============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 6 0.900 10.346 4.915 42.346 -99.200 -91.000 TRP 24 1.040 9.594 14.175 46.283 -99.200 -91.000 TRP6 24 1.020 9.439 12.239 47.633 -99.200 -91.000 HIS 31 0.900 16.956 1.990 43.112 -99.200 -91.000 PHE 33 1.000 11.625 5.889 35.632 -99.200 -91.000 HIS 38 0.900 8.888 19.764 33.707 -99.200 -91.000 HIS 47 0.900 6.862 17.017 29.972 -99.200 -91.000 PHE 51 1.000 -8.625 7.730 31.965 -99.200 -91.000 TYR 52 0.840 -0.100 10.769 33.597 -99.200 -91.000 TYR 53 0.840 -1.056 3.146 40.916 -99.200 -91.000 TYR 55 0.840 4.619 4.884 42.517 -99.200 -91.000 TYR 59 0.840 10.953 3.870 57.531 -99.200 -91.000 PHE 60 1.000 4.856 9.981 58.283 -99.200 -91.000 PHE 62 1.000 7.575 7.712 66.116 -99.200 -91.000 TYR 77 0.840 -2.785 15.531 54.267 -99.200 -91.000 TYR 79 0.840 -3.098 18.674 49.051 -99.200 -91.000 TYR 81 0.840 -0.827 24.255 43.366 -99.200 -91.000 TYR 84 0.840 -10.589 25.506 41.906 -99.200 -91.000 TRP 99 1.040 -3.191 5.831 70.906 -99.200 -91.000 TRP6 99 1.020 -3.637 8.063 71.534 -99.200 -91.000 TYR 105 0.840 11.692 0.251 67.775 -99.200 -91.000 TYR 108 0.840 3.962 3.925 63.390 -99.200 -91.000 TYR 111 0.840 2.106 2.137 47.300 -99.200 -91.000 PHE 116 1.000 -6.600 10.223 41.910 -99.200 -91.000 PHE 125 1.000 1.440 19.924 46.410 -99.200 -91.000 HIS 132 0.900 8.809 16.326 63.582 -99.200 -91.000 HIS 138 0.900 18.493 4.774 47.106 -99.200 -91.000 PHE 142 1.000 8.802 4.062 46.910 -99.200 -91.000 PHE 143 1.000 4.951 12.593 43.714 -99.200 -91.000 PHE 146 1.000 1.786 2.763 36.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg6A1 GLN 120 HA 0.02 -0.12 0.19 -0.75 4.36 3.71 1dg6A1 GLN 120 HB2 0.02 -0.01 -0.06 -0.04 2.15 2.05 1dg6A1 GLN 120 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1dg6A1 GLN 120 HG2 0.02 -0.02 0.02 -0.04 2.40 2.38 1dg6A1 GLN 120 HG3 0.03 0.01 0.07 -0.04 2.39 2.47 1dg6A1 GLN 120 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.87 1dg6A1 GLN 120 HE22 0.03 0.07 -0.33 -0.04 7.69 7.42 1dg6A1 ARG 121 H 0.03 0.07 0.05 -0.55 8.46 8.06 1dg6A1 ARG 121 HA 0.06 -0.04 0.31 -0.75 4.34 3.91 1dg6A1 ARG 121 HB2 0.05 0.12 0.21 -0.04 1.90 2.24 1dg6A1 ARG 121 HB3 0.05 -0.04 0.08 -0.04 1.80 1.84 1dg6A1 ARG 121 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1dg6A1 ARG 121 HG3 0.02 -0.00 -0.33 -0.04 1.67 1.32 1dg6A1 ARG 121 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1dg6A1 ARG 121 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1dg6A1 VAL 122 H 0.09 0.08 -0.06 -0.55 8.24 7.80 1dg6A1 VAL 122 HA 0.11 0.42 0.84 -0.75 4.13 4.74 1dg6A1 VAL 122 HB 0.06 -0.13 0.18 -0.04 2.12 2.19 1dg6A1 VAL 122 HG13 0.21 0.02 -0.03 -0.04 0.97 1.12 1dg6A1 VAL 122 HG23 0.07 0.02 -0.20 -0.04 0.95 0.80 1dg6A1 ALA 123 H 0.15 0.64 0.22 -0.55 8.40 8.87 1dg6A1 ALA 123 HA 0.23 0.22 0.77 -0.75 4.34 4.81 1dg6A1 ALA 123 HB3 0.33 0.00 -0.07 -0.04 1.41 1.63 1dg6A1 ALA 124 H -0.00 0.60 0.39 -0.55 8.40 8.84 1dg6A1 ALA 124 HA -0.76 0.16 0.75 -0.75 4.34 3.74 1dg6A1 ALA 124 HB3 -0.31 -0.01 -0.02 -0.04 1.41 1.03 1dg6A1 HIS 125 H -0.86 0.58 0.29 -0.55 8.41 7.87 1dg6A1 HIS 125 HA -0.24 0.14 0.70 -0.75 4.63 4.48 1dg6A1 HIS 125 HB2 0.04 -0.01 0.01 -0.04 3.26 3.26 1dg6A1 HIS 125 HB3 -0.04 0.00 0.17 -0.04 3.20 3.29 1dg6A1 HIS 125 HD2 0.10 0.23 -0.16 -0.04 6.97 7.10 1dg6A1 HIS 125 HE1 -1.29 -0.03 -0.14 -0.04 7.75 6.25 1dg6A1 ILE 126 H -0.52 0.78 0.40 -0.55 8.25 8.37 1dg6A1 ILE 126 HA -0.07 0.11 0.99 -0.75 4.18 4.46 1dg6A1 ILE 126 HB -0.02 0.07 0.07 -0.04 1.89 1.96 1dg6A1 ILE 126 HG12 -0.61 0.15 0.07 -0.04 1.49 1.07 1dg6A1 ILE 126 HG13 -0.75 -0.07 -0.12 -0.04 1.21 0.23 1dg6A1 ILE 126 HG23 -0.18 -0.02 -0.23 -0.04 0.93 0.46 1dg6A1 ILE 126 HD13 -0.20 0.00 -0.18 -0.04 0.88 0.46 1dg6A1 THR 127 H 0.16 0.15 0.26 -0.55 8.28 8.30 1dg6A1 THR 127 HA 0.30 0.25 1.29 -0.75 4.39 5.47 1dg6A1 THR 127 HB 0.42 0.16 0.32 -0.04 4.32 5.17 1dg6A1 THR 127 HG23 0.28 -0.03 -0.24 -0.04 1.22 1.19 1dg6A1 GLY 128 H 0.49 0.63 0.25 -0.55 8.43 9.25 1dg6A1 GLY 128 HA2 0.21 0.05 0.62 -0.51 4.01 4.37 1dg6A1 GLY 128 HA3 0.21 0.16 0.34 -0.51 4.01 4.21 1dg6A1 THR 129 H 0.08 0.16 0.21 -0.55 8.28 8.18 1dg6A1 THR 129 HA 0.12 0.21 0.83 -0.75 4.39 4.80 1dg6A1 THR 129 HB 0.06 -0.04 0.17 -0.04 4.32 4.47 1dg6A1 THR 129 HG23 0.08 0.04 -0.02 -0.04 1.22 1.27 1dg6A1 ARG 130 H 0.11 0.30 -0.14 -0.55 8.46 8.17 1dg6A1 ARG 130 HA 0.11 -0.07 -0.01 -0.75 4.34 3.61 1dg6A1 ARG 130 HB2 0.16 -0.00 -0.16 -0.04 1.90 1.86 1dg6A1 ARG 130 HB3 0.08 0.23 0.46 -0.04 1.80 2.53 1dg6A1 ARG 130 HG2 0.07 0.06 0.06 -0.04 1.67 1.81 1dg6A1 ARG 130 HG3 0.06 -0.03 0.04 -0.04 1.67 1.70 1dg6A1 ARG 130 HD2 0.07 0.03 0.02 -0.04 3.22 3.30 1dg6A1 ARG 130 HD3 0.10 -0.19 0.05 -0.04 3.22 3.15 1dg6A1 LYS 142 HA -0.18 -0.03 0.16 -0.75 4.32 3.52 1dg6A1 LYS 142 HB2 -0.06 -0.01 -0.01 -0.04 1.87 1.75 1dg6A1 LYS 142 HB3 -0.23 0.01 0.06 -0.04 1.79 1.59 1dg6A1 LYS 142 HG2 -0.39 0.00 0.06 -0.04 1.46 1.10 1dg6A1 LYS 142 HG3 0.11 -0.02 0.06 -0.04 1.46 1.57 1dg6A1 LYS 142 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1dg6A1 LYS 142 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1dg6A1 LYS 142 HE2 -0.04 0.01 0.03 -0.04 2.99 2.96 1dg6A1 LYS 142 HE3 0.16 0.00 0.03 -0.04 2.99 3.14 1dg6A1 ASN 143 H 0.01 0.24 0.12 -0.55 8.53 8.35 1dg6A1 ASN 143 HA -0.02 0.12 0.55 -0.75 4.76 4.66 1dg6A1 ASN 143 HB2 -0.00 -0.03 -0.03 -0.04 2.88 2.78 1dg6A1 ASN 143 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 1dg6A1 ASN 143 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 1dg6A1 ASN 143 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 1dg6A1 GLU 144 H 0.03 0.08 -0.04 -0.55 8.60 8.13 1dg6A1 GLU 144 HA 0.01 -0.03 0.17 -0.75 4.29 3.68 1dg6A1 GLU 144 HB2 0.03 -0.05 0.07 -0.04 2.09 2.11 1dg6A1 GLU 144 HB3 0.05 0.04 0.00 -0.04 1.99 2.05 1dg6A1 GLU 144 HG2 0.01 0.24 -0.17 -0.04 2.34 2.37 1dg6A1 GLU 144 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 1dg6A1 LYS 145 H -0.02 0.05 0.16 -0.55 8.42 8.06 1dg6A1 LYS 145 HA -0.05 0.00 0.87 -0.75 4.32 4.39 1dg6A1 LYS 145 HB2 -0.04 -0.08 0.06 -0.04 1.87 1.77 1dg6A1 LYS 145 HB3 -0.06 0.08 0.04 -0.04 1.79 1.82 1dg6A1 LYS 145 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1dg6A1 LYS 145 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 1dg6A1 LYS 145 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.53 1dg6A1 LYS 145 HD3 -0.01 0.31 -0.23 -0.04 1.68 1.71 1dg6A1 LYS 145 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 1dg6A1 LYS 145 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1dg6A1 ALA 146 H -0.17 0.13 0.13 -0.55 8.40 7.94 1dg6A1 ALA 146 HA -0.41 0.00 0.51 -0.75 4.34 3.69 1dg6A1 ALA 146 HB3 -0.64 0.01 0.03 -0.04 1.41 0.76 1dg6A1 LEU 147 H -0.11 0.05 0.06 -0.55 8.37 7.81 1dg6A1 LEU 147 HA -0.13 0.13 0.54 -0.75 4.35 4.13 1dg6A1 LEU 147 HB2 -1.06 -0.03 -0.06 -0.04 1.64 0.45 1dg6A1 LEU 147 HB3 -0.39 -0.06 -0.01 -0.04 1.64 1.14 1dg6A1 LEU 147 HG -0.11 0.06 0.00 -0.04 1.64 1.55 1dg6A1 LEU 147 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1dg6A1 LEU 147 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.78 1dg6A1 GLY 148 H -0.02 0.06 0.04 -0.55 8.43 7.95 1dg6A1 GLY 148 HA2 0.12 -0.04 0.19 -0.51 4.01 3.77 1dg6A1 GLY 148 HA3 0.19 0.00 0.06 -0.51 4.01 3.76 1dg6A1 ARG 149 H 0.10 0.56 0.30 -0.55 8.46 8.86 1dg6A1 ARG 149 HA 0.00 0.18 0.85 -0.75 4.34 4.62 1dg6A1 ARG 149 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 1dg6A1 ARG 149 HB3 -0.01 0.07 0.02 -0.04 1.80 1.83 1dg6A1 ARG 149 HG2 -0.00 0.15 -0.07 -0.04 1.67 1.71 1dg6A1 ARG 149 HG3 0.03 -0.12 -0.27 -0.04 1.67 1.27 1dg6A1 ARG 149 HD2 0.00 0.02 -0.03 -0.04 3.22 3.18 1dg6A1 ARG 149 HD3 0.03 -0.15 -0.00 -0.04 3.22 3.05 1dg6A1 LYS 150 H -0.03 0.16 0.13 -0.55 8.42 8.12 1dg6A1 LYS 150 HA 0.11 0.12 0.59 -0.75 4.32 4.39 1dg6A1 LYS 150 HB2 -0.18 -0.00 0.33 -0.04 1.87 1.98 1dg6A1 LYS 150 HB3 -0.13 -0.05 0.12 -0.04 1.79 1.68 1dg6A1 LYS 150 HG2 -0.10 0.03 -0.39 -0.04 1.46 0.96 1dg6A1 LYS 150 HG3 0.01 0.07 -0.02 -0.04 1.46 1.47 1dg6A1 LYS 150 HD2 -1.49 -0.05 -0.26 -0.04 1.69 -0.15 1dg6A1 LYS 150 HD3 -0.63 -0.05 -0.19 -0.04 1.68 0.77 1dg6A1 LYS 150 HE2 -0.17 -0.06 -0.08 -0.04 2.99 2.64 1dg6A1 LYS 150 HE3 -0.15 0.09 -0.08 -0.04 2.99 2.81 1dg6A1 ILE 151 H 0.04 0.74 0.47 -0.55 8.25 8.95 1dg6A1 ILE 151 HA -0.23 0.03 0.79 -0.75 4.18 4.02 1dg6A1 ILE 151 HB -0.18 0.06 0.20 -0.04 1.89 1.94 1dg6A1 ILE 151 HG12 -0.26 -0.01 -0.01 -0.04 1.49 1.17 1dg6A1 ILE 151 HG13 -0.08 0.06 0.01 -0.04 1.21 1.15 1dg6A1 ILE 151 HG23 -1.36 -0.04 -0.11 -0.04 0.93 -0.62 1dg6A1 ILE 151 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.57 1dg6A1 ASN 152 H -0.21 0.15 0.14 -0.55 8.53 8.07 1dg6A1 ASN 152 HA -0.03 0.25 0.94 -0.75 4.76 5.16 1dg6A1 ASN 152 HB2 -0.03 -0.07 -0.01 -0.04 2.88 2.73 1dg6A1 ASN 152 HB3 -0.06 0.12 -0.20 -0.04 2.79 2.61 1dg6A1 ASN 152 HD21 -0.07 -0.02 -0.03 -0.04 7.03 6.87 1dg6A1 ASN 152 HD22 -0.08 0.04 -0.08 -0.04 7.74 7.58 1dg6A1 SER 153 H -0.43 0.07 -0.05 -0.55 8.46 7.50 1dg6A1 SER 153 HA -0.07 0.27 0.82 -0.75 4.49 4.76 1dg6A1 SER 153 HB2 -0.10 -0.00 0.19 -0.04 3.95 4.00 1dg6A1 SER 153 HB3 -0.12 0.03 0.03 -0.04 3.93 3.83 1dg6A1 TRP 154 H -0.17 0.05 -0.42 -0.55 7.97 6.87 1dg6A1 TRP 154 HA 0.06 0.14 0.43 -0.75 4.62 4.50 1dg6A1 TRP 154 HB2 0.07 -0.03 -0.19 -0.04 3.23 3.04 1dg6A1 TRP 154 HB3 0.07 0.03 -0.16 -0.04 3.23 3.13 1dg6A1 TRP 154 HD1 0.12 0.05 -0.03 -0.04 7.22 7.32 1dg6A1 TRP 154 HE1 -0.05 0.04 0.08 -0.04 10.20 10.23 1dg6A1 TRP 154 HE3 0.09 0.05 -0.65 -0.04 7.59 7.04 1dg6A1 TRP 154 HZ2 -0.17 -0.01 -0.06 -0.04 7.44 7.15 1dg6A1 TRP 154 HZ3 0.07 0.03 -0.54 -0.04 7.13 6.64 1dg6A1 TRP 154 HH2 -0.04 0.07 -0.12 -0.04 7.19 7.05 1dg6A1 GLU 155 H 0.33 0.62 0.26 -0.55 8.60 9.27 1dg6A1 GLU 155 HA 0.12 -0.02 0.29 -0.75 4.29 3.93 1dg6A1 GLU 155 HB2 0.13 0.09 0.04 -0.04 2.09 2.30 1dg6A1 GLU 155 HB3 0.16 -0.12 0.23 -0.04 1.99 2.22 1dg6A1 GLU 155 HG2 0.06 -0.03 0.04 -0.04 2.34 2.37 1dg6A1 GLU 155 HG3 0.08 0.10 -0.12 -0.04 2.34 2.35 1dg6A1 SER 156 H 0.08 0.09 0.19 -0.55 8.46 8.28 1dg6A1 SER 156 HA 0.09 0.18 0.74 -0.75 4.49 4.74 1dg6A1 SER 156 HB2 0.07 -0.02 0.12 -0.04 3.95 4.08 1dg6A1 SER 156 HB3 0.09 0.08 0.00 -0.04 3.93 4.06 1dg6A1 SER 157 H 0.06 -0.00 -0.05 -0.55 8.46 7.93 1dg6A1 SER 157 HA 0.04 0.20 0.84 -0.75 4.49 4.83 1dg6A1 SER 157 HB2 0.03 -0.01 -0.10 -0.04 3.95 3.84 1dg6A1 SER 157 HB3 0.03 0.05 0.01 -0.04 3.93 3.98 1dg6A1 ARG 158 H 0.04 0.15 0.12 -0.55 8.46 8.21 1dg6A1 ARG 158 HA 0.07 0.20 0.65 -0.75 4.34 4.51 1dg6A1 ARG 158 HB2 0.06 0.02 0.17 -0.04 1.90 2.11 1dg6A1 ARG 158 HB3 0.04 -0.02 0.26 -0.04 1.80 2.04 1dg6A1 ARG 158 HG2 0.08 0.03 0.12 -0.04 1.67 1.86 1dg6A1 ARG 158 HG3 0.05 0.00 0.09 -0.04 1.67 1.78 1dg6A1 ARG 158 HD2 0.03 -0.01 0.03 -0.04 3.22 3.24 1dg6A1 ARG 158 HD3 0.04 -0.01 -0.23 -0.04 3.22 2.98 1dg6A1 SER 159 H 0.06 0.34 0.28 -0.55 8.46 8.60 1dg6A1 SER 159 HA 0.00 0.26 0.99 -0.75 4.49 4.98 1dg6A1 SER 159 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.95 1dg6A1 SER 159 HB3 -0.03 -0.01 0.14 -0.04 3.93 4.00 1dg6A1 GLY 160 H 0.06 0.28 0.02 -0.55 8.43 8.25 1dg6A1 GLY 160 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 1dg6A1 GLY 160 HA3 -0.05 0.17 0.40 -0.51 4.01 4.01 1dg6A1 HIS 161 H -0.24 0.17 0.00 -0.55 8.41 7.79 1dg6A1 HIS 161 HA 0.10 1.25 2.12 -0.75 4.63 7.34 1dg6A1 HIS 161 HB2 0.25 -0.03 -0.02 -0.04 3.26 3.42 1dg6A1 HIS 161 HB3 0.14 -0.02 0.13 -0.04 3.20 3.40 1dg6A1 HIS 161 HD2 0.44 -0.02 -0.11 -0.04 6.97 7.24 1dg6A1 HIS 161 HE1 0.06 -0.03 -0.06 -0.04 7.75 7.68 1dg6A1 SER 162 H 0.11 -0.03 -0.22 -0.55 8.46 7.78 1dg6A1 SER 162 HA 0.22 0.55 1.20 -0.75 4.49 5.70 1dg6A1 SER 162 HB2 0.07 0.12 0.05 -0.04 3.95 4.15 1dg6A1 SER 162 HB3 0.11 -0.15 0.16 -0.04 3.93 4.02 1dg6A1 PHE 163 H -0.04 0.62 0.36 -0.55 8.34 8.73 1dg6A1 PHE 163 HA 0.04 0.10 0.81 -0.75 4.62 4.82 1dg6A1 PHE 163 HB2 0.03 0.02 0.04 -0.04 3.15 3.20 1dg6A1 PHE 163 HB3 0.05 -0.01 -0.25 -0.04 3.06 2.81 1dg6A1 PHE 163 HD2 0.05 0.08 -0.27 -0.04 7.28 7.10 1dg6A1 PHE 163 HE2 0.03 0.04 -0.24 -0.04 7.38 7.17 1dg6A1 PHE 163 HZ 0.05 -0.00 -0.23 -0.04 7.32 7.10 1dg6A1 LEU 164 H 0.17 0.24 0.20 -0.55 8.37 8.43 1dg6A1 LEU 164 HA -0.18 0.15 0.89 -0.75 4.35 4.46 1dg6A1 LEU 164 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 1dg6A1 LEU 164 HB3 -0.02 0.19 -0.03 -0.04 1.64 1.74 1dg6A1 LEU 164 HG -0.06 -0.06 -0.56 -0.04 1.64 0.92 1dg6A1 LEU 164 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 1dg6A1 LEU 164 HD23 -0.15 0.00 -0.21 -0.04 0.89 0.48 1dg6A1 SER 165 H 0.03 0.52 0.21 -0.55 8.46 8.68 1dg6A1 SER 165 HA 0.11 0.09 0.93 -0.75 4.49 4.87 1dg6A1 SER 165 HB2 0.29 -0.04 -0.15 -0.04 3.95 4.01 1dg6A1 SER 165 HB3 0.25 -0.08 0.12 -0.04 3.93 4.18 1dg6A1 ASN 166 H 0.05 0.17 0.16 -0.55 8.53 8.36 1dg6A1 ASN 166 HA 0.06 0.01 0.34 -0.75 4.76 4.41 1dg6A1 ASN 166 HB2 0.07 0.26 0.09 -0.04 2.88 3.25 1dg6A1 ASN 166 HB3 0.09 -0.11 0.29 -0.04 2.79 3.02 1dg6A1 ASN 166 HD21 0.07 -0.07 0.04 -0.04 7.03 7.03 1dg6A1 ASN 166 HD22 0.07 0.56 0.02 -0.04 7.74 8.35 1dg6A1 LEU 167 H -0.13 0.17 -0.27 -0.55 8.37 7.60 1dg6A1 LEU 167 HA -0.59 0.17 0.58 -0.75 4.35 3.75 1dg6A1 LEU 167 HB2 -0.15 -0.09 -0.17 -0.04 1.64 1.19 1dg6A1 LEU 167 HB3 -0.22 0.06 -0.04 -0.04 1.64 1.40 1dg6A1 LEU 167 HG -0.15 0.00 0.01 -0.04 1.64 1.47 1dg6A1 LEU 167 HD13 0.05 0.02 -0.41 -0.04 0.93 0.54 1dg6A1 LEU 167 HD23 -0.22 -0.01 -0.24 -0.04 0.89 0.38 1dg6A1 HIS 168 H -0.28 0.44 0.26 -0.55 8.41 8.28 1dg6A1 HIS 168 HA -0.04 0.16 0.60 -0.75 4.63 4.60 1dg6A1 HIS 168 HB2 0.05 -0.01 0.17 -0.04 3.26 3.43 1dg6A1 HIS 168 HB3 0.11 0.03 -0.11 -0.04 3.20 3.19 1dg6A1 HIS 168 HD2 0.06 0.10 -0.32 -0.04 6.97 6.76 1dg6A1 HIS 168 HE1 0.10 0.02 -0.12 -0.04 7.75 7.70 1dg6A1 LEU 169 H 0.17 0.23 0.15 -0.55 8.37 8.37 1dg6A1 LEU 169 HA -0.02 0.40 0.96 -0.75 4.35 4.94 1dg6A1 LEU 169 HB2 -0.01 0.00 -0.16 -0.04 1.64 1.43 1dg6A1 LEU 169 HB3 0.07 0.01 0.07 -0.04 1.64 1.74 1dg6A1 LEU 169 HG 0.11 -0.12 -0.36 -0.04 1.64 1.23 1dg6A1 LEU 169 HD13 0.14 0.05 -0.37 -0.04 0.93 0.71 1dg6A1 LEU 169 HD23 0.13 0.01 -0.21 -0.04 0.89 0.78 1dg6A1 ARG 170 H 0.05 0.72 0.18 -0.55 8.46 8.85 1dg6A1 ARG 170 HA 0.10 0.08 0.76 -0.75 4.34 4.53 1dg6A1 ARG 170 HB2 0.24 -0.00 -0.32 -0.04 1.90 1.78 1dg6A1 ARG 170 HB3 0.09 0.03 0.02 -0.04 1.80 1.89 1dg6A1 ARG 170 HG2 0.10 0.01 -0.04 -0.04 1.67 1.69 1dg6A1 ARG 170 HG3 0.07 -0.03 0.01 -0.04 1.67 1.68 1dg6A1 ARG 170 HD2 0.09 0.04 0.13 -0.04 3.22 3.44 1dg6A1 ARG 170 HD3 0.15 -0.00 -0.01 -0.04 3.22 3.31 1dg6A1 ASN 171 H 0.06 0.18 0.10 -0.55 8.53 8.33 1dg6A1 ASN 171 HA 0.03 0.07 0.34 -0.75 4.76 4.44 1dg6A1 ASN 171 HB2 0.00 0.17 -0.09 -0.04 2.88 2.92 1dg6A1 ASN 171 HB3 -0.02 0.02 0.15 -0.04 2.79 2.90 1dg6A1 ASN 171 HD21 0.00 0.00 -0.06 -0.04 7.03 6.94 1dg6A1 ASN 171 HD22 -0.01 0.06 -0.12 -0.04 7.74 7.63 1dg6A1 GLY 172 H 0.13 0.05 -0.28 -0.55 8.43 7.78 1dg6A1 GLY 172 HA2 0.34 -0.05 0.22 -0.51 4.01 4.01 1dg6A1 GLY 172 HA3 0.16 0.15 0.50 -0.51 4.01 4.31 1dg6A1 GLU 173 H 0.13 0.38 -0.46 -0.55 8.60 8.10 1dg6A1 GLU 173 HA 0.32 0.31 0.98 -0.75 4.29 5.15 1dg6A1 GLU 173 HB2 0.09 0.00 -0.02 -0.04 2.09 2.12 1dg6A1 GLU 173 HB3 0.20 -0.04 -0.13 -0.04 1.99 1.97 1dg6A1 GLU 173 HG2 0.17 -0.04 -0.25 -0.04 2.34 2.18 1dg6A1 GLU 173 HG3 0.05 0.14 -0.20 -0.04 2.34 2.29 1dg6A1 LEU 174 H 0.17 0.51 0.29 -0.55 8.37 8.80 1dg6A1 LEU 174 HA -0.14 0.23 0.87 -0.75 4.35 4.56 1dg6A1 LEU 174 HB2 -0.26 -0.02 0.13 -0.04 1.64 1.45 1dg6A1 LEU 174 HB3 -0.29 -0.01 -0.11 -0.04 1.64 1.19 1dg6A1 LEU 174 HG -0.48 0.01 -0.12 -0.04 1.64 1.01 1dg6A1 LEU 174 HD13 -1.09 0.00 -0.20 -0.04 0.93 -0.40 1dg6A1 LEU 174 HD23 -0.29 0.01 -0.17 -0.04 0.89 0.40 1dg6A1 VAL 175 H -0.28 0.72 0.33 -0.55 8.24 8.46 1dg6A1 VAL 175 HA -0.11 0.33 0.87 -0.75 4.13 4.47 1dg6A1 VAL 175 HB -1.02 -0.13 0.02 -0.04 2.12 0.94 1dg6A1 VAL 175 HG13 0.00 0.04 -0.16 -0.04 0.97 0.81 1dg6A1 VAL 175 HG23 -0.17 0.03 -0.19 -0.04 0.95 0.58 1dg6A1 ILE 176 H -0.06 0.70 0.21 -0.55 8.25 8.55 1dg6A1 ILE 176 HA -0.12 0.05 0.53 -0.75 4.18 3.89 1dg6A1 ILE 176 HB -0.05 0.02 0.11 -0.04 1.89 1.93 1dg6A1 ILE 176 HG12 -0.17 0.18 -0.14 -0.04 1.49 1.32 1dg6A1 ILE 176 HG13 -0.30 -0.05 -0.14 -0.04 1.21 0.67 1dg6A1 ILE 176 HG23 -0.06 -0.05 -0.39 -0.04 0.93 0.39 1dg6A1 ILE 176 HD13 -0.55 -0.01 -0.26 -0.04 0.88 0.02 1dg6A1 HIS 177 H 0.09 0.24 0.26 -0.55 8.41 8.46 1dg6A1 HIS 177 HA 0.05 0.13 0.89 -0.75 4.63 4.95 1dg6A1 HIS 177 HB2 0.08 0.23 0.12 -0.04 3.26 3.66 1dg6A1 HIS 177 HB3 0.07 -0.04 0.02 -0.04 3.20 3.21 1dg6A1 HIS 177 HD2 0.09 0.00 -0.66 -0.04 6.97 6.36 1dg6A1 HIS 177 HE1 0.11 -0.00 -0.19 -0.04 7.75 7.63 1dg6A1 GLU 178 H 0.20 0.13 0.09 -0.55 8.60 8.46 1dg6A1 GLU 178 HA 0.11 0.16 0.96 -0.75 4.29 4.77 1dg6A1 GLU 178 HB2 0.18 -0.02 0.08 -0.04 2.09 2.29 1dg6A1 GLU 178 HB3 0.09 0.08 -0.00 -0.04 1.99 2.12 1dg6A1 GLU 178 HG2 0.17 -0.11 -0.24 -0.04 2.34 2.12 1dg6A1 GLU 178 HG3 0.11 0.08 -0.02 -0.04 2.34 2.46 1dg6A1 LYS 179 H 0.07 0.11 0.12 -0.55 8.42 8.17 1dg6A1 LYS 179 HA 0.12 0.16 0.37 -0.75 4.32 4.22 1dg6A1 LYS 179 HB2 0.02 0.10 0.19 -0.04 1.87 2.14 1dg6A1 LYS 179 HB3 0.04 -0.19 0.20 -0.04 1.79 1.80 1dg6A1 LYS 179 HG2 0.02 -0.02 0.13 -0.04 1.46 1.54 1dg6A1 LYS 179 HG3 -0.02 0.03 -0.10 -0.04 1.46 1.34 1dg6A1 LYS 179 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 1dg6A1 LYS 179 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1dg6A1 LYS 179 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1dg6A1 LYS 179 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 1dg6A1 GLY 180 H 0.13 0.60 0.39 -0.55 8.43 9.00 1dg6A1 GLY 180 HA2 -0.26 0.01 0.27 -0.51 4.01 3.52 1dg6A1 GLY 180 HA3 -0.14 0.12 0.74 -0.51 4.01 4.22 1dg6A1 PHE 181 H -0.21 -0.04 0.22 -0.55 8.34 7.76 1dg6A1 PHE 181 HA 0.07 0.23 0.67 -0.75 4.62 4.84 1dg6A1 PHE 181 HB2 -0.04 -0.20 0.16 -0.04 3.15 3.02 1dg6A1 PHE 181 HB3 -0.02 0.08 -0.06 -0.04 3.06 3.02 1dg6A1 PHE 181 HD2 0.01 -0.00 -0.09 -0.04 7.28 7.16 1dg6A1 PHE 181 HE2 0.00 0.04 -0.03 -0.04 7.38 7.35 1dg6A1 PHE 181 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 1dg6A1 TYR 182 H 0.35 0.79 0.39 -0.55 8.29 9.27 1dg6A1 TYR 182 HA 0.02 0.24 1.12 -0.75 4.56 5.19 1dg6A1 TYR 182 HB2 0.05 0.02 0.06 -0.04 3.06 3.16 1dg6A1 TYR 182 HB3 -0.03 0.04 -0.21 -0.04 2.98 2.74 1dg6A1 TYR 182 HD2 0.03 0.04 -0.30 -0.04 7.15 6.87 1dg6A1 TYR 182 HE2 0.02 0.06 -0.20 -0.04 6.85 6.68 1dg6A1 TYR 183 H -0.24 0.43 0.26 -0.55 8.29 8.20 1dg6A1 TYR 183 HA -0.05 0.21 0.82 -0.75 4.56 4.78 1dg6A1 TYR 183 HB2 -0.37 -0.03 0.05 -0.04 3.06 2.67 1dg6A1 TYR 183 HB3 -1.44 -0.00 0.14 -0.04 2.98 1.64 1dg6A1 TYR 183 HD2 0.04 -0.05 -0.23 -0.04 7.15 6.87 1dg6A1 TYR 183 HE2 0.17 0.01 -0.23 -0.04 6.85 6.76 1dg6A1 ILE 184 H -0.32 0.68 0.40 -0.55 8.25 8.46 1dg6A1 ILE 184 HA -0.12 0.25 1.02 -0.75 4.18 4.57 1dg6A1 ILE 184 HB -0.05 -0.02 0.13 -0.04 1.89 1.91 1dg6A1 ILE 184 HG12 -0.06 0.00 -0.13 -0.04 1.49 1.27 1dg6A1 ILE 184 HG13 0.08 0.01 -0.28 -0.04 1.21 0.99 1dg6A1 ILE 184 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.78 1dg6A1 ILE 184 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1dg6A1 TYR 185 H -0.34 0.67 0.41 -0.55 8.29 8.48 1dg6A1 TYR 185 HA -0.22 0.23 1.04 -0.75 4.56 4.85 1dg6A1 TYR 185 HB2 -0.19 0.07 0.02 -0.04 3.06 2.92 1dg6A1 TYR 185 HB3 0.07 -0.06 -0.20 -0.04 2.98 2.75 1dg6A1 TYR 185 HD2 0.43 0.00 -0.35 -0.04 7.15 7.19 1dg6A1 TYR 185 HE2 0.46 0.01 -0.22 -0.04 6.85 7.07 1dg6A1 SER 186 H -0.20 0.59 0.39 -0.55 8.46 8.70 1dg6A1 SER 186 HA 0.05 0.16 0.76 -0.75 4.49 4.71 1dg6A1 SER 186 HB2 -0.11 -0.00 -0.00 -0.04 3.95 3.80 1dg6A1 SER 186 HB3 -0.10 -0.08 -0.01 -0.04 3.93 3.70 1dg6A1 GLN 187 H -0.24 0.51 0.31 -0.55 8.47 8.51 1dg6A1 GLN 187 HA -0.04 0.38 1.03 -0.75 4.36 4.98 1dg6A1 GLN 187 HB2 -0.14 -0.06 -0.03 -0.04 2.15 1.88 1dg6A1 GLN 187 HB3 -1.35 -0.03 0.06 -0.04 2.02 0.65 1dg6A1 GLN 187 HG2 -0.14 0.18 -0.15 -0.04 2.40 2.26 1dg6A1 GLN 187 HG3 0.03 -0.02 -0.22 -0.04 2.39 2.14 1dg6A1 GLN 187 HE21 0.16 -0.05 -0.05 -0.04 6.97 6.98 1dg6A1 GLN 187 HE22 -0.05 0.13 -0.08 -0.04 7.69 7.65 1dg6A1 THR 188 H 0.05 0.66 0.31 -0.55 8.28 8.74 1dg6A1 THR 188 HA 0.02 0.11 0.97 -0.75 4.39 4.74 1dg6A1 THR 188 HB -0.23 0.00 -0.06 -0.04 4.32 3.99 1dg6A1 THR 188 HG23 0.07 -0.00 -0.17 -0.04 1.22 1.07 1dg6A1 TYR 189 H 0.08 0.21 0.06 -0.55 8.29 8.08 1dg6A1 TYR 189 HA 0.08 0.09 0.73 -0.75 4.56 4.70 1dg6A1 TYR 189 HB2 0.01 0.13 -0.03 -0.04 3.06 3.13 1dg6A1 TYR 189 HB3 -0.02 0.04 0.21 -0.04 2.98 3.17 1dg6A1 TYR 189 HD2 0.05 -0.00 -0.15 -0.04 7.15 7.01 1dg6A1 TYR 189 HE2 0.00 -0.07 -0.07 -0.04 6.85 6.67 1dg6A1 PHE 190 H 0.52 0.66 0.24 -0.55 8.34 9.21 1dg6A1 PHE 190 HA -0.02 0.27 0.77 -0.75 4.62 4.88 1dg6A1 PHE 190 HB2 0.22 -0.02 0.15 -0.04 3.15 3.46 1dg6A1 PHE 190 HB3 0.15 -0.00 -0.07 -0.04 3.06 3.09 1dg6A1 PHE 190 HD2 0.03 0.14 -0.02 -0.04 7.28 7.38 1dg6A1 PHE 190 HE2 -0.02 0.17 -0.13 -0.04 7.38 7.36 1dg6A1 PHE 190 HZ -0.03 0.04 -0.13 -0.04 7.32 7.16 1dg6A1 ARG 191 H -0.03 0.85 0.31 -0.55 8.46 9.04 1dg6A1 ARG 191 HA -0.19 0.28 0.96 -0.75 4.34 4.64 1dg6A1 ARG 191 HB2 -1.05 -0.06 -0.16 -0.04 1.90 0.59 1dg6A1 ARG 191 HB3 -0.41 0.01 0.05 -0.04 1.80 1.40 1dg6A1 ARG 191 HG2 -0.16 -0.01 -0.21 -0.04 1.67 1.25 1dg6A1 ARG 191 HG3 -0.20 0.06 0.02 -0.04 1.67 1.50 1dg6A1 ARG 191 HD2 -0.09 -0.00 -0.04 -0.04 3.22 3.04 1dg6A1 ARG 191 HD3 -0.31 -0.03 -0.04 -0.04 3.22 2.79 1dg6A1 PHE 192 H -0.36 0.52 0.37 -0.55 8.34 8.32 1dg6A1 PHE 192 HA -0.01 0.15 0.84 -0.75 4.62 4.85 1dg6A1 PHE 192 HB2 0.02 0.16 0.01 -0.04 3.15 3.30 1dg6A1 PHE 192 HB3 -0.02 0.07 -0.14 -0.04 3.06 2.94 1dg6A1 PHE 192 HD2 0.05 0.07 -0.52 -0.04 7.28 6.84 1dg6A1 PHE 192 HE2 0.02 0.02 -0.26 -0.04 7.38 7.12 1dg6A1 PHE 192 HZ 0.01 -0.05 -0.10 -0.04 7.32 7.14 1dg6A1 GLN 193 H 0.17 0.16 0.20 -0.55 8.47 8.45 1dg6A1 GLN 193 HA 0.15 0.14 1.08 -0.75 4.36 4.98 1dg6A1 GLN 193 HB2 0.07 -0.07 0.13 -0.04 2.15 2.24 1dg6A1 GLN 193 HB3 0.09 -0.04 0.13 -0.04 2.02 2.17 1dg6A1 GLN 193 HG2 0.08 -0.00 -0.02 -0.04 2.40 2.42 1dg6A1 GLN 193 HG3 0.12 0.12 0.20 -0.04 2.39 2.78 1dg6A1 GLN 193 HE21 0.11 -0.14 0.04 -0.04 6.97 6.94 1dg6A1 GLN 193 HE22 0.12 0.32 0.21 -0.04 7.69 8.30 1dg6A1 GLU 194 H 0.16 0.63 -0.02 -0.55 8.60 8.83 1dg6A1 GLU 194 HA 0.18 0.13 0.39 -0.75 4.29 4.23 1dg6A1 GLU 194 HB2 0.11 -0.07 -0.24 -0.04 2.09 1.85 1dg6A1 GLU 194 HB3 0.09 0.14 0.01 -0.04 1.99 2.19 1dg6A1 GLU 194 HG2 0.42 -0.15 -0.49 -0.04 2.34 2.09 1dg6A1 GLU 194 HG3 0.15 -0.04 -0.43 -0.04 2.34 1.99 1dg6A1 LYS 197 HA 0.01 -0.10 0.23 -0.75 4.32 3.72 1dg6A1 LYS 197 HB2 0.01 0.04 -0.17 -0.04 1.87 1.70 1dg6A1 LYS 197 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1dg6A1 LYS 197 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 1dg6A1 LYS 197 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1dg6A1 LYS 197 HD2 0.02 0.03 0.18 -0.04 1.69 1.87 1dg6A1 LYS 197 HD3 0.01 -0.21 -0.01 -0.04 1.68 1.43 1dg6A1 LYS 197 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.89 1dg6A1 LYS 197 HE3 0.02 0.05 0.07 -0.04 2.99 3.09 1dg6A1 GLU 198 H 0.01 0.05 0.08 -0.55 8.60 8.20 1dg6A1 GLU 198 HA 0.02 0.01 0.47 -0.75 4.29 4.03 1dg6A1 GLU 198 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 1dg6A1 GLU 198 HB3 0.01 0.02 -0.10 -0.04 1.99 1.89 1dg6A1 GLU 198 HG2 0.01 -0.01 0.06 -0.04 2.34 2.35 1dg6A1 GLU 198 HG3 0.01 0.01 0.06 -0.04 2.34 2.39 1dg6A1 ASN 199 H 0.02 0.11 0.20 -0.55 8.53 8.31 1dg6A1 ASN 199 HA 0.02 -0.02 0.31 -0.75 4.76 4.31 1dg6A1 ASN 199 HB2 0.01 0.16 -0.23 -0.04 2.88 2.78 1dg6A1 ASN 199 HB3 0.01 -0.03 0.17 -0.04 2.79 2.90 1dg6A1 ASN 199 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.95 1dg6A1 ASN 199 HD22 0.01 0.05 -0.18 -0.04 7.74 7.57 1dg6A1 THR 200 H 0.03 0.28 -0.16 -0.55 8.28 7.88 1dg6A1 THR 200 HA 0.01 0.01 0.63 -0.75 4.39 4.29 1dg6A1 THR 200 HB 0.01 0.28 -0.19 -0.04 4.32 4.38 1dg6A1 THR 200 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.17 1dg6A1 LYS 201 H 0.01 0.12 0.12 -0.55 8.42 8.12 1dg6A1 LYS 201 HA 0.07 0.31 1.13 -0.75 4.32 5.08 1dg6A1 LYS 201 HB2 0.07 0.02 0.06 -0.04 1.87 1.98 1dg6A1 LYS 201 HB3 0.05 -0.04 0.13 -0.04 1.79 1.88 1dg6A1 LYS 201 HG2 0.20 -0.08 -0.04 -0.04 1.46 1.50 1dg6A1 LYS 201 HG3 0.25 0.07 0.13 -0.04 1.46 1.87 1dg6A1 LYS 201 HD2 0.16 0.01 0.02 -0.04 1.69 1.84 1dg6A1 LYS 201 HD3 0.10 0.00 0.01 -0.04 1.68 1.75 1dg6A1 LYS 201 HE2 0.27 -0.03 -0.01 -0.04 2.99 3.18 1dg6A1 LYS 201 HE3 0.27 0.00 0.00 -0.04 2.99 3.22 1dg6A1 ASN 202 H -0.03 -0.00 -0.00 -0.55 8.53 7.95 1dg6A1 ASN 202 HA -0.10 -0.00 0.22 -0.75 4.76 4.13 1dg6A1 ASN 202 HB2 -0.05 0.14 -0.35 -0.04 2.88 2.58 1dg6A1 ASN 202 HB3 -0.10 -0.00 0.08 -0.04 2.79 2.72 1dg6A1 ASN 202 HD21 -0.04 0.02 0.01 -0.04 7.03 6.98 1dg6A1 ASN 202 HD22 -0.07 0.00 0.06 -0.04 7.74 7.69 1dg6A1 ASP 203 H -0.19 -0.00 -0.39 -0.55 8.40 7.26 1dg6A1 ASP 203 HA -0.64 0.13 0.44 -0.75 4.63 3.80 1dg6A1 ASP 203 HB2 -0.82 -0.01 -0.09 -0.04 2.71 1.75 1dg6A1 ASP 203 HB3 -1.52 0.08 0.02 -0.04 2.70 1.25 1dg6A1 LYS 204 H -0.47 0.13 0.21 -0.55 8.42 7.74 1dg6A1 LYS 204 HA -0.24 0.19 0.97 -0.75 4.32 4.48 1dg6A1 LYS 204 HB2 -0.40 -0.08 0.06 -0.04 1.87 1.41 1dg6A1 LYS 204 HB3 -0.34 0.01 -0.16 -0.04 1.79 1.25 1dg6A1 LYS 204 HG2 -0.31 -0.02 -0.13 -0.04 1.46 0.96 1dg6A1 LYS 204 HG3 -0.36 0.19 -0.35 -0.04 1.46 0.90 1dg6A1 LYS 204 HD2 -0.96 -0.03 -0.09 -0.04 1.69 0.57 1dg6A1 LYS 204 HD3 -0.84 -0.04 -0.12 -0.04 1.68 0.65 1dg6A1 LYS 204 HE2 -1.32 -0.01 -0.12 -0.04 2.99 1.50 1dg6A1 LYS 204 HE3 -0.45 -0.04 -0.10 -0.04 2.99 2.37 1dg6A1 GLN 205 H -0.16 0.19 0.09 -0.55 8.47 8.04 1dg6A1 GLN 205 HA -0.19 0.25 0.89 -0.75 4.36 4.55 1dg6A1 GLN 205 HB2 -0.07 -0.04 0.16 -0.04 2.15 2.15 1dg6A1 GLN 205 HB3 -0.08 0.02 -0.03 -0.04 2.02 1.89 1dg6A1 GLN 205 HG2 -0.06 0.05 -0.08 -0.04 2.40 2.27 1dg6A1 GLN 205 HG3 -0.08 -0.03 -0.14 -0.04 2.39 2.10 1dg6A1 GLN 205 HE21 0.03 0.01 -0.05 -0.04 6.97 6.91 1dg6A1 GLN 205 HE22 0.03 0.01 -0.08 -0.04 7.69 7.62 1dg6A1 MET 206 H -0.34 0.79 0.20 -0.55 8.47 8.57 1dg6A1 MET 206 HA -0.53 0.08 0.72 -0.75 4.52 4.04 1dg6A1 MET 206 HB2 -0.64 0.02 0.10 -0.04 2.15 1.59 1dg6A1 MET 206 HB3 -1.89 0.05 -0.03 -0.04 2.03 0.12 1dg6A1 MET 206 HG2 -0.77 0.05 -0.15 -0.04 2.63 1.72 1dg6A1 MET 206 HG3 -0.48 -0.11 -0.40 -0.04 2.56 1.52 1dg6A1 MET 206 HE3 -0.92 -0.01 -0.32 -0.04 2.10 0.81 1dg6A1 VAL 207 H -0.13 0.14 0.18 -0.55 8.24 7.87 1dg6A1 VAL 207 HA -0.21 0.35 1.10 -0.75 4.13 4.61 1dg6A1 VAL 207 HB -0.24 -0.11 -0.01 -0.04 2.12 1.72 1dg6A1 VAL 207 HG13 -0.65 0.02 -0.22 -0.04 0.97 0.07 1dg6A1 VAL 207 HG23 -0.11 0.01 -0.31 -0.04 0.95 0.50 1dg6A1 GLN 208 H -0.18 0.70 0.36 -0.55 8.47 8.81 1dg6A1 GLN 208 HA -0.00 0.25 1.02 -0.75 4.36 4.87 1dg6A1 GLN 208 HB2 0.11 -0.01 0.01 -0.04 2.15 2.22 1dg6A1 GLN 208 HB3 -0.04 -0.05 0.09 -0.04 2.02 1.98 1dg6A1 GLN 208 HG2 -0.03 0.09 -0.16 -0.04 2.40 2.25 1dg6A1 GLN 208 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.32 1dg6A1 GLN 208 HE21 -0.04 0.27 -0.18 -0.04 6.97 6.98 1dg6A1 GLN 208 HE22 0.05 -0.06 -0.07 -0.04 7.69 7.56 1dg6A1 TYR 209 H 0.10 0.85 0.36 -0.55 8.29 9.04 1dg6A1 TYR 209 HA -0.15 0.29 1.06 -0.75 4.56 5.00 1dg6A1 TYR 209 HB2 0.12 -0.04 0.01 -0.04 3.06 3.11 1dg6A1 TYR 209 HB3 -0.29 0.00 -0.08 -0.04 2.98 2.57 1dg6A1 TYR 209 HD2 -0.02 0.05 -0.31 -0.04 7.15 6.84 1dg6A1 TYR 209 HE2 0.02 -0.03 -0.23 -0.04 6.85 6.58 1dg6A1 ILE 210 H -0.23 0.61 0.33 -0.55 8.25 8.41 1dg6A1 ILE 210 HA -0.23 0.31 1.07 -0.75 4.18 4.58 1dg6A1 ILE 210 HB -0.25 -0.09 0.14 -0.04 1.89 1.65 1dg6A1 ILE 210 HG12 -0.21 0.06 -0.09 -0.04 1.49 1.21 1dg6A1 ILE 210 HG13 -0.15 -0.07 -0.41 -0.04 1.21 0.54 1dg6A1 ILE 210 HG23 -0.20 0.02 -0.11 -0.04 0.93 0.60 1dg6A1 ILE 210 HD13 -0.12 -0.01 -0.21 -0.04 0.88 0.50 1dg6A1 TYR 211 H -0.43 0.72 0.35 -0.55 8.29 8.38 1dg6A1 TYR 211 HA -0.40 0.15 0.97 -0.75 4.56 4.54 1dg6A1 TYR 211 HB2 -1.92 0.03 -0.02 -0.04 3.06 1.10 1dg6A1 TYR 211 HB3 -1.02 0.04 -0.17 -0.04 2.98 1.78 1dg6A1 TYR 211 HD2 -0.30 0.02 -0.44 -0.04 7.15 6.39 1dg6A1 TYR 211 HE2 -0.23 0.08 -0.19 -0.04 6.85 6.47 1dg6A1 LYS 212 H -0.16 0.60 0.33 -0.55 8.42 8.63 1dg6A1 LYS 212 HA -0.06 0.35 1.07 -0.75 4.32 4.93 1dg6A1 LYS 212 HB2 -0.14 -0.02 -0.06 -0.04 1.87 1.60 1dg6A1 LYS 212 HB3 -0.10 0.01 0.11 -0.04 1.79 1.77 1dg6A1 LYS 212 HG2 0.03 -0.06 -0.57 -0.04 1.46 0.82 1dg6A1 LYS 212 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.36 1dg6A1 LYS 212 HD2 0.02 -0.06 -0.07 -0.04 1.69 1.54 1dg6A1 LYS 212 HD3 -0.04 0.01 -0.09 -0.04 1.68 1.52 1dg6A1 LYS 212 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 1dg6A1 LYS 212 HE3 0.01 -0.06 -0.13 -0.04 2.99 2.77 1dg6A1 TYR 213 H 0.21 0.74 0.36 -0.55 8.29 9.06 1dg6A1 TYR 213 HA 0.11 0.18 1.01 -0.75 4.56 5.11 1dg6A1 TYR 213 HB2 0.13 -0.03 0.20 -0.04 3.06 3.31 1dg6A1 TYR 213 HB3 0.08 0.11 -0.01 -0.04 2.98 3.12 1dg6A1 TYR 213 HD2 0.17 0.07 -0.10 -0.04 7.15 7.24 1dg6A1 TYR 213 HE2 -0.02 0.07 -0.10 -0.04 6.85 6.76 1dg6A1 THR 214 H 0.23 0.23 0.05 -0.55 8.28 8.24 1dg6A1 THR 214 HA 0.11 0.17 0.64 -0.75 4.39 4.55 1dg6A1 THR 214 HB 0.07 0.02 -0.16 -0.04 4.32 4.21 1dg6A1 THR 214 HG23 0.08 0.02 -0.14 -0.04 1.22 1.15 1dg6A1 SER 215 H 0.10 0.13 0.02 -0.55 8.46 8.16 1dg6A1 SER 215 HA 0.09 0.17 0.52 -0.75 4.49 4.51 1dg6A1 SER 215 HB2 0.08 0.00 0.19 -0.04 3.95 4.17 1dg6A1 SER 215 HB3 0.07 0.00 0.16 -0.04 3.93 4.12 1dg6A1 TYR 216 H 0.20 0.71 -0.18 -0.55 8.29 8.47 1dg6A1 TYR 216 HA 0.04 0.11 0.52 -0.75 4.56 4.47 1dg6A1 TYR 216 HB2 0.05 0.01 -0.21 -0.04 3.06 2.86 1dg6A1 TYR 216 HB3 0.06 0.02 -0.09 -0.04 2.98 2.93 1dg6A1 TYR 216 HD2 0.04 0.14 0.02 -0.04 7.15 7.31 1dg6A1 TYR 216 HE2 0.02 0.00 0.01 -0.04 6.85 6.84 1dg6A1 PRO 217 HA -0.03 0.06 0.39 -0.51 4.44 4.34 1dg6A1 PRO 217 HB2 -0.22 0.26 0.08 -0.04 2.28 2.35 1dg6A1 PRO 217 HB3 -0.11 -0.01 0.11 -0.04 2.02 1.97 1dg6A1 PRO 217 HG2 -0.29 0.01 0.09 -0.04 2.03 1.80 1dg6A1 PRO 217 HG3 -0.16 0.00 0.06 -0.04 2.03 1.89 1dg6A1 PRO 217 HD2 -1.53 0.09 0.20 -0.04 3.68 2.40 1dg6A1 PRO 217 HD3 -0.41 0.09 0.20 -0.04 3.65 3.49 1dg6A1 ALA 218 H -0.07 0.01 -0.20 -0.55 8.40 7.59 1dg6A1 ALA 218 HA 0.10 0.24 0.79 -0.75 4.34 4.72 1dg6A1 ALA 218 HB3 0.10 0.04 -0.16 -0.04 1.41 1.35 1dg6A1 PRO 219 HA -0.39 0.18 0.56 -0.51 4.44 4.28 1dg6A1 PRO 219 HB2 -0.37 -0.07 -0.15 -0.04 2.28 1.65 1dg6A1 PRO 219 HB3 -0.85 0.02 -0.01 -0.04 2.02 1.13 1dg6A1 PRO 219 HG2 -0.22 -0.01 -0.07 -0.04 2.03 1.69 1dg6A1 PRO 219 HG3 -0.24 -0.07 0.07 -0.04 2.03 1.75 1dg6A1 PRO 219 HD2 -0.01 0.32 0.23 -0.04 3.68 4.18 1dg6A1 PRO 219 HD3 0.04 0.15 0.17 -0.04 3.65 3.97 1dg6A1 ILE 220 H -0.06 0.69 0.34 -0.55 8.25 8.67 1dg6A1 ILE 220 HA 0.03 0.13 0.79 -0.75 4.18 4.37 1dg6A1 ILE 220 HB -0.05 -0.01 0.16 -0.04 1.89 1.95 1dg6A1 ILE 220 HG12 -0.07 -0.01 -0.09 -0.04 1.49 1.27 1dg6A1 ILE 220 HG13 0.07 0.17 -0.28 -0.04 1.21 1.13 1dg6A1 ILE 220 HG23 -0.07 0.00 -0.15 -0.04 0.93 0.66 1dg6A1 ILE 220 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.65 1dg6A1 LEU 221 H -0.04 0.17 0.09 -0.55 8.37 8.04 1dg6A1 LEU 221 HA -0.83 0.03 0.58 -0.75 4.35 3.38 1dg6A1 LEU 221 HB2 -0.35 -0.01 0.03 -0.04 1.64 1.26 1dg6A1 LEU 221 HB3 -0.16 0.01 0.08 -0.04 1.64 1.53 1dg6A1 LEU 221 HG -0.25 0.01 -0.42 -0.04 1.64 0.95 1dg6A1 LEU 221 HD13 -0.70 0.06 -0.06 -0.04 0.93 0.19 1dg6A1 LEU 221 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.66 1dg6A1 LEU 222 H -0.47 0.68 0.51 -0.55 8.37 8.54 1dg6A1 LEU 222 HA -0.30 0.15 0.85 -0.75 4.35 4.30 1dg6A1 LEU 222 HB2 -0.63 0.03 0.06 -0.04 1.64 1.06 1dg6A1 LEU 222 HB3 -1.64 -0.05 -0.05 -0.04 1.64 -0.14 1dg6A1 LEU 222 HG -0.41 0.02 -0.09 -0.04 1.64 1.12 1dg6A1 LEU 222 HD13 -0.65 -0.02 -0.16 -0.04 0.93 0.06 1dg6A1 LEU 222 HD23 -0.32 0.00 -0.16 -0.04 0.89 0.38 1dg6A1 MET 223 H -0.32 0.33 0.29 -0.55 8.47 8.23 1dg6A1 MET 223 HA -0.05 0.18 0.83 -0.75 4.52 4.73 1dg6A1 MET 223 HB2 -0.16 -0.07 -0.03 -0.04 2.15 1.85 1dg6A1 MET 223 HB3 -0.06 0.03 -0.10 -0.04 2.03 1.86 1dg6A1 MET 223 HG2 0.15 0.08 -0.10 -0.04 2.63 2.72 1dg6A1 MET 223 HG3 -0.14 -0.05 -0.57 -0.04 2.56 1.77 1dg6A1 MET 223 HE3 -0.13 0.01 -0.15 -0.04 2.10 1.79 1dg6A1 LYS 224 H -0.05 0.27 0.19 -0.55 8.42 8.27 1dg6A1 LYS 224 HA -0.17 0.40 0.89 -0.75 4.32 4.69 1dg6A1 LYS 224 HB2 -0.22 0.01 0.00 -0.04 1.87 1.62 1dg6A1 LYS 224 HB3 0.00 -0.02 -0.10 -0.04 1.79 1.63 1dg6A1 LYS 224 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1dg6A1 LYS 224 HG3 -0.05 0.01 -0.15 -0.04 1.46 1.23 1dg6A1 LYS 224 HD2 0.11 -0.01 -0.11 -0.04 1.69 1.64 1dg6A1 LYS 224 HD3 0.05 0.01 -0.09 -0.04 1.68 1.62 1dg6A1 LYS 224 HE2 -0.03 -0.01 -0.16 -0.04 2.99 2.74 1dg6A1 LYS 224 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 1dg6A1 SER 225 H -0.19 0.57 0.29 -0.55 8.46 8.58 1dg6A1 SER 225 HA -0.05 0.11 0.82 -0.75 4.49 4.61 1dg6A1 SER 225 HB2 -0.00 0.00 0.02 -0.04 3.95 3.92 1dg6A1 SER 225 HB3 -0.03 0.00 -0.21 -0.04 3.93 3.65 1dg6A1 ALA 226 H -0.04 0.24 0.21 -0.55 8.40 8.26 1dg6A1 ALA 226 HA -0.13 0.32 1.18 -0.75 4.34 4.95 1dg6A1 ALA 226 HB3 -0.09 -0.01 -0.07 -0.04 1.41 1.20 1dg6A1 ARG 227 H -0.18 0.71 0.38 -0.55 8.46 8.82 1dg6A1 ARG 227 HA -0.04 0.12 0.70 -0.75 4.34 4.36 1dg6A1 ARG 227 HB2 -0.17 0.00 0.02 -0.04 1.90 1.71 1dg6A1 ARG 227 HB3 -0.09 0.00 -0.00 -0.04 1.80 1.66 1dg6A1 ARG 227 HG2 0.02 0.00 -0.30 -0.04 1.67 1.35 1dg6A1 ARG 227 HG3 0.13 -0.01 -0.06 -0.04 1.67 1.69 1dg6A1 ARG 227 HD2 0.04 0.04 0.24 -0.04 3.22 3.49 1dg6A1 ARG 227 HD3 0.08 -0.01 0.07 -0.04 3.22 3.31 1dg6A1 ASN 228 H -0.05 0.15 0.17 -0.55 8.53 8.26 1dg6A1 ASN 228 HA -0.24 0.34 1.13 -0.75 4.76 5.25 1dg6A1 ASN 228 HB2 -0.16 0.06 0.11 -0.04 2.88 2.85 1dg6A1 ASN 228 HB3 0.01 -0.05 0.06 -0.04 2.79 2.76 1dg6A1 ASN 228 HD21 0.28 -0.11 -0.11 -0.04 7.03 7.05 1dg6A1 ASN 228 HD22 -0.07 0.40 -0.20 -0.04 7.74 7.83 1dg6A1 SER 229 H -0.41 0.30 0.25 -0.55 8.46 8.06 1dg6A1 SER 229 HA -0.43 0.06 0.59 -0.75 4.49 3.96 1dg6A1 SER 229 HB2 0.07 0.05 0.06 -0.04 3.95 4.09 1dg6A1 SER 229 HB3 -0.28 -0.02 0.05 -0.04 3.93 3.65 1dg6A1 CYS 230 H 0.20 0.09 0.15 -0.55 8.50 8.39 1dg6A1 CYS 230 HA 0.11 0.02 0.50 -0.75 4.58 4.46 1dg6A1 CYS 230 HB2 0.12 0.04 0.18 -0.04 2.97 3.27 1dg6A1 CYS 230 HB3 0.08 0.05 0.14 -0.04 2.97 3.20 1dg6A1 TRP 231 H 0.36 0.08 0.19 -0.55 7.97 8.06 1dg6A1 TRP 231 HA 0.01 0.24 0.53 -0.75 4.62 4.65 1dg6A1 TRP 231 HB2 0.01 -0.06 0.09 -0.04 3.23 3.22 1dg6A1 TRP 231 HB3 0.00 0.01 0.11 -0.04 3.23 3.31 1dg6A1 TRP 231 HD1 0.01 -0.05 0.06 -0.04 7.22 7.19 1dg6A1 TRP 231 HE1 -0.01 -0.03 -0.01 -0.04 10.20 10.10 1dg6A1 TRP 231 HE3 -0.00 0.04 0.05 -0.04 7.59 7.64 1dg6A1 TRP 231 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.32 1dg6A1 TRP 231 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.07 1dg6A1 TRP 231 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.08 1dg6A1 SER 232 H 0.14 -0.02 -0.20 -0.55 8.46 7.83 1dg6A1 SER 232 HA 0.11 0.05 0.40 -0.75 4.49 4.30 1dg6A1 SER 232 HB2 0.07 0.03 0.09 -0.04 3.95 4.10 1dg6A1 SER 232 HB3 0.05 0.02 0.03 -0.04 3.93 3.99 1dg6A1 LYS 233 H 0.07 0.12 0.21 -0.55 8.42 8.26 1dg6A1 LYS 233 HA 0.05 0.23 0.49 -0.75 4.32 4.34 1dg6A1 LYS 233 HB2 0.04 0.07 0.12 -0.04 1.87 2.05 1dg6A1 LYS 233 HB3 0.05 0.04 0.15 -0.04 1.79 1.99 1dg6A1 LYS 233 HG2 0.04 -0.06 0.08 -0.04 1.46 1.48 1dg6A1 LYS 233 HG3 0.03 0.01 -0.22 -0.04 1.46 1.24 1dg6A1 LYS 233 HD2 0.03 0.04 -0.05 -0.04 1.69 1.67 1dg6A1 LYS 233 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1dg6A1 LYS 233 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1dg6A1 LYS 233 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1dg6A1 ASP 234 H 0.03 -0.06 -0.38 -0.55 8.40 7.44 1dg6A1 ASP 234 HA 0.01 0.20 0.59 -0.75 4.63 4.68 1dg6A1 ASP 234 HB2 0.01 -0.07 -0.02 -0.04 2.71 2.60 1dg6A1 ASP 234 HB3 -0.00 0.01 0.07 -0.04 2.70 2.73 1dg6A1 ALA 235 H 0.02 0.49 -0.46 -0.55 8.40 7.91 1dg6A1 ALA 235 HA -0.07 -0.05 0.44 -0.75 4.34 3.90 1dg6A1 ALA 235 HB3 0.02 0.00 0.02 -0.04 1.41 1.42 1dg6A1 GLU 236 H -0.17 0.05 0.27 -0.55 8.60 8.20 1dg6A1 GLU 236 HA 0.04 0.20 0.79 -0.75 4.29 4.56 1dg6A1 GLU 236 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.07 1dg6A1 GLU 236 HB3 0.09 -0.02 0.09 -0.04 1.99 2.12 1dg6A1 GLU 236 HG2 0.02 0.05 -0.09 -0.04 2.34 2.27 1dg6A1 GLU 236 HG3 -0.03 0.21 0.00 -0.04 2.34 2.49 1dg6A1 TYR 237 H -0.31 0.17 0.20 -0.55 8.29 7.80 1dg6A1 TYR 237 HA -0.07 0.12 0.60 -0.75 4.56 4.45 1dg6A1 TYR 237 HB2 -0.16 0.11 0.20 -0.04 3.06 3.17 1dg6A1 TYR 237 HB3 -0.05 0.07 0.08 -0.04 2.98 3.04 1dg6A1 TYR 237 HD2 -0.09 0.02 -0.28 -0.04 7.15 6.76 1dg6A1 TYR 237 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.71 1dg6A1 GLY 238 H -0.52 0.69 0.32 -0.55 8.43 8.38 1dg6A1 GLY 238 HA2 -0.25 0.10 0.80 -0.51 4.01 4.14 1dg6A1 GLY 238 HA3 -0.76 0.03 0.24 -0.51 4.01 3.01 1dg6A1 LEU 239 H -0.49 0.24 0.12 -0.55 8.37 7.69 1dg6A1 LEU 239 HA -0.01 0.22 0.90 -0.75 4.35 4.71 1dg6A1 LEU 239 HB2 -0.06 -0.01 0.18 -0.04 1.64 1.72 1dg6A1 LEU 239 HB3 0.19 0.02 0.08 -0.04 1.64 1.89 1dg6A1 LEU 239 HG 0.13 -0.06 -0.18 -0.04 1.64 1.48 1dg6A1 LEU 239 HD13 0.03 0.00 -0.02 -0.04 0.93 0.91 1dg6A1 LEU 239 HD23 -0.05 0.07 -0.09 -0.04 0.89 0.78 1dg6A1 TYR 240 H 0.32 0.85 0.16 -0.55 8.29 9.06 1dg6A1 TYR 240 HA 0.13 0.19 0.91 -0.75 4.56 5.03 1dg6A1 TYR 240 HB2 0.17 -0.02 0.10 -0.04 3.06 3.27 1dg6A1 TYR 240 HB3 0.07 0.03 -0.01 -0.04 2.98 3.02 1dg6A1 TYR 240 HD2 0.06 0.06 -0.20 -0.04 7.15 7.02 1dg6A1 TYR 240 HE2 -0.05 0.00 -0.00 -0.04 6.85 6.77 1dg6A1 SER 241 H 0.17 0.16 0.04 -0.55 8.46 8.28 1dg6A1 SER 241 HA 0.30 0.11 0.79 -0.75 4.49 4.93 1dg6A1 SER 241 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 1dg6A1 SER 241 HB3 0.02 0.06 -0.09 -0.04 3.93 3.88 1dg6A1 ILE 242 H 0.22 0.60 0.29 -0.55 8.25 8.81 1dg6A1 ILE 242 HA 0.15 0.14 0.87 -0.75 4.18 4.59 1dg6A1 ILE 242 HB 0.25 0.01 0.14 -0.04 1.89 2.24 1dg6A1 ILE 242 HG12 0.12 0.04 -0.22 -0.04 1.49 1.38 1dg6A1 ILE 242 HG13 0.26 0.05 -0.34 -0.04 1.21 1.14 1dg6A1 ILE 242 HG23 0.06 0.00 -0.22 -0.04 0.93 0.73 1dg6A1 ILE 242 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.61 1dg6A1 TYR 243 H 0.21 0.25 0.19 -0.55 8.29 8.38 1dg6A1 TYR 243 HA 0.06 0.37 1.07 -0.75 4.56 5.31 1dg6A1 TYR 243 HB2 0.07 -0.02 -0.05 -0.04 3.06 3.02 1dg6A1 TYR 243 HB3 0.08 -0.03 0.04 -0.04 2.98 3.03 1dg6A1 TYR 243 HD2 0.16 -0.03 -0.29 -0.04 7.15 6.95 1dg6A1 TYR 243 HE2 0.26 -0.03 -0.21 -0.04 6.85 6.83 1dg6A1 GLN 244 H -0.45 0.57 0.36 -0.55 8.47 8.40 1dg6A1 GLN 244 HA 0.05 0.13 0.64 -0.75 4.36 4.43 1dg6A1 GLN 244 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 1dg6A1 GLN 244 HB3 -0.01 0.03 -0.15 -0.04 2.02 1.84 1dg6A1 GLN 244 HG2 -0.12 -0.00 -0.09 -0.04 2.40 2.14 1dg6A1 GLN 244 HG3 -0.11 0.01 -0.35 -0.04 2.39 1.90 1dg6A1 GLN 244 HE21 -0.12 0.17 -0.35 -0.04 6.97 6.63 1dg6A1 GLN 244 HE22 -0.11 -0.03 -0.31 -0.04 7.69 7.21 1dg6A1 GLY 245 H 0.07 0.31 0.26 -0.55 8.43 8.52 1dg6A1 GLY 245 HA2 -0.16 0.19 0.55 -0.51 4.01 4.09 1dg6A1 GLY 245 HA3 -0.15 -0.00 0.51 -0.51 4.01 3.87 1dg6A1 GLY 246 H -0.46 0.56 0.40 -0.55 8.43 8.39 1dg6A1 GLY 246 HA2 0.07 0.04 0.50 -0.51 4.01 4.11 1dg6A1 GLY 246 HA3 0.07 0.10 0.37 -0.51 4.01 4.04 1dg6A1 ILE 247 H -0.20 0.17 0.20 -0.55 8.25 7.87 1dg6A1 ILE 247 HA 0.01 0.36 1.06 -0.75 4.18 4.86 1dg6A1 ILE 247 HB -0.20 0.00 0.12 -0.04 1.89 1.77 1dg6A1 ILE 247 HG12 0.10 0.00 -0.10 -0.04 1.49 1.44 1dg6A1 ILE 247 HG13 0.14 -0.08 -0.03 -0.04 1.21 1.19 1dg6A1 ILE 247 HG23 -0.06 -0.01 -0.28 -0.04 0.93 0.54 1dg6A1 ILE 247 HD13 -0.06 0.01 -0.02 -0.04 0.88 0.77 1dg6A1 PHE 248 H 0.19 0.66 0.39 -0.55 8.34 9.02 1dg6A1 PHE 248 HA 0.05 0.12 0.84 -0.75 4.62 4.87 1dg6A1 PHE 248 HB2 0.01 0.00 -0.01 -0.04 3.15 3.12 1dg6A1 PHE 248 HB3 0.02 0.07 -0.06 -0.04 3.06 3.06 1dg6A1 PHE 248 HD2 -0.04 0.05 -0.14 -0.04 7.28 7.10 1dg6A1 PHE 248 HE2 -0.07 -0.00 -0.12 -0.04 7.38 7.15 1dg6A1 PHE 248 HZ -0.06 0.06 -0.11 -0.04 7.32 7.18 1dg6A1 GLU 249 H 0.22 0.17 0.14 -0.55 8.60 8.58 1dg6A1 GLU 249 HA 0.33 0.13 0.77 -0.75 4.29 4.76 1dg6A1 GLU 249 HB2 0.37 -0.03 0.07 -0.04 2.09 2.47 1dg6A1 GLU 249 HB3 0.17 0.01 0.11 -0.04 1.99 2.24 1dg6A1 GLU 249 HG2 0.07 -0.01 -0.18 -0.04 2.34 2.17 1dg6A1 GLU 249 HG3 0.06 0.12 -0.03 -0.04 2.34 2.44 1dg6A1 LEU 250 H 0.23 0.73 0.43 -0.55 8.37 9.22 1dg6A1 LEU 250 HA 0.08 0.20 1.01 -0.75 4.35 4.88 1dg6A1 LEU 250 HB2 0.00 0.01 -0.01 -0.04 1.64 1.61 1dg6A1 LEU 250 HB3 -0.06 0.02 0.01 -0.04 1.64 1.57 1dg6A1 LEU 250 HG 0.16 0.06 -0.25 -0.04 1.64 1.58 1dg6A1 LEU 250 HD13 -0.41 -0.00 -0.14 -0.04 0.93 0.33 1dg6A1 LEU 250 HD23 0.02 0.05 -0.20 -0.04 0.89 0.71 1dg6A1 LYS 251 H 0.04 0.17 0.13 -0.55 8.42 8.21 1dg6A1 LYS 251 HA 0.05 0.10 0.84 -0.75 4.32 4.55 1dg6A1 LYS 251 HB2 0.04 0.00 0.03 -0.04 1.87 1.90 1dg6A1 LYS 251 HB3 0.04 0.08 0.06 -0.04 1.79 1.93 1dg6A1 LYS 251 HG2 0.04 0.01 -0.08 -0.04 1.46 1.39 1dg6A1 LYS 251 HG3 0.05 -0.01 -0.11 -0.04 1.46 1.34 1dg6A1 LYS 251 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 1dg6A1 LYS 251 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 1dg6A1 LYS 251 HE2 0.04 0.00 -0.02 -0.04 2.99 2.96 1dg6A1 LYS 251 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 1dg6A1 GLU 252 H 0.05 0.07 0.05 -0.55 8.60 8.22 1dg6A1 GLU 252 HA 0.07 0.05 0.12 -0.75 4.29 3.78 1dg6A1 GLU 252 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 1dg6A1 GLU 252 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 1dg6A1 GLU 252 HG2 0.04 -0.00 -0.21 -0.04 2.34 2.12 1dg6A1 GLU 252 HG3 0.06 0.09 0.07 -0.04 2.34 2.52 1dg6A1 ASN 253 H 0.06 0.75 0.27 -0.55 8.53 9.06 1dg6A1 ASN 253 HA 0.05 0.04 0.33 -0.75 4.76 4.43 1dg6A1 ASN 253 HB2 0.04 0.16 0.12 -0.04 2.88 3.16 1dg6A1 ASN 253 HB3 0.04 -0.04 0.11 -0.04 2.79 2.86 1dg6A1 ASN 253 HD21 0.02 -0.03 -0.09 -0.04 7.03 6.88 1dg6A1 ASN 253 HD22 0.03 0.03 -0.14 -0.04 7.74 7.62 1dg6A1 ASP 254 H 0.02 0.42 -0.38 -0.55 8.40 7.91 1dg6A1 ASP 254 HA 0.07 0.22 0.73 -0.75 4.63 4.89 1dg6A1 ASP 254 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.75 1dg6A1 ASP 254 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 1dg6A1 ARG 255 H 0.12 0.57 0.38 -0.55 8.46 8.98 1dg6A1 ARG 255 HA 0.04 0.32 0.98 -0.75 4.34 4.93 1dg6A1 ARG 255 HB2 0.28 -0.10 0.11 -0.04 1.90 2.14 1dg6A1 ARG 255 HB3 0.17 0.00 -0.08 -0.04 1.80 1.85 1dg6A1 ARG 255 HG2 0.03 -0.03 -0.17 -0.04 1.67 1.47 1dg6A1 ARG 255 HG3 0.06 0.13 -0.45 -0.04 1.67 1.38 1dg6A1 ARG 255 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.08 1dg6A1 ARG 255 HD3 0.03 0.04 -0.06 -0.04 3.22 3.19 1dg6A1 ILE 256 H 0.08 0.64 0.32 -0.55 8.25 8.75 1dg6A1 ILE 256 HA 0.05 0.34 1.19 -0.75 4.18 5.00 1dg6A1 ILE 256 HB 0.11 0.00 0.12 -0.04 1.89 2.08 1dg6A1 ILE 256 HG12 -0.08 0.06 -0.18 -0.04 1.49 1.25 1dg6A1 ILE 256 HG13 -0.14 -0.03 -0.12 -0.04 1.21 0.88 1dg6A1 ILE 256 HG23 0.05 0.00 -0.04 -0.04 0.93 0.91 1dg6A1 ILE 256 HD13 -0.07 0.02 -0.22 -0.04 0.88 0.57 1dg6A1 PHE 257 H -0.19 0.58 0.37 -0.55 8.34 8.55 1dg6A1 PHE 257 HA 0.06 0.18 0.77 -0.75 4.62 4.88 1dg6A1 PHE 257 HB2 0.09 0.09 0.09 -0.04 3.15 3.38 1dg6A1 PHE 257 HB3 0.14 0.05 -0.24 -0.04 3.06 2.97 1dg6A1 PHE 257 HD2 0.09 0.03 -0.41 -0.04 7.28 6.95 1dg6A1 PHE 257 HE2 -0.27 0.01 0.37 -0.04 7.38 7.45 1dg6A1 PHE 257 HZ -0.46 -0.01 -0.11 -0.04 7.32 6.70 1dg6A1 VAL 258 H 0.09 0.28 0.27 -0.55 8.24 8.33 1dg6A1 VAL 258 HA -0.10 0.32 1.12 -0.75 4.13 4.72 1dg6A1 VAL 258 HB 0.17 -0.05 0.16 -0.04 2.12 2.35 1dg6A1 VAL 258 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1dg6A1 VAL 258 HG23 -1.05 0.00 -0.06 -0.04 0.95 -0.20 1dg6A1 SER 259 H 0.18 0.71 0.38 -0.55 8.46 9.18 1dg6A1 SER 259 HA 0.15 0.22 0.79 -0.75 4.49 4.90 1dg6A1 SER 259 HB2 0.18 -0.06 -0.50 -0.04 3.95 3.53 1dg6A1 SER 259 HB3 0.37 0.00 -0.27 -0.04 3.93 3.98 1dg6A1 VAL 260 H 0.14 0.48 0.32 -0.55 8.24 8.62 1dg6A1 VAL 260 HA 0.21 0.34 1.14 -0.75 4.13 5.07 1dg6A1 VAL 260 HB 0.23 0.22 0.05 -0.04 2.12 2.57 1dg6A1 VAL 260 HG13 0.03 -0.03 -0.18 -0.04 0.97 0.75 1dg6A1 VAL 260 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.77 1dg6A1 THR 261 H 0.19 0.39 0.30 -0.55 8.28 8.61 1dg6A1 THR 261 HA 0.14 0.07 0.90 -0.75 4.39 4.74 1dg6A1 THR 261 HB 0.06 -0.01 0.21 -0.04 4.32 4.54 1dg6A1 THR 261 HG23 0.18 0.01 0.04 -0.04 1.22 1.40 1dg6A1 ASN 262 H 0.11 0.14 0.15 -0.55 8.53 8.38 1dg6A1 ASN 262 HA 0.20 0.02 0.37 -0.75 4.76 4.59 1dg6A1 ASN 262 HB2 0.13 0.12 -0.33 -0.04 2.88 2.76 1dg6A1 ASN 262 HB3 -0.09 -0.02 0.14 -0.04 2.79 2.78 1dg6A1 ASN 262 HD21 -0.09 -0.07 0.02 -0.04 7.03 6.85 1dg6A1 ASN 262 HD22 -0.11 0.21 -0.13 -0.04 7.74 7.67 1dg6A1 GLU 263 H 0.12 0.11 -0.18 -0.55 8.60 8.11 1dg6A1 GLU 263 HA -0.05 0.17 0.22 -0.75 4.29 3.87 1dg6A1 GLU 263 HB2 -0.05 0.04 0.03 -0.04 2.09 2.07 1dg6A1 GLU 263 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 1dg6A1 GLU 263 HG2 0.07 -0.08 0.01 -0.04 2.34 2.30 1dg6A1 GLU 263 HG3 0.06 0.09 -0.38 -0.04 2.34 2.08 1dg6A1 HIS 264 H 0.31 0.01 -0.39 -0.55 8.41 7.79 1dg6A1 HIS 264 HA -0.04 0.12 0.49 -0.75 4.63 4.45 1dg6A1 HIS 264 HB2 -0.02 0.05 0.10 -0.04 3.26 3.35 1dg6A1 HIS 264 HB3 -0.02 -0.04 0.06 -0.04 3.20 3.15 1dg6A1 HIS 264 HD2 -0.02 0.04 -0.12 -0.04 6.97 6.82 1dg6A1 HIS 264 HE1 -0.04 -0.04 0.00 -0.04 7.75 7.63 1dg6A1 LEU 265 H -0.36 0.45 -0.42 -0.55 8.37 7.49 1dg6A1 LEU 265 HA -0.12 0.23 0.88 -0.75 4.35 4.59 1dg6A1 LEU 265 HB2 0.06 0.12 0.03 -0.04 1.64 1.81 1dg6A1 LEU 265 HB3 0.12 -0.07 0.06 -0.04 1.64 1.71 1dg6A1 LEU 265 HG -0.98 -0.10 -0.06 -0.04 1.64 0.45 1dg6A1 LEU 265 HD13 -0.33 -0.01 -0.09 -0.04 0.93 0.46 1dg6A1 LEU 265 HD23 -0.17 0.03 -0.12 -0.04 0.89 0.59 1dg6A1 ILE 266 H -0.17 0.39 -0.22 -0.55 8.25 7.70 1dg6A1 ILE 266 HA -0.34 0.21 0.65 -0.75 4.18 3.95 1dg6A1 ILE 266 HB -0.21 0.06 0.11 -0.04 1.89 1.81 1dg6A1 ILE 266 HG12 -0.37 0.01 -0.01 -0.04 1.49 1.08 1dg6A1 ILE 266 HG13 -0.31 -0.06 -0.03 -0.04 1.21 0.77 1dg6A1 ILE 266 HG23 -0.23 -0.05 -0.27 -0.04 0.93 0.34 1dg6A1 ILE 266 HD13 -1.13 -0.01 -0.25 -0.04 0.88 -0.55 1dg6A1 ASP 267 H -0.17 0.78 0.36 -0.55 8.40 8.81 1dg6A1 ASP 267 HA -0.07 0.11 0.75 -0.75 4.63 4.66 1dg6A1 ASP 267 HB2 -0.25 0.10 0.05 -0.04 2.71 2.58 1dg6A1 ASP 267 HB3 -0.14 0.02 0.19 -0.04 2.70 2.73 1dg6A1 MET 268 H -0.02 0.26 0.12 -0.55 8.47 8.28 1dg6A1 MET 268 HA 0.03 0.19 0.54 -0.75 4.52 4.52 1dg6A1 MET 268 HB2 -0.03 0.14 0.12 -0.04 2.15 2.34 1dg6A1 MET 268 HB3 -0.01 -0.20 0.24 -0.04 2.03 2.02 1dg6A1 MET 268 HG2 -0.12 0.12 -0.17 -0.04 2.63 2.41 1dg6A1 MET 268 HG3 -0.16 0.02 -0.00 -0.04 2.56 2.38 1dg6A1 MET 268 HE3 -0.65 -0.03 -0.13 -0.04 2.10 1.25 1dg6A1 ASP 269 H 0.09 0.12 -0.39 -0.55 8.40 7.67 1dg6A1 ASP 269 HA 0.11 -0.03 0.51 -0.75 4.63 4.46 1dg6A1 ASP 269 HB2 0.13 0.08 0.04 -0.04 2.71 2.92 1dg6A1 ASP 269 HB3 0.04 -0.10 -0.07 -0.04 2.70 2.53 1dg6A1 HIS 270 H 0.15 0.14 0.10 -0.55 8.41 8.26 1dg6A1 HIS 270 HA 0.25 0.13 0.23 -0.75 4.63 4.49 1dg6A1 HIS 270 HB2 0.21 -0.01 0.12 -0.04 3.26 3.53 1dg6A1 HIS 270 HB3 0.14 0.20 0.10 -0.04 3.20 3.59 1dg6A1 HIS 270 HD2 0.07 -0.01 0.01 -0.04 6.97 7.00 1dg6A1 HIS 270 HE1 -0.08 0.03 -0.05 -0.04 7.75 7.61 1dg6A1 GLU 271 H -0.15 -0.03 -0.30 -0.55 8.60 7.58 1dg6A1 GLU 271 HA 0.26 0.21 0.55 -0.75 4.29 4.56 1dg6A1 GLU 271 HB2 -0.00 -0.02 -0.08 -0.04 2.09 1.94 1dg6A1 GLU 271 HB3 0.07 0.05 0.04 -0.04 1.99 2.11 1dg6A1 GLU 271 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 1dg6A1 GLU 271 HG3 -0.11 0.02 -0.11 -0.04 2.34 2.10 1dg6A1 ALA 272 H 0.17 0.25 -0.35 -0.55 8.40 7.93 1dg6A1 ALA 272 HA 0.07 0.17 0.66 -0.75 4.34 4.48 1dg6A1 ALA 272 HB3 0.10 -0.02 -0.01 -0.04 1.41 1.45 1dg6A1 SER 273 H 0.26 0.39 0.04 -0.55 8.46 8.61 1dg6A1 SER 273 HA -0.02 0.34 0.92 -0.75 4.49 4.97 1dg6A1 SER 273 HB2 0.19 -0.09 0.16 -0.04 3.95 4.16 1dg6A1 SER 273 HB3 0.23 0.03 0.10 -0.04 3.93 4.25 1dg6A1 PHE 274 H -0.08 0.70 0.44 -0.55 8.34 8.84 1dg6A1 PHE 274 HA -0.10 0.11 0.82 -0.75 4.62 4.70 1dg6A1 PHE 274 HB2 -0.48 0.02 0.07 -0.04 3.15 2.72 1dg6A1 PHE 274 HB3 0.08 0.13 -0.10 -0.04 3.06 3.13 1dg6A1 PHE 274 HD2 0.27 0.03 -0.50 -0.04 7.28 7.05 1dg6A1 PHE 274 HE2 0.39 0.08 -0.19 -0.04 7.38 7.61 1dg6A1 PHE 274 HZ 0.23 -0.02 -0.12 -0.04 7.32 7.37 1dg6A1 PHE 275 H -0.43 0.65 0.40 -0.55 8.34 8.41 1dg6A1 PHE 275 HA -0.45 0.23 1.00 -0.75 4.62 4.65 1dg6A1 PHE 275 HB2 -1.14 -0.00 -0.16 -0.04 3.15 1.82 1dg6A1 PHE 275 HB3 -1.49 -0.04 0.07 -0.04 3.06 1.57 1dg6A1 PHE 275 HD2 -0.65 0.14 0.06 -0.04 7.28 6.79 1dg6A1 PHE 275 HE2 -0.13 0.05 -0.03 -0.04 7.38 7.23 1dg6A1 PHE 275 HZ -0.10 -0.05 -0.41 -0.04 7.32 6.72 1dg6A1 GLY 276 H -0.79 0.68 0.44 -0.55 8.43 8.20 1dg6A1 GLY 276 HA2 -0.61 0.07 0.67 -0.51 4.01 3.63 1dg6A1 GLY 276 HA3 -0.56 0.06 0.42 -0.51 4.01 3.43 1dg6A1 ALA 277 H -0.09 0.56 0.43 -0.55 8.40 8.75 1dg6A1 ALA 277 HA 0.07 0.33 0.82 -0.75 4.34 4.81 1dg6A1 ALA 277 HB3 -0.11 -0.01 -0.11 -0.04 1.41 1.14 1dg6A1 PHE 278 H -0.03 0.54 0.35 -0.55 8.34 8.65 1dg6A1 PHE 278 HA 0.18 0.19 0.86 -0.75 4.62 5.09 1dg6A1 PHE 278 HB2 0.11 0.11 0.16 -0.04 3.15 3.49 1dg6A1 PHE 278 HB3 0.18 -0.01 0.05 -0.04 3.06 3.24 1dg6A1 PHE 278 HD2 0.21 0.10 -0.25 -0.04 7.28 7.30 1dg6A1 PHE 278 HE2 0.06 -0.00 -0.09 -0.04 7.38 7.31 1dg6A1 PHE 278 HZ -0.22 -0.01 -0.06 -0.04 7.32 6.99 1dg6A1 LEU 279 H 0.14 0.62 0.29 -0.55 8.37 8.87 1dg6A1 LEU 279 HA -0.65 0.11 0.68 -0.75 4.35 3.74 1dg6A1 LEU 279 HB2 -0.36 0.02 0.09 -0.04 1.64 1.35 1dg6A1 LEU 279 HB3 -0.05 0.01 0.22 -0.04 1.64 1.78 1dg6A1 LEU 279 HG -0.14 -0.08 -0.18 -0.04 1.64 1.21 1dg6A1 LEU 279 HD13 -0.51 0.06 -0.06 -0.04 0.93 0.38 1dg6A1 LEU 279 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.78 1dg6A1 VAL 280 H -0.09 0.67 0.45 -0.55 8.24 8.72 1dg6A1 VAL 280 HA 0.17 0.22 0.92 -0.75 4.13 4.68 1dg6A1 VAL 280 HB 0.17 0.02 0.08 -0.04 2.12 2.35 1dg6A1 VAL 280 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1dg6A1 VAL 280 HG23 0.10 -0.02 -0.16 -0.04 0.95 0.82 1dg6A1 GLY 281 H 0.03 0.10 0.17 -0.55 8.43 8.17 1dg6A1 GLY 281 HA2 0.01 0.13 -0.04 -0.51 4.01 3.60 1dg6A1 GLY 281 HA3 0.09 0.19 0.62 -0.51 4.01 4.41