============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 8 0.840 -0.781 -7.544 7.227 -99.200 -91.000 TYR 12 0.840 -10.852 -19.154 6.036 -99.200 -91.000 PHE 14 1.000 -8.707 -22.778 8.436 -99.200 -91.000 TYR 41 0.840 -11.000 7.443 5.136 -99.200 -91.000 PHE 45 1.000 -10.080 -1.835 -2.001 -99.200 -91.000 PHE 54 1.000 -15.786 -4.630 6.058 -99.200 -91.000 HIS 59 0.900 -8.018 6.431 15.149 -99.200 -91.000 PHE 67 1.000 -5.679 3.545 11.071 -99.200 -91.000 PHE 71 1.000 -13.072 -2.617 9.101 -99.200 -91.000 PHE 73 1.000 -13.122 -8.112 3.483 -99.200 -91.000 TYR 77 0.840 -7.874 -21.977 2.894 -99.200 -91.000 TYR 90 0.840 -8.106 7.082 -0.061 -99.200 -91.000 PHE 92 1.000 -13.560 13.234 6.555 -99.200 -91.000 PHE 95 1.000 -16.115 23.388 0.461 -99.200 -91.000 HIS 98 0.900 -12.829 11.792 1.852 -99.200 -91.000 PHE 104 1.000 0.345 -3.144 2.999 -99.200 -91.000 PHE 113 1.000 -5.129 -17.164 5.253 -99.200 -91.000 HIS 115 0.900 -1.827 -18.251 16.184 -99.200 -91.000 TRP 120 1.040 5.851 -2.677 12.263 -99.200 -91.000 TRP6 120 1.020 4.605 -0.667 12.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bynA12 GLU 140 HA 0.00 -0.06 0.22 -0.75 4.29 3.69 1bynA12 GLU 140 HB2 0.01 0.04 -0.06 -0.04 2.09 2.03 1bynA12 GLU 140 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1bynA12 GLU 140 HG2 0.01 0.02 0.11 -0.04 2.34 2.43 1bynA12 GLU 140 HG3 0.01 -0.17 0.12 -0.04 2.34 2.26 1bynA12 LYS 141 H 0.00 0.13 0.06 -0.55 8.42 8.06 1bynA12 LYS 141 HA 0.02 0.14 0.74 -0.75 4.32 4.47 1bynA12 LYS 141 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.95 1bynA12 LYS 141 HB3 0.00 0.03 -0.00 -0.04 1.79 1.78 1bynA12 LYS 141 HG2 0.00 0.06 -0.11 -0.04 1.46 1.37 1bynA12 LYS 141 HG3 -0.00 -0.01 -0.07 -0.04 1.46 1.33 1bynA12 LYS 141 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1bynA12 LYS 141 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1bynA12 LYS 141 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1bynA12 LYS 141 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1bynA12 LEU 142 H 0.03 0.31 0.22 -0.55 8.37 8.39 1bynA12 LEU 142 HA 0.02 0.04 0.35 -0.75 4.35 4.00 1bynA12 LEU 142 HB2 0.03 -0.01 0.02 -0.04 1.64 1.64 1bynA12 LEU 142 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 1bynA12 LEU 142 HG 0.02 -0.08 -0.15 -0.04 1.64 1.39 1bynA12 LEU 142 HD13 0.00 0.03 0.01 -0.04 0.93 0.94 1bynA12 LEU 142 HD23 0.01 0.04 -0.22 -0.04 0.89 0.67 1bynA12 GLY 143 H 0.06 0.33 0.19 -0.55 8.43 8.46 1bynA12 GLY 143 HA2 0.04 0.22 0.40 -0.51 4.01 4.15 1bynA12 GLY 143 HA3 0.08 -0.01 0.29 -0.51 4.01 3.86 1bynA12 LYS 144 H 0.15 0.57 0.27 -0.55 8.42 8.86 1bynA12 LYS 144 HA 0.24 -0.02 0.58 -0.75 4.32 4.37 1bynA12 LYS 144 HB2 0.25 -0.00 -0.25 -0.04 1.87 1.82 1bynA12 LYS 144 HB3 0.10 0.09 0.06 -0.04 1.79 2.00 1bynA12 LYS 144 HG2 -0.04 0.02 -0.22 -0.04 1.46 1.19 1bynA12 LYS 144 HG3 -0.03 0.04 -0.35 -0.04 1.46 1.08 1bynA12 LYS 144 HD2 -0.28 -0.07 -0.06 -0.04 1.69 1.24 1bynA12 LYS 144 HD3 -0.25 -0.04 -0.18 -0.04 1.68 1.18 1bynA12 LYS 144 HE2 -0.33 0.03 -0.12 -0.04 2.99 2.52 1bynA12 LYS 144 HE3 -0.28 0.04 -0.14 -0.04 2.99 2.57 1bynA12 LEU 145 H 0.43 0.58 0.27 -0.55 8.37 9.10 1bynA12 LEU 145 HA 0.33 0.19 0.80 -0.75 4.35 4.92 1bynA12 LEU 145 HB2 0.28 -0.04 -0.03 -0.04 1.64 1.81 1bynA12 LEU 145 HB3 0.56 0.05 0.12 -0.04 1.64 2.32 1bynA12 LEU 145 HG 0.01 -0.03 -0.13 -0.04 1.64 1.45 1bynA12 LEU 145 HD13 0.19 0.03 -0.36 -0.04 0.93 0.75 1bynA12 LEU 145 HD23 0.10 -0.00 -0.20 -0.04 0.89 0.74 1bynA12 GLN 146 H -0.12 0.70 0.41 -0.55 8.47 8.91 1bynA12 GLN 146 HA -0.14 0.35 1.02 -0.75 4.36 4.83 1bynA12 GLN 146 HB2 -1.70 -0.05 -0.07 -0.04 2.15 0.29 1bynA12 GLN 146 HB3 -1.86 0.03 0.13 -0.04 2.02 0.28 1bynA12 GLN 146 HG2 -0.61 -0.07 -0.17 -0.04 2.40 1.51 1bynA12 GLN 146 HG3 -0.52 0.09 -0.17 -0.04 2.39 1.74 1bynA12 GLN 146 HE21 -0.57 -0.03 -0.08 -0.04 6.97 6.25 1bynA12 GLN 146 HE22 -0.23 0.02 -0.08 -0.04 7.69 7.36 1bynA12 TYR 147 H -0.23 0.52 0.31 -0.55 8.29 8.34 1bynA12 TYR 147 HA -0.06 0.10 0.88 -0.75 4.56 4.73 1bynA12 TYR 147 HB2 0.02 -0.07 -0.13 -0.04 3.06 2.84 1bynA12 TYR 147 HB3 0.04 -0.00 -0.23 -0.04 2.98 2.75 1bynA12 TYR 147 HD2 0.10 0.01 -0.08 -0.04 7.15 7.15 1bynA12 TYR 147 HE2 0.02 0.00 -0.08 -0.04 6.85 6.76 1bynA12 SER 148 H 0.07 0.30 0.12 -0.55 8.46 8.41 1bynA12 SER 148 HA -0.17 0.39 0.80 -0.75 4.49 4.76 1bynA12 SER 148 HB2 -0.07 0.00 -0.09 -0.04 3.95 3.75 1bynA12 SER 148 HB3 -0.11 0.02 -0.07 -0.04 3.93 3.73 1bynA12 LEU 149 H -0.00 0.56 0.15 -0.55 8.37 8.54 1bynA12 LEU 149 HA 0.15 0.10 0.68 -0.75 4.35 4.53 1bynA12 LEU 149 HB2 0.37 -0.10 -0.03 -0.04 1.64 1.84 1bynA12 LEU 149 HB3 0.33 0.05 0.13 -0.04 1.64 2.11 1bynA12 LEU 149 HG 0.29 0.18 0.05 -0.04 1.64 2.12 1bynA12 LEU 149 HD13 0.16 -0.03 0.01 -0.04 0.93 1.03 1bynA12 LEU 149 HD23 0.23 -0.02 -0.10 -0.04 0.89 0.96 1bynA12 ASP 150 H 0.15 0.47 0.27 -0.55 8.40 8.73 1bynA12 ASP 150 HA 0.22 0.14 0.73 -0.75 4.63 4.96 1bynA12 ASP 150 HB2 -0.00 0.02 -0.19 -0.04 2.71 2.50 1bynA12 ASP 150 HB3 0.01 0.00 -0.06 -0.04 2.70 2.62 1bynA12 TYR 151 H 0.13 0.21 0.07 -0.55 8.29 8.15 1bynA12 TYR 151 HA -0.24 0.22 0.64 -0.75 4.56 4.43 1bynA12 TYR 151 HB2 -1.09 0.05 -0.00 -0.04 3.06 1.98 1bynA12 TYR 151 HB3 -0.67 0.00 0.08 -0.04 2.98 2.35 1bynA12 TYR 151 HD2 -1.24 -0.05 -0.26 -0.04 7.15 5.56 1bynA12 TYR 151 HE2 -0.17 0.06 -0.20 -0.04 6.85 6.49 1bynA12 ASP 152 H -0.53 0.51 0.12 -0.55 8.40 7.95 1bynA12 ASP 152 HA -0.11 0.12 0.78 -0.75 4.63 4.66 1bynA12 ASP 152 HB2 -0.13 0.07 0.04 -0.04 2.71 2.65 1bynA12 ASP 152 HB3 -0.22 0.02 0.13 -0.04 2.70 2.58 1bynA12 PHE 153 H 0.13 0.31 0.19 -0.55 8.34 8.41 1bynA12 PHE 153 HA 0.21 0.09 0.49 -0.75 4.62 4.66 1bynA12 PHE 153 HB2 0.06 0.03 0.07 -0.04 3.15 3.27 1bynA12 PHE 153 HB3 0.08 0.03 0.14 -0.04 3.06 3.27 1bynA12 PHE 153 HD2 0.09 -0.04 0.08 -0.04 7.28 7.37 1bynA12 PHE 153 HE2 -0.37 0.06 0.07 -0.04 7.38 7.10 1bynA12 PHE 153 HZ -0.03 0.05 0.08 -0.04 7.32 7.38 1bynA12 GLN 154 H 0.07 -0.00 -0.18 -0.55 8.47 7.81 1bynA12 GLN 154 HA 0.07 0.18 0.62 -0.75 4.36 4.47 1bynA12 GLN 154 HB2 0.02 -0.07 0.09 -0.04 2.15 2.15 1bynA12 GLN 154 HB3 0.03 0.08 0.00 -0.04 2.02 2.09 1bynA12 GLN 154 HG2 0.05 0.06 0.02 -0.04 2.40 2.49 1bynA12 GLN 154 HG3 0.08 -0.07 0.03 -0.04 2.39 2.38 1bynA12 GLN 154 HE21 0.04 -0.06 0.02 -0.04 6.97 6.94 1bynA12 GLN 154 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1bynA12 ASN 155 H -0.03 -0.04 -0.10 -0.55 8.53 7.81 1bynA12 ASN 155 HA -0.00 0.16 0.55 -0.75 4.76 4.71 1bynA12 ASN 155 HB2 -0.08 -0.05 -0.07 -0.04 2.88 2.63 1bynA12 ASN 155 HB3 -0.04 0.07 -0.10 -0.04 2.79 2.67 1bynA12 ASN 155 HD21 -0.04 -0.06 -0.03 -0.04 7.03 6.86 1bynA12 ASN 155 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.67 1bynA12 ASN 156 H -0.10 0.02 -0.29 -0.55 8.53 7.61 1bynA12 ASN 156 HA -0.09 0.02 0.36 -0.75 4.76 4.30 1bynA12 ASN 156 HB2 0.06 0.18 0.08 -0.04 2.88 3.16 1bynA12 ASN 156 HB3 0.16 -0.12 0.08 -0.04 2.79 2.87 1bynA12 ASN 156 HD21 0.09 -0.09 -0.57 -0.04 7.03 6.41 1bynA12 ASN 156 HD22 0.14 0.04 -0.03 -0.04 7.74 7.85 1bynA12 GLN 157 H -0.76 0.38 0.17 -0.55 8.47 7.72 1bynA12 GLN 157 HA -0.13 0.04 0.91 -0.75 4.36 4.43 1bynA12 GLN 157 HB2 -0.08 0.07 -0.16 -0.04 2.15 1.94 1bynA12 GLN 157 HB3 -0.10 0.10 -0.33 -0.04 2.02 1.65 1bynA12 GLN 157 HG2 -0.24 -0.10 -0.10 -0.04 2.40 1.93 1bynA12 GLN 157 HG3 -0.22 -0.06 -0.16 -0.04 2.39 1.90 1bynA12 GLN 157 HE21 -0.10 -0.07 -0.10 -0.04 6.97 6.66 1bynA12 GLN 157 HE22 -0.06 0.04 -0.09 -0.04 7.69 7.54 1bynA12 LEU 158 H -0.01 0.58 0.38 -0.55 8.37 8.77 1bynA12 LEU 158 HA -0.03 0.14 0.75 -0.75 4.35 4.45 1bynA12 LEU 158 HB2 0.06 0.04 0.14 -0.04 1.64 1.83 1bynA12 LEU 158 HB3 0.21 -0.08 0.13 -0.04 1.64 1.86 1bynA12 LEU 158 HG 0.16 -0.00 -0.12 -0.04 1.64 1.64 1bynA12 LEU 158 HD13 0.11 0.05 0.10 -0.04 0.93 1.15 1bynA12 LEU 158 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1bynA12 LEU 159 H 0.08 0.45 0.33 -0.55 8.37 8.68 1bynA12 LEU 159 HA 0.05 0.24 0.84 -0.75 4.35 4.73 1bynA12 LEU 159 HB2 0.02 -0.06 0.01 -0.04 1.64 1.57 1bynA12 LEU 159 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 1bynA12 LEU 159 HG -0.09 0.01 -0.51 -0.04 1.64 1.01 1bynA12 LEU 159 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.64 1bynA12 LEU 159 HD23 -0.05 0.03 -0.08 -0.04 0.89 0.75 1bynA12 VAL 160 H 0.07 0.57 0.20 -0.55 8.24 8.52 1bynA12 VAL 160 HA 0.14 0.08 0.78 -0.75 4.13 4.38 1bynA12 VAL 160 HB 0.20 0.04 -0.23 -0.04 2.12 2.09 1bynA12 VAL 160 HG13 0.31 0.03 -0.01 -0.04 0.97 1.26 1bynA12 VAL 160 HG23 0.10 -0.00 -0.13 -0.04 0.95 0.88 1bynA12 GLY 161 H 0.07 0.49 0.05 -0.55 8.43 8.50 1bynA12 GLY 161 HA2 -0.06 0.06 0.42 -0.51 4.01 3.92 1bynA12 GLY 161 HA3 -0.02 0.11 0.35 -0.51 4.01 3.94 1bynA12 ILE 162 H -0.05 0.53 0.21 -0.55 8.25 8.40 1bynA12 ILE 162 HA 0.07 0.01 0.36 -0.75 4.18 3.87 1bynA12 ILE 162 HB -0.03 0.08 0.20 -0.04 1.89 2.10 1bynA12 ILE 162 HG12 0.04 0.15 0.04 -0.04 1.49 1.69 1bynA12 ILE 162 HG13 0.05 -0.01 -0.02 -0.04 1.21 1.19 1bynA12 ILE 162 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 1bynA12 ILE 162 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.67 1bynA12 ILE 163 H 0.02 0.37 0.42 -0.55 8.25 8.52 1bynA12 ILE 163 HA -0.02 0.04 0.56 -0.75 4.18 4.01 1bynA12 ILE 163 HB -0.20 -0.03 0.13 -0.04 1.89 1.74 1bynA12 ILE 163 HG12 -0.08 0.07 0.09 -0.04 1.49 1.53 1bynA12 ILE 163 HG13 -0.22 -0.02 -0.38 -0.04 1.21 0.55 1bynA12 ILE 163 HG23 -0.10 -0.00 -0.08 -0.04 0.93 0.70 1bynA12 ILE 163 HD13 -0.12 -0.00 -0.17 -0.04 0.88 0.54 1bynA12 GLN 164 H -0.08 0.35 0.30 -0.55 8.47 8.50 1bynA12 GLN 164 HA 0.04 0.10 0.86 -0.75 4.36 4.61 1bynA12 GLN 164 HB2 0.06 0.10 -0.10 -0.04 2.15 2.17 1bynA12 GLN 164 HB3 -0.04 0.05 -0.21 -0.04 2.02 1.77 1bynA12 GLN 164 HG2 -0.34 -0.07 -0.02 -0.04 2.40 1.93 1bynA12 GLN 164 HG3 -0.41 -0.02 -0.10 -0.04 2.39 1.83 1bynA12 GLN 164 HE21 -0.24 -0.04 -0.07 -0.04 6.97 6.58 1bynA12 GLN 164 HE22 0.11 0.03 -0.07 -0.04 7.69 7.71 1bynA12 ALA 165 H 0.13 0.56 0.20 -0.55 8.40 8.75 1bynA12 ALA 165 HA 0.40 0.24 1.00 -0.75 4.34 5.23 1bynA12 ALA 165 HB3 0.32 -0.00 -0.01 -0.04 1.41 1.67 1bynA12 ALA 166 H 0.34 0.56 0.32 -0.55 8.40 9.08 1bynA12 ALA 166 HA 0.11 0.13 0.93 -0.75 4.34 4.75 1bynA12 ALA 166 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.33 1bynA12 GLU 167 H 0.03 0.12 0.19 -0.55 8.60 8.39 1bynA12 GLU 167 HA 0.00 0.01 0.33 -0.75 4.29 3.88 1bynA12 GLU 167 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 1bynA12 GLU 167 HB3 -0.02 0.06 0.16 -0.04 1.99 2.16 1bynA12 GLU 167 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.26 1bynA12 GLU 167 HG3 -0.08 -0.15 -0.25 -0.04 2.34 1.82 1bynA12 LEU 168 H 0.05 0.26 0.02 -0.55 8.37 8.15 1bynA12 LEU 168 HA 0.04 0.16 0.21 -0.75 4.35 4.01 1bynA12 LEU 168 HB2 0.06 0.00 0.03 -0.04 1.64 1.70 1bynA12 LEU 168 HB3 0.06 0.04 -0.09 -0.04 1.64 1.60 1bynA12 LEU 168 HG 0.10 -0.05 -0.30 -0.04 1.64 1.35 1bynA12 LEU 168 HD13 0.14 -0.02 -0.17 -0.04 0.93 0.84 1bynA12 LEU 168 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.76 1bynA12 PRO 169 HA 0.02 0.04 0.44 -0.51 4.44 4.43 1bynA12 PRO 169 HB2 0.02 0.05 -0.15 -0.04 2.28 2.15 1bynA12 PRO 169 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1bynA12 PRO 169 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 1bynA12 PRO 169 HG3 0.01 0.05 0.03 -0.04 2.03 2.09 1bynA12 PRO 169 HD2 0.03 -0.01 0.07 -0.04 3.68 3.72 1bynA12 PRO 169 HD3 0.02 0.34 0.11 -0.04 3.65 4.09 1bynA12 ALA 170 H 0.02 0.13 0.09 -0.55 8.40 8.10 1bynA12 ALA 170 HA 0.03 0.07 0.32 -0.75 4.34 4.01 1bynA12 ALA 170 HB3 0.02 0.01 -0.13 -0.04 1.41 1.28 1bynA12 LEU 171 H 0.04 0.26 0.11 -0.55 8.37 8.24 1bynA12 LEU 171 HA 0.02 0.17 0.69 -0.75 4.35 4.48 1bynA12 LEU 171 HB2 0.04 -0.04 0.13 -0.04 1.64 1.72 1bynA12 LEU 171 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 1bynA12 LEU 171 HG 0.02 0.11 -0.22 -0.04 1.64 1.51 1bynA12 LEU 171 HD13 0.00 0.01 -0.19 -0.04 0.93 0.72 1bynA12 LEU 171 HD23 0.01 0.02 -0.26 -0.04 0.89 0.63 1bynA12 ASP 172 H 0.03 0.23 -0.10 -0.55 8.40 8.01 1bynA12 ASP 172 HA 0.03 0.15 0.67 -0.75 4.63 4.72 1bynA12 ASP 172 HB2 0.04 0.09 -0.10 -0.04 2.71 2.70 1bynA12 ASP 172 HB3 0.03 -0.05 -0.14 -0.04 2.70 2.50 1bynA12 MET 173 H 0.03 0.21 0.06 -0.55 8.47 8.22 1bynA12 MET 173 HA 0.02 0.16 0.68 -0.75 4.52 4.63 1bynA12 MET 173 HB2 0.02 0.03 0.07 -0.04 2.15 2.22 1bynA12 MET 173 HB3 0.02 0.01 0.21 -0.04 2.03 2.22 1bynA12 MET 173 HG2 0.01 0.02 0.05 -0.04 2.63 2.67 1bynA12 MET 173 HG3 0.01 0.02 0.03 -0.04 2.56 2.58 1bynA12 MET 173 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1bynA12 GLY 174 H 0.02 0.25 -0.23 -0.55 8.43 7.93 1bynA12 GLY 174 HA2 0.02 0.11 0.31 -0.51 4.01 3.94 1bynA12 GLY 174 HA3 0.02 0.07 0.29 -0.51 4.01 3.88 1bynA12 GLY 175 H 0.02 0.12 0.18 -0.55 8.43 8.20 1bynA12 GLY 175 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 1bynA12 GLY 175 HA3 0.02 0.09 0.49 -0.51 4.01 4.10 1bynA12 THR 176 H 0.03 -0.04 -0.34 -0.55 8.28 7.39 1bynA12 THR 176 HA 0.03 0.23 0.63 -0.75 4.39 4.53 1bynA12 THR 176 HB 0.05 -0.02 -0.03 -0.04 4.32 4.27 1bynA12 THR 176 HG23 0.03 0.07 -0.19 -0.04 1.22 1.08 1bynA12 SER 177 H 0.05 0.22 0.06 -0.55 8.46 8.25 1bynA12 SER 177 HA 0.07 0.10 0.51 -0.75 4.49 4.42 1bynA12 SER 177 HB2 0.06 0.12 -0.08 -0.04 3.95 4.00 1bynA12 SER 177 HB3 0.07 0.13 -0.10 -0.04 3.93 3.99 1bynA12 ASP 178 H 0.12 0.19 0.04 -0.55 8.40 8.20 1bynA12 ASP 178 HA 0.13 0.05 0.81 -0.75 4.63 4.87 1bynA12 ASP 178 HB2 0.21 0.17 0.26 -0.04 2.71 3.31 1bynA12 ASP 178 HB3 0.21 0.01 0.06 -0.04 2.70 2.94 1bynA12 PRO 179 HA 0.24 0.29 0.32 -0.51 4.44 4.78 1bynA12 PRO 179 HB2 0.31 -0.01 -0.04 -0.04 2.28 2.50 1bynA12 PRO 179 HB3 0.26 -0.00 -0.06 -0.04 2.02 2.18 1bynA12 PRO 179 HG2 0.11 0.15 -0.00 -0.04 2.03 2.25 1bynA12 PRO 179 HG3 0.13 -0.06 -0.15 -0.04 2.03 1.91 1bynA12 PRO 179 HD2 0.15 0.29 0.17 -0.04 3.68 4.25 1bynA12 PRO 179 HD3 0.12 0.17 -0.09 -0.04 3.65 3.81 1bynA12 TYR 180 H 0.19 0.61 0.34 -0.55 8.29 8.88 1bynA12 TYR 180 HA 0.43 0.13 0.45 -0.75 4.56 4.82 1bynA12 TYR 180 HB2 0.18 0.17 -0.15 -0.04 3.06 3.22 1bynA12 TYR 180 HB3 0.20 0.00 -0.27 -0.04 2.98 2.87 1bynA12 TYR 180 HD2 0.20 0.01 -0.27 -0.04 7.15 7.05 1bynA12 TYR 180 HE2 0.14 0.01 -0.25 -0.04 6.85 6.71 1bynA12 VAL 181 H -0.06 0.17 0.09 -0.55 8.24 7.88 1bynA12 VAL 181 HA -0.11 0.15 0.70 -0.75 4.13 4.11 1bynA12 VAL 181 HB -0.17 -0.01 -0.05 -0.04 2.12 1.84 1bynA12 VAL 181 HG13 -0.13 0.02 -0.31 -0.04 0.97 0.50 1bynA12 VAL 181 HG23 -0.94 0.01 -0.13 -0.04 0.95 -0.15 1bynA12 LYS 182 H 0.06 0.61 0.28 -0.55 8.42 8.82 1bynA12 LYS 182 HA 0.17 0.32 0.85 -0.75 4.32 4.91 1bynA12 LYS 182 HB2 0.27 0.01 0.24 -0.04 1.87 2.35 1bynA12 LYS 182 HB3 0.23 -0.00 -0.00 -0.04 1.79 1.97 1bynA12 LYS 182 HG2 0.16 0.06 -0.01 -0.04 1.46 1.64 1bynA12 LYS 182 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1bynA12 LYS 182 HD2 -0.11 -0.03 -0.03 -0.04 1.69 1.48 1bynA12 LYS 182 HD3 -0.11 0.01 -0.05 -0.04 1.68 1.49 1bynA12 LYS 182 HE2 -0.09 0.02 -0.07 -0.04 2.99 2.81 1bynA12 LYS 182 HE3 -0.91 -0.02 -0.07 -0.04 2.99 1.95 1bynA12 VAL 183 H 0.13 0.47 0.05 -0.55 8.24 8.34 1bynA12 VAL 183 HA 0.04 0.30 0.94 -0.75 4.13 4.65 1bynA12 VAL 183 HB 0.09 -0.04 0.07 -0.04 2.12 2.19 1bynA12 VAL 183 HG13 0.20 0.00 -0.08 -0.04 0.97 1.06 1bynA12 VAL 183 HG23 0.14 0.03 -0.26 -0.04 0.95 0.81 1bynA12 PHE 184 H -0.16 0.60 0.34 -0.55 8.34 8.56 1bynA12 PHE 184 HA 0.36 0.13 0.77 -0.75 4.62 5.12 1bynA12 PHE 184 HB2 0.04 -0.03 -0.05 -0.04 3.15 3.07 1bynA12 PHE 184 HB3 0.04 -0.00 -0.30 -0.04 3.06 2.75 1bynA12 PHE 184 HD2 0.00 0.00 -0.42 -0.04 7.28 6.82 1bynA12 PHE 184 HE2 0.00 0.01 -0.18 -0.04 7.38 7.18 1bynA12 PHE 184 HZ -0.00 -0.00 -0.14 -0.04 7.32 7.13 1bynA12 LEU 185 H 0.10 0.09 0.11 -0.55 8.37 8.13 1bynA12 LEU 185 HA -0.27 0.14 0.61 -0.75 4.35 4.07 1bynA12 LEU 185 HB2 -0.52 -0.04 0.05 -0.04 1.64 1.10 1bynA12 LEU 185 HB3 -0.16 -0.08 -0.02 -0.04 1.64 1.34 1bynA12 LEU 185 HG -0.92 -0.03 -0.14 -0.04 1.64 0.51 1bynA12 LEU 185 HD13 -0.40 -0.00 -0.08 -0.04 0.93 0.41 1bynA12 LEU 185 HD23 -0.21 0.07 -0.21 -0.04 0.89 0.49 1bynA12 LEU 186 H -0.12 0.65 0.27 -0.55 8.37 8.62 1bynA12 LEU 186 HA 0.04 0.09 0.60 -0.75 4.35 4.33 1bynA12 LEU 186 HB2 -0.04 -0.03 0.19 -0.04 1.64 1.72 1bynA12 LEU 186 HB3 -0.00 0.01 0.09 -0.04 1.64 1.70 1bynA12 LEU 186 HG -0.06 0.10 -0.02 -0.04 1.64 1.62 1bynA12 LEU 186 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1bynA12 LEU 186 HD23 0.14 0.00 -0.11 -0.04 0.89 0.88 1bynA12 PRO 187 HA 0.02 0.09 0.34 -0.51 4.44 4.37 1bynA12 PRO 187 HB2 0.00 0.06 0.05 -0.04 2.28 2.36 1bynA12 PRO 187 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1bynA12 PRO 187 HG2 -0.00 0.03 -0.02 -0.04 2.03 2.00 1bynA12 PRO 187 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 1bynA12 PRO 187 HD2 -0.02 0.02 0.13 -0.04 3.68 3.77 1bynA12 PRO 187 HD3 -0.02 0.19 0.39 -0.04 3.65 4.17 1bynA12 ASP 188 H 0.00 0.13 -0.14 -0.55 8.40 7.84 1bynA12 ASP 188 HA 0.00 0.14 0.38 -0.75 4.63 4.40 1bynA12 ASP 188 HB2 0.00 -0.06 0.01 -0.04 2.71 2.63 1bynA12 ASP 188 HB3 0.00 0.03 -0.12 -0.04 2.70 2.58 1bynA12 LYS 189 H 0.04 0.22 0.09 -0.55 8.42 8.22 1bynA12 LYS 189 HA 0.12 -0.04 0.31 -0.75 4.32 3.95 1bynA12 LYS 189 HB2 -0.03 0.18 0.15 -0.04 1.87 2.12 1bynA12 LYS 189 HB3 -0.07 -0.05 0.04 -0.04 1.79 1.67 1bynA12 LYS 189 HG2 -0.05 -0.04 -0.16 -0.04 1.46 1.17 1bynA12 LYS 189 HG3 0.25 0.09 -0.24 -0.04 1.46 1.52 1bynA12 LYS 189 HD2 0.11 -0.07 -0.23 -0.04 1.69 1.46 1bynA12 LYS 189 HD3 0.04 0.08 -0.62 -0.04 1.68 1.14 1bynA12 LYS 189 HE2 -0.04 0.04 -0.08 -0.04 2.99 2.87 1bynA12 LYS 189 HE3 -0.06 -0.05 -0.10 -0.04 2.99 2.74 1bynA12 LYS 190 H 0.06 0.01 0.01 -0.55 8.42 7.94 1bynA12 LYS 190 HA -0.02 0.23 0.49 -0.75 4.32 4.26 1bynA12 LYS 190 HB2 0.06 -0.09 0.10 -0.04 1.87 1.90 1bynA12 LYS 190 HB3 0.01 0.06 -0.02 -0.04 1.79 1.80 1bynA12 LYS 190 HG2 0.00 0.10 -0.29 -0.04 1.46 1.24 1bynA12 LYS 190 HG3 0.02 -0.07 -0.09 -0.04 1.46 1.28 1bynA12 LYS 190 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 1bynA12 LYS 190 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1bynA12 LYS 190 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1bynA12 LYS 190 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1bynA12 LYS 191 H 0.06 0.03 0.04 -0.55 8.42 7.99 1bynA12 LYS 191 HA -0.28 0.22 0.79 -0.75 4.32 4.30 1bynA12 LYS 191 HB2 -0.13 -0.02 0.05 -0.04 1.87 1.73 1bynA12 LYS 191 HB3 -0.35 -0.04 0.20 -0.04 1.79 1.56 1bynA12 LYS 191 HG2 -0.37 0.01 0.04 -0.04 1.46 1.10 1bynA12 LYS 191 HG3 -1.12 0.04 -0.10 -0.04 1.46 0.24 1bynA12 LYS 191 HD2 -0.20 0.01 0.00 -0.04 1.69 1.46 1bynA12 LYS 191 HD3 -0.23 0.07 0.04 -0.04 1.68 1.52 1bynA12 LYS 191 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.83 1bynA12 LYS 191 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 1bynA12 LYS 192 H -0.23 0.30 -0.12 -0.55 8.42 7.81 1bynA12 LYS 192 HA 0.00 0.03 0.52 -0.75 4.32 4.12 1bynA12 LYS 192 HB2 -0.14 0.03 0.05 -0.04 1.87 1.77 1bynA12 LYS 192 HB3 -0.09 0.04 -0.08 -0.04 1.79 1.61 1bynA12 LYS 192 HG2 -0.02 -0.15 -0.24 -0.04 1.46 1.01 1bynA12 LYS 192 HG3 -0.10 0.12 -0.27 -0.04 1.46 1.17 1bynA12 LYS 192 HD2 -0.18 0.12 -0.06 -0.04 1.69 1.53 1bynA12 LYS 192 HD3 -0.20 0.00 -0.06 -0.04 1.68 1.38 1bynA12 LYS 192 HE2 -0.66 -0.00 -0.13 -0.04 2.99 2.16 1bynA12 LYS 192 HE3 -0.69 -0.05 -0.12 -0.04 2.99 2.08 1bynA12 PHE 193 H 0.02 0.50 0.29 -0.55 8.34 8.60 1bynA12 PHE 193 HA -0.32 0.13 0.56 -0.75 4.62 4.24 1bynA12 PHE 193 HB2 -0.87 0.05 0.16 -0.04 3.15 2.45 1bynA12 PHE 193 HB3 -1.85 -0.04 0.06 -0.04 3.06 1.18 1bynA12 PHE 193 HD2 -0.47 0.06 0.02 -0.04 7.28 6.85 1bynA12 PHE 193 HE2 -1.00 -0.04 -0.07 -0.04 7.38 6.22 1bynA12 PHE 193 HZ -0.34 0.15 0.07 -0.04 7.32 7.16 1bynA12 GLU 194 H -0.07 0.20 0.14 -0.55 8.60 8.33 1bynA12 GLU 194 HA 0.21 0.21 0.78 -0.75 4.29 4.73 1bynA12 GLU 194 HB2 0.09 0.05 -0.16 -0.04 2.09 2.03 1bynA12 GLU 194 HB3 0.04 -0.03 0.03 -0.04 1.99 1.98 1bynA12 GLU 194 HG2 -0.00 0.07 -0.21 -0.04 2.34 2.15 1bynA12 GLU 194 HG3 0.06 0.01 -0.10 -0.04 2.34 2.26 1bynA12 THR 195 H 0.30 0.38 0.17 -0.55 8.28 8.58 1bynA12 THR 195 HA 0.37 0.08 0.59 -0.75 4.39 4.68 1bynA12 THR 195 HB 0.35 0.06 0.15 -0.04 4.32 4.83 1bynA12 THR 195 HG23 0.10 0.02 0.04 -0.04 1.22 1.35 1bynA12 LYS 196 H 0.21 0.09 0.15 -0.55 8.42 8.32 1bynA12 LYS 196 HA -0.01 0.04 0.51 -0.75 4.32 4.10 1bynA12 LYS 196 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1bynA12 LYS 196 HB3 -0.18 0.07 -0.01 -0.04 1.79 1.62 1bynA12 LYS 196 HG2 0.05 -0.03 0.09 -0.04 1.46 1.53 1bynA12 LYS 196 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 1bynA12 LYS 196 HD2 -0.06 0.01 0.05 -0.04 1.69 1.64 1bynA12 LYS 196 HD3 -0.03 0.00 0.04 -0.04 1.68 1.65 1bynA12 LYS 196 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1bynA12 LYS 196 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1bynA12 VAL 197 H -0.12 0.08 0.13 -0.55 8.24 7.78 1bynA12 VAL 197 HA 0.20 0.32 0.56 -0.75 4.13 4.46 1bynA12 VAL 197 HB -0.21 -0.06 0.07 -0.04 2.12 1.89 1bynA12 VAL 197 HG13 0.10 -0.01 -0.31 -0.04 0.97 0.72 1bynA12 VAL 197 HG23 -0.39 0.00 -0.06 -0.04 0.95 0.46 1bynA12 HIS 198 H 0.24 0.60 0.12 -0.55 8.41 8.82 1bynA12 HIS 198 HA 0.00 0.11 0.70 -0.75 4.63 4.69 1bynA12 HIS 198 HB2 -0.08 -0.03 0.15 -0.04 3.26 3.26 1bynA12 HIS 198 HB3 -0.06 -0.00 0.06 -0.04 3.20 3.15 1bynA12 HIS 198 HD2 0.13 0.12 -0.04 -0.04 6.97 7.13 1bynA12 HIS 198 HE1 -0.02 -0.03 0.03 -0.04 7.75 7.69 1bynA12 ARG 199 H 0.00 0.23 -0.10 -0.55 8.46 8.04 1bynA12 ARG 199 HA 0.09 -0.08 0.24 -0.75 4.34 3.84 1bynA12 ARG 199 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 1bynA12 ARG 199 HB3 0.05 -0.00 -0.05 -0.04 1.80 1.76 1bynA12 ARG 199 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.64 1bynA12 ARG 199 HG3 0.07 -0.03 -0.05 -0.04 1.67 1.62 1bynA12 ARG 199 HD2 -0.12 -0.02 -0.06 -0.04 3.22 2.97 1bynA12 ARG 199 HD3 -0.06 0.09 -0.18 -0.04 3.22 3.03 1bynA12 LYS 200 H 0.08 0.06 0.25 -0.55 8.42 8.26 1bynA12 LYS 200 HA 0.05 -0.04 0.36 -0.75 4.32 3.94 1bynA12 LYS 200 HB2 0.03 0.15 0.09 -0.04 1.87 2.10 1bynA12 LYS 200 HB3 0.03 -0.02 0.14 -0.04 1.79 1.90 1bynA12 LYS 200 HG2 0.05 -0.06 -0.23 -0.04 1.46 1.17 1bynA12 LYS 200 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 1bynA12 LYS 200 HD2 0.04 0.00 -0.08 -0.04 1.69 1.61 1bynA12 LYS 200 HD3 0.06 -0.02 -0.10 -0.04 1.68 1.58 1bynA12 LYS 200 HE2 0.06 -0.01 -0.08 -0.04 2.99 2.92 1bynA12 LYS 200 HE3 0.04 0.03 -0.07 -0.04 2.99 2.95 1bynA12 THR 201 H 0.06 0.42 0.19 -0.55 8.28 8.40 1bynA12 THR 201 HA 0.03 0.04 0.50 -0.75 4.39 4.20 1bynA12 THR 201 HB 0.02 0.17 -0.06 -0.04 4.32 4.41 1bynA12 THR 201 HG23 0.01 0.05 -0.20 -0.04 1.22 1.04 1bynA12 LEU 202 H 0.03 0.18 0.10 -0.55 8.37 8.13 1bynA12 LEU 202 HA 0.05 0.17 0.62 -0.75 4.35 4.43 1bynA12 LEU 202 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 1bynA12 LEU 202 HB3 0.03 0.16 0.14 -0.04 1.64 1.93 1bynA12 LEU 202 HG 0.03 -0.06 -0.01 -0.04 1.64 1.56 1bynA12 LEU 202 HD13 0.02 0.04 -0.01 -0.04 0.93 0.94 1bynA12 LEU 202 HD23 0.04 0.02 -0.39 -0.04 0.89 0.51 1bynA12 ASN 203 H 0.02 0.07 -0.23 -0.55 8.53 7.84 1bynA12 ASN 203 HA 0.05 0.20 0.79 -0.75 4.76 5.06 1bynA12 ASN 203 HB2 0.02 -0.02 0.18 -0.04 2.88 3.02 1bynA12 ASN 203 HB3 0.04 0.04 0.16 -0.04 2.79 2.98 1bynA12 ASN 203 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.89 1bynA12 ASN 203 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 1bynA12 PRO 204 HA -0.24 0.15 0.48 -0.51 4.44 4.32 1bynA12 PRO 204 HB2 -0.65 0.04 -0.09 -0.04 2.28 1.53 1bynA12 PRO 204 HB3 -0.08 0.14 -0.02 -0.04 2.02 2.01 1bynA12 PRO 204 HG2 0.05 -0.10 0.07 -0.04 2.03 2.00 1bynA12 PRO 204 HG3 0.15 0.03 -0.07 -0.04 2.03 2.09 1bynA12 PRO 204 HD2 0.08 0.12 -0.12 -0.04 3.68 3.72 1bynA12 PRO 204 HD3 0.04 0.11 -0.47 -0.04 3.65 3.29 1bynA12 VAL 205 H -0.29 0.20 0.20 -0.55 8.24 7.80 1bynA12 VAL 205 HA -0.30 0.00 1.08 -0.75 4.13 4.16 1bynA12 VAL 205 HB -0.11 -0.05 0.13 -0.04 2.12 2.05 1bynA12 VAL 205 HG13 -0.10 0.01 0.03 -0.04 0.97 0.87 1bynA12 VAL 205 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.77 1bynA12 PHE 206 H -0.13 0.28 0.22 -0.55 8.34 8.16 1bynA12 PHE 206 HA -0.10 0.14 0.51 -0.75 4.62 4.41 1bynA12 PHE 206 HB2 -0.02 0.06 -0.11 -0.04 3.15 3.04 1bynA12 PHE 206 HB3 0.04 -0.05 -0.04 -0.04 3.06 2.97 1bynA12 PHE 206 HD2 0.12 0.01 -0.12 -0.04 7.28 7.25 1bynA12 PHE 206 HE2 0.17 0.08 -0.13 -0.04 7.38 7.46 1bynA12 PHE 206 HZ 0.11 -0.04 -0.24 -0.04 7.32 7.10 1bynA12 ASN 207 H 0.05 0.36 0.32 -0.55 8.53 8.71 1bynA12 ASN 207 HA -0.01 0.01 0.37 -0.75 4.76 4.37 1bynA12 ASN 207 HB2 -0.03 -0.05 0.12 -0.04 2.88 2.89 1bynA12 ASN 207 HB3 -0.03 -0.02 0.11 -0.04 2.79 2.81 1bynA12 ASN 207 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 1bynA12 ASN 207 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 1bynA12 GLU 208 H -0.03 0.47 -0.03 -0.55 8.60 8.46 1bynA12 GLU 208 HA -0.19 0.12 0.82 -0.75 4.29 4.28 1bynA12 GLU 208 HB2 -0.03 0.22 -0.18 -0.04 2.09 2.05 1bynA12 GLU 208 HB3 -0.12 -0.08 0.03 -0.04 1.99 1.77 1bynA12 GLU 208 HG2 -0.20 -0.08 -0.01 -0.04 2.34 2.00 1bynA12 GLU 208 HG3 -1.25 -0.04 -0.24 -0.04 2.34 0.77 1bynA12 GLN 209 H -0.27 0.21 0.12 -0.55 8.47 7.98 1bynA12 GLN 209 HA -0.22 0.21 0.81 -0.75 4.36 4.40 1bynA12 GLN 209 HB2 -0.12 -0.01 -0.04 -0.04 2.15 1.94 1bynA12 GLN 209 HB3 -0.15 0.02 0.07 -0.04 2.02 1.92 1bynA12 GLN 209 HG2 -0.10 0.03 -0.29 -0.04 2.40 2.00 1bynA12 GLN 209 HG3 -0.06 -0.07 -0.29 -0.04 2.39 1.93 1bynA12 GLN 209 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 1bynA12 GLN 209 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.53 1bynA12 PHE 210 H -0.18 0.53 0.30 -0.55 8.34 8.43 1bynA12 PHE 210 HA -0.54 0.15 0.83 -0.75 4.62 4.32 1bynA12 PHE 210 HB2 -0.43 -0.01 0.06 -0.04 3.15 2.72 1bynA12 PHE 210 HB3 -1.71 0.05 0.01 -0.04 3.06 1.36 1bynA12 PHE 210 HD2 -0.52 0.01 -0.00 -0.04 7.28 6.73 1bynA12 PHE 210 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 1bynA12 PHE 210 HZ 0.02 0.09 -0.34 -0.04 7.32 7.04 1bynA12 THR 211 H -0.32 0.21 0.15 -0.55 8.28 7.77 1bynA12 THR 211 HA 0.01 0.27 0.89 -0.75 4.39 4.81 1bynA12 THR 211 HB -0.04 0.00 0.05 -0.04 4.32 4.29 1bynA12 THR 211 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.03 1bynA12 PHE 212 H 0.25 0.44 0.13 -0.55 8.34 8.61 1bynA12 PHE 212 HA 0.14 0.16 0.82 -0.75 4.62 4.98 1bynA12 PHE 212 HB2 0.06 -0.05 0.12 -0.04 3.15 3.24 1bynA12 PHE 212 HB3 0.07 0.02 -0.02 -0.04 3.06 3.09 1bynA12 PHE 212 HD2 0.09 -0.03 -0.10 -0.04 7.28 7.20 1bynA12 PHE 212 HE2 0.10 0.01 -0.07 -0.04 7.38 7.37 1bynA12 PHE 212 HZ 0.22 0.06 -0.28 -0.04 7.32 7.28 1bynA12 LYS 213 H 0.12 0.20 0.07 -0.55 8.42 8.25 1bynA12 LYS 213 HA 0.02 0.07 0.54 -0.75 4.32 4.19 1bynA12 LYS 213 HB2 0.04 -0.02 0.19 -0.04 1.87 2.04 1bynA12 LYS 213 HB3 0.03 0.09 0.11 -0.04 1.79 1.97 1bynA12 LYS 213 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.37 1bynA12 LYS 213 HG3 0.02 -0.07 -0.14 -0.04 1.46 1.23 1bynA12 LYS 213 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 1bynA12 LYS 213 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1bynA12 LYS 213 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1bynA12 LYS 213 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1bynA12 VAL 214 H 0.05 0.21 0.45 -0.55 8.24 8.39 1bynA12 VAL 214 HA 0.06 0.16 0.81 -0.75 4.13 4.41 1bynA12 VAL 214 HB 0.07 -0.04 -0.06 -0.04 2.12 2.05 1bynA12 VAL 214 HG13 0.01 0.04 -0.18 -0.04 0.97 0.80 1bynA12 VAL 214 HG23 0.07 -0.03 -0.31 -0.04 0.95 0.64 1bynA12 PRO 215 HA 0.17 0.14 0.41 -0.51 4.44 4.66 1bynA12 PRO 215 HB2 0.06 -0.16 0.01 -0.04 2.28 2.15 1bynA12 PRO 215 HB3 0.09 0.07 0.12 -0.04 2.02 2.26 1bynA12 PRO 215 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 1bynA12 PRO 215 HG3 0.06 0.13 0.07 -0.04 2.03 2.25 1bynA12 PRO 215 HD2 0.04 0.03 0.15 -0.04 3.68 3.86 1bynA12 PRO 215 HD3 0.05 0.21 0.22 -0.04 3.65 4.09 1bynA12 TYR 216 H 0.24 0.19 0.15 -0.55 8.29 8.32 1bynA12 TYR 216 HA -0.30 0.14 0.35 -0.75 4.56 3.99 1bynA12 TYR 216 HB2 -0.24 0.04 0.11 -0.04 3.06 2.94 1bynA12 TYR 216 HB3 -0.04 0.00 0.10 -0.04 2.98 3.00 1bynA12 TYR 216 HD2 -0.98 -0.01 -0.13 -0.04 7.15 6.00 1bynA12 TYR 216 HE2 -0.21 0.02 -0.02 -0.04 6.85 6.60 1bynA12 SER 217 H 0.11 0.09 -0.06 -0.55 8.46 8.06 1bynA12 SER 217 HA 0.04 0.11 0.49 -0.75 4.49 4.37 1bynA12 SER 217 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 1bynA12 SER 217 HB3 0.03 0.06 0.02 -0.04 3.93 4.01 1bynA12 GLU 218 H -0.00 0.06 -0.37 -0.55 8.60 7.75 1bynA12 GLU 218 HA -0.03 0.10 0.55 -0.75 4.29 4.16 1bynA12 GLU 218 HB2 0.00 0.09 0.00 -0.04 2.09 2.15 1bynA12 GLU 218 HB3 -0.01 0.01 0.00 -0.04 1.99 1.95 1bynA12 GLU 218 HG2 0.01 -0.08 -0.04 -0.04 2.34 2.19 1bynA12 GLU 218 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1bynA12 LEU 219 H -0.14 0.16 -0.40 -0.55 8.37 7.44 1bynA12 LEU 219 HA -0.11 0.02 0.36 -0.75 4.35 3.86 1bynA12 LEU 219 HB2 -0.25 0.11 0.03 -0.04 1.64 1.48 1bynA12 LEU 219 HB3 -0.61 0.10 0.12 -0.04 1.64 1.21 1bynA12 LEU 219 HG -0.18 -0.00 -0.06 -0.04 1.64 1.36 1bynA12 LEU 219 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 1bynA12 LEU 219 HD23 -0.87 -0.00 -0.07 -0.04 0.89 -0.10 1bynA12 GLY 220 H -0.26 0.30 -0.12 -0.55 8.43 7.80 1bynA12 GLY 220 HA2 -0.09 0.02 0.14 -0.51 4.01 3.57 1bynA12 GLY 220 HA3 -0.09 0.06 0.27 -0.51 4.01 3.73 1bynA12 GLY 221 H -0.05 0.15 -0.15 -0.55 8.43 7.84 1bynA12 GLY 221 HA2 -0.02 0.00 0.40 -0.51 4.01 3.88 1bynA12 GLY 221 HA3 -0.03 0.01 0.26 -0.51 4.01 3.75 1bynA12 LYS 222 H -0.06 0.20 -0.48 -0.55 8.42 7.52 1bynA12 LYS 222 HA -0.05 0.07 0.57 -0.75 4.32 4.16 1bynA12 LYS 222 HB2 -0.08 0.15 0.20 -0.04 1.87 2.10 1bynA12 LYS 222 HB3 -0.10 -0.09 0.04 -0.04 1.79 1.60 1bynA12 LYS 222 HG2 -0.05 0.04 0.15 -0.04 1.46 1.56 1bynA12 LYS 222 HG3 -0.04 0.02 0.05 -0.04 1.46 1.44 1bynA12 LYS 222 HD2 -0.05 0.04 -0.15 -0.04 1.69 1.49 1bynA12 LYS 222 HD3 -0.07 -0.09 -0.07 -0.04 1.68 1.41 1bynA12 LYS 222 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 1bynA12 LYS 222 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.80 1bynA12 THR 223 H -0.06 0.34 0.14 -0.55 8.28 8.15 1bynA12 THR 223 HA -0.05 0.04 0.94 -0.75 4.39 4.56 1bynA12 THR 223 HB -0.04 -0.03 0.07 -0.04 4.32 4.28 1bynA12 THR 223 HG23 -0.04 0.00 -0.27 -0.04 1.22 0.87 1bynA12 LEU 224 H -0.09 0.44 0.26 -0.55 8.37 8.44 1bynA12 LEU 224 HA -0.25 0.02 0.48 -0.75 4.35 3.84 1bynA12 LEU 224 HB2 -0.11 -0.00 0.11 -0.04 1.64 1.60 1bynA12 LEU 224 HB3 -0.10 0.10 0.16 -0.04 1.64 1.76 1bynA12 LEU 224 HG -0.17 0.02 0.02 -0.04 1.64 1.46 1bynA12 LEU 224 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1bynA12 LEU 224 HD23 -0.16 -0.01 -0.17 -0.04 0.89 0.50 1bynA12 VAL 225 H -0.40 0.49 0.37 -0.55 8.24 8.14 1bynA12 VAL 225 HA -0.33 0.20 0.90 -0.75 4.13 4.14 1bynA12 VAL 225 HB -1.75 -0.02 0.05 -0.04 2.12 0.36 1bynA12 VAL 225 HG13 -0.24 0.00 -0.19 -0.04 0.97 0.50 1bynA12 VAL 225 HG23 -0.32 0.00 -0.19 -0.04 0.95 0.41 1bynA12 MET 226 H -0.48 0.53 0.25 -0.55 8.47 8.23 1bynA12 MET 226 HA -0.23 0.15 0.83 -0.75 4.52 4.52 1bynA12 MET 226 HB2 -1.00 0.03 0.14 -0.04 2.15 1.28 1bynA12 MET 226 HB3 -0.39 -0.03 -0.04 -0.04 2.03 1.52 1bynA12 MET 226 HG2 -0.21 -0.01 -0.13 -0.04 2.63 2.23 1bynA12 MET 226 HG3 -0.39 -0.04 -0.25 -0.04 2.56 1.84 1bynA12 MET 226 HE3 -0.79 0.00 -0.15 -0.04 2.10 1.12 1bynA12 ALA 227 H -0.06 0.47 0.12 -0.55 8.40 8.39 1bynA12 ALA 227 HA -0.10 0.21 1.05 -0.75 4.34 4.75 1bynA12 ALA 227 HB3 0.15 0.01 0.03 -0.04 1.41 1.55 1bynA12 VAL 228 H -0.10 0.43 0.21 -0.55 8.24 8.23 1bynA12 VAL 228 HA -0.08 0.04 0.61 -0.75 4.13 3.94 1bynA12 VAL 228 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 1bynA12 VAL 228 HG13 0.13 0.01 -0.16 -0.04 0.97 0.92 1bynA12 VAL 228 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.77 1bynA12 TYR 229 H -0.11 0.60 0.40 -0.55 8.29 8.64 1bynA12 TYR 229 HA -0.08 -0.05 0.80 -0.75 4.56 4.48 1bynA12 TYR 229 HB2 -0.85 0.15 0.10 -0.04 3.06 2.42 1bynA12 TYR 229 HB3 -0.56 0.01 -0.26 -0.04 2.98 2.13 1bynA12 TYR 229 HD2 -0.04 0.11 -0.22 -0.04 7.15 6.96 1bynA12 TYR 229 HE2 0.03 0.06 -0.12 -0.04 6.85 6.78 1bynA12 ASP 230 H 0.12 0.41 0.13 -0.55 8.40 8.51 1bynA12 ASP 230 HA 0.17 0.13 0.74 -0.75 4.63 4.93 1bynA12 ASP 230 HB2 0.07 0.03 0.05 -0.04 2.71 2.81 1bynA12 ASP 230 HB3 0.09 0.05 0.19 -0.04 2.70 2.98 1bynA12 PHE 231 H 0.35 0.69 0.25 -0.55 8.34 9.08 1bynA12 PHE 231 HA -0.30 0.05 0.51 -0.75 4.62 4.13 1bynA12 PHE 231 HB2 0.15 0.04 0.00 -0.04 3.15 3.31 1bynA12 PHE 231 HB3 0.05 -0.03 0.08 -0.04 3.06 3.11 1bynA12 PHE 231 HD2 -0.18 -0.03 -0.15 -0.04 7.28 6.88 1bynA12 PHE 231 HE2 0.00 -0.03 -0.10 -0.04 7.38 7.22 1bynA12 PHE 231 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 1bynA12 ASP 232 H -1.32 0.25 0.08 -0.55 8.40 6.86 1bynA12 ASP 232 HA -0.22 0.03 0.69 -0.75 4.63 4.38 1bynA12 ASP 232 HB2 -0.08 0.12 -0.41 -0.04 2.71 2.30 1bynA12 ASP 232 HB3 -0.06 -0.16 -0.19 -0.04 2.70 2.25 1bynA12 ARG 233 H -0.13 0.10 0.01 -0.55 8.46 7.89 1bynA12 ARG 233 HA -0.12 0.11 0.31 -0.75 4.34 3.88 1bynA12 ARG 233 HB2 0.23 0.01 0.08 -0.04 1.90 2.18 1bynA12 ARG 233 HB3 0.12 -0.11 0.15 -0.04 1.80 1.92 1bynA12 ARG 233 HG2 0.16 0.05 -0.12 -0.04 1.67 1.72 1bynA12 ARG 233 HG3 0.27 0.02 0.00 -0.04 1.67 1.92 1bynA12 ARG 233 HD2 0.12 0.02 -0.02 -0.04 3.22 3.29 1bynA12 ARG 233 HD3 0.14 -0.00 -0.01 -0.04 3.22 3.31 1bynA12 PHE 234 H 0.15 -0.02 0.04 -0.55 8.34 7.96 1bynA12 PHE 234 HA 0.00 0.15 0.59 -0.75 4.62 4.60 1bynA12 PHE 234 HB2 0.01 -0.01 0.08 -0.04 3.15 3.18 1bynA12 PHE 234 HB3 -0.00 -0.06 0.10 -0.04 3.06 3.05 1bynA12 PHE 234 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.18 1bynA12 PHE 234 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1bynA12 PHE 234 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1bynA12 SER 235 H 0.11 -0.10 -0.10 -0.55 8.46 7.83 1bynA12 SER 235 HA -0.06 0.09 0.43 -0.75 4.49 4.19 1bynA12 SER 235 HB2 0.10 -0.04 0.06 -0.04 3.95 4.03 1bynA12 SER 235 HB3 0.04 -0.01 -0.00 -0.04 3.93 3.91 1bynA12 LYS 236 H -0.01 0.05 0.10 -0.55 8.42 8.01 1bynA12 LYS 236 HA 0.01 0.10 0.51 -0.75 4.32 4.19 1bynA12 LYS 236 HB2 0.01 -0.03 0.06 -0.04 1.87 1.88 1bynA12 LYS 236 HB3 0.01 0.07 -0.02 -0.04 1.79 1.81 1bynA12 LYS 236 HG2 -0.05 -0.03 0.05 -0.04 1.46 1.38 1bynA12 LYS 236 HG3 -0.03 0.00 0.03 -0.04 1.46 1.42 1bynA12 LYS 236 HD2 -0.06 0.01 0.03 -0.04 1.69 1.63 1bynA12 LYS 236 HD3 -0.08 0.05 0.01 -0.04 1.68 1.62 1bynA12 LYS 236 HE2 -0.08 0.01 -0.00 -0.04 2.99 2.87 1bynA12 LYS 236 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.88 1bynA12 HIS 237 H 0.13 0.11 0.14 -0.55 8.41 8.24 1bynA12 HIS 237 HA 0.02 0.04 0.32 -0.75 4.63 4.25 1bynA12 HIS 237 HB2 0.01 -0.06 0.16 -0.04 3.26 3.34 1bynA12 HIS 237 HB3 0.18 0.09 -0.00 -0.04 3.20 3.42 1bynA12 HIS 237 HD2 -0.19 0.19 0.10 -0.04 6.97 7.03 1bynA12 HIS 237 HE1 0.10 -0.01 -0.03 -0.04 7.75 7.76 1bynA12 ASP 238 H 0.13 0.18 0.20 -0.55 8.40 8.36 1bynA12 ASP 238 HA 0.10 0.07 0.45 -0.75 4.63 4.49 1bynA12 ASP 238 HB2 0.06 -0.06 0.16 -0.04 2.71 2.82 1bynA12 ASP 238 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 1bynA12 ILE 239 H 0.03 0.16 0.20 -0.55 8.25 8.09 1bynA12 ILE 239 HA -0.75 -0.05 0.41 -0.75 4.18 3.03 1bynA12 ILE 239 HB -0.37 0.02 0.05 -0.04 1.89 1.56 1bynA12 ILE 239 HG12 -0.33 -0.00 -0.27 -0.04 1.49 0.86 1bynA12 ILE 239 HG13 -1.07 0.02 -0.05 -0.04 1.21 0.08 1bynA12 ILE 239 HG23 -0.07 0.03 -0.02 -0.04 0.93 0.83 1bynA12 ILE 239 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.55 1bynA12 ILE 240 H -0.34 0.24 0.36 -0.55 8.25 7.97 1bynA12 ILE 240 HA -0.05 0.13 0.62 -0.75 4.18 4.14 1bynA12 ILE 240 HB -0.05 0.06 0.03 -0.04 1.89 1.89 1bynA12 ILE 240 HG12 0.01 0.07 -0.13 -0.04 1.49 1.40 1bynA12 ILE 240 HG13 -0.04 -0.07 -0.13 -0.04 1.21 0.93 1bynA12 ILE 240 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1bynA12 ILE 240 HD13 0.06 -0.02 -0.31 -0.04 0.88 0.57 1bynA12 GLY 241 H -0.13 0.44 0.27 -0.55 8.43 8.46 1bynA12 GLY 241 HA2 -0.06 -0.01 0.25 -0.51 4.01 3.68 1bynA12 GLY 241 HA3 -0.01 0.07 0.36 -0.51 4.01 3.93 1bynA12 GLU 242 H 0.02 0.61 0.32 -0.55 8.60 9.00 1bynA12 GLU 242 HA -0.12 0.18 0.95 -0.75 4.29 4.55 1bynA12 GLU 242 HB2 -0.07 0.06 0.07 -0.04 2.09 2.12 1bynA12 GLU 242 HB3 -0.05 -0.01 -0.22 -0.04 1.99 1.68 1bynA12 GLU 242 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.15 1bynA12 GLU 242 HG3 0.00 0.05 -0.07 -0.04 2.34 2.27 1bynA12 PHE 243 H -0.30 0.55 0.37 -0.55 8.34 8.41 1bynA12 PHE 243 HA -0.03 0.07 0.48 -0.75 4.62 4.39 1bynA12 PHE 243 HB2 -0.02 0.02 0.16 -0.04 3.15 3.26 1bynA12 PHE 243 HB3 -0.01 0.24 0.17 -0.04 3.06 3.42 1bynA12 PHE 243 HD2 -0.05 0.03 -0.50 -0.04 7.28 6.71 1bynA12 PHE 243 HE2 -0.16 -0.05 -0.13 -0.04 7.38 7.00 1bynA12 PHE 243 HZ -0.01 0.05 -0.05 -0.04 7.32 7.27 1bynA12 LYS 244 H 0.14 0.18 0.19 -0.55 8.42 8.37 1bynA12 LYS 244 HA -0.08 0.26 0.97 -0.75 4.32 4.71 1bynA12 LYS 244 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1bynA12 LYS 244 HB3 -0.04 0.07 0.02 -0.04 1.79 1.79 1bynA12 LYS 244 HG2 -0.09 0.03 -0.22 -0.04 1.46 1.14 1bynA12 LYS 244 HG3 -0.00 -0.04 -0.14 -0.04 1.46 1.24 1bynA12 LYS 244 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.57 1bynA12 LYS 244 HD3 -0.05 0.04 -0.11 -0.04 1.68 1.53 1bynA12 LYS 244 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 1bynA12 LYS 244 HE3 0.01 -0.01 -0.12 -0.04 2.99 2.83 1bynA12 VAL 245 H -0.05 0.57 0.12 -0.55 8.24 8.33 1bynA12 VAL 245 HA 0.03 0.21 0.78 -0.75 4.13 4.40 1bynA12 VAL 245 HB -0.06 -0.09 0.05 -0.04 2.12 1.98 1bynA12 VAL 245 HG13 0.04 0.01 -0.15 -0.04 0.97 0.82 1bynA12 VAL 245 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 1bynA12 PRO 246 HA -0.02 0.06 0.57 -0.51 4.44 4.55 1bynA12 PRO 246 HB2 -0.00 -0.07 0.09 -0.04 2.28 2.25 1bynA12 PRO 246 HB3 -0.01 0.11 0.07 -0.04 2.02 2.16 1bynA12 PRO 246 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 1bynA12 PRO 246 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 1bynA12 PRO 246 HD2 0.01 0.10 0.19 -0.04 3.68 3.93 1bynA12 PRO 246 HD3 0.01 0.22 -0.03 -0.04 3.65 3.80 1bynA12 MET 247 H -0.00 0.50 0.41 -0.55 8.47 8.83 1bynA12 MET 247 HA 0.11 0.01 0.43 -0.75 4.52 4.32 1bynA12 MET 247 HB2 -0.01 0.48 0.22 -0.04 2.15 2.80 1bynA12 MET 247 HB3 0.09 -0.12 -0.11 -0.04 2.03 1.85 1bynA12 MET 247 HG2 -0.02 0.03 0.02 -0.04 2.63 2.62 1bynA12 MET 247 HG3 0.21 -0.09 0.02 -0.04 2.56 2.66 1bynA12 MET 247 HE3 0.11 -0.02 -0.04 -0.04 2.10 2.11 1bynA12 ASN 248 H 0.00 0.27 -0.10 -0.55 8.53 8.16 1bynA12 ASN 248 HA 0.02 0.05 0.48 -0.75 4.76 4.57 1bynA12 ASN 248 HB2 -0.01 0.08 0.00 -0.04 2.88 2.91 1bynA12 ASN 248 HB3 -0.00 0.00 -0.03 -0.04 2.79 2.72 1bynA12 ASN 248 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.92 1bynA12 ASN 248 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1bynA12 THR 249 H -0.00 0.26 -0.47 -0.55 8.28 7.52 1bynA12 THR 249 HA -0.01 0.08 0.62 -0.75 4.39 4.34 1bynA12 THR 249 HB -0.01 -0.04 0.08 -0.04 4.32 4.31 1bynA12 THR 249 HG23 -0.00 -0.02 0.00 -0.04 1.22 1.16 1bynA12 VAL 250 H -0.05 0.20 -0.34 -0.55 8.24 7.50 1bynA12 VAL 250 HA -0.17 0.03 0.56 -0.75 4.13 3.80 1bynA12 VAL 250 HB -0.48 0.07 0.10 -0.04 2.12 1.77 1bynA12 VAL 250 HG13 -0.62 -0.02 -0.19 -0.04 0.97 0.10 1bynA12 VAL 250 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 1bynA12 ASP 251 H -0.13 0.18 0.13 -0.55 8.40 8.04 1bynA12 ASP 251 HA 0.02 0.11 0.62 -0.75 4.63 4.62 1bynA12 ASP 251 HB2 0.03 -0.04 0.05 -0.04 2.71 2.71 1bynA12 ASP 251 HB3 -0.00 0.09 0.07 -0.04 2.70 2.82 1bynA12 PHE 252 H 0.28 0.23 0.07 -0.55 8.34 8.38 1bynA12 PHE 252 HA 0.15 0.12 0.44 -0.75 4.62 4.58 1bynA12 PHE 252 HB2 0.37 0.01 0.13 -0.04 3.15 3.62 1bynA12 PHE 252 HB3 0.25 -0.03 0.12 -0.04 3.06 3.36 1bynA12 PHE 252 HD2 0.14 -0.06 -0.11 -0.04 7.28 7.21 1bynA12 PHE 252 HE2 0.01 0.07 -0.15 -0.04 7.38 7.26 1bynA12 PHE 252 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.21 1bynA12 GLY 253 H 0.14 0.21 -0.47 -0.55 8.43 7.77 1bynA12 GLY 253 HA2 0.17 0.11 0.62 -0.51 4.01 4.39 1bynA12 GLY 253 HA3 0.12 0.04 0.27 -0.51 4.01 3.94 1bynA12 HIS 254 H 0.15 0.27 0.04 -0.55 8.41 8.33 1bynA12 HIS 254 HA 0.11 0.05 0.38 -0.75 4.63 4.42 1bynA12 HIS 254 HB2 0.05 0.03 -0.06 -0.04 3.26 3.25 1bynA12 HIS 254 HB3 0.03 0.04 0.00 -0.04 3.20 3.24 1bynA12 HIS 254 HD2 0.06 0.06 0.10 -0.04 6.97 7.14 1bynA12 HIS 254 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 1bynA12 VAL 255 H -0.33 0.07 0.04 -0.55 8.24 7.47 1bynA12 VAL 255 HA -0.02 0.13 0.32 -0.75 4.13 3.80 1bynA12 VAL 255 HB -0.10 -0.07 -0.08 -0.04 2.12 1.82 1bynA12 VAL 255 HG13 -0.43 -0.00 -0.02 -0.04 0.97 0.48 1bynA12 VAL 255 HG23 -0.06 0.02 -0.42 -0.04 0.95 0.45 1bynA12 THR 256 H -0.03 0.37 0.24 -0.55 8.28 8.31 1bynA12 THR 256 HA -0.06 0.10 0.60 -0.75 4.39 4.27 1bynA12 THR 256 HB -0.04 -0.03 0.21 -0.04 4.32 4.41 1bynA12 THR 256 HG23 -0.09 0.00 -0.10 -0.04 1.22 0.99 1bynA12 GLU 257 H -0.10 0.21 0.22 -0.55 8.60 8.38 1bynA12 GLU 257 HA -0.29 0.34 0.98 -0.75 4.29 4.57 1bynA12 GLU 257 HB2 -0.08 0.02 0.17 -0.04 2.09 2.16 1bynA12 GLU 257 HB3 -0.13 -0.02 0.02 -0.04 1.99 1.82 1bynA12 GLU 257 HG2 -0.13 0.01 -0.05 -0.04 2.34 2.12 1bynA12 GLU 257 HG3 -0.10 -0.04 -0.25 -0.04 2.34 1.91 1bynA12 GLU 258 H -0.49 0.49 0.28 -0.55 8.60 8.34 1bynA12 GLU 258 HA -0.09 0.07 0.62 -0.75 4.29 4.13 1bynA12 GLU 258 HB2 -0.01 0.07 0.00 -0.04 2.09 2.11 1bynA12 GLU 258 HB3 -0.08 0.12 -0.06 -0.04 1.99 1.93 1bynA12 GLU 258 HG2 -0.31 -0.05 -0.26 -0.04 2.34 1.68 1bynA12 GLU 258 HG3 -0.09 -0.01 -0.25 -0.04 2.34 1.96 1bynA12 TRP 259 H 0.15 0.17 0.15 -0.55 7.97 7.90 1bynA12 TRP 259 HA 0.05 0.07 0.46 -0.75 4.62 4.44 1bynA12 TRP 259 HB2 -0.01 0.01 0.08 -0.04 3.23 3.26 1bynA12 TRP 259 HB3 0.01 0.03 -0.16 -0.04 3.23 3.06 1bynA12 TRP 259 HD1 -0.01 0.01 0.01 -0.04 7.22 7.18 1bynA12 TRP 259 HE1 -0.00 0.01 -0.05 -0.04 10.20 10.12 1bynA12 TRP 259 HE3 0.07 -0.04 -0.39 -0.04 7.59 7.19 1bynA12 TRP 259 HZ2 0.01 0.00 -0.08 -0.04 7.44 7.34 1bynA12 TRP 259 HZ3 0.07 0.10 -0.01 -0.04 7.13 7.25 1bynA12 TRP 259 HH2 0.03 -0.00 -0.20 -0.04 7.19 6.97 1bynA12 ARG 260 H 0.27 0.42 0.09 -0.55 8.46 8.69 1bynA12 ARG 260 HA -0.10 0.11 0.78 -0.75 4.34 4.38 1bynA12 ARG 260 HB2 -0.14 0.07 0.02 -0.04 1.90 1.80 1bynA12 ARG 260 HB3 -1.55 0.03 -0.10 -0.04 1.80 0.14 1bynA12 ARG 260 HG2 -0.00 0.06 -0.21 -0.04 1.67 1.48 1bynA12 ARG 260 HG3 0.03 -0.02 -0.11 -0.04 1.67 1.53 1bynA12 ARG 260 HD2 -0.21 -0.05 0.09 -0.04 3.22 3.01 1bynA12 ARG 260 HD3 -0.09 -0.00 0.00 -0.04 3.22 3.09 1bynA12 ASP 261 H -0.16 0.14 0.11 -0.55 8.40 7.94 1bynA12 ASP 261 HA 0.05 0.06 0.34 -0.75 4.63 4.33 1bynA12 ASP 261 HB2 0.01 0.11 0.00 -0.04 2.71 2.79 1bynA12 ASP 261 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 1bynA12 LEU 262 H 0.16 0.38 0.27 -0.55 8.37 8.64 1bynA12 LEU 262 HA 0.31 0.11 0.54 -0.75 4.35 4.55 1bynA12 LEU 262 HB2 0.13 -0.05 -0.06 -0.04 1.64 1.62 1bynA12 LEU 262 HB3 0.10 -0.03 -0.15 -0.04 1.64 1.51 1bynA12 LEU 262 HG 0.36 -0.04 -0.08 -0.04 1.64 1.84 1bynA12 LEU 262 HD13 0.15 -0.01 -0.19 -0.04 0.93 0.84 1bynA12 LEU 262 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 1bynA12 GLN 263 H 0.12 0.44 0.31 -0.55 8.47 8.79 1bynA12 GLN 263 HA 0.04 0.17 0.92 -0.75 4.36 4.73 1bynA12 GLN 263 HB2 0.06 0.04 0.18 -0.04 2.15 2.38 1bynA12 GLN 263 HB3 0.03 0.04 0.15 -0.04 2.02 2.21 1bynA12 GLN 263 HG2 0.03 0.20 0.05 -0.04 2.40 2.63 1bynA12 GLN 263 HG3 0.04 -0.06 -0.21 -0.04 2.39 2.13 1bynA12 GLN 263 HE21 0.02 0.06 0.04 -0.04 6.97 7.05 1bynA12 GLN 263 HE22 0.01 -0.05 0.04 -0.04 7.69 7.66 1bynA12 SER 264 H 0.02 0.26 0.19 -0.55 8.46 8.39 1bynA12 SER 264 HA -0.00 0.10 0.28 -0.75 4.49 4.12 1bynA12 SER 264 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 1bynA12 SER 264 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 1bynA12 ALA 265 H -0.02 0.26 0.17 -0.55 8.40 8.26 1bynA12 ALA 265 HA -0.00 0.12 0.78 -0.75 4.34 4.48 1bynA12 ALA 265 HB3 -0.04 0.00 -0.05 -0.04 1.41 1.28 1bynA12 GLU 266 H 0.00 0.20 -0.00 -0.55 8.60 8.26 1bynA12 GLU 266 HA -0.00 0.22 0.68 -0.75 4.29 4.43 1bynA12 GLU 266 HB2 0.00 0.04 -0.09 -0.04 2.09 2.00 1bynA12 GLU 266 HB3 0.01 -0.00 0.15 -0.04 1.99 2.10 1bynA12 GLU 266 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1bynA12 GLU 266 HG3 0.00 0.05 -0.02 -0.04 2.34 2.33 1bynA12 LYS 267 H 0.00 0.28 -0.24 -0.55 8.42 7.91 1bynA12 LYS 267 HA 0.02 0.17 0.46 -0.75 4.32 4.21 1bynA12 LYS 267 HB2 0.05 -0.01 -0.05 -0.04 1.87 1.81 1bynA12 LYS 267 HB3 0.05 0.01 0.06 -0.04 1.79 1.88 1bynA12 LYS 267 HG2 0.04 0.01 0.03 -0.04 1.46 1.49 1bynA12 LYS 267 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 1bynA12 LYS 267 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.70 1bynA12 LYS 267 HD3 0.17 -0.02 -0.02 -0.04 1.68 1.77 1bynA12 LYS 267 HE2 0.20 -0.04 0.07 -0.04 2.99 3.18 1bynA12 LYS 267 HE3 0.09 -0.02 0.02 -0.04 2.99 3.04