============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 5 1.040 29.367 38.570 9.303 -99.200 -91.000 TRP6 5 1.020 29.556 37.572 11.428 -99.200 -91.000 HIS 8 0.900 36.221 44.870 5.365 -99.200 -91.000 TYR 9 0.840 41.035 36.571 9.970 -99.200 -91.000 TYR 12 0.840 35.271 28.199 6.930 -99.200 -91.000 TYR 17 0.840 33.762 17.653 8.841 -99.200 -91.000 TYR 28 0.840 37.180 21.981 -3.810 -99.200 -91.000 PHE 34 1.000 32.334 30.730 4.812 -99.200 -91.000 TRP 37 1.040 28.837 34.330 -0.752 -99.200 -91.000 TRP6 37 1.020 27.253 35.610 -1.946 -99.200 -91.000 PHE 45 1.000 33.967 34.951 4.123 -99.200 -91.000 PHE 59 1.000 26.844 19.127 6.959 -99.200 -91.000 HIS 64 0.900 18.239 22.339 14.035 -99.200 -91.000 PHE 67 1.000 13.771 28.897 20.645 -99.200 -91.000 HIS 68 0.900 13.944 29.645 13.367 -99.200 -91.000 PHE 70 1.000 17.680 22.123 9.216 -99.200 -91.000 HIS 79 0.900 17.748 26.775 9.949 -99.200 -91.000 PHE 81 1.000 19.619 31.069 13.114 -99.200 -91.000 HIS 92 0.900 22.079 25.924 12.665 -99.200 -91.000 PHE 93 1.000 25.016 23.999 5.097 -99.200 -91.000 PHE 98 1.000 23.481 10.785 -0.895 -99.200 -91.000 TRP 99 1.040 23.658 17.560 3.081 -99.200 -91.000 TRP6 99 1.020 22.753 19.530 2.114 -99.200 -91.000 HIS 102 0.900 30.779 16.643 -9.066 -99.200 -91.000 PHE 109 1.000 30.252 26.017 -5.108 -99.200 -91.000 HIS 114 0.900 19.733 30.555 -0.774 -99.200 -91.000 HIS 118 0.900 19.378 33.624 3.502 -99.200 -91.000 HIS 124 0.900 15.006 33.648 0.655 -99.200 -91.000 PHE 133 1.000 13.805 32.395 -7.795 -99.200 -91.000 TYR 136 0.840 19.644 22.348 -5.062 -99.200 -91.000 TYR 138 0.840 24.407 20.178 -10.321 -99.200 -91.000 PHE 144 1.000 27.452 29.752 -8.146 -99.200 -91.000 TYR 158 0.840 29.611 42.494 4.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2woaA1 MET 105 HA -0.04 -0.04 0.21 -0.75 4.52 3.89 2woaA1 MET 105 HB2 -0.03 -0.08 0.03 -0.04 2.15 2.03 2woaA1 MET 105 HB3 -0.05 0.05 -0.10 -0.04 2.03 1.90 2woaA1 MET 105 HG2 -0.05 0.06 0.07 -0.04 2.63 2.67 2woaA1 MET 105 HG3 -0.03 0.00 0.05 -0.04 2.56 2.53 2woaA1 MET 105 HE3 -0.02 -0.02 0.00 -0.04 2.10 2.02 2woaA1 GLY 106 H -0.07 0.22 0.14 -0.55 8.43 8.17 2woaA1 GLY 106 HA2 -0.06 0.12 0.82 -0.51 4.01 4.38 2woaA1 GLY 106 HA3 -0.07 0.03 0.29 -0.51 4.01 3.75 2woaA1 PRO 107 HA -0.11 -0.05 0.36 -0.51 4.44 4.14 2woaA1 PRO 107 HB2 -0.19 0.14 -0.03 -0.04 2.28 2.15 2woaA1 PRO 107 HB3 -0.13 -0.05 0.11 -0.04 2.02 1.91 2woaA1 PRO 107 HG2 -0.12 0.04 0.11 -0.04 2.03 2.02 2woaA1 PRO 107 HG3 -0.10 -0.01 0.09 -0.04 2.03 1.96 2woaA1 PRO 107 HD2 -0.08 0.08 0.24 -0.04 3.68 3.88 2woaA1 PRO 107 HD3 -0.08 0.09 0.21 -0.04 3.65 3.83 2woaA1 VAL 108 H -0.11 0.13 0.22 -0.55 8.24 7.93 2woaA1 VAL 108 HA -0.08 0.28 0.79 -0.75 4.13 4.37 2woaA1 VAL 108 HB -0.22 0.02 0.18 -0.04 2.12 2.07 2woaA1 VAL 108 HG13 -0.25 0.08 -0.04 -0.04 0.97 0.73 2woaA1 VAL 108 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.80 2woaA1 TRP 109 H 0.46 0.24 0.18 -0.55 7.97 8.31 2woaA1 TRP 109 HA 0.10 -0.02 0.59 -0.75 4.62 4.53 2woaA1 TRP 109 HB2 0.21 0.07 0.18 -0.04 3.23 3.64 2woaA1 TRP 109 HB3 0.09 -0.04 0.10 -0.04 3.23 3.34 2woaA1 TRP 109 HD1 0.14 0.05 0.15 -0.04 7.22 7.52 2woaA1 TRP 109 HE1 0.08 0.38 0.03 -0.04 10.20 10.64 2woaA1 TRP 109 HE3 0.05 -0.10 0.07 -0.04 7.59 7.58 2woaA1 TRP 109 HZ2 0.08 0.05 -0.02 -0.04 7.44 7.50 2woaA1 TRP 109 HZ3 0.04 -0.05 0.05 -0.04 7.13 7.13 2woaA1 TRP 109 HH2 0.05 0.39 0.04 -0.04 7.19 7.64 2woaA1 ARG 110 H 0.28 0.08 0.16 -0.55 8.46 8.42 2woaA1 ARG 110 HA 0.13 0.26 0.76 -0.75 4.34 4.73 2woaA1 ARG 110 HB2 0.09 -0.06 0.10 -0.04 1.90 1.99 2woaA1 ARG 110 HB3 0.05 -0.03 0.19 -0.04 1.80 1.97 2woaA1 ARG 110 HG2 0.03 0.03 -0.03 -0.04 1.67 1.66 2woaA1 ARG 110 HG3 0.05 0.18 -0.05 -0.04 1.67 1.81 2woaA1 ARG 110 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2woaA1 ARG 110 HD3 0.03 -0.05 0.03 -0.04 3.22 3.19 2woaA1 LYS 111 H 0.24 0.28 -0.24 -0.55 8.42 8.14 2woaA1 LYS 111 HA -0.04 0.12 0.67 -0.75 4.32 4.32 2woaA1 LYS 111 HB2 0.05 -0.10 0.10 -0.04 1.87 1.88 2woaA1 LYS 111 HB3 0.07 0.05 -0.10 -0.04 1.79 1.77 2woaA1 LYS 111 HG2 0.18 -0.12 -0.03 -0.04 1.46 1.45 2woaA1 LYS 111 HG3 0.03 0.09 -0.31 -0.04 1.46 1.23 2woaA1 LYS 111 HD2 0.07 0.08 0.04 -0.04 1.69 1.84 2woaA1 LYS 111 HD3 0.10 -0.04 -0.03 -0.04 1.68 1.67 2woaA1 LYS 111 HE2 0.22 -0.04 0.01 -0.04 2.99 3.14 2woaA1 LYS 111 HE3 -0.07 0.04 0.07 -0.04 2.99 2.99 2woaA1 HIS 112 H -0.00 0.10 0.13 -0.55 8.41 8.09 2woaA1 HIS 112 HA -0.07 0.25 0.76 -0.75 4.63 4.82 2woaA1 HIS 112 HB2 0.01 -0.06 0.08 -0.04 3.26 3.26 2woaA1 HIS 112 HB3 -0.04 0.15 0.05 -0.04 3.20 3.32 2woaA1 HIS 112 HD2 0.08 0.09 -0.30 -0.04 6.97 6.80 2woaA1 HIS 112 HE1 0.06 -0.00 -0.02 -0.04 7.75 7.75 2woaA1 TYR 113 H 0.12 0.01 -0.02 -0.55 8.29 7.85 2woaA1 TYR 113 HA -0.15 0.23 0.90 -0.75 4.56 4.79 2woaA1 TYR 113 HB2 -0.05 -0.01 0.05 -0.04 3.06 3.01 2woaA1 TYR 113 HB3 -0.05 -0.05 0.14 -0.04 2.98 2.99 2woaA1 TYR 113 HD2 -0.07 -0.01 -0.08 -0.04 7.15 6.96 2woaA1 TYR 113 HE2 -0.05 -0.02 -0.12 -0.04 6.85 6.61 2woaA1 ILE 114 H -0.60 0.86 0.36 -0.55 8.25 8.32 2woaA1 ILE 114 HA -0.41 0.07 0.91 -0.75 4.18 4.00 2woaA1 ILE 114 HB -0.50 0.03 0.03 -0.04 1.89 1.41 2woaA1 ILE 114 HG12 -0.59 -0.03 -0.16 -0.04 1.49 0.67 2woaA1 ILE 114 HG13 -0.36 -0.11 -0.72 -0.04 1.21 -0.02 2woaA1 ILE 114 HG23 -0.64 0.00 -0.08 -0.04 0.93 0.18 2woaA1 ILE 114 HD13 -0.56 0.03 -0.06 -0.04 0.88 0.24 2woaA1 THR 115 H -0.31 0.11 0.25 -0.55 8.28 7.78 2woaA1 THR 115 HA -0.31 0.30 1.07 -0.75 4.39 4.70 2woaA1 THR 115 HB -0.16 0.07 0.06 -0.04 4.32 4.25 2woaA1 THR 115 HG23 -0.16 0.02 -0.09 -0.04 1.22 0.95 2woaA1 TYR 116 H -0.37 0.68 0.41 -0.55 8.29 8.46 2woaA1 TYR 116 HA -0.09 0.24 0.83 -0.75 4.56 4.79 2woaA1 TYR 116 HB2 -0.01 0.08 0.08 -0.04 3.06 3.17 2woaA1 TYR 116 HB3 -0.44 0.04 -0.11 -0.04 2.98 2.42 2woaA1 TYR 116 HD2 -0.36 0.01 -0.29 -0.04 7.15 6.47 2woaA1 TYR 116 HE2 -0.12 -0.00 -0.22 -0.04 6.85 6.46 2woaA1 ARG 117 H 0.13 0.59 0.34 -0.55 8.46 8.97 2woaA1 ARG 117 HA -0.08 0.21 0.93 -0.75 4.34 4.64 2woaA1 ARG 117 HB2 -0.04 0.01 -0.20 -0.04 1.90 1.64 2woaA1 ARG 117 HB3 0.03 -0.08 -0.02 -0.04 1.80 1.69 2woaA1 ARG 117 HG2 0.04 -0.02 -0.42 -0.04 1.67 1.23 2woaA1 ARG 117 HG3 0.01 0.16 0.03 -0.04 1.67 1.82 2woaA1 ARG 117 HD2 0.01 0.05 -0.37 -0.04 3.22 2.86 2woaA1 ARG 117 HD3 0.03 -0.08 -0.17 -0.04 3.22 2.96 2woaA1 ILE 118 H 0.05 0.21 0.14 -0.55 8.25 8.11 2woaA1 ILE 118 HA 0.02 0.11 0.89 -0.75 4.18 4.45 2woaA1 ILE 118 HB -0.02 -0.01 0.15 -0.04 1.89 1.98 2woaA1 ILE 118 HG12 0.06 0.04 -0.05 -0.04 1.49 1.50 2woaA1 ILE 118 HG13 0.20 -0.04 -0.07 -0.04 1.21 1.25 2woaA1 ILE 118 HG23 -0.58 -0.02 -0.10 -0.04 0.93 0.19 2woaA1 ILE 118 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.85 2woaA1 ASN 119 H 0.04 0.69 0.36 -0.55 8.53 9.08 2woaA1 ASN 119 HA 0.06 0.04 0.40 -0.75 4.76 4.50 2woaA1 ASN 119 HB2 0.07 -0.01 0.05 -0.04 2.88 2.94 2woaA1 ASN 119 HB3 0.06 -0.03 0.20 -0.04 2.79 2.97 2woaA1 ASN 119 HD21 0.06 -0.02 -0.07 -0.04 7.03 6.96 2woaA1 ASN 119 HD22 0.07 -0.05 -0.09 -0.04 7.74 7.63 2woaA1 ASN 120 H 0.04 0.25 0.12 -0.55 8.53 8.39 2woaA1 ASN 120 HA 0.20 0.16 0.58 -0.75 4.76 4.94 2woaA1 ASN 120 HB2 0.13 -0.04 0.14 -0.04 2.88 3.08 2woaA1 ASN 120 HB3 0.11 0.12 -0.10 -0.04 2.79 2.87 2woaA1 ASN 120 HD21 0.18 0.47 0.12 -0.04 7.03 7.76 2woaA1 ASN 120 HD22 0.13 0.01 -0.05 -0.04 7.74 7.79 2woaA1 TYR 121 H 0.23 0.21 0.14 -0.55 8.29 8.33 2woaA1 TYR 121 HA -0.08 0.14 1.01 -0.75 4.56 4.88 2woaA1 TYR 121 HB2 -0.03 -0.01 0.06 -0.04 3.06 3.03 2woaA1 TYR 121 HB3 -0.11 0.16 -0.06 -0.04 2.98 2.94 2woaA1 TYR 121 HD2 -0.01 -0.00 -0.10 -0.04 7.15 7.00 2woaA1 TYR 121 HE2 0.04 0.05 -0.04 -0.04 6.85 6.85 2woaA1 THR 122 H -1.06 0.09 0.15 -0.55 8.28 6.91 2woaA1 THR 122 HA -0.28 0.16 0.56 -0.75 4.39 4.08 2woaA1 THR 122 HB -1.21 0.06 0.12 -0.04 4.32 3.25 2woaA1 THR 122 HG23 -0.46 -0.03 0.02 -0.04 1.22 0.71 2woaA1 PRO 123 HA -0.00 0.16 0.64 -0.51 4.44 4.72 2woaA1 PRO 123 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 2woaA1 PRO 123 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2woaA1 PRO 123 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 2woaA1 PRO 123 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 2woaA1 PRO 123 HD2 0.00 0.08 0.28 -0.04 3.68 4.00 2woaA1 PRO 123 HD3 0.00 0.23 0.19 -0.04 3.65 4.02 2woaA1 ASP 124 H -0.01 0.01 -0.31 -0.55 8.40 7.54 2woaA1 ASP 124 HA 0.13 0.09 0.34 -0.75 4.63 4.43 2woaA1 ASP 124 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 2woaA1 ASP 124 HB3 -0.32 0.18 0.10 -0.04 2.70 2.62 2woaA1 MET 125 H -0.04 0.26 -0.25 -0.55 8.47 7.89 2woaA1 MET 125 HA -0.01 0.12 0.70 -0.75 4.52 4.58 2woaA1 MET 125 HB2 -0.02 0.00 -0.13 -0.04 2.15 1.96 2woaA1 MET 125 HB3 -0.00 -0.12 0.01 -0.04 2.03 1.88 2woaA1 MET 125 HG2 -0.04 -0.12 -0.13 -0.04 2.63 2.29 2woaA1 MET 125 HG3 -0.07 0.11 -0.69 -0.04 2.56 1.87 2woaA1 MET 125 HE3 0.03 -0.04 -0.33 -0.04 2.10 1.72 2woaA1 ASN 126 H 0.00 0.06 0.08 -0.55 8.53 8.13 2woaA1 ASN 126 HA -0.02 0.22 0.44 -0.75 4.76 4.64 2woaA1 ASN 126 HB2 -0.02 -0.03 0.18 -0.04 2.88 2.96 2woaA1 ASN 126 HB3 -0.01 0.11 0.12 -0.04 2.79 2.98 2woaA1 ASN 126 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 2woaA1 ASN 126 HD22 -0.01 0.10 0.04 -0.04 7.74 7.84 2woaA1 ARG 127 H -0.07 0.19 0.16 -0.55 8.46 8.18 2woaA1 ARG 127 HA -0.02 0.15 0.46 -0.75 4.34 4.17 2woaA1 ARG 127 HB2 -0.13 -0.04 0.16 -0.04 1.90 1.85 2woaA1 ARG 127 HB3 -0.20 0.05 -0.02 -0.04 1.80 1.59 2woaA1 ARG 127 HG2 -0.98 0.04 0.04 -0.04 1.67 0.74 2woaA1 ARG 127 HG3 -0.28 0.01 0.09 -0.04 1.67 1.45 2woaA1 ARG 127 HD2 -0.28 0.05 0.03 -0.04 3.22 2.97 2woaA1 ARG 127 HD3 -0.19 -0.02 0.04 -0.04 3.22 3.00 2woaA1 GLU 128 H -0.01 0.13 -0.04 -0.55 8.60 8.13 2woaA1 GLU 128 HA 0.05 0.11 0.38 -0.75 4.29 4.07 2woaA1 GLU 128 HB2 0.00 0.07 0.10 -0.04 2.09 2.22 2woaA1 GLU 128 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.94 2woaA1 GLU 128 HG2 -0.01 -0.01 -0.40 -0.04 2.34 1.88 2woaA1 GLU 128 HG3 0.01 0.05 -0.01 -0.04 2.34 2.34 2woaA1 ASP 129 H 0.03 0.08 -0.41 -0.55 8.40 7.55 2woaA1 ASP 129 HA 0.06 0.06 0.37 -0.75 4.63 4.37 2woaA1 ASP 129 HB2 0.02 0.09 -0.02 -0.04 2.71 2.76 2woaA1 ASP 129 HB3 0.03 -0.01 -0.04 -0.04 2.70 2.64 2woaA1 VAL 130 H 0.10 0.46 -0.17 -0.55 8.24 8.08 2woaA1 VAL 130 HA 0.03 0.01 0.50 -0.75 4.13 3.91 2woaA1 VAL 130 HB 0.32 0.10 0.16 -0.04 2.12 2.65 2woaA1 VAL 130 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.74 2woaA1 VAL 130 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 2woaA1 ASP 131 H 0.19 0.63 -0.06 -0.55 8.40 8.61 2woaA1 ASP 131 HA 0.17 0.03 0.27 -0.75 4.63 4.34 2woaA1 ASP 131 HB2 0.15 0.10 0.15 -0.04 2.71 3.07 2woaA1 ASP 131 HB3 0.16 -0.01 -0.02 -0.04 2.70 2.78 2woaA1 TYR 132 H 0.21 0.52 -0.15 -0.55 8.29 8.32 2woaA1 TYR 132 HA 0.05 0.03 0.42 -0.75 4.56 4.31 2woaA1 TYR 132 HB2 0.02 0.03 0.09 -0.04 3.06 3.16 2woaA1 TYR 132 HB3 0.00 0.00 0.13 -0.04 2.98 3.08 2woaA1 TYR 132 HD2 -0.03 0.00 -0.06 -0.04 7.15 7.02 2woaA1 TYR 132 HE2 -0.09 0.01 -0.03 -0.04 6.85 6.71 2woaA1 ALA 133 H 0.14 0.53 -0.11 -0.55 8.40 8.42 2woaA1 ALA 133 HA 0.02 -0.00 0.39 -0.75 4.34 3.99 2woaA1 ALA 133 HB3 0.06 -0.00 0.07 -0.04 1.41 1.49 2woaA1 ILE 134 H 0.01 0.50 -0.32 -0.55 8.25 7.88 2woaA1 ILE 134 HA -0.12 0.03 0.37 -0.75 4.18 3.71 2woaA1 ILE 134 HB 0.05 0.10 0.08 -0.04 1.89 2.08 2woaA1 ILE 134 HG12 -0.08 0.28 0.02 -0.04 1.49 1.67 2woaA1 ILE 134 HG13 -0.10 -0.04 -0.07 -0.04 1.21 0.96 2woaA1 ILE 134 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.59 2woaA1 ILE 134 HD13 -0.38 -0.02 -0.11 -0.04 0.88 0.32 2woaA1 ARG 135 H 0.05 0.67 0.05 -0.55 8.46 8.68 2woaA1 ARG 135 HA 0.12 0.02 0.39 -0.75 4.34 4.11 2woaA1 ARG 135 HB2 0.14 0.07 0.14 -0.04 1.90 2.20 2woaA1 ARG 135 HB3 -0.03 0.01 0.18 -0.04 1.80 1.92 2woaA1 ARG 135 HG2 0.04 0.00 -0.14 -0.04 1.67 1.53 2woaA1 ARG 135 HG3 0.14 -0.00 0.03 -0.04 1.67 1.80 2woaA1 ARG 135 HD2 0.08 0.01 -0.01 -0.04 3.22 3.26 2woaA1 ARG 135 HD3 0.11 -0.02 -0.01 -0.04 3.22 3.25 2woaA1 LYS 136 H -0.18 0.71 -0.11 -0.55 8.42 8.29 2woaA1 LYS 136 HA -0.09 0.02 0.37 -0.75 4.32 3.86 2woaA1 LYS 136 HB2 -0.34 0.08 0.10 -0.04 1.87 1.67 2woaA1 LYS 136 HB3 -0.33 -0.02 0.04 -0.04 1.79 1.43 2woaA1 LYS 136 HG2 -1.02 0.05 0.07 -0.04 1.46 0.52 2woaA1 LYS 136 HG3 -1.43 -0.07 -0.01 -0.04 1.46 -0.10 2woaA1 LYS 136 HD2 -0.20 0.01 -0.01 -0.04 1.69 1.44 2woaA1 LYS 136 HD3 -0.33 -0.03 -0.02 -0.04 1.68 1.27 2woaA1 LYS 136 HE2 -0.21 -0.04 -0.01 -0.04 2.99 2.69 2woaA1 LYS 136 HE3 -0.20 0.03 0.01 -0.04 2.99 2.79 2woaA1 ALA 137 H 0.02 0.34 -0.43 -0.55 8.40 7.79 2woaA1 ALA 137 HA -0.10 0.01 0.46 -0.75 4.34 3.95 2woaA1 ALA 137 HB3 -0.23 0.03 0.02 -0.04 1.41 1.19 2woaA1 PHE 138 H -0.03 0.52 -0.06 -0.55 8.34 8.22 2woaA1 PHE 138 HA -0.26 0.06 0.52 -0.75 4.62 4.18 2woaA1 PHE 138 HB2 -0.26 0.11 0.15 -0.04 3.15 3.11 2woaA1 PHE 138 HB3 -0.40 -0.04 -0.02 -0.04 3.06 2.56 2woaA1 PHE 138 HD2 -1.65 0.05 -0.10 -0.04 7.28 5.54 2woaA1 PHE 138 HE2 -0.69 0.00 -0.13 -0.04 7.38 6.52 2woaA1 PHE 138 HZ -0.24 0.04 -0.11 -0.04 7.32 6.96 2woaA1 GLN 139 H 0.09 0.47 -0.22 -0.55 8.47 8.27 2woaA1 GLN 139 HA 0.17 0.01 0.26 -0.75 4.36 4.05 2woaA1 GLN 139 HB2 0.06 0.03 0.08 -0.04 2.15 2.28 2woaA1 GLN 139 HB3 0.03 0.15 0.10 -0.04 2.02 2.27 2woaA1 GLN 139 HG2 0.05 -0.00 -0.06 -0.04 2.40 2.35 2woaA1 GLN 139 HG3 0.06 -0.01 0.02 -0.04 2.39 2.42 2woaA1 GLN 139 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 2woaA1 GLN 139 HE22 0.03 0.00 -0.02 -0.04 7.69 7.67 2woaA1 VAL 140 H -0.02 0.32 -0.40 -0.55 8.24 7.60 2woaA1 VAL 140 HA -0.06 0.03 0.41 -0.75 4.13 3.76 2woaA1 VAL 140 HB -0.41 0.20 0.12 -0.04 2.12 1.99 2woaA1 VAL 140 HG13 -0.67 -0.03 -0.17 -0.04 0.97 0.07 2woaA1 VAL 140 HG23 0.15 0.03 0.03 -0.04 0.95 1.12 2woaA1 TRP 141 H 0.09 0.39 -0.28 -0.55 7.97 7.62 2woaA1 TRP 141 HA 0.06 0.06 0.54 -0.75 4.62 4.52 2woaA1 TRP 141 HB2 0.07 0.11 0.08 -0.04 3.23 3.44 2woaA1 TRP 141 HB3 0.11 0.01 -0.05 -0.04 3.23 3.26 2woaA1 TRP 141 HD1 -0.29 0.09 0.02 -0.04 7.22 6.99 2woaA1 TRP 141 HE1 -0.20 0.17 0.11 -0.04 10.20 10.23 2woaA1 TRP 141 HE3 0.05 0.04 -0.03 -0.04 7.59 7.61 2woaA1 TRP 141 HZ2 -0.09 0.08 -0.08 -0.04 7.44 7.31 2woaA1 TRP 141 HZ3 0.02 0.03 -0.09 -0.04 7.13 7.06 2woaA1 TRP 141 HH2 -0.02 -0.14 -0.03 -0.04 7.19 6.96 2woaA1 SER 142 H 0.39 0.47 0.02 -0.55 8.46 8.79 2woaA1 SER 142 HA 0.18 0.10 0.49 -0.75 4.49 4.51 2woaA1 SER 142 HB2 0.12 0.17 0.12 -0.04 3.95 4.33 2woaA1 SER 142 HB3 0.50 -0.10 -0.01 -0.04 3.93 4.28 2woaA1 ASN 143 H 0.10 0.34 -0.44 -0.55 8.53 7.98 2woaA1 ASN 143 HA 0.05 0.06 0.57 -0.75 4.76 4.68 2woaA1 ASN 143 HB2 0.01 0.13 0.09 -0.04 2.88 3.07 2woaA1 ASN 143 HB3 0.01 -0.09 0.06 -0.04 2.79 2.73 2woaA1 ASN 143 HD21 0.02 -0.11 -0.03 -0.04 7.03 6.86 2woaA1 ASN 143 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.67 2woaA1 VAL 144 H 0.12 0.34 -0.46 -0.55 8.24 7.68 2woaA1 VAL 144 HA 0.05 0.22 1.07 -0.75 4.13 4.71 2woaA1 VAL 144 HB 0.07 -0.07 0.18 -0.04 2.12 2.26 2woaA1 VAL 144 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2woaA1 VAL 144 HG23 0.17 0.00 -0.00 -0.04 0.95 1.08 2woaA1 THR 145 H 0.08 0.33 -0.06 -0.55 8.28 8.08 2woaA1 THR 145 HA 0.07 0.34 0.69 -0.75 4.39 4.73 2woaA1 THR 145 HB 0.03 0.05 0.03 -0.04 4.32 4.39 2woaA1 THR 145 HG23 0.21 -0.00 -0.24 -0.04 1.22 1.14 2woaA1 PRO 146 HA -0.10 0.06 0.56 -0.51 4.44 4.45 2woaA1 PRO 146 HB2 -0.68 -0.08 0.03 -0.04 2.28 1.51 2woaA1 PRO 146 HB3 -0.14 -0.06 0.09 -0.04 2.02 1.86 2woaA1 PRO 146 HG2 -0.45 0.03 0.04 -0.04 2.03 1.61 2woaA1 PRO 146 HG3 -0.08 0.09 -0.01 -0.04 2.03 2.00 2woaA1 PRO 146 HD2 -0.05 0.03 0.04 -0.04 3.68 3.66 2woaA1 PRO 146 HD3 0.01 0.30 -0.32 -0.04 3.65 3.60 2woaA1 LEU 147 H -0.17 0.04 -0.43 -0.55 8.37 7.26 2woaA1 LEU 147 HA -0.30 0.11 0.48 -0.75 4.35 3.88 2woaA1 LEU 147 HB2 -0.22 -0.04 -0.06 -0.04 1.64 1.28 2woaA1 LEU 147 HB3 -0.76 0.00 -0.04 -0.04 1.64 0.80 2woaA1 LEU 147 HG -0.31 -0.02 -0.01 -0.04 1.64 1.25 2woaA1 LEU 147 HD13 -0.68 0.00 -0.05 -0.04 0.93 0.15 2woaA1 LEU 147 HD23 -0.32 0.01 -0.03 -0.04 0.89 0.51 2woaA1 LYS 148 H -0.36 0.75 0.41 -0.55 8.42 8.66 2woaA1 LYS 148 HA -0.18 0.13 0.87 -0.75 4.32 4.38 2woaA1 LYS 148 HB2 0.01 -0.05 0.16 -0.04 1.87 1.95 2woaA1 LYS 148 HB3 0.02 -0.05 -0.01 -0.04 1.79 1.71 2woaA1 LYS 148 HG2 -0.03 0.16 -0.16 -0.04 1.46 1.39 2woaA1 LYS 148 HG3 0.05 -0.09 -0.03 -0.04 1.46 1.35 2woaA1 LYS 148 HD2 0.02 -0.08 0.03 -0.04 1.69 1.61 2woaA1 LYS 148 HD3 -0.02 0.18 0.04 -0.04 1.68 1.84 2woaA1 LYS 148 HE2 0.02 -0.09 -0.02 -0.04 2.99 2.86 2woaA1 LYS 148 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 2woaA1 PHE 149 H -0.02 0.18 0.12 -0.55 8.34 8.07 2woaA1 PHE 149 HA -0.32 0.42 1.04 -0.75 4.62 5.00 2woaA1 PHE 149 HB2 -0.09 -0.05 0.05 -0.04 3.15 3.02 2woaA1 PHE 149 HB3 -0.52 -0.03 -0.06 -0.04 3.06 2.41 2woaA1 PHE 149 HD2 -0.16 0.00 -0.15 -0.04 7.28 6.93 2woaA1 PHE 149 HE2 0.00 0.02 -0.16 -0.04 7.38 7.21 2woaA1 PHE 149 HZ -0.04 0.05 -0.14 -0.04 7.32 7.16 2woaA1 SER 150 H -0.24 0.62 0.38 -0.55 8.46 8.67 2woaA1 SER 150 HA -0.05 0.12 0.88 -0.75 4.49 4.69 2woaA1 SER 150 HB2 -0.22 -0.03 -0.02 -0.04 3.95 3.65 2woaA1 SER 150 HB3 -0.04 0.03 -0.01 -0.04 3.93 3.87 2woaA1 LYS 151 H -0.23 0.13 0.16 -0.55 8.42 7.92 2woaA1 LYS 151 HA -1.14 0.28 0.73 -0.75 4.32 3.44 2woaA1 LYS 151 HB2 -0.51 -0.03 0.08 -0.04 1.87 1.37 2woaA1 LYS 151 HB3 -0.20 -0.04 0.15 -0.04 1.79 1.65 2woaA1 LYS 151 HG2 -0.18 0.04 -0.16 -0.04 1.46 1.11 2woaA1 LYS 151 HG3 -0.43 0.02 0.05 -0.04 1.46 1.06 2woaA1 LYS 151 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 2woaA1 LYS 151 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 2woaA1 LYS 151 HE2 0.09 -0.01 0.01 -0.04 2.99 3.03 2woaA1 LYS 151 HE3 0.15 -0.07 -0.01 -0.04 2.99 3.02 2woaA1 ILE 152 H -0.32 0.68 0.45 -0.55 8.25 8.52 2woaA1 ILE 152 HA -0.09 0.13 0.80 -0.75 4.18 4.27 2woaA1 ILE 152 HB -0.04 -0.03 0.14 -0.04 1.89 1.92 2woaA1 ILE 152 HG12 -0.12 0.02 -0.10 -0.04 1.49 1.26 2woaA1 ILE 152 HG13 -0.05 0.02 -0.31 -0.04 1.21 0.83 2woaA1 ILE 152 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.71 2woaA1 ILE 152 HD13 -0.04 0.00 -0.26 -0.04 0.88 0.55 2woaA1 ASN 153 H -0.03 0.09 0.17 -0.55 8.53 8.21 2woaA1 ASN 153 HA 0.00 0.22 0.94 -0.75 4.76 5.17 2woaA1 ASN 153 HB2 0.00 -0.01 0.03 -0.04 2.88 2.86 2woaA1 ASN 153 HB3 0.02 0.01 0.13 -0.04 2.79 2.92 2woaA1 ASN 153 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.92 2woaA1 ASN 153 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 2woaA1 THR 154 H -0.01 0.11 0.15 -0.55 8.28 7.99 2woaA1 THR 154 HA 0.01 0.23 0.80 -0.75 4.39 4.67 2woaA1 THR 154 HB 0.01 -0.03 0.09 -0.04 4.32 4.34 2woaA1 THR 154 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 2woaA1 GLY 155 H 0.01 0.08 0.07 -0.55 8.43 8.05 2woaA1 GLY 155 HA2 0.01 -0.01 0.32 -0.51 4.01 3.83 2woaA1 GLY 155 HA3 0.01 0.14 0.50 -0.51 4.01 4.15 2woaA1 MET 156 H 0.02 0.10 0.09 -0.55 8.47 8.13 2woaA1 MET 156 HA 0.03 0.08 0.61 -0.75 4.52 4.48 2woaA1 MET 156 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 2woaA1 MET 156 HB3 0.04 0.15 -0.02 -0.04 2.03 2.16 2woaA1 MET 156 HG2 0.03 -0.07 0.01 -0.04 2.63 2.55 2woaA1 MET 156 HG3 0.03 0.02 0.01 -0.04 2.56 2.58 2woaA1 MET 156 HE3 0.03 -0.01 -0.25 -0.04 2.10 1.82 2woaA1 ALA 157 H 0.03 0.11 0.03 -0.55 8.40 8.03 2woaA1 ALA 157 HA -0.01 0.12 0.57 -0.75 4.34 4.27 2woaA1 ALA 157 HB3 -0.00 0.01 -0.28 -0.04 1.41 1.10 2woaA1 ASP 158 H -0.07 0.11 0.12 -0.55 8.40 8.01 2woaA1 ASP 158 HA 0.13 0.07 0.50 -0.75 4.63 4.58 2woaA1 ASP 158 HB2 -0.36 0.16 0.25 -0.04 2.71 2.72 2woaA1 ASP 158 HB3 -0.76 0.07 0.06 -0.04 2.70 2.03 2woaA1 ILE 159 H 0.01 0.23 0.01 -0.55 8.25 7.95 2woaA1 ILE 159 HA 0.22 0.28 0.73 -0.75 4.18 4.65 2woaA1 ILE 159 HB 0.11 -0.05 0.16 -0.04 1.89 2.07 2woaA1 ILE 159 HG12 0.39 0.22 -0.07 -0.04 1.49 1.99 2woaA1 ILE 159 HG13 -0.18 -0.13 -0.32 -0.04 1.21 0.54 2woaA1 ILE 159 HG23 0.27 0.03 -0.20 -0.04 0.93 0.99 2woaA1 ILE 159 HD13 0.18 -0.01 -0.10 -0.04 0.88 0.90 2woaA1 LEU 160 H 0.16 0.27 0.01 -0.55 8.37 8.26 2woaA1 LEU 160 HA 0.12 0.15 0.90 -0.75 4.35 4.77 2woaA1 LEU 160 HB2 0.11 0.04 -0.01 -0.04 1.64 1.74 2woaA1 LEU 160 HB3 0.16 -0.01 0.09 -0.04 1.64 1.84 2woaA1 LEU 160 HG 0.12 -0.03 -0.25 -0.04 1.64 1.43 2woaA1 LEU 160 HD13 0.08 0.05 0.00 -0.04 0.93 1.02 2woaA1 LEU 160 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.87 2woaA1 VAL 161 H 0.13 0.73 0.46 -0.55 8.24 9.01 2woaA1 VAL 161 HA 0.16 0.30 1.03 -0.75 4.13 4.86 2woaA1 VAL 161 HB 0.05 -0.09 0.20 -0.04 2.12 2.23 2woaA1 VAL 161 HG13 -0.19 -0.01 -0.12 -0.04 0.97 0.60 2woaA1 VAL 161 HG23 0.15 0.02 -0.10 -0.04 0.95 0.97 2woaA1 VAL 162 H 0.16 0.75 0.40 -0.55 8.24 9.00 2woaA1 VAL 162 HA 0.02 0.05 1.03 -0.75 4.13 4.49 2woaA1 VAL 162 HB 0.12 0.04 -0.00 -0.04 2.12 2.23 2woaA1 VAL 162 HG13 -0.08 -0.02 -0.32 -0.04 0.97 0.51 2woaA1 VAL 162 HG23 0.09 -0.00 -0.25 -0.04 0.95 0.74 2woaA1 PHE 163 H 0.16 0.18 0.12 -0.55 8.34 8.25 2woaA1 PHE 163 HA 0.06 0.28 0.98 -0.75 4.62 5.20 2woaA1 PHE 163 HB2 -0.02 -0.02 -0.07 -0.04 3.15 3.00 2woaA1 PHE 163 HB3 0.03 0.01 -0.02 -0.04 3.06 3.03 2woaA1 PHE 163 HD2 -0.17 0.19 -0.08 -0.04 7.28 7.17 2woaA1 PHE 163 HE2 -1.04 0.03 -0.03 -0.04 7.38 6.29 2woaA1 PHE 163 HZ -0.75 -0.01 -0.04 -0.04 7.32 6.47 2woaA1 ALA 164 H 0.14 0.63 0.31 -0.55 8.40 8.94 2woaA1 ALA 164 HA 0.09 0.11 0.50 -0.75 4.34 4.29 2woaA1 ALA 164 HB3 -0.16 0.04 -0.10 -0.04 1.41 1.14 2woaA1 ARG 165 H 0.12 0.30 0.11 -0.55 8.46 8.43 2woaA1 ARG 165 HA 0.21 0.06 0.88 -0.75 4.34 4.73 2woaA1 ARG 165 HB2 0.10 -0.03 0.02 -0.04 1.90 1.96 2woaA1 ARG 165 HB3 0.10 -0.04 -0.12 -0.04 1.80 1.70 2woaA1 ARG 165 HG2 0.09 -0.00 -0.03 -0.04 1.67 1.69 2woaA1 ARG 165 HG3 0.10 0.06 -0.09 -0.04 1.67 1.70 2woaA1 ARG 165 HD2 0.06 0.04 -0.06 -0.04 3.22 3.22 2woaA1 ARG 165 HD3 0.07 0.00 -0.09 -0.04 3.22 3.16 2woaA1 GLY 166 H 0.24 -0.02 0.02 -0.55 8.43 8.13 2woaA1 GLY 166 HA2 0.20 0.31 0.23 -0.51 4.01 4.24 2woaA1 GLY 166 HA3 0.14 0.04 0.37 -0.51 4.01 4.05 2woaA1 ALA 167 H 0.10 0.13 0.19 -0.55 8.40 8.27 2woaA1 ALA 167 HA 0.03 -0.07 0.53 -0.75 4.34 4.07 2woaA1 ALA 167 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 2woaA1 HIS 168 H -0.37 -0.09 0.09 -0.55 8.41 7.50 2woaA1 HIS 168 HA -0.01 0.22 0.73 -0.75 4.63 4.82 2woaA1 HIS 168 HB2 -0.03 0.03 0.10 -0.04 3.26 3.32 2woaA1 HIS 168 HB3 0.04 0.13 -0.24 -0.04 3.20 3.08 2woaA1 HIS 168 HD2 -0.20 0.04 -0.18 -0.04 6.97 6.59 2woaA1 HIS 168 HE1 -0.74 0.19 -0.16 -0.04 7.75 6.99 2woaA1 GLY 169 H -0.24 -0.04 0.06 -0.55 8.43 7.67 2woaA1 GLY 169 HA2 -0.24 0.04 0.27 -0.51 4.01 3.57 2woaA1 GLY 169 HA3 -0.13 0.28 0.53 -0.51 4.01 4.17 2woaA1 ASP 170 H -0.38 -0.07 -0.11 -0.55 8.40 7.29 2woaA1 ASP 170 HA -0.11 0.37 1.03 -0.75 4.63 5.17 2woaA1 ASP 170 HB2 0.23 0.09 0.09 -0.04 2.71 3.07 2woaA1 ASP 170 HB3 0.08 0.09 -0.19 -0.04 2.70 2.64 2woaA1 PHE 171 H -0.49 0.00 -0.09 -0.55 8.34 7.21 2woaA1 PHE 171 HA -0.15 -0.01 0.29 -0.75 4.62 3.99 2woaA1 PHE 171 HB2 -0.25 0.28 0.03 -0.04 3.15 3.18 2woaA1 PHE 171 HB3 -0.24 0.00 0.14 -0.04 3.06 2.92 2woaA1 PHE 171 HD2 -0.05 0.07 -0.21 -0.04 7.28 7.05 2woaA1 PHE 171 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 2woaA1 PHE 171 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 2woaA1 HIS 172 H -0.06 -0.12 -0.77 -0.55 8.41 6.92 2woaA1 HIS 172 HA -0.02 0.25 0.81 -0.75 4.63 4.92 2woaA1 HIS 172 HB2 -0.18 -0.04 -0.06 -0.04 3.26 2.94 2woaA1 HIS 172 HB3 -0.24 0.03 0.02 -0.04 3.20 2.97 2woaA1 HIS 172 HD2 -0.10 -0.01 -0.03 -0.04 6.97 6.79 2woaA1 HIS 172 HE1 0.08 -0.01 -0.05 -0.04 7.75 7.72 2woaA1 ALA 173 H -0.03 0.11 -0.23 -0.55 8.40 7.71 2woaA1 ALA 173 HA 0.03 -0.02 0.17 -0.75 4.34 3.77 2woaA1 ALA 173 HB3 0.04 -0.01 -0.07 -0.04 1.41 1.33 2woaA1 PHE 174 H 0.28 0.58 0.00 -0.55 8.34 8.65 2woaA1 PHE 174 HA 0.15 0.20 0.56 -0.75 4.62 4.79 2woaA1 PHE 174 HB2 0.10 -0.07 0.06 -0.04 3.15 3.20 2woaA1 PHE 174 HB3 0.07 -0.11 0.14 -0.04 3.06 3.12 2woaA1 PHE 174 HD2 -0.06 0.00 -0.24 -0.04 7.28 6.94 2woaA1 PHE 174 HE2 -0.31 -0.02 -0.36 -0.04 7.38 6.65 2woaA1 PHE 174 HZ -0.48 0.10 -0.38 -0.04 7.32 6.52 2woaA1 ASP 175 H 0.24 0.28 0.11 -0.55 8.40 8.48 2woaA1 ASP 175 HA 0.12 0.17 0.83 -0.75 4.63 5.00 2woaA1 ASP 175 HB2 0.08 -0.01 0.11 -0.04 2.71 2.85 2woaA1 ASP 175 HB3 0.13 0.05 -0.16 -0.04 2.70 2.68 2woaA1 GLY 176 H 0.11 -0.12 -0.07 -0.55 8.43 7.80 2woaA1 GLY 176 HA2 0.03 -0.08 0.32 -0.51 4.01 3.78 2woaA1 GLY 176 HA3 0.03 0.13 0.48 -0.51 4.01 4.14 2woaA1 LYS 177 H -0.02 0.06 0.11 -0.55 8.42 8.03 2woaA1 LYS 177 HA -0.09 -0.01 0.17 -0.75 4.32 3.63 2woaA1 LYS 177 HB2 -0.05 0.05 0.15 -0.04 1.87 1.98 2woaA1 LYS 177 HB3 -0.05 -0.03 0.10 -0.04 1.79 1.77 2woaA1 LYS 177 HG2 -0.09 -0.03 -0.11 -0.04 1.46 1.19 2woaA1 LYS 177 HG3 -0.13 -0.03 0.09 -0.04 1.46 1.35 2woaA1 LYS 177 HD2 -0.07 0.06 0.06 -0.04 1.69 1.71 2woaA1 LYS 177 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.55 2woaA1 LYS 177 HE2 -0.08 -0.06 0.06 -0.04 2.99 2.87 2woaA1 LYS 177 HE3 -0.09 -0.00 0.02 -0.04 2.99 2.88 2woaA1 GLY 178 H -0.12 0.03 0.11 -0.55 8.43 7.91 2woaA1 GLY 178 HA2 -0.10 -0.03 0.28 -0.51 4.01 3.65 2woaA1 GLY 178 HA3 -0.05 0.10 0.65 -0.51 4.01 4.19 2woaA1 GLY 179 H -0.03 0.05 0.09 -0.55 8.43 8.00 2woaA1 GLY 179 HA2 0.01 -0.00 0.30 -0.51 4.01 3.80 2woaA1 GLY 179 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 2woaA1 ILE 180 H 0.07 0.08 0.16 -0.55 8.25 8.01 2woaA1 ILE 180 HA 0.06 0.04 0.55 -0.75 4.18 4.09 2woaA1 ILE 180 HB 0.24 -0.07 0.13 -0.04 1.89 2.16 2woaA1 ILE 180 HG12 0.11 -0.06 0.11 -0.04 1.49 1.61 2woaA1 ILE 180 HG13 0.17 0.05 0.02 -0.04 1.21 1.42 2woaA1 ILE 180 HG23 0.27 -0.00 -0.12 -0.04 0.93 1.04 2woaA1 ILE 180 HD13 0.08 0.02 0.02 -0.04 0.88 0.96 2woaA1 LEU 181 H 0.03 0.15 0.25 -0.55 8.37 8.26 2woaA1 LEU 181 HA -0.07 0.14 0.70 -0.75 4.35 4.36 2woaA1 LEU 181 HB2 0.10 0.04 0.08 -0.04 1.64 1.81 2woaA1 LEU 181 HB3 0.05 -0.08 0.08 -0.04 1.64 1.66 2woaA1 LEU 181 HG -0.04 0.11 0.11 -0.04 1.64 1.78 2woaA1 LEU 181 HD13 -0.21 -0.02 0.02 -0.04 0.93 0.68 2woaA1 LEU 181 HD23 -0.20 0.01 -0.18 -0.04 0.89 0.48 2woaA1 ALA 182 H 0.08 0.28 0.15 -0.55 8.40 8.36 2woaA1 ALA 182 HA -0.11 0.05 0.59 -0.75 4.34 4.11 2woaA1 ALA 182 HB3 -0.27 0.05 -0.01 -0.04 1.41 1.13 2woaA1 HIS 183 H -0.16 0.68 0.39 -0.55 8.41 8.78 2woaA1 HIS 183 HA -0.06 0.12 0.41 -0.75 4.63 4.35 2woaA1 HIS 183 HB2 -0.29 0.03 0.15 -0.04 3.26 3.10 2woaA1 HIS 183 HB3 -0.01 0.09 0.03 -0.04 3.20 3.27 2woaA1 HIS 183 HD2 -0.02 0.01 -0.17 -0.04 6.97 6.75 2woaA1 HIS 183 HE1 0.50 -0.08 -0.16 -0.04 7.75 7.98 2woaA1 ALA 184 H -0.27 0.30 0.20 -0.55 8.40 8.08 2woaA1 ALA 184 HA -0.14 0.20 0.88 -0.75 4.34 4.53 2woaA1 ALA 184 HB3 -0.04 0.01 -0.11 -0.04 1.41 1.23 2woaA1 PHE 185 H 0.16 0.65 0.16 -0.55 8.34 8.75 2woaA1 PHE 185 HA -0.17 0.08 0.82 -0.75 4.62 4.60 2woaA1 PHE 185 HB2 -0.07 0.05 0.10 -0.04 3.15 3.18 2woaA1 PHE 185 HB3 -0.10 0.01 -0.03 -0.04 3.06 2.90 2woaA1 PHE 185 HD2 -0.18 0.11 -0.04 -0.04 7.28 7.12 2woaA1 PHE 185 HE2 -0.16 -0.02 -0.11 -0.04 7.38 7.04 2woaA1 PHE 185 HZ -0.06 -0.04 -0.09 -0.04 7.32 7.08 2woaA1 GLY 186 H -0.06 0.04 0.09 -0.55 8.43 7.96 2woaA1 GLY 186 HA2 -0.05 0.33 0.39 -0.51 4.01 4.18 2woaA1 GLY 186 HA3 -0.10 0.03 0.30 -0.51 4.01 3.73 2woaA1 PRO 187 HA -1.12 0.04 0.29 -0.51 4.44 3.15 2woaA1 PRO 187 HB2 -0.54 -0.06 -0.36 -0.04 2.28 1.28 2woaA1 PRO 187 HB3 -1.63 -0.05 -0.22 -0.04 2.02 0.07 2woaA1 PRO 187 HG2 -0.26 0.16 -0.18 -0.04 2.03 1.70 2woaA1 PRO 187 HG3 -0.59 0.18 -0.03 -0.04 2.03 1.55 2woaA1 PRO 187 HD2 -0.20 0.12 0.01 -0.04 3.68 3.57 2woaA1 PRO 187 HD3 -0.11 0.15 -0.15 -0.04 3.65 3.50 2woaA1 GLY 188 H -0.65 0.43 0.14 -0.55 8.43 7.81 2woaA1 GLY 188 HA2 -0.20 0.02 0.32 -0.51 4.01 3.64 2woaA1 GLY 188 HA3 -0.16 0.05 0.40 -0.51 4.01 3.80 2woaA1 SER 189 H -0.06 0.11 0.17 -0.55 8.46 8.13 2woaA1 SER 189 HA 0.04 0.33 0.98 -0.75 4.49 5.09 2woaA1 SER 189 HB2 0.03 -0.03 0.14 -0.04 3.95 4.05 2woaA1 SER 189 HB3 0.01 0.03 0.04 -0.04 3.93 3.98 2woaA1 GLY 190 H 0.04 0.19 0.14 -0.55 8.43 8.25 2woaA1 GLY 190 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 2woaA1 GLY 190 HA3 -0.01 0.02 0.58 -0.51 4.01 4.09 2woaA1 ILE 191 H -0.08 0.15 0.20 -0.55 8.25 7.97 2woaA1 ILE 191 HA -0.06 0.10 0.42 -0.75 4.18 3.89 2woaA1 ILE 191 HB -0.17 -0.05 0.08 -0.04 1.89 1.71 2woaA1 ILE 191 HG12 -0.39 0.00 0.06 -0.04 1.49 1.12 2woaA1 ILE 191 HG13 -0.09 -0.01 -0.01 -0.04 1.21 1.06 2woaA1 ILE 191 HG23 -0.51 0.00 -0.12 -0.04 0.93 0.26 2woaA1 ILE 191 HD13 -0.51 -0.00 -0.06 -0.04 0.88 0.27 2woaA1 GLY 192 H -0.06 0.15 -0.58 -0.55 8.43 7.40 2woaA1 GLY 192 HA2 -0.01 0.03 0.18 -0.51 4.01 3.70 2woaA1 GLY 192 HA3 -0.07 -0.10 -0.03 -0.51 4.01 3.30 2woaA1 GLY 193 H 0.10 0.40 -0.09 -0.55 8.43 8.29 2woaA1 GLY 193 HA2 0.31 0.16 0.36 -0.51 4.01 4.32 2woaA1 GLY 193 HA3 0.63 0.07 0.53 -0.51 4.01 4.73 2woaA1 ASP 194 H 0.14 0.54 -0.13 -0.55 8.40 8.40 2woaA1 ASP 194 HA 0.16 -0.00 0.56 -0.75 4.63 4.59 2woaA1 ASP 194 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 2woaA1 ASP 194 HB3 0.16 -0.01 0.08 -0.04 2.70 2.89 2woaA1 ALA 195 H 0.12 0.54 0.34 -0.55 8.40 8.85 2woaA1 ALA 195 HA -0.11 0.19 1.03 -0.75 4.34 4.70 2woaA1 ALA 195 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 2woaA1 HIS 196 H -0.16 0.86 0.38 -0.55 8.41 8.95 2woaA1 HIS 196 HA -0.01 0.24 1.09 -0.75 4.63 5.19 2woaA1 HIS 196 HB2 -0.11 -0.01 0.05 -0.04 3.26 3.16 2woaA1 HIS 196 HB3 0.10 -0.04 -0.09 -0.04 3.20 3.13 2woaA1 HIS 196 HD2 0.12 0.12 -0.42 -0.04 6.97 6.74 2woaA1 HIS 196 HE1 0.24 -0.02 -0.14 -0.04 7.75 7.79 2woaA1 PHE 197 H 0.05 0.77 0.43 -0.55 8.34 9.05 2woaA1 PHE 197 HA -0.14 0.18 1.08 -0.75 4.62 4.99 2woaA1 PHE 197 HB2 -1.07 -0.06 0.10 -0.04 3.15 2.08 2woaA1 PHE 197 HB3 -0.77 0.03 -0.00 -0.04 3.06 2.27 2woaA1 PHE 197 HD2 -0.68 0.09 -0.09 -0.04 7.28 6.55 2woaA1 PHE 197 HE2 -0.27 0.01 -0.24 -0.04 7.38 6.84 2woaA1 PHE 197 HZ -0.25 0.02 -0.11 -0.04 7.32 6.93 2woaA1 ASP 198 H -0.19 0.75 0.29 -0.55 8.40 8.70 2woaA1 ASP 198 HA -0.84 0.22 0.60 -0.75 4.63 3.86 2woaA1 ASP 198 HB2 -1.26 0.06 -0.04 -0.04 2.71 1.43 2woaA1 ASP 198 HB3 -0.25 0.03 0.26 -0.04 2.70 2.70 2woaA1 GLU 199 H 0.10 0.73 0.37 -0.55 8.60 9.26 2woaA1 GLU 199 HA 0.49 0.04 0.35 -0.75 4.29 4.42 2woaA1 GLU 199 HB2 0.23 -0.02 -0.09 -0.04 2.09 2.16 2woaA1 GLU 199 HB3 0.14 -0.07 -0.23 -0.04 1.99 1.79 2woaA1 GLU 199 HG2 0.11 0.01 -0.09 -0.04 2.34 2.34 2woaA1 GLU 199 HG3 0.13 0.03 -0.04 -0.04 2.34 2.41 2woaA1 ASP 200 H 0.02 -0.02 -0.45 -0.55 8.40 7.41 2woaA1 ASP 200 HA 0.02 0.12 0.47 -0.75 4.63 4.49 2woaA1 ASP 200 HB2 -0.02 0.02 -0.14 -0.04 2.71 2.53 2woaA1 ASP 200 HB3 -0.02 -0.05 -0.04 -0.04 2.70 2.55 2woaA1 GLU 201 H -0.11 0.58 -0.24 -0.55 8.60 8.28 2woaA1 GLU 201 HA -0.29 0.00 0.65 -0.75 4.29 3.89 2woaA1 GLU 201 HB2 -1.70 0.00 -0.11 -0.04 2.09 0.24 2woaA1 GLU 201 HB3 -0.88 -0.10 0.07 -0.04 1.99 1.03 2woaA1 GLU 201 HG2 -0.18 0.28 0.19 -0.04 2.34 2.59 2woaA1 GLU 201 HG3 -0.45 -0.02 0.12 -0.04 2.34 1.94 2woaA1 PHE 202 H -0.29 0.10 0.12 -0.55 8.34 7.72 2woaA1 PHE 202 HA -0.21 0.18 0.85 -0.75 4.62 4.69 2woaA1 PHE 202 HB2 -0.15 0.07 0.02 -0.04 3.15 3.05 2woaA1 PHE 202 HB3 -0.19 -0.08 0.16 -0.04 3.06 2.91 2woaA1 PHE 202 HD2 -0.07 0.01 -0.06 -0.04 7.28 7.12 2woaA1 PHE 202 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 2woaA1 PHE 202 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2woaA1 TRP 203 H -0.20 0.18 0.05 -0.55 7.97 7.45 2woaA1 TRP 203 HA -0.14 0.35 0.67 -0.75 4.62 4.75 2woaA1 TRP 203 HB2 -0.19 -0.09 0.05 -0.04 3.23 2.96 2woaA1 TRP 203 HB3 -0.09 -0.03 -0.05 -0.04 3.23 3.03 2woaA1 TRP 203 HD1 -0.06 -0.03 -0.00 -0.04 7.22 7.08 2woaA1 TRP 203 HE1 0.17 0.10 -0.33 -0.04 10.20 10.10 2woaA1 TRP 203 HE3 0.02 0.07 -0.23 -0.04 7.59 7.40 2woaA1 TRP 203 HZ2 0.03 0.09 0.02 -0.04 7.44 7.54 2woaA1 TRP 203 HZ3 0.09 0.03 -0.24 -0.04 7.13 6.96 2woaA1 TRP 203 HH2 0.08 0.02 -0.09 -0.04 7.19 7.17 2woaA1 THR 204 H 0.09 0.52 0.18 -0.55 8.28 8.53 2woaA1 THR 204 HA -0.13 0.26 0.84 -0.75 4.39 4.61 2woaA1 THR 204 HB -0.01 -0.23 -0.01 -0.04 4.32 4.02 2woaA1 THR 204 HG23 -0.30 0.05 -0.44 -0.04 1.22 0.49 2woaA1 THR 205 H 0.01 0.18 0.14 -0.55 8.28 8.06 2woaA1 THR 205 HA -0.03 0.10 0.62 -0.75 4.39 4.33 2woaA1 THR 205 HB -0.17 0.05 0.08 -0.04 4.32 4.24 2woaA1 THR 205 HG23 0.01 0.02 0.05 -0.04 1.22 1.25 2woaA1 HIS 206 H 0.10 -0.06 -0.14 -0.55 8.41 7.76 2woaA1 HIS 206 HA 0.24 0.25 0.75 -0.75 4.63 5.12 2woaA1 HIS 206 HB2 0.03 -0.01 0.10 -0.04 3.26 3.34 2woaA1 HIS 206 HB3 0.06 -0.06 0.20 -0.04 3.20 3.37 2woaA1 HIS 206 HD2 0.15 -0.07 0.07 -0.04 6.97 7.08 2woaA1 HIS 206 HE1 0.01 0.03 -0.05 -0.04 7.75 7.69 2woaA1 SER 207 H -0.05 0.18 0.08 -0.55 8.46 8.13 2woaA1 SER 207 HA -0.35 0.24 0.67 -0.75 4.49 4.30 2woaA1 SER 207 HB2 -0.58 0.10 0.16 -0.04 3.95 3.58 2woaA1 SER 207 HB3 -2.30 -0.03 0.02 -0.04 3.93 1.59 2woaA1 GLY 208 H 0.01 -0.06 -0.35 -0.55 8.43 7.48 2woaA1 GLY 208 HA2 0.01 0.09 0.33 -0.51 4.01 3.93 2woaA1 GLY 208 HA3 0.07 -0.02 0.23 -0.51 4.01 3.78 2woaA1 GLY 209 H -0.00 0.01 -0.67 -0.55 8.43 7.21 2woaA1 GLY 209 HA2 -0.00 0.13 0.44 -0.51 4.01 4.07 2woaA1 GLY 209 HA3 0.06 0.04 0.29 -0.51 4.01 3.89 2woaA1 THR 210 H -0.25 0.58 0.21 -0.55 8.28 8.27 2woaA1 THR 210 HA -0.28 0.12 0.75 -0.75 4.39 4.22 2woaA1 THR 210 HB -1.00 0.01 0.03 -0.04 4.32 3.31 2woaA1 THR 210 HG23 -0.39 0.02 -0.12 -0.04 1.22 0.69 2woaA1 ASN 211 H 0.38 0.19 0.14 -0.55 8.53 8.69 2woaA1 ASN 211 HA 0.25 0.15 0.48 -0.75 4.76 4.89 2woaA1 ASN 211 HB2 0.53 0.11 0.08 -0.04 2.88 3.55 2woaA1 ASN 211 HB3 0.43 -0.06 0.13 -0.04 2.79 3.26 2woaA1 ASN 211 HD21 0.16 0.15 -0.11 -0.04 7.03 7.19 2woaA1 ASN 211 HD22 0.30 0.25 -0.23 -0.04 7.74 8.03 2woaA1 LEU 212 H 0.26 0.47 0.30 -0.55 8.37 8.85 2woaA1 LEU 212 HA 0.22 0.13 0.45 -0.75 4.35 4.40 2woaA1 LEU 212 HB2 0.13 0.00 0.05 -0.04 1.64 1.79 2woaA1 LEU 212 HB3 0.06 -0.00 0.09 -0.04 1.64 1.74 2woaA1 LEU 212 HG -0.23 0.01 -0.30 -0.04 1.64 1.08 2woaA1 LEU 212 HD13 -1.10 0.00 -0.04 -0.04 0.93 -0.25 2woaA1 LEU 212 HD23 -0.14 0.01 -0.04 -0.04 0.89 0.68 2woaA1 PHE 213 H 0.20 0.14 0.01 -0.55 8.34 8.14 2woaA1 PHE 213 HA -0.12 0.19 0.39 -0.75 4.62 4.33 2woaA1 PHE 213 HB2 -0.08 0.01 0.16 -0.04 3.15 3.20 2woaA1 PHE 213 HB3 -0.07 -0.08 0.14 -0.04 3.06 3.01 2woaA1 PHE 213 HD2 -0.20 0.05 -0.01 -0.04 7.28 7.08 2woaA1 PHE 213 HE2 -0.30 0.08 -0.26 -0.04 7.38 6.86 2woaA1 PHE 213 HZ -0.09 0.08 -0.07 -0.04 7.32 7.20 2woaA1 LEU 214 H 0.05 0.04 -0.25 -0.55 8.37 7.67 2woaA1 LEU 214 HA -0.79 0.09 0.28 -0.75 4.35 3.18 2woaA1 LEU 214 HB2 0.04 -0.02 0.06 -0.04 1.64 1.67 2woaA1 LEU 214 HB3 -0.23 0.11 -0.01 -0.04 1.64 1.47 2woaA1 LEU 214 HG -0.01 -0.10 0.03 -0.04 1.64 1.51 2woaA1 LEU 214 HD13 -0.23 0.08 0.10 -0.04 0.93 0.85 2woaA1 LEU 214 HD23 -0.60 0.04 -0.04 -0.04 0.89 0.24 2woaA1 THR 215 H 0.19 0.32 -0.24 -0.55 8.28 8.01 2woaA1 THR 215 HA 0.18 0.05 0.34 -0.75 4.39 4.21 2woaA1 THR 215 HB 0.38 0.05 0.07 -0.04 4.32 4.78 2woaA1 THR 215 HG23 0.36 -0.01 -0.12 -0.04 1.22 1.41 2woaA1 ALA 216 H 0.00 0.72 -0.23 -0.55 8.40 8.34 2woaA1 ALA 216 HA 0.25 -0.02 0.31 -0.75 4.34 4.12 2woaA1 ALA 216 HB3 -0.16 -0.00 0.01 -0.04 1.41 1.22 2woaA1 VAL 217 H -0.33 0.63 -0.07 -0.55 8.24 7.92 2woaA1 VAL 217 HA 0.00 0.05 0.39 -0.75 4.13 3.81 2woaA1 VAL 217 HB -0.44 0.12 0.12 -0.04 2.12 1.87 2woaA1 VAL 217 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.55 2woaA1 VAL 217 HG23 -0.91 0.06 0.05 -0.04 0.95 0.12 2woaA1 HIS 218 H 0.08 0.44 -0.26 -0.55 8.41 8.12 2woaA1 HIS 218 HA 0.09 -0.02 0.30 -0.75 4.63 4.25 2woaA1 HIS 218 HB2 0.03 0.04 0.07 -0.04 3.26 3.36 2woaA1 HIS 218 HB3 0.04 0.10 0.12 -0.04 3.20 3.41 2woaA1 HIS 218 HD2 0.10 -0.06 -0.32 -0.04 6.97 6.64 2woaA1 HIS 218 HE1 0.13 0.11 -0.38 -0.04 7.75 7.57 2woaA1 GLU 219 H 0.10 0.49 -0.13 -0.55 8.60 8.51 2woaA1 GLU 219 HA 0.07 0.03 0.30 -0.75 4.29 3.94 2woaA1 GLU 219 HB2 -0.09 0.03 0.01 -0.04 2.09 2.00 2woaA1 GLU 219 HB3 -0.17 -0.04 -0.13 -0.04 1.99 1.61 2woaA1 GLU 219 HG2 0.01 0.32 -0.04 -0.04 2.34 2.59 2woaA1 GLU 219 HG3 -0.61 -0.07 -0.17 -0.04 2.34 1.45 2woaA1 ILE 220 H -0.10 0.79 -0.08 -0.55 8.25 8.31 2woaA1 ILE 220 HA -0.23 0.03 0.42 -0.75 4.18 3.65 2woaA1 ILE 220 HB -0.15 0.10 0.03 -0.04 1.89 1.83 2woaA1 ILE 220 HG12 -0.99 -0.01 -0.07 -0.04 1.49 0.37 2woaA1 ILE 220 HG13 -0.37 -0.03 -0.05 -0.04 1.21 0.72 2woaA1 ILE 220 HG23 -0.63 -0.01 -0.16 -0.04 0.93 0.09 2woaA1 ILE 220 HD13 -1.11 -0.03 -0.25 -0.04 0.88 -0.56 2woaA1 GLY 221 H -0.18 0.52 -0.32 -0.55 8.43 7.90 2woaA1 GLY 221 HA2 -1.20 -0.02 0.36 -0.51 4.01 2.65 2woaA1 GLY 221 HA3 -0.52 0.06 0.25 -0.51 4.01 3.30 2woaA1 HIS 222 H -0.30 0.31 -0.28 -0.55 8.41 7.60 2woaA1 HIS 222 HA -0.19 0.30 0.46 -0.75 4.63 4.44 2woaA1 HIS 222 HB2 -0.15 0.12 0.09 -0.04 3.26 3.29 2woaA1 HIS 222 HB3 -0.16 -0.03 -0.20 -0.04 3.20 2.76 2woaA1 HIS 222 HD2 -0.01 -0.11 -0.08 -0.04 6.97 6.73 2woaA1 HIS 222 HE1 -0.67 -0.17 -0.12 -0.04 7.75 6.75 2woaA1 SER 223 H -0.03 0.45 -0.14 -0.55 8.46 8.19 2woaA1 SER 223 HA 0.11 0.19 0.26 -0.75 4.49 4.29 2woaA1 SER 223 HB2 0.06 -0.03 0.05 -0.04 3.95 3.99 2woaA1 SER 223 HB3 0.29 0.03 0.12 -0.04 3.93 4.32 2woaA1 LEU 224 H -0.08 0.41 -0.50 -0.55 8.37 7.65 2woaA1 LEU 224 HA 0.53 0.04 0.68 -0.75 4.35 4.84 2woaA1 LEU 224 HB2 -0.25 0.03 0.08 -0.04 1.64 1.47 2woaA1 LEU 224 HB3 0.16 -0.05 0.09 -0.04 1.64 1.79 2woaA1 LEU 224 HG -0.22 0.24 -0.09 -0.04 1.64 1.53 2woaA1 LEU 224 HD13 -0.38 -0.04 -0.11 -0.04 0.93 0.37 2woaA1 LEU 224 HD23 0.25 -0.01 -0.11 -0.04 0.89 0.97 2woaA1 GLY 225 H -0.02 0.32 -0.15 -0.55 8.43 8.04 2woaA1 GLY 225 HA2 -0.06 -0.03 0.31 -0.51 4.01 3.72 2woaA1 GLY 225 HA3 -0.03 0.24 0.92 -0.51 4.01 4.62 2woaA1 LEU 226 H -0.13 0.49 0.16 -0.55 8.37 8.35 2woaA1 LEU 226 HA -0.06 0.07 0.66 -0.75 4.35 4.26 2woaA1 LEU 226 HB2 -0.27 -0.02 -0.12 -0.04 1.64 1.19 2woaA1 LEU 226 HB3 -0.12 0.06 -0.06 -0.04 1.64 1.47 2woaA1 LEU 226 HG -0.24 0.06 -0.05 -0.04 1.64 1.37 2woaA1 LEU 226 HD13 -0.18 -0.04 -0.02 -0.04 0.93 0.65 2woaA1 LEU 226 HD23 -0.02 -0.01 -0.25 -0.04 0.89 0.57 2woaA1 GLY 227 H -0.04 0.07 0.11 -0.55 8.43 8.03 2woaA1 GLY 227 HA2 -0.03 0.16 0.70 -0.51 4.01 4.33 2woaA1 GLY 227 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.78 2woaA1 HIS 228 H -0.02 0.05 0.12 -0.55 8.41 8.01 2woaA1 HIS 228 HA 0.04 0.28 0.52 -0.75 4.63 4.71 2woaA1 HIS 228 HB2 0.04 -0.08 0.09 -0.04 3.26 3.26 2woaA1 HIS 228 HB3 0.04 0.07 0.04 -0.04 3.20 3.31 2woaA1 HIS 228 HD2 0.13 0.20 -0.13 -0.04 6.97 7.13 2woaA1 HIS 228 HE1 0.07 -0.03 0.02 -0.04 7.75 7.77 2woaA1 SER 229 H 0.22 0.49 -0.05 -0.55 8.46 8.57 2woaA1 SER 229 HA 0.13 0.17 0.76 -0.75 4.49 4.80 2woaA1 SER 229 HB2 0.13 0.08 -0.11 -0.04 3.95 4.01 2woaA1 SER 229 HB3 0.21 0.01 -0.28 -0.04 3.93 3.83 2woaA1 SER 230 H 0.13 0.13 0.12 -0.55 8.46 8.30 2woaA1 SER 230 HA 0.30 0.23 0.77 -0.75 4.49 5.04 2woaA1 SER 230 HB2 0.12 0.02 0.13 -0.04 3.95 4.18 2woaA1 SER 230 HB3 0.10 0.05 0.02 -0.04 3.93 4.06 2woaA1 ASP 231 H 0.12 -0.01 -0.08 -0.55 8.40 7.88 2woaA1 ASP 231 HA -0.05 0.22 0.66 -0.75 4.63 4.70 2woaA1 ASP 231 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 2woaA1 ASP 231 HB3 0.03 -0.08 0.17 -0.04 2.70 2.78 2woaA1 PRO 232 HA -1.84 0.12 0.26 -0.51 4.44 2.46 2woaA1 PRO 232 HB2 -0.30 0.02 -0.04 -0.04 2.28 1.92 2woaA1 PRO 232 HB3 -0.56 0.05 0.10 -0.04 2.02 1.57 2woaA1 PRO 232 HG2 -0.17 0.01 0.08 -0.04 2.03 1.92 2woaA1 PRO 232 HG3 -0.24 0.09 0.11 -0.04 2.03 1.95 2woaA1 PRO 232 HD2 -0.15 0.00 0.20 -0.04 3.68 3.69 2woaA1 PRO 232 HD3 -0.13 0.37 0.39 -0.04 3.65 4.24 2woaA1 LYS 233 H -0.17 -0.04 -0.54 -0.55 8.42 7.11 2woaA1 LYS 233 HA -0.11 0.23 0.62 -0.75 4.32 4.31 2woaA1 LYS 233 HB2 -0.07 -0.10 0.03 -0.04 1.87 1.69 2woaA1 LYS 233 HB3 -0.07 0.00 0.08 -0.04 1.79 1.76 2woaA1 LYS 233 HG2 -0.08 0.08 -0.01 -0.04 1.46 1.41 2woaA1 LYS 233 HG3 -0.10 -0.03 -0.06 -0.04 1.46 1.23 2woaA1 LYS 233 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.56 2woaA1 LYS 233 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 2woaA1 LYS 233 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.93 2woaA1 LYS 233 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 2woaA1 ALA 234 H -0.05 0.52 -0.14 -0.55 8.40 8.19 2woaA1 ALA 234 HA 0.03 -0.07 0.52 -0.75 4.34 4.06 2woaA1 ALA 234 HB3 0.10 -0.00 0.03 -0.04 1.41 1.50 2woaA1 VAL 235 H 0.10 0.02 0.22 -0.55 8.24 8.03 2woaA1 VAL 235 HA 0.18 0.19 0.45 -0.75 4.13 4.19 2woaA1 VAL 235 HB 0.26 -0.01 0.09 -0.04 2.12 2.43 2woaA1 VAL 235 HG13 0.18 -0.00 -0.08 -0.04 0.97 1.03 2woaA1 VAL 235 HG23 0.09 0.01 -0.02 -0.04 0.95 0.98 2woaA1 MET 236 H 0.18 -0.12 -0.25 -0.55 8.47 7.73 2woaA1 MET 236 HA 0.00 0.23 0.47 -0.75 4.52 4.47 2woaA1 MET 236 HB2 0.12 -0.16 -0.04 -0.04 2.15 2.03 2woaA1 MET 236 HB3 0.03 0.16 0.09 -0.04 2.03 2.27 2woaA1 MET 236 HG2 0.19 -0.18 -0.03 -0.04 2.63 2.57 2woaA1 MET 236 HG3 -0.03 0.11 -0.07 -0.04 2.56 2.54 2woaA1 MET 236 HE3 -0.98 0.03 -0.16 -0.04 2.10 0.96 2woaA1 PHE 237 H 0.32 0.31 -0.67 -0.55 8.34 7.75 2woaA1 PHE 237 HA 0.06 0.16 0.45 -0.75 4.62 4.53 2woaA1 PHE 237 HB2 0.05 0.03 -0.01 -0.04 3.15 3.18 2woaA1 PHE 237 HB3 0.04 0.10 -0.04 -0.04 3.06 3.11 2woaA1 PHE 237 HD2 0.02 0.08 -0.21 -0.04 7.28 7.13 2woaA1 PHE 237 HE2 0.01 0.00 -0.06 -0.04 7.38 7.29 2woaA1 PHE 237 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 2woaA1 PRO 238 HA -0.46 0.11 0.34 -0.51 4.44 3.92 2woaA1 PRO 238 HB2 -0.47 -0.02 -0.04 -0.04 2.28 1.71 2woaA1 PRO 238 HB3 -0.56 -0.00 0.10 -0.04 2.02 1.51 2woaA1 PRO 238 HG2 -0.47 -0.01 0.06 -0.04 2.03 1.58 2woaA1 PRO 238 HG3 -0.45 0.02 0.09 -0.04 2.03 1.65 2woaA1 PRO 238 HD2 -1.88 0.03 0.16 -0.04 3.68 1.96 2woaA1 PRO 238 HD3 -0.30 0.35 0.32 -0.04 3.65 3.99 2woaA1 THR 239 H -0.34 0.10 -0.47 -0.55 8.28 7.02 2woaA1 THR 239 HA -0.06 0.12 0.85 -0.75 4.39 4.54 2woaA1 THR 239 HB 0.14 0.01 -0.00 -0.04 4.32 4.43 2woaA1 THR 239 HG23 0.06 0.05 -0.06 -0.04 1.22 1.22 2woaA1 TYR 240 H 0.12 0.08 0.14 -0.55 8.29 8.08 2woaA1 TYR 240 HA -0.01 0.10 0.36 -0.75 4.56 4.25 2woaA1 TYR 240 HB2 -0.02 0.03 0.11 -0.04 3.06 3.13 2woaA1 TYR 240 HB3 -0.00 -0.03 0.10 -0.04 2.98 3.01 2woaA1 TYR 240 HD2 0.04 0.03 -0.20 -0.04 7.15 6.99 2woaA1 TYR 240 HE2 0.12 0.01 -0.03 -0.04 6.85 6.91 2woaA1 LYS 241 H -0.62 0.25 0.13 -0.55 8.42 7.63 2woaA1 LYS 241 HA -0.04 0.01 0.42 -0.75 4.32 3.95 2woaA1 LYS 241 HB2 0.01 0.15 -0.24 -0.04 1.87 1.75 2woaA1 LYS 241 HB3 -0.06 0.00 -0.03 -0.04 1.79 1.67 2woaA1 LYS 241 HG2 0.03 -0.00 0.05 -0.04 1.46 1.50 2woaA1 LYS 241 HG3 0.06 0.01 0.12 -0.04 1.46 1.61 2woaA1 LYS 241 HD2 0.05 0.03 -0.02 -0.04 1.69 1.70 2woaA1 LYS 241 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2woaA1 LYS 241 HE2 0.04 -0.02 0.01 -0.04 2.99 2.99 2woaA1 LYS 241 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 2woaA1 TYR 242 H 0.11 0.12 0.10 -0.55 8.29 8.07 2woaA1 TYR 242 HA -0.17 0.03 0.57 -0.75 4.56 4.24 2woaA1 TYR 242 HB2 0.14 0.03 0.12 -0.04 3.06 3.31 2woaA1 TYR 242 HB3 0.06 0.02 0.07 -0.04 2.98 3.08 2woaA1 TYR 242 HD2 0.11 0.01 -0.13 -0.04 7.15 7.10 2woaA1 TYR 242 HE2 0.11 -0.01 -0.22 -0.04 6.85 6.68 2woaA1 VAL 243 H -0.76 0.25 0.20 -0.55 8.24 7.38 2woaA1 VAL 243 HA -0.15 0.11 0.51 -0.75 4.13 3.84 2woaA1 VAL 243 HB -0.05 -0.00 -0.04 -0.04 2.12 1.99 2woaA1 VAL 243 HG13 0.00 0.03 -0.14 -0.04 0.97 0.83 2woaA1 VAL 243 HG23 -0.03 0.04 -0.17 -0.04 0.95 0.74 2woaA1 ASP 244 H -0.06 0.19 0.08 -0.55 8.40 8.06 2woaA1 ASP 244 HA 0.00 0.01 0.43 -0.75 4.63 4.32 2woaA1 ASP 244 HB2 0.10 0.09 0.13 -0.04 2.71 2.99 2woaA1 ASP 244 HB3 0.04 0.04 0.16 -0.04 2.70 2.89 2woaA1 ILE 245 H 0.07 0.12 0.26 -0.55 8.25 8.15 2woaA1 ILE 245 HA 0.09 0.14 0.35 -0.75 4.18 4.01 2woaA1 ILE 245 HB -0.34 0.06 0.14 -0.04 1.89 1.72 2woaA1 ILE 245 HG12 -0.12 0.12 0.13 -0.04 1.49 1.58 2woaA1 ILE 245 HG13 0.12 -0.14 0.20 -0.04 1.21 1.35 2woaA1 ILE 245 HG23 0.11 0.01 0.11 -0.04 0.93 1.12 2woaA1 ILE 245 HD13 -0.00 0.02 -0.13 -0.04 0.88 0.73 2woaA1 ASN 246 H 0.06 -0.04 -0.34 -0.55 8.53 7.66 2woaA1 ASN 246 HA 0.01 0.21 0.68 -0.75 4.76 4.91 2woaA1 ASN 246 HB2 0.04 -0.05 0.01 -0.04 2.88 2.84 2woaA1 ASN 246 HB3 0.03 0.07 0.06 -0.04 2.79 2.90 2woaA1 ASN 246 HD21 0.10 0.01 -0.01 -0.04 7.03 7.10 2woaA1 ASN 246 HD22 0.08 -0.03 0.01 -0.04 7.74 7.76 2woaA1 THR 247 H 0.05 0.17 -0.23 -0.55 8.28 7.72 2woaA1 THR 247 HA 0.01 0.17 0.66 -0.75 4.39 4.48 2woaA1 THR 247 HB 0.03 -0.04 0.09 -0.04 4.32 4.35 2woaA1 THR 247 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2woaA1 PHE 248 H 0.18 0.07 -0.32 -0.55 8.34 7.72 2woaA1 PHE 248 HA -0.04 0.00 0.31 -0.75 4.62 4.14 2woaA1 PHE 248 HB2 0.02 -0.04 -0.09 -0.04 3.15 2.99 2woaA1 PHE 248 HB3 0.13 0.08 0.02 -0.04 3.06 3.25 2woaA1 PHE 248 HD2 0.03 0.02 -0.15 -0.04 7.28 7.13 2woaA1 PHE 248 HE2 -0.19 0.01 -0.11 -0.04 7.38 7.05 2woaA1 PHE 248 HZ -0.29 -0.04 -0.12 -0.04 7.32 6.82 2woaA1 ARG 249 H -0.72 0.24 0.18 -0.55 8.46 7.61 2woaA1 ARG 249 HA -0.57 0.13 0.67 -0.75 4.34 3.82 2woaA1 ARG 249 HB2 -0.26 -0.05 0.02 -0.04 1.90 1.57 2woaA1 ARG 249 HB3 -0.25 0.05 0.06 -0.04 1.80 1.62 2woaA1 ARG 249 HG2 -0.16 0.29 -0.35 -0.04 1.67 1.41 2woaA1 ARG 249 HG3 -0.13 0.02 -0.20 -0.04 1.67 1.32 2woaA1 ARG 249 HD2 -0.11 -0.03 -0.01 -0.04 3.22 3.03 2woaA1 ARG 249 HD3 -0.10 0.02 0.00 -0.04 3.22 3.10 2woaA1 LEU 250 H -0.49 0.17 0.10 -0.55 8.37 7.60 2woaA1 LEU 250 HA -0.37 -0.03 0.51 -0.75 4.35 3.70 2woaA1 LEU 250 HB2 -0.24 0.05 0.08 -0.04 1.64 1.49 2woaA1 LEU 250 HB3 -0.18 -0.04 0.03 -0.04 1.64 1.42 2woaA1 LEU 250 HG -0.45 0.04 0.03 -0.04 1.64 1.21 2woaA1 LEU 250 HD13 -0.40 0.02 -0.09 -0.04 0.93 0.43 2woaA1 LEU 250 HD23 -0.68 -0.02 -0.01 -0.04 0.89 0.14 2woaA1 SER 251 H -0.10 -0.07 0.23 -0.55 8.46 7.98 2woaA1 SER 251 HA -0.10 0.27 0.66 -0.75 4.49 4.56 2woaA1 SER 251 HB2 -0.04 -0.06 0.05 -0.04 3.95 3.85 2woaA1 SER 251 HB3 -0.06 0.41 -0.11 -0.04 3.93 4.13 2woaA1 ALA 252 H -0.04 0.20 0.14 -0.55 8.40 8.15 2woaA1 ALA 252 HA -0.02 0.17 0.35 -0.75 4.34 4.09 2woaA1 ALA 252 HB3 -0.01 0.04 0.10 -0.04 1.41 1.49 2woaA1 ASP 253 H 0.00 0.04 -0.17 -0.55 8.40 7.73 2woaA1 ASP 253 HA 0.03 0.15 0.41 -0.75 4.63 4.47 2woaA1 ASP 253 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 2woaA1 ASP 253 HB3 0.03 -0.09 0.05 -0.04 2.70 2.66 2woaA1 ASP 254 H 0.04 0.07 -0.33 -0.55 8.40 7.64 2woaA1 ASP 254 HA 0.18 0.10 0.37 -0.75 4.63 4.52 2woaA1 ASP 254 HB2 0.02 0.15 0.15 -0.04 2.71 2.99 2woaA1 ASP 254 HB3 0.23 0.14 0.03 -0.04 2.70 3.05 2woaA1 ILE 255 H 0.05 0.37 -0.15 -0.55 8.25 7.97 2woaA1 ILE 255 HA 0.15 0.11 0.37 -0.75 4.18 4.05 2woaA1 ILE 255 HB 0.02 0.01 0.13 -0.04 1.89 2.01 2woaA1 ILE 255 HG12 0.00 0.08 0.01 -0.04 1.49 1.54 2woaA1 ILE 255 HG13 -0.03 -0.10 -0.04 -0.04 1.21 1.01 2woaA1 ILE 255 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 2woaA1 ILE 255 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 2woaA1 ARG 256 H 0.05 0.46 -0.09 -0.55 8.46 8.34 2woaA1 ARG 256 HA 0.05 0.06 0.39 -0.75 4.34 4.09 2woaA1 ARG 256 HB2 0.04 -0.01 0.10 -0.04 1.90 1.98 2woaA1 ARG 256 HB3 0.03 0.00 -0.01 -0.04 1.80 1.78 2woaA1 ARG 256 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 2woaA1 ARG 256 HG3 0.02 0.07 0.05 -0.04 1.67 1.77 2woaA1 ARG 256 HD2 0.02 0.01 -0.02 -0.04 3.22 3.20 2woaA1 ARG 256 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2woaA1 GLY 257 H 0.08 0.43 -0.28 -0.55 8.43 8.11 2woaA1 GLY 257 HA2 0.04 0.01 0.45 -0.51 4.01 4.01 2woaA1 GLY 257 HA3 0.06 0.03 0.31 -0.51 4.01 3.91 2woaA1 ILE 258 H 0.17 0.56 -0.08 -0.55 8.25 8.35 2woaA1 ILE 258 HA 0.11 0.07 0.34 -0.75 4.18 3.95 2woaA1 ILE 258 HB 0.29 -0.05 0.08 -0.04 1.89 2.18 2woaA1 ILE 258 HG12 0.35 -0.02 -0.03 -0.04 1.49 1.74 2woaA1 ILE 258 HG13 0.30 0.03 -0.06 -0.04 1.21 1.44 2woaA1 ILE 258 HG23 0.35 0.03 0.02 -0.04 0.93 1.29 2woaA1 ILE 258 HD13 -0.05 -0.00 -0.01 -0.04 0.88 0.77 2woaA1 GLN 259 H 0.12 0.51 -0.11 -0.55 8.47 8.44 2woaA1 GLN 259 HA 0.13 0.24 0.46 -0.75 4.36 4.44 2woaA1 GLN 259 HB2 0.07 -0.01 0.08 -0.04 2.15 2.24 2woaA1 GLN 259 HB3 0.06 -0.14 -0.08 -0.04 2.02 1.83 2woaA1 GLN 259 HG2 0.10 0.31 0.03 -0.04 2.40 2.81 2woaA1 GLN 259 HG3 0.11 0.12 0.11 -0.04 2.39 2.68 2woaA1 GLN 259 HE21 0.04 -0.14 0.04 -0.04 6.97 6.87 2woaA1 GLN 259 HE22 0.06 0.42 0.18 -0.04 7.69 8.32 2woaA1 SER 260 H 0.05 0.45 -0.28 -0.55 8.46 8.14 2woaA1 SER 260 HA 0.01 -0.02 0.50 -0.75 4.49 4.23 2woaA1 SER 260 HB2 0.00 0.16 0.11 -0.04 3.95 4.18 2woaA1 SER 260 HB3 -0.01 -0.08 0.08 -0.04 3.93 3.88 2woaA1 LEU 261 H -0.01 0.26 -0.46 -0.55 8.37 7.61 2woaA1 LEU 261 HA -0.19 0.08 0.67 -0.75 4.35 4.15 2woaA1 LEU 261 HB2 -0.13 0.15 0.17 -0.04 1.64 1.78 2woaA1 LEU 261 HB3 -0.67 0.00 0.05 -0.04 1.64 0.98 2woaA1 LEU 261 HG -0.06 0.10 0.00 -0.04 1.64 1.64 2woaA1 LEU 261 HD13 -0.06 0.02 -0.15 -0.04 0.93 0.70 2woaA1 LEU 261 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 2woaA1 TYR 262 H 0.08 0.25 0.10 -0.55 8.29 8.17 2woaA1 TYR 262 HA 0.10 0.16 0.93 -0.75 4.56 5.00 2woaA1 TYR 262 HB2 0.06 0.09 0.04 -0.04 3.06 3.21 2woaA1 TYR 262 HB3 0.02 -0.11 0.10 -0.04 2.98 2.96 2woaA1 TYR 262 HD2 0.13 0.04 0.01 -0.04 7.15 7.29 2woaA1 TYR 262 HE2 0.16 0.08 0.06 -0.04 6.85 7.11 2woaA1 GLY 263 H 0.08 0.49 0.14 -0.55 8.43 8.60 2woaA1 GLY 263 HA2 0.06 0.02 0.41 -0.51 4.01 3.98 2woaA1 GLY 263 HA3 0.07 0.05 0.58 -0.51 4.01 4.20 2woaA1 ASP 264 H 0.05 0.01 0.16 -0.55 8.40 8.07 2woaA1 ASP 264 HA 0.05 0.38 0.86 -0.75 4.63 5.18 2woaA1 ASP 264 HB2 0.03 0.06 0.12 -0.04 2.71 2.89 2woaA1 ASP 264 HB3 0.04 -0.08 0.05 -0.04 2.70 2.67 2woaA1 PRO 265 HA -0.01 0.06 0.17 -0.51 4.44 4.16 2woaA1 PRO 265 HB2 0.01 0.01 -0.09 -0.04 2.28 2.17 2woaA1 PRO 265 HB3 0.01 0.16 -0.03 -0.04 2.02 2.12 2woaA1 PRO 265 HG2 0.02 -0.03 -0.01 -0.04 2.03 1.97 2woaA1 PRO 265 HG3 0.03 0.14 -0.20 -0.04 2.03 1.95 2woaA1 PRO 265 HD2 0.02 -0.01 0.08 -0.04 3.68 3.73 2woaA1 PRO 265 HD3 0.04 0.30 -0.04 -0.04 3.65 3.91 2woaA1 LYS 266 H 0.00 0.09 0.10 -0.55 8.42 8.07 2woaA1 LYS 266 HA 0.02 0.16 0.57 -0.75 4.32 4.31 2woaA1 LYS 266 HB2 0.02 0.04 0.02 -0.04 1.87 1.90 2woaA1 LYS 266 HB3 0.02 -0.11 0.11 -0.04 1.79 1.77 2woaA1 LYS 266 HG2 0.04 -0.04 0.02 -0.04 1.46 1.43 2woaA1 LYS 266 HG3 0.03 0.08 -0.05 -0.04 1.46 1.48 2woaA1 LYS 266 HD2 -0.01 0.00 0.09 -0.04 1.69 1.73 2woaA1 LYS 266 HD3 0.01 -0.01 0.05 -0.04 1.68 1.70 2woaA1 LYS 266 HE2 0.06 0.05 0.02 -0.04 2.99 3.08 2woaA1 LYS 266 HE3 0.02 0.07 0.06 -0.04 2.99 3.10 2woaA1 GLU 267 H 0.02 0.07 0.05 -0.55 8.60 8.18 2woaA1 GLU 267 HA 0.01 0.15 0.28 -0.75 4.29 3.98 2woaA1 GLU 267 HB2 0.01 -0.01 0.08 -0.04 2.09 2.14 2woaA1 GLU 267 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2woaA1 GLU 267 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 2woaA1 GLU 267 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33