============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 19 0.840 9.822 13.213 49.702 -99.200 -91.000 PHE 30 1.000 9.047 27.350 17.530 -99.200 -91.000 PHE 38 1.000 11.553 17.473 37.250 -99.200 -91.000 PHE 40 1.000 13.155 15.617 43.319 -99.200 -91.000 TYR 46 0.840 22.539 3.941 45.950 -99.200 -91.000 PHE 63 1.000 1.803 16.994 5.789 -99.200 -91.000 TYR 71 0.840 0.090 20.345 -15.534 -99.200 -91.000 PHE 73 1.000 9.269 22.553 -7.131 -99.200 -91.000 TYR 77 0.840 8.954 23.090 4.335 -99.200 -91.000 TRP 78 1.040 8.928 14.735 5.118 -99.200 -91.000 TRP6 78 1.020 9.686 12.668 5.996 -99.200 -91.000 TYR 82 0.840 8.381 14.133 15.629 -99.200 -91.000 TYR 99 0.840 20.826 6.218 29.062 -99.200 -91.000 PHE 108 1.000 5.055 -1.426 12.857 -99.200 -91.000 TYR 116 0.840 15.733 2.994 44.211 -99.200 -91.000 PHE 118 1.000 12.109 -1.614 49.356 -99.200 -91.000 PHE 135 1.000 9.757 5.515 40.769 -99.200 -91.000 TYR 141 0.840 8.802 6.250 22.399 -99.200 -91.000 TYR 146 0.840 9.000 8.900 11.652 -99.200 -91.000 TYR 156 0.840 30.547 14.079 33.174 -99.200 -91.000 TRP 161 1.040 16.321 8.526 24.699 -99.200 -91.000 TRP6 161 1.020 16.100 10.068 26.482 -99.200 -91.000 HIS 166 0.900 14.631 1.739 9.999 -99.200 -91.000 TRP 173 1.040 4.844 0.758 -5.409 -99.200 -91.000 TRP6 173 1.020 4.881 -1.494 -6.178 -99.200 -91.000 TYR 176 0.840 10.309 4.191 -1.627 -99.200 -91.000 PHE 181 1.000 18.847 10.735 -6.017 -99.200 -91.000 HIS 182 0.900 14.835 4.338 -9.753 -99.200 -91.000 TYR 185 0.840 10.797 6.488 -12.076 -99.200 -91.000 PHE 190 1.000 6.058 11.322 2.668 -99.200 -91.000 TYR 199 0.840 -3.330 20.607 -12.378 -99.200 -91.000 PHE 204 1.000 3.917 16.045 -3.152 -99.200 -91.000 HIS 208 0.900 -5.786 8.030 3.162 -99.200 -91.000 PHE 218 1.000 7.840 10.682 19.537 -99.200 -91.000 PHE 222 1.000 12.274 9.561 24.350 -99.200 -91.000 HIS 228 0.900 22.534 16.297 45.329 -99.200 -91.000 TYR 242 0.840 9.820 17.344 25.061 -99.200 -91.000 TYR 249 0.840 8.953 13.682 -1.522 -99.200 -91.000 TRP 253 1.040 6.029 16.071 -16.898 -99.200 -91.000 TRP6 253 1.020 5.638 13.747 -16.905 -99.200 -91.000 PHE 256 1.000 10.977 13.216 -22.317 -99.200 -91.000 TYR 257 0.840 12.423 10.654 -15.813 -99.200 -91.000 TRP 258 1.040 4.981 13.022 -12.066 -99.200 -91.000 TRP6 258 1.020 4.655 15.289 -11.525 -99.200 -91.000 TYR 263 0.840 16.258 20.018 -1.452 -99.200 -91.000 PHE 266 1.000 15.504 23.924 2.589 -99.200 -91.000 PHE 271 1.000 9.013 25.390 25.108 -99.200 -91.000 TYR 275 0.840 11.247 22.895 34.639 -99.200 -91.000 TRP 279 1.040 19.323 17.438 43.304 -99.200 -91.000 TRP6 279 1.020 19.077 15.254 42.461 -99.200 -91.000 HIS 282 0.900 12.728 15.594 49.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2lkfA1 GLU 1 HA -0.01 -0.06 0.22 -0.75 4.29 3.68 2lkfA1 GLY 2 H 0.02 0.28 0.22 -0.55 8.43 8.41 2lkfA1 GLY 2 HA2 0.02 0.03 0.46 -0.51 4.01 4.01 2lkfA1 GLY 2 HA3 0.03 0.09 0.31 -0.51 4.01 3.93 2lkfA1 LYS 3 H 0.04 0.17 0.20 -0.55 8.42 8.28 2lkfA1 LYS 3 HA 0.05 0.13 0.79 -0.75 4.32 4.53 2lkfA1 LYS 3 HB2 0.02 0.00 -0.29 -0.04 1.87 1.57 2lkfA1 LYS 3 HB3 0.02 0.07 0.05 -0.04 1.79 1.89 2lkfA1 LYS 3 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 2lkfA1 LYS 3 HG3 0.02 -0.10 0.23 -0.04 1.46 1.57 2lkfA1 LYS 3 HD2 0.03 -0.03 0.22 -0.04 1.69 1.87 2lkfA1 LYS 3 HD3 0.02 0.08 0.14 -0.04 1.68 1.88 2lkfA1 LYS 3 HE2 0.01 -0.01 0.09 -0.04 2.99 3.04 2lkfA1 LYS 3 HE3 0.01 0.01 0.07 -0.04 2.99 3.04 2lkfA1 ILE 4 H 0.04 0.15 0.22 -0.55 8.25 8.11 2lkfA1 ILE 4 HA 0.04 0.34 0.99 -0.75 4.18 4.80 2lkfA1 ILE 4 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 2lkfA1 ILE 4 HG12 0.03 -0.01 -0.10 -0.04 1.49 1.37 2lkfA1 ILE 4 HG13 0.10 -0.03 -0.15 -0.04 1.21 1.10 2lkfA1 ILE 4 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.83 2lkfA1 ILE 4 HD13 0.10 -0.00 -0.00 -0.04 0.88 0.93 2lkfA1 THR 5 H 0.03 0.20 0.30 -0.55 8.28 8.26 2lkfA1 THR 5 HA 0.02 0.17 0.86 -0.75 4.39 4.70 2lkfA1 THR 5 HB 0.03 0.11 0.15 -0.04 4.32 4.56 2lkfA1 THR 5 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 2lkfA1 PRO 6 HA 0.01 -0.01 0.50 -0.51 4.44 4.43 2lkfA1 PRO 6 HB2 0.02 0.06 0.03 -0.04 2.28 2.36 2lkfA1 PRO 6 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 2lkfA1 PRO 6 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2lkfA1 PRO 6 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 2lkfA1 PRO 6 HD2 0.02 0.09 0.23 -0.04 3.68 3.97 2lkfA1 PRO 6 HD3 0.02 0.15 0.28 -0.04 3.65 4.06 2lkfA1 VAL 7 H 0.02 0.02 0.19 -0.55 8.24 7.93 2lkfA1 VAL 7 HA 0.07 0.22 0.48 -0.75 4.13 4.15 2lkfA1 VAL 7 HB 0.05 -0.08 0.11 -0.04 2.12 2.15 2lkfA1 VAL 7 HG13 0.15 -0.01 -0.12 -0.04 0.97 0.95 2lkfA1 VAL 7 HG23 -0.02 0.01 0.08 -0.04 0.95 0.99 2lkfA1 SER 8 H 0.10 0.43 0.44 -0.55 8.46 8.87 2lkfA1 SER 8 HA 0.05 0.12 0.90 -0.75 4.49 4.80 2lkfA1 SER 8 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 2lkfA1 SER 8 HB3 0.05 0.12 0.14 -0.04 3.93 4.20 2lkfA1 VAL 9 H 0.02 0.16 0.19 -0.55 8.24 8.06 2lkfA1 VAL 9 HA -0.16 0.29 1.03 -0.75 4.13 4.54 2lkfA1 VAL 9 HB -0.00 -0.02 0.09 -0.04 2.12 2.15 2lkfA1 VAL 9 HG13 -0.19 -0.02 -0.13 -0.04 0.97 0.59 2lkfA1 VAL 9 HG23 0.18 0.02 -0.14 -0.04 0.95 0.96 2lkfA1 LYS 10 H -0.26 0.39 0.19 -0.55 8.42 8.19 2lkfA1 LYS 10 HA -0.05 0.13 0.91 -0.75 4.32 4.56 2lkfA1 LYS 10 HB2 -0.02 0.02 -0.09 -0.04 1.87 1.74 2lkfA1 LYS 10 HB3 -0.05 0.03 0.16 -0.04 1.79 1.89 2lkfA1 LYS 10 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 2lkfA1 LYS 10 HG3 -0.01 0.04 -0.13 -0.04 1.46 1.33 2lkfA1 LYS 10 HD2 -0.00 0.05 0.08 -0.04 1.69 1.77 2lkfA1 LYS 10 HD3 0.00 -0.04 0.04 -0.04 1.68 1.65 2lkfA1 LYS 10 HE2 0.02 0.08 0.02 -0.04 2.99 3.07 2lkfA1 LYS 10 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2lkfA1 LYS 11 H -0.05 0.13 0.08 -0.55 8.42 8.03 2lkfA1 LYS 11 HA -0.06 0.01 0.69 -0.75 4.32 4.21 2lkfA1 LYS 11 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 2lkfA1 LYS 11 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 2lkfA1 LYS 11 HG2 0.02 -0.02 -0.12 -0.04 1.46 1.31 2lkfA1 LYS 11 HG3 0.00 0.05 0.06 -0.04 1.46 1.54 2lkfA1 LYS 11 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 2lkfA1 LYS 11 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 2lkfA1 LYS 11 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 2lkfA1 LYS 11 HE3 0.03 -0.05 -0.25 -0.04 2.99 2.67 2lkfA1 VAL 12 H 0.04 0.29 0.47 -0.55 8.24 8.49 2lkfA1 VAL 12 HA 0.08 0.16 0.85 -0.75 4.13 4.47 2lkfA1 VAL 12 HB 0.15 0.05 0.15 -0.04 2.12 2.42 2lkfA1 VAL 12 HG13 0.23 -0.03 0.02 -0.04 0.97 1.15 2lkfA1 VAL 12 HG23 0.04 0.04 -0.09 -0.04 0.95 0.90 2lkfA1 ASP 13 H 0.10 0.49 0.38 -0.55 8.40 8.83 2lkfA1 ASP 13 HA 0.05 0.26 0.88 -0.75 4.63 5.07 2lkfA1 ASP 13 HB2 0.25 -0.07 0.12 -0.04 2.71 2.98 2lkfA1 ASP 13 HB3 0.08 -0.50 0.18 -0.04 2.70 2.42 2lkfA1 ASP 14 H 0.02 0.18 0.20 -0.55 8.40 8.25 2lkfA1 ASP 14 HA 0.03 0.14 0.44 -0.75 4.63 4.48 2lkfA1 ASP 14 HB2 0.01 -0.06 0.14 -0.04 2.71 2.76 2lkfA1 ASP 14 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 2lkfA1 LYS 15 H 0.06 -0.10 -0.11 -0.55 8.42 7.72 2lkfA1 LYS 15 HA 0.08 0.26 0.79 -0.75 4.32 4.70 2lkfA1 LYS 15 HB2 0.15 -0.01 0.15 -0.04 1.87 2.11 2lkfA1 LYS 15 HB3 0.13 -0.23 0.09 -0.04 1.79 1.75 2lkfA1 LYS 15 HG2 0.06 0.10 -0.08 -0.04 1.46 1.50 2lkfA1 LYS 15 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.37 2lkfA1 LYS 15 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 2lkfA1 LYS 15 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 2lkfA1 LYS 15 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 2lkfA1 LYS 15 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 2lkfA1 VAL 16 H 0.19 -0.05 0.06 -0.55 8.24 7.89 2lkfA1 VAL 16 HA 0.12 0.59 1.09 -0.75 4.13 5.18 2lkfA1 VAL 16 HB 0.32 -0.06 0.12 -0.04 2.12 2.46 2lkfA1 VAL 16 HG13 0.03 0.03 -0.32 -0.04 0.97 0.67 2lkfA1 VAL 16 HG23 0.34 -0.03 -0.03 -0.04 0.95 1.18 2lkfA1 THR 17 H 0.02 0.66 0.41 -0.55 8.28 8.82 2lkfA1 THR 17 HA -0.09 0.11 1.03 -0.75 4.39 4.68 2lkfA1 THR 17 HB -0.07 0.01 0.07 -0.04 4.32 4.28 2lkfA1 THR 17 HG23 -0.46 -0.00 -0.14 -0.04 1.22 0.57 2lkfA1 LEU 18 H -0.26 0.52 0.23 -0.55 8.37 8.31 2lkfA1 LEU 18 HA -0.18 0.36 1.18 -0.75 4.35 4.96 2lkfA1 LEU 18 HB2 -0.07 -0.01 0.15 -0.04 1.64 1.66 2lkfA1 LEU 18 HB3 -0.07 0.00 -0.05 -0.04 1.64 1.47 2lkfA1 LEU 18 HG -0.05 -0.04 -0.18 -0.04 1.64 1.33 2lkfA1 LEU 18 HD13 0.16 0.04 -0.01 -0.04 0.93 1.09 2lkfA1 LEU 18 HD23 -0.22 0.00 -0.19 -0.04 0.89 0.44 2lkfA1 TYR 19 H 0.07 0.54 0.35 -0.55 8.29 8.71 2lkfA1 TYR 19 HA -0.01 0.44 1.13 -0.75 4.56 5.36 2lkfA1 TYR 19 HB2 -0.06 -0.09 0.17 -0.04 3.06 3.03 2lkfA1 TYR 19 HB3 -0.04 0.06 0.02 -0.04 2.98 2.98 2lkfA1 TYR 19 HD2 -0.25 0.05 -0.11 -0.04 7.15 6.80 2lkfA1 TYR 19 HE2 -0.16 -0.01 -0.10 -0.04 6.85 6.53 2lkfA1 LYS 20 H 0.12 0.52 0.42 -0.55 8.42 8.93 2lkfA1 LYS 20 HA 0.18 0.44 1.31 -0.75 4.32 5.49 2lkfA1 LYS 20 HB2 0.09 -0.02 -0.09 -0.04 1.87 1.81 2lkfA1 LYS 20 HB3 0.07 -0.04 0.11 -0.04 1.79 1.90 2lkfA1 LYS 20 HG2 0.09 0.01 -0.38 -0.04 1.46 1.13 2lkfA1 LYS 20 HG3 0.08 0.03 -0.09 -0.04 1.46 1.44 2lkfA1 LYS 20 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.59 2lkfA1 LYS 20 HD3 0.05 -0.03 -0.13 -0.04 1.68 1.53 2lkfA1 LYS 20 HE2 0.07 0.01 -0.08 -0.04 2.99 2.95 2lkfA1 LYS 20 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 2lkfA1 THR 21 H 0.18 0.50 0.39 -0.55 8.28 8.81 2lkfA1 THR 21 HA 0.08 0.22 0.68 -0.75 4.39 4.61 2lkfA1 THR 21 HB 0.07 0.05 -0.10 -0.04 4.32 4.31 2lkfA1 THR 21 HG23 0.11 -0.04 0.01 -0.04 1.22 1.26 2lkfA1 THR 22 H 0.06 0.16 0.24 -0.55 8.28 8.19 2lkfA1 THR 22 HA 0.12 0.29 1.11 -0.75 4.39 5.17 2lkfA1 THR 22 HB 0.04 -0.04 0.12 -0.04 4.32 4.40 2lkfA1 THR 22 HG23 0.03 -0.00 -0.28 -0.04 1.22 0.93 2lkfA1 ALA 23 H 0.10 0.68 0.33 -0.55 8.40 8.97 2lkfA1 ALA 23 HA 0.07 0.31 0.99 -0.75 4.34 4.95 2lkfA1 ALA 23 HB3 -0.04 -0.02 -0.04 -0.04 1.41 1.26 2lkfA1 THR 24 H 0.10 0.36 0.09 -0.55 8.28 8.28 2lkfA1 THR 24 HA 0.07 0.18 0.79 -0.75 4.39 4.67 2lkfA1 THR 24 HB 0.03 0.04 -0.01 -0.04 4.32 4.35 2lkfA1 THR 24 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 2lkfA1 ALA 25 H 0.10 0.39 0.11 -0.55 8.40 8.45 2lkfA1 ALA 25 HA 0.11 0.17 0.79 -0.75 4.34 4.66 2lkfA1 ALA 25 HB3 0.28 -0.01 -0.08 -0.04 1.41 1.56 2lkfA1 ASP 26 H 0.00 0.21 0.10 -0.55 8.40 8.17 2lkfA1 ASP 26 HA -0.28 0.25 1.11 -0.75 4.63 4.96 2lkfA1 ASP 26 HB2 -0.08 -0.00 -0.01 -0.04 2.71 2.57 2lkfA1 ASP 26 HB3 -0.14 -0.00 -0.14 -0.04 2.70 2.38 2lkfA1 SER 27 H -0.54 0.89 0.21 -0.55 8.46 8.48 2lkfA1 SER 27 HA -0.47 0.13 0.82 -0.75 4.49 4.22 2lkfA1 SER 27 HB2 -1.46 0.05 0.03 -0.04 3.95 2.53 2lkfA1 SER 27 HB3 -0.50 0.04 0.22 -0.04 3.93 3.64 2lkfA1 ASP 28 H -0.16 0.24 0.01 -0.55 8.40 7.94 2lkfA1 ASP 28 HA -0.07 0.15 0.59 -0.75 4.63 4.55 2lkfA1 LYS 29 H -0.14 0.01 -0.09 -0.55 8.42 7.65 2lkfA1 LYS 29 HA 0.02 0.14 0.38 -0.75 4.32 4.10 2lkfA1 LYS 29 HB2 -0.14 -0.04 0.13 -0.04 1.87 1.78 2lkfA1 LYS 29 HB3 -0.30 -0.02 0.08 -0.04 1.79 1.51 2lkfA1 LYS 29 HG2 0.13 0.05 -0.03 -0.04 1.46 1.56 2lkfA1 LYS 29 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 2lkfA1 LYS 29 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 2lkfA1 LYS 29 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 2lkfA1 LYS 29 HE2 -0.33 -0.05 -0.02 -0.04 2.99 2.54 2lkfA1 LYS 29 HE3 0.22 0.03 -0.05 -0.04 2.99 3.15 2lkfA1 PHE 30 H -0.10 -0.03 -0.19 -0.55 8.34 7.47 2lkfA1 PHE 30 HA 0.01 0.17 0.34 -0.75 4.62 4.39 2lkfA1 PHE 30 HB2 -0.00 -0.06 -0.06 -0.04 3.15 2.98 2lkfA1 PHE 30 HB3 0.04 0.07 0.01 -0.04 3.06 3.14 2lkfA1 PHE 30 HD2 0.07 0.01 -0.31 -0.04 7.28 7.01 2lkfA1 PHE 30 HE2 0.05 0.11 0.03 -0.04 7.38 7.53 2lkfA1 PHE 30 HZ 0.04 -0.01 -0.24 -0.04 7.32 7.06 2lkfA1 LYS 31 H 0.04 0.10 -0.83 -0.55 8.42 7.18 2lkfA1 LYS 31 HA 0.01 0.04 0.30 -0.75 4.32 3.92 2lkfA1 LYS 31 HB2 0.09 0.08 -0.17 -0.04 1.87 1.82 2lkfA1 LYS 31 HB3 0.05 -0.08 0.17 -0.04 1.79 1.90 2lkfA1 LYS 31 HG2 0.03 0.00 0.03 -0.04 1.46 1.48 2lkfA1 LYS 31 HG3 0.06 0.16 -0.14 -0.04 1.46 1.50 2lkfA1 LYS 31 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.64 2lkfA1 LYS 31 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 2lkfA1 LYS 31 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 2lkfA1 LYS 31 HE3 0.04 0.04 -0.00 -0.04 2.99 3.03 2lkfA1 ILE 32 H -0.05 0.29 -0.05 -0.55 8.25 7.90 2lkfA1 ILE 32 HA 0.12 0.27 0.94 -0.75 4.18 4.75 2lkfA1 ILE 32 HB 0.01 -0.17 0.06 -0.04 1.89 1.75 2lkfA1 ILE 32 HG12 0.22 0.01 -0.00 -0.04 1.49 1.68 2lkfA1 ILE 32 HG13 0.21 0.14 -0.42 -0.04 1.21 1.10 2lkfA1 ILE 32 HG23 0.32 0.01 -0.04 -0.04 0.93 1.18 2lkfA1 ILE 32 HD13 0.33 -0.00 -0.12 -0.04 0.88 1.05 2lkfA1 SER 33 H 0.09 0.88 0.32 -0.55 8.46 9.21 2lkfA1 SER 33 HA -0.08 0.12 1.01 -0.75 4.49 4.79 2lkfA1 SER 33 HB2 -0.02 0.00 -0.08 -0.04 3.95 3.81 2lkfA1 SER 33 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 2lkfA1 GLN 34 H -0.02 0.65 0.31 -0.55 8.47 8.87 2lkfA1 GLN 34 HA -0.12 0.26 0.93 -0.75 4.36 4.68 2lkfA1 GLN 34 HB2 -0.01 -0.06 0.09 -0.04 2.15 2.13 2lkfA1 GLN 34 HB3 -0.22 -0.03 -0.03 -0.04 2.02 1.70 2lkfA1 GLN 34 HG2 -2.08 0.06 -0.10 -0.04 2.40 0.25 2lkfA1 GLN 34 HG3 -0.22 -0.04 -0.16 -0.04 2.39 1.93 2lkfA1 GLN 34 HE21 -0.11 0.55 -0.03 -0.04 6.97 7.34 2lkfA1 GLN 34 HE22 -0.53 -0.05 -0.28 -0.04 7.69 6.79 2lkfA1 ILE 35 H 0.04 0.48 0.11 -0.55 8.25 8.33 2lkfA1 ILE 35 HA 0.02 0.21 0.77 -0.75 4.18 4.43 2lkfA1 ILE 35 HB 0.02 -0.10 -0.18 -0.04 1.89 1.59 2lkfA1 ILE 35 HG12 0.01 0.04 -0.01 -0.04 1.49 1.50 2lkfA1 ILE 35 HG13 0.02 -0.00 -0.62 -0.04 1.21 0.56 2lkfA1 ILE 35 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 2lkfA1 ILE 35 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 2lkfA1 LEU 36 H 0.00 0.78 0.22 -0.55 8.37 8.83 2lkfA1 LEU 36 HA -0.12 0.30 1.16 -0.75 4.35 4.94 2lkfA1 LEU 36 HB2 -0.03 -0.09 0.08 -0.04 1.64 1.55 2lkfA1 LEU 36 HB3 -0.44 0.00 -0.13 -0.04 1.64 1.03 2lkfA1 LEU 36 HG -0.01 -0.04 -0.26 -0.04 1.64 1.28 2lkfA1 LEU 36 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2lkfA1 LEU 36 HD23 -0.02 0.06 -0.21 -0.04 0.89 0.67 2lkfA1 THR 37 H -0.15 0.68 0.27 -0.55 8.28 8.53 2lkfA1 THR 37 HA 0.03 0.17 0.99 -0.75 4.39 4.83 2lkfA1 THR 37 HB -0.05 -0.01 0.25 -0.04 4.32 4.47 2lkfA1 THR 37 HG23 0.03 0.01 -0.16 -0.04 1.22 1.05 2lkfA1 PHE 38 H 0.29 0.59 0.37 -0.55 8.34 9.04 2lkfA1 PHE 38 HA -0.22 0.05 0.68 -0.75 4.62 4.37 2lkfA1 PHE 38 HB2 -0.05 0.02 0.14 -0.04 3.15 3.21 2lkfA1 PHE 38 HB3 -0.60 -0.01 -0.13 -0.04 3.06 2.28 2lkfA1 PHE 38 HD2 -0.29 0.10 -0.11 -0.04 7.28 6.94 2lkfA1 PHE 38 HE2 -0.31 -0.01 -0.16 -0.04 7.38 6.86 2lkfA1 PHE 38 HZ -0.43 -0.02 -0.19 -0.04 7.32 6.63 2lkfA1 ASN 39 H -0.21 0.37 0.09 -0.55 8.53 8.23 2lkfA1 ASN 39 HA -0.00 0.31 1.02 -0.75 4.76 5.33 2lkfA1 ASN 39 HB2 -0.19 0.02 0.23 -0.04 2.88 2.90 2lkfA1 ASN 39 HB3 -0.37 -0.02 -0.03 -0.04 2.79 2.32 2lkfA1 ASN 39 HD21 0.10 -0.06 -0.12 -0.04 7.03 6.91 2lkfA1 ASN 39 HD22 0.06 0.32 0.05 -0.04 7.74 8.13 2lkfA1 PHE 40 H 0.25 0.70 0.26 -0.55 8.34 9.00 2lkfA1 PHE 40 HA -0.02 0.15 0.85 -0.75 4.62 4.84 2lkfA1 PHE 40 HB2 0.08 -0.00 0.23 -0.04 3.15 3.41 2lkfA1 PHE 40 HB3 0.12 0.01 0.02 -0.04 3.06 3.17 2lkfA1 PHE 40 HD2 0.02 0.15 -0.07 -0.04 7.28 7.34 2lkfA1 PHE 40 HE2 -0.56 -0.02 -0.28 -0.04 7.38 6.48 2lkfA1 PHE 40 HZ -0.44 -0.07 -0.34 -0.04 7.32 6.43 2lkfA1 ILE 41 H 0.01 0.77 0.37 -0.55 8.25 8.85 2lkfA1 ILE 41 HA -0.14 0.29 1.14 -0.75 4.18 4.72 2lkfA1 ILE 41 HB -0.42 -0.06 0.19 -0.04 1.89 1.57 2lkfA1 ILE 41 HG12 -0.67 0.05 -0.30 -0.04 1.49 0.53 2lkfA1 ILE 41 HG13 -0.52 0.11 -0.26 -0.04 1.21 0.51 2lkfA1 ILE 41 HG23 -0.66 -0.02 -0.23 -0.04 0.93 -0.02 2lkfA1 ILE 41 HD13 -0.97 -0.02 -0.18 -0.04 0.88 -0.34 2lkfA1 LYS 42 H 0.05 0.62 0.25 -0.55 8.42 8.78 2lkfA1 LYS 42 HA 0.16 0.11 0.91 -0.75 4.32 4.75 2lkfA1 LYS 42 HB2 0.20 -0.01 0.23 -0.04 1.87 2.24 2lkfA1 LYS 42 HB3 0.18 0.03 0.05 -0.04 1.79 2.01 2lkfA1 LYS 42 HG2 0.20 -0.01 -0.08 -0.04 1.46 1.53 2lkfA1 LYS 42 HG3 0.31 0.03 -0.00 -0.04 1.46 1.76 2lkfA1 LYS 42 HD2 0.24 0.02 0.02 -0.04 1.69 1.93 2lkfA1 LYS 42 HD3 0.25 0.04 -0.06 -0.04 1.68 1.87 2lkfA1 LYS 42 HE2 0.47 -0.09 -0.00 -0.04 2.99 3.33 2lkfA1 LYS 42 HE3 0.48 -0.06 -0.10 -0.04 2.99 3.26 2lkfA1 ASP 43 H 0.17 0.35 0.19 -0.55 8.40 8.56 2lkfA1 ASP 43 HA 0.17 0.11 0.68 -0.75 4.63 4.84 2lkfA1 ASP 43 HB2 0.25 0.05 -0.11 -0.04 2.71 2.86 2lkfA1 ASP 43 HB3 0.32 0.12 0.10 -0.04 2.70 3.21 2lkfA1 LYS 44 H 0.14 0.27 0.06 -0.55 8.42 8.33 2lkfA1 LYS 44 HA 0.10 0.17 0.53 -0.75 4.32 4.38 2lkfA1 LYS 44 HB2 0.09 -0.15 0.17 -0.04 1.87 1.94 2lkfA1 LYS 44 HB3 0.07 0.01 0.10 -0.04 1.79 1.93 2lkfA1 LYS 44 HG2 0.08 -0.02 0.06 -0.04 1.46 1.53 2lkfA1 LYS 44 HG3 0.10 0.17 0.11 -0.04 1.46 1.80 2lkfA1 LYS 44 HD2 0.07 0.08 0.29 -0.04 1.69 2.09 2lkfA1 LYS 44 HD3 0.06 -0.09 0.06 -0.04 1.68 1.66 2lkfA1 LYS 44 HE2 0.08 -0.02 0.04 -0.04 2.99 3.06 2lkfA1 LYS 44 HE3 0.06 0.17 0.13 -0.04 2.99 3.30 2lkfA1 SER 45 H 0.17 -0.05 -0.27 -0.55 8.46 7.76 2lkfA1 SER 45 HA 0.10 0.24 0.72 -0.75 4.49 4.80 2lkfA1 SER 45 HB2 0.10 0.07 0.14 -0.04 3.95 4.22 2lkfA1 SER 45 HB3 0.10 -0.06 0.02 -0.04 3.93 3.96 2lkfA1 TYR 46 H 0.21 0.45 -0.53 -0.55 8.29 7.86 2lkfA1 TYR 46 HA 0.06 0.16 0.65 -0.75 4.56 4.67 2lkfA1 TYR 46 HB2 0.14 -0.19 -0.43 -0.04 3.06 2.54 2lkfA1 TYR 46 HB3 0.15 0.09 0.01 -0.04 2.98 3.18 2lkfA1 TYR 46 HD2 0.11 0.20 0.10 -0.04 7.15 7.51 2lkfA1 TYR 46 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.86 2lkfA1 ASP 47 H -0.39 0.17 0.07 -0.55 8.40 7.70 2lkfA1 ASP 47 HA -0.10 0.19 0.65 -0.75 4.63 4.62 2lkfA1 ASP 47 HB2 -0.12 0.00 0.21 -0.04 2.71 2.76 2lkfA1 ASP 47 HB3 -0.10 0.00 0.07 -0.04 2.70 2.64 2lkfA1 LYS 48 H -0.21 0.29 -0.55 -0.55 8.42 7.39 2lkfA1 LYS 48 HA -0.10 0.12 0.89 -0.75 4.32 4.48 2lkfA1 LYS 48 HB2 -0.60 -0.13 -0.21 -0.04 1.87 0.89 2lkfA1 LYS 48 HB3 0.18 0.02 -0.10 -0.04 1.79 1.84 2lkfA1 LYS 48 HG2 -0.04 0.18 -0.13 -0.04 1.46 1.43 2lkfA1 LYS 48 HG3 -0.14 0.04 0.03 -0.04 1.46 1.36 2lkfA1 LYS 48 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 2lkfA1 LYS 48 HD3 0.12 -0.02 -0.09 -0.04 1.68 1.65 2lkfA1 LYS 48 HE2 0.00 0.07 -0.18 -0.04 2.99 2.84 2lkfA1 LYS 48 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.84 2lkfA1 ASP 49 H 0.02 0.47 0.35 -0.55 8.40 8.70 2lkfA1 ASP 49 HA 0.23 0.14 0.76 -0.75 4.63 5.00 2lkfA1 ASP 49 HB2 0.21 -0.15 0.16 -0.04 2.71 2.89 2lkfA1 ASP 49 HB3 0.51 0.05 0.07 -0.04 2.70 3.29 2lkfA1 THR 50 H 0.21 0.40 0.34 -0.55 8.28 8.69 2lkfA1 THR 50 HA 0.27 0.34 1.18 -0.75 4.39 5.42 2lkfA1 THR 50 HB -0.10 -0.03 0.13 -0.04 4.32 4.28 2lkfA1 THR 50 HG23 0.08 -0.01 -0.16 -0.04 1.22 1.09 2lkfA1 LEU 51 H 0.22 0.82 0.35 -0.55 8.37 9.21 2lkfA1 LEU 51 HA -0.21 0.29 0.94 -0.75 4.35 4.60 2lkfA1 LEU 51 HB2 -0.45 -0.00 -0.13 -0.04 1.64 1.02 2lkfA1 LEU 51 HB3 0.11 -0.01 0.08 -0.04 1.64 1.77 2lkfA1 LEU 51 HG -0.24 -0.00 -0.40 -0.04 1.64 0.96 2lkfA1 LEU 51 HD13 -1.05 0.01 -0.27 -0.04 0.93 -0.42 2lkfA1 LEU 51 HD23 -0.29 -0.02 -0.18 -0.04 0.89 0.37 2lkfA1 VAL 52 H -0.23 0.69 0.17 -0.55 8.24 8.32 2lkfA1 VAL 52 HA 0.01 0.21 0.93 -0.75 4.13 4.53 2lkfA1 VAL 52 HB -0.12 0.03 0.13 -0.04 2.12 2.12 2lkfA1 VAL 52 HG13 0.22 -0.01 -0.25 -0.04 0.97 0.88 2lkfA1 VAL 52 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 2lkfA1 LEU 53 H -0.05 0.77 0.22 -0.55 8.37 8.77 2lkfA1 LEU 53 HA -0.32 0.26 0.90 -0.75 4.35 4.43 2lkfA1 LEU 53 HB2 -0.39 -0.05 -0.08 -0.04 1.64 1.08 2lkfA1 LEU 53 HB3 -0.12 0.03 0.11 -0.04 1.64 1.62 2lkfA1 LEU 53 HG -0.23 -0.00 -0.43 -0.04 1.64 0.93 2lkfA1 LEU 53 HD13 -1.37 0.02 -0.30 -0.04 0.93 -0.77 2lkfA1 LEU 53 HD23 -0.17 -0.02 -0.18 -0.04 0.89 0.48 2lkfA1 LYS 54 H -0.18 0.63 0.28 -0.55 8.42 8.59 2lkfA1 LYS 54 HA -0.02 0.32 1.09 -0.75 4.32 4.96 2lkfA1 LYS 54 HB2 -0.01 -0.04 -0.10 -0.04 1.87 1.68 2lkfA1 LYS 54 HB3 -0.04 0.00 0.17 -0.04 1.79 1.88 2lkfA1 LYS 54 HG2 -0.05 -0.05 -0.33 -0.04 1.46 0.99 2lkfA1 LYS 54 HG3 -0.05 0.06 -0.16 -0.04 1.46 1.28 2lkfA1 LYS 54 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.51 2lkfA1 LYS 54 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 2lkfA1 LYS 54 HE2 -0.06 -0.05 -0.04 -0.04 2.99 2.80 2lkfA1 LYS 54 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 2lkfA1 ALA 55 H 0.00 0.64 0.28 -0.55 8.40 8.78 2lkfA1 ALA 55 HA 0.01 0.25 0.99 -0.75 4.34 4.83 2lkfA1 ALA 55 HB3 0.17 -0.02 0.00 -0.04 1.41 1.52 2lkfA1 THR 56 H 0.04 0.64 0.39 -0.55 8.28 8.80 2lkfA1 THR 56 HA -0.07 0.38 0.67 -0.75 4.39 4.62 2lkfA1 THR 56 HB -0.06 -0.03 0.23 -0.04 4.32 4.42 2lkfA1 THR 56 HG23 -0.07 -0.01 -0.12 -0.04 1.22 0.99 2lkfA1 GLY 57 H -0.05 0.22 0.17 -0.55 8.43 8.23 2lkfA1 GLY 57 HA2 0.02 -0.05 0.22 -0.51 4.01 3.68 2lkfA1 GLY 57 HA3 0.12 0.33 1.02 -0.51 4.01 4.97 2lkfA1 ASN 58 H 0.13 0.74 0.40 -0.55 8.53 9.26 2lkfA1 ASN 58 HA -0.06 0.26 0.81 -0.75 4.76 5.01 2lkfA1 ASN 58 HB2 -0.03 0.09 -0.09 -0.04 2.88 2.82 2lkfA1 ASN 58 HB3 0.02 -0.10 -0.07 -0.04 2.79 2.59 2lkfA1 ASN 58 HD21 0.05 0.01 -0.19 -0.04 7.03 6.86 2lkfA1 ASN 58 HD22 0.03 -0.08 -0.22 -0.04 7.74 7.43 2lkfA1 ILE 59 H 0.02 0.71 0.34 -0.55 8.25 8.76 2lkfA1 ILE 59 HA 0.21 0.10 0.99 -0.75 4.18 4.72 2lkfA1 ILE 59 HB 0.31 -0.06 0.16 -0.04 1.89 2.27 2lkfA1 ILE 59 HG12 0.33 0.00 -0.09 -0.04 1.49 1.69 2lkfA1 ILE 59 HG13 0.09 -0.03 -0.28 -0.04 1.21 0.94 2lkfA1 ILE 59 HG23 0.36 0.07 -0.11 -0.04 0.93 1.21 2lkfA1 ILE 59 HD13 0.14 -0.00 -0.06 -0.04 0.88 0.92 2lkfA1 ASN 60 H 0.15 0.46 0.20 -0.55 8.53 8.79 2lkfA1 ASN 60 HA 0.13 0.03 0.74 -0.75 4.76 4.90 2lkfA1 ASN 60 HB2 0.09 0.22 0.25 -0.04 2.88 3.40 2lkfA1 ASN 60 HB3 0.11 0.05 0.06 -0.04 2.79 2.97 2lkfA1 ASN 60 HD21 0.07 -0.01 0.07 -0.04 7.03 7.11 2lkfA1 ASN 60 HD22 0.06 -0.01 0.06 -0.04 7.74 7.82 2lkfA1 SER 61 H 0.17 0.51 0.27 -0.55 8.46 8.87 2lkfA1 SER 61 HA 0.32 0.08 0.35 -0.75 4.49 4.49 2lkfA1 SER 61 HB2 0.18 0.22 -0.54 -0.04 3.95 3.77 2lkfA1 SER 61 HB3 0.22 -0.19 -0.11 -0.04 3.93 3.81 2lkfA1 GLY 62 H 0.14 0.13 -0.13 -0.55 8.43 8.02 2lkfA1 GLY 62 HA2 0.06 0.02 0.16 -0.51 4.01 3.74 2lkfA1 GLY 62 HA3 0.04 0.13 0.45 -0.51 4.01 4.12 2lkfA1 PHE 63 H 0.30 -0.02 -0.36 -0.55 8.34 7.70 2lkfA1 PHE 63 HA 0.15 0.25 0.28 -0.75 4.62 4.54 2lkfA1 PHE 63 HB2 0.12 0.02 0.21 -0.04 3.15 3.47 2lkfA1 PHE 63 HB3 0.06 0.03 0.17 -0.04 3.06 3.28 2lkfA1 PHE 63 HD2 0.09 -0.02 0.06 -0.04 7.28 7.37 2lkfA1 PHE 63 HE2 -0.14 -0.07 -0.08 -0.04 7.38 7.04 2lkfA1 PHE 63 HZ -0.21 -0.02 -0.05 -0.04 7.32 6.99 2lkfA1 VAL 64 H -0.30 0.40 0.33 -0.55 8.24 8.11 2lkfA1 VAL 64 HA -0.17 0.10 0.91 -0.75 4.13 4.22 2lkfA1 VAL 64 HB 0.08 -0.15 0.28 -0.04 2.12 2.28 2lkfA1 VAL 64 HG13 -0.02 0.04 -0.05 -0.04 0.97 0.89 2lkfA1 VAL 64 HG23 -0.07 0.06 0.01 -0.04 0.95 0.90 2lkfA1 LYS 65 H -0.24 0.11 0.12 -0.55 8.42 7.86 2lkfA1 LYS 65 HA -0.51 0.07 0.41 -0.75 4.32 3.54 2lkfA1 LYS 65 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 2lkfA1 LYS 65 HB3 0.09 -0.03 0.13 -0.04 1.79 1.95 2lkfA1 LYS 65 HG2 -0.03 -0.07 0.06 -0.04 1.46 1.38 2lkfA1 LYS 65 HG3 -0.03 0.09 -0.21 -0.04 1.46 1.27 2lkfA1 LYS 65 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 2lkfA1 LYS 65 HD3 0.06 -0.02 0.05 -0.04 1.68 1.74 2lkfA1 LYS 65 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2lkfA1 LYS 65 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2lkfA1 PRO 66 HA -0.08 0.19 0.89 -0.51 4.44 4.92 2lkfA1 PRO 66 HB2 0.10 -0.03 0.01 -0.04 2.28 2.32 2lkfA1 PRO 66 HB3 -0.27 0.08 0.01 -0.04 2.02 1.80 2lkfA1 PRO 66 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 2lkfA1 PRO 66 HG3 -0.05 0.04 0.04 -0.04 2.03 2.02 2lkfA1 PRO 66 HD2 -0.05 0.03 0.25 -0.04 3.68 3.86 2lkfA1 PRO 66 HD3 -0.29 0.12 0.14 -0.04 3.65 3.59 2lkfA1 ASN 67 H 0.01 0.13 0.22 -0.55 8.53 8.34 2lkfA1 ASN 67 HA 0.01 0.16 0.60 -0.75 4.76 4.77 2lkfA1 ASN 67 HB2 0.02 0.09 0.15 -0.04 2.88 3.10 2lkfA1 ASN 67 HB3 0.04 -0.05 0.24 -0.04 2.79 2.98 2lkfA1 ASN 67 HD21 0.04 0.02 -0.01 -0.04 7.03 7.04 2lkfA1 ASN 67 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 2lkfA1 PRO 68 HA 0.03 0.05 0.28 -0.51 4.44 4.29 2lkfA1 PRO 68 HB2 -0.06 0.00 0.01 -0.04 2.28 2.19 2lkfA1 PRO 68 HB3 -0.01 0.11 0.02 -0.04 2.02 2.10 2lkfA1 PRO 68 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.98 2lkfA1 PRO 68 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2lkfA1 PRO 68 HD2 0.01 0.03 0.26 -0.04 3.68 3.94 2lkfA1 PRO 68 HD3 0.01 0.36 0.24 -0.04 3.65 4.21 2lkfA1 ASN 69 H 0.03 0.07 -0.44 -0.55 8.53 7.64 2lkfA1 ASN 69 HA -0.04 0.21 0.69 -0.75 4.76 4.87 2lkfA1 ASN 69 HB2 0.06 -0.00 -0.01 -0.04 2.88 2.88 2lkfA1 ASN 69 HB3 0.08 0.01 0.11 -0.04 2.79 2.94 2lkfA1 ASN 69 HD21 -0.08 0.01 -0.08 -0.04 7.03 6.84 2lkfA1 ASN 69 HD22 -0.16 0.05 -0.08 -0.04 7.74 7.52 2lkfA1 ASP 70 H 0.14 0.31 -0.20 -0.55 8.40 8.11 2lkfA1 ASP 70 HA 0.19 0.04 0.55 -0.75 4.63 4.66 2lkfA1 ASP 70 HB2 0.12 -0.11 0.15 -0.04 2.71 2.83 2lkfA1 ASP 70 HB3 0.12 0.34 0.14 -0.04 2.70 3.27 2lkfA1 TYR 71 H 0.25 0.12 0.24 -0.55 8.29 8.35 2lkfA1 TYR 71 HA -0.05 0.12 0.82 -0.75 4.56 4.70 2lkfA1 TYR 71 HB2 -0.18 0.09 0.09 -0.04 3.06 3.01 2lkfA1 TYR 71 HB3 -0.08 -0.04 0.16 -0.04 2.98 2.97 2lkfA1 TYR 71 HD2 -1.15 -0.03 -0.04 -0.04 7.15 5.89 2lkfA1 TYR 71 HE2 -0.39 0.01 -0.08 -0.04 6.85 6.35 2lkfA1 ASP 72 H 0.16 0.05 0.18 -0.55 8.40 8.24 2lkfA1 ASP 72 HA -0.08 0.31 1.10 -0.75 4.63 5.20 2lkfA1 ASP 72 HB2 0.10 -0.02 0.13 -0.04 2.71 2.88 2lkfA1 ASP 72 HB3 0.04 0.08 0.14 -0.04 2.70 2.92 2lkfA1 PHE 73 H 0.25 0.04 0.11 -0.55 8.34 8.19 2lkfA1 PHE 73 HA 0.17 0.42 1.08 -0.75 4.62 5.53 2lkfA1 PHE 73 HB2 0.06 0.03 -0.02 -0.04 3.15 3.19 2lkfA1 PHE 73 HB3 0.07 -0.10 0.11 -0.04 3.06 3.10 2lkfA1 PHE 73 HD2 0.06 -0.00 -0.08 -0.04 7.28 7.21 2lkfA1 PHE 73 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.23 2lkfA1 PHE 73 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.13 2lkfA1 SER 74 H -0.43 0.68 0.34 -0.55 8.46 8.50 2lkfA1 SER 74 HA -0.26 0.09 0.68 -0.75 4.49 4.24 2lkfA1 SER 74 HB2 0.02 -0.12 -0.42 -0.04 3.95 3.39 2lkfA1 SER 74 HB3 0.07 0.08 -0.30 -0.04 3.93 3.74 2lkfA1 LYS 75 H -0.13 0.20 0.24 -0.55 8.42 8.17 2lkfA1 LYS 75 HA -0.10 0.30 0.96 -0.75 4.32 4.73 2lkfA1 LYS 75 HB2 -0.19 0.06 0.03 -0.04 1.87 1.73 2lkfA1 LYS 75 HB3 -0.29 -0.02 -0.16 -0.04 1.79 1.28 2lkfA1 LYS 75 HG2 -0.11 -0.11 0.01 -0.04 1.46 1.21 2lkfA1 LYS 75 HG3 -0.09 0.06 -0.18 -0.04 1.46 1.21 2lkfA1 LYS 75 HD2 -0.08 0.03 -0.09 -0.04 1.69 1.51 2lkfA1 LYS 75 HD3 0.09 -0.02 -0.10 -0.04 1.68 1.61 2lkfA1 LYS 75 HE2 0.10 -0.04 -0.04 -0.04 2.99 2.97 2lkfA1 LYS 75 HE3 0.09 0.02 -0.06 -0.04 2.99 3.00 2lkfA1 LEU 76 H -0.17 0.65 0.41 -0.55 8.37 8.72 2lkfA1 LEU 76 HA -0.22 0.27 0.63 -0.75 4.35 4.27 2lkfA1 LEU 76 HB2 -0.40 0.13 0.14 -0.04 1.64 1.47 2lkfA1 LEU 76 HB3 -0.60 -0.01 -0.12 -0.04 1.64 0.87 2lkfA1 LEU 76 HG -0.14 -0.00 -0.03 -0.04 1.64 1.42 2lkfA1 LEU 76 HD13 0.10 -0.02 -0.30 -0.04 0.93 0.67 2lkfA1 LEU 76 HD23 -0.81 -0.01 -0.10 -0.04 0.89 -0.07 2lkfA1 TYR 77 H -0.13 0.56 0.32 -0.55 8.29 8.49 2lkfA1 TYR 77 HA 0.18 0.34 1.00 -0.75 4.56 5.33 2lkfA1 TYR 77 HB2 -0.08 -0.04 0.22 -0.04 3.06 3.12 2lkfA1 TYR 77 HB3 0.02 0.07 -0.02 -0.04 2.98 3.01 2lkfA1 TYR 77 HD2 0.02 0.02 -0.18 -0.04 7.15 6.96 2lkfA1 TYR 77 HE2 0.12 -0.04 -0.16 -0.04 6.85 6.74 2lkfA1 TRP 78 H 0.41 0.47 0.31 -0.55 7.97 8.62 2lkfA1 TRP 78 HA 0.41 0.21 0.88 -0.75 4.62 5.37 2lkfA1 TRP 78 HB2 0.31 0.13 0.06 -0.04 3.23 3.70 2lkfA1 TRP 78 HB3 0.38 0.00 -0.16 -0.04 3.23 3.41 2lkfA1 TRP 78 HD1 0.21 0.06 -0.15 -0.04 7.22 7.30 2lkfA1 TRP 78 HE1 0.17 -0.04 -0.25 -0.04 10.20 10.04 2lkfA1 TRP 78 HE3 0.35 0.13 -0.20 -0.04 7.59 7.82 2lkfA1 TRP 78 HZ2 -0.05 -0.02 -0.14 -0.04 7.44 7.20 2lkfA1 TRP 78 HZ3 0.12 0.03 -0.06 -0.04 7.13 7.17 2lkfA1 TRP 78 HH2 -0.09 -0.06 -0.14 -0.04 7.19 6.86 2lkfA1 GLY 79 H 0.43 0.66 0.29 -0.55 8.43 9.27 2lkfA1 GLY 79 HA2 -0.14 0.11 0.82 -0.51 4.01 4.29 2lkfA1 GLY 79 HA3 0.06 0.12 0.44 -0.51 4.01 4.13 2lkfA1 ALA 80 H -0.47 0.48 0.44 -0.55 8.40 8.30 2lkfA1 ALA 80 HA -0.56 0.12 0.65 -0.75 4.34 3.80 2lkfA1 ALA 80 HB3 -1.02 -0.02 0.07 -0.04 1.41 0.39 2lkfA1 LYS 81 H -0.32 0.33 0.26 -0.55 8.42 8.13 2lkfA1 LYS 81 HA 0.02 0.34 0.75 -0.75 4.32 4.67 2lkfA1 LYS 81 HB2 -0.10 -0.00 -0.17 -0.04 1.87 1.55 2lkfA1 LYS 81 HB3 -0.11 -0.09 0.02 -0.04 1.79 1.57 2lkfA1 LYS 81 HG2 -0.00 0.02 -0.32 -0.04 1.46 1.11 2lkfA1 LYS 81 HG3 0.01 0.03 -0.23 -0.04 1.46 1.23 2lkfA1 LYS 81 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.51 2lkfA1 LYS 81 HD3 -0.02 -0.03 -0.15 -0.04 1.68 1.44 2lkfA1 LYS 81 HE2 0.02 -0.02 -0.13 -0.04 2.99 2.82 2lkfA1 LYS 81 HE3 0.02 0.02 -0.19 -0.04 2.99 2.80 2lkfA1 TYR 82 H 0.12 0.54 0.23 -0.55 8.29 8.62 2lkfA1 TYR 82 HA 0.02 0.35 1.08 -0.75 4.56 5.26 2lkfA1 TYR 82 HB2 -0.28 -0.07 0.19 -0.04 3.06 2.87 2lkfA1 TYR 82 HB3 0.09 0.02 0.05 -0.04 2.98 3.10 2lkfA1 TYR 82 HD2 -0.02 0.05 -0.05 -0.04 7.15 7.08 2lkfA1 TYR 82 HE2 0.01 0.11 -0.28 -0.04 6.85 6.65 2lkfA1 ASN 83 H 0.09 0.51 0.23 -0.55 8.53 8.80 2lkfA1 ASN 83 HA 0.07 0.35 1.16 -0.75 4.76 5.59 2lkfA1 ASN 83 HB2 0.05 -0.06 0.01 -0.04 2.88 2.84 2lkfA1 ASN 83 HB3 0.03 0.01 -0.04 -0.04 2.79 2.76 2lkfA1 ASN 83 HD21 -0.01 -0.01 -0.20 -0.04 7.03 6.76 2lkfA1 ASN 83 HD22 0.01 -0.00 -0.19 -0.04 7.74 7.51 2lkfA1 VAL 84 H 0.03 0.50 0.32 -0.55 8.24 8.54 2lkfA1 VAL 84 HA 0.07 0.43 1.14 -0.75 4.13 5.02 2lkfA1 VAL 84 HB -0.41 -0.07 0.10 -0.04 2.12 1.70 2lkfA1 VAL 84 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 2lkfA1 VAL 84 HG23 -0.26 -0.01 -0.18 -0.04 0.95 0.47 2lkfA1 SER 85 H 0.17 0.64 0.38 -0.55 8.46 9.11 2lkfA1 SER 85 HA 0.02 0.22 1.24 -0.75 4.49 5.22 2lkfA1 SER 85 HB2 0.05 -0.07 0.07 -0.04 3.95 3.96 2lkfA1 SER 85 HB3 -0.01 0.07 -0.03 -0.04 3.93 3.92 2lkfA1 ILE 86 H -0.02 0.79 0.44 -0.55 8.25 8.92 2lkfA1 ILE 86 HA 0.11 0.18 0.95 -0.75 4.18 4.67 2lkfA1 ILE 86 HB 0.07 -0.02 0.08 -0.04 1.89 1.98 2lkfA1 ILE 86 HG12 0.35 -0.09 -0.37 -0.04 1.49 1.34 2lkfA1 ILE 86 HG13 0.46 0.02 -0.15 -0.04 1.21 1.49 2lkfA1 ILE 86 HG23 0.10 -0.02 -0.15 -0.04 0.93 0.82 2lkfA1 ILE 86 HD13 0.19 0.00 -0.17 -0.04 0.88 0.86 2lkfA1 SER 87 H 0.06 0.30 0.22 -0.55 8.46 8.50 2lkfA1 SER 87 HA -0.01 0.20 1.01 -0.75 4.49 4.93 2lkfA1 SER 87 HB2 -0.01 -0.00 -0.26 -0.04 3.95 3.64 2lkfA1 SER 87 HB3 0.01 -0.08 0.09 -0.04 3.93 3.91 2lkfA1 SER 88 H -0.00 0.39 0.15 -0.55 8.46 8.44 2lkfA1 SER 88 HA 0.07 0.19 0.97 -0.75 4.49 4.97 2lkfA1 SER 88 HB2 0.09 0.06 0.14 -0.04 3.95 4.20 2lkfA1 SER 88 HB3 0.09 -0.08 0.04 -0.04 3.93 3.94 2lkfA1 GLN 89 H 0.04 0.35 0.05 -0.55 8.47 8.37 2lkfA1 GLN 89 HA -0.01 0.23 0.75 -0.75 4.36 4.57 2lkfA1 GLN 89 HB2 0.01 0.00 -0.11 -0.04 2.15 2.02 2lkfA1 GLN 89 HB3 0.02 -0.05 0.02 -0.04 2.02 1.96 2lkfA1 GLN 89 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.30 2lkfA1 GLN 89 HG3 0.00 -0.01 0.08 -0.04 2.39 2.42 2lkfA1 GLN 89 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 2lkfA1 GLN 89 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 2lkfA1 SER 90 H 0.03 0.36 -0.19 -0.55 8.46 8.12 2lkfA1 SER 90 HA 0.02 0.06 0.39 -0.75 4.49 4.20 2lkfA1 SER 90 HB2 0.02 0.25 0.14 -0.04 3.95 4.32 2lkfA1 SER 90 HB3 0.04 -0.19 -0.22 -0.04 3.93 3.53 2lkfA1 ASN 91 H 0.03 0.11 0.12 -0.55 8.53 8.24 2lkfA1 ASN 91 HA 0.03 -0.03 0.48 -0.75 4.76 4.48 2lkfA1 ASN 91 HB2 0.04 0.08 -0.02 -0.04 2.88 2.94 2lkfA1 ASN 91 HB3 0.03 0.18 0.26 -0.04 2.79 3.21 2lkfA1 ASN 91 HD21 0.10 0.12 0.07 -0.04 7.03 7.27 2lkfA1 ASN 91 HD22 0.03 0.56 0.08 -0.04 7.74 8.36 2lkfA1 ASP 92 H 0.03 0.12 0.13 -0.55 8.40 8.14 2lkfA1 ASP 92 HA 0.07 0.24 0.47 -0.75 4.63 4.66 2lkfA1 ASP 92 HB2 0.04 -0.05 0.12 -0.04 2.71 2.78 2lkfA1 ASP 92 HB3 0.06 0.06 0.19 -0.04 2.70 2.96 2lkfA1 SER 93 H 0.03 0.01 -0.64 -0.55 8.46 7.31 2lkfA1 SER 93 HA 0.00 0.19 0.80 -0.75 4.49 4.73 2lkfA1 SER 93 HB2 0.10 0.04 -0.00 -0.04 3.95 4.05 2lkfA1 SER 93 HB3 -0.05 0.05 0.16 -0.04 3.93 4.05 2lkfA1 VAL 94 H 0.02 0.37 0.03 -0.55 8.24 8.11 2lkfA1 VAL 94 HA -0.05 0.37 1.00 -0.75 4.13 4.70 2lkfA1 VAL 94 HB 0.06 0.18 0.23 -0.04 2.12 2.54 2lkfA1 VAL 94 HG13 0.27 -0.03 -0.13 -0.04 0.97 1.04 2lkfA1 VAL 94 HG23 -0.28 -0.07 -0.09 -0.04 0.95 0.47 2lkfA1 ASN 95 H 0.08 0.38 0.33 -0.55 8.53 8.77 2lkfA1 ASN 95 HA 0.06 0.24 0.80 -0.75 4.76 5.11 2lkfA1 ASN 95 HB2 0.11 -0.06 0.02 -0.04 2.88 2.90 2lkfA1 ASN 95 HB3 0.16 0.06 0.07 -0.04 2.79 3.04 2lkfA1 ASN 95 HD21 0.11 0.03 -0.16 -0.04 7.03 6.97 2lkfA1 ASN 95 HD22 0.08 -0.02 -0.16 -0.04 7.74 7.61 2lkfA1 VAL 96 H 0.06 0.65 0.21 -0.55 8.24 8.61 2lkfA1 VAL 96 HA 0.14 0.07 0.78 -0.75 4.13 4.36 2lkfA1 VAL 96 HB 0.08 0.13 0.09 -0.04 2.12 2.37 2lkfA1 VAL 96 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.97 2lkfA1 VAL 96 HG23 0.04 -0.03 -0.18 -0.04 0.95 0.74 2lkfA1 VAL 97 H 0.14 0.25 0.30 -0.55 8.24 8.39 2lkfA1 VAL 97 HA 0.11 0.20 0.86 -0.75 4.13 4.54 2lkfA1 VAL 97 HB 0.09 -0.02 0.09 -0.04 2.12 2.24 2lkfA1 VAL 97 HG13 0.11 0.02 -0.09 -0.04 0.97 0.97 2lkfA1 VAL 97 HG23 0.13 -0.01 -0.17 -0.04 0.95 0.85 2lkfA1 ASP 98 H 0.14 0.43 0.15 -0.55 8.40 8.57 2lkfA1 ASP 98 HA -0.32 0.14 0.43 -0.75 4.63 4.13 2lkfA1 ASP 98 HB2 0.01 0.03 -0.45 -0.04 2.71 2.26 2lkfA1 ASP 98 HB3 0.02 -0.08 -0.09 -0.04 2.70 2.51 2lkfA1 TYR 99 H -0.30 0.27 0.15 -0.55 8.29 7.86 2lkfA1 TYR 99 HA 0.24 0.09 0.37 -0.75 4.56 4.50 2lkfA1 TYR 99 HB2 0.57 0.06 0.02 -0.04 3.06 3.67 2lkfA1 TYR 99 HB3 0.21 0.08 0.29 -0.04 2.98 3.51 2lkfA1 TYR 99 HD2 0.15 0.15 -0.44 -0.04 7.15 6.96 2lkfA1 TYR 99 HE2 0.03 0.05 -0.05 -0.04 6.85 6.83 2lkfA1 ALA 100 H 0.55 0.52 0.22 -0.55 8.40 9.15 2lkfA1 ALA 100 HA 0.36 -0.03 0.50 -0.75 4.34 4.42 2lkfA1 ALA 100 HB3 0.13 -0.00 -0.14 -0.04 1.41 1.36 2lkfA1 PRO 101 HA 0.23 -0.00 0.34 -0.51 4.44 4.51 2lkfA1 PRO 101 HB2 0.26 0.11 -0.00 -0.04 2.28 2.61 2lkfA1 PRO 101 HB3 0.12 0.01 0.04 -0.04 2.02 2.16 2lkfA1 PRO 101 HG2 0.57 0.03 -0.02 -0.04 2.03 2.56 2lkfA1 PRO 101 HG3 0.32 0.04 0.02 -0.04 2.03 2.37 2lkfA1 PRO 101 HD2 0.05 0.12 0.48 -0.04 3.68 4.28 2lkfA1 PRO 101 HD3 0.01 0.14 0.09 -0.04 3.65 3.84 2lkfA1 LYS 102 H 0.23 0.05 0.16 -0.55 8.42 8.30 2lkfA1 LYS 102 HA 0.52 0.27 0.93 -0.75 4.32 5.28 2lkfA1 LYS 102 HB2 0.16 0.00 0.13 -0.04 1.87 2.12 2lkfA1 LYS 102 HB3 0.12 0.19 0.07 -0.04 1.79 2.13 2lkfA1 LYS 102 HG2 0.13 -0.16 0.12 -0.04 1.46 1.51 2lkfA1 LYS 102 HG3 0.08 -0.00 -0.00 -0.04 1.46 1.50 2lkfA1 LYS 102 HD2 -0.08 0.13 0.09 -0.04 1.69 1.79 2lkfA1 LYS 102 HD3 0.02 -0.07 0.04 -0.04 1.68 1.63 2lkfA1 LYS 102 HE2 -0.01 0.01 0.04 -0.04 2.99 2.98 2lkfA1 LYS 102 HE3 -0.05 -0.00 0.06 -0.04 2.99 2.96 2lkfA1 ASN 103 H 0.18 -0.00 0.08 -0.55 8.53 8.24 2lkfA1 ASN 103 HA 0.11 0.22 0.92 -0.75 4.76 5.26 2lkfA1 ASN 103 HB2 0.08 -0.03 0.01 -0.04 2.88 2.89 2lkfA1 ASN 103 HB3 0.07 0.05 0.12 -0.04 2.79 2.98 2lkfA1 ASN 103 HD21 0.04 0.03 -0.00 -0.04 7.03 7.06 2lkfA1 ASN 103 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 2lkfA1 GLN 104 H 0.07 0.11 0.17 -0.55 8.47 8.28 2lkfA1 GLN 104 HA 0.09 0.23 0.54 -0.75 4.36 4.47 2lkfA1 GLN 104 HB2 0.03 -0.04 0.15 -0.04 2.15 2.25 2lkfA1 GLN 104 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 2lkfA1 GLN 104 HG2 0.04 0.06 0.12 -0.04 2.40 2.57 2lkfA1 GLN 104 HG3 0.05 -0.07 0.13 -0.04 2.39 2.46 2lkfA1 GLN 104 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 2lkfA1 GLN 104 HE22 0.02 0.02 0.02 -0.04 7.69 7.70 2lkfA1 ASN 105 H 0.08 0.53 0.29 -0.55 8.53 8.88 2lkfA1 ASN 105 HA 0.03 0.07 0.88 -0.75 4.76 4.99 2lkfA1 ASN 105 HB2 0.08 0.12 -0.28 -0.04 2.88 2.75 2lkfA1 ASN 105 HB3 0.09 -0.02 0.15 -0.04 2.79 2.97 2lkfA1 ASN 105 HD21 -0.04 -0.01 0.04 -0.04 7.03 6.98 2lkfA1 ASN 105 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 2lkfA1 GLU 106 H 0.02 0.16 0.13 -0.55 8.60 8.36 2lkfA1 GLU 106 HA 0.08 0.31 1.09 -0.75 4.29 5.01 2lkfA1 GLU 106 HB2 0.14 0.05 0.16 -0.04 2.09 2.40 2lkfA1 GLU 106 HB3 -0.08 -0.02 -0.00 -0.04 1.99 1.85 2lkfA1 GLU 106 HG2 0.01 -0.04 0.02 -0.04 2.34 2.30 2lkfA1 GLU 106 HG3 0.02 0.00 -0.13 -0.04 2.34 2.20 2lkfA1 GLU 107 H 0.01 -0.01 -0.13 -0.55 8.60 7.93 2lkfA1 GLU 107 HA -0.12 0.08 0.47 -0.75 4.29 3.97 2lkfA1 GLU 107 HB2 -0.03 0.05 -0.11 -0.04 2.09 1.96 2lkfA1 GLU 107 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.92 2lkfA1 GLU 107 HG2 -0.07 0.03 0.05 -0.04 2.34 2.31 2lkfA1 GLU 107 HG3 -0.03 -0.10 0.08 -0.04 2.34 2.25 2lkfA1 PHE 108 H -0.17 0.14 0.18 -0.55 8.34 7.94 2lkfA1 PHE 108 HA 0.05 0.09 0.24 -0.75 4.62 4.25 2lkfA1 PHE 108 HB2 0.01 0.02 0.10 -0.04 3.15 3.24 2lkfA1 PHE 108 HB3 0.02 -0.03 0.11 -0.04 3.06 3.12 2lkfA1 PHE 108 HD2 0.04 0.04 0.05 -0.04 7.28 7.37 2lkfA1 PHE 108 HE2 0.03 0.03 0.08 -0.04 7.38 7.48 2lkfA1 PHE 108 HZ 0.02 0.05 0.06 -0.04 7.32 7.41 2lkfA1 GLN 109 H 0.06 0.02 -0.58 -0.55 8.47 7.43 2lkfA1 GLN 109 HA -0.01 0.26 0.86 -0.75 4.36 4.71 2lkfA1 GLN 109 HB2 0.05 -0.02 -0.24 -0.04 2.15 1.90 2lkfA1 GLN 109 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 2lkfA1 GLN 109 HG2 -0.04 -0.02 -0.17 -0.04 2.40 2.13 2lkfA1 GLN 109 HG3 -0.09 0.11 -0.37 -0.04 2.39 2.00 2lkfA1 GLN 109 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.85 2lkfA1 GLN 109 HE22 0.01 -0.03 -0.09 -0.04 7.69 7.53 2lkfA1 VAL 110 H -0.32 0.55 0.16 -0.55 8.24 8.08 2lkfA1 VAL 110 HA -0.19 0.00 0.62 -0.75 4.13 3.81 2lkfA1 VAL 110 HB -1.46 0.07 0.16 -0.04 2.12 0.84 2lkfA1 VAL 110 HG13 -0.36 -0.01 -0.16 -0.04 0.97 0.40 2lkfA1 VAL 110 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.80 2lkfA1 GLN 111 H -0.13 0.17 0.19 -0.55 8.47 8.15 2lkfA1 GLN 111 HA -0.16 0.43 1.07 -0.75 4.36 4.94 2lkfA1 GLN 111 HB2 -0.07 -0.10 0.13 -0.04 2.15 2.07 2lkfA1 GLN 111 HB3 -0.08 0.15 -0.01 -0.04 2.02 2.04 2lkfA1 GLN 111 HG2 -0.11 0.05 -0.22 -0.04 2.40 2.08 2lkfA1 GLN 111 HG3 -0.10 0.03 -0.44 -0.04 2.39 1.84 2lkfA1 GLN 111 HE21 -0.04 -0.02 -0.09 -0.04 6.97 6.78 2lkfA1 GLN 111 HE22 -0.06 -0.01 -0.14 -0.04 7.69 7.45 2lkfA1 ASN 112 H -0.09 0.39 0.34 -0.55 8.53 8.62 2lkfA1 ASN 112 HA -0.03 0.16 1.10 -0.75 4.76 5.23 2lkfA1 ASN 112 HB2 -0.02 -0.02 -0.02 -0.04 2.88 2.77 2lkfA1 ASN 112 HB3 0.01 -0.00 -0.00 -0.04 2.79 2.75 2lkfA1 ASN 112 HD21 0.07 -0.07 -0.02 -0.04 7.03 6.97 2lkfA1 ASN 112 HD22 0.09 -0.05 -0.01 -0.04 7.74 7.73 2lkfA1 THR 113 H -0.01 0.27 0.35 -0.55 8.28 8.33 2lkfA1 THR 113 HA -0.04 0.25 1.01 -0.75 4.39 4.85 2lkfA1 THR 113 HB -0.03 -0.10 -0.05 -0.04 4.32 4.10 2lkfA1 THR 113 HG23 -0.05 0.02 -0.25 -0.04 1.22 0.89 2lkfA1 LEU 114 H -0.04 0.85 0.33 -0.55 8.37 8.96 2lkfA1 LEU 114 HA 0.03 0.19 0.95 -0.75 4.35 4.76 2lkfA1 LEU 114 HB2 0.05 -0.04 -0.15 -0.04 1.64 1.47 2lkfA1 LEU 114 HB3 0.03 -0.09 0.07 -0.04 1.64 1.60 2lkfA1 LEU 114 HG 0.11 0.03 -0.17 -0.04 1.64 1.56 2lkfA1 LEU 114 HD13 0.14 -0.01 -0.26 -0.04 0.93 0.76 2lkfA1 LEU 114 HD23 0.28 0.01 -0.47 -0.04 0.89 0.67 2lkfA1 GLY 115 H 0.02 0.53 0.24 -0.55 8.43 8.68 2lkfA1 GLY 115 HA2 0.00 0.25 1.07 -0.51 4.01 4.82 2lkfA1 GLY 115 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 2lkfA1 TYR 116 H 0.15 0.80 0.29 -0.55 8.29 8.98 2lkfA1 TYR 116 HA -0.01 0.27 0.97 -0.75 4.56 5.04 2lkfA1 TYR 116 HB2 0.16 0.00 -0.13 -0.04 3.06 3.05 2lkfA1 TYR 116 HB3 0.11 -0.12 0.10 -0.04 2.98 3.04 2lkfA1 TYR 116 HD2 -0.08 -0.07 -0.28 -0.04 7.15 6.68 2lkfA1 TYR 116 HE2 -0.08 -0.03 -0.16 -0.04 6.85 6.53 2lkfA1 THR 117 H -0.46 0.85 0.21 -0.55 8.28 8.33 2lkfA1 THR 117 HA -0.23 0.13 0.81 -0.75 4.39 4.35 2lkfA1 THR 117 HB -0.23 -0.07 0.05 -0.04 4.32 4.03 2lkfA1 THR 117 HG23 -0.01 0.13 -0.02 -0.04 1.22 1.28 2lkfA1 PHE 118 H -0.10 0.31 0.21 -0.55 8.34 8.21 2lkfA1 PHE 118 HA 0.05 -0.06 0.38 -0.75 4.62 4.24 2lkfA1 PHE 118 HB2 -0.01 0.07 0.16 -0.04 3.15 3.33 2lkfA1 PHE 118 HB3 0.03 -0.05 0.05 -0.04 3.06 3.06 2lkfA1 PHE 118 HD2 0.05 -0.01 0.07 -0.04 7.28 7.35 2lkfA1 PHE 118 HE2 0.04 0.07 -0.11 -0.04 7.38 7.35 2lkfA1 PHE 118 HZ 0.04 0.09 -0.07 -0.04 7.32 7.35 2lkfA1 GLY 119 H 0.11 0.02 0.16 -0.55 8.43 8.18 2lkfA1 GLY 119 HA2 0.11 0.12 0.21 -0.51 4.01 3.93 2lkfA1 GLY 119 HA3 0.00 0.22 0.83 -0.51 4.01 4.55 2lkfA1 GLY 120 H -0.49 0.26 0.08 -0.55 8.43 7.73 2lkfA1 GLY 120 HA2 -0.44 -0.00 0.24 -0.51 4.01 3.29 2lkfA1 GLY 120 HA3 -1.79 0.14 0.61 -0.51 4.01 2.45 2lkfA1 ASP 121 H -0.46 0.18 -0.25 -0.55 8.40 7.33 2lkfA1 ASP 121 HA -0.19 0.12 0.60 -0.75 4.63 4.41 2lkfA1 ASP 121 HB2 -0.15 0.03 -0.05 -0.04 2.71 2.50 2lkfA1 ASP 121 HB3 -0.18 -0.07 0.04 -0.04 2.70 2.44 2lkfA1 ILE 122 H -0.08 0.21 0.22 -0.55 8.25 8.05 2lkfA1 ILE 122 HA -0.03 0.39 1.06 -0.75 4.18 4.84 2lkfA1 ILE 122 HB 0.03 0.00 0.02 -0.04 1.89 1.90 2lkfA1 ILE 122 HG12 0.27 0.02 -0.16 -0.04 1.49 1.58 2lkfA1 ILE 122 HG13 0.09 0.07 -0.30 -0.04 1.21 1.03 2lkfA1 ILE 122 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 2lkfA1 ILE 122 HD13 0.17 -0.02 -0.17 -0.04 0.88 0.83 2lkfA1 SER 123 H 0.01 0.41 0.23 -0.55 8.46 8.56 2lkfA1 SER 123 HA -0.01 0.08 0.65 -0.75 4.49 4.46 2lkfA1 SER 123 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 2lkfA1 SER 123 HB3 -0.03 0.06 -0.27 -0.04 3.93 3.65 2lkfA1 ILE 124 H -0.00 0.17 0.17 -0.55 8.25 8.04 2lkfA1 ILE 124 HA 0.01 0.45 1.05 -0.75 4.18 4.94 2lkfA1 ILE 124 HB 0.01 -0.01 0.12 -0.04 1.89 1.98 2lkfA1 ILE 124 HG12 0.06 0.03 -0.25 -0.04 1.49 1.29 2lkfA1 ILE 124 HG13 0.04 0.06 -0.11 -0.04 1.21 1.17 2lkfA1 ILE 124 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.76 2lkfA1 ILE 124 HD13 0.02 -0.04 -0.23 -0.04 0.88 0.59 2lkfA1 SER 125 H 0.00 0.39 0.34 -0.55 8.46 8.64 2lkfA1 SER 125 HA 0.00 0.17 0.95 -0.75 4.49 4.85 2lkfA1 SER 125 HB2 -0.01 -0.01 -0.06 -0.04 3.95 3.82 2lkfA1 SER 125 HB3 -0.01 0.02 -0.12 -0.04 3.93 3.78 2lkfA1 ASN 126 H -0.00 0.16 0.14 -0.55 8.53 8.29 2lkfA1 ASN 126 HA -0.02 0.15 0.65 -0.75 4.76 4.78 2lkfA1 ASN 126 HB2 0.00 -0.04 0.17 -0.04 2.88 2.97 2lkfA1 ASN 126 HB3 -0.01 -0.01 0.27 -0.04 2.79 3.00 2lkfA1 ASN 126 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.00 2lkfA1 ASN 126 HD22 -0.01 -0.01 0.08 -0.04 7.74 7.75 2lkfA1 GLY 127 H -0.03 0.42 0.38 -0.55 8.43 8.65 2lkfA1 GLY 127 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 2lkfA1 GLY 127 HA3 -0.03 0.02 0.56 -0.51 4.01 4.05 2lkfA1 LEU 128 H -0.03 0.11 -0.02 -0.55 8.37 7.88 2lkfA1 LEU 128 HA -0.04 0.28 0.65 -0.75 4.35 4.48 2lkfA1 LEU 128 HB2 -0.03 0.00 0.02 -0.04 1.64 1.59 2lkfA1 LEU 128 HB3 -0.04 0.03 0.01 -0.04 1.64 1.60 2lkfA1 LEU 128 HG -0.04 -0.07 -0.37 -0.04 1.64 1.12 2lkfA1 LEU 128 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 2lkfA1 LEU 128 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.75 2lkfA1 LEU 132 HA -0.01 -0.03 0.15 -0.75 4.35 3.71 2lkfA1 LEU 132 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2lkfA1 LEU 132 HB3 -0.01 -0.06 -0.10 -0.04 1.64 1.42 2lkfA1 LEU 132 HG -0.00 0.04 0.04 -0.04 1.64 1.68 2lkfA1 LEU 132 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 2lkfA1 LEU 132 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 2lkfA1 ASN 133 H -0.02 0.19 0.04 -0.55 8.53 8.19 2lkfA1 ASN 133 HA -0.00 0.03 0.35 -0.75 4.76 4.38 2lkfA1 GLY 134 H 0.03 0.19 0.07 -0.55 8.43 8.17 2lkfA1 GLY 134 HA2 0.06 0.03 0.39 -0.51 4.01 3.98 2lkfA1 GLY 134 HA3 0.04 0.13 0.51 -0.51 4.01 4.18 2lkfA1 ASN 135 H 0.04 0.74 -0.08 -0.55 8.53 8.68 2lkfA1 ASN 135 HA 0.15 0.07 0.46 -0.75 4.76 4.69 2lkfA1 ASN 135 HB2 0.04 0.03 0.07 -0.04 2.88 2.97 2lkfA1 ASN 135 HB3 0.02 0.05 -0.08 -0.04 2.79 2.73 2lkfA1 ASN 135 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.96 2lkfA1 ASN 135 HD22 0.01 0.04 -0.04 -0.04 7.74 7.70 2lkfA1 THR 136 H 0.02 0.02 -0.64 -0.55 8.28 7.13 2lkfA1 THR 136 HA -0.13 0.15 0.92 -0.75 4.39 4.57 2lkfA1 THR 136 HB -0.04 0.02 -0.15 -0.04 4.32 4.12 2lkfA1 THR 136 HG23 -0.03 0.04 -0.28 -0.04 1.22 0.91 2lkfA1 ALA 137 H -0.33 0.57 0.40 -0.55 8.40 8.49 2lkfA1 ALA 137 HA -0.32 0.10 0.47 -0.75 4.34 3.85 2lkfA1 ALA 137 HB3 -0.62 -0.02 -0.03 -0.04 1.41 0.69 2lkfA1 PHE 138 H 0.11 0.30 0.05 -0.55 8.34 8.25 2lkfA1 PHE 138 HA -0.04 0.14 0.59 -0.75 4.62 4.56 2lkfA1 PHE 138 HB2 -0.07 0.12 -0.21 -0.04 3.15 2.95 2lkfA1 PHE 138 HB3 -0.03 -0.10 -0.13 -0.04 3.06 2.77 2lkfA1 PHE 138 HD2 -0.02 -0.03 -0.24 -0.04 7.28 6.96 2lkfA1 PHE 138 HE2 -0.03 -0.03 -0.19 -0.04 7.38 7.10 2lkfA1 PHE 138 HZ -0.04 0.02 -0.14 -0.04 7.32 7.11 2lkfA1 SER 139 H -0.67 0.30 0.14 -0.55 8.46 7.69 2lkfA1 SER 139 HA -0.31 0.33 0.72 -0.75 4.49 4.47 2lkfA1 SER 139 HB2 -0.15 0.08 0.13 -0.04 3.95 3.97 2lkfA1 SER 139 HB3 -0.11 -0.06 0.03 -0.04 3.93 3.74 2lkfA1 GLU 140 H -0.21 0.40 0.32 -0.55 8.60 8.57 2lkfA1 GLU 140 HA -0.23 0.17 0.57 -0.75 4.29 4.05 2lkfA1 GLU 140 HB2 -0.07 -0.06 -0.10 -0.04 2.09 1.83 2lkfA1 GLU 140 HB3 -0.04 0.03 -0.15 -0.04 1.99 1.78 2lkfA1 GLU 140 HG2 -0.14 0.05 -0.03 -0.04 2.34 2.17 2lkfA1 GLU 140 HG3 0.05 0.00 -0.08 -0.04 2.34 2.28 2lkfA1 THR 141 H -0.08 0.26 0.15 -0.55 8.28 8.05 2lkfA1 THR 141 HA -0.06 0.18 1.02 -0.75 4.39 4.78 2lkfA1 THR 141 HB -0.07 0.14 0.04 -0.04 4.32 4.39 2lkfA1 THR 141 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.96 2lkfA1 ILE 142 H -0.07 0.43 0.25 -0.55 8.25 8.31 2lkfA1 ILE 142 HA -0.09 0.17 0.84 -0.75 4.18 4.34 2lkfA1 ILE 142 HB -0.14 0.26 -0.04 -0.04 1.89 1.93 2lkfA1 ILE 142 HG12 -0.06 -0.07 -0.04 -0.04 1.49 1.28 2lkfA1 ILE 142 HG13 -0.14 -0.11 0.04 -0.04 1.21 0.96 2lkfA1 ILE 142 HG23 -0.07 -0.02 -0.41 -0.04 0.93 0.38 2lkfA1 ILE 142 HD13 -0.08 0.01 -0.26 -0.04 0.88 0.51 2lkfA1 ASN 143 H -0.09 0.22 0.06 -0.55 8.53 8.17 2lkfA1 ASN 143 HA -0.18 0.30 0.78 -0.75 4.76 4.90 2lkfA1 ASN 143 HB2 -0.09 0.07 -0.21 -0.04 2.88 2.61 2lkfA1 ASN 143 HB3 -0.07 -0.02 0.04 -0.04 2.79 2.69 2lkfA1 ASN 143 HD21 -0.05 -0.04 -0.12 -0.04 7.03 6.78 2lkfA1 ASN 143 HD22 -0.05 -0.00 -0.05 -0.04 7.74 7.59 2lkfA1 TYR 144 H -0.38 0.49 0.20 -0.55 8.29 8.05 2lkfA1 TYR 144 HA -0.12 0.12 0.79 -0.75 4.56 4.60 2lkfA1 TYR 144 HB2 -0.23 0.12 0.08 -0.04 3.06 2.99 2lkfA1 TYR 144 HB3 -0.30 0.10 -0.17 -0.04 2.98 2.56 2lkfA1 TYR 144 HD2 -0.16 0.06 -0.28 -0.04 7.15 6.73 2lkfA1 TYR 144 HE2 -0.39 0.07 -0.05 -0.04 6.85 6.44 2lkfA1 LYS 145 H 0.08 0.17 0.20 -0.55 8.42 8.32 2lkfA1 LYS 145 HA 0.08 0.23 0.86 -0.75 4.32 4.73 2lkfA1 LYS 145 HB2 0.04 -0.00 0.20 -0.04 1.87 2.07 2lkfA1 LYS 145 HB3 0.03 -0.08 0.08 -0.04 1.79 1.79 2lkfA1 LYS 145 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 2lkfA1 LYS 145 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2lkfA1 LYS 145 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 2lkfA1 LYS 145 HD3 -0.02 -0.03 0.06 -0.04 1.68 1.65 2lkfA1 LYS 145 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 2lkfA1 LYS 145 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2lkfA1 GLN 146 H 0.14 0.59 0.19 -0.55 8.47 8.85 2lkfA1 GLN 146 HA 0.05 0.10 0.61 -0.75 4.36 4.36 2lkfA1 GLN 146 HB2 0.18 -0.05 -0.04 -0.04 2.15 2.20 2lkfA1 GLN 146 HB3 0.34 0.03 -0.25 -0.04 2.02 2.11 2lkfA1 GLN 146 HG2 0.18 -0.06 -0.19 -0.04 2.40 2.29 2lkfA1 GLN 146 HG3 0.21 0.11 -0.13 -0.04 2.39 2.53 2lkfA1 GLN 146 HE21 0.14 0.32 0.14 -0.04 6.97 7.52 2lkfA1 GLN 146 HE22 0.12 0.27 -0.21 -0.04 7.69 7.84 2lkfA1 GLU 147 H 0.01 0.09 0.10 -0.55 8.60 8.26 2lkfA1 GLU 147 HA 0.10 0.05 0.51 -0.75 4.29 4.19 2lkfA1 GLU 147 HB2 -0.23 0.02 0.22 -0.04 2.09 2.07 2lkfA1 GLU 147 HB3 -0.14 -0.06 0.20 -0.04 1.99 1.94 2lkfA1 GLU 147 HG2 -0.31 0.05 -0.07 -0.04 2.34 1.97 2lkfA1 GLU 147 HG3 -1.27 -0.03 0.15 -0.04 2.34 1.15 2lkfA1 SER 148 H 0.25 0.17 0.27 -0.55 8.46 8.60 2lkfA1 SER 148 HA 0.23 0.10 0.41 -0.75 4.49 4.48 2lkfA1 SER 148 HB2 0.32 0.17 0.23 -0.04 3.95 4.63 2lkfA1 SER 148 HB3 0.20 -0.07 0.08 -0.04 3.93 4.10 2lkfA1 TYR 149 H 0.40 0.50 -0.37 -0.55 8.29 8.27 2lkfA1 TYR 149 HA 0.19 0.01 1.04 -0.75 4.56 5.04 2lkfA1 TYR 149 HB2 0.09 0.02 -0.17 -0.04 3.06 2.96 2lkfA1 TYR 149 HB3 0.08 -0.01 -0.17 -0.04 2.98 2.84 2lkfA1 TYR 149 HD2 0.11 -0.04 -0.64 -0.04 7.15 6.54 2lkfA1 TYR 149 HE2 0.21 -0.01 -0.24 -0.04 6.85 6.78 2lkfA1 ARG 150 H 0.15 0.59 0.29 -0.55 8.46 8.94 2lkfA1 ARG 150 HA 0.12 0.27 0.95 -0.75 4.34 4.92 2lkfA1 ARG 150 HB2 -0.12 -0.03 -0.03 -0.04 1.90 1.68 2lkfA1 ARG 150 HB3 -0.24 -0.03 -0.15 -0.04 1.80 1.34 2lkfA1 ARG 150 HG2 -0.06 0.01 -0.06 -0.04 1.67 1.52 2lkfA1 ARG 150 HG3 -0.04 0.01 -0.32 -0.04 1.67 1.28 2lkfA1 ARG 150 HD2 -0.18 -0.01 -0.12 -0.04 3.22 2.87 2lkfA1 ARG 150 HD3 -0.83 -0.02 -0.10 -0.04 3.22 2.23 2lkfA1 THR 151 H 0.12 0.63 0.36 -0.55 8.28 8.84 2lkfA1 THR 151 HA 0.19 0.35 1.06 -0.75 4.39 5.25 2lkfA1 THR 151 HB 0.22 -0.05 0.20 -0.04 4.32 4.66 2lkfA1 THR 151 HG23 0.43 -0.01 -0.13 -0.04 1.22 1.47 2lkfA1 THR 152 H 0.19 0.46 0.36 -0.55 8.28 8.74 2lkfA1 THR 152 HA 0.12 0.04 0.58 -0.75 4.39 4.38 2lkfA1 THR 152 HB 0.04 0.06 0.02 -0.04 4.32 4.41 2lkfA1 THR 152 HG23 0.03 -0.02 -0.29 -0.04 1.22 0.89 2lkfA1 LEU 153 H 0.07 0.11 0.03 -0.55 8.37 8.03 2lkfA1 LEU 153 HA -0.13 0.13 0.74 -0.75 4.35 4.33 2lkfA1 LEU 153 HB2 -0.03 -0.06 0.10 -0.04 1.64 1.61 2lkfA1 LEU 153 HB3 -0.20 0.15 0.04 -0.04 1.64 1.59 2lkfA1 LEU 153 HG -0.04 0.07 0.01 -0.04 1.64 1.64 2lkfA1 LEU 153 HD13 -0.84 0.06 0.09 -0.04 0.93 0.20 2lkfA1 LEU 153 HD23 0.25 0.01 -0.31 -0.04 0.89 0.80 2lkfA1 SER 154 H -0.26 0.55 0.14 -0.55 8.46 8.33 2lkfA1 SER 154 HA -0.06 0.07 0.35 -0.75 4.49 4.09 2lkfA1 SER 154 HB2 -0.11 0.04 -0.16 -0.04 3.95 3.68 2lkfA1 SER 154 HB3 -0.22 -0.03 -0.00 -0.04 3.93 3.64 2lkfA1 ARG 155 H -0.05 0.12 0.09 -0.55 8.46 8.06 2lkfA1 ARG 155 HA -0.05 0.22 0.53 -0.75 4.34 4.28 2lkfA1 ARG 155 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.87 2lkfA1 ARG 155 HB3 -0.02 0.03 0.09 -0.04 1.80 1.87 2lkfA1 ARG 155 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.66 2lkfA1 ARG 155 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 2lkfA1 ARG 155 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2lkfA1 ARG 155 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 2lkfA1 ASN 156 H -0.08 0.01 -0.34 -0.55 8.53 7.58 2lkfA1 ASN 156 HA -0.04 0.22 0.61 -0.75 4.76 4.81 2lkfA1 ASN 156 HB2 -0.04 0.02 0.09 -0.04 2.88 2.91 2lkfA1 ASN 156 HB3 -0.03 0.01 -0.04 -0.04 2.79 2.69 2lkfA1 ASN 156 HD21 -0.05 -0.00 -0.10 -0.04 7.03 6.84 2lkfA1 ASN 156 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.62 2lkfA1 THR 157 H -0.11 0.25 -0.53 -0.55 8.28 7.34 2lkfA1 THR 157 HA -0.18 0.10 0.51 -0.75 4.39 4.06 2lkfA1 THR 157 HB -0.18 0.08 0.12 -0.04 4.32 4.30 2lkfA1 THR 157 HG23 -0.35 0.03 -0.03 -0.04 1.22 0.83 2lkfA1 ASN 158 H -0.07 0.36 0.34 -0.55 8.53 8.61 2lkfA1 ASN 158 HA 0.07 0.22 0.76 -0.75 4.76 5.04 2lkfA1 ASN 158 HB2 0.25 -0.27 0.24 -0.04 2.88 3.06 2lkfA1 ASN 158 HB3 0.08 0.13 -0.15 -0.04 2.79 2.81 2lkfA1 ASN 158 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 2lkfA1 ASN 158 HD22 0.05 0.02 -0.16 -0.04 7.74 7.60 2lkfA1 TYR 159 H 0.40 0.15 0.18 -0.55 8.29 8.47 2lkfA1 TYR 159 HA 0.05 0.24 0.51 -0.75 4.56 4.61 2lkfA1 TYR 159 HB2 0.03 0.04 0.15 -0.04 3.06 3.24 2lkfA1 TYR 159 HB3 0.03 0.01 0.17 -0.04 2.98 3.14 2lkfA1 TYR 159 HD2 0.02 -0.01 0.04 -0.04 7.15 7.16 2lkfA1 TYR 159 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2lkfA1 LYS 160 H -0.29 0.01 -0.26 -0.55 8.42 7.32 2lkfA1 LYS 160 HA -0.16 0.14 0.97 -0.75 4.32 4.51 2lkfA1 LYS 160 HB2 -0.25 0.15 0.27 -0.04 1.87 2.00 2lkfA1 LYS 160 HB3 -0.68 0.07 -0.06 -0.04 1.79 1.08 2lkfA1 LYS 160 HG2 -0.81 -0.10 -0.00 -0.04 1.46 0.51 2lkfA1 LYS 160 HG3 -0.27 0.01 -0.05 -0.04 1.46 1.11 2lkfA1 LYS 160 HD2 -0.20 0.06 0.00 -0.04 1.69 1.51 2lkfA1 LYS 160 HD3 -0.57 0.00 -0.03 -0.04 1.68 1.04 2lkfA1 LYS 160 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.83 2lkfA1 LYS 160 HE3 -0.08 0.00 -0.04 -0.04 2.99 2.84 2lkfA1 ASN 161 H -0.09 0.41 -0.03 -0.55 8.53 8.27 2lkfA1 ASN 161 HA -0.09 0.15 0.73 -0.75 4.76 4.80 2lkfA1 ASN 161 HB2 -0.09 0.11 -0.05 -0.04 2.88 2.80 2lkfA1 ASN 161 HB3 -0.10 -0.02 0.01 -0.04 2.79 2.64 2lkfA1 ASN 161 HD21 -0.12 -0.14 -0.31 -0.04 7.03 6.42 2lkfA1 ASN 161 HD22 -0.11 0.46 -0.21 -0.04 7.74 7.84 2lkfA1 VAL 162 H -0.18 0.62 0.34 -0.55 8.24 8.47 2lkfA1 VAL 162 HA -0.49 0.06 0.58 -0.75 4.13 3.52 2lkfA1 VAL 162 HB -0.40 0.12 0.01 -0.04 2.12 1.81 2lkfA1 VAL 162 HG13 -0.20 -0.01 -0.02 -0.04 0.97 0.70 2lkfA1 VAL 162 HG23 -1.48 0.01 -0.03 -0.04 0.95 -0.59 2lkfA1 GLY 163 H -0.73 0.24 0.21 -0.55 8.43 7.61 2lkfA1 GLY 163 HA2 -0.39 0.31 0.93 -0.51 4.01 4.35 2lkfA1 GLY 163 HA3 -0.27 -0.04 0.39 -0.51 4.01 3.57 2lkfA1 TRP 164 H 0.13 0.61 0.41 -0.55 7.97 8.57 2lkfA1 TRP 164 HA -0.10 0.17 0.99 -0.75 4.62 4.92 2lkfA1 TRP 164 HB2 -0.72 -0.04 0.01 -0.04 3.23 2.43 2lkfA1 TRP 164 HB3 -0.03 0.00 0.02 -0.04 3.23 3.18 2lkfA1 TRP 164 HD1 0.17 -0.05 -0.16 -0.04 7.22 7.13 2lkfA1 TRP 164 HE1 0.25 0.41 -0.23 -0.04 10.20 10.59 2lkfA1 TRP 164 HE3 -0.60 0.19 -0.03 -0.04 7.59 7.11 2lkfA1 TRP 164 HZ2 0.21 0.01 -0.12 -0.04 7.44 7.50 2lkfA1 TRP 164 HZ3 -0.15 -0.03 -0.26 -0.04 7.13 6.65 2lkfA1 TRP 164 HH2 0.05 -0.02 -0.28 -0.04 7.19 6.90 2lkfA1 GLY 165 H 0.20 0.60 0.32 -0.55 8.43 9.00 2lkfA1 GLY 165 HA2 0.09 0.27 1.08 -0.51 4.01 4.94 2lkfA1 GLY 165 HA3 0.07 -0.03 0.29 -0.51 4.01 3.84 2lkfA1 VAL 166 H 0.10 0.73 0.29 -0.55 8.24 8.80 2lkfA1 VAL 166 HA 0.14 0.28 0.91 -0.75 4.13 4.71 2lkfA1 VAL 166 HB -0.26 -0.05 0.22 -0.04 2.12 1.99 2lkfA1 VAL 166 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.67 2lkfA1 VAL 166 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.83 2lkfA1 GLU 167 H 0.10 0.63 0.22 -0.55 8.60 9.00 2lkfA1 GLU 167 HA 0.03 0.26 1.10 -0.75 4.29 4.93 2lkfA1 GLU 167 HB2 0.02 -0.08 -0.06 -0.04 2.09 1.93 2lkfA1 GLU 167 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 2lkfA1 GLU 167 HG2 -0.06 0.19 0.08 -0.04 2.34 2.51 2lkfA1 GLU 167 HG3 -0.07 0.02 0.12 -0.04 2.34 2.37 2lkfA1 ALA 168 H -0.33 0.45 0.33 -0.55 8.40 8.30 2lkfA1 ALA 168 HA -1.31 0.07 0.50 -0.75 4.34 2.85 2lkfA1 ALA 168 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.42 2lkfA1 HIS 169 H 0.01 0.62 0.47 -0.55 8.41 8.96 2lkfA1 HIS 169 HA 0.00 0.09 0.91 -0.75 4.63 4.87 2lkfA1 HIS 169 HB2 0.04 -0.01 -0.17 -0.04 3.26 3.08 2lkfA1 HIS 169 HB3 0.08 0.04 -0.12 -0.04 3.20 3.15 2lkfA1 HIS 169 HD2 0.08 0.06 -0.10 -0.04 6.97 6.96 2lkfA1 HIS 169 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.64 2lkfA1 LYS 170 H 0.07 0.31 0.08 -0.55 8.42 8.33 2lkfA1 LYS 170 HA -0.14 0.20 0.86 -0.75 4.32 4.48 2lkfA1 LYS 170 HB2 -0.04 -0.02 0.16 -0.04 1.87 1.92 2lkfA1 LYS 170 HB3 -0.08 -0.01 0.08 -0.04 1.79 1.74 2lkfA1 LYS 170 HG2 -0.34 0.07 -0.06 -0.04 1.46 1.09 2lkfA1 LYS 170 HG3 -1.15 -0.05 -0.29 -0.04 1.46 -0.08 2lkfA1 LYS 170 HD2 -0.09 0.01 -0.01 -0.04 1.69 1.55 2lkfA1 LYS 170 HD3 -0.16 -0.00 -0.04 -0.04 1.68 1.44 2lkfA1 LYS 170 HE2 0.08 -0.00 -0.04 -0.04 2.99 2.98 2lkfA1 LYS 170 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2lkfA1 ILE 171 H -0.02 0.65 0.15 -0.55 8.25 8.48 2lkfA1 ILE 171 HA 0.05 0.12 0.83 -0.75 4.18 4.42 2lkfA1 ILE 171 HB -0.06 -0.01 0.06 -0.04 1.89 1.83 2lkfA1 ILE 171 HG12 0.15 0.03 -0.01 -0.04 1.49 1.62 2lkfA1 ILE 171 HG13 0.04 -0.03 -0.05 -0.04 1.21 1.12 2lkfA1 ILE 171 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.74 2lkfA1 ILE 171 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.83 2lkfA1 MET 172 H 0.01 0.22 0.17 -0.55 8.47 8.31 2lkfA1 MET 172 HA -0.08 0.07 0.87 -0.75 4.52 4.62 2lkfA1 MET 172 HB2 -0.04 0.02 0.10 -0.04 2.15 2.19 2lkfA1 MET 172 HB3 -0.08 0.13 -0.10 -0.04 2.03 1.94 2lkfA1 MET 172 HG2 -0.02 -0.01 -0.07 -0.04 2.63 2.49 2lkfA1 MET 172 HG3 -0.03 0.00 -0.03 -0.04 2.56 2.46 2lkfA1 MET 172 HE3 -0.07 0.02 -0.19 -0.04 2.10 1.81 2lkfA1 ASN 173 H 0.11 0.38 0.20 -0.55 8.53 8.67 2lkfA1 ASN 173 HA 0.11 0.11 0.40 -0.75 4.76 4.63 2lkfA1 ASN 173 HB2 0.41 0.05 0.04 -0.04 2.88 3.34 2lkfA1 ASN 173 HB3 0.31 -0.26 0.13 -0.04 2.79 2.93 2lkfA1 ASN 173 HD21 0.09 0.34 -0.25 -0.04 7.03 7.16 2lkfA1 ASN 173 HD22 0.08 0.11 -0.10 -0.04 7.74 7.79 2lkfA1 ASN 174 H -0.10 -0.06 -0.10 -0.55 8.53 7.72 2lkfA1 ASN 174 HA -0.13 0.22 0.54 -0.75 4.76 4.64 2lkfA1 ASN 174 HB2 -0.09 0.14 -0.11 -0.04 2.88 2.78 2lkfA1 ASN 174 HB3 -0.43 -0.20 0.16 -0.04 2.79 2.27 2lkfA1 ASN 174 HD21 -0.09 -0.02 0.00 -0.04 7.03 6.89 2lkfA1 ASN 174 HD22 -0.06 0.04 0.02 -0.04 7.74 7.69 2lkfA1 GLY 175 H -1.09 0.17 0.14 -0.55 8.43 7.10 2lkfA1 GLY 175 HA2 -0.45 0.21 0.71 -0.51 4.01 3.97 2lkfA1 GLY 175 HA3 -1.04 0.02 0.35 -0.51 4.01 2.82 2lkfA1 TRP 176 H -0.55 -0.19 -0.19 -0.55 7.97 6.50 2lkfA1 TRP 176 HA -0.05 0.26 0.87 -0.75 4.62 4.95 2lkfA1 TRP 176 HB2 0.15 -0.00 -0.03 -0.04 3.23 3.31 2lkfA1 TRP 176 HB3 0.11 0.04 0.01 -0.04 3.23 3.35 2lkfA1 TRP 176 HD1 0.02 0.13 0.01 -0.04 7.22 7.34 2lkfA1 TRP 176 HE1 -0.01 0.06 0.01 -0.04 10.20 10.22 2lkfA1 TRP 176 HE3 -0.01 0.13 -0.11 -0.04 7.59 7.55 2lkfA1 TRP 176 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.40 2lkfA1 TRP 176 HZ3 -0.00 0.04 -0.02 -0.04 7.13 7.10 2lkfA1 TRP 176 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2lkfA1 GLY 177 H -0.05 0.27 0.19 -0.55 8.43 8.30 2lkfA1 GLY 177 HA2 -1.72 0.05 0.13 -0.51 4.01 1.95 2lkfA1 GLY 177 HA3 -0.54 0.17 0.87 -0.51 4.01 4.00 2lkfA1 PRO 178 HA -0.26 0.22 0.27 -0.51 4.44 4.16 2lkfA1 PRO 178 HB2 -0.14 0.03 -0.02 -0.04 2.28 2.11 2lkfA1 PRO 178 HB3 -0.11 0.04 -0.06 -0.04 2.02 1.85 2lkfA1 PRO 178 HG2 -0.12 0.01 0.05 -0.04 2.03 1.94 2lkfA1 PRO 178 HG3 -0.11 0.02 0.05 -0.04 2.03 1.95 2lkfA1 PRO 178 HD2 -0.10 0.11 0.40 -0.04 3.68 4.04 2lkfA1 PRO 178 HD3 -0.09 0.08 0.12 -0.04 3.65 3.71 2lkfA1 TYR 179 H -0.08 0.73 0.35 -0.55 8.29 8.74 2lkfA1 TYR 179 HA -0.02 0.14 0.93 -0.75 4.56 4.85 2lkfA1 TYR 179 HB2 -0.16 0.13 0.04 -0.04 3.06 3.03 2lkfA1 TYR 179 HB3 -0.11 -0.11 0.09 -0.04 2.98 2.81 2lkfA1 TYR 179 HD2 -0.03 0.08 -0.05 -0.04 7.15 7.11 2lkfA1 TYR 179 HE2 0.09 0.02 -0.18 -0.04 6.85 6.73 2lkfA1 GLY 180 H 0.12 0.04 0.14 -0.55 8.43 8.19 2lkfA1 GLY 180 HA2 0.06 0.21 0.64 -0.51 4.01 4.41 2lkfA1 GLY 180 HA3 0.07 0.10 0.29 -0.51 4.01 3.96 2lkfA1 ARG 181 H 0.12 0.28 0.14 -0.55 8.46 8.44 2lkfA1 ARG 181 HA 0.27 0.13 0.56 -0.75 4.34 4.56 2lkfA1 ARG 181 HB2 0.07 0.04 0.06 -0.04 1.90 2.03 2lkfA1 ARG 181 HB3 0.11 -0.02 0.09 -0.04 1.80 1.93 2lkfA1 ARG 181 HG2 0.09 -0.00 0.01 -0.04 1.67 1.72 2lkfA1 ARG 181 HG3 0.13 0.02 0.10 -0.04 1.67 1.87 2lkfA1 ARG 181 HD2 -0.12 0.08 0.06 -0.04 3.22 3.21 2lkfA1 ARG 181 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 2lkfA1 ASP 182 H 0.10 0.01 -0.24 -0.55 8.40 7.73 2lkfA1 ASP 182 HA 0.11 0.32 1.01 -0.75 4.63 5.32 2lkfA1 ASP 182 HB2 0.08 -0.03 0.00 -0.04 2.71 2.72 2lkfA1 ASP 182 HB3 0.08 0.03 0.15 -0.04 2.70 2.92 2lkfA1 SER 183 H 0.12 0.08 -0.19 -0.55 8.46 7.92 2lkfA1 SER 183 HA 0.15 0.12 0.56 -0.75 4.49 4.57 2lkfA1 SER 183 HB2 0.07 -0.06 0.11 -0.04 3.95 4.02 2lkfA1 SER 183 HB3 0.20 0.08 0.07 -0.04 3.93 4.23 2lkfA1 PHE 184 H 0.20 0.23 0.13 -0.55 8.34 8.35 2lkfA1 PHE 184 HA 0.08 0.08 0.25 -0.75 4.62 4.27 2lkfA1 PHE 184 HB2 0.04 0.08 -0.31 -0.04 3.15 2.92 2lkfA1 PHE 184 HB3 0.04 -0.02 -0.05 -0.04 3.06 2.98 2lkfA1 PHE 184 HD2 0.03 0.01 -0.18 -0.04 7.28 7.09 2lkfA1 PHE 184 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 2lkfA1 PHE 184 HZ 0.02 0.01 0.00 -0.04 7.32 7.32 2lkfA1 HIS 185 H -0.29 0.34 0.14 -0.55 8.41 8.06 2lkfA1 HIS 185 HA 0.05 0.21 0.82 -0.75 4.63 4.96 2lkfA1 HIS 185 HB2 0.01 0.06 0.02 -0.04 3.26 3.32 2lkfA1 HIS 185 HB3 -0.07 -0.05 0.13 -0.04 3.20 3.17 2lkfA1 HIS 185 HD2 0.07 0.05 0.04 -0.04 6.97 7.09 2lkfA1 HIS 185 HE1 -0.06 0.06 0.05 -0.04 7.75 7.76 2lkfA1 PRO 186 HA 0.14 0.11 0.41 -0.51 4.44 4.58 2lkfA1 PRO 186 HB2 -0.10 -0.02 0.07 -0.04 2.28 2.19 2lkfA1 PRO 186 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 2lkfA1 PRO 186 HG2 -0.15 0.05 0.09 -0.04 2.03 1.98 2lkfA1 PRO 186 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2lkfA1 PRO 186 HD2 -0.81 0.07 0.23 -0.04 3.68 3.13 2lkfA1 PRO 186 HD3 -0.17 0.23 0.21 -0.04 3.65 3.88 2lkfA1 THR 187 H 0.45 -0.05 -0.27 -0.55 8.28 7.87 2lkfA1 THR 187 HA -0.16 0.23 0.76 -0.75 4.39 4.46 2lkfA1 THR 187 HB -0.65 -0.12 0.13 -0.04 4.32 3.63 2lkfA1 THR 187 HG23 -1.42 0.03 -0.14 -0.04 1.22 -0.36 2lkfA1 TYR 188 H -0.30 -0.03 0.04 -0.55 8.29 7.45 2lkfA1 TYR 188 HA -0.03 0.33 0.67 -0.75 4.56 4.78 2lkfA1 TYR 188 HB2 -0.44 -0.04 0.06 -0.04 3.06 2.60 2lkfA1 TYR 188 HB3 -0.16 0.02 0.10 -0.04 2.98 2.90 2lkfA1 TYR 188 HD2 -0.56 0.23 0.10 -0.04 7.15 6.87 2lkfA1 TYR 188 HE2 -0.14 0.03 0.02 -0.04 6.85 6.71 2lkfA1 GLY 189 H -0.23 0.28 -0.28 -0.55 8.43 7.66 2lkfA1 GLY 189 HA2 -1.48 0.08 0.35 -0.51 4.01 2.45 2lkfA1 GLY 189 HA3 -0.40 0.27 0.61 -0.51 4.01 3.97 2lkfA1 ASN 190 H -0.19 0.64 0.18 -0.55 8.53 8.61 2lkfA1 ASN 190 HA -0.09 0.03 0.44 -0.75 4.76 4.39 2lkfA1 ASN 190 HB2 0.10 0.13 0.12 -0.04 2.88 3.18 2lkfA1 ASN 190 HB3 0.18 -0.09 -0.06 -0.04 2.79 2.77 2lkfA1 ASN 190 HD21 0.11 0.03 -0.13 -0.04 7.03 7.00 2lkfA1 ASN 190 HD22 0.16 0.05 0.01 -0.04 7.74 7.92 2lkfA1 GLU 191 H -0.32 0.20 -0.00 -0.55 8.60 7.93 2lkfA1 GLU 191 HA -0.10 0.18 0.49 -0.75 4.29 4.11 2lkfA1 GLU 191 HB2 -0.85 -0.01 -0.04 -0.04 2.09 1.14 2lkfA1 GLU 191 HB3 -0.32 0.07 0.06 -0.04 1.99 1.75 2lkfA1 GLU 191 HG2 -0.14 0.07 -0.15 -0.04 2.34 2.08 2lkfA1 GLU 191 HG3 -0.16 0.11 -0.27 -0.04 2.34 1.97 2lkfA1 LEU 192 H -0.35 0.05 -0.55 -0.55 8.37 6.98 2lkfA1 LEU 192 HA -0.45 0.02 0.22 -0.75 4.35 3.39 2lkfA1 LEU 192 HB2 -0.41 0.02 0.00 -0.04 1.64 1.21 2lkfA1 LEU 192 HB3 -0.98 -0.05 -0.06 -0.04 1.64 0.51 2lkfA1 LEU 192 HG -2.53 0.03 -0.30 -0.04 1.64 -1.20 2lkfA1 LEU 192 HD13 -0.60 0.01 -0.20 -0.04 0.93 0.10 2lkfA1 LEU 192 HD23 -0.61 0.04 -0.13 -0.04 0.89 0.15 2lkfA1 PHE 193 H -0.83 0.09 -0.26 -0.55 8.34 6.79 2lkfA1 PHE 193 HA -0.19 0.30 0.91 -0.75 4.62 4.89 2lkfA1 PHE 193 HB2 -0.52 -0.01 -0.07 -0.04 3.15 2.51 2lkfA1 PHE 193 HB3 -0.04 -0.03 0.11 -0.04 3.06 3.06 2lkfA1 PHE 193 HD2 -0.59 0.06 -0.12 -0.04 7.28 6.58 2lkfA1 PHE 193 HE2 -1.33 0.01 -0.13 -0.04 7.38 5.89 2lkfA1 PHE 193 HZ -0.77 -0.02 -0.11 -0.04 7.32 6.38 2lkfA1 LEU 194 H 0.03 0.30 -0.39 -0.55 8.37 7.76 2lkfA1 LEU 194 HA -0.03 0.18 0.53 -0.75 4.35 4.27 2lkfA1 LEU 194 HB2 0.08 -0.02 -0.07 -0.04 1.64 1.59 2lkfA1 LEU 194 HB3 -0.04 0.02 0.03 -0.04 1.64 1.61 2lkfA1 LEU 194 HG -0.10 -0.07 -0.63 -0.04 1.64 0.80 2lkfA1 LEU 194 HD13 -0.19 0.05 -0.13 -0.04 0.93 0.61 2lkfA1 LEU 194 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 2lkfA1 ALA 195 H -0.18 0.55 0.02 -0.55 8.40 8.25 2lkfA1 ALA 195 HA 0.01 0.10 0.35 -0.75 4.34 4.04 2lkfA1 ALA 195 HB3 -0.10 -0.02 -0.27 -0.04 1.41 0.98 2lkfA1 GLY 196 H -0.22 0.24 0.04 -0.55 8.43 7.94 2lkfA1 GLY 196 HA2 -0.04 0.18 0.94 -0.51 4.01 4.58 2lkfA1 GLY 196 HA3 -0.05 -0.03 0.29 -0.51 4.01 3.71 2lkfA1 ARG 197 H -0.09 0.19 0.10 -0.55 8.46 8.11 2lkfA1 ARG 197 HA 0.09 0.14 0.42 -0.75 4.34 4.24 2lkfA1 ARG 197 HB2 -0.24 -0.03 0.11 -0.04 1.90 1.70 2lkfA1 ARG 197 HB3 -0.46 0.04 0.05 -0.04 1.80 1.39 2lkfA1 ARG 197 HG2 -1.05 0.04 0.01 -0.04 1.67 0.62 2lkfA1 ARG 197 HG3 -0.41 0.03 -0.03 -0.04 1.67 1.23 2lkfA1 ARG 197 HD2 -0.53 0.01 0.02 -0.04 3.22 2.67 2lkfA1 ARG 197 HD3 -0.78 -0.00 0.01 -0.04 3.22 2.41 2lkfA1 GLN 198 H 0.15 0.01 -0.12 -0.55 8.47 7.96 2lkfA1 GLN 198 HA 0.54 0.27 0.88 -0.75 4.36 5.30 2lkfA1 GLN 198 HB2 0.16 -0.06 0.00 -0.04 2.15 2.21 2lkfA1 GLN 198 HB3 0.25 0.07 0.15 -0.04 2.02 2.45 2lkfA1 GLN 198 HG2 0.14 -0.14 -0.15 -0.04 2.40 2.21 2lkfA1 GLN 198 HG3 0.14 -0.00 -0.01 -0.04 2.39 2.47 2lkfA1 GLN 198 HE21 0.27 0.45 0.24 -0.04 6.97 7.90 2lkfA1 GLN 198 HE22 0.32 -0.08 0.11 -0.04 7.69 8.00 2lkfA1 SER 199 H 0.24 0.09 -0.42 -0.55 8.46 7.82 2lkfA1 SER 199 HA 0.08 -0.02 0.32 -0.75 4.49 4.12 2lkfA1 SER 199 HB2 -0.02 -0.09 0.08 -0.04 3.95 3.88 2lkfA1 SER 199 HB3 -0.10 0.19 0.04 -0.04 3.93 4.03 2lkfA1 SER 200 H 0.02 0.06 0.14 -0.55 8.46 8.13 2lkfA1 SER 200 HA -0.19 0.21 0.55 -0.75 4.49 4.31 2lkfA1 SER 200 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 2lkfA1 SER 200 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2lkfA1 ALA 201 H -0.00 -0.04 -0.43 -0.55 8.40 7.38 2lkfA1 ALA 201 HA 0.12 0.08 0.54 -0.75 4.34 4.32 2lkfA1 ALA 201 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.29 2lkfA1 TYR 202 H 0.43 0.04 0.08 -0.55 8.29 8.30 2lkfA1 TYR 202 HA -0.05 0.14 0.45 -0.75 4.56 4.35 2lkfA1 TYR 202 HB2 0.04 -0.07 0.04 -0.04 3.06 3.03 2lkfA1 TYR 202 HB3 0.09 0.23 -0.06 -0.04 2.98 3.20 2lkfA1 TYR 202 HD2 0.17 -0.05 -0.29 -0.04 7.15 6.94 2lkfA1 TYR 202 HE2 0.06 0.01 -0.01 -0.04 6.85 6.87 2lkfA1 ALA 203 H 0.13 0.30 0.09 -0.55 8.40 8.37 2lkfA1 ALA 203 HA -0.65 0.08 0.15 -0.75 4.34 3.17 2lkfA1 ALA 203 HB3 0.17 -0.00 -0.51 -0.04 1.41 1.03 2lkfA1 GLY 204 H 0.10 0.40 -0.16 -0.55 8.43 8.22 2lkfA1 GLY 204 HA2 0.22 -0.00 0.17 -0.51 4.01 3.88 2lkfA1 GLY 204 HA3 0.10 0.14 0.18 -0.51 4.01 3.92 2lkfA1 GLN 205 H -0.03 0.29 -0.81 -0.55 8.47 7.38 2lkfA1 GLN 205 HA -0.01 0.16 0.80 -0.75 4.36 4.56 2lkfA1 GLN 205 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 2lkfA1 GLN 205 HB3 -0.03 -0.05 0.17 -0.04 2.02 2.07 2lkfA1 GLN 205 HG2 -0.02 0.03 -0.03 -0.04 2.40 2.34 2lkfA1 GLN 205 HG3 -0.03 0.05 -0.10 -0.04 2.39 2.27 2lkfA1 GLN 205 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.87 2lkfA1 GLN 205 HE22 -0.03 0.01 0.03 -0.04 7.69 7.65 2lkfA1 ASN 206 H -0.36 0.52 -0.32 -0.55 8.53 7.83 2lkfA1 ASN 206 HA -0.32 0.10 0.78 -0.75 4.76 4.57 2lkfA1 ASN 206 HB2 -0.74 0.18 -0.23 -0.04 2.88 2.04 2lkfA1 ASN 206 HB3 -1.21 0.04 0.03 -0.04 2.79 1.61 2lkfA1 ASN 206 HD21 -0.96 0.45 0.12 -0.04 7.03 6.59 2lkfA1 ASN 206 HD22 -2.80 0.03 -0.05 -0.04 7.74 4.87 2lkfA1 PHE 207 H -0.06 0.19 -0.17 -0.55 8.34 7.75 2lkfA1 PHE 207 HA -0.03 0.28 0.85 -0.75 4.62 4.96 2lkfA1 PHE 207 HB2 -0.07 0.00 -0.02 -0.04 3.15 3.02 2lkfA1 PHE 207 HB3 -0.05 0.07 0.00 -0.04 3.06 3.03 2lkfA1 PHE 207 HD2 0.10 0.09 -0.13 -0.04 7.28 7.30 2lkfA1 PHE 207 HE2 -0.02 -0.10 -0.32 -0.04 7.38 6.91 2lkfA1 PHE 207 HZ -0.16 0.03 -0.41 -0.04 7.32 6.73 2lkfA1 ILE 208 H 0.13 0.43 0.05 -0.55 8.25 8.31 2lkfA1 ILE 208 HA -0.03 0.00 0.41 -0.75 4.18 3.81 2lkfA1 ILE 208 HB -0.04 -0.00 0.03 -0.04 1.89 1.84 2lkfA1 ILE 208 HG12 0.05 -0.06 -0.01 -0.04 1.49 1.43 2lkfA1 ILE 208 HG13 -0.14 0.06 -0.41 -0.04 1.21 0.68 2lkfA1 ILE 208 HG23 0.06 0.02 -0.26 -0.04 0.93 0.71 2lkfA1 ILE 208 HD13 0.10 0.02 -0.13 -0.04 0.88 0.83 2lkfA1 ALA 209 H -0.15 0.08 0.11 -0.55 8.40 7.89 2lkfA1 ALA 209 HA -0.17 0.11 0.43 -0.75 4.34 3.95 2lkfA1 ALA 209 HB3 -0.57 0.00 0.10 -0.04 1.41 0.90 2lkfA1 GLN 210 H -0.17 0.16 0.18 -0.55 8.47 8.09 2lkfA1 GLN 210 HA -0.31 0.13 0.38 -0.75 4.36 3.81 2lkfA1 GLN 210 HB2 -0.09 0.01 0.19 -0.04 2.15 2.22 2lkfA1 GLN 210 HB3 -0.10 -0.02 0.06 -0.04 2.02 1.93 2lkfA1 GLN 210 HG2 -0.33 0.03 -0.04 -0.04 2.40 2.02 2lkfA1 GLN 210 HG3 -0.59 0.01 0.05 -0.04 2.39 1.83 2lkfA1 GLN 210 HE21 0.17 -0.01 0.03 -0.04 6.97 7.13 2lkfA1 GLN 210 HE22 -0.09 0.04 0.01 -0.04 7.69 7.61 2lkfA1 HIS 211 H -0.18 0.03 -0.15 -0.55 8.41 7.57 2lkfA1 HIS 211 HA -0.09 0.12 0.31 -0.75 4.63 4.22 2lkfA1 HIS 211 HB2 -0.05 0.04 0.06 -0.04 3.26 3.27 2lkfA1 HIS 211 HB3 -0.05 -0.02 0.07 -0.04 3.20 3.15 2lkfA1 HIS 211 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.91 2lkfA1 HIS 211 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.64 2lkfA1 GLN 212 H -0.40 0.24 -0.72 -0.55 8.47 7.05 2lkfA1 GLN 212 HA -0.01 0.04 0.57 -0.75 4.36 4.21 2lkfA1 GLN 212 HB2 -0.21 0.14 0.04 -0.04 2.15 2.07 2lkfA1 GLN 212 HB3 -0.07 0.12 0.04 -0.04 2.02 2.07 2lkfA1 GLN 212 HG2 -0.01 0.04 0.05 -0.04 2.40 2.43 2lkfA1 GLN 212 HG3 -0.15 -0.12 -0.04 -0.04 2.39 2.04 2lkfA1 GLN 212 HE21 -0.02 -0.08 0.01 -0.04 6.97 6.84 2lkfA1 GLN 212 HE22 -0.03 0.19 0.10 -0.04 7.69 7.91 2lkfA1 MET 213 H -0.19 0.32 -0.25 -0.55 8.47 7.80 2lkfA1 MET 213 HA -0.04 0.05 0.52 -0.75 4.52 4.30 2lkfA1 MET 213 HB2 -0.32 0.20 0.15 -0.04 2.15 2.13 2lkfA1 MET 213 HB3 -0.29 -0.09 0.01 -0.04 2.03 1.61 2lkfA1 MET 213 HG2 -0.81 -0.04 -0.09 -0.04 2.63 1.65 2lkfA1 MET 213 HG3 -0.39 0.14 -0.15 -0.04 2.56 2.11 2lkfA1 MET 213 HE3 -0.77 -0.01 -0.16 -0.04 2.10 1.11 2lkfA1 PRO 214 HA -0.00 0.09 0.42 -0.51 4.44 4.44 2lkfA1 PRO 214 HB2 0.21 -0.20 0.03 -0.04 2.28 2.27 2lkfA1 PRO 214 HB3 0.12 0.18 0.11 -0.04 2.02 2.39 2lkfA1 PRO 214 HG2 0.31 0.02 0.06 -0.04 2.03 2.37 2lkfA1 PRO 214 HG3 0.12 0.09 0.09 -0.04 2.03 2.30 2lkfA1 PRO 214 HD2 0.19 0.01 0.15 -0.04 3.68 3.99 2lkfA1 PRO 214 HD3 0.15 0.23 0.21 -0.04 3.65 4.20 2lkfA1 LEU 215 H -0.05 0.15 0.18 -0.55 8.37 8.11 2lkfA1 LEU 215 HA -0.05 0.14 0.44 -0.75 4.35 4.13 2lkfA1 LEU 215 HB2 -0.05 -0.05 0.20 -0.04 1.64 1.70 2lkfA1 LEU 215 HB3 -0.04 0.03 0.08 -0.04 1.64 1.67 2lkfA1 LEU 215 HG -0.04 0.00 0.07 -0.04 1.64 1.63 2lkfA1 LEU 215 HD13 -0.04 0.02 0.04 -0.04 0.93 0.90 2lkfA1 LEU 215 HD23 -0.05 0.01 0.08 -0.04 0.89 0.89 2lkfA1 LEU 216 H -0.12 0.10 -0.13 -0.55 8.37 7.67 2lkfA1 LEU 216 HA -0.05 0.18 0.29 -0.75 4.35 4.02 2lkfA1 LEU 216 HB2 -0.92 0.00 -0.06 -0.04 1.64 0.62 2lkfA1 LEU 216 HB3 -0.43 0.06 -0.11 -0.04 1.64 1.12 2lkfA1 LEU 216 HG -0.45 -0.03 -0.06 -0.04 1.64 1.06 2lkfA1 LEU 216 HD13 -0.70 0.01 -0.08 -0.04 0.93 0.12 2lkfA1 LEU 216 HD23 -0.07 0.04 0.04 -0.04 0.89 0.86 2lkfA1 SER 217 H 0.12 0.09 -0.48 -0.55 8.46 7.66 2lkfA1 SER 217 HA 0.61 0.31 0.49 -0.75 4.49 5.14 2lkfA1 SER 217 HB2 0.12 0.15 0.02 -0.04 3.95 4.20 2lkfA1 SER 217 HB3 0.52 -0.07 -0.03 -0.04 3.93 4.31 2lkfA1 ARG 218 H -0.05 0.35 -0.15 -0.55 8.46 8.06 2lkfA1 ARG 218 HA -0.09 0.14 1.02 -0.75 4.34 4.65 2lkfA1 ARG 218 HB2 -0.97 -0.03 0.13 -0.04 1.90 0.98 2lkfA1 ARG 218 HB3 -1.62 -0.02 -0.08 -0.04 1.80 0.05 2lkfA1 ARG 218 HG2 -0.54 -0.01 -0.02 -0.04 1.67 1.06 2lkfA1 ARG 218 HG3 -0.29 0.12 -0.06 -0.04 1.67 1.39 2lkfA1 ARG 218 HD2 -0.19 0.05 -0.40 -0.04 3.22 2.64 2lkfA1 ARG 218 HD3 -0.27 -0.12 -0.14 -0.04 3.22 2.64 2lkfA1 SER 219 H 0.02 0.53 0.02 -0.55 8.46 8.48 2lkfA1 SER 219 HA 0.02 0.20 1.16 -0.75 4.49 5.12 2lkfA1 SER 219 HB2 -0.04 -0.04 0.03 -0.04 3.95 3.87 2lkfA1 SER 219 HB3 -0.01 -0.00 0.29 -0.04 3.93 4.17 2lkfA1 ASN 220 H 0.02 0.33 0.17 -0.55 8.53 8.50 2lkfA1 ASN 220 HA 0.14 0.10 0.51 -0.75 4.76 4.76 2lkfA1 ASN 220 HB2 0.04 0.13 0.11 -0.04 2.88 3.12 2lkfA1 ASN 220 HB3 0.06 0.10 -0.10 -0.04 2.79 2.81 2lkfA1 ASN 220 HD21 -0.04 -0.03 -0.20 -0.04 7.03 6.71 2lkfA1 ASN 220 HD22 -0.04 0.07 -0.28 -0.04 7.74 7.45 2lkfA1 PHE 221 H -0.04 0.67 0.30 -0.55 8.34 8.72 2lkfA1 PHE 221 HA -0.33 0.12 0.90 -0.75 4.62 4.55 2lkfA1 PHE 221 HB2 -1.49 0.03 -0.10 -0.04 3.15 1.55 2lkfA1 PHE 221 HB3 -0.89 0.00 0.11 -0.04 3.06 2.25 2lkfA1 PHE 221 HD2 -0.32 0.02 -0.01 -0.04 7.28 6.92 2lkfA1 PHE 221 HE2 -0.16 0.04 -0.14 -0.04 7.38 7.08 2lkfA1 PHE 221 HZ -1.05 -0.03 -0.13 -0.04 7.32 6.06 2lkfA1 ASN 222 H -0.43 0.19 0.07 -0.55 8.53 7.82 2lkfA1 ASN 222 HA -0.32 0.30 0.90 -0.75 4.76 4.88 2lkfA1 ASN 222 HB2 -0.22 -0.09 0.27 -0.04 2.88 2.79 2lkfA1 ASN 222 HB3 -0.21 0.07 0.21 -0.04 2.79 2.82 2lkfA1 ASN 222 HD21 -0.07 -0.09 -0.02 -0.04 7.03 6.81 2lkfA1 ASN 222 HD22 -0.12 0.48 0.32 -0.04 7.74 8.38 2lkfA1 PRO 223 HA -1.36 0.03 0.35 -0.51 4.44 2.95 2lkfA1 PRO 223 HB2 -0.22 0.04 -0.15 -0.04 2.28 1.91 2lkfA1 PRO 223 HB3 -0.33 -0.01 -0.08 -0.04 2.02 1.56 2lkfA1 PRO 223 HG2 -0.22 0.01 -0.39 -0.04 2.03 1.40 2lkfA1 PRO 223 HG3 -0.46 0.02 -0.22 -0.04 2.03 1.33 2lkfA1 PRO 223 HD2 -0.34 0.18 -0.13 -0.04 3.68 3.34 2lkfA1 PRO 223 HD3 -0.71 0.09 -0.31 -0.04 3.65 2.68 2lkfA1 GLU 224 H -1.12 0.13 -0.08 -0.55 8.60 6.99 2lkfA1 GLU 224 HA -0.22 0.30 0.55 -0.75 4.29 4.16 2lkfA1 GLU 224 HB2 -0.04 -0.06 -0.06 -0.04 2.09 1.89 2lkfA1 GLU 224 HB3 -0.13 -0.12 0.13 -0.04 1.99 1.83 2lkfA1 GLU 224 HG2 -0.13 -0.00 0.23 -0.04 2.34 2.40 2lkfA1 GLU 224 HG3 -0.18 0.22 -0.11 -0.04 2.34 2.23 2lkfA1 PHE 225 H -0.11 0.55 0.26 -0.55 8.34 8.49 2lkfA1 PHE 225 HA -0.34 0.26 0.89 -0.75 4.62 4.67 2lkfA1 PHE 225 HB2 -0.60 -0.06 0.00 -0.04 3.15 2.45 2lkfA1 PHE 225 HB3 -1.59 0.06 0.01 -0.04 3.06 1.51 2lkfA1 PHE 225 HD2 -1.16 0.10 0.00 -0.04 7.28 6.18 2lkfA1 PHE 225 HE2 -0.35 -0.01 -0.08 -0.04 7.38 6.90 2lkfA1 PHE 225 HZ -0.15 -0.00 -0.13 -0.04 7.32 6.99 2lkfA1 LEU 226 H 0.11 0.57 0.30 -0.55 8.37 8.81 2lkfA1 LEU 226 HA 0.09 0.38 1.11 -0.75 4.35 5.18 2lkfA1 LEU 226 HB2 0.16 -0.13 -0.00 -0.04 1.64 1.64 2lkfA1 LEU 226 HB3 0.13 0.01 -0.26 -0.04 1.64 1.48 2lkfA1 LEU 226 HG 0.01 -0.02 -0.45 -0.04 1.64 1.14 2lkfA1 LEU 226 HD13 0.05 -0.02 -0.35 -0.04 0.93 0.56 2lkfA1 LEU 226 HD23 0.03 0.02 -0.28 -0.04 0.89 0.63 2lkfA1 SER 227 H 0.12 0.80 0.32 -0.55 8.46 9.15 2lkfA1 SER 227 HA 0.35 0.20 0.95 -0.75 4.49 5.23 2lkfA1 SER 227 HB2 0.11 -0.02 0.09 -0.04 3.95 4.09 2lkfA1 SER 227 HB3 0.14 -0.00 -0.13 -0.04 3.93 3.90 2lkfA1 VAL 228 H 0.21 0.63 0.12 -0.55 8.24 8.65 2lkfA1 VAL 228 HA 0.10 0.29 1.06 -0.75 4.13 4.82 2lkfA1 VAL 228 HB 0.12 -0.11 0.03 -0.04 2.12 2.12 2lkfA1 VAL 228 HG13 0.12 0.01 -0.22 -0.04 0.97 0.84 2lkfA1 VAL 228 HG23 0.12 -0.00 -0.29 -0.04 0.95 0.73 2lkfA1 LEU 229 H 0.14 0.77 0.40 -0.55 8.37 9.14 2lkfA1 LEU 229 HA 0.18 0.19 1.14 -0.75 4.35 5.11 2lkfA1 LEU 229 HB2 0.29 -0.04 0.04 -0.04 1.64 1.89 2lkfA1 LEU 229 HB3 0.37 0.03 -0.06 -0.04 1.64 1.94 2lkfA1 LEU 229 HG 0.16 0.04 -0.20 -0.04 1.64 1.59 2lkfA1 LEU 229 HD13 0.10 -0.04 -0.39 -0.04 0.93 0.56 2lkfA1 LEU 229 HD23 0.20 -0.01 -0.19 -0.04 0.89 0.85 2lkfA1 SER 230 H 0.16 0.54 0.37 -0.55 8.46 8.99 2lkfA1 SER 230 HA 0.22 0.33 1.25 -0.75 4.49 5.55 2lkfA1 SER 230 HB2 0.15 0.09 0.04 -0.04 3.95 4.18 2lkfA1 SER 230 HB3 0.19 -0.07 -0.08 -0.04 3.93 3.92 2lkfA1 HIS 231 H -0.07 0.52 0.27 -0.55 8.41 8.58 2lkfA1 HIS 231 HA -0.56 0.25 0.78 -0.75 4.63 4.34 2lkfA1 HIS 231 HB2 -2.64 -0.02 -0.03 -0.04 3.26 0.53 2lkfA1 HIS 231 HB3 -0.55 -0.10 0.10 -0.04 3.20 2.60 2lkfA1 HIS 231 HD2 -0.47 -0.01 -0.16 -0.04 6.97 6.29 2lkfA1 HIS 231 HE1 -0.15 -0.09 0.13 -0.04 7.75 7.60 2lkfA1 ARG 232 H -0.16 0.38 0.13 -0.55 8.46 8.25 2lkfA1 ARG 232 HA -0.17 0.18 0.88 -0.75 4.34 4.49 2lkfA1 ARG 232 HB2 -0.07 0.09 0.09 -0.04 1.90 1.97 2lkfA1 ARG 232 HB3 -0.10 -0.07 0.30 -0.04 1.80 1.88 2lkfA1 ARG 232 HG2 -0.10 -0.03 -0.04 -0.04 1.67 1.46 2lkfA1 ARG 232 HG3 -0.09 0.07 0.07 -0.04 1.67 1.67 2lkfA1 ARG 232 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.11 2lkfA1 ARG 232 HD3 -0.04 0.02 0.02 -0.04 3.22 3.19 2lkfA1 GLN 233 H -0.27 0.21 -0.07 -0.55 8.47 7.79 2lkfA1 GLN 233 HA -0.47 -0.01 0.28 -0.75 4.36 3.40 2lkfA1 GLN 233 HB2 -0.13 0.04 0.11 -0.04 2.15 2.13 2lkfA1 GLN 233 HB3 -0.12 -0.00 0.09 -0.04 2.02 1.95 2lkfA1 GLN 233 HG2 -0.05 0.01 -0.00 -0.04 2.40 2.31 2lkfA1 GLN 233 HG3 -0.16 -0.06 0.02 -0.04 2.39 2.16 2lkfA1 GLN 233 HE21 0.02 0.14 -0.07 -0.04 6.97 7.01 2lkfA1 GLN 233 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2lkfA1 ASP 234 H -0.38 0.26 0.34 -0.55 8.40 8.07 2lkfA1 ASP 234 HA -0.09 0.06 0.49 -0.75 4.63 4.33 2lkfA1 GLY 235 H -0.04 0.14 0.12 -0.55 8.43 8.11 2lkfA1 GLY 235 HA2 -0.01 0.02 0.42 -0.51 4.01 3.93 2lkfA1 GLY 235 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 2lkfA1 ALA 236 H 0.06 0.38 0.52 -0.55 8.40 8.82 2lkfA1 ALA 236 HA 0.04 0.12 0.75 -0.75 4.34 4.50 2lkfA1 ALA 236 HB3 0.05 -0.02 0.08 -0.04 1.41 1.48 2lkfA1 LYS 237 H 0.07 0.12 0.16 -0.55 8.42 8.22 2lkfA1 LYS 237 HA 0.29 0.22 0.73 -0.75 4.32 4.81 2lkfA1 LYS 237 HB2 0.07 0.01 0.05 -0.04 1.87 1.95 2lkfA1 LYS 237 HB3 0.11 -0.14 0.09 -0.04 1.79 1.81 2lkfA1 LYS 237 HG2 0.04 0.01 -0.06 -0.04 1.46 1.41 2lkfA1 LYS 237 HG3 0.03 0.02 -0.03 -0.04 1.46 1.43 2lkfA1 LYS 237 HD2 0.09 -0.02 -0.08 -0.04 1.69 1.63 2lkfA1 LYS 237 HD3 0.08 0.10 -0.28 -0.04 1.68 1.55 2lkfA1 LYS 237 HE2 -0.02 0.04 -0.15 -0.04 2.99 2.82 2lkfA1 LYS 237 HE3 -0.00 0.01 -0.18 -0.04 2.99 2.78 2lkfA1 LYS 238 H 0.09 0.03 -0.01 -0.55 8.42 7.98 2lkfA1 LYS 238 HA 0.25 0.35 1.13 -0.75 4.32 5.28 2lkfA1 LYS 238 HB2 0.06 -0.03 0.03 -0.04 1.87 1.89 2lkfA1 LYS 238 HB3 0.07 0.06 0.05 -0.04 1.79 1.93 2lkfA1 LYS 238 HG2 0.06 0.02 -0.13 -0.04 1.46 1.37 2lkfA1 LYS 238 HG3 0.05 -0.11 -0.13 -0.04 1.46 1.24 2lkfA1 LYS 238 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2lkfA1 LYS 238 HD3 0.01 0.04 -0.08 -0.04 1.68 1.61 2lkfA1 LYS 238 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2lkfA1 LYS 238 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.84 2lkfA1 SER 239 H 0.17 0.43 0.30 -0.55 8.46 8.82 2lkfA1 SER 239 HA 0.11 0.07 0.40 -0.75 4.49 4.32 2lkfA1 SER 239 HB2 0.51 -0.05 -0.07 -0.04 3.95 4.30 2lkfA1 SER 239 HB3 0.22 0.11 0.13 -0.04 3.93 4.35 2lkfA1 LYS 240 H 0.10 0.25 0.17 -0.55 8.42 8.37 2lkfA1 LYS 240 HA 0.07 0.38 1.09 -0.75 4.32 5.11 2lkfA1 LYS 240 HB2 0.04 -0.05 -0.05 -0.04 1.87 1.78 2lkfA1 LYS 240 HB3 0.03 0.06 0.07 -0.04 1.79 1.92 2lkfA1 LYS 240 HG2 0.04 0.09 -0.29 -0.04 1.46 1.27 2lkfA1 LYS 240 HG3 0.04 -0.08 -0.29 -0.04 1.46 1.09 2lkfA1 LYS 240 HD2 0.01 0.04 -0.10 -0.04 1.69 1.60 2lkfA1 LYS 240 HD3 0.00 0.02 -0.11 -0.04 1.68 1.55 2lkfA1 LYS 240 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.83 2lkfA1 LYS 240 HE3 0.00 0.03 -0.08 -0.04 2.99 2.89 2lkfA1 ILE 241 H 0.11 0.55 0.36 -0.55 8.25 8.72 2lkfA1 ILE 241 HA 0.08 0.41 0.97 -0.75 4.18 4.89 2lkfA1 ILE 241 HB 0.14 -0.01 -0.23 -0.04 1.89 1.74 2lkfA1 ILE 241 HG12 0.11 -0.03 -0.15 -0.04 1.49 1.38 2lkfA1 ILE 241 HG13 0.10 0.02 -0.39 -0.04 1.21 0.89 2lkfA1 ILE 241 HG23 0.24 -0.01 -0.16 -0.04 0.93 0.96 2lkfA1 ILE 241 HD13 0.11 -0.01 -0.21 -0.04 0.88 0.73 2lkfA1 THR 242 H 0.06 0.65 0.39 -0.55 8.28 8.83 2lkfA1 THR 242 HA 0.07 0.29 1.25 -0.75 4.39 5.24 2lkfA1 THR 242 HB 0.00 0.07 -0.01 -0.04 4.32 4.34 2lkfA1 THR 242 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 2lkfA1 VAL 243 H 0.08 0.45 0.28 -0.55 8.24 8.51 2lkfA1 VAL 243 HA 0.12 0.44 1.33 -0.75 4.13 5.26 2lkfA1 VAL 243 HB 0.08 -0.08 0.08 -0.04 2.12 2.16 2lkfA1 VAL 243 HG13 0.25 0.02 -0.11 -0.04 0.97 1.08 2lkfA1 VAL 243 HG23 0.12 -0.02 -0.20 -0.04 0.95 0.80 2lkfA1 THR 244 H 0.15 0.66 0.37 -0.55 8.28 8.90 2lkfA1 THR 244 HA 0.11 0.32 1.19 -0.75 4.39 5.25 2lkfA1 THR 244 HB 0.10 -0.11 0.10 -0.04 4.32 4.37 2lkfA1 THR 244 HG23 0.10 0.02 -0.16 -0.04 1.22 1.14 2lkfA1 TYR 245 H 0.32 0.65 0.41 -0.55 8.29 9.11 2lkfA1 TYR 245 HA 0.15 0.19 0.95 -0.75 4.56 5.09 2lkfA1 TYR 245 HB2 0.25 -0.05 0.16 -0.04 3.06 3.38 2lkfA1 TYR 245 HB3 0.20 0.04 -0.02 -0.04 2.98 3.16 2lkfA1 TYR 245 HD2 0.13 0.04 -0.56 -0.04 7.15 6.72 2lkfA1 TYR 245 HE2 0.06 0.06 -0.10 -0.04 6.85 6.83 2lkfA1 GLN 246 H 0.17 0.53 0.36 -0.55 8.47 8.98 2lkfA1 GLN 246 HA 0.16 0.27 1.09 -0.75 4.36 5.13 2lkfA1 GLN 246 HB2 0.11 -0.04 -0.17 -0.04 2.15 2.01 2lkfA1 GLN 246 HB3 0.08 -0.01 0.03 -0.04 2.02 2.08 2lkfA1 GLN 246 HG2 0.01 -0.03 -0.31 -0.04 2.40 2.02 2lkfA1 GLN 246 HG3 0.03 0.08 -0.04 -0.04 2.39 2.41 2lkfA1 GLN 246 HE21 0.02 -0.02 -0.14 -0.04 6.97 6.80 2lkfA1 GLN 246 HE22 0.04 0.01 -0.17 -0.04 7.69 7.52 2lkfA1 ARG 247 H 0.01 0.51 0.40 -0.55 8.46 8.83 2lkfA1 ARG 247 HA -0.19 0.28 1.12 -0.75 4.34 4.80 2lkfA1 ARG 247 HB2 -0.29 0.07 0.10 -0.04 1.90 1.73 2lkfA1 ARG 247 HB3 0.00 0.01 -0.02 -0.04 1.80 1.74 2lkfA1 ARG 247 HG2 -0.03 -0.04 0.14 -0.04 1.67 1.70 2lkfA1 ARG 247 HG3 -0.10 -0.11 -0.07 -0.04 1.67 1.35 2lkfA1 ARG 247 HD2 -0.02 0.21 -0.21 -0.04 3.22 3.15 2lkfA1 ARG 247 HD3 0.07 0.43 -0.06 -0.04 3.22 3.62 2lkfA1 GLU 248 H -0.22 0.64 0.35 -0.55 8.60 8.82 2lkfA1 GLU 248 HA -0.08 0.13 0.93 -0.75 4.29 4.51 2lkfA1 GLU 248 HB2 -0.16 -0.09 0.23 -0.04 2.09 2.03 2lkfA1 GLU 248 HB3 -0.09 -0.05 0.09 -0.04 1.99 1.90 2lkfA1 GLU 248 HG2 -0.05 0.04 -0.07 -0.04 2.34 2.22 2lkfA1 GLU 248 HG3 -0.07 0.01 -0.14 -0.04 2.34 2.10 2lkfA1 MET 249 H -0.06 0.83 0.38 -0.55 8.47 9.08 2lkfA1 MET 249 HA -0.12 0.31 1.05 -0.75 4.52 5.00 2lkfA1 MET 249 HB2 0.01 0.05 0.24 -0.04 2.15 2.40 2lkfA1 MET 249 HB3 0.14 -0.02 0.03 -0.04 2.03 2.14 2lkfA1 MET 249 HG2 -0.00 0.13 -0.09 -0.04 2.63 2.63 2lkfA1 MET 249 HG3 -0.08 -0.06 -0.16 -0.04 2.56 2.22 2lkfA1 MET 249 HE3 -0.15 -0.02 -0.24 -0.04 2.10 1.66 2lkfA1 ASP 250 H -0.38 0.59 0.39 -0.55 8.40 8.45 2lkfA1 ASP 250 HA 0.06 0.07 0.99 -0.75 4.63 5.00 2lkfA1 ASP 250 HB2 -1.28 0.04 0.08 -0.04 2.71 1.50 2lkfA1 ASP 250 HB3 0.16 0.04 -0.15 -0.04 2.70 2.71 2lkfA1 LEU 251 H 0.15 0.44 0.29 -0.55 8.37 8.70 2lkfA1 LEU 251 HA -0.41 0.35 1.00 -0.75 4.35 4.53 2lkfA1 LEU 251 HB2 -0.51 0.01 0.06 -0.04 1.64 1.16 2lkfA1 LEU 251 HB3 -0.31 -0.06 0.28 -0.04 1.64 1.51 2lkfA1 LEU 251 HG -0.27 -0.04 -0.13 -0.04 1.64 1.16 2lkfA1 LEU 251 HD13 -0.58 0.05 -0.03 -0.04 0.93 0.32 2lkfA1 LEU 251 HD23 -0.76 -0.01 -0.02 -0.04 0.89 0.06 2lkfA1 TYR 252 H 0.19 0.61 0.28 -0.55 8.29 8.82 2lkfA1 TYR 252 HA 0.19 0.26 1.16 -0.75 4.56 5.42 2lkfA1 TYR 252 HB2 0.32 -0.05 -0.07 -0.04 3.06 3.21 2lkfA1 TYR 252 HB3 0.11 -0.01 0.05 -0.04 2.98 3.09 2lkfA1 TYR 252 HD2 0.19 0.01 -0.17 -0.04 7.15 7.13 2lkfA1 TYR 252 HE2 0.17 0.07 -0.29 -0.04 6.85 6.76 2lkfA1 GLN 253 H -0.25 0.67 0.44 -0.55 8.47 8.78 2lkfA1 GLN 253 HA -0.07 0.23 1.11 -0.75 4.36 4.87 2lkfA1 GLN 253 HB2 -0.17 0.10 0.13 -0.04 2.15 2.17 2lkfA1 GLN 253 HB3 -0.04 -0.08 -0.12 -0.04 2.02 1.73 2lkfA1 GLN 253 HG2 0.20 0.08 0.10 -0.04 2.40 2.74 2lkfA1 GLN 253 HG3 0.22 -0.00 -0.15 -0.04 2.39 2.41 2lkfA1 GLN 253 HE21 0.18 -0.02 -0.08 -0.04 6.97 7.02 2lkfA1 GLN 253 HE22 0.34 0.01 -0.10 -0.04 7.69 7.89 2lkfA1 ILE 254 H -0.11 0.53 0.39 -0.55 8.25 8.52 2lkfA1 ILE 254 HA 0.04 0.38 1.03 -0.75 4.18 4.88 2lkfA1 ILE 254 HB 0.13 -0.02 -0.04 -0.04 1.89 1.91 2lkfA1 ILE 254 HG12 -0.44 -0.03 -0.07 -0.04 1.49 0.91 2lkfA1 ILE 254 HG13 -0.09 -0.03 -0.31 -0.04 1.21 0.74 2lkfA1 ILE 254 HG23 -0.22 -0.02 -0.31 -0.04 0.93 0.34 2lkfA1 ILE 254 HD13 -1.02 0.04 -0.17 -0.04 0.88 -0.31 2lkfA1 ARG 255 H 0.30 0.38 0.36 -0.55 8.46 8.95 2lkfA1 ARG 255 HA 0.43 0.34 0.84 -0.75 4.34 5.19 2lkfA1 ARG 255 HB2 0.20 0.05 0.13 -0.04 1.90 2.24 2lkfA1 ARG 255 HB3 0.60 -0.03 -0.03 -0.04 1.80 2.30 2lkfA1 ARG 255 HG2 0.18 -0.01 -0.09 -0.04 1.67 1.71 2lkfA1 ARG 255 HG3 0.06 -0.02 -0.08 -0.04 1.67 1.59 2lkfA1 ARG 255 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.05 2lkfA1 ARG 255 HD3 -0.04 0.07 -0.15 -0.04 3.22 3.06 2lkfA1 TRP 256 H -0.10 0.56 0.37 -0.55 7.97 8.26 2lkfA1 TRP 256 HA -0.86 0.25 0.84 -0.75 4.62 4.10 2lkfA1 TRP 256 HB2 -2.11 0.09 0.07 -0.04 3.23 1.23 2lkfA1 TRP 256 HB3 -0.72 -0.04 0.20 -0.04 3.23 2.63 2lkfA1 TRP 256 HD1 -0.40 0.01 -0.16 -0.04 7.22 6.63 2lkfA1 TRP 256 HE1 -0.33 0.08 -0.08 -0.04 10.20 9.83 2lkfA1 TRP 256 HE3 -1.95 0.03 -0.37 -0.04 7.59 5.26 2lkfA1 TRP 256 HZ2 -0.19 0.13 -0.22 -0.04 7.44 7.11 2lkfA1 TRP 256 HZ3 -0.16 0.03 -0.19 -0.04 7.13 6.77 2lkfA1 TRP 256 HH2 -0.05 0.09 -0.22 -0.04 7.19 6.97 2lkfA1 ASN 257 H -1.15 0.31 0.31 -0.55 8.53 7.45 2lkfA1 ASN 257 HA -0.42 0.22 0.87 -0.75 4.76 4.68 2lkfA1 ASN 257 HB2 -0.40 0.01 0.16 -0.04 2.88 2.61 2lkfA1 ASN 257 HB3 -0.47 0.09 0.03 -0.04 2.79 2.40 2lkfA1 ASN 257 HD21 -1.43 -0.02 -0.02 -0.04 7.03 5.51 2lkfA1 ASN 257 HD22 -0.53 0.05 -0.00 -0.04 7.74 7.22 2lkfA1 GLY 258 H -2.56 0.10 -0.01 -0.55 8.43 5.42 2lkfA1 GLY 258 HA2 -0.51 0.04 0.27 -0.51 4.01 3.31 2lkfA1 GLY 258 HA3 -1.07 0.25 0.90 -0.51 4.01 3.58 2lkfA1 PHE 259 H -1.36 -0.08 -0.02 -0.55 8.34 6.33 2lkfA1 PHE 259 HA -0.35 0.26 1.01 -0.75 4.62 4.79 2lkfA1 PHE 259 HB2 -0.26 -0.00 -0.02 -0.04 3.15 2.83 2lkfA1 PHE 259 HB3 -0.07 0.01 0.05 -0.04 3.06 3.01 2lkfA1 PHE 259 HD2 -0.21 0.02 -0.07 -0.04 7.28 6.98 2lkfA1 PHE 259 HE2 -0.11 0.01 -0.03 -0.04 7.38 7.21 2lkfA1 PHE 259 HZ -0.08 -0.01 -0.02 -0.04 7.32 7.16 2lkfA1 TYR 260 H -1.39 -0.06 0.23 -0.55 8.29 6.52 2lkfA1 TYR 260 HA -0.11 0.23 0.62 -0.75 4.56 4.54 2lkfA1 TYR 260 HB2 0.22 0.09 0.16 -0.04 3.06 3.48 2lkfA1 TYR 260 HB3 0.03 0.09 -0.08 -0.04 2.98 2.97 2lkfA1 TYR 260 HD2 -0.10 0.12 -0.34 -0.04 7.15 6.79 2lkfA1 TYR 260 HE2 -0.16 0.12 -0.06 -0.04 6.85 6.71 2lkfA1 TRP 261 H 0.59 0.47 0.31 -0.55 7.97 8.79 2lkfA1 TRP 261 HA 0.18 0.22 0.83 -0.75 4.62 5.10 2lkfA1 TRP 261 HB2 0.16 -0.01 0.12 -0.04 3.23 3.45 2lkfA1 TRP 261 HB3 0.08 -0.04 -0.06 -0.04 3.23 3.16 2lkfA1 TRP 261 HD1 0.24 -0.01 -0.29 -0.04 7.22 7.12 2lkfA1 TRP 261 HE1 -0.21 0.45 -0.13 -0.04 10.20 10.28 2lkfA1 TRP 261 HE3 0.02 -0.07 -0.26 -0.04 7.59 7.23 2lkfA1 TRP 261 HZ2 -0.46 0.33 -0.14 -0.04 7.44 7.14 2lkfA1 TRP 261 HZ3 -0.06 0.02 -0.30 -0.04 7.13 6.75 2lkfA1 TRP 261 HH2 -0.27 0.08 -0.07 -0.04 7.19 6.89 2lkfA1 ALA 262 H 0.29 0.32 0.31 -0.55 8.40 8.77 2lkfA1 ALA 262 HA 0.18 0.25 0.83 -0.75 4.34 4.84 2lkfA1 ALA 262 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 2lkfA1 GLY 263 H 0.02 0.60 0.24 -0.55 8.43 8.74 2lkfA1 GLY 263 HA2 -0.09 0.29 1.11 -0.51 4.01 4.81 2lkfA1 GLY 263 HA3 -0.04 0.18 0.38 -0.51 4.01 4.02 2lkfA1 ALA 264 H -0.20 0.67 0.45 -0.55 8.40 8.77 2lkfA1 ALA 264 HA 0.05 0.05 0.89 -0.75 4.34 4.58 2lkfA1 ALA 264 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 2lkfA1 ASN 265 H 0.04 0.24 0.22 -0.55 8.53 8.49 2lkfA1 ASN 265 HA 0.31 0.28 1.06 -0.75 4.76 5.65 2lkfA1 ASN 265 HB2 0.38 -0.07 -0.00 -0.04 2.88 3.15 2lkfA1 ASN 265 HB3 0.20 0.16 0.21 -0.04 2.79 3.31 2lkfA1 ASN 265 HD21 0.33 -0.11 -0.07 -0.04 7.03 7.15 2lkfA1 ASN 265 HD22 0.22 0.37 0.11 -0.04 7.74 8.40 2lkfA1 TYR 266 H 0.30 0.65 0.28 -0.55 8.29 8.97 2lkfA1 TYR 266 HA 0.12 0.14 0.88 -0.75 4.56 4.94 2lkfA1 TYR 266 HB2 -0.23 -0.06 0.29 -0.04 3.06 3.01 2lkfA1 TYR 266 HB3 0.19 0.04 0.06 -0.04 2.98 3.22 2lkfA1 TYR 266 HD2 0.03 0.11 0.00 -0.04 7.15 7.25 2lkfA1 TYR 266 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 2lkfA1 LYS 267 H 0.12 0.23 0.09 -0.55 8.42 8.30 2lkfA1 LYS 267 HA 0.06 -0.05 0.46 -0.75 4.32 4.05 2lkfA1 LYS 267 HB2 0.07 0.03 0.10 -0.04 1.87 2.03 2lkfA1 LYS 267 HB3 0.03 -0.00 -0.03 -0.04 1.79 1.74 2lkfA1 LYS 267 HG2 0.05 -0.06 -0.01 -0.04 1.46 1.40 2lkfA1 LYS 267 HG3 0.08 0.11 0.01 -0.04 1.46 1.62 2lkfA1 LYS 267 HD2 0.06 0.04 -0.16 -0.04 1.69 1.58 2lkfA1 LYS 267 HD3 0.04 0.01 -0.02 -0.04 1.68 1.68 2lkfA1 LYS 267 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2lkfA1 LYS 267 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 2lkfA1 ASN 268 H -0.01 0.08 0.07 -0.55 8.53 8.12 2lkfA1 ASN 268 HA 0.01 0.05 0.25 -0.75 4.76 4.30 2lkfA1 ASN 268 HB2 -0.01 -0.06 -0.11 -0.04 2.88 2.65 2lkfA1 ASN 268 HB3 0.03 0.17 -0.11 -0.04 2.79 2.84 2lkfA1 ASN 268 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 2lkfA1 ASN 268 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.67 2lkfA1 PHE 269 H 0.28 0.26 0.15 -0.55 8.34 8.48 2lkfA1 PHE 269 HA 0.08 0.09 0.46 -0.75 4.62 4.50 2lkfA1 PHE 269 HB2 0.17 0.10 0.10 -0.04 3.15 3.48 2lkfA1 PHE 269 HB3 0.27 0.03 -0.01 -0.04 3.06 3.30 2lkfA1 PHE 269 HD2 0.20 0.04 -0.03 -0.04 7.28 7.44 2lkfA1 PHE 269 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 2lkfA1 PHE 269 HZ -0.09 0.05 0.01 -0.04 7.32 7.25 2lkfA1 LYS 270 H 0.12 0.31 -0.23 -0.55 8.42 8.06 2lkfA1 LYS 270 HA -0.04 0.20 0.75 -0.75 4.32 4.47 2lkfA1 LYS 270 HB2 0.06 -0.06 -0.04 -0.04 1.87 1.78 2lkfA1 LYS 270 HB3 -0.12 0.03 0.00 -0.04 1.79 1.67 2lkfA1 LYS 270 HG2 -0.10 0.03 0.13 -0.04 1.46 1.48 2lkfA1 LYS 270 HG3 0.04 0.07 0.03 -0.04 1.46 1.56 2lkfA1 LYS 270 HD2 -0.92 -0.03 -0.08 -0.04 1.69 0.61 2lkfA1 LYS 270 HD3 -0.41 0.03 -0.04 -0.04 1.68 1.21 2lkfA1 LYS 270 HE2 -0.36 0.00 -0.04 -0.04 2.99 2.55 2lkfA1 LYS 270 HE3 -0.17 0.00 -0.02 -0.04 2.99 2.76 2lkfA1 THR 271 H -0.07 0.64 0.36 -0.55 8.28 8.66 2lkfA1 THR 271 HA -0.08 0.28 1.14 -0.75 4.39 4.98 2lkfA1 THR 271 HB -0.04 -0.15 0.10 -0.04 4.32 4.19 2lkfA1 THR 271 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 2lkfA1 ARG 272 H -0.10 0.52 0.37 -0.55 8.46 8.69 2lkfA1 ARG 272 HA -0.40 0.17 1.00 -0.75 4.34 4.35 2lkfA1 ARG 272 HB2 -0.24 0.02 0.16 -0.04 1.90 1.81 2lkfA1 ARG 272 HB3 -0.95 -0.02 0.04 -0.04 1.80 0.83 2lkfA1 ARG 272 HG2 -0.29 -0.05 -0.37 -0.04 1.67 0.92 2lkfA1 ARG 272 HG3 -0.40 0.04 -0.07 -0.04 1.67 1.19 2lkfA1 ARG 272 HD2 -1.36 -0.05 -0.01 -0.04 3.22 1.76 2lkfA1 ARG 272 HD3 -0.51 0.14 0.15 -0.04 3.22 2.96 2lkfA1 THR 273 H 0.21 0.81 0.42 -0.55 8.28 9.17 2lkfA1 THR 273 HA 0.21 0.26 1.25 -0.75 4.39 5.36 2lkfA1 THR 273 HB 0.14 -0.04 0.03 -0.04 4.32 4.41 2lkfA1 THR 273 HG23 0.10 0.00 -0.19 -0.04 1.22 1.10 2lkfA1 PHE 274 H 0.33 0.71 0.43 -0.55 8.34 9.26 2lkfA1 PHE 274 HA 0.08 0.14 0.99 -0.75 4.62 5.08 2lkfA1 PHE 274 HB2 0.16 -0.03 0.01 -0.04 3.15 3.25 2lkfA1 PHE 274 HB3 0.11 0.02 0.13 -0.04 3.06 3.27 2lkfA1 PHE 274 HD2 -0.07 0.01 -0.11 -0.04 7.28 7.06 2lkfA1 PHE 274 HE2 -0.07 -0.02 -0.26 -0.04 7.38 7.00 2lkfA1 PHE 274 HZ -0.05 -0.00 -0.22 -0.04 7.32 7.01 2lkfA1 LYS 275 H -0.56 0.35 0.19 -0.55 8.42 7.84 2lkfA1 LYS 275 HA -0.17 0.32 1.10 -0.75 4.32 4.81 2lkfA1 LYS 275 HB2 -0.05 -0.02 -0.19 -0.04 1.87 1.56 2lkfA1 LYS 275 HB3 -0.14 0.01 0.11 -0.04 1.79 1.72 2lkfA1 LYS 275 HG2 -0.10 0.07 -0.25 -0.04 1.46 1.14 2lkfA1 LYS 275 HG3 -0.03 -0.02 -0.17 -0.04 1.46 1.20 2lkfA1 LYS 275 HD2 -0.03 -0.01 -0.13 -0.04 1.69 1.48 2lkfA1 LYS 275 HD3 -0.07 -0.02 -0.14 -0.04 1.68 1.41 2lkfA1 LYS 275 HE2 -0.04 0.01 -0.18 -0.04 2.99 2.74 2lkfA1 LYS 275 HE3 -0.01 -0.01 -0.15 -0.04 2.99 2.77 2lkfA1 SER 276 H -0.16 0.53 0.32 -0.55 8.46 8.60 2lkfA1 SER 276 HA -0.28 0.31 1.14 -0.75 4.49 4.91 2lkfA1 SER 276 HB2 -0.19 -0.03 0.01 -0.04 3.95 3.70 2lkfA1 SER 276 HB3 -0.23 -0.02 -0.10 -0.04 3.93 3.54 2lkfA1 THR 277 H -0.28 0.22 0.25 -0.55 8.28 7.92 2lkfA1 THR 277 HA -0.01 0.30 1.15 -0.75 4.39 5.07 2lkfA1 THR 277 HB -0.12 -0.08 0.14 -0.04 4.32 4.22 2lkfA1 THR 277 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 2lkfA1 TYR 278 H 0.14 0.71 0.41 -0.55 8.29 9.01 2lkfA1 TYR 278 HA -0.03 0.28 1.18 -0.75 4.56 5.23 2lkfA1 TYR 278 HB2 0.04 -0.00 -0.03 -0.04 3.06 3.03 2lkfA1 TYR 278 HB3 -0.12 -0.00 -0.10 -0.04 2.98 2.72 2lkfA1 TYR 278 HD2 -0.00 0.01 -0.34 -0.04 7.15 6.77 2lkfA1 TYR 278 HE2 0.02 0.01 -0.22 -0.04 6.85 6.61 2lkfA1 GLU 279 H 0.05 0.56 0.37 -0.55 8.60 9.03 2lkfA1 GLU 279 HA 0.03 0.28 0.97 -0.75 4.29 4.82 2lkfA1 GLU 279 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 2lkfA1 GLU 279 HB3 -0.01 -0.09 0.20 -0.04 1.99 2.06 2lkfA1 GLU 279 HG2 0.01 0.03 -0.18 -0.04 2.34 2.16 2lkfA1 GLU 279 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2lkfA1 ILE 280 H 0.01 0.54 0.12 -0.55 8.25 8.38 2lkfA1 ILE 280 HA -0.19 0.17 0.77 -0.75 4.18 4.18 2lkfA1 ILE 280 HB -0.16 -0.04 0.00 -0.04 1.89 1.65 2lkfA1 ILE 280 HG12 -0.19 0.02 -0.22 -0.04 1.49 1.07 2lkfA1 ILE 280 HG13 -0.02 -0.06 -0.34 -0.04 1.21 0.75 2lkfA1 ILE 280 HG23 -0.78 0.00 -0.29 -0.04 0.93 -0.19 2lkfA1 ILE 280 HD13 0.04 0.00 -0.25 -0.04 0.88 0.64 2lkfA1 ASP 281 H -0.17 1.01 0.26 -0.55 8.40 8.95 2lkfA1 ASP 281 HA -0.01 0.10 0.74 -0.75 4.63 4.71 2lkfA1 ASP 281 HB2 -0.09 0.08 0.02 -0.04 2.71 2.67 2lkfA1 ASP 281 HB3 -0.20 -0.13 0.22 -0.04 2.70 2.55 2lkfA1 TRP 282 H 0.31 0.66 0.21 -0.55 7.97 8.60 2lkfA1 TRP 282 HA -0.05 0.05 0.30 -0.75 4.62 4.17 2lkfA1 TRP 282 HB2 0.05 0.16 0.10 -0.04 3.23 3.51 2lkfA1 TRP 282 HB3 0.22 -0.03 0.03 -0.04 3.23 3.41 2lkfA1 TRP 282 HD1 -0.17 0.17 -0.11 -0.04 7.22 7.08 2lkfA1 TRP 282 HE1 -0.14 -0.05 -0.19 -0.04 10.20 9.78 2lkfA1 TRP 282 HE3 0.32 -0.00 -0.10 -0.04 7.59 7.77 2lkfA1 TRP 282 HZ2 0.01 0.00 -0.20 -0.04 7.44 7.20 2lkfA1 TRP 282 HZ3 0.17 0.01 -0.44 -0.04 7.13 6.83 2lkfA1 TRP 282 HH2 0.07 0.01 -0.38 -0.04 7.19 6.85 2lkfA1 GLU 283 H -0.04 0.02 -0.26 -0.55 8.60 7.77 2lkfA1 GLU 283 HA -0.16 0.24 0.80 -0.75 4.29 4.42 2lkfA1 GLU 283 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 2lkfA1 GLU 283 HB3 -0.09 -0.05 0.03 -0.04 1.99 1.83 2lkfA1 GLU 283 HG2 -0.12 0.04 -0.14 -0.04 2.34 2.08 2lkfA1 GLU 283 HG3 -0.04 0.04 0.01 -0.04 2.34 2.30 2lkfA1 ASN 284 H -0.30 0.01 -0.08 -0.55 8.53 7.61 2lkfA1 ASN 284 HA -0.40 0.22 0.67 -0.75 4.76 4.50 2lkfA1 ASN 284 HB2 -0.19 -0.04 -0.01 -0.04 2.88 2.59 2lkfA1 ASN 284 HB3 -0.17 0.05 0.09 -0.04 2.79 2.72 2lkfA1 ASN 284 HD21 -0.07 0.00 -0.04 -0.04 7.03 6.88 2lkfA1 ASN 284 HD22 -0.09 0.03 -0.02 -0.04 7.74 7.62 2lkfA1 HIS 285 H -0.82 0.03 -0.52 -0.55 8.41 6.56 2lkfA1 HIS 285 HA -1.39 0.08 0.22 -0.75 4.63 2.79 2lkfA1 HIS 285 HB2 -0.59 0.05 0.00 -0.04 3.26 2.68 2lkfA1 HIS 285 HB3 -1.10 -0.04 0.04 -0.04 3.20 2.05 2lkfA1 HIS 285 HD2 -0.26 -0.02 -0.08 -0.04 6.97 6.57 2lkfA1 HIS 285 HE1 -0.48 -0.03 -0.05 -0.04 7.75 7.14 2lkfA1 LYS 286 H -0.38 0.23 0.04 -0.55 8.42 7.75 2lkfA1 LYS 286 HA -0.14 0.21 0.91 -0.75 4.32 4.54 2lkfA1 LYS 286 HB2 -0.15 -0.12 -0.09 -0.04 1.87 1.47 2lkfA1 LYS 286 HB3 -0.10 0.06 -0.02 -0.04 1.79 1.69 2lkfA1 LYS 286 HG2 -0.09 0.06 -0.05 -0.04 1.46 1.34 2lkfA1 LYS 286 HG3 -0.15 0.28 -0.30 -0.04 1.46 1.25 2lkfA1 LYS 286 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.58 2lkfA1 LYS 286 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.57 2lkfA1 LYS 286 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 2lkfA1 LYS 286 HE3 -0.09 0.02 -0.05 -0.04 2.99 2.83 2lkfA1 VAL 287 H -0.15 0.23 0.16 -0.55 8.24 7.93 2lkfA1 VAL 287 HA -0.18 0.40 1.14 -0.75 4.13 4.74 2lkfA1 VAL 287 HB -0.34 -0.03 -0.04 -0.04 2.12 1.66 2lkfA1 VAL 287 HG13 -1.17 -0.01 -0.22 -0.04 0.97 -0.48 2lkfA1 VAL 287 HG23 -0.43 -0.00 -0.09 -0.04 0.95 0.39 2lkfA1 LYS 288 H 0.02 0.38 0.33 -0.55 8.42 8.60 2lkfA1 LYS 288 HA 0.02 0.16 0.80 -0.75 4.32 4.55 2lkfA1 LYS 288 HB2 -0.03 0.05 -0.10 -0.04 1.87 1.75 2lkfA1 LYS 288 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.76 2lkfA1 LYS 288 HG2 -0.03 0.10 -0.21 -0.04 1.46 1.29 2lkfA1 LYS 288 HG3 -0.02 0.02 0.04 -0.04 1.46 1.47 2lkfA1 LYS 288 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2lkfA1 LYS 288 HD3 -0.02 -0.06 -0.08 -0.04 1.68 1.48 2lkfA1 LYS 288 HE2 -0.03 0.11 -0.08 -0.04 2.99 2.95 2lkfA1 LYS 288 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2lkfA1 LEU 289 H 0.00 0.19 0.12 -0.55 8.37 8.14 2lkfA1 LEU 289 HA -0.51 0.11 0.76 -0.75 4.35 3.96 2lkfA1 LEU 289 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.57 2lkfA1 LEU 289 HB3 -0.06 0.03 0.17 -0.04 1.64 1.74 2lkfA1 LEU 289 HG -0.15 0.02 -0.34 -0.04 1.64 1.13 2lkfA1 LEU 289 HD13 -0.43 0.01 -0.06 -0.04 0.93 0.41 2lkfA1 LEU 289 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2lkfA1 LEU 290 H -0.29 0.60 0.39 -0.55 8.37 8.53 2lkfA1 LEU 290 HA -0.09 0.17 0.75 -0.75 4.35 4.43 2lkfA1 LEU 290 HB2 -0.12 0.00 -0.00 -0.04 1.64 1.48 2lkfA1 LEU 290 HB3 -0.07 0.00 -0.05 -0.04 1.64 1.48 2lkfA1 LEU 290 HG -0.07 -0.00 -0.17 -0.04 1.64 1.36 2lkfA1 LEU 290 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.71 2lkfA1 LEU 290 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 2lkfA1 ASP 291 H -0.21 0.14 0.18 -0.55 8.40 7.96 2lkfA1 ASP 291 HA -0.10 0.07 0.50 -0.75 4.63 4.35 2lkfA1 ASP 291 HB2 -0.07 0.22 -0.25 -0.04 2.71 2.56 2lkfA1 ASP 291 HB3 -0.09 -0.08 -0.10 -0.04 2.70 2.39 2lkfA1 THR 292 H -0.09 0.22 0.18 -0.55 8.28 8.04 2lkfA1 THR 292 HA -0.30 0.29 1.10 -0.75 4.39 4.72 2lkfA1 THR 292 HB -0.19 0.01 -0.01 -0.04 4.32 4.10 2lkfA1 THR 292 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.09 2lkfA1 LYS 293 H -0.32 0.76 0.31 -0.55 8.42 8.62 2lkfA1 LYS 293 HA -0.06 0.15 0.97 -0.75 4.32 4.62 2lkfA1 GLU 294 H 0.00 0.16 0.14 -0.55 8.60 8.36 2lkfA1 GLU 294 HA 0.15 0.21 0.95 -0.75 4.29 4.85 2lkfA1 GLU 294 HB2 -0.10 -0.01 0.21 -0.04 2.09 2.14 2lkfA1 GLU 294 HB3 -0.45 0.04 0.04 -0.04 1.99 1.59 2lkfA1 GLU 294 HG2 -0.13 0.01 0.09 -0.04 2.34 2.27 2lkfA1 GLU 294 HG3 0.16 -0.01 0.03 -0.04 2.34 2.48 2lkfA1 THR 295 H 0.33 0.74 0.42 -0.55 8.28 9.22 2lkfA1 THR 295 HA 0.16 0.17 0.80 -0.75 4.39 4.76 2lkfA1 THR 295 HB 0.07 0.00 0.07 -0.04 4.32 4.42 2lkfA1 THR 295 HG23 0.05 0.01 -0.31 -0.04 1.22 0.92 2lkfA1 GLU 296 H 0.10 0.27 0.20 -0.55 8.60 8.63 2lkfA1 GLU 296 HA -0.03 0.15 0.71 -0.75 4.29 4.37 2lkfA1 GLU 296 HB2 -0.10 0.15 0.15 -0.04 2.09 2.24 2lkfA1 GLU 296 HB3 -0.09 -0.02 -0.03 -0.04 1.99 1.82 2lkfA1 GLU 296 HG2 0.15 -0.08 -0.03 -0.04 2.34 2.34 2lkfA1 GLU 296 HG3 0.03 -0.00 -0.08 -0.04 2.34 2.25 2lkfA1 ASN 297 H -0.06 0.50 0.32 -0.55 8.53 8.75 2lkfA1 ASN 297 HA -0.03 0.16 0.85 -0.75 4.76 4.99 2lkfA1 ASN 297 HB2 -0.04 -0.06 0.09 -0.04 2.88 2.82 2lkfA1 ASN 297 HB3 -0.04 0.05 -0.01 -0.04 2.79 2.75 2lkfA1 ASN 297 HD21 0.00 0.01 -0.16 -0.04 7.03 6.84 2lkfA1 ASN 297 HD22 -0.01 -0.03 -0.12 -0.04 7.74 7.54 2lkfA1 ASN 298 H -0.06 0.24 0.11 -0.55 8.53 8.28 2lkfA1 ASN 298 HA -0.10 0.20 0.99 -0.75 4.76 5.10 2lkfA1 ASN 298 HB2 -0.05 -0.01 0.11 -0.04 2.88 2.89 2lkfA1 ASN 298 HB3 -0.06 0.02 0.01 -0.04 2.79 2.72 2lkfA1 ASN 298 HD21 -0.03 0.01 -0.14 -0.04 7.03 6.83 2lkfA1 ASN 298 HD22 -0.03 -0.01 -0.11 -0.04 7.74 7.55 2lkfA1 LYS 299 H -0.36 0.61 0.11 -0.55 8.42 8.22 2lkfA1 LYS 299 HA -0.26 0.12 0.40 -0.75 4.32 3.82 2lkfA1 LYS 299 HB2 -1.56 0.08 0.18 -0.04 1.87 0.53 2lkfA1 LYS 299 HB3 -0.71 -0.02 0.09 -0.04 1.79 1.10 2lkfA1 LYS 299 HG2 -0.19 -0.04 -0.05 -0.04 1.46 1.14 2lkfA1 LYS 299 HG3 -0.24 0.03 -0.04 -0.04 1.46 1.17 2lkfA1 LYS 299 HD2 -0.08 0.01 -0.05 -0.04 1.69 1.53 2lkfA1 LYS 299 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.50 2lkfA1 LYS 299 HE2 -0.03 -0.09 -0.03 -0.04 2.99 2.80 2lkfA1 LYS 299 HE3 -0.02 0.20 0.00 -0.04 2.99 3.13