59 -0.04 1.64 1.16 1umsA2 LEU 209 HB3 0.28 -0.03 0.02 -0.04 1.64 1.86 1umsA2 LEU 209 HG 0.27 -0.04 -0.46 -0.04 1.64 1.37 1umsA2 LEU 209 HD13 0.06 -0.07 -0.05 -0.04 0.93 0.82 1umsA2 LEU 209 HD23 0.56 0.04 -0.10 -0.04 0.89 1.35 1umsA2 PHE 210 H 0.22 -0.03 -0.99 -0.55 8.34 6.99 1umsA2 PHE 210 HA 0.35 -0.17 0.16 -0.75 4.62 4.20 1umsA2 PHE 210 HB2 -0.05 0.03 -0.05 -0.04 3.15 3.05 1umsA2 PHE 210 HB3 -0.10 0.34 -0.04 -0.04 3.06 3.22 1umsA2 PHE 210 HD2 -0.29 0.11 -0.11 -0.04 7.28 6.95 1umsA2 PHE 210 HE2 -0.32 -0.06 -0.03 -0.04 7.38 6.93 1umsA2 PHE 210 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 1umsA2 HIS 211 H 0.22 -0.03 0.05 -0.55 8.41 8.10 1umsA2 HIS 211 HA 0.05 -0.06 0.42 -0.75 4.63 4.29 1umsA2 HIS 211 HB2 0.30 0.19 -0.17 -0.04 3.26 3.54 1umsA2 HIS 211 HB3 0.12 0.01 -0.01 -0.04 3.20 3.27 1umsA2 HIS 211 HD2 -1.23 -0.08 -0.07 -0.04 6.97 5.55 1umsA2 HIS 211 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.74 1umsA2 SER 212 H 0.02 0.32 0.22 -0.55 8.46 8.47 1umsA2 SER 212 HA 0.09 0.19 0.46 -0.75 4.49 4.48 1umsA2 SER 212 HB2 0.16 0.30 -0.32 -0.04 3.95 4.06 1umsA2 SER 212 HB3 0.07 -0.27 -0.12 -0.04 3.93 3.57 1umsA2 ALA 213 H 0.02 0.16 0.00 -0.55 8.40 8.05 1umsA2 ALA 213 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 1umsA2 ALA 213 HB3 -0.04 0.08 0.06 -0.04 1.41 1.46 1umsA2 ASN 214 H 0.03 0.10 0.01 -0.55 8.53 8.13 1umsA2 ASN 214 HA 0.00 0.19 0.59 -0.75 4.76 4.79 1umsA2 ASN 214 HB2 0.01 0.16 -0.08 -0.04 2.88 2.92 1umsA2 ASN 214 HB3 0.01 -0.31 0.11 -0.04 2.79 2.55 1umsA2 ASN 214 HD21 -0.01 -0.16 -0.01 -0.04 7.03 6.80 1umsA2 ASN 214 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 1umsA2 THR 215 H 0.00 -0.11 0.10 -0.55 8.28 7.73 1umsA2 THR 215 HA -0.02 0.25 0.69 -0.75 4.39 4.55 1umsA2 THR 215 HB -0.03 0.06 0.07 -0.04 4.32 4.37 1umsA2 THR 215 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.05 1umsA2 GLU 216 H -0.12 0.24 0.03 -0.55 8.60 8.21 1umsA2 GLU 216 HA -0.22 0.11 0.92 -0.75 4.29 4.34 1umsA2 GLU 216 HB2 -0.31 -0.11 0.11 -0.04 2.09 1.74 1umsA2 GLU 216 HB3 -0.38 0.13 0.37 -0.04 1.99 2.07 1umsA2 GLU 216 HG2 -1.38 0.05 0.26 -0.04 2.34 1.24 1umsA2 GLU 216 HG3 -1.01 -0.08 0.09 -0.04 2.34 1.30 1umsA2 ALA 217 H 0.02 0.05 -0.43 -0.55 8.40 7.49 1umsA2 ALA 217 HA -0.06 0.19 -0.04 -0.75 4.34 3.67 1umsA2 ALA 217 HB3 0.03 -0.05 -0.02 -0.04 1.41 1.32 1umsA2 LEU 218 H -0.00 -0.16 0.18 -0.55 8.37 7.84 1umsA2 LEU 218 HA 0.02 0.20 0.54 -0.75 4.35 4.36 1umsA2 LEU 218 HB2 0.06 -0.22 0.11 -0.04 1.64 1.54 1umsA2 LEU 218 HB3 0.16 0.13 -0.17 -0.04 1.64 1.73 1umsA2 LEU 218 HG 0.21 -0.04 -0.16 -0.04 1.64 1.62 1umsA2 LEU 218 HD13 0.16 -0.00 -0.06 -0.04 0.93 0.99 1umsA2 LEU 218 HD23 0.24 0.03 -0.13 -0.04 0.89 0.98 1umsA2 MET 219 H 0.03 -0.25 -0.20 -0.55 8.47 7.49 1umsA2 MET 219 HA -0.11 0.20 0.43 -0.75 4.52 4.28 1umsA2 MET 219 HB2 0.05 -0.25 -0.07 -0.04 2.15 1.83 1umsA2 MET 219 HB3 -0.01 0.10 0.00 -0.04 2.03 2.08 1umsA2 MET 219 HG2 0.17 0.28 -0.37 -0.04 2.63 2.67 1umsA2 MET 219 HG3 0.02 -0.03 0.01 -0.04 2.56 2.52 1umsA2 MET 219 HE3 0.27 0.06 -0.21 -0.04 2.10 2.18 1umsA2 TYR 220 H 0.06 0.00 -0.71 -0.55 8.29 7.09 1umsA2 TYR 220 HA -0.10 0.03 0.37 -0.75 4.56 4.11 1umsA2 TYR 220 HB2 -0.13 -0.22 0.02 -0.04 3.06 2.68 1umsA2 TYR 220 HB3 -0.15 0.13 -0.04 -0.04 2.98 2.89 1umsA2 TYR 220 HD2 -0.12 -0.03 -0.10 -0.04 7.15 6.87 1umsA2 TYR 220 HE2 -0.12 -0.07 -0.04 -0.04 6.85 6.58 1umsA2 PRO 221 HA -0.25 0.07 0.40 -0.51 4.44 4.14 1umsA2 PRO 221 HB2 -0.54 -0.06 -0.02 -0.04 2.28 1.61 1umsA2 PRO 221 HB3 -0.24 0.01 0.01 -0.04 2.02 1.76 1umsA2 PRO 221 HG2 -0.66 0.04 0.08 -0.04 2.03 1.44 1umsA2 PRO 221 HG3 -0.34 0.06 0.13 -0.04 2.03 1.83 1umsA2 PRO 221 HD2 -1.63 0.08 0.23 -0.04 3.68 2.32 1umsA2 PRO 221 HD3 -0.43 0.17 0.24 -0.04 3.65 3.59 1umsA2 LEU 222 H 0.09 0.14 -0.44 -0.55 8.37 7.61 1umsA2 LEU 222 HA 0.01 0.18 0.56 -0.75 4.35 4.35 1umsA2 LEU 222 HB2 0.03 0.19 -0.34 -0.04 1.64 1.47 1umsA2 LEU 222 HB3 0.17 0.01 -0.16 -0.04 1.64 1.62 1umsA2 LEU 222 HG 0.06 0.09 -0.03 -0.04 1.64 1.72 1umsA2 LEU 222 HD13 0.14 0.05 -0.15 -0.04 0.93 0.93 1umsA2 LEU 222 HD23 0.09 0.09 0.06 -0.04 0.89 1.09 1umsA2 TYR 223 H 0.21 0.24 0.05 -0.55 8.29 8.24 1umsA2 TYR 223 HA 0.04 0.12 0.71 -0.75 4.56 4.68 1umsA2 TYR 223 HB2 0.07 0.01 0.13 -0.04 3.06 3.23 1umsA2 TYR 223 HB3 0.06 0.07 0.18 -0.04 2.98 3.25 1umsA2 TYR 223 HD2 0.08 -0.02 0.04 -0.04 7.15 7.20 1umsA2 TYR 223 HE2 0.07 -0.00 0.10 -0.04 6.85 6.97 1umsA2 HIS 224 H 0.24 0.36 -0.96 -0.55 8.41 7.51 1umsA2 HIS 224 HA 0.03 0.16 0.46 -0.75 4.63 4.52 1umsA2 HIS 224 HB2 0.08 0.03 -0.08 -0.04 3.26 3.25 1umsA2 HIS 224 HB3 0.23 -0.04 -0.09 -0.04 3.20 3.25 1umsA2 HIS 224 HD2 0.18 -0.01 -0.02 -0.04 6.97 7.07 1umsA2 HIS 224 HE1 -0.07 0.01 -0.01 -0.04 7.75 7.63 1umsA2 SER 225 H 0.01 0.01 -0.11 -0.55 8.46 7.82 1umsA2 SER 225 HA -0.33 0.10 0.40 -0.75 4.49 3.91 1umsA2 SER 225 HB2 -0.16 0.09 0.23 -0.04 3.95 4.08 1umsA2 SER 225 HB3 -0.32 -0.03 0.18 -0.04 3.93 3.72 1umsA2 LEU 226 H -0.25 -0.03 -0.01 -0.55 8.37 7.54 1umsA2 LEU 226 HA -0.25 0.02 0.25 -0.75 4.35 3.62 1umsA2 LEU 226 HB2 -0.37 -0.09 0.12 -0.04 1.64 1.26 1umsA2 LEU 226 HB3 -0.37 0.18 0.46 -0.04 1.64 1.87 1umsA2 LEU 226 HG -0.59 0.10 -0.45 -0.04 1.64 0.65 1umsA2 LEU 226 HD13 -1.57 -0.12 -0.29 -0.04 0.93 -1.08 1umsA2 LEU 226 HD23 -0.34 0.02 0.11 -0.04 0.89 0.64 1umsA2 THR 227 H -0.21 0.23 -0.04 -0.55 8.28 7.71 1umsA2 THR 227 HA -0.21 0.07 0.46 -0.75 4.39 3.96 1umsA2 THR 227 HB -0.08 0.02 0.17 -0.04 4.32 4.39 1umsA2 THR 227 HG23 -0.37 0.02 0.08 -0.04 1.22 0.91 1umsA2 ASP 228 H -0.16 0.23 -0.17 -0.55 8.40 7.75 1umsA2 ASP 228 HA 0.04 0.22 0.68 -0.75 4.63 4.81 1umsA2 ASP 228 HB2 -0.05 0.02 -0.03 -0.04 2.71 2.60 1umsA2 ASP 228 HB3 -0.05 0.13 0.12 -0.04 2.70 2.85 1umsA2 LEU 229 H 0.18 0.24 -0.28 -0.55 8.37 7.97 1umsA2 LEU 229 HA 0.18 -0.05 0.44 -0.75 4.35 4.16 1umsA2 LEU 229 HB2 0.17 -0.05 -0.02 -0.04 1.64 1.70 1umsA2 LEU 229 HB3 0.19 0.08 0.11 -0.04 1.64 1.97 1umsA2 LEU 229 HG 0.02 -0.10 -0.61 -0.04 1.64 0.90 1umsA2 LEU 229 HD13 -0.05 -0.05 -0.14 -0.04 0.93 0.65 1umsA2 LEU 229 HD23 -0.86 0.01 -0.04 -0.04 0.89 -0.05 1umsA2 THR 230 H 0.11 0.14 0.26 -0.55 8.28 8.24 1umsA2 THR 230 HA 0.04 0.12 0.38 -0.75 4.39 4.18 1umsA2 THR 230 HB 0.04 0.08 -0.10 -0.04 4.32 4.31 1umsA2 THR 230 HG23 0.04 0.00 -0.23 -0.04 1.22 0.99 1umsA2 ARG 231 H 0.08 0.26 0.08 -0.55 8.46 8.32 1umsA2 ARG 231 HA 0.04 0.06 0.46 -0.75 4.34 4.15 1umsA2 ARG 231 HB2 0.02 0.12 -0.04 -0.04 1.90 1.97 1umsA2 ARG 231 HB3 0.02 0.01 0.12 -0.04 1.80 1.90 1umsA2 ARG 231 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 1umsA2 ARG 231 HG3 0.02 0.04 0.05 -0.04 1.67 1.74 1umsA2 ARG 231 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1umsA2 ARG 231 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 1umsA2 PHE 232 H 0.14 0.08 0.06 -0.55 8.34 8.07 1umsA2 PHE 232 HA -0.08 0.09 0.25 -0.75 4.62 4.12 1umsA2 PHE 232 HB2 -0.06 -0.05 0.05 -0.04 3.15 3.04 1umsA2 PHE 232 HB3 -0.14 -0.06 -0.13 -0.04 3.06 2.68 1umsA2 PHE 232 HD2 -0.13 -0.08 -0.43 -0.04 7.28 6.61 1umsA2 PHE 232 HE2 -0.27 -0.06 -0.08 -0.04 7.38 6.93 1umsA2 PHE 232 HZ -0.46 -0.03 -0.01 -0.04 7.32 6.78 1umsA2 ARG 233 H 0.08 -0.03 -0.13 -0.55 8.46 7.82 1umsA2 ARG 233 HA -0.03 -0.03 0.29 -0.75 4.34 3.81 1umsA2 ARG 233 HB2 -0.03 0.01 -0.18 -0.04 1.90 1.66 1umsA2 ARG 233 HB3 -0.07 0.17 0.26 -0.04 1.80 2.12 1umsA2 ARG 233 HG2 -0.05 0.08 -0.06 -0.04 1.67 1.60 1umsA2 ARG 233 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.57 1umsA2 ARG 233 HD2 -0.06 -0.03 0.02 -0.04 3.22 3.11 1umsA2 ARG 233 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1umsA2 LEU 234 H -0.10 0.05 -0.00 -0.55 8.37 7.76 1umsA2 LEU 234 HA -0.05 0.13 0.30 -0.75 4.35 3.97 1umsA2 LEU 234 HB2 -0.27 0.08 0.06 -0.04 1.64 1.47 1umsA2 LEU 234 HB3 -0.22 -0.21 0.17 -0.04 1.64 1.34 1umsA2 LEU 234 HG -0.40 0.02 -0.05 -0.04 1.64 1.17 1umsA2 LEU 234 HD13 -0.30 -0.00 -0.10 -0.04 0.93 0.48 1umsA2 LEU 234 HD23 -1.75 0.03 -0.02 -0.04 0.89 -0.90 1umsA2 SER 235 H -0.04 0.02 0.18 -0.55 8.46 8.07 1umsA2 SER 235 HA -0.01 0.13 0.36 -0.75 4.49 4.21 1umsA2 SER 235 HB2 0.05 0.06 0.15 -0.04 3.95 4.16 1umsA2 SER 235 HB3 0.04 -0.25 0.19 -0.04 3.93 3.88 1umsA2 GLN 236 H 0.02 0.10 0.16 -0.55 8.47 8.21 1umsA2 GLN 236 HA 0.01 0.22 0.63 -0.75 4.36 4.46 1umsA2 GLN 236 HB2 0.00 -0.01 0.11 -0.04 2.15 2.22 1umsA2 GLN 236 HB3 0.02 -0.07 0.09 -0.04 2.02 2.02 1umsA2 GLN 236 HG2 -0.00 0.04 0.09 -0.04 2.40 2.49 1umsA2 GLN 236 HG3 -0.00 0.06 0.02 -0.04 2.39 2.42 1umsA2 GLN 236 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.79 1umsA2 GLN 236 HE22 0.00 0.11 -0.07 -0.04 7.69 7.69 1umsA2 ASP 237 H 0.08 -0.13 -0.13 -0.55 8.40 7.67 1umsA2 ASP 237 HA 0.13 0.21 0.63 -0.75 4.63 4.84 1umsA2 ASP 237 HB2 0.24 -0.12 -0.04 -0.04 2.71 2.75 1umsA2 ASP 237 HB3 0.51 0.22 -0.00 -0.04 2.70 3.39 1umsA2 ASP 238 H 0.07 -0.22 -0.65 -0.55 8.40 7.06 1umsA2 ASP 238 HA 0.09 0.06 0.42 -0.75 4.63 4.44 1umsA2 ASP 238 HB2 -0.15 -0.08 0.03 -0.04 2.71 2.48 1umsA2 ASP 238 HB3 -0.03 -0.23 -0.03 -0.04 2.70 2.37 1umsA2 ILE 239 H 0.01 0.30 -0.28 -0.55 8.25 7.74 1umsA2 ILE 239 HA -0.01 0.04 0.22 -0.75 4.18 3.67 1umsA2 ILE 239 HB 0.01 0.13 0.10 -0.04 1.89 2.08 1umsA2 ILE 239 HG12 0.00 0.02 0.02 -0.04 1.49 1.49 1umsA2 ILE 239 HG13 0.01 0.03 0.00 -0.04 1.21 1.21 1umsA2 ILE 239 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 1umsA2 ILE 239 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 1umsA2 ASN 240 H 0.05 0.17 -0.46 -0.55 8.53 7.74 1umsA2 ASN 240 HA -0.02 0.06 0.25 -0.75 4.76 4.30 1umsA2 ASN 240 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.90 1umsA2 ASN 240 HB3 0.14 0.07 0.06 -0.04 2.79 3.01 1umsA2 ASN 240 HD21 -0.43 0.06 -0.04 -0.04 7.03 6.58 1umsA2 ASN 240 HD22 -0.34 0.00 -0.01 -0.04 7.74 7.36 1umsA2 GLY 241 H 0.12 0.36 -0.35 -0.55 8.43 8.02 1umsA2 GLY 241 HA2 0.24 0.19 0.71 -0.51 4.01 4.64 1umsA2 GLY 241 HA3 0.21 -0.02 0.18 -0.51 4.01 3.87 1umsA2 ILE 242 H 0.10 0.64 0.23 -0.55 8.25 8.67 1umsA2 ILE 242 HA 0.20 -0.01 0.47 -0.75 4.18 4.09 1umsA2 ILE 242 HB 0.01 0.17 -0.12 -0.04 1.89 1.91 1umsA2 ILE 242 HG12 -0.15 -0.12 -0.01 -0.04 1.49 1.17 1umsA2 ILE 242 HG13 0.30 0.05 0.06 -0.04 1.21 1.58 1umsA2 ILE 242 HG23 0.10 0.01 -0.26 -0.04 0.93 0.74 1umsA2 ILE 242 HD13 0.26 0.01 0.05 -0.04 0.88 1.16 1umsA2 GLN 243 H -0.18 0.34 -0.35 -0.55 8.47 7.74 1umsA2 GLN 243 HA -2.51 0.11 0.47 -0.75 4.36 1.68 1umsA2 GLN 243 HB2 -0.44 -0.02 0.12 -0.04 2.15 1.77 1umsA2 GLN 243 HB3 -0.32 0.02 0.09 -0.04 2.02 1.76 1umsA2 GLN 243 HG2 -0.11 -0.06 -0.07 -0.04 2.40 2.12 1umsA2 GLN 243 HG3 -0.13 -0.05 -0.30 -0.04 2.39 1.86 1umsA2 GLN 243 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1umsA2 GLN 243 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1umsA2 SER 244 H -0.15 -0.03 -1.01 -0.55 8.46 6.72 1umsA2 SER 244 HA 0.08 0.27 0.85 -0.75 4.49 4.94 1umsA2 SER 244 HB2 0.16 -0.09 0.10 -0.04 3.95 4.08 1umsA2 SER 244 HB3 0.23 -0.11 0.15 -0.04 3.93 4.15 1umsA2 LEU 245 H 0.09 0.19 0.17 -0.55 8.37 8.27 1umsA2 LEU 245 HA 0.12 0.07 0.54 -0.75 4.35 4.33 1umsA2 LEU 245 HB2 0.22 0.01 0.15 -0.04 1.64 1.99 1umsA2 LEU 245 HB3 0.16 0.03 0.12 -0.04 1.64 1.92 1umsA2 LEU 245 HG 0.20 0.01 0.22 -0.04 1.64 2.02 1umsA2 LEU 245 HD13 0.47 -0.02 0.00 -0.04 0.93 1.34 1umsA2 LEU 245 HD23 0.17 -0.05 -0.03 -0.04 0.89 0.93 1umsA2 TYR 246 H 0.32 0.35 -0.04 -0.55 8.29 8.38 1umsA2 TYR 246 HA 0.05 0.03 0.36 -0.75 4.56 4.24 1umsA2 TYR 246 HB2 0.05 0.02 0.18 -0.04 3.06 3.27 1umsA2 TYR 246 HB3 0.09 -0.15 0.24 -0.04 2.98 3.12 1umsA2 TYR 246 HD2 0.07 0.10 -0.37 -0.04 7.15 6.91 1umsA2 TYR 246 HE2 0.05 0.02 -0.02 -0.04 6.85 6.86 1umsA2 GLY 247 H 0.21 0.33 -1.27 -0.55 8.43 7.15 1umsA2 GLY 247 HA2 0.20 -0.01 0.34 -0.51 4.01 4.03 1umsA2 GLY 247 HA3 0.12 0.07 0.29 -0.51 4.01 3.99 1umsA2 PRO 248 HA 0.04 0.06 0.11 -0.51 4.44 4.13 1umsA2 PRO 248 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 1umsA2 PRO 248 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 1umsA2 PRO 248 HG2 0.04 -0.08 -0.12 -0.04 2.03 1.82 1umsA2 PRO 248 HG3 0.05 0.09 -0.11 -0.04 2.03 2.02 1umsA2 PRO 248 HD2 0.07 0.05 -0.32 -0.04 3.68 3.44 1umsA2 PRO 248 HD3 0.09 0.23 -0.12 -0.04 3.65 3.81