============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 21 1.040 35.222 38.593 67.582 -99.200 -91.000 TRP6 21 1.020 35.074 36.371 66.784 -99.200 -91.000 TYR 29 0.840 28.166 28.454 68.634 -99.200 -91.000 PHE 49 1.000 -3.758 27.572 77.730 -99.200 -91.000 TYR 74 0.840 18.206 36.353 66.441 -99.200 -91.000 PHE 94 1.000 11.830 29.200 63.248 -99.200 -91.000 HIS 96 0.900 10.747 21.136 56.353 -99.200 -91.000 HIS 100 0.900 15.770 28.804 60.372 -99.200 -91.000 PHE 107 1.000 18.030 34.049 70.885 -99.200 -91.000 PHE 110 1.000 8.510 26.063 71.734 -99.200 -91.000 HIS 113 0.900 -1.998 27.832 82.430 -99.200 -91.000 HIS 124 0.900 -3.096 19.345 79.709 -99.200 -91.000 PHE 138 1.000 16.820 20.571 73.285 -99.200 -91.000 TRP 170 1.040 9.045 26.035 105.399 -99.200 -91.000 TRP6 170 1.020 8.783 28.384 105.467 -99.200 -91.000 PHE 171 1.000 17.610 28.646 105.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d6fA1 THR 125 HA 0.00 -0.06 0.21 -0.75 4.39 3.79 3d6fA1 THR 125 HB 0.00 0.04 0.06 -0.04 4.32 4.37 3d6fA1 THR 125 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 3d6fA1 SER 126 H -0.00 0.10 0.04 -0.55 8.46 8.05 3d6fA1 SER 126 HA -0.00 0.44 0.68 -0.75 4.49 4.86 3d6fA1 SER 126 HB2 -0.00 -0.06 -0.07 -0.04 3.95 3.78 3d6fA1 SER 126 HB3 -0.00 0.04 -0.09 -0.04 3.93 3.84 3d6fA1 SER 127 H -0.00 0.07 -0.36 -0.55 8.46 7.63 3d6fA1 SER 127 HA -0.00 0.15 0.57 -0.75 4.49 4.45 3d6fA1 SER 127 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 3d6fA1 SER 127 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.87 3d6fA1 GLY 128 H -0.00 0.10 -0.25 -0.55 8.43 7.73 3d6fA1 GLY 128 HA2 -0.00 0.11 0.41 -0.51 4.01 4.02 3d6fA1 GLY 128 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 3d6fA1 SER 129 H -0.00 0.12 0.15 -0.55 8.46 8.18 3d6fA1 SER 129 HA -0.00 0.12 0.41 -0.75 4.49 4.26 3d6fA1 SER 129 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 3d6fA1 SER 129 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.98 3d6fA1 GLU 130 H -0.00 -0.03 -0.20 -0.55 8.60 7.82 3d6fA1 GLU 130 HA -0.00 0.29 0.64 -0.75 4.29 4.47 3d6fA1 GLU 130 HB2 0.00 -0.02 -0.02 -0.04 2.09 2.01 3d6fA1 GLU 130 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 3d6fA1 GLU 130 HG2 0.01 -0.02 0.00 -0.04 2.34 2.28 3d6fA1 GLU 130 HG3 0.00 0.21 -0.00 -0.04 2.34 2.51 3d6fA1 GLY 131 H -0.00 0.22 -0.60 -0.55 8.43 7.50 3d6fA1 GLY 131 HA2 -0.00 0.22 0.23 -0.51 4.01 3.95 3d6fA1 GLY 131 HA3 -0.01 -0.05 0.27 -0.51 4.01 3.71 3d6fA1 ASN 132 H -0.01 0.11 0.15 -0.55 8.53 8.23 3d6fA1 ASN 132 HA -0.00 0.13 0.56 -0.75 4.76 4.69 3d6fA1 ASN 132 HB2 -0.01 0.00 0.08 -0.04 2.88 2.91 3d6fA1 ASN 132 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.86 3d6fA1 ASN 132 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.96 3d6fA1 ASN 132 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 3d6fA1 VAL 133 H -0.00 0.58 -0.22 -0.55 8.24 8.04 3d6fA1 VAL 133 HA -0.00 -0.01 0.68 -0.75 4.13 4.05 3d6fA1 VAL 133 HB -0.00 0.17 0.08 -0.04 2.12 2.33 3d6fA1 VAL 133 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 3d6fA1 VAL 133 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 3d6fA1 LYS 134 H 0.00 0.08 0.12 -0.55 8.42 8.07 3d6fA1 LYS 134 HA 0.01 0.04 0.39 -0.75 4.32 4.00 3d6fA1 LYS 134 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 3d6fA1 LYS 134 HB3 0.01 0.03 -0.03 -0.04 1.79 1.76 3d6fA1 LYS 134 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 3d6fA1 LYS 134 HG3 0.00 0.05 0.04 -0.04 1.46 1.52 3d6fA1 LYS 134 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3d6fA1 LYS 134 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 3d6fA1 LYS 134 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 3d6fA1 LYS 134 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3d6fA1 LEU 135 H 0.01 0.07 0.14 -0.55 8.37 8.04 3d6fA1 LEU 135 HA 0.02 0.13 0.40 -0.75 4.35 4.14 3d6fA1 LEU 135 HB2 0.01 -0.04 0.10 -0.04 1.64 1.68 3d6fA1 LEU 135 HB3 0.02 -0.02 -0.18 -0.04 1.64 1.41 3d6fA1 LEU 135 HG 0.01 0.02 0.01 -0.04 1.64 1.65 3d6fA1 LEU 135 HD13 0.01 0.03 -0.05 -0.04 0.93 0.87 3d6fA1 LEU 135 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3d6fA1 CYS 136 H 0.02 0.21 0.14 -0.55 8.50 8.33 3d6fA1 CYS 136 HA 0.02 0.05 0.79 -0.75 4.58 4.69 3d6fA1 CYS 136 HB2 0.03 0.07 0.08 -0.04 2.97 3.11 3d6fA1 CYS 136 HB3 0.04 0.02 0.16 -0.04 2.97 3.15 3d6fA1 SER 137 H 0.03 0.11 0.10 -0.55 8.46 8.15 3d6fA1 SER 137 HA 0.03 0.21 0.53 -0.75 4.49 4.50 3d6fA1 SER 137 HB2 0.02 -0.04 0.19 -0.04 3.95 4.08 3d6fA1 SER 137 HB3 0.02 0.16 0.09 -0.04 3.93 4.16 3d6fA1 LEU 138 H 0.03 0.19 0.18 -0.55 8.37 8.22 3d6fA1 LEU 138 HA 0.05 0.18 0.50 -0.75 4.35 4.32 3d6fA1 LEU 138 HB2 0.02 -0.04 0.15 -0.04 1.64 1.73 3d6fA1 LEU 138 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 3d6fA1 LEU 138 HG 0.02 -0.01 0.09 -0.04 1.64 1.70 3d6fA1 LEU 138 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 3d6fA1 LEU 138 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 3d6fA1 GLU 139 H 0.03 0.08 -0.05 -0.55 8.60 8.11 3d6fA1 GLU 139 HA 0.04 0.15 0.50 -0.75 4.29 4.23 3d6fA1 GLU 139 HB2 0.02 -0.04 0.08 -0.04 2.09 2.10 3d6fA1 GLU 139 HB3 0.02 0.07 -0.02 -0.04 1.99 2.03 3d6fA1 GLU 139 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 3d6fA1 GLU 139 HG3 0.02 0.04 0.01 -0.04 2.34 2.38 3d6fA1 GLU 140 H 0.04 0.00 -0.30 -0.55 8.60 7.79 3d6fA1 GLU 140 HA 0.03 0.11 0.48 -0.75 4.29 4.16 3d6fA1 GLU 140 HB2 0.03 -0.02 0.11 -0.04 2.09 2.18 3d6fA1 GLU 140 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 3d6fA1 GLU 140 HG2 0.02 0.08 0.04 -0.04 2.34 2.43 3d6fA1 GLU 140 HG3 0.02 -0.08 0.02 -0.04 2.34 2.25 3d6fA1 ALA 141 H 0.07 0.45 -0.23 -0.55 8.40 8.15 3d6fA1 ALA 141 HA 0.11 0.07 0.43 -0.75 4.34 4.20 3d6fA1 ALA 141 HB3 0.16 0.04 0.06 -0.04 1.41 1.63 3d6fA1 GLN 142 H 0.11 0.38 -0.20 -0.55 8.47 8.21 3d6fA1 GLN 142 HA 0.23 0.09 0.48 -0.75 4.36 4.41 3d6fA1 GLN 142 HB2 0.07 0.03 0.12 -0.04 2.15 2.33 3d6fA1 GLN 142 HB3 0.07 -0.01 0.02 -0.04 2.02 2.06 3d6fA1 GLN 142 HG2 0.06 0.18 0.11 -0.04 2.40 2.71 3d6fA1 GLN 142 HG3 0.04 -0.05 0.02 -0.04 2.39 2.35 3d6fA1 GLN 142 HE21 -0.08 0.03 -0.03 -0.04 6.97 6.84 3d6fA1 GLN 142 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 3d6fA1 ARG 143 H 0.07 0.35 -0.27 -0.55 8.46 8.06 3d6fA1 ARG 143 HA 0.05 0.04 0.55 -0.75 4.34 4.24 3d6fA1 ARG 143 HB2 0.04 0.07 0.14 -0.04 1.90 2.11 3d6fA1 ARG 143 HB3 0.03 0.10 0.14 -0.04 1.80 2.03 3d6fA1 ARG 143 HG2 0.02 -0.03 0.07 -0.04 1.67 1.69 3d6fA1 ARG 143 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 3d6fA1 ARG 143 HD2 0.01 0.08 -0.19 -0.04 3.22 3.07 3d6fA1 ARG 143 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 3d6fA1 ILE 144 H 0.04 0.41 -0.21 -0.55 8.25 7.95 3d6fA1 ILE 144 HA -0.06 0.01 0.52 -0.75 4.18 3.89 3d6fA1 ILE 144 HB -0.08 0.15 0.20 -0.04 1.89 2.12 3d6fA1 ILE 144 HG12 -0.06 -0.05 0.04 -0.04 1.49 1.38 3d6fA1 ILE 144 HG13 -0.02 0.05 0.08 -0.04 1.21 1.28 3d6fA1 ILE 144 HG23 -0.34 -0.00 -0.09 -0.04 0.93 0.45 3d6fA1 ILE 144 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 3d6fA1 TRP 145 H 0.22 0.37 -0.15 -0.55 7.97 7.86 3d6fA1 TRP 145 HA 0.01 0.15 0.54 -0.75 4.62 4.57 3d6fA1 TRP 145 HB2 0.01 -0.02 0.15 -0.04 3.23 3.33 3d6fA1 TRP 145 HB3 0.01 -0.02 0.11 -0.04 3.23 3.28 3d6fA1 TRP 145 HD1 0.01 0.12 -0.04 -0.04 7.22 7.27 3d6fA1 TRP 145 HE1 0.02 -0.04 -0.01 -0.04 10.20 10.13 3d6fA1 TRP 145 HE3 0.00 0.12 0.15 -0.04 7.59 7.82 3d6fA1 TRP 145 HZ2 0.03 -0.03 -0.01 -0.04 7.44 7.38 3d6fA1 TRP 145 HZ3 -0.00 0.01 0.05 -0.04 7.13 7.14 3d6fA1 TRP 145 HH2 0.02 0.04 -0.13 -0.04 7.19 7.08 3d6fA1 LYS 146 H 0.12 0.11 -0.57 -0.55 8.42 7.54 3d6fA1 LYS 146 HA 0.11 0.14 0.80 -0.75 4.32 4.61 3d6fA1 LYS 146 HB2 0.07 0.04 0.18 -0.04 1.87 2.12 3d6fA1 LYS 146 HB3 0.05 -0.08 -0.03 -0.04 1.79 1.69 3d6fA1 LYS 146 HG2 0.07 -0.04 0.01 -0.04 1.46 1.46 3d6fA1 LYS 146 HG3 0.10 0.09 -0.05 -0.04 1.46 1.56 3d6fA1 LYS 146 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.60 3d6fA1 LYS 146 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 3d6fA1 LYS 146 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.89 3d6fA1 LYS 146 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 3d6fA1 GLN 147 H 0.03 0.50 0.04 -0.55 8.47 8.50 3d6fA1 GLN 147 HA 0.01 -0.01 0.46 -0.75 4.36 4.06 3d6fA1 GLN 147 HB2 -0.02 0.10 0.17 -0.04 2.15 2.36 3d6fA1 GLN 147 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.92 3d6fA1 GLN 147 HG2 0.01 -0.01 0.08 -0.04 2.40 2.45 3d6fA1 GLN 147 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.32 3d6fA1 GLN 147 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.89 3d6fA1 GLN 147 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 3d6fA1 LYS 148 H -0.01 0.37 -0.31 -0.55 8.42 7.92 3d6fA1 LYS 148 HA -0.01 0.06 0.78 -0.75 4.32 4.40 3d6fA1 LYS 148 HB2 -0.12 0.12 -0.01 -0.04 1.87 1.82 3d6fA1 LYS 148 HB3 -0.07 -0.11 -0.12 -0.04 1.79 1.45 3d6fA1 LYS 148 HG2 -0.04 -0.00 -0.07 -0.04 1.46 1.30 3d6fA1 LYS 148 HG3 -0.05 -0.06 -0.39 -0.04 1.46 0.91 3d6fA1 LYS 148 HD2 -0.12 0.03 -0.06 -0.04 1.69 1.51 3d6fA1 LYS 148 HD3 -0.08 0.03 -0.06 -0.04 1.68 1.53 3d6fA1 LYS 148 HE2 -0.05 -0.02 -0.06 -0.04 2.99 2.82 3d6fA1 LYS 148 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 3d6fA1 SER 149 H 0.01 0.05 0.02 -0.55 8.46 8.00 3d6fA1 SER 149 HA 0.10 0.24 0.38 -0.75 4.49 4.46 3d6fA1 SER 149 HB2 0.03 0.05 0.09 -0.04 3.95 4.09 3d6fA1 SER 149 HB3 0.03 -0.16 0.21 -0.04 3.93 3.96 3d6fA1 ALA 150 H 0.04 0.10 0.05 -0.55 8.40 8.04 3d6fA1 ALA 150 HA 0.14 0.27 0.82 -0.75 4.34 4.81 3d6fA1 ALA 150 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 3d6fA1 GLU 151 H -0.02 0.25 -0.58 -0.55 8.60 7.70 3d6fA1 GLU 151 HA -0.09 0.23 0.81 -0.75 4.29 4.49 3d6fA1 GLU 151 HB2 -0.06 -0.01 -0.02 -0.04 2.09 1.95 3d6fA1 GLU 151 HB3 -0.08 0.02 0.13 -0.04 1.99 2.02 3d6fA1 GLU 151 HG2 -0.04 0.16 -0.32 -0.04 2.34 2.10 3d6fA1 GLU 151 HG3 -0.02 -0.15 -0.19 -0.04 2.34 1.94 3d6fA1 ILE 152 H -0.08 0.22 -0.16 -0.55 8.25 7.68 3d6fA1 ILE 152 HA -0.20 0.12 0.83 -0.75 4.18 4.18 3d6fA1 ILE 152 HB -0.83 0.02 -0.02 -0.04 1.89 1.02 3d6fA1 ILE 152 HG12 -0.35 0.00 -0.08 -0.04 1.49 1.02 3d6fA1 ILE 152 HG13 -0.31 -0.17 -0.54 -0.04 1.21 0.15 3d6fA1 ILE 152 HG23 -0.47 0.05 -0.10 -0.04 0.93 0.37 3d6fA1 ILE 152 HD13 -0.83 0.05 -0.11 -0.04 0.88 -0.05 3d6fA1 TYR 153 H 0.03 0.08 0.08 -0.55 8.29 7.93 3d6fA1 TYR 153 HA 0.05 0.13 0.56 -0.75 4.56 4.55 3d6fA1 TYR 153 HB2 0.01 -0.10 0.14 -0.04 3.06 3.07 3d6fA1 TYR 153 HB3 0.04 0.19 0.04 -0.04 2.98 3.22 3d6fA1 TYR 153 HD2 0.01 0.07 0.10 -0.04 7.15 7.28 3d6fA1 TYR 153 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.76 3d6fA1 PRO 154 HA 0.36 0.00 0.49 -0.51 4.44 4.78 3d6fA1 PRO 154 HB2 0.13 0.02 -0.06 -0.04 2.28 2.32 3d6fA1 PRO 154 HB3 0.17 -0.01 0.10 -0.04 2.02 2.24 3d6fA1 PRO 154 HG2 0.14 0.08 0.12 -0.04 2.03 2.33 3d6fA1 PRO 154 HG3 0.12 0.00 0.10 -0.04 2.03 2.21 3d6fA1 PRO 154 HD2 0.27 0.13 0.29 -0.04 3.68 4.33 3d6fA1 PRO 154 HD3 0.14 0.16 0.27 -0.04 3.65 4.18 3d6fA1 ILE 155 H 0.25 0.10 0.18 -0.55 8.25 8.23 3d6fA1 ILE 155 HA 0.11 0.20 0.95 -0.75 4.18 4.68 3d6fA1 ILE 155 HB 0.08 0.04 0.05 -0.04 1.89 2.03 3d6fA1 ILE 155 HG12 0.27 -0.00 0.07 -0.04 1.49 1.78 3d6fA1 ILE 155 HG13 0.13 -0.04 0.03 -0.04 1.21 1.29 3d6fA1 ILE 155 HG23 0.14 0.03 -0.08 -0.04 0.93 0.99 3d6fA1 ILE 155 HD13 0.11 -0.00 -0.02 -0.04 0.88 0.93 3d6fA1 MET 156 H 0.05 0.12 0.08 -0.55 8.47 8.16 3d6fA1 MET 156 HA 0.03 0.09 0.51 -0.75 4.52 4.40 3d6fA1 MET 156 HB2 0.01 -0.02 -0.00 -0.04 2.15 2.09 3d6fA1 MET 156 HB3 0.01 -0.01 0.01 -0.04 2.03 2.00 3d6fA1 MET 156 HG2 0.02 -0.02 -0.08 -0.04 2.63 2.51 3d6fA1 MET 156 HG3 0.04 0.03 -0.16 -0.04 2.56 2.43 3d6fA1 MET 156 HE3 0.03 0.05 -0.07 -0.04 2.10 2.06 3d6fA1 ASP 157 H 0.00 0.12 0.13 -0.55 8.40 8.11 3d6fA1 ASP 157 HA 0.00 0.05 0.45 -0.75 4.63 4.38 3d6fA1 ASP 157 HB2 -0.01 0.08 0.17 -0.04 2.71 2.91 3d6fA1 ASP 157 HB3 -0.01 -0.04 0.12 -0.04 2.70 2.73 3d6fA1 LYS 158 H -0.00 0.13 0.22 -0.55 8.42 8.22 3d6fA1 LYS 158 HA -0.02 0.17 0.38 -0.75 4.32 4.10 3d6fA1 LYS 158 HB2 -0.00 0.03 0.17 -0.04 1.87 2.03 3d6fA1 LYS 158 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.78 3d6fA1 LYS 158 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 3d6fA1 LYS 158 HG3 -0.02 0.08 0.07 -0.04 1.46 1.55 3d6fA1 LYS 158 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 3d6fA1 LYS 158 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 3d6fA1 LYS 158 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3d6fA1 LYS 158 HE3 -0.01 0.08 -0.00 -0.04 2.99 3.01 3d6fA1 SER 159 H -0.01 -0.02 -0.20 -0.55 8.46 7.68 3d6fA1 SER 159 HA -0.01 0.13 0.43 -0.75 4.49 4.28 3d6fA1 SER 159 HB2 -0.01 0.03 0.06 -0.04 3.95 4.00 3d6fA1 SER 159 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 3d6fA1 SER 160 H -0.01 0.14 -0.28 -0.55 8.46 7.76 3d6fA1 SER 160 HA -0.01 0.22 0.90 -0.75 4.49 4.85 3d6fA1 SER 160 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 3d6fA1 SER 160 HB3 -0.01 -0.06 -0.09 -0.04 3.93 3.73 3d6fA1 ARG 161 H -0.02 0.24 0.02 -0.55 8.46 8.15 3d6fA1 ARG 161 HA -0.02 0.23 0.52 -0.75 4.34 4.33 3d6fA1 ARG 161 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.88 3d6fA1 ARG 161 HB3 -0.01 -0.09 -0.05 -0.04 1.80 1.61 3d6fA1 ARG 161 HG2 -0.03 0.04 0.02 -0.04 1.67 1.65 3d6fA1 ARG 161 HG3 -0.06 -0.01 -0.10 -0.04 1.67 1.46 3d6fA1 ARG 161 HD2 -0.07 -0.09 -0.03 -0.04 3.22 3.00 3d6fA1 ARG 161 HD3 -0.02 0.09 -0.19 -0.04 3.22 3.05 3d6fA1 THR 162 H -0.02 0.66 0.19 -0.55 8.28 8.56 3d6fA1 THR 162 HA -0.04 0.17 0.91 -0.75 4.39 4.68 3d6fA1 THR 162 HB -0.05 -0.10 0.09 -0.04 4.32 4.23 3d6fA1 THR 162 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.07 3d6fA1 ARG 163 H -0.07 0.23 -0.02 -0.55 8.46 8.05 3d6fA1 ARG 163 HA 0.03 0.06 0.57 -0.75 4.34 4.25 3d6fA1 ARG 163 HB2 -0.28 0.32 0.16 -0.04 1.90 2.05 3d6fA1 ARG 163 HB3 -0.41 -0.03 -0.10 -0.04 1.80 1.22 3d6fA1 ARG 163 HG2 -0.13 -0.07 0.07 -0.04 1.67 1.49 3d6fA1 ARG 163 HG3 -0.15 -0.07 0.03 -0.04 1.67 1.44 3d6fA1 ARG 163 HD2 -0.49 0.15 -0.06 -0.04 3.22 2.77 3d6fA1 ARG 163 HD3 -1.40 -0.01 -0.16 -0.04 3.22 1.62 3d6fA1 LEU 164 H 0.23 0.28 0.29 -0.55 8.37 8.62 3d6fA1 LEU 164 HA 0.18 0.25 1.05 -0.75 4.35 5.08 3d6fA1 LEU 164 HB2 -0.16 0.02 0.08 -0.04 1.64 1.54 3d6fA1 LEU 164 HB3 0.18 -0.02 -0.05 -0.04 1.64 1.72 3d6fA1 LEU 164 HG 0.07 0.01 0.05 -0.04 1.64 1.73 3d6fA1 LEU 164 HD13 -0.05 0.06 -0.15 -0.04 0.93 0.75 3d6fA1 LEU 164 HD23 -0.52 -0.02 -0.03 -0.04 0.89 0.28 3d6fA1 ALA 165 H 0.25 0.73 0.32 -0.55 8.40 9.15 3d6fA1 ALA 165 HA 0.23 0.20 0.81 -0.75 4.34 4.83 3d6fA1 ALA 165 HB3 -0.00 -0.01 -0.09 -0.04 1.41 1.26 3d6fA1 LEU 166 H -0.25 0.63 0.38 -0.55 8.37 8.58 3d6fA1 LEU 166 HA -0.24 0.23 1.11 -0.75 4.35 4.70 3d6fA1 LEU 166 HB2 -1.35 0.04 -0.04 -0.04 1.64 0.24 3d6fA1 LEU 166 HB3 -0.97 -0.01 0.15 -0.04 1.64 0.77 3d6fA1 LEU 166 HG -0.45 -0.06 -0.35 -0.04 1.64 0.73 3d6fA1 LEU 166 HD13 -0.18 0.04 -0.06 -0.04 0.93 0.68 3d6fA1 LEU 166 HD23 -0.42 -0.01 -0.13 -0.04 0.89 0.29 3d6fA1 ILE 167 H -0.18 0.80 0.37 -0.55 8.25 8.69 3d6fA1 ILE 167 HA -0.27 0.23 1.07 -0.75 4.18 4.46 3d6fA1 ILE 167 HB -0.11 -0.03 0.14 -0.04 1.89 1.85 3d6fA1 ILE 167 HG12 -0.13 0.02 -0.12 -0.04 1.49 1.22 3d6fA1 ILE 167 HG13 -0.12 -0.01 -0.36 -0.04 1.21 0.68 3d6fA1 ILE 167 HG23 -0.10 -0.03 -0.20 -0.04 0.93 0.56 3d6fA1 ILE 167 HD13 -0.08 0.01 -0.22 -0.04 0.88 0.55 3d6fA1 ILE 168 H -0.40 0.84 0.35 -0.55 8.25 8.48 3d6fA1 ILE 168 HA -0.13 0.31 1.03 -0.75 4.18 4.64 3d6fA1 ILE 168 HB -0.32 0.01 0.18 -0.04 1.89 1.72 3d6fA1 ILE 168 HG12 -0.12 -0.00 -0.05 -0.04 1.49 1.28 3d6fA1 ILE 168 HG13 -0.32 -0.00 -0.32 -0.04 1.21 0.53 3d6fA1 ILE 168 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.70 3d6fA1 ILE 168 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.68 3d6fA1 CYS 169 H -0.07 0.65 0.31 -0.55 8.50 8.84 3d6fA1 CYS 169 HA -0.02 0.33 1.15 -0.75 4.58 5.29 3d6fA1 CYS 169 HB2 -0.05 0.02 -0.13 -0.04 2.97 2.77 3d6fA1 CYS 169 HB3 -0.05 -0.04 0.07 -0.04 2.97 2.91 3d6fA1 ASN 170 H 0.01 0.82 0.42 -0.55 8.53 9.23 3d6fA1 ASN 170 HA -0.20 -0.15 1.08 -0.75 4.76 4.73 3d6fA1 ASN 170 HB2 0.11 0.08 0.29 -0.04 2.88 3.31 3d6fA1 ASN 170 HB3 -0.63 0.02 0.01 -0.04 2.79 2.15 3d6fA1 ASN 170 HD21 0.05 0.01 0.06 -0.04 7.03 7.10 3d6fA1 ASN 170 HD22 0.14 0.35 0.15 -0.04 7.74 8.35 3d6fA1 GLU 171 H -0.22 0.04 0.21 -0.55 8.60 8.08 3d6fA1 GLU 171 HA 0.04 0.22 1.01 -0.75 4.29 4.82 3d6fA1 GLU 171 HB2 -0.03 0.02 -0.03 -0.04 2.09 2.01 3d6fA1 GLU 171 HB3 -0.06 -0.01 0.11 -0.04 1.99 1.99 3d6fA1 GLU 171 HG2 0.01 0.02 -0.29 -0.04 2.34 2.04 3d6fA1 GLU 171 HG3 0.03 0.02 -0.05 -0.04 2.34 2.30 3d6fA1 GLU 172 H -0.20 0.04 0.19 -0.55 8.60 8.08 3d6fA1 GLU 172 HA 0.04 0.15 0.87 -0.75 4.29 4.59 3d6fA1 GLU 172 HB2 -0.08 -0.07 0.18 -0.04 2.09 2.08 3d6fA1 GLU 172 HB3 -0.04 0.09 -0.01 -0.04 1.99 1.98 3d6fA1 GLU 172 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 3d6fA1 GLU 172 HG3 0.02 0.05 0.04 -0.04 2.34 2.42 3d6fA1 PHE 173 H 0.27 0.27 0.16 -0.55 8.34 8.48 3d6fA1 PHE 173 HA 0.05 0.15 0.96 -0.75 4.62 5.02 3d6fA1 PHE 173 HB2 0.09 0.39 0.04 -0.04 3.15 3.63 3d6fA1 PHE 173 HB3 0.08 -0.11 0.13 -0.04 3.06 3.12 3d6fA1 PHE 173 HD2 0.11 0.11 -0.11 -0.04 7.28 7.35 3d6fA1 PHE 173 HE2 -0.00 0.10 -0.21 -0.04 7.38 7.22 3d6fA1 PHE 173 HZ -0.02 -0.06 0.05 -0.04 7.32 7.24 3d6fA1 ASP 174 H 0.19 0.63 0.33 -0.55 8.40 9.00 3d6fA1 ASP 174 HA 0.07 0.09 0.54 -0.75 4.63 4.58 3d6fA1 ASP 174 HB2 0.09 0.00 0.19 -0.04 2.71 2.95 3d6fA1 ASP 174 HB3 0.05 0.01 0.02 -0.04 2.70 2.73 3d6fA1 SER 175 H 0.13 0.05 0.04 -0.55 8.46 8.13 3d6fA1 SER 175 HA 0.03 0.23 0.82 -0.75 4.49 4.81 3d6fA1 SER 175 HB2 0.00 0.25 0.06 -0.04 3.95 4.23 3d6fA1 SER 175 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 3d6fA1 ILE 176 H 0.10 -0.02 -0.02 -0.55 8.25 7.76 3d6fA1 ILE 176 HA -0.07 0.24 0.96 -0.75 4.18 4.55 3d6fA1 ILE 176 HB -0.44 0.07 0.02 -0.04 1.89 1.50 3d6fA1 ILE 176 HG12 -0.02 -0.01 0.02 -0.04 1.49 1.44 3d6fA1 ILE 176 HG13 -0.48 0.02 -0.04 -0.04 1.21 0.67 3d6fA1 ILE 176 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 3d6fA1 ILE 176 HD13 -0.34 -0.01 -0.08 -0.04 0.88 0.41 3d6fA1 PRO 177 HA 0.06 0.01 0.30 -0.51 4.44 4.30 3d6fA1 PRO 177 HB2 0.06 0.03 -0.02 -0.04 2.28 2.31 3d6fA1 PRO 177 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 3d6fA1 PRO 177 HG2 -0.08 0.04 0.08 -0.04 2.03 2.03 3d6fA1 PRO 177 HG3 -0.03 0.06 0.10 -0.04 2.03 2.11 3d6fA1 PRO 177 HD2 -0.30 0.07 0.16 -0.04 3.68 3.56 3d6fA1 PRO 177 HD3 -0.11 0.17 0.24 -0.04 3.65 3.91 3d6fA1 ARG 178 H 0.11 0.07 0.18 -0.55 8.46 8.27 3d6fA1 ARG 178 HA 0.25 0.22 0.63 -0.75 4.34 4.69 3d6fA1 ARG 178 HB2 0.09 0.03 0.17 -0.04 1.90 2.15 3d6fA1 ARG 178 HB3 0.08 -0.05 0.13 -0.04 1.80 1.91 3d6fA1 ARG 178 HG2 0.08 0.01 -0.14 -0.04 1.67 1.57 3d6fA1 ARG 178 HG3 0.07 -0.00 -0.00 -0.04 1.67 1.69 3d6fA1 ARG 178 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 3d6fA1 ARG 178 HD3 0.04 -0.08 -0.12 -0.04 3.22 3.01 3d6fA1 ARG 179 H 0.19 0.50 0.28 -0.55 8.46 8.88 3d6fA1 ARG 179 HA 0.03 0.16 0.63 -0.75 4.34 4.40 3d6fA1 ARG 179 HB2 0.07 -0.05 0.36 -0.04 1.90 2.24 3d6fA1 ARG 179 HB3 -0.04 -0.04 0.11 -0.04 1.80 1.79 3d6fA1 ARG 179 HG2 -0.51 0.01 -0.04 -0.04 1.67 1.09 3d6fA1 ARG 179 HG3 -0.11 0.11 0.06 -0.04 1.67 1.68 3d6fA1 ARG 179 HD2 -0.62 -0.17 -0.10 -0.04 3.22 2.28 3d6fA1 ARG 179 HD3 0.08 0.39 0.16 -0.04 3.22 3.81 3d6fA1 THR 180 H 0.04 0.44 0.04 -0.55 8.28 8.26 3d6fA1 THR 180 HA 0.02 -0.06 0.43 -0.75 4.39 4.02 3d6fA1 THR 180 HB 0.02 0.05 0.10 -0.04 4.32 4.45 3d6fA1 THR 180 HG23 0.01 0.00 -0.01 -0.04 1.22 1.19 3d6fA1 GLY 181 H 0.01 0.07 0.22 -0.55 8.43 8.18 3d6fA1 GLY 181 HA2 0.00 -0.00 0.37 -0.51 4.01 3.87 3d6fA1 GLY 181 HA3 0.00 0.29 0.75 -0.51 4.01 4.54 3d6fA1 ALA 182 H -0.00 0.42 -0.00 -0.55 8.40 8.27 3d6fA1 ALA 182 HA -0.01 0.11 0.40 -0.75 4.34 4.08 3d6fA1 ALA 182 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 3d6fA1 GLU 183 H -0.01 0.06 -0.14 -0.55 8.60 7.96 3d6fA1 GLU 183 HA -0.02 0.10 0.42 -0.75 4.29 4.04 3d6fA1 GLU 183 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 3d6fA1 GLU 183 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.94 3d6fA1 GLU 183 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.32 3d6fA1 GLU 183 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 3d6fA1 VAL 184 H -0.01 0.13 -0.35 -0.55 8.24 7.47 3d6fA1 VAL 184 HA -0.01 0.08 0.49 -0.75 4.13 3.93 3d6fA1 VAL 184 HB -0.01 0.23 0.13 -0.04 2.12 2.44 3d6fA1 VAL 184 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 3d6fA1 VAL 184 HG23 -0.00 -0.03 0.03 -0.04 0.95 0.91 3d6fA1 ASP 185 H -0.01 0.28 -0.16 -0.55 8.40 7.96 3d6fA1 ASP 185 HA -0.02 0.05 0.42 -0.75 4.63 4.33 3d6fA1 ASP 185 HB2 -0.02 0.14 0.15 -0.04 2.71 2.94 3d6fA1 ASP 185 HB3 -0.02 -0.01 -0.03 -0.04 2.70 2.60 3d6fA1 ILE 186 H -0.02 0.56 -0.09 -0.55 8.25 8.15 3d6fA1 ILE 186 HA -0.04 0.03 0.35 -0.75 4.18 3.76 3d6fA1 ILE 186 HB -0.03 0.03 0.13 -0.04 1.89 1.99 3d6fA1 ILE 186 HG12 -0.05 -0.01 -0.05 -0.04 1.49 1.34 3d6fA1 ILE 186 HG13 -0.03 0.13 0.01 -0.04 1.21 1.28 3d6fA1 ILE 186 HG23 -0.04 0.00 -0.16 -0.04 0.93 0.70 3d6fA1 ILE 186 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 3d6fA1 THR 187 H -0.02 0.53 -0.17 -0.55 8.28 8.07 3d6fA1 THR 187 HA -0.02 0.01 0.37 -0.75 4.39 4.00 3d6fA1 THR 187 HB -0.02 0.07 0.17 -0.04 4.32 4.50 3d6fA1 THR 187 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.07 3d6fA1 GLY 188 H -0.02 0.59 -0.12 -0.55 8.43 8.34 3d6fA1 GLY 188 HA2 -0.02 0.01 0.34 -0.51 4.01 3.82 3d6fA1 GLY 188 HA3 -0.02 0.06 0.30 -0.51 4.01 3.84 3d6fA1 MET 189 H -0.04 0.61 -0.13 -0.55 8.47 8.36 3d6fA1 MET 189 HA -0.06 0.03 0.45 -0.75 4.52 4.18 3d6fA1 MET 189 HB2 -0.05 0.10 0.08 -0.04 2.15 2.23 3d6fA1 MET 189 HB3 -0.07 -0.03 -0.08 -0.04 2.03 1.80 3d6fA1 MET 189 HG2 -0.03 0.05 0.01 -0.04 2.63 2.62 3d6fA1 MET 189 HG3 -0.04 -0.05 -0.07 -0.04 2.56 2.36 3d6fA1 MET 189 HE3 -0.07 -0.00 -0.06 -0.04 2.10 1.92 3d6fA1 THR 190 H -0.05 0.65 -0.08 -0.55 8.28 8.25 3d6fA1 THR 190 HA -0.05 -0.00 0.37 -0.75 4.39 3.96 3d6fA1 THR 190 HB -0.03 0.06 0.13 -0.04 4.32 4.44 3d6fA1 THR 190 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 3d6fA1 MET 191 H -0.03 0.58 -0.12 -0.55 8.47 8.35 3d6fA1 MET 191 HA -0.02 0.04 0.41 -0.75 4.52 4.20 3d6fA1 MET 191 HB2 -0.02 0.08 0.12 -0.04 2.15 2.28 3d6fA1 MET 191 HB3 -0.02 -0.04 0.01 -0.04 2.03 1.95 3d6fA1 MET 191 HG2 -0.02 0.19 0.09 -0.04 2.63 2.85 3d6fA1 MET 191 HG3 -0.01 -0.06 0.01 -0.04 2.56 2.45 3d6fA1 MET 191 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 3d6fA1 LEU 192 H -0.05 0.48 -0.18 -0.55 8.37 8.08 3d6fA1 LEU 192 HA -0.04 0.01 0.40 -0.75 4.35 3.96 3d6fA1 LEU 192 HB2 -0.05 0.00 0.10 -0.04 1.64 1.65 3d6fA1 LEU 192 HB3 -0.08 0.06 0.18 -0.04 1.64 1.76 3d6fA1 LEU 192 HG -0.15 0.02 -0.33 -0.04 1.64 1.15 3d6fA1 LEU 192 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 3d6fA1 LEU 192 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 3d6fA1 LEU 193 H -0.10 0.60 -0.15 -0.55 8.37 8.17 3d6fA1 LEU 193 HA -0.20 0.02 0.35 -0.75 4.35 3.76 3d6fA1 LEU 193 HB2 -0.09 0.10 0.04 -0.04 1.64 1.65 3d6fA1 LEU 193 HB3 -0.14 -0.05 -0.11 -0.04 1.64 1.30 3d6fA1 LEU 193 HG -0.22 0.10 0.01 -0.04 1.64 1.48 3d6fA1 LEU 193 HD13 -0.15 -0.03 -0.19 -0.04 0.93 0.53 3d6fA1 LEU 193 HD23 -0.83 -0.01 -0.10 -0.04 0.89 -0.09 3d6fA1 GLN 194 H -0.02 0.47 -0.18 -0.55 8.47 8.20 3d6fA1 GLN 194 HA 0.04 0.30 0.61 -0.75 4.36 4.55 3d6fA1 GLN 194 HB2 -0.01 0.07 0.20 -0.04 2.15 2.38 3d6fA1 GLN 194 HB3 0.00 -0.03 0.01 -0.04 2.02 1.95 3d6fA1 GLN 194 HG2 0.02 0.10 0.14 -0.04 2.40 2.62 3d6fA1 GLN 194 HG3 0.00 0.10 0.08 -0.04 2.39 2.54 3d6fA1 GLN 194 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.90 3d6fA1 GLN 194 HE22 0.01 -0.07 0.07 -0.04 7.69 7.66 3d6fA1 ASN 195 H -0.01 0.62 -0.06 -0.55 8.53 8.53 3d6fA1 ASN 195 HA -0.00 0.28 0.53 -0.75 4.76 4.81 3d6fA1 ASN 195 HB2 -0.02 0.12 0.19 -0.04 2.88 3.14 3d6fA1 ASN 195 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 3d6fA1 ASN 195 HD21 -0.01 -0.16 -0.14 -0.04 7.03 6.67 3d6fA1 ASN 195 HD22 -0.02 -0.06 -0.10 -0.04 7.74 7.53 3d6fA1 LEU 196 H 0.02 0.33 -0.43 -0.55 8.37 7.74 3d6fA1 LEU 196 HA 0.03 0.05 0.52 -0.75 4.35 4.20 3d6fA1 LEU 196 HB2 0.08 0.05 0.06 -0.04 1.64 1.79 3d6fA1 LEU 196 HB3 0.19 -0.06 0.08 -0.04 1.64 1.80 3d6fA1 LEU 196 HG -0.03 0.12 -0.03 -0.04 1.64 1.65 3d6fA1 LEU 196 HD13 -0.20 -0.04 -0.11 -0.04 0.93 0.53 3d6fA1 LEU 196 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 3d6fA1 GLY 197 H 0.02 0.47 -0.51 -0.55 8.43 7.87 3d6fA1 GLY 197 HA2 -0.06 0.02 0.21 -0.51 4.01 3.67 3d6fA1 GLY 197 HA3 -0.15 0.05 0.54 -0.51 4.01 3.94 3d6fA1 TYR 198 H 0.17 0.57 0.07 -0.55 8.29 8.54 3d6fA1 TYR 198 HA 0.03 0.13 0.58 -0.75 4.56 4.55 3d6fA1 TYR 198 HB2 -0.04 -0.01 -0.22 -0.04 3.06 2.75 3d6fA1 TYR 198 HB3 0.05 -0.05 -0.42 -0.04 2.98 2.52 3d6fA1 TYR 198 HD2 0.03 0.11 -0.30 -0.04 7.15 6.94 3d6fA1 TYR 198 HE2 0.11 0.04 -0.26 -0.04 6.85 6.70 3d6fA1 SER 199 H 0.09 0.76 0.19 -0.55 8.46 8.96 3d6fA1 SER 199 HA 0.04 0.06 0.79 -0.75 4.49 4.63 3d6fA1 SER 199 HB2 0.04 0.07 0.22 -0.04 3.95 4.24 3d6fA1 SER 199 HB3 0.03 0.00 0.02 -0.04 3.93 3.94 3d6fA1 VAL 200 H 0.03 0.17 0.11 -0.55 8.24 8.00 3d6fA1 VAL 200 HA 0.05 0.25 0.61 -0.75 4.13 4.29 3d6fA1 VAL 200 HB -0.00 -0.04 0.07 -0.04 2.12 2.10 3d6fA1 VAL 200 HG13 -0.04 -0.03 -0.29 -0.04 0.97 0.56 3d6fA1 VAL 200 HG23 0.01 0.08 -0.19 -0.04 0.95 0.81 3d6fA1 ASP 201 H 0.03 0.71 0.42 -0.55 8.40 9.01 3d6fA1 ASP 201 HA 0.01 0.10 0.88 -0.75 4.63 4.86 3d6fA1 ASP 201 HB2 0.09 0.00 0.10 -0.04 2.71 2.86 3d6fA1 ASP 201 HB3 0.01 0.00 0.22 -0.04 2.70 2.89 3d6fA1 VAL 202 H -0.03 0.22 0.16 -0.55 8.24 8.04 3d6fA1 VAL 202 HA -0.08 0.25 1.07 -0.75 4.13 4.62 3d6fA1 VAL 202 HB -0.03 -0.02 0.11 -0.04 2.12 2.14 3d6fA1 VAL 202 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.73 3d6fA1 VAL 202 HG23 -0.04 0.02 -0.18 -0.04 0.95 0.71 3d6fA1 LYS 203 H -0.09 0.81 0.41 -0.55 8.42 8.99 3d6fA1 LYS 203 HA -0.04 0.15 0.95 -0.75 4.32 4.63 3d6fA1 LYS 203 HB2 -0.08 -0.01 0.10 -0.04 1.87 1.85 3d6fA1 LYS 203 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.67 3d6fA1 LYS 203 HG2 -0.05 -0.03 -0.43 -0.04 1.46 0.91 3d6fA1 LYS 203 HG3 -0.04 -0.00 -0.10 -0.04 1.46 1.28 3d6fA1 LYS 203 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 3d6fA1 LYS 203 HD3 -0.02 0.10 0.04 -0.04 1.68 1.77 3d6fA1 LYS 203 HE2 -0.00 -0.00 -0.10 -0.04 2.99 2.84 3d6fA1 LYS 203 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 3d6fA1 LYS 204 H -0.04 0.24 0.18 -0.55 8.42 8.25 3d6fA1 LYS 204 HA -0.06 0.35 1.14 -0.75 4.32 4.99 3d6fA1 LYS 204 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 3d6fA1 LYS 204 HB3 -0.07 -0.07 0.08 -0.04 1.79 1.70 3d6fA1 LYS 204 HG2 -0.06 0.08 -0.05 -0.04 1.46 1.39 3d6fA1 LYS 204 HG3 -0.05 -0.01 -0.30 -0.04 1.46 1.06 3d6fA1 LYS 204 HD2 -0.05 -0.06 -0.02 -0.04 1.69 1.53 3d6fA1 LYS 204 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.52 3d6fA1 LYS 204 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.91 3d6fA1 LYS 204 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 3d6fA1 ASN 205 H -0.11 0.37 0.37 -0.55 8.53 8.61 3d6fA1 ASN 205 HA -0.20 -0.05 0.49 -0.75 4.76 4.25 3d6fA1 ASN 205 HB2 -0.08 0.14 0.01 -0.04 2.88 2.90 3d6fA1 ASN 205 HB3 -0.13 0.09 0.21 -0.04 2.79 2.91 3d6fA1 ASN 205 HD21 -0.08 -0.04 0.07 -0.04 7.03 6.94 3d6fA1 ASN 205 HD22 -0.07 0.11 -0.02 -0.04 7.74 7.73 3d6fA1 LEU 206 H -0.06 0.14 0.05 -0.55 8.37 7.95 3d6fA1 LEU 206 HA -0.02 0.23 0.93 -0.75 4.35 4.74 3d6fA1 LEU 206 HB2 0.01 -0.00 -0.10 -0.04 1.64 1.51 3d6fA1 LEU 206 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 3d6fA1 LEU 206 HG -0.03 -0.04 -0.55 -0.04 1.64 0.98 3d6fA1 LEU 206 HD13 -0.00 0.01 -0.25 -0.04 0.93 0.65 3d6fA1 LEU 206 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.76 3d6fA1 THR 207 H 0.01 0.21 0.19 -0.55 8.28 8.15 3d6fA1 THR 207 HA 0.05 -0.05 0.77 -0.75 4.39 4.41 3d6fA1 THR 207 HB 0.04 0.00 0.18 -0.04 4.32 4.50 3d6fA1 THR 207 HG23 0.03 0.05 0.08 -0.04 1.22 1.34 3d6fA1 ALA 208 H 0.06 0.16 0.08 -0.55 8.40 8.16 3d6fA1 ALA 208 HA 0.05 0.15 0.33 -0.75 4.34 4.12 3d6fA1 ALA 208 HB3 0.04 0.05 -0.25 -0.04 1.41 1.21 3d6fA1 SER 209 H 0.04 0.04 -0.19 -0.55 8.46 7.81 3d6fA1 SER 209 HA 0.03 0.17 0.49 -0.75 4.49 4.42 3d6fA1 SER 209 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 3d6fA1 SER 209 HB3 0.03 -0.05 0.02 -0.04 3.93 3.89 3d6fA1 ASP 210 H 0.03 -0.04 -0.26 -0.55 8.40 7.58 3d6fA1 ASP 210 HA 0.02 0.13 0.47 -0.75 4.63 4.49 3d6fA1 ASP 210 HB2 0.02 -0.03 0.15 -0.04 2.71 2.81 3d6fA1 ASP 210 HB3 0.01 0.11 0.01 -0.04 2.70 2.79 3d6fA1 MET 211 H 0.05 0.49 -0.24 -0.55 8.47 8.22 3d6fA1 MET 211 HA 0.07 0.06 0.38 -0.75 4.52 4.28 3d6fA1 MET 211 HB2 0.07 0.05 0.05 -0.04 2.15 2.28 3d6fA1 MET 211 HB3 0.15 0.03 -0.09 -0.04 2.03 2.08 3d6fA1 MET 211 HG2 0.10 -0.00 -0.10 -0.04 2.63 2.58 3d6fA1 MET 211 HG3 0.07 0.05 -0.19 -0.04 2.56 2.44 3d6fA1 MET 211 HE3 0.07 0.02 -0.41 -0.04 2.10 1.74 3d6fA1 THR 212 H 0.05 0.38 -0.27 -0.55 8.28 7.89 3d6fA1 THR 212 HA 0.06 0.06 0.41 -0.75 4.39 4.16 3d6fA1 THR 212 HB 0.04 0.09 0.15 -0.04 4.32 4.56 3d6fA1 THR 212 HG23 0.04 0.00 -0.09 -0.04 1.22 1.13 3d6fA1 THR 213 H 0.04 0.46 -0.15 -0.55 8.28 8.09 3d6fA1 THR 213 HA 0.04 0.06 0.44 -0.75 4.39 4.17 3d6fA1 THR 213 HB 0.03 0.06 0.15 -0.04 4.32 4.51 3d6fA1 THR 213 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 3d6fA1 GLU 214 H 0.05 0.50 -0.21 -0.55 8.60 8.39 3d6fA1 GLU 214 HA 0.06 0.03 0.40 -0.75 4.29 4.03 3d6fA1 GLU 214 HB2 0.03 0.14 0.11 -0.04 2.09 2.33 3d6fA1 GLU 214 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 3d6fA1 GLU 214 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.18 3d6fA1 GLU 214 HG3 0.01 0.01 -0.06 -0.04 2.34 2.27 3d6fA1 LEU 215 H 0.09 0.50 -0.20 -0.55 8.37 8.21 3d6fA1 LEU 215 HA 0.14 0.03 0.44 -0.75 4.35 4.21 3d6fA1 LEU 215 HB2 0.13 0.20 0.14 -0.04 1.64 2.07 3d6fA1 LEU 215 HB3 0.11 0.06 -0.03 -0.04 1.64 1.74 3d6fA1 LEU 215 HG 0.14 0.07 -0.07 -0.04 1.64 1.74 3d6fA1 LEU 215 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.98 3d6fA1 LEU 215 HD23 0.16 -0.03 -0.11 -0.04 0.89 0.87 3d6fA1 GLU 216 H 0.10 0.42 -0.23 -0.55 8.60 8.34 3d6fA1 GLU 216 HA 0.17 0.13 0.49 -0.75 4.29 4.32 3d6fA1 GLU 216 HB2 0.08 0.14 0.17 -0.04 2.09 2.44 3d6fA1 GLU 216 HB3 0.05 0.02 0.06 -0.04 1.99 2.09 3d6fA1 GLU 216 HG2 0.11 0.01 -0.01 -0.04 2.34 2.42 3d6fA1 GLU 216 HG3 0.14 0.04 0.06 -0.04 2.34 2.54 3d6fA1 ALA 217 H 0.10 0.48 -0.12 -0.55 8.40 8.31 3d6fA1 ALA 217 HA 0.06 0.04 0.46 -0.75 4.34 4.14 3d6fA1 ALA 217 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3d6fA1 PHE 218 H 0.27 0.46 -0.23 -0.55 8.34 8.29 3d6fA1 PHE 218 HA 0.10 -0.02 0.40 -0.75 4.62 4.35 3d6fA1 PHE 218 HB2 0.06 0.02 0.10 -0.04 3.15 3.29 3d6fA1 PHE 218 HB3 0.08 0.12 0.10 -0.04 3.06 3.32 3d6fA1 PHE 218 HD2 0.06 0.02 -0.10 -0.04 7.28 7.21 3d6fA1 PHE 218 HE2 0.06 0.02 -0.17 -0.04 7.38 7.25 3d6fA1 PHE 218 HZ 0.18 0.06 -0.40 -0.04 7.32 7.13 3d6fA1 ALA 219 H 0.23 0.44 -0.23 -0.55 8.40 8.30 3d6fA1 ALA 219 HA -0.05 0.01 0.46 -0.75 4.34 4.00 3d6fA1 ALA 219 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 3d6fA1 HIS 220 H 0.22 0.25 -0.54 -0.55 8.41 7.79 3d6fA1 HIS 220 HA 0.02 0.11 0.66 -0.75 4.63 4.67 3d6fA1 HIS 220 HB2 0.03 0.09 0.15 -0.04 3.26 3.48 3d6fA1 HIS 220 HB3 0.01 -0.12 0.12 -0.04 3.20 3.17 3d6fA1 HIS 220 HD2 0.01 -0.07 0.03 -0.04 6.97 6.91 3d6fA1 HIS 220 HE1 0.03 -0.06 0.01 -0.04 7.75 7.68 3d6fA1 ARG 221 H 0.02 0.36 -0.35 -0.55 8.46 7.95 3d6fA1 ARG 221 HA -0.03 0.05 0.44 -0.75 4.34 4.05 3d6fA1 ARG 221 HB2 -0.50 0.13 0.16 -0.04 1.90 1.65 3d6fA1 ARG 221 HB3 -0.28 -0.18 0.06 -0.04 1.80 1.36 3d6fA1 ARG 221 HG2 -0.04 0.23 0.13 -0.04 1.67 1.96 3d6fA1 ARG 221 HG3 -0.22 -0.05 0.08 -0.04 1.67 1.45 3d6fA1 ARG 221 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 3d6fA1 ARG 221 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 3d6fA1 PRO 222 HA -0.02 0.13 0.44 -0.51 4.44 4.47 3d6fA1 PRO 222 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 3d6fA1 PRO 222 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 3d6fA1 PRO 222 HG2 -0.05 0.01 0.08 -0.04 2.03 2.02 3d6fA1 PRO 222 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 3d6fA1 PRO 222 HD2 -0.06 0.04 0.25 -0.04 3.68 3.87 3d6fA1 PRO 222 HD3 -0.01 0.22 0.26 -0.04 3.65 4.08 3d6fA1 GLU 223 H -0.17 0.08 -0.31 -0.55 8.60 7.66 3d6fA1 GLU 223 HA -0.08 0.06 0.38 -0.75 4.29 3.90 3d6fA1 GLU 223 HB2 -0.27 -0.02 -0.01 -0.04 2.09 1.75 3d6fA1 GLU 223 HB3 -0.12 0.28 0.03 -0.04 1.99 2.14 3d6fA1 GLU 223 HG2 -0.07 0.04 -0.02 -0.04 2.34 2.25 3d6fA1 GLU 223 HG3 -0.07 -0.03 -0.01 -0.04 2.34 2.19 3d6fA1 HIS 224 H -0.26 0.27 -0.30 -0.55 8.41 7.57 3d6fA1 HIS 224 HA -0.05 0.04 0.35 -0.75 4.63 4.22 3d6fA1 HIS 224 HB2 -0.10 0.09 -0.03 -0.04 3.26 3.18 3d6fA1 HIS 224 HB3 -0.08 0.04 -0.20 -0.04 3.20 2.92 3d6fA1 HIS 224 HD2 -0.26 0.11 0.02 -0.04 6.97 6.79 3d6fA1 HIS 224 HE1 -0.43 -0.05 -0.05 -0.04 7.75 7.17 3d6fA1 LYS 225 H 0.02 0.20 -0.34 -0.55 8.42 7.75 3d6fA1 LYS 225 HA 0.02 0.14 0.48 -0.75 4.32 4.21 3d6fA1 LYS 225 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 3d6fA1 LYS 225 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 3d6fA1 LYS 225 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 3d6fA1 LYS 225 HG3 0.00 0.00 0.08 -0.04 1.46 1.51 3d6fA1 LYS 225 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 3d6fA1 LYS 225 HD3 -0.00 -0.06 0.00 -0.04 1.68 1.59 3d6fA1 LYS 225 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3d6fA1 LYS 225 HE3 -0.00 0.05 0.04 -0.04 2.99 3.03 3d6fA1 THR 226 H -0.01 0.25 -0.27 -0.55 8.28 7.70 3d6fA1 THR 226 HA 0.00 0.17 0.85 -0.75 4.39 4.66 3d6fA1 THR 226 HB -0.01 -0.02 0.23 -0.04 4.32 4.48 3d6fA1 THR 226 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.10 3d6fA1 SER 227 H 0.03 0.55 -0.44 -0.55 8.46 8.05 3d6fA1 SER 227 HA 0.01 -0.05 0.77 -0.75 4.49 4.46 3d6fA1 SER 227 HB2 0.03 0.31 -0.15 -0.04 3.95 4.10 3d6fA1 SER 227 HB3 0.10 0.12 0.11 -0.04 3.93 4.22 3d6fA1 ASP 228 H 0.04 0.06 0.17 -0.55 8.40 8.11 3d6fA1 ASP 228 HA 0.05 0.30 0.91 -0.75 4.63 5.14 3d6fA1 ASP 228 HB2 0.07 0.24 0.23 -0.04 2.71 3.22 3d6fA1 ASP 228 HB3 0.05 -0.10 0.04 -0.04 2.70 2.64 3d6fA1 SER 229 H 0.11 0.15 0.11 -0.55 8.46 8.29 3d6fA1 SER 229 HA -0.00 0.22 0.54 -0.75 4.49 4.50 3d6fA1 SER 229 HB2 0.09 -0.00 0.09 -0.04 3.95 4.08 3d6fA1 SER 229 HB3 0.03 0.14 -0.09 -0.04 3.93 3.98 3d6fA1 THR 230 H -0.03 0.62 0.35 -0.55 8.28 8.67 3d6fA1 THR 230 HA 0.33 0.19 0.60 -0.75 4.39 4.76 3d6fA1 THR 230 HB 0.15 0.06 -0.12 -0.04 4.32 4.37 3d6fA1 THR 230 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 3d6fA1 PHE 231 H 0.15 0.33 0.30 -0.55 8.34 8.58 3d6fA1 PHE 231 HA -0.14 0.25 0.97 -0.75 4.62 4.95 3d6fA1 PHE 231 HB2 -0.40 -0.03 0.09 -0.04 3.15 2.77 3d6fA1 PHE 231 HB3 -0.22 -0.02 -0.06 -0.04 3.06 2.72 3d6fA1 PHE 231 HD2 -0.59 -0.02 -0.19 -0.04 7.28 6.43 3d6fA1 PHE 231 HE2 -0.08 0.00 -0.10 -0.04 7.38 7.16 3d6fA1 PHE 231 HZ -0.05 -0.00 -0.07 -0.04 7.32 7.16 3d6fA1 LEU 232 H -0.06 0.86 0.36 -0.55 8.37 8.98 3d6fA1 LEU 232 HA -0.25 0.21 1.02 -0.75 4.35 4.57 3d6fA1 LEU 232 HB2 0.00 -0.04 0.11 -0.04 1.64 1.68 3d6fA1 LEU 232 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 3d6fA1 LEU 232 HG 0.03 -0.02 -0.10 -0.04 1.64 1.51 3d6fA1 LEU 232 HD13 -0.39 0.01 -0.02 -0.04 0.93 0.49 3d6fA1 LEU 232 HD23 0.01 -0.01 -0.32 -0.04 0.89 0.53 3d6fA1 VAL 233 H -0.34 0.82 0.40 -0.55 8.24 8.58 3d6fA1 VAL 233 HA -0.03 0.25 1.15 -0.75 4.13 4.75 3d6fA1 VAL 233 HB -0.15 -0.08 0.15 -0.04 2.12 2.00 3d6fA1 VAL 233 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 3d6fA1 VAL 233 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.68 3d6fA1 PHE 234 H 0.16 0.82 0.43 -0.55 8.34 9.20 3d6fA1 PHE 234 HA -0.04 0.28 1.09 -0.75 4.62 5.20 3d6fA1 PHE 234 HB2 -0.02 -0.01 0.14 -0.04 3.15 3.22 3d6fA1 PHE 234 HB3 -0.01 -0.03 -0.00 -0.04 3.06 2.97 3d6fA1 PHE 234 HD2 -0.04 0.04 -0.13 -0.04 7.28 7.11 3d6fA1 PHE 234 HE2 -0.07 0.00 -0.14 -0.04 7.38 7.13 3d6fA1 PHE 234 HZ -0.07 0.04 -0.11 -0.04 7.32 7.14 3d6fA1 MET 235 H 0.06 0.62 0.38 -0.55 8.47 8.98 3d6fA1 MET 235 HA 0.05 0.34 1.08 -0.75 4.52 5.24 3d6fA1 MET 235 HB2 -0.00 -0.10 0.16 -0.04 2.15 2.17 3d6fA1 MET 235 HB3 0.00 0.01 0.07 -0.04 2.03 2.08 3d6fA1 MET 235 HG2 0.01 0.06 -0.14 -0.04 2.63 2.52 3d6fA1 MET 235 HG3 -0.01 -0.04 -0.47 -0.04 2.56 1.99 3d6fA1 MET 235 HE3 -0.04 0.01 -0.22 -0.04 2.10 1.80 3d6fA1 SER 236 H 0.04 0.74 0.38 -0.55 8.46 9.08 3d6fA1 SER 236 HA 0.12 0.15 0.70 -0.75 4.49 4.71 3d6fA1 SER 236 HB2 0.14 -0.04 -0.20 -0.04 3.95 3.81 3d6fA1 SER 236 HB3 0.11 0.02 0.01 -0.04 3.93 4.03 3d6fA1 HIS 237 H 0.09 0.13 0.20 -0.55 8.41 8.28 3d6fA1 HIS 237 HA -0.07 0.08 0.79 -0.75 4.63 4.67 3d6fA1 HIS 237 HB2 -0.45 0.00 0.11 -0.04 3.26 2.89 3d6fA1 HIS 237 HB3 -0.23 0.00 0.03 -0.04 3.20 2.96 3d6fA1 HIS 237 HD2 -1.52 -0.02 -0.06 -0.04 6.97 5.32 3d6fA1 HIS 237 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.59 3d6fA1 GLY 238 H 0.04 0.18 0.27 -0.55 8.43 8.37 3d6fA1 GLY 238 HA2 -0.05 0.06 0.96 -0.51 4.01 4.48 3d6fA1 GLY 238 HA3 -0.01 0.28 0.35 -0.51 4.01 4.12 3d6fA1 ILE 239 H -0.07 0.46 0.19 -0.55 8.25 8.27 3d6fA1 ILE 239 HA -0.03 0.16 0.60 -0.75 4.18 4.15 3d6fA1 ILE 239 HB -0.02 -0.11 0.10 -0.04 1.89 1.82 3d6fA1 ILE 239 HG12 -0.15 0.05 -0.16 -0.04 1.49 1.19 3d6fA1 ILE 239 HG13 -0.05 -0.22 -0.22 -0.04 1.21 0.68 3d6fA1 ILE 239 HG23 -0.05 0.02 -0.20 -0.04 0.93 0.66 3d6fA1 ILE 239 HD13 0.03 0.02 -0.12 -0.04 0.88 0.77 3d6fA1 GLN 240 H -0.01 0.10 0.00 -0.55 8.47 8.01 3d6fA1 GLN 240 HA -0.02 0.38 0.29 -0.75 4.36 4.27 3d6fA1 GLN 240 HB2 -0.01 -0.09 0.16 -0.04 2.15 2.17 3d6fA1 GLN 240 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 3d6fA1 GLN 240 HG2 -0.01 0.01 0.03 -0.04 2.40 2.39 3d6fA1 GLN 240 HG3 -0.01 0.17 0.17 -0.04 2.39 2.68 3d6fA1 GLN 240 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.96 3d6fA1 GLN 240 HE22 -0.01 0.04 0.08 -0.04 7.69 7.76 3d6fA1 GLU 241 H -0.02 -0.03 -0.27 -0.55 8.60 7.73 3d6fA1 GLU 241 HA -0.01 0.12 0.32 -0.75 4.29 3.96 3d6fA1 GLU 241 HB2 -0.01 -0.06 -0.07 -0.04 2.09 1.91 3d6fA1 GLU 241 HB3 -0.00 -0.00 -0.09 -0.04 1.99 1.85 3d6fA1 GLU 241 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 3d6fA1 GLU 241 HG3 -0.00 0.05 -0.03 -0.04 2.34 2.31 3d6fA1 GLY 242 H -0.04 0.19 -0.32 -0.55 8.43 7.72 3d6fA1 GLY 242 HA2 -0.04 0.07 0.24 -0.51 4.01 3.78 3d6fA1 GLY 242 HA3 -0.04 0.07 0.60 -0.51 4.01 4.13 3d6fA1 ILE 243 H -0.05 0.72 0.26 -0.55 8.25 8.63 3d6fA1 ILE 243 HA -0.03 0.20 0.73 -0.75 4.18 4.33 3d6fA1 ILE 243 HB -0.06 -0.07 0.10 -0.04 1.89 1.83 3d6fA1 ILE 243 HG12 -0.03 0.09 -0.15 -0.04 1.49 1.36 3d6fA1 ILE 243 HG13 -0.07 -0.11 -0.11 -0.04 1.21 0.87 3d6fA1 ILE 243 HG23 0.06 0.04 -0.16 -0.04 0.93 0.83 3d6fA1 ILE 243 HD13 -0.25 -0.00 -0.12 -0.04 0.88 0.46 3d6fA1 CYS 244 H -0.01 0.68 0.32 -0.55 8.50 8.94 3d6fA1 CYS 244 HA -0.09 0.09 0.60 -0.75 4.58 4.43 3d6fA1 CYS 244 HB2 0.03 -0.00 0.10 -0.04 2.97 3.05 3d6fA1 CYS 244 HB3 -0.06 0.04 0.02 -0.04 2.97 2.93 3d6fA1 GLY 245 H 0.11 0.75 0.41 -0.55 8.43 9.15 3d6fA1 GLY 245 HA2 0.12 0.31 0.75 -0.51 4.01 4.68 3d6fA1 GLY 245 HA3 0.11 -0.29 0.42 -0.51 4.01 3.74 3d6fA1 LYS 246 H 0.05 0.39 -0.00 -0.55 8.42 8.30 3d6fA1 LYS 246 HA 0.05 0.12 0.29 -0.75 4.32 4.03 3d6fA1 LYS 246 HB2 -0.09 0.14 0.09 -0.04 1.87 1.97 3d6fA1 LYS 246 HB3 -0.13 -0.03 -0.14 -0.04 1.79 1.45 3d6fA1 LYS 246 HG2 0.01 -0.19 -0.30 -0.04 1.46 0.94 3d6fA1 LYS 246 HG3 0.03 0.01 -0.21 -0.04 1.46 1.25 3d6fA1 LYS 246 HD2 -0.05 0.28 -0.15 -0.04 1.69 1.73 3d6fA1 LYS 246 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 3d6fA1 LYS 246 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.86 3d6fA1 LYS 246 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.98 3d6fA1 LYS 247 H 0.12 -0.04 -0.27 -0.55 8.42 7.67 3d6fA1 LYS 247 HA 0.10 0.15 0.66 -0.75 4.32 4.47 3d6fA1 LYS 247 HB2 0.07 -0.10 0.04 -0.04 1.87 1.84 3d6fA1 LYS 247 HB3 0.05 0.09 0.12 -0.04 1.79 2.01 3d6fA1 LYS 247 HG2 0.04 0.09 -0.03 -0.04 1.46 1.52 3d6fA1 LYS 247 HG3 0.04 -0.11 -0.07 -0.04 1.46 1.28 3d6fA1 LYS 247 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 3d6fA1 LYS 247 HD3 0.03 0.07 0.01 -0.04 1.68 1.74 3d6fA1 LYS 247 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3d6fA1 LYS 247 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 3d6fA1 HIS 248 H 0.28 0.36 -0.33 -0.55 8.41 8.17 3d6fA1 HIS 248 HA 0.04 0.06 0.33 -0.75 4.63 4.31 3d6fA1 HIS 248 HB2 0.08 -0.01 0.21 -0.04 3.26 3.50 3d6fA1 HIS 248 HB3 0.07 0.08 0.08 -0.04 3.20 3.39 3d6fA1 HIS 248 HD2 -0.07 0.00 -0.31 -0.04 6.97 6.55 3d6fA1 HIS 248 HE1 -0.01 0.02 -0.15 -0.04 7.75 7.57 3d6fA1 SER 249 H -0.44 0.52 0.18 -0.55 8.46 8.17 3d6fA1 SER 249 HA -0.26 0.13 0.37 -0.75 4.49 3.98 3d6fA1 SER 249 HB2 -0.10 -0.06 0.13 -0.04 3.95 3.88 3d6fA1 SER 249 HB3 -0.08 0.16 -0.03 -0.04 3.93 3.93 3d6fA1 GLU 250 H -0.15 0.20 0.06 -0.55 8.60 8.17 3d6fA1 GLU 250 HA -0.10 0.07 0.36 -0.75 4.29 3.87 3d6fA1 GLU 250 HB2 -0.05 0.00 0.09 -0.04 2.09 2.09 3d6fA1 GLU 250 HB3 -0.05 0.02 0.03 -0.04 1.99 1.94 3d6fA1 GLU 250 HG2 -0.02 0.05 -0.03 -0.04 2.34 2.29 3d6fA1 GLU 250 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.30 3d6fA1 GLN 251 H -0.09 -0.01 -0.20 -0.55 8.47 7.63 3d6fA1 GLN 251 HA -0.04 0.12 0.48 -0.75 4.36 4.17 3d6fA1 GLN 251 HB2 -0.05 -0.05 0.05 -0.04 2.15 2.06 3d6fA1 GLN 251 HB3 -0.03 0.05 -0.02 -0.04 2.02 1.99 3d6fA1 GLN 251 HG2 -0.02 0.05 0.01 -0.04 2.40 2.39 3d6fA1 GLN 251 HG3 -0.03 0.01 -0.02 -0.04 2.39 2.30 3d6fA1 GLN 251 HE21 -0.03 0.03 0.02 -0.04 6.97 6.95 3d6fA1 GLN 251 HE22 -0.02 0.04 0.01 -0.04 7.69 7.67 3d6fA1 VAL 252 H -0.09 -0.01 -0.23 -0.55 8.24 7.37 3d6fA1 VAL 252 HA -0.03 0.26 0.87 -0.75 4.13 4.47 3d6fA1 VAL 252 HB -0.03 -0.04 0.13 -0.04 2.12 2.14 3d6fA1 VAL 252 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 3d6fA1 VAL 252 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 3d6fA1 PRO 253 HA -0.05 0.02 0.44 -0.51 4.44 4.34 3d6fA1 PRO 253 HB2 0.08 -0.03 -0.05 -0.04 2.28 2.23 3d6fA1 PRO 253 HB3 0.17 -0.03 -0.02 -0.04 2.02 2.10 3d6fA1 PRO 253 HG2 0.03 0.02 0.02 -0.04 2.03 2.05 3d6fA1 PRO 253 HG3 0.01 0.14 -0.05 -0.04 2.03 2.09 3d6fA1 PRO 253 HD2 0.01 0.05 0.14 -0.04 3.68 3.84 3d6fA1 PRO 253 HD3 -0.02 0.41 -0.18 -0.04 3.65 3.82 3d6fA1 ASP 254 H 0.63 0.15 0.04 -0.55 8.40 8.67 3d6fA1 ASP 254 HA 0.10 0.19 0.71 -0.75 4.63 4.88 3d6fA1 ASP 254 HB2 0.11 0.24 -0.23 -0.04 2.71 2.78 3d6fA1 ASP 254 HB3 0.20 -0.05 0.14 -0.04 2.70 2.95 3d6fA1 ILE 255 H 0.07 0.30 -0.03 -0.55 8.25 8.04 3d6fA1 ILE 255 HA 0.00 0.36 0.89 -0.75 4.18 4.68 3d6fA1 ILE 255 HB 0.03 0.02 -0.11 -0.04 1.89 1.78 3d6fA1 ILE 255 HG12 0.12 -0.15 -0.38 -0.04 1.49 1.04 3d6fA1 ILE 255 HG13 0.02 0.02 -0.26 -0.04 1.21 0.95 3d6fA1 ILE 255 HG23 -0.02 -0.02 -0.58 -0.04 0.93 0.27 3d6fA1 ILE 255 HD13 -0.28 0.05 -0.40 -0.04 0.88 0.21 3d6fA1 LEU 256 H -0.01 0.81 0.26 -0.55 8.37 8.89 3d6fA1 LEU 256 HA -0.01 0.12 0.87 -0.75 4.35 4.57 3d6fA1 LEU 256 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 3d6fA1 LEU 256 HB3 -0.04 0.04 0.10 -0.04 1.64 1.69 3d6fA1 LEU 256 HG -0.13 0.07 -0.31 -0.04 1.64 1.22 3d6fA1 LEU 256 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 3d6fA1 LEU 256 HD23 -0.12 -0.00 -0.13 -0.04 0.89 0.59 3d6fA1 GLN 257 H -0.02 0.16 0.09 -0.55 8.47 8.15 3d6fA1 GLN 257 HA -0.04 0.23 0.76 -0.75 4.36 4.56 3d6fA1 GLN 257 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.15 3d6fA1 GLN 257 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.01 3d6fA1 GLN 257 HG2 -0.02 0.29 0.03 -0.04 2.40 2.66 3d6fA1 GLN 257 HG3 -0.01 -0.04 -0.10 -0.04 2.39 2.20 3d6fA1 GLN 257 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 3d6fA1 GLN 257 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 3d6fA1 LEU 258 H -0.04 0.28 0.21 -0.55 8.37 8.28 3d6fA1 LEU 258 HA -0.06 0.10 0.42 -0.75 4.35 4.06 3d6fA1 LEU 258 HB2 -0.01 0.07 0.12 -0.04 1.64 1.77 3d6fA1 LEU 258 HB3 -0.00 0.00 0.12 -0.04 1.64 1.72 3d6fA1 LEU 258 HG 0.19 -0.01 -0.16 -0.04 1.64 1.61 3d6fA1 LEU 258 HD13 0.18 -0.00 0.01 -0.04 0.93 1.08 3d6fA1 LEU 258 HD23 0.06 0.03 -0.01 -0.04 0.89 0.92 3d6fA1 ASN 259 H -0.00 0.11 -0.15 -0.55 8.53 7.94 3d6fA1 ASN 259 HA 0.02 0.11 0.37 -0.75 4.76 4.51 3d6fA1 ASN 259 HB2 -0.04 0.04 0.09 -0.04 2.88 2.93 3d6fA1 ASN 259 HB3 -0.01 -0.02 0.00 -0.04 2.79 2.72 3d6fA1 ASN 259 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.97 3d6fA1 ASN 259 HD22 -0.00 -0.02 -0.12 -0.04 7.74 7.56 3d6fA1 ALA 260 H 0.01 0.16 -0.39 -0.55 8.40 7.63 3d6fA1 ALA 260 HA 0.03 0.08 0.44 -0.75 4.34 4.13 3d6fA1 ALA 260 HB3 0.00 0.04 0.05 -0.04 1.41 1.47 3d6fA1 ILE 261 H -0.01 0.27 -0.19 -0.55 8.25 7.76 3d6fA1 ILE 261 HA -0.01 0.05 0.34 -0.75 4.18 3.81 3d6fA1 ILE 261 HB -0.08 0.14 0.11 -0.04 1.89 2.01 3d6fA1 ILE 261 HG12 -0.41 -0.00 -0.08 -0.04 1.49 0.96 3d6fA1 ILE 261 HG13 -0.22 0.01 -0.02 -0.04 1.21 0.94 3d6fA1 ILE 261 HG23 -0.09 0.01 -0.17 -0.04 0.93 0.64 3d6fA1 ILE 261 HD13 -0.75 -0.02 -0.10 -0.04 0.88 -0.03 3d6fA1 PHE 262 H 0.29 0.35 -0.14 -0.55 8.34 8.29 3d6fA1 PHE 262 HA -0.01 0.09 0.36 -0.75 4.62 4.31 3d6fA1 PHE 262 HB2 -0.02 0.04 0.12 -0.04 3.15 3.24 3d6fA1 PHE 262 HB3 -0.02 -0.01 -0.06 -0.04 3.06 2.94 3d6fA1 PHE 262 HD2 -0.03 0.12 -0.01 -0.04 7.28 7.31 3d6fA1 PHE 262 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.28 3d6fA1 PHE 262 HZ -0.03 0.01 0.00 -0.04 7.32 7.27 3d6fA1 ASN 263 H 0.14 0.47 -0.16 -0.55 8.53 8.43 3d6fA1 ASN 263 HA 0.07 -0.03 0.38 -0.75 4.76 4.43 3d6fA1 ASN 263 HB2 0.05 0.05 0.18 -0.04 2.88 3.12 3d6fA1 ASN 263 HB3 0.04 -0.03 -0.01 -0.04 2.79 2.75 3d6fA1 ASN 263 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 3d6fA1 ASN 263 HD22 0.03 -0.04 -0.04 -0.04 7.74 7.64 3d6fA1 MET 264 H 0.05 0.53 -0.23 -0.55 8.47 8.27 3d6fA1 MET 264 HA 0.05 0.01 0.36 -0.75 4.52 4.19 3d6fA1 MET 264 HB2 0.06 0.08 0.06 -0.04 2.15 2.31 3d6fA1 MET 264 HB3 0.08 0.03 -0.09 -0.04 2.03 2.00 3d6fA1 MET 264 HG2 0.06 -0.01 -0.01 -0.04 2.63 2.63 3d6fA1 MET 264 HG3 0.05 -0.01 0.00 -0.04 2.56 2.56 3d6fA1 MET 264 HE3 0.04 -0.01 -0.20 -0.04 2.10 1.89 3d6fA1 LEU 265 H 0.02 0.29 -0.45 -0.55 8.37 7.68 3d6fA1 LEU 265 HA -0.01 0.21 0.77 -0.75 4.35 4.57 3d6fA1 LEU 265 HB2 -0.06 0.07 0.03 -0.04 1.64 1.64 3d6fA1 LEU 265 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.56 3d6fA1 LEU 265 HG -0.00 -0.09 -0.11 -0.04 1.64 1.40 3d6fA1 LEU 265 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 3d6fA1 LEU 265 HD23 0.09 0.03 -0.23 -0.04 0.89 0.74 3d6fA1 ASN 266 H 0.02 0.21 -0.23 -0.55 8.53 7.98 3d6fA1 ASN 266 HA 0.01 0.16 0.43 -0.75 4.76 4.61 3d6fA1 ASN 266 HB2 0.04 -0.15 0.17 -0.04 2.88 2.89 3d6fA1 ASN 266 HB3 0.07 0.15 0.07 -0.04 2.79 3.03 3d6fA1 ASN 266 HD21 0.03 -0.02 0.06 -0.04 7.03 7.06 3d6fA1 ASN 266 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 3d6fA1 THR 267 H 0.01 0.10 0.10 -0.55 8.28 7.94 3d6fA1 THR 267 HA -0.01 0.24 0.12 -0.75 4.39 3.99 3d6fA1 THR 267 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 3d6fA1 THR 267 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 3d6fA1 LYS 268 H 0.01 -0.02 -0.26 -0.55 8.42 7.59 3d6fA1 LYS 268 HA -0.00 0.10 0.46 -0.75 4.32 4.12 3d6fA1 LYS 268 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 3d6fA1 LYS 268 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 3d6fA1 LYS 268 HG2 0.01 0.04 -0.10 -0.04 1.46 1.36 3d6fA1 LYS 268 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 3d6fA1 LYS 268 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3d6fA1 LYS 268 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3d6fA1 LYS 268 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3d6fA1 LYS 268 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 3d6fA1 ASN 269 H -0.00 0.04 -0.23 -0.55 8.53 7.79 3d6fA1 ASN 269 HA -0.01 0.08 0.49 -0.75 4.76 4.56 3d6fA1 ASN 269 HB2 0.01 0.11 -0.01 -0.04 2.88 2.95 3d6fA1 ASN 269 HB3 0.02 0.04 0.09 -0.04 2.79 2.90 3d6fA1 ASN 269 HD21 0.03 -0.13 -0.06 -0.04 7.03 6.82 3d6fA1 ASN 269 HD22 0.03 0.56 0.05 -0.04 7.74 8.35 3d6fA1 CYS 270 H -0.03 0.46 -0.44 -0.55 8.50 7.94 3d6fA1 CYS 270 HA -0.11 0.18 0.62 -0.75 4.58 4.51 3d6fA1 CYS 270 HB2 -0.06 0.11 -0.04 -0.04 2.97 2.94 3d6fA1 CYS 270 HB3 -0.07 0.17 -0.03 -0.04 2.97 2.99 3d6fA1 PRO 271 HA -0.03 0.06 0.49 -0.51 4.44 4.45 3d6fA1 PRO 271 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.18 3d6fA1 PRO 271 HB3 -0.02 0.07 0.14 -0.04 2.02 2.16 3d6fA1 PRO 271 HG2 -0.05 -0.01 0.02 -0.04 2.03 1.94 3d6fA1 PRO 271 HG3 -0.04 0.01 0.03 -0.04 2.03 1.99 3d6fA1 PRO 271 HD2 -0.11 0.18 -0.10 -0.04 3.68 3.62 3d6fA1 PRO 271 HD3 -0.06 0.28 -0.28 -0.04 3.65 3.55 3d6fA1 SER 272 H -0.06 0.17 -0.35 -0.55 8.46 7.68 3d6fA1 SER 272 HA -0.01 0.07 0.40 -0.75 4.49 4.19 3d6fA1 SER 272 HB2 -0.02 0.09 -0.05 -0.04 3.95 3.94 3d6fA1 SER 272 HB3 0.04 -0.04 -0.24 -0.04 3.93 3.65 3d6fA1 LEU 273 H -0.08 0.36 -0.42 -0.55 8.37 7.69 3d6fA1 LEU 273 HA -0.05 0.27 0.72 -0.75 4.35 4.54 3d6fA1 LEU 273 HB2 -0.14 0.14 0.01 -0.04 1.64 1.61 3d6fA1 LEU 273 HB3 -0.11 -0.02 0.04 -0.04 1.64 1.51 3d6fA1 LEU 273 HG -0.38 -0.07 -0.23 -0.04 1.64 0.92 3d6fA1 LEU 273 HD13 -0.44 -0.01 -0.08 -0.04 0.93 0.36 3d6fA1 LEU 273 HD23 -0.06 0.04 -0.19 -0.04 0.89 0.63 3d6fA1 LYS 274 H -0.02 0.33 -0.38 -0.55 8.42 7.80 3d6fA1 LYS 274 HA -0.00 -0.11 0.49 -0.75 4.32 3.94 3d6fA1 LYS 274 HB2 -0.00 0.03 0.19 -0.04 1.87 2.04 3d6fA1 LYS 274 HB3 0.00 0.11 0.12 -0.04 1.79 1.97 3d6fA1 LYS 274 HG2 0.02 0.01 -0.19 -0.04 1.46 1.26 3d6fA1 LYS 274 HG3 0.01 -0.11 0.05 -0.04 1.46 1.37 3d6fA1 LYS 274 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 3d6fA1 LYS 274 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 3d6fA1 LYS 274 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 3d6fA1 LYS 274 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 3d6fA1 ASP 275 H 0.03 0.03 0.18 -0.55 8.40 8.10 3d6fA1 ASP 275 HA 0.10 -0.08 0.31 -0.75 4.63 4.20 3d6fA1 ASP 275 HB2 0.06 0.28 -0.08 -0.04 2.71 2.93 3d6fA1 ASP 275 HB3 0.10 -0.03 0.18 -0.04 2.70 2.92 3d6fA1 LYS 276 H -0.00 0.43 -0.41 -0.55 8.42 7.88 3d6fA1 LYS 276 HA -0.05 0.21 0.89 -0.75 4.32 4.62 3d6fA1 LYS 276 HB2 -0.04 0.01 -0.12 -0.04 1.87 1.68 3d6fA1 LYS 276 HB3 -0.03 0.02 -0.34 -0.04 1.79 1.40 3d6fA1 LYS 276 HG2 0.03 0.02 -0.09 -0.04 1.46 1.38 3d6fA1 LYS 276 HG3 0.03 0.03 -0.38 -0.04 1.46 1.10 3d6fA1 LYS 276 HD2 -0.00 -0.10 -0.03 -0.04 1.69 1.52 3d6fA1 LYS 276 HD3 0.03 -0.07 -0.21 -0.04 1.68 1.38 3d6fA1 LYS 276 HE2 0.03 -0.12 0.07 -0.04 2.99 2.93 3d6fA1 LYS 276 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 3d6fA1 PRO 277 HA -0.35 -0.04 0.43 -0.51 4.44 3.97 3d6fA1 PRO 277 HB2 -0.30 -0.04 0.09 -0.04 2.28 2.00 3d6fA1 PRO 277 HB3 -0.45 -0.03 0.07 -0.04 2.02 1.57 3d6fA1 PRO 277 HG2 -0.39 0.03 0.11 -0.04 2.03 1.74 3d6fA1 PRO 277 HG3 -1.86 -0.02 0.11 -0.04 2.03 0.22 3d6fA1 PRO 277 HD2 -0.20 0.43 0.45 -0.04 3.68 4.32 3d6fA1 PRO 277 HD3 -0.47 0.20 0.34 -0.04 3.65 3.67 3d6fA1 LYS 278 H -0.18 0.14 0.17 -0.55 8.42 8.00 3d6fA1 LYS 278 HA -0.19 0.20 0.90 -0.75 4.32 4.49 3d6fA1 LYS 278 HB2 -0.14 -0.08 0.16 -0.04 1.87 1.77 3d6fA1 LYS 278 HB3 -0.15 -0.05 -0.03 -0.04 1.79 1.52 3d6fA1 LYS 278 HG2 -0.11 -0.02 -0.09 -0.04 1.46 1.21 3d6fA1 LYS 278 HG3 -0.11 0.23 -0.30 -0.04 1.46 1.23 3d6fA1 LYS 278 HD2 -0.09 -0.09 -0.04 -0.04 1.69 1.42 3d6fA1 LYS 278 HD3 -0.09 0.10 -0.02 -0.04 1.68 1.63 3d6fA1 LYS 278 HE2 -0.06 -0.15 0.02 -0.04 2.99 2.76 3d6fA1 LYS 278 HE3 -0.03 -0.11 -0.04 -0.04 2.99 2.77 3d6fA1 VAL 279 H -0.44 0.73 0.25 -0.55 8.24 8.24 3d6fA1 VAL 279 HA -0.25 0.10 0.81 -0.75 4.13 4.03 3d6fA1 VAL 279 HB -1.36 -0.01 0.20 -0.04 2.12 0.91 3d6fA1 VAL 279 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 3d6fA1 VAL 279 HG23 -0.57 0.02 -0.09 -0.04 0.95 0.27 3d6fA1 ILE 280 H -0.13 0.21 0.19 -0.55 8.25 7.97 3d6fA1 ILE 280 HA -0.02 0.28 1.00 -0.75 4.18 4.68 3d6fA1 ILE 280 HB -0.13 -0.03 0.11 -0.04 1.89 1.81 3d6fA1 ILE 280 HG12 -0.13 0.02 -0.16 -0.04 1.49 1.17 3d6fA1 ILE 280 HG13 -0.25 0.00 -0.38 -0.04 1.21 0.54 3d6fA1 ILE 280 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.73 3d6fA1 ILE 280 HD13 -0.85 -0.00 -0.12 -0.04 0.88 -0.14 3d6fA1 ILE 281 H 0.07 0.85 0.43 -0.55 8.25 9.04 3d6fA1 ILE 281 HA 0.05 0.14 0.93 -0.75 4.18 4.55 3d6fA1 ILE 281 HB 0.05 -0.02 0.15 -0.04 1.89 2.03 3d6fA1 ILE 281 HG12 0.07 0.02 -0.08 -0.04 1.49 1.45 3d6fA1 ILE 281 HG13 0.07 -0.04 -0.47 -0.04 1.21 0.73 3d6fA1 ILE 281 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.77 3d6fA1 ILE 281 HD13 0.18 0.00 -0.11 -0.04 0.88 0.91 3d6fA1 ILE 282 H 0.05 0.23 0.12 -0.55 8.25 8.10 3d6fA1 ILE 282 HA 0.12 0.31 1.16 -0.75 4.18 5.02 3d6fA1 ILE 282 HB 0.03 -0.00 0.08 -0.04 1.89 1.96 3d6fA1 ILE 282 HG12 0.02 0.00 -0.15 -0.04 1.49 1.32 3d6fA1 ILE 282 HG13 0.09 -0.10 -0.65 -0.04 1.21 0.51 3d6fA1 ILE 282 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.66 3d6fA1 ILE 282 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 3d6fA1 GLN 283 H 0.06 0.68 0.34 -0.55 8.47 9.00 3d6fA1 GLN 283 HA 0.02 0.13 0.92 -0.75 4.36 4.68 3d6fA1 GLN 283 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 3d6fA1 GLN 283 HB3 0.02 -0.01 0.26 -0.04 2.02 2.25 3d6fA1 GLN 283 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.31 3d6fA1 GLN 283 HG3 0.01 -0.01 -0.17 -0.04 2.39 2.17 3d6fA1 GLN 283 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 3d6fA1 GLN 283 HE22 -0.00 -0.02 -0.13 -0.04 7.69 7.49 3d6fA1 ALA 284 H 0.01 0.35 0.10 -0.55 8.40 8.31 3d6fA1 ALA 284 HA 0.01 0.12 0.43 -0.75 4.34 4.15 3d6fA1 ALA 284 HB3 0.02 0.01 -0.14 -0.04 1.41 1.25 3d6fA1 CYS 285 H 0.02 0.03 0.20 -0.55 8.50 8.20 3d6fA1 CYS 285 HA 0.00 0.11 0.63 -0.75 4.58 4.57 3d6fA1 CYS 285 HB2 0.01 0.07 0.22 -0.04 2.97 3.23 3d6fA1 CYS 285 HB3 -0.00 0.06 0.17 -0.04 2.97 3.15 3d6fA1 ARG 286 H -0.01 0.17 0.08 -0.55 8.46 8.15 3d6fA1 ARG 286 HA -0.02 0.33 0.53 -0.75 4.34 4.44 3d6fA1 ARG 286 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.85 3d6fA1 ARG 286 HB3 -0.01 0.01 0.13 -0.04 1.80 1.88 3d6fA1 ARG 286 HG2 -0.01 0.06 -0.20 -0.04 1.67 1.48 3d6fA1 ARG 286 HG3 -0.00 0.06 -0.30 -0.04 1.67 1.38 3d6fA1 ARG 286 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 3d6fA1 ARG 286 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3d6fA1 GLY 287 H -0.01 0.28 -0.11 -0.55 8.43 8.05 3d6fA1 GLY 287 HA2 -0.01 -0.07 0.32 -0.51 4.01 3.73 3d6fA1 GLY 287 HA3 -0.01 0.12 0.52 -0.51 4.01 4.13 3d6fA1 ASP 288 H -0.01 0.12 0.17 -0.55 8.40 8.14 3d6fA1 ASP 288 HA -0.01 0.20 0.65 -0.75 4.63 4.72 3d6fA1 ASP 288 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.75 3d6fA1 ASP 288 HB3 -0.01 0.05 0.10 -0.04 2.70 2.80 3d6fA1 SER 289 H -0.01 -0.03 -0.08 -0.55 8.46 7.79 3d6fA1 SER 289 HA -0.01 0.15 0.37 -0.75 4.49 4.25 3d6fA1 SER 289 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 3d6fA1 SER 289 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.92 3d6fA1 PRO 290 HA -0.03 0.15 0.45 -0.51 4.44 4.51 3d6fA1 PRO 290 HB2 -0.07 -0.03 -0.02 -0.04 2.28 2.13 3d6fA1 PRO 290 HB3 -0.04 0.05 0.11 -0.04 2.02 2.11 3d6fA1 PRO 290 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 3d6fA1 PRO 290 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 3d6fA1 PRO 290 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 3d6fA1 PRO 290 HD3 -0.01 0.13 0.26 -0.04 3.65 3.99 3d6fA1 GLY 291 H -0.03 0.02 -0.28 -0.55 8.43 7.58 3d6fA1 GLY 291 HA2 -0.03 -0.02 0.20 -0.51 4.01 3.65 3d6fA1 GLY 291 HA3 -0.04 0.12 0.35 -0.51 4.01 3.94 3d6fA1 VAL 292 H -0.08 0.06 -0.11 -0.55 8.24 7.55 3d6fA1 VAL 292 HA -0.10 0.23 0.93 -0.75 4.13 4.43 3d6fA1 VAL 292 HB -0.33 0.03 -0.04 -0.04 2.12 1.74 3d6fA1 VAL 292 HG13 -0.14 0.04 -0.17 -0.04 0.97 0.66 3d6fA1 VAL 292 HG23 -0.22 -0.02 -0.17 -0.04 0.95 0.49 3d6fA1 VAL 293 H -0.12 0.32 0.18 -0.55 8.24 8.07 3d6fA1 VAL 293 HA -0.09 0.09 0.61 -0.75 4.13 3.99 3d6fA1 VAL 293 HB -0.01 0.02 -0.09 -0.04 2.12 2.00 3d6fA1 VAL 293 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 3d6fA1 VAL 293 HG23 0.08 0.05 0.07 -0.04 0.95 1.11 3d6fA1 TRP 294 H 0.22 0.12 0.13 -0.55 7.97 7.88 3d6fA1 TRP 294 HA 0.05 0.15 0.79 -0.75 4.62 4.85 3d6fA1 TRP 294 HB2 0.02 -0.02 0.07 -0.04 3.23 3.25 3d6fA1 TRP 294 HB3 -0.03 0.04 0.01 -0.04 3.23 3.21 3d6fA1 TRP 294 HD1 0.01 -0.01 0.01 -0.04 7.22 7.20 3d6fA1 TRP 294 HE1 -0.00 0.01 -0.04 -0.04 10.20 10.13 3d6fA1 TRP 294 HE3 -0.10 0.03 0.05 -0.04 7.59 7.53 3d6fA1 TRP 294 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.36 3d6fA1 TRP 294 HZ3 -0.06 0.01 0.00 -0.04 7.13 7.04 3d6fA1 TRP 294 HH2 -0.02 0.00 -0.02 -0.04 7.19 7.11 3d6fA1 PHE 295 H 0.11 0.28 0.22 -0.55 8.34 8.39 3d6fA1 PHE 295 HA 0.11 0.10 0.50 -0.75 4.62 4.58 3d6fA1 PHE 295 HB2 0.06 0.04 0.09 -0.04 3.15 3.29 3d6fA1 PHE 295 HB3 0.06 0.06 -0.12 -0.04 3.06 3.02 3d6fA1 PHE 295 HD2 0.04 0.11 -0.22 -0.04 7.28 7.17 3d6fA1 PHE 295 HE2 0.02 0.01 -0.08 -0.04 7.38 7.28 3d6fA1 PHE 295 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.26 3d6fA1 LYS 296 H 0.18 0.18 0.13 -0.55 8.42 8.35 3d6fA1 LYS 296 HA -0.09 0.16 0.96 -0.75 4.32 4.59 3d6fA1 LYS 296 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 3d6fA1 LYS 296 HB3 0.00 0.02 0.03 -0.04 1.79 1.79 3d6fA1 LYS 296 HG2 0.06 0.00 0.06 -0.04 1.46 1.54 3d6fA1 LYS 296 HG3 0.08 0.03 0.06 -0.04 1.46 1.59 3d6fA1 LYS 296 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 3d6fA1 LYS 296 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 3d6fA1 LYS 296 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3d6fA1 LYS 296 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3d6fA1 ASP 297 H -0.04 0.15 0.06 -0.55 8.40 8.02 3d6fA1 ASP 297 HA 0.18 0.20 0.49 -0.75 4.63 4.74 3d6fA1 ASP 297 HB2 0.06 0.03 0.07 -0.04 2.71 2.83 3d6fA1 ASP 297 HB3 0.09 0.04 0.02 -0.04 2.70 2.81