============================================================================= 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 7 0.900 15.538 30.545 18.407 -99.200 -91.000 TRP 24 1.040 19.290 35.032 10.016 -99.200 -91.000 TRP6 24 1.020 20.531 34.162 11.861 -99.200 -91.000 HIS 31 0.900 15.989 22.352 18.203 -99.200 -91.000 PHE 33 1.000 8.903 30.056 17.105 -99.200 -91.000 HIS 38 0.900 6.880 38.355 5.748 -99.200 -91.000 HIS 47 0.900 3.420 39.202 9.329 -99.200 -91.000 PHE 51 1.000 6.109 49.290 23.953 -99.200 -91.000 TYR 52 0.840 7.277 42.816 17.627 -99.200 -91.000 TYR 53 0.840 14.667 40.164 24.817 -99.200 -91.000 TYR 55 0.840 16.047 35.770 20.895 -99.200 -91.000 TYR 59 0.840 30.791 29.076 18.767 -99.200 -91.000 PHE 60 1.000 31.822 37.171 15.586 -99.200 -91.000 PHE 62 1.000 39.692 33.367 16.369 -99.200 -91.000 TYR 79 0.840 27.909 46.540 14.007 -99.200 -91.000 TYR 81 0.840 22.642 48.248 11.319 -99.200 -91.000 TYR 83 0.840 17.046 48.491 5.419 -99.200 -91.000 TYR 86 0.840 16.101 57.945 7.062 -99.200 -91.000 TRP 101 1.040 44.546 42.636 22.294 -99.200 -91.000 TRP6 101 1.020 45.226 44.057 20.526 -99.200 -91.000 TYR 107 0.840 41.306 26.736 21.477 -99.200 -91.000 TYR 110 0.840 37.033 35.357 21.407 -99.200 -91.000 TYR 113 0.840 21.045 36.782 24.260 -99.200 -91.000 PHE 118 1.000 15.826 48.325 20.703 -99.200 -91.000 PHE 127 1.000 19.889 44.712 8.428 -99.200 -91.000 HIS 134 0.900 36.698 35.819 7.995 -99.200 -91.000 HIS 140 0.900 20.103 23.053 15.125 -99.200 -91.000 PHE 144 1.000 20.315 31.449 19.733 -99.200 -91.000 PHE 145 1.000 17.153 38.578 13.701 -99.200 -91.000 PHE 148 1.000 10.122 37.461 23.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0gA1 PRO 119 HA 0.02 -0.00 0.23 -0.51 4.44 4.19 1d0gA1 PRO 119 HB2 0.01 -0.00 -0.07 -0.04 2.28 2.18 1d0gA1 PRO 119 HB3 0.02 0.01 0.04 -0.04 2.02 2.04 1d0gA1 PRO 119 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1d0gA1 PRO 119 HG3 0.00 0.01 0.05 -0.04 2.03 2.06 1d0gA1 PRO 119 HD2 -0.00 -0.02 0.06 -0.04 3.68 3.68 1d0gA1 PRO 119 HD3 -0.01 0.03 0.05 -0.04 3.65 3.68 1d0gA1 GLN 120 H 0.02 0.15 0.09 -0.55 8.47 8.18 1d0gA1 GLN 120 HA 0.04 0.23 0.81 -0.75 4.36 4.68 1d0gA1 GLN 120 HB2 0.02 -0.02 0.04 -0.04 2.15 2.14 1d0gA1 GLN 120 HB3 0.02 0.01 0.16 -0.04 2.02 2.17 1d0gA1 GLN 120 HG2 0.02 -0.05 -0.24 -0.04 2.40 2.09 1d0gA1 GLN 120 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.33 1d0gA1 GLN 120 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.94 1d0gA1 GLN 120 HE22 0.02 -0.03 -0.09 -0.04 7.69 7.55 1d0gA1 ARG 121 H 0.03 0.08 -0.04 -0.55 8.46 7.98 1d0gA1 ARG 121 HA 0.04 0.10 0.69 -0.75 4.34 4.42 1d0gA1 ARG 121 HB2 0.02 0.00 0.08 -0.04 1.90 1.96 1d0gA1 ARG 121 HB3 0.03 0.03 -0.01 -0.04 1.80 1.81 1d0gA1 ARG 121 HG2 -0.01 0.04 -0.00 -0.04 1.67 1.65 1d0gA1 ARG 121 HG3 0.00 -0.03 -0.08 -0.04 1.67 1.52 1d0gA1 ARG 121 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 1d0gA1 ARG 121 HD3 -0.01 0.02 0.05 -0.04 3.22 3.24 1d0gA1 VAL 122 H 0.09 0.14 0.13 -0.55 8.24 8.05 1d0gA1 VAL 122 HA 0.12 0.53 1.10 -0.75 4.13 5.13 1d0gA1 VAL 122 HB 0.12 -0.13 0.27 -0.04 2.12 2.33 1d0gA1 VAL 122 HG13 0.20 0.01 0.01 -0.04 0.97 1.15 1d0gA1 VAL 122 HG23 0.08 0.02 -0.10 -0.04 0.95 0.91 1d0gA1 ALA 123 H 0.20 0.54 0.22 -0.55 8.40 8.81 1d0gA1 ALA 123 HA 0.26 0.25 0.83 -0.75 4.34 4.93 1d0gA1 ALA 123 HB3 0.33 -0.01 -0.03 -0.04 1.41 1.65 1d0gA1 ALA 124 H 0.07 0.55 0.37 -0.55 8.40 8.84 1d0gA1 ALA 124 HA -0.86 0.11 0.58 -0.75 4.34 3.41 1d0gA1 ALA 124 HB3 -0.28 0.00 -0.05 -0.04 1.41 1.03 1d0gA1 HIS 125 H -0.96 0.54 0.26 -0.55 8.41 7.71 1d0gA1 HIS 125 HA -0.25 0.17 0.89 -0.75 4.63 4.68 1d0gA1 HIS 125 HB2 -0.04 -0.03 -0.04 -0.04 3.26 3.11 1d0gA1 HIS 125 HB3 -0.22 -0.05 0.23 -0.04 3.20 3.12 1d0gA1 HIS 125 HD2 0.04 0.29 -0.01 -0.04 6.97 7.25 1d0gA1 HIS 125 HE1 -0.92 -0.04 -0.13 -0.04 7.75 6.62 1d0gA1 ILE 126 H -0.54 0.82 0.42 -0.55 8.25 8.40 1d0gA1 ILE 126 HA -0.12 0.17 1.15 -0.75 4.18 4.62 1d0gA1 ILE 126 HB -0.06 0.00 0.04 -0.04 1.89 1.83 1d0gA1 ILE 126 HG12 -0.66 0.13 0.03 -0.04 1.49 0.95 1d0gA1 ILE 126 HG13 -0.91 -0.05 -0.10 -0.04 1.21 0.12 1d0gA1 ILE 126 HG23 -0.22 -0.03 -0.24 -0.04 0.93 0.40 1d0gA1 ILE 126 HD13 -0.31 -0.02 -0.19 -0.04 0.88 0.32 1d0gA1 THR 127 H 0.14 0.32 0.33 -0.55 8.28 8.52 1d0gA1 THR 127 HA 0.57 0.16 0.89 -0.75 4.39 5.25 1d0gA1 THR 127 HB 0.39 0.00 0.24 -0.04 4.32 4.90 1d0gA1 THR 127 HG23 0.26 0.01 -0.16 -0.04 1.22 1.30 1d0gA1 GLY 128 H 0.41 0.21 0.07 -0.55 8.43 8.58 1d0gA1 GLY 128 HA2 0.18 0.25 0.88 -0.51 4.01 4.81 1d0gA1 GLY 128 HA3 0.05 -0.05 0.27 -0.51 4.01 3.77 1d0gA1 THR 129 H 0.01 0.22 0.17 -0.55 8.28 8.13 1d0gA1 THR 129 HA 0.10 0.13 0.67 -0.75 4.39 4.54 1d0gA1 THR 129 HB 0.03 -0.03 -0.10 -0.04 4.32 4.18 1d0gA1 THR 129 HG23 0.06 0.03 -0.12 -0.04 1.22 1.14 1d0gA1 ARG 130 H 0.06 0.13 -0.07 -0.55 8.46 8.02 1d0gA1 ARG 130 HA -0.00 -0.04 0.51 -0.75 4.34 4.06 1d0gA1 ARG 130 HB2 0.03 -0.09 0.02 -0.04 1.90 1.82 1d0gA1 ARG 130 HB3 0.02 0.08 0.17 -0.04 1.80 2.03 1d0gA1 ARG 130 HG2 -0.00 0.06 0.01 -0.04 1.67 1.70 1d0gA1 ARG 130 HG3 0.00 -0.10 0.05 -0.04 1.67 1.58 1d0gA1 ARG 130 HD2 0.01 0.04 0.01 -0.04 3.22 3.25 1d0gA1 ARG 130 HD3 0.00 0.04 -0.01 -0.04 3.22 3.22 1d0gA1 GLY 131 H -0.02 0.18 0.19 -0.55 8.43 8.24 1d0gA1 GLY 131 HA2 -0.00 0.08 0.13 -0.51 4.01 3.70 1d0gA1 GLY 131 HA3 -0.01 0.05 0.19 -0.51 4.01 3.73 1d0gA1 GLU 144 HA -0.06 -0.00 0.21 -0.75 4.29 3.68 1d0gA1 GLU 144 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.04 1d0gA1 GLU 144 HB3 -0.03 -0.00 -0.01 -0.04 1.99 1.91 1d0gA1 GLU 144 HG2 -0.05 -0.01 0.05 -0.04 2.34 2.30 1d0gA1 GLU 144 HG3 -0.05 0.00 0.04 -0.04 2.34 2.29 1d0gA1 LYS 145 H -0.03 0.22 0.05 -0.55 8.42 8.11 1d0gA1 LYS 145 HA -0.04 0.16 0.76 -0.75 4.32 4.44 1d0gA1 LYS 145 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1d0gA1 LYS 145 HB3 -0.03 0.00 0.18 -0.04 1.79 1.90 1d0gA1 LYS 145 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.48 1d0gA1 LYS 145 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1d0gA1 LYS 145 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1d0gA1 LYS 145 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1d0gA1 LYS 145 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1d0gA1 LYS 145 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1d0gA1 ALA 146 H -0.14 0.18 -0.57 -0.55 8.40 7.32 1d0gA1 ALA 146 HA -0.31 0.10 0.70 -0.75 4.34 4.08 1d0gA1 ALA 146 HB3 -0.61 0.00 -0.14 -0.04 1.41 0.61 1d0gA1 LEU 147 H -0.10 0.05 0.00 -0.55 8.37 7.77 1d0gA1 LEU 147 HA -0.12 0.10 0.38 -0.75 4.35 3.96 1d0gA1 LEU 147 HB2 -1.20 -0.03 -0.05 -0.04 1.64 0.32 1d0gA1 LEU 147 HB3 -0.35 -0.04 -0.03 -0.04 1.64 1.18 1d0gA1 LEU 147 HG -0.13 0.01 -0.04 -0.04 1.64 1.44 1d0gA1 LEU 147 HD13 -0.15 -0.00 -0.06 -0.04 0.93 0.68 1d0gA1 LEU 147 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1d0gA1 GLY 148 H 0.00 0.04 0.09 -0.55 8.43 8.02 1d0gA1 GLY 148 HA2 0.10 -0.08 0.31 -0.51 4.01 3.83 1d0gA1 GLY 148 HA3 0.19 0.02 0.10 -0.51 4.01 3.81 1d0gA1 ARG 149 H 0.10 0.54 0.35 -0.55 8.46 8.90 1d0gA1 ARG 149 HA 0.01 0.19 0.86 -0.75 4.34 4.64 1d0gA1 ARG 149 HB2 0.02 -0.08 0.10 -0.04 1.90 1.89 1d0gA1 ARG 149 HB3 -0.01 0.07 0.05 -0.04 1.80 1.86 1d0gA1 ARG 149 HG2 -0.01 0.07 0.01 -0.04 1.67 1.70 1d0gA1 ARG 149 HG3 0.02 0.02 -0.59 -0.04 1.67 1.08 1d0gA1 ARG 149 HD2 0.03 -0.08 -0.04 -0.04 3.22 3.09 1d0gA1 ARG 149 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.12 1d0gA1 LYS 150 H -0.03 0.16 0.11 -0.55 8.42 8.12 1d0gA1 LYS 150 HA 0.11 0.22 0.69 -0.75 4.32 4.59 1d0gA1 LYS 150 HB2 -0.19 0.01 0.01 -0.04 1.87 1.66 1d0gA1 LYS 150 HB3 -0.14 -0.04 0.11 -0.04 1.79 1.68 1d0gA1 LYS 150 HG2 -0.09 -0.08 -0.39 -0.04 1.46 0.85 1d0gA1 LYS 150 HG3 0.03 0.11 -0.02 -0.04 1.46 1.54 1d0gA1 LYS 150 HD2 -0.40 0.05 -0.11 -0.04 1.69 1.19 1d0gA1 LYS 150 HD3 -1.21 -0.05 -0.09 -0.04 1.68 0.28 1d0gA1 LYS 150 HE2 -0.24 -0.08 -0.03 -0.04 2.99 2.59 1d0gA1 LYS 150 HE3 -0.15 0.08 -0.04 -0.04 2.99 2.83 1d0gA1 ILE 151 H 0.04 0.64 0.33 -0.55 8.25 8.70 1d0gA1 ILE 151 HA -0.23 0.02 0.50 -0.75 4.18 3.72 1d0gA1 ILE 151 HB -0.20 0.04 0.17 -0.04 1.89 1.86 1d0gA1 ILE 151 HG12 -0.23 -0.01 -0.07 -0.04 1.49 1.14 1d0gA1 ILE 151 HG13 -0.07 0.08 -0.06 -0.04 1.21 1.12 1d0gA1 ILE 151 HG23 -1.24 -0.03 -0.14 -0.04 0.93 -0.53 1d0gA1 ILE 151 HD13 -0.18 -0.01 -0.10 -0.04 0.88 0.55 1d0gA1 ASN 152 H -0.19 0.15 0.13 -0.55 8.53 8.08 1d0gA1 ASN 152 HA -0.00 0.28 1.06 -0.75 4.76 5.35 1d0gA1 ASN 152 HB2 -0.01 -0.08 -0.00 -0.04 2.88 2.74 1d0gA1 ASN 152 HB3 -0.05 0.13 -0.20 -0.04 2.79 2.64 1d0gA1 ASN 152 HD21 -0.06 -0.02 -0.11 -0.04 7.03 6.80 1d0gA1 ASN 152 HD22 -0.06 0.04 -0.03 -0.04 7.74 7.64 1d0gA1 SER 153 H -0.35 0.05 -0.01 -0.55 8.46 7.60 1d0gA1 SER 153 HA -0.05 0.20 0.64 -0.75 4.49 4.53 1d0gA1 SER 153 HB2 -0.10 0.01 0.21 -0.04 3.95 4.03 1d0gA1 SER 153 HB3 -0.12 0.00 0.13 -0.04 3.93 3.90 1d0gA1 TRP 154 H 0.02 0.05 -0.52 -0.55 7.97 6.97 1d0gA1 TRP 154 HA 0.05 0.09 0.12 -0.75 4.62 4.13 1d0gA1 TRP 154 HB2 0.07 -0.05 -0.19 -0.04 3.23 3.02 1d0gA1 TRP 154 HB3 0.07 -0.00 -0.14 -0.04 3.23 3.13 1d0gA1 TRP 154 HD1 0.11 0.06 -0.01 -0.04 7.22 7.34 1d0gA1 TRP 154 HE1 -0.08 0.02 0.09 -0.04 10.20 10.18 1d0gA1 TRP 154 HE3 0.08 -0.11 -0.41 -0.04 7.59 7.11 1d0gA1 TRP 154 HZ2 -0.18 -0.01 -0.08 -0.04 7.44 7.12 1d0gA1 TRP 154 HZ3 0.10 0.15 -0.33 -0.04 7.13 7.01 1d0gA1 TRP 154 HH2 -0.02 0.09 -0.16 -0.04 7.19 7.06 1d0gA1 GLU 155 H 0.27 0.61 0.33 -0.55 8.60 9.26 1d0gA1 GLU 155 HA 0.14 0.05 0.59 -0.75 4.29 4.32 1d0gA1 GLU 155 HB2 0.08 0.00 0.04 -0.04 2.09 2.17 1d0gA1 GLU 155 HB3 0.10 0.10 -0.13 -0.04 1.99 2.02 1d0gA1 GLU 155 HG2 0.14 0.07 0.01 -0.04 2.34 2.52 1d0gA1 GLU 155 HG3 0.10 -0.02 -0.10 -0.04 2.34 2.28 1d0gA1 SER 156 H 0.08 0.14 0.15 -0.55 8.46 8.28 1d0gA1 SER 156 HA 0.05 0.08 0.57 -0.75 4.49 4.44 1d0gA1 SER 156 HB2 0.06 0.03 -0.03 -0.04 3.95 3.97 1d0gA1 SER 156 HB3 0.06 -0.01 0.05 -0.04 3.93 3.98 1d0gA1 SER 157 H 0.07 0.20 0.11 -0.55 8.46 8.29 1d0gA1 SER 157 HA 0.05 0.00 0.42 -0.75 4.49 4.21 1d0gA1 SER 157 HB2 0.03 -0.11 0.08 -0.04 3.95 3.91 1d0gA1 SER 157 HB3 0.04 0.14 0.41 -0.04 3.93 4.47 1d0gA1 ARG 158 H 0.04 0.16 0.13 -0.55 8.46 8.24 1d0gA1 ARG 158 HA 0.03 0.04 1.10 -0.75 4.34 4.75 1d0gA1 ARG 158 HB2 0.11 0.24 -0.00 -0.04 1.90 2.21 1d0gA1 ARG 158 HB3 0.06 0.03 0.17 -0.04 1.80 2.02 1d0gA1 ARG 158 HG2 0.13 -0.25 0.14 -0.04 1.67 1.64 1d0gA1 ARG 158 HG3 0.16 0.09 -0.07 -0.04 1.67 1.80 1d0gA1 ARG 158 HD2 0.06 0.01 0.10 -0.04 3.22 3.34 1d0gA1 ARG 158 HD3 0.11 0.00 0.11 -0.04 3.22 3.40 1d0gA1 SER 159 H -0.04 0.27 -0.08 -0.55 8.46 8.06 1d0gA1 SER 159 HA -0.07 0.16 0.69 -0.75 4.49 4.51 1d0gA1 SER 159 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.96 1d0gA1 SER 159 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 1d0gA1 GLY 160 H -0.15 -0.02 -0.11 -0.55 8.43 7.61 1d0gA1 GLY 160 HA2 -1.18 0.18 0.70 -0.51 4.01 3.21 1d0gA1 GLY 160 HA3 -0.43 0.07 0.27 -0.51 4.01 3.40 1d0gA1 HIS 161 H -0.20 0.14 -0.28 -0.55 8.41 7.53 1d0gA1 HIS 161 HA 0.05 0.01 0.25 -0.75 4.63 4.19 1d0gA1 HIS 161 HB2 0.13 0.22 -0.18 -0.04 3.26 3.39 1d0gA1 HIS 161 HB3 0.06 -0.01 0.12 -0.04 3.20 3.33 1d0gA1 HIS 161 HD2 0.01 0.02 -0.03 -0.04 6.97 6.93 1d0gA1 HIS 161 HE1 0.16 -0.02 -0.07 -0.04 7.75 7.77 1d0gA1 SER 162 H 0.11 0.04 -0.02 -0.55 8.46 8.06 1d0gA1 SER 162 HA 0.20 0.38 1.18 -0.75 4.49 5.50 1d0gA1 SER 162 HB2 0.03 -0.02 0.30 -0.04 3.95 4.21 1d0gA1 SER 162 HB3 0.09 -0.06 0.09 -0.04 3.93 4.00 1d0gA1 PHE 163 H -0.20 0.59 0.41 -0.55 8.34 8.58 1d0gA1 PHE 163 HA 0.04 0.04 0.72 -0.75 4.62 4.67 1d0gA1 PHE 163 HB2 0.03 0.01 0.03 -0.04 3.15 3.18 1d0gA1 PHE 163 HB3 0.04 0.02 -0.22 -0.04 3.06 2.86 1d0gA1 PHE 163 HD2 0.04 0.04 -0.35 -0.04 7.28 6.97 1d0gA1 PHE 163 HE2 0.03 0.06 -0.29 -0.04 7.38 7.13 1d0gA1 PHE 163 HZ 0.05 0.01 -0.21 -0.04 7.32 7.13 1d0gA1 LEU 164 H 0.21 0.28 0.18 -0.55 8.37 8.50 1d0gA1 LEU 164 HA -0.10 0.13 0.85 -0.75 4.35 4.48 1d0gA1 LEU 164 HB2 0.06 -0.05 0.16 -0.04 1.64 1.77 1d0gA1 LEU 164 HB3 0.02 0.23 0.01 -0.04 1.64 1.87 1d0gA1 LEU 164 HG -0.05 -0.04 -0.43 -0.04 1.64 1.08 1d0gA1 LEU 164 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 1d0gA1 LEU 164 HD23 -0.13 0.02 -0.24 -0.04 0.89 0.49 1d0gA1 SER 165 H 0.11 0.56 0.19 -0.55 8.46 8.78 1d0gA1 SER 165 HA 0.13 0.08 0.82 -0.75 4.49 4.76 1d0gA1 SER 165 HB2 0.23 -0.04 -0.06 -0.04 3.95 4.05 1d0gA1 SER 165 HB3 0.31 0.01 0.14 -0.04 3.93 4.35 1d0gA1 ASN 166 H 0.09 0.15 0.10 -0.55 8.53 8.33 1d0gA1 ASN 166 HA 0.16 0.01 0.32 -0.75 4.76 4.50 1d0gA1 ASN 166 HB2 0.09 0.33 0.10 -0.04 2.88 3.37 1d0gA1 ASN 166 HB3 0.11 -0.10 0.25 -0.04 2.79 3.01 1d0gA1 ASN 166 HD21 0.07 0.16 -0.17 -0.04 7.03 7.05 1d0gA1 ASN 166 HD22 0.08 0.49 -0.35 -0.04 7.74 7.92 1d0gA1 LEU 167 H -0.08 0.30 0.05 -0.55 8.37 8.10 1d0gA1 LEU 167 HA -0.86 0.22 0.52 -0.75 4.35 3.48 1d0gA1 LEU 167 HB2 -0.16 -0.12 -0.22 -0.04 1.64 1.11 1d0gA1 LEU 167 HB3 -0.25 0.03 -0.01 -0.04 1.64 1.36 1d0gA1 LEU 167 HG -0.24 -0.00 0.01 -0.04 1.64 1.36 1d0gA1 LEU 167 HD13 0.02 0.02 -0.46 -0.04 0.93 0.46 1d0gA1 LEU 167 HD23 -0.26 -0.02 -0.25 -0.04 0.89 0.32 1d0gA1 HIS 168 H -0.31 0.43 0.26 -0.55 8.41 8.24 1d0gA1 HIS 168 HA -0.01 0.12 0.62 -0.75 4.63 4.60 1d0gA1 HIS 168 HB2 0.07 -0.02 0.15 -0.04 3.26 3.42 1d0gA1 HIS 168 HB3 0.14 0.04 -0.17 -0.04 3.20 3.16 1d0gA1 HIS 168 HD2 0.06 0.12 -0.37 -0.04 6.97 6.74 1d0gA1 HIS 168 HE1 0.13 0.03 -0.12 -0.04 7.75 7.74 1d0gA1 LEU 169 H 0.17 0.16 0.15 -0.55 8.37 8.30 1d0gA1 LEU 169 HA 0.01 0.40 0.95 -0.75 4.35 4.96 1d0gA1 LEU 169 HB2 0.04 -0.03 -0.12 -0.04 1.64 1.48 1d0gA1 LEU 169 HB3 0.09 -0.02 0.04 -0.04 1.64 1.71 1d0gA1 LEU 169 HG 0.14 -0.11 -0.23 -0.04 1.64 1.40 1d0gA1 LEU 169 HD13 0.10 0.07 -0.36 -0.04 0.93 0.70 1d0gA1 LEU 169 HD23 0.16 0.00 -0.32 -0.04 0.89 0.69 1d0gA1 ARG 170 H 0.07 0.65 0.16 -0.55 8.46 8.79 1d0gA1 ARG 170 HA 0.10 0.07 0.77 -0.75 4.34 4.53 1d0gA1 ARG 170 HB2 0.21 0.01 -0.28 -0.04 1.90 1.80 1d0gA1 ARG 170 HB3 0.07 0.05 0.03 -0.04 1.80 1.91 1d0gA1 ARG 170 HG2 0.09 0.02 -0.07 -0.04 1.67 1.67 1d0gA1 ARG 170 HG3 0.05 0.01 -0.18 -0.04 1.67 1.51 1d0gA1 ARG 170 HD2 0.07 -0.05 0.12 -0.04 3.22 3.32 1d0gA1 ARG 170 HD3 0.12 0.03 0.02 -0.04 3.22 3.35 1d0gA1 ASN 171 H 0.06 0.17 0.12 -0.55 8.53 8.33 1d0gA1 ASN 171 HA 0.02 0.06 0.37 -0.75 4.76 4.45 1d0gA1 ASN 171 HB2 -0.01 0.17 0.10 -0.04 2.88 3.10 1d0gA1 ASN 171 HB3 -0.03 0.02 0.17 -0.04 2.79 2.91 1d0gA1 ASN 171 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1d0gA1 ASN 171 HD22 0.00 0.02 0.09 -0.04 7.74 7.81 1d0gA1 GLY 172 H 0.12 0.05 -0.16 -0.55 8.43 7.89 1d0gA1 GLY 172 HA2 0.33 -0.04 0.23 -0.51 4.01 4.03 1d0gA1 GLY 172 HA3 0.18 0.09 0.43 -0.51 4.01 4.21 1d0gA1 GLU 173 H 0.13 0.23 -0.63 -0.55 8.60 7.77 1d0gA1 GLU 173 HA 0.32 0.28 0.98 -0.75 4.29 5.11 1d0gA1 GLU 173 HB2 0.10 0.10 0.03 -0.04 2.09 2.28 1d0gA1 GLU 173 HB3 0.20 -0.05 -0.10 -0.04 1.99 2.00 1d0gA1 GLU 173 HG2 0.26 -0.05 -0.23 -0.04 2.34 2.28 1d0gA1 GLU 173 HG3 0.05 0.18 -0.22 -0.04 2.34 2.31 1d0gA1 LEU 174 H 0.18 0.67 0.31 -0.55 8.37 8.99 1d0gA1 LEU 174 HA -0.13 0.18 0.81 -0.75 4.35 4.45 1d0gA1 LEU 174 HB2 -0.23 0.03 0.14 -0.04 1.64 1.55 1d0gA1 LEU 174 HB3 -0.30 -0.00 -0.10 -0.04 1.64 1.20 1d0gA1 LEU 174 HG -0.38 -0.01 -0.15 -0.04 1.64 1.07 1d0gA1 LEU 174 HD13 -1.12 0.01 -0.22 -0.04 0.93 -0.44 1d0gA1 LEU 174 HD23 -0.28 0.01 -0.18 -0.04 0.89 0.40 1d0gA1 VAL 175 H -0.30 0.64 0.29 -0.55 8.24 8.32 1d0gA1 VAL 175 HA -0.12 0.29 0.86 -0.75 4.13 4.41 1d0gA1 VAL 175 HB -1.06 -0.14 0.04 -0.04 2.12 0.92 1d0gA1 VAL 175 HG13 0.03 0.04 -0.13 -0.04 0.97 0.86 1d0gA1 VAL 175 HG23 -0.14 0.03 -0.17 -0.04 0.95 0.63 1d0gA1 ILE 176 H -0.07 0.71 0.20 -0.55 8.25 8.54 1d0gA1 ILE 176 HA -0.19 0.08 0.64 -0.75 4.18 3.96 1d0gA1 ILE 176 HB -0.04 -0.01 0.05 -0.04 1.89 1.85 1d0gA1 ILE 176 HG12 -0.18 0.13 -0.17 -0.04 1.49 1.23 1d0gA1 ILE 176 HG13 -0.25 -0.04 -0.16 -0.04 1.21 0.73 1d0gA1 ILE 176 HG23 -0.04 -0.05 -0.35 -0.04 0.93 0.45 1d0gA1 ILE 176 HD13 -0.67 0.00 -0.22 -0.04 0.88 -0.05 1d0gA1 HIS 177 H 0.04 0.19 0.22 -0.55 8.41 8.32 1d0gA1 HIS 177 HA 0.05 0.13 0.88 -0.75 4.63 4.94 1d0gA1 HIS 177 HB2 0.08 0.15 0.11 -0.04 3.26 3.57 1d0gA1 HIS 177 HB3 0.07 -0.04 -0.02 -0.04 3.20 3.16 1d0gA1 HIS 177 HD2 0.08 0.08 -0.74 -0.04 6.97 6.34 1d0gA1 HIS 177 HE1 0.16 -0.01 -0.26 -0.04 7.75 7.60 1d0gA1 GLU 178 H 0.19 0.13 0.15 -0.55 8.60 8.53 1d0gA1 GLU 178 HA 0.11 0.13 0.95 -0.75 4.29 4.73 1d0gA1 GLU 178 HB2 0.16 -0.02 0.14 -0.04 2.09 2.33 1d0gA1 GLU 178 HB3 0.11 0.11 -0.05 -0.04 1.99 2.11 1d0gA1 GLU 178 HG2 0.08 0.01 0.07 -0.04 2.34 2.46 1d0gA1 GLU 178 HG3 0.10 -0.01 -0.01 -0.04 2.34 2.37 1d0gA1 LYS 179 H 0.08 0.08 0.11 -0.55 8.42 8.14 1d0gA1 LYS 179 HA 0.15 0.31 0.47 -0.75 4.32 4.49 1d0gA1 LYS 179 HB2 0.06 -0.24 0.21 -0.04 1.87 1.86 1d0gA1 LYS 179 HB3 0.04 -0.03 0.19 -0.04 1.79 1.94 1d0gA1 LYS 179 HG2 -0.03 -0.03 -0.24 -0.04 1.46 1.12 1d0gA1 LYS 179 HG3 0.02 0.13 0.06 -0.04 1.46 1.63 1d0gA1 LYS 179 HD2 0.03 -0.07 0.05 -0.04 1.69 1.65 1d0gA1 LYS 179 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 1d0gA1 LYS 179 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.84 1d0gA1 LYS 179 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.87 1d0gA1 GLY 180 H 0.12 0.56 0.38 -0.55 8.43 8.95 1d0gA1 GLY 180 HA2 -0.27 -0.02 0.28 -0.51 4.01 3.49 1d0gA1 GLY 180 HA3 -0.18 0.16 0.69 -0.51 4.01 4.18 1d0gA1 PHE 181 H -0.26 0.19 0.20 -0.55 8.34 7.92 1d0gA1 PHE 181 HA 0.03 0.10 0.63 -0.75 4.62 4.63 1d0gA1 PHE 181 HB2 -0.06 0.25 0.23 -0.04 3.15 3.53 1d0gA1 PHE 181 HB3 -0.03 -0.04 -0.05 -0.04 3.06 2.90 1d0gA1 PHE 181 HD2 -0.00 0.03 -0.08 -0.04 7.28 7.19 1d0gA1 PHE 181 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 1d0gA1 PHE 181 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 1d0gA1 TYR 182 H 0.32 0.77 0.38 -0.55 8.29 9.21 1d0gA1 TYR 182 HA 0.05 0.31 1.20 -0.75 4.56 5.36 1d0gA1 TYR 182 HB2 0.06 0.07 0.14 -0.04 3.06 3.29 1d0gA1 TYR 182 HB3 -0.01 -0.02 -0.15 -0.04 2.98 2.76 1d0gA1 TYR 182 HD2 0.04 0.02 -0.21 -0.04 7.15 6.95 1d0gA1 TYR 182 HE2 0.03 0.05 -0.15 -0.04 6.85 6.74 1d0gA1 TYR 183 H -0.13 0.53 0.26 -0.55 8.29 8.40 1d0gA1 TYR 183 HA -0.07 0.11 0.58 -0.75 4.56 4.43 1d0gA1 TYR 183 HB2 -0.31 -0.04 0.03 -0.04 3.06 2.70 1d0gA1 TYR 183 HB3 -1.31 -0.00 0.16 -0.04 2.98 1.79 1d0gA1 TYR 183 HD2 -0.06 -0.05 -0.20 -0.04 7.15 6.80 1d0gA1 TYR 183 HE2 0.17 0.00 -0.20 -0.04 6.85 6.77 1d0gA1 ILE 184 H -0.23 0.70 0.37 -0.55 8.25 8.54 1d0gA1 ILE 184 HA -0.15 0.22 0.99 -0.75 4.18 4.48 1d0gA1 ILE 184 HB -0.05 -0.03 0.09 -0.04 1.89 1.86 1d0gA1 ILE 184 HG12 -0.07 -0.02 -0.09 -0.04 1.49 1.28 1d0gA1 ILE 184 HG13 0.07 0.03 -0.26 -0.04 1.21 1.00 1d0gA1 ILE 184 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.78 1d0gA1 ILE 184 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 1d0gA1 TYR 185 H -0.38 0.66 0.36 -0.55 8.29 8.37 1d0gA1 TYR 185 HA -0.21 0.20 0.97 -0.75 4.56 4.77 1d0gA1 TYR 185 HB2 -0.15 0.07 0.07 -0.04 3.06 3.01 1d0gA1 TYR 185 HB3 0.03 -0.06 -0.24 -0.04 2.98 2.68 1d0gA1 TYR 185 HD2 0.43 0.02 -0.38 -0.04 7.15 7.18 1d0gA1 TYR 185 HE2 0.55 0.02 -0.19 -0.04 6.85 7.18 1d0gA1 SER 186 H -0.18 0.53 0.35 -0.55 8.46 8.62 1d0gA1 SER 186 HA 0.11 0.14 0.69 -0.75 4.49 4.67 1d0gA1 SER 186 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 1d0gA1 SER 186 HB3 -0.09 -0.07 -0.01 -0.04 3.93 3.72 1d0gA1 GLN 187 H -0.23 0.53 0.32 -0.55 8.47 8.54 1d0gA1 GLN 187 HA -0.04 0.38 1.03 -0.75 4.36 4.98 1d0gA1 GLN 187 HB2 -0.13 -0.06 -0.01 -0.04 2.15 1.91 1d0gA1 GLN 187 HB3 -1.46 -0.05 0.06 -0.04 2.02 0.53 1d0gA1 GLN 187 HG2 -0.19 0.30 -0.10 -0.04 2.40 2.37 1d0gA1 GLN 187 HG3 -0.00 0.01 -0.10 -0.04 2.39 2.25 1d0gA1 GLN 187 HE21 0.16 -0.06 -0.05 -0.04 6.97 6.99 1d0gA1 GLN 187 HE22 0.03 0.13 -0.08 -0.04 7.69 7.73 1d0gA1 THR 188 H 0.04 0.63 0.27 -0.55 8.28 8.67 1d0gA1 THR 188 HA -0.00 0.10 0.83 -0.75 4.39 4.56 1d0gA1 THR 188 HB -0.20 -0.01 -0.05 -0.04 4.32 4.02 1d0gA1 THR 188 HG23 0.04 -0.00 -0.17 -0.04 1.22 1.04 1d0gA1 TYR 189 H 0.07 0.21 0.02 -0.55 8.29 8.04 1d0gA1 TYR 189 HA 0.07 0.11 0.84 -0.75 4.56 4.83 1d0gA1 TYR 189 HB2 0.01 0.17 -0.02 -0.04 3.06 3.18 1d0gA1 TYR 189 HB3 -0.03 0.03 0.18 -0.04 2.98 3.12 1d0gA1 TYR 189 HD2 0.05 0.02 -0.15 -0.04 7.15 7.02 1d0gA1 TYR 189 HE2 -0.00 -0.06 -0.08 -0.04 6.85 6.66 1d0gA1 PHE 190 H 0.50 0.73 0.27 -0.55 8.34 9.28 1d0gA1 PHE 190 HA -0.02 0.17 0.60 -0.75 4.62 4.61 1d0gA1 PHE 190 HB2 0.18 0.07 0.19 -0.04 3.15 3.56 1d0gA1 PHE 190 HB3 0.13 -0.05 -0.10 -0.04 3.06 2.99 1d0gA1 PHE 190 HD2 0.03 0.11 -0.05 -0.04 7.28 7.32 1d0gA1 PHE 190 HE2 -0.03 0.10 -0.18 -0.04 7.38 7.22 1d0gA1 PHE 190 HZ -0.03 0.04 -0.08 -0.04 7.32 7.21 1d0gA1 ARG 191 H -0.06 0.86 0.27 -0.55 8.46 8.97 1d0gA1 ARG 191 HA -0.21 0.25 0.95 -0.75 4.34 4.58 1d0gA1 ARG 191 HB2 -1.16 -0.04 -0.21 -0.04 1.90 0.45 1d0gA1 ARG 191 HB3 -0.46 0.06 0.05 -0.04 1.80 1.42 1d0gA1 ARG 191 HG2 -0.20 -0.03 -0.10 -0.04 1.67 1.30 1d0gA1 ARG 191 HG3 -0.19 0.03 -0.15 -0.04 1.67 1.32 1d0gA1 ARG 191 HD2 -0.17 0.01 -0.02 -0.04 3.22 3.00 1d0gA1 ARG 191 HD3 -0.76 -0.03 -0.06 -0.04 3.22 2.33 1d0gA1 PHE 192 H -0.35 0.54 0.35 -0.55 8.34 8.33 1d0gA1 PHE 192 HA -0.01 0.16 0.71 -0.75 4.62 4.73 1d0gA1 PHE 192 HB2 0.03 -0.00 -0.02 -0.04 3.15 3.12 1d0gA1 PHE 192 HB3 0.00 0.11 -0.18 -0.04 3.06 2.96 1d0gA1 PHE 192 HD2 0.07 -0.10 -0.32 -0.04 7.28 6.90 1d0gA1 PHE 192 HE2 0.00 0.03 -0.21 -0.04 7.38 7.17 1d0gA1 PHE 192 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 1d0gA1 GLN 193 H 0.19 0.22 0.05 -0.55 8.47 8.38 1d0gA1 GLN 193 HA 0.20 0.19 0.97 -0.75 4.36 4.97 1d0gA1 GLN 193 HB2 0.05 -0.06 0.06 -0.04 2.15 2.16 1d0gA1 GLN 193 HB3 0.08 -0.00 0.26 -0.04 2.02 2.32 1d0gA1 GLN 193 HG2 0.09 0.08 0.07 -0.04 2.40 2.60 1d0gA1 GLN 193 HG3 0.08 0.00 0.07 -0.04 2.39 2.50 1d0gA1 GLN 193 HE21 0.00 -0.03 0.00 -0.04 6.97 6.91 1d0gA1 GLN 193 HE22 0.04 0.04 0.01 -0.04 7.69 7.73 1d0gA1 GLU 194 H 0.52 0.07 -0.27 -0.55 8.60 8.38 1d0gA1 GLU 194 HA 0.11 0.03 0.43 -0.75 4.29 4.11 1d0gA1 GLU 194 HB2 0.23 0.02 -0.28 -0.04 2.09 2.02 1d0gA1 GLU 194 HB3 0.03 0.04 -0.26 -0.04 1.99 1.75 1d0gA1 GLU 194 HG2 0.19 -0.10 -0.16 -0.04 2.34 2.23 1d0gA1 GLU 194 HG3 -0.43 0.04 -0.14 -0.04 2.34 1.77 1d0gA1 GLU 195 H 0.03 0.18 0.13 -0.55 8.60 8.39 1d0gA1 GLU 195 HA 0.05 0.19 0.81 -0.75 4.29 4.58 1d0gA1 GLU 195 HB2 0.04 0.02 -0.03 -0.04 2.09 2.07 1d0gA1 GLU 195 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.92 1d0gA1 GLU 195 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 1d0gA1 GLU 195 HG3 0.02 0.03 -0.03 -0.04 2.34 2.33 1d0gA1 ILE 196 H 0.03 0.21 0.10 -0.55 8.25 8.03 1d0gA1 ILE 196 HA 0.00 0.02 0.41 -0.75 4.18 3.87 1d0gA1 ILE 196 HB 0.02 -0.02 0.04 -0.04 1.89 1.89 1d0gA1 ILE 196 HG12 0.02 0.10 0.10 -0.04 1.49 1.67 1d0gA1 ILE 196 HG13 0.03 0.05 0.16 -0.04 1.21 1.41 1d0gA1 ILE 196 HG23 0.02 0.02 0.05 -0.04 0.93 0.99 1d0gA1 ILE 196 HD13 0.02 -0.03 0.08 -0.04 0.88 0.90 1d0gA1 LYS 197 H -0.01 0.15 0.25 -0.55 8.42 8.25 1d0gA1 LYS 197 HA -0.00 0.03 0.60 -0.75 4.32 4.19 1d0gA1 LYS 197 HB2 -0.02 0.03 0.05 -0.04 1.87 1.88 1d0gA1 LYS 197 HB3 -0.01 -0.07 -0.07 -0.04 1.79 1.59 1d0gA1 LYS 197 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1d0gA1 LYS 197 HG3 -0.02 0.18 0.09 -0.04 1.46 1.67 1d0gA1 LYS 197 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1d0gA1 LYS 197 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1d0gA1 LYS 197 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1d0gA1 LYS 197 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1d0gA1 GLU 198 H 0.00 0.08 0.13 -0.55 8.60 8.27 1d0gA1 GLU 198 HA 0.01 0.15 0.23 -0.75 4.29 3.92 1d0gA1 GLU 198 HB2 0.00 -0.10 0.18 -0.04 2.09 2.13 1d0gA1 GLU 198 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 1d0gA1 GLU 198 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 1d0gA1 GLU 198 HG3 0.01 0.08 0.04 -0.04 2.34 2.42 1d0gA1 ASN 199 H -0.00 0.08 0.04 -0.55 8.53 8.10 1d0gA1 ASN 199 HA 0.00 0.16 0.60 -0.75 4.76 4.76 1d0gA1 ASN 199 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 1d0gA1 ASN 199 HB3 -0.00 -0.01 0.16 -0.04 2.79 2.89 1d0gA1 ASN 199 HD21 -0.00 -0.00 0.05 -0.04 7.03 7.04 1d0gA1 ASN 199 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.75 1d0gA1 THR 200 H 0.00 0.60 -0.46 -0.55 8.28 7.87 1d0gA1 THR 200 HA -0.00 0.07 0.66 -0.75 4.39 4.36 1d0gA1 THR 200 HB -0.01 0.01 -0.36 -0.04 4.32 3.93 1d0gA1 THR 200 HG23 -0.02 -0.02 -0.37 -0.04 1.22 0.77 1d0gA1 LYS 201 H -0.01 0.09 0.14 -0.55 8.42 8.10 1d0gA1 LYS 201 HA 0.02 0.11 0.62 -0.75 4.32 4.31 1d0gA1 LYS 201 HB2 -0.01 0.03 0.11 -0.04 1.87 1.95 1d0gA1 LYS 201 HB3 0.01 -0.08 0.11 -0.04 1.79 1.79 1d0gA1 LYS 201 HG2 0.04 0.04 -0.01 -0.04 1.46 1.49 1d0gA1 LYS 201 HG3 0.02 -0.00 0.05 -0.04 1.46 1.49 1d0gA1 LYS 201 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1d0gA1 LYS 201 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1d0gA1 LYS 201 HE2 0.12 -0.05 0.06 -0.04 2.99 3.08 1d0gA1 LYS 201 HE3 0.11 0.02 0.02 -0.04 2.99 3.10 1d0gA1 ASN 202 H -0.04 0.08 0.18 -0.55 8.53 8.19 1d0gA1 ASN 202 HA -0.11 0.24 0.85 -0.75 4.76 4.98 1d0gA1 ASN 202 HB2 -0.06 0.02 0.03 -0.04 2.88 2.83 1d0gA1 ASN 202 HB3 -0.11 -0.01 0.05 -0.04 2.79 2.68 1d0gA1 ASN 202 HD21 -0.02 0.28 -0.06 -0.04 7.03 7.20 1d0gA1 ASN 202 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 1d0gA1 ASP 203 H -0.22 -0.04 0.04 -0.55 8.40 7.63 1d0gA1 ASP 203 HA -0.72 0.09 0.40 -0.75 4.63 3.64 1d0gA1 ASP 203 HB2 -0.98 0.04 0.01 -0.04 2.71 1.75 1d0gA1 ASP 203 HB3 -1.40 0.02 0.10 -0.04 2.70 1.37 1d0gA1 LYS 204 H -0.45 0.12 0.23 -0.55 8.42 7.76 1d0gA1 LYS 204 HA -0.22 0.18 0.85 -0.75 4.32 4.38 1d0gA1 LYS 204 HB2 -0.32 -0.09 0.11 -0.04 1.87 1.52 1d0gA1 LYS 204 HB3 -0.27 -0.01 -0.09 -0.04 1.79 1.39 1d0gA1 LYS 204 HG2 -0.26 0.01 -0.09 -0.04 1.46 1.08 1d0gA1 LYS 204 HG3 -0.33 0.30 -0.14 -0.04 1.46 1.24 1d0gA1 LYS 204 HD2 -0.73 -0.04 -0.06 -0.04 1.69 0.82 1d0gA1 LYS 204 HD3 -0.49 -0.04 -0.09 -0.04 1.68 1.02 1d0gA1 LYS 204 HE2 -1.38 -0.06 -0.10 -0.04 2.99 1.42 1d0gA1 LYS 204 HE3 -0.42 -0.02 -0.08 -0.04 2.99 2.43 1d0gA1 GLN 205 H -0.16 0.21 0.05 -0.55 8.47 8.02 1d0gA1 GLN 205 HA -0.20 0.26 0.97 -0.75 4.36 4.64 1d0gA1 GLN 205 HB2 -0.08 -0.03 0.15 -0.04 2.15 2.15 1d0gA1 GLN 205 HB3 -0.08 0.02 -0.02 -0.04 2.02 1.90 1d0gA1 GLN 205 HG2 -0.08 0.06 -0.10 -0.04 2.40 2.24 1d0gA1 GLN 205 HG3 -0.11 -0.05 -0.29 -0.04 2.39 1.90 1d0gA1 GLN 205 HE21 0.02 0.01 -0.06 -0.04 6.97 6.91 1d0gA1 GLN 205 HE22 0.01 -0.01 -0.11 -0.04 7.69 7.54 1d0gA1 MET 206 H -0.36 0.68 0.14 -0.55 8.47 8.38 1d0gA1 MET 206 HA -0.61 0.05 0.73 -0.75 4.52 3.94 1d0gA1 MET 206 HB2 -0.68 0.02 0.10 -0.04 2.15 1.55 1d0gA1 MET 206 HB3 -2.20 0.06 -0.03 -0.04 2.03 -0.18 1d0gA1 MET 206 HG2 -0.64 0.03 -0.16 -0.04 2.63 1.82 1d0gA1 MET 206 HG3 -0.46 -0.12 -0.33 -0.04 2.56 1.61 1d0gA1 MET 206 HE3 -0.99 -0.01 -0.32 -0.04 2.10 0.75 1d0gA1 VAL 207 H -0.16 0.12 0.17 -0.55 8.24 7.82 1d0gA1 VAL 207 HA -0.23 0.37 1.16 -0.75 4.13 4.68 1d0gA1 VAL 207 HB -0.19 -0.08 -0.03 -0.04 2.12 1.77 1d0gA1 VAL 207 HG13 -0.70 0.01 -0.26 -0.04 0.97 -0.02 1d0gA1 VAL 207 HG23 -0.11 0.02 -0.32 -0.04 0.95 0.50 1d0gA1 GLN 208 H -0.21 0.70 0.34 -0.55 8.47 8.76 1d0gA1 GLN 208 HA -0.00 0.26 1.09 -0.75 4.36 4.96 1d0gA1 GLN 208 HB2 0.10 -0.01 -0.01 -0.04 2.15 2.18 1d0gA1 GLN 208 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.99 1d0gA1 GLN 208 HG2 -0.06 0.05 -0.31 -0.04 2.40 2.04 1d0gA1 GLN 208 HG3 0.01 -0.00 -0.06 -0.04 2.39 2.30 1d0gA1 GLN 208 HE21 -0.05 0.28 -0.32 -0.04 6.97 6.84 1d0gA1 GLN 208 HE22 0.03 -0.06 -0.14 -0.04 7.69 7.48 1d0gA1 TYR 209 H 0.10 0.90 0.36 -0.55 8.29 9.10 1d0gA1 TYR 209 HA -0.17 0.27 1.11 -0.75 4.56 5.01 1d0gA1 TYR 209 HB2 0.10 -0.03 0.02 -0.04 3.06 3.11 1d0gA1 TYR 209 HB3 -0.36 -0.01 -0.07 -0.04 2.98 2.51 1d0gA1 TYR 209 HD2 -0.04 0.06 -0.29 -0.04 7.15 6.84 1d0gA1 TYR 209 HE2 0.01 -0.03 -0.24 -0.04 6.85 6.55 1d0gA1 ILE 210 H -0.24 0.72 0.34 -0.55 8.25 8.53 1d0gA1 ILE 210 HA -0.23 0.31 1.11 -0.75 4.18 4.62 1d0gA1 ILE 210 HB -0.23 -0.11 0.16 -0.04 1.89 1.66 1d0gA1 ILE 210 HG12 -0.21 0.05 -0.11 -0.04 1.49 1.19 1d0gA1 ILE 210 HG13 -0.15 -0.05 -0.42 -0.04 1.21 0.55 1d0gA1 ILE 210 HG23 -0.17 0.01 -0.13 -0.04 0.93 0.59 1d0gA1 ILE 210 HD13 -0.10 -0.01 -0.23 -0.04 0.88 0.50 1d0gA1 TYR 211 H -0.44 0.73 0.30 -0.55 8.29 8.33 1d0gA1 TYR 211 HA -0.38 0.13 1.06 -0.75 4.56 4.62 1d0gA1 TYR 211 HB2 -1.97 0.02 -0.09 -0.04 3.06 0.98 1d0gA1 TYR 211 HB3 -0.75 0.05 -0.14 -0.04 2.98 2.10 1d0gA1 TYR 211 HD2 -0.32 0.03 -0.50 -0.04 7.15 6.32 1d0gA1 TYR 211 HE2 -0.18 0.07 -0.16 -0.04 6.85 6.54 1d0gA1 LYS 212 H -0.12 0.59 0.33 -0.55 8.42 8.66 1d0gA1 LYS 212 HA -0.03 0.38 1.20 -0.75 4.32 5.12 1d0gA1 LYS 212 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 1d0gA1 LYS 212 HB3 -0.13 -0.06 -0.10 -0.04 1.79 1.46 1d0gA1 LYS 212 HG2 -0.06 0.06 0.06 -0.04 1.46 1.48 1d0gA1 LYS 212 HG3 0.02 -0.06 -0.39 -0.04 1.46 0.99 1d0gA1 LYS 212 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1d0gA1 LYS 212 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.55 1d0gA1 LYS 212 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1d0gA1 LYS 212 HE3 0.03 -0.07 -0.07 -0.04 2.99 2.84 1d0gA1 TYR 213 H 0.21 0.74 0.39 -0.55 8.29 9.09 1d0gA1 TYR 213 HA 0.12 0.14 0.85 -0.75 4.56 4.91 1d0gA1 TYR 213 HB2 0.14 -0.05 0.15 -0.04 3.06 3.26 1d0gA1 TYR 213 HB3 0.08 0.11 0.04 -0.04 2.98 3.17 1d0gA1 TYR 213 HD2 0.17 0.06 -0.11 -0.04 7.15 7.23 1d0gA1 TYR 213 HE2 -0.09 0.12 -0.05 -0.04 6.85 6.79 1d0gA1 THR 214 H 0.24 0.23 0.10 -0.55 8.28 8.30 1d0gA1 THR 214 HA 0.12 0.17 0.72 -0.75 4.39 4.64 1d0gA1 THR 214 HB 0.10 0.03 -0.09 -0.04 4.32 4.32 1d0gA1 THR 214 HG23 0.14 -0.01 -0.08 -0.04 1.22 1.23 1d0gA1 SER 215 H 0.10 0.12 0.02 -0.55 8.46 8.16 1d0gA1 SER 215 HA 0.08 0.18 0.59 -0.75 4.49 4.59 1d0gA1 SER 215 HB2 0.07 0.01 0.19 -0.04 3.95 4.17 1d0gA1 SER 215 HB3 0.06 0.03 0.08 -0.04 3.93 4.06 1d0gA1 TYR 216 H 0.21 0.45 -0.90 -0.55 8.29 7.50 1d0gA1 TYR 216 HA 0.05 0.14 0.62 -0.75 4.56 4.61 1d0gA1 TYR 216 HB2 0.05 -0.02 -0.10 -0.04 3.06 2.94 1d0gA1 TYR 216 HB3 0.07 0.04 -0.02 -0.04 2.98 3.03 1d0gA1 TYR 216 HD2 0.04 0.20 0.01 -0.04 7.15 7.36 1d0gA1 TYR 216 HE2 0.02 0.01 0.00 -0.04 6.85 6.85 1d0gA1 PRO 217 HA -0.05 0.09 0.45 -0.51 4.44 4.42 1d0gA1 PRO 217 HB2 -0.33 -0.01 0.04 -0.04 2.28 1.94 1d0gA1 PRO 217 HB3 -0.14 0.02 0.06 -0.04 2.02 1.93 1d0gA1 PRO 217 HG2 -0.23 0.02 0.06 -0.04 2.03 1.84 1d0gA1 PRO 217 HG3 -0.14 0.05 0.02 -0.04 2.03 1.92 1d0gA1 PRO 217 HD2 -1.18 0.07 0.17 -0.04 3.68 2.70 1d0gA1 PRO 217 HD3 -0.22 0.16 0.14 -0.04 3.65 3.68 1d0gA1 ASP 218 H -0.46 0.02 -0.18 -0.55 8.40 7.22 1d0gA1 ASP 218 HA 0.11 0.20 0.87 -0.75 4.63 5.05 1d0gA1 ASP 218 HB2 0.33 -0.07 0.03 -0.04 2.71 2.97 1d0gA1 ASP 218 HB3 0.11 0.15 0.04 -0.04 2.70 2.95 1d0gA1 PRO 219 HA -0.36 0.18 0.58 -0.51 4.44 4.33 1d0gA1 PRO 219 HB2 -0.48 -0.04 -0.10 -0.04 2.28 1.61 1d0gA1 PRO 219 HB3 -1.01 0.04 -0.02 -0.04 2.02 0.99 1d0gA1 PRO 219 HG2 -0.23 0.07 -0.11 -0.04 2.03 1.71 1d0gA1 PRO 219 HG3 -0.27 -0.02 -0.15 -0.04 2.03 1.55 1d0gA1 PRO 219 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 1d0gA1 PRO 219 HD3 0.03 0.20 0.17 -0.04 3.65 4.01 1d0gA1 ILE 220 H -0.04 0.70 0.36 -0.55 8.25 8.72 1d0gA1 ILE 220 HA 0.05 0.12 0.89 -0.75 4.18 4.48 1d0gA1 ILE 220 HB -0.02 -0.02 0.15 -0.04 1.89 1.96 1d0gA1 ILE 220 HG12 -0.02 -0.00 -0.06 -0.04 1.49 1.36 1d0gA1 ILE 220 HG13 0.08 0.14 -0.38 -0.04 1.21 1.01 1d0gA1 ILE 220 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.76 1d0gA1 ILE 220 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.74 1d0gA1 LEU 221 H -0.01 0.14 0.08 -0.55 8.37 8.03 1d0gA1 LEU 221 HA -0.73 0.03 0.54 -0.75 4.35 3.44 1d0gA1 LEU 221 HB2 -0.34 -0.02 0.02 -0.04 1.64 1.26 1d0gA1 LEU 221 HB3 -0.16 0.01 0.05 -0.04 1.64 1.49 1d0gA1 LEU 221 HG -0.25 0.04 -0.47 -0.04 1.64 0.92 1d0gA1 LEU 221 HD13 -0.67 0.04 -0.10 -0.04 0.93 0.16 1d0gA1 LEU 221 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.63 1d0gA1 LEU 222 H -0.46 0.60 0.44 -0.55 8.37 8.40 1d0gA1 LEU 222 HA -0.37 0.14 0.86 -0.75 4.35 4.23 1d0gA1 LEU 222 HB2 -0.61 0.03 0.13 -0.04 1.64 1.15 1d0gA1 LEU 222 HB3 -1.66 -0.03 -0.02 -0.04 1.64 -0.12 1d0gA1 LEU 222 HG -0.38 0.01 -0.11 -0.04 1.64 1.11 1d0gA1 LEU 222 HD13 -0.59 -0.01 -0.14 -0.04 0.93 0.14 1d0gA1 LEU 222 HD23 -0.33 0.01 -0.14 -0.04 0.89 0.39 1d0gA1 MET 223 H -0.34 0.38 0.34 -0.55 8.47 8.31 1d0gA1 MET 223 HA -0.08 0.21 0.97 -0.75 4.52 4.87 1d0gA1 MET 223 HB2 -0.15 -0.05 -0.04 -0.04 2.15 1.86 1d0gA1 MET 223 HB3 -0.06 0.04 -0.06 -0.04 2.03 1.90 1d0gA1 MET 223 HG2 0.15 0.10 -0.17 -0.04 2.63 2.66 1d0gA1 MET 223 HG3 -0.22 -0.10 -0.49 -0.04 2.56 1.71 1d0gA1 MET 223 HE3 -0.10 0.02 -0.16 -0.04 2.10 1.82 1d0gA1 LYS 224 H -0.07 0.30 0.21 -0.55 8.42 8.31 1d0gA1 LYS 224 HA -0.19 0.39 0.95 -0.75 4.32 4.72 1d0gA1 LYS 224 HB2 -0.25 0.01 0.04 -0.04 1.87 1.62 1d0gA1 LYS 224 HB3 0.01 -0.04 -0.19 -0.04 1.79 1.53 1d0gA1 LYS 224 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1d0gA1 LYS 224 HG3 -0.08 -0.01 -0.27 -0.04 1.46 1.05 1d0gA1 LYS 224 HD2 0.13 -0.02 -0.12 -0.04 1.69 1.65 1d0gA1 LYS 224 HD3 0.09 0.00 -0.10 -0.04 1.68 1.64 1d0gA1 LYS 224 HE2 0.01 0.01 -0.06 -0.04 2.99 2.92 1d0gA1 LYS 224 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 1d0gA1 SER 225 H -0.23 0.54 0.28 -0.55 8.46 8.50 1d0gA1 SER 225 HA -0.06 0.11 0.74 -0.75 4.49 4.52 1d0gA1 SER 225 HB2 -0.05 0.03 -0.12 -0.04 3.95 3.77 1d0gA1 SER 225 HB3 -0.06 -0.04 0.02 -0.04 3.93 3.81 1d0gA1 ALA 226 H -0.06 0.21 0.17 -0.55 8.40 8.17 1d0gA1 ALA 226 HA -0.14 0.37 1.21 -0.75 4.34 5.02 1d0gA1 ALA 226 HB3 -0.10 -0.02 -0.09 -0.04 1.41 1.16 1d0gA1 ARG 227 H -0.18 0.61 0.30 -0.55 8.46 8.64 1d0gA1 ARG 227 HA -0.04 0.10 0.71 -0.75 4.34 4.35 1d0gA1 ARG 227 HB2 -0.15 0.00 0.03 -0.04 1.90 1.73 1d0gA1 ARG 227 HB3 -0.09 0.00 -0.03 -0.04 1.80 1.64 1d0gA1 ARG 227 HG2 0.02 0.00 -0.27 -0.04 1.67 1.38 1d0gA1 ARG 227 HG3 0.12 -0.01 -0.05 -0.04 1.67 1.69 1d0gA1 ARG 227 HD2 0.03 0.17 0.20 -0.04 3.22 3.58 1d0gA1 ARG 227 HD3 0.08 -0.02 0.06 -0.04 3.22 3.30 1d0gA1 ASN 228 H -0.04 0.17 0.17 -0.55 8.53 8.28 1d0gA1 ASN 228 HA -0.22 0.28 1.07 -0.75 4.76 5.14 1d0gA1 ASN 228 HB2 -0.11 0.04 0.12 -0.04 2.88 2.88 1d0gA1 ASN 228 HB3 0.02 -0.05 0.05 -0.04 2.79 2.77 1d0gA1 ASN 228 HD21 0.14 -0.00 0.03 -0.04 7.03 7.15 1d0gA1 ASN 228 HD22 0.08 -0.03 0.04 -0.04 7.74 7.79 1d0gA1 SER 229 H -0.39 0.33 0.27 -0.55 8.46 8.12 1d0gA1 SER 229 HA -0.53 0.06 0.51 -0.75 4.49 3.78 1d0gA1 SER 229 HB2 0.05 0.02 0.09 -0.04 3.95 4.07 1d0gA1 SER 229 HB3 -0.27 -0.03 0.08 -0.04 3.93 3.67 1d0gA1 CYS 230 H 0.24 0.08 0.14 -0.55 8.50 8.41 1d0gA1 CYS 230 HA 0.16 0.04 0.51 -0.75 4.58 4.53 1d0gA1 CYS 230 HB2 0.15 0.05 0.17 -0.04 2.97 3.30 1d0gA1 CYS 230 HB3 0.12 0.04 0.14 -0.04 2.97 3.22 1d0gA1 TRP 231 H 0.39 0.08 0.18 -0.55 7.97 8.07 1d0gA1 TRP 231 HA 0.02 0.24 0.72 -0.75 4.62 4.84 1d0gA1 TRP 231 HB2 0.01 -0.04 0.10 -0.04 3.23 3.26 1d0gA1 TRP 231 HB3 0.00 -0.01 0.08 -0.04 3.23 3.27 1d0gA1 TRP 231 HD1 0.01 -0.03 0.05 -0.04 7.22 7.20 1d0gA1 TRP 231 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 1d0gA1 TRP 231 HE3 -0.01 0.00 0.04 -0.04 7.59 7.58 1d0gA1 TRP 231 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 1d0gA1 TRP 231 HZ3 -0.01 -0.02 0.03 -0.04 7.13 7.08 1d0gA1 TRP 231 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 1d0gA1 SER 232 H 0.17 -0.01 -0.10 -0.55 8.46 7.96 1d0gA1 SER 232 HA 0.11 0.05 0.38 -0.75 4.49 4.27 1d0gA1 SER 232 HB2 0.08 0.05 0.10 -0.04 3.95 4.13 1d0gA1 SER 232 HB3 0.06 0.02 0.02 -0.04 3.93 3.98 1d0gA1 LYS 233 H 0.06 0.14 0.20 -0.55 8.42 8.26 1d0gA1 LYS 233 HA 0.05 0.18 0.50 -0.75 4.32 4.30 1d0gA1 LYS 233 HB2 0.03 0.04 0.10 -0.04 1.87 2.01 1d0gA1 LYS 233 HB3 0.05 0.06 0.13 -0.04 1.79 1.98 1d0gA1 LYS 233 HG2 0.05 -0.01 0.13 -0.04 1.46 1.59 1d0gA1 LYS 233 HG3 0.04 -0.07 0.07 -0.04 1.46 1.46 1d0gA1 LYS 233 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1d0gA1 LYS 233 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 1d0gA1 LYS 233 HE2 0.03 -0.04 0.03 -0.04 2.99 2.97 1d0gA1 LYS 233 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1d0gA1 ASP 234 H 0.04 -0.07 -0.30 -0.55 8.40 7.52 1d0gA1 ASP 234 HA 0.02 0.18 0.47 -0.75 4.63 4.55 1d0gA1 ASP 234 HB2 0.01 -0.07 0.02 -0.04 2.71 2.63 1d0gA1 ASP 234 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 1d0gA1 ALA 235 H 0.03 0.28 -0.55 -0.55 8.40 7.61 1d0gA1 ALA 235 HA -0.05 -0.06 0.34 -0.75 4.34 3.81 1d0gA1 ALA 235 HB3 0.05 0.00 -0.04 -0.04 1.41 1.38 1d0gA1 GLU 236 H -0.16 -0.00 0.26 -0.55 8.60 8.15 1d0gA1 GLU 236 HA 0.07 0.31 0.92 -0.75 4.29 4.83 1d0gA1 GLU 236 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 1d0gA1 GLU 236 HB3 0.11 0.00 0.09 -0.04 1.99 2.15 1d0gA1 GLU 236 HG2 0.03 0.07 -0.18 -0.04 2.34 2.22 1d0gA1 GLU 236 HG3 -0.02 0.13 0.00 -0.04 2.34 2.41 1d0gA1 TYR 237 H -0.27 0.06 0.22 -0.55 8.29 7.75 1d0gA1 TYR 237 HA 0.04 0.08 0.63 -0.75 4.56 4.56 1d0gA1 TYR 237 HB2 -0.11 0.09 0.20 -0.04 3.06 3.19 1d0gA1 TYR 237 HB3 -0.01 0.10 0.02 -0.04 2.98 3.06 1d0gA1 TYR 237 HD2 -0.07 0.02 -0.29 -0.04 7.15 6.77 1d0gA1 TYR 237 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.73 1d0gA1 GLY 238 H -0.57 0.71 0.38 -0.55 8.43 8.40 1d0gA1 GLY 238 HA2 -0.25 0.12 0.90 -0.51 4.01 4.28 1d0gA1 GLY 238 HA3 -0.93 0.00 0.28 -0.51 4.01 2.86 1d0gA1 LEU 239 H -0.58 0.23 0.09 -0.55 8.37 7.57 1d0gA1 LEU 239 HA 0.00 0.21 0.90 -0.75 4.35 4.70 1d0gA1 LEU 239 HB2 -0.11 -0.01 0.22 -0.04 1.64 1.70 1d0gA1 LEU 239 HB3 0.11 0.02 0.07 -0.04 1.64 1.80 1d0gA1 LEU 239 HG 0.11 -0.07 -0.22 -0.04 1.64 1.43 1d0gA1 LEU 239 HD13 0.04 0.01 -0.02 -0.04 0.93 0.91 1d0gA1 LEU 239 HD23 -0.05 0.06 -0.11 -0.04 0.89 0.75 1d0gA1 TYR 240 H 0.30 0.89 0.14 -0.55 8.29 9.06 1d0gA1 TYR 240 HA 0.11 0.18 0.96 -0.75 4.56 5.05 1d0gA1 TYR 240 HB2 0.15 -0.03 0.12 -0.04 3.06 3.25 1d0gA1 TYR 240 HB3 0.06 0.04 0.01 -0.04 2.98 3.04 1d0gA1 TYR 240 HD2 -0.01 0.07 -0.20 -0.04 7.15 6.97 1d0gA1 TYR 240 HE2 -0.09 0.01 0.01 -0.04 6.85 6.75 1d0gA1 SER 241 H 0.14 0.17 0.03 -0.55 8.46 8.26 1d0gA1 SER 241 HA 0.27 0.11 0.83 -0.75 4.49 4.95 1d0gA1 SER 241 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 1d0gA1 SER 241 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 1d0gA1 ILE 242 H 0.21 0.59 0.27 -0.55 8.25 8.77 1d0gA1 ILE 242 HA 0.14 0.15 0.94 -0.75 4.18 4.65 1d0gA1 ILE 242 HB 0.23 0.04 0.15 -0.04 1.89 2.27 1d0gA1 ILE 242 HG12 0.09 0.03 -0.17 -0.04 1.49 1.40 1d0gA1 ILE 242 HG13 0.22 -0.00 -0.39 -0.04 1.21 0.99 1d0gA1 ILE 242 HG23 0.05 0.00 -0.24 -0.04 0.93 0.70 1d0gA1 ILE 242 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1d0gA1 TYR 243 H 0.20 0.23 0.17 -0.55 8.29 8.33 1d0gA1 TYR 243 HA 0.05 0.42 1.17 -0.75 4.56 5.45 1d0gA1 TYR 243 HB2 0.06 -0.02 -0.06 -0.04 3.06 3.00 1d0gA1 TYR 243 HB3 0.07 -0.03 0.06 -0.04 2.98 3.04 1d0gA1 TYR 243 HD2 0.14 -0.02 -0.28 -0.04 7.15 6.95 1d0gA1 TYR 243 HE2 0.24 -0.03 -0.21 -0.04 6.85 6.81 1d0gA1 GLN 244 H -0.62 0.53 0.36 -0.55 8.47 8.19 1d0gA1 GLN 244 HA 0.02 0.10 0.54 -0.75 4.36 4.27 1d0gA1 GLN 244 HB2 -0.03 0.01 0.11 -0.04 2.15 2.20 1d0gA1 GLN 244 HB3 -0.04 0.04 -0.14 -0.04 2.02 1.84 1d0gA1 GLN 244 HG2 -0.14 -0.00 -0.12 -0.04 2.40 2.09 1d0gA1 GLN 244 HG3 -0.12 0.01 -0.36 -0.04 2.39 1.89 1d0gA1 GLN 244 HE21 -0.14 0.20 -0.37 -0.04 6.97 6.63 1d0gA1 GLN 244 HE22 -0.11 -0.04 -0.34 -0.04 7.69 7.16 1d0gA1 GLY 245 H 0.02 0.34 0.26 -0.55 8.43 8.50 1d0gA1 GLY 245 HA2 -0.19 0.27 0.71 -0.51 4.01 4.29 1d0gA1 GLY 245 HA3 -0.11 -0.02 0.39 -0.51 4.01 3.76 1d0gA1 GLY 246 H -0.56 0.56 0.36 -0.55 8.43 8.25 1d0gA1 GLY 246 HA2 0.00 0.00 0.39 -0.51 4.01 3.90 1d0gA1 GLY 246 HA3 0.02 0.11 0.48 -0.51 4.01 4.11 1d0gA1 ILE 247 H -0.22 0.15 0.19 -0.55 8.25 7.82 1d0gA1 ILE 247 HA -0.03 0.32 0.77 -0.75 4.18 4.48 1d0gA1 ILE 247 HB -0.26 -0.00 0.03 -0.04 1.89 1.62 1d0gA1 ILE 247 HG12 0.11 0.00 -0.10 -0.04 1.49 1.47 1d0gA1 ILE 247 HG13 0.01 -0.07 0.07 -0.04 1.21 1.18 1d0gA1 ILE 247 HG23 -0.07 -0.01 -0.27 -0.04 0.93 0.54 1d0gA1 ILE 247 HD13 -0.07 0.01 -0.04 -0.04 0.88 0.74 1d0gA1 PHE 248 H 0.16 0.59 0.37 -0.55 8.34 8.91 1d0gA1 PHE 248 HA 0.03 0.09 0.77 -0.75 4.62 4.77 1d0gA1 PHE 248 HB2 0.02 0.02 0.02 -0.04 3.15 3.16 1d0gA1 PHE 248 HB3 0.03 0.06 -0.02 -0.04 3.06 3.09 1d0gA1 PHE 248 HD2 -0.04 0.04 -0.14 -0.04 7.28 7.10 1d0gA1 PHE 248 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.13 1d0gA1 PHE 248 HZ -0.06 0.05 -0.11 -0.04 7.32 7.15 1d0gA1 GLU 249 H 0.24 0.15 0.15 -0.55 8.60 8.60 1d0gA1 GLU 249 HA 0.35 0.22 0.73 -0.75 4.29 4.84 1d0gA1 GLU 249 HB2 0.48 -0.03 0.05 -0.04 2.09 2.54 1d0gA1 GLU 249 HB3 0.21 -0.00 0.12 -0.04 1.99 2.28 1d0gA1 GLU 249 HG2 0.10 -0.01 -0.28 -0.04 2.34 2.12 1d0gA1 GLU 249 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.22 1d0gA1 LEU 250 H 0.26 0.67 0.40 -0.55 8.37 9.16 1d0gA1 LEU 250 HA 0.10 0.12 0.89 -0.75 4.35 4.71 1d0gA1 LEU 250 HB2 0.14 0.03 0.07 -0.04 1.64 1.84 1d0gA1 LEU 250 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.62 1d0gA1 LEU 250 HG 0.18 0.04 -0.38 -0.04 1.64 1.44 1d0gA1 LEU 250 HD13 -0.25 -0.00 -0.14 -0.04 0.93 0.50 1d0gA1 LEU 250 HD23 0.03 0.04 -0.11 -0.04 0.89 0.81 1d0gA1 LYS 251 H 0.07 0.14 0.11 -0.55 8.42 8.19 1d0gA1 LYS 251 HA 0.06 0.05 0.70 -0.75 4.32 4.38 1d0gA1 LYS 251 HB2 0.06 0.02 0.03 -0.04 1.87 1.93 1d0gA1 LYS 251 HB3 0.05 0.05 0.09 -0.04 1.79 1.93 1d0gA1 LYS 251 HG2 0.04 0.00 -0.01 -0.04 1.46 1.46 1d0gA1 LYS 251 HG3 0.06 -0.04 -0.07 -0.04 1.46 1.38 1d0gA1 LYS 251 HD2 0.06 -0.03 0.01 -0.04 1.69 1.69 1d0gA1 LYS 251 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 1d0gA1 LYS 251 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 1d0gA1 LYS 251 HE3 0.05 0.00 -0.01 -0.04 2.99 2.98 1d0gA1 GLU 252 H 0.06 0.07 0.09 -0.55 8.60 8.27 1d0gA1 GLU 252 HA 0.08 0.05 0.03 -0.75 4.29 3.69 1d0gA1 GLU 252 HB2 0.06 -0.04 0.06 -0.04 2.09 2.14 1d0gA1 GLU 252 HB3 0.05 -0.06 0.10 -0.04 1.99 2.04 1d0gA1 GLU 252 HG2 0.05 -0.01 -0.17 -0.04 2.34 2.17 1d0gA1 GLU 252 HG3 0.08 0.09 0.10 -0.04 2.34 2.58 1d0gA1 ASN 253 H 0.08 0.67 0.19 -0.55 8.53 8.93 1d0gA1 ASN 253 HA 0.07 0.06 0.35 -0.75 4.76 4.48 1d0gA1 ASN 253 HB2 0.05 0.17 0.04 -0.04 2.88 3.10 1d0gA1 ASN 253 HB3 0.05 -0.04 0.11 -0.04 2.79 2.87 1d0gA1 ASN 253 HD21 0.03 -0.03 -0.10 -0.04 7.03 6.89 1d0gA1 ASN 253 HD22 0.04 0.04 -0.18 -0.04 7.74 7.60 1d0gA1 ASP 254 H 0.04 0.33 -0.37 -0.55 8.40 7.85 1d0gA1 ASP 254 HA 0.07 0.17 0.62 -0.75 4.63 4.74 1d0gA1 ASP 254 HB2 0.01 0.11 0.10 -0.04 2.71 2.89 1d0gA1 ASP 254 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 1d0gA1 ARG 255 H 0.12 0.60 0.42 -0.55 8.46 9.05 1d0gA1 ARG 255 HA 0.03 0.33 0.97 -0.75 4.34 4.91 1d0gA1 ARG 255 HB2 0.25 -0.09 0.11 -0.04 1.90 2.13 1d0gA1 ARG 255 HB3 0.17 -0.01 -0.06 -0.04 1.80 1.86 1d0gA1 ARG 255 HG2 0.04 -0.05 -0.15 -0.04 1.67 1.46 1d0gA1 ARG 255 HG3 0.04 0.13 -0.57 -0.04 1.67 1.23 1d0gA1 ARG 255 HD2 0.02 -0.00 -0.09 -0.04 3.22 3.11 1d0gA1 ARG 255 HD3 0.08 0.04 -0.06 -0.04 3.22 3.23 1d0gA1 ILE 256 H 0.08 0.60 0.32 -0.55 8.25 8.70 1d0gA1 ILE 256 HA 0.05 0.35 1.21 -0.75 4.18 5.03 1d0gA1 ILE 256 HB 0.12 0.02 0.06 -0.04 1.89 2.05 1d0gA1 ILE 256 HG12 -0.09 0.11 0.04 -0.04 1.49 1.51 1d0gA1 ILE 256 HG13 0.05 -0.11 0.05 -0.04 1.21 1.16 1d0gA1 ILE 256 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.63 1d0gA1 ILE 256 HD13 -0.22 -0.01 -0.11 -0.04 0.88 0.50 1d0gA1 PHE 257 H -0.20 0.61 0.34 -0.55 8.34 8.54 1d0gA1 PHE 257 HA 0.05 0.14 0.76 -0.75 4.62 4.82 1d0gA1 PHE 257 HB2 0.10 0.10 0.12 -0.04 3.15 3.43 1d0gA1 PHE 257 HB3 0.15 0.02 -0.19 -0.04 3.06 3.00 1d0gA1 PHE 257 HD2 0.10 0.04 -0.42 -0.04 7.28 6.97 1d0gA1 PHE 257 HE2 -0.32 0.00 -0.26 -0.04 7.38 6.77 1d0gA1 PHE 257 HZ -0.58 -0.01 -0.17 -0.04 7.32 6.52 1d0gA1 VAL 258 H 0.04 0.26 0.25 -0.55 8.24 8.23 1d0gA1 VAL 258 HA -0.12 0.33 1.14 -0.75 4.13 4.72 1d0gA1 VAL 258 HB 0.12 -0.05 0.12 -0.04 2.12 2.26 1d0gA1 VAL 258 HG13 0.00 0.02 -0.07 -0.04 0.97 0.87 1d0gA1 VAL 258 HG23 -1.02 0.00 -0.05 -0.04 0.95 -0.16 1d0gA1 SER 259 H 0.15 0.75 0.39 -0.55 8.46 9.21 1d0gA1 SER 259 HA 0.18 0.25 0.80 -0.75 4.49 4.96 1d0gA1 SER 259 HB2 0.41 -0.03 -0.34 -0.04 3.95 3.96 1d0gA1 SER 259 HB3 0.42 -0.07 -0.07 -0.04 3.93 4.17 1d0gA1 VAL 260 H 0.13 0.55 0.32 -0.55 8.24 8.68 1d0gA1 VAL 260 HA 0.22 0.32 0.98 -0.75 4.13 4.89 1d0gA1 VAL 260 HB 0.24 0.13 0.13 -0.04 2.12 2.58 1d0gA1 VAL 260 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.77 1d0gA1 VAL 260 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.78 1d0gA1 THR 261 H 0.21 0.32 0.29 -0.55 8.28 8.55 1d0gA1 THR 261 HA 0.14 0.08 0.89 -0.75 4.39 4.74 1d0gA1 THR 261 HB 0.07 -0.04 0.25 -0.04 4.32 4.55 1d0gA1 THR 261 HG23 0.17 0.01 0.05 -0.04 1.22 1.41 1d0gA1 ASN 262 H 0.11 0.14 0.14 -0.55 8.53 8.37 1d0gA1 ASN 262 HA 0.16 0.01 0.36 -0.75 4.76 4.54 1d0gA1 ASN 262 HB2 0.20 0.10 -0.33 -0.04 2.88 2.81 1d0gA1 ASN 262 HB3 -0.09 -0.03 0.10 -0.04 2.79 2.73 1d0gA1 ASN 262 HD21 -0.08 -0.06 -0.02 -0.04 7.03 6.83 1d0gA1 ASN 262 HD22 -0.10 0.06 -0.23 -0.04 7.74 7.42 1d0gA1 GLU 263 H 0.09 0.11 -0.19 -0.55 8.60 8.07 1d0gA1 GLU 263 HA -0.08 0.14 0.30 -0.75 4.29 3.90 1d0gA1 GLU 263 HB2 -0.06 0.03 0.03 -0.04 2.09 2.06 1d0gA1 GLU 263 HB3 0.01 0.07 0.02 -0.04 1.99 2.04 1d0gA1 GLU 263 HG2 0.08 -0.12 0.02 -0.04 2.34 2.28 1d0gA1 GLU 263 HG3 0.03 0.04 -0.24 -0.04 2.34 2.12 1d0gA1 HIS 264 H 0.21 0.00 -0.34 -0.55 8.41 7.73 1d0gA1 HIS 264 HA -0.04 0.13 0.43 -0.75 4.63 4.39 1d0gA1 HIS 264 HB2 -0.02 0.05 0.10 -0.04 3.26 3.35 1d0gA1 HIS 264 HB3 -0.02 -0.02 0.07 -0.04 3.20 3.18 1d0gA1 HIS 264 HD2 -0.02 0.03 -0.13 -0.04 6.97 6.80 1d0gA1 HIS 264 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.65 1d0gA1 LEU 265 H -0.37 0.48 -0.37 -0.55 8.37 7.57 1d0gA1 LEU 265 HA -0.10 0.20 0.76 -0.75 4.35 4.46 1d0gA1 LEU 265 HB2 0.06 0.10 0.01 -0.04 1.64 1.77 1d0gA1 LEU 265 HB3 0.14 -0.06 0.02 -0.04 1.64 1.69 1d0gA1 LEU 265 HG -0.95 -0.11 -0.11 -0.04 1.64 0.44 1d0gA1 LEU 265 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.67 1d0gA1 LEU 265 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 1d0gA1 ILE 266 H -0.21 0.34 -0.22 -0.55 8.25 7.62 1d0gA1 ILE 266 HA -0.38 0.19 0.53 -0.75 4.18 3.76 1d0gA1 ILE 266 HB -0.22 0.05 0.09 -0.04 1.89 1.77 1d0gA1 ILE 266 HG12 -0.34 0.02 0.06 -0.04 1.49 1.18 1d0gA1 ILE 266 HG13 -0.29 -0.05 -0.01 -0.04 1.21 0.81 1d0gA1 ILE 266 HG23 -0.23 -0.04 -0.26 -0.04 0.93 0.36 1d0gA1 ILE 266 HD13 -1.03 -0.01 -0.20 -0.04 0.88 -0.40 1d0gA1 ASP 267 H -0.18 0.67 0.33 -0.55 8.40 8.67 1d0gA1 ASP 267 HA -0.08 0.08 0.78 -0.75 4.63 4.66 1d0gA1 ASP 267 HB2 -0.28 0.09 0.05 -0.04 2.71 2.54 1d0gA1 ASP 267 HB3 -0.13 0.01 0.18 -0.04 2.70 2.72 1d0gA1 MET 268 H -0.03 0.19 0.04 -0.55 8.47 8.12 1d0gA1 MET 268 HA 0.02 0.25 0.58 -0.75 4.52 4.61 1d0gA1 MET 268 HB2 -0.03 0.03 -0.20 -0.04 2.15 1.91 1d0gA1 MET 268 HB3 -0.02 -0.10 -0.11 -0.04 2.03 1.76 1d0gA1 MET 268 HG2 -0.13 0.09 -0.21 -0.04 2.63 2.34 1d0gA1 MET 268 HG3 -0.17 0.00 -0.03 -0.04 2.56 2.33 1d0gA1 MET 268 HE3 -0.64 -0.03 -0.11 -0.04 2.10 1.29 1d0gA1 ASP 269 H 0.08 0.10 -0.42 -0.55 8.40 7.61 1d0gA1 ASP 269 HA 0.08 0.02 0.48 -0.75 4.63 4.46 1d0gA1 ASP 269 HB2 0.10 0.04 0.07 -0.04 2.71 2.87 1d0gA1 ASP 269 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.62 1d0gA1 HIS 270 H 0.19 0.13 0.21 -0.55 8.41 8.39 1d0gA1 HIS 270 HA 0.26 0.18 0.40 -0.75 4.63 4.72 1d0gA1 HIS 270 HB2 0.20 0.21 0.17 -0.04 3.26 3.80 1d0gA1 HIS 270 HB3 0.14 0.07 0.21 -0.04 3.20 3.58 1d0gA1 HIS 270 HD2 0.26 0.06 -0.32 -0.04 6.97 6.93 1d0gA1 HIS 270 HE1 -0.02 0.02 0.05 -0.04 7.75 7.76 1d0gA1 GLU 271 H -0.17 -0.04 -0.38 -0.55 8.60 7.47 1d0gA1 GLU 271 HA 0.27 0.19 0.41 -0.75 4.29 4.39 1d0gA1 GLU 271 HB2 -0.00 -0.04 -0.09 -0.04 2.09 1.92 1d0gA1 GLU 271 HB3 0.08 0.03 0.02 -0.04 1.99 2.07 1d0gA1 GLU 271 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 1d0gA1 GLU 271 HG3 -0.02 0.05 -0.11 -0.04 2.34 2.22 1d0gA1 ALA 272 H 0.18 0.32 -0.32 -0.55 8.40 8.03 1d0gA1 ALA 272 HA 0.09 0.14 0.73 -0.75 4.34 4.54 1d0gA1 ALA 272 HB3 0.16 -0.02 -0.01 -0.04 1.41 1.50 1d0gA1 SER 273 H 0.26 0.48 0.00 -0.55 8.46 8.66 1d0gA1 SER 273 HA -0.03 0.26 0.80 -0.75 4.49 4.78 1d0gA1 SER 273 HB2 0.15 -0.07 0.07 -0.04 3.95 4.06 1d0gA1 SER 273 HB3 0.16 0.02 0.10 -0.04 3.93 4.16 1d0gA1 PHE 274 H -0.12 0.57 0.38 -0.55 8.34 8.62 1d0gA1 PHE 274 HA 0.13 0.15 0.74 -0.75 4.62 4.88 1d0gA1 PHE 274 HB2 -0.39 -0.04 0.05 -0.04 3.15 2.73 1d0gA1 PHE 274 HB3 0.11 0.22 -0.04 -0.04 3.06 3.31 1d0gA1 PHE 274 HD2 0.33 0.06 -0.51 -0.04 7.28 7.13 1d0gA1 PHE 274 HE2 0.38 0.09 -0.20 -0.04 7.38 7.60 1d0gA1 PHE 274 HZ 0.23 -0.03 -0.12 -0.04 7.32 7.36 1d0gA1 PHE 275 H -0.39 0.61 0.37 -0.55 8.34 8.38 1d0gA1 PHE 275 HA -0.41 0.18 1.05 -0.75 4.62 4.68 1d0gA1 PHE 275 HB2 -1.22 -0.00 -0.23 -0.04 3.15 1.66 1d0gA1 PHE 275 HB3 -1.61 -0.04 0.06 -0.04 3.06 1.43 1d0gA1 PHE 275 HD2 -0.71 0.10 0.07 -0.04 7.28 6.70 1d0gA1 PHE 275 HE2 -0.16 0.04 -0.05 -0.04 7.38 7.17 1d0gA1 PHE 275 HZ -0.12 -0.05 -0.40 -0.04 7.32 6.70 1d0gA1 GLY 276 H -0.80 0.73 0.43 -0.55 8.43 8.25 1d0gA1 GLY 276 HA2 -0.64 0.10 0.71 -0.51 4.01 3.67 1d0gA1 GLY 276 HA3 -0.66 0.03 0.51 -0.51 4.01 3.37 1d0gA1 ALA 277 H -0.09 0.57 0.41 -0.55 8.40 8.75 1d0gA1 ALA 277 HA 0.01 0.34 0.63 -0.75 4.34 4.57 1d0gA1 ALA 277 HB3 -0.16 0.01 -0.02 -0.04 1.41 1.19 1d0gA1 PHE 278 H 0.02 0.48 0.28 -0.55 8.34 8.57 1d0gA1 PHE 278 HA 0.21 0.22 0.72 -0.75 4.62 5.02 1d0gA1 PHE 278 HB2 0.14 0.07 0.17 -0.04 3.15 3.48 1d0gA1 PHE 278 HB3 0.20 -0.01 0.07 -0.04 3.06 3.28 1d0gA1 PHE 278 HD2 0.23 0.11 -0.29 -0.04 7.28 7.29 1d0gA1 PHE 278 HE2 0.08 -0.02 -0.08 -0.04 7.38 7.31 1d0gA1 PHE 278 HZ -0.25 -0.02 -0.06 -0.04 7.32 6.95 1d0gA1 LEU 279 H 0.21 0.54 0.32 -0.55 8.37 8.89 1d0gA1 LEU 279 HA -0.48 0.20 0.66 -0.75 4.35 3.98 1d0gA1 LEU 279 HB2 -0.07 0.04 0.23 -0.04 1.64 1.80 1d0gA1 LEU 279 HB3 0.01 -0.09 0.20 -0.04 1.64 1.71 1d0gA1 LEU 279 HG -0.13 0.00 -0.03 -0.04 1.64 1.44 1d0gA1 LEU 279 HD13 -0.61 0.06 -0.09 -0.04 0.93 0.24 1d0gA1 LEU 279 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.82 1d0gA1 VAL 280 H -0.04 0.81 0.48 -0.55 8.24 8.94 1d0gA1 VAL 280 HA 0.19 0.11 0.81 -0.75 4.13 4.48 1d0gA1 VAL 280 HB 0.10 -0.02 0.01 -0.04 2.12 2.17 1d0gA1 VAL 280 HG13 0.10 0.01 -0.04 -0.04 0.97 1.00 1d0gA1 VAL 280 HG23 0.09 0.03 -0.21 -0.04 0.95 0.82 1d0gA1 GLY 281 H 0.09 0.18 0.03 -0.55 8.43 8.19 1d0gA1 GLY 281 HA2 0.16 0.06 0.29 -0.51 4.01 4.01 1d0gA1 GLY 281 HA3 0.07 0.14 0.17 -0.51 4.01 3.87