============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 3 1.000 102.920 31.854 60.949 -99.200 -91.000 HIS 4 0.900 94.303 37.348 59.083 -99.200 -91.000 PHE 5 1.000 94.546 29.556 60.331 -99.200 -91.000 PHE 10 1.000 86.592 30.510 62.035 -99.200 -91.000 PHE 14 1.000 74.896 20.226 62.298 -99.200 -91.000 TYR 18 0.840 65.031 29.820 66.611 -99.200 -91.000 HIS 20 0.900 77.336 30.200 61.341 -99.200 -91.000 PHE 27 1.000 94.728 25.569 64.672 -99.200 -91.000 TYR 40 0.840 96.297 20.733 70.493 -99.200 -91.000 PHE 45 1.000 75.963 27.078 69.820 -99.200 -91.000 HIS 56 0.900 76.477 18.207 70.541 -99.200 -91.000 HIS 57 0.900 78.964 10.530 71.128 -99.200 -91.000 TYR 62 0.840 84.153 19.162 71.919 -99.200 -91.000 TYR 84 0.840 79.283 21.558 85.636 -99.200 -91.000 TYR 100 0.840 78.432 19.192 74.579 -99.200 -91.000 TYR 101 0.840 70.728 19.446 78.049 -99.200 -91.000 PHE 126 1.000 85.865 17.646 65.548 -99.200 -91.000 PHE 129 1.000 79.717 9.806 66.325 -99.200 -91.000 PHE 130 1.000 74.393 17.689 66.854 -99.200 -91.000 TYR 140 0.840 74.069 8.550 68.593 -99.200 -91.000 PHE 144 1.000 73.335 0.796 66.495 -99.200 -91.000 TYR 153 0.840 66.045 1.763 71.702 -99.200 -91.000 PHE 157 1.000 62.131 0.626 61.940 -99.200 -91.000 PHE 165 1.000 65.071 6.039 64.162 -99.200 -91.000 HIS 185 0.900 68.145 20.576 91.150 -99.200 -91.000 PHE 201 1.000 89.370 26.328 84.483 -99.200 -91.000 TYR 210 0.840 102.095 40.674 81.591 -99.200 -91.000 PHE 218 1.000 91.891 39.898 84.687 -99.200 -91.000 PHE 234 1.000 99.063 30.452 77.815 -99.200 -91.000 PHE 246 1.000 100.508 41.846 75.284 -99.200 -91.000 HIS 249 0.900 104.448 39.523 73.850 -99.200 -91.000 PHE 250 1.000 111.483 35.629 73.094 -99.200 -91.000 TYR 279 0.840 105.694 35.052 58.566 -99.200 -91.000 PHE 289 1.000 98.794 36.308 63.648 -99.200 -91.000 TYR 295 0.840 108.292 31.848 64.585 -99.200 -91.000 PHE 307 1.000 94.524 39.612 72.712 -99.200 -91.000 PHE 308 1.000 87.945 35.394 76.112 -99.200 -91.000 PHE 310 1.000 91.082 28.425 73.417 -99.200 -91.000 PHE 321 1.000 106.072 41.776 77.636 -99.200 -91.000 PHE 342 1.000 121.593 44.874 70.544 -99.200 -91.000 TYR 360 0.840 104.298 43.847 82.268 -99.200 -91.000 PHE 361 1.000 98.587 45.151 78.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uikA1 ASN 148 HA 0.14 -0.03 0.25 -0.75 4.76 4.37 1uikA1 ASN 148 HB2 0.18 0.04 0.16 -0.04 2.88 3.22 1uikA1 ASN 148 HB3 0.13 -0.01 0.21 -0.04 2.79 3.07 1uikA1 ASN 148 HD21 0.48 -0.04 -0.23 -0.04 7.03 7.20 1uikA1 ASN 148 HD22 0.26 0.38 0.10 -0.04 7.74 8.44 1uikA1 PRO 149 HA -0.38 0.13 0.49 -0.51 4.44 4.18 1uikA1 PRO 149 HB2 -0.50 -0.01 0.05 -0.04 2.28 1.79 1uikA1 PRO 149 HB3 -0.30 -0.01 0.11 -0.04 2.02 1.78 1uikA1 PRO 149 HG2 -1.87 0.05 -0.02 -0.04 2.03 0.15 1uikA1 PRO 149 HG3 -0.52 0.01 0.04 -0.04 2.03 1.51 1uikA1 PRO 149 HD2 -0.27 0.07 0.18 -0.04 3.68 3.62 1uikA1 PRO 149 HD3 -0.15 0.17 0.15 -0.04 3.65 3.78 1uikA1 PHE 150 H -0.49 0.05 -0.42 -0.55 8.34 6.93 1uikA1 PHE 150 HA -0.20 0.17 0.71 -0.75 4.62 4.55 1uikA1 PHE 150 HB2 -0.66 -0.03 -0.04 -0.04 3.15 2.38 1uikA1 PHE 150 HB3 -0.81 0.20 0.19 -0.04 3.06 2.61 1uikA1 PHE 150 HD2 -0.40 -0.00 -0.07 -0.04 7.28 6.77 1uikA1 PHE 150 HE2 -1.08 0.01 -0.09 -0.04 7.38 6.17 1uikA1 PHE 150 HZ -0.25 -0.01 -0.04 -0.04 7.32 6.98 1uikA1 HIS 151 H -0.13 0.33 -0.20 -0.55 8.41 7.86 1uikA1 HIS 151 HA 0.10 0.16 0.88 -0.75 4.63 5.02 1uikA1 HIS 151 HB2 0.23 -0.04 0.01 -0.04 3.26 3.42 1uikA1 HIS 151 HB3 -0.00 0.11 0.14 -0.04 3.20 3.40 1uikA1 HIS 151 HD2 0.28 0.13 0.02 -0.04 6.97 7.36 1uikA1 HIS 151 HE1 0.09 0.03 0.05 -0.04 7.75 7.88 1uikA1 PHE 152 H 0.50 0.72 0.32 -0.55 8.34 9.34 1uikA1 PHE 152 HA -0.08 0.14 0.99 -0.75 4.62 4.91 1uikA1 PHE 152 HB2 0.08 -0.00 0.17 -0.04 3.15 3.35 1uikA1 PHE 152 HB3 -0.10 -0.01 0.03 -0.04 3.06 2.94 1uikA1 PHE 152 HD2 -0.06 0.00 -0.16 -0.04 7.28 7.03 1uikA1 PHE 152 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.24 1uikA1 PHE 152 HZ 0.05 0.10 0.06 -0.04 7.32 7.49 1uikA1 ASN 153 H -0.12 0.16 0.10 -0.55 8.53 8.13 1uikA1 ASN 153 HA 0.16 0.21 0.87 -0.75 4.76 5.25 1uikA1 ASN 153 HB2 0.03 -0.09 0.19 -0.04 2.88 2.97 1uikA1 ASN 153 HB3 -0.20 0.08 0.05 -0.04 2.79 2.67 1uikA1 ASN 153 HD21 -0.07 0.05 0.01 -0.04 7.03 6.98 1uikA1 ASN 153 HD22 -0.08 0.04 0.02 -0.04 7.74 7.68 1uikA1 SER 154 H 0.09 0.17 0.13 -0.55 8.46 8.30 1uikA1 SER 154 HA 0.19 0.12 0.32 -0.75 4.49 4.36 1uikA1 SER 154 HB2 0.04 -0.04 0.11 -0.04 3.95 4.02 1uikA1 SER 154 HB3 0.04 0.05 -0.03 -0.04 3.93 3.95 1uikA1 LYS 155 H 0.06 0.03 -0.25 -0.55 8.42 7.70 1uikA1 LYS 155 HA 0.06 0.10 0.43 -0.75 4.32 4.16 1uikA1 LYS 155 HB2 0.01 -0.02 0.01 -0.04 1.87 1.82 1uikA1 LYS 155 HB3 0.01 0.05 0.08 -0.04 1.79 1.90 1uikA1 LYS 155 HG2 0.02 0.04 0.04 -0.04 1.46 1.51 1uikA1 LYS 155 HG3 0.02 -0.10 0.03 -0.04 1.46 1.38 1uikA1 LYS 155 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1uikA1 LYS 155 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1uikA1 LYS 155 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1uikA1 LYS 155 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1uikA1 ARG 156 H 0.15 0.52 -0.38 -0.55 8.46 8.19 1uikA1 ARG 156 HA 0.03 0.15 0.72 -0.75 4.34 4.48 1uikA1 ARG 156 HB2 0.08 0.07 0.01 -0.04 1.90 2.02 1uikA1 ARG 156 HB3 0.15 -0.03 0.15 -0.04 1.80 2.03 1uikA1 ARG 156 HG2 0.02 -0.14 0.09 -0.04 1.67 1.60 1uikA1 ARG 156 HG3 -0.04 0.06 0.16 -0.04 1.67 1.80 1uikA1 ARG 156 HD2 -0.05 0.04 -0.00 -0.04 3.22 3.16 1uikA1 ARG 156 HD3 -0.01 0.03 -0.39 -0.04 3.22 2.81 1uikA1 PHE 157 H 0.32 0.35 -0.18 -0.55 8.34 8.27 1uikA1 PHE 157 HA -0.02 0.13 0.75 -0.75 4.62 4.73 1uikA1 PHE 157 HB2 -0.00 0.07 0.03 -0.04 3.15 3.20 1uikA1 PHE 157 HB3 -0.03 -0.06 -0.14 -0.04 3.06 2.80 1uikA1 PHE 157 HD2 -0.01 -0.02 -0.28 -0.04 7.28 6.93 1uikA1 PHE 157 HE2 0.02 0.00 -0.20 -0.04 7.38 7.16 1uikA1 PHE 157 HZ 0.03 0.06 -0.11 -0.04 7.32 7.26 1uikA1 GLN 158 H 0.11 0.54 0.26 -0.55 8.47 8.84 1uikA1 GLN 158 HA 0.06 0.14 0.92 -0.75 4.36 4.72 1uikA1 GLN 158 HB2 -0.01 0.06 -0.03 -0.04 2.15 2.14 1uikA1 GLN 158 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.95 1uikA1 GLN 158 HG2 -0.00 0.01 0.10 -0.04 2.40 2.47 1uikA1 GLN 158 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.29 1uikA1 GLN 158 HE21 -0.06 0.03 0.04 -0.04 6.97 6.93 1uikA1 GLN 158 HE22 -0.02 -0.08 0.08 -0.04 7.69 7.63 1uikA1 THR 159 H 0.06 0.17 0.12 -0.55 8.28 8.08 1uikA1 THR 159 HA 0.16 0.08 0.69 -0.75 4.39 4.57 1uikA1 THR 159 HB 0.04 0.01 0.09 -0.04 4.32 4.42 1uikA1 THR 159 HG23 0.08 0.01 -0.26 -0.04 1.22 1.01 1uikA1 LEU 160 H 0.08 0.58 0.47 -0.55 8.37 8.96 1uikA1 LEU 160 HA -0.28 0.18 0.87 -0.75 4.35 4.36 1uikA1 LEU 160 HB2 0.06 -0.01 0.07 -0.04 1.64 1.72 1uikA1 LEU 160 HB3 -0.35 -0.03 0.02 -0.04 1.64 1.24 1uikA1 LEU 160 HG 0.00 0.03 -0.09 -0.04 1.64 1.55 1uikA1 LEU 160 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 1uikA1 LEU 160 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.65 1uikA1 PHE 161 H 0.15 0.42 0.35 -0.55 8.34 8.71 1uikA1 PHE 161 HA -0.03 0.18 0.78 -0.75 4.62 4.80 1uikA1 PHE 161 HB2 0.04 -0.04 0.06 -0.04 3.15 3.16 1uikA1 PHE 161 HB3 -0.04 -0.12 0.01 -0.04 3.06 2.87 1uikA1 PHE 161 HD2 -0.06 -0.05 -0.03 -0.04 7.28 7.10 1uikA1 PHE 161 HE2 -0.04 0.03 -0.11 -0.04 7.38 7.22 1uikA1 PHE 161 HZ -0.15 0.02 -0.06 -0.04 7.32 7.09 1uikA1 LYS 162 H 0.08 0.28 0.17 -0.55 8.42 8.39 1uikA1 LYS 162 HA 0.01 0.27 0.88 -0.75 4.32 4.73 1uikA1 LYS 162 HB2 -0.35 0.03 -0.16 -0.04 1.87 1.34 1uikA1 LYS 162 HB3 -0.16 -0.01 0.01 -0.04 1.79 1.58 1uikA1 LYS 162 HG2 -0.22 -0.02 -0.20 -0.04 1.46 0.99 1uikA1 LYS 162 HG3 -0.49 0.07 0.10 -0.04 1.46 1.11 1uikA1 LYS 162 HD2 -1.08 -0.02 -0.05 -0.04 1.69 0.51 1uikA1 LYS 162 HD3 -0.27 -0.01 -0.06 -0.04 1.68 1.29 1uikA1 LYS 162 HE2 -0.32 0.02 -0.06 -0.04 2.99 2.59 1uikA1 LYS 162 HE3 -0.15 -0.01 -0.06 -0.04 2.99 2.72 1uikA1 ASN 163 H -0.02 0.77 0.38 -0.55 8.53 9.12 1uikA1 ASN 163 HA -0.07 0.15 0.47 -0.75 4.76 4.57 1uikA1 ASN 163 HB2 -0.05 -0.06 0.24 -0.04 2.88 2.96 1uikA1 ASN 163 HB3 0.00 0.15 -0.07 -0.04 2.79 2.83 1uikA1 ASN 163 HD21 0.19 0.46 0.08 -0.04 7.03 7.72 1uikA1 ASN 163 HD22 0.07 -0.03 0.01 -0.04 7.74 7.76 1uikA1 GLN 164 H -0.18 0.16 0.17 -0.55 8.47 8.07 1uikA1 GLN 164 HA -0.15 0.12 0.38 -0.75 4.36 3.96 1uikA1 GLN 164 HB2 -0.32 0.05 0.08 -0.04 2.15 1.92 1uikA1 GLN 164 HB3 -0.23 0.01 0.14 -0.04 2.02 1.90 1uikA1 GLN 164 HG2 -0.59 -0.14 0.13 -0.04 2.40 1.76 1uikA1 GLN 164 HG3 -1.63 0.06 -0.12 -0.04 2.39 0.66 1uikA1 GLN 164 HE21 -0.11 0.03 0.05 -0.04 6.97 6.90 1uikA1 GLN 164 HE22 -0.19 -0.04 0.08 -0.04 7.69 7.49 1uikA1 TYR 165 H -0.13 -0.02 -0.28 -0.55 8.29 7.31 1uikA1 TYR 165 HA 0.00 0.20 0.68 -0.75 4.56 4.70 1uikA1 TYR 165 HB2 0.03 0.03 -0.16 -0.04 3.06 2.92 1uikA1 TYR 165 HB3 0.03 0.03 -0.16 -0.04 2.98 2.85 1uikA1 TYR 165 HD2 0.01 0.12 -0.05 -0.04 7.15 7.19 1uikA1 TYR 165 HE2 0.00 0.02 0.00 -0.04 6.85 6.83 1uikA1 GLY 166 H 0.09 0.13 -0.06 -0.55 8.43 8.04 1uikA1 GLY 166 HA2 0.02 0.24 0.69 -0.51 4.01 4.45 1uikA1 GLY 166 HA3 0.15 -0.02 0.31 -0.51 4.01 3.94 1uikA1 HIS 167 H 0.07 0.68 0.34 -0.55 8.41 8.95 1uikA1 HIS 167 HA 0.11 0.18 1.03 -0.75 4.63 5.20 1uikA1 HIS 167 HB2 0.00 0.00 -0.12 -0.04 3.26 3.11 1uikA1 HIS 167 HB3 -0.01 -0.03 0.13 -0.04 3.20 3.25 1uikA1 HIS 167 HD2 0.09 0.13 0.07 -0.04 6.97 7.22 1uikA1 HIS 167 HE1 -0.01 -0.00 -0.09 -0.04 7.75 7.61 1uikA1 VAL 168 H 0.46 0.80 0.41 -0.55 8.24 9.36 1uikA1 VAL 168 HA 0.37 0.34 1.19 -0.75 4.13 5.27 1uikA1 VAL 168 HB 0.39 -0.14 0.22 -0.04 2.12 2.55 1uikA1 VAL 168 HG13 0.24 0.02 -0.09 -0.04 0.97 1.10 1uikA1 VAL 168 HG23 0.34 -0.01 -0.13 -0.04 0.95 1.11 1uikA1 ARG 169 H 0.13 0.73 0.41 -0.55 8.46 9.18 1uikA1 ARG 169 HA 0.11 0.11 0.97 -0.75 4.34 4.78 1uikA1 ARG 169 HB2 0.13 0.07 -0.09 -0.04 1.90 1.96 1uikA1 ARG 169 HB3 -0.01 -0.06 -0.20 -0.04 1.80 1.49 1uikA1 ARG 169 HG2 -0.20 0.02 -0.12 -0.04 1.67 1.33 1uikA1 ARG 169 HG3 0.06 -0.01 -0.18 -0.04 1.67 1.49 1uikA1 ARG 169 HD2 -0.13 0.01 -0.21 -0.04 3.22 2.85 1uikA1 ARG 169 HD3 -0.66 -0.03 -0.18 -0.04 3.22 2.31 1uikA1 VAL 170 H 0.10 0.66 0.38 -0.55 8.24 8.83 1uikA1 VAL 170 HA 0.10 0.20 1.16 -0.75 4.13 4.83 1uikA1 VAL 170 HB 0.11 -0.09 -0.09 -0.04 2.12 2.01 1uikA1 VAL 170 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 1uikA1 VAL 170 HG23 0.09 0.11 -0.05 -0.04 0.95 1.05 1uikA1 LEU 171 H -0.17 0.56 0.33 -0.55 8.37 8.54 1uikA1 LEU 171 HA -0.73 0.03 0.54 -0.75 4.35 3.45 1uikA1 LEU 171 HB2 -0.78 -0.05 0.10 -0.04 1.64 0.87 1uikA1 LEU 171 HB3 -0.57 -0.13 0.19 -0.04 1.64 1.09 1uikA1 LEU 171 HG -0.83 0.31 -0.07 -0.04 1.64 1.01 1uikA1 LEU 171 HD13 -0.87 0.00 -0.08 -0.04 0.93 -0.06 1uikA1 LEU 171 HD23 -1.03 -0.03 -0.05 -0.04 0.89 -0.26 1uikA1 GLN 172 H -0.30 0.40 0.28 -0.55 8.47 8.30 1uikA1 GLN 172 HA -0.13 0.03 0.45 -0.75 4.36 3.96 1uikA1 GLN 172 HB2 -0.05 -0.10 0.15 -0.04 2.15 2.12 1uikA1 GLN 172 HB3 -0.07 0.10 0.19 -0.04 2.02 2.20 1uikA1 GLN 172 HG2 -0.03 0.04 0.16 -0.04 2.40 2.53 1uikA1 GLN 172 HG3 0.02 0.07 -0.21 -0.04 2.39 2.23 1uikA1 GLN 172 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 1uikA1 GLN 172 HE22 0.32 0.04 -0.00 -0.04 7.69 8.01 1uikA1 ARG 173 H -0.08 0.07 0.17 -0.55 8.46 8.07 1uikA1 ARG 173 HA -0.14 0.17 0.47 -0.75 4.34 4.09 1uikA1 ARG 173 HB2 -0.01 -0.08 0.11 -0.04 1.90 1.88 1uikA1 ARG 173 HB3 0.02 -0.04 0.03 -0.04 1.80 1.76 1uikA1 ARG 173 HG2 0.01 0.22 0.11 -0.04 1.67 1.98 1uikA1 ARG 173 HG3 -0.02 -0.04 0.15 -0.04 1.67 1.71 1uikA1 ARG 173 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 1uikA1 ARG 173 HD3 -0.00 -0.07 0.04 -0.04 3.22 3.14 1uikA1 PHE 174 H -0.04 0.30 0.19 -0.55 8.34 8.23 1uikA1 PHE 174 HA -0.09 0.10 0.37 -0.75 4.62 4.24 1uikA1 PHE 174 HB2 -0.03 0.05 -0.03 -0.04 3.15 3.10 1uikA1 PHE 174 HB3 -0.02 -0.04 -0.02 -0.04 3.06 2.94 1uikA1 PHE 174 HD2 -0.23 0.17 0.03 -0.04 7.28 7.20 1uikA1 PHE 174 HE2 -0.26 -0.05 -0.21 -0.04 7.38 6.81 1uikA1 PHE 174 HZ -0.23 -0.05 -0.11 -0.04 7.32 6.88 1uikA1 ASN 175 H 0.12 0.08 -0.44 -0.55 8.53 7.74 1uikA1 ASN 175 HA 0.09 0.28 0.76 -0.75 4.76 5.14 1uikA1 ASN 175 HB2 0.05 -0.01 0.06 -0.04 2.88 2.93 1uikA1 ASN 175 HB3 0.08 -0.04 -0.24 -0.04 2.79 2.54 1uikA1 ASN 175 HD21 0.04 0.04 -0.04 -0.04 7.03 7.02 1uikA1 ASN 175 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.69 1uikA1 LYS 176 H 0.07 0.51 -0.42 -0.55 8.42 8.02 1uikA1 LYS 176 HA 0.01 0.05 0.40 -0.75 4.32 4.03 1uikA1 LYS 176 HB2 0.00 -0.06 0.11 -0.04 1.87 1.89 1uikA1 LYS 176 HB3 0.03 -0.01 0.11 -0.04 1.79 1.88 1uikA1 LYS 176 HG2 -0.00 0.02 -0.29 -0.04 1.46 1.15 1uikA1 LYS 176 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 1uikA1 LYS 176 HD2 -0.02 -0.06 0.05 -0.04 1.69 1.63 1uikA1 LYS 176 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1uikA1 LYS 176 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1uikA1 LYS 176 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1uikA1 ARG 177 H 0.02 0.11 -0.04 -0.55 8.46 8.00 1uikA1 ARG 177 HA -0.02 0.08 0.47 -0.75 4.34 4.11 1uikA1 ARG 177 HB2 -0.08 -0.04 0.19 -0.04 1.90 1.93 1uikA1 ARG 177 HB3 -0.07 -0.00 0.02 -0.04 1.80 1.70 1uikA1 ARG 177 HG2 -0.05 -0.00 0.02 -0.04 1.67 1.60 1uikA1 ARG 177 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.63 1uikA1 ARG 177 HD2 -0.13 -0.01 0.01 -0.04 3.22 3.05 1uikA1 ARG 177 HD3 -0.11 -0.02 0.01 -0.04 3.22 3.07 1uikA1 SER 178 H -0.04 0.13 0.04 -0.55 8.46 8.04 1uikA1 SER 178 HA -0.03 0.22 0.80 -0.75 4.49 4.73 1uikA1 SER 178 HB2 -0.11 0.08 0.04 -0.04 3.95 3.92 1uikA1 SER 178 HB3 -0.14 0.07 0.11 -0.04 3.93 3.94 1uikA1 GLN 179 H -0.01 0.20 0.10 -0.55 8.47 8.22 1uikA1 GLN 179 HA 0.02 0.23 0.73 -0.75 4.36 4.58 1uikA1 GLN 179 HB2 0.02 -0.01 0.19 -0.04 2.15 2.30 1uikA1 GLN 179 HB3 0.01 0.11 0.05 -0.04 2.02 2.15 1uikA1 GLN 179 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1uikA1 GLN 179 HG3 0.02 -0.01 -0.06 -0.04 2.39 2.29 1uikA1 GLN 179 HE21 0.01 0.00 0.01 -0.04 6.97 6.96 1uikA1 GLN 179 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1uikA1 GLN 180 H -0.03 0.10 -0.51 -0.55 8.47 7.48 1uikA1 GLN 180 HA 0.04 0.15 0.55 -0.75 4.36 4.34 1uikA1 GLN 180 HB2 -0.07 -0.06 0.04 -0.04 2.15 2.02 1uikA1 GLN 180 HB3 -0.08 0.07 -0.09 -0.04 2.02 1.88 1uikA1 GLN 180 HG2 0.16 0.03 0.07 -0.04 2.40 2.62 1uikA1 GLN 180 HG3 0.08 0.01 0.05 -0.04 2.39 2.49 1uikA1 GLN 180 HE21 0.04 0.02 0.00 -0.04 6.97 7.00 1uikA1 GLN 180 HE22 -0.02 -0.06 0.00 -0.04 7.69 7.58 1uikA1 LEU 181 H 0.03 0.18 -0.43 -0.55 8.37 7.60 1uikA1 LEU 181 HA 0.02 0.21 0.75 -0.75 4.35 4.58 1uikA1 LEU 181 HB2 0.10 0.19 -0.12 -0.04 1.64 1.77 1uikA1 LEU 181 HB3 0.03 -0.07 0.03 -0.04 1.64 1.59 1uikA1 LEU 181 HG 0.06 -0.12 -0.33 -0.04 1.64 1.21 1uikA1 LEU 181 HD13 0.25 0.06 -0.00 -0.04 0.93 1.20 1uikA1 LEU 181 HD23 0.10 0.02 -0.11 -0.04 0.89 0.85 1uikA1 GLN 182 H 0.03 0.32 -0.38 -0.55 8.47 7.89 1uikA1 GLN 182 HA 0.04 0.07 0.30 -0.75 4.36 4.02 1uikA1 GLN 182 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1uikA1 GLN 182 HB3 0.02 0.01 -0.05 -0.04 2.02 1.96 1uikA1 GLN 182 HG2 0.03 -0.01 0.08 -0.04 2.40 2.46 1uikA1 GLN 182 HG3 0.02 0.17 0.13 -0.04 2.39 2.68 1uikA1 GLN 182 HE21 0.02 -0.04 0.03 -0.04 6.97 6.95 1uikA1 GLN 182 HE22 0.02 0.14 0.10 -0.04 7.69 7.90 1uikA1 ASN 183 H 0.01 0.15 -0.33 -0.55 8.53 7.80 1uikA1 ASN 183 HA 0.03 0.15 0.64 -0.75 4.76 4.83 1uikA1 ASN 183 HB2 -0.01 0.01 0.04 -0.04 2.88 2.88 1uikA1 ASN 183 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 1uikA1 ASN 183 HD21 0.02 0.01 -0.00 -0.04 7.03 7.01 1uikA1 ASN 183 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1uikA1 LEU 184 H 0.03 0.44 -0.57 -0.55 8.37 7.72 1uikA1 LEU 184 HA 0.08 0.17 0.83 -0.75 4.35 4.67 1uikA1 LEU 184 HB2 -0.11 0.21 0.01 -0.04 1.64 1.72 1uikA1 LEU 184 HB3 -0.41 -0.03 0.10 -0.04 1.64 1.26 1uikA1 LEU 184 HG -0.22 -0.05 -0.23 -0.04 1.64 1.09 1uikA1 LEU 184 HD13 -0.72 -0.00 -0.09 -0.04 0.93 0.08 1uikA1 LEU 184 HD23 -0.46 0.02 0.00 -0.04 0.89 0.42 1uikA1 ARG 185 H 0.08 0.38 -0.04 -0.55 8.46 8.32 1uikA1 ARG 185 HA 0.12 -0.00 0.34 -0.75 4.34 4.04 1uikA1 ARG 185 HB2 0.04 0.02 0.04 -0.04 1.90 1.96 1uikA1 ARG 185 HB3 0.06 0.01 0.17 -0.04 1.80 1.99 1uikA1 ARG 185 HG2 0.04 0.06 0.15 -0.04 1.67 1.89 1uikA1 ARG 185 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.48 1uikA1 ARG 185 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 1uikA1 ARG 185 HD3 0.03 0.01 0.08 -0.04 3.22 3.30 1uikA1 ASP 186 H 0.05 0.07 -0.42 -0.55 8.40 7.55 1uikA1 ASP 186 HA -0.07 -0.01 0.59 -0.75 4.63 4.39 1uikA1 ASP 186 HB2 -0.31 0.02 -0.00 -0.04 2.71 2.37 1uikA1 ASP 186 HB3 -0.36 0.04 0.09 -0.04 2.70 2.43 1uikA1 TYR 187 H 0.23 0.42 -0.22 -0.55 8.29 8.17 1uikA1 TYR 187 HA -0.00 0.40 1.11 -0.75 4.56 5.32 1uikA1 TYR 187 HB2 0.04 0.03 0.10 -0.04 3.06 3.18 1uikA1 TYR 187 HB3 0.04 -0.03 0.07 -0.04 2.98 3.01 1uikA1 TYR 187 HD2 -0.05 -0.01 -0.05 -0.04 7.15 6.99 1uikA1 TYR 187 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.77 1uikA1 ARG 188 H 0.08 0.49 0.39 -0.55 8.46 8.87 1uikA1 ARG 188 HA -0.11 0.15 0.71 -0.75 4.34 4.35 1uikA1 ARG 188 HB2 -0.08 -0.11 -0.06 -0.04 1.90 1.61 1uikA1 ARG 188 HB3 0.05 0.03 -0.01 -0.04 1.80 1.83 1uikA1 ARG 188 HG2 0.04 -0.07 -0.44 -0.04 1.67 1.16 1uikA1 ARG 188 HG3 0.25 -0.04 -0.16 -0.04 1.67 1.69 1uikA1 ARG 188 HD2 -0.08 0.09 0.24 -0.04 3.22 3.44 1uikA1 ARG 188 HD3 0.03 0.11 0.10 -0.04 3.22 3.43 1uikA1 ILE 189 H -0.25 0.24 0.18 -0.55 8.25 7.88 1uikA1 ILE 189 HA -0.13 0.29 1.08 -0.75 4.18 4.68 1uikA1 ILE 189 HB -0.23 -0.04 0.14 -0.04 1.89 1.71 1uikA1 ILE 189 HG12 0.06 -0.04 -0.19 -0.04 1.49 1.28 1uikA1 ILE 189 HG13 0.03 0.01 -0.08 -0.04 1.21 1.13 1uikA1 ILE 189 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1uikA1 ILE 189 HD13 -0.29 0.02 -0.07 -0.04 0.88 0.50 1uikA1 LEU 190 H -0.07 0.72 0.39 -0.55 8.37 8.86 1uikA1 LEU 190 HA 0.09 0.21 1.08 -0.75 4.35 4.98 1uikA1 LEU 190 HB2 -0.10 0.02 0.09 -0.04 1.64 1.61 1uikA1 LEU 190 HB3 0.04 -0.01 -0.12 -0.04 1.64 1.51 1uikA1 LEU 190 HG 0.22 -0.00 -0.20 -0.04 1.64 1.61 1uikA1 LEU 190 HD13 0.09 -0.02 -0.19 -0.04 0.93 0.77 1uikA1 LEU 190 HD23 0.21 0.01 -0.10 -0.04 0.89 0.98 1uikA1 GLU 191 H 0.14 0.87 0.42 -0.55 8.60 9.49 1uikA1 GLU 191 HA 0.10 0.26 1.16 -0.75 4.29 5.05 1uikA1 GLU 191 HB2 0.16 -0.01 -0.13 -0.04 2.09 2.07 1uikA1 GLU 191 HB3 0.02 -0.07 0.05 -0.04 1.99 1.94 1uikA1 GLU 191 HG2 -0.03 0.02 -0.12 -0.04 2.34 2.18 1uikA1 GLU 191 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 1uikA1 PHE 192 H 0.16 0.65 0.36 -0.55 8.34 8.96 1uikA1 PHE 192 HA 0.06 0.34 1.11 -0.75 4.62 5.36 1uikA1 PHE 192 HB2 0.10 -0.00 -0.14 -0.04 3.15 3.07 1uikA1 PHE 192 HB3 0.07 -0.07 0.03 -0.04 3.06 3.05 1uikA1 PHE 192 HD2 0.11 0.04 -0.13 -0.04 7.28 7.26 1uikA1 PHE 192 HE2 0.11 -0.04 -0.23 -0.04 7.38 7.18 1uikA1 PHE 192 HZ 0.10 -0.02 -0.21 -0.04 7.32 7.14 1uikA1 ASN 193 H -0.34 0.53 0.33 -0.55 8.53 8.50 1uikA1 ASN 193 HA -0.30 0.43 1.02 -0.75 4.76 5.16 1uikA1 ASN 193 HB2 -0.10 -0.06 0.13 -0.04 2.88 2.82 1uikA1 ASN 193 HB3 -0.11 0.01 0.03 -0.04 2.79 2.67 1uikA1 ASN 193 HD21 -0.10 0.01 -0.17 -0.04 7.03 6.74 1uikA1 ASN 193 HD22 -0.11 -0.00 -0.28 -0.04 7.74 7.30 1uikA1 SER 194 H -0.30 0.48 0.33 -0.55 8.46 8.43 1uikA1 SER 194 HA -0.15 0.20 1.03 -0.75 4.49 4.82 1uikA1 SER 194 HB2 0.01 0.09 0.06 -0.04 3.95 4.07 1uikA1 SER 194 HB3 -0.58 -0.09 -0.21 -0.04 3.93 3.02 1uikA1 LYS 195 H 0.05 0.63 0.28 -0.55 8.42 8.83 1uikA1 LYS 195 HA 0.01 0.02 0.53 -0.75 4.32 4.13 1uikA1 LYS 195 HB2 0.16 -0.01 0.07 -0.04 1.87 2.05 1uikA1 LYS 195 HB3 0.07 0.03 0.10 -0.04 1.79 1.95 1uikA1 LYS 195 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 1uikA1 LYS 195 HG3 0.07 0.06 0.09 -0.04 1.46 1.64 1uikA1 LYS 195 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1uikA1 LYS 195 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 1uikA1 LYS 195 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1uikA1 LYS 195 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1uikA1 PRO 196 HA 0.02 0.01 0.35 -0.51 4.44 4.32 1uikA1 PRO 196 HB2 0.02 0.01 -0.14 -0.04 2.28 2.13 1uikA1 PRO 196 HB3 0.02 0.07 -0.33 -0.04 2.02 1.73 1uikA1 PRO 196 HG2 0.02 0.08 -0.32 -0.04 2.03 1.77 1uikA1 PRO 196 HG3 0.01 0.06 -0.68 -0.04 2.03 1.38 1uikA1 PRO 196 HD2 0.04 0.08 0.07 -0.04 3.68 3.83 1uikA1 PRO 196 HD3 0.02 0.05 0.04 -0.04 3.65 3.73 1uikA1 ASN 197 H 0.02 0.29 0.16 -0.55 8.53 8.45 1uikA1 ASN 197 HA 0.00 0.07 0.43 -0.75 4.76 4.51 1uikA1 ASN 197 HB2 -0.01 0.11 -0.11 -0.04 2.88 2.83 1uikA1 ASN 197 HB3 -0.03 0.04 0.29 -0.04 2.79 3.05 1uikA1 ASN 197 HD21 0.01 -0.10 -0.27 -0.04 7.03 6.63 1uikA1 ASN 197 HD22 0.01 0.15 -0.04 -0.04 7.74 7.82 1uikA1 THR 198 H 0.03 0.16 0.14 -0.55 8.28 8.06 1uikA1 THR 198 HA -0.10 0.21 1.06 -0.75 4.39 4.81 1uikA1 THR 198 HB 0.05 -0.11 -0.01 -0.04 4.32 4.21 1uikA1 THR 198 HG23 -0.04 0.04 -0.28 -0.04 1.22 0.90 1uikA1 LEU 199 H -0.00 0.56 0.27 -0.55 8.37 8.65 1uikA1 LEU 199 HA 0.11 0.33 1.06 -0.75 4.35 5.10 1uikA1 LEU 199 HB2 0.01 -0.02 -0.18 -0.04 1.64 1.41 1uikA1 LEU 199 HB3 -0.03 -0.00 -0.07 -0.04 1.64 1.50 1uikA1 LEU 199 HG -0.00 -0.04 -0.61 -0.04 1.64 0.95 1uikA1 LEU 199 HD13 0.01 0.02 -0.19 -0.04 0.93 0.74 1uikA1 LEU 199 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.58 1uikA1 LEU 200 H 0.16 0.78 0.32 -0.55 8.37 9.08 1uikA1 LEU 200 HA 0.07 0.17 0.80 -0.75 4.35 4.64 1uikA1 LEU 200 HB2 -0.04 -0.04 0.02 -0.04 1.64 1.54 1uikA1 LEU 200 HB3 0.05 -0.15 0.23 -0.04 1.64 1.72 1uikA1 LEU 200 HG 0.02 0.19 -0.19 -0.04 1.64 1.62 1uikA1 LEU 200 HD13 -0.12 0.01 -0.10 -0.04 0.93 0.67 1uikA1 LEU 200 HD23 -0.48 -0.02 -0.13 -0.04 0.89 0.22 1uikA1 LEU 201 H 0.05 0.52 0.25 -0.55 8.37 8.64 1uikA1 LEU 201 HA 0.05 0.04 0.35 -0.75 4.35 4.04 1uikA1 LEU 201 HB2 0.12 -0.06 0.08 -0.04 1.64 1.73 1uikA1 LEU 201 HB3 0.09 -0.02 0.07 -0.04 1.64 1.73 1uikA1 LEU 201 HG -0.02 0.20 0.08 -0.04 1.64 1.86 1uikA1 LEU 201 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1uikA1 LEU 201 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1uikA1 PRO 202 HA 0.06 0.39 0.46 -0.51 4.44 4.84 1uikA1 PRO 202 HB2 0.11 -0.01 -0.02 -0.04 2.28 2.32 1uikA1 PRO 202 HB3 0.17 0.04 0.02 -0.04 2.02 2.21 1uikA1 PRO 202 HG2 0.07 -0.11 0.12 -0.04 2.03 2.07 1uikA1 PRO 202 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1uikA1 PRO 202 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 1uikA1 PRO 202 HD3 -0.03 0.14 0.14 -0.04 3.65 3.86 1uikA1 HIS 203 H -0.35 0.52 0.48 -0.55 8.41 8.51 1uikA1 HIS 203 HA -0.03 0.11 0.71 -0.75 4.63 4.66 1uikA1 HIS 203 HB2 -0.73 -0.02 -0.22 -0.04 3.26 2.25 1uikA1 HIS 203 HB3 -1.22 0.01 -0.22 -0.04 3.20 1.73 1uikA1 HIS 203 HD2 -0.28 -0.04 -0.31 -0.04 6.97 6.30 1uikA1 HIS 203 HE1 -0.48 -0.07 -0.15 -0.04 7.75 7.01 1uikA1 HIS 204 H -0.06 0.45 0.33 -0.55 8.41 8.60 1uikA1 HIS 204 HA -0.06 0.36 0.77 -0.75 4.63 4.95 1uikA1 HIS 204 HB2 -0.07 -0.11 -0.20 -0.04 3.26 2.85 1uikA1 HIS 204 HB3 -0.03 0.01 -0.41 -0.04 3.20 2.73 1uikA1 HIS 204 HD2 0.09 0.00 -0.04 -0.04 6.97 6.97 1uikA1 HIS 204 HE1 -0.98 -0.01 -0.10 -0.04 7.75 6.62 1uikA1 ALA 205 H 0.01 0.25 0.24 -0.55 8.40 8.36 1uikA1 ALA 205 HA 0.18 0.26 0.97 -0.75 4.34 5.00 1uikA1 ALA 205 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 1uikA1 ASP 206 H 0.26 0.34 0.16 -0.55 8.40 8.61 1uikA1 ASP 206 HA 0.02 0.14 0.77 -0.75 4.63 4.80 1uikA1 ASP 206 HB2 0.06 -0.03 0.25 -0.04 2.71 2.95 1uikA1 ASP 206 HB3 0.06 0.06 0.12 -0.04 2.70 2.90 1uikA1 ALA 207 H -0.12 0.51 -0.49 -0.55 8.40 7.75 1uikA1 ALA 207 HA -0.09 0.17 0.53 -0.75 4.34 4.19 1uikA1 ALA 207 HB3 -0.23 0.00 -0.32 -0.04 1.41 0.82 1uikA1 ASP 208 H -0.08 0.61 0.17 -0.55 8.40 8.55 1uikA1 ASP 208 HA -0.06 -0.04 0.57 -0.75 4.63 4.34 1uikA1 ASP 208 HB2 -0.04 0.07 0.18 -0.04 2.71 2.88 1uikA1 ASP 208 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.73 1uikA1 TYR 209 H 0.05 0.60 0.25 -0.55 8.29 8.64 1uikA1 TYR 209 HA -0.05 0.34 1.14 -0.75 4.56 5.24 1uikA1 TYR 209 HB2 -0.10 0.18 0.14 -0.04 3.06 3.25 1uikA1 TYR 209 HB3 -0.08 -0.07 -0.13 -0.04 2.98 2.66 1uikA1 TYR 209 HD2 -0.13 0.13 -0.29 -0.04 7.15 6.82 1uikA1 TYR 209 HE2 0.06 -0.03 -0.22 -0.04 6.85 6.62 1uikA1 LEU 210 H 0.04 0.52 0.18 -0.55 8.37 8.57 1uikA1 LEU 210 HA 0.07 0.14 0.87 -0.75 4.35 4.67 1uikA1 LEU 210 HB2 0.12 0.03 -0.10 -0.04 1.64 1.65 1uikA1 LEU 210 HB3 0.13 -0.03 0.19 -0.04 1.64 1.89 1uikA1 LEU 210 HG 0.22 -0.02 -0.24 -0.04 1.64 1.55 1uikA1 LEU 210 HD13 0.12 0.01 -0.22 -0.04 0.93 0.81 1uikA1 LEU 210 HD23 0.22 -0.00 -0.15 -0.04 0.89 0.92 1uikA1 ILE 211 H -0.01 0.84 0.23 -0.55 8.25 8.77 1uikA1 ILE 211 HA 0.00 0.23 0.94 -0.75 4.18 4.59 1uikA1 ILE 211 HB -0.06 -0.01 0.07 -0.04 1.89 1.85 1uikA1 ILE 211 HG12 -0.11 -0.01 -0.19 -0.04 1.49 1.15 1uikA1 ILE 211 HG13 -0.04 -0.00 -0.15 -0.04 1.21 0.97 1uikA1 ILE 211 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.64 1uikA1 ILE 211 HD13 -0.13 0.00 -0.16 -0.04 0.88 0.55 1uikA1 VAL 212 H 0.03 0.60 0.36 -0.55 8.24 8.68 1uikA1 VAL 212 HA -0.09 0.34 1.06 -0.75 4.13 4.68 1uikA1 VAL 212 HB -0.04 -0.05 0.06 -0.04 2.12 2.05 1uikA1 VAL 212 HG13 -0.10 0.01 -0.22 -0.04 0.97 0.63 1uikA1 VAL 212 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.63 1uikA1 ILE 213 H -0.08 0.64 0.16 -0.55 8.25 8.43 1uikA1 ILE 213 HA -0.05 0.13 0.75 -0.75 4.18 4.25 1uikA1 ILE 213 HB -0.03 -0.01 -0.10 -0.04 1.89 1.71 1uikA1 ILE 213 HG12 -0.04 0.08 -0.16 -0.04 1.49 1.32 1uikA1 ILE 213 HG13 -0.01 -0.05 -0.33 -0.04 1.21 0.78 1uikA1 ILE 213 HG23 -0.01 -0.00 -0.49 -0.04 0.93 0.38 1uikA1 ILE 213 HD13 0.03 0.00 -0.28 -0.04 0.88 0.59 1uikA1 LEU 214 H -0.14 0.66 0.40 -0.55 8.37 8.74 1uikA1 LEU 214 HA -0.44 0.07 0.73 -0.75 4.35 3.97 1uikA1 LEU 214 HB2 -0.15 0.03 0.10 -0.04 1.64 1.58 1uikA1 LEU 214 HB3 -0.22 -0.04 0.00 -0.04 1.64 1.35 1uikA1 LEU 214 HG -0.25 0.04 -0.10 -0.04 1.64 1.28 1uikA1 LEU 214 HD13 -0.12 -0.00 -0.10 -0.04 0.93 0.66 1uikA1 LEU 214 HD23 -1.49 -0.02 -0.21 -0.04 0.89 -0.86 1uikA1 ASN 215 H -0.05 0.35 0.28 -0.55 8.53 8.56 1uikA1 ASN 215 HA 0.00 0.15 0.95 -0.75 4.76 5.11 1uikA1 ASN 215 HB2 -0.02 -0.04 0.02 -0.04 2.88 2.80 1uikA1 ASN 215 HB3 -0.00 0.06 -0.01 -0.04 2.79 2.79 1uikA1 ASN 215 HD21 0.02 0.05 -0.09 -0.04 7.03 6.97 1uikA1 ASN 215 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.61 1uikA1 GLY 216 H 0.00 0.07 0.16 -0.55 8.43 8.12 1uikA1 GLY 216 HA2 0.01 -0.04 0.33 -0.51 4.01 3.79 1uikA1 GLY 216 HA3 0.00 0.26 0.52 -0.51 4.01 4.28 1uikA1 THR 217 H 0.02 0.20 0.18 -0.55 8.28 8.14 1uikA1 THR 217 HA 0.02 0.32 1.03 -0.75 4.39 5.00 1uikA1 THR 217 HB 0.03 -0.12 0.03 -0.04 4.32 4.21 1uikA1 THR 217 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 1uikA1 ALA 218 H 0.04 0.68 0.35 -0.55 8.40 8.93 1uikA1 ALA 218 HA 0.08 0.31 0.98 -0.75 4.34 4.95 1uikA1 ALA 218 HB3 0.10 -0.01 -0.15 -0.04 1.41 1.31 1uikA1 ILE 219 H 0.10 0.66 0.33 -0.55 8.25 8.79 1uikA1 ILE 219 HA 0.07 0.30 1.01 -0.75 4.18 4.80 1uikA1 ILE 219 HB 0.11 -0.10 0.19 -0.04 1.89 2.05 1uikA1 ILE 219 HG12 0.07 -0.06 -0.12 -0.04 1.49 1.34 1uikA1 ILE 219 HG13 0.06 0.03 -0.10 -0.04 1.21 1.16 1uikA1 ILE 219 HG23 0.06 0.03 -0.14 -0.04 0.93 0.84 1uikA1 ILE 219 HD13 0.04 0.03 -0.10 -0.04 0.88 0.81 1uikA1 LEU 220 H 0.09 0.63 0.28 -0.55 8.37 8.82 1uikA1 LEU 220 HA 0.07 0.23 0.96 -0.75 4.35 4.86 1uikA1 LEU 220 HB2 0.08 -0.04 -0.05 -0.04 1.64 1.59 1uikA1 LEU 220 HB3 0.13 -0.03 0.13 -0.04 1.64 1.82 1uikA1 LEU 220 HG 0.10 -0.00 -0.10 -0.04 1.64 1.59 1uikA1 LEU 220 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1uikA1 LEU 220 HD23 0.01 0.02 -0.25 -0.04 0.89 0.63 1uikA1 THR 221 H -0.25 0.58 0.28 -0.55 8.28 8.34 1uikA1 THR 221 HA -0.14 0.26 1.28 -0.75 4.39 5.04 1uikA1 THR 221 HB -1.55 -0.04 0.10 -0.04 4.32 2.80 1uikA1 THR 221 HG23 -0.12 -0.01 -0.29 -0.04 1.22 0.76 1uikA1 LEU 222 H -0.03 0.85 0.39 -0.55 8.37 9.03 1uikA1 LEU 222 HA 0.04 0.18 0.74 -0.75 4.35 4.57 1uikA1 LEU 222 HB2 0.05 -0.10 0.21 -0.04 1.64 1.77 1uikA1 LEU 222 HB3 0.04 0.02 0.01 -0.04 1.64 1.67 1uikA1 LEU 222 HG 0.18 0.05 0.02 -0.04 1.64 1.85 1uikA1 LEU 222 HD13 0.12 -0.00 -0.01 -0.04 0.93 1.00 1uikA1 LEU 222 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.66 1uikA1 VAL 223 H 0.05 0.89 0.34 -0.55 8.24 8.97 1uikA1 VAL 223 HA 0.03 0.09 0.99 -0.75 4.13 4.48 1uikA1 VAL 223 HB 0.08 -0.04 0.11 -0.04 2.12 2.24 1uikA1 VAL 223 HG13 0.08 0.01 -0.10 -0.04 0.97 0.91 1uikA1 VAL 223 HG23 0.14 0.01 -0.15 -0.04 0.95 0.91 1uikA1 ASN 224 H 0.02 0.48 0.32 -0.55 8.53 8.79 1uikA1 ASN 224 HA 0.00 0.12 0.65 -0.75 4.76 4.78 1uikA1 ASN 224 HB2 0.01 -0.04 0.06 -0.04 2.88 2.86 1uikA1 ASN 224 HB3 0.00 -0.11 0.14 -0.04 2.79 2.79 1uikA1 ASN 224 HD21 0.02 0.01 -0.18 -0.04 7.03 6.85 1uikA1 ASN 224 HD22 0.00 -0.04 -0.34 -0.04 7.74 7.33 1uikA1 ASN 225 H -0.00 0.13 0.17 -0.55 8.53 8.28 1uikA1 ASN 225 HA 0.01 0.18 0.50 -0.75 4.76 4.70 1uikA1 ASN 225 HB2 -0.00 0.03 0.11 -0.04 2.88 2.98 1uikA1 ASN 225 HB3 -0.01 0.03 0.12 -0.04 2.79 2.89 1uikA1 ASN 225 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.98 1uikA1 ASN 225 HD22 -0.02 0.03 0.03 -0.04 7.74 7.73 1uikA1 ASP 226 H 0.00 -0.03 -0.20 -0.55 8.40 7.63 1uikA1 ASP 226 HA 0.00 0.26 0.84 -0.75 4.63 4.98 1uikA1 ASP 226 HB2 -0.00 0.00 0.16 -0.04 2.71 2.83 1uikA1 ASP 226 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.68 1uikA1 ASP 227 H 0.01 0.23 -0.09 -0.55 8.40 7.99 1uikA1 ASP 227 HA -0.00 0.08 0.28 -0.75 4.63 4.24 1uikA1 ASP 227 HB2 -0.02 -0.03 0.23 -0.04 2.71 2.85 1uikA1 ASP 227 HB3 -0.01 0.27 0.04 -0.04 2.70 2.96 1uikA1 ARG 228 H -0.02 0.21 0.20 -0.55 8.46 8.31 1uikA1 ARG 228 HA -0.00 0.26 1.13 -0.75 4.34 4.97 1uikA1 ARG 228 HB2 -0.01 -0.04 -0.01 -0.04 1.90 1.79 1uikA1 ARG 228 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.74 1uikA1 ARG 228 HG2 0.04 0.07 -0.06 -0.04 1.67 1.68 1uikA1 ARG 228 HG3 0.03 -0.08 -0.27 -0.04 1.67 1.30 1uikA1 ARG 228 HD2 0.10 0.02 -0.13 -0.04 3.22 3.16 1uikA1 ARG 228 HD3 0.09 0.01 -0.11 -0.04 3.22 3.17 1uikA1 ASP 229 H -0.05 0.63 0.27 -0.55 8.40 8.70 1uikA1 ASP 229 HA -0.18 0.13 0.81 -0.75 4.63 4.63 1uikA1 ASP 229 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 1uikA1 ASP 229 HB3 -0.17 0.04 0.03 -0.04 2.70 2.57 1uikA1 SER 230 H -0.30 0.24 0.18 -0.55 8.46 8.02 1uikA1 SER 230 HA -0.18 0.33 1.28 -0.75 4.49 5.17 1uikA1 SER 230 HB2 -0.06 0.04 -0.06 -0.04 3.95 3.83 1uikA1 SER 230 HB3 -0.08 -0.02 -0.07 -0.04 3.93 3.72 1uikA1 TYR 231 H 0.05 0.70 0.39 -0.55 8.29 8.88 1uikA1 TYR 231 HA 0.01 0.21 1.14 -0.75 4.56 5.17 1uikA1 TYR 231 HB2 -0.01 -0.08 0.07 -0.04 3.06 3.00 1uikA1 TYR 231 HB3 0.00 0.06 0.02 -0.04 2.98 3.01 1uikA1 TYR 231 HD2 -0.01 0.07 -0.06 -0.04 7.15 7.11 1uikA1 TYR 231 HE2 -0.00 -0.03 -0.07 -0.04 6.85 6.71 1uikA1 ASN 232 H 0.11 0.57 -0.00 -0.55 8.53 8.67 1uikA1 ASN 232 HA 0.06 0.18 0.82 -0.75 4.76 5.07 1uikA1 ASN 232 HB2 0.04 0.03 -0.06 -0.04 2.88 2.85 1uikA1 ASN 232 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.76 1uikA1 ASN 232 HD21 0.02 -0.06 -0.09 -0.04 7.03 6.86 1uikA1 ASN 232 HD22 0.02 0.05 -0.06 -0.04 7.74 7.72 1uikA1 LEU 233 H 0.06 0.81 0.34 -0.55 8.37 9.04 1uikA1 LEU 233 HA 0.02 0.08 0.93 -0.75 4.35 4.63 1uikA1 LEU 233 HB2 0.03 -0.03 0.02 -0.04 1.64 1.62 1uikA1 LEU 233 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.51 1uikA1 LEU 233 HG 0.08 0.07 -0.28 -0.04 1.64 1.47 1uikA1 LEU 233 HD13 -0.01 0.00 -0.19 -0.04 0.93 0.69 1uikA1 LEU 233 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.60 1uikA1 GLN 234 H -0.00 0.14 0.15 -0.55 8.47 8.21 1uikA1 GLN 234 HA 0.01 0.32 0.99 -0.75 4.36 4.92 1uikA1 GLN 234 HB2 -0.00 -0.01 0.00 -0.04 2.15 2.10 1uikA1 GLN 234 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 1uikA1 GLN 234 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 1uikA1 GLN 234 HG3 0.02 -0.02 -0.46 -0.04 2.39 1.88 1uikA1 GLN 234 HE21 0.01 0.01 -0.07 -0.04 6.97 6.87 1uikA1 GLN 234 HE22 0.02 0.02 -0.17 -0.04 7.69 7.52 1uikA1 SER 235 H 0.00 0.17 0.10 -0.55 8.46 8.19 1uikA1 SER 235 HA 0.01 0.10 0.14 -0.75 4.49 3.98 1uikA1 SER 235 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 1uikA1 SER 235 HB3 0.00 -0.06 0.09 -0.04 3.93 3.92 1uikA1 GLY 236 H 0.05 0.83 0.32 -0.55 8.43 9.08 1uikA1 GLY 236 HA2 0.18 0.02 0.39 -0.51 4.01 4.09 1uikA1 GLY 236 HA3 -0.00 0.02 0.68 -0.51 4.01 4.20 1uikA1 ASP 237 H -0.04 0.61 -0.06 -0.55 8.40 8.37 1uikA1 ASP 237 HA -0.14 0.11 0.52 -0.75 4.63 4.36 1uikA1 ASP 237 HB2 -0.05 0.10 0.13 -0.04 2.71 2.84 1uikA1 ASP 237 HB3 -0.10 0.03 -0.07 -0.04 2.70 2.51 1uikA1 ALA 238 H -0.48 0.41 0.36 -0.55 8.40 8.15 1uikA1 ALA 238 HA -0.22 0.41 1.11 -0.75 4.34 4.89 1uikA1 ALA 238 HB3 -0.62 -0.02 -0.01 -0.04 1.41 0.71 1uikA1 LEU 239 H -0.14 0.69 0.27 -0.55 8.37 8.64 1uikA1 LEU 239 HA -0.12 0.13 0.69 -0.75 4.35 4.30 1uikA1 LEU 239 HB2 -0.21 -0.03 -0.25 -0.04 1.64 1.12 1uikA1 LEU 239 HB3 -0.13 -0.06 -0.06 -0.04 1.64 1.35 1uikA1 LEU 239 HG -0.15 0.12 -0.38 -0.04 1.64 1.20 1uikA1 LEU 239 HD13 -0.37 0.01 -0.05 -0.04 0.93 0.48 1uikA1 LEU 239 HD23 -0.24 -0.02 -0.14 -0.04 0.89 0.44 1uikA1 ARG 240 H 0.03 0.21 0.05 -0.55 8.46 8.20 1uikA1 ARG 240 HA 0.04 0.22 0.89 -0.75 4.34 4.73 1uikA1 ARG 240 HB2 0.11 -0.08 0.01 -0.04 1.90 1.91 1uikA1 ARG 240 HB3 0.05 0.02 0.13 -0.04 1.80 1.96 1uikA1 ARG 240 HG2 0.06 0.09 -0.04 -0.04 1.67 1.74 1uikA1 ARG 240 HG3 0.06 -0.01 -0.07 -0.04 1.67 1.61 1uikA1 ARG 240 HD2 0.02 -0.01 -0.15 -0.04 3.22 3.04 1uikA1 ARG 240 HD3 0.01 0.03 -0.56 -0.04 3.22 2.66 1uikA1 VAL 241 H 0.03 0.69 0.25 -0.55 8.24 8.66 1uikA1 VAL 241 HA -0.05 0.21 0.92 -0.75 4.13 4.45 1uikA1 VAL 241 HB -0.04 -0.09 0.09 -0.04 2.12 2.04 1uikA1 VAL 241 HG13 -0.22 0.04 -0.12 -0.04 0.97 0.63 1uikA1 VAL 241 HG23 -0.18 0.00 -0.26 -0.04 0.95 0.48 1uikA1 PRO 242 HA -0.04 -0.04 0.48 -0.51 4.44 4.33 1uikA1 PRO 242 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.23 1uikA1 PRO 242 HB3 -0.03 0.02 0.09 -0.04 2.02 2.05 1uikA1 PRO 242 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 1uikA1 PRO 242 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1uikA1 PRO 242 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 1uikA1 PRO 242 HD3 -0.02 0.33 0.15 -0.04 3.65 4.07 1uikA1 ALA 243 H -0.07 0.04 0.14 -0.55 8.40 7.96 1uikA1 ALA 243 HA -0.17 0.28 0.47 -0.75 4.34 4.16 1uikA1 ALA 243 HB3 -0.07 -0.04 -0.15 -0.04 1.41 1.10 1uikA1 GLY 244 H -0.05 0.46 0.37 -0.55 8.43 8.66 1uikA1 GLY 244 HA2 -0.05 -0.06 0.30 -0.51 4.01 3.69 1uikA1 GLY 244 HA3 -0.11 0.07 0.48 -0.51 4.01 3.94 1uikA1 THR 245 H -0.05 0.27 -0.13 -0.55 8.28 7.83 1uikA1 THR 245 HA -0.03 0.09 0.74 -0.75 4.39 4.44 1uikA1 THR 245 HB -0.04 -0.01 0.06 -0.04 4.32 4.29 1uikA1 THR 245 HG23 0.01 0.01 -0.14 -0.04 1.22 1.05 1uikA1 THR 246 H 0.01 0.21 0.17 -0.55 8.28 8.12 1uikA1 THR 246 HA 0.08 0.15 0.38 -0.75 4.39 4.25 1uikA1 THR 246 HB 0.06 0.24 0.22 -0.04 4.32 4.80 1uikA1 THR 246 HG23 0.10 -0.03 -0.14 -0.04 1.22 1.10 1uikA1 TYR 247 H -0.24 0.56 0.46 -0.55 8.29 8.52 1uikA1 TYR 247 HA -0.08 0.18 0.78 -0.75 4.56 4.68 1uikA1 TYR 247 HB2 -0.11 0.00 -0.01 -0.04 3.06 2.91 1uikA1 TYR 247 HB3 -0.08 0.01 -0.30 -0.04 2.98 2.57 1uikA1 TYR 247 HD2 -0.10 0.15 -0.13 -0.04 7.15 7.02 1uikA1 TYR 247 HE2 -0.04 -0.07 -0.17 -0.04 6.85 6.53 1uikA1 TYR 248 H -0.20 0.42 0.34 -0.55 8.29 8.30 1uikA1 TYR 248 HA -0.10 0.25 0.67 -0.75 4.56 4.62 1uikA1 TYR 248 HB2 0.03 0.19 0.09 -0.04 3.06 3.33 1uikA1 TYR 248 HB3 -0.00 -0.06 -0.11 -0.04 2.98 2.77 1uikA1 TYR 248 HD2 0.04 -0.01 -0.25 -0.04 7.15 6.89 1uikA1 TYR 248 HE2 0.04 0.00 -0.11 -0.04 6.85 6.74 1uikA1 VAL 249 H 0.22 0.39 0.25 -0.55 8.24 8.56 1uikA1 VAL 249 HA 0.19 0.35 1.21 -0.75 4.13 5.13 1uikA1 VAL 249 HB 0.19 -0.07 0.02 -0.04 2.12 2.21 1uikA1 VAL 249 HG13 0.23 0.00 -0.22 -0.04 0.97 0.94 1uikA1 VAL 249 HG23 0.25 0.00 -0.27 -0.04 0.95 0.89 1uikA1 VAL 250 H 0.18 0.65 0.36 -0.55 8.24 8.88 1uikA1 VAL 250 HA 0.14 0.35 1.08 -0.75 4.13 4.95 1uikA1 VAL 250 HB 0.13 -0.05 0.13 -0.04 2.12 2.30 1uikA1 VAL 250 HG13 0.07 -0.01 -0.30 -0.04 0.97 0.68 1uikA1 VAL 250 HG23 0.20 0.00 -0.14 -0.04 0.95 0.97 1uikA1 ASN 251 H 0.09 0.63 0.24 -0.55 8.53 8.94 1uikA1 ASN 251 HA 0.08 0.30 0.90 -0.75 4.76 5.28 1uikA1 ASN 251 HB2 0.08 -0.01 0.03 -0.04 2.88 2.93 1uikA1 ASN 251 HB3 0.05 -0.07 0.25 -0.04 2.79 2.98 1uikA1 ASN 251 HD21 0.01 0.25 -0.03 -0.04 7.03 7.22 1uikA1 ASN 251 HD22 0.00 0.13 -0.30 -0.04 7.74 7.53 1uikA1 PRO 252 HA 0.03 0.12 0.57 -0.51 4.44 4.65 1uikA1 PRO 252 HB2 0.03 0.01 -0.05 -0.04 2.28 2.23 1uikA1 PRO 252 HB3 0.04 0.05 -0.07 -0.04 2.02 2.00 1uikA1 PRO 252 HG2 0.03 -0.03 -0.17 -0.04 2.03 1.83 1uikA1 PRO 252 HG3 0.04 0.06 -0.18 -0.04 2.03 1.91 1uikA1 PRO 252 HD2 0.05 0.31 -0.05 -0.04 3.68 3.95 1uikA1 PRO 252 HD3 0.07 0.22 -0.15 -0.04 3.65 3.75 1uikA1 ASP 253 H 0.03 0.13 -0.21 -0.55 8.40 7.79 1uikA1 ASP 253 HA 0.01 0.10 0.52 -0.75 4.63 4.51 1uikA1 ASP 253 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 1uikA1 ASP 253 HB3 0.01 0.22 0.06 -0.04 2.70 2.96 1uikA1 ASN 254 H 0.01 0.09 0.20 -0.55 8.53 8.29 1uikA1 ASN 254 HA 0.01 0.21 0.65 -0.75 4.76 4.88 1uikA1 ASN 254 HB2 0.01 -0.04 0.09 -0.04 2.88 2.90 1uikA1 ASN 254 HB3 0.01 0.03 0.10 -0.04 2.79 2.88 1uikA1 ASN 254 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 1uikA1 ASN 254 HD22 0.01 -0.02 0.04 -0.04 7.74 7.72 1uikA1 ASP 255 H 0.01 -0.16 0.01 -0.55 8.40 7.71 1uikA1 ASP 255 HA 0.01 0.30 0.95 -0.75 4.63 5.14 1uikA1 ASP 255 HB2 0.01 -0.06 0.02 -0.04 2.71 2.64 1uikA1 ASP 255 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1uikA1 GLU 256 H 0.01 -0.13 0.09 -0.55 8.60 8.02 1uikA1 GLU 256 HA 0.00 0.14 0.70 -0.75 4.29 4.38 1uikA1 GLU 256 HB2 0.01 -0.13 0.15 -0.04 2.09 2.08 1uikA1 GLU 256 HB3 0.00 0.14 -0.04 -0.04 1.99 2.05 1uikA1 GLU 256 HG2 0.00 0.07 0.06 -0.04 2.34 2.43 1uikA1 GLU 256 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1uikA1 ASN 257 H -0.00 0.08 0.16 -0.55 8.53 8.22 1uikA1 ASN 257 HA -0.01 0.20 0.58 -0.75 4.76 4.77 1uikA1 ASN 257 HB2 -0.02 -0.09 0.02 -0.04 2.88 2.75 1uikA1 ASN 257 HB3 -0.04 0.10 0.01 -0.04 2.79 2.82 1uikA1 ASN 257 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 1uikA1 ASN 257 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 1uikA1 LEU 258 H -0.06 0.58 0.31 -0.55 8.37 8.65 1uikA1 LEU 258 HA -0.02 0.30 0.89 -0.75 4.35 4.78 1uikA1 LEU 258 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 1uikA1 LEU 258 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.64 1uikA1 LEU 258 HG 0.03 -0.05 -0.41 -0.04 1.64 1.17 1uikA1 LEU 258 HD13 0.04 0.05 -0.26 -0.04 0.93 0.72 1uikA1 LEU 258 HD23 0.17 0.01 -0.17 -0.04 0.89 0.86 1uikA1 ARG 259 H -0.03 0.56 0.26 -0.55 8.46 8.70 1uikA1 ARG 259 HA -0.08 0.41 1.05 -0.75 4.34 4.97 1uikA1 ARG 259 HB2 -0.05 0.04 -0.04 -0.04 1.90 1.80 1uikA1 ARG 259 HB3 -0.05 -0.20 0.18 -0.04 1.80 1.70 1uikA1 ARG 259 HG2 -0.05 -0.07 -0.26 -0.04 1.67 1.25 1uikA1 ARG 259 HG3 -0.05 0.13 0.04 -0.04 1.67 1.74 1uikA1 ARG 259 HD2 -0.03 -0.07 -0.04 -0.04 3.22 3.04 1uikA1 ARG 259 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.13 1uikA1 MET 260 H 0.06 0.68 0.32 -0.55 8.47 8.98 1uikA1 MET 260 HA -0.00 0.18 1.14 -0.75 4.52 5.08 1uikA1 MET 260 HB2 0.21 -0.04 -0.06 -0.04 2.15 2.22 1uikA1 MET 260 HB3 0.08 0.04 -0.08 -0.04 2.03 2.03 1uikA1 MET 260 HG2 0.09 0.01 -0.29 -0.04 2.63 2.40 1uikA1 MET 260 HG3 0.22 -0.03 -0.27 -0.04 2.56 2.45 1uikA1 MET 260 HE3 0.19 0.00 -0.21 -0.04 2.10 2.05 1uikA1 ILE 261 H 0.01 0.62 0.38 -0.55 8.25 8.71 1uikA1 ILE 261 HA 0.06 0.30 1.09 -0.75 4.18 4.87 1uikA1 ILE 261 HB 0.14 -0.03 0.10 -0.04 1.89 2.06 1uikA1 ILE 261 HG12 -0.02 -0.11 -0.32 -0.04 1.49 1.01 1uikA1 ILE 261 HG13 0.05 -0.02 -0.09 -0.04 1.21 1.10 1uikA1 ILE 261 HG23 0.16 0.01 -0.13 -0.04 0.93 0.92 1uikA1 ILE 261 HD13 0.08 0.03 -0.02 -0.04 0.88 0.93 1uikA1 THR 262 H -0.03 0.66 0.33 -0.55 8.28 8.70 1uikA1 THR 262 HA -0.05 0.33 1.13 -0.75 4.39 5.05 1uikA1 THR 262 HB -0.23 -0.05 0.01 -0.04 4.32 4.01 1uikA1 THR 262 HG23 -0.72 -0.01 -0.38 -0.04 1.22 0.07 1uikA1 LEU 263 H -0.10 0.54 0.28 -0.55 8.37 8.55 1uikA1 LEU 263 HA -0.27 0.17 0.84 -0.75 4.35 4.34 1uikA1 LEU 263 HB2 -0.72 -0.03 0.08 -0.04 1.64 0.93 1uikA1 LEU 263 HB3 -0.03 -0.04 0.19 -0.04 1.64 1.71 1uikA1 LEU 263 HG 0.11 0.06 -0.22 -0.04 1.64 1.54 1uikA1 LEU 263 HD13 -0.19 0.02 0.01 -0.04 0.93 0.73 1uikA1 LEU 263 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1uikA1 ALA 264 H -0.07 0.77 0.41 -0.55 8.40 8.96 1uikA1 ALA 264 HA 0.06 0.39 1.06 -0.75 4.34 5.10 1uikA1 ALA 264 HB3 -0.22 -0.04 -0.13 -0.04 1.41 0.98 1uikA1 ILE 265 H -0.04 0.42 0.12 -0.55 8.25 8.20 1uikA1 ILE 265 HA -0.21 0.44 1.01 -0.75 4.18 4.66 1uikA1 ILE 265 HB -0.09 -0.15 0.20 -0.04 1.89 1.81 1uikA1 ILE 265 HG12 -0.33 0.07 -0.18 -0.04 1.49 1.01 1uikA1 ILE 265 HG13 0.02 -0.11 -0.64 -0.04 1.21 0.44 1uikA1 ILE 265 HG23 -0.29 0.04 -0.00 -0.04 0.93 0.64 1uikA1 ILE 265 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.79 1uikA1 PRO 266 HA -0.08 0.04 0.64 -0.51 4.44 4.54 1uikA1 PRO 266 HB2 -0.00 0.19 0.17 -0.04 2.28 2.60 1uikA1 PRO 266 HB3 0.09 0.19 0.06 -0.04 2.02 2.32 1uikA1 PRO 266 HG2 0.03 -0.08 -0.28 -0.04 2.03 1.66 1uikA1 PRO 266 HG3 -0.34 -0.05 -0.25 -0.04 2.03 1.36 1uikA1 PRO 266 HD2 -0.13 0.38 0.25 -0.04 3.68 4.14 1uikA1 PRO 266 HD3 -0.21 0.12 -0.26 -0.04 3.65 3.26 1uikA1 VAL 267 H 0.01 0.42 0.36 -0.55 8.24 8.48 1uikA1 VAL 267 HA -0.03 0.23 0.82 -0.75 4.13 4.39 1uikA1 VAL 267 HB -0.00 -0.06 0.11 -0.04 2.12 2.13 1uikA1 VAL 267 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 1uikA1 VAL 267 HG23 -0.04 -0.00 -0.11 -0.04 0.95 0.75 1uikA1 ASN 268 H 0.04 0.07 0.20 -0.55 8.53 8.30 1uikA1 ASN 268 HA 0.01 0.17 0.66 -0.75 4.76 4.84 1uikA1 ASN 268 HB2 0.06 0.01 0.12 -0.04 2.88 3.03 1uikA1 ASN 268 HB3 0.03 0.01 0.07 -0.04 2.79 2.87 1uikA1 ASN 268 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 1uikA1 ASN 268 HD22 0.01 0.07 -0.00 -0.04 7.74 7.77 1uikA1 LYS 269 H 0.04 0.19 -0.04 -0.55 8.42 8.06 1uikA1 LYS 269 HA 0.02 0.20 0.72 -0.75 4.32 4.50 1uikA1 LYS 269 HB2 0.05 0.03 -0.02 -0.04 1.87 1.89 1uikA1 LYS 269 HB3 0.03 0.07 -0.02 -0.04 1.79 1.82 1uikA1 LYS 269 HG2 0.02 0.06 -0.05 -0.04 1.46 1.45 1uikA1 LYS 269 HG3 0.03 -0.12 -0.71 -0.04 1.46 0.62 1uikA1 LYS 269 HD2 0.03 0.02 -0.08 -0.04 1.69 1.61 1uikA1 LYS 269 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.56 1uikA1 LYS 269 HE2 0.06 -0.07 -0.13 -0.04 2.99 2.81 1uikA1 LYS 269 HE3 0.06 0.06 -0.20 -0.04 2.99 2.88 1uikA1 PRO 270 HA -0.02 0.06 0.45 -0.51 4.44 4.43 1uikA1 PRO 270 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 1uikA1 PRO 270 HB3 -0.00 -0.00 -0.04 -0.04 2.02 1.93 1uikA1 PRO 270 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1uikA1 PRO 270 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 1uikA1 PRO 270 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1uikA1 PRO 270 HD3 0.01 0.16 0.14 -0.04 3.65 3.92 1uikA1 GLY 271 H -0.02 0.18 0.28 -0.55 8.43 8.32 1uikA1 GLY 271 HA2 0.02 0.01 0.15 -0.51 4.01 3.69 1uikA1 GLY 271 HA3 0.05 0.20 0.39 -0.51 4.01 4.14 1uikA1 ARG 272 H 0.09 0.38 -0.44 -0.55 8.46 7.94 1uikA1 ARG 272 HA 0.18 0.15 0.83 -0.75 4.34 4.74 1uikA1 ARG 272 HB2 0.06 -0.06 -0.12 -0.04 1.90 1.74 1uikA1 ARG 272 HB3 0.05 -0.04 -0.08 -0.04 1.80 1.69 1uikA1 ARG 272 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.58 1uikA1 ARG 272 HG3 0.05 0.13 -0.44 -0.04 1.67 1.38 1uikA1 ARG 272 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1uikA1 ARG 272 HD3 0.03 0.06 -0.11 -0.04 3.22 3.15 1uikA1 PHE 273 H 0.07 0.33 0.15 -0.55 8.34 8.34 1uikA1 PHE 273 HA 0.05 0.07 0.59 -0.75 4.62 4.57 1uikA1 PHE 273 HB2 0.08 -0.12 0.04 -0.04 3.15 3.11 1uikA1 PHE 273 HB3 0.05 0.10 -0.31 -0.04 3.06 2.87 1uikA1 PHE 273 HD2 0.09 -0.04 -0.32 -0.04 7.28 6.97 1uikA1 PHE 273 HE2 0.14 0.04 -0.22 -0.04 7.38 7.30 1uikA1 PHE 273 HZ 0.09 0.01 -0.21 -0.04 7.32 7.16 1uikA1 GLU 274 H 0.22 0.13 0.20 -0.55 8.60 8.60 1uikA1 GLU 274 HA -0.27 0.24 0.87 -0.75 4.29 4.37 1uikA1 GLU 274 HB2 -0.20 -0.05 -0.05 -0.04 2.09 1.74 1uikA1 GLU 274 HB3 -0.30 0.09 0.05 -0.04 1.99 1.79 1uikA1 GLU 274 HG2 -0.17 0.03 -0.06 -0.04 2.34 2.11 1uikA1 GLU 274 HG3 -0.15 0.14 -0.17 -0.04 2.34 2.13 1uikA1 SER 275 H -0.07 0.22 0.15 -0.55 8.46 8.22 1uikA1 SER 275 HA 0.17 0.16 0.84 -0.75 4.49 4.91 1uikA1 SER 275 HB2 0.29 -0.00 0.07 -0.04 3.95 4.27 1uikA1 SER 275 HB3 0.01 0.04 -0.09 -0.04 3.93 3.85 1uikA1 PHE 276 H 0.08 0.82 0.30 -0.55 8.34 9.00 1uikA1 PHE 276 HA 0.08 0.19 0.97 -0.75 4.62 5.11 1uikA1 PHE 276 HB2 -1.15 -0.04 0.16 -0.04 3.15 2.08 1uikA1 PHE 276 HB3 -0.26 0.00 -0.01 -0.04 3.06 2.76 1uikA1 PHE 276 HD2 -0.27 0.03 -0.11 -0.04 7.28 6.89 1uikA1 PHE 276 HE2 -0.05 -0.03 -0.06 -0.04 7.38 7.20 1uikA1 PHE 276 HZ -0.03 0.00 -0.05 -0.04 7.32 7.20 1uikA1 PHE 277 H 0.39 0.24 0.06 -0.55 8.34 8.48 1uikA1 PHE 277 HA 0.18 0.22 0.89 -0.75 4.62 5.15 1uikA1 PHE 277 HB2 -0.02 0.03 -0.00 -0.04 3.15 3.12 1uikA1 PHE 277 HB3 -0.05 -0.03 -0.11 -0.04 3.06 2.83 1uikA1 PHE 277 HD2 -0.09 0.03 -0.18 -0.04 7.28 7.00 1uikA1 PHE 277 HE2 -0.28 0.03 -0.12 -0.04 7.38 6.97 1uikA1 PHE 277 HZ -0.64 -0.04 -0.13 -0.04 7.32 6.47 1uikA1 LEU 278 H 0.16 0.53 0.28 -0.55 8.37 8.79 1uikA1 LEU 278 HA -0.53 -0.06 0.56 -0.75 4.35 3.56 1uikA1 LEU 278 HB2 0.08 0.08 0.11 -0.04 1.64 1.87 1uikA1 LEU 278 HB3 -0.01 0.02 -0.09 -0.04 1.64 1.52 1uikA1 LEU 278 HG 0.18 -0.01 -0.04 -0.04 1.64 1.73 1uikA1 LEU 278 HD13 0.11 0.00 -0.06 -0.04 0.93 0.95 1uikA1 LEU 278 HD23 -0.13 -0.02 0.00 -0.04 0.89 0.71 1uikA1 SER 279 H 0.11 0.07 -0.03 -0.55 8.46 8.07 1uikA1 SER 279 HA 0.01 0.09 0.32 -0.75 4.49 4.15 1uikA1 SER 279 HB2 -0.01 0.04 0.01 -0.04 3.95 3.94 1uikA1 SER 279 HB3 0.05 -0.02 0.06 -0.04 3.93 3.98 1uikA1 SER 280 H -0.00 0.23 0.07 -0.55 8.46 8.21 1uikA1 SER 280 HA 0.00 0.10 0.82 -0.75 4.49 4.65 1uikA1 SER 280 HB2 0.11 -0.06 0.06 -0.04 3.95 4.02 1uikA1 SER 280 HB3 0.05 0.13 0.27 -0.04 3.93 4.33 1uikA1 THR 281 H -0.04 0.59 0.17 -0.55 8.28 8.45 1uikA1 THR 281 HA -0.03 0.36 0.90 -0.75 4.39 4.87 1uikA1 THR 281 HB -0.06 0.09 -0.07 -0.04 4.32 4.24 1uikA1 THR 281 HG23 -0.08 0.04 -0.32 -0.04 1.22 0.81 1uikA1 GLN 282 H -0.02 0.59 0.22 -0.55 8.47 8.72 1uikA1 GLN 282 HA -0.01 0.09 0.56 -0.75 4.36 4.24 1uikA1 GLN 282 HB2 -0.01 0.18 0.27 -0.04 2.15 2.56 1uikA1 GLN 282 HB3 -0.01 -0.07 0.16 -0.04 2.02 2.06 1uikA1 GLN 282 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 1uikA1 GLN 282 HG3 -0.01 0.15 0.10 -0.04 2.39 2.59 1uikA1 GLN 282 HE21 -0.00 -0.11 -0.07 -0.04 6.97 6.75 1uikA1 GLN 282 HE22 -0.00 0.15 -0.15 -0.04 7.69 7.65 1uikA1 ALA 283 H -0.03 -0.01 -0.19 -0.55 8.40 7.62 1uikA1 ALA 283 HA 0.02 0.18 0.77 -0.75 4.34 4.56 1uikA1 ALA 283 HB3 0.09 -0.01 0.14 -0.04 1.41 1.59 1uikA1 GLN 284 H -0.03 0.14 -0.30 -0.55 8.47 7.73 1uikA1 GLN 284 HA 0.01 0.10 0.54 -0.75 4.36 4.25 1uikA1 GLN 284 HB2 0.03 0.11 -0.05 -0.04 2.15 2.20 1uikA1 GLN 284 HB3 0.13 0.13 -0.14 -0.04 2.02 2.09 1uikA1 GLN 284 HG2 -0.49 -0.01 -0.20 -0.04 2.40 1.66 1uikA1 GLN 284 HG3 -0.21 -0.21 -0.25 -0.04 2.39 1.68 1uikA1 GLN 284 HE21 0.03 0.28 -0.58 -0.04 6.97 6.66 1uikA1 GLN 284 HE22 0.03 0.12 -0.39 -0.04 7.69 7.41 1uikA1 GLN 285 H -0.01 0.12 0.11 -0.55 8.47 8.14 1uikA1 GLN 285 HA -0.03 0.16 0.85 -0.75 4.36 4.58 1uikA1 GLN 285 HB2 -0.11 0.02 0.07 -0.04 2.15 2.09 1uikA1 GLN 285 HB3 -0.05 0.03 0.05 -0.04 2.02 2.00 1uikA1 GLN 285 HG2 -0.03 -0.06 0.09 -0.04 2.40 2.36 1uikA1 GLN 285 HG3 -0.05 0.03 -0.10 -0.04 2.39 2.24 1uikA1 GLN 285 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.83 1uikA1 GLN 285 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.55 1uikA1 SER 286 H -0.02 0.08 0.20 -0.55 8.46 8.18 1uikA1 SER 286 HA -0.01 0.37 0.45 -0.75 4.49 4.54 1uikA1 SER 286 HB2 0.04 0.30 -0.07 -0.04 3.95 4.18 1uikA1 SER 286 HB3 0.08 -0.16 0.10 -0.04 3.93 3.90 1uikA1 TYR 287 H -0.10 0.44 0.24 -0.55 8.29 8.32 1uikA1 TYR 287 HA 0.01 0.11 0.42 -0.75 4.56 4.35 1uikA1 TYR 287 HB2 0.16 -0.03 0.08 -0.04 3.06 3.23 1uikA1 TYR 287 HB3 0.17 0.04 0.11 -0.04 2.98 3.26 1uikA1 TYR 287 HD2 0.23 -0.03 -0.35 -0.04 7.15 6.96 1uikA1 TYR 287 HE2 0.25 0.04 -0.21 -0.04 6.85 6.89 1uikA1 LEU 288 H -0.06 0.16 -0.44 -0.55 8.37 7.48 1uikA1 LEU 288 HA 0.42 0.06 0.39 -0.75 4.35 4.46 1uikA1 LEU 288 HB2 0.35 0.06 -0.03 -0.04 1.64 1.98 1uikA1 LEU 288 HB3 0.47 -0.02 -0.01 -0.04 1.64 2.04 1uikA1 LEU 288 HG -0.09 -0.02 0.01 -0.04 1.64 1.51 1uikA1 LEU 288 HD13 0.09 0.02 -0.02 -0.04 0.93 0.98 1uikA1 LEU 288 HD23 0.47 -0.00 -0.03 -0.04 0.89 1.28 1uikA1 GLN 289 H -0.09 0.55 -0.44 -0.55 8.47 7.94 1uikA1 GLN 289 HA -0.36 0.05 0.39 -0.75 4.36 3.68 1uikA1 GLN 289 HB2 -0.26 0.29 0.02 -0.04 2.15 2.16 1uikA1 GLN 289 HB3 -0.29 -0.04 0.03 -0.04 2.02 1.68 1uikA1 GLN 289 HG2 -2.07 -0.05 -0.01 -0.04 2.40 0.23 1uikA1 GLN 289 HG3 -1.00 -0.02 0.01 -0.04 2.39 1.34 1uikA1 GLN 289 HE21 -0.12 0.06 -0.01 -0.04 6.97 6.86 1uikA1 GLN 289 HE22 -0.35 -0.05 0.01 -0.04 7.69 7.27 1uikA1 GLY 290 H -0.09 0.42 -0.60 -0.55 8.43 7.61 1uikA1 GLY 290 HA2 -0.09 0.05 0.45 -0.51 4.01 3.91 1uikA1 GLY 290 HA3 -0.21 0.02 0.26 -0.51 4.01 3.58 1uikA1 PHE 291 H 0.05 0.33 -0.31 -0.55 8.34 7.85 1uikA1 PHE 291 HA 0.07 0.06 0.67 -0.75 4.62 4.67 1uikA1 PHE 291 HB2 0.18 0.15 0.08 -0.04 3.15 3.52 1uikA1 PHE 291 HB3 0.11 -0.12 0.03 -0.04 3.06 3.03 1uikA1 PHE 291 HD2 0.15 0.02 0.03 -0.04 7.28 7.43 1uikA1 PHE 291 HE2 0.14 -0.01 -0.05 -0.04 7.38 7.42 1uikA1 PHE 291 HZ 0.08 -0.00 -0.05 -0.04 7.32 7.31 1uikA1 SER 292 H 0.21 0.06 0.15 -0.55 8.46 8.34 1uikA1 SER 292 HA 0.04 0.22 0.42 -0.75 4.49 4.42 1uikA1 SER 292 HB2 0.00 -0.08 0.17 -0.04 3.95 4.00 1uikA1 SER 292 HB3 0.05 0.15 0.14 -0.04 3.93 4.23 1uikA1 LYS 293 H -0.13 0.19 0.18 -0.55 8.42 8.11 1uikA1 LYS 293 HA -0.24 0.16 0.45 -0.75 4.32 3.94 1uikA1 LYS 293 HB2 -0.27 -0.03 0.16 -0.04 1.87 1.69 1uikA1 LYS 293 HB3 -0.60 -0.02 0.06 -0.04 1.79 1.19 1uikA1 LYS 293 HG2 -1.55 0.08 0.06 -0.04 1.46 0.00 1uikA1 LYS 293 HG3 -0.38 0.01 0.13 -0.04 1.46 1.18 1uikA1 LYS 293 HD2 -0.28 -0.01 0.04 -0.04 1.69 1.41 1uikA1 LYS 293 HD3 -0.67 -0.04 0.02 -0.04 1.68 0.95 1uikA1 LYS 293 HE2 -0.22 0.04 0.01 -0.04 2.99 2.78 1uikA1 LYS 293 HE3 -0.15 0.03 0.03 -0.04 2.99 2.85 1uikA1 ASN 294 H -0.05 0.12 -0.02 -0.55 8.53 8.03 1uikA1 ASN 294 HA 0.01 0.09 0.42 -0.75 4.76 4.53 1uikA1 ASN 294 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 1uikA1 ASN 294 HB3 0.00 0.07 0.03 -0.04 2.79 2.85 1uikA1 ASN 294 HD21 -0.02 0.05 0.04 -0.04 7.03 7.05 1uikA1 ASN 294 HD22 -0.02 0.01 0.05 -0.04 7.74 7.74 1uikA1 ILE 295 H 0.04 0.04 -0.41 -0.55 8.25 7.36 1uikA1 ILE 295 HA -0.01 0.10 0.43 -0.75 4.18 3.95 1uikA1 ILE 295 HB 0.09 0.07 0.08 -0.04 1.89 2.09 1uikA1 ILE 295 HG12 0.03 -0.11 0.02 -0.04 1.49 1.39 1uikA1 ILE 295 HG13 0.06 0.03 0.05 -0.04 1.21 1.31 1uikA1 ILE 295 HG23 -0.15 0.03 -0.16 -0.04 0.93 0.61 1uikA1 ILE 295 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.84 1uikA1 LEU 296 H 0.14 0.57 -0.09 -0.55 8.37 8.45 1uikA1 LEU 296 HA 0.18 0.03 0.37 -0.75 4.35 4.18 1uikA1 LEU 296 HB2 0.35 0.03 0.10 -0.04 1.64 2.08 1uikA1 LEU 296 HB3 0.41 -0.05 -0.02 -0.04 1.64 1.94 1uikA1 LEU 296 HG 0.35 0.04 -0.10 -0.04 1.64 1.89 1uikA1 LEU 296 HD13 0.56 0.00 -0.12 -0.04 0.93 1.34 1uikA1 LEU 296 HD23 0.51 0.03 0.00 -0.04 0.89 1.40 1uikA1 GLU 297 H 0.13 0.44 -0.30 -0.55 8.60 8.32 1uikA1 GLU 297 HA 0.16 0.14 0.44 -0.75 4.29 4.27 1uikA1 GLU 297 HB2 0.07 0.07 0.14 -0.04 2.09 2.33 1uikA1 GLU 297 HB3 0.08 -0.03 -0.03 -0.04 1.99 1.97 1uikA1 GLU 297 HG2 0.19 -0.02 0.09 -0.04 2.34 2.57 1uikA1 GLU 297 HG3 0.15 0.26 0.08 -0.04 2.34 2.79 1uikA1 ALA 298 H 0.03 0.38 -0.17 -0.55 8.40 8.10 1uikA1 ALA 298 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1uikA1 ALA 298 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 1uikA1 SER 299 H -0.05 0.52 -0.08 -0.55 8.46 8.30 1uikA1 SER 299 HA -0.16 0.04 0.40 -0.75 4.49 4.01 1uikA1 SER 299 HB2 -0.33 0.01 0.14 -0.04 3.95 3.73 1uikA1 SER 299 HB3 -0.50 -0.02 -0.01 -0.04 3.93 3.36 1uikA1 TYR 300 H 0.03 0.51 -0.02 -0.55 8.29 8.26 1uikA1 TYR 300 HA 0.00 0.12 0.56 -0.75 4.56 4.49 1uikA1 TYR 300 HB2 0.01 0.06 0.04 -0.04 3.06 3.14 1uikA1 TYR 300 HB3 -0.01 -0.04 0.05 -0.04 2.98 2.94 1uikA1 TYR 300 HD2 0.03 0.08 0.03 -0.04 7.15 7.24 1uikA1 TYR 300 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.84 1uikA1 ASP 301 H 0.05 0.16 -0.69 -0.55 8.40 7.38 1uikA1 ASP 301 HA 0.04 0.08 0.34 -0.75 4.63 4.33 1uikA1 ASP 301 HB2 0.01 0.10 -0.12 -0.04 2.71 2.66 1uikA1 ASP 301 HB3 0.03 0.11 -0.06 -0.04 2.70 2.74 1uikA1 THR 302 H 0.09 0.35 -0.00 -0.55 8.28 8.17 1uikA1 THR 302 HA 0.04 0.10 0.61 -0.75 4.39 4.39 1uikA1 THR 302 HB 0.01 -0.11 0.09 -0.04 4.32 4.27 1uikA1 THR 302 HG23 0.05 0.14 -0.31 -0.04 1.22 1.05 1uikA1 LYS 303 H 0.03 0.14 0.13 -0.55 8.42 8.17 1uikA1 LYS 303 HA 0.08 0.12 0.51 -0.75 4.32 4.27 1uikA1 LYS 303 HB2 0.02 0.02 0.15 -0.04 1.87 2.03 1uikA1 LYS 303 HB3 0.05 -0.11 0.08 -0.04 1.79 1.77 1uikA1 LYS 303 HG2 0.05 0.02 0.05 -0.04 1.46 1.53 1uikA1 LYS 303 HG3 0.04 0.05 0.01 -0.04 1.46 1.52 1uikA1 LYS 303 HD2 0.02 0.06 0.01 -0.04 1.69 1.74 1uikA1 LYS 303 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 1uikA1 LYS 303 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1uikA1 LYS 303 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 1uikA1 PHE 304 H 0.22 0.19 0.19 -0.55 8.34 8.40 1uikA1 PHE 304 HA 0.02 0.12 0.39 -0.75 4.62 4.40 1uikA1 PHE 304 HB2 0.06 0.07 0.14 -0.04 3.15 3.38 1uikA1 PHE 304 HB3 0.04 -0.00 0.08 -0.04 3.06 3.14 1uikA1 PHE 304 HD2 0.09 0.02 -0.04 -0.04 7.28 7.31 1uikA1 PHE 304 HE2 0.21 0.09 -0.04 -0.04 7.38 7.60 1uikA1 PHE 304 HZ 0.20 0.10 -0.01 -0.04 7.32 7.56 1uikA1 GLU 305 H 0.07 0.07 -0.25 -0.55 8.60 7.95 1uikA1 GLU 305 HA -0.12 0.12 0.38 -0.75 4.29 3.92 1uikA1 GLU 305 HB2 -0.02 0.08 0.04 -0.04 2.09 2.15 1uikA1 GLU 305 HB3 0.04 -0.01 0.06 -0.04 1.99 2.05 1uikA1 GLU 305 HG2 0.00 -0.17 -0.05 -0.04 2.34 2.09 1uikA1 GLU 305 HG3 -0.02 0.08 -0.21 -0.04 2.34 2.14 1uikA1 GLU 306 H -0.07 0.25 -0.36 -0.55 8.60 7.87 1uikA1 GLU 306 HA -0.11 0.14 0.56 -0.75 4.29 4.13 1uikA1 GLU 306 HB2 -0.05 -0.04 0.05 -0.04 2.09 2.01 1uikA1 GLU 306 HB3 -0.06 0.12 0.10 -0.04 1.99 2.11 1uikA1 GLU 306 HG2 -0.11 0.03 -0.29 -0.04 2.34 1.93 1uikA1 GLU 306 HG3 -0.08 -0.00 -0.00 -0.04 2.34 2.21 1uikA1 ILE 307 H -0.17 0.36 -0.05 -0.55 8.25 7.83 1uikA1 ILE 307 HA -0.33 0.08 0.35 -0.75 4.18 3.53 1uikA1 ILE 307 HB -0.26 -0.01 0.09 -0.04 1.89 1.67 1uikA1 ILE 307 HG12 -0.14 0.03 -0.08 -0.04 1.49 1.27 1uikA1 ILE 307 HG13 -0.06 0.08 -0.13 -0.04 1.21 1.06 1uikA1 ILE 307 HG23 -0.41 0.01 -0.13 -0.04 0.93 0.35 1uikA1 ILE 307 HD13 0.19 -0.01 -0.23 -0.04 0.88 0.79 1uikA1 ASN 308 H -0.62 0.65 -0.12 -0.55 8.53 7.89 1uikA1 ASN 308 HA -0.60 -0.02 0.38 -0.75 4.76 3.77 1uikA1 ASN 308 HB2 -1.22 -0.03 0.09 -0.04 2.88 1.68 1uikA1 ASN 308 HB3 -0.58 0.09 0.07 -0.04 2.79 2.34 1uikA1 ASN 308 HD21 0.16 0.06 -0.00 -0.04 7.03 7.20 1uikA1 ASN 308 HD22 0.25 -0.01 0.02 -0.04 7.74 7.96 1uikA1 LYS 309 H -0.26 0.20 -0.66 -0.55 8.42 7.15 1uikA1 LYS 309 HA -0.11 0.05 0.62 -0.75 4.32 4.13 1uikA1 LYS 309 HB2 -0.09 -0.04 0.11 -0.04 1.87 1.81 1uikA1 LYS 309 HB3 -0.13 0.09 0.26 -0.04 1.79 1.97 1uikA1 LYS 309 HG2 -0.09 0.06 -0.50 -0.04 1.46 0.89 1uikA1 LYS 309 HG3 -0.06 -0.05 -0.01 -0.04 1.46 1.29 1uikA1 LYS 309 HD2 -0.06 -0.05 -0.01 -0.04 1.69 1.52 1uikA1 LYS 309 HD3 -0.08 0.00 0.02 -0.04 1.68 1.58 1uikA1 LYS 309 HE2 -0.06 0.03 -0.09 -0.04 2.99 2.83 1uikA1 LYS 309 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1uikA1 VAL 310 H -0.22 0.56 0.03 -0.55 8.24 8.06 1uikA1 VAL 310 HA -0.12 0.09 0.56 -0.75 4.13 3.91 1uikA1 VAL 310 HB -0.22 -0.00 0.10 -0.04 2.12 1.96 1uikA1 VAL 310 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.72 1uikA1 VAL 310 HG23 -0.12 0.03 0.02 -0.04 0.95 0.84 1uikA1 LEU 311 H -0.41 0.58 0.04 -0.55 8.37 8.03 1uikA1 LEU 311 HA -0.17 0.20 0.82 -0.75 4.35 4.44 1uikA1 LEU 311 HB2 -1.07 -0.00 0.04 -0.04 1.64 0.56 1uikA1 LEU 311 HB3 -0.31 -0.02 -0.05 -0.04 1.64 1.22 1uikA1 LEU 311 HG -0.41 -0.03 -0.01 -0.04 1.64 1.15 1uikA1 LEU 311 HD13 -0.54 -0.02 -0.05 -0.04 0.93 0.28 1uikA1 LEU 311 HD23 -0.20 0.02 -0.11 -0.04 0.89 0.56 1uikA1 PHE 312 H -0.44 0.06 -0.03 -0.55 8.34 7.38 1uikA1 PHE 312 HA -0.04 0.13 0.76 -0.75 4.62 4.71 1uikA1 PHE 312 HB2 -0.07 0.05 0.20 -0.04 3.15 3.28 1uikA1 PHE 312 HB3 -0.02 0.01 0.03 -0.04 3.06 3.04 1uikA1 PHE 312 HD2 -0.05 0.06 -0.18 -0.04 7.28 7.07 1uikA1 PHE 312 HE2 0.12 -0.03 -0.15 -0.04 7.38 7.28 1uikA1 PHE 312 HZ 0.14 0.06 -0.28 -0.04 7.32 7.21 1uikA1 GLY 313 H 0.02 0.83 0.19 -0.55 8.43 8.92 1uikA1 GLY 313 HA2 0.00 -0.03 0.24 -0.51 4.01 3.71 1uikA1 GLY 313 HA3 -0.01 0.12 0.13 -0.51 4.01 3.74 1uikA1 GLN 326 HA 0.00 -0.09 0.27 -0.75 4.36 3.78 1uikA1 GLN 326 HB2 -0.03 0.04 0.03 -0.04 2.15 2.14 1uikA1 GLN 326 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.94 1uikA1 GLN 326 HG2 -0.02 0.05 0.08 -0.04 2.40 2.47 1uikA1 GLN 326 HG3 -0.03 0.02 0.02 -0.04 2.39 2.36 1uikA1 GLN 326 HE21 -0.03 -0.02 0.06 -0.04 6.97 6.94 1uikA1 GLN 326 HE22 -0.03 0.04 0.04 -0.04 7.69 7.69 1uikA1 GLU 327 H 0.02 0.08 0.16 -0.55 8.60 8.31 1uikA1 GLU 327 HA -0.00 0.10 0.52 -0.75 4.29 4.15 1uikA1 GLU 327 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1uikA1 GLU 327 HB3 0.04 -0.04 0.22 -0.04 1.99 2.18 1uikA1 GLU 327 HG2 0.01 -0.00 -0.30 -0.04 2.34 2.00 1uikA1 GLU 327 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.33 1uikA1 SER 328 H 0.00 0.18 -0.03 -0.55 8.46 8.07 1uikA1 SER 328 HA -0.06 0.09 0.57 -0.75 4.49 4.34 1uikA1 SER 328 HB2 0.02 0.13 -0.23 -0.04 3.95 3.83 1uikA1 SER 328 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.83 1uikA1 VAL 329 H -0.25 0.15 0.07 -0.55 8.24 7.65 1uikA1 VAL 329 HA -0.26 0.21 0.54 -0.75 4.13 3.87 1uikA1 VAL 329 HB -0.63 0.02 0.08 -0.04 2.12 1.55 1uikA1 VAL 329 HG13 -1.47 0.01 -0.11 -0.04 0.97 -0.64 1uikA1 VAL 329 HG23 -0.71 0.00 -0.11 -0.04 0.95 0.09 1uikA1 ILE 330 H 0.00 0.03 -0.25 -0.55 8.25 7.48 1uikA1 ILE 330 HA 0.09 0.35 0.88 -0.75 4.18 4.75 1uikA1 ILE 330 HB 0.19 -0.15 -0.05 -0.04 1.89 1.84 1uikA1 ILE 330 HG12 0.38 0.01 -0.24 -0.04 1.49 1.61 1uikA1 ILE 330 HG13 0.20 0.09 -0.31 -0.04 1.21 1.15 1uikA1 ILE 330 HG23 0.24 0.04 -0.36 -0.04 0.93 0.81 1uikA1 ILE 330 HD13 0.13 -0.04 -0.22 -0.04 0.88 0.71 1uikA1 VAL 331 H 0.01 0.61 0.26 -0.55 8.24 8.57 1uikA1 VAL 331 HA -0.02 0.11 0.96 -0.75 4.13 4.42 1uikA1 VAL 331 HB -0.07 -0.01 0.12 -0.04 2.12 2.12 1uikA1 VAL 331 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.63 1uikA1 VAL 331 HG23 -0.06 0.06 -0.13 -0.04 0.95 0.78 1uikA1 GLU 332 H -0.36 0.08 0.18 -0.55 8.60 7.95 1uikA1 GLU 332 HA -0.43 0.30 0.80 -0.75 4.29 4.20 1uikA1 GLU 332 HB2 -0.25 0.08 0.09 -0.04 2.09 1.97 1uikA1 GLU 332 HB3 -0.88 -0.02 0.11 -0.04 1.99 1.16 1uikA1 GLU 332 HG2 -0.16 -0.06 0.13 -0.04 2.34 2.21 1uikA1 GLU 332 HG3 -0.13 -0.02 -0.05 -0.04 2.34 2.10 1uikA1 ILE 333 H -0.12 0.64 0.24 -0.55 8.25 8.46 1uikA1 ILE 333 HA -0.07 0.09 0.79 -0.75 4.18 4.24 1uikA1 ILE 333 HB -0.05 0.05 -0.28 -0.04 1.89 1.56 1uikA1 ILE 333 HG12 -0.02 0.10 -0.22 -0.04 1.49 1.31 1uikA1 ILE 333 HG13 -0.04 -0.08 0.01 -0.04 1.21 1.07 1uikA1 ILE 333 HG23 -0.02 0.02 -0.35 -0.04 0.93 0.54 1uikA1 ILE 333 HD13 -0.02 0.00 -0.23 -0.04 0.88 0.59 1uikA1 SER 334 H -0.04 0.11 0.12 -0.55 8.46 8.10 1uikA1 SER 334 HA -0.02 0.19 0.52 -0.75 4.49 4.43 1uikA1 SER 334 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 1uikA1 SER 334 HB3 -0.02 0.14 0.13 -0.04 3.93 4.13 1uikA1 LYS 335 H -0.01 0.21 0.20 -0.55 8.42 8.27 1uikA1 LYS 335 HA -0.00 0.17 0.44 -0.75 4.32 4.17 1uikA1 LYS 335 HB2 -0.00 -0.02 0.10 -0.04 1.87 1.91 1uikA1 LYS 335 HB3 -0.00 0.05 0.08 -0.04 1.79 1.88 1uikA1 LYS 335 HG2 -0.00 0.09 0.05 -0.04 1.46 1.56 1uikA1 LYS 335 HG3 -0.00 -0.03 0.13 -0.04 1.46 1.51 1uikA1 LYS 335 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 1uikA1 LYS 335 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1uikA1 LYS 335 HE2 0.00 -0.00 0.04 -0.04 2.99 2.98 1uikA1 LYS 335 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 1uikA1 LYS 336 H -0.01 0.04 -0.18 -0.55 8.42 7.71 1uikA1 LYS 336 HA -0.00 0.16 0.47 -0.75 4.32 4.18 1uikA1 LYS 336 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 1uikA1 LYS 336 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 1uikA1 LYS 336 HG2 -0.01 0.01 -0.09 -0.04 1.46 1.33 1uikA1 LYS 336 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 1uikA1 LYS 336 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1uikA1 LYS 336 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.53 1uikA1 LYS 336 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 1uikA1 LYS 336 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1uikA1 GLN 337 H -0.01 0.05 -0.25 -0.55 8.47 7.71 1uikA1 GLN 337 HA -0.01 0.10 0.42 -0.75 4.36 4.12 1uikA1 GLN 337 HB2 -0.02 0.07 0.04 -0.04 2.15 2.20 1uikA1 GLN 337 HB3 -0.02 0.07 -0.03 -0.04 2.02 2.00 1uikA1 GLN 337 HG2 -0.02 0.06 -0.01 -0.04 2.40 2.39 1uikA1 GLN 337 HG3 -0.02 -0.12 0.02 -0.04 2.39 2.23 1uikA1 GLN 337 HE21 -0.04 0.06 0.00 -0.04 6.97 6.95 1uikA1 GLN 337 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1uikA1 ILE 338 H -0.00 0.42 -0.25 -0.55 8.25 7.86 1uikA1 ILE 338 HA 0.02 0.06 0.29 -0.75 4.18 3.79 1uikA1 ILE 338 HB 0.01 0.01 0.10 -0.04 1.89 1.96 1uikA1 ILE 338 HG12 0.02 -0.03 -0.12 -0.04 1.49 1.32 1uikA1 ILE 338 HG13 -0.00 0.09 -0.16 -0.04 1.21 1.10 1uikA1 ILE 338 HG23 0.02 0.02 -0.20 -0.04 0.93 0.73 1uikA1 ILE 338 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.76 1uikA1 ARG 339 H 0.00 0.39 -0.29 -0.55 8.46 8.00 1uikA1 ARG 339 HA -0.00 0.04 0.33 -0.75 4.34 3.95 1uikA1 ARG 339 HB2 -0.00 0.17 0.18 -0.04 1.90 2.21 1uikA1 ARG 339 HB3 -0.01 0.08 0.07 -0.04 1.80 1.90 1uikA1 ARG 339 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.56 1uikA1 ARG 339 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1uikA1 ARG 339 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1uikA1 ARG 339 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 1uikA1 GLU 340 H 0.00 0.29 -0.36 -0.55 8.60 7.98 1uikA1 GLU 340 HA -0.01 0.06 0.50 -0.75 4.29 4.09 1uikA1 GLU 340 HB2 0.01 0.07 0.07 -0.04 2.09 2.19 1uikA1 GLU 340 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1uikA1 GLU 340 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.25 1uikA1 GLU 340 HG3 -0.00 0.48 0.16 -0.04 2.34 2.94 1uikA1 LEU 341 H 0.02 0.52 -0.21 -0.55 8.37 8.15 1uikA1 LEU 341 HA 0.07 0.06 0.49 -0.75 4.35 4.21 1uikA1 LEU 341 HB2 0.06 0.07 0.05 -0.04 1.64 1.78 1uikA1 LEU 341 HB3 0.14 -0.06 0.06 -0.04 1.64 1.74 1uikA1 LEU 341 HG 0.02 0.16 0.01 -0.04 1.64 1.79 1uikA1 LEU 341 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.75 1uikA1 LEU 341 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1uikA1 SER 342 H 0.01 0.26 -0.65 -0.55 8.46 7.54 1uikA1 SER 342 HA 0.02 0.12 0.77 -0.75 4.49 4.65 1uikA1 SER 342 HB2 -0.00 0.08 -0.03 -0.04 3.95 3.96 1uikA1 SER 342 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 1uikA1 LYS 343 H -0.04 0.27 -0.25 -0.55 8.42 7.85 1uikA1 LYS 343 HA -0.15 0.06 0.36 -0.75 4.32 3.84 1uikA1 LYS 343 HB2 -0.17 0.03 0.13 -0.04 1.87 1.82 1uikA1 LYS 343 HB3 -0.64 -0.03 -0.02 -0.04 1.79 1.06 1uikA1 LYS 343 HG2 -0.12 -0.04 0.07 -0.04 1.46 1.33 1uikA1 LYS 343 HG3 -0.07 0.15 0.19 -0.04 1.46 1.70 1uikA1 LYS 343 HD2 -0.10 -0.04 0.02 -0.04 1.69 1.52 1uikA1 LYS 343 HD3 -0.04 -0.06 0.03 -0.04 1.68 1.57 1uikA1 LYS 343 HE2 0.03 -0.08 0.03 -0.04 2.99 2.93 1uikA1 LYS 343 HE3 0.00 0.07 0.16 -0.04 2.99 3.18 1uikA1 HIS 344 H -0.02 0.11 -0.19 -0.55 8.41 7.76 1uikA1 HIS 344 HA -0.01 0.28 0.90 -0.75 4.63 5.04 1uikA1 HIS 344 HB2 -0.03 -0.02 0.06 -0.04 3.26 3.23 1uikA1 HIS 344 HB3 -0.03 0.00 0.15 -0.04 3.20 3.29 1uikA1 HIS 344 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 1uikA1 HIS 344 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 1uikA1 ALA 345 H -0.01 0.35 -0.49 -0.55 8.40 7.70 1uikA1 ALA 345 HA -0.06 0.12 0.32 -0.75 4.34 3.96 1uikA1 ALA 345 HB3 0.01 -0.01 -0.15 -0.04 1.41 1.22 1uikA1 LYS 346 H -0.12 0.62 0.45 -0.55 8.42 8.82 1uikA1 LYS 346 HA 0.04 0.11 0.82 -0.75 4.32 4.54 1uikA1 LYS 346 HB2 0.02 0.02 0.23 -0.04 1.87 2.10 1uikA1 LYS 346 HB3 0.11 0.01 0.12 -0.04 1.79 1.98 1uikA1 LYS 346 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1uikA1 LYS 346 HG3 -0.05 0.15 0.07 -0.04 1.46 1.59 1uikA1 LYS 346 HD2 0.06 -0.04 0.05 -0.04 1.69 1.72 1uikA1 LYS 346 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1uikA1 LYS 346 HE2 -0.20 0.02 0.13 -0.04 2.99 2.90 1uikA1 LYS 346 HE3 -0.20 0.02 0.08 -0.04 2.99 2.85 1uikA1 SER 347 H 0.07 0.16 0.23 -0.55 8.46 8.37 1uikA1 SER 347 HA 0.10 0.25 1.03 -0.75 4.49 5.12 1uikA1 SER 347 HB2 0.04 -0.04 0.18 -0.04 3.95 4.09 1uikA1 SER 347 HB3 0.05 0.00 0.02 -0.04 3.93 3.96 1uikA1 SER 348 H 0.04 0.11 0.15 -0.55 8.46 8.21 1uikA1 SER 348 HA 0.06 0.21 0.55 -0.75 4.49 4.55 1uikA1 SER 348 HB2 0.04 -0.07 -0.01 -0.04 3.95 3.87 1uikA1 SER 348 HB3 0.01 0.01 -0.23 -0.04 3.93 3.69 1uikA1 SER 349 H 0.05 0.33 0.29 -0.55 8.46 8.59 1uikA1 SER 349 HA 0.03 0.14 0.52 -0.75 4.49 4.42 1uikA1 SER 349 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 1uikA1 SER 349 HB3 0.03 0.25 -0.04 -0.04 3.93 4.13 1uikA1 ARG 350 H 0.02 0.24 0.18 -0.55 8.46 8.35 1uikA1 ARG 350 HA 0.03 0.09 0.40 -0.75 4.34 4.10 1uikA1 ARG 350 HB2 0.02 -0.02 0.12 -0.04 1.90 1.97 1uikA1 ARG 350 HB3 0.02 0.07 0.13 -0.04 1.80 1.98 1uikA1 ARG 350 HG2 0.02 0.11 0.17 -0.04 1.67 1.93 1uikA1 ARG 350 HG3 0.01 -0.08 0.16 -0.04 1.67 1.73 1uikA1 ARG 350 HD2 0.01 0.03 0.08 -0.04 3.22 3.31 1uikA1 ARG 350 HD3 0.01 -0.05 0.07 -0.04 3.22 3.21 1uikA1 LYS 351 H 0.02 -0.00 -0.50 -0.55 8.42 7.39 1uikA1 LYS 351 HA 0.01 0.14 0.55 -0.75 4.32 4.27 1uikA1 LYS 351 HB2 0.02 0.01 0.07 -0.04 1.87 1.92 1uikA1 LYS 351 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 1uikA1 LYS 351 HG2 0.02 0.01 -0.21 -0.04 1.46 1.24 1uikA1 LYS 351 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1uikA1 LYS 351 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 1uikA1 LYS 351 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1uikA1 LYS 351 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1uikA1 LYS 351 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.93 1uikA1 THR 352 H 0.04 0.36 0.00 -0.55 8.28 8.13 1uikA1 THR 352 HA 0.03 0.04 0.47 -0.75 4.39 4.17 1uikA1 THR 352 HB 0.08 0.07 0.09 -0.04 4.32 4.51 1uikA1 THR 352 HG23 0.06 -0.02 0.10 -0.04 1.22 1.32 1uikA1 ILE 353 H 0.02 0.23 -0.62 -0.55 8.25 7.33 1uikA1 ILE 353 HA 0.01 -0.03 0.33 -0.75 4.18 3.74 1uikA1 ILE 353 HB -0.01 0.06 0.07 -0.04 1.89 1.97 1uikA1 ILE 353 HG12 0.05 -0.08 0.05 -0.04 1.49 1.46 1uikA1 ILE 353 HG13 0.03 0.06 0.10 -0.04 1.21 1.36 1uikA1 ILE 353 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 1uikA1 ILE 353 HD13 0.02 -0.00 0.03 -0.04 0.88 0.88 1uikA1 SER 354 H -0.04 0.17 -0.29 -0.55 8.46 7.76 1uikA1 SER 354 HA -0.14 0.25 1.07 -0.75 4.49 4.91 1uikA1 SER 354 HB2 -0.05 0.01 0.28 -0.04 3.95 4.14 1uikA1 SER 354 HB3 -0.05 -0.01 0.08 -0.04 3.93 3.90 1uikA1 SER 355 H -0.06 0.53 -0.21 -0.55 8.46 8.17 1uikA1 SER 355 HA -0.01 0.08 0.66 -0.75 4.49 4.47 1uikA1 SER 355 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 1uikA1 SER 355 HB3 0.02 0.30 0.16 -0.04 3.93 4.38 1uikA1 GLU 356 H -0.00 0.11 0.22 -0.55 8.60 8.38 1uikA1 GLU 356 HA -0.02 0.11 0.57 -0.75 4.29 4.20 1uikA1 GLU 356 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1uikA1 GLU 356 HB3 0.00 0.04 0.07 -0.04 1.99 2.05 1uikA1 GLU 356 HG2 -0.01 0.04 0.04 -0.04 2.34 2.36 1uikA1 GLU 356 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 1uikA1 ASP 357 H 0.02 -0.15 -0.01 -0.55 8.40 7.71 1uikA1 ASP 357 HA 0.01 0.28 0.92 -0.75 4.63 5.09 1uikA1 ASP 357 HB2 0.05 -0.08 0.01 -0.04 2.71 2.64 1uikA1 ASP 357 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 1uikA1 LYS 358 H 0.03 -0.15 0.05 -0.55 8.42 7.80 1uikA1 LYS 358 HA -0.10 0.21 0.69 -0.75 4.32 4.36 1uikA1 LYS 358 HB2 0.06 -0.08 0.12 -0.04 1.87 1.93 1uikA1 LYS 358 HB3 0.07 0.12 0.07 -0.04 1.79 2.01 1uikA1 LYS 358 HG2 0.19 0.08 -0.00 -0.04 1.46 1.68 1uikA1 LYS 358 HG3 0.09 -0.14 -0.01 -0.04 1.46 1.36 1uikA1 LYS 358 HD2 0.06 -0.06 0.04 -0.04 1.69 1.69 1uikA1 LYS 358 HD3 0.08 0.05 0.02 -0.04 1.68 1.80 1uikA1 LYS 358 HE2 0.08 0.04 0.01 -0.04 2.99 3.09 1uikA1 LYS 358 HE3 0.07 -0.04 0.01 -0.04 2.99 2.98 1uikA1 PRO 359 HA -0.07 0.29 0.63 -0.51 4.44 4.78 1uikA1 PRO 359 HB2 -0.11 -0.09 -0.04 -0.04 2.28 2.00 1uikA1 PRO 359 HB3 -0.23 0.04 -0.00 -0.04 2.02 1.79 1uikA1 PRO 359 HG2 0.01 -0.08 -0.14 -0.04 2.03 1.79 1uikA1 PRO 359 HG3 -0.04 0.08 -0.06 -0.04 2.03 1.97 1uikA1 PRO 359 HD2 -0.03 0.04 0.13 -0.04 3.68 3.79 1uikA1 PRO 359 HD3 -0.78 0.19 0.13 -0.04 3.65 3.15 1uikA1 PHE 360 H -0.47 0.45 0.35 -0.55 8.34 8.12 1uikA1 PHE 360 HA -0.01 0.01 0.73 -0.75 4.62 4.59 1uikA1 PHE 360 HB2 -0.01 -0.02 -0.04 -0.04 3.15 3.04 1uikA1 PHE 360 HB3 -0.01 0.24 -0.23 -0.04 3.06 3.02 1uikA1 PHE 360 HD2 -0.02 0.11 -0.13 -0.04 7.28 7.20 1uikA1 PHE 360 HE2 -0.00 -0.04 -0.10 -0.04 7.38 7.20 1uikA1 PHE 360 HZ 0.02 -0.04 -0.14 -0.04 7.32 7.11 1uikA1 ASN 361 H 0.09 0.10 0.07 -0.55 8.53 8.23 1uikA1 ASN 361 HA -0.07 0.32 0.64 -0.75 4.76 4.90 1uikA1 ASN 361 HB2 -0.01 -0.02 -0.06 -0.04 2.88 2.75 1uikA1 ASN 361 HB3 -0.01 -0.06 -0.09 -0.04 2.79 2.59 1uikA1 ASN 361 HD21 -0.05 0.47 -0.03 -0.04 7.03 7.39 1uikA1 ASN 361 HD22 -0.04 -0.09 -0.25 -0.04 7.74 7.32 1uikA1 LEU 362 H -0.04 0.53 0.22 -0.55 8.37 8.53 1uikA1 LEU 362 HA 0.07 0.12 0.39 -0.75 4.35 4.17 1uikA1 LEU 362 HB2 -0.09 -0.02 0.01 -0.04 1.64 1.50 1uikA1 LEU 362 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1uikA1 LEU 362 HG 0.02 0.25 0.09 -0.04 1.64 1.96 1uikA1 LEU 362 HD13 0.03 -0.02 -0.24 -0.04 0.93 0.66 1uikA1 LEU 362 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1uikA1 ARG 363 H -0.14 0.06 -0.33 -0.55 8.46 7.50 1uikA1 ARG 363 HA -0.28 0.25 0.83 -0.75 4.34 4.39 1uikA1 ARG 363 HB2 -0.34 -0.01 0.00 -0.04 1.90 1.51 1uikA1 ARG 363 HB3 -0.90 0.06 0.11 -0.04 1.80 1.03 1uikA1 ARG 363 HG2 -0.98 0.03 -0.23 -0.04 1.67 0.45 1uikA1 ARG 363 HG3 -0.39 -0.05 -0.09 -0.04 1.67 1.10 1uikA1 ARG 363 HD2 -0.43 0.01 -0.05 -0.04 3.22 2.71 1uikA1 ARG 363 HD3 -1.13 0.02 -0.06 -0.04 3.22 2.01 1uikA1 SER 364 H 0.01 0.33 -0.47 -0.55 8.46 7.78 1uikA1 SER 364 HA 0.01 0.00 0.32 -0.75 4.49 4.06 1uikA1 SER 364 HB2 0.05 0.00 0.08 -0.04 3.95 4.03 1uikA1 SER 364 HB3 0.05 0.08 0.01 -0.04 3.93 4.03 1uikA1 ARG 365 H 0.10 0.12 -0.37 -0.55 8.46 7.76 1uikA1 ARG 365 HA 0.05 0.16 0.87 -0.75 4.34 4.66 1uikA1 ARG 365 HB2 0.05 0.07 0.01 -0.04 1.90 1.98 1uikA1 ARG 365 HB3 0.02 -0.06 0.15 -0.04 1.80 1.87 1uikA1 ARG 365 HG2 0.02 0.05 -0.07 -0.04 1.67 1.63 1uikA1 ARG 365 HG3 0.03 -0.11 -0.28 -0.04 1.67 1.28 1uikA1 ARG 365 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1uikA1 ARG 365 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1uikA1 ASP 366 H 0.02 0.05 0.13 -0.55 8.40 8.05 1uikA1 ASP 366 HA 0.05 0.06 0.40 -0.75 4.63 4.39 1uikA1 ASP 366 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 1uikA1 ASP 366 HB3 -0.05 0.10 0.08 -0.04 2.70 2.79 1uikA1 PRO 367 HA -0.73 0.02 0.61 -0.51 4.44 3.83 1uikA1 PRO 367 HB2 -0.64 0.15 0.08 -0.04 2.28 1.84 1uikA1 PRO 367 HB3 -2.09 -0.06 0.05 -0.04 2.02 -0.11 1uikA1 PRO 367 HG2 -0.25 0.02 -0.06 -0.04 2.03 1.71 1uikA1 PRO 367 HG3 -0.33 -0.01 0.06 -0.04 2.03 1.71 1uikA1 PRO 367 HD2 -0.10 0.03 0.21 -0.04 3.68 3.77 1uikA1 PRO 367 HD3 -0.12 0.14 0.18 -0.04 3.65 3.81 1uikA1 ILE 368 H -0.43 0.51 0.45 -0.55 8.25 8.23 1uikA1 ILE 368 HA -0.24 0.08 0.54 -0.75 4.18 3.80 1uikA1 ILE 368 HB -0.82 -0.04 0.11 -0.04 1.89 1.09 1uikA1 ILE 368 HG12 -0.30 -0.02 0.11 -0.04 1.49 1.25 1uikA1 ILE 368 HG13 -0.35 -0.04 -0.06 -0.04 1.21 0.72 1uikA1 ILE 368 HG23 -0.55 -0.01 -0.07 -0.04 0.93 0.25 1uikA1 ILE 368 HD13 -0.18 0.02 -0.02 -0.04 0.88 0.67 1uikA1 TYR 369 H -0.39 0.20 0.22 -0.55 8.29 7.77 1uikA1 TYR 369 HA -0.21 0.19 0.80 -0.75 4.56 4.58 1uikA1 TYR 369 HB2 -0.08 -0.07 -0.01 -0.04 3.06 2.85 1uikA1 TYR 369 HB3 -0.31 -0.01 -0.03 -0.04 2.98 2.60 1uikA1 TYR 369 HD2 -0.54 0.11 -0.20 -0.04 7.15 6.48 1uikA1 TYR 369 HE2 -0.14 0.03 -0.11 -0.04 6.85 6.59 1uikA1 SER 370 H 0.19 0.18 0.05 -0.55 8.46 8.33 1uikA1 SER 370 HA 0.04 0.23 0.79 -0.75 4.49 4.79 1uikA1 SER 370 HB2 -0.13 0.09 -0.25 -0.04 3.95 3.62 1uikA1 SER 370 HB3 -0.02 -0.01 0.00 -0.04 3.93 3.86 1uikA1 ASN 371 H 0.05 0.63 0.36 -0.55 8.53 9.02 1uikA1 ASN 371 HA 0.03 0.19 0.68 -0.75 4.76 4.91 1uikA1 ASN 371 HB2 0.04 -0.08 0.29 -0.04 2.88 3.10 1uikA1 ASN 371 HB3 0.09 0.11 0.02 -0.04 2.79 2.97 1uikA1 ASN 371 HD21 0.22 0.24 0.22 -0.04 7.03 7.67 1uikA1 ASN 371 HD22 0.09 0.02 0.18 -0.04 7.74 7.99 1uikA1 LYS 372 H 0.01 0.17 0.19 -0.55 8.42 8.23 1uikA1 LYS 372 HA -0.02 0.14 0.43 -0.75 4.32 4.12 1uikA1 LYS 372 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 1uikA1 LYS 372 HB3 -0.00 0.01 0.14 -0.04 1.79 1.90 1uikA1 LYS 372 HG2 0.01 -0.05 0.12 -0.04 1.46 1.49 1uikA1 LYS 372 HG3 0.00 0.04 -0.17 -0.04 1.46 1.29 1uikA1 LYS 372 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1uikA1 LYS 372 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1uikA1 LYS 372 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1uikA1 LYS 372 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1uikA1 LEU 373 H 0.00 -0.01 -0.30 -0.55 8.37 7.52 1uikA1 LEU 373 HA -0.05 0.23 0.94 -0.75 4.35 4.72 1uikA1 LEU 373 HB2 0.07 0.04 -0.14 -0.04 1.64 1.57 1uikA1 LEU 373 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.53 1uikA1 LEU 373 HG 0.03 -0.08 -0.14 -0.04 1.64 1.40 1uikA1 LEU 373 HD13 0.06 0.05 -0.34 -0.04 0.93 0.66 1uikA1 LEU 373 HD23 0.00 0.05 -0.19 -0.04 0.89 0.71 1uikA1 GLY 374 H -0.18 0.12 -0.01 -0.55 8.43 7.82 1uikA1 GLY 374 HA2 -0.51 0.27 0.65 -0.51 4.01 3.90 1uikA1 GLY 374 HA3 -1.56 0.00 0.35 -0.51 4.01 2.30 1uikA1 LYS 375 H -0.55 0.56 0.39 -0.55 8.42 8.27 1uikA1 LYS 375 HA -0.10 0.26 0.85 -0.75 4.32 4.57 1uikA1 LYS 375 HB2 -0.09 -0.06 0.10 -0.04 1.87 1.77 1uikA1 LYS 375 HB3 -0.22 0.03 0.05 -0.04 1.79 1.61 1uikA1 LYS 375 HG2 -0.12 0.04 0.12 -0.04 1.46 1.46 1uikA1 LYS 375 HG3 -0.11 -0.01 -0.30 -0.04 1.46 1.00 1uikA1 LYS 375 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.62 1uikA1 LYS 375 HD3 0.08 0.02 -0.01 -0.04 1.68 1.73 1uikA1 LYS 375 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1uikA1 LYS 375 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 1uikA1 LEU 376 H -0.23 0.54 0.32 -0.55 8.37 8.46 1uikA1 LEU 376 HA -0.13 0.30 1.08 -0.75 4.35 4.85 1uikA1 LEU 376 HB2 0.08 0.01 -0.11 -0.04 1.64 1.57 1uikA1 LEU 376 HB3 -0.28 -0.16 0.15 -0.04 1.64 1.31 1uikA1 LEU 376 HG -0.11 0.12 -0.00 -0.04 1.64 1.60 1uikA1 LEU 376 HD13 0.12 -0.01 -0.13 -0.04 0.93 0.87 1uikA1 LEU 376 HD23 -0.35 -0.02 -0.35 -0.04 0.89 0.13 1uikA1 PHE 377 H 0.05 0.60 0.41 -0.55 8.34 8.84 1uikA1 PHE 377 HA -0.15 0.08 1.04 -0.75 4.62 4.84 1uikA1 PHE 377 HB2 -0.16 -0.10 0.09 -0.04 3.15 2.94 1uikA1 PHE 377 HB3 -0.10 0.35 0.14 -0.04 3.06 3.41 1uikA1 PHE 377 HD2 -0.12 0.09 -0.06 -0.04 7.28 7.15 1uikA1 PHE 377 HE2 -0.08 0.06 -0.03 -0.04 7.38 7.29 1uikA1 PHE 377 HZ -0.06 -0.02 -0.01 -0.04 7.32 7.19 1uikA1 GLU 378 H 0.03 0.30 0.26 -0.55 8.60 8.63 1uikA1 GLU 378 HA 0.00 0.24 0.98 -0.75 4.29 4.77 1uikA1 GLU 378 HB2 -0.18 0.04 -0.38 -0.04 2.09 1.52 1uikA1 GLU 378 HB3 -0.17 -0.03 -0.06 -0.04 1.99 1.68 1uikA1 GLU 378 HG2 -0.16 -0.05 -0.34 -0.04 2.34 1.75 1uikA1 GLU 378 HG3 -0.24 0.05 -0.10 -0.04 2.34 2.01 1uikA1 ILE 379 H 0.08 0.73 0.41 -0.55 8.25 8.92 1uikA1 ILE 379 HA 0.03 0.12 0.92 -0.75 4.18 4.50 1uikA1 ILE 379 HB 0.21 -0.05 0.17 -0.04 1.89 2.18 1uikA1 ILE 379 HG12 0.12 -0.03 -0.13 -0.04 1.49 1.40 1uikA1 ILE 379 HG13 0.27 0.01 -0.14 -0.04 1.21 1.32 1uikA1 ILE 379 HG23 0.03 0.02 -0.01 -0.04 0.93 0.93 1uikA1 ILE 379 HD13 0.09 0.06 -0.02 -0.04 0.88 0.97 1uikA1 THR 380 H -0.00 0.13 0.18 -0.55 8.28 8.04 1uikA1 THR 380 HA 0.12 0.29 1.03 -0.75 4.39 5.08 1uikA1 THR 380 HB 0.03 0.06 0.11 -0.04 4.32 4.48 1uikA1 THR 380 HG23 -0.10 0.03 -0.21 -0.04 1.22 0.90 1uikA1 PRO 381 HA 0.00 0.16 0.35 -0.51 4.44 4.44 1uikA1 PRO 381 HB2 0.03 -0.00 -0.07 -0.04 2.28 2.20 1uikA1 PRO 381 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 1uikA1 PRO 381 HG2 0.08 -0.05 -0.17 -0.04 2.03 1.84 1uikA1 PRO 381 HG3 0.08 0.20 -0.16 -0.04 2.03 2.10 1uikA1 PRO 381 HD2 0.07 0.06 0.05 -0.04 3.68 3.82 1uikA1 PRO 381 HD3 0.15 0.19 0.03 -0.04 3.65 3.98 1uikA1 GLU 382 H -0.00 -0.02 -0.42 -0.55 8.60 7.61 1uikA1 GLU 382 HA -0.01 0.14 0.43 -0.75 4.29 4.09 1uikA1 GLU 382 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.07 1uikA1 GLU 382 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.88 1uikA1 GLU 382 HG2 -0.02 0.05 -0.35 -0.04 2.34 1.98 1uikA1 GLU 382 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 1uikA1 LYS 383 H -0.04 0.07 -0.14 -0.55 8.42 7.76 1uikA1 LYS 383 HA -0.04 0.21 0.87 -0.75 4.32 4.61 1uikA1 LYS 383 HB2 -0.05 -0.09 0.11 -0.04 1.87 1.80 1uikA1 LYS 383 HB3 -0.06 0.05 -0.07 -0.04 1.79 1.66 1uikA1 LYS 383 HG2 -0.03 0.00 0.00 -0.04 1.46 1.39 1uikA1 LYS 383 HG3 -0.03 0.05 0.00 -0.04 1.46 1.44 1uikA1 LYS 383 HD2 -0.03 -0.10 -0.33 -0.04 1.69 1.20 1uikA1 LYS 383 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.55 1uikA1 LYS 383 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1uikA1 LYS 383 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1uikA1 ASN 384 H -0.09 0.26 0.03 -0.55 8.53 8.18 1uikA1 ASN 384 HA -0.19 0.33 1.08 -0.75 4.76 5.24 1uikA1 ASN 384 HB2 -0.46 0.14 0.08 -0.04 2.88 2.61 1uikA1 ASN 384 HB3 -0.26 -0.07 0.12 -0.04 2.79 2.53 1uikA1 ASN 384 HD21 -0.91 0.03 0.01 -0.04 7.03 6.11 1uikA1 ASN 384 HD22 -1.06 0.36 0.12 -0.04 7.74 7.13 1uikA1 PRO 385 HA -0.04 0.09 0.42 -0.51 4.44 4.41 1uikA1 PRO 385 HB2 -0.04 0.03 -0.05 -0.04 2.28 2.19 1uikA1 PRO 385 HB3 -0.03 0.01 0.05 -0.04 2.02 2.00 1uikA1 PRO 385 HG2 -0.05 0.09 -0.16 -0.04 2.03 1.87 1uikA1 PRO 385 HG3 -0.05 0.05 -0.00 -0.04 2.03 1.99 1uikA1 PRO 385 HD2 -0.13 0.28 -0.02 -0.04 3.68 3.78 1uikA1 PRO 385 HD3 -0.12 0.27 0.28 -0.04 3.65 4.05 1uikA1 GLN 386 H -0.09 0.26 -0.12 -0.55 8.47 7.98 1uikA1 GLN 386 HA 0.01 0.11 0.45 -0.75 4.36 4.18 1uikA1 GLN 386 HB2 -0.00 -0.05 0.02 -0.04 2.15 2.09 1uikA1 GLN 386 HB3 0.09 -0.02 -0.04 -0.04 2.02 2.01 1uikA1 GLN 386 HG2 0.03 0.10 0.01 -0.04 2.40 2.50 1uikA1 GLN 386 HG3 -0.02 0.03 0.06 -0.04 2.39 2.42 1uikA1 GLN 386 HE21 0.21 0.31 -0.15 -0.04 6.97 7.30 1uikA1 GLN 386 HE22 -0.05 0.36 -0.03 -0.04 7.69 7.93 1uikA1 LEU 387 H -0.06 0.13 -0.25 -0.55 8.37 7.65 1uikA1 LEU 387 HA 0.08 0.06 0.38 -0.75 4.35 4.12 1uikA1 LEU 387 HB2 -0.04 0.02 -0.02 -0.04 1.64 1.56 1uikA1 LEU 387 HB3 0.05 0.03 -0.15 -0.04 1.64 1.53 1uikA1 LEU 387 HG 0.14 0.26 -0.10 -0.04 1.64 1.90 1uikA1 LEU 387 HD13 0.23 -0.02 -0.17 -0.04 0.93 0.92 1uikA1 LEU 387 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.76 1uikA1 ARG 388 H -0.01 0.38 -0.26 -0.55 8.46 8.01 1uikA1 ARG 388 HA 0.02 -0.08 0.50 -0.75 4.34 4.03 1uikA1 ARG 388 HB2 -0.01 0.34 0.20 -0.04 1.90 2.40 1uikA1 ARG 388 HB3 -0.01 0.07 0.14 -0.04 1.80 1.96 1uikA1 ARG 388 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.50 1uikA1 ARG 388 HG3 0.01 -0.11 0.04 -0.04 1.67 1.56 1uikA1 ARG 388 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1uikA1 ARG 388 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.07 1uikA1 ASP 389 H 0.01 0.44 -0.20 -0.55 8.40 8.11 1uikA1 ASP 389 HA 0.02 0.04 0.43 -0.75 4.63 4.36 1uikA1 ASP 389 HB2 0.01 0.00 0.13 -0.04 2.71 2.81 1uikA1 ASP 389 HB3 0.02 0.13 0.12 -0.04 2.70 2.93 1uikA1 LEU 390 H 0.04 0.23 -0.36 -0.55 8.37 7.74 1uikA1 LEU 390 HA 0.06 0.13 0.65 -0.75 4.35 4.43 1uikA1 LEU 390 HB2 0.08 0.01 0.00 -0.04 1.64 1.70 1uikA1 LEU 390 HB3 0.11 -0.04 -0.04 -0.04 1.64 1.62 1uikA1 LEU 390 HG 0.06 0.06 -0.08 -0.04 1.64 1.63 1uikA1 LEU 390 HD13 0.10 -0.02 -0.16 -0.04 0.93 0.81 1uikA1 LEU 390 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 1uikA1 ASP 391 H 0.05 0.23 -0.39 -0.55 8.40 7.74 1uikA1 ASP 391 HA 0.05 -0.03 0.37 -0.75 4.63 4.26 1uikA1 ASP 391 HB2 0.04 0.11 -0.11 -0.04 2.71 2.71 1uikA1 ASP 391 HB3 0.05 0.12 0.27 -0.04 2.70 3.11 1uikA1 VAL 392 H 0.07 0.48 0.09 -0.55 8.24 8.34 1uikA1 VAL 392 HA -0.02 0.36 0.92 -0.75 4.13 4.64 1uikA1 VAL 392 HB 0.09 -0.07 -0.11 -0.04 2.12 1.98 1uikA1 VAL 392 HG13 0.07 -0.03 -0.23 -0.04 0.97 0.73 1uikA1 VAL 392 HG23 0.04 0.06 -0.31 -0.04 0.95 0.70 1uikA1 PHE 393 H -0.24 0.41 0.33 -0.55 8.34 8.29 1uikA1 PHE 393 HA 0.05 0.24 1.08 -0.75 4.62 5.23 1uikA1 PHE 393 HB2 0.02 0.13 0.15 -0.04 3.15 3.40 1uikA1 PHE 393 HB3 0.02 -0.09 -0.01 -0.04 3.06 2.95 1uikA1 PHE 393 HD2 0.02 0.05 -0.42 -0.04 7.28 6.89 1uikA1 PHE 393 HE2 0.04 -0.01 -0.22 -0.04 7.38 7.15 1uikA1 PHE 393 HZ 0.07 0.02 -0.22 -0.04 7.32 7.15 1uikA1 LEU 394 H 0.29 0.62 0.37 -0.55 8.37 9.10 1uikA1 LEU 394 HA 0.04 0.33 1.12 -0.75 4.35 5.08 1uikA1 LEU 394 HB2 0.15 -0.05 0.12 -0.04 1.64 1.82 1uikA1 LEU 394 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 1uikA1 LEU 394 HG 0.14 -0.05 -0.34 -0.04 1.64 1.35 1uikA1 LEU 394 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.83 1uikA1 LEU 394 HD23 -0.18 0.04 -0.04 -0.04 0.89 0.67 1uikA1 SER 395 H 0.09 0.55 0.39 -0.55 8.46 8.95 1uikA1 SER 395 HA 0.02 0.18 0.90 -0.75 4.49 4.83 1uikA1 SER 395 HB2 -0.02 0.18 0.20 -0.04 3.95 4.27 1uikA1 SER 395 HB3 0.06 -0.07 -0.10 -0.04 3.93 3.78 1uikA1 VAL 396 H -0.12 0.45 0.36 -0.55 8.24 8.38 1uikA1 VAL 396 HA -0.57 0.26 1.06 -0.75 4.13 4.12 1uikA1 VAL 396 HB -1.01 0.01 -0.04 -0.04 2.12 1.04 1uikA1 VAL 396 HG13 -0.22 -0.02 -0.04 -0.04 0.97 0.65 1uikA1 VAL 396 HG23 -0.82 0.01 -0.09 -0.04 0.95 0.01 1uikA1 VAL 397 H -0.69 0.67 0.41 -0.55 8.24 8.08 1uikA1 VAL 397 HA -0.29 0.29 1.19 -0.75 4.13 4.57 1uikA1 VAL 397 HB -1.70 -0.06 0.02 -0.04 2.12 0.33 1uikA1 VAL 397 HG13 -0.26 0.03 -0.16 -0.04 0.97 0.54 1uikA1 VAL 397 HG23 -0.26 -0.02 -0.21 -0.04 0.95 0.42 1uikA1 ASP 398 H -0.26 0.56 0.37 -0.55 8.40 8.52 1uikA1 ASP 398 HA -0.14 0.34 1.11 -0.75 4.63 5.18 1uikA1 ASP 398 HB2 -0.13 -0.07 0.17 -0.04 2.71 2.64 1uikA1 ASP 398 HB3 -0.10 0.02 0.00 -0.04 2.70 2.58 1uikA1 MET 399 H -0.07 0.79 0.36 -0.55 8.47 9.01 1uikA1 MET 399 HA -0.26 0.25 1.10 -0.75 4.52 4.86 1uikA1 MET 399 HB2 0.04 -0.07 0.07 -0.04 2.15 2.15 1uikA1 MET 399 HB3 -0.03 0.08 0.03 -0.04 2.03 2.07 1uikA1 MET 399 HG2 -0.43 0.01 -0.10 -0.04 2.63 2.07 1uikA1 MET 399 HG3 -0.21 -0.08 -0.52 -0.04 2.56 1.71 1uikA1 MET 399 HE3 0.27 0.03 -0.23 -0.04 2.10 2.14 1uikA1 ASN 400 H -0.10 0.50 0.24 -0.55 8.53 8.63 1uikA1 ASN 400 HA -0.02 -0.02 0.52 -0.75 4.76 4.49 1uikA1 ASN 400 HB2 -0.03 0.03 0.08 -0.04 2.88 2.92 1uikA1 ASN 400 HB3 -0.01 0.01 0.10 -0.04 2.79 2.84 1uikA1 ASN 400 HD21 -0.04 0.01 0.04 -0.04 7.03 7.01 1uikA1 ASN 400 HD22 -0.03 0.01 0.10 -0.04 7.74 7.77 1uikA1 GLU 401 H 0.00 0.05 0.07 -0.55 8.60 8.17 1uikA1 GLU 401 HA 0.02 0.14 0.11 -0.75 4.29 3.81 1uikA1 GLU 401 HB2 0.02 -0.24 -0.01 -0.04 2.09 1.82 1uikA1 GLU 401 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1uikA1 GLU 401 HG2 0.02 0.06 -0.31 -0.04 2.34 2.08 1uikA1 GLU 401 HG3 0.02 0.07 0.05 -0.04 2.34 2.44 1uikA1 GLY 402 H 0.03 0.64 0.21 -0.55 8.43 8.77 1uikA1 GLY 402 HA2 0.03 0.00 0.35 -0.51 4.01 3.88 1uikA1 GLY 402 HA3 0.02 0.10 0.61 -0.51 4.01 4.23 1uikA1 ALA 403 H 0.04 0.31 -0.10 -0.55 8.40 8.11 1uikA1 ALA 403 HA 0.07 0.21 0.82 -0.75 4.34 4.68 1uikA1 ALA 403 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.38 1uikA1 LEU 404 H 0.15 0.66 0.28 -0.55 8.37 8.92 1uikA1 LEU 404 HA 0.18 0.23 1.03 -0.75 4.35 5.05 1uikA1 LEU 404 HB2 0.10 -0.05 -0.24 -0.04 1.64 1.41 1uikA1 LEU 404 HB3 0.12 -0.01 -0.15 -0.04 1.64 1.55 1uikA1 LEU 404 HG 0.15 0.01 -0.60 -0.04 1.64 1.16 1uikA1 LEU 404 HD13 0.11 0.04 -0.22 -0.04 0.93 0.81 1uikA1 LEU 404 HD23 0.07 -0.02 -0.18 -0.04 0.89 0.72 1uikA1 PHE 405 H 0.38 0.73 0.25 -0.55 8.34 9.16 1uikA1 PHE 405 HA 0.18 0.12 0.67 -0.75 4.62 4.83 1uikA1 PHE 405 HB2 0.36 -0.03 0.08 -0.04 3.15 3.53 1uikA1 PHE 405 HB3 0.24 -0.17 0.25 -0.04 3.06 3.34 1uikA1 PHE 405 HD2 0.10 0.11 -0.03 -0.04 7.28 7.41 1uikA1 PHE 405 HE2 0.04 -0.04 -0.14 -0.04 7.38 7.20 1uikA1 PHE 405 HZ 0.11 -0.04 -0.15 -0.04 7.32 7.21 1uikA1 LEU 406 H 0.25 0.49 0.21 -0.55 8.37 8.78 1uikA1 LEU 406 HA 0.15 -0.02 0.18 -0.75 4.35 3.91 1uikA1 LEU 406 HB2 0.13 -0.01 0.06 -0.04 1.64 1.78 1uikA1 LEU 406 HB3 0.20 0.06 -0.03 -0.04 1.64 1.82 1uikA1 LEU 406 HG 0.05 0.01 -0.24 -0.04 1.64 1.42 1uikA1 LEU 406 HD13 -0.12 -0.06 -0.31 -0.04 0.93 0.40 1uikA1 LEU 406 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.76 1uikA1 PRO 407 HA 0.01 0.36 0.58 -0.51 4.44 4.88 1uikA1 PRO 407 HB2 0.07 -0.12 0.07 -0.04 2.28 2.25 1uikA1 PRO 407 HB3 0.03 0.06 0.04 -0.04 2.02 2.10 1uikA1 PRO 407 HG2 0.05 0.02 0.00 -0.04 2.03 2.06 1uikA1 PRO 407 HG3 0.05 0.06 0.01 -0.04 2.03 2.11 1uikA1 PRO 407 HD2 0.10 0.02 0.12 -0.04 3.68 3.88 1uikA1 PRO 407 HD3 0.09 0.08 0.10 -0.04 3.65 3.89 1uikA1 HIS 408 H -0.26 0.46 0.48 -0.55 8.41 8.55 1uikA1 HIS 408 HA -0.28 0.15 0.69 -0.75 4.63 4.44 1uikA1 HIS 408 HB2 -1.15 -0.04 -0.23 -0.04 3.26 1.80 1uikA1 HIS 408 HB3 -1.49 0.05 -0.32 -0.04 3.20 1.40 1uikA1 HIS 408 HD2 -0.42 -0.05 -0.37 -0.04 6.97 6.09 1uikA1 HIS 408 HE1 -0.75 -0.07 -0.18 -0.04 7.75 6.71 1uikA1 PHE 409 H -0.52 0.48 0.29 -0.55 8.34 8.05 1uikA1 PHE 409 HA -0.29 0.23 0.66 -0.75 4.62 4.47 1uikA1 PHE 409 HB2 -0.05 -0.02 -0.35 -0.04 3.15 2.69 1uikA1 PHE 409 HB3 -0.12 0.01 -0.51 -0.04 3.06 2.40 1uikA1 PHE 409 HD2 -0.05 -0.01 -0.33 -0.04 7.28 6.86 1uikA1 PHE 409 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 1uikA1 PHE 409 HZ -0.00 -0.04 -0.05 -0.04 7.32 7.19 1uikA1 ASN 410 H 0.12 0.27 0.12 -0.55 8.53 8.49 1uikA1 ASN 410 HA 0.03 0.20 0.83 -0.75 4.76 5.07 1uikA1 ASN 410 HB2 0.11 0.15 0.17 -0.04 2.88 3.27 1uikA1 ASN 410 HB3 0.13 -0.17 0.06 -0.04 2.79 2.78 1uikA1 ASN 410 HD21 0.19 -0.02 -0.13 -0.04 7.03 7.03 1uikA1 ASN 410 HD22 0.09 0.11 -0.03 -0.04 7.74 7.87 1uikA1 SER 411 H 0.04 0.57 0.37 -0.55 8.46 8.90 1uikA1 SER 411 HA 0.26 0.10 0.41 -0.75 4.49 4.52 1uikA1 SER 411 HB2 0.10 0.05 0.07 -0.04 3.95 4.13 1uikA1 SER 411 HB3 0.04 0.04 0.16 -0.04 3.93 4.13 1uikA1 LYS 412 H 0.09 -0.14 0.02 -0.55 8.42 7.84 1uikA1 LYS 412 HA 0.07 0.22 0.78 -0.75 4.32 4.63 1uikA1 LYS 412 HB2 0.05 0.02 0.11 -0.04 1.87 2.01 1uikA1 LYS 412 HB3 0.06 0.01 -0.17 -0.04 1.79 1.65 1uikA1 LYS 412 HG2 0.07 -0.24 -0.09 -0.04 1.46 1.15 1uikA1 LYS 412 HG3 0.07 0.19 -0.25 -0.04 1.46 1.43 1uikA1 LYS 412 HD2 0.04 -0.09 -0.11 -0.04 1.69 1.49 1uikA1 LYS 412 HD3 0.05 0.27 -0.24 -0.04 1.68 1.72 1uikA1 LYS 412 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.89 1uikA1 LYS 412 HE3 0.04 -0.09 -0.06 -0.04 2.99 2.83 1uikA1 ALA 413 H 0.10 -0.19 -0.03 -0.55 8.40 7.75 1uikA1 ALA 413 HA 0.03 0.45 0.73 -0.75 4.34 4.80 1uikA1 ALA 413 HB3 0.19 -0.04 -0.15 -0.04 1.41 1.38 1uikA1 ILE 414 H -0.07 0.62 0.22 -0.55 8.25 8.47 1uikA1 ILE 414 HA -0.09 0.12 0.72 -0.75 4.18 4.17 1uikA1 ILE 414 HB -0.17 -0.04 0.17 -0.04 1.89 1.80 1uikA1 ILE 414 HG12 -0.09 -0.15 0.01 -0.04 1.49 1.21 1uikA1 ILE 414 HG13 -0.06 0.13 -0.01 -0.04 1.21 1.22 1uikA1 ILE 414 HG23 -0.20 -0.01 -0.17 -0.04 0.93 0.50 1uikA1 ILE 414 HD13 -0.08 0.00 -0.05 -0.04 0.88 0.71 1uikA1 VAL 415 H -0.05 0.64 0.20 -0.55 8.24 8.48 1uikA1 VAL 415 HA -0.09 0.27 1.08 -0.75 4.13 4.64 1uikA1 VAL 415 HB 0.09 0.03 0.09 -0.04 2.12 2.29 1uikA1 VAL 415 HG13 0.19 -0.02 -0.35 -0.04 0.97 0.75 1uikA1 VAL 415 HG23 0.15 0.01 -0.28 -0.04 0.95 0.79 1uikA1 VAL 416 H 0.01 0.67 0.35 -0.55 8.24 8.71 1uikA1 VAL 416 HA 0.05 0.16 0.93 -0.75 4.13 4.52 1uikA1 VAL 416 HB 0.10 -0.08 0.21 -0.04 2.12 2.30 1uikA1 VAL 416 HG13 0.13 0.01 -0.18 -0.04 0.97 0.89 1uikA1 VAL 416 HG23 -0.30 0.02 -0.08 -0.04 0.95 0.56 1uikA1 LEU 417 H 0.23 0.85 0.33 -0.55 8.37 9.23 1uikA1 LEU 417 HA 0.33 0.23 0.89 -0.75 4.35 5.05 1uikA1 LEU 417 HB2 0.28 0.32 0.19 -0.04 1.64 2.38 1uikA1 LEU 417 HB3 0.18 -0.09 -0.12 -0.04 1.64 1.58 1uikA1 LEU 417 HG 0.09 -0.01 -0.14 -0.04 1.64 1.53 1uikA1 LEU 417 HD13 0.30 0.01 -0.26 -0.04 0.93 0.94 1uikA1 LEU 417 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 1uikA1 VAL 418 H 0.38 0.59 0.28 -0.55 8.24 8.94 1uikA1 VAL 418 HA 0.27 0.37 0.98 -0.75 4.13 4.99 1uikA1 VAL 418 HB 0.23 0.07 -0.05 -0.04 2.12 2.33 1uikA1 VAL 418 HG13 0.35 0.02 -0.28 -0.04 0.97 1.02 1uikA1 VAL 418 HG23 0.30 -0.01 0.02 -0.04 0.95 1.22 1uikA1 ILE 419 H 0.22 0.70 0.09 -0.55 8.25 8.71 1uikA1 ILE 419 HA 0.26 0.03 0.56 -0.75 4.18 4.29 1uikA1 ILE 419 HB 0.15 -0.09 0.19 -0.04 1.89 2.10 1uikA1 ILE 419 HG12 0.17 0.12 -0.16 -0.04 1.49 1.58 1uikA1 ILE 419 HG13 0.11 -0.04 -0.23 -0.04 1.21 1.01 1uikA1 ILE 419 HG23 0.12 -0.02 -0.55 -0.04 0.93 0.45 1uikA1 ILE 419 HD13 0.04 -0.02 -0.30 -0.04 0.88 0.56 1uikA1 ASN 420 H 0.27 0.45 0.50 -0.55 8.53 9.20 1uikA1 ASN 420 HA 0.11 0.09 0.65 -0.75 4.76 4.86 1uikA1 ASN 420 HB2 0.33 -0.03 0.05 -0.04 2.88 3.19 1uikA1 ASN 420 HB3 0.24 0.08 0.12 -0.04 2.79 3.19 1uikA1 ASN 420 HD21 0.10 0.03 -0.13 -0.04 7.03 6.99 1uikA1 ASN 420 HD22 0.26 -0.01 -0.06 -0.04 7.74 7.89 1uikA1 GLU 421 H 0.15 0.50 0.32 -0.55 8.60 9.03 1uikA1 GLU 421 HA 0.07 0.11 0.80 -0.75 4.29 4.52 1uikA1 GLU 421 HB2 0.06 0.06 -0.12 -0.04 2.09 2.05 1uikA1 GLU 421 HB3 0.08 -0.04 0.06 -0.04 1.99 2.04 1uikA1 GLU 421 HG2 0.05 0.13 -0.24 -0.04 2.34 2.24 1uikA1 GLU 421 HG3 0.04 -0.04 0.07 -0.04 2.34 2.37 1uikA1 GLY 422 H 0.06 0.08 0.14 -0.55 8.43 8.17 1uikA1 GLY 422 HA2 0.05 -0.02 0.30 -0.51 4.01 3.83 1uikA1 GLY 422 HA3 0.07 0.32 0.75 -0.51 4.01 4.64 1uikA1 GLU 423 H 0.05 0.18 0.15 -0.55 8.60 8.44 1uikA1 GLU 423 HA 0.05 0.34 0.84 -0.75 4.29 4.76 1uikA1 GLU 423 HB2 0.03 -0.10 -0.01 -0.04 2.09 1.97 1uikA1 GLU 423 HB3 0.04 0.11 0.13 -0.04 1.99 2.23 1uikA1 GLU 423 HG2 0.04 0.02 -0.05 -0.04 2.34 2.31 1uikA1 GLU 423 HG3 0.05 0.08 -0.19 -0.04 2.34 2.23 1uikA1 ALA 424 H 0.02 0.60 0.32 -0.55 8.40 8.79 1uikA1 ALA 424 HA 0.02 0.01 0.76 -0.75 4.34 4.38 1uikA1 ALA 424 HB3 -0.01 0.03 -0.20 -0.04 1.41 1.19 1uikA1 ASN 425 H -0.00 0.65 0.39 -0.55 8.53 9.02 1uikA1 ASN 425 HA -0.04 0.21 1.09 -0.75 4.76 5.26 1uikA1 ASN 425 HB2 0.00 -0.03 0.16 -0.04 2.88 2.97 1uikA1 ASN 425 HB3 -0.01 0.05 0.04 -0.04 2.79 2.82 1uikA1 ASN 425 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 1uikA1 ASN 425 HD22 0.01 0.00 -0.02 -0.04 7.74 7.70 1uikA1 ILE 426 H -0.13 0.68 0.37 -0.55 8.25 8.62 1uikA1 ILE 426 HA -0.12 0.32 1.15 -0.75 4.18 4.77 1uikA1 ILE 426 HB -0.34 -0.08 -0.20 -0.04 1.89 1.23 1uikA1 ILE 426 HG12 -0.45 0.01 -0.32 -0.04 1.49 0.68 1uikA1 ILE 426 HG13 -0.24 0.21 0.03 -0.04 1.21 1.17 1uikA1 ILE 426 HG23 -0.69 0.02 -0.12 -0.04 0.93 0.10 1uikA1 ILE 426 HD13 -0.87 -0.02 -0.21 -0.04 0.88 -0.26 1uikA1 GLU 427 H -0.06 0.55 0.33 -0.55 8.60 8.87 1uikA1 GLU 427 HA 0.03 0.28 1.07 -0.75 4.29 4.92 1uikA1 GLU 427 HB2 0.00 -0.06 0.09 -0.04 2.09 2.08 1uikA1 GLU 427 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 1uikA1 GLU 427 HG2 0.02 0.05 -0.04 -0.04 2.34 2.33 1uikA1 GLU 427 HG3 -0.00 -0.09 -0.31 -0.04 2.34 1.91 1uikA1 LEU 428 H 0.16 0.73 0.35 -0.55 8.37 9.05 1uikA1 LEU 428 HA 0.08 0.31 1.03 -0.75 4.35 5.01 1uikA1 LEU 428 HB2 0.25 -0.04 -0.13 -0.04 1.64 1.68 1uikA1 LEU 428 HB3 0.34 -0.10 0.07 -0.04 1.64 1.92 1uikA1 LEU 428 HG 0.16 0.02 -0.16 -0.04 1.64 1.62 1uikA1 LEU 428 HD13 0.05 0.06 -0.01 -0.04 0.93 0.99 1uikA1 LEU 428 HD23 -0.52 -0.02 -0.03 -0.04 0.89 0.28 1uikA1 VAL 429 H 0.08 0.62 0.22 -0.55 8.24 8.62 1uikA1 VAL 429 HA 0.10 0.29 1.33 -0.75 4.13 5.10 1uikA1 VAL 429 HB -0.03 0.01 0.16 -0.04 2.12 2.22 1uikA1 VAL 429 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1uikA1 VAL 429 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 1uikA1 GLY 430 H 0.11 0.56 0.37 -0.55 8.43 8.92 1uikA1 GLY 430 HA2 -0.47 0.23 0.92 -0.51 4.01 4.17 1uikA1 GLY 430 HA3 0.21 0.01 0.36 -0.51 4.01 4.08 1uikA1 ILE 431 H -0.12 0.18 0.09 -0.55 8.25 7.86 1uikA1 ILE 431 HA -0.07 0.24 0.84 -0.75 4.18 4.45 1uikA1 ILE 431 HB -0.08 0.00 0.10 -0.04 1.89 1.87 1uikA1 ILE 431 HG12 -0.23 -0.02 -0.16 -0.04 1.49 1.05 1uikA1 ILE 431 HG13 -0.13 0.02 -0.04 -0.04 1.21 1.02 1uikA1 ILE 431 HG23 -0.04 0.01 0.02 -0.04 0.93 0.88 1uikA1 ILE 431 HD13 -0.10 0.04 -0.13 -0.04 0.88 0.64 1uikA1 PRO 444 HA -0.01 -0.13 0.26 -0.51 4.44 4.05 1uikA1 PRO 444 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 1uikA1 PRO 444 HB3 -0.01 -0.02 0.05 -0.04 2.02 1.99 1uikA1 PRO 444 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 1uikA1 PRO 444 HG3 -0.00 -0.02 0.02 -0.04 2.03 1.99 1uikA1 PRO 444 HD2 -0.00 -0.02 0.03 -0.04 3.68 3.64 1uikA1 PRO 444 HD3 -0.00 -0.01 0.03 -0.04 3.65 3.63 1uikA1 LEU 445 H -0.01 0.07 0.11 -0.55 8.37 7.98 1uikA1 LEU 445 HA -0.01 -0.02 0.50 -0.75 4.35 4.07 1uikA1 LEU 445 HB2 -0.01 -0.03 0.07 -0.04 1.64 1.62 1uikA1 LEU 445 HB3 -0.02 0.01 0.12 -0.04 1.64 1.70 1uikA1 LEU 445 HG -0.01 -0.02 -0.31 -0.04 1.64 1.26 1uikA1 LEU 445 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1uikA1 LEU 445 HD23 -0.02 -0.00 0.12 -0.04 0.89 0.94 1uikA1 GLU 446 H -0.02 0.06 -5.16 -0.55 8.60 2.95 1uikA1 GLU 446 HA -0.02 0.18 0.85 -0.75 4.29 4.55 1uikA1 GLU 446 HB2 -0.02 -0.06 -0.09 -0.04 2.09 1.88 1uikA1 GLU 446 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 1uikA1 GLU 446 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 1uikA1 GLU 446 HG3 -0.01 0.14 -0.07 -0.04 2.34 2.35 1uikA1 VAL 447 H -0.03 0.11 0.16 -0.55 8.24 7.93 1uikA1 VAL 447 HA -0.04 0.11 0.83 -0.75 4.13 4.27 1uikA1 VAL 447 HB -0.04 0.15 0.11 -0.04 2.12 2.29 1uikA1 VAL 447 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.87 1uikA1 VAL 447 HG23 -0.03 -0.03 -0.06 -0.04 0.95 0.79 1uikA1 ARG 448 H -0.05 0.67 0.15 -0.55 8.46 8.69 1uikA1 ARG 448 HA -0.13 0.13 0.85 -0.75 4.34 4.44 1uikA1 ARG 448 HB2 -0.07 0.05 -0.07 -0.04 1.90 1.77 1uikA1 ARG 448 HB3 -0.05 -0.11 0.05 -0.04 1.80 1.65 1uikA1 ARG 448 HG2 -0.41 -0.00 -0.07 -0.04 1.67 1.15 1uikA1 ARG 448 HG3 -1.13 -0.01 -0.32 -0.04 1.67 0.17 1uikA1 ARG 448 HD2 -0.22 -0.04 0.07 -0.04 3.22 2.98 1uikA1 ARG 448 HD3 -0.13 0.00 -0.02 -0.04 3.22 3.03 1uikA1 LYS 449 H -0.16 0.17 0.11 -0.55 8.42 7.99 1uikA1 LYS 449 HA -0.03 0.26 0.98 -0.75 4.32 4.78 1uikA1 LYS 449 HB2 -0.05 -0.03 0.19 -0.04 1.87 1.94 1uikA1 LYS 449 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.76 1uikA1 LYS 449 HG2 -0.02 0.04 -0.13 -0.04 1.46 1.31 1uikA1 LYS 449 HG3 -0.05 0.01 -0.10 -0.04 1.46 1.28 1uikA1 LYS 449 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1uikA1 LYS 449 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1uikA1 LYS 449 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1uikA1 LYS 449 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.93 1uikA1 TYR 450 H 0.18 0.68 0.32 -0.55 8.29 8.91 1uikA1 TYR 450 HA 0.13 0.10 0.81 -0.75 4.56 4.85 1uikA1 TYR 450 HB2 0.24 0.00 0.15 -0.04 3.06 3.41 1uikA1 TYR 450 HB3 0.32 -0.00 0.02 -0.04 2.98 3.27 1uikA1 TYR 450 HD2 0.19 0.07 -0.06 -0.04 7.15 7.30 1uikA1 TYR 450 HE2 0.17 -0.02 -0.02 -0.04 6.85 6.94 1uikA1 ARG 451 H 0.19 0.22 0.26 -0.55 8.46 8.57 1uikA1 ARG 451 HA 0.09 0.32 1.09 -0.75 4.34 5.08 1uikA1 ARG 451 HB2 0.07 -0.02 0.05 -0.04 1.90 1.95 1uikA1 ARG 451 HB3 0.04 -0.03 0.07 -0.04 1.80 1.83 1uikA1 ARG 451 HG2 0.05 0.02 -0.42 -0.04 1.67 1.28 1uikA1 ARG 451 HG3 0.03 -0.02 -0.08 -0.04 1.67 1.56 1uikA1 ARG 451 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 1uikA1 ARG 451 HD3 0.05 0.16 0.06 -0.04 3.22 3.45 1uikA1 ALA 452 H -0.01 0.40 0.31 -0.55 8.40 8.56 1uikA1 ALA 452 HA 0.03 0.04 0.50 -0.75 4.34 4.16 1uikA1 ALA 452 HB3 -0.12 0.05 -0.10 -0.04 1.41 1.20 1uikA1 GLU 453 H -0.01 0.22 0.17 -0.55 8.60 8.44 1uikA1 GLU 453 HA -0.03 0.19 1.02 -0.75 4.29 4.72 1uikA1 GLU 453 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 1uikA1 GLU 453 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 1uikA1 GLU 453 HG2 0.01 0.03 -0.02 -0.04 2.34 2.31 1uikA1 GLU 453 HG3 0.02 -0.05 -0.10 -0.04 2.34 2.17 1uikA1 LEU 454 H -0.04 0.93 0.37 -0.55 8.37 9.09 1uikA1 LEU 454 HA 0.09 0.14 0.90 -0.75 4.35 4.72 1uikA1 LEU 454 HB2 -0.02 -0.07 -0.03 -0.04 1.64 1.48 1uikA1 LEU 454 HB3 0.07 0.05 -0.08 -0.04 1.64 1.63 1uikA1 LEU 454 HG -0.19 0.03 -0.24 -0.04 1.64 1.21 1uikA1 LEU 454 HD13 -0.18 -0.00 -0.25 -0.04 0.93 0.46 1uikA1 LEU 454 HD23 -0.15 0.02 -0.32 -0.04 0.89 0.40 1uikA1 SER 455 H 0.15 0.17 0.18 -0.55 8.46 8.41 1uikA1 SER 455 HA 0.07 0.18 0.90 -0.75 4.49 4.89 1uikA1 SER 455 HB2 0.09 0.06 -0.00 -0.04 3.95 4.05 1uikA1 SER 455 HB3 0.06 -0.03 0.13 -0.04 3.93 4.05 1uikA1 GLU 456 H 0.06 0.08 0.13 -0.55 8.60 8.33 1uikA1 GLU 456 HA 0.08 0.04 0.20 -0.75 4.29 3.85 1uikA1 GLU 456 HB2 0.05 -0.08 0.12 -0.04 2.09 2.14 1uikA1 GLU 456 HB3 0.04 -0.06 0.12 -0.04 1.99 2.04 1uikA1 GLU 456 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.13 1uikA1 GLU 456 HG3 0.05 0.30 -0.05 -0.04 2.34 2.60 1uikA1 GLN 457 H 0.09 0.88 0.30 -0.55 8.47 9.19 1uikA1 GLN 457 HA 0.05 0.08 0.39 -0.75 4.36 4.13 1uikA1 GLN 457 HB2 -0.04 0.28 0.18 -0.04 2.15 2.52 1uikA1 GLN 457 HB3 -0.17 -0.07 0.13 -0.04 2.02 1.87 1uikA1 GLN 457 HG2 -0.05 0.01 0.00 -0.04 2.40 2.33 1uikA1 GLN 457 HG3 -0.02 -0.05 -0.25 -0.04 2.39 2.03 1uikA1 GLN 457 HE21 -0.08 -0.04 -0.06 -0.04 6.97 6.75 1uikA1 GLN 457 HE22 -0.05 0.05 -0.10 -0.04 7.69 7.55 1uikA1 ASP 458 H 0.14 0.35 -0.29 -0.55 8.40 8.05 1uikA1 ASP 458 HA 0.28 0.09 0.55 -0.75 4.63 4.79 1uikA1 ASP 458 HB2 0.21 0.15 0.13 -0.04 2.71 3.16 1uikA1 ASP 458 HB3 0.36 0.04 -0.02 -0.04 2.70 3.04 1uikA1 ILE 459 H 0.40 0.72 0.41 -0.55 8.25 9.23 1uikA1 ILE 459 HA 0.30 0.39 1.08 -0.75 4.18 5.20 1uikA1 ILE 459 HB 0.25 -0.05 0.13 -0.04 1.89 2.18 1uikA1 ILE 459 HG12 0.49 0.04 -0.19 -0.04 1.49 1.79 1uikA1 ILE 459 HG13 0.13 -0.06 -0.07 -0.04 1.21 1.16 1uikA1 ILE 459 HG23 0.15 0.01 -0.10 -0.04 0.93 0.95 1uikA1 ILE 459 HD13 0.27 0.03 -0.08 -0.04 0.88 1.05 1uikA1 PHE 460 H 0.34 0.50 0.27 -0.55 8.34 8.90 1uikA1 PHE 460 HA 0.33 0.37 0.94 -0.75 4.62 5.50 1uikA1 PHE 460 HB2 0.13 -0.05 -0.27 -0.04 3.15 2.92 1uikA1 PHE 460 HB3 0.08 -0.08 -0.05 -0.04 3.06 2.97 1uikA1 PHE 460 HD2 0.02 -0.07 -0.35 -0.04 7.28 6.83 1uikA1 PHE 460 HE2 0.00 -0.01 -0.26 -0.04 7.38 7.07 1uikA1 PHE 460 HZ 0.06 -0.03 -0.22 -0.04 7.32 7.09 1uikA1 VAL 461 H -0.27 0.56 0.26 -0.55 8.24 8.23 1uikA1 VAL 461 HA 0.02 0.23 1.04 -0.75 4.13 4.66 1uikA1 VAL 461 HB 0.09 0.00 0.14 -0.04 2.12 2.31 1uikA1 VAL 461 HG13 -0.14 -0.01 -0.27 -0.04 0.97 0.50 1uikA1 VAL 461 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 1uikA1 ILE 462 H -0.01 0.83 0.31 -0.55 8.25 8.83 1uikA1 ILE 462 HA -0.15 0.20 0.88 -0.75 4.18 4.36 1uikA1 ILE 462 HB 0.04 -0.12 0.20 -0.04 1.89 1.96 1uikA1 ILE 462 HG12 0.26 0.03 -0.21 -0.04 1.49 1.53 1uikA1 ILE 462 HG13 0.25 0.02 -0.21 -0.04 1.21 1.23 1uikA1 ILE 462 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 1uikA1 ILE 462 HD13 0.12 -0.02 -0.15 -0.04 0.88 0.79 1uikA1 PRO 463 HA -0.28 -0.03 0.46 -0.51 4.44 4.08 1uikA1 PRO 463 HB2 -1.69 0.05 0.00 -0.04 2.28 0.60 1uikA1 PRO 463 HB3 -0.58 0.02 0.07 -0.04 2.02 1.49 1uikA1 PRO 463 HG2 -1.27 0.01 0.01 -0.04 2.03 0.75 1uikA1 PRO 463 HG3 -0.52 0.01 -0.05 -0.04 2.03 1.44 1uikA1 PRO 463 HD2 -0.82 0.09 0.16 -0.04 3.68 3.07 1uikA1 PRO 463 HD3 -0.82 0.37 0.10 -0.04 3.65 3.26 1uikA1 ALA 464 H -0.12 0.02 0.09 -0.55 8.40 7.85 1uikA1 ALA 464 HA 0.04 0.13 0.37 -0.75 4.34 4.12 1uikA1 ALA 464 HB3 0.02 -0.01 -0.33 -0.04 1.41 1.05 1uikA1 GLY 465 H 0.16 0.53 0.24 -0.55 8.43 8.82 1uikA1 GLY 465 HA2 0.07 -0.03 0.31 -0.51 4.01 3.85 1uikA1 GLY 465 HA3 0.04 0.07 0.49 -0.51 4.01 4.10 1uikA1 TYR 466 H 0.25 0.41 -0.43 -0.55 8.29 7.97 1uikA1 TYR 466 HA -0.13 0.16 0.72 -0.75 4.56 4.56 1uikA1 TYR 466 HB2 -0.13 0.13 0.11 -0.04 3.06 3.13 1uikA1 TYR 466 HB3 -0.11 -0.01 0.01 -0.04 2.98 2.82 1uikA1 TYR 466 HD2 -0.14 0.01 -0.24 -0.04 7.15 6.74 1uikA1 TYR 466 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.73 1uikA1 PRO 467 HA 0.02 0.17 0.38 -0.51 4.44 4.51 1uikA1 PRO 467 HB2 -0.02 -0.06 0.05 -0.04 2.28 2.21 1uikA1 PRO 467 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1uikA1 PRO 467 HG2 -0.11 -0.02 0.06 -0.04 2.03 1.92 1uikA1 PRO 467 HG3 -0.17 0.04 0.02 -0.04 2.03 1.88 1uikA1 PRO 467 HD2 -0.13 0.19 0.33 -0.04 3.68 4.02 1uikA1 PRO 467 HD3 -0.25 0.31 0.41 -0.04 3.65 4.08 1uikA1 VAL 468 H -0.24 0.51 0.49 -0.55 8.24 8.45 1uikA1 VAL 468 HA -0.05 0.29 0.99 -0.75 4.13 4.61 1uikA1 VAL 468 HB -0.07 0.09 -0.16 -0.04 2.12 1.93 1uikA1 VAL 468 HG13 -0.39 0.01 -0.11 -0.04 0.97 0.45 1uikA1 VAL 468 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.78 1uikA1 VAL 469 H -0.05 0.52 0.34 -0.55 8.24 8.49 1uikA1 VAL 469 HA 0.03 0.32 0.74 -0.75 4.13 4.47 1uikA1 VAL 469 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 1uikA1 VAL 469 HG13 0.05 -0.02 -0.29 -0.04 0.97 0.67 1uikA1 VAL 469 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 1uikA1 VAL 470 H 0.18 0.41 0.17 -0.55 8.24 8.46 1uikA1 VAL 470 HA 0.00 0.27 1.07 -0.75 4.13 4.71 1uikA1 VAL 470 HB 0.38 -0.04 0.07 -0.04 2.12 2.49 1uikA1 VAL 470 HG13 -0.02 -0.01 -0.27 -0.04 0.97 0.63 1uikA1 VAL 470 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 1uikA1 ASN 471 H 0.03 0.84 0.29 -0.55 8.53 9.14 1uikA1 ASN 471 HA 0.11 0.23 1.05 -0.75 4.76 5.40 1uikA1 ASN 471 HB2 0.06 -0.01 -0.07 -0.04 2.88 2.82 1uikA1 ASN 471 HB3 0.03 -0.01 0.17 -0.04 2.79 2.94 1uikA1 ASN 471 HD21 0.03 0.00 -0.10 -0.04 7.03 6.92 1uikA1 ASN 471 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 1uikA1 ALA 472 H 0.10 0.55 0.23 -0.55 8.40 8.73 1uikA1 ALA 472 HA 0.06 0.08 0.74 -0.75 4.34 4.46 1uikA1 ALA 472 HB3 0.07 0.06 0.12 -0.04 1.41 1.62 1uikA1 THR 473 H 0.04 0.44 0.35 -0.55 8.28 8.56 1uikA1 THR 473 HA 0.03 0.08 0.59 -0.75 4.39 4.34 1uikA1 THR 473 HB 0.03 -0.00 -0.12 -0.04 4.32 4.18 1uikA1 THR 473 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1uikA1 SER 474 H 0.04 0.35 0.10 -0.55 8.46 8.40 1uikA1 SER 474 HA 0.02 0.12 0.60 -0.75 4.49 4.48 1uikA1 SER 474 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 1uikA1 SER 474 HB3 0.03 0.07 -0.15 -0.04 3.93 3.84 1uikA1 ASP 475 H 0.02 0.10 0.15 -0.55 8.40 8.12 1uikA1 ASP 475 HA 0.01 0.11 0.50 -0.75 4.63 4.50 1uikA1 ASP 475 HB2 0.02 -0.04 0.17 -0.04 2.71 2.81 1uikA1 ASP 475 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 1uikA1 LEU 476 H 0.03 0.89 0.46 -0.55 8.37 9.20 1uikA1 LEU 476 HA 0.09 0.33 1.12 -0.75 4.35 5.14 1uikA1 LEU 476 HB2 0.09 0.05 0.03 -0.04 1.64 1.78 1uikA1 LEU 476 HB3 0.11 -0.04 0.15 -0.04 1.64 1.82 1uikA1 LEU 476 HG 0.41 -0.04 -0.33 -0.04 1.64 1.64 1uikA1 LEU 476 HD13 0.15 0.04 -0.21 -0.04 0.93 0.87 1uikA1 LEU 476 HD23 0.13 -0.01 -0.20 -0.04 0.89 0.77 1uikA1 ASN 477 H 0.15 0.60 0.32 -0.55 8.53 9.05 1uikA1 ASN 477 HA -0.03 0.44 1.05 -0.75 4.76 5.47 1uikA1 ASN 477 HB2 0.02 0.02 -0.03 -0.04 2.88 2.85 1uikA1 ASN 477 HB3 0.09 -0.11 0.18 -0.04 2.79 2.91 1uikA1 ASN 477 HD21 -0.20 -0.05 -0.06 -0.04 7.03 6.68 1uikA1 ASN 477 HD22 -0.14 0.08 0.03 -0.04 7.74 7.67 1uikA1 PHE 478 H -0.29 0.50 0.35 -0.55 8.34 8.35 1uikA1 PHE 478 HA 0.23 0.07 1.00 -0.75 4.62 5.17 1uikA1 PHE 478 HB2 0.18 0.13 -0.02 -0.04 3.15 3.40 1uikA1 PHE 478 HB3 0.13 -0.06 -0.15 -0.04 3.06 2.94 1uikA1 PHE 478 HD2 0.12 0.05 -0.32 -0.04 7.28 7.08 1uikA1 PHE 478 HE2 0.16 0.01 -0.23 -0.04 7.38 7.27 1uikA1 PHE 478 HZ 0.29 0.02 -0.18 -0.04 7.32 7.40 1uikA1 PHE 479 H 0.55 0.51 0.38 -0.55 8.34 9.22 1uikA1 PHE 479 HA -0.03 0.23 1.15 -0.75 4.62 5.22 1uikA1 PHE 479 HB2 0.07 -0.01 0.10 -0.04 3.15 3.27 1uikA1 PHE 479 HB3 -0.13 0.05 0.09 -0.04 3.06 3.03 1uikA1 PHE 479 HD2 -0.04 -0.03 -0.11 -0.04 7.28 7.06 1uikA1 PHE 479 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.23 1uikA1 PHE 479 HZ -0.05 0.03 0.04 -0.04 7.32 7.30 1uikA1 ALA 480 H 0.09 0.61 0.38 -0.55 8.40 8.93 1uikA1 ALA 480 HA 0.28 0.38 0.94 -0.75 4.34 5.19 1uikA1 ALA 480 HB3 0.32 -0.02 -0.18 -0.04 1.41 1.48 1uikA1 PHE 481 H 0.31 0.57 0.30 -0.55 8.34 8.97 1uikA1 PHE 481 HA -0.09 0.24 1.00 -0.75 4.62 5.02 1uikA1 PHE 481 HB2 -0.08 -0.04 0.20 -0.04 3.15 3.19 1uikA1 PHE 481 HB3 -0.12 0.03 0.01 -0.04 3.06 2.94 1uikA1 PHE 481 HD2 0.04 0.06 -0.06 -0.04 7.28 7.28 1uikA1 PHE 481 HE2 0.04 0.03 -0.12 -0.04 7.38 7.28 1uikA1 PHE 481 HZ -0.01 0.02 -0.17 -0.04 7.32 7.12 1uikA1 GLY 482 H -0.66 0.72 0.26 -0.55 8.43 8.20 1uikA1 GLY 482 HA2 -0.48 0.26 0.94 -0.51 4.01 4.22 1uikA1 GLY 482 HA3 -1.82 -0.07 0.27 -0.51 4.01 1.89 1uikA1 ILE 483 H -0.26 0.65 0.31 -0.55 8.25 8.40 1uikA1 ILE 483 HA -0.18 0.16 0.72 -0.75 4.18 4.12 1uikA1 ILE 483 HB -0.31 0.06 0.21 -0.04 1.89 1.81 1uikA1 ILE 483 HG12 -1.17 0.01 0.03 -0.04 1.49 0.31 1uikA1 ILE 483 HG13 -0.70 0.05 0.03 -0.04 1.21 0.56 1uikA1 ILE 483 HG23 -0.18 0.01 -0.02 -0.04 0.93 0.70 1uikA1 ILE 483 HD13 -0.39 -0.04 -0.14 -0.04 0.88 0.28 1uikA1 ASN 484 H -0.03 0.35 0.33 -0.55 8.53 8.63 1uikA1 ASN 484 HA 0.02 0.02 0.39 -0.75 4.76 4.44 1uikA1 ASN 484 HB2 -0.01 -0.06 -0.01 -0.04 2.88 2.76 1uikA1 ASN 484 HB3 -0.01 0.19 0.34 -0.04 2.79 3.27 1uikA1 ASN 484 HD21 0.03 -0.10 0.08 -0.04 7.03 7.00 1uikA1 ASN 484 HD22 0.02 0.58 0.26 -0.04 7.74 8.56 1uikA1 ALA 485 H 0.03 0.37 -0.21 -0.55 8.40 8.04 1uikA1 ALA 485 HA 0.17 0.08 0.16 -0.75 4.34 3.99 1uikA1 ALA 485 HB3 0.19 0.04 -0.21 -0.04 1.41 1.40 1uikA1 GLU 486 H 0.06 0.11 -0.21 -0.55 8.60 8.02 1uikA1 GLU 486 HA 0.06 -0.11 0.28 -0.75 4.29 3.76 1uikA1 GLU 486 HB2 0.04 0.01 0.07 -0.04 2.09 2.17 1uikA1 GLU 486 HB3 0.04 0.06 -0.00 -0.04 1.99 2.05 1uikA1 GLU 486 HG2 0.03 0.01 -0.17 -0.04 2.34 2.18 1uikA1 GLU 486 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.27 1uikA1 ASN 487 H 0.03 0.02 0.16 -0.55 8.53 8.19 1uikA1 ASN 487 HA 0.01 -0.01 0.32 -0.75 4.76 4.33 1uikA1 ASN 487 HB2 0.03 0.20 -0.08 -0.04 2.88 2.98 1uikA1 ASN 487 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 1uikA1 ASN 487 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1uikA1 ASN 487 HD22 0.02 0.06 -0.13 -0.04 7.74 7.64 1uikA1 ASN 488 H 0.06 0.29 -0.11 -0.55 8.53 8.22 1uikA1 ASN 488 HA 0.06 0.00 0.41 -0.75 4.76 4.48 1uikA1 ASN 488 HB2 0.16 0.17 0.00 -0.04 2.88 3.18 1uikA1 ASN 488 HB3 0.07 -0.04 0.01 -0.04 2.79 2.78 1uikA1 ASN 488 HD21 0.10 -0.00 -0.17 -0.04 7.03 6.92 1uikA1 ASN 488 HD22 -0.04 0.00 -0.28 -0.04 7.74 7.38 1uikA1 GLN 489 H 0.03 0.01 0.27 -0.55 8.47 8.23 1uikA1 GLN 489 HA -0.02 0.19 0.88 -0.75 4.36 4.67 1uikA1 GLN 489 HB2 0.01 0.07 -0.01 -0.04 2.15 2.18 1uikA1 GLN 489 HB3 -0.03 -0.03 -0.03 -0.04 2.02 1.89 1uikA1 GLN 489 HG2 -0.00 -0.00 -0.05 -0.04 2.40 2.30 1uikA1 GLN 489 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 1uikA1 GLN 489 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1uikA1 GLN 489 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1uikA1 ARG 490 H -0.01 0.21 0.10 -0.55 8.46 8.21 1uikA1 ARG 490 HA -0.12 0.24 0.96 -0.75 4.34 4.67 1uikA1 ARG 490 HB2 0.08 -0.03 0.09 -0.04 1.90 2.00 1uikA1 ARG 490 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.73 1uikA1 ARG 490 HG2 0.01 0.07 -0.15 -0.04 1.67 1.56 1uikA1 ARG 490 HG3 0.00 -0.06 -0.20 -0.04 1.67 1.38 1uikA1 ARG 490 HD2 0.15 0.02 -0.14 -0.04 3.22 3.21 1uikA1 ARG 490 HD3 0.11 0.01 -0.16 -0.04 3.22 3.13 1uikA1 ASN 491 H -0.48 0.60 0.26 -0.55 8.53 8.36 1uikA1 ASN 491 HA -0.14 0.18 0.98 -0.75 4.76 5.02 1uikA1 ASN 491 HB2 -1.35 0.01 0.16 -0.04 2.88 1.65 1uikA1 ASN 491 HB3 -0.37 0.00 0.03 -0.04 2.79 2.40 1uikA1 ASN 491 HD21 -0.06 -0.03 -0.17 -0.04 7.03 6.72 1uikA1 ASN 491 HD22 -0.09 0.12 -0.14 -0.04 7.74 7.59 1uikA1 PHE 492 H 0.15 0.50 0.35 -0.55 8.34 8.79 1uikA1 PHE 492 HA -0.01 0.21 0.94 -0.75 4.62 5.00 1uikA1 PHE 492 HB2 -0.06 0.17 0.04 -0.04 3.15 3.25 1uikA1 PHE 492 HB3 -0.06 0.03 0.14 -0.04 3.06 3.13 1uikA1 PHE 492 HD2 -0.06 0.08 -0.08 -0.04 7.28 7.17 1uikA1 PHE 492 HE2 -0.36 0.05 -0.11 -0.04 7.38 6.91 1uikA1 PHE 492 HZ -0.42 -0.05 -0.12 -0.04 7.32 6.69 1uikA1 LEU 493 H 0.13 0.70 0.31 -0.55 8.37 8.97 1uikA1 LEU 493 HA 0.09 0.00 0.84 -0.75 4.35 4.52 1uikA1 LEU 493 HB2 0.08 0.03 -0.01 -0.04 1.64 1.69 1uikA1 LEU 493 HB3 0.08 -0.03 0.11 -0.04 1.64 1.77 1uikA1 LEU 493 HG 0.10 0.04 -0.26 -0.04 1.64 1.48 1uikA1 LEU 493 HD13 0.15 -0.00 -0.12 -0.04 0.93 0.91 1uikA1 LEU 493 HD23 0.22 -0.00 -0.10 -0.04 0.89 0.97 1uikA1 ALA 494 H 0.14 0.27 0.11 -0.55 8.40 8.37 1uikA1 ALA 494 HA 0.01 0.16 0.65 -0.75 4.34 4.41 1uikA1 ALA 494 HB3 0.03 0.00 -0.01 -0.04 1.41 1.39 1uikA1 GLY 495 H -0.04 0.15 0.14 -0.55 8.43 8.13 1uikA1 GLY 495 HA2 -0.11 0.17 0.40 -0.51 4.01 3.96 1uikA1 GLY 495 HA3 -0.19 -0.01 0.78 -0.51 4.01 4.08 1uikA1 SER 496 H -0.20 0.44 0.01 -0.55 8.46 8.17 1uikA1 SER 496 HA -0.10 0.17 0.55 -0.75 4.49 4.36 1uikA1 SER 496 HB2 -0.10 -0.07 0.13 -0.04 3.95 3.86 1uikA1 SER 496 HB3 -0.10 0.11 0.08 -0.04 3.93 3.98 1uikA1 LYS 497 H -0.35 0.13 -0.28 -0.55 8.42 7.36 1uikA1 LYS 497 HA -0.16 0.19 0.88 -0.75 4.32 4.48 1uikA1 LYS 497 HB2 -0.91 -0.10 -0.02 -0.04 1.87 0.80 1uikA1 LYS 497 HB3 -0.29 0.03 -0.04 -0.04 1.79 1.46 1uikA1 LYS 497 HG2 -0.16 0.11 -0.03 -0.04 1.46 1.34 1uikA1 LYS 497 HG3 -0.28 -0.05 -0.40 -0.04 1.46 0.69 1uikA1 LYS 497 HD2 -0.35 -0.05 -0.06 -0.04 1.69 1.18 1uikA1 LYS 497 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.55 1uikA1 LYS 497 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.90 1uikA1 LYS 497 HE3 -0.12 0.00 -0.04 -0.04 2.99 2.80 1uikA1 ASP 498 H -0.04 0.18 0.08 -0.55 8.40 8.07 1uikA1 ASP 498 HA 0.04 0.04 0.26 -0.75 4.63 4.22 1uikA1 ASP 498 HB2 0.16 0.12 -0.13 -0.04 2.71 2.82 1uikA1 ASP 498 HB3 0.21 0.05 0.28 -0.04 2.70 3.20 1uikA1 ASN 499 H -0.02 0.07 -0.48 -0.55 8.53 7.56 1uikA1 ASN 499 HA 0.08 0.27 0.50 -0.75 4.76 4.85 1uikA1 ASN 499 HB2 -0.03 0.26 -0.30 -0.04 2.88 2.77 1uikA1 ASN 499 HB3 -0.01 -0.07 -0.05 -0.04 2.79 2.63 1uikA1 ASN 499 HD21 0.00 0.02 -0.22 -0.04 7.03 6.80 1uikA1 ASN 499 HD22 -0.02 0.42 -0.18 -0.04 7.74 7.92 1uikA1 VAL 500 H 0.05 0.65 0.24 -0.55 8.24 8.63 1uikA1 VAL 500 HA 0.03 0.05 0.30 -0.75 4.13 3.77 1uikA1 VAL 500 HB 0.06 -0.02 -0.01 -0.04 2.12 2.11 1uikA1 VAL 500 HG13 -0.02 0.03 0.01 -0.04 0.97 0.95 1uikA1 VAL 500 HG23 0.11 0.08 -0.04 -0.04 0.95 1.06 1uikA1 ILE 501 H 0.07 0.20 -0.13 -0.55 8.25 7.83 1uikA1 ILE 501 HA 0.10 0.06 0.34 -0.75 4.18 3.92 1uikA1 ILE 501 HB 0.05 0.04 -0.03 -0.04 1.89 1.91 1uikA1 ILE 501 HG12 0.15 -0.01 0.02 -0.04 1.49 1.62 1uikA1 ILE 501 HG13 0.10 -0.04 0.10 -0.04 1.21 1.32 1uikA1 ILE 501 HG23 0.12 0.01 -0.07 -0.04 0.93 0.95 1uikA1 ILE 501 HD13 0.07 0.05 0.05 -0.04 0.88 1.02 1uikA1 SER 502 H 0.03 0.20 -0.48 -0.55 8.46 7.67 1uikA1 SER 502 HA 0.02 0.08 0.39 -0.75 4.49 4.23 1uikA1 SER 502 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 1uikA1 SER 502 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.86 1uikA1 GLN 503 H 0.03 0.46 -0.61 -0.55 8.47 7.81 1uikA1 GLN 503 HA 0.02 0.11 0.73 -0.75 4.36 4.47 1uikA1 GLN 503 HB2 0.03 0.19 0.08 -0.04 2.15 2.41 1uikA1 GLN 503 HB3 0.02 -0.09 0.05 -0.04 2.02 1.97 1uikA1 GLN 503 HG2 0.02 0.11 -0.16 -0.04 2.40 2.33 1uikA1 GLN 503 HG3 0.02 -0.07 -0.08 -0.04 2.39 2.22 1uikA1 GLN 503 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 1uikA1 GLN 503 HE22 0.00 -0.02 -0.14 -0.04 7.69 7.49 1uikA1 ILE 504 H 0.04 0.30 -0.18 -0.55 8.25 7.87 1uikA1 ILE 504 HA 0.02 0.06 0.55 -0.75 4.18 4.06 1uikA1 ILE 504 HB 0.07 0.13 0.14 -0.04 1.89 2.19 1uikA1 ILE 504 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.43 1uikA1 ILE 504 HG13 0.05 0.11 0.01 -0.04 1.21 1.34 1uikA1 ILE 504 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 1uikA1 ILE 504 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.85 1uikA1 PRO 505 HA 0.02 0.12 0.39 -0.51 4.44 4.46 1uikA1 PRO 505 HB2 0.01 -0.16 0.07 -0.04 2.28 2.16 1uikA1 PRO 505 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1uikA1 PRO 505 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 1uikA1 PRO 505 HG3 0.01 0.13 0.09 -0.04 2.03 2.22 1uikA1 PRO 505 HD2 0.01 0.02 0.21 -0.04 3.68 3.87 1uikA1 PRO 505 HD3 0.01 0.34 0.33 -0.04 3.65 4.30 1uikA1 SER 506 H 0.02 0.19 0.17 -0.55 8.46 8.29 1uikA1 SER 506 HA 0.03 0.15 0.40 -0.75 4.49 4.32 1uikA1 SER 506 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 1uikA1 SER 506 HB3 0.02 -0.04 0.02 -0.04 3.93 3.90 1uikA1 GLN 507 H 0.01 0.09 -0.17 -0.55 8.47 7.86 1uikA1 GLN 507 HA 0.01 0.08 0.39 -0.75 4.36 4.08 1uikA1 GLN 507 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 1uikA1 GLN 507 HB3 0.00 0.07 -0.02 -0.04 2.02 2.03 1uikA1 GLN 507 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1uikA1 GLN 507 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 1uikA1 GLN 507 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 1uikA1 GLN 507 HE22 0.00 0.04 0.01 -0.04 7.69 7.71 1uikA1 VAL 508 H 0.01 0.13 -0.33 -0.55 8.24 7.50 1uikA1 VAL 508 HA -0.02 0.10 0.48 -0.75 4.13 3.94 1uikA1 VAL 508 HB -0.00 0.12 0.03 -0.04 2.12 2.23 1uikA1 VAL 508 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 1uikA1 VAL 508 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.87 1uikA1 GLN 509 H 0.03 0.61 -0.07 -0.55 8.47 8.49 1uikA1 GLN 509 HA 0.04 0.04 0.36 -0.75 4.36 4.05 1uikA1 GLN 509 HB2 0.08 -0.04 0.08 -0.04 2.15 2.23 1uikA1 GLN 509 HB3 0.20 -0.04 -0.06 -0.04 2.02 2.08 1uikA1 GLN 509 HG2 0.14 -0.04 -0.02 -0.04 2.40 2.44 1uikA1 GLN 509 HG3 0.06 0.20 -0.24 -0.04 2.39 2.37 1uikA1 GLN 509 HE21 0.05 -0.12 -0.10 -0.04 6.97 6.76 1uikA1 GLN 509 HE22 0.11 0.11 0.04 -0.04 7.69 7.91 1uikA1 GLU 510 H 0.04 0.60 -0.23 -0.55 8.60 8.46 1uikA1 GLU 510 HA 0.07 0.12 0.29 -0.75 4.29 4.03 1uikA1 GLU 510 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 1uikA1 GLU 510 HB3 0.02 0.09 0.04 -0.04 1.99 2.10 1uikA1 GLU 510 HG2 0.02 0.10 0.01 -0.04 2.34 2.43 1uikA1 GLU 510 HG3 0.03 -0.03 0.12 -0.04 2.34 2.42 1uikA1 LEU 511 H -0.01 0.20 -0.44 -0.55 8.37 7.57 1uikA1 LEU 511 HA -0.01 0.10 0.65 -0.75 4.35 4.34 1uikA1 LEU 511 HB2 -0.03 0.05 0.12 -0.04 1.64 1.74 1uikA1 LEU 511 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.55 1uikA1 LEU 511 HG -0.01 0.09 0.03 -0.04 1.64 1.72 1uikA1 LEU 511 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.81 1uikA1 LEU 511 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1uikA1 ALA 512 H -0.10 0.35 -0.12 -0.55 8.40 7.99 1uikA1 ALA 512 HA -0.19 0.04 0.59 -0.75 4.34 4.03 1uikA1 ALA 512 HB3 -0.45 -0.03 0.07 -0.04 1.41 0.95 1uikA1 PHE 513 H 0.01 0.54 -0.03 -0.55 8.34 8.31 1uikA1 PHE 513 HA -0.00 0.19 0.94 -0.75 4.62 4.99 1uikA1 PHE 513 HB2 0.00 0.07 -0.02 -0.04 3.15 3.16 1uikA1 PHE 513 HB3 -0.00 -0.14 0.03 -0.04 3.06 2.90 1uikA1 PHE 513 HD2 0.00 0.03 -0.01 -0.04 7.28 7.26 1uikA1 PHE 513 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 1uikA1 PHE 513 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1uikA1 PRO 514 HA 0.05 0.12 0.44 -0.51 4.44 4.54 1uikA1 PRO 514 HB2 0.04 -0.03 -0.01 -0.04 2.28 2.24 1uikA1 PRO 514 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 1uikA1 PRO 514 HG2 0.06 -0.12 0.12 -0.04 2.03 2.04 1uikA1 PRO 514 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 1uikA1 PRO 514 HD2 0.27 0.07 0.22 -0.04 3.68 4.19 1uikA1 PRO 514 HD3 0.14 0.18 0.17 -0.04 3.65 4.10 1uikA1 GLY 515 H 0.07 0.03 -0.12 -0.55 8.43 7.86 1uikA1 GLY 515 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1uikA1 GLY 515 HA3 0.02 -0.04 0.25 -0.51 4.01 3.73 1uikA1 SER 516 H 0.02 -0.02 0.16 -0.55 8.46 8.07 1uikA1 SER 516 HA 0.03 0.33 0.59 -0.75 4.49 4.68 1uikA1 SER 516 HB2 0.01 -0.04 0.20 -0.04 3.95 4.09 1uikA1 SER 516 HB3 0.01 0.15 0.15 -0.04 3.93 4.20 1uikA1 ALA 517 H 0.02 0.21 0.17 -0.55 8.40 8.26 1uikA1 ALA 517 HA 0.04 0.17 0.37 -0.75 4.34 4.16 1uikA1 ALA 517 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1uikA1 LYS 518 H 0.01 0.04 -0.22 -0.55 8.42 7.69 1uikA1 LYS 518 HA 0.00 0.15 0.48 -0.75 4.32 4.20 1uikA1 LYS 518 HB2 0.00 0.01 0.07 -0.04 1.87 1.92 1uikA1 LYS 518 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 1uikA1 LYS 518 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.43 1uikA1 LYS 518 HG3 -0.00 0.01 -0.13 -0.04 1.46 1.30 1uikA1 LYS 518 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.70 1uikA1 LYS 518 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1uikA1 LYS 518 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1uikA1 LYS 518 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1uikA1 ASP 519 H 0.00 0.02 -0.15 -0.55 8.40 7.72 1uikA1 ASP 519 HA -0.01 0.08 0.40 -0.75 4.63 4.34 1uikA1 ASP 519 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 1uikA1 ASP 519 HB3 -0.02 0.07 0.00 -0.04 2.70 2.72 1uikA1 ILE 520 H 0.00 0.51 -0.34 -0.55 8.25 7.87 1uikA1 ILE 520 HA -0.07 0.04 0.34 -0.75 4.18 3.73 1uikA1 ILE 520 HB 0.03 0.03 -0.01 -0.04 1.89 1.91 1uikA1 ILE 520 HG12 -0.03 -0.07 -0.14 -0.04 1.49 1.21 1uikA1 ILE 520 HG13 0.02 0.09 -0.20 -0.04 1.21 1.08 1uikA1 ILE 520 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 1uikA1 ILE 520 HD13 0.18 0.02 -0.40 -0.04 0.88 0.64 1uikA1 GLU 521 H 0.00 0.39 -0.21 -0.55 8.60 8.23 1uikA1 GLU 521 HA -0.01 0.08 0.42 -0.75 4.29 4.03 1uikA1 GLU 521 HB2 0.01 0.03 0.11 -0.04 2.09 2.19 1uikA1 GLU 521 HB3 -0.00 0.01 0.13 -0.04 1.99 2.09 1uikA1 GLU 521 HG2 -0.01 -0.01 -0.27 -0.04 2.34 2.01 1uikA1 GLU 521 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 1uikA1 ASN 522 H -0.01 0.55 -0.13 -0.55 8.53 8.39 1uikA1 ASN 522 HA -0.02 0.02 0.35 -0.75 4.76 4.36 1uikA1 ASN 522 HB2 -0.02 0.06 0.13 -0.04 2.88 3.01 1uikA1 ASN 522 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.68 1uikA1 ASN 522 HD21 -0.01 -0.07 -0.06 -0.04 7.03 6.86 1uikA1 ASN 522 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.57 1uikA1 LEU 523 H -0.03 0.47 -0.29 -0.55 8.37 7.98 1uikA1 LEU 523 HA -0.03 -0.00 0.42 -0.75 4.35 3.98 1uikA1 LEU 523 HB2 -0.05 -0.03 0.10 -0.04 1.64 1.62 1uikA1 LEU 523 HB3 -0.07 0.14 0.17 -0.04 1.64 1.85 1uikA1 LEU 523 HG -0.07 0.04 -0.27 -0.04 1.64 1.30 1uikA1 LEU 523 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.84 1uikA1 LEU 523 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.70 1uikA1 ILE 524 H -0.04 0.54 -0.07 -0.55 8.25 8.12 1uikA1 ILE 524 HA -0.04 -0.02 0.34 -0.75 4.18 3.70 1uikA1 ILE 524 HB -0.02 0.07 0.11 -0.04 1.89 2.01 1uikA1 ILE 524 HG12 -0.05 0.25 0.09 -0.04 1.49 1.74 1uikA1 ILE 524 HG13 -0.01 -0.04 -0.11 -0.04 1.21 1.01 1uikA1 ILE 524 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.71 1uikA1 ILE 524 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 1uikA1 LYS 525 H -0.03 0.42 -0.45 -0.55 8.42 7.81 1uikA1 LYS 525 HA -0.03 0.12 0.52 -0.75 4.32 4.18 1uikA1 LYS 525 HB2 -0.02 0.10 0.05 -0.04 1.87 1.96 1uikA1 LYS 525 HB3 -0.02 -0.07 -0.03 -0.04 1.79 1.63 1uikA1 LYS 525 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1uikA1 LYS 525 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.35 1uikA1 LYS 525 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.52 1uikA1 LYS 525 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1uikA1 LYS 525 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1uikA1 LYS 525 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1uikA1 SER 526 H -0.03 0.46 -0.26 -0.55 8.46 8.09 1uikA1 SER 526 HA -0.02 -0.03 0.35 -0.75 4.49 4.04 1uikA1 SER 526 HB2 -0.03 0.06 0.15 -0.04 3.95 4.10 1uikA1 SER 526 HB3 -0.02 -0.12 0.03 -0.04 3.93 3.78 1uikA1 GLN 527 H -0.03 0.23 -0.24 -0.55 8.47 7.88 1uikA1 GLN 527 HA -0.03 -0.00 0.65 -0.75 4.36 4.22 1uikA1 GLN 527 HB2 -0.03 0.01 0.07 -0.04 2.15 2.17 1uikA1 GLN 527 HB3 -0.04 0.00 0.18 -0.04 2.02 2.12 1uikA1 GLN 527 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.26 1uikA1 GLN 527 HG3 -0.06 0.12 -0.09 -0.04 2.39 2.31 1uikA1 GLN 527 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 1uikA1 GLN 527 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.64 1uikA1 SER 528 H -0.04 0.15 0.23 -0.55 8.46 8.26 1uikA1 SER 528 HA -0.06 0.21 0.61 -0.75 4.49 4.50 1uikA1 SER 528 HB2 -0.04 -0.04 0.13 -0.04 3.95 3.95 1uikA1 SER 528 HB3 -0.03 0.12 0.09 -0.04 3.93 4.07 1uikA1 GLU 529 H -0.06 -0.01 -0.08 -0.55 8.60 7.91 1uikA1 GLU 529 HA -0.09 0.18 0.73 -0.75 4.29 4.36 1uikA1 GLU 529 HB2 -0.04 -0.03 -0.00 -0.04 2.09 1.97 1uikA1 GLU 529 HB3 -0.05 0.05 0.14 -0.04 1.99 2.09 1uikA1 GLU 529 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 1uikA1 GLU 529 HG3 -0.01 0.00 0.07 -0.04 2.34 2.36 1uikA1 SER 530 H -0.17 0.25 0.18 -0.55 8.46 8.17 1uikA1 SER 530 HA -0.37 0.15 0.80 -0.75 4.49 4.31 1uikA1 SER 530 HB2 -1.18 0.08 0.04 -0.04 3.95 2.85 1uikA1 SER 530 HB3 -0.46 -0.05 -0.17 -0.04 3.93 3.20 1uikA1 TYR 531 H -0.66 0.26 0.06 -0.55 8.29 7.39 1uikA1 TYR 531 HA -0.98 0.10 0.37 -0.75 4.56 3.29 1uikA1 TYR 531 HB2 -0.41 0.15 0.24 -0.04 3.06 3.01 1uikA1 TYR 531 HB3 -0.98 -0.01 -0.04 -0.04 2.98 1.92 1uikA1 TYR 531 HD2 -1.08 0.01 -0.05 -0.04 7.15 5.99 1uikA1 TYR 531 HE2 -0.41 0.07 -0.08 -0.04 6.85 6.39 1uikA1 PHE 532 H 0.06 0.50 0.17 -0.55 8.34 8.51 1uikA1 PHE 532 HA 0.14 0.37 0.95 -0.75 4.62 5.32 1uikA1 PHE 532 HB2 0.01 -0.12 0.05 -0.04 3.15 3.05 1uikA1 PHE 532 HB3 0.02 0.03 -0.19 -0.04 3.06 2.88 1uikA1 PHE 532 HD2 -0.01 0.02 -0.18 -0.04 7.28 7.07 1uikA1 PHE 532 HE2 -0.53 0.01 -0.33 -0.04 7.38 6.49 1uikA1 PHE 532 HZ -0.40 0.04 -0.33 -0.04 7.32 6.58 1uikA1 VAL 533 H 0.18 0.65 0.25 -0.55 8.24 8.77 1uikA1 VAL 533 HA 0.07 0.16 0.91 -0.75 4.13 4.52 1uikA1 VAL 533 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 1uikA1 VAL 533 HG13 -0.00 -0.01 -0.42 -0.04 0.97 0.49 1uikA1 VAL 533 HG23 0.06 0.06 -0.25 -0.04 0.95 0.78 1uikA1 ASP 534 H 0.03 0.09 0.13 -0.55 8.40 8.11 1uikA1 ASP 534 HA 0.04 0.15 0.58 -0.75 4.63 4.65 1uikA1 ASP 534 HB2 0.02 -0.07 0.12 -0.04 2.71 2.74 1uikA1 ASP 534 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1uikA1 ALA 535 H 0.05 0.78 0.25 -0.55 8.40 8.93 1uikA1 ALA 535 HA 0.05 0.09 0.16 -0.75 4.34 3.89 1uikA1 ALA 535 HB3 0.05 0.00 -0.17 -0.04 1.41 1.25