============================================================================= 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 -13.226 -3.954 7.524 -99.200 -91.000 PHE 4 1.000 -17.600 -7.514 4.608 -99.200 -91.000 TRP 10 1.040 -11.244 -2.188 -6.994 -99.200 -91.000 TRP6 10 1.020 -10.991 -0.034 -8.018 -99.200 -91.000 HIS 14 0.900 -5.281 -8.995 -14.510 -99.200 -91.000 TYR 17 0.840 1.783 -2.244 -9.317 -99.200 -91.000 TYR 22 0.840 9.493 5.859 -11.630 -99.200 -91.000 TRP 42 1.040 -1.334 -5.554 -0.818 -99.200 -91.000 TRP6 42 1.020 -2.414 -5.599 1.301 -99.200 -91.000 PHE 50 1.000 -3.930 -6.223 -5.754 -99.200 -91.000 TYR 54 0.840 -5.168 -3.982 -15.690 -99.200 -91.000 PHE 64 1.000 8.359 12.180 -6.865 -99.200 -91.000 HIS 69 0.900 1.057 16.884 -1.277 -99.200 -91.000 PHE 72 1.000 -5.686 12.374 1.983 -99.200 -91.000 TYR 73 0.840 -1.891 9.631 8.439 -99.200 -91.000 PHE 75 1.000 3.748 18.324 8.254 -99.200 -91.000 HIS 84 0.900 1.182 13.228 2.376 -99.200 -91.000 TYR 86 0.840 -6.271 8.354 3.936 -99.200 -91.000 HIS 97 0.900 1.051 12.111 -1.509 -99.200 -91.000 PHE 98 1.000 4.098 5.452 -1.398 -99.200 -91.000 TRP 104 1.040 10.836 7.078 0.201 -99.200 -91.000 TRP6 104 1.020 9.444 6.416 2.017 -99.200 -91.000 PHE 114 1.000 6.841 -4.093 1.364 -99.200 -91.000 HIS 119 0.900 -1.746 1.294 7.175 -99.200 -91.000 HIS 123 0.900 -5.211 3.484 5.045 -99.200 -91.000 PHE 128 1.000 -8.969 2.877 6.705 -99.200 -91.000 HIS 129 0.900 -6.986 3.331 10.012 -99.200 -91.000 TYR 138 0.840 2.677 -4.993 15.211 -99.200 -91.000 TYR 141 0.840 10.307 -0.364 6.190 -99.200 -91.000 HIS 142 0.900 7.941 -2.175 13.941 -99.200 -91.000 PHE 150 1.000 3.847 -7.175 4.284 -99.200 -91.000 TYR 164 0.840 -9.836 -16.049 -0.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA13 PHE 83 HA -0.07 -0.03 0.25 -0.75 4.62 4.02 1umsA13 PHE 83 HB2 0.05 -0.11 0.09 -0.04 3.15 3.15 1umsA13 PHE 83 HB3 0.02 -0.05 0.09 -0.04 3.06 3.07 1umsA13 PHE 83 HD2 0.18 0.02 0.03 -0.04 7.28 7.47 1umsA13 PHE 83 HE2 0.26 0.03 -0.04 -0.04 7.38 7.59 1umsA13 PHE 83 HZ 0.13 -0.04 -0.04 -0.04 7.32 7.32 1umsA13 ARG 84 H -0.15 0.07 0.16 -0.55 8.46 7.99 1umsA13 ARG 84 HA -0.29 -0.04 0.40 -0.75 4.34 3.65 1umsA13 ARG 84 HB2 -0.48 0.20 0.11 -0.04 1.90 1.69 1umsA13 ARG 84 HB3 -0.34 -0.01 0.48 -0.04 1.80 1.89 1umsA13 ARG 84 HG2 -0.32 0.01 0.14 -0.04 1.67 1.46 1umsA13 ARG 84 HG3 -0.26 -0.07 0.15 -0.04 1.67 1.45 1umsA13 ARG 84 HD2 -0.26 -0.09 0.02 -0.04 3.22 2.85 1umsA13 ARG 84 HD3 -0.23 0.03 0.03 -0.04 3.22 3.00 1umsA13 THR 85 H -0.29 0.14 0.30 -0.55 8.28 7.88 1umsA13 THR 85 HA -0.12 -0.08 0.28 -0.75 4.39 3.72 1umsA13 THR 85 HB 0.22 0.05 -0.05 -0.04 4.32 4.50 1umsA13 THR 85 HG23 -0.01 -0.10 -0.16 -0.04 1.22 0.92 1umsA13 PHE 86 H 0.12 -0.06 -0.07 -0.55 8.34 7.78 1umsA13 PHE 86 HA 0.02 -0.09 0.16 -0.75 4.62 3.95 1umsA13 PHE 86 HB2 0.04 -0.01 -0.04 -0.04 3.15 3.10 1umsA13 PHE 86 HB3 0.06 -0.06 -0.25 -0.04 3.06 2.77 1umsA13 PHE 86 HD2 0.14 -0.00 -0.30 -0.04 7.28 7.08 1umsA13 PHE 86 HE2 0.20 -0.03 -0.07 -0.04 7.38 7.45 1umsA13 PHE 86 HZ 0.08 -0.08 -0.04 -0.04 7.32 7.23 1umsA13 PRO 87 HA 0.23 0.00 0.38 -0.51 4.44 4.54 1umsA13 PRO 87 HB2 0.13 0.08 0.04 -0.04 2.28 2.48 1umsA13 PRO 87 HB3 0.27 0.01 0.06 -0.04 2.02 2.32 1umsA13 PRO 87 HG2 0.10 0.04 0.05 -0.04 2.03 2.18 1umsA13 PRO 87 HG3 0.17 0.01 0.04 -0.04 2.03 2.21 1umsA13 PRO 87 HD2 0.03 0.06 0.41 -0.04 3.68 4.14 1umsA13 PRO 87 HD3 0.13 0.16 -0.04 -0.04 3.65 3.87 1umsA13 GLY 88 H 0.05 0.25 -0.03 -0.55 8.43 8.15 1umsA13 GLY 88 HA2 0.07 0.12 0.70 -0.51 4.01 4.39 1umsA13 GLY 88 HA3 0.04 -0.03 0.40 -0.51 4.01 3.90 1umsA13 ILE 89 H 0.09 0.10 -1.01 -0.55 8.25 6.88 1umsA13 ILE 89 HA 0.09 -0.16 0.03 -0.75 4.18 3.39 1umsA13 ILE 89 HB 0.09 0.40 0.00 -0.04 1.89 2.33 1umsA13 ILE 89 HG12 0.12 -0.12 0.14 -0.04 1.49 1.59 1umsA13 ILE 89 HG13 0.11 0.09 0.23 -0.04 1.21 1.59 1umsA13 ILE 89 HG23 0.21 -0.09 -0.04 -0.04 0.93 0.96 1umsA13 ILE 89 HD13 0.09 0.00 -0.15 -0.04 0.88 0.78 1umsA13 PRO 90 HA -0.19 0.12 0.45 -0.51 4.44 4.31 1umsA13 PRO 90 HB2 -0.09 0.01 0.08 -0.04 2.28 2.23 1umsA13 PRO 90 HB3 -0.23 0.09 0.25 -0.04 2.02 2.10 1umsA13 PRO 90 HG2 0.10 -0.05 0.13 -0.04 2.03 2.17 1umsA13 PRO 90 HG3 -0.07 0.19 0.16 -0.04 2.03 2.27 1umsA13 PRO 90 HD2 0.11 0.10 0.18 -0.04 3.68 4.03 1umsA13 PRO 90 HD3 0.03 -0.08 0.00 -0.04 3.65 3.57 1umsA13 LYS 91 H -0.70 0.10 0.07 -0.55 8.42 7.34 1umsA13 LYS 91 HA -0.39 0.18 0.40 -0.75 4.32 3.75 1umsA13 LYS 91 HB2 -0.54 -0.01 0.11 -0.04 1.87 1.40 1umsA13 LYS 91 HB3 -1.23 -0.03 0.16 -0.04 1.79 0.65 1umsA13 LYS 91 HG2 -0.43 -0.00 0.10 -0.04 1.46 1.09 1umsA13 LYS 91 HG3 -0.32 0.04 0.03 -0.04 1.46 1.17 1umsA13 LYS 91 HD2 -0.23 -0.00 -0.00 -0.04 1.69 1.42 1umsA13 LYS 91 HD3 -0.33 -0.01 -0.03 -0.04 1.68 1.28 1umsA13 LYS 91 HE2 -0.69 -0.03 0.02 -0.04 2.99 2.26 1umsA13 LYS 91 HE3 -0.30 -0.00 0.03 -0.04 2.99 2.67 1umsA13 TRP 92 H -0.17 0.69 -0.68 -0.55 7.97 7.26 1umsA13 TRP 92 HA -0.02 0.04 0.68 -0.75 4.62 4.57 1umsA13 TRP 92 HB2 -0.02 0.11 -0.14 -0.04 3.23 3.14 1umsA13 TRP 92 HB3 -0.02 -0.07 -0.00 -0.04 3.23 3.10 1umsA13 TRP 92 HD1 -0.03 0.02 -0.11 -0.04 7.22 7.05 1umsA13 TRP 92 HE1 -0.03 -0.04 -0.04 -0.04 10.20 10.05 1umsA13 TRP 92 HE3 -0.01 -0.05 0.10 -0.04 7.59 7.59 1umsA13 TRP 92 HZ2 -0.02 0.07 0.12 -0.04 7.44 7.58 1umsA13 TRP 92 HZ3 -0.00 -0.04 0.03 -0.04 7.13 7.08 1umsA13 TRP 92 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.07 1umsA13 ARG 93 H 0.19 0.03 0.13 -0.55 8.46 8.26 1umsA13 ARG 93 HA 0.07 0.24 0.65 -0.75 4.34 4.55 1umsA13 ARG 93 HB2 0.08 -0.08 0.11 -0.04 1.90 1.96 1umsA13 ARG 93 HB3 0.05 0.01 0.01 -0.04 1.80 1.83 1umsA13 ARG 93 HG2 0.03 0.08 -0.01 -0.04 1.67 1.73 1umsA13 ARG 93 HG3 0.06 -0.04 -0.03 -0.04 1.67 1.62 1umsA13 ARG 93 HD2 0.04 -0.03 0.01 -0.04 3.22 3.21 1umsA13 ARG 93 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 1umsA13 LYS 94 H 0.13 -0.08 0.04 -0.55 8.42 7.95 1umsA13 LYS 94 HA 0.06 0.07 0.31 -0.75 4.32 4.01 1umsA13 LYS 94 HB2 0.03 -0.02 -0.05 -0.04 1.87 1.79 1umsA13 LYS 94 HB3 0.04 0.03 -0.01 -0.04 1.79 1.81 1umsA13 LYS 94 HG2 0.03 0.02 0.01 -0.04 1.46 1.49 1umsA13 LYS 94 HG3 0.06 -0.10 0.07 -0.04 1.46 1.44 1umsA13 LYS 94 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1umsA13 LYS 94 HD3 -0.03 0.11 0.04 -0.04 1.68 1.76 1umsA13 LYS 94 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.91 1umsA13 LYS 94 HE3 -0.10 0.04 0.01 -0.04 2.99 2.89 1umsA13 THR 95 H 0.06 0.17 -0.02 -0.55 8.28 7.94 1umsA13 THR 95 HA -0.00 0.11 0.59 -0.75 4.39 4.34 1umsA13 THR 95 HB 0.03 0.07 0.08 -0.04 4.32 4.46 1umsA13 THR 95 HG23 0.05 0.01 -0.25 -0.04 1.22 0.99 1umsA13 HIS 96 H -0.01 0.15 -0.54 -0.55 8.41 7.47 1umsA13 HIS 96 HA -0.11 0.06 0.56 -0.75 4.63 4.39 1umsA13 HIS 96 HB2 0.00 0.16 0.06 -0.04 3.26 3.45 1umsA13 HIS 96 HB3 0.03 -0.12 0.04 -0.04 3.20 3.11 1umsA13 HIS 96 HD2 0.05 -0.05 0.00 -0.04 6.97 6.92 1umsA13 HIS 96 HE1 0.10 -0.04 -0.11 -0.04 7.75 7.66 1umsA13 LEU 97 H -0.29 0.06 -0.08 -0.55 8.37 7.50 1umsA13 LEU 97 HA -0.33 0.21 0.71 -0.75 4.35 4.18 1umsA13 LEU 97 HB2 -0.66 -0.04 -0.07 -0.04 1.64 0.83 1umsA13 LEU 97 HB3 -0.52 -0.06 0.07 -0.04 1.64 1.09 1umsA13 LEU 97 HG -0.27 -0.01 -0.40 -0.04 1.64 0.93 1umsA13 LEU 97 HD13 -0.29 0.01 -0.15 -0.04 0.93 0.46 1umsA13 LEU 97 HD23 -0.97 0.00 -0.05 -0.04 0.89 -0.18 1umsA13 THR 98 H -0.43 0.18 0.14 -0.55 8.28 7.62 1umsA13 THR 98 HA -0.27 0.09 0.94 -0.75 4.39 4.39 1umsA13 THR 98 HB -0.70 0.03 -0.08 -0.04 4.32 3.52 1umsA13 THR 98 HG23 -0.34 -0.05 -0.14 -0.04 1.22 0.65 1umsA13 TYR 99 H -0.37 0.53 0.16 -0.55 8.29 8.06 1umsA13 TYR 99 HA -0.08 0.10 0.64 -0.75 4.56 4.47 1umsA13 TYR 99 HB2 -0.05 0.07 0.13 -0.04 3.06 3.17 1umsA13 TYR 99 HB3 -0.04 0.01 -0.11 -0.04 2.98 2.80 1umsA13 TYR 99 HD2 -0.01 -0.04 -0.24 -0.04 7.15 6.81 1umsA13 TYR 99 HE2 -0.01 0.06 -0.14 -0.04 6.85 6.72 1umsA13 ARG 100 H 0.11 0.34 0.31 -0.55 8.46 8.67 1umsA13 ARG 100 HA -0.16 0.01 0.47 -0.75 4.34 3.91 1umsA13 ARG 100 HB2 -0.16 0.10 0.03 -0.04 1.90 1.83 1umsA13 ARG 100 HB3 -0.06 -0.03 0.05 -0.04 1.80 1.72 1umsA13 ARG 100 HG2 -0.08 0.02 -0.04 -0.04 1.67 1.53 1umsA13 ARG 100 HG3 -0.08 0.06 -0.58 -0.04 1.67 1.03 1umsA13 ARG 100 HD2 -0.10 -0.13 0.09 -0.04 3.22 3.04 1umsA13 ARG 100 HD3 -0.18 -0.16 0.20 -0.04 3.22 3.04 1umsA13 ILE 101 H 0.03 0.15 0.12 -0.55 8.25 8.00 1umsA13 ILE 101 HA 0.00 0.05 0.73 -0.75 4.18 4.21 1umsA13 ILE 101 HB -0.07 0.22 0.14 -0.04 1.89 2.14 1umsA13 ILE 101 HG12 0.10 0.01 0.17 -0.04 1.49 1.73 1umsA13 ILE 101 HG13 0.19 -0.03 0.08 -0.04 1.21 1.41 1umsA13 ILE 101 HG23 0.01 -0.05 -0.06 -0.04 0.93 0.79 1umsA13 ILE 101 HD13 0.15 -0.02 0.04 -0.04 0.88 1.01 1umsA13 VAL 102 H -0.03 0.78 0.49 -0.55 8.24 8.93 1umsA13 VAL 102 HA -0.09 0.01 0.45 -0.75 4.13 3.75 1umsA13 VAL 102 HB -0.02 -0.12 0.34 -0.04 2.12 2.28 1umsA13 VAL 102 HG13 -0.04 -0.01 0.00 -0.04 0.97 0.88 1umsA13 VAL 102 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 1umsA13 ASN 103 H -0.05 0.00 0.15 -0.55 8.53 8.08 1umsA13 ASN 103 HA -0.18 0.24 0.64 -0.75 4.76 4.71 1umsA13 ASN 103 HB2 -0.06 -0.19 0.12 -0.04 2.88 2.71 1umsA13 ASN 103 HB3 -0.07 0.01 0.13 -0.04 2.79 2.82 1umsA13 ASN 103 HD21 -0.09 0.07 0.01 -0.04 7.03 6.98 1umsA13 ASN 103 HD22 -0.12 0.05 -0.04 -0.04 7.74 7.59 1umsA13 TYR 104 H 0.73 0.17 -0.08 -0.55 8.29 8.56 1umsA13 TYR 104 HA 0.12 -0.07 0.22 -0.75 4.56 4.08 1umsA13 TYR 104 HB2 -0.02 -0.01 0.02 -0.04 3.06 3.01 1umsA13 TYR 104 HB3 0.00 0.04 0.19 -0.04 2.98 3.17 1umsA13 TYR 104 HD2 0.08 -0.05 -0.04 -0.04 7.15 7.10 1umsA13 TYR 104 HE2 0.04 0.01 -0.06 -0.04 6.85 6.79 1umsA13 THR 105 H -0.09 0.05 0.03 -0.55 8.28 7.72 1umsA13 THR 105 HA -1.61 0.14 0.32 -0.75 4.39 2.49 1umsA13 THR 105 HB -0.45 -0.06 0.08 -0.04 4.32 3.85 1umsA13 THR 105 HG23 0.23 -0.02 -0.11 -0.04 1.22 1.27 1umsA13 PRO 106 HA -0.06 0.11 0.34 -0.51 4.44 4.32 1umsA13 PRO 106 HB2 -0.00 0.04 0.20 -0.04 2.28 2.48 1umsA13 PRO 106 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 1umsA13 PRO 106 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 1umsA13 PRO 106 HG3 0.06 0.03 0.10 -0.04 2.03 2.18 1umsA13 PRO 106 HD2 -0.30 0.07 0.16 -0.04 3.68 3.56 1umsA13 PRO 106 HD3 -0.14 0.15 0.22 -0.04 3.65 3.85 1umsA13 ASP 107 H 0.03 0.31 -0.52 -0.55 8.40 7.67 1umsA13 ASP 107 HA 0.02 0.20 0.71 -0.75 4.63 4.81 1umsA13 ASP 107 HB2 0.35 -0.16 0.08 -0.04 2.71 2.95 1umsA13 ASP 107 HB3 0.08 -0.05 0.04 -0.04 2.70 2.74 1umsA13 LEU 108 H 0.15 -0.08 0.05 -0.55 8.37 7.94 1umsA13 LEU 108 HA 0.03 0.23 0.54 -0.75 4.35 4.40 1umsA13 LEU 108 HB2 0.02 -0.09 -0.11 -0.04 1.64 1.42 1umsA13 LEU 108 HB3 0.01 0.04 0.02 -0.04 1.64 1.67 1umsA13 LEU 108 HG 0.21 -0.15 -0.25 -0.04 1.64 1.41 1umsA13 LEU 108 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1umsA13 LEU 108 HD23 0.06 0.05 -0.16 -0.04 0.89 0.81 1umsA13 PRO 109 HA -0.08 0.16 0.42 -0.51 4.44 4.44 1umsA13 PRO 109 HB2 -0.07 -0.16 0.01 -0.04 2.28 2.02 1umsA13 PRO 109 HB3 -0.07 0.08 0.09 -0.04 2.02 2.08 1umsA13 PRO 109 HG2 -0.03 0.08 0.05 -0.04 2.03 2.08 1umsA13 PRO 109 HG3 -0.03 0.14 0.06 -0.04 2.03 2.16 1umsA13 PRO 109 HD2 -0.02 0.04 0.16 -0.04 3.68 3.82 1umsA13 PRO 109 HD3 -0.01 0.26 0.14 -0.04 3.65 4.00 1umsA13 LYS 110 H -0.20 0.25 0.14 -0.55 8.42 8.06 1umsA13 LYS 110 HA -0.41 0.15 0.35 -0.75 4.32 3.66 1umsA13 LYS 110 HB2 -1.66 0.07 -0.05 -0.04 1.87 0.18 1umsA13 LYS 110 HB3 -0.84 0.15 0.08 -0.04 1.79 1.14 1umsA13 LYS 110 HG2 -0.23 0.07 0.13 -0.04 1.46 1.39 1umsA13 LYS 110 HG3 -0.27 -0.20 0.12 -0.04 1.46 1.07 1umsA13 LYS 110 HD2 -0.26 0.06 0.01 -0.04 1.69 1.46 1umsA13 LYS 110 HD3 -0.10 0.05 0.03 -0.04 1.68 1.62 1umsA13 LYS 110 HE2 -0.01 0.06 -0.00 -0.04 2.99 3.00 1umsA13 LYS 110 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.85 1umsA13 ASP 111 H -0.24 0.15 -0.14 -0.55 8.40 7.62 1umsA13 ASP 111 HA -0.08 0.12 0.39 -0.75 4.63 4.30 1umsA13 ASP 111 HB2 -0.08 -0.01 -0.03 -0.04 2.71 2.55 1umsA13 ASP 111 HB3 -0.05 0.08 0.00 -0.04 2.70 2.68 1umsA13 ALA 112 H -0.11 0.33 -0.70 -0.55 8.40 7.38 1umsA13 ALA 112 HA -0.07 0.16 0.50 -0.75 4.34 4.17 1umsA13 ALA 112 HB3 -0.04 0.05 -0.00 -0.04 1.41 1.37 1umsA13 VAL 113 H -0.11 0.55 -0.11 -0.55 8.24 8.02 1umsA13 VAL 113 HA -0.19 -0.08 0.56 -0.75 4.13 3.67 1umsA13 VAL 113 HB -0.10 0.24 0.13 -0.04 2.12 2.34 1umsA13 VAL 113 HG13 -0.18 -0.03 -0.04 -0.04 0.97 0.68 1umsA13 VAL 113 HG23 -0.12 0.02 -0.03 -0.04 0.95 0.78 1umsA13 ASP 114 H -0.05 0.50 -0.13 -0.55 8.40 8.17 1umsA13 ASP 114 HA 0.03 0.00 0.46 -0.75 4.63 4.37 1umsA13 ASP 114 HB2 0.20 0.11 0.10 -0.04 2.71 3.07 1umsA13 ASP 114 HB3 0.02 0.05 0.12 -0.04 2.70 2.85 1umsA13 SER 115 H -0.06 0.32 -0.47 -0.55 8.46 7.70 1umsA13 SER 115 HA -0.09 0.04 0.33 -0.75 4.49 4.03 1umsA13 SER 115 HB2 -0.08 0.02 0.12 -0.04 3.95 3.97 1umsA13 SER 115 HB3 -0.11 -0.02 -0.00 -0.04 3.93 3.76 1umsA13 ALA 116 H -0.13 0.15 -0.64 -0.55 8.40 7.23 1umsA13 ALA 116 HA -0.14 0.08 0.37 -0.75 4.34 3.91 1umsA13 ALA 116 HB3 -0.13 -0.02 0.13 -0.04 1.41 1.35 1umsA13 VAL 117 H -0.21 0.48 -0.15 -0.55 8.24 7.81 1umsA13 VAL 117 HA -0.14 -0.02 0.33 -0.75 4.13 3.55 1umsA13 VAL 117 HB -0.18 0.18 0.20 -0.04 2.12 2.27 1umsA13 VAL 117 HG13 -0.33 -0.01 -0.09 -0.04 0.97 0.50 1umsA13 VAL 117 HG23 -0.41 -0.01 0.01 -0.04 0.95 0.50 1umsA13 GLU 118 H -0.26 0.45 0.00 -0.55 8.60 8.25 1umsA13 GLU 118 HA -0.41 -0.04 0.25 -0.75 4.29 3.34 1umsA13 GLU 118 HB2 -0.02 0.02 0.04 -0.04 2.09 2.10 1umsA13 GLU 118 HB3 -0.12 0.06 0.00 -0.04 1.99 1.89 1umsA13 GLU 118 HG2 -0.06 0.04 -0.16 -0.04 2.34 2.13 1umsA13 GLU 118 HG3 0.06 -0.04 0.00 -0.04 2.34 2.33 1umsA13 LYS 119 H -0.29 0.37 -0.77 -0.55 8.42 7.17 1umsA13 LYS 119 HA -0.32 0.08 0.61 -0.75 4.32 3.94 1umsA13 LYS 119 HB2 -0.87 0.17 0.24 -0.04 1.87 1.37 1umsA13 LYS 119 HB3 -0.98 -0.11 0.06 -0.04 1.79 0.72 1umsA13 LYS 119 HG2 -0.36 0.01 0.05 -0.04 1.46 1.13 1umsA13 LYS 119 HG3 -0.30 0.10 0.04 -0.04 1.46 1.25 1umsA13 LYS 119 HD2 -0.44 -0.04 0.00 -0.04 1.69 1.18 1umsA13 LYS 119 HD3 -0.54 -0.07 0.04 -0.04 1.68 1.07 1umsA13 LYS 119 HE2 -0.18 -0.00 -0.06 -0.04 2.99 2.71 1umsA13 LYS 119 HE3 -0.17 -0.06 -0.04 -0.04 2.99 2.68 1umsA13 ALA 120 H -0.27 0.44 0.16 -0.55 8.40 8.18 1umsA13 ALA 120 HA -0.13 -0.10 0.39 -0.75 4.34 3.75 1umsA13 ALA 120 HB3 0.27 -0.02 0.02 -0.04 1.41 1.64 1umsA13 LEU 121 H -0.14 0.32 -0.33 -0.55 8.37 7.68 1umsA13 LEU 121 HA -0.09 -0.01 0.23 -0.75 4.35 3.73 1umsA13 LEU 121 HB2 -0.23 0.19 -0.10 -0.04 1.64 1.46 1umsA13 LEU 121 HB3 0.01 0.10 -0.29 -0.04 1.64 1.42 1umsA13 LEU 121 HG -0.32 0.01 -0.26 -0.04 1.64 1.03 1umsA13 LEU 121 HD13 -0.44 -0.01 -0.16 -0.04 0.93 0.28 1umsA13 LEU 121 HD23 -1.12 0.02 -0.38 -0.04 0.89 -0.63 1umsA13 LYS 122 H -0.13 0.34 -0.44 -0.55 8.42 7.64 1umsA13 LYS 122 HA 0.03 0.04 0.35 -0.75 4.32 3.99 1umsA13 LYS 122 HB2 -0.11 0.13 0.23 -0.04 1.87 2.08 1umsA13 LYS 122 HB3 -0.18 0.02 0.18 -0.04 1.79 1.78 1umsA13 LYS 122 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1umsA13 LYS 122 HG3 -0.07 -0.02 0.02 -0.04 1.46 1.34 1umsA13 LYS 122 HD2 -0.11 -0.02 -0.14 -0.04 1.69 1.38 1umsA13 LYS 122 HD3 -0.05 -0.05 -0.43 -0.04 1.68 1.11 1umsA13 LYS 122 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.93 1umsA13 LYS 122 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1umsA13 VAL 123 H -0.19 0.35 -0.08 -0.55 8.24 7.78 1umsA13 VAL 123 HA 0.01 0.15 0.64 -0.75 4.13 4.18 1umsA13 VAL 123 HB -0.15 0.04 0.06 -0.04 2.12 2.04 1umsA13 VAL 123 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 1umsA13 VAL 123 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.69 1umsA13 TRP 124 H -0.21 0.53 -0.03 -0.55 7.97 7.71 1umsA13 TRP 124 HA 0.12 -0.09 0.38 -0.75 4.62 4.28 1umsA13 TRP 124 HB2 -0.42 0.15 -0.01 -0.04 3.23 2.91 1umsA13 TRP 124 HB3 -0.09 -0.03 -0.02 -0.04 3.23 3.04 1umsA13 TRP 124 HD1 -0.42 -0.08 -0.58 -0.04 7.22 6.09 1umsA13 TRP 124 HE1 -0.07 -0.06 -0.13 -0.04 10.20 9.89 1umsA13 TRP 124 HE3 0.10 0.05 0.00 -0.04 7.59 7.70 1umsA13 TRP 124 HZ2 0.06 0.04 -0.11 -0.04 7.44 7.39 1umsA13 TRP 124 HZ3 0.08 -0.05 -0.04 -0.04 7.13 7.08 1umsA13 TRP 124 HH2 0.04 -0.07 -0.10 -0.04 7.19 7.02 1umsA13 GLU 125 H 0.26 0.24 -0.84 -0.55 8.60 7.71 1umsA13 GLU 125 HA 0.36 0.20 0.60 -0.75 4.29 4.69 1umsA13 GLU 125 HB2 0.43 -0.35 -0.02 -0.04 2.09 2.11 1umsA13 GLU 125 HB3 0.26 0.09 0.10 -0.04 1.99 2.39 1umsA13 GLU 125 HG2 0.12 0.28 0.09 -0.04 2.34 2.78 1umsA13 GLU 125 HG3 0.13 -0.14 0.04 -0.04 2.34 2.34 1umsA13 GLU 126 H 0.14 0.20 0.08 -0.55 8.60 8.47 1umsA13 GLU 126 HA 0.08 0.04 0.46 -0.75 4.29 4.11 1umsA13 GLU 126 HB2 0.05 0.05 0.21 -0.04 2.09 2.36 1umsA13 GLU 126 HB3 0.08 -0.08 0.18 -0.04 1.99 2.13 1umsA13 GLU 126 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 1umsA13 GLU 126 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 1umsA13 VAL 127 H 0.19 0.33 -0.24 -0.55 8.24 7.97 1umsA13 VAL 127 HA 0.19 0.04 0.37 -0.75 4.13 3.98 1umsA13 VAL 127 HB 0.24 -0.03 -0.04 -0.04 2.12 2.25 1umsA13 VAL 127 HG13 0.13 -0.03 -0.07 -0.04 0.97 0.96 1umsA13 VAL 127 HG23 0.33 -0.01 0.05 -0.04 0.95 1.28 1umsA13 THR 128 H 0.34 0.16 0.07 -0.55 8.28 8.30 1umsA13 THR 128 HA 0.51 0.10 0.55 -0.75 4.39 4.80 1umsA13 THR 128 HB 0.30 0.15 0.27 -0.04 4.32 5.00 1umsA13 THR 128 HG23 0.34 -0.01 0.17 -0.04 1.22 1.68 1umsA13 PRO 129 HA -0.00 0.04 0.43 -0.51 4.44 4.39 1umsA13 PRO 129 HB2 0.11 -0.10 -0.08 -0.04 2.28 2.17 1umsA13 PRO 129 HB3 0.04 0.02 -0.02 -0.04 2.02 2.01 1umsA13 PRO 129 HG2 -0.06 0.16 0.12 -0.04 2.03 2.20 1umsA13 PRO 129 HG3 -0.11 0.02 0.13 -0.04 2.03 2.03 1umsA13 PRO 129 HD2 0.15 -0.01 0.35 -0.04 3.68 4.12 1umsA13 PRO 129 HD3 -0.17 0.26 0.15 -0.04 3.65 3.86 1umsA13 LEU 130 H 0.09 -0.08 -0.97 -0.55 8.37 6.87 1umsA13 LEU 130 HA -0.07 0.10 0.20 -0.75 4.35 3.83 1umsA13 LEU 130 HB2 -0.12 0.09 -0.11 -0.04 1.64 1.46 1umsA13 LEU 130 HB3 -0.69 -0.16 -0.25 -0.04 1.64 0.49 1umsA13 LEU 130 HG -0.19 -0.05 -0.13 -0.04 1.64 1.23 1umsA13 LEU 130 HD13 0.06 0.03 -0.13 -0.04 0.93 0.85 1umsA13 LEU 130 HD23 -0.48 -0.02 -0.10 -0.04 0.89 0.25 1umsA13 THR 131 H -0.17 -0.05 -0.18 -0.55 8.28 7.34 1umsA13 THR 131 HA 0.08 0.11 0.64 -0.75 4.39 4.47 1umsA13 THR 131 HB 0.04 0.02 -0.04 -0.04 4.32 4.29 1umsA13 THR 131 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 1umsA13 PHE 132 H 0.27 0.24 -0.03 -0.55 8.34 8.27 1umsA13 PHE 132 HA -0.01 0.25 0.45 -0.75 4.62 4.56 1umsA13 PHE 132 HB2 0.11 -0.00 -0.16 -0.04 3.15 3.06 1umsA13 PHE 132 HB3 0.15 -0.11 -0.18 -0.04 3.06 2.88 1umsA13 PHE 132 HD2 0.03 0.06 -0.24 -0.04 7.28 7.08 1umsA13 PHE 132 HE2 0.01 0.15 -0.25 -0.04 7.38 7.25 1umsA13 PHE 132 HZ -0.09 0.01 -0.09 -0.04 7.32 7.10 1umsA13 SER 133 H 0.14 0.15 0.15 -0.55 8.46 8.35 1umsA13 SER 133 HA 0.19 0.00 0.59 -0.75 4.49 4.51 1umsA13 SER 133 HB2 -0.09 0.10 -0.05 -0.04 3.95 3.87 1umsA13 SER 133 HB3 0.01 0.03 -0.02 -0.04 3.93 3.90 1umsA13 ARG 134 H -0.20 0.09 0.10 -0.55 8.46 7.90 1umsA13 ARG 134 HA -1.35 0.13 0.53 -0.75 4.34 2.88 1umsA13 ARG 134 HB2 -0.33 -0.01 0.14 -0.04 1.90 1.66 1umsA13 ARG 134 HB3 -0.46 -0.08 0.13 -0.04 1.80 1.35 1umsA13 ARG 134 HG2 -0.08 -0.03 0.05 -0.04 1.67 1.57 1umsA13 ARG 134 HG3 -0.11 0.14 -0.21 -0.04 1.67 1.45 1umsA13 ARG 134 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1umsA13 ARG 134 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 1umsA13 LEU 135 H -0.37 0.16 0.32 -0.55 8.37 7.94 1umsA13 LEU 135 HA -0.13 -0.00 0.35 -0.75 4.35 3.81 1umsA13 LEU 135 HB2 -0.12 -0.02 0.18 -0.04 1.64 1.64 1umsA13 LEU 135 HB3 -0.08 0.01 0.16 -0.04 1.64 1.69 1umsA13 LEU 135 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 1umsA13 LEU 135 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1umsA13 LEU 135 HD23 -0.00 0.00 -0.19 -0.04 0.89 0.65 1umsA13 TYR 136 H 0.08 0.17 0.09 -0.55 8.29 8.08 1umsA13 TYR 136 HA -0.06 0.11 0.70 -0.75 4.56 4.56 1umsA13 TYR 136 HB2 -0.06 -0.04 0.17 -0.04 3.06 3.10 1umsA13 TYR 136 HB3 -0.07 0.11 0.02 -0.04 2.98 2.99 1umsA13 TYR 136 HD2 -0.18 -0.06 -0.10 -0.04 7.15 6.76 1umsA13 TYR 136 HE2 -0.67 0.08 -0.13 -0.04 6.85 6.10 1umsA13 GLU 137 H 0.13 -0.08 -0.18 -0.55 8.60 7.93 1umsA13 GLU 137 HA 0.02 -0.04 0.26 -0.75 4.29 3.77 1umsA13 GLU 137 HB2 -0.08 0.16 0.21 -0.04 2.09 2.34 1umsA13 GLU 137 HB3 -0.03 -0.12 0.11 -0.04 1.99 1.91 1umsA13 GLU 137 HG2 -0.01 -0.04 -0.11 -0.04 2.34 2.15 1umsA13 GLU 137 HG3 -0.01 0.05 -0.55 -0.04 2.34 1.78 1umsA13 GLY 138 H -0.00 0.02 0.06 -0.55 8.43 7.96 1umsA13 GLY 138 HA2 0.00 -0.05 0.36 -0.51 4.01 3.82 1umsA13 GLY 138 HA3 -0.01 0.20 0.50 -0.51 4.01 4.20 1umsA13 GLU 139 H 0.03 0.06 0.12 -0.55 8.60 8.27 1umsA13 GLU 139 HA 0.03 -0.07 0.42 -0.75 4.29 3.91 1umsA13 GLU 139 HB2 0.10 0.04 0.12 -0.04 2.09 2.30 1umsA13 GLU 139 HB3 0.10 0.09 0.04 -0.04 1.99 2.18 1umsA13 GLU 139 HG2 0.05 -0.01 0.06 -0.04 2.34 2.40 1umsA13 GLU 139 HG3 0.04 -0.08 0.12 -0.04 2.34 2.38 1umsA13 ALA 140 H -0.01 0.01 0.08 -0.55 8.40 7.94 1umsA13 ALA 140 HA -0.18 0.13 0.29 -0.75 4.34 3.83 1umsA13 ALA 140 HB3 -0.09 0.01 -0.14 -0.04 1.41 1.15 1umsA13 ASP 141 H -0.21 0.10 0.17 -0.55 8.40 7.91 1umsA13 ASP 141 HA -1.18 0.22 0.81 -0.75 4.63 3.72 1umsA13 ASP 141 HB2 -0.65 -0.10 0.10 -0.04 2.71 2.01 1umsA13 ASP 141 HB3 -0.12 0.01 0.15 -0.04 2.70 2.70 1umsA13 ILE 142 H -0.04 0.15 0.19 -0.55 8.25 8.00 1umsA13 ILE 142 HA 0.08 0.13 0.41 -0.75 4.18 4.05 1umsA13 ILE 142 HB 0.03 -0.06 -0.15 -0.04 1.89 1.68 1umsA13 ILE 142 HG12 -0.09 -0.00 -0.06 -0.04 1.49 1.29 1umsA13 ILE 142 HG13 0.01 0.04 -0.32 -0.04 1.21 0.89 1umsA13 ILE 142 HG23 0.06 0.06 -0.17 -0.04 0.93 0.83 1umsA13 ILE 142 HD13 0.00 0.00 0.05 -0.04 0.88 0.89 1umsA13 MET 143 H 0.06 0.78 0.21 -0.55 8.47 8.98 1umsA13 MET 143 HA 0.05 -0.16 1.11 -0.75 4.52 4.78 1umsA13 MET 143 HB2 -0.01 -0.06 0.14 -0.04 2.15 2.18 1umsA13 MET 143 HB3 0.01 -0.04 0.12 -0.04 2.03 2.08 1umsA13 MET 143 HG2 0.03 0.03 -0.06 -0.04 2.63 2.59 1umsA13 MET 143 HG3 -0.00 -0.02 0.06 -0.04 2.56 2.55 1umsA13 MET 143 HE3 0.06 -0.03 0.16 -0.04 2.10 2.25 1umsA13 ILE 144 H 0.06 0.57 0.38 -0.55 8.25 8.71 1umsA13 ILE 144 HA 0.14 0.30 1.06 -0.75 4.18 4.93 1umsA13 ILE 144 HB 0.07 -0.04 -0.02 -0.04 1.89 1.86 1umsA13 ILE 144 HG12 0.28 -0.06 -0.17 -0.04 1.49 1.50 1umsA13 ILE 144 HG13 0.32 0.06 -0.13 -0.04 1.21 1.42 1umsA13 ILE 144 HG23 0.11 -0.03 -0.15 -0.04 0.93 0.82 1umsA13 ILE 144 HD13 0.12 0.05 -0.59 -0.04 0.88 0.41 1umsA13 SER 145 H 0.16 0.53 0.41 -0.55 8.46 9.01 1umsA13 SER 145 HA 0.08 -0.08 0.71 -0.75 4.49 4.44 1umsA13 SER 145 HB2 -0.03 -0.04 0.23 -0.04 3.95 4.07 1umsA13 SER 145 HB3 0.04 0.11 -0.03 -0.04 3.93 4.00 1umsA13 PHE 146 H -0.03 0.28 0.21 -0.55 8.34 8.25 1umsA13 PHE 146 HA 0.03 -0.09 0.90 -0.75 4.62 4.70 1umsA13 PHE 146 HB2 0.18 0.12 0.19 -0.04 3.15 3.60 1umsA13 PHE 146 HB3 0.13 -0.09 -0.03 -0.04 3.06 3.03 1umsA13 PHE 146 HD2 0.13 -0.07 -0.27 -0.04 7.28 7.03 1umsA13 PHE 146 HE2 0.14 0.07 -0.12 -0.04 7.38 7.43 1umsA13 PHE 146 HZ 0.11 0.11 -0.00 -0.04 7.32 7.49 1umsA13 ALA 147 H 0.29 0.59 0.33 -0.55 8.40 9.06 1umsA13 ALA 147 HA 0.39 0.09 0.36 -0.75 4.34 4.43 1umsA13 ALA 147 HB3 0.31 0.08 0.06 -0.04 1.41 1.82 1umsA13 VAL 148 H 0.28 0.24 0.14 -0.55 8.24 8.35 1umsA13 VAL 148 HA 0.29 0.04 0.27 -0.75 4.13 3.98 1umsA13 VAL 148 HB -0.08 -0.11 0.32 -0.04 2.12 2.21 1umsA13 VAL 148 HG13 0.11 0.08 0.18 -0.04 0.97 1.29 1umsA13 VAL 148 HG23 0.13 -0.05 -0.10 -0.04 0.95 0.88 1umsA13 ARG 149 H 0.21 -0.02 0.11 -0.55 8.46 8.21 1umsA13 ARG 149 HA 0.14 0.12 0.39 -0.75 4.34 4.23 1umsA13 ARG 149 HB2 0.10 0.16 0.08 -0.04 1.90 2.20 1umsA13 ARG 149 HB3 0.13 -0.03 0.08 -0.04 1.80 1.94 1umsA13 ARG 149 HG2 0.12 0.13 0.10 -0.04 1.67 1.98 1umsA13 ARG 149 HG3 0.13 0.11 0.03 -0.04 1.67 1.89 1umsA13 ARG 149 HD2 0.22 -0.11 0.06 -0.04 3.22 3.35 1umsA13 ARG 149 HD3 0.23 -0.18 0.06 -0.04 3.22 3.29 1umsA13 GLU 150 H 0.18 0.26 0.58 -0.55 8.60 9.08 1umsA13 GLU 150 HA -0.12 -0.08 0.38 -0.75 4.29 3.71 1umsA13 GLU 150 HB2 -0.57 0.04 0.11 -0.04 2.09 1.63 1umsA13 GLU 150 HB3 -0.21 0.06 0.19 -0.04 1.99 1.99 1umsA13 GLU 150 HG2 -0.01 -0.08 -0.26 -0.04 2.34 1.96 1umsA13 GLU 150 HG3 -0.08 0.06 0.08 -0.04 2.34 2.36 1umsA13 HIS 151 H 0.24 0.01 -0.32 -0.55 8.41 7.80 1umsA13 HIS 151 HA 0.03 0.21 0.44 -0.75 4.63 4.55 1umsA13 HIS 151 HB2 0.17 -0.04 -0.20 -0.04 3.26 3.15 1umsA13 HIS 151 HB3 0.33 -0.18 -0.09 -0.04 3.20 3.22 1umsA13 HIS 151 HD2 -0.06 -0.01 -0.76 -0.04 6.97 6.10 1umsA13 HIS 151 HE1 -0.01 0.03 -0.12 -0.04 7.75 7.61 1umsA13 GLY 152 H 0.30 -0.12 -0.05 -0.55 8.43 8.01 1umsA13 GLY 152 HA2 0.18 -0.03 0.17 -0.51 4.01 3.81 1umsA13 GLY 152 HA3 0.02 0.22 0.27 -0.51 4.01 4.01 1umsA13 ASP 153 H 0.38 -0.16 0.01 -0.55 8.40 8.08 1umsA13 ASP 153 HA -0.35 0.30 0.65 -0.75 4.63 4.48 1umsA13 ASP 153 HB2 -0.48 -0.13 -0.02 -0.04 2.71 2.05 1umsA13 ASP 153 HB3 -0.14 -0.11 0.08 -0.04 2.70 2.48 1umsA13 PHE 154 H 0.39 -0.23 0.17 -0.55 8.34 8.12 1umsA13 PHE 154 HA -0.11 0.27 0.64 -0.75 4.62 4.67 1umsA13 PHE 154 HB2 0.29 -0.17 -0.07 -0.04 3.15 3.17 1umsA13 PHE 154 HB3 -0.22 0.11 0.03 -0.04 3.06 2.95 1umsA13 PHE 154 HD2 -0.11 -0.04 -0.18 -0.04 7.28 6.91 1umsA13 PHE 154 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 1umsA13 PHE 154 HZ 0.06 0.00 -0.10 -0.04 7.32 7.24 1umsA13 TYR 155 H 0.36 -0.26 0.11 -0.55 8.29 7.95 1umsA13 TYR 155 HA 0.13 0.22 0.50 -0.75 4.56 4.65 1umsA13 TYR 155 HB2 0.09 -0.13 0.11 -0.04 3.06 3.09 1umsA13 TYR 155 HB3 0.01 0.01 0.01 -0.04 2.98 2.97 1umsA13 TYR 155 HD2 0.17 -0.07 0.03 -0.04 7.15 7.24 1umsA13 TYR 155 HE2 0.18 0.01 0.04 -0.04 6.85 7.04 1umsA13 PRO 156 HA -0.18 0.25 -0.32 -0.51 4.44 3.68 1umsA13 PRO 156 HB2 -0.13 -0.01 0.01 -0.04 2.28 2.11 1umsA13 PRO 156 HB3 -0.04 0.12 0.05 -0.04 2.02 2.10 1umsA13 PRO 156 HG2 -0.39 -0.02 0.22 -0.04 2.03 1.79 1umsA13 PRO 156 HG3 -0.02 0.14 0.03 -0.04 2.03 2.13 1umsA13 PRO 156 HD2 -0.33 0.01 0.25 -0.04 3.68 3.57 1umsA13 PRO 156 HD3 0.19 -0.04 0.28 -0.04 3.65 4.04 1umsA13 PHE 157 H -0.07 0.01 0.29 -0.55 8.34 8.01 1umsA13 PHE 157 HA -0.04 -0.06 0.42 -0.75 4.62 4.17 1umsA13 PHE 157 HB2 0.02 -0.16 0.43 -0.04 3.15 3.40 1umsA13 PHE 157 HB3 0.01 -0.13 0.32 -0.04 3.06 3.22 1umsA13 PHE 157 HD2 0.02 -0.13 -0.03 -0.04 7.28 7.10 1umsA13 PHE 157 HE2 0.03 0.05 -0.02 -0.04 7.38 7.40 1umsA13 PHE 157 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 1umsA13 ASP 158 H -0.13 0.01 -0.28 -0.55 8.40 7.45 1umsA13 ASP 158 HA -0.09 0.17 0.57 -0.75 4.63 4.52 1umsA13 ASP 158 HB2 -0.11 0.09 0.15 -0.04 2.71 2.79 1umsA13 ASP 158 HB3 -0.19 0.03 0.08 -0.04 2.70 2.58 1umsA13 GLY 159 H -0.01 -0.20 -0.37 -0.55 8.43 7.31 1umsA13 GLY 159 HA2 -0.05 -0.11 -0.02 -0.51 4.01 3.33 1umsA13 GLY 159 HA3 -0.04 0.20 0.28 -0.51 4.01 3.95 1umsA13 PRO 160 HA -0.35 -0.22 0.10 -0.51 4.44 3.46 1umsA13 PRO 160 HB2 -0.17 0.08 0.02 -0.04 2.28 2.17 1umsA13 PRO 160 HB3 -0.31 -0.28 -0.06 -0.04 2.02 1.33 1umsA13 PRO 160 HG2 -0.10 0.06 0.02 -0.04 2.03 1.97 1umsA13 PRO 160 HG3 -0.14 0.19 -0.18 -0.04 2.03 1.85 1umsA13 PRO 160 HD2 -0.08 0.13 0.08 -0.04 3.68 3.77 1umsA13 PRO 160 HD3 -0.08 0.29 0.11 -0.04 3.65 3.92 1umsA13 GLY 161 H -0.24 0.16 0.13 -0.55 8.43 7.94 1umsA13 GLY 161 HA2 -0.12 -0.07 0.20 -0.51 4.01 3.52 1umsA13 GLY 161 HA3 -0.10 0.19 0.47 -0.51 4.01 4.07 1umsA13 ASN 162 H -0.08 0.45 0.02 -0.55 8.53 8.36 1umsA13 ASN 162 HA -0.06 0.07 0.44 -0.75 4.76 4.46 1umsA13 ASN 162 HB2 -0.08 0.10 0.52 -0.04 2.88 3.37 1umsA13 ASN 162 HB3 -0.09 -0.05 0.13 -0.04 2.79 2.75 1umsA13 ASN 162 HD21 -0.10 0.02 0.00 -0.04 7.03 6.91 1umsA13 ASN 162 HD22 -0.12 -0.07 0.06 -0.04 7.74 7.57 1umsA13 VAL 163 H -0.02 0.70 0.22 -0.55 8.24 8.59 1umsA13 VAL 163 HA 0.42 -0.05 0.37 -0.75 4.13 4.11 1umsA13 VAL 163 HB 0.08 -0.11 0.13 -0.04 2.12 2.17 1umsA13 VAL 163 HG13 0.27 0.06 0.21 -0.04 0.97 1.47 1umsA13 VAL 163 HG23 -0.04 0.10 -0.28 -0.04 0.95 0.69 1umsA13 LEU 164 H 0.21 0.06 0.13 -0.55 8.37 8.23 1umsA13 LEU 164 HA 0.01 0.16 0.35 -0.75 4.35 4.11 1umsA13 LEU 164 HB2 0.03 0.01 0.46 -0.04 1.64 2.10 1umsA13 LEU 164 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 1umsA13 LEU 164 HG -0.12 0.03 -0.04 -0.04 1.64 1.47 1umsA13 LEU 164 HD13 -0.13 -0.03 -0.25 -0.04 0.93 0.48 1umsA13 LEU 164 HD23 -0.11 -0.04 0.04 -0.04 0.89 0.74 1umsA13 ALA 165 H -0.08 0.07 0.18 -0.55 8.40 8.02 1umsA13 ALA 165 HA -0.70 0.27 0.85 -0.75 4.34 4.00 1umsA13 ALA 165 HB3 -0.58 0.01 -0.07 -0.04 1.41 0.73 1umsA13 HIS 166 H 0.29 0.50 0.09 -0.55 8.41 8.75 1umsA13 HIS 166 HA 0.41 0.20 0.85 -0.75 4.63 5.34 1umsA13 HIS 166 HB2 0.43 -0.18 0.13 -0.04 3.26 3.60 1umsA13 HIS 166 HB3 0.37 0.07 -0.09 -0.04 3.20 3.50 1umsA13 HIS 166 HD2 0.28 0.23 0.07 -0.04 6.97 7.50 1umsA13 HIS 166 HE1 -0.34 0.01 -0.08 -0.04 7.75 7.29 1umsA13 ALA 167 H 0.15 0.31 -0.21 -0.55 8.40 8.11 1umsA13 ALA 167 HA -0.01 0.14 0.86 -0.75 4.34 4.58 1umsA13 ALA 167 HB3 -0.14 -0.01 -0.11 -0.04 1.41 1.11 1umsA13 TYR 168 H -0.12 0.51 0.27 -0.55 8.29 8.40 1umsA13 TYR 168 HA 0.04 0.17 0.70 -0.75 4.56 4.71 1umsA13 TYR 168 HB2 -0.54 -0.16 -0.03 -0.04 3.06 2.28 1umsA13 TYR 168 HB3 -0.22 0.22 -0.37 -0.04 2.98 2.56 1umsA13 TYR 168 HD2 -0.92 0.00 -0.26 -0.04 7.15 5.93 1umsA13 TYR 168 HE2 0.05 -0.14 -0.07 -0.04 6.85 6.65 1umsA13 ALA 169 H -0.04 0.44 0.13 -0.55 8.40 8.38 1umsA13 ALA 169 HA 0.03 -0.04 0.15 -0.75 4.34 3.73 1umsA13 ALA 169 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1umsA13 PRO 170 HA 0.05 -0.27 0.37 -0.51 4.44 4.08 1umsA13 PRO 170 HB2 -0.32 0.10 -0.03 -0.04 2.28 1.99 1umsA13 PRO 170 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 1umsA13 PRO 170 HG2 -0.33 0.07 0.16 -0.04 2.03 1.89 1umsA13 PRO 170 HG3 -0.43 -0.03 0.09 -0.04 2.03 1.62 1umsA13 PRO 170 HD2 -0.15 0.47 0.59 -0.04 3.68 4.55 1umsA13 PRO 170 HD3 0.05 -0.07 -0.28 -0.04 3.65 3.31 1umsA13 GLY 171 H -0.16 0.29 -0.11 -0.55 8.43 7.90 1umsA13 GLY 171 HA2 -0.13 0.05 0.36 -0.51 4.01 3.77 1umsA13 GLY 171 HA3 -0.18 0.07 0.30 -0.51 4.01 3.69 1umsA13 PRO 172 HA -0.08 0.01 0.56 -0.51 4.44 4.42 1umsA13 PRO 172 HB2 -0.10 -0.04 0.11 -0.04 2.28 2.20 1umsA13 PRO 172 HB3 -0.26 0.01 0.13 -0.04 2.02 1.86 1umsA13 PRO 172 HG2 -0.32 0.19 0.21 -0.04 2.03 2.07 1umsA13 PRO 172 HG3 -0.64 0.09 0.11 -0.04 2.03 1.54 1umsA13 PRO 172 HD2 -0.23 0.13 0.21 -0.04 3.68 3.74 1umsA13 PRO 172 HD3 -0.26 0.08 0.14 -0.04 3.65 3.57 1umsA13 GLY 173 H -0.01 0.38 0.09 -0.55 8.43 8.35 1umsA13 GLY 173 HA2 0.07 -0.06 0.13 -0.51 4.01 3.64 1umsA13 GLY 173 HA3 0.04 0.06 -0.34 -0.51 4.01 3.26 1umsA13 ILE 174 H 0.10 0.33 -0.08 -0.55 8.25 8.05 1umsA13 ILE 174 HA 0.09 0.14 0.63 -0.75 4.18 4.28 1umsA13 ILE 174 HB 0.14 0.01 0.12 -0.04 1.89 2.11 1umsA13 ILE 174 HG12 0.35 -0.02 -0.00 -0.04 1.49 1.78 1umsA13 ILE 174 HG13 0.30 -0.04 0.02 -0.04 1.21 1.44 1umsA13 ILE 174 HG23 0.15 0.01 -0.01 -0.04 0.93 1.04 1umsA13 ILE 174 HD13 0.15 -0.07 0.10 -0.04 0.88 1.02 1umsA13 ASN 175 H 0.05 0.48 -0.59 -0.55 8.53 7.92 1umsA13 ASN 175 HA 0.05 -0.12 0.27 -0.75 4.76 4.20 1umsA13 ASN 175 HB2 0.01 -0.07 0.05 -0.04 2.88 2.83 1umsA13 ASN 175 HB3 -0.01 0.24 0.13 -0.04 2.79 3.12 1umsA13 ASN 175 HD21 0.08 0.03 -0.03 -0.04 7.03 7.07 1umsA13 ASN 175 HD22 0.06 -0.06 -0.00 -0.04 7.74 7.71 1umsA13 GLY 176 H 0.12 -0.06 0.24 -0.55 8.43 8.19 1umsA13 GLY 176 HA2 0.16 0.10 0.50 -0.51 4.01 4.26 1umsA13 GLY 176 HA3 0.18 0.01 0.43 -0.51 4.01 4.12 1umsA13 ASP 177 H 0.09 0.33 0.15 -0.55 8.40 8.42 1umsA13 ASP 177 HA 0.10 0.36 0.88 -0.75 4.63 5.22 1umsA13 ASP 177 HB2 0.13 0.10 0.09 -0.04 2.71 2.99 1umsA13 ASP 177 HB3 0.16 -0.15 0.03 -0.04 2.70 2.69 1umsA13 ALA 178 H 0.13 0.44 0.32 -0.55 8.40 8.76 1umsA13 ALA 178 HA 0.14 0.20 0.63 -0.75 4.34 4.56 1umsA13 ALA 178 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.29 1umsA13 HIS 179 H -0.26 0.31 0.12 -0.55 8.41 8.04 1umsA13 HIS 179 HA 0.19 0.24 0.57 -0.75 4.63 4.87 1umsA13 HIS 179 HB2 0.09 -0.13 -0.23 -0.04 3.26 2.96 1umsA13 HIS 179 HB3 0.07 0.14 -0.23 -0.04 3.20 3.13 1umsA13 HIS 179 HD2 -0.02 0.13 0.05 -0.04 6.97 7.09 1umsA13 HIS 179 HE1 0.11 0.16 -0.36 -0.04 7.75 7.62 1umsA13 PHE 180 H 0.07 0.33 0.36 -0.55 8.34 8.55 1umsA13 PHE 180 HA 0.01 0.14 0.75 -0.75 4.62 4.76 1umsA13 PHE 180 HB2 -0.15 -0.01 0.11 -0.04 3.15 3.05 1umsA13 PHE 180 HB3 -0.43 -0.04 -0.12 -0.04 3.06 2.43 1umsA13 PHE 180 HD2 -0.42 0.07 -0.00 -0.04 7.28 6.89 1umsA13 PHE 180 HE2 -0.15 -0.07 -0.25 -0.04 7.38 6.86 1umsA13 PHE 180 HZ -0.09 0.07 -0.24 -0.04 7.32 7.03 1umsA13 ASP 181 H 0.39 0.27 0.08 -0.55 8.40 8.60 1umsA13 ASP 181 HA 0.30 0.09 0.29 -0.75 4.63 4.56 1umsA13 ASP 181 HB2 0.23 -0.07 0.03 -0.04 2.71 2.86 1umsA13 ASP 181 HB3 0.11 -0.08 -0.06 -0.04 2.70 2.63 1umsA13 ASP 182 H 0.33 0.24 0.06 -0.55 8.40 8.48 1umsA13 ASP 182 HA 0.22 0.09 0.53 -0.75 4.63 4.71 1umsA13 ASP 182 HB2 0.02 -0.03 0.07 -0.04 2.71 2.72 1umsA13 ASP 182 HB3 0.40 -0.18 0.06 -0.04 2.70 2.94 1umsA13 ASP 183 H 0.18 -0.23 -0.69 -0.55 8.40 7.11 1umsA13 ASP 183 HA 0.07 0.16 0.33 -0.75 4.63 4.43 1umsA13 ASP 183 HB2 0.12 -0.25 -0.09 -0.04 2.71 2.44 1umsA13 ASP 183 HB3 0.04 -0.06 -0.14 -0.04 2.70 2.50 1umsA13 GLU 184 H -0.11 0.25 -0.39 -0.55 8.60 7.81 1umsA13 GLU 184 HA -0.37 0.05 0.07 -0.75 4.29 3.29 1umsA13 GLU 184 HB2 -1.20 0.22 -0.02 -0.04 2.09 1.05 1umsA13 GLU 184 HB3 -2.01 -0.17 -0.13 -0.04 1.99 -0.36 1umsA13 GLU 184 HG2 -2.52 -0.10 -0.23 -0.04 2.34 -0.56 1umsA13 GLU 184 HG3 -0.90 0.02 -0.21 -0.04 2.34 1.21 1umsA13 GLN 185 H -0.61 0.03 -0.34 -0.55 8.47 7.01 1umsA13 GLN 185 HA -0.10 0.10 0.44 -0.75 4.36 4.05 1umsA13 GLN 185 HB2 -0.10 0.15 0.03 -0.04 2.15 2.19 1umsA13 GLN 185 HB3 -0.14 -0.05 0.08 -0.04 2.02 1.87 1umsA13 GLN 185 HG2 -0.05 0.01 0.04 -0.04 2.40 2.37 1umsA13 GLN 185 HG3 -0.05 0.00 0.04 -0.04 2.39 2.34 1umsA13 GLN 185 HE21 0.00 0.15 -0.24 -0.04 6.97 6.84 1umsA13 GLN 185 HE22 0.01 0.18 -0.11 -0.04 7.69 7.73 1umsA13 TRP 186 H -0.14 0.09 -0.07 -0.55 7.97 7.30 1umsA13 TRP 186 HA -0.01 -0.01 0.25 -0.75 4.62 4.09 1umsA13 TRP 186 HB2 -0.04 -0.08 0.10 -0.04 3.23 3.17 1umsA13 TRP 186 HB3 -0.04 -0.09 0.09 -0.04 3.23 3.15 1umsA13 TRP 186 HD1 -0.04 0.06 -0.08 -0.04 7.22 7.11 1umsA13 TRP 186 HE1 0.05 0.33 -0.33 -0.04 10.20 10.20 1umsA13 TRP 186 HE3 -0.05 0.05 -0.55 -0.04 7.59 7.00 1umsA13 TRP 186 HZ2 0.07 -0.11 -0.09 -0.04 7.44 7.27 1umsA13 TRP 186 HZ3 -0.02 -0.07 -0.22 -0.04 7.13 6.78 1umsA13 TRP 186 HH2 0.01 0.02 -0.27 -0.04 7.19 6.91 1umsA13 THR 187 H 0.25 0.35 0.40 -0.55 8.28 8.73 1umsA13 THR 187 HA 0.08 0.09 0.55 -0.75 4.39 4.35 1umsA13 THR 187 HB 0.02 0.32 -0.07 -0.04 4.32 4.55 1umsA13 THR 187 HG23 -0.00 0.01 0.07 -0.04 1.22 1.26 1umsA13 LYS 188 H 0.10 0.15 0.01 -0.55 8.42 8.13 1umsA13 LYS 188 HA 0.35 0.21 0.24 -0.75 4.32 4.36 1umsA13 LYS 188 HB2 0.22 -0.01 0.11 -0.04 1.87 2.15 1umsA13 LYS 188 HB3 0.25 0.09 0.34 -0.04 1.79 2.43 1umsA13 LYS 188 HG2 0.09 -0.04 -0.41 -0.04 1.46 1.05 1umsA13 LYS 188 HG3 0.08 0.03 0.03 -0.04 1.46 1.56 1umsA13 LYS 188 HD2 0.05 0.02 -0.03 -0.04 1.69 1.69 1umsA13 LYS 188 HD3 0.09 0.03 0.02 -0.04 1.68 1.77 1umsA13 LYS 188 HE2 0.16 -0.02 0.03 -0.04 2.99 3.12 1umsA13 LYS 188 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.96 1umsA13 ASP 189 H 0.11 0.49 -0.18 -0.55 8.40 8.27 1umsA13 ASP 189 HA 0.04 0.24 0.73 -0.75 4.63 4.89 1umsA13 ASP 189 HB2 0.02 -0.06 0.03 -0.04 2.71 2.65 1umsA13 ASP 189 HB3 0.01 0.09 0.16 -0.04 2.70 2.92 1umsA13 THR 190 H 0.06 0.30 -0.93 -0.55 8.28 7.17 1umsA13 THR 190 HA 0.00 0.06 0.22 -0.75 4.39 3.93 1umsA13 THR 190 HB -0.03 0.16 0.35 -0.04 4.32 4.76 1umsA13 THR 190 HG23 -0.05 -0.00 -0.06 -0.04 1.22 1.07 1umsA13 THR 191 H -0.00 0.05 -1.25 -0.55 8.28 6.53 1umsA13 THR 191 HA -0.52 0.27 0.56 -0.75 4.39 3.94 1umsA13 THR 191 HB -0.08 -0.05 0.04 -0.04 4.32 4.19 1umsA13 THR 191 HG23 -0.12 -0.02 -0.02 -0.04 1.22 1.02 1umsA13 GLY 192 H -0.01 0.30 0.06 -0.55 8.43 8.23 1umsA13 GLY 192 HA2 -0.03 0.11 0.32 -0.51 4.01 3.91 1umsA13 GLY 192 HA3 0.01 0.05 0.63 -0.51 4.01 4.19 1umsA13 THR 193 H 0.02 0.33 0.10 -0.55 8.28 8.18 1umsA13 THR 193 HA 0.23 0.32 0.46 -0.75 4.39 4.65 1umsA13 THR 193 HB -1.08 -0.09 -0.18 -0.04 4.32 2.93 1umsA13 THR 193 HG23 -0.30 -0.02 -0.60 -0.04 1.22 0.27 1umsA13 ASN 194 H 0.36 0.20 0.08 -0.55 8.53 8.62 1umsA13 ASN 194 HA 0.27 0.09 0.80 -0.75 4.76 5.17 1umsA13 ASN 194 HB2 -0.51 0.36 0.11 -0.04 2.88 2.79 1umsA13 ASN 194 HB3 -1.86 -0.15 0.19 -0.04 2.79 0.93 1umsA13 ASN 194 HD21 -0.09 0.05 0.08 -0.04 7.03 7.02 1umsA13 ASN 194 HD22 0.11 0.06 0.07 -0.04 7.74 7.95 1umsA13 LEU 195 H -0.05 0.27 0.15 -0.55 8.37 8.20 1umsA13 LEU 195 HA -1.21 0.02 0.31 -0.75 4.35 2.72 1umsA13 LEU 195 HB2 -0.67 0.01 0.16 -0.04 1.64 1.09 1umsA13 LEU 195 HB3 -0.42 0.07 0.16 -0.04 1.64 1.42 1umsA13 LEU 195 HG -0.56 0.04 0.06 -0.04 1.64 1.15 1umsA13 LEU 195 HD13 -1.06 0.03 -0.01 -0.04 0.93 -0.14 1umsA13 LEU 195 HD23 -1.40 -0.01 -0.06 -0.04 0.89 -0.62 1umsA13 PHE 196 H -0.16 0.09 -0.27 -0.55 8.34 7.45 1umsA13 PHE 196 HA -0.26 0.09 0.03 -0.75 4.62 3.73 1umsA13 PHE 196 HB2 -0.22 0.08 0.18 -0.04 3.15 3.15 1umsA13 PHE 196 HB3 -0.27 -0.08 0.13 -0.04 3.06 2.79 1umsA13 PHE 196 HD2 -0.17 0.06 0.01 -0.04 7.28 7.15 1umsA13 PHE 196 HE2 -0.32 -0.05 0.03 -0.04 7.38 6.99 1umsA13 PHE 196 HZ -1.69 0.01 -0.03 -0.04 7.32 5.56 1umsA13 LEU 197 H -0.71 0.20 0.02 -0.55 8.37 7.33 1umsA13 LEU 197 HA -0.85 0.07 0.45 -0.75 4.35 3.27 1umsA13 LEU 197 HB2 -0.50 0.05 0.15 -0.04 1.64 1.30 1umsA13 LEU 197 HB3 -0.26 0.05 0.20 -0.04 1.64 1.59 1umsA13 LEU 197 HG 0.13 0.00 -0.07 -0.04 1.64 1.66 1umsA13 LEU 197 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 1umsA13 LEU 197 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 1umsA13 VAL 198 H -0.09 0.28 -0.23 -0.55 8.24 7.65 1umsA13 VAL 198 HA 0.03 0.14 0.65 -0.75 4.13 4.20 1umsA13 VAL 198 HB -0.04 0.07 0.04 -0.04 2.12 2.14 1umsA13 VAL 198 HG13 0.00 -0.05 0.15 -0.04 0.97 1.03 1umsA13 VAL 198 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 1umsA13 ALA 199 H 0.09 0.24 -0.34 -0.55 8.40 7.84 1umsA13 ALA 199 HA 0.32 -0.00 0.44 -0.75 4.34 4.35 1umsA13 ALA 199 HB3 -0.10 0.04 0.10 -0.04 1.41 1.40 1umsA13 ALA 200 H 0.05 0.33 -0.13 -0.55 8.40 8.10 1umsA13 ALA 200 HA 0.70 0.02 0.60 -0.75 4.34 4.91 1umsA13 ALA 200 HB3 0.29 0.01 0.12 -0.04 1.41 1.79 1umsA13 HIS 201 H 0.19 0.54 0.12 -0.55 8.41 8.72 1umsA13 HIS 201 HA 0.13 -0.00 0.34 -0.75 4.63 4.35 1umsA13 HIS 201 HB2 -0.04 -0.01 0.13 -0.04 3.26 3.30 1umsA13 HIS 201 HB3 -0.11 -0.01 0.07 -0.04 3.20 3.12 1umsA13 HIS 201 HD2 -0.57 0.02 -0.05 -0.04 6.97 6.33 1umsA13 HIS 201 HE1 0.11 0.00 0.05 -0.04 7.75 7.86 1umsA13 GLU 202 H 0.10 0.30 -0.81 -0.55 8.60 7.64 1umsA13 GLU 202 HA -0.12 0.12 0.44 -0.75 4.29 3.97 1umsA13 GLU 202 HB2 0.00 -0.09 -0.04 -0.04 2.09 1.92 1umsA13 GLU 202 HB3 0.15 0.09 0.16 -0.04 1.99 2.35 1umsA13 GLU 202 HG2 0.16 -0.10 -0.19 -0.04 2.34 2.16 1umsA13 GLU 202 HG3 0.06 0.04 -0.33 -0.04 2.34 2.07 1umsA13 ILE 203 H 0.08 0.80 0.19 -0.55 8.25 8.77 1umsA13 ILE 203 HA -0.17 0.01 0.29 -0.75 4.18 3.55 1umsA13 ILE 203 HB 0.26 0.03 0.14 -0.04 1.89 2.27 1umsA13 ILE 203 HG12 -0.11 -0.02 -0.03 -0.04 1.49 1.28 1umsA13 ILE 203 HG13 0.02 -0.02 0.07 -0.04 1.21 1.24 1umsA13 ILE 203 HG23 -0.89 -0.01 -0.16 -0.04 0.93 -0.18 1umsA13 ILE 203 HD13 -0.02 -0.06 -0.15 -0.04 0.88 0.61 1umsA13 GLY 204 H -0.09 0.63 -0.28 -0.55 8.43 8.15 1umsA13 GLY 204 HA2 -1.21 0.02 0.41 -0.51 4.01 2.71 1umsA13 GLY 204 HA3 -0.11 0.01 0.12 -0.51 4.01 3.52 1umsA13 HIS 205 H -0.04 0.09 -0.59 -0.55 8.41 7.32 1umsA13 HIS 205 HA 0.03 -0.10 0.29 -0.75 4.63 4.09 1umsA13 HIS 205 HB2 -0.18 -0.04 0.40 -0.04 3.26 3.41 1umsA13 HIS 205 HB3 -0.12 -0.03 -0.06 -0.04 3.20 2.94 1umsA13 HIS 205 HD2 -0.68 -0.18 0.08 -0.04 6.97 6.14 1umsA13 HIS 205 HE1 -0.05 -0.03 0.06 -0.04 7.75 7.68 1umsA13 SER 206 H -0.04 0.55 -0.26 -0.55 8.46 8.17 1umsA13 SER 206 HA -0.02 -0.06 -0.05 -0.75 4.49 3.60 1umsA13 SER 206 HB2 -0.00 -0.05 -0.07 -0.04 3.95 3.80 1umsA13 SER 206 HB3 -0.06 0.11 0.00 -0.04 3.93 3.94 1umsA13 LEU 207 H -0.09 0.17 -0.16 -0.55 8.37 7.74 1umsA13 LEU 207 HA -0.00 -0.03 0.36 -0.75 4.35 3.92 1umsA13 LEU 207 HB2 -0.12 -0.12 0.19 -0.04 1.64 1.55 1umsA13 LEU 207 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 1umsA13 LEU 207 HG -0.06 0.05 0.11 -0.04 1.64 1.70 1umsA13 LEU 207 HD13 -0.41 -0.04 0.06 -0.04 0.93 0.50 1umsA13 LEU 207 HD23 0.24 -0.02 0.02 -0.04 0.89 1.09 1umsA13 GLY 208 H -0.14 0.04 0.02 -0.55 8.43 7.81 1umsA13 GLY 208 HA2 -0.39 0.21 0.29 -0.51 4.01 3.61 1umsA13 GLY 208 HA3 -0.47 0.10 0.69 -0.51 4.01 3.83 1umsA13 LEU 209 H -0.06 -0.01 0.07 -0.55 8.37 7.83 1umsA13 LEU 209 HA 0.24 0.35 0.38 -0.75 4.35 4.57 1umsA13 LEU 209 HB2 0.26 -0.23 -0.52 -0.04 1.64 1.11 1umsA13 LEU 209 HB3 0.19 -0.01 -0.08 -0.04 1.64 1.70 1umsA13 LEU 209 HG 0.25 0.02 -0.50 -0.04 1.64 1.37 1umsA13 LEU 209 HD13 0.43 -0.07 -0.09 -0.04 0.93 1.16 1umsA13 LEU 209 HD23 0.09 0.03 -0.03 -0.04 0.89 0.93 1umsA13 PHE 210 H 0.10 -0.03 -0.83 -0.55 8.34 7.03 1umsA13 PHE 210 HA 0.03 -0.19 0.18 -0.75 4.62 3.88 1umsA13 PHE 210 HB2 -0.29 0.09 0.02 -0.04 3.15 2.94 1umsA13 PHE 210 HB3 -0.24 0.32 -0.04 -0.04 3.06 3.06 1umsA13 PHE 210 HD2 -0.56 0.09 -0.11 -0.04 7.28 6.66 1umsA13 PHE 210 HE2 -0.45 -0.02 0.01 -0.04 7.38 6.87 1umsA13 PHE 210 HZ -0.21 -0.06 0.01 -0.04 7.32 7.01 1umsA13 HIS 211 H 0.19 -0.02 0.09 -0.55 8.41 8.13 1umsA13 HIS 211 HA 0.10 -0.07 0.46 -0.75 4.63 4.37 1umsA13 HIS 211 HB2 0.28 0.16 -0.07 -0.04 3.26 3.60 1umsA13 HIS 211 HB3 0.11 -0.00 0.03 -0.04 3.20 3.30 1umsA13 HIS 211 HD2 -0.01 -0.07 0.13 -0.04 6.97 6.97 1umsA13 HIS 211 HE1 0.08 -0.00 0.02 -0.04 7.75 7.80 1umsA13 SER 212 H 0.19 0.20 0.22 -0.55 8.46 8.52 1umsA13 SER 212 HA 0.13 0.21 0.55 -0.75 4.49 4.63 1umsA13 SER 212 HB2 0.15 -0.25 -0.08 -0.04 3.95 3.73 1umsA13 SER 212 HB3 0.10 -0.08 0.10 -0.04 3.93 4.01 1umsA13 ALA 213 H 0.07 0.22 0.04 -0.55 8.40 8.19 1umsA13 ALA 213 HA 0.08 0.11 0.65 -0.75 4.34 4.42 1umsA13 ALA 213 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1umsA13 ASN 214 H 0.08 0.22 -0.09 -0.55 8.53 8.20 1umsA13 ASN 214 HA -0.00 0.15 0.55 -0.75 4.76 4.70 1umsA13 ASN 214 HB2 0.03 0.24 -0.02 -0.04 2.88 3.09 1umsA13 ASN 214 HB3 0.06 -0.25 -0.01 -0.04 2.79 2.56 1umsA13 ASN 214 HD21 -0.00 0.03 0.03 -0.04 7.03 7.05 1umsA13 ASN 214 HD22 0.01 0.10 -0.12 -0.04 7.74 7.68 1umsA13 THR 215 H -0.08 0.23 0.07 -0.55 8.28 7.96 1umsA13 THR 215 HA -0.40 0.05 0.38 -0.75 4.39 3.68 1umsA13 THR 215 HB -0.35 0.08 0.14 -0.04 4.32 4.15 1umsA13 THR 215 HG23 -0.38 0.01 0.03 -0.04 1.22 0.83 1umsA13 GLU 216 H 0.19 0.24 0.52 -0.55 8.60 9.01 1umsA13 GLU 216 HA 0.11 0.05 0.34 -0.75 4.29 4.03 1umsA13 GLU 216 HB2 0.02 0.09 0.02 -0.04 2.09 2.18 1umsA13 GLU 216 HB3 0.02 0.17 0.13 -0.04 1.99 2.26 1umsA13 GLU 216 HG2 0.03 -0.21 -0.56 -0.04 2.34 1.56 1umsA13 GLU 216 HG3 0.03 0.00 -0.34 -0.04 2.34 2.00 1umsA13 ALA 217 H 0.11 0.31 0.25 -0.55 8.40 8.53 1umsA13 ALA 217 HA 0.01 0.14 0.10 -0.75 4.34 3.84 1umsA13 ALA 217 HB3 0.11 -0.04 0.17 -0.04 1.41 1.61 1umsA13 LEU 218 H -0.02 -0.12 0.24 -0.55 8.37 7.93 1umsA13 LEU 218 HA -0.18 0.22 0.60 -0.75 4.35 4.24 1umsA13 LEU 218 HB2 0.08 -0.08 0.07 -0.04 1.64 1.67 1umsA13 LEU 218 HB3 0.14 0.03 -0.04 -0.04 1.64 1.73 1umsA13 LEU 218 HG -0.36 -0.04 0.02 -0.04 1.64 1.22 1umsA13 LEU 218 HD13 -1.14 0.01 -0.07 -0.04 0.93 -0.30 1umsA13 LEU 218 HD23 -0.22 -0.01 -0.09 -0.04 0.89 0.52 1umsA13 MET 219 H 0.11 -0.18 -0.27 -0.55 8.47 7.58 1umsA13 MET 219 HA 0.23 0.16 0.50 -0.75 4.52 4.66 1umsA13 MET 219 HB2 0.16 -0.18 -0.02 -0.04 2.15 2.07 1umsA13 MET 219 HB3 0.17 0.04 -0.02 -0.04 2.03 2.18 1umsA13 MET 219 HG2 0.25 0.36 -0.32 -0.04 2.63 2.88 1umsA13 MET 219 HG3 0.27 -0.07 -0.01 -0.04 2.56 2.71 1umsA13 MET 219 HE3 0.16 0.04 -0.34 -0.04 2.10 1.93 1umsA13 TYR 220 H 0.12 0.13 -0.52 -0.55 8.29 7.47 1umsA13 TYR 220 HA 0.01 0.16 0.64 -0.75 4.56 4.62 1umsA13 TYR 220 HB2 0.01 -0.12 -0.11 -0.04 3.06 2.80 1umsA13 TYR 220 HB3 0.00 -0.01 0.24 -0.04 2.98 3.17 1umsA13 TYR 220 HD2 0.01 0.03 -0.06 -0.04 7.15 7.08 1umsA13 TYR 220 HE2 0.03 0.04 -0.09 -0.04 6.85 6.78 1umsA13 PRO 221 HA -0.23 0.12 -0.14 -0.51 4.44 3.68 1umsA13 PRO 221 HB2 -0.33 -0.09 -0.08 -0.04 2.28 1.73 1umsA13 PRO 221 HB3 -0.08 0.20 -0.17 -0.04 2.02 1.93 1umsA13 PRO 221 HG2 -0.16 -0.04 0.16 -0.04 2.03 1.95 1umsA13 PRO 221 HG3 -0.04 0.17 0.13 -0.04 2.03 2.25 1umsA13 PRO 221 HD2 -0.04 0.04 0.16 -0.04 3.68 3.80 1umsA13 PRO 221 HD3 0.08 0.19 0.36 -0.04 3.65 4.24 1umsA13 LEU 222 H -0.32 0.26 0.17 -0.55 8.37 7.93 1umsA13 LEU 222 HA -0.27 0.00 0.30 -0.75 4.35 3.62 1umsA13 LEU 222 HB2 -0.36 0.30 0.20 -0.04 1.64 1.74 1umsA13 LEU 222 HB3 -0.99 -0.01 -0.10 -0.04 1.64 0.50 1umsA13 LEU 222 HG -0.30 0.08 -0.01 -0.04 1.64 1.37 1umsA13 LEU 222 HD13 -0.56 -0.02 -0.35 -0.04 0.93 -0.05 1umsA13 LEU 222 HD23 -0.15 0.01 0.04 -0.04 0.89 0.75 1umsA13 TYR 223 H -0.12 0.18 0.09 -0.55 8.29 7.88 1umsA13 TYR 223 HA -0.11 -0.02 0.51 -0.75 4.56 4.18 1umsA13 TYR 223 HB2 -0.06 -0.08 0.21 -0.04 3.06 3.08 1umsA13 TYR 223 HB3 -0.06 0.20 0.22 -0.04 2.98 3.30 1umsA13 TYR 223 HD2 -0.02 -0.03 -0.03 -0.04 7.15 7.02 1umsA13 TYR 223 HE2 0.06 0.14 -0.16 -0.04 6.85 6.85 1umsA13 HIS 224 H -0.28 0.71 0.07 -0.55 8.41 8.36 1umsA13 HIS 224 HA -0.35 0.35 0.64 -0.75 4.63 4.52 1umsA13 HIS 224 HB2 -0.11 0.04 0.10 -0.04 3.26 3.25 1umsA13 HIS 224 HB3 -0.17 -0.01 -0.09 -0.04 3.20 2.88 1umsA13 HIS 224 HD2 -0.18 -0.09 -0.24 -0.04 6.97 6.42 1umsA13 HIS 224 HE1 -0.01 0.02 -0.09 -0.04 7.75 7.62 1umsA13 SER 225 H -0.18 0.02 -0.19 -0.55 8.46 7.56 1umsA13 SER 225 HA 0.10 0.01 0.37 -0.75 4.49 4.22 1umsA13 SER 225 HB2 0.38 -0.09 0.11 -0.04 3.95 4.31 1umsA13 SER 225 HB3 0.27 -0.07 0.13 -0.04 3.93 4.22 1umsA13 LEU 226 H 0.08 0.11 0.04 -0.55 8.37 8.06 1umsA13 LEU 226 HA 0.05 0.11 0.40 -0.75 4.35 4.16 1umsA13 LEU 226 HB2 0.03 0.13 -0.03 -0.04 1.64 1.74 1umsA13 LEU 226 HB3 0.11 0.04 0.06 -0.04 1.64 1.80 1umsA13 LEU 226 HG -0.10 -0.01 0.11 -0.04 1.64 1.60 1umsA13 LEU 226 HD13 -0.14 -0.06 -0.07 -0.04 0.93 0.61 1umsA13 LEU 226 HD23 -0.19 0.04 -0.06 -0.04 0.89 0.65 1umsA13 THR 227 H 0.13 -0.13 -0.20 -0.55 8.28 7.53 1umsA13 THR 227 HA 0.09 0.16 0.75 -0.75 4.39 4.64 1umsA13 THR 227 HB 0.05 0.07 -0.03 -0.04 4.32 4.37 1umsA13 THR 227 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.11 1umsA13 ASP 228 H 0.42 -0.15 -0.12 -0.55 8.40 8.00 1umsA13 ASP 228 HA 0.27 -0.13 0.33 -0.75 4.63 4.35 1umsA13 ASP 228 HB2 0.08 0.19 0.14 -0.04 2.71 3.08 1umsA13 ASP 228 HB3 0.07 -0.08 0.01 -0.04 2.70 2.67 1umsA13 LEU 229 H -0.21 0.10 0.04 -0.55 8.37 7.75 1umsA13 LEU 229 HA -0.47 -0.05 0.33 -0.75 4.35 3.41 1umsA13 LEU 229 HB2 -1.10 -0.09 0.07 -0.04 1.64 0.48 1umsA13 LEU 229 HB3 -0.77 0.06 0.16 -0.04 1.64 1.05 1umsA13 LEU 229 HG -0.84 -0.14 -0.71 -0.04 1.64 -0.09 1umsA13 LEU 229 HD13 -0.32 -0.05 -0.14 -0.04 0.93 0.38 1umsA13 LEU 229 HD23 -0.65 -0.00 -0.03 -0.04 0.89 0.17 1umsA13 THR 230 H -0.05 0.12 0.27 -0.55 8.28 8.08 1umsA13 THR 230 HA -0.08 0.13 0.55 -0.75 4.39 4.24 1umsA13 THR 230 HB -0.05 0.02 -0.17 -0.04 4.32 4.08 1umsA13 THR 230 HG23 0.02 0.08 -0.09 -0.04 1.22 1.19 1umsA13 ARG 231 H 0.03 0.11 0.00 -0.55 8.46 8.05 1umsA13 ARG 231 HA 0.03 0.06 0.42 -0.75 4.34 4.11 1umsA13 ARG 231 HB2 0.02 0.17 0.07 -0.04 1.90 2.12 1umsA13 ARG 231 HB3 0.03 0.04 0.10 -0.04 1.80 1.93 1umsA13 ARG 231 HG2 0.04 -0.02 0.08 -0.04 1.67 1.73 1umsA13 ARG 231 HG3 0.04 -0.02 0.06 -0.04 1.67 1.72 1umsA13 ARG 231 HD2 0.03 0.00 0.03 -0.04 3.22 3.24 1umsA13 ARG 231 HD3 0.03 0.00 0.02 -0.04 3.22 3.24 1umsA13 PHE 232 H 0.11 0.13 0.02 -0.55 8.34 8.06 1umsA13 PHE 232 HA -0.03 0.21 0.19 -0.75 4.62 4.24 1umsA13 PHE 232 HB2 -0.10 -0.10 0.01 -0.04 3.15 2.92 1umsA13 PHE 232 HB3 -0.22 -0.00 -0.07 -0.04 3.06 2.73 1umsA13 PHE 232 HD2 -0.23 0.13 -0.27 -0.04 7.28 6.86 1umsA13 PHE 232 HE2 -0.01 -0.09 -0.03 -0.04 7.38 7.21 1umsA13 PHE 232 HZ -0.14 -0.06 0.01 -0.04 7.32 7.09 1umsA13 ARG 233 H 0.07 0.04 -0.80 -0.55 8.46 7.22 1umsA13 ARG 233 HA 0.04 -0.04 0.24 -0.75 4.34 3.82 1umsA13 ARG 233 HB2 0.04 0.03 0.02 -0.04 1.90 1.94 1umsA13 ARG 233 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 1umsA13 ARG 233 HG2 0.02 0.11 -0.11 -0.04 1.67 1.65 1umsA13 ARG 233 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.62 1umsA13 ARG 233 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 1umsA13 ARG 233 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 1umsA13 LEU 234 H -0.02 -0.01 -0.10 -0.55 8.37 7.69 1umsA13 LEU 234 HA -0.17 0.19 0.45 -0.75 4.35 4.06 1umsA13 LEU 234 HB2 0.10 0.04 0.05 -0.04 1.64 1.80 1umsA13 LEU 234 HB3 -0.00 -0.26 0.18 -0.04 1.64 1.52 1umsA13 LEU 234 HG -1.02 -0.01 -0.06 -0.04 1.64 0.50 1umsA13 LEU 234 HD13 -0.32 0.02 -0.31 -0.04 0.93 0.27 1umsA13 LEU 234 HD23 0.13 0.02 -0.08 -0.04 0.89 0.91 1umsA13 SER 235 H 0.08 -0.09 0.20 -0.55 8.46 8.10 1umsA13 SER 235 HA 0.06 0.15 0.34 -0.75 4.49 4.29 1umsA13 SER 235 HB2 0.12 0.06 0.17 -0.04 3.95 4.27 1umsA13 SER 235 HB3 0.13 -0.18 0.19 -0.04 3.93 4.02 1umsA13 GLN 236 H 0.07 0.16 0.15 -0.55 8.47 8.31 1umsA13 GLN 236 HA 0.04 0.21 0.59 -0.75 4.36 4.44 1umsA13 GLN 236 HB2 0.03 0.04 0.10 -0.04 2.15 2.27 1umsA13 GLN 236 HB3 0.04 -0.03 0.09 -0.04 2.02 2.08 1umsA13 GLN 236 HG2 0.00 0.06 0.02 -0.04 2.40 2.44 1umsA13 GLN 236 HG3 -0.00 0.06 -0.10 -0.04 2.39 2.30 1umsA13 GLN 236 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 1umsA13 GLN 236 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 1umsA13 ASP 237 H 0.12 -0.09 -0.18 -0.55 8.40 7.70 1umsA13 ASP 237 HA 0.11 0.24 0.54 -0.75 4.63 4.77 1umsA13 ASP 237 HB2 0.25 -0.10 0.01 -0.04 2.71 2.82 1umsA13 ASP 237 HB3 0.54 0.25 0.02 -0.04 2.70 3.47 1umsA13 ASP 238 H 0.14 -0.08 -0.68 -0.55 8.40 7.23 1umsA13 ASP 238 HA 0.20 0.05 0.46 -0.75 4.63 4.59 1umsA13 ASP 238 HB2 0.25 -0.09 -0.03 -0.04 2.71 2.79 1umsA13 ASP 238 HB3 0.14 -0.16 -0.17 -0.04 2.70 2.46 1umsA13 ILE 239 H 0.07 0.11 -0.49 -0.55 8.25 7.39 1umsA13 ILE 239 HA -0.01 0.10 0.54 -0.75 4.18 4.06 1umsA13 ILE 239 HB 0.00 0.19 0.14 -0.04 1.89 2.18 1umsA13 ILE 239 HG12 0.02 0.01 -0.00 -0.04 1.49 1.48 1umsA13 ILE 239 HG13 0.04 0.12 0.09 -0.04 1.21 1.41 1umsA13 ILE 239 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.82 1umsA13 ILE 239 HD13 0.01 0.00 0.05 -0.04 0.88 0.90 1umsA13 ASN 240 H 0.03 0.29 -0.32 -0.55 8.53 7.98 1umsA13 ASN 240 HA -0.10 0.16 0.40 -0.75 4.76 4.46 1umsA13 ASN 240 HB2 -0.10 -0.04 0.00 -0.04 2.88 2.70 1umsA13 ASN 240 HB3 -0.04 0.01 0.15 -0.04 2.79 2.87 1umsA13 ASN 240 HD21 -0.30 -0.01 -0.08 -0.04 7.03 6.59 1umsA13 ASN 240 HD22 -0.76 0.02 -0.07 -0.04 7.74 6.88 1umsA13 GLY 241 H 0.05 0.18 -0.85 -0.55 8.43 7.26 1umsA13 GLY 241 HA2 0.22 0.07 0.28 -0.51 4.01 4.06 1umsA13 GLY 241 HA3 0.19 0.15 0.28 -0.51 4.01 4.12 1umsA13 ILE 242 H 0.11 0.48 0.12 -0.55 8.25 8.40 1umsA13 ILE 242 HA 0.16 0.02 0.55 -0.75 4.18 4.16 1umsA13 ILE 242 HB 0.20 -0.03 0.22 -0.04 1.89 2.23 1umsA13 ILE 242 HG12 0.49 -0.05 0.04 -0.04 1.49 1.93 1umsA13 ILE 242 HG13 0.37 0.06 0.13 -0.04 1.21 1.73 1umsA13 ILE 242 HG23 0.18 0.01 -0.13 -0.04 0.93 0.94 1umsA13 ILE 242 HD13 0.30 -0.03 -0.04 -0.04 0.88 1.07 1umsA13 GLN 243 H -0.13 0.31 -0.08 -0.55 8.47 8.03 1umsA13 GLN 243 HA -1.82 0.11 0.41 -0.75 4.36 2.31 1umsA13 GLN 243 HB2 -0.39 -0.02 0.20 -0.04 2.15 1.91 1umsA13 GLN 243 HB3 -0.27 0.05 0.07 -0.04 2.02 1.83 1umsA13 GLN 243 HG2 -0.42 0.04 0.11 -0.04 2.40 2.10 1umsA13 GLN 243 HG3 -0.77 -0.02 0.06 -0.04 2.39 1.62 1umsA13 GLN 243 HE21 0.07 0.04 0.01 -0.04 6.97 7.05 1umsA13 GLN 243 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 1umsA13 SER 244 H -0.01 0.02 -1.15 -0.55 8.46 6.78 1umsA13 SER 244 HA 0.08 0.30 0.79 -0.75 4.49 4.91 1umsA13 SER 244 HB2 0.16 -0.02 0.04 -0.04 3.95 4.09 1umsA13 SER 244 HB3 0.22 -0.07 0.07 -0.04 3.93 4.11 1umsA13 LEU 245 H 0.11 0.23 0.15 -0.55 8.37 8.32 1umsA13 LEU 245 HA 0.13 0.07 0.50 -0.75 4.35 4.30 1umsA13 LEU 245 HB2 0.18 0.03 0.18 -0.04 1.64 1.98 1umsA13 LEU 245 HB3 0.14 0.00 0.14 -0.04 1.64 1.88 1umsA13 LEU 245 HG 0.14 0.02 0.40 -0.04 1.64 2.16 1umsA13 LEU 245 HD13 0.20 -0.02 0.07 -0.04 0.93 1.14 1umsA13 LEU 245 HD23 0.10 -0.06 0.05 -0.04 0.89 0.94 1umsA13 TYR 246 H 0.24 0.24 -0.04 -0.55 8.29 8.18 1umsA13 TYR 246 HA 0.07 -0.02 0.33 -0.75 4.56 4.18 1umsA13 TYR 246 HB2 0.10 0.03 0.28 -0.04 3.06 3.44 1umsA13 TYR 246 HB3 0.09 -0.22 -0.13 -0.04 2.98 2.68 1umsA13 TYR 246 HD2 0.08 0.06 -0.22 -0.04 7.15 7.03 1umsA13 TYR 246 HE2 0.06 -0.03 -0.02 -0.04 6.85 6.82 1umsA13 GLY 247 H 0.16 0.43 -1.10 -0.55 8.43 7.37 1umsA13 GLY 247 HA2 0.14 0.02 0.37 -0.51 4.01 4.02 1umsA13 GLY 247 HA3 0.11 0.04 0.31 -0.51 4.01 3.96 1umsA13 PRO 248 HA 0.05 0.03 0.18 -0.51 4.44 4.19 1umsA13 PRO 248 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 1umsA13 PRO 248 HB3 0.03 -0.04 0.04 -0.04 2.02 2.01 1umsA13 PRO 248 HG2 0.04 0.02 -0.02 -0.04 2.03 2.03 1umsA13 PRO 248 HG3 0.05 0.01 -0.02 -0.04 2.03 2.02 1umsA13 PRO 248 HD2 0.09 0.04 -0.27 -0.04 3.68 3.50 1umsA13 PRO 248 HD3 0.09 0.19 -0.01 -0.04 3.65 3.89