============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 -12.775 -3.279 7.449 -99.200 -91.000 PHE 4 1.000 -17.670 -6.393 4.440 -99.200 -91.000 TRP 10 1.040 -11.333 -2.039 -7.521 -99.200 -91.000 TRP6 10 1.020 -10.788 0.278 -7.836 -99.200 -91.000 HIS 14 0.900 -7.673 -12.112 -13.707 -99.200 -91.000 TYR 17 0.840 1.871 -2.176 -9.309 -99.200 -91.000 TYR 22 0.840 8.415 5.442 -11.291 -99.200 -91.000 TRP 42 1.040 -1.382 -5.805 -0.940 -99.200 -91.000 TRP6 42 1.020 -2.802 -5.586 0.942 -99.200 -91.000 PHE 50 1.000 -3.913 -6.410 -5.784 -99.200 -91.000 TYR 54 0.840 -3.629 -5.605 -15.639 -99.200 -91.000 PHE 64 1.000 8.040 12.405 -6.488 -99.200 -91.000 HIS 69 0.900 0.696 16.865 -1.651 -99.200 -91.000 PHE 72 1.000 -5.190 9.111 5.506 -99.200 -91.000 TYR 73 0.840 -2.737 8.708 8.487 -99.200 -91.000 PHE 75 1.000 3.786 18.247 8.405 -99.200 -91.000 HIS 84 0.900 0.667 13.247 1.781 -99.200 -91.000 TYR 86 0.840 -6.606 11.540 0.463 -99.200 -91.000 HIS 97 0.900 -0.674 12.319 -2.713 -99.200 -91.000 PHE 98 1.000 3.942 5.381 -1.112 -99.200 -91.000 TRP 104 1.040 11.160 7.185 0.025 -99.200 -91.000 TRP6 104 1.020 9.773 6.218 1.643 -99.200 -91.000 PHE 114 1.000 7.142 -4.141 1.172 -99.200 -91.000 HIS 119 0.900 -1.013 3.094 5.890 -99.200 -91.000 HIS 123 0.900 -4.807 3.257 5.098 -99.200 -91.000 PHE 128 1.000 -9.014 3.251 6.424 -99.200 -91.000 HIS 129 0.900 -6.577 3.104 9.635 -99.200 -91.000 TYR 138 0.840 4.095 -4.594 14.097 -99.200 -91.000 TYR 141 0.840 10.283 -0.198 6.349 -99.200 -91.000 HIS 142 0.900 11.443 -4.771 13.430 -99.200 -91.000 PHE 150 1.000 3.835 -7.535 4.132 -99.200 -91.000 TYR 164 0.840 -11.282 -15.208 -0.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umtA1 PHE 83 HA 0.04 -0.13 0.18 -0.75 4.62 3.95 1umtA1 PHE 83 HB2 0.12 -0.12 0.18 -0.04 3.15 3.28 1umtA1 PHE 83 HB3 0.14 -0.07 0.10 -0.04 3.06 3.19 1umtA1 PHE 83 HD2 0.28 0.08 -0.03 -0.04 7.28 7.57 1umtA1 PHE 83 HE2 0.27 0.04 -0.12 -0.04 7.38 7.53 1umtA1 PHE 83 HZ 0.16 -0.07 -0.11 -0.04 7.32 7.26 1umtA1 ARG 84 H -0.20 0.01 0.15 -0.55 8.46 7.87 1umtA1 ARG 84 HA -0.28 0.07 0.57 -0.75 4.34 3.95 1umtA1 ARG 84 HB2 -0.54 0.04 0.30 -0.04 1.90 1.65 1umtA1 ARG 84 HB3 -0.37 0.01 0.41 -0.04 1.80 1.80 1umtA1 ARG 84 HG2 -0.30 -0.05 0.11 -0.04 1.67 1.38 1umtA1 ARG 84 HG3 -0.53 -0.01 0.15 -0.04 1.67 1.24 1umtA1 ARG 84 HD2 -0.28 0.01 0.19 -0.04 3.22 3.10 1umtA1 ARG 84 HD3 -0.24 0.07 0.11 -0.04 3.22 3.13 1umtA1 THR 85 H -0.32 0.13 0.33 -0.55 8.28 7.87 1umtA1 THR 85 HA -0.16 -0.02 0.34 -0.75 4.39 3.80 1umtA1 THR 85 HB 0.22 0.08 -0.03 -0.04 4.32 4.55 1umtA1 THR 85 HG23 -0.00 -0.09 -0.23 -0.04 1.22 0.85 1umtA1 PHE 86 H 0.09 -0.08 0.04 -0.55 8.34 7.84 1umtA1 PHE 86 HA 0.02 -0.20 0.24 -0.75 4.62 3.93 1umtA1 PHE 86 HB2 0.04 -0.05 -0.00 -0.04 3.15 3.10 1umtA1 PHE 86 HB3 0.05 -0.06 -0.13 -0.04 3.06 2.87 1umtA1 PHE 86 HD2 0.11 -0.07 -0.28 -0.04 7.28 7.00 1umtA1 PHE 86 HE2 0.22 -0.02 -0.06 -0.04 7.38 7.47 1umtA1 PHE 86 HZ 0.10 -0.05 -0.02 -0.04 7.32 7.31 1umtA1 PRO 87 HA 0.19 -0.05 0.34 -0.51 4.44 4.42 1umtA1 PRO 87 HB2 0.13 0.04 0.08 -0.04 2.28 2.49 1umtA1 PRO 87 HB3 0.23 0.02 0.09 -0.04 2.02 2.33 1umtA1 PRO 87 HG2 0.10 0.04 -0.05 -0.04 2.03 2.08 1umtA1 PRO 87 HG3 0.18 0.01 0.01 -0.04 2.03 2.20 1umtA1 PRO 87 HD2 0.04 0.10 0.39 -0.04 3.68 4.17 1umtA1 PRO 87 HD3 0.18 0.17 -0.08 -0.04 3.65 3.88 1umtA1 GLY 88 H 0.12 0.19 0.16 -0.55 8.43 8.35 1umtA1 GLY 88 HA2 0.08 -0.03 0.32 -0.51 4.01 3.87 1umtA1 GLY 88 HA3 0.06 0.09 0.49 -0.51 4.01 4.13 1umtA1 ILE 89 H 0.08 -0.23 -0.91 -0.55 8.25 6.65 1umtA1 ILE 89 HA 0.06 -0.17 0.13 -0.75 4.18 3.45 1umtA1 ILE 89 HB 0.09 0.20 0.24 -0.04 1.89 2.37 1umtA1 ILE 89 HG12 0.12 -0.24 0.09 -0.04 1.49 1.41 1umtA1 ILE 89 HG13 0.11 -0.10 -0.31 -0.04 1.21 0.87 1umtA1 ILE 89 HG23 0.20 -0.06 -0.09 -0.04 0.93 0.93 1umtA1 ILE 89 HD13 0.09 0.05 -0.22 -0.04 0.88 0.75 1umtA1 PRO 90 HA -0.22 0.17 0.33 -0.51 4.44 4.21 1umtA1 PRO 90 HB2 -0.39 0.02 0.10 -0.04 2.28 1.98 1umtA1 PRO 90 HB3 -0.36 0.03 0.19 -0.04 2.02 1.84 1umtA1 PRO 90 HG2 -0.14 0.18 0.18 -0.04 2.03 2.22 1umtA1 PRO 90 HG3 -0.21 0.14 0.04 -0.04 2.03 1.96 1umtA1 PRO 90 HD2 0.00 0.07 0.13 -0.04 3.68 3.84 1umtA1 PRO 90 HD3 -0.05 -0.03 -0.07 -0.04 3.65 3.46 1umtA1 LYS 91 H -0.67 0.13 0.04 -0.55 8.42 7.36 1umtA1 LYS 91 HA -0.31 0.11 0.32 -0.75 4.32 3.68 1umtA1 LYS 91 HB2 -1.22 0.03 0.11 -0.04 1.87 0.76 1umtA1 LYS 91 HB3 -0.48 0.01 0.17 -0.04 1.79 1.45 1umtA1 LYS 91 HG2 -0.30 0.04 0.00 -0.04 1.46 1.16 1umtA1 LYS 91 HG3 -0.45 -0.04 0.08 -0.04 1.46 1.00 1umtA1 LYS 91 HD2 -0.42 0.02 0.03 -0.04 1.69 1.28 1umtA1 LYS 91 HD3 -0.27 0.00 0.04 -0.04 1.68 1.41 1umtA1 LYS 91 HE2 -0.20 0.02 0.02 -0.04 2.99 2.79 1umtA1 LYS 91 HE3 -0.25 -0.01 0.06 -0.04 2.99 2.74 1umtA1 TRP 92 H -0.16 0.61 -0.75 -0.55 7.97 7.13 1umtA1 TRP 92 HA -0.01 -0.01 0.34 -0.75 4.62 4.18 1umtA1 TRP 92 HB2 -0.02 -0.05 0.06 -0.04 3.23 3.18 1umtA1 TRP 92 HB3 -0.02 0.10 0.20 -0.04 3.23 3.47 1umtA1 TRP 92 HD1 -0.05 0.03 -0.05 -0.04 7.22 7.10 1umtA1 TRP 92 HE1 -0.05 -0.05 -0.06 -0.04 10.20 10.01 1umtA1 TRP 92 HE3 -0.02 0.02 0.00 -0.04 7.59 7.55 1umtA1 TRP 92 HZ2 -0.05 0.01 0.00 -0.04 7.44 7.35 1umtA1 TRP 92 HZ3 -0.03 -0.03 0.02 -0.04 7.13 7.06 1umtA1 TRP 92 HH2 -0.04 0.27 0.05 -0.04 7.19 7.43 1umtA1 ARG 93 H 0.10 0.11 0.05 -0.55 8.46 8.18 1umtA1 ARG 93 HA 0.09 0.35 0.42 -0.75 4.34 4.44 1umtA1 ARG 93 HB2 0.05 0.01 0.24 -0.04 1.90 2.15 1umtA1 ARG 93 HB3 0.03 0.13 0.14 -0.04 1.80 2.07 1umtA1 ARG 93 HG2 0.03 -0.01 0.05 -0.04 1.67 1.70 1umtA1 ARG 93 HG3 0.05 -0.06 0.07 -0.04 1.67 1.69 1umtA1 ARG 93 HD2 0.07 -0.01 -0.32 -0.04 3.22 2.91 1umtA1 ARG 93 HD3 0.05 0.01 -0.06 -0.04 3.22 3.17 1umtA1 LYS 94 H 0.14 0.26 -0.71 -0.55 8.42 7.56 1umtA1 LYS 94 HA 0.08 0.13 0.75 -0.75 4.32 4.52 1umtA1 LYS 94 HB2 0.08 0.02 -0.07 -0.04 1.87 1.86 1umtA1 LYS 94 HB3 0.12 0.02 -0.06 -0.04 1.79 1.83 1umtA1 LYS 94 HG2 0.07 0.06 -0.17 -0.04 1.46 1.38 1umtA1 LYS 94 HG3 0.10 -0.09 -0.21 -0.04 1.46 1.21 1umtA1 LYS 94 HD2 0.06 0.03 -0.05 -0.04 1.69 1.70 1umtA1 LYS 94 HD3 0.05 0.02 -0.04 -0.04 1.68 1.66 1umtA1 LYS 94 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 1umtA1 LYS 94 HE3 0.06 -0.03 -0.06 -0.04 2.99 2.92 1umtA1 THR 95 H 0.04 0.20 0.02 -0.55 8.28 7.99 1umtA1 THR 95 HA -0.12 0.09 0.62 -0.75 4.39 4.24 1umtA1 THR 95 HB -0.21 0.26 -0.04 -0.04 4.32 4.28 1umtA1 THR 95 HG23 -0.01 0.00 -0.29 -0.04 1.22 0.89 1umtA1 HIS 96 H -0.04 0.31 -0.95 -0.55 8.41 7.19 1umtA1 HIS 96 HA -0.00 0.22 0.66 -0.75 4.63 4.76 1umtA1 HIS 96 HB2 -0.02 -0.09 0.00 -0.04 3.26 3.11 1umtA1 HIS 96 HB3 -0.02 0.02 0.08 -0.04 3.20 3.23 1umtA1 HIS 96 HD2 -0.01 -0.14 -0.20 -0.04 6.97 6.57 1umtA1 HIS 96 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.67 1umtA1 LEU 97 H -0.22 0.20 0.09 -0.55 8.37 7.89 1umtA1 LEU 97 HA -0.11 0.17 0.84 -0.75 4.35 4.50 1umtA1 LEU 97 HB2 -0.61 -0.04 0.03 -0.04 1.64 0.97 1umtA1 LEU 97 HB3 -0.46 -0.05 0.15 -0.04 1.64 1.23 1umtA1 LEU 97 HG -0.18 0.03 -0.27 -0.04 1.64 1.18 1umtA1 LEU 97 HD13 -0.19 0.03 0.03 -0.04 0.93 0.76 1umtA1 LEU 97 HD23 -0.81 -0.02 0.04 -0.04 0.89 0.05 1umtA1 THR 98 H -0.31 0.13 0.26 -0.55 8.28 7.81 1umtA1 THR 98 HA -0.26 0.19 1.03 -0.75 4.39 4.60 1umtA1 THR 98 HB -0.87 0.06 -0.31 -0.04 4.32 3.16 1umtA1 THR 98 HG23 -0.28 -0.03 -0.02 -0.04 1.22 0.85 1umtA1 TYR 99 H -0.40 0.61 0.30 -0.55 8.29 8.25 1umtA1 TYR 99 HA -0.16 0.21 0.78 -0.75 4.56 4.63 1umtA1 TYR 99 HB2 -0.13 0.08 0.14 -0.04 3.06 3.10 1umtA1 TYR 99 HB3 -0.09 -0.01 -0.16 -0.04 2.98 2.68 1umtA1 TYR 99 HD2 -0.08 -0.01 -0.26 -0.04 7.15 6.75 1umtA1 TYR 99 HE2 -0.05 0.02 -0.12 -0.04 6.85 6.66 1umtA1 ARG 100 H 0.04 0.42 0.30 -0.55 8.46 8.67 1umtA1 ARG 100 HA -0.24 -0.01 0.50 -0.75 4.34 3.84 1umtA1 ARG 100 HB2 -0.21 0.09 -0.05 -0.04 1.90 1.69 1umtA1 ARG 100 HB3 -0.13 -0.02 -0.03 -0.04 1.80 1.58 1umtA1 ARG 100 HG2 -0.17 0.03 -0.07 -0.04 1.67 1.42 1umtA1 ARG 100 HG3 -0.15 0.01 0.01 -0.04 1.67 1.50 1umtA1 ARG 100 HD2 -0.11 -0.01 -0.11 -0.04 3.22 2.95 1umtA1 ARG 100 HD3 -0.14 -0.15 -0.55 -0.04 3.22 2.34 1umtA1 ILE 101 H -0.09 0.14 0.12 -0.55 8.25 7.87 1umtA1 ILE 101 HA -0.20 0.10 0.85 -0.75 4.18 4.18 1umtA1 ILE 101 HB -0.84 0.19 0.17 -0.04 1.89 1.36 1umtA1 ILE 101 HG12 0.03 -0.01 0.17 -0.04 1.49 1.64 1umtA1 ILE 101 HG13 0.13 -0.05 0.08 -0.04 1.21 1.33 1umtA1 ILE 101 HG23 -0.24 -0.04 -0.02 -0.04 0.93 0.59 1umtA1 ILE 101 HD13 0.05 -0.02 0.03 -0.04 0.88 0.90 1umtA1 VAL 102 H -0.17 0.48 0.31 -0.55 8.24 8.30 1umtA1 VAL 102 HA -0.14 0.03 0.36 -0.75 4.13 3.62 1umtA1 VAL 102 HB -0.07 -0.20 -0.07 -0.04 2.12 1.74 1umtA1 VAL 102 HG13 -0.04 0.00 -0.05 -0.04 0.97 0.84 1umtA1 VAL 102 HG23 -0.09 0.02 -0.07 -0.04 0.95 0.77 1umtA1 ASN 103 H -0.12 0.01 0.08 -0.55 8.53 7.96 1umtA1 ASN 103 HA -0.14 0.21 0.63 -0.75 4.76 4.70 1umtA1 ASN 103 HB2 0.29 -0.15 0.10 -0.04 2.88 3.08 1umtA1 ASN 103 HB3 0.08 0.01 0.16 -0.04 2.79 3.01 1umtA1 ASN 103 HD21 0.11 -0.17 0.11 -0.04 7.03 7.04 1umtA1 ASN 103 HD22 0.09 0.10 -0.01 -0.04 7.74 7.88 1umtA1 TYR 104 H -0.48 0.23 0.03 -0.55 8.29 7.52 1umtA1 TYR 104 HA -0.27 0.01 0.31 -0.75 4.56 3.86 1umtA1 TYR 104 HB2 -0.24 -0.03 -0.06 -0.04 3.06 2.69 1umtA1 TYR 104 HB3 -0.21 -0.02 0.06 -0.04 2.98 2.77 1umtA1 TYR 104 HD2 -0.13 -0.07 -0.09 -0.04 7.15 6.82 1umtA1 TYR 104 HE2 -0.06 -0.04 -0.04 -0.04 6.85 6.67 1umtA1 THR 105 H -0.20 0.08 0.07 -0.55 8.28 7.69 1umtA1 THR 105 HA -0.78 0.24 0.80 -0.75 4.39 3.90 1umtA1 THR 105 HB 0.51 -0.06 0.08 -0.04 4.32 4.81 1umtA1 THR 105 HG23 0.34 -0.03 -0.09 -0.04 1.22 1.40 1umtA1 PRO 106 HA -0.03 0.09 0.24 -0.51 4.44 4.23 1umtA1 PRO 106 HB2 0.01 0.04 0.17 -0.04 2.28 2.46 1umtA1 PRO 106 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.01 1umtA1 PRO 106 HG2 0.10 0.07 0.03 -0.04 2.03 2.18 1umtA1 PRO 106 HG3 0.07 0.03 0.09 -0.04 2.03 2.19 1umtA1 PRO 106 HD2 0.19 0.09 0.17 -0.04 3.68 4.09 1umtA1 PRO 106 HD3 -0.17 0.24 0.29 -0.04 3.65 3.97 1umtA1 ASP 107 H 0.16 0.25 -0.51 -0.55 8.40 7.75 1umtA1 ASP 107 HA 0.12 0.19 0.75 -0.75 4.63 4.93 1umtA1 ASP 107 HB2 0.52 -0.18 0.09 -0.04 2.71 3.09 1umtA1 ASP 107 HB3 0.17 -0.01 0.04 -0.04 2.70 2.86 1umtA1 LEU 108 H 0.24 -0.06 0.07 -0.55 8.37 8.08 1umtA1 LEU 108 HA 0.08 0.23 0.61 -0.75 4.35 4.51 1umtA1 LEU 108 HB2 0.08 -0.08 -0.09 -0.04 1.64 1.51 1umtA1 LEU 108 HB3 0.06 0.04 0.04 -0.04 1.64 1.74 1umtA1 LEU 108 HG 0.28 -0.11 -0.20 -0.04 1.64 1.56 1umtA1 LEU 108 HD13 0.15 -0.01 -0.08 -0.04 0.93 0.94 1umtA1 LEU 108 HD23 0.10 0.04 -0.17 -0.04 0.89 0.81 1umtA1 PRO 109 HA -0.05 0.16 0.41 -0.51 4.44 4.46 1umtA1 PRO 109 HB2 -0.04 -0.16 0.02 -0.04 2.28 2.05 1umtA1 PRO 109 HB3 -0.06 0.08 0.10 -0.04 2.02 2.10 1umtA1 PRO 109 HG2 -0.01 0.08 0.05 -0.04 2.03 2.11 1umtA1 PRO 109 HG3 -0.01 0.14 0.07 -0.04 2.03 2.18 1umtA1 PRO 109 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 1umtA1 PRO 109 HD3 0.02 0.27 0.14 -0.04 3.65 4.04 1umtA1 LYS 110 H -0.15 0.26 0.14 -0.55 8.42 8.11 1umtA1 LYS 110 HA -0.23 0.12 0.38 -0.75 4.32 3.84 1umtA1 LYS 110 HB2 -1.35 0.10 -0.01 -0.04 1.87 0.57 1umtA1 LYS 110 HB3 -0.38 0.11 0.08 -0.04 1.79 1.56 1umtA1 LYS 110 HG2 -0.24 -0.06 0.13 -0.04 1.46 1.25 1umtA1 LYS 110 HG3 -0.41 0.03 -0.02 -0.04 1.46 1.02 1umtA1 LYS 110 HD2 -0.45 0.07 -0.02 -0.04 1.69 1.25 1umtA1 LYS 110 HD3 -0.23 0.04 0.02 -0.04 1.68 1.48 1umtA1 LYS 110 HE2 -0.12 0.06 0.01 -0.04 2.99 2.89 1umtA1 LYS 110 HE3 -0.13 -0.02 0.02 -0.04 2.99 2.82 1umtA1 ASP 111 H -0.22 0.14 -0.15 -0.55 8.40 7.62 1umtA1 ASP 111 HA -0.12 0.13 0.38 -0.75 4.63 4.27 1umtA1 ASP 111 HB2 -0.12 0.05 0.07 -0.04 2.71 2.67 1umtA1 ASP 111 HB3 -0.08 0.00 -0.05 -0.04 2.70 2.54 1umtA1 ALA 112 H -0.07 0.33 -0.66 -0.55 8.40 7.46 1umtA1 ALA 112 HA -0.01 0.16 0.53 -0.75 4.34 4.26 1umtA1 ALA 112 HB3 0.00 0.05 0.01 -0.04 1.41 1.42 1umtA1 VAL 113 H -0.06 0.52 -0.10 -0.55 8.24 8.05 1umtA1 VAL 113 HA -0.15 -0.07 0.56 -0.75 4.13 3.72 1umtA1 VAL 113 HB -0.08 0.20 0.18 -0.04 2.12 2.38 1umtA1 VAL 113 HG13 -0.22 -0.02 0.02 -0.04 0.97 0.71 1umtA1 VAL 113 HG23 -0.12 0.02 0.00 -0.04 0.95 0.81 1umtA1 ASP 114 H -0.02 0.43 -0.15 -0.55 8.40 8.11 1umtA1 ASP 114 HA 0.02 0.03 0.50 -0.75 4.63 4.43 1umtA1 ASP 114 HB2 0.22 0.10 0.11 -0.04 2.71 3.10 1umtA1 ASP 114 HB3 0.02 0.03 0.14 -0.04 2.70 2.84 1umtA1 SER 115 H -0.02 0.31 -0.43 -0.55 8.46 7.78 1umtA1 SER 115 HA 0.01 0.03 0.32 -0.75 4.49 4.10 1umtA1 SER 115 HB2 -0.00 0.14 0.16 -0.04 3.95 4.22 1umtA1 SER 115 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 1umtA1 ALA 116 H -0.05 0.14 -0.74 -0.55 8.40 7.20 1umtA1 ALA 116 HA 0.21 0.07 0.41 -0.75 4.34 4.27 1umtA1 ALA 116 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.36 1umtA1 VAL 117 H -0.24 0.42 -0.14 -0.55 8.24 7.73 1umtA1 VAL 117 HA -0.36 -0.03 0.39 -0.75 4.13 3.38 1umtA1 VAL 117 HB -0.24 0.14 0.22 -0.04 2.12 2.21 1umtA1 VAL 117 HG13 -0.51 -0.01 -0.09 -0.04 0.97 0.32 1umtA1 VAL 117 HG23 -0.50 -0.02 0.02 -0.04 0.95 0.41 1umtA1 GLU 118 H -0.23 0.46 0.03 -0.55 8.60 8.32 1umtA1 GLU 118 HA -0.25 -0.03 0.26 -0.75 4.29 3.51 1umtA1 GLU 118 HB2 0.09 0.02 0.01 -0.04 2.09 2.16 1umtA1 GLU 118 HB3 0.00 0.04 -0.02 -0.04 1.99 1.98 1umtA1 GLU 118 HG2 0.05 0.04 -0.18 -0.04 2.34 2.21 1umtA1 GLU 118 HG3 0.16 -0.04 0.00 -0.04 2.34 2.42 1umtA1 LYS 119 H -0.01 0.37 -0.70 -0.55 8.42 7.53 1umtA1 LYS 119 HA 0.00 0.07 0.64 -0.75 4.32 4.28 1umtA1 LYS 119 HB2 0.29 0.18 0.23 -0.04 1.87 2.53 1umtA1 LYS 119 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1umtA1 LYS 119 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.43 1umtA1 LYS 119 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1umtA1 LYS 119 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.68 1umtA1 LYS 119 HD3 -0.16 -0.01 0.05 -0.04 1.68 1.52 1umtA1 LYS 119 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 1umtA1 LYS 119 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1umtA1 ALA 120 H 0.05 0.49 0.19 -0.55 8.40 8.59 1umtA1 ALA 120 HA -0.04 -0.08 0.41 -0.75 4.34 3.88 1umtA1 ALA 120 HB3 -0.08 -0.01 0.13 -0.04 1.41 1.41 1umtA1 LEU 121 H -0.12 0.35 -0.29 -0.55 8.37 7.76 1umtA1 LEU 121 HA -0.16 -0.02 0.24 -0.75 4.35 3.66 1umtA1 LEU 121 HB2 -0.13 0.23 -0.10 -0.04 1.64 1.60 1umtA1 LEU 121 HB3 0.03 0.08 -0.29 -0.04 1.64 1.42 1umtA1 LEU 121 HG -0.24 0.01 -0.26 -0.04 1.64 1.12 1umtA1 LEU 121 HD13 -0.54 -0.01 -0.15 -0.04 0.93 0.18 1umtA1 LEU 121 HD23 -1.08 0.01 -0.37 -0.04 0.89 -0.60 1umtA1 LYS 122 H -0.01 0.28 -0.52 -0.55 8.42 7.61 1umtA1 LYS 122 HA 0.08 0.04 0.33 -0.75 4.32 4.02 1umtA1 LYS 122 HB2 0.01 0.11 0.26 -0.04 1.87 2.21 1umtA1 LYS 122 HB3 -0.02 -0.00 0.14 -0.04 1.79 1.87 1umtA1 LYS 122 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.32 1umtA1 LYS 122 HG3 0.04 -0.00 0.06 -0.04 1.46 1.51 1umtA1 LYS 122 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1umtA1 LYS 122 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1umtA1 LYS 122 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1umtA1 LYS 122 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1umtA1 VAL 123 H -0.07 0.37 -0.08 -0.55 8.24 7.92 1umtA1 VAL 123 HA 0.03 0.17 0.73 -0.75 4.13 4.31 1umtA1 VAL 123 HB -0.08 0.04 0.05 -0.04 2.12 2.09 1umtA1 VAL 123 HG13 0.02 -0.04 -0.12 -0.04 0.97 0.79 1umtA1 VAL 123 HG23 -0.03 -0.03 -0.22 -0.04 0.95 0.64 1umtA1 TRP 124 H -0.15 0.54 -0.02 -0.55 7.97 7.79 1umtA1 TRP 124 HA 0.10 -0.11 0.38 -0.75 4.62 4.23 1umtA1 TRP 124 HB2 -0.46 0.19 0.01 -0.04 3.23 2.92 1umtA1 TRP 124 HB3 -0.09 -0.03 -0.05 -0.04 3.23 3.01 1umtA1 TRP 124 HD1 -0.41 -0.07 -0.74 -0.04 7.22 5.96 1umtA1 TRP 124 HE1 -0.11 -0.11 -0.11 -0.04 10.20 9.84 1umtA1 TRP 124 HE3 0.11 0.04 0.01 -0.04 7.59 7.71 1umtA1 TRP 124 HZ2 0.07 0.08 -0.03 -0.04 7.44 7.52 1umtA1 TRP 124 HZ3 0.09 -0.05 -0.03 -0.04 7.13 7.10 1umtA1 TRP 124 HH2 0.08 -0.08 -0.09 -0.04 7.19 7.07 1umtA1 GLU 125 H 0.26 0.26 -0.86 -0.55 8.60 7.71 1umtA1 GLU 125 HA 0.38 0.20 0.43 -0.75 4.29 4.54 1umtA1 GLU 125 HB2 0.44 -0.32 -0.02 -0.04 2.09 2.14 1umtA1 GLU 125 HB3 0.26 0.16 0.09 -0.04 1.99 2.46 1umtA1 GLU 125 HG2 0.14 0.00 -0.23 -0.04 2.34 2.20 1umtA1 GLU 125 HG3 0.14 0.23 0.08 -0.04 2.34 2.76 1umtA1 GLU 126 H 0.14 0.17 -0.05 -0.55 8.60 8.32 1umtA1 GLU 126 HA 0.09 0.06 0.46 -0.75 4.29 4.14 1umtA1 GLU 126 HB2 0.06 0.02 0.19 -0.04 2.09 2.32 1umtA1 GLU 126 HB3 0.07 -0.06 0.15 -0.04 1.99 2.11 1umtA1 GLU 126 HG2 0.06 0.01 -0.13 -0.04 2.34 2.24 1umtA1 GLU 126 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 1umtA1 VAL 127 H 0.15 0.30 -0.23 -0.55 8.24 7.91 1umtA1 VAL 127 HA 0.13 0.04 0.35 -0.75 4.13 3.90 1umtA1 VAL 127 HB 0.12 -0.04 -0.06 -0.04 2.12 2.10 1umtA1 VAL 127 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.85 1umtA1 VAL 127 HG23 0.18 -0.01 0.06 -0.04 0.95 1.14 1umtA1 THR 128 H 0.30 0.30 0.08 -0.55 8.28 8.41 1umtA1 THR 128 HA 0.44 0.14 0.68 -0.75 4.39 4.89 1umtA1 THR 128 HB 0.26 0.12 0.28 -0.04 4.32 4.93 1umtA1 THR 128 HG23 0.39 -0.01 0.15 -0.04 1.22 1.71 1umtA1 PRO 129 HA 0.01 0.06 0.43 -0.51 4.44 4.43 1umtA1 PRO 129 HB2 0.09 -0.20 0.09 -0.04 2.28 2.22 1umtA1 PRO 129 HB3 -0.04 0.01 0.02 -0.04 2.02 1.97 1umtA1 PRO 129 HG2 -0.30 0.04 0.13 -0.04 2.03 1.86 1umtA1 PRO 129 HG3 -0.07 0.03 0.14 -0.04 2.03 2.09 1umtA1 PRO 129 HD2 0.29 0.04 0.39 -0.04 3.68 4.35 1umtA1 PRO 129 HD3 0.11 0.31 -0.01 -0.04 3.65 4.02 1umtA1 LEU 130 H 0.09 -0.10 -1.01 -0.55 8.37 6.80 1umtA1 LEU 130 HA -0.18 -0.03 0.31 -0.75 4.35 3.70 1umtA1 LEU 130 HB2 -0.02 0.09 -0.07 -0.04 1.64 1.60 1umtA1 LEU 130 HB3 -0.58 -0.11 -0.21 -0.04 1.64 0.70 1umtA1 LEU 130 HG -0.23 0.04 0.03 -0.04 1.64 1.44 1umtA1 LEU 130 HD13 0.05 0.01 -0.19 -0.04 0.93 0.76 1umtA1 LEU 130 HD23 -0.64 -0.02 -0.08 -0.04 0.89 0.11 1umtA1 THR 131 H -0.26 -0.04 -0.18 -0.55 8.28 7.24 1umtA1 THR 131 HA 0.12 0.09 0.63 -0.75 4.39 4.48 1umtA1 THR 131 HB 0.13 -0.01 -0.03 -0.04 4.32 4.37 1umtA1 THR 131 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 1umtA1 PHE 132 H 0.37 0.22 0.02 -0.55 8.34 8.41 1umtA1 PHE 132 HA 0.03 0.35 0.66 -0.75 4.62 4.92 1umtA1 PHE 132 HB2 0.11 -0.02 -0.16 -0.04 3.15 3.04 1umtA1 PHE 132 HB3 0.10 -0.07 -0.14 -0.04 3.06 2.92 1umtA1 PHE 132 HD2 0.02 0.06 -0.21 -0.04 7.28 7.11 1umtA1 PHE 132 HE2 -0.01 0.12 -0.23 -0.04 7.38 7.22 1umtA1 PHE 132 HZ -0.10 -0.02 -0.10 -0.04 7.32 7.06 1umtA1 SER 133 H 0.15 0.24 0.21 -0.55 8.46 8.52 1umtA1 SER 133 HA 0.26 -0.00 0.39 -0.75 4.49 4.38 1umtA1 SER 133 HB2 0.18 0.14 -0.12 -0.04 3.95 4.12 1umtA1 SER 133 HB3 0.03 0.10 -0.09 -0.04 3.93 3.92 1umtA1 ARG 134 H -0.24 0.08 0.11 -0.55 8.46 7.86 1umtA1 ARG 134 HA -1.38 0.09 0.51 -0.75 4.34 2.80 1umtA1 ARG 134 HB2 -0.23 0.05 0.05 -0.04 1.90 1.73 1umtA1 ARG 134 HB3 -0.35 0.02 0.15 -0.04 1.80 1.58 1umtA1 ARG 134 HG2 -0.71 -0.07 0.06 -0.04 1.67 0.91 1umtA1 ARG 134 HG3 -0.15 -0.01 0.08 -0.04 1.67 1.55 1umtA1 ARG 134 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 1umtA1 ARG 134 HD3 -0.07 0.06 0.03 -0.04 3.22 3.20 1umtA1 LEU 135 H -0.43 0.15 0.33 -0.55 8.37 7.87 1umtA1 LEU 135 HA -0.34 -0.06 0.28 -0.75 4.35 3.48 1umtA1 LEU 135 HB2 -0.18 -0.07 0.11 -0.04 1.64 1.46 1umtA1 LEU 135 HB3 -0.11 0.02 -0.21 -0.04 1.64 1.29 1umtA1 LEU 135 HG -0.19 -0.07 -0.22 -0.04 1.64 1.13 1umtA1 LEU 135 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1umtA1 LEU 135 HD23 -0.11 -0.06 -0.36 -0.04 0.89 0.32 1umtA1 TYR 136 H -0.22 0.10 0.15 -0.55 8.29 7.77 1umtA1 TYR 136 HA -0.06 0.12 0.66 -0.75 4.56 4.52 1umtA1 TYR 136 HB2 -0.06 0.01 0.10 -0.04 3.06 3.07 1umtA1 TYR 136 HB3 -0.05 -0.02 0.02 -0.04 2.98 2.88 1umtA1 TYR 136 HD2 -0.06 -0.01 -0.07 -0.04 7.15 6.98 1umtA1 TYR 136 HE2 -0.02 0.02 -0.25 -0.04 6.85 6.56 1umtA1 GLU 137 H 0.03 0.23 0.08 -0.55 8.60 8.39 1umtA1 GLU 137 HA 0.00 0.05 0.36 -0.75 4.29 3.95 1umtA1 GLU 137 HB2 0.02 0.00 -0.18 -0.04 2.09 1.89 1umtA1 GLU 137 HB3 0.01 -0.10 0.08 -0.04 1.99 1.93 1umtA1 GLU 137 HG2 0.01 0.10 0.12 -0.04 2.34 2.53 1umtA1 GLU 137 HG3 0.03 -0.02 -0.44 -0.04 2.34 1.87 1umtA1 GLY 138 H -0.01 0.08 0.10 -0.55 8.43 8.05 1umtA1 GLY 138 HA2 -0.01 0.01 0.31 -0.51 4.01 3.82 1umtA1 GLY 138 HA3 -0.00 0.01 0.38 -0.51 4.01 3.89 1umtA1 GLU 139 H -0.00 0.05 0.21 -0.55 8.60 8.30 1umtA1 GLU 139 HA -0.03 0.06 0.58 -0.75 4.29 4.14 1umtA1 GLU 139 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 1umtA1 GLU 139 HB3 0.03 0.12 0.12 -0.04 1.99 2.21 1umtA1 GLU 139 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1umtA1 GLU 139 HG3 0.01 -0.09 0.02 -0.04 2.34 2.23 1umtA1 ALA 140 H -0.08 0.15 0.05 -0.55 8.40 7.98 1umtA1 ALA 140 HA -0.25 0.16 0.69 -0.75 4.34 4.19 1umtA1 ALA 140 HB3 -0.17 0.01 -0.31 -0.04 1.41 0.90 1umtA1 ASP 141 H -0.39 0.37 0.18 -0.55 8.40 8.01 1umtA1 ASP 141 HA -1.92 0.13 0.57 -0.75 4.63 2.65 1umtA1 ASP 141 HB2 -0.75 -0.12 0.22 -0.04 2.71 2.03 1umtA1 ASP 141 HB3 -0.23 0.02 0.27 -0.04 2.70 2.72 1umtA1 ILE 142 H -0.14 0.12 0.19 -0.55 8.25 7.87 1umtA1 ILE 142 HA -0.01 0.58 0.90 -0.75 4.18 4.89 1umtA1 ILE 142 HB -0.07 -0.12 -0.09 -0.04 1.89 1.57 1umtA1 ILE 142 HG12 -0.18 -0.04 0.02 -0.04 1.49 1.24 1umtA1 ILE 142 HG13 -0.06 -0.01 -0.10 -0.04 1.21 1.00 1umtA1 ILE 142 HG23 -0.02 0.09 -0.05 -0.04 0.93 0.91 1umtA1 ILE 142 HD13 -0.05 -0.02 0.09 -0.04 0.88 0.85 1umtA1 MET 143 H -0.02 0.76 0.25 -0.55 8.47 8.91 1umtA1 MET 143 HA -0.04 -0.03 1.02 -0.75 4.52 4.72 1umtA1 MET 143 HB2 -0.08 0.13 0.22 -0.04 2.15 2.38 1umtA1 MET 143 HB3 -0.07 -0.06 -0.08 -0.04 2.03 1.78 1umtA1 MET 143 HG2 -0.06 -0.06 -0.06 -0.04 2.63 2.41 1umtA1 MET 143 HG3 -0.06 -0.01 -0.02 -0.04 2.56 2.43 1umtA1 MET 143 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.95 1umtA1 ILE 144 H -0.07 0.57 0.34 -0.55 8.25 8.55 1umtA1 ILE 144 HA -0.01 0.19 1.12 -0.75 4.18 4.73 1umtA1 ILE 144 HB -0.13 -0.05 0.09 -0.04 1.89 1.75 1umtA1 ILE 144 HG12 0.14 -0.06 -0.09 -0.04 1.49 1.43 1umtA1 ILE 144 HG13 0.03 0.16 -0.31 -0.04 1.21 1.05 1umtA1 ILE 144 HG23 -0.23 0.02 -0.11 -0.04 0.93 0.57 1umtA1 ILE 144 HD13 -0.09 -0.00 -0.30 -0.04 0.88 0.45 1umtA1 SER 145 H -0.05 0.57 0.36 -0.55 8.46 8.79 1umtA1 SER 145 HA 0.03 -0.08 0.78 -0.75 4.49 4.46 1umtA1 SER 145 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 1umtA1 SER 145 HB3 -0.10 0.07 0.02 -0.04 3.93 3.88 1umtA1 PHE 146 H 0.35 0.27 0.17 -0.55 8.34 8.58 1umtA1 PHE 146 HA 0.19 -0.04 0.88 -0.75 4.62 4.89 1umtA1 PHE 146 HB2 0.16 0.08 0.13 -0.04 3.15 3.48 1umtA1 PHE 146 HB3 0.07 -0.04 -0.26 -0.04 3.06 2.79 1umtA1 PHE 146 HD2 0.12 -0.06 0.07 -0.04 7.28 7.36 1umtA1 PHE 146 HE2 0.10 0.05 0.05 -0.04 7.38 7.54 1umtA1 PHE 146 HZ 0.09 0.06 0.04 -0.04 7.32 7.47 1umtA1 ALA 147 H 0.22 0.51 0.23 -0.55 8.40 8.81 1umtA1 ALA 147 HA -0.09 0.10 0.34 -0.75 4.34 3.94 1umtA1 ALA 147 HB3 0.05 0.06 -0.02 -0.04 1.41 1.47 1umtA1 VAL 148 H 0.05 0.30 0.02 -0.55 8.24 8.07 1umtA1 VAL 148 HA -0.42 0.07 0.33 -0.75 4.13 3.35 1umtA1 VAL 148 HB -0.05 -0.11 0.13 -0.04 2.12 2.06 1umtA1 VAL 148 HG13 -0.03 0.10 0.14 -0.04 0.97 1.15 1umtA1 VAL 148 HG23 0.10 0.01 -0.10 -0.04 0.95 0.92 1umtA1 ARG 149 H 0.06 0.06 0.09 -0.55 8.46 8.11 1umtA1 ARG 149 HA 0.09 0.08 0.37 -0.75 4.34 4.13 1umtA1 ARG 149 HB2 0.05 0.16 0.09 -0.04 1.90 2.15 1umtA1 ARG 149 HB3 0.07 -0.02 0.12 -0.04 1.80 1.92 1umtA1 ARG 149 HG2 0.05 -0.14 0.10 -0.04 1.67 1.64 1umtA1 ARG 149 HG3 0.04 0.14 0.07 -0.04 1.67 1.88 1umtA1 ARG 149 HD2 0.07 0.15 -0.04 -0.04 3.22 3.35 1umtA1 ARG 149 HD3 0.07 -0.25 -0.06 -0.04 3.22 2.94 1umtA1 GLU 150 H 0.06 0.13 0.50 -0.55 8.60 8.74 1umtA1 GLU 150 HA -0.25 -0.07 0.41 -0.75 4.29 3.62 1umtA1 GLU 150 HB2 -0.41 0.04 0.08 -0.04 2.09 1.76 1umtA1 GLU 150 HB3 -0.51 0.02 0.13 -0.04 1.99 1.58 1umtA1 GLU 150 HG2 -0.07 -0.07 -0.32 -0.04 2.34 1.83 1umtA1 GLU 150 HG3 -0.10 0.07 0.11 -0.04 2.34 2.38 1umtA1 HIS 151 H 0.07 0.10 -0.05 -0.55 8.41 7.98 1umtA1 HIS 151 HA 0.00 0.19 0.43 -0.75 4.63 4.50 1umtA1 HIS 151 HB2 0.04 -0.17 -0.24 -0.04 3.26 2.85 1umtA1 HIS 151 HB3 0.10 -0.13 -0.02 -0.04 3.20 3.11 1umtA1 HIS 151 HD2 0.09 0.11 -0.51 -0.04 6.97 6.62 1umtA1 HIS 151 HE1 0.20 0.02 -0.09 -0.04 7.75 7.83 1umtA1 GLY 152 H 0.15 -0.11 -0.00 -0.55 8.43 7.92 1umtA1 GLY 152 HA2 0.10 -0.01 0.27 -0.51 4.01 3.87 1umtA1 GLY 152 HA3 0.07 0.21 0.54 -0.51 4.01 4.32 1umtA1 ASP 153 H 0.26 -0.02 -0.01 -0.55 8.40 8.07 1umtA1 ASP 153 HA 0.30 0.24 0.70 -0.75 4.63 5.11 1umtA1 ASP 153 HB2 0.47 -0.19 -0.13 -0.04 2.71 2.81 1umtA1 ASP 153 HB3 0.09 -0.08 0.04 -0.04 2.70 2.72 1umtA1 PHE 154 H 0.41 -0.05 0.05 -0.55 8.34 8.20 1umtA1 PHE 154 HA 0.08 0.24 0.79 -0.75 4.62 4.98 1umtA1 PHE 154 HB2 -0.37 0.15 -0.11 -0.04 3.15 2.78 1umtA1 PHE 154 HB3 -0.28 -0.34 0.16 -0.04 3.06 2.56 1umtA1 PHE 154 HD2 -0.29 -0.12 0.10 -0.04 7.28 6.92 1umtA1 PHE 154 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.25 1umtA1 PHE 154 HZ 0.22 -0.01 -0.05 -0.04 7.32 7.44 1umtA1 TYR 155 H 0.28 0.01 0.14 -0.55 8.29 8.17 1umtA1 TYR 155 HA -0.03 0.25 0.78 -0.75 4.56 4.80 1umtA1 TYR 155 HB2 0.07 -0.02 0.13 -0.04 3.06 3.19 1umtA1 TYR 155 HB3 -0.06 0.04 0.19 -0.04 2.98 3.10 1umtA1 TYR 155 HD2 -0.11 0.09 -0.09 -0.04 7.15 7.00 1umtA1 TYR 155 HE2 -0.10 0.02 -0.02 -0.04 6.85 6.71 1umtA1 PRO 156 HA -0.28 0.10 0.19 -0.51 4.44 3.94 1umtA1 PRO 156 HB2 0.08 0.15 0.14 -0.04 2.28 2.60 1umtA1 PRO 156 HB3 -1.09 0.01 0.21 -0.04 2.02 1.12 1umtA1 PRO 156 HG2 0.24 0.16 -0.00 -0.04 2.03 2.38 1umtA1 PRO 156 HG3 0.18 -0.14 0.07 -0.04 2.03 2.09 1umtA1 PRO 156 HD2 0.24 0.41 -0.36 -0.04 3.68 3.93 1umtA1 PRO 156 HD3 0.33 -0.25 -0.05 -0.04 3.65 3.64 1umtA1 PHE 157 H -0.10 0.07 0.23 -0.55 8.34 7.99 1umtA1 PHE 157 HA -0.07 -0.18 0.14 -0.75 4.62 3.76 1umtA1 PHE 157 HB2 -0.04 -0.06 0.22 -0.04 3.15 3.23 1umtA1 PHE 157 HB3 -0.07 0.02 0.22 -0.04 3.06 3.19 1umtA1 PHE 157 HD2 -0.03 -0.11 -0.18 -0.04 7.28 6.92 1umtA1 PHE 157 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.30 1umtA1 PHE 157 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 1umtA1 ASP 158 H -0.15 0.18 -0.15 -0.55 8.40 7.73 1umtA1 ASP 158 HA -0.33 0.10 0.59 -0.75 4.63 4.24 1umtA1 ASP 158 HB2 -0.15 0.03 0.21 -0.04 2.71 2.75 1umtA1 ASP 158 HB3 -0.26 0.00 0.13 -0.04 2.70 2.53 1umtA1 GLY 159 H -0.02 -0.30 -0.77 -0.55 8.43 6.80 1umtA1 GLY 159 HA2 -0.00 -0.20 0.08 -0.51 4.01 3.37 1umtA1 GLY 159 HA3 -0.01 0.13 0.18 -0.51 4.01 3.80 1umtA1 PRO 160 HA -0.24 -0.28 0.07 -0.51 4.44 3.49 1umtA1 PRO 160 HB2 -0.13 0.04 -0.11 -0.04 2.28 2.04 1umtA1 PRO 160 HB3 -0.22 -0.22 0.00 -0.04 2.02 1.55 1umtA1 PRO 160 HG2 -0.06 0.05 0.04 -0.04 2.03 2.02 1umtA1 PRO 160 HG3 -0.07 0.13 -0.01 -0.04 2.03 2.05 1umtA1 PRO 160 HD2 -0.03 0.11 0.11 -0.04 3.68 3.83 1umtA1 PRO 160 HD3 -0.05 0.19 -0.12 -0.04 3.65 3.64 1umtA1 GLY 161 H -0.25 -0.11 -0.07 -0.55 8.43 7.46 1umtA1 GLY 161 HA2 -0.09 -0.16 0.18 -0.51 4.01 3.44 1umtA1 GLY 161 HA3 -0.07 0.18 0.60 -0.51 4.01 4.21 1umtA1 ASN 162 H -0.01 0.24 0.09 -0.55 8.53 8.31 1umtA1 ASN 162 HA 0.01 -0.02 0.36 -0.75 4.76 4.36 1umtA1 ASN 162 HB2 -0.05 0.29 0.45 -0.04 2.88 3.53 1umtA1 ASN 162 HB3 -0.05 -0.15 0.28 -0.04 2.79 2.84 1umtA1 ASN 162 HD21 -0.09 0.01 0.09 -0.04 7.03 7.00 1umtA1 ASN 162 HD22 -0.07 -0.06 0.00 -0.04 7.74 7.57 1umtA1 VAL 163 H -0.01 0.34 0.25 -0.55 8.24 8.27 1umtA1 VAL 163 HA 0.16 0.11 0.63 -0.75 4.13 4.28 1umtA1 VAL 163 HB 0.02 -0.23 0.24 -0.04 2.12 2.12 1umtA1 VAL 163 HG13 0.17 0.01 -0.01 -0.04 0.97 1.10 1umtA1 VAL 163 HG23 -0.07 0.06 0.06 -0.04 0.95 0.96 1umtA1 LEU 164 H 0.07 0.00 0.17 -0.55 8.37 8.06 1umtA1 LEU 164 HA 0.07 0.26 0.39 -0.75 4.35 4.31 1umtA1 LEU 164 HB2 0.21 -0.34 0.11 -0.04 1.64 1.58 1umtA1 LEU 164 HB3 0.11 0.37 -0.03 -0.04 1.64 2.05 1umtA1 LEU 164 HG 0.81 -0.09 -0.24 -0.04 1.64 2.07 1umtA1 LEU 164 HD13 0.14 0.12 -0.65 -0.04 0.93 0.50 1umtA1 LEU 164 HD23 0.36 0.02 -0.07 -0.04 0.89 1.16 1umtA1 ALA 165 H -0.05 -0.02 0.16 -0.55 8.40 7.94 1umtA1 ALA 165 HA -0.64 0.24 0.61 -0.75 4.34 3.81 1umtA1 ALA 165 HB3 -0.42 0.00 -0.05 -0.04 1.41 0.90 1umtA1 HIS 166 H -0.11 0.48 0.06 -0.55 8.41 8.29 1umtA1 HIS 166 HA 0.09 0.11 0.92 -0.75 4.63 5.00 1umtA1 HIS 166 HB2 0.05 -0.27 0.03 -0.04 3.26 3.03 1umtA1 HIS 166 HB3 0.02 0.16 -0.40 -0.04 3.20 2.94 1umtA1 HIS 166 HD2 -0.12 0.27 -0.01 -0.04 6.97 7.06 1umtA1 HIS 166 HE1 -0.43 0.03 -0.15 -0.04 7.75 7.16 1umtA1 ALA 167 H -0.17 0.21 -0.10 -0.55 8.40 7.79 1umtA1 ALA 167 HA -0.46 0.17 0.73 -0.75 4.34 4.03 1umtA1 ALA 167 HB3 -0.21 0.00 -0.03 -0.04 1.41 1.13 1umtA1 TYR 168 H -0.34 0.77 0.30 -0.55 8.29 8.48 1umtA1 TYR 168 HA -0.41 0.02 0.53 -0.75 4.56 3.95 1umtA1 TYR 168 HB2 -0.11 0.04 -0.17 -0.04 3.06 2.78 1umtA1 TYR 168 HB3 -0.13 -0.07 -0.38 -0.04 2.98 2.36 1umtA1 TYR 168 HD2 -0.12 -0.04 -0.03 -0.04 7.15 6.92 1umtA1 TYR 168 HE2 0.03 0.01 -0.13 -0.04 6.85 6.71 1umtA1 ALA 169 H -0.05 0.01 0.04 -0.55 8.40 7.84 1umtA1 ALA 169 HA -0.12 0.13 0.08 -0.75 4.34 3.68 1umtA1 ALA 169 HB3 -0.31 0.00 0.16 -0.04 1.41 1.21 1umtA1 PRO 170 HA 0.07 0.05 0.27 -0.51 4.44 4.33 1umtA1 PRO 170 HB2 -0.35 -0.03 0.07 -0.04 2.28 1.93 1umtA1 PRO 170 HB3 -0.08 0.03 -0.03 -0.04 2.02 1.91 1umtA1 PRO 170 HG2 -0.25 -0.07 0.24 -0.04 2.03 1.92 1umtA1 PRO 170 HG3 -0.23 0.25 0.30 -0.04 2.03 2.31 1umtA1 PRO 170 HD2 -0.21 -0.01 0.20 -0.04 3.68 3.62 1umtA1 PRO 170 HD3 -0.26 0.27 0.39 -0.04 3.65 4.01 1umtA1 GLY 171 H -0.19 0.12 0.11 -0.55 8.43 7.92 1umtA1 GLY 171 HA2 -0.17 0.05 0.50 -0.51 4.01 3.88 1umtA1 GLY 171 HA3 -0.16 -0.02 0.32 -0.51 4.01 3.63 1umtA1 PRO 172 HA -0.08 -0.05 0.36 -0.51 4.44 4.16 1umtA1 PRO 172 HB2 -0.01 -0.13 -0.04 -0.04 2.28 2.06 1umtA1 PRO 172 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 1umtA1 PRO 172 HG2 -0.09 0.03 0.06 -0.04 2.03 1.99 1umtA1 PRO 172 HG3 -0.08 0.06 0.07 -0.04 2.03 2.04 1umtA1 PRO 172 HD2 -0.13 0.01 -0.04 -0.04 3.68 3.49 1umtA1 PRO 172 HD3 -0.12 0.12 0.12 -0.04 3.65 3.73 1umtA1 GLY 173 H -0.14 0.04 0.12 -0.55 8.43 7.90 1umtA1 GLY 173 HA2 -0.14 -0.02 0.26 -0.51 4.01 3.59 1umtA1 GLY 173 HA3 0.15 0.08 0.38 -0.51 4.01 4.11 1umtA1 ILE 174 H 0.08 0.06 0.03 -0.55 8.25 7.88 1umtA1 ILE 174 HA 0.02 0.07 0.66 -0.75 4.18 4.18 1umtA1 ILE 174 HB 0.01 0.06 0.02 -0.04 1.89 1.94 1umtA1 ILE 174 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.42 1umtA1 ILE 174 HG13 0.04 -0.11 0.14 -0.04 1.21 1.24 1umtA1 ILE 174 HG23 0.01 -0.01 0.02 -0.04 0.93 0.90 1umtA1 ILE 174 HD13 -0.04 0.02 0.02 -0.04 0.88 0.83 1umtA1 ASN 175 H 0.04 0.12 0.16 -0.55 8.53 8.31 1umtA1 ASN 175 HA 0.06 0.27 0.11 -0.75 4.76 4.44 1umtA1 ASN 175 HB2 0.29 0.10 0.17 -0.04 2.88 3.40 1umtA1 ASN 175 HB3 0.06 -0.03 0.27 -0.04 2.79 3.05 1umtA1 ASN 175 HD21 0.07 0.04 0.14 -0.04 7.03 7.24 1umtA1 ASN 175 HD22 0.09 -0.12 0.05 -0.04 7.74 7.73 1umtA1 GLY 176 H 0.07 0.59 0.18 -0.55 8.43 8.73 1umtA1 GLY 176 HA2 0.05 0.02 0.38 -0.51 4.01 3.94 1umtA1 GLY 176 HA3 0.11 0.09 0.79 -0.51 4.01 4.48 1umtA1 ASP 177 H 0.06 0.25 0.09 -0.55 8.40 8.24 1umtA1 ASP 177 HA -0.01 0.28 0.86 -0.75 4.63 5.02 1umtA1 ASP 177 HB2 0.14 -0.02 0.10 -0.04 2.71 2.88 1umtA1 ASP 177 HB3 0.18 -0.16 0.11 -0.04 2.70 2.78 1umtA1 ALA 178 H -0.04 0.45 0.35 -0.55 8.40 8.62 1umtA1 ALA 178 HA -0.04 0.08 0.56 -0.75 4.34 4.18 1umtA1 ALA 178 HB3 0.09 0.01 -0.11 -0.04 1.41 1.35 1umtA1 HIS 179 H 0.00 0.29 -0.05 -0.55 8.41 8.10 1umtA1 HIS 179 HA 0.08 0.23 0.63 -0.75 4.63 4.82 1umtA1 HIS 179 HB2 -0.46 -0.01 -0.00 -0.04 3.26 2.75 1umtA1 HIS 179 HB3 -0.09 -0.08 -0.22 -0.04 3.20 2.78 1umtA1 HIS 179 HD2 -0.38 0.09 0.01 -0.04 6.97 6.64 1umtA1 HIS 179 HE1 0.20 0.05 -0.10 -0.04 7.75 7.86 1umtA1 PHE 180 H 0.40 0.36 0.25 -0.55 8.34 8.80 1umtA1 PHE 180 HA 0.13 0.06 0.47 -0.75 4.62 4.52 1umtA1 PHE 180 HB2 -0.08 -0.01 0.10 -0.04 3.15 3.12 1umtA1 PHE 180 HB3 -0.34 -0.03 -0.14 -0.04 3.06 2.51 1umtA1 PHE 180 HD2 -0.30 0.11 -0.04 -0.04 7.28 7.01 1umtA1 PHE 180 HE2 -0.12 -0.06 -0.34 -0.04 7.38 6.82 1umtA1 PHE 180 HZ -0.08 0.13 -0.29 -0.04 7.32 7.04 1umtA1 ASP 181 H 0.26 0.22 0.01 -0.55 8.40 8.35 1umtA1 ASP 181 HA 0.23 0.07 0.38 -0.75 4.63 4.56 1umtA1 ASP 181 HB2 0.38 0.01 -0.05 -0.04 2.71 3.00 1umtA1 ASP 181 HB3 0.16 -0.22 -0.08 -0.04 2.70 2.53 1umtA1 ASP 182 H 0.29 0.32 0.11 -0.55 8.40 8.57 1umtA1 ASP 182 HA 0.62 0.05 0.41 -0.75 4.63 4.95 1umtA1 ASP 182 HB2 0.21 -0.02 -0.04 -0.04 2.71 2.82 1umtA1 ASP 182 HB3 0.12 -0.24 -0.02 -0.04 2.70 2.53 1umtA1 ASP 183 H 0.19 -0.19 -0.58 -0.55 8.40 7.28 1umtA1 ASP 183 HA 0.10 0.11 0.22 -0.75 4.63 4.30 1umtA1 ASP 183 HB2 0.08 -0.22 0.04 -0.04 2.71 2.57 1umtA1 ASP 183 HB3 0.05 -0.05 -0.12 -0.04 2.70 2.55 1umtA1 GLU 184 H 0.05 0.28 -0.43 -0.55 8.60 7.96 1umtA1 GLU 184 HA -0.27 0.05 0.11 -0.75 4.29 3.43 1umtA1 GLU 184 HB2 -0.86 0.28 -0.03 -0.04 2.09 1.44 1umtA1 GLU 184 HB3 -2.09 -0.15 -0.12 -0.04 1.99 -0.41 1umtA1 GLU 184 HG2 -1.27 -0.02 -0.23 -0.04 2.34 0.78 1umtA1 GLU 184 HG3 -0.70 -0.17 -0.12 -0.04 2.34 1.32 1umtA1 GLN 185 H -0.61 0.05 -0.23 -0.55 8.47 7.13 1umtA1 GLN 185 HA -0.05 0.15 0.60 -0.75 4.36 4.31 1umtA1 GLN 185 HB2 -0.07 0.13 -0.06 -0.04 2.15 2.11 1umtA1 GLN 185 HB3 -0.13 -0.08 0.12 -0.04 2.02 1.88 1umtA1 GLN 185 HG2 -0.03 0.04 0.04 -0.04 2.40 2.40 1umtA1 GLN 185 HG3 -0.01 0.06 0.07 -0.04 2.39 2.47 1umtA1 GLN 185 HE21 -0.01 0.05 0.02 -0.04 6.97 6.99 1umtA1 GLN 185 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1umtA1 TRP 186 H -0.17 0.13 -0.12 -0.55 7.97 7.25 1umtA1 TRP 186 HA 0.01 0.01 0.34 -0.75 4.62 4.24 1umtA1 TRP 186 HB2 0.02 -0.14 0.13 -0.04 3.23 3.20 1umtA1 TRP 186 HB3 0.01 -0.04 0.10 -0.04 3.23 3.26 1umtA1 TRP 186 HD1 0.09 0.10 -0.15 -0.04 7.22 7.22 1umtA1 TRP 186 HE1 0.17 0.32 -0.29 -0.04 10.20 10.36 1umtA1 TRP 186 HE3 -0.03 0.01 -0.20 -0.04 7.59 7.33 1umtA1 TRP 186 HZ2 0.11 -0.04 -0.18 -0.04 7.44 7.29 1umtA1 TRP 186 HZ3 -0.04 -0.03 -0.63 -0.04 7.13 6.39 1umtA1 TRP 186 HH2 0.04 0.08 -0.26 -0.04 7.19 7.01 1umtA1 THR 187 H 0.17 0.43 0.51 -0.55 8.28 8.83 1umtA1 THR 187 HA 0.07 0.09 0.57 -0.75 4.39 4.37 1umtA1 THR 187 HB -0.01 0.36 -0.11 -0.04 4.32 4.52 1umtA1 THR 187 HG23 -0.06 0.02 0.08 -0.04 1.22 1.21 1umtA1 LYS 188 H 0.08 0.17 -0.02 -0.55 8.42 8.09 1umtA1 LYS 188 HA 0.30 0.24 0.26 -0.75 4.32 4.36 1umtA1 LYS 188 HB2 0.17 0.13 0.21 -0.04 1.87 2.34 1umtA1 LYS 188 HB3 0.11 0.00 0.09 -0.04 1.79 1.94 1umtA1 LYS 188 HG2 0.14 -0.11 -0.05 -0.04 1.46 1.40 1umtA1 LYS 188 HG3 0.30 0.09 -0.05 -0.04 1.46 1.77 1umtA1 LYS 188 HD2 0.07 0.01 0.02 -0.04 1.69 1.75 1umtA1 LYS 188 HD3 0.09 0.04 -0.00 -0.04 1.68 1.76 1umtA1 LYS 188 HE2 0.19 -0.02 0.02 -0.04 2.99 3.13 1umtA1 LYS 188 HE3 0.10 -0.02 0.00 -0.04 2.99 3.03 1umtA1 ASP 189 H 0.14 0.57 -0.15 -0.55 8.40 8.42 1umtA1 ASP 189 HA 0.05 0.25 0.76 -0.75 4.63 4.94 1umtA1 ASP 189 HB2 0.04 -0.08 -0.01 -0.04 2.71 2.62 1umtA1 ASP 189 HB3 0.02 0.09 0.16 -0.04 2.70 2.93 1umtA1 THR 190 H 0.12 0.22 -0.93 -0.55 8.28 7.13 1umtA1 THR 190 HA 0.10 0.05 0.24 -0.75 4.39 4.03 1umtA1 THR 190 HB -0.00 0.17 0.33 -0.04 4.32 4.77 1umtA1 THR 190 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.17 1umtA1 THR 191 H 0.12 -0.01 -1.14 -0.55 8.28 6.71 1umtA1 THR 191 HA 0.16 0.39 0.66 -0.75 4.39 4.85 1umtA1 THR 191 HB 0.05 -0.04 0.07 -0.04 4.32 4.35 1umtA1 THR 191 HG23 0.05 0.09 -0.01 -0.04 1.22 1.30 1umtA1 GLY 192 H 0.10 0.27 0.13 -0.55 8.43 8.38 1umtA1 GLY 192 HA2 -0.00 0.09 0.37 -0.51 4.01 3.95 1umtA1 GLY 192 HA3 0.01 0.07 0.62 -0.51 4.01 4.19 1umtA1 THR 193 H -0.13 0.26 0.13 -0.55 8.28 7.99 1umtA1 THR 193 HA 0.11 0.24 0.66 -0.75 4.39 4.64 1umtA1 THR 193 HB -0.09 0.02 -0.06 -0.04 4.32 4.15 1umtA1 THR 193 HG23 -0.21 0.08 -0.33 -0.04 1.22 0.72 1umtA1 ASN 194 H -0.41 0.22 0.10 -0.55 8.53 7.88 1umtA1 ASN 194 HA 0.24 0.13 0.97 -0.75 4.76 5.34 1umtA1 ASN 194 HB2 -0.75 0.23 0.11 -0.04 2.88 2.43 1umtA1 ASN 194 HB3 -0.83 -0.19 0.21 -0.04 2.79 1.94 1umtA1 ASN 194 HD21 0.22 0.02 0.07 -0.04 7.03 7.30 1umtA1 ASN 194 HD22 0.14 0.05 0.04 -0.04 7.74 7.94 1umtA1 LEU 195 H 0.22 0.27 0.15 -0.55 8.37 8.46 1umtA1 LEU 195 HA -0.72 0.04 0.29 -0.75 4.35 3.20 1umtA1 LEU 195 HB2 -0.52 0.00 0.16 -0.04 1.64 1.24 1umtA1 LEU 195 HB3 -0.32 0.07 0.16 -0.04 1.64 1.51 1umtA1 LEU 195 HG -0.56 0.01 0.09 -0.04 1.64 1.14 1umtA1 LEU 195 HD13 -0.87 0.04 0.02 -0.04 0.93 0.08 1umtA1 LEU 195 HD23 -1.55 -0.00 -0.05 -0.04 0.89 -0.76 1umtA1 PHE 196 H -0.04 0.06 -0.37 -0.55 8.34 7.44 1umtA1 PHE 196 HA -0.09 0.09 0.20 -0.75 4.62 4.06 1umtA1 PHE 196 HB2 -0.05 0.06 0.12 -0.04 3.15 3.24 1umtA1 PHE 196 HB3 -0.01 -0.08 0.07 -0.04 3.06 2.99 1umtA1 PHE 196 HD2 0.07 0.03 0.07 -0.04 7.28 7.41 1umtA1 PHE 196 HE2 -0.11 -0.03 -0.01 -0.04 7.38 7.19 1umtA1 PHE 196 HZ -0.57 -0.01 -0.00 -0.04 7.32 6.69 1umtA1 LEU 197 H 0.10 0.26 0.00 -0.55 8.37 8.19 1umtA1 LEU 197 HA -0.11 0.11 0.53 -0.75 4.35 4.13 1umtA1 LEU 197 HB2 0.80 0.00 0.15 -0.04 1.64 2.55 1umtA1 LEU 197 HB3 0.49 0.02 0.02 -0.04 1.64 2.12 1umtA1 LEU 197 HG 0.67 0.00 0.05 -0.04 1.64 2.32 1umtA1 LEU 197 HD13 0.33 0.04 -0.09 -0.04 0.93 1.17 1umtA1 LEU 197 HD23 0.29 0.01 -0.04 -0.04 0.89 1.10 1umtA1 VAL 198 H 0.15 0.26 -0.07 -0.55 8.24 8.04 1umtA1 VAL 198 HA 0.16 0.14 0.58 -0.75 4.13 4.26 1umtA1 VAL 198 HB 0.01 0.04 -0.01 -0.04 2.12 2.11 1umtA1 VAL 198 HG13 0.05 -0.07 0.13 -0.04 0.97 1.04 1umtA1 VAL 198 HG23 0.21 0.07 -0.01 -0.04 0.95 1.17 1umtA1 ALA 199 H 0.04 0.17 -0.57 -0.55 8.40 7.50 1umtA1 ALA 199 HA 0.12 0.04 0.41 -0.75 4.34 4.15 1umtA1 ALA 199 HB3 -0.37 0.08 0.07 -0.04 1.41 1.15 1umtA1 ALA 200 H -0.13 0.41 -0.05 -0.55 8.40 8.09 1umtA1 ALA 200 HA 0.63 -0.05 0.43 -0.75 4.34 4.60 1umtA1 ALA 200 HB3 0.32 0.04 0.16 -0.04 1.41 1.89 1umtA1 HIS 201 H 0.29 0.68 0.02 -0.55 8.41 8.85 1umtA1 HIS 201 HA 0.14 -0.02 0.36 -0.75 4.63 4.35 1umtA1 HIS 201 HB2 0.06 0.06 0.11 -0.04 3.26 3.46 1umtA1 HIS 201 HB3 0.02 0.01 0.16 -0.04 3.20 3.35 1umtA1 HIS 201 HD2 -0.08 0.06 0.02 -0.04 6.97 6.92 1umtA1 HIS 201 HE1 0.09 0.03 -0.02 -0.04 7.75 7.80 1umtA1 GLU 202 H 0.15 0.45 -0.63 -0.55 8.60 8.02 1umtA1 GLU 202 HA -0.05 0.03 0.47 -0.75 4.29 3.98 1umtA1 GLU 202 HB2 0.11 -0.13 -0.05 -0.04 2.09 1.98 1umtA1 GLU 202 HB3 0.23 0.14 0.20 -0.04 1.99 2.52 1umtA1 GLU 202 HG2 0.13 -0.11 -0.15 -0.04 2.34 2.17 1umtA1 GLU 202 HG3 -0.02 0.01 -0.34 -0.04 2.34 1.95 1umtA1 ILE 203 H -0.02 0.72 0.18 -0.55 8.25 8.58 1umtA1 ILE 203 HA -0.27 0.07 0.27 -0.75 4.18 3.50 1umtA1 ILE 203 HB -1.07 -0.01 -0.05 -0.04 1.89 0.73 1umtA1 ILE 203 HG12 0.14 0.03 -0.39 -0.04 1.49 1.22 1umtA1 ILE 203 HG13 0.03 -0.08 -0.20 -0.04 1.21 0.93 1umtA1 ILE 203 HG23 -0.77 -0.00 -0.08 -0.04 0.93 0.03 1umtA1 ILE 203 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.48 1umtA1 GLY 204 H -0.18 0.65 -0.21 -0.55 8.43 8.14 1umtA1 GLY 204 HA2 -0.90 -0.04 0.34 -0.51 4.01 2.90 1umtA1 GLY 204 HA3 0.08 0.05 0.12 -0.51 4.01 3.75 1umtA1 HIS 205 H 0.05 0.21 -0.51 -0.55 8.41 7.62 1umtA1 HIS 205 HA 0.14 -0.13 0.25 -0.75 4.63 4.13 1umtA1 HIS 205 HB2 -0.14 0.03 0.25 -0.04 3.26 3.35 1umtA1 HIS 205 HB3 0.01 -0.03 -0.21 -0.04 3.20 2.92 1umtA1 HIS 205 HD2 -0.28 -0.14 -0.00 -0.04 6.97 6.51 1umtA1 HIS 205 HE1 0.29 -0.01 -0.05 -0.04 7.75 7.94 1umtA1 SER 206 H -0.02 0.66 -0.25 -0.55 8.46 8.30 1umtA1 SER 206 HA -0.03 -0.08 0.19 -0.75 4.49 3.82 1umtA1 SER 206 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1umtA1 SER 206 HB3 -0.05 0.08 0.09 -0.04 3.93 4.00 1umtA1 LEU 207 H -0.09 0.31 -0.10 -0.55 8.37 7.94 1umtA1 LEU 207 HA 0.02 0.05 0.35 -0.75 4.35 4.01 1umtA1 LEU 207 HB2 -0.06 -0.16 0.16 -0.04 1.64 1.53 1umtA1 LEU 207 HB3 0.06 -0.03 0.08 -0.04 1.64 1.70 1umtA1 LEU 207 HG -0.10 0.19 0.16 -0.04 1.64 1.86 1umtA1 LEU 207 HD13 -0.42 -0.07 -0.03 -0.04 0.93 0.36 1umtA1 LEU 207 HD23 0.23 -0.01 0.01 -0.04 0.89 1.07 1umtA1 GLY 208 H -0.09 0.20 0.02 -0.55 8.43 8.01 1umtA1 GLY 208 HA2 -0.34 0.14 0.25 -0.51 4.01 3.55 1umtA1 GLY 208 HA3 -0.37 0.09 0.72 -0.51 4.01 3.93 1umtA1 LEU 209 H -0.00 0.05 0.04 -0.55 8.37 7.92 1umtA1 LEU 209 HA 0.17 0.34 0.33 -0.75 4.35 4.43 1umtA1 LEU 209 HB2 0.29 -0.09 -0.58 -0.04 1.64 1.22 1umtA1 LEU 209 HB3 0.25 -0.01 -0.07 -0.04 1.64 1.77 1umtA1 LEU 209 HG 0.32 -0.04 -0.42 -0.04 1.64 1.46 1umtA1 LEU 209 HD13 0.36 -0.07 -0.07 -0.04 0.93 1.12 1umtA1 LEU 209 HD23 0.40 0.03 -0.13 -0.04 0.89 1.16 1umtA1 PHE 210 H 0.12 -0.05 -1.07 -0.55 8.34 6.78 1umtA1 PHE 210 HA -0.04 -0.13 0.17 -0.75 4.62 3.86 1umtA1 PHE 210 HB2 -0.22 0.11 0.01 -0.04 3.15 3.01 1umtA1 PHE 210 HB3 -0.12 0.16 0.00 -0.04 3.06 3.06 1umtA1 PHE 210 HD2 -0.37 0.04 -0.02 -0.04 7.28 6.89 1umtA1 PHE 210 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 1umtA1 PHE 210 HZ 0.23 -0.02 -0.02 -0.04 7.32 7.47 1umtA1 HIS 211 H -0.12 -0.03 0.06 -0.55 8.41 7.78 1umtA1 HIS 211 HA 0.09 -0.05 0.44 -0.75 4.63 4.36 1umtA1 HIS 211 HB2 0.02 0.20 -0.08 -0.04 3.26 3.36 1umtA1 HIS 211 HB3 0.01 0.01 0.01 -0.04 3.20 3.19 1umtA1 HIS 211 HD2 0.04 0.04 0.06 -0.04 6.97 7.07 1umtA1 HIS 211 HE1 -0.62 -0.00 -0.04 -0.04 7.75 7.04 1umtA1 SER 212 H 0.18 0.35 0.25 -0.55 8.46 8.69 1umtA1 SER 212 HA 0.10 0.17 0.33 -0.75 4.49 4.33 1umtA1 SER 212 HB2 0.15 0.27 -0.10 -0.04 3.95 4.22 1umtA1 SER 212 HB3 0.11 -0.22 -0.04 -0.04 3.93 3.73 1umtA1 ALA 213 H 0.06 0.14 -0.02 -0.55 8.40 8.03 1umtA1 ALA 213 HA 0.05 0.18 0.54 -0.75 4.34 4.36 1umtA1 ALA 213 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1umtA1 ASN 214 H 0.09 0.24 -0.02 -0.55 8.53 8.29 1umtA1 ASN 214 HA 0.05 0.22 0.65 -0.75 4.76 4.93 1umtA1 ASN 214 HB2 0.04 -0.21 -0.02 -0.04 2.88 2.66 1umtA1 ASN 214 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1umtA1 ASN 214 HD21 0.05 -0.24 -0.25 -0.04 7.03 6.54 1umtA1 ASN 214 HD22 0.03 0.17 -0.11 -0.04 7.74 7.78 1umtA1 THR 215 H 0.03 0.17 0.13 -0.55 8.28 8.07 1umtA1 THR 215 HA 0.11 0.13 0.39 -0.75 4.39 4.26 1umtA1 THR 215 HB -0.04 -0.08 0.22 -0.04 4.32 4.38 1umtA1 THR 215 HG23 -0.13 0.03 -0.03 -0.04 1.22 1.05 1umtA1 GLU 216 H -0.09 0.09 0.07 -0.55 8.60 8.13 1umtA1 GLU 216 HA -0.21 0.02 0.29 -0.75 4.29 3.63 1umtA1 GLU 216 HB2 -0.12 0.24 0.07 -0.04 2.09 2.24 1umtA1 GLU 216 HB3 -0.09 -0.06 0.10 -0.04 1.99 1.91 1umtA1 GLU 216 HG2 -0.05 -0.32 -0.09 -0.04 2.34 1.83 1umtA1 GLU 216 HG3 -0.08 0.15 -0.50 -0.04 2.34 1.86 1umtA1 ALA 217 H -0.04 -0.06 -0.72 -0.55 8.40 7.04 1umtA1 ALA 217 HA -0.10 0.03 0.06 -0.75 4.34 3.57 1umtA1 ALA 217 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40 1umtA1 LEU 218 H -0.06 -0.12 0.24 -0.55 8.37 7.88 1umtA1 LEU 218 HA -0.08 0.24 0.68 -0.75 4.35 4.44 1umtA1 LEU 218 HB2 0.05 -0.12 0.07 -0.04 1.64 1.60 1umtA1 LEU 218 HB3 0.18 0.05 -0.04 -0.04 1.64 1.79 1umtA1 LEU 218 HG -0.12 0.02 0.03 -0.04 1.64 1.53 1umtA1 LEU 218 HD13 -0.92 -0.00 -0.07 -0.04 0.93 -0.10 1umtA1 LEU 218 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.57 1umtA1 MET 219 H 0.08 -0.26 -0.09 -0.55 8.47 7.65 1umtA1 MET 219 HA 0.15 0.18 0.52 -0.75 4.52 4.62 1umtA1 MET 219 HB2 0.11 -0.22 -0.03 -0.04 2.15 1.98 1umtA1 MET 219 HB3 0.13 0.07 -0.07 -0.04 2.03 2.12 1umtA1 MET 219 HG2 0.19 0.23 -0.40 -0.04 2.63 2.60 1umtA1 MET 219 HG3 0.15 -0.05 -0.03 -0.04 2.56 2.59 1umtA1 MET 219 HE3 0.25 0.04 -0.32 -0.04 2.10 2.03 1umtA1 TYR 220 H 0.16 -0.09 -0.72 -0.55 8.29 7.09 1umtA1 TYR 220 HA 0.01 0.04 0.39 -0.75 4.56 4.23 1umtA1 TYR 220 HB2 -0.04 0.15 0.17 -0.04 3.06 3.30 1umtA1 TYR 220 HB3 -0.04 0.01 0.02 -0.04 2.98 2.93 1umtA1 TYR 220 HD2 -0.02 -0.00 0.02 -0.04 7.15 7.10 1umtA1 TYR 220 HE2 -0.01 -0.03 0.00 -0.04 6.85 6.76 1umtA1 PRO 221 HA -0.16 0.10 0.22 -0.51 4.44 4.09 1umtA1 PRO 221 HB2 -0.46 -0.03 -0.04 -0.04 2.28 1.72 1umtA1 PRO 221 HB3 -0.21 0.00 0.10 -0.04 2.02 1.87 1umtA1 PRO 221 HG2 -0.35 0.01 0.06 -0.04 2.03 1.71 1umtA1 PRO 221 HG3 -0.22 0.07 0.10 -0.04 2.03 1.94 1umtA1 PRO 221 HD2 -1.89 0.08 0.17 -0.04 3.68 2.01 1umtA1 PRO 221 HD3 -0.38 0.09 0.21 -0.04 3.65 3.52 1umtA1 LEU 222 H -0.02 0.24 -0.18 -0.55 8.37 7.86 1umtA1 LEU 222 HA 0.01 0.17 0.62 -0.75 4.35 4.39 1umtA1 LEU 222 HB2 -0.08 0.17 -0.57 -0.04 1.64 1.12 1umtA1 LEU 222 HB3 0.01 -0.01 -0.20 -0.04 1.64 1.40 1umtA1 LEU 222 HG -0.01 0.09 -0.01 -0.04 1.64 1.66 1umtA1 LEU 222 HD13 0.03 0.03 -0.10 -0.04 0.93 0.85 1umtA1 LEU 222 HD23 0.07 0.07 0.07 -0.04 0.89 1.06 1umtA1 TYR 223 H 0.08 0.22 0.09 -0.55 8.29 8.13 1umtA1 TYR 223 HA 0.21 0.04 0.42 -0.75 4.56 4.47 1umtA1 TYR 223 HB2 0.15 -0.02 0.14 -0.04 3.06 3.29 1umtA1 TYR 223 HB3 0.12 0.11 0.18 -0.04 2.98 3.35 1umtA1 TYR 223 HD2 0.19 -0.02 -0.18 -0.04 7.15 7.09 1umtA1 TYR 223 HE2 0.26 -0.01 -0.09 -0.04 6.85 6.97 1umtA1 HIS 224 H -0.01 0.45 -0.63 -0.55 8.41 7.67 1umtA1 HIS 224 HA -0.19 0.28 0.64 -0.75 4.63 4.61 1umtA1 HIS 224 HB2 -0.06 0.03 -0.12 -0.04 3.26 3.08 1umtA1 HIS 224 HB3 0.05 -0.03 0.00 -0.04 3.20 3.18 1umtA1 HIS 224 HD2 0.08 -0.01 0.02 -0.04 6.97 7.01 1umtA1 HIS 224 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.67 1umtA1 SER 225 H -0.17 0.18 -0.18 -0.55 8.46 7.75 1umtA1 SER 225 HA -0.02 0.17 0.44 -0.75 4.49 4.31 1umtA1 SER 225 HB2 0.37 0.04 0.09 -0.04 3.95 4.41 1umtA1 SER 225 HB3 0.19 -0.02 0.12 -0.04 3.93 4.17 1umtA1 LEU 226 H -0.34 0.54 0.45 -0.55 8.37 8.47 1umtA1 LEU 226 HA -0.29 0.04 0.30 -0.75 4.35 3.65 1umtA1 LEU 226 HB2 -0.29 0.03 -0.06 -0.04 1.64 1.28 1umtA1 LEU 226 HB3 -0.37 0.01 0.08 -0.04 1.64 1.33 1umtA1 LEU 226 HG -0.70 0.13 0.25 -0.04 1.64 1.29 1umtA1 LEU 226 HD13 -0.40 0.00 0.01 -0.04 0.93 0.50 1umtA1 LEU 226 HD23 -1.15 -0.01 -0.05 -0.04 0.89 -0.36 1umtA1 THR 227 H -0.18 0.11 -0.16 -0.55 8.28 7.50 1umtA1 THR 227 HA -0.06 0.06 0.37 -0.75 4.39 4.00 1umtA1 THR 227 HB -0.17 -0.04 0.09 -0.04 4.32 4.15 1umtA1 THR 227 HG23 -0.40 0.01 -0.08 -0.04 1.22 0.71 1umtA1 ASP 228 H 0.15 0.16 -0.38 -0.55 8.40 7.78 1umtA1 ASP 228 HA -0.00 -0.08 0.32 -0.75 4.63 4.12 1umtA1 ASP 228 HB2 -0.04 0.15 -0.08 -0.04 2.71 2.70 1umtA1 ASP 228 HB3 -0.11 -0.07 -0.09 -0.04 2.70 2.38 1umtA1 LEU 229 H -0.67 0.11 0.03 -0.55 8.37 7.30 1umtA1 LEU 229 HA -0.59 -0.03 0.40 -0.75 4.35 3.37 1umtA1 LEU 229 HB2 -1.42 -0.05 0.04 -0.04 1.64 0.17 1umtA1 LEU 229 HB3 -0.86 0.02 0.14 -0.04 1.64 0.90 1umtA1 LEU 229 HG -0.06 -0.08 -0.71 -0.04 1.64 0.74 1umtA1 LEU 229 HD13 -0.18 -0.08 -0.17 -0.04 0.93 0.47 1umtA1 LEU 229 HD23 -0.50 0.02 0.03 -0.04 0.89 0.40 1umtA1 THR 230 H -0.11 0.10 0.30 -0.55 8.28 8.03 1umtA1 THR 230 HA -0.09 0.10 0.46 -0.75 4.39 4.11 1umtA1 THR 230 HB -0.10 0.04 -0.14 -0.04 4.32 4.08 1umtA1 THR 230 HG23 -0.05 0.06 -0.14 -0.04 1.22 1.05 1umtA1 ARG 231 H -0.02 0.12 0.06 -0.55 8.46 8.07 1umtA1 ARG 231 HA 0.01 0.06 0.43 -0.75 4.34 4.09 1umtA1 ARG 231 HB2 -0.00 0.14 0.05 -0.04 1.90 2.05 1umtA1 ARG 231 HB3 -0.00 0.05 0.14 -0.04 1.80 1.95 1umtA1 ARG 231 HG2 0.01 -0.07 0.09 -0.04 1.67 1.66 1umtA1 ARG 231 HG3 0.01 0.03 0.10 -0.04 1.67 1.77 1umtA1 ARG 231 HD2 0.00 0.03 0.04 -0.04 3.22 3.25 1umtA1 ARG 231 HD3 -0.00 0.00 0.05 -0.04 3.22 3.23 1umtA1 PHE 232 H 0.09 0.10 0.04 -0.55 8.34 8.02 1umtA1 PHE 232 HA -0.10 0.32 0.09 -0.75 4.62 4.18 1umtA1 PHE 232 HB2 -0.12 -0.11 0.04 -0.04 3.15 2.92 1umtA1 PHE 232 HB3 -0.20 -0.03 -0.13 -0.04 3.06 2.66 1umtA1 PHE 232 HD2 -0.23 0.10 -0.37 -0.04 7.28 6.74 1umtA1 PHE 232 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.28 1umtA1 PHE 232 HZ 0.31 -0.02 -0.00 -0.04 7.32 7.56 1umtA1 ARG 233 H 0.02 0.09 -0.68 -0.55 8.46 7.34 1umtA1 ARG 233 HA -0.03 -0.04 0.23 -0.75 4.34 3.75 1umtA1 ARG 233 HB2 -0.01 0.03 0.05 -0.04 1.90 1.92 1umtA1 ARG 233 HB3 -0.05 0.02 0.05 -0.04 1.80 1.78 1umtA1 ARG 233 HG2 -0.04 0.11 -0.10 -0.04 1.67 1.60 1umtA1 ARG 233 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1umtA1 ARG 233 HD2 -0.02 0.02 0.01 -0.04 3.22 3.18 1umtA1 ARG 233 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 1umtA1 LEU 234 H -0.13 -0.02 -0.13 -0.55 8.37 7.55 1umtA1 LEU 234 HA -0.34 0.26 0.34 -0.75 4.35 3.86 1umtA1 LEU 234 HB2 -0.13 0.04 0.02 -0.04 1.64 1.53 1umtA1 LEU 234 HB3 -0.22 -0.31 0.17 -0.04 1.64 1.25 1umtA1 LEU 234 HG -0.60 0.03 -0.08 -0.04 1.64 0.94 1umtA1 LEU 234 HD13 -0.21 0.00 -0.27 -0.04 0.93 0.42 1umtA1 LEU 234 HD23 -1.04 -0.00 -0.04 -0.04 0.89 -0.23 1umtA1 SER 235 H -0.05 -0.03 0.17 -0.55 8.46 8.01 1umtA1 SER 235 HA -0.00 0.07 0.30 -0.75 4.49 4.11 1umtA1 SER 235 HB2 0.07 -0.22 0.21 -0.04 3.95 3.98 1umtA1 SER 235 HB3 0.11 0.11 0.12 -0.04 3.93 4.23 1umtA1 GLN 236 H 0.05 0.12 0.16 -0.55 8.47 8.25 1umtA1 GLN 236 HA 0.02 0.24 0.65 -0.75 4.36 4.52 1umtA1 GLN 236 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 1umtA1 GLN 236 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1umtA1 GLN 236 HG2 0.01 0.07 -0.02 -0.04 2.40 2.41 1umtA1 GLN 236 HG3 0.01 0.04 0.09 -0.04 2.39 2.49 1umtA1 GLN 236 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1umtA1 GLN 236 HE22 0.00 0.05 -0.00 -0.04 7.69 7.70 1umtA1 ASP 237 H 0.10 -0.20 -0.07 -0.55 8.40 7.68 1umtA1 ASP 237 HA 0.14 0.25 0.55 -0.75 4.63 4.82 1umtA1 ASP 237 HB2 0.24 -0.15 -0.01 -0.04 2.71 2.75 1umtA1 ASP 237 HB3 0.49 0.21 -0.06 -0.04 2.70 3.31 1umtA1 ASP 238 H 0.13 -0.29 -0.40 -0.55 8.40 7.29 1umtA1 ASP 238 HA 0.21 0.04 0.34 -0.75 4.63 4.47 1umtA1 ASP 238 HB2 0.09 -0.12 -0.01 -0.04 2.71 2.63 1umtA1 ASP 238 HB3 0.06 -0.08 -0.16 -0.04 2.70 2.47 1umtA1 ILE 239 H 0.06 0.17 -0.65 -0.55 8.25 7.28 1umtA1 ILE 239 HA 0.01 0.07 0.40 -0.75 4.18 3.90 1umtA1 ILE 239 HB 0.02 0.17 0.06 -0.04 1.89 2.09 1umtA1 ILE 239 HG12 0.02 0.01 -0.02 -0.04 1.49 1.45 1umtA1 ILE 239 HG13 0.02 0.15 0.07 -0.04 1.21 1.41 1umtA1 ILE 239 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 1umtA1 ILE 239 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 1umtA1 ASN 240 H 0.06 0.26 -0.35 -0.55 8.53 7.96 1umtA1 ASN 240 HA -0.02 0.11 0.35 -0.75 4.76 4.45 1umtA1 ASN 240 HB2 0.04 0.00 0.18 -0.04 2.88 3.06 1umtA1 ASN 240 HB3 -0.05 0.06 0.13 -0.04 2.79 2.89 1umtA1 ASN 240 HD21 -0.07 0.06 -0.09 -0.04 7.03 6.89 1umtA1 ASN 240 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 1umtA1 GLY 241 H 0.07 0.31 -0.86 -0.55 8.43 7.40 1umtA1 GLY 241 HA2 0.24 0.13 0.41 -0.51 4.01 4.28 1umtA1 GLY 241 HA3 0.21 0.03 0.17 -0.51 4.01 3.90 1umtA1 ILE 242 H 0.12 0.66 0.19 -0.55 8.25 8.67 1umtA1 ILE 242 HA 0.14 -0.02 0.52 -0.75 4.18 4.07 1umtA1 ILE 242 HB 0.18 0.13 0.18 -0.04 1.89 2.34 1umtA1 ILE 242 HG12 0.55 -0.02 0.05 -0.04 1.49 2.03 1umtA1 ILE 242 HG13 0.39 0.04 0.11 -0.04 1.21 1.71 1umtA1 ILE 242 HG23 0.15 0.01 -0.16 -0.04 0.93 0.89 1umtA1 ILE 242 HD13 0.40 -0.03 -0.04 -0.04 0.88 1.16 1umtA1 GLN 243 H -0.15 0.28 -0.23 -0.55 8.47 7.82 1umtA1 GLN 243 HA -2.10 0.15 0.56 -0.75 4.36 2.21 1umtA1 GLN 243 HB2 -0.26 -0.02 0.15 -0.04 2.15 1.97 1umtA1 GLN 243 HB3 -0.25 0.06 0.06 -0.04 2.02 1.86 1umtA1 GLN 243 HG2 -0.22 0.01 0.12 -0.04 2.40 2.26 1umtA1 GLN 243 HG3 -0.15 0.00 0.05 -0.04 2.39 2.25 1umtA1 GLN 243 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1umtA1 GLN 243 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.58 1umtA1 SER 244 H -0.15 -0.10 -0.86 -0.55 8.46 6.81 1umtA1 SER 244 HA 0.09 0.19 0.73 -0.75 4.49 4.74 1umtA1 SER 244 HB2 0.17 0.00 0.11 -0.04 3.95 4.19 1umtA1 SER 244 HB3 0.21 -0.11 0.14 -0.04 3.93 4.13 1umtA1 LEU 245 H 0.07 0.22 0.16 -0.55 8.37 8.27 1umtA1 LEU 245 HA 0.13 0.06 0.40 -0.75 4.35 4.18 1umtA1 LEU 245 HB2 0.14 0.03 0.34 -0.04 1.64 2.11 1umtA1 LEU 245 HB3 0.17 0.06 0.06 -0.04 1.64 1.89 1umtA1 LEU 245 HG 0.21 -0.02 0.07 -0.04 1.64 1.85 1umtA1 LEU 245 HD13 0.14 0.02 0.03 -0.04 0.93 1.08 1umtA1 LEU 245 HD23 0.10 -0.04 -0.10 -0.04 0.89 0.81 1umtA1 TYR 246 H 0.34 0.35 -0.03 -0.55 8.29 8.39 1umtA1 TYR 246 HA 0.03 0.03 0.32 -0.75 4.56 4.19 1umtA1 TYR 246 HB2 0.05 0.04 0.20 -0.04 3.06 3.31 1umtA1 TYR 246 HB3 0.08 -0.11 0.28 -0.04 2.98 3.19 1umtA1 TYR 246 HD2 0.07 0.09 -0.40 -0.04 7.15 6.87 1umtA1 TYR 246 HE2 0.05 0.03 -0.04 -0.04 6.85 6.85 1umtA1 GLY 247 H 0.23 0.40 -1.17 -0.55 8.43 7.34 1umtA1 GLY 247 HA2 0.21 -0.04 0.26 -0.51 4.01 3.93 1umtA1 GLY 247 HA3 0.14 -0.08 0.28 -0.51 4.01 3.84 1umtA1 PRO 248 HA 0.04 0.06 0.15 -0.51 4.44 4.18 1umtA1 PRO 248 HB2 0.02 -0.01 0.00 -0.04 2.28 2.24 1umtA1 PRO 248 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 1umtA1 PRO 248 HG2 0.04 -0.11 -0.21 -0.04 2.03 1.72 1umtA1 PRO 248 HG3 0.06 0.17 -0.06 -0.04 2.03 2.16 1umtA1 PRO 248 HD2 0.06 0.03 -0.31 -0.04 3.68 3.42 1umtA1 PRO 248 HD3 0.09 0.19 -0.06 -0.04 3.65 3.83