============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 8 1.040 -20.059 51.354 62.016 -99.200 -91.000 TRP6 8 1.020 -19.705 53.016 63.645 -99.200 -91.000 HIS 12 0.900 -28.781 57.168 58.209 -99.200 -91.000 TYR 15 0.840 -20.009 60.991 54.421 -99.200 -91.000 TYR 20 0.840 -13.598 69.359 52.182 -99.200 -91.000 HIS 31 0.900 -17.570 62.132 41.858 -99.200 -91.000 PHE 37 1.000 -18.584 57.084 53.603 -99.200 -91.000 TRP 40 1.040 -16.966 50.155 51.178 -99.200 -91.000 TRP6 40 1.020 -16.120 47.946 51.125 -99.200 -91.000 PHE 48 1.000 -22.217 54.177 54.512 -99.200 -91.000 PHE 62 1.000 -8.161 64.702 53.013 -99.200 -91.000 HIS 67 0.900 -2.612 61.515 62.812 -99.200 -91.000 PHE 73 1.000 -1.328 59.245 58.481 -99.200 -91.000 HIS 82 0.900 -3.941 56.211 60.722 -99.200 -91.000 PHE 84 1.000 -8.066 55.229 64.279 -99.200 -91.000 HIS 95 0.900 -7.233 59.900 61.874 -99.200 -91.000 PHE 96 1.000 -8.465 59.345 53.476 -99.200 -91.000 TRP 102 1.040 -3.970 62.615 49.906 -99.200 -91.000 TRP6 102 1.020 -4.025 60.250 50.004 -99.200 -91.000 PHE 106 1.000 -5.500 55.532 34.810 -99.200 -91.000 TYR 109 0.840 0.920 57.008 46.723 -99.200 -91.000 HIS 112 0.900 -13.596 56.095 44.214 -99.200 -91.000 HIS 117 0.900 -7.285 49.128 52.344 -99.200 -91.000 HIS 121 0.900 -8.835 48.532 57.352 -99.200 -91.000 HIS 127 0.900 -4.797 45.762 55.924 -99.200 -91.000 TYR 136 0.840 -2.478 43.000 48.359 -99.200 -91.000 TYR 139 0.840 -2.287 53.749 44.824 -99.200 -91.000 PHE 141 1.000 -6.728 54.439 39.862 -99.200 -91.000 TYR 159 0.840 -22.236 46.213 58.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cgeA1 LEU 102 HA -0.01 -0.08 0.21 -0.75 4.35 3.71 1cgeA1 LEU 102 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.61 1cgeA1 LEU 102 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 1cgeA1 LEU 102 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 1cgeA1 LEU 102 HD13 -0.02 -0.01 -0.28 -0.04 0.93 0.59 1cgeA1 LEU 102 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 1cgeA1 THR 103 H -0.01 0.13 0.10 -0.55 8.28 7.95 1cgeA1 THR 103 HA -0.02 0.16 0.83 -0.75 4.39 4.62 1cgeA1 THR 103 HB -0.01 -0.04 0.07 -0.04 4.32 4.29 1cgeA1 THR 103 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.04 1cgeA1 GLU 104 H -0.02 0.19 0.12 -0.55 8.60 8.34 1cgeA1 GLU 104 HA -0.03 0.14 0.98 -0.75 4.29 4.63 1cgeA1 GLY 105 H -0.03 0.09 0.13 -0.55 8.43 8.07 1cgeA1 GLY 105 HA2 -0.04 0.12 0.65 -0.51 4.01 4.23 1cgeA1 GLY 105 HA3 -0.04 0.04 0.31 -0.51 4.01 3.81 1cgeA1 ASN 106 H -0.06 0.12 0.14 -0.55 8.53 8.19 1cgeA1 ASN 106 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.88 1cgeA1 ASN 106 HD22 -0.05 0.06 -0.11 -0.04 7.74 7.59 1cgeA1 ASN 106 HA -0.07 0.16 0.77 -0.75 4.76 4.87 1cgeA1 ASN 106 HB2 -0.08 0.06 0.04 -0.04 2.88 2.87 1cgeA1 ASN 106 HB3 -0.07 0.06 0.09 -0.04 2.79 2.83 1cgeA1 PRO 107 HA -0.14 -0.07 0.38 -0.51 4.44 4.11 1cgeA1 PRO 107 HB2 -0.16 -0.02 0.10 -0.04 2.28 2.16 1cgeA1 PRO 107 HB3 -0.20 0.27 0.03 -0.04 2.02 2.08 1cgeA1 PRO 107 HG2 -0.11 -0.01 0.08 -0.04 2.03 1.95 1cgeA1 PRO 107 HG3 -0.10 0.01 0.09 -0.04 2.03 1.98 1cgeA1 PRO 107 HD2 -0.09 0.10 0.20 -0.04 3.68 3.85 1cgeA1 PRO 107 HD3 -0.08 0.15 0.26 -0.04 3.65 3.94 1cgeA1 ARG 108 H -0.16 0.12 0.18 -0.55 8.46 8.05 1cgeA1 ARG 108 HA -0.14 0.26 0.83 -0.75 4.34 4.54 1cgeA1 ARG 108 HB2 -0.05 -0.10 -0.11 -0.04 1.90 1.60 1cgeA1 ARG 108 HB3 -0.07 0.07 0.04 -0.04 1.80 1.80 1cgeA1 ARG 108 HG2 -0.10 0.22 -0.08 -0.04 1.67 1.67 1cgeA1 ARG 108 HG3 -0.13 -0.05 -0.03 -0.04 1.67 1.42 1cgeA1 ARG 108 HD2 -0.24 -0.03 0.03 -0.04 3.22 2.94 1cgeA1 ARG 108 HD3 -0.14 0.43 -0.40 -0.04 3.22 3.08 1cgeA1 TRP 109 H 0.32 0.27 0.14 -0.55 7.97 8.15 1cgeA1 TRP 109 HE1 0.07 0.44 0.11 -0.04 10.20 10.78 1cgeA1 TRP 109 HA 0.07 0.03 0.70 -0.75 4.62 4.67 1cgeA1 TRP 109 HB2 0.21 0.07 0.15 -0.04 3.23 3.63 1cgeA1 TRP 109 HB3 0.08 -0.00 0.06 -0.04 3.23 3.32 1cgeA1 TRP 109 HD1 0.15 0.04 0.08 -0.04 7.22 7.45 1cgeA1 TRP 109 HE3 0.04 -0.09 0.07 -0.04 7.59 7.56 1cgeA1 TRP 109 HZ2 0.05 0.11 -0.12 -0.04 7.44 7.44 1cgeA1 TRP 109 HZ3 0.02 -0.04 -0.02 -0.04 7.13 7.05 1cgeA1 TRP 109 HH2 0.03 0.34 -0.01 -0.04 7.19 7.50 1cgeA1 GLU 110 H 0.27 0.10 0.14 -0.55 8.60 8.56 1cgeA1 GLU 110 HA 0.14 0.19 0.67 -0.75 4.29 4.54 1cgeA1 GLU 110 HB2 0.12 -0.06 0.13 -0.04 2.09 2.24 1cgeA1 GLU 110 HB3 0.09 -0.01 0.03 -0.04 1.99 2.05 1cgeA1 GLU 110 HG2 0.06 0.04 -0.03 -0.04 2.34 2.37 1cgeA1 GLU 110 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 1cgeA1 GLN 111 H 0.20 -0.01 -0.01 -0.55 8.47 8.11 1cgeA1 GLN 111 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1cgeA1 GLN 111 HE22 -0.21 0.07 0.04 -0.04 7.69 7.55 1cgeA1 GLN 111 HA 0.07 0.13 0.63 -0.75 4.36 4.43 1cgeA1 GLN 111 HB2 0.01 -0.05 0.12 -0.04 2.15 2.19 1cgeA1 GLN 111 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 1cgeA1 GLN 111 HG2 -0.05 0.00 -0.26 -0.04 2.40 2.05 1cgeA1 GLN 111 HG3 -0.11 0.30 -0.06 -0.04 2.39 2.48 1cgeA1 THR 112 H 0.03 0.12 0.14 -0.55 8.28 8.02 1cgeA1 THR 112 HA -0.06 0.26 0.72 -0.75 4.39 4.56 1cgeA1 THR 112 HB -0.05 0.06 -0.04 -0.04 4.32 4.25 1cgeA1 THR 112 HG23 0.08 0.03 -0.07 -0.04 1.22 1.22 1cgeA1 HIS 113 H -0.02 0.02 -0.09 -0.55 8.41 7.77 1cgeA1 HIS 113 HA -0.27 0.29 1.16 -0.75 4.63 5.06 1cgeA1 HIS 113 HB2 -0.11 0.01 0.01 -0.04 3.26 3.13 1cgeA1 HIS 113 HB3 -0.10 -0.07 0.13 -0.04 3.20 3.13 1cgeA1 HIS 113 HD2 -0.19 0.14 -0.40 -0.04 6.97 6.47 1cgeA1 HIS 113 HE1 -0.07 -0.03 -0.11 -0.04 7.75 7.50 1cgeA1 LEU 114 H -0.37 0.75 0.30 -0.55 8.37 8.50 1cgeA1 LEU 114 HA -0.44 0.16 0.96 -0.75 4.35 4.27 1cgeA1 LEU 114 HB2 -0.02 0.02 0.01 -0.04 1.64 1.61 1cgeA1 LEU 114 HB3 -0.37 -0.01 0.05 -0.04 1.64 1.26 1cgeA1 LEU 114 HG -0.96 0.07 -0.08 -0.04 1.64 0.64 1cgeA1 LEU 114 HD13 -0.94 0.01 -0.12 -0.04 0.93 -0.16 1cgeA1 LEU 114 HD23 -0.34 -0.03 -0.29 -0.04 0.89 0.19 1cgeA1 ARG 115 H -0.30 0.13 0.26 -0.55 8.46 8.00 1cgeA1 ARG 115 HA -0.18 0.32 1.09 -0.75 4.34 4.82 1cgeA1 ARG 115 HB2 -0.16 -0.13 0.15 -0.04 1.90 1.71 1cgeA1 ARG 115 HB3 -0.14 0.14 0.09 -0.04 1.80 1.85 1cgeA1 ARG 115 HG2 -0.16 0.04 -0.02 -0.04 1.67 1.48 1cgeA1 ARG 115 HG3 -0.37 -0.04 -0.27 -0.04 1.67 0.95 1cgeA1 ARG 115 HD2 -0.09 -0.01 -0.07 -0.04 3.22 3.01 1cgeA1 ARG 115 HD3 -0.14 -0.04 -0.06 -0.04 3.22 2.94 1cgeA1 TYR 116 H -0.26 0.67 0.42 -0.55 8.29 8.57 1cgeA1 TYR 116 HA -0.05 0.23 0.98 -0.75 4.56 4.96 1cgeA1 TYR 116 HB2 0.03 0.11 0.09 -0.04 3.06 3.25 1cgeA1 TYR 116 HB3 -0.23 -0.03 -0.17 -0.04 2.98 2.51 1cgeA1 TYR 116 HD2 -0.30 0.00 -0.31 -0.04 7.15 6.50 1cgeA1 TYR 116 HE2 -0.16 -0.00 -0.20 -0.04 6.85 6.44 1cgeA1 ARG 117 H 0.20 0.68 0.33 -0.55 8.46 9.11 1cgeA1 ARG 117 HA -0.02 0.13 0.68 -0.75 4.34 4.38 1cgeA1 ARG 117 HB2 -0.02 0.17 -0.08 -0.04 1.90 1.92 1cgeA1 ARG 117 HB3 0.04 -0.04 -0.10 -0.04 1.80 1.65 1cgeA1 ARG 117 HG2 0.05 -0.10 -0.37 -0.04 1.67 1.21 1cgeA1 ARG 117 HG3 0.05 0.06 -0.61 -0.04 1.67 1.13 1cgeA1 ARG 117 HD2 0.04 0.10 -0.25 -0.04 3.22 3.07 1cgeA1 ARG 117 HD3 0.01 0.10 -0.41 -0.04 3.22 2.88 1cgeA1 ILE 118 H 0.10 0.21 0.07 -0.55 8.25 8.08 1cgeA1 ILE 118 HA 0.05 0.13 0.82 -0.75 4.18 4.43 1cgeA1 ILE 118 HB -0.05 -0.01 0.15 -0.04 1.89 1.94 1cgeA1 ILE 118 HG12 0.10 0.03 -0.05 -0.04 1.49 1.52 1cgeA1 ILE 118 HG13 0.27 -0.05 -0.07 -0.04 1.21 1.32 1cgeA1 ILE 118 HG23 -0.48 -0.02 -0.10 -0.04 0.93 0.29 1cgeA1 ILE 118 HD13 0.16 -0.01 -0.07 -0.04 0.88 0.91 1cgeA1 GLU 119 H 0.05 0.60 0.31 -0.55 8.60 9.01 1cgeA1 GLU 119 HA 0.06 0.07 0.49 -0.75 4.29 4.15 1cgeA1 GLU 119 HB2 0.06 0.00 0.10 -0.04 2.09 2.22 1cgeA1 GLU 119 HB3 0.06 -0.03 0.00 -0.04 1.99 1.98 1cgeA1 GLU 119 HG2 0.06 -0.00 -0.03 -0.04 2.34 2.32 1cgeA1 GLU 119 HG3 0.07 0.03 -0.01 -0.04 2.34 2.39 1cgeA1 ASN 120 H 0.02 0.27 0.04 -0.55 8.53 8.31 1cgeA1 ASN 120 HD21 0.15 0.38 0.12 -0.04 7.03 7.63 1cgeA1 ASN 120 HD22 0.11 0.02 0.02 -0.04 7.74 7.84 1cgeA1 ASN 120 HA 0.15 0.16 0.61 -0.75 4.76 4.94 1cgeA1 ASN 120 HB2 0.11 -0.00 0.15 -0.04 2.88 3.10 1cgeA1 ASN 120 HB3 0.10 0.11 -0.11 -0.04 2.79 2.84 1cgeA1 TYR 121 H 0.20 0.21 0.15 -0.55 8.29 8.31 1cgeA1 TYR 121 HA -0.19 0.15 1.01 -0.75 4.56 4.78 1cgeA1 TYR 121 HB2 -0.05 0.01 0.04 -0.04 3.06 3.01 1cgeA1 TYR 121 HB3 -0.15 0.10 -0.01 -0.04 2.98 2.88 1cgeA1 TYR 121 HD2 -0.01 -0.03 -0.08 -0.04 7.15 6.98 1cgeA1 TYR 121 HE2 0.05 0.03 -0.06 -0.04 6.85 6.82 1cgeA1 THR 122 H -0.97 0.09 0.14 -0.55 8.28 6.99 1cgeA1 THR 122 HA -0.23 0.19 0.65 -0.75 4.39 4.26 1cgeA1 THR 122 HB -1.01 0.05 0.11 -0.04 4.32 3.43 1cgeA1 THR 122 HG23 -0.48 -0.03 0.06 -0.04 1.22 0.72 1cgeA1 PRO 123 HA -0.02 0.10 0.44 -0.51 4.44 4.45 1cgeA1 PRO 123 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 1cgeA1 PRO 123 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1cgeA1 PRO 123 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1cgeA1 PRO 123 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1cgeA1 PRO 123 HD2 0.01 0.12 0.24 -0.04 3.68 4.01 1cgeA1 PRO 123 HD3 -0.02 0.21 0.35 -0.04 3.65 4.14 1cgeA1 ASP 124 H -0.01 0.01 -0.38 -0.55 8.40 7.47 1cgeA1 ASP 124 HA 0.01 0.07 0.36 -0.75 4.63 4.32 1cgeA1 ASP 124 HB2 0.11 -0.07 0.06 -0.04 2.71 2.77 1cgeA1 ASP 124 HB3 0.07 0.16 0.10 -0.04 2.70 3.00 1cgeA1 LEU 125 H -0.03 0.21 -0.28 -0.55 8.37 7.73 1cgeA1 LEU 125 HA 0.01 0.22 0.91 -0.75 4.35 4.73 1cgeA1 LEU 125 HB2 -0.01 -0.06 -0.04 -0.04 1.64 1.50 1cgeA1 LEU 125 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 1cgeA1 LEU 125 HG 0.04 -0.09 -0.19 -0.04 1.64 1.36 1cgeA1 LEU 125 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.84 1cgeA1 LEU 125 HD23 0.09 -0.03 -0.33 -0.04 0.89 0.58 1cgeA1 PRO 126 HA -0.03 0.18 0.57 -0.51 4.44 4.65 1cgeA1 PRO 126 HB2 -0.02 -0.18 0.03 -0.04 2.28 2.08 1cgeA1 PRO 126 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 1cgeA1 PRO 126 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1cgeA1 PRO 126 HG3 -0.01 0.14 0.06 -0.04 2.03 2.18 1cgeA1 PRO 126 HD2 0.01 -0.01 0.21 -0.04 3.68 3.85 1cgeA1 PRO 126 HD3 0.00 0.25 0.20 -0.04 3.65 4.06 1cgeA1 ARG 127 H -0.09 0.21 0.16 -0.55 8.46 8.19 1cgeA1 ARG 127 HA -0.07 0.11 0.26 -0.75 4.34 3.89 1cgeA1 ARG 127 HB2 -0.38 0.09 0.12 -0.04 1.90 1.69 1cgeA1 ARG 127 HB3 -0.21 0.00 0.12 -0.04 1.80 1.67 1cgeA1 ARG 127 HG2 -0.26 -0.02 -0.13 -0.04 1.67 1.22 1cgeA1 ARG 127 HG3 -1.04 -0.02 0.07 -0.04 1.67 0.64 1cgeA1 ARG 127 HD2 -1.02 0.04 0.00 -0.04 3.22 2.20 1cgeA1 ARG 127 HD3 -0.35 0.01 0.00 -0.04 3.22 2.84 1cgeA1 ALA 128 H -0.04 0.08 -0.28 -0.55 8.40 7.62 1cgeA1 ALA 128 HA 0.01 0.10 0.34 -0.75 4.34 4.05 1cgeA1 ALA 128 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1cgeA1 ASP 129 H 0.02 0.23 -0.23 -0.55 8.40 7.86 1cgeA1 ASP 129 HA 0.07 0.08 0.39 -0.75 4.63 4.42 1cgeA1 ASP 129 HB2 0.03 0.14 0.08 -0.04 2.71 2.92 1cgeA1 ASP 129 HB3 0.05 -0.01 -0.02 -0.04 2.70 2.68 1cgeA1 VAL 130 H 0.07 0.34 -0.27 -0.55 8.24 7.83 1cgeA1 VAL 130 HA 0.05 0.02 0.36 -0.75 4.13 3.80 1cgeA1 VAL 130 HB 0.30 0.10 0.11 -0.04 2.12 2.59 1cgeA1 VAL 130 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.91 1cgeA1 VAL 130 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.89 1cgeA1 ASP 131 H 0.19 0.56 -0.05 -0.55 8.40 8.55 1cgeA1 ASP 131 HA 0.21 0.03 0.33 -0.75 4.63 4.44 1cgeA1 ASP 131 HB2 0.13 0.09 0.14 -0.04 2.71 3.03 1cgeA1 ASP 131 HB3 0.15 -0.01 -0.01 -0.04 2.70 2.79 1cgeA1 HIS 132 H 0.17 0.41 -0.36 -0.55 8.41 8.09 1cgeA1 HIS 132 HA 0.03 0.02 0.42 -0.75 4.63 4.35 1cgeA1 HIS 132 HB2 0.02 0.07 0.12 -0.04 3.26 3.43 1cgeA1 HIS 132 HB3 0.00 0.09 0.12 -0.04 3.20 3.36 1cgeA1 HIS 132 HD2 0.01 -0.00 0.02 -0.04 6.97 6.95 1cgeA1 HIS 132 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 1cgeA1 ALA 133 H 0.06 0.52 -0.15 -0.55 8.40 8.29 1cgeA1 ALA 133 HA -0.20 0.01 0.44 -0.75 4.34 3.84 1cgeA1 ALA 133 HB3 0.03 -0.01 0.08 -0.04 1.41 1.46 1cgeA1 ILE 134 H 0.03 0.62 -0.14 -0.55 8.25 8.21 1cgeA1 ILE 134 HA -0.03 0.03 0.36 -0.75 4.18 3.79 1cgeA1 ILE 134 HB 0.12 0.08 0.09 -0.04 1.89 2.14 1cgeA1 ILE 134 HG12 -0.02 0.09 -0.00 -0.04 1.49 1.52 1cgeA1 ILE 134 HG13 0.02 -0.02 -0.08 -0.04 1.21 1.10 1cgeA1 ILE 134 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.77 1cgeA1 ILE 134 HD13 -0.16 -0.01 -0.11 -0.04 0.88 0.56 1cgeA1 GLU 135 H 0.09 0.69 -0.01 -0.55 8.60 8.82 1cgeA1 GLU 135 HA 0.21 0.02 0.37 -0.75 4.29 4.13 1cgeA1 GLU 135 HB2 0.17 0.03 0.11 -0.04 2.09 2.35 1cgeA1 GLU 135 HB3 0.05 0.03 0.15 -0.04 1.99 2.18 1cgeA1 GLU 135 HG2 0.07 -0.00 -0.22 -0.04 2.34 2.15 1cgeA1 GLU 135 HG3 0.15 -0.02 0.03 -0.04 2.34 2.46 1cgeA1 LYS 136 H -0.15 0.52 -0.28 -0.55 8.42 7.96 1cgeA1 LYS 136 HA -0.08 0.01 0.42 -0.75 4.32 3.91 1cgeA1 LYS 136 HB2 -0.60 0.37 0.19 -0.04 1.87 1.79 1cgeA1 LYS 136 HB3 -0.73 0.00 -0.04 -0.04 1.79 0.98 1cgeA1 LYS 136 HG2 -0.41 -0.04 0.01 -0.04 1.46 0.98 1cgeA1 LYS 136 HG3 -0.18 -0.03 0.07 -0.04 1.46 1.28 1cgeA1 LYS 136 HD2 -0.16 -0.03 -0.02 -0.04 1.69 1.43 1cgeA1 LYS 136 HD3 -0.48 0.00 0.02 -0.04 1.68 1.18 1cgeA1 LYS 136 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1cgeA1 LYS 136 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1cgeA1 ALA 137 H 0.04 0.36 -0.42 -0.55 8.40 7.83 1cgeA1 ALA 137 HA 0.15 0.03 0.53 -0.75 4.34 4.30 1cgeA1 ALA 137 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 1cgeA1 PHE 138 H 0.06 0.48 -0.11 -0.55 8.34 8.22 1cgeA1 PHE 138 HA -0.06 0.06 0.33 -0.75 4.62 4.21 1cgeA1 PHE 138 HB2 -0.13 0.12 0.11 -0.04 3.15 3.22 1cgeA1 PHE 138 HB3 -0.23 -0.03 -0.07 -0.04 3.06 2.69 1cgeA1 PHE 138 HD2 -1.27 0.06 -0.12 -0.04 7.28 5.92 1cgeA1 PHE 138 HE2 -0.79 -0.00 -0.14 -0.04 7.38 6.41 1cgeA1 PHE 138 HZ -0.42 0.02 -0.12 -0.04 7.32 6.75 1cgeA1 GLN 139 H 0.16 0.45 -0.26 -0.55 8.47 8.28 1cgeA1 GLN 139 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1cgeA1 GLN 139 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 1cgeA1 GLN 139 HA 0.19 0.02 0.38 -0.75 4.36 4.19 1cgeA1 GLN 139 HB2 0.09 0.10 0.11 -0.04 2.15 2.41 1cgeA1 GLN 139 HB3 0.04 0.14 0.08 -0.04 2.02 2.24 1cgeA1 GLN 139 HG2 0.05 -0.02 -0.04 -0.04 2.40 2.35 1cgeA1 GLN 139 HG3 0.08 -0.02 0.03 -0.04 2.39 2.44 1cgeA1 LEU 140 H -0.00 0.36 -0.48 -0.55 8.37 7.69 1cgeA1 LEU 140 HA -0.12 0.00 0.41 -0.75 4.35 3.88 1cgeA1 LEU 140 HB2 -0.44 0.31 0.15 -0.04 1.64 1.62 1cgeA1 LEU 140 HB3 -0.64 -0.11 -0.04 -0.04 1.64 0.81 1cgeA1 LEU 140 HG -0.03 0.20 0.10 -0.04 1.64 1.88 1cgeA1 LEU 140 HD13 -0.25 -0.02 -0.07 -0.04 0.93 0.54 1cgeA1 LEU 140 HD23 -0.12 -0.02 0.07 -0.04 0.89 0.78 1cgeA1 TRP 141 H 0.04 0.32 -0.26 -0.55 7.97 7.53 1cgeA1 TRP 141 HE1 -0.14 0.25 0.03 -0.04 10.20 10.29 1cgeA1 TRP 141 HA 0.08 0.04 0.54 -0.75 4.62 4.53 1cgeA1 TRP 141 HB2 0.15 0.10 0.09 -0.04 3.23 3.53 1cgeA1 TRP 141 HB3 0.15 -0.00 -0.02 -0.04 3.23 3.32 1cgeA1 TRP 141 HD1 -0.20 0.05 -0.08 -0.04 7.22 6.95 1cgeA1 TRP 141 HE3 0.07 0.01 -0.02 -0.04 7.59 7.60 1cgeA1 TRP 141 HZ2 -0.10 0.10 -0.05 -0.04 7.44 7.35 1cgeA1 TRP 141 HZ3 0.02 0.04 -0.05 -0.04 7.13 7.10 1cgeA1 TRP 141 HH2 -0.05 -0.14 -0.02 -0.04 7.19 6.94 1cgeA1 SER 142 H 0.42 0.59 0.01 -0.55 8.46 8.94 1cgeA1 SER 142 HA 0.19 0.03 0.40 -0.75 4.49 4.37 1cgeA1 SER 142 HB2 0.11 0.05 0.12 -0.04 3.95 4.19 1cgeA1 SER 142 HB3 0.30 -0.04 0.02 -0.04 3.93 4.17 1cgeA1 ASN 143 H 0.12 0.30 -0.58 -0.55 8.53 7.83 1cgeA1 ASN 143 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.89 1cgeA1 ASN 143 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 1cgeA1 ASN 143 HA 0.05 0.01 0.41 -0.75 4.76 4.47 1cgeA1 ASN 143 HB2 0.00 0.23 0.09 -0.04 2.88 3.16 1cgeA1 ASN 143 HB3 0.01 -0.11 -0.03 -0.04 2.79 2.62 1cgeA1 VAL 144 H 0.11 0.38 -0.36 -0.55 8.24 7.82 1cgeA1 VAL 144 HA 0.06 0.12 1.02 -0.75 4.13 4.58 1cgeA1 VAL 144 HB 0.08 -0.08 0.19 -0.04 2.12 2.27 1cgeA1 VAL 144 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 1cgeA1 VAL 144 HG23 0.14 0.03 0.03 -0.04 0.95 1.11 1cgeA1 THR 145 H 0.10 0.37 -0.16 -0.55 8.28 8.05 1cgeA1 THR 145 HA 0.11 0.23 0.67 -0.75 4.39 4.64 1cgeA1 THR 145 HB 0.12 0.08 0.08 -0.04 4.32 4.55 1cgeA1 THR 145 HG23 0.24 0.03 -0.25 -0.04 1.22 1.20 1cgeA1 PRO 146 HA 0.00 0.07 0.70 -0.51 4.44 4.70 1cgeA1 PRO 146 HB2 0.01 -0.02 0.12 -0.04 2.28 2.35 1cgeA1 PRO 146 HB3 0.03 -0.09 0.07 -0.04 2.02 1.99 1cgeA1 PRO 146 HG2 0.06 0.02 -0.04 -0.04 2.03 2.04 1cgeA1 PRO 146 HG3 0.08 0.14 0.05 -0.04 2.03 2.26 1cgeA1 PRO 146 HD2 0.14 0.19 -0.06 -0.04 3.68 3.91 1cgeA1 PRO 146 HD3 0.08 0.14 -0.47 -0.04 3.65 3.36 1cgeA1 LEU 147 H -0.04 -0.03 -0.45 -0.55 8.37 7.31 1cgeA1 LEU 147 HA -0.25 0.34 0.66 -0.75 4.35 4.34 1cgeA1 LEU 147 HB2 -0.10 -0.06 0.00 -0.04 1.64 1.45 1cgeA1 LEU 147 HB3 -0.53 -0.03 -0.18 -0.04 1.64 0.86 1cgeA1 LEU 147 HG -0.42 0.01 -0.02 -0.04 1.64 1.16 1cgeA1 LEU 147 HD13 -0.56 0.01 0.01 -0.04 0.93 0.35 1cgeA1 LEU 147 HD23 -0.42 -0.00 -0.04 -0.04 0.89 0.39 1cgeA1 THR 148 H -0.35 0.68 0.49 -0.55 8.28 8.54 1cgeA1 THR 148 HA -0.24 0.15 0.89 -0.75 4.39 4.44 1cgeA1 THR 148 HB -0.11 -0.04 0.00 -0.04 4.32 4.13 1cgeA1 THR 148 HG23 -0.10 0.03 -0.15 -0.04 1.22 0.95 1cgeA1 PHE 149 H 0.03 0.18 0.12 -0.55 8.34 8.11 1cgeA1 PHE 149 HA -0.04 0.41 1.14 -0.75 4.62 5.38 1cgeA1 PHE 149 HB2 -0.08 -0.05 0.02 -0.04 3.15 3.00 1cgeA1 PHE 149 HB3 -0.26 0.01 -0.12 -0.04 3.06 2.65 1cgeA1 PHE 149 HD2 -0.01 -0.02 -0.16 -0.04 7.28 7.05 1cgeA1 PHE 149 HE2 0.09 0.03 -0.13 -0.04 7.38 7.33 1cgeA1 PHE 149 HZ 0.07 0.04 -0.15 -0.04 7.32 7.24 1cgeA1 THR 150 H -0.00 0.73 0.37 -0.55 8.28 8.83 1cgeA1 THR 150 HA 0.02 0.15 1.01 -0.75 4.39 4.82 1cgeA1 THR 150 HB 0.00 -0.01 0.07 -0.04 4.32 4.34 1cgeA1 THR 150 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.97 1cgeA1 LYS 151 H -0.18 0.17 0.15 -0.55 8.42 8.01 1cgeA1 LYS 151 HA -1.10 0.21 0.79 -0.75 4.32 3.46 1cgeA1 LYS 151 HB2 -0.54 -0.01 0.03 -0.04 1.87 1.31 1cgeA1 LYS 151 HB3 -0.20 -0.03 0.16 -0.04 1.79 1.68 1cgeA1 LYS 151 HG2 -0.21 0.04 -0.30 -0.04 1.46 0.95 1cgeA1 LYS 151 HG3 -0.53 0.01 -0.04 -0.04 1.46 0.86 1cgeA1 LYS 151 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.69 1cgeA1 LYS 151 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 1cgeA1 LYS 151 HE2 0.08 0.03 -0.06 -0.04 2.99 3.00 1cgeA1 LYS 151 HE3 0.16 -0.02 -0.04 -0.04 2.99 3.05 1cgeA1 VAL 152 H -0.33 0.74 0.39 -0.55 8.24 8.49 1cgeA1 VAL 152 HA -0.10 0.09 0.91 -0.75 4.13 4.28 1cgeA1 VAL 152 HB -0.06 0.05 0.10 -0.04 2.12 2.17 1cgeA1 VAL 152 HG13 -0.11 0.02 -0.10 -0.04 0.97 0.74 1cgeA1 VAL 152 HG23 -0.07 0.10 -0.21 -0.04 0.95 0.72 1cgeA1 SER 153 H -0.04 0.15 0.15 -0.55 8.46 8.18 1cgeA1 SER 153 HA 0.01 0.14 0.69 -0.75 4.49 4.58 1cgeA1 SER 153 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 1cgeA1 SER 153 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 1cgeA1 GLU 154 H -0.02 0.20 -0.13 -0.55 8.60 8.11 1cgeA1 GLU 154 HA 0.01 0.13 0.28 -0.75 4.29 3.96 1cgeA1 GLU 154 HB2 0.01 -0.06 0.05 -0.04 2.09 2.06 1cgeA1 GLU 154 HB3 0.02 0.15 0.21 -0.04 1.99 2.32 1cgeA1 GLU 154 HG2 0.01 0.02 -0.12 -0.04 2.34 2.20 1cgeA1 GLU 154 HG3 0.01 -0.12 -0.67 -0.04 2.34 1.52 1cgeA1 GLY 155 H 0.01 0.11 0.08 -0.55 8.43 8.09 1cgeA1 GLY 155 HA2 0.00 0.00 0.29 -0.51 4.01 3.79 1cgeA1 GLY 155 HA3 -0.01 0.13 0.58 -0.51 4.01 4.20 1cgeA1 GLN 156 H -0.01 0.05 0.13 -0.55 8.47 8.10 1cgeA1 GLN 156 HA 0.01 0.07 0.42 -0.75 4.36 4.10 1cgeA1 ALA 157 H 0.01 0.33 0.12 -0.55 8.40 8.31 1cgeA1 ALA 157 HA -0.06 -0.01 0.38 -0.75 4.34 3.90 1cgeA1 ALA 157 HB3 0.00 0.03 -0.37 -0.04 1.41 1.03 1cgeA1 ASP 158 H -0.10 0.31 0.22 -0.55 8.40 8.29 1cgeA1 ASP 158 HA 0.04 0.09 0.64 -0.75 4.63 4.65 1cgeA1 ASP 158 HB2 -0.40 0.03 0.25 -0.04 2.71 2.55 1cgeA1 ASP 158 HB3 -0.79 0.08 0.08 -0.04 2.70 2.04 1cgeA1 ILE 159 H 0.01 0.40 0.21 -0.55 8.25 8.32 1cgeA1 ILE 159 HA 0.18 0.27 0.60 -0.75 4.18 4.48 1cgeA1 ILE 159 HB 0.18 -0.12 0.12 -0.04 1.89 2.02 1cgeA1 ILE 159 HG12 0.27 0.31 -0.03 -0.04 1.49 2.00 1cgeA1 ILE 159 HG13 0.02 -0.13 -0.22 -0.04 1.21 0.85 1cgeA1 ILE 159 HG23 0.22 0.02 -0.14 -0.04 0.93 0.99 1cgeA1 ILE 159 HD13 0.18 -0.02 -0.12 -0.04 0.88 0.88 1cgeA1 MET 160 H 0.14 0.31 0.06 -0.55 8.47 8.43 1cgeA1 MET 160 HA 0.12 0.17 0.88 -0.75 4.52 4.94 1cgeA1 MET 160 HB2 0.12 0.00 0.12 -0.04 2.15 2.35 1cgeA1 MET 160 HB3 0.11 -0.04 -0.03 -0.04 2.03 2.03 1cgeA1 MET 160 HG2 0.09 0.12 -0.27 -0.04 2.63 2.52 1cgeA1 MET 160 HG3 0.07 -0.01 -0.06 -0.04 2.56 2.52 1cgeA1 MET 160 HE3 0.05 -0.02 -0.07 -0.04 2.10 2.02 1cgeA1 ILE 161 H 0.12 0.75 0.44 -0.55 8.25 9.02 1cgeA1 ILE 161 HA 0.09 0.36 1.09 -0.75 4.18 4.96 1cgeA1 ILE 161 HB 0.11 -0.07 0.11 -0.04 1.89 2.00 1cgeA1 ILE 161 HG12 0.10 0.04 -0.07 -0.04 1.49 1.52 1cgeA1 ILE 161 HG13 0.15 -0.02 -0.40 -0.04 1.21 0.91 1cgeA1 ILE 161 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 1cgeA1 ILE 161 HD13 0.15 -0.02 -0.15 -0.04 0.88 0.82 1cgeA1 SER 162 H 0.05 0.64 0.41 -0.55 8.46 9.01 1cgeA1 SER 162 HA 0.05 0.08 0.85 -0.75 4.49 4.71 1cgeA1 SER 162 HB2 0.03 0.03 -0.03 -0.04 3.95 3.94 1cgeA1 SER 162 HB3 0.06 0.02 -0.23 -0.04 3.93 3.74 1cgeA1 PHE 163 H 0.26 0.21 0.08 -0.55 8.34 8.34 1cgeA1 PHE 163 HA 0.06 0.26 0.97 -0.75 4.62 5.16 1cgeA1 PHE 163 HB2 0.01 -0.01 0.00 -0.04 3.15 3.10 1cgeA1 PHE 163 HB3 0.04 0.04 0.01 -0.04 3.06 3.12 1cgeA1 PHE 163 HD2 -0.17 0.13 -0.12 -0.04 7.28 7.07 1cgeA1 PHE 163 HE2 -0.75 0.04 -0.04 -0.04 7.38 6.59 1cgeA1 PHE 163 HZ -0.55 -0.02 -0.05 -0.04 7.32 6.65 1cgeA1 VAL 164 H 0.05 0.63 0.28 -0.55 8.24 8.65 1cgeA1 VAL 164 HA 0.06 0.21 0.84 -0.75 4.13 4.48 1cgeA1 VAL 164 HB -0.11 0.01 0.04 -0.04 2.12 2.03 1cgeA1 VAL 164 HG13 -0.12 0.00 -0.29 -0.04 0.97 0.53 1cgeA1 VAL 164 HG23 -0.63 -0.01 -0.27 -0.04 0.95 -0.00 1cgeA1 ARG 165 H 0.09 0.36 0.12 -0.55 8.46 8.48 1cgeA1 ARG 165 HA 0.21 0.04 0.70 -0.75 4.34 4.53 1cgeA1 ARG 165 HB2 0.10 0.01 0.05 -0.04 1.90 2.01 1cgeA1 ARG 165 HB3 0.08 -0.06 -0.05 -0.04 1.80 1.73 1cgeA1 ARG 165 HG2 0.08 -0.00 -0.15 -0.04 1.67 1.56 1cgeA1 ARG 165 HG3 0.09 0.04 -0.04 -0.04 1.67 1.72 1cgeA1 ARG 165 HD2 0.06 0.04 -0.07 -0.04 3.22 3.20 1cgeA1 ARG 165 HD3 0.06 0.01 -0.09 -0.04 3.22 3.16 1cgeA1 GLY 166 H 0.25 0.02 0.06 -0.55 8.43 8.22 1cgeA1 GLY 166 HA2 0.18 0.26 0.28 -0.51 4.01 4.22 1cgeA1 GLY 166 HA3 0.14 0.06 0.28 -0.51 4.01 3.98 1cgeA1 ASP 167 H 0.10 0.14 0.18 -0.55 8.40 8.26 1cgeA1 ASP 167 HA 0.03 0.01 0.61 -0.75 4.63 4.52 1cgeA1 ASP 167 HB2 0.02 0.04 0.13 -0.04 2.71 2.86 1cgeA1 ASP 167 HB3 0.04 0.02 0.20 -0.04 2.70 2.92 1cgeA1 HIS 168 H -0.26 0.17 0.12 -0.55 8.41 7.89 1cgeA1 HIS 168 HA 0.01 0.27 0.93 -0.75 4.63 5.09 1cgeA1 HIS 168 HB2 -0.05 0.01 0.15 -0.04 3.26 3.33 1cgeA1 HIS 168 HB3 0.02 0.03 -0.08 -0.04 3.20 3.14 1cgeA1 HIS 168 HD2 -0.29 0.01 -0.08 -0.04 6.97 6.56 1cgeA1 HIS 168 HE1 -0.67 0.10 -0.09 -0.04 7.75 7.05 1cgeA1 ARG 169 H -0.05 0.12 -0.23 -0.55 8.46 7.74 1cgeA1 ARG 169 HA -0.05 0.02 0.30 -0.75 4.34 3.87 1cgeA1 ASP 170 H -0.27 0.02 -0.70 -0.55 8.40 6.90 1cgeA1 ASP 170 HA -0.08 0.24 0.85 -0.75 4.63 4.88 1cgeA1 ASP 170 HB2 -0.02 -0.03 0.09 -0.04 2.71 2.71 1cgeA1 ASP 170 HB3 0.07 0.10 -0.02 -0.04 2.70 2.81 1cgeA1 ASN 171 H -0.05 0.17 0.03 -0.55 8.53 8.13 1cgeA1 ASN 171 HD21 -0.04 -0.00 -0.06 -0.04 7.03 6.88 1cgeA1 ASN 171 HD22 -0.05 0.01 0.01 -0.04 7.74 7.66 1cgeA1 ASN 171 HA -0.09 0.27 0.66 -0.75 4.76 4.85 1cgeA1 ASN 171 HB2 -0.05 0.00 0.08 -0.04 2.88 2.87 1cgeA1 ASN 171 HB3 -0.06 0.03 0.17 -0.04 2.79 2.89 1cgeA1 SER 172 H -0.18 0.06 -0.61 -0.55 8.46 7.19 1cgeA1 SER 172 HA -0.12 0.22 0.78 -0.75 4.49 4.61 1cgeA1 SER 172 HB2 -0.26 -0.00 -0.22 -0.04 3.95 3.43 1cgeA1 SER 172 HB3 -0.58 -0.05 0.02 -0.04 3.93 3.27 1cgeA1 PRO 173 HA -0.06 0.04 0.34 -0.51 4.44 4.25 1cgeA1 PRO 173 HB2 0.05 0.07 -0.19 -0.04 2.28 2.16 1cgeA1 PRO 173 HB3 -0.03 -0.10 -0.01 -0.04 2.02 1.84 1cgeA1 PRO 173 HG2 0.00 0.07 -0.04 -0.04 2.03 2.02 1cgeA1 PRO 173 HG3 -0.02 0.02 -0.03 -0.04 2.03 1.97 1cgeA1 PRO 173 HD2 -0.06 0.18 0.04 -0.04 3.68 3.80 1cgeA1 PRO 173 HD3 -0.09 0.11 -0.20 -0.04 3.65 3.43 1cgeA1 PHE 174 H 0.25 0.43 0.05 -0.55 8.34 8.52 1cgeA1 PHE 174 HA 0.13 0.24 0.66 -0.75 4.62 4.90 1cgeA1 PHE 174 HB2 0.10 -0.18 0.10 -0.04 3.15 3.13 1cgeA1 PHE 174 HB3 0.06 -0.06 0.15 -0.04 3.06 3.17 1cgeA1 PHE 174 HD2 -0.04 -0.02 -0.21 -0.04 7.28 6.97 1cgeA1 PHE 174 HE2 -0.24 -0.04 -0.41 -0.04 7.38 6.64 1cgeA1 PHE 174 HZ -0.67 0.15 -0.22 -0.04 7.32 6.54 1cgeA1 ASP 175 H 0.28 0.24 0.14 -0.55 8.40 8.51 1cgeA1 ASP 175 HA 0.11 0.17 0.86 -0.75 4.63 5.01 1cgeA1 ASP 175 HB2 0.06 0.01 0.14 -0.04 2.71 2.88 1cgeA1 ASP 175 HB3 0.10 0.01 -0.07 -0.04 2.70 2.69 1cgeA1 GLY 176 H 0.10 -0.13 -0.01 -0.55 8.43 7.85 1cgeA1 GLY 176 HA2 0.03 -0.09 0.31 -0.51 4.01 3.75 1cgeA1 GLY 176 HA3 0.02 0.16 0.53 -0.51 4.01 4.21 1cgeA1 PRO 177 HA -0.08 -0.01 0.25 -0.51 4.44 4.10 1cgeA1 PRO 177 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.25 1cgeA1 PRO 177 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 1cgeA1 PRO 177 HG2 -0.02 -0.00 0.10 -0.04 2.03 2.06 1cgeA1 PRO 177 HG3 -0.04 0.20 0.13 -0.04 2.03 2.27 1cgeA1 PRO 177 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 1cgeA1 PRO 177 HD3 -0.00 0.01 0.23 -0.04 3.65 3.84 1cgeA1 GLY 178 H -0.08 0.01 0.08 -0.55 8.43 7.89 1cgeA1 GLY 178 HA2 -0.05 -0.03 0.27 -0.51 4.01 3.69 1cgeA1 GLY 178 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 1cgeA1 GLY 179 H -0.03 0.03 0.12 -0.55 8.43 8.00 1cgeA1 GLY 179 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.80 1cgeA1 GLY 179 HA3 0.00 0.09 0.42 -0.51 4.01 4.02 1cgeA1 ASN 180 H 0.05 0.11 0.17 -0.55 8.53 8.32 1cgeA1 ASN 180 HD21 0.08 0.00 0.00 -0.04 7.03 7.07 1cgeA1 ASN 180 HD22 0.18 0.05 -0.00 -0.04 7.74 7.93 1cgeA1 ASN 180 HA 0.03 0.02 0.52 -0.75 4.76 4.58 1cgeA1 ASN 180 HB2 0.27 -0.05 0.13 -0.04 2.88 3.19 1cgeA1 ASN 180 HB3 0.27 0.07 -0.00 -0.04 2.79 3.08 1cgeA1 LEU 181 H -0.03 0.13 0.26 -0.55 8.37 8.18 1cgeA1 LEU 181 HA -0.21 0.16 0.67 -0.75 4.35 4.22 1cgeA1 LEU 181 HB2 0.03 0.01 0.07 -0.04 1.64 1.72 1cgeA1 LEU 181 HB3 -0.13 -0.04 0.05 -0.04 1.64 1.48 1cgeA1 LEU 181 HG -0.27 0.11 0.09 -0.04 1.64 1.53 1cgeA1 LEU 181 HD13 -0.58 -0.02 0.01 -0.04 0.93 0.31 1cgeA1 LEU 181 HD23 -0.87 0.01 -0.20 -0.04 0.89 -0.21 1cgeA1 ALA 182 H 0.07 0.18 0.20 -0.55 8.40 8.31 1cgeA1 ALA 182 HA -0.06 0.15 0.63 -0.75 4.34 4.30 1cgeA1 ALA 182 HB3 -0.13 0.02 -0.04 -0.04 1.41 1.22 1cgeA1 HIS 183 H -0.24 0.65 0.35 -0.55 8.41 8.62 1cgeA1 HIS 183 HA -0.08 0.06 0.39 -0.75 4.63 4.24 1cgeA1 HIS 183 HB2 -0.30 0.04 0.12 -0.04 3.26 3.08 1cgeA1 HIS 183 HB3 -0.04 0.12 0.12 -0.04 3.20 3.35 1cgeA1 HIS 183 HD2 -0.12 -0.00 -0.19 -0.04 6.97 6.61 1cgeA1 HIS 183 HE1 0.60 -0.08 -0.13 -0.04 7.75 8.10 1cgeA1 ALA 184 H -0.22 0.26 0.20 -0.55 8.40 8.10 1cgeA1 ALA 184 HA -0.31 0.32 0.95 -0.75 4.34 4.56 1cgeA1 ALA 184 HB3 -0.07 -0.02 -0.05 -0.04 1.41 1.23 1cgeA1 PHE 185 H 0.04 0.59 0.13 -0.55 8.34 8.55 1cgeA1 PHE 185 HA -0.15 0.09 0.81 -0.75 4.62 4.62 1cgeA1 PHE 185 HB2 -0.08 0.09 0.07 -0.04 3.15 3.18 1cgeA1 PHE 185 HB3 -0.11 -0.01 0.00 -0.04 3.06 2.90 1cgeA1 PHE 185 HD2 -0.17 0.14 0.01 -0.04 7.28 7.21 1cgeA1 PHE 185 HE2 -0.46 -0.04 -0.12 -0.04 7.38 6.72 1cgeA1 PHE 185 HZ -0.06 -0.09 -0.12 -0.04 7.32 7.01 1cgeA1 GLN 186 H -0.02 0.03 0.13 -0.55 8.47 8.06 1cgeA1 GLN 186 HE21 0.04 0.28 -0.04 -0.04 6.97 7.21 1cgeA1 GLN 186 HE22 -0.20 -0.11 -0.01 -0.04 7.69 7.32 1cgeA1 GLN 186 HA -0.07 0.38 0.41 -0.75 4.36 4.32 1cgeA1 GLN 186 HB2 -0.10 -0.07 0.06 -0.04 2.15 1.99 1cgeA1 GLN 186 HB3 -0.13 0.12 0.10 -0.04 2.02 2.06 1cgeA1 GLN 186 HG2 -0.11 -0.12 0.10 -0.04 2.40 2.23 1cgeA1 GLN 186 HG3 -0.10 -0.04 0.05 -0.04 2.39 2.26 1cgeA1 PRO 187 HA -0.97 0.06 0.27 -0.51 4.44 3.29 1cgeA1 PRO 187 HB2 -0.68 -0.07 -0.47 -0.04 2.28 1.02 1cgeA1 PRO 187 HB3 -2.24 -0.05 -0.26 -0.04 2.02 -0.57 1cgeA1 PRO 187 HG2 -0.35 0.11 -0.34 -0.04 2.03 1.40 1cgeA1 PRO 187 HG3 -0.49 0.35 -0.08 -0.04 2.03 1.76 1cgeA1 PRO 187 HD2 -0.23 0.16 -0.01 -0.04 3.68 3.56 1cgeA1 PRO 187 HD3 -0.14 0.24 0.05 -0.04 3.65 3.75 1cgeA1 GLY 188 H -1.15 0.24 0.10 -0.55 8.43 7.07 1cgeA1 GLY 188 HA2 -0.25 -0.02 0.32 -0.51 4.01 3.55 1cgeA1 GLY 188 HA3 -0.21 0.15 0.63 -0.51 4.01 4.08 1cgeA1 PRO 189 HA 0.09 0.17 0.60 -0.51 4.44 4.80 1cgeA1 PRO 189 HB2 0.01 -0.01 0.09 -0.04 2.28 2.33 1cgeA1 PRO 189 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 1cgeA1 PRO 189 HG2 -0.03 0.01 0.05 -0.04 2.03 2.01 1cgeA1 PRO 189 HG3 -0.02 0.03 0.08 -0.04 2.03 2.09 1cgeA1 PRO 189 HD2 -0.07 0.14 0.24 -0.04 3.68 3.94 1cgeA1 PRO 189 HD3 -0.04 0.11 0.17 -0.04 3.65 3.86 1cgeA1 GLY 190 H 0.04 0.08 0.17 -0.55 8.43 8.18 1cgeA1 GLY 190 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 1cgeA1 GLY 190 HA3 -0.03 -0.05 0.40 -0.51 4.01 3.82 1cgeA1 ILE 191 H -0.11 0.07 0.24 -0.55 8.25 7.90 1cgeA1 ILE 191 HA -0.13 0.04 0.33 -0.75 4.18 3.66 1cgeA1 ILE 191 HB -0.89 -0.00 -0.13 -0.04 1.89 0.83 1cgeA1 ILE 191 HG12 -0.20 -0.05 0.12 -0.04 1.49 1.31 1cgeA1 ILE 191 HG13 -0.23 0.09 0.06 -0.04 1.21 1.09 1cgeA1 ILE 191 HG23 -0.47 -0.02 0.02 -0.04 0.93 0.42 1cgeA1 ILE 191 HD13 -0.34 -0.01 -0.01 -0.04 0.88 0.48 1cgeA1 GLY 192 H -0.08 0.35 -0.41 -0.55 8.43 7.74 1cgeA1 GLY 192 HA2 -0.03 0.06 0.24 -0.51 4.01 3.77 1cgeA1 GLY 192 HA3 -0.08 -0.01 -0.02 -0.51 4.01 3.40 1cgeA1 GLY 193 H 0.10 0.29 -0.28 -0.55 8.43 8.00 1cgeA1 GLY 193 HA2 0.25 0.14 0.37 -0.51 4.01 4.26 1cgeA1 GLY 193 HA3 0.56 0.05 0.33 -0.51 4.01 4.44 1cgeA1 ASP 194 H 0.18 0.56 -0.27 -0.55 8.40 8.32 1cgeA1 ASP 194 HA 0.13 -0.05 0.65 -0.75 4.63 4.60 1cgeA1 ASP 194 HB2 0.08 0.01 0.14 -0.04 2.71 2.90 1cgeA1 ASP 194 HB3 0.11 -0.00 0.05 -0.04 2.70 2.81 1cgeA1 ALA 195 H 0.05 0.50 0.31 -0.55 8.40 8.71 1cgeA1 ALA 195 HA -0.22 0.20 1.10 -0.75 4.34 4.66 1cgeA1 ALA 195 HB3 -0.21 -0.01 -0.04 -0.04 1.41 1.10 1cgeA1 HIS 196 H -0.31 0.83 0.42 -0.55 8.41 8.80 1cgeA1 HIS 196 HA -0.19 0.24 1.10 -0.75 4.63 5.03 1cgeA1 HIS 196 HB2 -0.32 0.02 0.09 -0.04 3.26 3.01 1cgeA1 HIS 196 HB3 -0.04 -0.05 -0.12 -0.04 3.20 2.94 1cgeA1 HIS 196 HD2 0.06 0.14 -0.36 -0.04 6.97 6.76 1cgeA1 HIS 196 HE1 0.32 -0.04 -0.10 -0.04 7.75 7.88 1cgeA1 PHE 197 H -0.13 0.65 0.43 -0.55 8.34 8.74 1cgeA1 PHE 197 HA -0.21 0.17 1.03 -0.75 4.62 4.86 1cgeA1 PHE 197 HB2 -1.04 -0.04 0.11 -0.04 3.15 2.13 1cgeA1 PHE 197 HB3 -0.80 0.05 -0.03 -0.04 3.06 2.24 1cgeA1 PHE 197 HD2 -0.82 0.08 -0.11 -0.04 7.28 6.38 1cgeA1 PHE 197 HE2 -0.30 -0.01 -0.23 -0.04 7.38 6.79 1cgeA1 PHE 197 HZ -0.23 0.00 -0.12 -0.04 7.32 6.92 1cgeA1 ASP 198 H -0.18 0.72 0.34 -0.55 8.40 8.74 1cgeA1 ASP 198 HA -0.55 0.18 0.61 -0.75 4.63 4.12 1cgeA1 ASP 198 HB2 -1.39 0.06 0.04 -0.04 2.71 1.38 1cgeA1 ASP 198 HB3 -0.28 0.02 0.28 -0.04 2.70 2.68 1cgeA1 GLU 199 H 0.08 1.01 0.47 -0.55 8.60 9.61 1cgeA1 GLU 199 HA 0.43 0.05 0.40 -0.75 4.29 4.41 1cgeA1 GLU 199 HB2 0.20 0.01 -0.14 -0.04 2.09 2.11 1cgeA1 GLU 199 HB3 0.11 -0.06 -0.16 -0.04 1.99 1.84 1cgeA1 GLU 199 HG2 0.10 0.01 -0.05 -0.04 2.34 2.37 1cgeA1 GLU 199 HG3 0.10 0.02 -0.06 -0.04 2.34 2.36 1cgeA1 ASP 200 H 0.00 -0.01 -0.35 -0.55 8.40 7.50 1cgeA1 ASP 200 HA -0.01 0.13 0.45 -0.75 4.63 4.44 1cgeA1 ASP 200 HB2 -0.03 -0.03 -0.06 -0.04 2.71 2.55 1cgeA1 ASP 200 HB3 -0.03 0.01 -0.11 -0.04 2.70 2.53 1cgeA1 GLU 201 H -0.14 0.35 -0.43 -0.55 8.60 7.84 1cgeA1 GLU 201 HA -0.26 0.00 0.61 -0.75 4.29 3.88 1cgeA1 GLU 201 HB2 -1.56 0.05 -0.08 -0.04 2.09 0.46 1cgeA1 GLU 201 HB3 -0.79 -0.05 0.05 -0.04 1.99 1.16 1cgeA1 GLU 201 HG2 -0.28 0.07 0.11 -0.04 2.34 2.20 1cgeA1 GLU 201 HG3 -0.62 -0.05 0.09 -0.04 2.34 1.72 1cgeA1 ARG 202 H -0.32 0.12 0.12 -0.55 8.46 7.82 1cgeA1 ARG 202 HA -0.17 0.13 0.80 -0.75 4.34 4.36 1cgeA1 ARG 202 HB2 -0.13 -0.00 0.06 -0.04 1.90 1.79 1cgeA1 ARG 202 HB3 -0.19 0.02 0.17 -0.04 1.80 1.76 1cgeA1 ARG 202 HG2 -0.06 0.08 -0.17 -0.04 1.67 1.48 1cgeA1 ARG 202 HG3 -0.06 -0.01 -0.01 -0.04 1.67 1.55 1cgeA1 ARG 202 HD2 -0.11 0.05 -0.21 -0.04 3.22 2.91 1cgeA1 ARG 202 HD3 -0.06 -0.03 -0.11 -0.04 3.22 2.98 1cgeA1 TRP 203 H 0.03 0.14 0.08 -0.55 7.97 7.67 1cgeA1 TRP 203 HE1 0.11 0.22 -0.31 -0.04 10.20 10.19 1cgeA1 TRP 203 HA 0.01 0.37 0.77 -0.75 4.62 5.01 1cgeA1 TRP 203 HB2 -0.04 -0.09 0.09 -0.04 3.23 3.15 1cgeA1 TRP 203 HB3 -0.01 -0.07 0.01 -0.04 3.23 3.12 1cgeA1 TRP 203 HD1 0.03 -0.04 -0.01 -0.04 7.22 7.15 1cgeA1 TRP 203 HE3 0.02 0.07 -0.15 -0.04 7.59 7.49 1cgeA1 TRP 203 HZ2 -0.04 0.11 0.10 -0.04 7.44 7.57 1cgeA1 TRP 203 HZ3 0.06 -0.05 -0.19 -0.04 7.13 6.90 1cgeA1 TRP 203 HH2 0.02 -0.05 -0.13 -0.04 7.19 6.98 1cgeA1 THR 204 H 0.19 0.59 0.28 -0.55 8.28 8.79 1cgeA1 THR 204 HA 0.06 0.29 0.96 -0.75 4.39 4.95 1cgeA1 THR 204 HB 0.00 -0.20 0.06 -0.04 4.32 4.15 1cgeA1 THR 204 HG23 -0.05 0.08 -0.42 -0.04 1.22 0.78 1cgeA1 ASN 205 H 0.03 0.19 0.10 -0.55 8.53 8.31 1cgeA1 ASN 205 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 1cgeA1 ASN 205 HD22 0.04 -0.02 0.02 -0.04 7.74 7.74 1cgeA1 ASN 205 HA 0.04 0.10 0.83 -0.75 4.76 4.98 1cgeA1 ASN 205 HB2 0.06 0.04 0.20 -0.04 2.88 3.13 1cgeA1 ASN 205 HB3 0.05 0.01 -0.02 -0.04 2.79 2.80 1cgeA1 ASN 206 H -0.03 0.12 -0.04 -0.55 8.53 8.04 1cgeA1 ASN 206 HD21 0.04 0.06 -0.05 -0.04 7.03 7.04 1cgeA1 ASN 206 HD22 0.06 0.12 -0.15 -0.04 7.74 7.73 1cgeA1 ASN 206 HA 0.04 0.24 0.58 -0.75 4.76 4.86 1cgeA1 ASN 206 HB2 0.22 -0.23 0.23 -0.04 2.88 3.06 1cgeA1 ASN 206 HB3 0.13 0.18 0.06 -0.04 2.79 3.11 1cgeA1 PHE 207 H 0.42 0.19 0.11 -0.55 8.34 8.51 1cgeA1 PHE 207 HA 0.29 0.09 0.40 -0.75 4.62 4.64 1cgeA1 PHE 207 HB2 0.10 -0.00 0.06 -0.04 3.15 3.27 1cgeA1 PHE 207 HB3 0.14 0.05 0.02 -0.04 3.06 3.23 1cgeA1 PHE 207 HD2 0.17 -0.00 0.01 -0.04 7.28 7.41 1cgeA1 PHE 207 HE2 0.02 0.06 -0.17 -0.04 7.38 7.25 1cgeA1 PHE 207 HZ -0.02 0.06 -0.01 -0.04 7.32 7.31 1cgeA1 ARG 208 H 0.10 -0.06 -0.41 -0.55 8.46 7.53 1cgeA1 ARG 208 HA 0.01 0.04 0.42 -0.75 4.34 4.05 1cgeA1 ARG 208 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 1cgeA1 ARG 208 HB3 -0.02 -0.06 -0.07 -0.04 1.80 1.61 1cgeA1 ARG 208 HG2 -0.05 0.02 -0.10 -0.04 1.67 1.50 1cgeA1 ARG 208 HG3 -0.11 0.14 -0.21 -0.04 1.67 1.44 1cgeA1 ARG 208 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.14 1cgeA1 ARG 208 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 1cgeA1 GLU 209 H -0.16 0.09 0.14 -0.55 8.60 8.13 1cgeA1 GLU 209 HA -0.34 -0.11 0.24 -0.75 4.29 3.33 1cgeA1 GLU 209 HB2 -0.49 -0.00 0.12 -0.04 2.09 1.68 1cgeA1 GLU 209 HB3 -1.48 0.04 -0.09 -0.04 1.99 0.41 1cgeA1 GLU 209 HG2 -0.22 -0.01 0.06 -0.04 2.34 2.12 1cgeA1 GLU 209 HG3 -0.18 0.01 0.09 -0.04 2.34 2.22 1cgeA1 TYR 210 H -0.59 0.04 0.11 -0.55 8.29 7.30 1cgeA1 TYR 210 HA -0.49 -0.01 0.33 -0.75 4.56 3.64 1cgeA1 TYR 210 HB2 -0.60 0.39 0.35 -0.04 3.06 3.16 1cgeA1 TYR 210 HB3 -0.75 -0.03 0.07 -0.04 2.98 2.23 1cgeA1 TYR 210 HD2 -1.06 -0.03 0.03 -0.04 7.15 6.05 1cgeA1 TYR 210 HE2 -0.44 -0.01 -0.00 -0.04 6.85 6.36 1cgeA1 ASN 211 H 0.08 0.04 0.05 -0.55 8.53 8.16 1cgeA1 ASN 211 HD21 -0.10 0.03 -0.23 -0.04 7.03 6.69 1cgeA1 ASN 211 HD22 -0.54 0.40 -0.15 -0.04 7.74 7.42 1cgeA1 ASN 211 HA -0.01 0.08 0.39 -0.75 4.76 4.46 1cgeA1 ASN 211 HB2 -0.66 0.29 0.04 -0.04 2.88 2.50 1cgeA1 ASN 211 HB3 -0.34 -0.08 0.11 -0.04 2.79 2.44 1cgeA1 LEU 212 H 0.18 0.65 0.35 -0.55 8.37 9.01 1cgeA1 LEU 212 HA 0.17 0.09 0.33 -0.75 4.35 4.20 1cgeA1 LEU 212 HB2 0.12 0.05 0.10 -0.04 1.64 1.87 1cgeA1 LEU 212 HB3 0.03 0.00 0.12 -0.04 1.64 1.75 1cgeA1 LEU 212 HG -0.29 -0.02 -0.25 -0.04 1.64 1.04 1cgeA1 LEU 212 HD13 -1.21 0.00 -0.04 -0.04 0.93 -0.36 1cgeA1 LEU 212 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.69 1cgeA1 HIS 213 H 0.12 0.17 -0.07 -0.55 8.41 8.08 1cgeA1 HIS 213 HA -0.04 0.12 0.30 -0.75 4.63 4.26 1cgeA1 HIS 213 HB2 -0.01 0.00 0.12 -0.04 3.26 3.34 1cgeA1 HIS 213 HB3 0.02 -0.04 0.03 -0.04 3.20 3.18 1cgeA1 HIS 213 HD2 -0.06 0.18 0.10 -0.04 6.97 7.15 1cgeA1 HIS 213 HE1 -0.04 0.08 -0.05 -0.04 7.75 7.70 1cgeA1 ARG 214 H 0.04 0.10 -0.36 -0.55 8.46 7.68 1cgeA1 ARG 214 HA -0.13 0.07 0.40 -0.75 4.34 3.93 1cgeA1 ARG 214 HB2 0.23 -0.06 0.02 -0.04 1.90 2.05 1cgeA1 ARG 214 HB3 0.06 0.05 0.06 -0.04 1.80 1.93 1cgeA1 ARG 214 HG2 -0.03 0.02 0.04 -0.04 1.67 1.65 1cgeA1 ARG 214 HG3 0.02 0.02 -0.22 -0.04 1.67 1.45 1cgeA1 ARG 214 HD2 0.01 -0.06 0.10 -0.04 3.22 3.23 1cgeA1 ARG 214 HD3 0.07 -0.11 0.08 -0.04 3.22 3.22 1cgeA1 VAL 215 H 0.18 0.34 -0.24 -0.55 8.24 7.96 1cgeA1 VAL 215 HA 0.20 0.13 0.48 -0.75 4.13 4.18 1cgeA1 VAL 215 HB 0.30 0.08 0.06 -0.04 2.12 2.52 1cgeA1 VAL 215 HG13 0.34 -0.00 -0.14 -0.04 0.97 1.13 1cgeA1 VAL 215 HG23 0.52 0.03 -0.05 -0.04 0.95 1.40 1cgeA1 ALA 216 H 0.06 0.67 -0.09 -0.55 8.40 8.49 1cgeA1 ALA 216 HA 0.31 -0.00 0.25 -0.75 4.34 4.14 1cgeA1 ALA 216 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 1cgeA1 ALA 217 H -0.02 0.48 -0.31 -0.55 8.40 7.99 1cgeA1 ALA 217 HA 0.13 0.03 0.34 -0.75 4.34 4.08 1cgeA1 ALA 217 HB3 -0.14 0.03 0.06 -0.04 1.41 1.32 1cgeA1 HIS 218 H 0.20 0.31 -0.42 -0.55 8.41 7.95 1cgeA1 HIS 218 HA 0.15 -0.00 0.32 -0.75 4.63 4.34 1cgeA1 HIS 218 HB2 0.08 0.14 0.11 -0.04 3.26 3.55 1cgeA1 HIS 218 HB3 0.10 0.07 0.17 -0.04 3.20 3.50 1cgeA1 HIS 218 HD2 0.12 -0.07 -0.42 -0.04 6.97 6.55 1cgeA1 HIS 218 HE1 0.06 -0.01 -0.70 -0.04 7.75 7.05 1cgeA1 GLU 219 H 0.23 0.58 -0.01 -0.55 8.60 8.85 1cgeA1 GLU 219 HA 0.22 0.04 0.30 -0.75 4.29 4.09 1cgeA1 GLU 219 HB2 -0.06 0.05 -0.06 -0.04 2.09 1.98 1cgeA1 GLU 219 HB3 -0.12 -0.03 -0.14 -0.04 1.99 1.66 1cgeA1 GLU 219 HG2 0.12 0.21 -0.07 -0.04 2.34 2.56 1cgeA1 GLU 219 HG3 -0.28 -0.05 -0.18 -0.04 2.34 1.78 1cgeA1 LEU 220 H -0.02 0.52 -0.46 -0.55 8.37 7.86 1cgeA1 LEU 220 HA -0.22 0.04 0.38 -0.75 4.35 3.80 1cgeA1 LEU 220 HB2 -0.12 0.31 0.04 -0.04 1.64 1.82 1cgeA1 LEU 220 HB3 -0.35 -0.01 -0.13 -0.04 1.64 1.11 1cgeA1 LEU 220 HG -1.07 -0.02 -0.08 -0.04 1.64 0.43 1cgeA1 LEU 220 HD13 -0.27 -0.00 -0.12 -0.04 0.93 0.50 1cgeA1 LEU 220 HD23 -1.02 -0.02 -0.19 -0.04 0.89 -0.39 1cgeA1 GLY 221 H -0.22 0.39 -0.51 -0.55 8.43 7.54 1cgeA1 GLY 221 HA2 -1.39 0.00 0.34 -0.51 4.01 2.45 1cgeA1 GLY 221 HA3 -0.60 0.06 0.27 -0.51 4.01 3.23 1cgeA1 HIS 222 H -0.38 0.28 -0.28 -0.55 8.41 7.49 1cgeA1 HIS 222 HA -0.18 0.27 0.39 -0.75 4.63 4.35 1cgeA1 HIS 222 HB2 -0.14 0.15 0.02 -0.04 3.26 3.26 1cgeA1 HIS 222 HB3 -0.15 0.00 -0.29 -0.04 3.20 2.72 1cgeA1 HIS 222 HD2 0.03 -0.11 -0.04 -0.04 6.97 6.80 1cgeA1 HIS 222 HE1 -0.56 -0.16 -0.15 -0.04 7.75 6.83 1cgeA1 SER 223 H -0.06 0.36 -0.25 -0.55 8.46 7.97 1cgeA1 SER 223 HA 0.10 0.29 0.41 -0.75 4.49 4.54 1cgeA1 SER 223 HB2 -0.02 0.01 0.03 -0.04 3.95 3.94 1cgeA1 SER 223 HB3 0.20 0.03 0.11 -0.04 3.93 4.23 1cgeA1 LEU 224 H -0.11 0.30 -0.65 -0.55 8.37 7.36 1cgeA1 LEU 224 HA 0.48 0.09 0.79 -0.75 4.35 4.96 1cgeA1 LEU 224 HB2 -0.24 0.06 0.07 -0.04 1.64 1.50 1cgeA1 LEU 224 HB3 0.18 -0.07 0.13 -0.04 1.64 1.84 1cgeA1 LEU 224 HG -0.15 0.18 -0.08 -0.04 1.64 1.55 1cgeA1 LEU 224 HD13 -0.21 -0.04 -0.08 -0.04 0.93 0.56 1cgeA1 LEU 224 HD23 0.31 -0.01 -0.11 -0.04 0.89 1.04 1cgeA1 GLY 225 H -0.04 0.37 -0.21 -0.55 8.43 8.00 1cgeA1 GLY 225 HA2 -0.09 0.02 0.33 -0.51 4.01 3.76 1cgeA1 GLY 225 HA3 -0.04 0.21 0.99 -0.51 4.01 4.66 1cgeA1 LEU 226 H -0.15 0.43 0.08 -0.55 8.37 8.19 1cgeA1 LEU 226 HA -0.07 0.10 0.62 -0.75 4.35 4.25 1cgeA1 LEU 226 HB2 -0.30 -0.05 -0.17 -0.04 1.64 1.08 1cgeA1 LEU 226 HB3 -0.12 0.03 -0.01 -0.04 1.64 1.50 1cgeA1 LEU 226 HG -0.19 0.09 -0.11 -0.04 1.64 1.39 1cgeA1 LEU 226 HD13 -0.28 -0.04 -0.00 -0.04 0.93 0.57 1cgeA1 LEU 226 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.60 1cgeA1 SER 227 H -0.03 0.08 0.13 -0.55 8.46 8.09 1cgeA1 SER 227 HA 0.02 0.19 0.79 -0.75 4.49 4.74 1cgeA1 SER 227 HB2 -0.04 -0.11 0.19 -0.04 3.95 3.95 1cgeA1 SER 227 HB3 -0.04 0.06 0.04 -0.04 3.93 3.95 1cgeA1 HIS 228 H -0.03 0.07 0.13 -0.55 8.41 8.03 1cgeA1 HIS 228 HA 0.04 0.29 0.60 -0.75 4.63 4.81 1cgeA1 HIS 228 HB2 0.06 -0.08 0.08 -0.04 3.26 3.28 1cgeA1 HIS 228 HB3 0.06 0.09 0.12 -0.04 3.20 3.43 1cgeA1 HIS 228 HD2 0.19 0.13 -0.12 -0.04 6.97 7.13 1cgeA1 HIS 228 HE1 0.06 -0.02 0.02 -0.04 7.75 7.77 1cgeA1 SER 229 H 0.20 0.47 0.00 -0.55 8.46 8.59 1cgeA1 SER 229 HA 0.11 0.18 0.72 -0.75 4.49 4.74 1cgeA1 SER 229 HB2 0.10 0.08 -0.04 -0.04 3.95 4.04 1cgeA1 SER 229 HB3 0.16 -0.00 -0.17 -0.04 3.93 3.87 1cgeA1 THR 230 H 0.11 0.14 0.11 -0.55 8.28 8.08 1cgeA1 THR 230 HA 0.19 0.27 0.79 -0.75 4.39 4.89 1cgeA1 THR 230 HB 0.09 0.00 0.14 -0.04 4.32 4.51 1cgeA1 THR 230 HG23 0.08 0.03 -0.06 -0.04 1.22 1.23 1cgeA1 ASP 231 H 0.12 -0.01 -0.15 -0.55 8.40 7.82 1cgeA1 ASP 231 HA -0.02 0.18 0.75 -0.75 4.63 4.79 1cgeA1 ASP 231 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 1cgeA1 ASP 231 HB3 -0.02 -0.18 0.03 -0.04 2.70 2.50 1cgeA1 ILE 232 H -0.23 0.27 0.16 -0.55 8.25 7.90 1cgeA1 ILE 232 HA -1.85 0.14 0.33 -0.75 4.18 2.05 1cgeA1 ILE 232 HB -0.52 0.05 0.09 -0.04 1.89 1.48 1cgeA1 ILE 232 HG12 -0.16 -0.00 -0.02 -0.04 1.49 1.27 1cgeA1 ILE 232 HG13 -0.25 0.01 -0.13 -0.04 1.21 0.80 1cgeA1 ILE 232 HG23 -0.15 0.00 0.05 -0.04 0.93 0.79 1cgeA1 ILE 232 HD13 -0.22 0.01 0.02 -0.04 0.88 0.66 1cgeA1 GLY 233 H -0.16 -0.10 -0.59 -0.55 8.43 7.03 1cgeA1 GLY 233 HA2 -0.11 0.22 0.58 -0.51 4.01 4.19 1cgeA1 GLY 233 HA3 -0.08 -0.05 0.22 -0.51 4.01 3.59 1cgeA1 ALA 234 H -0.06 0.41 -0.25 -0.55 8.40 7.95 1cgeA1 ALA 234 HA 0.01 0.01 0.78 -0.75 4.34 4.38 1cgeA1 ALA 234 HB3 0.07 -0.01 0.05 -0.04 1.41 1.49 1cgeA1 LEU 235 H 0.04 -0.03 0.22 -0.55 8.37 8.06 1cgeA1 LEU 235 HA 0.09 0.19 0.45 -0.75 4.35 4.33 1cgeA1 LEU 235 HB2 -0.01 -0.15 0.18 -0.04 1.64 1.62 1cgeA1 LEU 235 HB3 0.15 0.08 -0.05 -0.04 1.64 1.78 1cgeA1 LEU 235 HG 0.07 0.07 -0.06 -0.04 1.64 1.68 1cgeA1 LEU 235 HD13 -0.05 0.05 -0.02 -0.04 0.93 0.87 1cgeA1 LEU 235 HD23 -0.18 0.01 -0.18 -0.04 0.89 0.49 1cgeA1 MET 236 H 0.14 -0.11 -0.18 -0.55 8.47 7.77 1cgeA1 MET 236 HA -0.11 0.24 0.39 -0.75 4.52 4.29 1cgeA1 MET 236 HB2 0.09 -0.16 0.00 -0.04 2.15 2.05 1cgeA1 MET 236 HB3 0.01 0.16 0.14 -0.04 2.03 2.29 1cgeA1 MET 236 HG2 0.19 -0.17 -0.01 -0.04 2.63 2.59 1cgeA1 MET 236 HG3 -0.04 0.10 -0.04 -0.04 2.56 2.54 1cgeA1 MET 236 HE3 -0.90 0.02 -0.23 -0.04 2.10 0.96 1cgeA1 TYR 237 H 0.30 0.26 -0.85 -0.55 8.29 7.45 1cgeA1 TYR 237 HA 0.05 0.12 0.47 -0.75 4.56 4.45 1cgeA1 TYR 237 HB2 0.04 0.06 0.01 -0.04 3.06 3.13 1cgeA1 TYR 237 HB3 0.04 0.14 0.00 -0.04 2.98 3.12 1cgeA1 TYR 237 HD2 0.01 0.10 -0.25 -0.04 7.15 6.96 1cgeA1 TYR 237 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 1cgeA1 PRO 238 HA -0.39 0.12 0.38 -0.51 4.44 4.03 1cgeA1 PRO 238 HB2 -0.42 -0.02 -0.05 -0.04 2.28 1.76 1cgeA1 PRO 238 HB3 -0.55 0.02 0.08 -0.04 2.02 1.52 1cgeA1 PRO 238 HG2 -0.39 0.01 0.07 -0.04 2.03 1.68 1cgeA1 PRO 238 HG3 -1.17 0.05 0.10 -0.04 2.03 0.97 1cgeA1 PRO 238 HD2 -1.13 0.03 0.17 -0.04 3.68 2.71 1cgeA1 PRO 238 HD3 -0.29 0.24 0.33 -0.04 3.65 3.89 1cgeA1 SER 239 H -0.51 0.06 -0.27 -0.55 8.46 7.20 1cgeA1 SER 239 HA -0.05 0.08 0.69 -0.75 4.49 4.45 1cgeA1 SER 239 HB2 0.27 -0.00 -0.03 -0.04 3.95 4.14 1cgeA1 SER 239 HB3 0.12 0.06 -0.02 -0.04 3.93 4.06 1cgeA1 TYR 240 H 0.16 0.09 0.15 -0.55 8.29 8.14 1cgeA1 TYR 240 HA 0.07 0.13 0.53 -0.75 4.56 4.53 1cgeA1 TYR 240 HB2 0.01 0.04 0.11 -0.04 3.06 3.17 1cgeA1 TYR 240 HB3 0.14 -0.03 0.14 -0.04 2.98 3.20 1cgeA1 TYR 240 HD2 0.16 0.04 -0.14 -0.04 7.15 7.17 1cgeA1 TYR 240 HE2 0.11 0.05 -0.06 -0.04 6.85 6.91 1cgeA1 THR 241 H -0.44 0.33 0.22 -0.55 8.28 7.85 1cgeA1 THR 241 HA -0.05 0.07 0.59 -0.75 4.39 4.25 1cgeA1 THR 241 HB -0.04 -0.04 -0.07 -0.04 4.32 4.12 1cgeA1 THR 241 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 1cgeA1 PHE 242 H 0.02 0.28 0.12 -0.55 8.34 8.21 1cgeA1 PHE 242 HA -0.18 0.14 0.71 -0.75 4.62 4.55 1cgeA1 PHE 242 HB2 -0.32 0.04 -0.23 -0.04 3.15 2.60 1cgeA1 PHE 242 HB3 0.00 0.04 0.01 -0.04 3.06 3.07 1cgeA1 PHE 242 HD2 -0.14 0.10 -0.07 -0.04 7.28 7.13 1cgeA1 PHE 242 HE2 -0.66 -0.00 -0.24 -0.04 7.38 6.44 1cgeA1 PHE 242 HZ -0.27 0.13 -0.16 -0.04 7.32 6.98 1cgeA1 SER 243 H -0.63 0.22 0.10 -0.55 8.46 7.60 1cgeA1 SER 243 HA -0.08 0.27 0.96 -0.75 4.49 4.89 1cgeA1 SER 243 HB2 -0.08 0.02 0.19 -0.04 3.95 4.04 1cgeA1 SER 243 HB3 -0.10 0.04 -0.05 -0.04 3.93 3.78 1cgeA1 GLY 244 H -2.24 0.05 -0.11 -0.55 8.43 5.58 1cgeA1 GLY 244 HA2 -1.22 -0.01 0.29 -0.51 4.01 2.56 1cgeA1 GLY 244 HA3 -0.18 0.25 0.81 -0.51 4.01 4.39 1cgeA1 ASP 245 H -0.35 0.18 -0.47 -0.55 8.40 7.21 1cgeA1 ASP 245 HA -0.09 0.21 0.90 -0.75 4.63 4.90 1cgeA1 ASP 245 HB2 -0.09 0.01 -0.01 -0.04 2.71 2.57 1cgeA1 ASP 245 HB3 -0.06 0.03 -0.12 -0.04 2.70 2.51 1cgeA1 VAL 246 H 0.00 0.24 0.02 -0.55 8.24 7.95 1cgeA1 VAL 246 HA -0.08 0.16 0.91 -0.75 4.13 4.37 1cgeA1 VAL 246 HB -0.02 0.00 -0.02 -0.04 2.12 2.05 1cgeA1 VAL 246 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.94 1cgeA1 VAL 246 HG23 -0.23 0.03 -0.13 -0.04 0.95 0.58 1cgeA1 GLN 247 H -0.09 0.28 0.08 -0.55 8.47 8.20 1cgeA1 GLN 247 HE21 -0.03 -0.02 0.08 -0.04 6.97 6.96 1cgeA1 GLN 247 HE22 -0.03 0.60 0.18 -0.04 7.69 8.41 1cgeA1 GLN 247 HA -0.11 0.18 0.71 -0.75 4.36 4.38 1cgeA1 GLN 247 HB2 -0.07 -0.01 -0.07 -0.04 2.15 1.97 1cgeA1 GLN 247 HB3 -0.07 0.06 0.03 -0.04 2.02 2.00 1cgeA1 GLN 247 HG2 -0.05 -0.12 -0.45 -0.04 2.40 1.74 1cgeA1 GLN 247 HG3 -0.04 0.01 -0.09 -0.04 2.39 2.22 1cgeA1 LEU 248 H -0.16 0.18 0.11 -0.55 8.37 7.95 1cgeA1 LEU 248 HA -0.18 0.01 0.65 -0.75 4.35 4.08 1cgeA1 LEU 248 HB2 -0.16 0.02 0.06 -0.04 1.64 1.53 1cgeA1 LEU 248 HB3 -0.19 -0.04 0.02 -0.04 1.64 1.39 1cgeA1 LEU 248 HG -0.39 0.02 0.03 -0.04 1.64 1.26 1cgeA1 LEU 248 HD13 -0.41 0.04 -0.11 -0.04 0.93 0.40 1cgeA1 LEU 248 HD23 -0.98 -0.01 -0.13 -0.04 0.89 -0.28 1cgeA1 ALA 249 H -0.05 -0.02 0.28 -0.55 8.40 8.07 1cgeA1 ALA 249 HA -0.03 0.24 0.62 -0.75 4.34 4.42 1cgeA1 ALA 249 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1cgeA1 GLN 250 H -0.01 0.23 0.16 -0.55 8.47 8.30 1cgeA1 GLN 250 HE21 0.02 0.07 -0.01 -0.04 6.97 7.01 1cgeA1 GLN 250 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 1cgeA1 GLN 250 HA 0.01 0.15 0.34 -0.75 4.36 4.11 1cgeA1 GLN 250 HB2 0.00 0.07 0.15 -0.04 2.15 2.32 1cgeA1 GLN 250 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1cgeA1 GLN 250 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 1cgeA1 GLN 250 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.34 1cgeA1 ASP 251 H 0.02 0.04 -0.25 -0.55 8.40 7.67 1cgeA1 ASP 251 HA 0.04 0.15 0.35 -0.75 4.63 4.41 1cgeA1 ASP 251 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 1cgeA1 ASP 251 HB3 0.05 -0.08 0.03 -0.04 2.70 2.65 1cgeA1 ASP 252 H 0.05 0.07 -0.23 -0.55 8.40 7.74 1cgeA1 ASP 252 HA 0.18 0.14 0.48 -0.75 4.63 4.67 1cgeA1 ASP 252 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 1cgeA1 ASP 252 HB3 0.31 0.14 0.05 -0.04 2.70 3.16 1cgeA1 ILE 253 H 0.05 0.41 -0.16 -0.55 8.25 8.00 1cgeA1 ILE 253 HA 0.12 0.09 0.43 -0.75 4.18 4.07 1cgeA1 ILE 253 HB 0.03 0.04 0.17 -0.04 1.89 2.09 1cgeA1 ILE 253 HG12 -0.00 0.04 -0.01 -0.04 1.49 1.48 1cgeA1 ILE 253 HG13 -0.02 0.02 -0.12 -0.04 1.21 1.05 1cgeA1 ILE 253 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 1cgeA1 ILE 253 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 1cgeA1 ASP 254 H 0.06 0.66 -0.02 -0.55 8.40 8.55 1cgeA1 ASP 254 HA 0.06 0.05 0.41 -0.75 4.63 4.39 1cgeA1 ASP 254 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 1cgeA1 ASP 254 HB3 0.04 0.01 0.01 -0.04 2.70 2.71 1cgeA1 GLY 255 H 0.09 0.31 -0.34 -0.55 8.43 7.94 1cgeA1 GLY 255 HA2 0.04 0.03 0.37 -0.51 4.01 3.95 1cgeA1 GLY 255 HA3 0.08 0.06 0.31 -0.51 4.01 3.95 1cgeA1 ILE 256 H 0.19 0.52 -0.08 -0.55 8.25 8.32 1cgeA1 ILE 256 HA 0.14 0.11 0.45 -0.75 4.18 4.13 1cgeA1 ILE 256 HB 0.39 -0.01 0.11 -0.04 1.89 2.35 1cgeA1 ILE 256 HG12 0.44 -0.00 -0.02 -0.04 1.49 1.87 1cgeA1 ILE 256 HG13 0.42 -0.03 -0.01 -0.04 1.21 1.54 1cgeA1 ILE 256 HG23 0.33 0.03 0.03 -0.04 0.93 1.28 1cgeA1 ILE 256 HD13 0.06 0.01 0.00 -0.04 0.88 0.91 1cgeA1 GLN 257 H 0.14 0.47 -0.18 -0.55 8.47 8.35 1cgeA1 GLN 257 HE21 0.05 -0.12 0.04 -0.04 6.97 6.90 1cgeA1 GLN 257 HE22 0.07 0.37 0.19 -0.04 7.69 8.28 1cgeA1 GLN 257 HA 0.14 0.17 0.35 -0.75 4.36 4.27 1cgeA1 GLN 257 HB2 0.08 0.05 0.10 -0.04 2.15 2.34 1cgeA1 GLN 257 HB3 0.07 -0.14 -0.07 -0.04 2.02 1.85 1cgeA1 GLN 257 HG2 0.11 0.23 -0.02 -0.04 2.40 2.68 1cgeA1 GLN 257 HG3 0.12 0.08 0.09 -0.04 2.39 2.64 1cgeA1 ALA 258 H 0.05 0.41 -0.38 -0.55 8.40 7.94 1cgeA1 ALA 258 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 1cgeA1 ALA 258 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1cgeA1 ILE 259 H -0.03 0.24 -0.51 -0.55 8.25 7.40 1cgeA1 ILE 259 HA -0.17 0.11 0.75 -0.75 4.18 4.11 1cgeA1 ILE 259 HB -0.41 0.06 0.22 -0.04 1.89 1.71 1cgeA1 ILE 259 HG12 -0.15 -0.05 -0.03 -0.04 1.49 1.23 1cgeA1 ILE 259 HG13 -0.09 0.04 0.02 -0.04 1.21 1.14 1cgeA1 ILE 259 HG23 -0.74 0.01 -0.03 -0.04 0.93 0.13 1cgeA1 ILE 259 HD13 -0.09 -0.00 -0.05 -0.04 0.88 0.70 1cgeA1 TYR 260 H 0.01 0.46 0.17 -0.55 8.29 8.38 1cgeA1 TYR 260 HA 0.05 0.17 0.74 -0.75 4.56 4.77 1cgeA1 TYR 260 HB2 0.08 0.06 0.08 -0.04 3.06 3.25 1cgeA1 TYR 260 HB3 0.07 -0.10 0.11 -0.04 2.98 3.01 1cgeA1 TYR 260 HD2 0.09 0.02 0.03 -0.04 7.15 7.25 1cgeA1 TYR 260 HE2 0.13 0.12 0.07 -0.04 6.85 7.13 1cgeA1 GLY 261 H 0.10 0.40 0.02 -0.55 8.43 8.40 1cgeA1 GLY 261 HA2 0.06 0.04 0.38 -0.51 4.01 3.98 1cgeA1 GLY 261 HA3 0.08 0.09 0.70 -0.51 4.01 4.37 1cgeA1 ARG 262 H 0.06 0.07 0.17 -0.55 8.46 8.20 1cgeA1 ARG 262 HA 0.07 0.37 0.62 -0.75 4.34 4.65 1cgeA1 ARG 262 HB2 0.04 -0.05 0.02 -0.04 1.90 1.87 1cgeA1 ARG 262 HB3 0.04 -0.05 0.04 -0.04 1.80 1.79 1cgeA1 ARG 262 HG2 0.05 0.09 0.00 -0.04 1.67 1.77 1cgeA1 ARG 262 HG3 0.04 0.00 0.05 -0.04 1.67 1.73 1cgeA1 ARG 262 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1cgeA1 ARG 262 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 1cgeA1 SER 263 H 0.05 0.36 -0.14 -0.55 8.46 8.18 1cgeA1 SER 263 HA 0.04 0.16 -0.40 -0.75 4.49 3.54 1cgeA1 SER 263 HB2 0.05 0.06 -0.24 -0.04 3.95 3.78 1cgeA1 SER 263 HB3 0.03 -0.10 -0.01 -0.04 3.93 3.81