============================================================================= 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 -13.617 -3.062 7.423 -99.200 -91.000 PHE 4 1.000 -18.212 -6.824 4.682 -99.200 -91.000 TRP 10 1.040 -11.736 -1.509 -7.502 -99.200 -91.000 TRP6 10 1.020 -11.181 0.609 -8.492 -99.200 -91.000 HIS 14 0.900 -5.140 -8.700 -14.046 -99.200 -91.000 TYR 17 0.840 2.057 -1.976 -8.943 -99.200 -91.000 TYR 22 0.840 8.863 5.810 -11.863 -99.200 -91.000 TRP 42 1.040 -1.331 -6.303 -0.702 -99.200 -91.000 TRP6 42 1.020 -3.631 -6.015 -0.397 -99.200 -91.000 PHE 50 1.000 -4.293 -7.182 -5.739 -99.200 -91.000 TYR 54 0.840 -4.992 -5.335 -16.223 -99.200 -91.000 PHE 64 1.000 6.436 7.453 -5.149 -99.200 -91.000 HIS 69 0.900 0.096 16.550 -1.919 -99.200 -91.000 PHE 72 1.000 -7.365 10.992 4.714 -99.200 -91.000 TYR 73 0.840 -2.632 9.040 8.972 -99.200 -91.000 PHE 75 1.000 4.278 18.481 8.485 -99.200 -91.000 HIS 84 0.900 0.302 13.072 1.698 -99.200 -91.000 TYR 86 0.840 -6.608 11.272 0.134 -99.200 -91.000 HIS 97 0.900 -0.930 12.261 -2.759 -99.200 -91.000 PHE 98 1.000 3.555 4.771 -0.982 -99.200 -91.000 TRP 104 1.040 10.690 7.000 -0.060 -99.200 -91.000 TRP6 104 1.020 9.383 6.236 1.741 -99.200 -91.000 PHE 114 1.000 7.551 -4.475 1.096 -99.200 -91.000 HIS 119 0.900 -1.072 2.075 6.415 -99.200 -91.000 HIS 123 0.900 -4.938 3.920 5.508 -99.200 -91.000 PHE 128 1.000 -9.770 2.898 7.286 -99.200 -91.000 HIS 129 0.900 -6.220 3.001 10.714 -99.200 -91.000 TYR 138 0.840 2.601 -4.770 16.055 -99.200 -91.000 TYR 141 0.840 10.534 -1.277 5.915 -99.200 -91.000 HIS 142 0.900 12.092 -5.125 11.998 -99.200 -91.000 PHE 150 1.000 3.694 -8.835 4.168 -99.200 -91.000 TYR 164 0.840 -11.437 -15.550 -0.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA20 PHE 83 HA 0.01 -0.12 0.17 -0.75 4.62 3.92 1umsA20 PHE 83 HB2 0.06 -0.10 0.12 -0.04 3.15 3.19 1umsA20 PHE 83 HB3 0.11 -0.05 0.07 -0.04 3.06 3.15 1umsA20 PHE 83 HD2 0.25 -0.02 -0.07 -0.04 7.28 7.40 1umsA20 PHE 83 HE2 0.25 0.03 -0.09 -0.04 7.38 7.54 1umsA20 PHE 83 HZ 0.14 -0.18 -0.03 -0.04 7.32 7.20 1umsA20 ARG 84 H 0.01 -0.04 0.12 -0.55 8.46 8.00 1umsA20 ARG 84 HA -0.24 0.06 0.50 -0.75 4.34 3.91 1umsA20 ARG 84 HB2 -0.65 0.04 0.24 -0.04 1.90 1.48 1umsA20 ARG 84 HB3 -0.34 0.00 0.38 -0.04 1.80 1.81 1umsA20 ARG 84 HG2 -0.28 0.01 0.12 -0.04 1.67 1.49 1umsA20 ARG 84 HG3 -0.40 -0.04 0.14 -0.04 1.67 1.32 1umsA20 ARG 84 HD2 -1.06 -0.05 0.06 -0.04 3.22 2.12 1umsA20 ARG 84 HD3 -0.38 0.13 0.10 -0.04 3.22 3.03 1umsA20 THR 85 H -0.28 0.12 0.25 -0.55 8.28 7.81 1umsA20 THR 85 HA -0.10 -0.04 0.29 -0.75 4.39 3.79 1umsA20 THR 85 HB 0.17 0.06 -0.07 -0.04 4.32 4.43 1umsA20 THR 85 HG23 0.06 -0.09 -0.17 -0.04 1.22 0.97 1umsA20 PHE 86 H 0.15 -0.10 0.06 -0.55 8.34 7.90 1umsA20 PHE 86 HA 0.03 -0.12 0.30 -0.75 4.62 4.07 1umsA20 PHE 86 HB2 0.04 -0.02 0.08 -0.04 3.15 3.21 1umsA20 PHE 86 HB3 0.05 -0.08 0.03 -0.04 3.06 3.02 1umsA20 PHE 86 HD2 0.12 -0.09 -0.22 -0.04 7.28 7.06 1umsA20 PHE 86 HE2 0.20 -0.03 -0.06 -0.04 7.38 7.44 1umsA20 PHE 86 HZ 0.10 -0.03 -0.02 -0.04 7.32 7.33 1umsA20 PRO 87 HA 0.18 -0.01 0.43 -0.51 4.44 4.53 1umsA20 PRO 87 HB2 0.13 0.06 0.06 -0.04 2.28 2.49 1umsA20 PRO 87 HB3 0.27 0.02 0.12 -0.04 2.02 2.39 1umsA20 PRO 87 HG2 0.07 0.03 0.05 -0.04 2.03 2.13 1umsA20 PRO 87 HG3 0.17 0.01 0.03 -0.04 2.03 2.21 1umsA20 PRO 87 HD2 -0.07 0.09 0.46 -0.04 3.68 4.12 1umsA20 PRO 87 HD3 -0.13 0.18 -0.21 -0.04 3.65 3.45 1umsA20 GLY 88 H 0.11 0.28 0.15 -0.55 8.43 8.43 1umsA20 GLY 88 HA2 0.08 0.05 0.34 -0.51 4.01 3.97 1umsA20 GLY 88 HA3 0.05 0.08 0.48 -0.51 4.01 4.11 1umsA20 ILE 89 H 0.06 -0.24 -0.98 -0.55 8.25 6.53 1umsA20 ILE 89 HA 0.01 -0.02 0.14 -0.75 4.18 3.55 1umsA20 ILE 89 HB 0.13 0.08 -0.43 -0.04 1.89 1.63 1umsA20 ILE 89 HG12 0.17 -0.08 -0.03 -0.04 1.49 1.51 1umsA20 ILE 89 HG13 0.11 -0.02 -0.05 -0.04 1.21 1.21 1umsA20 ILE 89 HG23 0.28 0.03 -0.08 -0.04 0.93 1.11 1umsA20 ILE 89 HD13 0.11 -0.02 -0.22 -0.04 0.88 0.71 1umsA20 PRO 90 HA -0.09 0.09 0.05 -0.51 4.44 3.98 1umsA20 PRO 90 HB2 -0.17 -0.02 -0.02 -0.04 2.28 2.03 1umsA20 PRO 90 HB3 -0.12 0.05 0.02 -0.04 2.02 1.93 1umsA20 PRO 90 HG2 -0.19 -0.08 0.10 -0.04 2.03 1.82 1umsA20 PRO 90 HG3 -0.16 0.09 0.03 -0.04 2.03 1.96 1umsA20 PRO 90 HD2 -0.11 -0.00 0.06 -0.04 3.68 3.59 1umsA20 PRO 90 HD3 -0.13 0.25 -0.06 -0.04 3.65 3.67 1umsA20 LYS 91 H -0.29 -0.02 0.02 -0.55 8.42 7.58 1umsA20 LYS 91 HA -0.45 0.01 0.54 -0.75 4.32 3.68 1umsA20 LYS 91 HB2 -0.72 -0.05 0.11 -0.04 1.87 1.17 1umsA20 LYS 91 HB3 -1.55 -0.01 -0.06 -0.04 1.79 0.13 1umsA20 LYS 91 HG2 -2.75 0.02 0.03 -0.04 1.46 -1.28 1umsA20 LYS 91 HG3 -1.55 -0.17 0.15 -0.04 1.46 -0.15 1umsA20 LYS 91 HD2 -0.58 -0.01 0.05 -0.04 1.69 1.12 1umsA20 LYS 91 HD3 -0.50 0.01 0.05 -0.04 1.68 1.21 1umsA20 LYS 91 HE2 -0.45 0.02 -0.06 -0.04 2.99 2.47 1umsA20 LYS 91 HE3 -0.30 0.02 0.01 -0.04 2.99 2.67 1umsA20 TRP 92 H -0.23 -0.02 0.12 -0.55 7.97 7.30 1umsA20 TRP 92 HA 0.01 -0.04 0.32 -0.75 4.62 4.16 1umsA20 TRP 92 HB2 0.02 0.17 0.09 -0.04 3.23 3.47 1umsA20 TRP 92 HB3 0.02 -0.12 0.15 -0.04 3.23 3.25 1umsA20 TRP 92 HD1 0.02 0.08 -0.19 -0.04 7.22 7.09 1umsA20 TRP 92 HE1 0.01 -0.06 -0.06 -0.04 10.20 10.06 1umsA20 TRP 92 HE3 0.01 -0.01 0.04 -0.04 7.59 7.58 1umsA20 TRP 92 HZ2 -0.02 -0.02 -0.05 -0.04 7.44 7.30 1umsA20 TRP 92 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.07 1umsA20 TRP 92 HH2 -0.02 0.33 0.16 -0.04 7.19 7.61 1umsA20 ARG 93 H 0.24 -0.06 0.15 -0.55 8.46 8.24 1umsA20 ARG 93 HA 0.11 0.29 0.35 -0.75 4.34 4.34 1umsA20 ARG 93 HB2 0.06 -0.06 0.18 -0.04 1.90 2.03 1umsA20 ARG 93 HB3 0.07 0.27 0.11 -0.04 1.80 2.21 1umsA20 ARG 93 HG2 0.06 -0.02 -0.07 -0.04 1.67 1.60 1umsA20 ARG 93 HG3 0.11 -0.06 -0.41 -0.04 1.67 1.26 1umsA20 ARG 93 HD2 0.06 0.02 -0.15 -0.04 3.22 3.11 1umsA20 ARG 93 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.14 1umsA20 LYS 94 H 0.13 0.08 0.20 -0.55 8.42 8.28 1umsA20 LYS 94 HA 0.05 0.20 0.68 -0.75 4.32 4.51 1umsA20 LYS 94 HB2 0.08 -0.04 0.04 -0.04 1.87 1.91 1umsA20 LYS 94 HB3 0.07 -0.05 0.07 -0.04 1.79 1.84 1umsA20 LYS 94 HG2 0.04 0.02 0.11 -0.04 1.46 1.58 1umsA20 LYS 94 HG3 0.05 0.06 -0.14 -0.04 1.46 1.39 1umsA20 LYS 94 HD2 0.08 0.04 0.01 -0.04 1.69 1.79 1umsA20 LYS 94 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 1umsA20 LYS 94 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 1umsA20 LYS 94 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1umsA20 THR 95 H 0.04 0.20 0.04 -0.55 8.28 8.01 1umsA20 THR 95 HA -0.03 0.20 0.89 -0.75 4.39 4.70 1umsA20 THR 95 HB 0.00 0.04 0.15 -0.04 4.32 4.47 1umsA20 THR 95 HG23 -0.00 0.07 -0.26 -0.04 1.22 0.99 1umsA20 HIS 96 H -0.00 0.08 -0.58 -0.55 8.41 7.36 1umsA20 HIS 96 HA -0.24 0.01 0.49 -0.75 4.63 4.14 1umsA20 HIS 96 HB2 -0.09 0.25 0.16 -0.04 3.26 3.55 1umsA20 HIS 96 HB3 -0.02 -0.10 0.05 -0.04 3.20 3.09 1umsA20 HIS 96 HD2 -0.09 0.02 0.03 -0.04 6.97 6.89 1umsA20 HIS 96 HE1 -1.24 0.03 -0.18 -0.04 7.75 6.32 1umsA20 LEU 97 H -0.42 0.09 0.08 -0.55 8.37 7.57 1umsA20 LEU 97 HA -0.03 0.28 0.88 -0.75 4.35 4.73 1umsA20 LEU 97 HB2 -0.25 0.02 0.06 -0.04 1.64 1.43 1umsA20 LEU 97 HB3 -0.22 -0.07 0.19 -0.04 1.64 1.50 1umsA20 LEU 97 HG -0.19 -0.04 -0.30 -0.04 1.64 1.07 1umsA20 LEU 97 HD13 -0.72 0.02 -0.02 -0.04 0.93 0.17 1umsA20 LEU 97 HD23 -0.53 0.02 0.04 -0.04 0.89 0.37 1umsA20 THR 98 H -0.12 0.13 0.23 -0.55 8.28 7.97 1umsA20 THR 98 HA 0.03 0.10 0.88 -0.75 4.39 4.65 1umsA20 THR 98 HB -0.03 0.16 -0.45 -0.04 4.32 3.96 1umsA20 THR 98 HG23 0.06 -0.04 -0.05 -0.04 1.22 1.14 1umsA20 TYR 99 H -0.18 0.49 0.11 -0.55 8.29 8.16 1umsA20 TYR 99 HA -0.15 0.23 0.63 -0.75 4.56 4.52 1umsA20 TYR 99 HB2 -0.18 0.11 0.16 -0.04 3.06 3.11 1umsA20 TYR 99 HB3 -0.20 0.00 -0.13 -0.04 2.98 2.61 1umsA20 TYR 99 HD2 -0.14 0.02 -0.32 -0.04 7.15 6.67 1umsA20 TYR 99 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.65 1umsA20 ARG 100 H -0.04 0.42 0.28 -0.55 8.46 8.56 1umsA20 ARG 100 HA -0.32 -0.03 0.57 -0.75 4.34 3.81 1umsA20 ARG 100 HB2 -0.24 0.09 0.14 -0.04 1.90 1.85 1umsA20 ARG 100 HB3 -0.16 -0.01 -0.11 -0.04 1.80 1.49 1umsA20 ARG 100 HG2 -0.21 -0.03 -0.62 -0.04 1.67 0.78 1umsA20 ARG 100 HG3 -0.21 -0.02 0.06 -0.04 1.67 1.46 1umsA20 ARG 100 HD2 -0.12 -0.03 -0.04 -0.04 3.22 2.98 1umsA20 ARG 100 HD3 -0.13 0.02 -0.08 -0.04 3.22 3.00 1umsA20 ILE 101 H -0.25 0.19 0.17 -0.55 8.25 7.81 1umsA20 ILE 101 HA -0.52 0.18 0.93 -0.75 4.18 4.02 1umsA20 ILE 101 HB -0.87 0.15 0.02 -0.04 1.89 1.15 1umsA20 ILE 101 HG12 -0.21 0.06 0.21 -0.04 1.49 1.50 1umsA20 ILE 101 HG13 -0.02 -0.01 0.09 -0.04 1.21 1.24 1umsA20 ILE 101 HG23 -0.25 -0.03 -0.05 -0.04 0.93 0.56 1umsA20 ILE 101 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.89 1umsA20 VAL 102 H -0.49 1.04 0.44 -0.55 8.24 8.68 1umsA20 VAL 102 HA -0.22 0.08 0.54 -0.75 4.13 3.78 1umsA20 VAL 102 HB -0.28 -0.08 -0.09 -0.04 2.12 1.63 1umsA20 VAL 102 HG13 -0.12 -0.00 -0.09 -0.04 0.97 0.71 1umsA20 VAL 102 HG23 -0.22 0.04 -0.13 -0.04 0.95 0.60 1umsA20 ASN 103 H -0.45 0.01 0.10 -0.55 8.53 7.65 1umsA20 ASN 103 HA -0.04 0.26 0.81 -0.75 4.76 5.03 1umsA20 ASN 103 HB2 -0.06 -0.04 0.18 -0.04 2.88 2.91 1umsA20 ASN 103 HB3 0.08 -0.09 0.15 -0.04 2.79 2.90 1umsA20 ASN 103 HD21 0.14 -0.17 0.20 -0.04 7.03 7.16 1umsA20 ASN 103 HD22 0.15 0.06 0.09 -0.04 7.74 8.00 1umsA20 TYR 104 H 0.33 0.05 -0.03 -0.55 8.29 8.08 1umsA20 TYR 104 HA 0.35 -0.04 0.31 -0.75 4.56 4.43 1umsA20 TYR 104 HB2 0.09 0.01 0.00 -0.04 3.06 3.12 1umsA20 TYR 104 HB3 0.09 0.01 0.01 -0.04 2.98 3.05 1umsA20 TYR 104 HD2 0.08 -0.06 0.01 -0.04 7.15 7.14 1umsA20 TYR 104 HE2 0.01 -0.02 0.04 -0.04 6.85 6.84 1umsA20 THR 105 H 0.06 0.06 0.13 -0.55 8.28 7.98 1umsA20 THR 105 HA 0.15 0.20 0.49 -0.75 4.39 4.48 1umsA20 THR 105 HB -0.01 -0.11 0.13 -0.04 4.32 4.29 1umsA20 THR 105 HG23 0.10 -0.03 -0.06 -0.04 1.22 1.19 1umsA20 PRO 106 HA 0.06 0.08 0.31 -0.51 4.44 4.38 1umsA20 PRO 106 HB2 0.04 0.03 0.16 -0.04 2.28 2.47 1umsA20 PRO 106 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 1umsA20 PRO 106 HG2 0.05 0.06 0.04 -0.04 2.03 2.15 1umsA20 PRO 106 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 1umsA20 PRO 106 HD2 0.09 0.13 0.11 -0.04 3.68 3.96 1umsA20 PRO 106 HD3 0.10 0.16 0.25 -0.04 3.65 4.12 1umsA20 ASP 107 H 0.09 0.16 -0.76 -0.55 8.40 7.34 1umsA20 ASP 107 HA 0.05 0.20 0.66 -0.75 4.63 4.79 1umsA20 ASP 107 HB2 0.25 -0.18 0.09 -0.04 2.71 2.82 1umsA20 ASP 107 HB3 0.07 0.06 -0.01 -0.04 2.70 2.78 1umsA20 LEU 108 H 0.14 -0.01 0.04 -0.55 8.37 7.99 1umsA20 LEU 108 HA 0.06 0.25 0.72 -0.75 4.35 4.63 1umsA20 LEU 108 HB2 0.14 -0.18 -0.01 -0.04 1.64 1.55 1umsA20 LEU 108 HB3 0.07 0.01 -0.21 -0.04 1.64 1.47 1umsA20 LEU 108 HG 0.16 0.03 -0.45 -0.04 1.64 1.34 1umsA20 LEU 108 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.93 1umsA20 LEU 108 HD23 0.05 0.05 -0.04 -0.04 0.89 0.91 1umsA20 PRO 109 HA 0.01 0.10 0.43 -0.51 4.44 4.47 1umsA20 PRO 109 HB2 0.02 -0.23 0.01 -0.04 2.28 2.04 1umsA20 PRO 109 HB3 0.00 0.10 0.10 -0.04 2.02 2.18 1umsA20 PRO 109 HG2 0.02 0.09 0.06 -0.04 2.03 2.15 1umsA20 PRO 109 HG3 0.01 0.14 0.07 -0.04 2.03 2.21 1umsA20 PRO 109 HD2 0.04 0.07 0.16 -0.04 3.68 3.91 1umsA20 PRO 109 HD3 0.03 0.27 0.12 -0.04 3.65 4.03 1umsA20 LYS 110 H -0.03 0.25 0.16 -0.55 8.42 8.25 1umsA20 LYS 110 HA 0.06 0.15 0.44 -0.75 4.32 4.21 1umsA20 LYS 110 HB2 -0.29 0.04 -0.03 -0.04 1.87 1.55 1umsA20 LYS 110 HB3 -0.60 0.09 0.12 -0.04 1.79 1.36 1umsA20 LYS 110 HG2 -0.12 0.09 0.08 -0.04 1.46 1.48 1umsA20 LYS 110 HG3 -0.12 -0.06 0.12 -0.04 1.46 1.36 1umsA20 LYS 110 HD2 -0.35 0.02 0.02 -0.04 1.69 1.33 1umsA20 LYS 110 HD3 -0.40 0.06 0.02 -0.04 1.68 1.31 1umsA20 LYS 110 HE2 -0.13 0.04 0.01 -0.04 2.99 2.87 1umsA20 LYS 110 HE3 -0.08 0.03 0.01 -0.04 2.99 2.91 1umsA20 ASP 111 H -0.02 0.11 -0.34 -0.55 8.40 7.60 1umsA20 ASP 111 HA 0.04 0.15 0.40 -0.75 4.63 4.46 1umsA20 ASP 111 HB2 0.02 0.08 0.02 -0.04 2.71 2.79 1umsA20 ASP 111 HB3 -0.01 0.06 0.05 -0.04 2.70 2.75 1umsA20 ALA 112 H 0.03 0.23 -0.39 -0.55 8.40 7.73 1umsA20 ALA 112 HA 0.05 0.16 0.60 -0.75 4.34 4.40 1umsA20 ALA 112 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 1umsA20 VAL 113 H 0.06 0.04 -0.55 -0.55 8.24 7.25 1umsA20 VAL 113 HA -0.06 -0.02 0.65 -0.75 4.13 3.95 1umsA20 VAL 113 HB 0.06 0.19 0.08 -0.04 2.12 2.40 1umsA20 VAL 113 HG13 -0.11 -0.01 -0.03 -0.04 0.97 0.77 1umsA20 VAL 113 HG23 -0.08 0.02 -0.13 -0.04 0.95 0.71 1umsA20 ASP 114 H 0.12 0.42 0.08 -0.55 8.40 8.47 1umsA20 ASP 114 HA 0.12 0.01 0.51 -0.75 4.63 4.51 1umsA20 ASP 114 HB2 0.25 0.05 0.18 -0.04 2.71 3.15 1umsA20 ASP 114 HB3 0.14 -0.03 0.30 -0.04 2.70 3.07 1umsA20 SER 115 H 0.08 0.52 -0.12 -0.55 8.46 8.39 1umsA20 SER 115 HA 0.08 0.07 0.22 -0.75 4.49 4.10 1umsA20 SER 115 HB2 0.06 0.00 0.05 -0.04 3.95 4.02 1umsA20 SER 115 HB3 0.06 0.05 0.13 -0.04 3.93 4.14 1umsA20 ALA 116 H 0.05 0.09 -1.07 -0.55 8.40 6.93 1umsA20 ALA 116 HA 0.30 0.12 0.38 -0.75 4.34 4.38 1umsA20 ALA 116 HB3 0.04 -0.01 -0.09 -0.04 1.41 1.31 1umsA20 VAL 117 H -0.06 0.32 -0.12 -0.55 8.24 7.83 1umsA20 VAL 117 HA -0.21 0.00 0.39 -0.75 4.13 3.55 1umsA20 VAL 117 HB -0.07 0.14 0.19 -0.04 2.12 2.33 1umsA20 VAL 117 HG13 -0.55 0.00 -0.09 -0.04 0.97 0.29 1umsA20 VAL 117 HG23 -0.17 0.04 -0.01 -0.04 0.95 0.77 1umsA20 GLU 118 H -0.16 0.28 -0.02 -0.55 8.60 8.15 1umsA20 GLU 118 HA -0.30 -0.01 0.26 -0.75 4.29 3.49 1umsA20 GLU 118 HB2 0.14 0.01 0.01 -0.04 2.09 2.20 1umsA20 GLU 118 HB3 0.05 0.11 -0.11 -0.04 1.99 2.00 1umsA20 GLU 118 HG2 0.05 0.06 -0.22 -0.04 2.34 2.19 1umsA20 GLU 118 HG3 0.12 -0.02 0.01 -0.04 2.34 2.40 1umsA20 LYS 119 H 0.07 0.35 -0.62 -0.55 8.42 7.66 1umsA20 LYS 119 HA 0.02 0.07 0.63 -0.75 4.32 4.28 1umsA20 LYS 119 HB2 0.26 0.14 0.21 -0.04 1.87 2.44 1umsA20 LYS 119 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.75 1umsA20 LYS 119 HG2 -0.03 0.01 0.08 -0.04 1.46 1.48 1umsA20 LYS 119 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 1umsA20 LYS 119 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 1umsA20 LYS 119 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 1umsA20 LYS 119 HE2 -0.27 -0.10 0.02 -0.04 2.99 2.60 1umsA20 LYS 119 HE3 -0.23 0.22 0.06 -0.04 2.99 2.99 1umsA20 ALA 120 H 0.18 0.61 0.20 -0.55 8.40 8.84 1umsA20 ALA 120 HA 0.22 -0.09 0.49 -0.75 4.34 4.20 1umsA20 ALA 120 HB3 -0.04 -0.03 0.17 -0.04 1.41 1.46 1umsA20 LEU 121 H -0.24 0.20 -0.26 -0.55 8.37 7.52 1umsA20 LEU 121 HA -0.36 -0.02 0.12 -0.75 4.35 3.34 1umsA20 LEU 121 HB2 -0.26 -0.01 -0.21 -0.04 1.64 1.12 1umsA20 LEU 121 HB3 -0.14 0.18 -0.25 -0.04 1.64 1.39 1umsA20 LEU 121 HG -0.50 -0.01 -0.17 -0.04 1.64 0.92 1umsA20 LEU 121 HD13 -0.64 0.03 -0.16 -0.04 0.93 0.11 1umsA20 LEU 121 HD23 -0.81 -0.05 -0.30 -0.04 0.89 -0.31 1umsA20 LYS 122 H -0.01 0.16 -0.78 -0.55 8.42 7.24 1umsA20 LYS 122 HA 0.05 0.09 0.40 -0.75 4.32 4.11 1umsA20 LYS 122 HB2 0.01 0.13 0.24 -0.04 1.87 2.21 1umsA20 LYS 122 HB3 -0.01 0.07 0.25 -0.04 1.79 2.06 1umsA20 LYS 122 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.37 1umsA20 LYS 122 HG3 0.02 0.01 0.05 -0.04 1.46 1.51 1umsA20 LYS 122 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1umsA20 LYS 122 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1umsA20 LYS 122 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 1umsA20 LYS 122 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1umsA20 VAL 123 H -0.03 0.36 0.13 -0.55 8.24 8.15 1umsA20 VAL 123 HA 0.04 0.19 0.70 -0.75 4.13 4.31 1umsA20 VAL 123 HB -0.11 -0.04 0.10 -0.04 2.12 2.03 1umsA20 VAL 123 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 1umsA20 VAL 123 HG23 -0.04 -0.04 -0.11 -0.04 0.95 0.72 1umsA20 TRP 124 H 0.20 0.41 -0.14 -0.55 7.97 7.88 1umsA20 TRP 124 HA 0.06 -0.15 0.30 -0.75 4.62 4.08 1umsA20 TRP 124 HB2 -0.17 0.03 -0.23 -0.04 3.23 2.82 1umsA20 TRP 124 HB3 -0.27 0.26 -0.23 -0.04 3.23 2.95 1umsA20 TRP 124 HD1 -0.09 -0.01 -0.32 -0.04 7.22 6.76 1umsA20 TRP 124 HE1 -0.04 -0.06 -0.06 -0.04 10.20 10.00 1umsA20 TRP 124 HE3 -0.03 0.17 -0.05 -0.04 7.59 7.64 1umsA20 TRP 124 HZ2 0.01 -0.07 -0.10 -0.04 7.44 7.25 1umsA20 TRP 124 HZ3 0.21 0.02 0.01 -0.04 7.13 7.33 1umsA20 TRP 124 HH2 0.06 -0.06 0.01 -0.04 7.19 7.16 1umsA20 GLU 125 H 0.25 0.24 -0.96 -0.55 8.60 7.59 1umsA20 GLU 125 HA 0.45 0.45 0.62 -0.75 4.29 5.05 1umsA20 GLU 125 HB2 0.34 0.12 0.06 -0.04 2.09 2.57 1umsA20 GLU 125 HB3 0.17 0.11 0.11 -0.04 1.99 2.34 1umsA20 GLU 125 HG2 0.08 -0.15 -0.29 -0.04 2.34 1.94 1umsA20 GLU 125 HG3 0.08 0.19 0.01 -0.04 2.34 2.58 1umsA20 GLU 126 H 0.12 0.57 -0.07 -0.55 8.60 8.68 1umsA20 GLU 126 HA 0.07 0.12 0.40 -0.75 4.29 4.13 1umsA20 GLU 126 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 1umsA20 GLU 126 HB3 0.05 -0.05 0.05 -0.04 1.99 1.99 1umsA20 GLU 126 HG2 0.03 -0.08 -0.07 -0.04 2.34 2.19 1umsA20 GLU 126 HG3 0.04 0.00 -0.14 -0.04 2.34 2.20 1umsA20 VAL 127 H 0.06 0.13 -0.31 -0.55 8.24 7.58 1umsA20 VAL 127 HA 0.05 0.02 0.41 -0.75 4.13 3.85 1umsA20 VAL 127 HB -0.08 -0.06 0.04 -0.04 2.12 1.97 1umsA20 VAL 127 HG13 -0.09 -0.02 -0.07 -0.04 0.97 0.75 1umsA20 VAL 127 HG23 -0.28 0.01 0.11 -0.04 0.95 0.75 1umsA20 THR 128 H 0.19 0.21 0.00 -0.55 8.28 8.14 1umsA20 THR 128 HA 0.29 0.07 0.53 -0.75 4.39 4.53 1umsA20 THR 128 HB 0.19 0.06 0.19 -0.04 4.32 4.73 1umsA20 THR 128 HG23 0.48 0.02 0.13 -0.04 1.22 1.80 1umsA20 PRO 129 HA 0.01 0.02 0.37 -0.51 4.44 4.33 1umsA20 PRO 129 HB2 0.12 -0.23 0.02 -0.04 2.28 2.16 1umsA20 PRO 129 HB3 0.00 0.07 0.00 -0.04 2.02 2.06 1umsA20 PRO 129 HG2 -0.18 0.05 0.11 -0.04 2.03 1.97 1umsA20 PRO 129 HG3 -0.07 -0.01 0.10 -0.04 2.03 2.01 1umsA20 PRO 129 HD2 0.26 0.28 0.29 -0.04 3.68 4.48 1umsA20 PRO 129 HD3 0.08 0.23 -0.13 -0.04 3.65 3.79 1umsA20 LEU 130 H -0.03 -0.13 -0.94 -0.55 8.37 6.72 1umsA20 LEU 130 HA -0.23 0.04 0.30 -0.75 4.35 3.71 1umsA20 LEU 130 HB2 -1.23 0.06 -0.05 -0.04 1.64 0.38 1umsA20 LEU 130 HB3 -1.12 -0.24 -0.12 -0.04 1.64 0.12 1umsA20 LEU 130 HG -0.18 0.02 -0.06 -0.04 1.64 1.38 1umsA20 LEU 130 HD13 0.02 0.01 -0.21 -0.04 0.93 0.71 1umsA20 LEU 130 HD23 -0.18 -0.03 -0.06 -0.04 0.89 0.57 1umsA20 THR 131 HA -0.12 0.17 0.45 -0.75 4.39 4.13 1umsA20 THR 131 HB -0.97 -0.17 0.16 -0.04 4.32 3.29 1umsA20 THR 131 HG23 -0.19 0.03 -0.01 -0.04 1.22 1.01 1umsA20 PHE 132 H -0.58 -0.03 0.06 -0.55 8.34 7.24 1umsA20 PHE 132 HA -0.26 0.08 0.17 -0.75 4.62 3.85 1umsA20 PHE 132 HB2 -0.08 0.26 -0.02 -0.04 3.15 3.26 1umsA20 PHE 132 HB3 -0.11 -0.19 -0.07 -0.04 3.06 2.65 1umsA20 PHE 132 HD2 -0.06 0.09 -0.33 -0.04 7.28 6.94 1umsA20 PHE 132 HE2 0.12 0.16 -0.15 -0.04 7.38 7.47 1umsA20 PHE 132 HZ 0.29 -0.08 -0.05 -0.04 7.32 7.44 1umsA20 SER 133 H 0.11 0.06 0.12 -0.55 8.46 8.20 1umsA20 SER 133 HA 0.15 -0.04 0.28 -0.75 4.49 4.12 1umsA20 SER 133 HB2 -0.02 -0.05 0.00 -0.04 3.95 3.84 1umsA20 SER 133 HB3 -0.03 0.14 0.33 -0.04 3.93 4.33 1umsA20 ARG 134 H -0.02 0.06 0.13 -0.55 8.46 8.08 1umsA20 ARG 134 HA -1.28 0.05 0.43 -0.75 4.34 2.78 1umsA20 ARG 134 HB2 -0.14 0.07 0.08 -0.04 1.90 1.87 1umsA20 ARG 134 HB3 -0.29 -0.03 0.21 -0.04 1.80 1.65 1umsA20 ARG 134 HG2 -0.34 -0.07 0.11 -0.04 1.67 1.33 1umsA20 ARG 134 HG3 -0.03 -0.02 0.14 -0.04 1.67 1.71 1umsA20 ARG 134 HD2 0.03 -0.04 0.03 -0.04 3.22 3.20 1umsA20 ARG 134 HD3 -0.02 0.06 0.04 -0.04 3.22 3.26 1umsA20 LEU 135 H -0.35 0.15 0.33 -0.55 8.37 7.95 1umsA20 LEU 135 HA -0.05 0.02 0.35 -0.75 4.35 3.91 1umsA20 LEU 135 HB2 -0.15 -0.04 0.19 -0.04 1.64 1.60 1umsA20 LEU 135 HB3 -0.07 -0.03 0.03 -0.04 1.64 1.53 1umsA20 LEU 135 HG -0.07 -0.03 -0.06 -0.04 1.64 1.43 1umsA20 LEU 135 HD13 -0.04 0.04 -0.19 -0.04 0.93 0.69 1umsA20 LEU 135 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.66 1umsA20 TYR 136 H 0.23 0.29 -0.06 -0.55 8.29 8.20 1umsA20 TYR 136 HA -0.04 0.02 0.68 -0.75 4.56 4.47 1umsA20 TYR 136 HB2 -0.02 -0.08 0.13 -0.04 3.06 3.05 1umsA20 TYR 136 HB3 0.01 0.20 -0.19 -0.04 2.98 2.96 1umsA20 TYR 136 HD2 -0.06 -0.01 -0.04 -0.04 7.15 7.00 1umsA20 TYR 136 HE2 -0.33 -0.04 -0.04 -0.04 6.85 6.40 1umsA20 GLU 137 H -0.03 0.09 -0.25 -0.55 8.60 7.87 1umsA20 GLU 137 HA -0.08 -0.03 0.23 -0.75 4.29 3.66 1umsA20 GLU 137 HB2 -0.24 0.19 0.03 -0.04 2.09 2.03 1umsA20 GLU 137 HB3 -0.12 -0.12 0.12 -0.04 1.99 1.83 1umsA20 GLU 137 HG2 -0.08 -0.02 -0.04 -0.04 2.34 2.15 1umsA20 GLU 137 HG3 -0.13 -0.01 -0.39 -0.04 2.34 1.77 1umsA20 GLY 138 H -0.09 0.00 0.07 -0.55 8.43 7.87 1umsA20 GLY 138 HA2 -0.06 -0.08 0.39 -0.51 4.01 3.75 1umsA20 GLY 138 HA3 -0.08 0.18 0.25 -0.51 4.01 3.85 1umsA20 GLU 139 H -0.02 0.05 0.11 -0.55 8.60 8.19 1umsA20 GLU 139 HA -0.03 -0.08 0.36 -0.75 4.29 3.79 1umsA20 GLU 139 HB2 0.05 -0.01 0.14 -0.04 2.09 2.23 1umsA20 GLU 139 HB3 0.04 0.21 0.06 -0.04 1.99 2.25 1umsA20 GLU 139 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1umsA20 GLU 139 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1umsA20 ALA 140 H -0.05 -0.03 0.11 -0.55 8.40 7.88 1umsA20 ALA 140 HA -0.13 0.22 0.63 -0.75 4.34 4.32 1umsA20 ALA 140 HB3 -0.09 -0.04 -0.17 -0.04 1.41 1.07 1umsA20 ASP 141 H -0.23 0.13 0.05 -0.55 8.40 7.80 1umsA20 ASP 141 HA -0.35 0.28 0.89 -0.75 4.63 4.70 1umsA20 ASP 141 HB2 -0.91 -0.03 0.17 -0.04 2.71 1.89 1umsA20 ASP 141 HB3 -0.28 0.08 0.37 -0.04 2.70 2.83 1umsA20 ILE 142 H -0.11 0.15 0.21 -0.55 8.25 7.95 1umsA20 ILE 142 HA -0.01 0.54 1.01 -0.75 4.18 4.96 1umsA20 ILE 142 HB -0.09 -0.11 -0.04 -0.04 1.89 1.61 1umsA20 ILE 142 HG12 -0.28 -0.00 0.12 -0.04 1.49 1.28 1umsA20 ILE 142 HG13 -0.15 0.03 0.13 -0.04 1.21 1.18 1umsA20 ILE 142 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 1umsA20 ILE 142 HD13 -0.24 0.00 0.12 -0.04 0.88 0.72 1umsA20 MET 143 H -0.05 0.95 0.38 -0.55 8.47 9.20 1umsA20 MET 143 HA -0.12 -0.03 0.87 -0.75 4.52 4.48 1umsA20 MET 143 HB2 -0.13 -0.09 0.25 -0.04 2.15 2.13 1umsA20 MET 143 HB3 -0.09 -0.04 -0.26 -0.04 2.03 1.59 1umsA20 MET 143 HG2 -0.14 -0.02 -0.14 -0.04 2.63 2.28 1umsA20 MET 143 HG3 -0.14 -0.05 -0.06 -0.04 2.56 2.27 1umsA20 MET 143 HE3 -0.05 0.05 -0.08 -0.04 2.10 1.97 1umsA20 ILE 144 H -0.25 1.00 0.47 -0.55 8.25 8.91 1umsA20 ILE 144 HA -0.29 0.22 1.16 -0.75 4.18 4.51 1umsA20 ILE 144 HB -0.43 -0.03 0.01 -0.04 1.89 1.40 1umsA20 ILE 144 HG12 0.02 -0.11 -0.17 -0.04 1.49 1.19 1umsA20 ILE 144 HG13 -0.07 0.15 -0.15 -0.04 1.21 1.09 1umsA20 ILE 144 HG23 -1.03 -0.05 -0.11 -0.04 0.93 -0.29 1umsA20 ILE 144 HD13 -0.06 0.01 -0.41 -0.04 0.88 0.38 1umsA20 SER 145 H -0.40 0.48 0.40 -0.55 8.46 8.40 1umsA20 SER 145 HA -0.43 -0.06 0.71 -0.75 4.49 3.96 1umsA20 SER 145 HB2 -0.22 0.08 -0.03 -0.04 3.95 3.74 1umsA20 SER 145 HB3 -0.37 0.07 0.06 -0.04 3.93 3.64 1umsA20 PHE 146 H 0.08 0.29 0.19 -0.55 8.34 8.36 1umsA20 PHE 146 HA 0.16 0.12 0.89 -0.75 4.62 5.03 1umsA20 PHE 146 HB2 0.09 -0.03 0.10 -0.04 3.15 3.27 1umsA20 PHE 146 HB3 0.17 0.13 0.20 -0.04 3.06 3.52 1umsA20 PHE 146 HD2 -0.02 -0.10 0.14 -0.04 7.28 7.26 1umsA20 PHE 146 HE2 -0.68 0.02 -0.06 -0.04 7.38 6.63 1umsA20 PHE 146 HZ -0.46 0.03 -0.10 -0.04 7.32 6.75 1umsA20 ALA 147 H 0.47 0.65 0.28 -0.55 8.40 9.25 1umsA20 ALA 147 HA 0.29 0.11 0.38 -0.75 4.34 4.36 1umsA20 ALA 147 HB3 0.40 0.09 -0.07 -0.04 1.41 1.78 1umsA20 VAL 148 H 0.21 0.32 -0.00 -0.55 8.24 8.21 1umsA20 VAL 148 HA -0.36 0.07 0.27 -0.75 4.13 3.36 1umsA20 VAL 148 HB 0.02 -0.09 0.15 -0.04 2.12 2.16 1umsA20 VAL 148 HG13 0.23 0.11 0.15 -0.04 0.97 1.42 1umsA20 VAL 148 HG23 0.12 -0.01 -0.12 -0.04 0.95 0.90 1umsA20 ARG 149 H 0.14 0.05 0.10 -0.55 8.46 8.20 1umsA20 ARG 149 HA 0.15 0.07 0.47 -0.75 4.34 4.27 1umsA20 ARG 149 HB2 0.09 0.17 0.11 -0.04 1.90 2.23 1umsA20 ARG 149 HB3 0.11 -0.01 0.16 -0.04 1.80 2.01 1umsA20 ARG 149 HG2 0.16 -0.07 0.16 -0.04 1.67 1.87 1umsA20 ARG 149 HG3 0.11 0.16 0.07 -0.04 1.67 1.97 1umsA20 ARG 149 HD2 0.12 0.16 -0.03 -0.04 3.22 3.42 1umsA20 ARG 149 HD3 0.17 -0.37 0.06 -0.04 3.22 3.03 1umsA20 GLU 150 H 0.10 0.14 0.44 -0.55 8.60 8.73 1umsA20 GLU 150 HA -0.09 -0.11 0.46 -0.75 4.29 3.79 1umsA20 GLU 150 HB2 -0.17 0.07 0.05 -0.04 2.09 2.00 1umsA20 GLU 150 HB3 -0.30 0.03 0.16 -0.04 1.99 1.84 1umsA20 GLU 150 HG2 0.00 -0.06 -0.11 -0.04 2.34 2.14 1umsA20 GLU 150 HG3 0.01 0.15 -0.34 -0.04 2.34 2.11 1umsA20 HIS 151 H 0.10 -0.04 0.06 -0.55 8.41 7.99 1umsA20 HIS 151 HA 0.06 0.21 0.52 -0.75 4.63 4.67 1umsA20 HIS 151 HB2 0.12 0.07 -0.32 -0.04 3.26 3.09 1umsA20 HIS 151 HB3 0.07 -0.12 -0.11 -0.04 3.20 2.99 1umsA20 HIS 151 HD2 0.14 0.10 -0.26 -0.04 6.97 6.91 1umsA20 HIS 151 HE1 0.39 -0.00 -0.10 -0.04 7.75 7.99 1umsA20 GLY 152 H 0.05 -0.14 0.06 -0.55 8.43 7.86 1umsA20 GLY 152 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 1umsA20 GLY 152 HA3 0.04 0.14 0.31 -0.51 4.01 3.99 1umsA20 ASP 153 H 0.11 -0.10 -0.05 -0.55 8.40 7.82 1umsA20 ASP 153 HA 0.17 0.28 0.70 -0.75 4.63 5.03 1umsA20 ASP 153 HB2 0.40 -0.19 0.01 -0.04 2.71 2.88 1umsA20 ASP 153 HB3 0.10 -0.04 0.07 -0.04 2.70 2.79 1umsA20 PHE 154 H 0.27 -0.06 0.08 -0.55 8.34 8.09 1umsA20 PHE 154 HA -0.24 0.21 0.75 -0.75 4.62 4.59 1umsA20 PHE 154 HB2 -0.34 -0.04 -0.02 -0.04 3.15 2.71 1umsA20 PHE 154 HB3 -0.09 -0.02 -0.01 -0.04 3.06 2.90 1umsA20 PHE 154 HD2 -0.31 -0.09 -0.16 -0.04 7.28 6.68 1umsA20 PHE 154 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.35 1umsA20 PHE 154 HZ 0.07 -0.02 0.01 -0.04 7.32 7.35 1umsA20 TYR 155 H 0.33 -0.07 0.06 -0.55 8.29 8.06 1umsA20 TYR 155 HA 0.06 0.26 0.69 -0.75 4.56 4.83 1umsA20 TYR 155 HB2 0.12 -0.03 0.21 -0.04 3.06 3.33 1umsA20 TYR 155 HB3 0.05 0.02 0.20 -0.04 2.98 3.21 1umsA20 TYR 155 HD2 0.13 -0.05 0.01 -0.04 7.15 7.20 1umsA20 TYR 155 HE2 0.26 0.01 -0.02 -0.04 6.85 7.06 1umsA20 PRO 156 HA -0.34 0.04 0.05 -0.51 4.44 3.69 1umsA20 PRO 156 HB2 0.17 0.09 -0.06 -0.04 2.28 2.44 1umsA20 PRO 156 HB3 -0.36 0.01 0.24 -0.04 2.02 1.87 1umsA20 PRO 156 HG2 0.02 -0.05 0.06 -0.04 2.03 2.02 1umsA20 PRO 156 HG3 -0.11 -0.03 0.02 -0.04 2.03 1.86 1umsA20 PRO 156 HD2 0.18 0.22 0.01 -0.04 3.68 4.05 1umsA20 PRO 156 HD3 0.07 0.21 -0.30 -0.04 3.65 3.58 1umsA20 PHE 157 H -0.05 0.16 0.26 -0.55 8.34 8.15 1umsA20 PHE 157 HA -0.03 -0.21 -0.07 -0.75 4.62 3.55 1umsA20 PHE 157 HB2 -0.01 -0.11 0.22 -0.04 3.15 3.20 1umsA20 PHE 157 HB3 -0.05 -0.04 0.17 -0.04 3.06 3.10 1umsA20 PHE 157 HD2 -0.02 0.01 -0.19 -0.04 7.28 7.04 1umsA20 PHE 157 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 1umsA20 PHE 157 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 1umsA20 ASP 158 H -0.08 0.13 -0.25 -0.55 8.40 7.65 1umsA20 ASP 158 HA -0.46 0.07 0.37 -0.75 4.63 3.86 1umsA20 ASP 158 HB2 -0.23 -0.00 0.11 -0.04 2.71 2.54 1umsA20 ASP 158 HB3 -0.11 -0.06 0.11 -0.04 2.70 2.61 1umsA20 GLY 159 H -0.03 -0.29 -1.05 -0.55 8.43 6.51 1umsA20 GLY 159 HA2 -0.03 -0.17 0.06 -0.51 4.01 3.35 1umsA20 GLY 159 HA3 -0.05 0.15 0.18 -0.51 4.01 3.78 1umsA20 PRO 160 HA -0.28 -0.33 0.23 -0.51 4.44 3.55 1umsA20 PRO 160 HB2 -0.16 0.03 -0.24 -0.04 2.28 1.87 1umsA20 PRO 160 HB3 -0.23 -0.21 -0.02 -0.04 2.02 1.52 1umsA20 PRO 160 HG2 -0.08 0.04 0.10 -0.04 2.03 2.05 1umsA20 PRO 160 HG3 -0.09 0.09 0.02 -0.04 2.03 2.01 1umsA20 PRO 160 HD2 -0.06 0.08 0.16 -0.04 3.68 3.82 1umsA20 PRO 160 HD3 -0.09 0.23 -0.02 -0.04 3.65 3.73 1umsA20 GLY 161 H -0.29 -0.09 -0.04 -0.55 8.43 7.46 1umsA20 GLY 161 HA2 -0.17 -0.18 0.19 -0.51 4.01 3.34 1umsA20 GLY 161 HA3 -0.12 0.28 0.80 -0.51 4.01 4.45 1umsA20 ASN 162 H -0.11 0.25 -0.12 -0.55 8.53 8.01 1umsA20 ASN 162 HA -0.05 0.01 0.38 -0.75 4.76 4.35 1umsA20 ASN 162 HB2 -0.07 0.13 0.50 -0.04 2.88 3.40 1umsA20 ASN 162 HB3 -0.06 -0.07 0.12 -0.04 2.79 2.74 1umsA20 ASN 162 HD21 -0.08 -0.04 0.05 -0.04 7.03 6.92 1umsA20 ASN 162 HD22 -0.07 -0.02 0.01 -0.04 7.74 7.61 1umsA20 VAL 163 H -0.01 1.34 0.35 -0.55 8.24 9.37 1umsA20 VAL 163 HA 0.32 -0.07 0.30 -0.75 4.13 3.92 1umsA20 VAL 163 HB 0.04 -0.13 0.17 -0.04 2.12 2.17 1umsA20 VAL 163 HG13 0.21 0.03 0.25 -0.04 0.97 1.42 1umsA20 VAL 163 HG23 -0.03 0.08 -0.27 -0.04 0.95 0.69 1umsA20 LEU 164 H 0.15 0.03 0.14 -0.55 8.37 8.15 1umsA20 LEU 164 HA 0.03 0.19 0.33 -0.75 4.35 4.15 1umsA20 LEU 164 HB2 0.10 -0.02 0.38 -0.04 1.64 2.06 1umsA20 LEU 164 HB3 0.13 0.13 0.09 -0.04 1.64 1.95 1umsA20 LEU 164 HG 0.02 0.19 -0.03 -0.04 1.64 1.78 1umsA20 LEU 164 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.62 1umsA20 LEU 164 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 1umsA20 ALA 165 H -0.16 0.04 0.17 -0.55 8.40 7.90 1umsA20 ALA 165 HA -0.26 0.04 0.22 -0.75 4.34 3.57 1umsA20 ALA 165 HB3 -0.64 0.02 -0.06 -0.04 1.41 0.69 1umsA20 HIS 166 H 0.20 0.15 0.00 -0.55 8.41 8.22 1umsA20 HIS 166 HA 0.20 0.15 0.88 -0.75 4.63 5.11 1umsA20 HIS 166 HB2 0.13 -0.33 -0.06 -0.04 3.26 2.96 1umsA20 HIS 166 HB3 0.13 0.20 -0.31 -0.04 3.20 3.18 1umsA20 HIS 166 HD2 0.08 0.15 -0.20 -0.04 6.97 6.96 1umsA20 HIS 166 HE1 -0.44 0.04 -0.18 -0.04 7.75 7.13 1umsA20 ALA 167 H 0.17 0.17 -0.15 -0.55 8.40 8.05 1umsA20 ALA 167 HA 0.23 0.22 0.65 -0.75 4.34 4.69 1umsA20 ALA 167 HB3 0.19 0.01 -0.09 -0.04 1.41 1.49 1umsA20 TYR 168 H 0.25 0.44 0.19 -0.55 8.29 8.62 1umsA20 TYR 168 HA -0.31 -0.01 0.48 -0.75 4.56 3.96 1umsA20 TYR 168 HB2 -0.15 0.23 0.03 -0.04 3.06 3.13 1umsA20 TYR 168 HB3 -0.38 0.01 0.08 -0.04 2.98 2.65 1umsA20 TYR 168 HD2 -0.06 0.07 -0.16 -0.04 7.15 6.96 1umsA20 TYR 168 HE2 0.13 -0.00 -0.10 -0.04 6.85 6.84 1umsA20 ALA 169 H -0.00 0.03 0.11 -0.55 8.40 7.98 1umsA20 ALA 169 HA -0.00 0.27 0.47 -0.75 4.34 4.33 1umsA20 ALA 169 HB3 -0.10 -0.03 0.10 -0.04 1.41 1.34 1umsA20 PRO 170 HA 0.00 0.02 0.28 -0.51 4.44 4.23 1umsA20 PRO 170 HB2 -0.22 0.01 0.03 -0.04 2.28 2.06 1umsA20 PRO 170 HB3 -0.44 0.03 0.06 -0.04 2.02 1.63 1umsA20 PRO 170 HG2 -0.01 0.12 0.09 -0.04 2.03 2.18 1umsA20 PRO 170 HG3 0.22 0.00 -0.03 -0.04 2.03 2.18 1umsA20 PRO 170 HD2 -0.05 0.30 0.19 -0.04 3.68 4.08 1umsA20 PRO 170 HD3 0.06 -0.06 -0.33 -0.04 3.65 3.28 1umsA20 GLY 171 H -0.11 0.04 -0.37 -0.55 8.43 7.44 1umsA20 GLY 171 HA2 -0.12 0.08 0.35 -0.51 4.01 3.82 1umsA20 GLY 171 HA3 -0.10 -0.01 0.25 -0.51 4.01 3.63 1umsA20 PRO 172 HA -0.03 -0.08 0.44 -0.51 4.44 4.25 1umsA20 PRO 172 HB2 0.14 -0.01 0.04 -0.04 2.28 2.41 1umsA20 PRO 172 HB3 0.09 0.01 0.10 -0.04 2.02 2.17 1umsA20 PRO 172 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 1umsA20 PRO 172 HG3 0.02 0.04 0.12 -0.04 2.03 2.16 1umsA20 PRO 172 HD2 -0.03 0.06 0.13 -0.04 3.68 3.79 1umsA20 PRO 172 HD3 -0.04 0.11 0.20 -0.04 3.65 3.88 1umsA20 GLY 173 H -0.11 0.02 0.15 -0.55 8.43 7.94 1umsA20 GLY 173 HA2 -0.51 -0.10 0.36 -0.51 4.01 3.25 1umsA20 GLY 173 HA3 -0.45 0.33 0.74 -0.51 4.01 4.12 1umsA20 ILE 174 H -0.24 0.07 0.05 -0.55 8.25 7.58 1umsA20 ILE 174 HA -0.06 0.06 0.46 -0.75 4.18 3.89 1umsA20 ILE 174 HB -0.04 0.09 -0.02 -0.04 1.89 1.88 1umsA20 ILE 174 HG12 -0.10 -0.07 0.05 -0.04 1.49 1.33 1umsA20 ILE 174 HG13 -0.12 -0.05 0.08 -0.04 1.21 1.08 1umsA20 ILE 174 HG23 -0.05 -0.02 0.01 -0.04 0.93 0.84 1umsA20 ILE 174 HD13 -0.10 0.02 -0.02 -0.04 0.88 0.75 1umsA20 ASN 175 H -0.06 0.54 0.38 -0.55 8.53 8.84 1umsA20 ASN 175 HA -0.04 0.28 0.28 -0.75 4.76 4.53 1umsA20 ASN 175 HB2 -0.09 -0.14 0.27 -0.04 2.88 2.88 1umsA20 ASN 175 HB3 -0.08 0.13 0.29 -0.04 2.79 3.09 1umsA20 ASN 175 HD21 0.18 -0.08 -0.06 -0.04 7.03 7.02 1umsA20 ASN 175 HD22 0.20 0.25 -0.03 -0.04 7.74 8.13 1umsA20 GLY 176 H 0.01 0.36 -0.26 -0.55 8.43 7.99 1umsA20 GLY 176 HA2 0.07 -0.06 0.18 -0.51 4.01 3.69 1umsA20 GLY 176 HA3 0.12 0.19 0.65 -0.51 4.01 4.46 1umsA20 ASP 177 H -0.02 0.34 0.05 -0.55 8.40 8.22 1umsA20 ASP 177 HA -0.06 0.25 0.93 -0.75 4.63 4.99 1umsA20 ASP 177 HB2 0.07 -0.10 -0.25 -0.04 2.71 2.39 1umsA20 ASP 177 HB3 -0.11 -0.03 0.06 -0.04 2.70 2.58 1umsA20 ALA 178 H -0.05 0.48 0.30 -0.55 8.40 8.59 1umsA20 ALA 178 HA 0.29 0.08 0.46 -0.75 4.34 4.41 1umsA20 ALA 178 HB3 0.23 0.01 -0.20 -0.04 1.41 1.40 1umsA20 HIS 179 H 0.33 0.17 -0.03 -0.55 8.41 8.33 1umsA20 HIS 179 HA 0.14 0.28 0.82 -0.75 4.63 5.12 1umsA20 HIS 179 HB2 -0.17 -0.03 -0.12 -0.04 3.26 2.90 1umsA20 HIS 179 HB3 0.09 -0.06 -0.24 -0.04 3.20 2.95 1umsA20 HIS 179 HD2 -0.09 0.09 -0.02 -0.04 6.97 6.90 1umsA20 HIS 179 HE1 0.29 0.06 -0.09 -0.04 7.75 7.96 1umsA20 PHE 180 H 0.63 0.47 0.30 -0.55 8.34 9.19 1umsA20 PHE 180 HA 0.33 0.32 0.87 -0.75 4.62 5.39 1umsA20 PHE 180 HB2 -0.02 -0.01 -0.13 -0.04 3.15 2.95 1umsA20 PHE 180 HB3 0.01 -0.08 -0.12 -0.04 3.06 2.83 1umsA20 PHE 180 HD2 -0.20 -0.12 -0.32 -0.04 7.28 6.59 1umsA20 PHE 180 HE2 -0.10 0.09 -0.15 -0.04 7.38 7.18 1umsA20 PHE 180 HZ -0.10 0.05 -0.09 -0.04 7.32 7.14 1umsA20 ASP 181 H 0.64 0.31 0.08 -0.55 8.40 8.89 1umsA20 ASP 181 HA 0.35 -0.01 0.19 -0.75 4.63 4.41 1umsA20 ASP 181 HB2 0.04 -0.09 -0.02 -0.04 2.71 2.60 1umsA20 ASP 181 HB3 0.07 -0.07 -0.12 -0.04 2.70 2.53 1umsA20 ASP 182 H 0.37 0.37 0.22 -0.55 8.40 8.82 1umsA20 ASP 182 HA 0.25 0.04 0.44 -0.75 4.63 4.60 1umsA20 ASP 182 HB2 0.30 -0.08 -0.32 -0.04 2.71 2.57 1umsA20 ASP 182 HB3 0.23 -0.17 -0.04 -0.04 2.70 2.67 1umsA20 ASP 183 H 0.17 -0.20 -0.54 -0.55 8.40 7.29 1umsA20 ASP 183 HA 0.07 0.09 0.08 -0.75 4.63 4.11 1umsA20 ASP 183 HB2 0.09 -0.20 0.05 -0.04 2.71 2.61 1umsA20 ASP 183 HB3 0.03 -0.07 -0.17 -0.04 2.70 2.45 1umsA20 GLU 184 H -0.16 0.25 -0.50 -0.55 8.60 7.64 1umsA20 GLU 184 HA -0.32 0.11 0.28 -0.75 4.29 3.60 1umsA20 GLU 184 HB2 -1.31 0.28 -0.04 -0.04 2.09 0.97 1umsA20 GLU 184 HB3 -1.69 -0.10 -0.16 -0.04 1.99 0.01 1umsA20 GLU 184 HG2 -1.63 -0.04 -0.24 -0.04 2.34 0.39 1umsA20 GLU 184 HG3 -0.80 -0.05 -0.15 -0.04 2.34 1.30 1umsA20 GLN 185 H -0.54 0.06 -0.21 -0.55 8.47 7.22 1umsA20 GLN 185 HA -0.11 0.12 0.52 -0.75 4.36 4.14 1umsA20 GLN 185 HB2 -0.17 -0.12 0.05 -0.04 2.15 1.87 1umsA20 GLN 185 HB3 -0.10 0.02 0.08 -0.04 2.02 1.99 1umsA20 GLN 185 HG2 -0.10 0.21 -0.29 -0.04 2.40 2.19 1umsA20 GLN 185 HG3 -0.08 -0.00 -0.06 -0.04 2.39 2.20 1umsA20 GLN 185 HE21 -0.03 0.17 0.13 -0.04 6.97 7.20 1umsA20 GLN 185 HE22 -0.01 0.01 0.07 -0.04 7.69 7.72 1umsA20 TRP 186 H -0.17 0.10 -0.12 -0.55 7.97 7.24 1umsA20 TRP 186 HA -0.04 0.08 0.31 -0.75 4.62 4.22 1umsA20 TRP 186 HB2 -0.06 -0.05 0.06 -0.04 3.23 3.14 1umsA20 TRP 186 HB3 -0.04 -0.10 0.10 -0.04 3.23 3.15 1umsA20 TRP 186 HD1 -0.15 0.02 -0.08 -0.04 7.22 6.98 1umsA20 TRP 186 HE1 -0.09 0.39 -0.32 -0.04 10.20 10.13 1umsA20 TRP 186 HE3 0.00 0.01 -0.54 -0.04 7.59 7.02 1umsA20 TRP 186 HZ2 0.14 -0.13 -0.16 -0.04 7.44 7.26 1umsA20 TRP 186 HZ3 0.08 -0.01 -0.49 -0.04 7.13 6.67 1umsA20 TRP 186 HH2 0.03 0.02 -0.37 -0.04 7.19 6.83 1umsA20 THR 187 H 0.17 0.39 0.64 -0.55 8.28 8.94 1umsA20 THR 187 HA 0.04 -0.01 0.50 -0.75 4.39 4.16 1umsA20 THR 187 HB -0.03 0.26 -0.12 -0.04 4.32 4.38 1umsA20 THR 187 HG23 -0.09 -0.08 -0.08 -0.04 1.22 0.93 1umsA20 LYS 188 H -0.03 0.16 -0.05 -0.55 8.42 7.94 1umsA20 LYS 188 HA -0.10 0.09 0.43 -0.75 4.32 3.98 1umsA20 LYS 188 HB2 -0.01 0.02 0.02 -0.04 1.87 1.86 1umsA20 LYS 188 HB3 -0.06 0.08 -0.07 -0.04 1.79 1.70 1umsA20 LYS 188 HG2 0.01 -0.02 -0.19 -0.04 1.46 1.22 1umsA20 LYS 188 HG3 -0.00 0.04 0.05 -0.04 1.46 1.50 1umsA20 LYS 188 HD2 0.01 0.02 0.02 -0.04 1.69 1.71 1umsA20 LYS 188 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1umsA20 LYS 188 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1umsA20 LYS 188 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1umsA20 ASP 189 H -0.06 0.26 -0.46 -0.55 8.40 7.59 1umsA20 ASP 189 HA -0.02 0.20 0.62 -0.75 4.63 4.68 1umsA20 ASP 189 HB2 -0.04 -0.01 0.04 -0.04 2.71 2.66 1umsA20 ASP 189 HB3 -0.03 0.06 0.12 -0.04 2.70 2.81 1umsA20 THR 190 H -0.00 0.29 -0.31 -0.55 8.28 7.71 1umsA20 THR 190 HA 0.02 0.07 0.31 -0.75 4.39 4.04 1umsA20 THR 190 HB -0.02 0.10 0.44 -0.04 4.32 4.80 1umsA20 THR 190 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.13 1umsA20 THR 191 H -0.04 0.32 -1.25 -0.55 8.28 6.76 1umsA20 THR 191 HA -0.26 0.05 0.17 -0.75 4.39 3.60 1umsA20 THR 191 HB 0.09 0.09 0.10 -0.04 4.32 4.55 1umsA20 THR 191 HG23 0.09 -0.00 -0.00 -0.04 1.22 1.27 1umsA20 GLY 192 H -0.06 0.28 0.07 -0.55 8.43 8.18 1umsA20 GLY 192 HA2 -0.11 0.09 0.35 -0.51 4.01 3.83 1umsA20 GLY 192 HA3 -0.12 0.15 0.53 -0.51 4.01 4.05 1umsA20 THR 193 H -0.23 0.38 0.06 -0.55 8.28 7.94 1umsA20 THR 193 HA -0.00 0.16 0.47 -0.75 4.39 4.26 1umsA20 THR 193 HB -0.07 -0.04 -0.14 -0.04 4.32 4.03 1umsA20 THR 193 HG23 -0.30 0.09 -0.55 -0.04 1.22 0.42 1umsA20 ASN 194 H 0.31 0.16 0.07 -0.55 8.53 8.53 1umsA20 ASN 194 HA 0.34 0.01 0.84 -0.75 4.76 5.19 1umsA20 ASN 194 HB2 0.08 -0.17 0.16 -0.04 2.88 2.92 1umsA20 ASN 194 HB3 0.04 0.08 0.26 -0.04 2.79 3.14 1umsA20 ASN 194 HD21 -0.09 -0.02 0.02 -0.04 7.03 6.91 1umsA20 ASN 194 HD22 -0.34 -0.00 0.01 -0.04 7.74 7.37 1umsA20 LEU 195 H 0.16 0.27 0.12 -0.55 8.37 8.37 1umsA20 LEU 195 HA -0.77 0.01 0.26 -0.75 4.35 3.10 1umsA20 LEU 195 HB2 -0.60 0.05 0.16 -0.04 1.64 1.21 1umsA20 LEU 195 HB3 -0.22 0.09 0.17 -0.04 1.64 1.64 1umsA20 LEU 195 HG -0.63 0.02 0.06 -0.04 1.64 1.04 1umsA20 LEU 195 HD13 -0.30 0.02 -0.06 -0.04 0.93 0.56 1umsA20 LEU 195 HD23 -2.01 -0.00 -0.09 -0.04 0.89 -1.26 1umsA20 PHE 196 H 0.09 0.10 -0.41 -0.55 8.34 7.56 1umsA20 PHE 196 HA 0.07 0.08 0.09 -0.75 4.62 4.10 1umsA20 PHE 196 HB2 0.12 0.08 0.09 -0.04 3.15 3.41 1umsA20 PHE 196 HB3 0.34 -0.07 0.10 -0.04 3.06 3.39 1umsA20 PHE 196 HD2 0.05 0.05 0.09 -0.04 7.28 7.44 1umsA20 PHE 196 HE2 -0.03 -0.03 0.06 -0.04 7.38 7.34 1umsA20 PHE 196 HZ -0.17 -0.03 0.03 -0.04 7.32 7.10 1umsA20 LEU 197 H 0.24 0.24 0.04 -0.55 8.37 8.34 1umsA20 LEU 197 HA -0.39 0.07 0.46 -0.75 4.35 3.73 1umsA20 LEU 197 HB2 0.04 0.06 0.19 -0.04 1.64 1.89 1umsA20 LEU 197 HB3 -0.27 0.01 0.27 -0.04 1.64 1.60 1umsA20 LEU 197 HG -0.28 0.18 -0.01 -0.04 1.64 1.49 1umsA20 LEU 197 HD13 -0.04 -0.04 -0.29 -0.04 0.93 0.52 1umsA20 LEU 197 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 1umsA20 VAL 198 H 0.01 0.27 -0.06 -0.55 8.24 7.92 1umsA20 VAL 198 HA -0.05 0.13 0.51 -0.75 4.13 3.97 1umsA20 VAL 198 HB 0.04 0.00 0.16 -0.04 2.12 2.28 1umsA20 VAL 198 HG13 -0.55 0.05 -0.10 -0.04 0.97 0.32 1umsA20 VAL 198 HG23 -0.14 -0.03 0.16 -0.04 0.95 0.90 1umsA20 ALA 199 H -0.11 0.23 -0.46 -0.55 8.40 7.51 1umsA20 ALA 199 HA 0.12 -0.02 0.58 -0.75 4.34 4.26 1umsA20 ALA 199 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 1umsA20 ALA 200 H -0.19 0.39 0.02 -0.55 8.40 8.07 1umsA20 ALA 200 HA 0.29 -0.05 0.58 -0.75 4.34 4.41 1umsA20 ALA 200 HB3 0.28 0.01 0.15 -0.04 1.41 1.81 1umsA20 HIS 201 H 0.13 0.43 -0.01 -0.55 8.41 8.41 1umsA20 HIS 201 HA 0.06 -0.02 0.35 -0.75 4.63 4.28 1umsA20 HIS 201 HB2 -0.08 0.07 0.09 -0.04 3.26 3.29 1umsA20 HIS 201 HB3 -0.14 -0.05 0.14 -0.04 3.20 3.11 1umsA20 HIS 201 HD2 -0.13 0.04 -0.05 -0.04 6.97 6.79 1umsA20 HIS 201 HE1 -0.88 0.02 -0.07 -0.04 7.75 6.78 1umsA20 GLU 202 H -0.09 0.68 -0.18 -0.55 8.60 8.46 1umsA20 GLU 202 HA -0.15 -0.05 0.45 -0.75 4.29 3.78 1umsA20 GLU 202 HB2 -0.22 -0.07 0.09 -0.04 2.09 1.86 1umsA20 GLU 202 HB3 -0.06 0.10 0.17 -0.04 1.99 2.15 1umsA20 GLU 202 HG2 0.03 -0.04 -0.13 -0.04 2.34 2.16 1umsA20 GLU 202 HG3 0.08 -0.11 -0.15 -0.04 2.34 2.12 1umsA20 ILE 203 H -0.07 0.91 0.15 -0.55 8.25 8.69 1umsA20 ILE 203 HA -0.27 0.02 0.35 -0.75 4.18 3.52 1umsA20 ILE 203 HB -0.65 0.02 -0.07 -0.04 1.89 1.14 1umsA20 ILE 203 HG12 -0.18 0.14 -0.31 -0.04 1.49 1.11 1umsA20 ILE 203 HG13 -0.59 -0.08 -0.14 -0.04 1.21 0.37 1umsA20 ILE 203 HG23 -1.35 0.01 -0.05 -0.04 0.93 -0.51 1umsA20 ILE 203 HD13 -0.25 -0.02 -0.11 -0.04 0.88 0.45 1umsA20 GLY 204 H 0.15 0.59 -0.40 -0.55 8.43 8.23 1umsA20 GLY 204 HA2 0.39 0.02 0.62 -0.51 4.01 4.53 1umsA20 GLY 204 HA3 0.40 0.08 0.20 -0.51 4.01 4.19 1umsA20 HIS 205 H 0.02 0.60 0.22 -0.55 8.41 8.71 1umsA20 HIS 205 HA 0.09 -0.10 0.22 -0.75 4.63 4.08 1umsA20 HIS 205 HB2 -0.66 0.02 -0.11 -0.04 3.26 2.47 1umsA20 HIS 205 HB3 -0.06 0.02 -0.17 -0.04 3.20 2.96 1umsA20 HIS 205 HD2 -0.21 -0.08 -0.00 -0.04 6.97 6.64 1umsA20 HIS 205 HE1 0.54 0.04 -0.09 -0.04 7.75 8.19 1umsA20 SER 206 H 0.06 0.49 -0.59 -0.55 8.46 7.87 1umsA20 SER 206 HA 0.08 0.04 0.27 -0.75 4.49 4.12 1umsA20 SER 206 HB2 0.07 0.02 -0.07 -0.04 3.95 3.93 1umsA20 SER 206 HB3 0.05 -0.02 -0.08 -0.04 3.93 3.84 1umsA20 LEU 207 H 0.06 0.21 -0.05 -0.55 8.37 8.04 1umsA20 LEU 207 HA 0.10 0.04 0.37 -0.75 4.35 4.10 1umsA20 LEU 207 HB2 0.19 -0.16 0.23 -0.04 1.64 1.86 1umsA20 LEU 207 HB3 0.18 0.01 0.07 -0.04 1.64 1.86 1umsA20 LEU 207 HG 0.03 0.02 0.16 -0.04 1.64 1.81 1umsA20 LEU 207 HD13 -0.03 -0.03 0.08 -0.04 0.93 0.91 1umsA20 LEU 207 HD23 0.23 0.00 0.02 -0.04 0.89 1.10 1umsA20 GLY 208 H 0.10 -0.05 0.08 -0.55 8.43 8.02 1umsA20 GLY 208 HA2 -0.16 0.13 0.23 -0.51 4.01 3.70 1umsA20 GLY 208 HA3 -0.26 0.06 0.64 -0.51 4.01 3.94 1umsA20 LEU 209 H 0.17 0.05 0.12 -0.55 8.37 8.17 1umsA20 LEU 209 HA 0.27 0.35 0.77 -0.75 4.35 4.98 1umsA20 LEU 209 HB2 0.17 -0.13 0.20 -0.04 1.64 1.83 1umsA20 LEU 209 HB3 0.16 0.09 0.10 -0.04 1.64 1.94 1umsA20 LEU 209 HG 0.15 -0.07 -0.07 -0.04 1.64 1.61 1umsA20 LEU 209 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1umsA20 LEU 209 HD23 0.38 0.02 -0.06 -0.04 0.89 1.19 1umsA20 PHE 210 H 0.27 -0.14 -1.13 -0.55 8.34 6.78 1umsA20 PHE 210 HA 0.13 -0.07 0.17 -0.75 4.62 4.09 1umsA20 PHE 210 HB2 -0.00 0.06 -0.06 -0.04 3.15 3.10 1umsA20 PHE 210 HB3 0.10 0.15 -0.16 -0.04 3.06 3.11 1umsA20 PHE 210 HD2 -0.04 0.11 -0.14 -0.04 7.28 7.18 1umsA20 PHE 210 HE2 0.04 -0.00 -0.01 -0.04 7.38 7.36 1umsA20 PHE 210 HZ 0.06 -0.01 0.00 -0.04 7.32 7.33 1umsA20 HIS 211 H -0.49 0.03 0.06 -0.55 8.41 7.46 1umsA20 HIS 211 HA -0.02 -0.05 0.36 -0.75 4.63 4.17 1umsA20 HIS 211 HB2 -0.34 0.02 -0.02 -0.04 3.26 2.89 1umsA20 HIS 211 HB3 -0.05 0.03 -0.05 -0.04 3.20 3.10 1umsA20 HIS 211 HD2 -1.87 -0.02 0.06 -0.04 6.97 5.09 1umsA20 HIS 211 HE1 0.05 0.02 0.02 -0.04 7.75 7.79 1umsA20 SER 212 H 0.04 0.30 0.19 -0.55 8.46 8.45 1umsA20 SER 212 HA 0.07 0.17 0.42 -0.75 4.49 4.39 1umsA20 SER 212 HB2 0.11 0.23 -0.38 -0.04 3.95 3.87 1umsA20 SER 212 HB3 0.04 -0.27 -0.15 -0.04 3.93 3.51 1umsA20 ALA 213 H 0.01 0.34 0.04 -0.55 8.40 8.25 1umsA20 ALA 213 HA 0.01 -0.03 0.46 -0.75 4.34 4.02 1umsA20 ALA 213 HB3 0.03 0.06 -0.00 -0.04 1.41 1.45 1umsA20 ASN 214 H -0.04 0.12 -0.05 -0.55 8.53 8.01 1umsA20 ASN 214 HA -0.05 0.21 0.48 -0.75 4.76 4.65 1umsA20 ASN 214 HB2 -0.03 0.17 -0.17 -0.04 2.88 2.81 1umsA20 ASN 214 HB3 -0.05 -0.16 0.02 -0.04 2.79 2.55 1umsA20 ASN 214 HD21 -0.03 0.07 0.05 -0.04 7.03 7.08 1umsA20 ASN 214 HD22 -0.04 0.05 0.04 -0.04 7.74 7.76 1umsA20 THR 215 H -0.08 0.09 0.08 -0.55 8.28 7.82 1umsA20 THR 215 HA -0.14 0.16 0.34 -0.75 4.39 3.99 1umsA20 THR 215 HB -0.10 -0.12 0.17 -0.04 4.32 4.23 1umsA20 THR 215 HG23 -0.10 0.04 0.01 -0.04 1.22 1.12 1umsA20 GLU 216 H -0.15 0.12 -0.06 -0.55 8.60 7.97 1umsA20 GLU 216 HA -0.56 0.21 0.71 -0.75 4.29 3.90 1umsA20 GLU 216 HB2 -0.07 0.03 0.15 -0.04 2.09 2.16 1umsA20 GLU 216 HB3 -0.24 0.04 -0.21 -0.04 1.99 1.54 1umsA20 GLU 216 HG2 -0.11 -0.10 -0.01 -0.04 2.34 2.07 1umsA20 GLU 216 HG3 -0.09 -0.01 0.08 -0.04 2.34 2.28 1umsA20 ALA 217 H -0.08 0.14 -0.25 -0.55 8.40 7.66 1umsA20 ALA 217 HA -0.07 0.03 0.26 -0.75 4.34 3.80 1umsA20 ALA 217 HB3 -0.01 0.06 -0.00 -0.04 1.41 1.41 1umsA20 LEU 218 H -0.04 0.03 0.21 -0.55 8.37 8.01 1umsA20 LEU 218 HA -0.05 0.25 0.75 -0.75 4.35 4.54 1umsA20 LEU 218 HB2 -0.03 -0.19 0.13 -0.04 1.64 1.51 1umsA20 LEU 218 HB3 0.06 0.11 -0.07 -0.04 1.64 1.70 1umsA20 LEU 218 HG -0.00 0.04 0.08 -0.04 1.64 1.72 1umsA20 LEU 218 HD13 -0.47 0.01 -0.06 -0.04 0.93 0.36 1umsA20 LEU 218 HD23 0.22 -0.00 -0.10 -0.04 0.89 0.97 1umsA20 MET 219 H 0.02 -0.19 -0.55 -0.55 8.47 7.20 1umsA20 MET 219 HA 0.01 0.18 0.62 -0.75 4.52 4.58 1umsA20 MET 219 HB2 0.02 -0.12 -0.10 -0.04 2.15 1.90 1umsA20 MET 219 HB3 -0.05 0.13 0.04 -0.04 2.03 2.11 1umsA20 MET 219 HG2 0.06 -0.13 -0.19 -0.04 2.63 2.33 1umsA20 MET 219 HG3 0.04 0.18 -0.33 -0.04 2.56 2.41 1umsA20 MET 219 HE3 0.11 0.03 -0.30 -0.04 2.10 1.90 1umsA20 TYR 220 H 0.10 -0.02 -0.49 -0.55 8.29 7.33 1umsA20 TYR 220 HA -0.04 0.07 0.39 -0.75 4.56 4.22 1umsA20 TYR 220 HB2 -0.04 -0.08 0.05 -0.04 3.06 2.94 1umsA20 TYR 220 HB3 -0.06 0.08 -0.06 -0.04 2.98 2.90 1umsA20 TYR 220 HD2 -0.05 -0.00 0.03 -0.04 7.15 7.09 1umsA20 TYR 220 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 1umsA20 PRO 221 HA -1.21 0.06 -0.34 -0.51 4.44 2.43 1umsA20 PRO 221 HB2 -0.18 0.26 0.09 -0.04 2.28 2.41 1umsA20 PRO 221 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.97 1umsA20 PRO 221 HG2 -0.11 -0.03 -0.06 -0.04 2.03 1.79 1umsA20 PRO 221 HG3 -0.06 -0.07 0.00 -0.04 2.03 1.86 1umsA20 PRO 221 HD2 -0.03 0.28 -0.57 -0.04 3.68 3.31 1umsA20 PRO 221 HD3 0.11 0.25 -0.06 -0.04 3.65 3.91 1umsA20 LEU 222 H -0.16 0.31 0.08 -0.55 8.37 8.05 1umsA20 LEU 222 HA -0.11 0.07 0.31 -0.75 4.35 3.87 1umsA20 LEU 222 HB2 -0.11 0.26 0.24 -0.04 1.64 1.99 1umsA20 LEU 222 HB3 -0.07 0.02 -0.14 -0.04 1.64 1.41 1umsA20 LEU 222 HG -0.03 0.09 0.07 -0.04 1.64 1.73 1umsA20 LEU 222 HD13 0.09 -0.04 -0.05 -0.04 0.93 0.88 1umsA20 LEU 222 HD23 0.02 -0.02 0.16 -0.04 0.89 1.00 1umsA20 TYR 223 H 0.06 0.22 0.13 -0.55 8.29 8.15 1umsA20 TYR 223 HA 0.10 -0.06 0.45 -0.75 4.56 4.29 1umsA20 TYR 223 HB2 0.08 0.07 0.21 -0.04 3.06 3.38 1umsA20 TYR 223 HB3 0.08 0.10 0.07 -0.04 2.98 3.19 1umsA20 TYR 223 HD2 0.16 0.04 -0.05 -0.04 7.15 7.27 1umsA20 TYR 223 HE2 0.20 -0.11 0.09 -0.04 6.85 6.99 1umsA20 HIS 224 H 0.18 0.05 -0.42 -0.55 8.41 7.67 1umsA20 HIS 224 HA 0.06 0.03 0.46 -0.75 4.63 4.44 1umsA20 HIS 224 HB2 0.10 0.00 0.07 -0.04 3.26 3.39 1umsA20 HIS 224 HB3 -0.00 0.03 0.09 -0.04 3.20 3.27 1umsA20 HIS 224 HD2 0.00 -0.00 -0.02 -0.04 6.97 6.91 1umsA20 HIS 224 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70 1umsA20 SER 225 H -0.34 0.35 0.53 -0.55 8.46 8.46 1umsA20 SER 225 HA -0.12 -0.01 0.32 -0.75 4.49 3.92 1umsA20 SER 225 HB2 0.13 -0.13 0.12 -0.04 3.95 4.02 1umsA20 SER 225 HB3 -0.11 0.18 0.24 -0.04 3.93 4.20 1umsA20 LEU 226 H -0.10 0.19 0.25 -0.55 8.37 8.16 1umsA20 LEU 226 HA -0.02 0.09 0.38 -0.75 4.35 4.05 1umsA20 LEU 226 HB2 -0.14 0.08 -0.10 -0.04 1.64 1.44 1umsA20 LEU 226 HB3 0.02 0.06 0.12 -0.04 1.64 1.79 1umsA20 LEU 226 HG -0.05 0.04 0.11 -0.04 1.64 1.71 1umsA20 LEU 226 HD13 -0.28 -0.10 -0.08 -0.04 0.93 0.43 1umsA20 LEU 226 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1umsA20 THR 227 H -0.12 -0.22 -0.33 -0.55 8.28 7.07 1umsA20 THR 227 HA -0.03 0.16 0.71 -0.75 4.39 4.48 1umsA20 THR 227 HB -0.11 0.05 -0.07 -0.04 4.32 4.15 1umsA20 THR 227 HG23 -0.49 -0.10 -0.12 -0.04 1.22 0.47 1umsA20 ASP 228 H 0.11 -0.19 -0.17 -0.55 8.40 7.60 1umsA20 ASP 228 HA 0.07 -0.12 0.41 -0.75 4.63 4.23 1umsA20 ASP 228 HB2 -0.02 0.11 -0.27 -0.04 2.71 2.50 1umsA20 ASP 228 HB3 -0.01 0.00 0.15 -0.04 2.70 2.80 1umsA20 LEU 229 H -0.22 0.10 0.06 -0.55 8.37 7.76 1umsA20 LEU 229 HA -0.56 0.01 0.44 -0.75 4.35 3.49 1umsA20 LEU 229 HB2 -1.01 -0.09 0.11 -0.04 1.64 0.61 1umsA20 LEU 229 HB3 -0.98 0.03 0.14 -0.04 1.64 0.78 1umsA20 LEU 229 HG -0.16 -0.04 -0.39 -0.04 1.64 1.01 1umsA20 LEU 229 HD13 -0.25 -0.02 0.02 -0.04 0.93 0.64 1umsA20 LEU 229 HD23 -1.11 0.01 0.08 -0.04 0.89 -0.17 1umsA20 THR 230 H -0.07 0.62 0.13 -0.55 8.28 8.42 1umsA20 THR 230 HA -0.09 0.13 0.68 -0.75 4.39 4.35 1umsA20 THR 230 HB -0.07 -0.08 -0.14 -0.04 4.32 3.99 1umsA20 THR 230 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.09 1umsA20 ARG 231 H -0.01 -0.03 0.03 -0.55 8.46 7.90 1umsA20 ARG 231 HA 0.01 0.06 0.39 -0.75 4.34 4.05 1umsA20 ARG 231 HB2 0.00 0.15 0.11 -0.04 1.90 2.12 1umsA20 ARG 231 HB3 0.02 -0.01 0.06 -0.04 1.80 1.82 1umsA20 ARG 231 HG2 0.02 0.03 0.13 -0.04 1.67 1.81 1umsA20 ARG 231 HG3 0.02 0.02 0.07 -0.04 1.67 1.73 1umsA20 ARG 231 HD2 0.01 0.01 0.05 -0.04 3.22 3.24 1umsA20 ARG 231 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1umsA20 PHE 232 H 0.06 0.04 0.00 -0.55 8.34 7.89 1umsA20 PHE 232 HA -0.05 0.22 0.41 -0.75 4.62 4.45 1umsA20 PHE 232 HB2 -0.03 -0.05 0.07 -0.04 3.15 3.10 1umsA20 PHE 232 HB3 -0.06 0.06 -0.02 -0.04 3.06 3.00 1umsA20 PHE 232 HD2 -0.08 0.12 -0.42 -0.04 7.28 6.86 1umsA20 PHE 232 HE2 0.00 -0.09 -0.09 -0.04 7.38 7.16 1umsA20 PHE 232 HZ 0.17 -0.01 0.00 -0.04 7.32 7.43 1umsA20 ARG 233 H 0.25 -0.03 -0.11 -0.55 8.46 8.01 1umsA20 ARG 233 HA -0.01 0.03 0.28 -0.75 4.34 3.89 1umsA20 ARG 233 HB2 -0.01 0.25 0.37 -0.04 1.90 2.47 1umsA20 ARG 233 HB3 -0.06 -0.03 -0.13 -0.04 1.80 1.54 1umsA20 ARG 233 HG2 -0.09 -0.00 -0.11 -0.04 1.67 1.42 1umsA20 ARG 233 HG3 -0.05 -0.00 -0.07 -0.04 1.67 1.51 1umsA20 ARG 233 HD2 -0.03 0.06 -0.00 -0.04 3.22 3.21 1umsA20 ARG 233 HD3 -0.05 0.00 -0.02 -0.04 3.22 3.11 1umsA20 LEU 234 H -0.12 0.13 0.02 -0.55 8.37 7.86 1umsA20 LEU 234 HA -0.33 0.06 0.24 -0.75 4.35 3.56 1umsA20 LEU 234 HB2 -0.27 0.11 0.05 -0.04 1.64 1.49 1umsA20 LEU 234 HB3 -0.23 -0.15 0.14 -0.04 1.64 1.35 1umsA20 LEU 234 HG -0.03 -0.05 -0.01 -0.04 1.64 1.51 1umsA20 LEU 234 HD13 -0.48 0.02 -0.03 -0.04 0.93 0.40 1umsA20 LEU 234 HD23 -0.71 0.02 -0.03 -0.04 0.89 0.13 1umsA20 SER 235 H -0.11 0.13 0.14 -0.55 8.46 8.07 1umsA20 SER 235 HA -0.08 0.04 0.53 -0.75 4.49 4.23 1umsA20 SER 235 HB2 -0.00 -0.06 0.22 -0.04 3.95 4.06 1umsA20 SER 235 HB3 -0.01 0.06 0.08 -0.04 3.93 4.03 1umsA20 GLN 236 H -0.06 0.13 0.22 -0.55 8.47 8.20 1umsA20 GLN 236 HA -0.05 0.22 0.42 -0.75 4.36 4.19 1umsA20 GLN 236 HB2 -0.06 0.11 0.12 -0.04 2.15 2.28 1umsA20 GLN 236 HB3 -0.05 -0.15 0.11 -0.04 2.02 1.89 1umsA20 GLN 236 HG2 -0.04 0.02 -0.06 -0.04 2.40 2.29 1umsA20 GLN 236 HG3 -0.04 0.08 0.09 -0.04 2.39 2.48 1umsA20 GLN 236 HE21 -0.03 0.04 0.02 -0.04 6.97 6.96 1umsA20 GLN 236 HE22 -0.03 0.03 0.01 -0.04 7.69 7.65 1umsA20 ASP 237 H -0.02 -0.08 -0.30 -0.55 8.40 7.46 1umsA20 ASP 237 HA -0.02 0.31 0.79 -0.75 4.63 4.96 1umsA20 ASP 237 HB2 -0.01 -0.11 -0.04 -0.04 2.71 2.51 1umsA20 ASP 237 HB3 -0.02 0.18 0.01 -0.04 2.70 2.83 1umsA20 ASP 238 H 0.01 -0.21 -0.15 -0.55 8.40 7.51 1umsA20 ASP 238 HA 0.18 0.35 0.68 -0.75 4.63 5.09 1umsA20 ASP 238 HB2 0.07 -0.29 -0.04 -0.04 2.71 2.41 1umsA20 ASP 238 HB3 0.12 0.13 0.08 -0.04 2.70 3.00 1umsA20 ILE 239 H -0.02 -0.17 -0.46 -0.55 8.25 7.06 1umsA20 ILE 239 HA -0.06 0.04 0.52 -0.75 4.18 3.91 1umsA20 ILE 239 HB -0.05 -0.07 0.11 -0.04 1.89 1.84 1umsA20 ILE 239 HG12 -0.07 0.04 -0.06 -0.04 1.49 1.35 1umsA20 ILE 239 HG13 -0.11 -0.13 -0.09 -0.04 1.21 0.84 1umsA20 ILE 239 HG23 -0.05 0.04 -0.26 -0.04 0.93 0.62 1umsA20 ILE 239 HD13 -0.07 0.01 -0.23 -0.04 0.88 0.55 1umsA20 ASN 240 H -0.03 0.05 -0.57 -0.55 8.53 7.43 1umsA20 ASN 240 HA -0.08 0.09 0.18 -0.75 4.76 4.19 1umsA20 ASN 240 HB2 -0.04 -0.05 0.01 -0.04 2.88 2.77 1umsA20 ASN 240 HB3 -0.01 0.13 -0.26 -0.04 2.79 2.62 1umsA20 ASN 240 HD21 -0.11 0.06 -0.14 -0.04 7.03 6.79 1umsA20 ASN 240 HD22 -0.14 -0.01 -0.05 -0.04 7.74 7.50 1umsA20 GLY 241 H 0.05 0.12 -1.09 -0.55 8.43 6.96 1umsA20 GLY 241 HA2 0.09 0.18 0.59 -0.51 4.01 4.36 1umsA20 GLY 241 HA3 0.16 0.08 0.17 -0.51 4.01 3.91 1umsA20 ILE 242 H 0.01 0.39 0.06 -0.55 8.25 8.17 1umsA20 ILE 242 HA 0.09 -0.06 0.51 -0.75 4.18 3.97 1umsA20 ILE 242 HB -0.03 0.06 0.25 -0.04 1.89 2.13 1umsA20 ILE 242 HG12 -0.27 -0.06 0.06 -0.04 1.49 1.18 1umsA20 ILE 242 HG13 0.20 0.05 0.13 -0.04 1.21 1.55 1umsA20 ILE 242 HG23 -0.07 0.02 -0.14 -0.04 0.93 0.69 1umsA20 ILE 242 HD13 0.29 -0.02 0.01 -0.04 0.88 1.11 1umsA20 GLN 243 H -0.19 0.22 -1.01 -0.55 8.47 6.94 1umsA20 GLN 243 HA -1.62 0.19 0.57 -0.75 4.36 2.75 1umsA20 GLN 243 HB2 -0.31 -0.03 -0.17 -0.04 2.15 1.61 1umsA20 GLN 243 HB3 -0.31 0.20 -0.19 -0.04 2.02 1.67 1umsA20 GLN 243 HG2 -0.31 0.01 0.04 -0.04 2.40 2.10 1umsA20 GLN 243 HG3 -0.49 0.02 -0.01 -0.04 2.39 1.87 1umsA20 GLN 243 HE21 -0.10 0.08 -0.02 -0.04 6.97 6.90 1umsA20 GLN 243 HE22 -0.05 -0.06 -0.02 -0.04 7.69 7.51 1umsA20 SER 244 H -0.10 -0.23 -0.54 -0.55 8.46 7.05 1umsA20 SER 244 HA 0.07 0.21 0.75 -0.75 4.49 4.76 1umsA20 SER 244 HB2 0.16 -0.02 0.12 -0.04 3.95 4.16 1umsA20 SER 244 HB3 0.17 -0.15 0.19 -0.04 3.93 4.10 1umsA20 LEU 245 H 0.07 -0.02 0.13 -0.55 8.37 8.00 1umsA20 LEU 245 HA 0.14 0.14 0.56 -0.75 4.35 4.44 1umsA20 LEU 245 HB2 0.20 0.02 0.13 -0.04 1.64 1.95 1umsA20 LEU 245 HB3 0.18 0.08 0.05 -0.04 1.64 1.91 1umsA20 LEU 245 HG 0.34 -0.00 0.07 -0.04 1.64 2.00 1umsA20 LEU 245 HD13 0.31 0.00 0.00 -0.04 0.93 1.20 1umsA20 LEU 245 HD23 0.17 0.02 -0.10 -0.04 0.89 0.94 1umsA20 TYR 246 H 0.18 0.21 -0.10 -0.55 8.29 8.04 1umsA20 TYR 246 HA 0.03 0.03 0.18 -0.75 4.56 4.05 1umsA20 TYR 246 HB2 0.04 0.01 0.16 -0.04 3.06 3.23 1umsA20 TYR 246 HB3 0.06 0.17 0.20 -0.04 2.98 3.37 1umsA20 TYR 246 HD2 0.04 0.13 -0.34 -0.04 7.15 6.94 1umsA20 TYR 246 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.80 1umsA20 GLY 247 H 0.21 0.14 -1.52 -0.55 8.43 6.71 1umsA20 GLY 247 HA2 0.21 -0.07 0.25 -0.51 4.01 3.89 1umsA20 GLY 247 HA3 0.14 -0.05 0.25 -0.51 4.01 3.85 1umsA20 PRO 248 HA 0.05 0.03 -0.02 -0.51 4.44 3.99 1umsA20 PRO 248 HB2 0.03 0.00 0.01 -0.04 2.28 2.28 1umsA20 PRO 248 HB3 0.03 -0.02 -0.00 -0.04 2.02 1.99 1umsA20 PRO 248 HG2 0.05 -0.02 -0.20 -0.04 2.03 1.82 1umsA20 PRO 248 HG3 0.06 0.04 -0.10 -0.04 2.03 1.99 1umsA20 PRO 248 HD2 0.08 0.10 -0.25 -0.04 3.68 3.56 1umsA20 PRO 248 HD3 0.10 0.30 -0.09 -0.04 3.65 3.93