============================================================================= 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 -13.916 -3.821 7.257 -99.200 -91.000 PHE 4 1.000 -18.404 -7.184 4.816 -99.200 -91.000 TRP 10 1.040 -10.817 -0.934 -8.186 -99.200 -91.000 TRP6 10 1.020 -10.578 1.453 -8.235 -99.200 -91.000 HIS 14 0.900 -9.338 -9.603 -14.969 -99.200 -91.000 TYR 17 0.840 2.092 -2.170 -9.396 -99.200 -91.000 TYR 22 0.840 12.282 7.943 -10.314 -99.200 -91.000 TRP 42 1.040 -1.123 -5.720 -0.606 -99.200 -91.000 TRP6 42 1.020 -2.585 -5.569 1.220 -99.200 -91.000 PHE 50 1.000 -3.913 -6.472 -5.915 -99.200 -91.000 TYR 54 0.840 -3.402 -6.043 -15.941 -99.200 -91.000 PHE 64 1.000 6.484 7.726 -5.988 -99.200 -91.000 HIS 69 0.900 1.024 16.160 -0.017 -99.200 -91.000 PHE 72 1.000 -7.207 13.081 1.559 -99.200 -91.000 TYR 73 0.840 -1.778 11.460 9.605 -99.200 -91.000 PHE 75 1.000 5.536 17.390 5.414 -99.200 -91.000 HIS 84 0.900 1.606 11.489 3.824 -99.200 -91.000 TYR 86 0.840 -7.207 8.519 3.770 -99.200 -91.000 HIS 97 0.900 1.231 11.128 0.010 -99.200 -91.000 PHE 98 1.000 3.679 5.397 -1.575 -99.200 -91.000 TRP 104 1.040 10.815 7.304 0.241 -99.200 -91.000 TRP6 104 1.020 9.373 6.533 1.910 -99.200 -91.000 PHE 114 1.000 7.297 -4.288 1.394 -99.200 -91.000 HIS 119 0.900 -0.612 2.497 6.223 -99.200 -91.000 HIS 123 0.900 -5.036 1.972 5.998 -99.200 -91.000 PHE 128 1.000 -10.293 1.549 7.068 -99.200 -91.000 HIS 129 0.900 -6.321 2.762 9.995 -99.200 -91.000 TYR 138 0.840 2.745 -4.344 16.015 -99.200 -91.000 TYR 141 0.840 11.291 -0.410 6.537 -99.200 -91.000 HIS 142 0.900 12.480 -4.041 13.577 -99.200 -91.000 PHE 150 1.000 3.539 -7.716 3.536 -99.200 -91.000 TYR 164 0.840 -12.103 -15.452 -0.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA18 PHE 83 HA -0.22 -0.13 0.20 -0.75 4.62 3.72 1umsA18 PHE 83 HB2 -0.39 -0.16 0.14 -0.04 3.15 2.70 1umsA18 PHE 83 HB3 -0.07 -0.06 0.07 -0.04 3.06 2.95 1umsA18 PHE 83 HD2 -0.18 -0.13 -0.01 -0.04 7.28 6.92 1umsA18 PHE 83 HE2 0.19 0.06 0.03 -0.04 7.38 7.62 1umsA18 PHE 83 HZ 0.15 0.07 -0.01 -0.04 7.32 7.49 1umsA18 ARG 84 H -0.32 -0.05 0.11 -0.55 8.46 7.64 1umsA18 ARG 84 HA -0.38 0.09 0.44 -0.75 4.34 3.73 1umsA18 ARG 84 HB2 -0.43 -0.02 0.17 -0.04 1.90 1.57 1umsA18 ARG 84 HB3 -0.26 -0.07 0.25 -0.04 1.80 1.68 1umsA18 ARG 84 HG2 -0.43 -0.12 0.12 -0.04 1.67 1.20 1umsA18 ARG 84 HG3 -0.14 0.21 0.21 -0.04 1.67 1.90 1umsA18 ARG 84 HD2 -0.18 -0.03 -0.05 -0.04 3.22 2.93 1umsA18 ARG 84 HD3 -0.09 -0.04 -0.10 -0.04 3.22 2.95 1umsA18 THR 85 H -0.36 -0.01 0.15 -0.55 8.28 7.52 1umsA18 THR 85 HA -0.22 -0.07 0.33 -0.75 4.39 3.67 1umsA18 THR 85 HB -0.61 0.21 -0.01 -0.04 4.32 3.87 1umsA18 THR 85 HG23 0.04 -0.05 0.07 -0.04 1.22 1.23 1umsA18 PHE 86 H -0.02 -0.04 0.09 -0.55 8.34 7.82 1umsA18 PHE 86 HA -0.07 -0.16 0.31 -0.75 4.62 3.95 1umsA18 PHE 86 HB2 -0.04 -0.04 0.07 -0.04 3.15 3.10 1umsA18 PHE 86 HB3 -0.09 0.00 -0.04 -0.04 3.06 2.89 1umsA18 PHE 86 HD2 -0.07 -0.01 -0.18 -0.04 7.28 6.98 1umsA18 PHE 86 HE2 0.09 -0.04 -0.03 -0.04 7.38 7.36 1umsA18 PHE 86 HZ 0.03 -0.07 -0.01 -0.04 7.32 7.22 1umsA18 PRO 87 HA 0.17 0.02 0.41 -0.51 4.44 4.53 1umsA18 PRO 87 HB2 0.09 0.04 0.08 -0.04 2.28 2.44 1umsA18 PRO 87 HB3 0.17 0.03 0.12 -0.04 2.02 2.30 1umsA18 PRO 87 HG2 0.05 0.02 -0.01 -0.04 2.03 2.06 1umsA18 PRO 87 HG3 0.11 0.01 0.06 -0.04 2.03 2.17 1umsA18 PRO 87 HD2 -0.02 0.07 0.33 -0.04 3.68 4.02 1umsA18 PRO 87 HD3 0.08 0.17 0.26 -0.04 3.65 4.13 1umsA18 GLY 88 H 0.08 0.19 0.17 -0.55 8.43 8.33 1umsA18 GLY 88 HA2 0.06 0.12 0.36 -0.51 4.01 4.04 1umsA18 GLY 88 HA3 0.03 -0.01 0.34 -0.51 4.01 3.85 1umsA18 ILE 89 H 0.02 -0.19 -0.87 -0.55 8.25 6.67 1umsA18 ILE 89 HA -0.06 -0.05 0.17 -0.75 4.18 3.48 1umsA18 ILE 89 HB 0.04 0.07 -0.18 -0.04 1.89 1.77 1umsA18 ILE 89 HG12 0.06 -0.01 0.00 -0.04 1.49 1.49 1umsA18 ILE 89 HG13 -0.02 -0.02 -0.00 -0.04 1.21 1.13 1umsA18 ILE 89 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.67 1umsA18 ILE 89 HD13 0.04 -0.02 -0.20 -0.04 0.88 0.65 1umsA18 PRO 90 HA -0.13 0.08 -0.01 -0.51 4.44 3.86 1umsA18 PRO 90 HB2 -0.22 -0.01 0.05 -0.04 2.28 2.05 1umsA18 PRO 90 HB3 -0.17 0.07 0.04 -0.04 2.02 1.92 1umsA18 PRO 90 HG2 -0.30 -0.10 0.18 -0.04 2.03 1.77 1umsA18 PRO 90 HG3 -0.20 0.06 0.08 -0.04 2.03 1.93 1umsA18 PRO 90 HD2 -0.16 0.07 0.11 -0.04 3.68 3.66 1umsA18 PRO 90 HD3 -0.16 0.17 0.07 -0.04 3.65 3.70 1umsA18 LYS 91 H -0.40 0.05 0.14 -0.55 8.42 7.65 1umsA18 LYS 91 HA -0.38 0.01 0.50 -0.75 4.32 3.70 1umsA18 LYS 91 HB2 -0.95 -0.02 0.16 -0.04 1.87 1.03 1umsA18 LYS 91 HB3 -2.48 0.03 -0.05 -0.04 1.79 -0.74 1umsA18 LYS 91 HG2 -0.42 0.01 0.01 -0.04 1.46 1.02 1umsA18 LYS 91 HG3 -0.66 -0.02 0.03 -0.04 1.46 0.77 1umsA18 LYS 91 HD2 -0.26 0.04 0.03 -0.04 1.69 1.46 1umsA18 LYS 91 HD3 -0.22 -0.06 0.09 -0.04 1.68 1.46 1umsA18 LYS 91 HE2 -0.10 -0.00 -0.00 -0.04 2.99 2.85 1umsA18 LYS 91 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1umsA18 TRP 92 H -0.13 0.07 0.15 -0.55 7.97 7.51 1umsA18 TRP 92 HA -0.03 -0.03 0.36 -0.75 4.62 4.17 1umsA18 TRP 92 HB2 -0.03 -0.03 0.10 -0.04 3.23 3.23 1umsA18 TRP 92 HB3 -0.02 0.02 0.05 -0.04 3.23 3.24 1umsA18 TRP 92 HD1 -0.01 0.09 0.04 -0.04 7.22 7.31 1umsA18 TRP 92 HE1 0.00 0.03 -0.03 -0.04 10.20 10.16 1umsA18 TRP 92 HE3 -0.00 -0.01 -0.06 -0.04 7.59 7.47 1umsA18 TRP 92 HZ2 -0.01 -0.01 0.04 -0.04 7.44 7.41 1umsA18 TRP 92 HZ3 0.00 0.03 0.01 -0.04 7.13 7.13 1umsA18 TRP 92 HH2 -0.00 -0.03 -0.11 -0.04 7.19 7.00 1umsA18 ARG 93 H 0.05 0.01 -0.02 -0.55 8.46 7.94 1umsA18 ARG 93 HA 0.03 0.38 0.25 -0.75 4.34 4.24 1umsA18 ARG 93 HB2 0.01 0.16 0.20 -0.04 1.90 2.23 1umsA18 ARG 93 HB3 -0.00 0.01 0.11 -0.04 1.80 1.88 1umsA18 ARG 93 HG2 0.02 -0.03 -0.20 -0.04 1.67 1.42 1umsA18 ARG 93 HG3 0.01 -0.00 0.01 -0.04 1.67 1.64 1umsA18 ARG 93 HD2 0.02 -0.02 0.02 -0.04 3.22 3.21 1umsA18 ARG 93 HD3 0.03 -0.07 -0.12 -0.04 3.22 3.02 1umsA18 LYS 94 H 0.07 0.02 -0.72 -0.55 8.42 7.23 1umsA18 LYS 94 HA -0.00 0.15 0.56 -0.75 4.32 4.28 1umsA18 LYS 94 HB2 -0.16 0.04 -0.05 -0.04 1.87 1.65 1umsA18 LYS 94 HB3 -0.66 -0.06 0.08 -0.04 1.79 1.10 1umsA18 LYS 94 HG2 -0.14 0.03 -0.00 -0.04 1.46 1.30 1umsA18 LYS 94 HG3 -0.05 -0.07 -0.10 -0.04 1.46 1.21 1umsA18 LYS 94 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 1umsA18 LYS 94 HD3 -0.33 0.08 -0.00 -0.04 1.68 1.38 1umsA18 LYS 94 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1umsA18 LYS 94 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1umsA18 THR 95 H 0.14 0.15 0.04 -0.55 8.28 8.06 1umsA18 THR 95 HA 0.03 0.13 0.52 -0.75 4.39 4.31 1umsA18 THR 95 HB 0.09 0.09 0.06 -0.04 4.32 4.52 1umsA18 THR 95 HG23 0.07 0.03 -0.25 -0.04 1.22 1.03 1umsA18 HIS 96 H -0.05 0.09 -0.36 -0.55 8.41 7.54 1umsA18 HIS 96 HA -0.02 0.18 0.59 -0.75 4.63 4.63 1umsA18 HIS 96 HB2 0.16 0.05 0.11 -0.04 3.26 3.55 1umsA18 HIS 96 HB3 0.05 0.15 0.04 -0.04 3.20 3.39 1umsA18 HIS 96 HD2 0.01 0.03 0.02 -0.04 6.97 6.98 1umsA18 HIS 96 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 1umsA18 LEU 97 H -0.20 0.04 -0.05 -0.55 8.37 7.62 1umsA18 LEU 97 HA -0.10 0.16 0.70 -0.75 4.35 4.35 1umsA18 LEU 97 HB2 -0.41 -0.02 -0.07 -0.04 1.64 1.11 1umsA18 LEU 97 HB3 -0.10 -0.10 0.15 -0.04 1.64 1.55 1umsA18 LEU 97 HG 0.05 0.08 -0.03 -0.04 1.64 1.69 1umsA18 LEU 97 HD13 -0.08 0.07 -0.00 -0.04 0.93 0.88 1umsA18 LEU 97 HD23 -0.07 0.03 -0.35 -0.04 0.89 0.46 1umsA18 THR 98 H -0.19 0.08 0.22 -0.55 8.28 7.84 1umsA18 THR 98 HA -0.28 0.43 1.05 -0.75 4.39 4.84 1umsA18 THR 98 HB -0.23 -0.11 0.10 -0.04 4.32 4.03 1umsA18 THR 98 HG23 -0.22 -0.00 -0.05 -0.04 1.22 0.91 1umsA18 TYR 99 H -0.20 0.61 0.24 -0.55 8.29 8.39 1umsA18 TYR 99 HA -0.16 0.12 0.22 -0.75 4.56 3.99 1umsA18 TYR 99 HB2 -0.15 0.09 0.08 -0.04 3.06 3.05 1umsA18 TYR 99 HB3 -0.12 0.02 -0.16 -0.04 2.98 2.68 1umsA18 TYR 99 HD2 -0.09 0.01 -0.39 -0.04 7.15 6.63 1umsA18 TYR 99 HE2 -0.07 0.01 -0.13 -0.04 6.85 6.61 1umsA18 ARG 100 H 0.06 0.53 0.24 -0.55 8.46 8.73 1umsA18 ARG 100 HA -0.42 0.02 0.51 -0.75 4.34 3.69 1umsA18 ARG 100 HB2 -0.22 0.11 0.00 -0.04 1.90 1.75 1umsA18 ARG 100 HB3 -0.11 -0.03 -0.07 -0.04 1.80 1.55 1umsA18 ARG 100 HG2 -0.10 0.03 -0.07 -0.04 1.67 1.49 1umsA18 ARG 100 HG3 -0.08 0.02 -0.56 -0.04 1.67 1.01 1umsA18 ARG 100 HD2 -0.17 0.01 0.11 -0.04 3.22 3.13 1umsA18 ARG 100 HD3 -0.28 -0.11 0.21 -0.04 3.22 3.00 1umsA18 ILE 101 H -0.12 0.21 0.14 -0.55 8.25 7.93 1umsA18 ILE 101 HA 0.08 0.10 0.77 -0.75 4.18 4.38 1umsA18 ILE 101 HB -0.17 0.16 0.12 -0.04 1.89 1.96 1umsA18 ILE 101 HG12 -0.10 -0.01 -0.00 -0.04 1.49 1.34 1umsA18 ILE 101 HG13 0.09 -0.08 -0.03 -0.04 1.21 1.14 1umsA18 ILE 101 HG23 -0.38 0.01 -0.12 -0.04 0.93 0.41 1umsA18 ILE 101 HD13 -0.06 0.01 0.08 -0.04 0.88 0.87 1umsA18 VAL 102 H 0.15 1.07 0.40 -0.55 8.24 9.30 1umsA18 VAL 102 HA 0.02 0.05 0.37 -0.75 4.13 3.82 1umsA18 VAL 102 HB 0.14 -0.08 0.07 -0.04 2.12 2.21 1umsA18 VAL 102 HG13 0.07 -0.01 0.00 -0.04 0.97 0.99 1umsA18 VAL 102 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 1umsA18 ASN 103 H 0.34 -0.07 0.13 -0.55 8.53 8.38 1umsA18 ASN 103 HA 0.12 0.22 0.59 -0.75 4.76 4.93 1umsA18 ASN 103 HB2 0.37 -0.15 0.25 -0.04 2.88 3.30 1umsA18 ASN 103 HB3 0.20 -0.07 0.25 -0.04 2.79 3.13 1umsA18 ASN 103 HD21 0.11 -0.01 0.12 -0.04 7.03 7.22 1umsA18 ASN 103 HD22 0.08 0.07 0.05 -0.04 7.74 7.90 1umsA18 TYR 104 H -0.01 -0.05 0.17 -0.55 8.29 7.86 1umsA18 TYR 104 HA -2.08 0.08 0.34 -0.75 4.56 2.14 1umsA18 TYR 104 HB2 -0.45 -0.04 0.14 -0.04 3.06 2.67 1umsA18 TYR 104 HB3 -0.39 0.24 -0.26 -0.04 2.98 2.52 1umsA18 TYR 104 HD2 -0.12 0.05 -0.29 -0.04 7.15 6.74 1umsA18 TYR 104 HE2 -0.04 -0.03 -0.08 -0.04 6.85 6.67 1umsA18 THR 105 H 0.00 -0.12 0.15 -0.55 8.28 7.77 1umsA18 THR 105 HA -0.07 0.13 0.42 -0.75 4.39 4.12 1umsA18 THR 105 HB 0.43 -0.13 0.02 -0.04 4.32 4.59 1umsA18 THR 105 HG23 0.51 -0.04 -0.04 -0.04 1.22 1.61 1umsA18 PRO 106 HA 0.05 0.11 0.37 -0.51 4.44 4.47 1umsA18 PRO 106 HB2 -0.04 0.04 0.16 -0.04 2.28 2.40 1umsA18 PRO 106 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 1umsA18 PRO 106 HG2 -0.16 0.06 0.06 -0.04 2.03 1.94 1umsA18 PRO 106 HG3 -0.42 0.02 -0.00 -0.04 2.03 1.59 1umsA18 PRO 106 HD2 -0.21 0.13 0.15 -0.04 3.68 3.71 1umsA18 PRO 106 HD3 -0.76 -0.02 0.02 -0.04 3.65 2.85 1umsA18 ASP 107 H 0.18 0.56 -0.14 -0.55 8.40 8.44 1umsA18 ASP 107 HA 0.10 0.21 0.85 -0.75 4.63 5.04 1umsA18 ASP 107 HB2 0.44 -0.18 0.11 -0.04 2.71 3.04 1umsA18 ASP 107 HB3 0.17 -0.06 -0.02 -0.04 2.70 2.75 1umsA18 LEU 108 H 0.27 -0.03 0.10 -0.55 8.37 8.16 1umsA18 LEU 108 HA 0.11 0.21 0.52 -0.75 4.35 4.44 1umsA18 LEU 108 HB2 0.23 -0.15 0.09 -0.04 1.64 1.77 1umsA18 LEU 108 HB3 0.10 0.01 -0.05 -0.04 1.64 1.67 1umsA18 LEU 108 HG 0.18 0.16 -0.50 -0.04 1.64 1.43 1umsA18 LEU 108 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.95 1umsA18 LEU 108 HD23 0.07 0.00 -0.07 -0.04 0.89 0.86 1umsA18 PRO 109 HA 0.08 0.16 0.38 -0.51 4.44 4.55 1umsA18 PRO 109 HB2 0.01 -0.19 0.03 -0.04 2.28 2.08 1umsA18 PRO 109 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1umsA18 PRO 109 HG2 0.02 0.07 0.05 -0.04 2.03 2.14 1umsA18 PRO 109 HG3 0.03 0.14 0.08 -0.04 2.03 2.24 1umsA18 PRO 109 HD2 0.06 0.02 0.19 -0.04 3.68 3.91 1umsA18 PRO 109 HD3 0.06 0.29 0.15 -0.04 3.65 4.11 1umsA18 LYS 110 H -0.00 0.24 0.17 -0.55 8.42 8.27 1umsA18 LYS 110 HA -0.49 0.14 0.41 -0.75 4.32 3.63 1umsA18 LYS 110 HB2 -0.39 0.06 -0.11 -0.04 1.87 1.39 1umsA18 LYS 110 HB3 -1.13 0.07 0.06 -0.04 1.79 0.75 1umsA18 LYS 110 HG2 -0.06 0.04 0.12 -0.04 1.46 1.52 1umsA18 LYS 110 HG3 -0.11 -0.10 0.11 -0.04 1.46 1.32 1umsA18 LYS 110 HD2 -0.13 0.02 0.00 -0.04 1.69 1.54 1umsA18 LYS 110 HD3 -0.23 0.04 0.00 -0.04 1.68 1.45 1umsA18 LYS 110 HE2 -0.01 0.05 0.01 -0.04 2.99 2.99 1umsA18 LYS 110 HE3 0.05 0.02 0.02 -0.04 2.99 3.03 1umsA18 ASP 111 H -0.09 0.07 -0.17 -0.55 8.40 7.66 1umsA18 ASP 111 HA -0.10 0.13 0.44 -0.75 4.63 4.34 1umsA18 ASP 111 HB2 -0.07 0.01 0.06 -0.04 2.71 2.67 1umsA18 ASP 111 HB3 -0.04 0.04 -0.07 -0.04 2.70 2.59 1umsA18 ALA 112 H -0.03 0.20 -0.59 -0.55 8.40 7.44 1umsA18 ALA 112 HA -0.01 0.19 0.64 -0.75 4.34 4.40 1umsA18 ALA 112 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 1umsA18 VAL 113 H -0.04 0.67 -0.02 -0.55 8.24 8.29 1umsA18 VAL 113 HA -0.10 -0.12 0.47 -0.75 4.13 3.62 1umsA18 VAL 113 HB -0.06 0.21 0.18 -0.04 2.12 2.41 1umsA18 VAL 113 HG13 -0.20 -0.03 0.03 -0.04 0.97 0.73 1umsA18 VAL 113 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 1umsA18 ASP 114 H -0.14 0.44 -0.19 -0.55 8.40 7.97 1umsA18 ASP 114 HA -0.13 0.03 0.30 -0.75 4.63 4.07 1umsA18 ASP 114 HB2 -0.18 0.11 0.17 -0.04 2.71 2.77 1umsA18 ASP 114 HB3 -0.11 -0.04 0.15 -0.04 2.70 2.66 1umsA18 SER 115 H -0.06 0.31 -0.39 -0.55 8.46 7.78 1umsA18 SER 115 HA -0.02 -0.02 0.21 -0.75 4.49 3.91 1umsA18 SER 115 HB2 -0.03 0.05 0.16 -0.04 3.95 4.09 1umsA18 SER 115 HB3 -0.02 0.03 0.14 -0.04 3.93 4.04 1umsA18 ALA 116 H -0.06 0.17 -0.79 -0.55 8.40 7.17 1umsA18 ALA 116 HA 0.17 0.02 0.41 -0.75 4.34 4.19 1umsA18 ALA 116 HB3 -0.04 -0.05 0.07 -0.04 1.41 1.35 1umsA18 VAL 117 H -0.17 0.37 -0.03 -0.55 8.24 7.86 1umsA18 VAL 117 HA -0.25 -0.03 0.34 -0.75 4.13 3.44 1umsA18 VAL 117 HB -0.13 0.09 0.16 -0.04 2.12 2.20 1umsA18 VAL 117 HG13 -0.28 -0.00 -0.12 -0.04 0.97 0.52 1umsA18 VAL 117 HG23 -0.39 0.04 -0.00 -0.04 0.95 0.55 1umsA18 GLU 118 H -0.12 0.33 -0.04 -0.55 8.60 8.22 1umsA18 GLU 118 HA -0.27 -0.01 0.24 -0.75 4.29 3.49 1umsA18 GLU 118 HB2 0.05 0.02 -0.03 -0.04 2.09 2.10 1umsA18 GLU 118 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 1umsA18 GLU 118 HG2 0.03 0.04 -0.10 -0.04 2.34 2.27 1umsA18 GLU 118 HG3 0.15 -0.04 -0.03 -0.04 2.34 2.39 1umsA18 LYS 119 H -0.01 0.39 -0.55 -0.55 8.42 7.68 1umsA18 LYS 119 HA -0.04 0.06 0.44 -0.75 4.32 4.03 1umsA18 LYS 119 HB2 0.15 0.27 0.25 -0.04 1.87 2.49 1umsA18 LYS 119 HB3 -0.08 -0.09 0.06 -0.04 1.79 1.64 1umsA18 LYS 119 HG2 -0.07 -0.00 0.04 -0.04 1.46 1.39 1umsA18 LYS 119 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 1umsA18 LYS 119 HD2 -0.03 0.05 0.05 -0.04 1.69 1.71 1umsA18 LYS 119 HD3 -0.18 -0.03 0.05 -0.04 1.68 1.48 1umsA18 LYS 119 HE2 -0.07 0.02 0.01 -0.04 2.99 2.91 1umsA18 LYS 119 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1umsA18 ALA 120 H 0.05 0.56 0.12 -0.55 8.40 8.58 1umsA18 ALA 120 HA -0.14 -0.12 0.37 -0.75 4.34 3.69 1umsA18 ALA 120 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 1umsA18 LEU 121 H -0.11 0.30 -0.28 -0.55 8.37 7.74 1umsA18 LEU 121 HA -0.10 -0.02 0.28 -0.75 4.35 3.76 1umsA18 LEU 121 HB2 -0.13 0.24 -0.11 -0.04 1.64 1.60 1umsA18 LEU 121 HB3 0.04 0.05 -0.22 -0.04 1.64 1.47 1umsA18 LEU 121 HG -0.51 0.01 -0.29 -0.04 1.64 0.81 1umsA18 LEU 121 HD13 -0.58 -0.02 -0.15 -0.04 0.93 0.14 1umsA18 LEU 121 HD23 -0.90 0.01 -0.43 -0.04 0.89 -0.47 1umsA18 LYS 122 H -0.02 0.31 -0.51 -0.55 8.42 7.65 1umsA18 LYS 122 HA 0.09 0.05 0.24 -0.75 4.32 3.95 1umsA18 LYS 122 HB2 -0.01 0.12 0.20 -0.04 1.87 2.14 1umsA18 LYS 122 HB3 -0.04 0.01 0.18 -0.04 1.79 1.91 1umsA18 LYS 122 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 1umsA18 LYS 122 HG3 0.04 -0.00 0.04 -0.04 1.46 1.49 1umsA18 LYS 122 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1umsA18 LYS 122 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 1umsA18 LYS 122 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1umsA18 LYS 122 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1umsA18 VAL 123 H -0.07 0.34 -0.01 -0.55 8.24 7.95 1umsA18 VAL 123 HA 0.06 0.23 0.72 -0.75 4.13 4.39 1umsA18 VAL 123 HB -0.06 -0.03 0.09 -0.04 2.12 2.08 1umsA18 VAL 123 HG13 0.07 -0.03 0.06 -0.04 0.97 1.03 1umsA18 VAL 123 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.72 1umsA18 TRP 124 H 0.11 0.59 -0.03 -0.55 7.97 8.09 1umsA18 TRP 124 HA 0.15 -0.13 0.39 -0.75 4.62 4.28 1umsA18 TRP 124 HB2 -0.17 0.17 0.02 -0.04 3.23 3.21 1umsA18 TRP 124 HB3 0.04 -0.01 0.05 -0.04 3.23 3.27 1umsA18 TRP 124 HD1 -0.30 -0.05 -0.69 -0.04 7.22 6.14 1umsA18 TRP 124 HE1 -0.14 -0.02 -0.10 -0.04 10.20 9.91 1umsA18 TRP 124 HE3 0.10 0.07 0.02 -0.04 7.59 7.73 1umsA18 TRP 124 HZ2 -0.01 0.05 -0.12 -0.04 7.44 7.32 1umsA18 TRP 124 HZ3 0.07 -0.01 -0.02 -0.04 7.13 7.13 1umsA18 TRP 124 HH2 -0.01 -0.01 -0.08 -0.04 7.19 7.05 1umsA18 GLU 125 H 0.30 0.20 -1.00 -0.55 8.60 7.55 1umsA18 GLU 125 HA 0.32 0.21 0.55 -0.75 4.29 4.62 1umsA18 GLU 125 HB2 0.23 -0.12 -0.03 -0.04 2.09 2.12 1umsA18 GLU 125 HB3 0.28 0.16 0.08 -0.04 1.99 2.48 1umsA18 GLU 125 HG2 0.12 -0.04 -0.13 -0.04 2.34 2.25 1umsA18 GLU 125 HG3 0.11 0.14 -0.17 -0.04 2.34 2.38 1umsA18 GLU 126 H 0.17 0.21 0.04 -0.55 8.60 8.47 1umsA18 GLU 126 HA 0.10 0.10 0.26 -0.75 4.29 4.00 1umsA18 GLU 126 HB2 0.09 -0.01 0.25 -0.04 2.09 2.37 1umsA18 GLU 126 HB3 0.09 -0.07 0.08 -0.04 1.99 2.05 1umsA18 GLU 126 HG2 0.07 0.02 0.00 -0.04 2.34 2.39 1umsA18 GLU 126 HG3 0.06 0.02 0.07 -0.04 2.34 2.44 1umsA18 VAL 127 H 0.18 0.14 -0.48 -0.55 8.24 7.53 1umsA18 VAL 127 HA 0.13 0.07 0.42 -0.75 4.13 4.00 1umsA18 VAL 127 HB 0.12 -0.02 -0.03 -0.04 2.12 2.15 1umsA18 VAL 127 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.95 1umsA18 VAL 127 HG23 0.25 -0.00 0.03 -0.04 0.95 1.19 1umsA18 THR 128 H 0.24 0.15 0.03 -0.55 8.28 8.15 1umsA18 THR 128 HA 0.24 0.09 0.49 -0.75 4.39 4.46 1umsA18 THR 128 HB 0.15 0.20 0.29 -0.04 4.32 4.92 1umsA18 THR 128 HG23 0.30 0.00 0.21 -0.04 1.22 1.69 1umsA18 PRO 129 HA 0.07 0.02 0.48 -0.51 4.44 4.51 1umsA18 PRO 129 HB2 0.17 -0.21 -0.05 -0.04 2.28 2.15 1umsA18 PRO 129 HB3 0.08 0.03 -0.00 -0.04 2.02 2.09 1umsA18 PRO 129 HG2 0.07 0.09 0.15 -0.04 2.03 2.29 1umsA18 PRO 129 HG3 0.04 -0.01 0.15 -0.04 2.03 2.17 1umsA18 PRO 129 HD2 0.36 0.11 0.42 -0.04 3.68 4.52 1umsA18 PRO 129 HD3 0.16 0.25 0.10 -0.04 3.65 4.12 1umsA18 LEU 130 H 0.07 0.08 -1.13 -0.55 8.37 6.84 1umsA18 LEU 130 HA -0.07 -0.00 0.28 -0.75 4.35 3.81 1umsA18 LEU 130 HB2 -0.22 0.18 -0.00 -0.04 1.64 1.56 1umsA18 LEU 130 HB3 -0.82 -0.20 -0.17 -0.04 1.64 0.40 1umsA18 LEU 130 HG -0.11 0.02 -0.08 -0.04 1.64 1.42 1umsA18 LEU 130 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 1umsA18 LEU 130 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 1umsA18 THR 131 H -0.26 -0.10 -0.16 -0.55 8.28 7.22 1umsA18 THR 131 HA -0.02 0.09 0.56 -0.75 4.39 4.27 1umsA18 THR 131 HB 0.08 0.00 -0.06 -0.04 4.32 4.30 1umsA18 THR 131 HG23 0.05 0.06 0.04 -0.04 1.22 1.33 1umsA18 PHE 132 H 0.12 0.21 -0.02 -0.55 8.34 8.10 1umsA18 PHE 132 HA -0.05 0.19 0.42 -0.75 4.62 4.43 1umsA18 PHE 132 HB2 -0.01 -0.03 -0.24 -0.04 3.15 2.82 1umsA18 PHE 132 HB3 -0.02 -0.04 -0.25 -0.04 3.06 2.70 1umsA18 PHE 132 HD2 -0.01 0.07 -0.16 -0.04 7.28 7.14 1umsA18 PHE 132 HE2 0.05 0.15 -0.26 -0.04 7.38 7.28 1umsA18 PHE 132 HZ -0.06 0.02 -0.08 -0.04 7.32 7.16 1umsA18 SER 133 H 0.09 0.17 0.07 -0.55 8.46 8.24 1umsA18 SER 133 HA 0.23 -0.03 0.45 -0.75 4.49 4.39 1umsA18 SER 133 HB2 0.08 0.12 -0.10 -0.04 3.95 4.01 1umsA18 SER 133 HB3 -0.39 0.10 -0.14 -0.04 3.93 3.46 1umsA18 ARG 134 H -0.02 0.06 0.10 -0.55 8.46 8.05 1umsA18 ARG 134 HA -1.15 0.05 0.42 -0.75 4.34 2.91 1umsA18 ARG 134 HB2 -0.15 0.07 0.03 -0.04 1.90 1.81 1umsA18 ARG 134 HB3 -0.30 -0.00 0.14 -0.04 1.80 1.60 1umsA18 ARG 134 HG2 -0.30 -0.03 0.08 -0.04 1.67 1.37 1umsA18 ARG 134 HG3 -0.33 -0.07 0.07 -0.04 1.67 1.30 1umsA18 ARG 134 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1umsA18 ARG 134 HD3 -0.01 0.01 0.06 -0.04 3.22 3.24 1umsA18 LEU 135 H -0.36 0.05 0.31 -0.55 8.37 7.83 1umsA18 LEU 135 HA -0.15 -0.06 0.46 -0.75 4.35 3.85 1umsA18 LEU 135 HB2 -0.10 -0.08 0.09 -0.04 1.64 1.51 1umsA18 LEU 135 HB3 -0.04 0.12 -0.18 -0.04 1.64 1.49 1umsA18 LEU 135 HG -0.12 -0.09 0.07 -0.04 1.64 1.45 1umsA18 LEU 135 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.84 1umsA18 LEU 135 HD23 -0.10 0.05 -0.02 -0.04 0.89 0.77 1umsA18 TYR 136 H 0.06 -0.01 0.24 -0.55 8.29 8.03 1umsA18 TYR 136 HA -0.03 0.14 0.72 -0.75 4.56 4.63 1umsA18 TYR 136 HB2 -0.03 -0.08 0.11 -0.04 3.06 3.02 1umsA18 TYR 136 HB3 -0.00 -0.04 -0.03 -0.04 2.98 2.87 1umsA18 TYR 136 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 1umsA18 TYR 136 HE2 0.06 0.02 -0.17 -0.04 6.85 6.72 1umsA18 GLU 137 H 0.06 0.16 0.18 -0.55 8.60 8.46 1umsA18 GLU 137 HA 0.02 0.11 0.58 -0.75 4.29 4.26 1umsA18 GLU 137 HB2 0.04 0.07 -0.04 -0.04 2.09 2.11 1umsA18 GLU 137 HB3 0.02 -0.12 0.15 -0.04 1.99 2.00 1umsA18 GLU 137 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1umsA18 GLU 137 HG3 0.05 -0.04 -0.38 -0.04 2.34 1.92 1umsA18 GLY 138 H 0.01 0.08 0.08 -0.55 8.43 8.06 1umsA18 GLY 138 HA2 -0.00 0.06 0.31 -0.51 4.01 3.86 1umsA18 GLY 138 HA3 0.01 -0.00 0.39 -0.51 4.01 3.89 1umsA18 GLU 139 H 0.01 0.03 0.13 -0.55 8.60 8.22 1umsA18 GLU 139 HA -0.02 -0.03 0.35 -0.75 4.29 3.83 1umsA18 GLU 139 HB2 0.04 0.10 0.10 -0.04 2.09 2.29 1umsA18 GLU 139 HB3 0.03 -0.03 0.16 -0.04 1.99 2.11 1umsA18 GLU 139 HG2 0.03 -0.10 0.08 -0.04 2.34 2.31 1umsA18 GLU 139 HG3 0.07 0.07 -0.04 -0.04 2.34 2.40 1umsA18 ALA 140 H -0.10 0.06 0.15 -0.55 8.40 7.96 1umsA18 ALA 140 HA -0.26 0.16 0.61 -0.75 4.34 4.10 1umsA18 ALA 140 HB3 -0.21 0.06 -0.01 -0.04 1.41 1.21 1umsA18 ASP 141 H -0.55 0.03 -0.03 -0.55 8.40 7.30 1umsA18 ASP 141 HA -2.13 0.15 0.68 -0.75 4.63 2.57 1umsA18 ASP 141 HB2 -1.12 -0.04 0.12 -0.04 2.71 1.63 1umsA18 ASP 141 HB3 -0.42 0.21 0.22 -0.04 2.70 2.68 1umsA18 ILE 142 H -0.19 0.21 0.12 -0.55 8.25 7.85 1umsA18 ILE 142 HA -0.07 0.29 0.60 -0.75 4.18 4.25 1umsA18 ILE 142 HB -0.09 -0.05 -0.08 -0.04 1.89 1.62 1umsA18 ILE 142 HG12 -0.26 -0.02 0.03 -0.04 1.49 1.19 1umsA18 ILE 142 HG13 -0.15 0.06 0.09 -0.04 1.21 1.16 1umsA18 ILE 142 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 1umsA18 ILE 142 HD13 -0.18 -0.01 0.12 -0.04 0.88 0.77 1umsA18 MET 143 H -0.06 0.78 0.49 -0.55 8.47 9.13 1umsA18 MET 143 HA -0.02 0.08 1.14 -0.75 4.52 4.96 1umsA18 MET 143 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.11 1umsA18 MET 143 HB3 -0.03 -0.04 0.13 -0.04 2.03 2.05 1umsA18 MET 143 HG2 -0.09 -0.04 -0.09 -0.04 2.63 2.37 1umsA18 MET 143 HG3 -0.12 0.02 -0.18 -0.04 2.56 2.23 1umsA18 MET 143 HE3 0.00 0.03 0.15 -0.04 2.10 2.24 1umsA18 ILE 144 H 0.04 0.51 0.42 -0.55 8.25 8.68 1umsA18 ILE 144 HA 0.07 0.26 0.95 -0.75 4.18 4.71 1umsA18 ILE 144 HB 0.01 0.13 -0.12 -0.04 1.89 1.87 1umsA18 ILE 144 HG12 0.07 -0.09 -0.20 -0.04 1.49 1.23 1umsA18 ILE 144 HG13 0.15 0.04 0.03 -0.04 1.21 1.38 1umsA18 ILE 144 HG23 -0.15 -0.04 -0.21 -0.04 0.93 0.49 1umsA18 ILE 144 HD13 0.01 -0.01 -0.40 -0.04 0.88 0.44 1umsA18 SER 145 H 0.06 0.51 0.34 -0.55 8.46 8.82 1umsA18 SER 145 HA 0.27 -0.07 0.86 -0.75 4.49 4.79 1umsA18 SER 145 HB2 0.05 0.01 -0.00 -0.04 3.95 3.97 1umsA18 SER 145 HB3 0.09 -0.01 0.11 -0.04 3.93 4.09 1umsA18 PHE 146 H 0.14 0.20 0.18 -0.55 8.34 8.31 1umsA18 PHE 146 HA 0.14 0.13 0.87 -0.75 4.62 5.00 1umsA18 PHE 146 HB2 0.04 -0.01 0.31 -0.04 3.15 3.45 1umsA18 PHE 146 HB3 0.06 0.08 0.11 -0.04 3.06 3.27 1umsA18 PHE 146 HD2 0.05 -0.05 -0.28 -0.04 7.28 6.96 1umsA18 PHE 146 HE2 -0.16 0.07 -0.31 -0.04 7.38 6.93 1umsA18 PHE 146 HZ -0.50 0.02 -0.22 -0.04 7.32 6.58 1umsA18 ALA 147 H -0.09 0.40 0.41 -0.55 8.40 8.57 1umsA18 ALA 147 HA -0.02 0.12 0.46 -0.75 4.34 4.14 1umsA18 ALA 147 HB3 0.03 0.05 -0.06 -0.04 1.41 1.39 1umsA18 VAL 148 H -0.28 0.27 0.07 -0.55 8.24 7.74 1umsA18 VAL 148 HA -1.32 0.03 0.39 -0.75 4.13 2.48 1umsA18 VAL 148 HB 0.17 0.04 -0.24 -0.04 2.12 2.06 1umsA18 VAL 148 HG13 0.19 0.06 0.17 -0.04 0.97 1.35 1umsA18 VAL 148 HG23 0.07 0.04 -0.20 -0.04 0.95 0.82 1umsA18 ARG 149 H -0.23 0.10 0.06 -0.55 8.46 7.84 1umsA18 ARG 149 HA -0.97 0.12 0.27 -0.75 4.34 3.00 1umsA18 ARG 149 HB2 -0.20 0.16 0.12 -0.04 1.90 1.93 1umsA18 ARG 149 HB3 -0.14 -0.03 0.09 -0.04 1.80 1.67 1umsA18 ARG 149 HG2 -0.14 -0.02 -0.00 -0.04 1.67 1.46 1umsA18 ARG 149 HG3 -0.09 0.14 0.04 -0.04 1.67 1.72 1umsA18 ARG 149 HD2 -0.03 0.17 -0.14 -0.04 3.22 3.18 1umsA18 ARG 149 HD3 -0.07 -0.30 -0.04 -0.04 3.22 2.76 1umsA18 GLU 150 H -0.80 0.37 1.31 -0.55 8.60 8.93 1umsA18 GLU 150 HA 0.03 -0.10 0.43 -0.75 4.29 3.89 1umsA18 GLU 150 HB2 -0.01 0.04 0.07 -0.04 2.09 2.16 1umsA18 GLU 150 HB3 -0.20 0.03 0.06 -0.04 1.99 1.84 1umsA18 GLU 150 HG2 -0.21 0.00 -0.17 -0.04 2.34 1.93 1umsA18 GLU 150 HG3 -0.10 0.07 0.16 -0.04 2.34 2.43 1umsA18 HIS 151 H 0.43 0.11 -0.01 -0.55 8.41 8.40 1umsA18 HIS 151 HA -0.05 0.22 0.51 -0.75 4.63 4.54 1umsA18 HIS 151 HB2 -0.03 0.13 -0.01 -0.04 3.26 3.31 1umsA18 HIS 151 HB3 -0.05 -0.11 -0.03 -0.04 3.20 2.97 1umsA18 HIS 151 HD2 -0.07 0.10 -0.12 -0.04 6.97 6.82 1umsA18 HIS 151 HE1 0.10 -0.05 0.20 -0.04 7.75 7.95 1umsA18 GLY 152 H -0.15 -0.20 0.09 -0.55 8.43 7.62 1umsA18 GLY 152 HA2 -0.07 0.03 0.15 -0.51 4.01 3.62 1umsA18 GLY 152 HA3 -0.14 0.28 0.68 -0.51 4.01 4.32 1umsA18 ASP 153 H -0.98 -0.19 0.10 -0.55 8.40 6.78 1umsA18 ASP 153 HA -0.45 0.20 0.26 -0.75 4.63 3.89 1umsA18 ASP 153 HB2 0.26 0.11 -0.02 -0.04 2.71 3.02 1umsA18 ASP 153 HB3 -0.38 0.02 0.03 -0.04 2.70 2.32 1umsA18 PHE 154 H 0.21 -0.10 0.10 -0.55 8.34 7.99 1umsA18 PHE 154 HA -0.03 0.25 0.52 -0.75 4.62 4.61 1umsA18 PHE 154 HB2 0.34 -0.14 -0.06 -0.04 3.15 3.26 1umsA18 PHE 154 HB3 0.16 0.08 0.08 -0.04 3.06 3.34 1umsA18 PHE 154 HD2 -0.01 -0.04 -0.14 -0.04 7.28 7.05 1umsA18 PHE 154 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.24 1umsA18 PHE 154 HZ 0.04 0.02 -0.14 -0.04 7.32 7.21 1umsA18 TYR 155 H 0.18 -0.15 0.02 -0.55 8.29 7.79 1umsA18 TYR 155 HA 0.05 0.23 0.74 -0.75 4.56 4.83 1umsA18 TYR 155 HB2 0.01 -0.19 -0.15 -0.04 3.06 2.68 1umsA18 TYR 155 HB3 -0.19 0.00 -0.19 -0.04 2.98 2.57 1umsA18 TYR 155 HD2 0.06 0.00 -0.12 -0.04 7.15 7.05 1umsA18 TYR 155 HE2 0.06 0.01 -0.01 -0.04 6.85 6.87 1umsA18 PRO 156 HA 0.29 -0.23 0.38 -0.51 4.44 4.37 1umsA18 PRO 156 HB2 0.47 0.24 -0.20 -0.04 2.28 2.75 1umsA18 PRO 156 HB3 0.50 -0.17 0.14 -0.04 2.02 2.44 1umsA18 PRO 156 HG2 0.19 0.13 0.02 -0.04 2.03 2.34 1umsA18 PRO 156 HG3 0.12 -0.05 -0.08 -0.04 2.03 1.98 1umsA18 PRO 156 HD2 0.11 0.17 0.35 -0.04 3.68 4.27 1umsA18 PRO 156 HD3 0.07 0.28 0.07 -0.04 3.65 4.02 1umsA18 PHE 157 H 0.49 -0.03 0.14 -0.55 8.34 8.39 1umsA18 PHE 157 HA -0.17 0.00 0.37 -0.75 4.62 4.06 1umsA18 PHE 157 HB2 0.15 -0.01 0.08 -0.04 3.15 3.33 1umsA18 PHE 157 HB3 0.30 -0.06 0.19 -0.04 3.06 3.45 1umsA18 PHE 157 HD2 0.07 -0.05 -0.02 -0.04 7.28 7.24 1umsA18 PHE 157 HE2 0.02 0.09 -0.08 -0.04 7.38 7.37 1umsA18 PHE 157 HZ 0.01 0.11 -0.08 -0.04 7.32 7.31 1umsA18 ASP 158 H -0.30 0.12 0.13 -0.55 8.40 7.81 1umsA18 ASP 158 HA -0.51 0.19 0.72 -0.75 4.63 4.28 1umsA18 ASP 158 HB2 -0.21 0.02 0.15 -0.04 2.71 2.63 1umsA18 ASP 158 HB3 -0.28 -0.08 0.08 -0.04 2.70 2.37 1umsA18 GLY 159 H -0.40 -0.12 -0.32 -0.55 8.43 7.05 1umsA18 GLY 159 HA2 0.26 -0.07 0.20 -0.51 4.01 3.89 1umsA18 GLY 159 HA3 0.02 0.19 0.29 -0.51 4.01 4.00 1umsA18 PRO 160 HA -0.18 -0.26 0.32 -0.51 4.44 3.81 1umsA18 PRO 160 HB2 -0.12 -0.01 -0.29 -0.04 2.28 1.82 1umsA18 PRO 160 HB3 -0.15 -0.09 -0.11 -0.04 2.02 1.63 1umsA18 PRO 160 HG2 -0.05 0.04 0.08 -0.04 2.03 2.06 1umsA18 PRO 160 HG3 -0.04 0.07 0.03 -0.04 2.03 2.06 1umsA18 PRO 160 HD2 -0.01 0.14 0.17 -0.04 3.68 3.94 1umsA18 PRO 160 HD3 0.01 0.10 0.12 -0.04 3.65 3.84 1umsA18 GLY 161 H -0.24 -0.09 0.01 -0.55 8.43 7.56 1umsA18 GLY 161 HA2 -0.13 -0.21 0.22 -0.51 4.01 3.38 1umsA18 GLY 161 HA3 -0.08 0.27 0.68 -0.51 4.01 4.37 1umsA18 ASN 162 H -0.04 0.19 -0.10 -0.55 8.53 8.02 1umsA18 ASN 162 HA -0.01 0.05 0.41 -0.75 4.76 4.44 1umsA18 ASN 162 HB2 -0.07 0.18 0.49 -0.04 2.88 3.44 1umsA18 ASN 162 HB3 -0.06 -0.05 0.16 -0.04 2.79 2.80 1umsA18 ASN 162 HD21 -0.07 0.02 -0.03 -0.04 7.03 6.90 1umsA18 ASN 162 HD22 -0.09 -0.05 0.01 -0.04 7.74 7.57 1umsA18 VAL 163 H 0.00 0.91 0.25 -0.55 8.24 8.85 1umsA18 VAL 163 HA 0.28 -0.07 0.40 -0.75 4.13 3.99 1umsA18 VAL 163 HB 0.06 -0.11 0.15 -0.04 2.12 2.18 1umsA18 VAL 163 HG13 0.23 0.04 0.23 -0.04 0.97 1.44 1umsA18 VAL 163 HG23 -0.02 0.09 -0.26 -0.04 0.95 0.71 1umsA18 LEU 164 H 0.17 0.06 0.15 -0.55 8.37 8.20 1umsA18 LEU 164 HA 0.14 0.26 0.37 -0.75 4.35 4.36 1umsA18 LEU 164 HB2 0.13 -0.04 0.32 -0.04 1.64 2.01 1umsA18 LEU 164 HB3 0.10 0.01 0.02 -0.04 1.64 1.73 1umsA18 LEU 164 HG -0.22 0.03 -0.09 -0.04 1.64 1.32 1umsA18 LEU 164 HD13 -0.11 0.01 -0.18 -0.04 0.93 0.61 1umsA18 LEU 164 HD23 -0.13 0.00 -0.00 -0.04 0.89 0.71 1umsA18 ALA 165 H -0.00 0.08 0.23 -0.55 8.40 8.16 1umsA18 ALA 165 HA -0.72 0.17 1.15 -0.75 4.34 4.19 1umsA18 ALA 165 HB3 -0.79 0.03 0.05 -0.04 1.41 0.66 1umsA18 HIS 166 H -0.41 0.48 0.37 -0.55 8.41 8.31 1umsA18 HIS 166 HA 0.25 0.27 0.74 -0.75 4.63 5.14 1umsA18 HIS 166 HB2 0.46 -0.11 -0.01 -0.04 3.26 3.57 1umsA18 HIS 166 HB3 0.43 0.14 -0.02 -0.04 3.20 3.71 1umsA18 HIS 166 HD2 0.24 -0.16 0.07 -0.04 6.97 7.07 1umsA18 HIS 166 HE1 0.22 -0.01 0.09 -0.04 7.75 8.00 1umsA18 ALA 167 H 0.03 0.27 0.10 -0.55 8.40 8.25 1umsA18 ALA 167 HA -0.06 0.10 0.68 -0.75 4.34 4.30 1umsA18 ALA 167 HB3 -0.19 0.04 -0.26 -0.04 1.41 0.95 1umsA18 TYR 168 H -0.20 0.56 0.24 -0.55 8.29 8.34 1umsA18 TYR 168 HA -0.07 0.18 0.45 -0.75 4.56 4.37 1umsA18 TYR 168 HB2 -0.44 -0.12 -0.22 -0.04 3.06 2.23 1umsA18 TYR 168 HB3 -0.19 0.11 -0.34 -0.04 2.98 2.52 1umsA18 TYR 168 HD2 -0.62 -0.02 -0.15 -0.04 7.15 6.32 1umsA18 TYR 168 HE2 0.02 -0.14 -0.03 -0.04 6.85 6.66 1umsA18 ALA 169 H 0.05 0.31 -0.01 -0.55 8.40 8.20 1umsA18 ALA 169 HA 0.06 0.05 0.18 -0.75 4.34 3.88 1umsA18 ALA 169 HB3 0.10 -0.01 0.03 -0.04 1.41 1.48 1umsA18 PRO 170 HA 0.07 -0.16 0.51 -0.51 4.44 4.35 1umsA18 PRO 170 HB2 -0.28 0.03 0.01 -0.04 2.28 2.00 1umsA18 PRO 170 HB3 -0.49 0.02 0.17 -0.04 2.02 1.69 1umsA18 PRO 170 HG2 -0.19 0.07 0.15 -0.04 2.03 2.02 1umsA18 PRO 170 HG3 -0.35 0.03 0.17 -0.04 2.03 1.83 1umsA18 PRO 170 HD2 -0.04 0.18 0.64 -0.04 3.68 4.42 1umsA18 PRO 170 HD3 0.04 0.09 0.30 -0.04 3.65 4.04 1umsA18 GLY 171 H -0.04 0.34 -0.52 -0.55 8.43 7.66 1umsA18 GLY 171 HA2 -0.01 -0.01 0.45 -0.51 4.01 3.93 1umsA18 GLY 171 HA3 -0.05 0.01 0.11 -0.51 4.01 3.56 1umsA18 PRO 172 HA -0.01 0.07 0.30 -0.51 4.44 4.29 1umsA18 PRO 172 HB2 0.03 -0.02 0.01 -0.04 2.28 2.26 1umsA18 PRO 172 HB3 -0.12 0.03 0.11 -0.04 2.02 1.99 1umsA18 PRO 172 HG2 0.08 0.04 0.12 -0.04 2.03 2.23 1umsA18 PRO 172 HG3 0.03 0.03 0.13 -0.04 2.03 2.18 1umsA18 PRO 172 HD2 0.28 0.10 0.26 -0.04 3.68 4.27 1umsA18 PRO 172 HD3 0.10 0.14 0.32 -0.04 3.65 4.18 1umsA18 GLY 173 H -0.02 0.19 0.12 -0.55 8.43 8.17 1umsA18 GLY 173 HA2 -0.00 -0.01 0.01 -0.51 4.01 3.50 1umsA18 GLY 173 HA3 0.04 0.21 0.53 -0.51 4.01 4.28 1umsA18 ILE 174 H 0.06 0.33 -0.22 -0.55 8.25 7.88 1umsA18 ILE 174 HA 0.11 0.09 0.46 -0.75 4.18 4.09 1umsA18 ILE 174 HB 0.15 0.01 0.13 -0.04 1.89 2.14 1umsA18 ILE 174 HG12 0.27 -0.05 -0.06 -0.04 1.49 1.61 1umsA18 ILE 174 HG13 0.00 -0.10 -0.14 -0.04 1.21 0.94 1umsA18 ILE 174 HG23 0.30 0.00 -0.07 -0.04 0.93 1.11 1umsA18 ILE 174 HD13 0.06 -0.09 0.01 -0.04 0.88 0.81 1umsA18 ASN 175 H 0.08 0.16 -0.22 -0.55 8.53 8.00 1umsA18 ASN 175 HA 0.12 -0.10 0.54 -0.75 4.76 4.57 1umsA18 ASN 175 HB2 0.09 -0.03 0.14 -0.04 2.88 3.04 1umsA18 ASN 175 HB3 0.05 0.10 0.12 -0.04 2.79 3.02 1umsA18 ASN 175 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 1umsA18 ASN 175 HD22 0.14 -0.02 -0.01 -0.04 7.74 7.81 1umsA18 GLY 176 H 0.25 0.00 0.33 -0.55 8.43 8.46 1umsA18 GLY 176 HA2 0.22 -0.08 0.21 -0.51 4.01 3.85 1umsA18 GLY 176 HA3 0.18 0.25 0.74 -0.51 4.01 4.67 1umsA18 ASP 177 H 0.07 0.25 0.08 -0.55 8.40 8.25 1umsA18 ASP 177 HA 0.03 0.29 0.86 -0.75 4.63 5.06 1umsA18 ASP 177 HB2 0.09 0.15 -0.02 -0.04 2.71 2.90 1umsA18 ASP 177 HB3 0.09 -0.10 -0.01 -0.04 2.70 2.64 1umsA18 ALA 178 H 0.05 0.42 0.41 -0.55 8.40 8.73 1umsA18 ALA 178 HA -0.03 0.16 0.85 -0.75 4.34 4.57 1umsA18 ALA 178 HB3 -0.05 -0.01 -0.03 -0.04 1.41 1.28 1umsA18 HIS 179 H -1.14 0.54 0.49 -0.55 8.41 7.76 1umsA18 HIS 179 HA -0.05 0.15 0.75 -0.75 4.63 4.72 1umsA18 HIS 179 HB2 -0.15 -0.01 0.07 -0.04 3.26 3.12 1umsA18 HIS 179 HB3 0.01 0.05 -0.02 -0.04 3.20 3.19 1umsA18 HIS 179 HD2 0.06 0.11 -0.06 -0.04 6.97 7.04 1umsA18 HIS 179 HE1 -1.00 0.16 0.02 -0.04 7.75 6.89 1umsA18 PHE 180 H -0.47 0.28 0.44 -0.55 8.34 8.05 1umsA18 PHE 180 HA -0.31 0.08 0.80 -0.75 4.62 4.43 1umsA18 PHE 180 HB2 -0.70 -0.01 0.02 -0.04 3.15 2.41 1umsA18 PHE 180 HB3 -0.53 -0.07 -0.07 -0.04 3.06 2.35 1umsA18 PHE 180 HD2 -0.65 0.07 -0.08 -0.04 7.28 6.58 1umsA18 PHE 180 HE2 -0.27 -0.04 -0.37 -0.04 7.38 6.66 1umsA18 PHE 180 HZ -0.19 0.08 -0.16 -0.04 7.32 7.01 1umsA18 ASP 181 H 0.25 0.26 0.05 -0.55 8.40 8.40 1umsA18 ASP 181 HA 0.25 0.18 0.31 -0.75 4.63 4.61 1umsA18 ASP 181 HB2 0.25 -0.19 0.11 -0.04 2.71 2.84 1umsA18 ASP 181 HB3 0.34 0.03 0.09 -0.04 2.70 3.12 1umsA18 ASP 182 H 0.14 0.52 0.45 -0.55 8.40 8.96 1umsA18 ASP 182 HA 0.42 0.07 0.35 -0.75 4.63 4.71 1umsA18 ASP 182 HB2 0.14 -0.14 0.05 -0.04 2.71 2.72 1umsA18 ASP 182 HB3 0.06 -0.15 -0.07 -0.04 2.70 2.50 1umsA18 ASP 183 H 0.17 -0.16 -0.77 -0.55 8.40 7.08 1umsA18 ASP 183 HA 0.05 0.06 0.26 -0.75 4.63 4.25 1umsA18 ASP 183 HB2 0.23 -0.14 -0.05 -0.04 2.71 2.71 1umsA18 ASP 183 HB3 0.21 -0.01 -0.14 -0.04 2.70 2.71 1umsA18 GLU 184 H 0.00 0.38 -0.19 -0.55 8.60 8.25 1umsA18 GLU 184 HA -0.24 0.11 0.11 -0.75 4.29 3.52 1umsA18 GLU 184 HB2 -0.83 0.12 0.09 -0.04 2.09 1.43 1umsA18 GLU 184 HB3 -2.08 -0.15 0.04 -0.04 1.99 -0.24 1umsA18 GLU 184 HG2 -1.56 -0.08 -0.10 -0.04 2.34 0.56 1umsA18 GLU 184 HG3 -0.62 -0.00 -0.05 -0.04 2.34 1.63 1umsA18 GLN 185 H -0.59 -0.01 -0.18 -0.55 8.47 7.14 1umsA18 GLN 185 HA -0.04 0.14 0.44 -0.75 4.36 4.14 1umsA18 GLN 185 HB2 -0.12 -0.10 0.09 -0.04 2.15 1.98 1umsA18 GLN 185 HB3 -0.04 0.07 0.17 -0.04 2.02 2.18 1umsA18 GLN 185 HG2 -0.07 0.12 -0.25 -0.04 2.40 2.16 1umsA18 GLN 185 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.31 1umsA18 GLN 185 HE21 -0.01 0.34 0.17 -0.04 6.97 7.43 1umsA18 GLN 185 HE22 0.02 -0.06 0.06 -0.04 7.69 7.67 1umsA18 TRP 186 H -0.26 0.14 -0.03 -0.55 7.97 7.27 1umsA18 TRP 186 HA 0.04 -0.14 0.25 -0.75 4.62 4.01 1umsA18 TRP 186 HB2 0.06 -0.02 0.04 -0.04 3.23 3.28 1umsA18 TRP 186 HB3 0.04 -0.07 0.05 -0.04 3.23 3.20 1umsA18 TRP 186 HD1 0.11 0.10 -0.07 -0.04 7.22 7.32 1umsA18 TRP 186 HE1 0.13 0.35 -0.35 -0.04 10.20 10.29 1umsA18 TRP 186 HE3 0.00 -0.07 -0.29 -0.04 7.59 7.19 1umsA18 TRP 186 HZ2 0.06 -0.02 -0.01 -0.04 7.44 7.43 1umsA18 TRP 186 HZ3 0.02 -0.01 -0.26 -0.04 7.13 6.84 1umsA18 TRP 186 HH2 0.04 0.06 -0.25 -0.04 7.19 7.00 1umsA18 THR 187 H 0.24 0.16 0.05 -0.55 8.28 8.17 1umsA18 THR 187 HA 0.09 0.20 0.63 -0.75 4.39 4.56 1umsA18 THR 187 HB 0.06 0.04 0.12 -0.04 4.32 4.50 1umsA18 THR 187 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.06 1umsA18 LYS 188 H 0.09 0.26 -0.04 -0.55 8.42 8.17 1umsA18 LYS 188 HA 0.17 0.06 0.44 -0.75 4.32 4.24 1umsA18 LYS 188 HB2 0.06 0.03 -0.23 -0.04 1.87 1.68 1umsA18 LYS 188 HB3 0.07 0.08 0.13 -0.04 1.79 2.02 1umsA18 LYS 188 HG2 0.10 0.05 0.07 -0.04 1.46 1.64 1umsA18 LYS 188 HG3 0.15 -0.04 0.09 -0.04 1.46 1.62 1umsA18 LYS 188 HD2 0.04 -0.05 0.00 -0.04 1.69 1.64 1umsA18 LYS 188 HD3 0.03 0.03 0.00 -0.04 1.68 1.71 1umsA18 LYS 188 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 1umsA18 LYS 188 HE3 0.02 0.05 -0.01 -0.04 2.99 3.00 1umsA18 ASP 189 H 0.21 0.11 -0.02 -0.55 8.40 8.15 1umsA18 ASP 189 HA 0.05 0.28 0.72 -0.75 4.63 4.92 1umsA18 ASP 189 HB2 0.06 -0.07 -0.02 -0.04 2.71 2.64 1umsA18 ASP 189 HB3 0.09 -0.17 -0.31 -0.04 2.70 2.26 1umsA18 THR 190 H 0.23 -0.15 -0.20 -0.55 8.28 7.61 1umsA18 THR 190 HA -0.06 -0.01 0.22 -0.75 4.39 3.79 1umsA18 THR 190 HB -0.15 0.18 0.27 -0.04 4.32 4.58 1umsA18 THR 190 HG23 -0.54 -0.01 0.10 -0.04 1.22 0.73 1umsA18 THR 191 H 0.14 -0.20 -0.55 -0.55 8.28 7.12 1umsA18 THR 191 HA 0.28 -0.04 0.22 -0.75 4.39 4.10 1umsA18 THR 191 HB 0.03 -0.00 -0.04 -0.04 4.32 4.27 1umsA18 THR 191 HG23 -0.03 0.11 0.17 -0.04 1.22 1.42 1umsA18 GLY 192 H 0.14 1.25 0.26 -0.55 8.43 9.53 1umsA18 GLY 192 HA2 -0.03 0.11 0.27 -0.51 4.01 3.84 1umsA18 GLY 192 HA3 -0.01 0.10 0.30 -0.51 4.01 3.90 1umsA18 THR 193 H -0.19 0.23 0.00 -0.55 8.28 7.77 1umsA18 THR 193 HA 0.20 0.38 0.94 -0.75 4.39 5.15 1umsA18 THR 193 HB 0.04 -0.07 0.06 -0.04 4.32 4.31 1umsA18 THR 193 HG23 -0.22 0.07 -0.49 -0.04 1.22 0.54 1umsA18 ASN 194 H 0.32 0.23 0.11 -0.55 8.53 8.64 1umsA18 ASN 194 HA 0.26 -0.02 0.57 -0.75 4.76 4.81 1umsA18 ASN 194 HB2 -0.94 0.05 -0.16 -0.04 2.88 1.78 1umsA18 ASN 194 HB3 -1.40 -0.14 0.13 -0.04 2.79 1.33 1umsA18 ASN 194 HD21 0.03 0.06 0.08 -0.04 7.03 7.16 1umsA18 ASN 194 HD22 -0.14 -0.04 0.08 -0.04 7.74 7.60 1umsA18 LEU 195 H 0.16 0.27 0.14 -0.55 8.37 8.40 1umsA18 LEU 195 HA -0.57 0.01 0.38 -0.75 4.35 3.42 1umsA18 LEU 195 HB2 -0.47 -0.02 0.17 -0.04 1.64 1.27 1umsA18 LEU 195 HB3 -0.20 0.09 0.18 -0.04 1.64 1.66 1umsA18 LEU 195 HG -0.37 0.06 0.07 -0.04 1.64 1.36 1umsA18 LEU 195 HD13 -0.40 0.03 0.00 -0.04 0.93 0.52 1umsA18 LEU 195 HD23 -1.51 0.01 -0.09 -0.04 0.89 -0.74 1umsA18 PHE 196 H -0.04 0.08 -0.28 -0.55 8.34 7.55 1umsA18 PHE 196 HA -0.08 0.16 0.25 -0.75 4.62 4.20 1umsA18 PHE 196 HB2 -0.08 0.10 0.12 -0.04 3.15 3.25 1umsA18 PHE 196 HB3 -0.11 -0.09 0.08 -0.04 3.06 2.90 1umsA18 PHE 196 HD2 0.02 0.08 0.08 -0.04 7.28 7.42 1umsA18 PHE 196 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.27 1umsA18 PHE 196 HZ -0.54 -0.01 -0.03 -0.04 7.32 6.71 1umsA18 LEU 197 H -0.15 0.20 -0.03 -0.55 8.37 7.85 1umsA18 LEU 197 HA -0.47 0.08 0.68 -0.75 4.35 3.88 1umsA18 LEU 197 HB2 0.38 0.04 0.09 -0.04 1.64 2.12 1umsA18 LEU 197 HB3 0.43 0.02 0.14 -0.04 1.64 2.19 1umsA18 LEU 197 HG 0.40 -0.03 -0.01 -0.04 1.64 1.96 1umsA18 LEU 197 HD13 0.17 -0.01 -0.17 -0.04 0.93 0.88 1umsA18 LEU 197 HD23 0.15 -0.01 0.01 -0.04 0.89 1.00 1umsA18 VAL 198 H -0.00 0.28 -0.01 -0.55 8.24 7.96 1umsA18 VAL 198 HA 0.10 0.17 0.61 -0.75 4.13 4.25 1umsA18 VAL 198 HB -0.02 0.10 -0.02 -0.04 2.12 2.14 1umsA18 VAL 198 HG13 0.02 -0.04 0.14 -0.04 0.97 1.04 1umsA18 VAL 198 HG23 0.01 0.07 0.07 -0.04 0.95 1.05 1umsA18 ALA 199 H -0.03 0.30 -0.28 -0.55 8.40 7.83 1umsA18 ALA 199 HA 0.19 0.03 0.39 -0.75 4.34 4.20 1umsA18 ALA 199 HB3 -0.24 0.06 0.04 -0.04 1.41 1.23 1umsA18 ALA 200 H -0.17 0.23 -0.24 -0.55 8.40 7.68 1umsA18 ALA 200 HA 0.57 0.00 0.58 -0.75 4.34 4.74 1umsA18 ALA 200 HB3 0.24 0.01 0.13 -0.04 1.41 1.75 1umsA18 HIS 201 H 0.16 0.53 0.14 -0.55 8.41 8.70 1umsA18 HIS 201 HA -0.03 -0.01 0.23 -0.75 4.63 4.07 1umsA18 HIS 201 HB2 -0.09 0.05 0.09 -0.04 3.26 3.27 1umsA18 HIS 201 HB3 -0.05 -0.06 0.16 -0.04 3.20 3.20 1umsA18 HIS 201 HD2 -0.21 0.04 -0.01 -0.04 6.97 6.75 1umsA18 HIS 201 HE1 -0.00 0.02 -0.10 -0.04 7.75 7.62 1umsA18 GLU 202 H -0.04 0.65 -0.62 -0.55 8.60 8.05 1umsA18 GLU 202 HA -0.53 0.11 0.61 -0.75 4.29 3.73 1umsA18 GLU 202 HB2 -0.17 -0.04 -0.16 -0.04 2.09 1.69 1umsA18 GLU 202 HB3 -0.05 0.00 -0.06 -0.04 1.99 1.84 1umsA18 GLU 202 HG2 0.01 -0.12 -0.16 -0.04 2.34 2.03 1umsA18 GLU 202 HG3 0.05 0.10 0.02 -0.04 2.34 2.47 1umsA18 ILE 203 H -0.10 0.84 0.25 -0.55 8.25 8.69 1umsA18 ILE 203 HA -0.31 -0.01 0.40 -0.75 4.18 3.51 1umsA18 ILE 203 HB -0.10 0.02 0.16 -0.04 1.89 1.93 1umsA18 ILE 203 HG12 -0.27 -0.01 -0.01 -0.04 1.49 1.16 1umsA18 ILE 203 HG13 -0.12 0.03 0.09 -0.04 1.21 1.16 1umsA18 ILE 203 HG23 -1.19 -0.01 -0.15 -0.04 0.93 -0.47 1umsA18 ILE 203 HD13 -0.15 -0.08 -0.15 -0.04 0.88 0.46 1umsA18 GLY 204 H -0.27 0.56 -0.12 -0.55 8.43 8.05 1umsA18 GLY 204 HA2 -0.78 -0.09 0.28 -0.51 4.01 2.91 1umsA18 GLY 204 HA3 0.00 0.06 0.15 -0.51 4.01 3.70 1umsA18 HIS 205 H -0.30 0.06 -0.45 -0.55 8.41 7.17 1umsA18 HIS 205 HA -0.07 0.10 0.26 -0.75 4.63 4.17 1umsA18 HIS 205 HB2 -0.36 -0.02 0.11 -0.04 3.26 2.96 1umsA18 HIS 205 HB3 -0.26 -0.04 -0.01 -0.04 3.20 2.85 1umsA18 HIS 205 HD2 -0.44 -0.05 0.00 -0.04 6.97 6.44 1umsA18 HIS 205 HE1 -1.06 -0.12 0.04 -0.04 7.75 6.57 1umsA18 SER 206 H -0.13 0.70 -0.16 -0.55 8.46 8.33 1umsA18 SER 206 HA 0.02 0.04 0.13 -0.75 4.49 3.92 1umsA18 SER 206 HB2 -0.11 0.16 0.04 -0.04 3.95 3.99 1umsA18 SER 206 HB3 0.05 -0.16 -0.12 -0.04 3.93 3.66 1umsA18 LEU 207 H -0.06 0.37 -0.63 -0.55 8.37 7.51 1umsA18 LEU 207 HA 0.04 0.11 0.67 -0.75 4.35 4.43 1umsA18 LEU 207 HB2 0.12 -0.01 0.13 -0.04 1.64 1.84 1umsA18 LEU 207 HB3 0.12 -0.00 -0.36 -0.04 1.64 1.35 1umsA18 LEU 207 HG -0.22 0.11 -0.15 -0.04 1.64 1.33 1umsA18 LEU 207 HD13 -0.38 -0.03 -0.17 -0.04 0.93 0.31 1umsA18 LEU 207 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.84 1umsA18 GLY 208 H 0.12 0.38 -0.11 -0.55 8.43 8.27 1umsA18 GLY 208 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 1umsA18 GLY 208 HA3 0.12 0.11 0.80 -0.51 4.01 4.53 1umsA18 LEU 209 H 0.19 0.22 -0.14 -0.55 8.37 8.10 1umsA18 LEU 209 HA 0.32 0.11 0.30 -0.75 4.35 4.33 1umsA18 LEU 209 HB2 0.43 0.01 0.02 -0.04 1.64 2.06 1umsA18 LEU 209 HB3 0.44 -0.00 0.06 -0.04 1.64 2.10 1umsA18 LEU 209 HG 0.19 -0.15 -0.14 -0.04 1.64 1.51 1umsA18 LEU 209 HD13 0.18 -0.06 -0.06 -0.04 0.93 0.95 1umsA18 LEU 209 HD23 0.17 -0.03 -0.32 -0.04 0.89 0.67 1umsA18 PHE 210 H 0.41 0.24 0.26 -0.55 8.34 8.69 1umsA18 PHE 210 HA 0.09 0.09 0.66 -0.75 4.62 4.70 1umsA18 PHE 210 HB2 0.33 0.18 0.05 -0.04 3.15 3.68 1umsA18 PHE 210 HB3 0.03 0.07 0.01 -0.04 3.06 3.13 1umsA18 PHE 210 HD2 0.08 0.07 -0.00 -0.04 7.28 7.39 1umsA18 PHE 210 HE2 0.05 0.05 0.08 -0.04 7.38 7.53 1umsA18 PHE 210 HZ 0.05 -0.01 0.09 -0.04 7.32 7.41 1umsA18 HIS 211 H -0.43 0.12 0.14 -0.55 8.41 7.69 1umsA18 HIS 211 HA 0.12 0.01 0.31 -0.75 4.63 4.32 1umsA18 HIS 211 HB2 0.06 0.01 0.11 -0.04 3.26 3.40 1umsA18 HIS 211 HB3 0.06 0.04 0.08 -0.04 3.20 3.34 1umsA18 HIS 211 HD2 0.15 0.05 0.09 -0.04 6.97 7.21 1umsA18 HIS 211 HE1 -0.33 0.01 0.06 -0.04 7.75 7.44 1umsA18 SER 212 H 0.20 0.43 0.27 -0.55 8.46 8.81 1umsA18 SER 212 HA 0.09 0.13 0.39 -0.75 4.49 4.34 1umsA18 SER 212 HB2 0.08 -0.19 -0.11 -0.04 3.95 3.69 1umsA18 SER 212 HB3 0.05 -0.06 0.13 -0.04 3.93 4.01 1umsA18 ALA 213 H 0.05 0.14 0.01 -0.55 8.40 8.06 1umsA18 ALA 213 HA 0.12 0.09 0.53 -0.75 4.34 4.33 1umsA18 ALA 213 HB3 0.07 0.06 -0.05 -0.04 1.41 1.45 1umsA18 ASN 214 H 0.05 0.18 0.03 -0.55 8.53 8.25 1umsA18 ASN 214 HA -0.07 0.15 0.68 -0.75 4.76 4.77 1umsA18 ASN 214 HB2 -0.01 -0.15 0.08 -0.04 2.88 2.76 1umsA18 ASN 214 HB3 -0.04 0.08 -0.05 -0.04 2.79 2.74 1umsA18 ASN 214 HD21 -0.00 -0.09 -0.03 -0.04 7.03 6.86 1umsA18 ASN 214 HD22 -0.01 0.08 -0.04 -0.04 7.74 7.74 1umsA18 THR 215 H -0.20 0.25 0.08 -0.55 8.28 7.86 1umsA18 THR 215 HA -0.67 0.03 0.34 -0.75 4.39 3.34 1umsA18 THR 215 HB -0.22 0.05 0.21 -0.04 4.32 4.32 1umsA18 THR 215 HG23 -0.44 0.02 0.03 -0.04 1.22 0.79 1umsA18 GLU 216 H -0.01 0.08 0.54 -0.55 8.60 8.66 1umsA18 GLU 216 HA -0.01 0.06 0.47 -0.75 4.29 4.06 1umsA18 GLU 216 HB2 -0.02 0.05 0.01 -0.04 2.09 2.09 1umsA18 GLU 216 HB3 -0.04 0.20 -0.05 -0.04 1.99 2.06 1umsA18 GLU 216 HG2 -0.03 -0.13 -0.46 -0.04 2.34 1.68 1umsA18 GLU 216 HG3 -0.02 -0.09 -0.43 -0.04 2.34 1.77 1umsA18 ALA 217 H 0.04 0.24 0.38 -0.55 8.40 8.51 1umsA18 ALA 217 HA -0.03 0.28 0.76 -0.75 4.34 4.59 1umsA18 ALA 217 HB3 0.04 0.01 0.18 -0.04 1.41 1.60 1umsA18 LEU 218 H -0.10 -0.13 0.27 -0.55 8.37 7.86 1umsA18 LEU 218 HA -0.16 0.20 0.64 -0.75 4.35 4.28 1umsA18 LEU 218 HB2 -0.37 -0.06 0.07 -0.04 1.64 1.25 1umsA18 LEU 218 HB3 -0.11 0.12 -0.20 -0.04 1.64 1.41 1umsA18 LEU 218 HG -0.24 0.01 0.10 -0.04 1.64 1.47 1umsA18 LEU 218 HD13 -1.36 0.00 -0.07 -0.04 0.93 -0.54 1umsA18 LEU 218 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.68 1umsA18 MET 219 H 0.02 -0.18 -0.20 -0.55 8.47 7.56 1umsA18 MET 219 HA 0.08 0.29 0.82 -0.75 4.52 4.96 1umsA18 MET 219 HB2 0.08 -0.19 -0.02 -0.04 2.15 1.98 1umsA18 MET 219 HB3 0.13 0.04 -0.03 -0.04 2.03 2.13 1umsA18 MET 219 HG2 0.12 0.25 -0.63 -0.04 2.63 2.33 1umsA18 MET 219 HG3 0.12 0.03 -0.09 -0.04 2.56 2.57 1umsA18 MET 219 HE3 -0.15 0.02 -0.12 -0.04 2.10 1.81 1umsA18 TYR 220 H 0.14 0.06 -0.49 -0.55 8.29 7.44 1umsA18 TYR 220 HA 0.02 0.07 0.41 -0.75 4.56 4.31 1umsA18 TYR 220 HB2 -0.01 -0.07 -0.16 -0.04 3.06 2.78 1umsA18 TYR 220 HB3 -0.02 0.14 0.12 -0.04 2.98 3.18 1umsA18 TYR 220 HD2 -0.02 0.03 -0.06 -0.04 7.15 7.07 1umsA18 TYR 220 HE2 -0.04 0.03 -0.07 -0.04 6.85 6.74 1umsA18 PRO 221 HA -1.60 0.11 -0.16 -0.51 4.44 2.27 1umsA18 PRO 221 HB2 -0.22 0.06 0.15 -0.04 2.28 2.24 1umsA18 PRO 221 HB3 -0.16 0.02 0.07 -0.04 2.02 1.90 1umsA18 PRO 221 HG2 -0.07 -0.03 0.01 -0.04 2.03 1.89 1umsA18 PRO 221 HG3 -0.05 -0.05 0.09 -0.04 2.03 1.98 1umsA18 PRO 221 HD2 -0.06 0.25 -0.30 -0.04 3.68 3.53 1umsA18 PRO 221 HD3 -0.01 0.07 -0.05 -0.04 3.65 3.61 1umsA18 LEU 222 H -0.16 0.31 0.21 -0.55 8.37 8.19 1umsA18 LEU 222 HA -0.08 0.07 0.34 -0.75 4.35 3.92 1umsA18 LEU 222 HB2 -0.14 0.27 0.14 -0.04 1.64 1.86 1umsA18 LEU 222 HB3 -0.16 0.00 -0.17 -0.04 1.64 1.28 1umsA18 LEU 222 HG -0.06 0.09 -0.03 -0.04 1.64 1.59 1umsA18 LEU 222 HD13 -0.06 0.01 -0.30 -0.04 0.93 0.54 1umsA18 LEU 222 HD23 0.01 0.03 0.06 -0.04 0.89 0.95 1umsA18 TYR 223 H 0.07 0.20 0.10 -0.55 8.29 8.12 1umsA18 TYR 223 HA 0.12 -0.05 0.44 -0.75 4.56 4.32 1umsA18 TYR 223 HB2 0.10 -0.08 0.23 -0.04 3.06 3.27 1umsA18 TYR 223 HB3 0.08 0.19 0.28 -0.04 2.98 3.49 1umsA18 TYR 223 HD2 0.17 -0.02 0.01 -0.04 7.15 7.27 1umsA18 TYR 223 HE2 0.12 -0.11 -0.25 -0.04 6.85 6.57 1umsA18 HIS 224 H -0.09 0.71 0.13 -0.55 8.41 8.62 1umsA18 HIS 224 HA -0.46 0.25 0.75 -0.75 4.63 4.42 1umsA18 HIS 224 HB2 -0.18 0.02 -0.11 -0.04 3.26 2.96 1umsA18 HIS 224 HB3 -0.12 -0.04 0.01 -0.04 3.20 3.01 1umsA18 HIS 224 HD2 -0.08 0.02 -0.01 -0.04 6.97 6.86 1umsA18 HIS 224 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 1umsA18 SER 225 H -0.11 -0.04 -0.11 -0.55 8.46 7.66 1umsA18 SER 225 HA 0.15 -0.02 0.41 -0.75 4.49 4.27 1umsA18 SER 225 HB2 0.42 -0.07 0.07 -0.04 3.95 4.33 1umsA18 SER 225 HB3 0.46 -0.08 0.12 -0.04 3.93 4.39 1umsA18 LEU 226 H 0.08 0.03 0.14 -0.55 8.37 8.07 1umsA18 LEU 226 HA 0.08 0.15 0.40 -0.75 4.35 4.22 1umsA18 LEU 226 HB2 0.04 0.10 0.07 -0.04 1.64 1.81 1umsA18 LEU 226 HB3 0.08 0.09 0.11 -0.04 1.64 1.87 1umsA18 LEU 226 HG 0.03 -0.01 0.11 -0.04 1.64 1.73 1umsA18 LEU 226 HD13 0.00 -0.06 -0.02 -0.04 0.93 0.82 1umsA18 LEU 226 HD23 0.06 0.05 -0.07 -0.04 0.89 0.89 1umsA18 THR 227 H 0.07 -0.04 -0.02 -0.55 8.28 7.74 1umsA18 THR 227 HA 0.06 0.17 0.58 -0.75 4.39 4.44 1umsA18 THR 227 HB 0.03 0.05 0.07 -0.04 4.32 4.42 1umsA18 THR 227 HG23 0.00 -0.07 -0.07 -0.04 1.22 1.04 1umsA18 ASP 228 H 0.22 -0.16 -0.33 -0.55 8.40 7.58 1umsA18 ASP 228 HA 0.09 -0.13 0.24 -0.75 4.63 4.08 1umsA18 ASP 228 HB2 0.03 0.19 -0.17 -0.04 2.71 2.72 1umsA18 ASP 228 HB3 -0.00 0.23 -0.11 -0.04 2.70 2.78 1umsA18 LEU 229 H -0.58 0.10 0.02 -0.55 8.37 7.36 1umsA18 LEU 229 HA -0.54 -0.04 0.36 -0.75 4.35 3.37 1umsA18 LEU 229 HB2 -1.17 -0.10 0.07 -0.04 1.64 0.40 1umsA18 LEU 229 HB3 -0.67 0.07 0.15 -0.04 1.64 1.14 1umsA18 LEU 229 HG -0.24 -0.06 -0.65 -0.04 1.64 0.66 1umsA18 LEU 229 HD13 -0.21 -0.04 -0.15 -0.04 0.93 0.48 1umsA18 LEU 229 HD23 -1.08 -0.01 0.00 -0.04 0.89 -0.25 1umsA18 THR 230 H -0.10 0.31 0.25 -0.55 8.28 8.19 1umsA18 THR 230 HA -0.10 0.18 0.81 -0.75 4.39 4.53 1umsA18 THR 230 HB -0.06 -0.02 -0.07 -0.04 4.32 4.13 1umsA18 THR 230 HG23 -0.01 0.09 0.01 -0.04 1.22 1.27 1umsA18 ARG 231 H 0.00 0.18 -0.01 -0.55 8.46 8.07 1umsA18 ARG 231 HA 0.02 0.07 0.51 -0.75 4.34 4.19 1umsA18 ARG 231 HB2 0.01 0.16 -0.10 -0.04 1.90 1.93 1umsA18 ARG 231 HB3 0.02 0.02 -0.05 -0.04 1.80 1.74 1umsA18 ARG 231 HG2 0.03 0.03 -0.06 -0.04 1.67 1.62 1umsA18 ARG 231 HG3 0.04 -0.05 -0.05 -0.04 1.67 1.57 1umsA18 ARG 231 HD2 0.02 0.03 -0.00 -0.04 3.22 3.23 1umsA18 ARG 231 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1umsA18 PHE 232 H 0.13 0.13 0.03 -0.55 8.34 8.08 1umsA18 PHE 232 HA -0.05 0.20 0.18 -0.75 4.62 4.20 1umsA18 PHE 232 HB2 -0.16 -0.05 0.11 -0.04 3.15 3.00 1umsA18 PHE 232 HB3 -0.13 0.00 -0.16 -0.04 3.06 2.73 1umsA18 PHE 232 HD2 -0.25 0.11 -0.25 -0.04 7.28 6.85 1umsA18 PHE 232 HE2 -0.07 -0.05 -0.07 -0.04 7.38 7.16 1umsA18 PHE 232 HZ 0.27 -0.04 -0.01 -0.04 7.32 7.50 1umsA18 ARG 233 H 0.10 -0.01 -0.05 -0.55 8.46 7.95 1umsA18 ARG 233 HA 0.02 0.02 0.25 -0.75 4.34 3.88 1umsA18 ARG 233 HB2 0.01 0.24 0.34 -0.04 1.90 2.44 1umsA18 ARG 233 HB3 0.01 0.04 0.17 -0.04 1.80 1.98 1umsA18 ARG 233 HG2 0.04 -0.00 -0.08 -0.04 1.67 1.59 1umsA18 ARG 233 HG3 0.04 -0.07 -0.50 -0.04 1.67 1.10 1umsA18 ARG 233 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 1umsA18 ARG 233 HD3 0.02 0.08 -0.08 -0.04 3.22 3.20 1umsA18 LEU 234 H -0.12 -0.07 -0.09 -0.55 8.37 7.55 1umsA18 LEU 234 HA -0.28 0.01 0.19 -0.75 4.35 3.51 1umsA18 LEU 234 HB2 -0.16 0.11 -0.01 -0.04 1.64 1.55 1umsA18 LEU 234 HB3 -0.27 -0.17 0.13 -0.04 1.64 1.28 1umsA18 LEU 234 HG -0.46 -0.06 -0.02 -0.04 1.64 1.06 1umsA18 LEU 234 HD13 -0.13 0.01 -0.08 -0.04 0.93 0.68 1umsA18 LEU 234 HD23 -1.51 0.02 -0.03 -0.04 0.89 -0.66 1umsA18 SER 235 H -0.10 -0.20 0.25 -0.55 8.46 7.86 1umsA18 SER 235 HA -0.00 -0.04 0.51 -0.75 4.49 4.21 1umsA18 SER 235 HB2 0.02 -0.12 0.25 -0.04 3.95 4.06 1umsA18 SER 235 HB3 0.05 0.06 0.13 -0.04 3.93 4.13 1umsA18 GLN 236 H 0.02 0.13 0.20 -0.55 8.47 8.27 1umsA18 GLN 236 HA 0.01 0.25 0.63 -0.75 4.36 4.50 1umsA18 GLN 236 HB2 0.00 0.05 0.11 -0.04 2.15 2.28 1umsA18 GLN 236 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1umsA18 GLN 236 HG2 0.01 0.05 0.13 -0.04 2.40 2.55 1umsA18 GLN 236 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 1umsA18 GLN 236 HE21 0.00 0.06 0.02 -0.04 6.97 7.00 1umsA18 GLN 236 HE22 0.00 0.02 0.04 -0.04 7.69 7.71 1umsA18 ASP 237 H 0.05 -0.25 -0.17 -0.55 8.40 7.48 1umsA18 ASP 237 HA 0.05 0.27 0.61 -0.75 4.63 4.81 1umsA18 ASP 237 HB2 0.07 -0.07 -0.00 -0.04 2.71 2.67 1umsA18 ASP 237 HB3 0.04 0.16 -0.03 -0.04 2.70 2.83 1umsA18 ASP 238 H 0.07 -0.39 -0.25 -0.55 8.40 7.28 1umsA18 ASP 238 HA 0.17 0.08 0.50 -0.75 4.63 4.62 1umsA18 ASP 238 HB2 0.06 -0.16 -0.03 -0.04 2.71 2.54 1umsA18 ASP 238 HB3 0.02 0.31 -0.35 -0.04 2.70 2.64 1umsA18 ILE 239 H 0.04 0.26 -0.54 -0.55 8.25 7.45 1umsA18 ILE 239 HA 0.00 0.12 0.32 -0.75 4.18 3.87 1umsA18 ILE 239 HB 0.02 0.02 0.03 -0.04 1.89 1.91 1umsA18 ILE 239 HG12 0.02 0.02 -0.03 -0.04 1.49 1.47 1umsA18 ILE 239 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.13 1umsA18 ILE 239 HG23 0.01 0.02 -0.10 -0.04 0.93 0.81 1umsA18 ILE 239 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 1umsA18 ASN 240 H 0.03 0.27 -0.26 -0.55 8.53 8.03 1umsA18 ASN 240 HA -0.02 0.09 0.23 -0.75 4.76 4.31 1umsA18 ASN 240 HB2 0.06 -0.02 0.18 -0.04 2.88 3.06 1umsA18 ASN 240 HB3 0.05 0.04 0.20 -0.04 2.79 3.04 1umsA18 ASN 240 HD21 -0.03 0.04 -0.02 -0.04 7.03 6.98 1umsA18 ASN 240 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.66 1umsA18 GLY 241 H 0.05 0.32 -1.17 -0.55 8.43 7.08 1umsA18 GLY 241 HA2 0.21 0.09 0.64 -0.51 4.01 4.45 1umsA18 GLY 241 HA3 0.24 0.05 0.16 -0.51 4.01 3.95 1umsA18 ILE 242 H 0.10 0.69 0.24 -0.55 8.25 8.72 1umsA18 ILE 242 HA 0.10 -0.01 0.43 -0.75 4.18 3.94 1umsA18 ILE 242 HB 0.15 0.02 0.22 -0.04 1.89 2.24 1umsA18 ILE 242 HG12 0.39 -0.05 0.07 -0.04 1.49 1.86 1umsA18 ILE 242 HG13 0.26 0.03 0.16 -0.04 1.21 1.62 1umsA18 ILE 242 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 1umsA18 ILE 242 HD13 0.35 -0.03 -0.01 -0.04 0.88 1.15 1umsA18 GLN 243 H -0.17 0.18 -0.66 -0.55 8.47 7.27 1umsA18 GLN 243 HA -1.99 0.13 0.56 -0.75 4.36 2.30 1umsA18 GLN 243 HB2 -0.61 -0.01 0.11 -0.04 2.15 1.59 1umsA18 GLN 243 HB3 -0.36 0.02 0.07 -0.04 2.02 1.70 1umsA18 GLN 243 HG2 -0.11 -0.10 -0.11 -0.04 2.40 2.04 1umsA18 GLN 243 HG3 -0.13 -0.09 -0.13 -0.04 2.39 1.99 1umsA18 GLN 243 HE21 -0.17 0.03 -0.35 -0.04 6.97 6.44 1umsA18 GLN 243 HE22 -0.17 -0.03 -0.11 -0.04 7.69 7.35 1umsA18 SER 244 H -0.13 0.03 -0.50 -0.55 8.46 7.32 1umsA18 SER 244 HA 0.06 0.14 0.72 -0.75 4.49 4.66 1umsA18 SER 244 HB2 0.10 -0.01 0.14 -0.04 3.95 4.14 1umsA18 SER 244 HB3 0.11 -0.15 0.20 -0.04 3.93 4.05 1umsA18 LEU 245 H 0.02 0.14 0.10 -0.55 8.37 8.09 1umsA18 LEU 245 HA 0.08 0.10 0.36 -0.75 4.35 4.14 1umsA18 LEU 245 HB2 0.09 0.04 0.31 -0.04 1.64 2.05 1umsA18 LEU 245 HB3 0.12 0.06 0.13 -0.04 1.64 1.92 1umsA18 LEU 245 HG 0.17 -0.06 0.12 -0.04 1.64 1.83 1umsA18 LEU 245 HD13 0.15 0.04 0.07 -0.04 0.93 1.15 1umsA18 LEU 245 HD23 0.10 -0.01 0.06 -0.04 0.89 0.99 1umsA18 TYR 246 H 0.12 0.23 -0.05 -0.55 8.29 8.04 1umsA18 TYR 246 HA 0.05 -0.01 0.22 -0.75 4.56 4.07 1umsA18 TYR 246 HB2 0.06 -0.04 0.21 -0.04 3.06 3.25 1umsA18 TYR 246 HB3 0.08 0.24 0.22 -0.04 2.98 3.47 1umsA18 TYR 246 HD2 0.05 0.06 -0.46 -0.04 7.15 6.76 1umsA18 TYR 246 HE2 0.03 0.02 -0.00 -0.04 6.85 6.86 1umsA18 GLY 247 H 0.21 0.71 -1.11 -0.55 8.43 7.69 1umsA18 GLY 247 HA2 0.23 -0.06 0.41 -0.51 4.01 4.08 1umsA18 GLY 247 HA3 0.12 -0.09 0.32 -0.51 4.01 3.85 1umsA18 PRO 248 HA 0.03 0.04 -0.00 -0.51 4.44 3.99 1umsA18 PRO 248 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 1umsA18 PRO 248 HB3 0.03 -0.04 0.01 -0.04 2.02 1.99 1umsA18 PRO 248 HG2 0.06 0.03 -0.10 -0.04 2.03 1.99 1umsA18 PRO 248 HG3 0.05 0.04 -0.05 -0.04 2.03 2.03 1umsA18 PRO 248 HD2 0.10 0.07 -0.31 -0.04 3.68 3.49 1umsA18 PRO 248 HD3 0.10 0.26 -0.09 -0.04 3.65 3.88