============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 7 1.000 6.645 74.143 54.279 -99.200 -91.000 TRP 13 1.040 14.390 62.071 55.218 -99.200 -91.000 TRP6 13 1.020 14.007 60.063 53.995 -99.200 -91.000 PHE 21 1.000 18.778 47.361 55.730 -99.200 -91.000 HIS 22 0.900 13.882 50.924 61.797 -99.200 -91.000 PHE 44 1.000 4.400 71.833 50.789 -99.200 -91.000 PHE 52 1.000 16.573 56.560 50.325 -99.200 -91.000 TYR 53 0.840 22.492 60.248 56.604 -99.200 -91.000 PHE 54 1.000 26.849 55.886 57.456 -99.200 -91.000 PHE 65 1.000 14.492 54.418 46.125 -99.200 -91.000 PHE 69 1.000 9.351 57.660 51.382 -99.200 -91.000 PHE 73 1.000 9.677 59.074 57.093 -99.200 -91.000 TRP 83 1.040 6.766 62.338 51.936 -99.200 -91.000 TRP6 83 1.020 8.516 62.112 53.531 -99.200 -91.000 TYR 84 0.840 5.875 68.703 46.317 -99.200 -91.000 HIS 90 0.900 26.997 61.113 53.620 -99.200 -91.000 HIS 92 0.900 24.408 65.000 44.302 -99.200 -91.000 TYR 102 0.840 10.655 54.991 45.344 -99.200 -91.000 TRP 109 1.040 10.948 60.065 45.789 -99.200 -91.000 TRP6 109 1.020 12.045 59.930 47.892 -99.200 -91.000 PHE 111 1.000 15.530 64.336 44.059 -99.200 -91.000 PHE 115 1.000 19.148 72.967 38.642 -99.200 -91.000 TYR 116 0.840 12.038 69.882 42.798 -99.200 -91.000 HIS 119 0.900 2.386 79.343 41.946 -99.200 -91.000 PHE 120 1.000 3.577 73.846 47.130 -99.200 -91.000 PHE 132 1.000 12.013 79.768 42.922 -99.200 -91.000 PHE 146 1.000 28.413 60.642 59.278 -99.200 -91.000 TRP 166 1.040 16.146 77.074 37.128 -99.200 -91.000 TRP6 166 1.020 15.911 76.560 39.436 -99.200 -91.000 TYR 178 0.840 4.057 84.565 53.044 -99.200 -91.000 HIS 184 0.900 22.091 67.911 53.119 -99.200 -91.000 TYR 185 0.840 26.554 70.836 50.812 -99.200 -91.000 TRP 188 1.040 24.156 83.404 57.660 -99.200 -91.000 TRP6 188 1.020 26.448 83.943 57.515 -99.200 -91.000 HIS 193 0.900 29.282 68.958 58.190 -99.200 -91.000 HIS 197 0.900 33.958 81.446 51.765 -99.200 -91.000 TYR 210 0.840 16.495 89.238 42.855 -99.200 -91.000 TYR 215 0.840 19.272 77.747 52.103 -99.200 -91.000 HIS 219 0.900 26.215 68.934 55.177 -99.200 -91.000 HIS 221 0.900 23.683 64.749 60.439 -99.200 -91.000 TYR 225 0.840 14.143 81.693 62.657 -99.200 -91.000 TYR 234 0.840 19.623 82.803 56.661 -99.200 -91.000 PHE 242 1.000 22.761 59.415 61.277 -99.200 -91.000 HIS 249 0.900 32.138 75.270 61.844 -99.200 -91.000 TYR 257 0.840 23.297 87.169 60.663 -99.200 -91.000 PHE 260 1.000 15.266 75.934 68.731 -99.200 -91.000 HIS 261 0.900 22.407 74.153 69.091 -99.200 -91.000 TYR 262 0.840 16.455 69.950 71.599 -99.200 -91.000 PHE 271 1.000 8.212 67.049 63.193 -99.200 -91.000 TYR 273 0.840 2.578 72.055 61.272 -99.200 -91.000 TYR 285 0.840 12.998 75.388 64.250 -99.200 -91.000 PHE 294 1.000 12.718 79.844 68.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bq8X1 ALA 1 HA -0.01 -0.09 0.14 -0.75 4.34 3.62 2bq8X1 ALA 1 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 2bq8X1 THR 2 H -0.02 0.04 0.05 -0.55 8.28 7.80 2bq8X1 THR 2 HA -0.01 0.10 0.53 -0.75 4.39 4.25 2bq8X1 THR 2 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 2bq8X1 THR 2 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 2bq8X1 PRO 3 HA -0.01 0.07 0.47 -0.51 4.44 4.46 2bq8X1 PRO 3 HB2 0.00 -0.11 0.03 -0.04 2.28 2.17 2bq8X1 PRO 3 HB3 0.00 0.23 0.08 -0.04 2.02 2.30 2bq8X1 PRO 3 HG2 0.00 -0.03 0.11 -0.04 2.03 2.08 2bq8X1 PRO 3 HG3 0.00 0.09 0.12 -0.04 2.03 2.21 2bq8X1 PRO 3 HD2 -0.00 -0.06 0.25 -0.04 3.68 3.82 2bq8X1 PRO 3 HD3 -0.00 0.24 0.33 -0.04 3.65 4.17 2bq8X1 ALA 4 H -0.02 0.28 0.23 -0.55 8.40 8.34 2bq8X1 ALA 4 HA -0.06 0.22 0.84 -0.75 4.34 4.58 2bq8X1 ALA 4 HB3 -0.08 -0.02 -0.24 -0.04 1.41 1.03 2bq8X1 LEU 5 H -0.10 0.62 0.34 -0.55 8.37 8.69 2bq8X1 LEU 5 HA -0.06 0.14 0.89 -0.75 4.35 4.57 2bq8X1 LEU 5 HB2 -0.03 0.01 0.04 -0.04 1.64 1.61 2bq8X1 LEU 5 HB3 -0.06 -0.05 0.08 -0.04 1.64 1.56 2bq8X1 LEU 5 HG -0.04 0.01 -0.16 -0.04 1.64 1.40 2bq8X1 LEU 5 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2bq8X1 LEU 5 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.57 2bq8X1 ARG 6 H -0.16 0.17 0.16 -0.55 8.46 8.08 2bq8X1 ARG 6 HA -0.45 0.38 1.09 -0.75 4.34 4.61 2bq8X1 ARG 6 HB2 -0.13 -0.16 -0.02 -0.04 1.90 1.54 2bq8X1 ARG 6 HB3 -0.25 0.19 -0.02 -0.04 1.80 1.67 2bq8X1 ARG 6 HG2 -0.20 -0.00 -0.14 -0.04 1.67 1.29 2bq8X1 ARG 6 HG3 -0.13 -0.12 -0.54 -0.04 1.67 0.84 2bq8X1 ARG 6 HD2 -0.03 -0.04 -0.10 -0.04 3.22 3.01 2bq8X1 ARG 6 HD3 0.03 0.18 -0.16 -0.04 3.22 3.23 2bq8X1 PHE 7 H -0.85 0.70 0.40 -0.55 8.34 8.03 2bq8X1 PHE 7 HA -0.57 0.15 0.71 -0.75 4.62 4.16 2bq8X1 PHE 7 HB2 -1.03 0.10 -0.01 -0.04 3.15 2.17 2bq8X1 PHE 7 HB3 -2.03 -0.00 -0.14 -0.04 3.06 0.85 2bq8X1 PHE 7 HD2 -0.42 0.05 -0.47 -0.04 7.28 6.40 2bq8X1 PHE 7 HE2 -0.12 -0.02 -0.23 -0.04 7.38 6.98 2bq8X1 PHE 7 HZ -0.07 -0.01 -0.19 -0.04 7.32 7.01 2bq8X1 VAL 8 H -0.19 0.39 0.38 -0.55 8.24 8.27 2bq8X1 VAL 8 HA -0.02 0.30 1.10 -0.75 4.13 4.75 2bq8X1 VAL 8 HB -0.26 -0.01 0.20 -0.04 2.12 2.00 2bq8X1 VAL 8 HG13 -0.18 -0.02 -0.20 -0.04 0.97 0.53 2bq8X1 VAL 8 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 2bq8X1 ALA 9 H 0.02 0.72 0.33 -0.55 8.40 8.93 2bq8X1 ALA 9 HA 0.07 0.26 0.99 -0.75 4.34 4.91 2bq8X1 ALA 9 HB3 0.16 -0.01 0.01 -0.04 1.41 1.52 2bq8X1 VAL 10 H 0.04 0.73 0.32 -0.55 8.24 8.78 2bq8X1 VAL 10 HA 0.22 0.10 0.99 -0.75 4.13 4.69 2bq8X1 VAL 10 HB -0.01 0.03 -0.14 -0.04 2.12 1.96 2bq8X1 VAL 10 HG13 -0.25 0.00 -0.07 -0.04 0.97 0.61 2bq8X1 VAL 10 HG23 0.26 0.02 -0.06 -0.04 0.95 1.13 2bq8X1 GLY 11 H 0.31 0.16 0.19 -0.55 8.43 8.55 2bq8X1 GLY 11 HA2 0.36 -0.07 0.94 -0.51 4.01 4.73 2bq8X1 GLY 11 HA3 0.30 0.27 0.49 -0.51 4.01 4.56 2bq8X1 ASP 12 H 0.19 0.53 0.15 -0.55 8.40 8.72 2bq8X1 ASP 12 HA 0.11 0.09 0.48 -0.75 4.63 4.56 2bq8X1 ASP 12 HB2 0.33 0.15 -0.42 -0.04 2.71 2.72 2bq8X1 ASP 12 HB3 0.35 -0.00 0.13 -0.04 2.70 3.13 2bq8X1 TRP 13 H -0.41 0.09 -0.17 -0.55 7.97 6.94 2bq8X1 TRP 13 HA 0.10 0.12 0.40 -0.75 4.62 4.49 2bq8X1 TRP 13 HB2 0.34 0.10 0.06 -0.04 3.23 3.69 2bq8X1 TRP 13 HB3 0.22 -0.00 -0.14 -0.04 3.23 3.27 2bq8X1 TRP 13 HD1 0.14 -0.06 -0.43 -0.04 7.22 6.83 2bq8X1 TRP 13 HE1 0.10 -0.09 -0.08 -0.04 10.20 10.09 2bq8X1 TRP 13 HE3 0.32 0.00 -0.21 -0.04 7.59 7.66 2bq8X1 TRP 13 HZ2 0.02 -0.05 -0.08 -0.04 7.44 7.29 2bq8X1 TRP 13 HZ3 0.12 0.07 -0.23 -0.04 7.13 7.05 2bq8X1 TRP 13 HH2 -0.15 -0.05 -0.10 -0.04 7.19 6.85 2bq8X1 GLY 14 H -0.38 0.20 -0.30 -0.55 8.43 7.40 2bq8X1 GLY 14 HA2 -0.69 0.35 -0.11 -0.51 4.01 3.05 2bq8X1 GLY 14 HA3 -0.63 -0.27 -0.33 -0.51 4.01 2.27 2bq8X1 GLY 15 H 0.12 0.57 0.14 -0.55 8.43 8.71 2bq8X1 GLY 15 HA2 0.07 -0.15 0.33 -0.51 4.01 3.74 2bq8X1 GLY 15 HA3 0.15 0.30 0.45 -0.51 4.01 4.40 2bq8X1 VAL 16 H 0.12 0.43 0.06 -0.55 8.24 8.29 2bq8X1 VAL 16 HA -0.13 0.13 0.66 -0.75 4.13 4.04 2bq8X1 VAL 16 HB -0.04 -0.06 0.05 -0.04 2.12 2.03 2bq8X1 VAL 16 HG13 0.11 -0.01 -0.28 -0.04 0.97 0.75 2bq8X1 VAL 16 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.73 2bq8X1 PRO 17 HA 0.20 0.15 0.70 -0.51 4.44 4.99 2bq8X1 PRO 17 HB2 0.10 0.02 0.12 -0.04 2.28 2.48 2bq8X1 PRO 17 HB3 0.03 -0.02 0.21 -0.04 2.02 2.19 2bq8X1 PRO 17 HG2 0.05 0.06 -0.05 -0.04 2.03 2.05 2bq8X1 PRO 17 HG3 0.03 -0.04 0.04 -0.04 2.03 2.02 2bq8X1 PRO 17 HD2 -0.35 0.09 0.14 -0.04 3.68 3.51 2bq8X1 PRO 17 HD3 -0.75 0.11 -0.15 -0.04 3.65 2.81 2bq8X1 ASN 18 H -0.00 0.06 -0.32 -0.55 8.53 7.73 2bq8X1 ASN 18 HA -0.04 0.14 0.81 -0.75 4.76 4.91 2bq8X1 ASN 18 HB2 -0.06 -0.04 0.04 -0.04 2.88 2.77 2bq8X1 ASN 18 HB3 -0.09 0.14 -0.02 -0.04 2.79 2.77 2bq8X1 ASN 18 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 2bq8X1 ASN 18 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.71 2bq8X1 ALA 19 H -0.45 0.13 0.09 -0.55 8.40 7.63 2bq8X1 ALA 19 HA -1.93 0.01 0.32 -0.75 4.34 1.99 2bq8X1 ALA 19 HB3 -0.48 0.02 0.06 -0.04 1.41 0.98 2bq8X1 PRO 20 HA -0.42 0.01 0.29 -0.51 4.44 3.81 2bq8X1 PRO 20 HB2 -0.18 0.06 0.11 -0.04 2.28 2.23 2bq8X1 PRO 20 HB3 -0.11 0.02 0.09 -0.04 2.02 1.98 2bq8X1 PRO 20 HG2 -0.67 0.07 0.06 -0.04 2.03 1.45 2bq8X1 PRO 20 HG3 -0.22 0.02 0.08 -0.04 2.03 1.88 2bq8X1 PRO 20 HD2 -0.26 0.11 0.11 -0.04 3.68 3.59 2bq8X1 PRO 20 HD3 -0.20 0.10 0.39 -0.04 3.65 3.90 2bq8X1 PHE 21 H -0.42 0.66 0.21 -0.55 8.34 8.23 2bq8X1 PHE 21 HA -0.02 0.21 0.26 -0.75 4.62 4.32 2bq8X1 PHE 21 HB2 0.07 0.17 -0.06 -0.04 3.15 3.29 2bq8X1 PHE 21 HB3 0.05 -0.04 0.10 -0.04 3.06 3.13 2bq8X1 PHE 21 HD2 0.01 0.16 -0.26 -0.04 7.28 7.15 2bq8X1 PHE 21 HE2 0.00 0.10 -0.11 -0.04 7.38 7.33 2bq8X1 PHE 21 HZ -0.00 0.00 -0.04 -0.04 7.32 7.24 2bq8X1 HIS 22 H -0.30 0.20 -0.27 -0.55 8.41 7.49 2bq8X1 HIS 22 HA 0.09 0.05 0.70 -0.75 4.63 4.72 2bq8X1 HIS 22 HB2 0.03 -0.03 0.13 -0.04 3.26 3.36 2bq8X1 HIS 22 HB3 0.08 0.19 -0.03 -0.04 3.20 3.39 2bq8X1 HIS 22 HD2 0.01 -0.02 -0.60 -0.04 6.97 6.31 2bq8X1 HIS 22 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.67 2bq8X1 THR 23 H 0.14 0.13 0.22 -0.55 8.28 8.23 2bq8X1 THR 23 HA 0.05 0.25 0.91 -0.75 4.39 4.84 2bq8X1 THR 23 HB 0.08 -0.03 0.23 -0.04 4.32 4.56 2bq8X1 THR 23 HG23 0.04 0.04 -0.09 -0.04 1.22 1.17 2bq8X1 ALA 24 H 0.09 0.21 0.18 -0.55 8.40 8.33 2bq8X1 ALA 24 HA 0.10 0.11 0.56 -0.75 4.34 4.36 2bq8X1 ALA 24 HB3 0.07 0.04 0.11 -0.04 1.41 1.58 2bq8X1 ARG 25 H 0.08 0.05 -0.11 -0.55 8.46 7.93 2bq8X1 ARG 25 HA 0.09 0.10 0.57 -0.75 4.34 4.35 2bq8X1 ARG 25 HB2 0.07 0.07 0.10 -0.04 1.90 2.10 2bq8X1 ARG 25 HB3 0.10 0.13 -0.20 -0.04 1.80 1.79 2bq8X1 ARG 25 HG2 0.10 -0.04 -0.02 -0.04 1.67 1.68 2bq8X1 ARG 25 HG3 0.10 -0.13 0.01 -0.04 1.67 1.61 2bq8X1 ARG 25 HD2 0.15 0.02 -0.20 -0.04 3.22 3.14 2bq8X1 ARG 25 HD3 0.13 0.01 -0.56 -0.04 3.22 2.76 2bq8X1 GLU 26 H 0.07 -0.06 -0.02 -0.55 8.60 8.05 2bq8X1 GLU 26 HA 0.14 0.41 0.67 -0.75 4.29 4.76 2bq8X1 GLU 26 HB2 0.12 -0.11 0.31 -0.04 2.09 2.37 2bq8X1 GLU 26 HB3 0.10 -0.03 0.24 -0.04 1.99 2.26 2bq8X1 GLU 26 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 2bq8X1 GLU 26 HG3 0.40 0.08 0.22 -0.04 2.34 2.99 2bq8X1 MET 27 H 0.02 0.44 -0.09 -0.55 8.47 8.30 2bq8X1 MET 27 HA -0.20 0.07 0.51 -0.75 4.52 4.14 2bq8X1 MET 27 HB2 -0.03 -0.00 0.16 -0.04 2.15 2.24 2bq8X1 MET 27 HB3 -0.11 -0.01 0.01 -0.04 2.03 1.88 2bq8X1 MET 27 HG2 -0.36 -0.01 0.03 -0.04 2.63 2.24 2bq8X1 MET 27 HG3 -0.45 -0.03 -0.03 -0.04 2.56 2.02 2bq8X1 MET 27 HE3 -0.66 0.02 -0.08 -0.04 2.10 1.35 2bq8X1 ALA 28 H 0.02 0.55 -0.11 -0.55 8.40 8.32 2bq8X1 ALA 28 HA 0.01 0.01 0.50 -0.75 4.34 4.10 2bq8X1 ALA 28 HB3 0.06 0.03 0.09 -0.04 1.41 1.56 2bq8X1 ASN 29 H 0.08 0.71 -0.02 -0.55 8.53 8.75 2bq8X1 ASN 29 HA 0.14 -0.04 0.59 -0.75 4.76 4.70 2bq8X1 ASN 29 HB2 0.15 0.25 0.25 -0.04 2.88 3.49 2bq8X1 ASN 29 HB3 0.15 -0.09 -0.02 -0.04 2.79 2.78 2bq8X1 ASN 29 HD21 0.20 -0.08 -0.02 -0.04 7.03 7.09 2bq8X1 ASN 29 HD22 0.17 0.33 -0.09 -0.04 7.74 8.10 2bq8X1 ALA 30 H -0.08 0.68 -0.07 -0.55 8.40 8.38 2bq8X1 ALA 30 HA 0.10 -0.03 0.38 -0.75 4.34 4.04 2bq8X1 ALA 30 HB3 -0.54 0.04 0.06 -0.04 1.41 0.92 2bq8X1 LYS 31 H -0.06 0.56 -0.17 -0.55 8.42 8.20 2bq8X1 LYS 31 HA -0.04 -0.03 0.40 -0.75 4.32 3.90 2bq8X1 LYS 31 HB2 -0.04 -0.00 0.13 -0.04 1.87 1.92 2bq8X1 LYS 31 HB3 -0.01 0.13 0.24 -0.04 1.79 2.10 2bq8X1 LYS 31 HG2 -0.00 0.03 -0.19 -0.04 1.46 1.26 2bq8X1 LYS 31 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 2bq8X1 LYS 31 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2bq8X1 LYS 31 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2bq8X1 LYS 31 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 2bq8X1 LYS 31 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2bq8X1 GLU 32 H 0.02 0.70 -0.03 -0.55 8.60 8.76 2bq8X1 GLU 32 HA 0.04 -0.00 0.48 -0.75 4.29 4.06 2bq8X1 GLU 32 HB2 0.12 0.21 0.11 -0.04 2.09 2.49 2bq8X1 GLU 32 HB3 0.25 -0.00 0.08 -0.04 1.99 2.29 2bq8X1 GLU 32 HG2 0.23 0.04 -0.14 -0.04 2.34 2.43 2bq8X1 GLU 32 HG3 0.43 -0.05 -0.20 -0.04 2.34 2.48 2bq8X1 ILE 33 H -0.16 0.81 -0.14 -0.55 8.25 8.22 2bq8X1 ILE 33 HA -0.44 -0.01 0.45 -0.75 4.18 3.43 2bq8X1 ILE 33 HB -0.13 0.10 0.10 -0.04 1.89 1.92 2bq8X1 ILE 33 HG12 -1.62 -0.08 -0.07 -0.04 1.49 -0.32 2bq8X1 ILE 33 HG13 -0.93 0.15 0.00 -0.04 1.21 0.40 2bq8X1 ILE 33 HG23 -0.25 -0.02 -0.14 -0.04 0.93 0.47 2bq8X1 ILE 33 HD13 -0.26 -0.03 -0.16 -0.04 0.88 0.39 2bq8X1 ALA 34 H -0.04 0.60 -0.24 -0.55 8.40 8.17 2bq8X1 ALA 34 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 2bq8X1 ALA 34 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2bq8X1 ARG 35 H -0.02 0.52 -0.12 -0.55 8.46 8.29 2bq8X1 ARG 35 HA -0.02 0.00 0.45 -0.75 4.34 4.02 2bq8X1 ARG 35 HB2 0.00 0.10 0.15 -0.04 1.90 2.11 2bq8X1 ARG 35 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.67 2bq8X1 ARG 35 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 2bq8X1 ARG 35 HG3 -0.01 0.12 0.04 -0.04 1.67 1.79 2bq8X1 ARG 35 HD2 0.01 0.02 -0.06 -0.04 3.22 3.14 2bq8X1 ARG 35 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2bq8X1 THR 36 H -0.03 0.63 -0.19 -0.55 8.28 8.14 2bq8X1 THR 36 HA -0.14 -0.01 0.42 -0.75 4.39 3.90 2bq8X1 THR 36 HB -0.06 0.12 0.12 -0.04 4.32 4.46 2bq8X1 THR 36 HG23 -0.39 -0.01 -0.17 -0.04 1.22 0.61 2bq8X1 VAL 37 H -0.07 0.64 -0.15 -0.55 8.24 8.12 2bq8X1 VAL 37 HA -0.02 0.03 0.17 -0.75 4.13 3.55 2bq8X1 VAL 37 HB -0.03 0.03 0.02 -0.04 2.12 2.11 2bq8X1 VAL 37 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 2bq8X1 VAL 37 HG23 -0.07 0.03 -0.10 -0.04 0.95 0.77 2bq8X1 GLN 38 H -0.03 0.52 -0.23 -0.55 8.47 8.17 2bq8X1 GLN 38 HA -0.02 0.03 0.35 -0.75 4.36 3.97 2bq8X1 GLN 38 HB2 -0.02 0.10 0.16 -0.04 2.15 2.34 2bq8X1 GLN 38 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.91 2bq8X1 GLN 38 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.34 2bq8X1 GLN 38 HG3 -0.01 0.05 0.03 -0.04 2.39 2.42 2bq8X1 GLN 38 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 2bq8X1 GLN 38 HE22 -0.01 0.05 -0.01 -0.04 7.69 7.68 2bq8X1 ILE 39 H -0.06 0.39 -0.20 -0.55 8.25 7.83 2bq8X1 ILE 39 HA -0.03 0.25 1.06 -0.75 4.18 4.71 2bq8X1 ILE 39 HB -0.04 -0.05 0.06 -0.04 1.89 1.82 2bq8X1 ILE 39 HG12 -0.06 -0.06 -0.06 -0.04 1.49 1.27 2bq8X1 ILE 39 HG13 -0.09 0.06 -0.09 -0.04 1.21 1.04 2bq8X1 ILE 39 HG23 -0.03 0.06 -0.05 -0.04 0.93 0.86 2bq8X1 ILE 39 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.63 2bq8X1 LEU 40 H -0.11 0.53 0.10 -0.55 8.37 8.35 2bq8X1 LEU 40 HA -0.05 0.11 0.89 -0.75 4.35 4.55 2bq8X1 LEU 40 HB2 -0.40 0.14 0.07 -0.04 1.64 1.41 2bq8X1 LEU 40 HB3 -0.13 -0.05 0.06 -0.04 1.64 1.48 2bq8X1 LEU 40 HG -0.19 -0.06 -0.07 -0.04 1.64 1.28 2bq8X1 LEU 40 HD13 -0.42 -0.03 -0.05 -0.04 0.93 0.39 2bq8X1 LEU 40 HD23 -0.09 0.02 -0.07 -0.04 0.89 0.71 2bq8X1 GLY 41 H -0.03 0.22 -0.06 -0.55 8.43 8.01 2bq8X1 GLY 41 HA2 0.00 0.13 0.40 -0.51 4.01 4.03 2bq8X1 GLY 41 HA3 0.02 0.08 0.59 -0.51 4.01 4.18 2bq8X1 ALA 42 H -0.00 0.32 0.17 -0.55 8.40 8.34 2bq8X1 ALA 42 HA -0.07 0.06 0.34 -0.75 4.34 3.91 2bq8X1 ALA 42 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.28 2bq8X1 ASP 43 H -0.20 0.81 0.40 -0.55 8.40 8.86 2bq8X1 ASP 43 HA 0.03 0.14 0.90 -0.75 4.63 4.95 2bq8X1 ASP 43 HB2 -0.07 0.03 0.19 -0.04 2.71 2.82 2bq8X1 ASP 43 HB3 0.14 -0.01 0.16 -0.04 2.70 2.94 2bq8X1 PHE 44 H -0.37 0.27 0.29 -0.55 8.34 7.99 2bq8X1 PHE 44 HA -0.11 0.25 0.51 -0.75 4.62 4.52 2bq8X1 PHE 44 HB2 0.03 0.04 0.07 -0.04 3.15 3.25 2bq8X1 PHE 44 HB3 0.09 0.15 -0.07 -0.04 3.06 3.19 2bq8X1 PHE 44 HD2 -0.22 0.03 -0.35 -0.04 7.28 6.70 2bq8X1 PHE 44 HE2 -1.05 -0.03 -0.20 -0.04 7.38 6.06 2bq8X1 PHE 44 HZ -1.17 -0.02 -0.23 -0.04 7.32 5.86 2bq8X1 ILE 45 H -0.15 0.73 0.38 -0.55 8.25 8.66 2bq8X1 ILE 45 HA -0.31 0.14 0.97 -0.75 4.18 4.22 2bq8X1 ILE 45 HB -1.66 0.06 0.09 -0.04 1.89 0.34 2bq8X1 ILE 45 HG12 -0.51 -0.07 0.03 -0.04 1.49 0.90 2bq8X1 ILE 45 HG13 -0.45 0.01 -0.41 -0.04 1.21 0.32 2bq8X1 ILE 45 HG23 -1.45 -0.04 -0.18 -0.04 0.93 -0.78 2bq8X1 ILE 45 HD13 -0.64 0.02 -0.09 -0.04 0.88 0.13 2bq8X1 LEU 46 H -0.07 0.78 0.39 -0.55 8.37 8.93 2bq8X1 LEU 46 HA 0.04 0.31 1.20 -0.75 4.35 5.14 2bq8X1 LEU 46 HB2 0.10 -0.09 0.14 -0.04 1.64 1.74 2bq8X1 LEU 46 HB3 0.05 0.02 -0.11 -0.04 1.64 1.56 2bq8X1 LEU 46 HG 0.01 0.01 -0.17 -0.04 1.64 1.45 2bq8X1 LEU 46 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.63 2bq8X1 LEU 46 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 2bq8X1 SER 47 H 0.03 0.53 0.24 -0.55 8.46 8.71 2bq8X1 SER 47 HA 0.21 0.38 1.09 -0.75 4.49 5.41 2bq8X1 SER 47 HB2 0.52 0.08 0.03 -0.04 3.95 4.55 2bq8X1 SER 47 HB3 0.15 0.01 0.17 -0.04 3.93 4.22 2bq8X1 LEU 48 H 0.26 0.64 0.31 -0.55 8.37 9.03 2bq8X1 LEU 48 HA 0.11 0.19 0.53 -0.75 4.35 4.42 2bq8X1 LEU 48 HB2 0.21 -0.01 -0.08 -0.04 1.64 1.72 2bq8X1 LEU 48 HB3 0.14 -0.04 -0.09 -0.04 1.64 1.61 2bq8X1 LEU 48 HG 0.13 0.07 -0.31 -0.04 1.64 1.49 2bq8X1 LEU 48 HD13 0.12 0.03 -0.21 -0.04 0.93 0.83 2bq8X1 LEU 48 HD23 0.04 0.04 -0.31 -0.04 0.89 0.62 2bq8X1 GLY 49 H 0.15 0.10 -0.41 -0.55 8.43 7.72 2bq8X1 GLY 49 HA2 -0.06 0.23 0.29 -0.51 4.01 3.96 2bq8X1 GLY 49 HA3 -0.04 0.09 0.12 -0.51 4.01 3.67 2bq8X1 ASP 50 H -0.29 -0.20 0.24 -0.55 8.40 7.59 2bq8X1 ASP 50 HA -0.33 -0.12 0.33 -0.75 4.63 3.77 2bq8X1 ASP 50 HB2 0.06 0.24 0.33 -0.04 2.71 3.31 2bq8X1 ASP 50 HB3 -0.63 0.08 0.21 -0.04 2.70 2.33 2bq8X1 ASN 51 H -0.37 0.01 0.02 -0.55 8.53 7.64 2bq8X1 ASN 51 HA -1.99 0.14 0.35 -0.75 4.76 2.51 2bq8X1 ASN 51 HB2 -0.23 -0.04 -0.05 -0.04 2.88 2.52 2bq8X1 ASN 51 HB3 -0.69 0.16 -0.06 -0.04 2.79 2.16 2bq8X1 ASN 51 HD21 0.01 0.41 0.02 -0.04 7.03 7.43 2bq8X1 ASN 51 HD22 0.21 -0.05 -0.03 -0.04 7.74 7.84 2bq8X1 PHE 52 H -0.37 -0.06 -0.23 -0.55 8.34 7.13 2bq8X1 PHE 52 HA -0.28 0.40 0.59 -0.75 4.62 4.58 2bq8X1 PHE 52 HB2 -0.23 -0.25 -0.15 -0.04 3.15 2.48 2bq8X1 PHE 52 HB3 -0.21 0.17 -0.16 -0.04 3.06 2.82 2bq8X1 PHE 52 HD2 -0.20 -0.05 -0.21 -0.04 7.28 6.79 2bq8X1 PHE 52 HE2 -0.07 0.05 -0.23 -0.04 7.38 7.09 2bq8X1 PHE 52 HZ -0.41 0.06 -0.14 -0.04 7.32 6.79 2bq8X1 TYR 53 H 0.03 0.88 -0.01 -0.55 8.29 8.64 2bq8X1 TYR 53 HA 0.12 -0.05 0.61 -0.75 4.56 4.48 2bq8X1 TYR 53 HB2 -0.12 0.35 -0.24 -0.04 3.06 3.01 2bq8X1 TYR 53 HB3 -0.33 -0.03 -0.10 -0.04 2.98 2.49 2bq8X1 TYR 53 HD2 -0.00 0.07 -0.21 -0.04 7.15 6.96 2bq8X1 TYR 53 HE2 -0.04 0.00 -0.14 -0.04 6.85 6.63 2bq8X1 PHE 54 H 0.10 0.14 0.06 -0.55 8.34 8.08 2bq8X1 PHE 54 HA 0.44 -0.03 0.39 -0.75 4.62 4.66 2bq8X1 PHE 54 HB2 0.20 0.09 0.01 -0.04 3.15 3.41 2bq8X1 PHE 54 HB3 0.37 -0.03 0.13 -0.04 3.06 3.49 2bq8X1 PHE 54 HD2 0.17 -0.02 0.03 -0.04 7.28 7.42 2bq8X1 PHE 54 HE2 -0.20 0.03 -0.02 -0.04 7.38 7.16 2bq8X1 PHE 54 HZ -0.23 0.04 -0.01 -0.04 7.32 7.08 2bq8X1 THR 55 H 0.20 0.19 -0.23 -0.55 8.28 7.89 2bq8X1 THR 55 HA 0.22 0.21 0.90 -0.75 4.39 4.97 2bq8X1 THR 55 HB 0.10 0.14 -0.03 -0.04 4.32 4.48 2bq8X1 THR 55 HG23 0.21 -0.02 -0.21 -0.04 1.22 1.16 2bq8X1 GLY 56 H 0.12 0.29 -0.14 -0.55 8.43 8.16 2bq8X1 GLY 56 HA2 0.08 -0.08 0.23 -0.51 4.01 3.74 2bq8X1 GLY 56 HA3 0.02 0.04 0.36 -0.51 4.01 3.91 2bq8X1 VAL 57 H -0.14 0.18 0.21 -0.55 8.24 7.94 2bq8X1 VAL 57 HA -0.31 0.20 0.90 -0.75 4.13 4.16 2bq8X1 VAL 57 HB -0.54 -0.04 0.06 -0.04 2.12 1.56 2bq8X1 VAL 57 HG13 -1.63 -0.00 -0.20 -0.04 0.97 -0.90 2bq8X1 VAL 57 HG23 -0.40 0.01 -0.09 -0.04 0.95 0.43 2bq8X1 GLN 58 H -0.17 0.10 0.19 -0.55 8.47 8.04 2bq8X1 GLN 58 HA -0.06 0.15 0.62 -0.75 4.36 4.32 2bq8X1 GLN 58 HB2 -0.06 0.06 0.09 -0.04 2.15 2.20 2bq8X1 GLN 58 HB3 -0.07 -0.07 0.13 -0.04 2.02 1.98 2bq8X1 GLN 58 HG2 -0.03 -0.02 -0.17 -0.04 2.40 2.13 2bq8X1 GLN 58 HG3 -0.03 0.05 0.06 -0.04 2.39 2.43 2bq8X1 GLN 58 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 2bq8X1 GLN 58 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 2bq8X1 ASP 59 H -0.06 0.21 0.14 -0.55 8.40 8.14 2bq8X1 ASP 59 HA -0.00 0.12 0.55 -0.75 4.63 4.55 2bq8X1 ASP 59 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.75 2bq8X1 ASP 59 HB3 -0.02 0.25 -0.10 -0.04 2.70 2.78 2bq8X1 ILE 60 H -0.00 0.24 0.12 -0.55 8.25 8.05 2bq8X1 ILE 60 HA 0.01 0.13 0.40 -0.75 4.18 3.97 2bq8X1 ILE 60 HB -0.09 0.09 0.08 -0.04 1.89 1.93 2bq8X1 ILE 60 HG12 -0.04 -0.03 0.04 -0.04 1.49 1.42 2bq8X1 ILE 60 HG13 -0.03 -0.03 -0.13 -0.04 1.21 0.98 2bq8X1 ILE 60 HG23 -0.08 0.02 -0.04 -0.04 0.93 0.80 2bq8X1 ILE 60 HD13 -0.06 0.04 -0.06 -0.04 0.88 0.76 2bq8X1 ASN 61 H -0.00 0.00 -0.39 -0.55 8.53 7.60 2bq8X1 ASN 61 HA -0.00 0.25 0.69 -0.75 4.76 4.94 2bq8X1 ASN 61 HB2 -0.02 -0.06 -0.04 -0.04 2.88 2.72 2bq8X1 ASN 61 HB3 -0.02 0.02 0.08 -0.04 2.79 2.83 2bq8X1 ASN 61 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.99 2bq8X1 ASN 61 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 2bq8X1 ASP 62 H 0.07 0.34 -0.32 -0.55 8.40 7.94 2bq8X1 ASP 62 HA -0.10 0.06 0.39 -0.75 4.63 4.22 2bq8X1 ASP 62 HB2 -0.14 -0.09 0.25 -0.04 2.71 2.70 2bq8X1 ASP 62 HB3 -0.36 0.03 0.17 -0.04 2.70 2.50 2bq8X1 LYS 63 H -0.14 0.19 0.24 -0.55 8.42 8.16 2bq8X1 LYS 63 HA -0.07 0.14 0.34 -0.75 4.32 3.98 2bq8X1 LYS 63 HB2 -0.15 0.03 0.11 -0.04 1.87 1.81 2bq8X1 LYS 63 HB3 -0.11 0.09 0.16 -0.04 1.79 1.88 2bq8X1 LYS 63 HG2 -0.24 -0.06 0.09 -0.04 1.46 1.21 2bq8X1 LYS 63 HG3 -0.49 0.01 -0.21 -0.04 1.46 0.73 2bq8X1 LYS 63 HD2 -0.51 0.02 -0.05 -0.04 1.69 1.11 2bq8X1 LYS 63 HD3 -0.13 0.03 0.02 -0.04 1.68 1.57 2bq8X1 LYS 63 HE2 -0.11 -0.02 0.03 -0.04 2.99 2.84 2bq8X1 LYS 63 HE3 -0.22 0.02 -0.01 -0.04 2.99 2.74 2bq8X1 ARG 64 H -0.33 0.01 -0.51 -0.55 8.46 7.08 2bq8X1 ARG 64 HA -0.23 0.09 0.31 -0.75 4.34 3.76 2bq8X1 ARG 64 HB2 -0.61 -0.06 -0.01 -0.04 1.90 1.19 2bq8X1 ARG 64 HB3 -0.17 0.08 -0.03 -0.04 1.80 1.64 2bq8X1 ARG 64 HG2 -0.35 -0.11 -0.01 -0.04 1.67 1.16 2bq8X1 ARG 64 HG3 -0.21 0.09 -0.03 -0.04 1.67 1.48 2bq8X1 ARG 64 HD2 -0.52 -0.05 -0.05 -0.04 3.22 2.56 2bq8X1 ARG 64 HD3 -0.26 0.04 -0.01 -0.04 3.22 2.94 2bq8X1 PHE 65 H -0.43 0.32 -0.23 -0.55 8.34 7.45 2bq8X1 PHE 65 HA -0.19 0.04 0.39 -0.75 4.62 4.11 2bq8X1 PHE 65 HB2 -0.32 0.17 0.04 -0.04 3.15 3.00 2bq8X1 PHE 65 HB3 -0.52 0.04 -0.07 -0.04 3.06 2.47 2bq8X1 PHE 65 HD2 -0.87 0.09 -0.00 -0.04 7.28 6.45 2bq8X1 PHE 65 HE2 -0.69 0.04 -0.10 -0.04 7.38 6.58 2bq8X1 PHE 65 HZ -0.37 -0.08 -0.42 -0.04 7.32 6.41 2bq8X1 GLN 66 H 0.05 0.23 -0.28 -0.55 8.47 7.93 2bq8X1 GLN 66 HA 0.11 0.05 0.51 -0.75 4.36 4.28 2bq8X1 GLN 66 HB2 0.05 -0.01 0.07 -0.04 2.15 2.22 2bq8X1 GLN 66 HB3 0.02 0.12 0.15 -0.04 2.02 2.27 2bq8X1 GLN 66 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.36 2bq8X1 GLN 66 HG3 0.05 0.01 -0.21 -0.04 2.39 2.20 2bq8X1 GLN 66 HE21 0.02 0.05 -0.07 -0.04 6.97 6.93 2bq8X1 GLN 66 HE22 0.03 0.01 -0.08 -0.04 7.69 7.62 2bq8X1 GLU 67 H 0.02 0.44 0.02 -0.55 8.60 8.54 2bq8X1 GLU 67 HA 0.14 0.07 0.20 -0.75 4.29 3.94 2bq8X1 GLU 67 HB2 -0.07 -0.07 0.04 -0.04 2.09 1.95 2bq8X1 GLU 67 HB3 0.37 0.15 -0.04 -0.04 1.99 2.43 2bq8X1 GLU 67 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 2bq8X1 GLU 67 HG3 0.06 -0.05 -0.06 -0.04 2.34 2.24 2bq8X1 THR 68 H 0.19 0.41 0.05 -0.55 8.28 8.37 2bq8X1 THR 68 HA 0.29 0.17 0.67 -0.75 4.39 4.76 2bq8X1 THR 68 HB 0.47 0.05 0.05 -0.04 4.32 4.84 2bq8X1 THR 68 HG23 0.28 0.00 -0.16 -0.04 1.22 1.30 2bq8X1 PHE 69 H 0.42 0.20 -0.23 -0.55 8.34 8.17 2bq8X1 PHE 69 HA 0.38 0.20 1.00 -0.75 4.62 5.44 2bq8X1 PHE 69 HB2 0.47 -0.08 -0.03 -0.04 3.15 3.46 2bq8X1 PHE 69 HB3 0.21 0.19 0.23 -0.04 3.06 3.64 2bq8X1 PHE 69 HD2 -0.27 -0.01 -0.03 -0.04 7.28 6.92 2bq8X1 PHE 69 HE2 -1.53 -0.01 -0.08 -0.04 7.38 5.72 2bq8X1 PHE 69 HZ -1.08 0.08 -0.10 -0.04 7.32 6.18 2bq8X1 GLU 70 H 0.21 0.60 0.25 -0.55 8.60 9.11 2bq8X1 GLU 70 HA -0.33 0.09 0.18 -0.75 4.29 3.47 2bq8X1 GLU 70 HB2 0.06 0.00 0.17 -0.04 2.09 2.28 2bq8X1 GLU 70 HB3 -0.00 0.00 0.00 -0.04 1.99 1.95 2bq8X1 GLU 70 HG2 0.29 0.13 0.03 -0.04 2.34 2.75 2bq8X1 GLU 70 HG3 0.16 -0.06 -0.05 -0.04 2.34 2.35 2bq8X1 ASP 71 H 0.03 0.66 -0.11 -0.55 8.40 8.44 2bq8X1 ASP 71 HA -0.03 0.00 0.29 -0.75 4.63 4.13 2bq8X1 ASP 71 HB2 0.06 0.20 0.09 -0.04 2.71 3.01 2bq8X1 ASP 71 HB3 0.01 -0.05 -0.04 -0.04 2.70 2.58 2bq8X1 VAL 72 H -0.10 0.16 -0.62 -0.55 8.24 7.14 2bq8X1 VAL 72 HA -0.28 0.05 0.51 -0.75 4.13 3.66 2bq8X1 VAL 72 HB -0.31 0.15 -0.00 -0.04 2.12 1.93 2bq8X1 VAL 72 HG13 -0.80 -0.04 -0.16 -0.04 0.97 -0.08 2bq8X1 VAL 72 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.81 2bq8X1 PHE 73 H -0.26 0.58 -0.06 -0.55 8.34 8.05 2bq8X1 PHE 73 HA -0.10 0.03 0.63 -0.75 4.62 4.42 2bq8X1 PHE 73 HB2 -0.77 0.06 0.10 -0.04 3.15 2.50 2bq8X1 PHE 73 HB3 -0.05 -0.00 0.07 -0.04 3.06 3.04 2bq8X1 PHE 73 HD2 -0.17 0.07 0.05 -0.04 7.28 7.19 2bq8X1 PHE 73 HE2 -0.09 0.02 -0.04 -0.04 7.38 7.22 2bq8X1 PHE 73 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.21 2bq8X1 SER 74 H -0.11 0.30 -0.43 -0.55 8.46 7.68 2bq8X1 SER 74 HA -0.07 0.21 0.55 -0.75 4.49 4.42 2bq8X1 SER 74 HB2 -0.05 -0.12 0.00 -0.04 3.95 3.74 2bq8X1 SER 74 HB3 -0.08 0.28 -0.09 -0.04 3.93 4.00 2bq8X1 ASP 75 H -0.02 0.07 -0.06 -0.55 8.40 7.84 2bq8X1 ASP 75 HA -0.01 0.05 0.47 -0.75 4.63 4.38 2bq8X1 ASP 75 HB2 -0.01 0.09 0.11 -0.04 2.71 2.86 2bq8X1 ASP 75 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 2bq8X1 ARG 76 H 0.00 0.13 0.18 -0.55 8.46 8.23 2bq8X1 ARG 76 HA 0.02 0.15 0.34 -0.75 4.34 4.09 2bq8X1 ARG 76 HB2 0.01 -0.04 0.15 -0.04 1.90 1.98 2bq8X1 ARG 76 HB3 0.01 0.04 0.02 -0.04 1.80 1.84 2bq8X1 ARG 76 HG2 0.01 0.03 0.07 -0.04 1.67 1.74 2bq8X1 ARG 76 HG3 0.00 0.03 0.09 -0.04 1.67 1.76 2bq8X1 ARG 76 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2bq8X1 ARG 76 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2bq8X1 SER 77 H 0.02 0.04 -0.34 -0.55 8.46 7.63 2bq8X1 SER 77 HA 0.03 0.14 0.40 -0.75 4.49 4.30 2bq8X1 SER 77 HB2 0.01 -0.00 -0.05 -0.04 3.95 3.87 2bq8X1 SER 77 HB3 0.01 0.09 -0.04 -0.04 3.93 3.95 2bq8X1 LEU 78 H 0.06 0.32 -0.27 -0.55 8.37 7.94 2bq8X1 LEU 78 HA 0.12 0.14 0.61 -0.75 4.35 4.47 2bq8X1 LEU 78 HB2 0.16 0.16 -0.19 -0.04 1.64 1.73 2bq8X1 LEU 78 HB3 0.36 0.00 -0.00 -0.04 1.64 1.96 2bq8X1 LEU 78 HG 0.07 -0.12 -0.08 -0.04 1.64 1.47 2bq8X1 LEU 78 HD13 0.26 0.01 -0.03 -0.04 0.93 1.12 2bq8X1 LEU 78 HD23 0.03 0.00 -0.26 -0.04 0.89 0.62 2bq8X1 ARG 79 H 0.08 0.16 -0.45 -0.55 8.46 7.69 2bq8X1 ARG 79 HA 0.11 0.13 0.68 -0.75 4.34 4.51 2bq8X1 ARG 79 HB2 0.04 0.12 0.06 -0.04 1.90 2.08 2bq8X1 ARG 79 HB3 0.04 -0.09 0.02 -0.04 1.80 1.73 2bq8X1 ARG 79 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 2bq8X1 ARG 79 HG3 0.01 0.16 -0.24 -0.04 1.67 1.57 2bq8X1 ARG 79 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.17 2bq8X1 ARG 79 HD3 0.00 -0.05 -0.08 -0.04 3.22 3.05 2bq8X1 LYS 80 H 0.07 0.13 -0.25 -0.55 8.42 7.82 2bq8X1 LYS 80 HA 0.06 0.09 0.59 -0.75 4.32 4.31 2bq8X1 LYS 80 HB2 0.04 0.04 0.05 -0.04 1.87 1.96 2bq8X1 LYS 80 HB3 0.04 -0.03 0.12 -0.04 1.79 1.88 2bq8X1 LYS 80 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.36 2bq8X1 LYS 80 HG3 0.03 0.31 0.04 -0.04 1.46 1.80 2bq8X1 LYS 80 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 2bq8X1 LYS 80 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 2bq8X1 LYS 80 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2bq8X1 LYS 80 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2bq8X1 VAL 81 H 0.13 0.09 -0.65 -0.55 8.24 7.26 2bq8X1 VAL 81 HA 0.07 0.23 0.76 -0.75 4.13 4.44 2bq8X1 VAL 81 HB 0.03 0.04 -0.09 -0.04 2.12 2.05 2bq8X1 VAL 81 HG13 0.01 -0.05 -0.13 -0.04 0.97 0.76 2bq8X1 VAL 81 HG23 -0.02 0.02 -0.35 -0.04 0.95 0.56 2bq8X1 PRO 82 HA 0.12 0.11 0.72 -0.51 4.44 4.87 2bq8X1 PRO 82 HB2 -0.49 -0.01 -0.02 -0.04 2.28 1.72 2bq8X1 PRO 82 HB3 -0.04 0.04 0.12 -0.04 2.02 2.09 2bq8X1 PRO 82 HG2 0.15 -0.03 0.21 -0.04 2.03 2.32 2bq8X1 PRO 82 HG3 0.13 0.00 0.13 -0.04 2.03 2.25 2bq8X1 PRO 82 HD2 0.10 0.30 0.32 -0.04 3.68 4.37 2bq8X1 PRO 82 HD3 0.09 0.15 0.15 -0.04 3.65 4.00 2bq8X1 TRP 83 H 0.19 0.87 0.42 -0.55 7.97 8.90 2bq8X1 TRP 83 HA -0.16 0.21 1.03 -0.75 4.62 4.95 2bq8X1 TRP 83 HB2 -0.15 -0.02 0.12 -0.04 3.23 3.14 2bq8X1 TRP 83 HB3 -0.32 -0.12 -0.06 -0.04 3.23 2.69 2bq8X1 TRP 83 HD1 0.03 0.18 -0.19 -0.04 7.22 7.20 2bq8X1 TRP 83 HE1 -0.02 0.31 0.01 -0.04 10.20 10.46 2bq8X1 TRP 83 HE3 -0.35 -0.08 -0.13 -0.04 7.59 6.99 2bq8X1 TRP 83 HZ2 -0.52 0.01 -0.05 -0.04 7.44 6.85 2bq8X1 TRP 83 HZ3 -1.31 -0.11 -0.11 -0.04 7.13 5.56 2bq8X1 TRP 83 HH2 -2.40 -0.03 -0.07 -0.04 7.19 4.64 2bq8X1 TYR 84 H 0.02 0.68 0.40 -0.55 8.29 8.83 2bq8X1 TYR 84 HA -0.04 0.34 1.09 -0.75 4.56 5.20 2bq8X1 TYR 84 HB2 -0.02 -0.07 0.11 -0.04 3.06 3.05 2bq8X1 TYR 84 HB3 0.12 0.00 0.04 -0.04 2.98 3.10 2bq8X1 TYR 84 HD2 -0.08 -0.01 -0.04 -0.04 7.15 6.98 2bq8X1 TYR 84 HE2 -0.11 0.01 -0.06 -0.04 6.85 6.65 2bq8X1 VAL 85 H -0.11 0.65 0.34 -0.55 8.24 8.57 2bq8X1 VAL 85 HA -0.20 0.08 0.90 -0.75 4.13 4.16 2bq8X1 VAL 85 HB -0.87 0.07 -0.06 -0.04 2.12 1.22 2bq8X1 VAL 85 HG13 -0.48 -0.05 -0.10 -0.04 0.97 0.30 2bq8X1 VAL 85 HG23 -1.08 0.00 -0.26 -0.04 0.95 -0.43 2bq8X1 LEU 86 H -0.21 0.29 0.24 -0.55 8.37 8.14 2bq8X1 LEU 86 HA -0.55 0.22 0.43 -0.75 4.35 3.70 2bq8X1 LEU 86 HB2 0.02 0.00 0.18 -0.04 1.64 1.80 2bq8X1 LEU 86 HB3 -0.07 0.13 0.03 -0.04 1.64 1.69 2bq8X1 LEU 86 HG -0.03 0.22 -0.02 -0.04 1.64 1.77 2bq8X1 LEU 86 HD13 0.06 -0.07 -0.45 -0.04 0.93 0.42 2bq8X1 LEU 86 HD23 -0.00 0.03 -0.15 -0.04 0.89 0.73 2bq8X1 ALA 87 H 0.15 0.28 0.19 -0.55 8.40 8.47 2bq8X1 ALA 87 HA 0.06 0.03 0.84 -0.75 4.34 4.52 2bq8X1 ALA 87 HB3 0.29 0.03 0.04 -0.04 1.41 1.73 2bq8X1 GLY 88 H -0.11 -0.15 0.31 -0.55 8.43 7.94 2bq8X1 GLY 88 HA2 -0.34 0.30 0.91 -0.51 4.01 4.37 2bq8X1 GLY 88 HA3 -0.84 0.04 0.45 -0.51 4.01 3.15 2bq8X1 ASN 89 H 0.08 0.30 0.18 -0.55 8.53 8.54 2bq8X1 ASN 89 HA 0.06 0.10 0.37 -0.75 4.76 4.54 2bq8X1 ASN 89 HB2 0.23 0.05 0.16 -0.04 2.88 3.28 2bq8X1 ASN 89 HB3 0.17 0.09 0.15 -0.04 2.79 3.15 2bq8X1 ASN 89 HD21 -0.12 0.07 -0.19 -0.04 7.03 6.75 2bq8X1 ASN 89 HD22 -0.43 -0.04 -0.18 -0.04 7.74 7.05 2bq8X1 HIS 90 H 0.21 0.05 -0.10 -0.55 8.41 8.02 2bq8X1 HIS 90 HA 0.17 0.25 0.47 -0.75 4.63 4.77 2bq8X1 HIS 90 HB2 0.01 -0.12 0.05 -0.04 3.26 3.16 2bq8X1 HIS 90 HB3 0.20 0.08 -0.08 -0.04 3.20 3.36 2bq8X1 HIS 90 HD2 0.37 -0.02 0.13 -0.04 6.97 7.40 2bq8X1 HIS 90 HE1 0.43 0.05 0.08 -0.04 7.75 8.27 2bq8X1 ASP 91 H 0.04 -0.07 -0.27 -0.55 8.40 7.56 2bq8X1 ASP 91 HA 0.05 0.06 0.46 -0.75 4.63 4.44 2bq8X1 ASP 91 HB2 0.05 0.16 0.14 -0.04 2.71 3.02 2bq8X1 ASP 91 HB3 0.06 0.11 0.02 -0.04 2.70 2.85 2bq8X1 HIS 92 H 0.18 0.24 -0.30 -0.55 8.41 7.99 2bq8X1 HIS 92 HA 0.03 0.04 0.35 -0.75 4.63 4.30 2bq8X1 HIS 92 HB2 0.01 0.03 0.09 -0.04 3.26 3.36 2bq8X1 HIS 92 HB3 0.02 0.03 0.03 -0.04 3.20 3.24 2bq8X1 HIS 92 HD2 0.00 0.18 -0.16 -0.04 6.97 6.95 2bq8X1 HIS 92 HE1 0.05 0.04 -0.03 -0.04 7.75 7.76 2bq8X1 LEU 93 H 0.09 0.15 -0.44 -0.55 8.37 7.61 2bq8X1 LEU 93 HA 0.06 0.09 0.71 -0.75 4.35 4.46 2bq8X1 LEU 93 HB2 0.11 0.07 0.17 -0.04 1.64 1.95 2bq8X1 LEU 93 HB3 0.09 -0.02 0.15 -0.04 1.64 1.82 2bq8X1 LEU 93 HG -0.04 0.07 -0.00 -0.04 1.64 1.63 2bq8X1 LEU 93 HD13 0.05 0.02 0.05 -0.04 0.93 1.00 2bq8X1 LEU 93 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2bq8X1 GLY 94 H 0.03 0.16 -0.56 -0.55 8.43 7.52 2bq8X1 GLY 94 HA2 0.01 0.15 0.75 -0.51 4.01 4.41 2bq8X1 GLY 94 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 2bq8X1 ASN 95 H -0.05 0.67 0.28 -0.55 8.53 8.89 2bq8X1 ASN 95 HA -0.04 0.14 0.93 -0.75 4.76 5.03 2bq8X1 ASN 95 HB2 -0.04 0.08 0.12 -0.04 2.88 3.01 2bq8X1 ASN 95 HB3 -0.03 -0.18 0.07 -0.04 2.79 2.61 2bq8X1 ASN 95 HD21 -0.02 -0.09 0.10 -0.04 7.03 6.98 2bq8X1 ASN 95 HD22 -0.03 1.17 0.44 -0.04 7.74 9.28 2bq8X1 VAL 96 H -0.10 0.28 0.12 -0.55 8.24 7.98 2bq8X1 VAL 96 HA -0.08 0.06 0.47 -0.75 4.13 3.83 2bq8X1 VAL 96 HB -0.21 0.04 0.07 -0.04 2.12 1.97 2bq8X1 VAL 96 HG13 -0.19 0.01 -0.14 -0.04 0.97 0.60 2bq8X1 VAL 96 HG23 -0.61 0.02 -0.19 -0.04 0.95 0.13 2bq8X1 SER 97 H -0.09 0.13 -0.04 -0.55 8.46 7.92 2bq8X1 SER 97 HA -0.12 0.12 0.43 -0.75 4.49 4.16 2bq8X1 SER 97 HB2 -0.05 -0.03 0.05 -0.04 3.95 3.88 2bq8X1 SER 97 HB3 -0.05 0.06 -0.12 -0.04 3.93 3.79 2bq8X1 ALA 98 H -0.03 0.20 -0.55 -0.55 8.40 7.47 2bq8X1 ALA 98 HA 0.01 0.03 0.31 -0.75 4.34 3.93 2bq8X1 ALA 98 HB3 0.04 0.07 -0.18 -0.04 1.41 1.30 2bq8X1 GLN 99 H 0.06 0.24 -0.21 -0.55 8.47 8.01 2bq8X1 GLN 99 HA 0.40 0.04 0.31 -0.75 4.36 4.35 2bq8X1 GLN 99 HB2 0.22 0.09 0.04 -0.04 2.15 2.47 2bq8X1 GLN 99 HB3 0.95 0.02 -0.06 -0.04 2.02 2.89 2bq8X1 GLN 99 HG2 0.22 0.00 -0.07 -0.04 2.40 2.50 2bq8X1 GLN 99 HG3 0.13 0.07 0.04 -0.04 2.39 2.59 2bq8X1 GLN 99 HE21 0.23 -0.23 -0.00 -0.04 6.97 6.93 2bq8X1 GLN 99 HE22 0.11 0.03 -0.00 -0.04 7.69 7.79 2bq8X1 ILE 100 H -0.17 0.38 -0.22 -0.55 8.25 7.69 2bq8X1 ILE 100 HA -0.12 0.29 0.55 -0.75 4.18 4.15 2bq8X1 ILE 100 HB -0.19 -0.05 0.12 -0.04 1.89 1.73 2bq8X1 ILE 100 HG12 -0.68 0.13 -0.29 -0.04 1.49 0.61 2bq8X1 ILE 100 HG13 -1.00 -0.07 -0.16 -0.04 1.21 -0.05 2bq8X1 ILE 100 HG23 -0.12 0.04 -0.15 -0.04 0.93 0.65 2bq8X1 ILE 100 HD13 -0.28 -0.05 -0.18 -0.04 0.88 0.33 2bq8X1 ALA 101 H -0.03 0.63 -0.04 -0.55 8.40 8.41 2bq8X1 ALA 101 HA -0.03 0.06 0.36 -0.75 4.34 3.97 2bq8X1 ALA 101 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.40 2bq8X1 TYR 102 H 0.05 0.41 -0.38 -0.55 8.29 7.81 2bq8X1 TYR 102 HA -0.38 -0.03 0.42 -0.75 4.56 3.82 2bq8X1 TYR 102 HB2 -0.82 0.01 0.08 -0.04 3.06 2.28 2bq8X1 TYR 102 HB3 -0.74 0.16 0.03 -0.04 2.98 2.39 2bq8X1 TYR 102 HD2 -1.47 0.03 -0.03 -0.04 7.15 5.64 2bq8X1 TYR 102 HE2 -0.42 0.03 -0.03 -0.04 6.85 6.40 2bq8X1 SER 103 H 0.23 0.46 -0.41 -0.55 8.46 8.19 2bq8X1 SER 103 HA 0.26 0.31 0.57 -0.75 4.49 4.87 2bq8X1 SER 103 HB2 0.08 0.05 0.03 -0.04 3.95 4.06 2bq8X1 SER 103 HB3 0.10 -0.02 0.10 -0.04 3.93 4.08 2bq8X1 LYS 104 H -0.06 0.56 -0.25 -0.55 8.42 8.11 2bq8X1 LYS 104 HA -0.05 0.13 0.63 -0.75 4.32 4.27 2bq8X1 LYS 104 HB2 -0.09 0.00 -0.01 -0.04 1.87 1.73 2bq8X1 LYS 104 HB3 -0.06 -0.07 0.12 -0.04 1.79 1.73 2bq8X1 LYS 104 HG2 -0.04 0.09 0.11 -0.04 1.46 1.58 2bq8X1 LYS 104 HG3 -0.05 -0.11 0.05 -0.04 1.46 1.31 2bq8X1 LYS 104 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 2bq8X1 LYS 104 HD3 -0.03 0.04 -0.13 -0.04 1.68 1.52 2bq8X1 LYS 104 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2bq8X1 LYS 104 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 2bq8X1 ILE 105 H -0.30 0.36 -0.26 -0.55 8.25 7.50 2bq8X1 ILE 105 HA -0.20 0.11 0.79 -0.75 4.18 4.13 2bq8X1 ILE 105 HB -0.80 0.07 0.19 -0.04 1.89 1.31 2bq8X1 ILE 105 HG12 -0.17 -0.03 -0.03 -0.04 1.49 1.22 2bq8X1 ILE 105 HG13 -0.19 -0.00 -0.27 -0.04 1.21 0.71 2bq8X1 ILE 105 HG23 -0.31 -0.02 -0.07 -0.04 0.93 0.48 2bq8X1 ILE 105 HD13 -0.19 -0.02 -0.04 -0.04 0.88 0.58 2bq8X1 SER 106 H -0.50 0.54 0.20 -0.55 8.46 8.15 2bq8X1 SER 106 HA -0.16 0.06 0.69 -0.75 4.49 4.33 2bq8X1 SER 106 HB2 -0.42 -0.03 0.04 -0.04 3.95 3.50 2bq8X1 SER 106 HB3 -0.36 0.14 0.14 -0.04 3.93 3.81 2bq8X1 LYS 107 H -0.01 0.11 0.15 -0.55 8.42 8.11 2bq8X1 LYS 107 HA 0.01 0.17 0.48 -0.75 4.32 4.23 2bq8X1 LYS 107 HB2 0.03 -0.02 0.13 -0.04 1.87 1.97 2bq8X1 LYS 107 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 2bq8X1 LYS 107 HG2 -0.00 0.04 -0.00 -0.04 1.46 1.45 2bq8X1 LYS 107 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2bq8X1 LYS 107 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2bq8X1 LYS 107 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2bq8X1 LYS 107 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 2bq8X1 LYS 107 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2bq8X1 ARG 108 H 0.10 0.02 -0.03 -0.55 8.46 8.00 2bq8X1 ARG 108 HA 0.11 0.12 0.37 -0.75 4.34 4.18 2bq8X1 ARG 108 HB2 0.31 0.16 0.10 -0.04 1.90 2.43 2bq8X1 ARG 108 HB3 0.16 0.16 0.04 -0.04 1.80 2.12 2bq8X1 ARG 108 HG2 0.17 -0.13 0.05 -0.04 1.67 1.72 2bq8X1 ARG 108 HG3 0.27 -0.07 -0.20 -0.04 1.67 1.63 2bq8X1 ARG 108 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 2bq8X1 ARG 108 HD3 0.16 0.12 0.15 -0.04 3.22 3.61 2bq8X1 TRP 109 H 0.27 0.05 -0.40 -0.55 7.97 7.34 2bq8X1 TRP 109 HA 0.04 0.02 0.48 -0.75 4.62 4.40 2bq8X1 TRP 109 HB2 0.02 -0.06 -0.01 -0.04 3.23 3.13 2bq8X1 TRP 109 HB3 -0.00 0.09 0.03 -0.04 3.23 3.31 2bq8X1 TRP 109 HD1 0.15 -0.01 -0.35 -0.04 7.22 6.97 2bq8X1 TRP 109 HE1 0.41 0.32 -0.07 -0.04 10.20 10.82 2bq8X1 TRP 109 HE3 -1.24 0.07 -0.09 -0.04 7.59 6.28 2bq8X1 TRP 109 HZ2 0.44 -0.13 -0.11 -0.04 7.44 7.60 2bq8X1 TRP 109 HZ3 -0.91 0.02 -0.09 -0.04 7.13 6.11 2bq8X1 TRP 109 HH2 0.18 -0.12 -0.11 -0.04 7.19 7.10 2bq8X1 ASN 110 H -0.22 0.51 0.32 -0.55 8.53 8.59 2bq8X1 ASN 110 HA 0.05 0.17 1.01 -0.75 4.76 5.24 2bq8X1 ASN 110 HB2 -0.11 0.09 0.33 -0.04 2.88 3.15 2bq8X1 ASN 110 HB3 0.08 -0.09 0.07 -0.04 2.79 2.81 2bq8X1 ASN 110 HD21 -0.08 0.01 -0.04 -0.04 7.03 6.88 2bq8X1 ASN 110 HD22 -0.33 0.22 0.09 -0.04 7.74 7.68 2bq8X1 PHE 111 H 0.14 0.27 -0.09 -0.55 8.34 8.11 2bq8X1 PHE 111 HA -0.16 0.20 0.73 -0.75 4.62 4.63 2bq8X1 PHE 111 HB2 -0.24 -0.04 -0.30 -0.04 3.15 2.52 2bq8X1 PHE 111 HB3 0.25 0.11 0.05 -0.04 3.06 3.42 2bq8X1 PHE 111 HD2 0.24 0.07 -0.21 -0.04 7.28 7.34 2bq8X1 PHE 111 HE2 0.17 -0.02 -0.18 -0.04 7.38 7.30 2bq8X1 PHE 111 HZ 0.09 -0.19 -0.15 -0.04 7.32 7.04 2bq8X1 PRO 112 HA -0.08 0.11 0.42 -0.51 4.44 4.39 2bq8X1 PRO 112 HB2 -0.17 0.01 -0.01 -0.04 2.28 2.07 2bq8X1 PRO 112 HB3 -0.15 0.05 0.08 -0.04 2.02 1.96 2bq8X1 PRO 112 HG2 -0.83 0.02 -0.02 -0.04 2.03 1.17 2bq8X1 PRO 112 HG3 -0.52 0.07 0.01 -0.04 2.03 1.55 2bq8X1 PRO 112 HD2 -1.23 0.18 0.07 -0.04 3.68 2.65 2bq8X1 PRO 112 HD3 -0.35 0.11 -0.14 -0.04 3.65 3.24 2bq8X1 SER 113 H -0.06 0.38 -0.12 -0.55 8.46 8.11 2bq8X1 SER 113 HA -0.15 0.04 0.32 -0.75 4.49 3.94 2bq8X1 SER 113 HB2 -0.26 -0.08 0.16 -0.04 3.95 3.73 2bq8X1 SER 113 HB3 -0.16 0.17 0.05 -0.04 3.93 3.95 2bq8X1 PRO 114 HA 0.40 0.01 0.34 -0.51 4.44 4.68 2bq8X1 PRO 114 HB2 0.15 0.04 -0.00 -0.04 2.28 2.43 2bq8X1 PRO 114 HB3 0.21 -0.10 0.07 -0.04 2.02 2.15 2bq8X1 PRO 114 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 2bq8X1 PRO 114 HG3 -0.05 -0.02 0.03 -0.04 2.03 1.95 2bq8X1 PRO 114 HD2 -0.33 0.15 0.18 -0.04 3.68 3.64 2bq8X1 PRO 114 HD3 -0.16 0.15 0.19 -0.04 3.65 3.78 2bq8X1 PHE 115 H -0.47 0.20 -0.10 -0.55 8.34 7.42 2bq8X1 PHE 115 HA 0.01 0.32 0.53 -0.75 4.62 4.72 2bq8X1 PHE 115 HB2 -0.29 0.16 0.17 -0.04 3.15 3.15 2bq8X1 PHE 115 HB3 -0.07 -0.27 0.13 -0.04 3.06 2.81 2bq8X1 PHE 115 HD2 -1.28 -0.02 -0.16 -0.04 7.28 5.79 2bq8X1 PHE 115 HE2 -0.61 0.01 -0.03 -0.04 7.38 6.70 2bq8X1 PHE 115 HZ -0.21 0.01 -0.07 -0.04 7.32 7.00 2bq8X1 TYR 116 H 0.06 0.58 0.32 -0.55 8.29 8.69 2bq8X1 TYR 116 HA 0.14 0.06 0.59 -0.75 4.56 4.60 2bq8X1 TYR 116 HB2 0.06 0.05 0.07 -0.04 3.06 3.20 2bq8X1 TYR 116 HB3 -0.04 0.08 -0.16 -0.04 2.98 2.82 2bq8X1 TYR 116 HD2 0.02 0.05 -0.44 -0.04 7.15 6.74 2bq8X1 TYR 116 HE2 0.01 0.07 -0.04 -0.04 6.85 6.84 2bq8X1 ARG 117 H 0.43 0.17 0.19 -0.55 8.46 8.69 2bq8X1 ARG 117 HA 0.03 0.16 0.94 -0.75 4.34 4.71 2bq8X1 ARG 117 HB2 0.46 -0.01 0.02 -0.04 1.90 2.33 2bq8X1 ARG 117 HB3 0.26 -0.03 0.12 -0.04 1.80 2.11 2bq8X1 ARG 117 HG2 -0.11 -0.02 -0.43 -0.04 1.67 1.07 2bq8X1 ARG 117 HG3 -0.44 0.04 -0.07 -0.04 1.67 1.16 2bq8X1 ARG 117 HD2 0.26 0.02 -0.05 -0.04 3.22 3.41 2bq8X1 ARG 117 HD3 0.10 -0.03 -0.06 -0.04 3.22 3.19 2bq8X1 LEU 118 H -0.38 0.68 0.39 -0.55 8.37 8.51 2bq8X1 LEU 118 HA -0.34 0.18 0.96 -0.75 4.35 4.39 2bq8X1 LEU 118 HB2 -0.40 -0.04 0.13 -0.04 1.64 1.29 2bq8X1 LEU 118 HB3 -0.96 0.03 -0.01 -0.04 1.64 0.66 2bq8X1 LEU 118 HG -0.16 -0.04 -0.27 -0.04 1.64 1.13 2bq8X1 LEU 118 HD13 -0.42 -0.01 -0.10 -0.04 0.93 0.35 2bq8X1 LEU 118 HD23 -0.50 0.03 -0.02 -0.04 0.89 0.36 2bq8X1 HIS 119 H -0.53 0.25 0.16 -0.55 8.41 7.75 2bq8X1 HIS 119 HA -0.33 0.27 1.06 -0.75 4.63 4.88 2bq8X1 HIS 119 HB2 -0.20 -0.01 -0.08 -0.04 3.26 2.92 2bq8X1 HIS 119 HB3 -0.24 -0.02 0.08 -0.04 3.20 2.98 2bq8X1 HIS 119 HD2 -0.11 -0.04 -0.36 -0.04 6.97 6.41 2bq8X1 HIS 119 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.60 2bq8X1 PHE 120 H -0.42 0.73 0.38 -0.55 8.34 8.47 2bq8X1 PHE 120 HA -0.11 0.18 0.95 -0.75 4.62 4.89 2bq8X1 PHE 120 HB2 -0.14 -0.04 -0.03 -0.04 3.15 2.90 2bq8X1 PHE 120 HB3 -0.05 0.06 -0.03 -0.04 3.06 3.00 2bq8X1 PHE 120 HD2 -0.19 0.04 -0.12 -0.04 7.28 6.97 2bq8X1 PHE 120 HE2 -0.55 0.01 -0.14 -0.04 7.38 6.66 2bq8X1 PHE 120 HZ -1.55 -0.00 -0.13 -0.04 7.32 5.60 2bq8X1 LYS 121 H 0.12 0.23 0.14 -0.55 8.42 8.36 2bq8X1 LYS 121 HA 0.01 0.20 0.87 -0.75 4.32 4.65 2bq8X1 LYS 121 HB2 0.09 -0.04 -0.10 -0.04 1.87 1.78 2bq8X1 LYS 121 HB3 0.08 -0.04 0.04 -0.04 1.79 1.82 2bq8X1 LYS 121 HG2 0.06 -0.06 -0.10 -0.04 1.46 1.32 2bq8X1 LYS 121 HG3 0.05 0.20 -0.27 -0.04 1.46 1.40 2bq8X1 LYS 121 HD2 0.05 -0.08 -0.38 -0.04 1.69 1.23 2bq8X1 LYS 121 HD3 0.06 -0.01 -0.37 -0.04 1.68 1.31 2bq8X1 LYS 121 HE2 0.14 -0.05 -0.11 -0.04 2.99 2.93 2bq8X1 LYS 121 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 2bq8X1 ILE 122 H 0.04 0.72 0.16 -0.55 8.25 8.61 2bq8X1 ILE 122 HA 0.03 0.09 0.56 -0.75 4.18 4.10 2bq8X1 ILE 122 HB 0.03 -0.09 0.05 -0.04 1.89 1.84 2bq8X1 ILE 122 HG12 -0.03 -0.06 -0.05 -0.04 1.49 1.31 2bq8X1 ILE 122 HG13 0.01 -0.03 -0.13 -0.04 1.21 1.02 2bq8X1 ILE 122 HG23 0.00 0.04 -0.38 -0.04 0.93 0.55 2bq8X1 ILE 122 HD13 -0.02 -0.03 -0.24 -0.04 0.88 0.56 2bq8X1 PRO 123 HA 0.03 -0.02 0.34 -0.51 4.44 4.29 2bq8X1 PRO 123 HB2 0.02 0.03 0.08 -0.04 2.28 2.36 2bq8X1 PRO 123 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 2bq8X1 PRO 123 HG2 0.03 0.05 0.14 -0.04 2.03 2.21 2bq8X1 PRO 123 HG3 0.05 0.06 0.15 -0.04 2.03 2.25 2bq8X1 PRO 123 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 2bq8X1 PRO 123 HD3 0.03 0.16 0.32 -0.04 3.65 4.12 2bq8X1 GLN 124 H 0.02 0.11 0.19 -0.55 8.47 8.25 2bq8X1 GLN 124 HA 0.02 -0.03 0.36 -0.75 4.36 3.96 2bq8X1 GLN 124 HB2 0.01 0.21 0.14 -0.04 2.15 2.48 2bq8X1 GLN 124 HB3 0.01 -0.04 0.20 -0.04 2.02 2.15 2bq8X1 GLN 124 HG2 0.02 -0.13 -0.39 -0.04 2.40 1.86 2bq8X1 GLN 124 HG3 0.01 0.06 -0.09 -0.04 2.39 2.32 2bq8X1 GLN 124 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 2bq8X1 GLN 124 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2bq8X1 THR 125 H 0.03 0.39 -0.17 -0.55 8.28 7.98 2bq8X1 THR 125 HA 0.02 0.15 0.66 -0.75 4.39 4.46 2bq8X1 THR 125 HB 0.03 -0.12 0.19 -0.04 4.32 4.38 2bq8X1 THR 125 HG23 0.02 0.08 -0.25 -0.04 1.22 1.03 2bq8X1 ASN 126 H 0.03 0.15 0.12 -0.55 8.53 8.28 2bq8X1 ASN 126 HA 0.04 0.22 0.87 -0.75 4.76 5.14 2bq8X1 ASN 126 HB2 0.03 0.02 0.18 -0.04 2.88 3.07 2bq8X1 ASN 126 HB3 0.03 -0.00 0.05 -0.04 2.79 2.83 2bq8X1 ASN 126 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 2bq8X1 ASN 126 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 2bq8X1 VAL 127 H 0.04 0.09 -0.20 -0.55 8.24 7.62 2bq8X1 VAL 127 HA 0.06 0.10 0.48 -0.75 4.13 4.02 2bq8X1 VAL 127 HB 0.07 -0.02 0.06 -0.04 2.12 2.19 2bq8X1 VAL 127 HG13 0.20 0.03 -0.16 -0.04 0.97 1.00 2bq8X1 VAL 127 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 2bq8X1 SER 128 H 0.06 0.12 0.33 -0.55 8.46 8.42 2bq8X1 SER 128 HA -0.03 0.24 1.11 -0.75 4.49 5.05 2bq8X1 SER 128 HB2 -0.25 0.03 0.08 -0.04 3.95 3.77 2bq8X1 SER 128 HB3 0.03 0.04 0.01 -0.04 3.93 3.97 2bq8X1 VAL 129 H -0.17 0.77 0.35 -0.55 8.24 8.64 2bq8X1 VAL 129 HA 0.07 0.28 0.97 -0.75 4.13 4.69 2bq8X1 VAL 129 HB 0.10 -0.08 -0.01 -0.04 2.12 2.10 2bq8X1 VAL 129 HG13 0.06 -0.00 -0.27 -0.04 0.97 0.72 2bq8X1 VAL 129 HG23 0.02 -0.00 -0.30 -0.04 0.95 0.63 2bq8X1 ALA 130 H -0.01 0.63 0.37 -0.55 8.40 8.84 2bq8X1 ALA 130 HA -0.26 0.32 1.17 -0.75 4.34 4.82 2bq8X1 ALA 130 HB3 -0.26 -0.02 0.13 -0.04 1.41 1.22 2bq8X1 ILE 131 H -0.40 0.63 0.29 -0.55 8.25 8.22 2bq8X1 ILE 131 HA -0.14 0.32 0.89 -0.75 4.18 4.49 2bq8X1 ILE 131 HB -0.19 -0.05 0.01 -0.04 1.89 1.61 2bq8X1 ILE 131 HG12 -0.06 0.05 -0.19 -0.04 1.49 1.25 2bq8X1 ILE 131 HG13 -0.01 -0.03 -0.52 -0.04 1.21 0.60 2bq8X1 ILE 131 HG23 -0.10 -0.02 -0.35 -0.04 0.93 0.42 2bq8X1 ILE 131 HD13 -0.28 -0.01 -0.22 -0.04 0.88 0.34 2bq8X1 PHE 132 H 0.03 0.66 0.30 -0.55 8.34 8.78 2bq8X1 PHE 132 HA 0.04 0.17 1.05 -0.75 4.62 5.14 2bq8X1 PHE 132 HB2 0.03 -0.02 0.18 -0.04 3.15 3.29 2bq8X1 PHE 132 HB3 0.11 -0.01 -0.01 -0.04 3.06 3.11 2bq8X1 PHE 132 HD2 -0.07 0.04 -0.07 -0.04 7.28 7.14 2bq8X1 PHE 132 HE2 -0.14 0.03 -0.08 -0.04 7.38 7.15 2bq8X1 PHE 132 HZ -0.13 0.07 -0.08 -0.04 7.32 7.14 2bq8X1 MET 133 H -0.06 0.65 0.34 -0.55 8.47 8.86 2bq8X1 MET 133 HA -0.04 0.12 0.72 -0.75 4.52 4.57 2bq8X1 MET 133 HB2 -1.08 -0.04 0.14 -0.04 2.15 1.12 2bq8X1 MET 133 HB3 -0.37 0.01 -0.05 -0.04 2.03 1.57 2bq8X1 MET 133 HG2 -0.37 0.02 -0.19 -0.04 2.63 2.04 2bq8X1 MET 133 HG3 -0.71 0.03 -0.14 -0.04 2.56 1.69 2bq8X1 MET 133 HE3 -0.03 0.00 -0.36 -0.04 2.10 1.68 2bq8X1 LEU 134 H 0.08 0.53 0.43 -0.55 8.37 8.87 2bq8X1 LEU 134 HA 0.19 0.14 0.80 -0.75 4.35 4.72 2bq8X1 LEU 134 HB2 0.15 -0.09 0.09 -0.04 1.64 1.75 2bq8X1 LEU 134 HB3 0.10 -0.10 -0.08 -0.04 1.64 1.52 2bq8X1 LEU 134 HG 0.23 0.22 -0.08 -0.04 1.64 1.97 2bq8X1 LEU 134 HD13 0.15 -0.01 -0.15 -0.04 0.93 0.87 2bq8X1 LEU 134 HD23 0.28 0.01 -0.26 -0.04 0.89 0.89 2bq8X1 ASP 135 H 0.12 0.21 0.09 -0.55 8.40 8.28 2bq8X1 ASP 135 HA 0.11 0.17 1.08 -0.75 4.63 5.23 2bq8X1 ASP 135 HB2 0.29 0.33 -0.02 -0.04 2.71 3.26 2bq8X1 ASP 135 HB3 0.20 -0.02 0.16 -0.04 2.70 3.00 2bq8X1 THR 136 H -0.07 0.21 0.10 -0.55 8.28 7.96 2bq8X1 THR 136 HA -0.04 0.19 0.39 -0.75 4.39 4.17 2bq8X1 THR 136 HB -0.03 0.12 0.06 -0.04 4.32 4.43 2bq8X1 THR 136 HG23 0.08 0.08 -0.05 -0.04 1.22 1.29 2bq8X1 VAL 137 H -0.27 0.07 -0.20 -0.55 8.24 7.29 2bq8X1 VAL 137 HA -0.13 0.37 0.52 -0.75 4.13 4.14 2bq8X1 VAL 137 HB -0.85 -0.02 -0.04 -0.04 2.12 1.17 2bq8X1 VAL 137 HG13 -0.33 0.03 -0.24 -0.04 0.97 0.38 2bq8X1 VAL 137 HG23 -0.24 0.02 -0.24 -0.04 0.95 0.45 2bq8X1 THR 138 H -0.13 0.12 -0.19 -0.55 8.28 7.53 2bq8X1 THR 138 HA -0.05 0.02 0.37 -0.75 4.39 3.98 2bq8X1 THR 138 HB 0.04 0.01 0.01 -0.04 4.32 4.34 2bq8X1 THR 138 HG23 0.08 -0.02 -0.01 -0.04 1.22 1.23 2bq8X1 LEU 139 H -0.04 0.08 -0.50 -0.55 8.37 7.36 2bq8X1 LEU 139 HA -0.03 0.08 0.53 -0.75 4.35 4.18 2bq8X1 LEU 139 HB2 -0.05 0.07 0.06 -0.04 1.64 1.68 2bq8X1 LEU 139 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.67 2bq8X1 LEU 139 HG -0.02 0.03 -0.16 -0.04 1.64 1.45 2bq8X1 LEU 139 HD13 -0.06 0.00 -0.00 -0.04 0.93 0.83 2bq8X1 LEU 139 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 2bq8X1 CYS 140 H 0.03 0.38 -0.14 -0.55 8.50 8.22 2bq8X1 CYS 140 HA 0.03 0.21 0.67 -0.75 4.58 4.74 2bq8X1 CYS 140 HB2 0.27 0.10 0.04 -0.04 2.97 3.34 2bq8X1 CYS 140 HB3 0.07 0.06 -0.01 -0.04 2.97 3.05 2bq8X1 GLY 141 H 0.04 0.52 0.01 -0.55 8.43 8.45 2bq8X1 GLY 141 HA2 0.01 -0.13 0.22 -0.51 4.01 3.60 2bq8X1 GLY 141 HA3 0.03 0.23 0.55 -0.51 4.01 4.30 2bq8X1 ASN 142 H 0.02 0.14 0.10 -0.55 8.53 8.25 2bq8X1 ASN 142 HA 0.09 -0.02 0.53 -0.75 4.76 4.60 2bq8X1 ASN 142 HB2 0.03 0.05 0.11 -0.04 2.88 3.02 2bq8X1 ASN 142 HB3 0.03 -0.02 -0.03 -0.04 2.79 2.73 2bq8X1 ASN 142 HD21 0.05 0.07 -0.08 -0.04 7.03 7.03 2bq8X1 ASN 142 HD22 0.03 -0.07 -0.02 -0.04 7.74 7.64 2bq8X1 SER 143 H 0.13 0.08 0.00 -0.55 8.46 8.12 2bq8X1 SER 143 HA -0.01 0.13 0.47 -0.75 4.49 4.31 2bq8X1 SER 143 HB2 -0.36 0.12 -0.27 -0.04 3.95 3.40 2bq8X1 SER 143 HB3 -0.47 -0.13 0.03 -0.04 3.93 3.32 2bq8X1 ASP 144 H 0.07 0.18 -0.01 -0.55 8.40 8.09 2bq8X1 ASP 144 HA 0.09 -0.02 0.44 -0.75 4.63 4.38 2bq8X1 ASP 144 HB2 0.09 0.07 0.06 -0.04 2.71 2.88 2bq8X1 ASP 144 HB3 0.13 -0.00 0.05 -0.04 2.70 2.84 2bq8X1 ASP 145 H 0.82 0.08 0.22 -0.55 8.40 8.97 2bq8X1 ASP 145 HA -0.07 0.15 0.33 -0.75 4.63 4.29 2bq8X1 ASP 145 HB2 -0.50 -0.06 0.16 -0.04 2.71 2.27 2bq8X1 ASP 145 HB3 -0.79 0.08 0.06 -0.04 2.70 2.01 2bq8X1 PHE 146 H 0.22 -0.07 -0.42 -0.55 8.34 7.52 2bq8X1 PHE 146 HA 0.01 0.21 0.52 -0.75 4.62 4.61 2bq8X1 PHE 146 HB2 -0.03 -0.03 0.03 -0.04 3.15 3.08 2bq8X1 PHE 146 HB3 -0.07 0.05 0.12 -0.04 3.06 3.12 2bq8X1 PHE 146 HD2 -0.05 0.01 -0.01 -0.04 7.28 7.19 2bq8X1 PHE 146 HE2 -0.22 -0.00 -0.00 -0.04 7.38 7.12 2bq8X1 PHE 146 HZ -0.45 0.03 -0.02 -0.04 7.32 6.84 2bq8X1 LEU 147 H 0.16 0.32 -0.29 -0.55 8.37 8.01 2bq8X1 LEU 147 HA 0.07 0.19 0.64 -0.75 4.35 4.50 2bq8X1 LEU 147 HB2 0.10 -0.08 0.00 -0.04 1.64 1.62 2bq8X1 LEU 147 HB3 0.07 -0.00 0.03 -0.04 1.64 1.70 2bq8X1 LEU 147 HG 0.11 -0.09 -0.32 -0.04 1.64 1.30 2bq8X1 LEU 147 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2bq8X1 LEU 147 HD23 0.05 0.04 0.05 -0.04 0.89 0.99 2bq8X1 SER 148 H 0.05 0.14 -0.00 -0.55 8.46 8.10 2bq8X1 SER 148 HA 0.10 0.28 0.82 -0.75 4.49 4.93 2bq8X1 SER 148 HB2 0.02 -0.06 0.03 -0.04 3.95 3.90 2bq8X1 SER 148 HB3 0.04 -0.02 0.20 -0.04 3.93 4.11 2bq8X1 GLN 149 H 0.11 0.20 -0.38 -0.55 8.47 7.86 2bq8X1 GLN 149 HA 0.03 0.13 0.74 -0.75 4.36 4.51 2bq8X1 GLN 149 HB2 0.02 -0.12 -0.07 -0.04 2.15 1.94 2bq8X1 GLN 149 HB3 0.00 0.20 -0.04 -0.04 2.02 2.14 2bq8X1 GLN 149 HG2 0.03 0.07 -0.05 -0.04 2.40 2.41 2bq8X1 GLN 149 HG3 0.05 -0.12 -0.16 -0.04 2.39 2.12 2bq8X1 GLN 149 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 2bq8X1 GLN 149 HE22 0.03 0.06 -0.02 -0.04 7.69 7.72 2bq8X1 GLN 150 H -0.01 0.15 0.15 -0.55 8.47 8.21 2bq8X1 GLN 150 HA -0.08 0.20 0.56 -0.75 4.36 4.29 2bq8X1 GLN 150 HB2 -0.03 -0.05 0.10 -0.04 2.15 2.13 2bq8X1 GLN 150 HB3 -0.04 0.05 -0.10 -0.04 2.02 1.89 2bq8X1 GLN 150 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.35 2bq8X1 GLN 150 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.33 2bq8X1 GLN 150 HE21 -0.08 0.39 0.08 -0.04 6.97 7.32 2bq8X1 GLN 150 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.61 2bq8X1 PRO 151 HA -0.04 0.19 0.37 -0.51 4.44 4.45 2bq8X1 PRO 151 HB2 0.02 0.10 -0.55 -0.04 2.28 1.81 2bq8X1 PRO 151 HB3 -0.07 0.06 -0.55 -0.04 2.02 1.41 2bq8X1 PRO 151 HG2 -0.15 -0.04 -0.00 -0.04 2.03 1.80 2bq8X1 PRO 151 HG3 -0.74 -0.04 -0.10 -0.04 2.03 1.12 2bq8X1 PRO 151 HD2 -0.21 0.08 0.10 -0.04 3.68 3.61 2bq8X1 PRO 151 HD3 -0.40 0.12 -0.11 -0.04 3.65 3.21 2bq8X1 GLU 152 H -0.01 0.09 0.20 -0.55 8.60 8.33 2bq8X1 GLU 152 HA -0.02 -0.01 0.23 -0.75 4.29 3.74 2bq8X1 GLU 152 HB2 -0.01 0.01 0.06 -0.04 2.09 2.10 2bq8X1 GLU 152 HB3 -0.01 0.01 0.14 -0.04 1.99 2.08 2bq8X1 GLU 152 HG2 -0.00 -0.00 0.23 -0.04 2.34 2.53 2bq8X1 GLU 152 HG3 0.00 -0.08 0.20 -0.04 2.34 2.42 2bq8X1 ARG 153 H 0.00 0.12 0.14 -0.55 8.46 8.18 2bq8X1 ARG 153 HA 0.01 0.24 0.47 -0.75 4.34 4.31 2bq8X1 ARG 153 HB2 0.00 -0.12 -0.12 -0.04 1.90 1.62 2bq8X1 ARG 153 HB3 0.00 0.03 -0.06 -0.04 1.80 1.73 2bq8X1 ARG 153 HG2 0.00 -0.06 -0.02 -0.04 1.67 1.55 2bq8X1 ARG 153 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 2bq8X1 ARG 153 HD2 0.01 0.42 0.50 -0.04 3.22 4.11 2bq8X1 ARG 153 HD3 0.01 -0.08 0.11 -0.04 3.22 3.22 2bq8X1 PRO 154 HA 0.01 -0.08 0.14 -0.51 4.44 4.00 2bq8X1 PRO 154 HB2 0.01 -0.15 -0.24 -0.04 2.28 1.86 2bq8X1 PRO 154 HB3 0.00 0.17 -0.36 -0.04 2.02 1.80 2bq8X1 PRO 154 HG2 0.01 -0.12 -0.15 -0.04 2.03 1.72 2bq8X1 PRO 154 HG3 0.00 0.15 -0.01 -0.04 2.03 2.13 2bq8X1 PRO 154 HD2 0.01 0.06 0.11 -0.04 3.68 3.82 2bq8X1 PRO 154 HD3 0.01 0.31 0.01 -0.04 3.65 3.94 2bq8X1 ARG 155 H 0.01 0.07 0.12 -0.55 8.46 8.11 2bq8X1 ARG 155 HA 0.01 0.12 0.52 -0.75 4.34 4.24 2bq8X1 ARG 155 HB2 0.02 0.02 0.15 -0.04 1.90 2.04 2bq8X1 ARG 155 HB3 0.02 -0.08 0.15 -0.04 1.80 1.85 2bq8X1 ARG 155 HG2 0.02 -0.01 -0.23 -0.04 1.67 1.41 2bq8X1 ARG 155 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 2bq8X1 ARG 155 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 2bq8X1 ARG 155 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 2bq8X1 ASP 156 H 0.02 0.11 -0.14 -0.55 8.40 7.84 2bq8X1 ASP 156 HA 0.02 0.22 0.92 -0.75 4.63 5.03 2bq8X1 ASP 156 HB2 0.02 0.09 -0.03 -0.04 2.71 2.76 2bq8X1 ASP 156 HB3 0.03 -0.01 0.16 -0.04 2.70 2.84 2bq8X1 VAL 157 H 0.01 0.30 0.07 -0.55 8.24 8.07 2bq8X1 VAL 157 HA 0.01 0.14 0.26 -0.75 4.13 3.79 2bq8X1 VAL 157 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 2bq8X1 VAL 157 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 2bq8X1 VAL 157 HG23 0.01 0.05 0.02 -0.04 0.95 0.98 2bq8X1 LYS 158 H 0.02 0.09 -0.13 -0.55 8.42 7.85 2bq8X1 LYS 158 HA 0.02 0.12 0.44 -0.75 4.32 4.15 2bq8X1 LYS 158 HB2 0.02 0.05 0.08 -0.04 1.87 1.97 2bq8X1 LYS 158 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 2bq8X1 LYS 158 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 2bq8X1 LYS 158 HG3 0.03 -0.01 -0.21 -0.04 1.46 1.23 2bq8X1 LYS 158 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 2bq8X1 LYS 158 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 2bq8X1 LYS 158 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2bq8X1 LYS 158 HE3 0.02 0.04 -0.00 -0.04 2.99 3.00 2bq8X1 LEU 159 H 0.02 0.09 -0.26 -0.55 8.37 7.67 2bq8X1 LEU 159 HA 0.05 0.08 0.54 -0.75 4.35 4.27 2bq8X1 LEU 159 HB2 0.05 -0.02 0.08 -0.04 1.64 1.71 2bq8X1 LEU 159 HB3 0.04 0.10 0.14 -0.04 1.64 1.88 2bq8X1 LEU 159 HG 0.08 0.03 -0.19 -0.04 1.64 1.52 2bq8X1 LEU 159 HD13 0.16 -0.00 0.03 -0.04 0.93 1.08 2bq8X1 LEU 159 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 2bq8X1 ALA 160 H 0.01 0.45 -0.07 -0.55 8.40 8.24 2bq8X1 ALA 160 HA -0.03 -0.01 0.44 -0.75 4.34 3.99 2bq8X1 ALA 160 HB3 -0.00 0.08 0.17 -0.04 1.41 1.62 2bq8X1 ARG 161 H 0.00 0.56 -0.07 -0.55 8.46 8.40 2bq8X1 ARG 161 HA -0.00 0.05 0.46 -0.75 4.34 4.09 2bq8X1 ARG 161 HB2 0.01 0.04 0.18 -0.04 1.90 2.09 2bq8X1 ARG 161 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 2bq8X1 ARG 161 HG2 0.00 -0.01 0.04 -0.04 1.67 1.67 2bq8X1 ARG 161 HG3 0.00 0.09 0.09 -0.04 1.67 1.82 2bq8X1 ARG 161 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.06 2bq8X1 ARG 161 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2bq8X1 THR 162 H 0.02 0.55 -0.12 -0.55 8.28 8.18 2bq8X1 THR 162 HA 0.06 0.02 0.44 -0.75 4.39 4.15 2bq8X1 THR 162 HB 0.07 0.08 0.15 -0.04 4.32 4.58 2bq8X1 THR 162 HG23 0.13 -0.02 -0.06 -0.04 1.22 1.23 2bq8X1 GLN 163 H -0.09 0.51 -0.23 -0.55 8.47 8.11 2bq8X1 GLN 163 HA -0.62 0.03 0.43 -0.75 4.36 3.44 2bq8X1 GLN 163 HB2 -0.62 0.00 0.09 -0.04 2.15 1.57 2bq8X1 GLN 163 HB3 -0.27 0.12 0.10 -0.04 2.02 1.93 2bq8X1 GLN 163 HG2 -0.38 0.03 -0.19 -0.04 2.40 1.82 2bq8X1 GLN 163 HG3 -2.09 -0.01 0.03 -0.04 2.39 0.28 2bq8X1 GLN 163 HE21 -0.03 0.21 0.11 -0.04 6.97 7.21 2bq8X1 GLN 163 HE22 -0.18 0.10 -0.07 -0.04 7.69 7.49 2bq8X1 LEU 164 H -0.06 0.56 -0.06 -0.55 8.37 8.26 2bq8X1 LEU 164 HA -0.03 0.01 0.37 -0.75 4.35 3.94 2bq8X1 LEU 164 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 2bq8X1 LEU 164 HB3 -0.02 0.07 0.14 -0.04 1.64 1.79 2bq8X1 LEU 164 HG -0.02 -0.01 -0.13 -0.04 1.64 1.43 2bq8X1 LEU 164 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 2bq8X1 LEU 164 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.83 2bq8X1 SER 165 H 0.02 0.57 -0.18 -0.55 8.46 8.33 2bq8X1 SER 165 HA -0.01 0.03 0.49 -0.75 4.49 4.25 2bq8X1 SER 165 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 2bq8X1 SER 165 HB3 0.06 0.07 0.15 -0.04 3.93 4.17 2bq8X1 TRP 166 H 0.22 0.63 -0.05 -0.55 7.97 8.23 2bq8X1 TRP 166 HA -0.02 0.00 0.51 -0.75 4.62 4.36 2bq8X1 TRP 166 HB2 0.09 -0.01 0.13 -0.04 3.23 3.39 2bq8X1 TRP 166 HB3 -0.06 0.10 0.22 -0.04 3.23 3.45 2bq8X1 TRP 166 HD1 0.11 -0.01 0.01 -0.04 7.22 7.29 2bq8X1 TRP 166 HE1 0.15 -0.00 -0.04 -0.04 10.20 10.26 2bq8X1 TRP 166 HE3 -0.17 0.18 -0.08 -0.04 7.59 7.48 2bq8X1 TRP 166 HZ2 0.27 -0.09 -0.19 -0.04 7.44 7.39 2bq8X1 TRP 166 HZ3 0.06 -0.02 -0.14 -0.04 7.13 7.00 2bq8X1 TRP 166 HH2 0.31 0.09 -0.24 -0.04 7.19 7.31 2bq8X1 LEU 167 H 0.13 0.50 -0.31 -0.55 8.37 8.15 2bq8X1 LEU 167 HA -0.82 -0.00 0.29 -0.75 4.35 3.07 2bq8X1 LEU 167 HB2 0.14 -0.05 0.03 -0.04 1.64 1.72 2bq8X1 LEU 167 HB3 -0.04 0.12 0.13 -0.04 1.64 1.81 2bq8X1 LEU 167 HG -0.21 0.04 -0.28 -0.04 1.64 1.15 2bq8X1 LEU 167 HD13 -0.31 -0.02 -0.04 -0.04 0.93 0.52 2bq8X1 LEU 167 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 2bq8X1 LYS 168 H -0.13 0.54 -0.05 -0.55 8.42 8.23 2bq8X1 LYS 168 HA -0.20 0.03 0.43 -0.75 4.32 3.83 2bq8X1 LYS 168 HB2 -0.08 0.07 0.23 -0.04 1.87 2.04 2bq8X1 LYS 168 HB3 -0.09 -0.03 -0.01 -0.04 1.79 1.63 2bq8X1 LYS 168 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.44 2bq8X1 LYS 168 HG3 -0.04 0.15 0.07 -0.04 1.46 1.60 2bq8X1 LYS 168 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2bq8X1 LYS 168 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 2bq8X1 LYS 168 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2bq8X1 LYS 168 HE3 0.08 0.02 -0.01 -0.04 2.99 3.04 2bq8X1 LYS 169 H -0.21 0.52 -0.15 -0.55 8.42 8.02 2bq8X1 LYS 169 HA -0.23 0.03 0.47 -0.75 4.32 3.84 2bq8X1 LYS 169 HB2 -0.20 0.09 0.14 -0.04 1.87 1.86 2bq8X1 LYS 169 HB3 -0.16 -0.04 -0.03 -0.04 1.79 1.53 2bq8X1 LYS 169 HG2 -0.09 -0.03 0.02 -0.04 1.46 1.32 2bq8X1 LYS 169 HG3 -0.08 0.11 0.06 -0.04 1.46 1.51 2bq8X1 LYS 169 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2bq8X1 LYS 169 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 2bq8X1 LYS 169 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.84 2bq8X1 LYS 169 HE3 0.03 0.02 -0.13 -0.04 2.99 2.87 2bq8X1 GLN 170 H -0.63 0.61 -0.06 -0.55 8.47 7.85 2bq8X1 GLN 170 HA -0.42 -0.02 0.43 -0.75 4.36 3.61 2bq8X1 GLN 170 HB2 -1.33 0.08 0.14 -0.04 2.15 1.00 2bq8X1 GLN 170 HB3 -1.41 -0.06 -0.04 -0.04 2.02 0.47 2bq8X1 GLN 170 HG2 -1.30 0.17 0.07 -0.04 2.40 1.30 2bq8X1 GLN 170 HG3 -2.23 -0.10 -0.08 -0.04 2.39 -0.06 2bq8X1 GLN 170 HE21 0.16 -0.02 -0.02 -0.04 6.97 7.05 2bq8X1 GLN 170 HE22 0.05 -0.03 -0.04 -0.04 7.69 7.64 2bq8X1 LEU 171 H -0.64 0.63 -0.18 -0.55 8.37 7.64 2bq8X1 LEU 171 HA -0.40 0.01 0.36 -0.75 4.35 3.57 2bq8X1 LEU 171 HB2 -0.47 0.05 0.13 -0.04 1.64 1.30 2bq8X1 LEU 171 HB3 -0.25 0.05 -0.02 -0.04 1.64 1.37 2bq8X1 LEU 171 HG -0.53 0.07 -0.00 -0.04 1.64 1.14 2bq8X1 LEU 171 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.67 2bq8X1 LEU 171 HD23 -0.18 -0.01 -0.12 -0.04 0.89 0.55 2bq8X1 ALA 172 H -0.69 0.55 -0.02 -0.55 8.40 7.69 2bq8X1 ALA 172 HA -0.87 0.04 0.44 -0.75 4.34 3.19 2bq8X1 ALA 172 HB3 -0.38 -0.03 0.11 -0.04 1.41 1.07 2bq8X1 ALA 173 H -0.27 0.47 -0.30 -0.55 8.40 7.75 2bq8X1 ALA 173 HA -0.09 0.02 0.42 -0.75 4.34 3.94 2bq8X1 ALA 173 HB3 -0.11 -0.05 0.05 -0.04 1.41 1.25 2bq8X1 ALA 174 H -0.12 0.35 -0.33 -0.55 8.40 7.75 2bq8X1 ALA 174 HA 0.05 -0.17 0.32 -0.75 4.34 3.78 2bq8X1 ALA 174 HB3 0.12 0.02 0.09 -0.04 1.41 1.61 2bq8X1 ARG 175 H 0.05 -0.00 0.19 -0.55 8.46 8.14 2bq8X1 ARG 175 HA 0.02 0.36 0.80 -0.75 4.34 4.78 2bq8X1 ARG 175 HB2 0.03 -0.11 0.05 -0.04 1.90 1.84 2bq8X1 ARG 175 HB3 0.02 -0.03 0.15 -0.04 1.80 1.90 2bq8X1 ARG 175 HG2 0.01 -0.03 0.07 -0.04 1.67 1.67 2bq8X1 ARG 175 HG3 0.01 -0.11 0.02 -0.04 1.67 1.55 2bq8X1 ARG 175 HD2 -0.00 0.17 -0.64 -0.04 3.22 2.71 2bq8X1 ARG 175 HD3 -0.01 -0.10 -0.04 -0.04 3.22 3.03 2bq8X1 GLU 176 H 0.07 -0.01 -0.21 -0.55 8.60 7.90 2bq8X1 GLU 176 HA 0.06 -0.02 0.35 -0.75 4.29 3.93 2bq8X1 GLU 176 HB2 0.05 0.04 -0.00 -0.04 2.09 2.13 2bq8X1 GLU 176 HB3 0.02 0.09 -0.17 -0.04 1.99 1.89 2bq8X1 GLU 176 HG2 -0.11 -0.02 -0.35 -0.04 2.34 1.82 2bq8X1 GLU 176 HG3 0.09 0.00 -0.11 -0.04 2.34 2.28 2bq8X1 ASP 177 H 0.04 -0.01 0.28 -0.55 8.40 8.17 2bq8X1 ASP 177 HA -0.05 0.13 0.61 -0.75 4.63 4.56 2bq8X1 ASP 177 HB2 0.11 0.04 0.22 -0.04 2.71 3.03 2bq8X1 ASP 177 HB3 -0.09 0.03 0.12 -0.04 2.70 2.71 2bq8X1 TYR 178 H 0.19 0.37 0.19 -0.55 8.29 8.49 2bq8X1 TYR 178 HA 0.03 0.26 0.86 -0.75 4.56 4.96 2bq8X1 TYR 178 HB2 0.02 -0.09 0.07 -0.04 3.06 3.02 2bq8X1 TYR 178 HB3 0.03 -0.03 -0.02 -0.04 2.98 2.92 2bq8X1 TYR 178 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.01 2bq8X1 TYR 178 HE2 0.00 0.00 -0.18 -0.04 6.85 6.64 2bq8X1 VAL 179 H 0.13 0.29 0.22 -0.55 8.24 8.33 2bq8X1 VAL 179 HA 0.09 0.14 1.00 -0.75 4.13 4.62 2bq8X1 VAL 179 HB 0.13 0.15 0.09 -0.04 2.12 2.45 2bq8X1 VAL 179 HG13 0.27 -0.04 -0.20 -0.04 0.97 0.96 2bq8X1 VAL 179 HG23 0.13 0.03 -0.13 -0.04 0.95 0.94 2bq8X1 LEU 180 H 0.06 0.77 0.36 -0.55 8.37 9.01 2bq8X1 LEU 180 HA 0.12 0.18 1.03 -0.75 4.35 4.93 2bq8X1 LEU 180 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 2bq8X1 LEU 180 HB3 0.09 0.01 -0.01 -0.04 1.64 1.69 2bq8X1 LEU 180 HG 0.10 0.00 -0.24 -0.04 1.64 1.46 2bq8X1 LEU 180 HD13 0.19 -0.01 -0.17 -0.04 0.93 0.89 2bq8X1 LEU 180 HD23 0.12 0.03 -0.08 -0.04 0.89 0.93 2bq8X1 VAL 181 H 0.16 0.60 0.41 -0.55 8.24 8.86 2bq8X1 VAL 181 HA 0.22 0.18 1.01 -0.75 4.13 4.79 2bq8X1 VAL 181 HB 0.35 -0.04 0.09 -0.04 2.12 2.47 2bq8X1 VAL 181 HG13 0.29 -0.01 -0.07 -0.04 0.97 1.14 2bq8X1 VAL 181 HG23 0.19 0.01 -0.21 -0.04 0.95 0.90 2bq8X1 ALA 182 H 0.13 0.87 0.40 -0.55 8.40 9.25 2bq8X1 ALA 182 HA -0.22 0.27 1.05 -0.75 4.34 4.69 2bq8X1 ALA 182 HB3 -0.03 -0.01 -0.08 -0.04 1.41 1.25 2bq8X1 GLY 183 H -0.22 0.86 0.41 -0.55 8.43 8.93 2bq8X1 GLY 183 HA2 0.08 0.11 0.55 -0.51 4.01 4.24 2bq8X1 GLY 183 HA3 0.21 -0.02 0.32 -0.51 4.01 4.01 2bq8X1 HIS 184 H 0.07 -0.03 0.17 -0.55 8.41 8.07 2bq8X1 HIS 184 HA 0.06 0.28 0.47 -0.75 4.63 4.68 2bq8X1 HIS 184 HB2 -0.04 0.12 0.02 -0.04 3.26 3.32 2bq8X1 HIS 184 HB3 -0.31 -0.15 0.24 -0.04 3.20 2.94 2bq8X1 HIS 184 HD2 -0.09 0.01 0.04 -0.04 6.97 6.88 2bq8X1 HIS 184 HE1 0.31 0.04 -0.02 -0.04 7.75 8.03 2bq8X1 TYR 185 H -0.14 -0.08 0.02 -0.55 8.29 7.54 2bq8X1 TYR 185 HA -0.22 0.10 0.36 -0.75 4.56 4.04 2bq8X1 TYR 185 HB2 -0.03 -0.06 -0.04 -0.04 3.06 2.90 2bq8X1 TYR 185 HB3 -0.09 0.18 -0.04 -0.04 2.98 2.98 2bq8X1 TYR 185 HD2 -0.48 0.04 -0.09 -0.04 7.15 6.57 2bq8X1 TYR 185 HE2 -0.22 0.10 -0.03 -0.04 6.85 6.66 2bq8X1 PRO 186 HA 0.33 0.10 0.38 -0.51 4.44 4.73 2bq8X1 PRO 186 HB2 0.12 -0.02 -0.67 -0.04 2.28 1.67 2bq8X1 PRO 186 HB3 0.17 0.06 -0.13 -0.04 2.02 2.08 2bq8X1 PRO 186 HG2 0.07 0.28 -0.15 -0.04 2.03 2.19 2bq8X1 PRO 186 HG3 0.14 -0.09 -0.11 -0.04 2.03 1.93 2bq8X1 PRO 186 HD2 0.10 0.05 0.10 -0.04 3.68 3.89 2bq8X1 PRO 186 HD3 0.19 0.16 0.15 -0.04 3.65 4.10 2bq8X1 VAL 187 H 0.27 0.17 -0.01 -0.55 8.24 8.12 2bq8X1 VAL 187 HA -0.34 0.08 0.63 -0.75 4.13 3.75 2bq8X1 VAL 187 HB -0.13 -0.06 0.08 -0.04 2.12 1.98 2bq8X1 VAL 187 HG13 -1.00 0.01 -0.20 -0.04 0.97 -0.26 2bq8X1 VAL 187 HG23 -0.47 0.02 -0.11 -0.04 0.95 0.34 2bq8X1 TRP 188 H -0.11 0.15 0.00 -0.55 7.97 7.46 2bq8X1 TRP 188 HA -0.06 0.22 0.78 -0.75 4.62 4.81 2bq8X1 TRP 188 HB2 -0.29 -0.02 -0.06 -0.04 3.23 2.82 2bq8X1 TRP 188 HB3 -0.06 0.02 -0.13 -0.04 3.23 3.03 2bq8X1 TRP 188 HD1 -1.58 0.01 -0.13 -0.04 7.22 5.48 2bq8X1 TRP 188 HE1 -0.06 0.01 -0.08 -0.04 10.20 10.03 2bq8X1 TRP 188 HE3 -0.06 -0.01 0.04 -0.04 7.59 7.52 2bq8X1 TRP 188 HZ2 0.05 0.00 -0.03 -0.04 7.44 7.43 2bq8X1 TRP 188 HZ3 -0.07 0.17 0.07 -0.04 7.13 7.26 2bq8X1 TRP 188 HH2 -0.06 0.01 -0.01 -0.04 7.19 7.09 2bq8X1 SER 189 H 0.23 0.40 -0.09 -0.55 8.46 8.45 2bq8X1 SER 189 HA 0.16 0.11 0.24 -0.75 4.49 4.24 2bq8X1 SER 189 HB2 0.14 0.17 -0.18 -0.04 3.95 4.04 2bq8X1 SER 189 HB3 0.09 0.06 -0.38 -0.04 3.93 3.66 2bq8X1 ILE 190 H 0.07 0.18 -0.04 -0.55 8.25 7.91 2bq8X1 ILE 190 HA 0.07 0.31 0.28 -0.75 4.18 4.09 2bq8X1 ILE 190 HB -0.07 -0.02 0.06 -0.04 1.89 1.82 2bq8X1 ILE 190 HG12 -0.06 -0.00 -0.05 -0.04 1.49 1.34 2bq8X1 ILE 190 HG13 -0.14 0.02 -0.30 -0.04 1.21 0.75 2bq8X1 ILE 190 HG23 -0.02 0.04 -0.08 -0.04 0.93 0.83 2bq8X1 ILE 190 HD13 -0.47 0.01 -0.05 -0.04 0.88 0.33 2bq8X1 ALA 191 H 0.08 -0.02 -0.54 -0.55 8.40 7.37 2bq8X1 ALA 191 HA 0.01 0.24 0.13 -0.75 4.34 3.96 2bq8X1 ALA 191 HB3 0.07 -0.00 -0.04 -0.04 1.41 1.40 2bq8X1 GLU 192 H -0.03 0.12 0.03 -0.55 8.60 8.18 2bq8X1 GLU 192 HA -0.03 0.02 0.06 -0.75 4.29 3.59 2bq8X1 GLU 192 HB2 -0.25 0.11 0.03 -0.04 2.09 1.94 2bq8X1 GLU 192 HB3 -0.12 -0.08 0.09 -0.04 1.99 1.84 2bq8X1 GLU 192 HG2 -0.65 -0.02 0.08 -0.04 2.34 1.70 2bq8X1 GLU 192 HG3 -0.45 0.16 0.06 -0.04 2.34 2.06 2bq8X1 HIS 193 H -0.13 -0.09 -0.11 -0.55 8.41 7.54 2bq8X1 HIS 193 HA -0.04 0.20 0.64 -0.75 4.63 4.67 2bq8X1 HIS 193 HB2 -0.07 -0.10 -0.08 -0.04 3.26 2.98 2bq8X1 HIS 193 HB3 -0.05 0.10 -0.07 -0.04 3.20 3.13 2bq8X1 HIS 193 HD2 -0.53 -0.04 -0.14 -0.04 6.97 6.22 2bq8X1 HIS 193 HE1 -0.13 0.29 0.05 -0.04 7.75 7.92 2bq8X1 GLY 194 H 0.00 -0.29 -0.43 -0.55 8.43 7.16 2bq8X1 GLY 194 HA2 -0.03 -0.03 -0.04 -0.51 4.01 3.41 2bq8X1 GLY 194 HA3 -0.67 0.18 0.17 -0.51 4.01 3.18 2bq8X1 PRO 195 HA -0.04 0.02 0.08 -0.51 4.44 3.99 2bq8X1 PRO 195 HB2 0.00 -0.04 -0.02 -0.04 2.28 2.19 2bq8X1 PRO 195 HB3 -0.12 0.19 0.15 -0.04 2.02 2.20 2bq8X1 PRO 195 HG2 0.31 0.23 -0.03 -0.04 2.03 2.51 2bq8X1 PRO 195 HG3 0.39 -0.21 0.05 -0.04 2.03 2.22 2bq8X1 PRO 195 HD2 -0.02 0.12 0.14 -0.04 3.68 3.87 2bq8X1 PRO 195 HD3 0.07 0.31 0.20 -0.04 3.65 4.19 2bq8X1 THR 196 H -0.13 0.44 0.07 -0.55 8.28 8.12 2bq8X1 THR 196 HA -0.10 0.14 0.77 -0.75 4.39 4.45 2bq8X1 THR 196 HB -0.07 -0.08 0.15 -0.04 4.32 4.28 2bq8X1 THR 196 HG23 -0.11 -0.05 -0.04 -0.04 1.22 0.98 2bq8X1 HIS 197 H 0.03 0.27 0.13 -0.55 8.41 8.29 2bq8X1 HIS 197 HA -0.11 0.08 0.23 -0.75 4.63 4.07 2bq8X1 HIS 197 HB2 -0.05 0.09 0.12 -0.04 3.26 3.38 2bq8X1 HIS 197 HB3 -0.06 0.01 0.11 -0.04 3.20 3.22 2bq8X1 HIS 197 HD2 -0.01 0.04 0.00 -0.04 6.97 6.96 2bq8X1 HIS 197 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 2bq8X1 CYS 198 H 0.03 0.17 -0.10 -0.55 8.50 8.06 2bq8X1 CYS 198 HA 0.00 0.08 0.45 -0.75 4.58 4.36 2bq8X1 CYS 198 HB2 0.02 0.22 0.13 -0.04 2.97 3.30 2bq8X1 CYS 198 HB3 0.00 -0.06 0.05 -0.04 2.97 2.93 2bq8X1 LEU 199 H -0.10 0.23 -0.33 -0.55 8.37 7.63 2bq8X1 LEU 199 HA -0.13 0.02 0.49 -0.75 4.35 3.98 2bq8X1 LEU 199 HB2 -0.18 0.22 0.06 -0.04 1.64 1.70 2bq8X1 LEU 199 HB3 -0.24 -0.07 -0.07 -0.04 1.64 1.22 2bq8X1 LEU 199 HG 0.02 -0.04 -0.10 -0.04 1.64 1.47 2bq8X1 LEU 199 HD13 0.04 0.01 -0.38 -0.04 0.93 0.56 2bq8X1 LEU 199 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.63 2bq8X1 VAL 200 H -0.31 0.64 0.01 -0.55 8.24 8.02 2bq8X1 VAL 200 HA -0.49 -0.04 0.52 -0.75 4.13 3.36 2bq8X1 VAL 200 HB -0.44 0.09 0.08 -0.04 2.12 1.81 2bq8X1 VAL 200 HG13 -0.26 -0.01 -0.09 -0.04 0.97 0.57 2bq8X1 VAL 200 HG23 -0.91 0.02 -0.08 -0.04 0.95 -0.07 2bq8X1 LYS 201 H -0.23 0.44 -0.25 -0.55 8.42 7.83 2bq8X1 LYS 201 HA -0.12 0.09 0.49 -0.75 4.32 4.03 2bq8X1 LYS 201 HB2 -0.08 0.04 0.11 -0.04 1.87 1.91 2bq8X1 LYS 201 HB3 -0.06 -0.03 0.02 -0.04 1.79 1.67 2bq8X1 LYS 201 HG2 -0.27 -0.04 -0.06 -0.04 1.46 1.05 2bq8X1 LYS 201 HG3 -0.40 0.24 0.01 -0.04 1.46 1.28 2bq8X1 LYS 201 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2bq8X1 LYS 201 HD3 0.13 -0.03 -0.03 -0.04 1.68 1.70 2bq8X1 LYS 201 HE2 0.31 -0.01 -0.14 -0.04 2.99 3.11 2bq8X1 LYS 201 HE3 0.08 0.01 -0.03 -0.04 2.99 3.01 2bq8X1 GLN 202 H -0.10 0.50 0.08 -0.55 8.47 8.41 2bq8X1 GLN 202 HA -0.04 0.13 0.42 -0.75 4.36 4.12 2bq8X1 GLN 202 HB2 -0.06 -0.02 0.05 -0.04 2.15 2.09 2bq8X1 GLN 202 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.93 2bq8X1 GLN 202 HG2 -0.04 -0.01 0.07 -0.04 2.40 2.38 2bq8X1 GLN 202 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 2bq8X1 GLN 202 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2bq8X1 GLN 202 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2bq8X1 LEU 203 H -0.13 0.38 0.01 -0.55 8.37 8.09 2bq8X1 LEU 203 HA -0.07 0.19 0.76 -0.75 4.35 4.47 2bq8X1 LEU 203 HB2 -0.12 -0.06 -0.07 -0.04 1.64 1.35 2bq8X1 LEU 203 HB3 -0.21 0.06 0.12 -0.04 1.64 1.58 2bq8X1 LEU 203 HG -0.26 0.01 -0.32 -0.04 1.64 1.03 2bq8X1 LEU 203 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.75 2bq8X1 LEU 203 HD23 -0.54 -0.02 -0.15 -0.04 0.89 0.13 2bq8X1 ARG 204 H -0.16 0.56 0.13 -0.55 8.46 8.43 2bq8X1 ARG 204 HA -0.02 -0.05 0.32 -0.75 4.34 3.84 2bq8X1 ARG 204 HB2 -0.22 -0.10 0.11 -0.04 1.90 1.65 2bq8X1 ARG 204 HB3 -0.11 0.40 0.18 -0.04 1.80 2.23 2bq8X1 ARG 204 HG2 0.10 0.00 -0.34 -0.04 1.67 1.39 2bq8X1 ARG 204 HG3 0.21 -0.10 -0.01 -0.04 1.67 1.73 2bq8X1 ARG 204 HD2 0.40 -0.07 -0.04 -0.04 3.22 3.47 2bq8X1 ARG 204 HD3 0.20 -0.06 -0.01 -0.04 3.22 3.32 2bq8X1 PRO 205 HA 0.01 0.01 0.32 -0.51 4.44 4.27 2bq8X1 PRO 205 HB2 -0.01 0.05 -0.12 -0.04 2.28 2.16 2bq8X1 PRO 205 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.01 2bq8X1 PRO 205 HG2 -0.03 0.19 -0.02 -0.04 2.03 2.13 2bq8X1 PRO 205 HG3 -0.02 0.01 0.01 -0.04 2.03 2.00 2bq8X1 PRO 205 HD2 -0.04 0.12 -0.76 -0.04 3.68 2.96 2bq8X1 PRO 205 HD3 -0.06 0.17 -0.27 -0.04 3.65 3.45 2bq8X1 LEU 206 H -0.00 0.40 -0.37 -0.55 8.37 7.85 2bq8X1 LEU 206 HA 0.06 0.07 0.55 -0.75 4.35 4.27 2bq8X1 LEU 206 HB2 0.02 0.12 0.06 -0.04 1.64 1.80 2bq8X1 LEU 206 HB3 0.11 -0.02 0.01 -0.04 1.64 1.70 2bq8X1 LEU 206 HG 0.00 0.12 0.07 -0.04 1.64 1.78 2bq8X1 LEU 206 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.82 2bq8X1 LEU 206 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.90 2bq8X1 LEU 207 H 0.02 0.44 -0.28 -0.55 8.37 8.01 2bq8X1 LEU 207 HA 0.06 0.06 0.03 -0.75 4.35 3.75 2bq8X1 LEU 207 HB2 0.07 0.05 0.12 -0.04 1.64 1.83 2bq8X1 LEU 207 HB3 0.03 0.01 -0.11 -0.04 1.64 1.54 2bq8X1 LEU 207 HG -0.01 0.20 -0.11 -0.04 1.64 1.68 2bq8X1 LEU 207 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 2bq8X1 LEU 207 HD23 0.04 -0.02 -0.18 -0.04 0.89 0.69 2bq8X1 ALA 208 H 0.04 0.19 0.00 -0.55 8.40 8.08 2bq8X1 ALA 208 HA 0.02 0.16 0.56 -0.75 4.34 4.32 2bq8X1 ALA 208 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 2bq8X1 THR 209 H -0.08 0.18 -0.30 -0.55 8.28 7.53 2bq8X1 THR 209 HA -0.18 -0.00 0.32 -0.75 4.39 3.77 2bq8X1 THR 209 HB -0.48 0.08 0.06 -0.04 4.32 3.94 2bq8X1 THR 209 HG23 -0.50 -0.02 -0.01 -0.04 1.22 0.64 2bq8X1 TYR 210 H -0.04 0.38 -0.36 -0.55 8.29 7.72 2bq8X1 TYR 210 HA -0.02 0.19 0.81 -0.75 4.56 4.79 2bq8X1 TYR 210 HB2 -0.04 0.02 0.01 -0.04 3.06 3.01 2bq8X1 TYR 210 HB3 -0.04 0.15 0.04 -0.04 2.98 3.09 2bq8X1 TYR 210 HD2 -0.05 0.09 0.00 -0.04 7.15 7.15 2bq8X1 TYR 210 HE2 -0.05 -0.05 -0.00 -0.04 6.85 6.71 2bq8X1 GLY 211 H 0.01 0.36 -0.40 -0.55 8.43 7.85 2bq8X1 GLY 211 HA2 0.02 0.02 0.29 -0.51 4.01 3.84 2bq8X1 GLY 211 HA3 0.03 0.01 0.32 -0.51 4.01 3.86 2bq8X1 VAL 212 H 0.06 0.60 0.05 -0.55 8.24 8.39 2bq8X1 VAL 212 HA 0.09 0.14 0.67 -0.75 4.13 4.28 2bq8X1 VAL 212 HB 0.06 -0.10 -0.00 -0.04 2.12 2.04 2bq8X1 VAL 212 HG13 0.11 -0.05 -0.21 -0.04 0.97 0.78 2bq8X1 VAL 212 HG23 0.10 0.01 -0.17 -0.04 0.95 0.84 2bq8X1 THR 213 H 0.11 0.47 0.36 -0.55 8.28 8.68 2bq8X1 THR 213 HA 0.07 0.14 0.50 -0.75 4.39 4.34 2bq8X1 THR 213 HB 0.17 -0.03 0.17 -0.04 4.32 4.59 2bq8X1 THR 213 HG23 0.16 -0.01 -0.06 -0.04 1.22 1.27 2bq8X1 ALA 214 H 0.09 0.26 0.16 -0.55 8.40 8.36 2bq8X1 ALA 214 HA -0.06 0.28 0.73 -0.75 4.34 4.53 2bq8X1 ALA 214 HB3 0.10 -0.01 -0.18 -0.04 1.41 1.28 2bq8X1 TYR 215 H -0.08 0.66 0.33 -0.55 8.29 8.65 2bq8X1 TYR 215 HA 0.05 0.33 0.96 -0.75 4.56 5.14 2bq8X1 TYR 215 HB2 -0.01 0.01 -0.00 -0.04 3.06 3.01 2bq8X1 TYR 215 HB3 -0.01 -0.05 0.14 -0.04 2.98 3.02 2bq8X1 TYR 215 HD2 0.17 -0.06 -0.16 -0.04 7.15 7.06 2bq8X1 TYR 215 HE2 0.09 -0.07 -0.25 -0.04 6.85 6.58 2bq8X1 LEU 216 H -0.30 0.65 0.43 -0.55 8.37 8.60 2bq8X1 LEU 216 HA -0.04 0.34 1.03 -0.75 4.35 4.94 2bq8X1 LEU 216 HB2 -0.04 -0.03 0.12 -0.04 1.64 1.65 2bq8X1 LEU 216 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 2bq8X1 LEU 216 HG 0.08 0.01 -0.04 -0.04 1.64 1.64 2bq8X1 LEU 216 HD13 0.09 -0.00 -0.37 -0.04 0.93 0.61 2bq8X1 LEU 216 HD23 0.22 -0.01 -0.14 -0.04 0.89 0.93 2bq8X1 CYS 217 H 0.00 0.60 0.42 -0.55 8.50 8.98 2bq8X1 CYS 217 HA -0.06 0.33 0.70 -0.75 4.58 4.80 2bq8X1 CYS 217 HB2 0.06 0.16 -0.28 -0.04 2.97 2.87 2bq8X1 CYS 217 HB3 -0.23 -0.03 -0.39 -0.04 2.97 2.28 2bq8X1 GLY 218 H 0.03 0.53 0.20 -0.55 8.43 8.64 2bq8X1 GLY 218 HA2 0.19 0.02 0.41 -0.51 4.01 4.11 2bq8X1 GLY 218 HA3 0.21 -0.07 0.40 -0.51 4.01 4.04 2bq8X1 HIS 219 H 0.22 0.09 0.06 -0.55 8.41 8.24 2bq8X1 HIS 219 HA 0.08 -0.09 0.36 -0.75 4.63 4.23 2bq8X1 HIS 219 HB2 -0.70 -0.02 -0.34 -0.04 3.26 2.15 2bq8X1 HIS 219 HB3 -0.09 0.19 0.17 -0.04 3.20 3.43 2bq8X1 HIS 219 HD2 -0.24 0.09 -0.10 -0.04 6.97 6.68 2bq8X1 HIS 219 HE1 -0.01 0.16 -0.05 -0.04 7.75 7.81 2bq8X1 ASP 220 H 0.13 0.54 -0.09 -0.55 8.40 8.42 2bq8X1 ASP 220 HA -0.06 0.07 0.79 -0.75 4.63 4.68 2bq8X1 ASP 220 HB2 0.12 0.12 0.02 -0.04 2.71 2.93 2bq8X1 ASP 220 HB3 0.09 -0.00 -0.10 -0.04 2.70 2.65 2bq8X1 HIS 221 H 0.00 0.10 0.02 -0.55 8.41 7.98 2bq8X1 HIS 221 HA 0.19 0.45 0.38 -0.75 4.63 4.90 2bq8X1 HIS 221 HB2 0.11 -0.08 0.02 -0.04 3.26 3.27 2bq8X1 HIS 221 HB3 0.22 0.07 -0.16 -0.04 3.20 3.29 2bq8X1 HIS 221 HD2 0.27 0.05 -0.22 -0.04 6.97 7.03 2bq8X1 HIS 221 HE1 -0.16 -0.08 0.01 -0.04 7.75 7.47 2bq8X1 ASN 222 H 0.23 0.48 0.05 -0.55 8.53 8.74 2bq8X1 ASN 222 HA 0.13 0.09 0.49 -0.75 4.76 4.73 2bq8X1 ASN 222 HB2 -0.03 0.04 0.07 -0.04 2.88 2.91 2bq8X1 ASN 222 HB3 0.05 0.13 0.18 -0.04 2.79 3.11 2bq8X1 ASN 222 HD21 0.09 -0.30 -0.22 -0.04 7.03 6.56 2bq8X1 ASN 222 HD22 0.12 0.46 -0.23 -0.04 7.74 8.05 2bq8X1 LEU 223 H 0.00 0.59 0.28 -0.55 8.37 8.69 2bq8X1 LEU 223 HA 0.28 0.33 0.95 -0.75 4.35 5.15 2bq8X1 LEU 223 HB2 0.20 -0.07 0.09 -0.04 1.64 1.82 2bq8X1 LEU 223 HB3 0.45 0.07 -0.02 -0.04 1.64 2.10 2bq8X1 LEU 223 HG 0.27 -0.07 -0.27 -0.04 1.64 1.53 2bq8X1 LEU 223 HD13 0.26 -0.01 -0.22 -0.04 0.93 0.92 2bq8X1 LEU 223 HD23 0.33 0.04 -0.23 -0.04 0.89 0.99 2bq8X1 GLN 224 H 0.27 0.66 0.32 -0.55 8.47 9.17 2bq8X1 GLN 224 HA -0.14 0.25 0.77 -0.75 4.36 4.49 2bq8X1 GLN 224 HB2 0.17 -0.05 0.02 -0.04 2.15 2.24 2bq8X1 GLN 224 HB3 0.09 0.06 0.03 -0.04 2.02 2.17 2bq8X1 GLN 224 HG2 0.17 0.06 0.06 -0.04 2.40 2.64 2bq8X1 GLN 224 HG3 0.14 -0.08 -0.54 -0.04 2.39 1.87 2bq8X1 GLN 224 HE21 0.13 -0.22 -0.08 -0.04 6.97 6.74 2bq8X1 GLN 224 HE22 0.16 0.06 -0.22 -0.04 7.69 7.65 2bq8X1 TYR 225 H 0.11 0.54 0.32 -0.55 8.29 8.72 2bq8X1 TYR 225 HA 0.30 0.39 0.90 -0.75 4.56 5.39 2bq8X1 TYR 225 HB2 0.34 -0.01 0.02 -0.04 3.06 3.37 2bq8X1 TYR 225 HB3 0.12 -0.07 0.09 -0.04 2.98 3.07 2bq8X1 TYR 225 HD2 0.36 -0.05 -0.09 -0.04 7.15 7.34 2bq8X1 TYR 225 HE2 0.17 -0.01 -0.13 -0.04 6.85 6.84 2bq8X1 LEU 226 H -0.24 0.56 0.30 -0.55 8.37 8.45 2bq8X1 LEU 226 HA -0.10 0.24 0.91 -0.75 4.35 4.64 2bq8X1 LEU 226 HB2 0.10 -0.03 -0.07 -0.04 1.64 1.60 2bq8X1 LEU 226 HB3 -0.01 0.02 -0.23 -0.04 1.64 1.39 2bq8X1 LEU 226 HG 0.04 -0.01 -0.37 -0.04 1.64 1.26 2bq8X1 LEU 226 HD13 0.17 0.01 -0.21 -0.04 0.93 0.87 2bq8X1 LEU 226 HD23 0.08 -0.04 -0.27 -0.04 0.89 0.62 2bq8X1 GLN 227 H -0.11 0.70 0.26 -0.55 8.47 8.77 2bq8X1 GLN 227 HA -0.00 0.27 0.82 -0.75 4.36 4.69 2bq8X1 GLN 227 HB2 0.01 -0.08 -0.24 -0.04 2.15 1.79 2bq8X1 GLN 227 HB3 0.05 0.04 0.05 -0.04 2.02 2.11 2bq8X1 GLN 227 HG2 0.04 0.02 -0.18 -0.04 2.40 2.24 2bq8X1 GLN 227 HG3 0.11 0.08 -0.32 -0.04 2.39 2.21 2bq8X1 GLN 227 HE21 0.10 -0.02 0.00 -0.04 6.97 7.01 2bq8X1 GLN 227 HE22 0.07 0.01 -0.05 -0.04 7.69 7.69 2bq8X1 ASP 228 H -0.01 0.45 0.13 -0.55 8.40 8.42 2bq8X1 ASP 228 HA -1.10 0.23 0.68 -0.75 4.63 3.69 2bq8X1 ASP 228 HB2 -0.38 -0.06 0.15 -0.04 2.71 2.38 2bq8X1 ASP 228 HB3 -0.47 0.03 -0.01 -0.04 2.70 2.20 2bq8X1 GLU 229 H -0.03 0.14 0.14 -0.55 8.60 8.30 2bq8X1 GLU 229 HA 0.02 0.18 0.40 -0.75 4.29 4.14 2bq8X1 GLU 229 HB2 0.05 0.04 0.13 -0.04 2.09 2.27 2bq8X1 GLU 229 HB3 0.10 0.03 0.11 -0.04 1.99 2.18 2bq8X1 GLU 229 HG2 0.06 0.04 -0.17 -0.04 2.34 2.23 2bq8X1 GLU 229 HG3 0.06 0.02 -0.00 -0.04 2.34 2.38 2bq8X1 ASN 230 H 0.02 -0.03 -0.29 -0.55 8.53 7.68 2bq8X1 ASN 230 HA 0.02 0.25 0.84 -0.75 4.76 5.12 2bq8X1 ASN 230 HB2 0.04 -0.10 0.03 -0.04 2.88 2.82 2bq8X1 ASN 230 HB3 0.02 0.12 0.16 -0.04 2.79 3.05 2bq8X1 ASN 230 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 2bq8X1 ASN 230 HD22 0.02 0.10 0.02 -0.04 7.74 7.84 2bq8X1 GLY 231 H 0.01 0.44 -0.35 -0.55 8.43 7.98 2bq8X1 GLY 231 HA2 0.04 0.05 0.23 -0.51 4.01 3.82 2bq8X1 GLY 231 HA3 0.03 0.13 0.35 -0.51 4.01 4.01 2bq8X1 VAL 232 H 0.03 -0.16 -0.44 -0.55 8.24 7.11 2bq8X1 VAL 232 HA -0.01 0.36 0.51 -0.75 4.13 4.24 2bq8X1 VAL 232 HB 0.07 -0.23 0.01 -0.04 2.12 1.93 2bq8X1 VAL 232 HG13 -0.29 0.02 -0.26 -0.04 0.97 0.40 2bq8X1 VAL 232 HG23 0.03 0.05 -0.15 -0.04 0.95 0.84 2bq8X1 GLY 233 H -0.01 0.85 0.48 -0.55 8.43 9.20 2bq8X1 GLY 233 HA2 -0.03 0.15 0.85 -0.51 4.01 4.47 2bq8X1 GLY 233 HA3 0.18 0.01 0.40 -0.51 4.01 4.09 2bq8X1 TYR 234 H -0.12 0.75 0.31 -0.55 8.29 8.67 2bq8X1 TYR 234 HA 0.20 0.25 0.87 -0.75 4.56 5.13 2bq8X1 TYR 234 HB2 0.07 -0.10 0.13 -0.04 3.06 3.12 2bq8X1 TYR 234 HB3 0.22 -0.02 0.03 -0.04 2.98 3.17 2bq8X1 TYR 234 HD2 0.15 0.03 -0.20 -0.04 7.15 7.09 2bq8X1 TYR 234 HE2 0.02 -0.04 -0.11 -0.04 6.85 6.68 2bq8X1 VAL 235 H 0.19 0.61 0.18 -0.55 8.24 8.68 2bq8X1 VAL 235 HA 0.52 0.18 0.96 -0.75 4.13 5.04 2bq8X1 VAL 235 HB 0.14 -0.03 0.13 -0.04 2.12 2.33 2bq8X1 VAL 235 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 2bq8X1 VAL 235 HG23 0.28 0.01 -0.14 -0.04 0.95 1.05 2bq8X1 LEU 236 H 0.40 0.72 0.30 -0.55 8.37 9.24 2bq8X1 LEU 236 HA 0.21 0.20 0.86 -0.75 4.35 4.86 2bq8X1 LEU 236 HB2 0.24 0.04 -0.06 -0.04 1.64 1.82 2bq8X1 LEU 236 HB3 0.24 -0.15 0.14 -0.04 1.64 1.83 2bq8X1 LEU 236 HG 0.19 0.10 -0.12 -0.04 1.64 1.77 2bq8X1 LEU 236 HD13 0.18 -0.04 -0.07 -0.04 0.93 0.96 2bq8X1 LEU 236 HD23 0.19 -0.00 -0.29 -0.04 0.89 0.75 2bq8X1 SER 237 H 0.21 0.87 0.28 -0.55 8.46 9.27 2bq8X1 SER 237 HA 0.30 0.12 0.98 -0.75 4.49 5.13 2bq8X1 SER 237 HB2 0.19 0.02 -0.21 -0.04 3.95 3.91 2bq8X1 SER 237 HB3 0.18 0.03 0.06 -0.04 3.93 4.15 2bq8X1 GLY 238 H 0.26 0.67 0.19 -0.55 8.43 9.01 2bq8X1 GLY 238 HA2 0.32 0.00 0.85 -0.51 4.01 4.67 2bq8X1 GLY 238 HA3 0.32 0.10 0.35 -0.51 4.01 4.27 2bq8X1 ALA 239 H 0.28 0.18 -0.11 -0.55 8.40 8.20 2bq8X1 ALA 239 HA 0.22 0.35 0.91 -0.75 4.34 5.06 2bq8X1 ALA 239 HB3 0.23 -0.01 -0.03 -0.04 1.41 1.55 2bq8X1 GLY 240 H 0.28 0.43 -0.09 -0.55 8.43 8.51 2bq8X1 GLY 240 HA2 0.28 0.10 0.57 -0.51 4.01 4.45 2bq8X1 GLY 240 HA3 0.37 -0.02 0.24 -0.51 4.01 4.09 2bq8X1 ASN 241 H 0.08 0.00 -0.27 -0.55 8.53 7.80 2bq8X1 ASN 241 HA -0.01 -0.01 0.80 -0.75 4.76 4.80 2bq8X1 ASN 241 HB2 0.04 -0.07 -0.22 -0.04 2.88 2.58 2bq8X1 ASN 241 HB3 -0.43 0.20 0.03 -0.04 2.79 2.54 2bq8X1 ASN 241 HD21 -0.65 0.45 -0.12 -0.04 7.03 6.66 2bq8X1 ASN 241 HD22 -1.43 -0.05 -0.25 -0.04 7.74 5.97 2bq8X1 PHE 242 H -0.05 0.14 0.18 -0.55 8.34 8.06 2bq8X1 PHE 242 HA 0.03 0.16 0.82 -0.75 4.62 4.87 2bq8X1 PHE 242 HB2 -0.42 -0.01 0.02 -0.04 3.15 2.70 2bq8X1 PHE 242 HB3 0.01 0.06 0.09 -0.04 3.06 3.18 2bq8X1 PHE 242 HD2 -0.40 0.02 0.00 -0.04 7.28 6.86 2bq8X1 PHE 242 HE2 -0.90 -0.07 -0.07 -0.04 7.38 6.30 2bq8X1 PHE 242 HZ -0.25 0.04 -0.04 -0.04 7.32 7.02 2bq8X1 MET 243 H 0.22 0.24 0.20 -0.55 8.47 8.59 2bq8X1 MET 243 HA 0.18 0.28 0.78 -0.75 4.52 5.01 2bq8X1 MET 243 HB2 0.10 0.01 0.04 -0.04 2.15 2.27 2bq8X1 MET 243 HB3 0.06 0.04 -0.14 -0.04 2.03 1.95 2bq8X1 MET 243 HG2 0.14 -0.01 -0.39 -0.04 2.63 2.33 2bq8X1 MET 243 HG3 0.09 0.06 -0.16 -0.04 2.56 2.51 2bq8X1 MET 243 HE3 -0.06 0.02 -0.27 -0.04 2.10 1.76 2bq8X1 ASP 244 H 0.13 0.64 0.26 -0.55 8.40 8.88 2bq8X1 ASP 244 HA 0.06 0.17 0.79 -0.75 4.63 4.90 2bq8X1 ASP 244 HB2 0.12 0.06 -0.05 -0.04 2.71 2.80 2bq8X1 ASP 244 HB3 0.08 -0.12 0.14 -0.04 2.70 2.76 2bq8X1 PRO 245 HA 0.04 0.11 0.52 -0.51 4.44 4.61 2bq8X1 PRO 245 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.24 2bq8X1 PRO 245 HB3 -0.01 0.08 0.10 -0.04 2.02 2.14 2bq8X1 PRO 245 HG2 -0.00 0.00 -0.04 -0.04 2.03 1.95 2bq8X1 PRO 245 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2bq8X1 PRO 245 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2bq8X1 PRO 245 HD3 0.03 0.20 0.10 -0.04 3.65 3.94 2bq8X1 SER 246 H 0.01 0.02 -0.31 -0.55 8.46 7.64 2bq8X1 SER 246 HA -0.03 0.03 0.36 -0.75 4.49 4.10 2bq8X1 SER 246 HB2 -0.04 0.08 0.07 -0.04 3.95 4.03 2bq8X1 SER 246 HB3 -0.02 -0.11 -0.00 -0.04 3.93 3.76 2bq8X1 LYS 247 H -0.07 0.16 0.12 -0.55 8.42 8.08 2bq8X1 LYS 247 HA -0.15 0.20 0.54 -0.75 4.32 4.16 2bq8X1 LYS 247 HB2 -0.11 0.00 0.09 -0.04 1.87 1.81 2bq8X1 LYS 247 HB3 -0.15 -0.03 0.21 -0.04 1.79 1.79 2bq8X1 LYS 247 HG2 -0.50 0.01 -0.04 -0.04 1.46 0.89 2bq8X1 LYS 247 HG3 -0.16 0.13 -0.17 -0.04 1.46 1.21 2bq8X1 LYS 247 HD2 -0.11 -0.00 -0.01 -0.04 1.69 1.53 2bq8X1 LYS 247 HD3 -0.19 -0.01 0.00 -0.04 1.68 1.44 2bq8X1 LYS 247 HE2 -0.32 -0.03 -0.06 -0.04 2.99 2.54 2bq8X1 LYS 247 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.85 2bq8X1 ARG 248 H -0.07 -0.01 -0.14 -0.55 8.46 7.69 2bq8X1 ARG 248 HA -0.14 0.03 0.28 -0.75 4.34 3.76 2bq8X1 ARG 248 HB2 -0.12 -0.09 0.06 -0.04 1.90 1.70 2bq8X1 ARG 248 HB3 -0.12 0.11 -0.11 -0.04 1.80 1.64 2bq8X1 ARG 248 HG2 -0.81 0.08 -0.32 -0.04 1.67 0.57 2bq8X1 ARG 248 HG3 -0.26 -0.05 0.03 -0.04 1.67 1.35 2bq8X1 ARG 248 HD2 -0.11 -0.09 -0.00 -0.04 3.22 2.97 2bq8X1 ARG 248 HD3 -0.14 0.21 -0.03 -0.04 3.22 3.21 2bq8X1 HIS 249 H 0.03 0.41 -0.48 -0.55 8.41 7.83 2bq8X1 HIS 249 HA -0.01 0.18 0.84 -0.75 4.63 4.88 2bq8X1 HIS 249 HB2 0.01 -0.04 -0.38 -0.04 3.26 2.80 2bq8X1 HIS 249 HB3 0.03 -0.03 0.09 -0.04 3.20 3.25 2bq8X1 HIS 249 HD2 0.02 -0.06 -0.06 -0.04 6.97 6.83 2bq8X1 HIS 249 HE1 -0.03 0.20 -0.08 -0.04 7.75 7.80 2bq8X1 GLN 250 H -0.04 0.56 -0.15 -0.55 8.47 8.30 2bq8X1 GLN 250 HA -0.03 -0.06 0.42 -0.75 4.36 3.93 2bq8X1 GLN 250 HB2 -0.09 0.14 0.21 -0.04 2.15 2.37 2bq8X1 GLN 250 HB3 -0.06 -0.00 0.06 -0.04 2.02 1.97 2bq8X1 GLN 250 HG2 -0.07 0.02 -0.05 -0.04 2.40 2.26 2bq8X1 GLN 250 HG3 -0.08 -0.06 0.08 -0.04 2.39 2.29 2bq8X1 GLN 250 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.84 2bq8X1 GLN 250 HE22 -0.07 -0.00 -0.01 -0.04 7.69 7.57 2bq8X1 ARG 251 H -0.03 0.13 -0.36 -0.55 8.46 7.64 2bq8X1 ARG 251 HA -0.05 0.16 0.54 -0.75 4.34 4.23 2bq8X1 ARG 251 HB2 -0.04 0.01 0.01 -0.04 1.90 1.85 2bq8X1 ARG 251 HB3 -0.03 0.02 0.02 -0.04 1.80 1.77 2bq8X1 ARG 251 HG2 -0.05 0.03 -0.03 -0.04 1.67 1.58 2bq8X1 ARG 251 HG3 -0.05 -0.02 -0.03 -0.04 1.67 1.54 2bq8X1 ARG 251 HD2 -0.04 0.01 0.01 -0.04 3.22 3.17 2bq8X1 ARG 251 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.12 2bq8X1 LYS 252 H 0.05 0.40 -0.30 -0.55 8.42 8.01 2bq8X1 LYS 252 HA 0.04 0.10 0.66 -0.75 4.32 4.37 2bq8X1 LYS 252 HB2 0.18 0.14 0.09 -0.04 1.87 2.24 2bq8X1 LYS 252 HB3 0.16 -0.03 0.14 -0.04 1.79 2.01 2bq8X1 LYS 252 HG2 0.12 -0.08 -0.00 -0.04 1.46 1.46 2bq8X1 LYS 252 HG3 0.29 0.02 0.01 -0.04 1.46 1.74 2bq8X1 LYS 252 HD2 0.09 0.00 0.00 -0.04 1.69 1.74 2bq8X1 LYS 252 HD3 0.05 0.04 -0.24 -0.04 1.68 1.48 2bq8X1 LYS 252 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2bq8X1 LYS 252 HE3 0.07 0.00 -0.03 -0.04 2.99 3.00 2bq8X1 VAL 253 H -0.05 0.26 -0.43 -0.55 8.24 7.47 2bq8X1 VAL 253 HA -0.29 0.16 0.82 -0.75 4.13 4.07 2bq8X1 VAL 253 HB -0.09 0.09 0.02 -0.04 2.12 2.09 2bq8X1 VAL 253 HG13 -0.29 0.01 -0.17 -0.04 0.97 0.48 2bq8X1 VAL 253 HG23 0.15 -0.03 -0.32 -0.04 0.95 0.72 2bq8X1 PRO 254 HA -0.42 0.01 0.38 -0.51 4.44 3.90 2bq8X1 PRO 254 HB2 -2.09 -0.01 0.00 -0.04 2.28 0.14 2bq8X1 PRO 254 HB3 -0.69 0.04 0.07 -0.04 2.02 1.40 2bq8X1 PRO 254 HG2 -1.32 0.00 0.05 -0.04 2.03 0.71 2bq8X1 PRO 254 HG3 -0.60 0.07 0.04 -0.04 2.03 1.50 2bq8X1 PRO 254 HD2 -1.93 0.01 0.14 -0.04 3.68 1.86 2bq8X1 PRO 254 HD3 -1.01 0.28 0.17 -0.04 3.65 3.06 2bq8X1 ASN 255 H -0.25 0.09 0.18 -0.55 8.53 8.00 2bq8X1 ASN 255 HA -0.14 0.04 0.55 -0.75 4.76 4.45 2bq8X1 ASN 255 HB2 -0.11 0.03 0.18 -0.04 2.88 2.93 2bq8X1 ASN 255 HB3 -0.11 -0.00 0.11 -0.04 2.79 2.75 2bq8X1 ASN 255 HD21 -0.04 0.00 0.04 -0.04 7.03 6.99 2bq8X1 ASN 255 HD22 -0.07 0.03 0.10 -0.04 7.74 7.76 2bq8X1 GLY 256 H -0.05 0.11 0.17 -0.55 8.43 8.12 2bq8X1 GLY 256 HA2 0.02 0.02 0.34 -0.51 4.01 3.89 2bq8X1 GLY 256 HA3 0.04 0.13 0.60 -0.51 4.01 4.27 2bq8X1 TYR 257 H 0.02 0.34 -0.28 -0.55 8.29 7.83 2bq8X1 TYR 257 HA -0.10 0.40 0.50 -0.75 4.56 4.60 2bq8X1 TYR 257 HB2 -0.31 0.12 0.03 -0.04 3.06 2.85 2bq8X1 TYR 257 HB3 -0.29 -0.16 -0.15 -0.04 2.98 2.34 2bq8X1 TYR 257 HD2 -0.80 -0.02 -0.21 -0.04 7.15 6.08 2bq8X1 TYR 257 HE2 -0.66 -0.01 -0.03 -0.04 6.85 6.11 2bq8X1 LEU 258 H 0.02 0.07 -0.03 -0.55 8.37 7.88 2bq8X1 LEU 258 HA 0.02 -0.02 0.41 -0.75 4.35 4.01 2bq8X1 LEU 258 HB2 -0.02 -0.04 0.03 -0.04 1.64 1.58 2bq8X1 LEU 258 HB3 -0.02 0.01 0.06 -0.04 1.64 1.65 2bq8X1 LEU 258 HG -0.01 0.06 -0.40 -0.04 1.64 1.24 2bq8X1 LEU 258 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2bq8X1 LEU 258 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 2bq8X1 ARG 259 H 0.05 0.55 0.56 -0.55 8.46 9.08 2bq8X1 ARG 259 HA 0.10 0.18 0.93 -0.75 4.34 4.80 2bq8X1 ARG 259 HB2 0.44 0.03 0.04 -0.04 1.90 2.36 2bq8X1 ARG 259 HB3 0.39 -0.06 0.05 -0.04 1.80 2.15 2bq8X1 ARG 259 HG2 0.12 0.14 -0.07 -0.04 1.67 1.81 2bq8X1 ARG 259 HG3 0.39 -0.05 -0.08 -0.04 1.67 1.89 2bq8X1 ARG 259 HD2 0.20 -0.08 0.01 -0.04 3.22 3.31 2bq8X1 ARG 259 HD3 0.13 0.05 -0.03 -0.04 3.22 3.33 2bq8X1 PHE 260 H 0.00 0.37 0.34 -0.55 8.34 8.50 2bq8X1 PHE 260 HA -0.30 0.14 0.76 -0.75 4.62 4.46 2bq8X1 PHE 260 HB2 -1.87 0.16 -0.11 -0.04 3.15 1.29 2bq8X1 PHE 260 HB3 -1.10 -0.06 -0.02 -0.04 3.06 1.84 2bq8X1 PHE 260 HD2 -0.59 -0.02 -0.16 -0.04 7.28 6.48 2bq8X1 PHE 260 HE2 -0.37 0.00 -0.22 -0.04 7.38 6.75 2bq8X1 PHE 260 HZ -0.18 -0.06 -0.20 -0.04 7.32 6.84 2bq8X1 HIS 261 H -0.54 0.34 0.18 -0.55 8.41 7.85 2bq8X1 HIS 261 HA -0.57 0.28 0.84 -0.75 4.63 4.43 2bq8X1 HIS 261 HB2 -0.19 -0.00 0.00 -0.04 3.26 3.04 2bq8X1 HIS 261 HB3 -0.21 -0.00 0.02 -0.04 3.20 2.96 2bq8X1 HIS 261 HD2 -0.08 -0.06 -0.11 -0.04 6.97 6.68 2bq8X1 HIS 261 HE1 -0.11 -0.00 -0.13 -0.04 7.75 7.46 2bq8X1 TYR 262 H -0.75 0.75 0.26 -0.55 8.29 7.99 2bq8X1 TYR 262 HA -0.48 0.08 0.70 -0.75 4.56 4.11 2bq8X1 TYR 262 HB2 -0.37 0.10 -0.11 -0.04 3.06 2.64 2bq8X1 TYR 262 HB3 -0.19 -0.03 0.11 -0.04 2.98 2.83 2bq8X1 TYR 262 HD2 -0.00 0.05 -0.03 -0.04 7.15 7.13 2bq8X1 TYR 262 HE2 0.04 0.01 -0.01 -0.04 6.85 6.85 2bq8X1 GLY 263 H -0.56 0.15 0.08 -0.55 8.43 7.56 2bq8X1 GLY 263 HA2 -0.19 0.18 0.70 -0.51 4.01 4.19 2bq8X1 GLY 263 HA3 -0.12 0.12 0.30 -0.51 4.01 3.80 2bq8X1 THR 264 H -0.85 0.06 0.03 -0.55 8.28 6.98 2bq8X1 THR 264 HA -0.17 0.03 0.33 -0.75 4.39 3.82 2bq8X1 THR 264 HB -0.44 -0.02 0.09 -0.04 4.32 3.90 2bq8X1 THR 264 HG23 -0.05 -0.04 -0.07 -0.04 1.22 1.02 2bq8X1 GLU 265 H -0.05 0.12 0.20 -0.55 8.60 8.32 2bq8X1 GLU 265 HA 0.00 0.12 0.37 -0.75 4.29 4.03 2bq8X1 GLU 265 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.13 2bq8X1 GLU 265 HB3 0.01 0.05 0.01 -0.04 1.99 2.01 2bq8X1 GLU 265 HG2 0.00 0.02 0.06 -0.04 2.34 2.39 2bq8X1 GLU 265 HG3 -0.00 0.04 0.10 -0.04 2.34 2.44 2bq8X1 ASP 266 H -0.01 0.01 -0.23 -0.55 8.40 7.62 2bq8X1 ASP 266 HA 0.03 0.29 0.79 -0.75 4.63 4.99 2bq8X1 ASP 266 HB2 0.03 0.03 0.15 -0.04 2.71 2.89 2bq8X1 ASP 266 HB3 0.02 0.00 0.00 -0.04 2.70 2.69 2bq8X1 SER 267 H 0.02 0.40 -0.47 -0.55 8.46 7.86 2bq8X1 SER 267 HA 0.12 0.07 0.63 -0.75 4.49 4.57 2bq8X1 SER 267 HB2 0.11 -0.06 0.04 -0.04 3.95 4.00 2bq8X1 SER 267 HB3 0.07 0.21 0.02 -0.04 3.93 4.19 2bq8X1 LEU 268 H 0.13 0.10 0.13 -0.55 8.37 8.18 2bq8X1 LEU 268 HA 0.10 0.14 0.56 -0.75 4.35 4.40 2bq8X1 LEU 268 HB2 0.10 -0.11 0.03 -0.04 1.64 1.63 2bq8X1 LEU 268 HB3 0.10 0.05 0.06 -0.04 1.64 1.81 2bq8X1 LEU 268 HG 0.08 0.02 -0.06 -0.04 1.64 1.64 2bq8X1 LEU 268 HD13 0.06 0.00 -0.09 -0.04 0.93 0.87 2bq8X1 LEU 268 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 2bq8X1 GLY 269 H 0.18 -0.09 -0.46 -0.55 8.43 7.52 2bq8X1 GLY 269 HA2 0.20 -0.02 0.21 -0.51 4.01 3.90 2bq8X1 GLY 269 HA3 0.18 0.37 0.69 -0.51 4.01 4.74 2bq8X1 GLY 270 H 0.24 0.67 0.21 -0.55 8.43 9.01 2bq8X1 GLY 270 HA2 0.28 0.05 0.40 -0.51 4.01 4.23 2bq8X1 GLY 270 HA3 0.14 0.05 0.42 -0.51 4.01 4.11 2bq8X1 PHE 271 H -0.21 0.61 0.32 -0.55 8.34 8.51 2bq8X1 PHE 271 HA 0.13 0.05 0.81 -0.75 4.62 4.85 2bq8X1 PHE 271 HB2 0.03 0.11 0.07 -0.04 3.15 3.32 2bq8X1 PHE 271 HB3 0.09 -0.00 -0.23 -0.04 3.06 2.88 2bq8X1 PHE 271 HD2 0.03 0.00 -0.26 -0.04 7.28 7.01 2bq8X1 PHE 271 HE2 -0.02 0.01 -0.22 -0.04 7.38 7.11 2bq8X1 PHE 271 HZ -0.06 0.08 -0.29 -0.04 7.32 7.01 2bq8X1 ALA 272 H 0.17 0.60 0.36 -0.55 8.40 8.99 2bq8X1 ALA 272 HA -0.32 0.25 1.14 -0.75 4.34 4.65 2bq8X1 ALA 272 HB3 -0.33 -0.00 0.00 -0.04 1.41 1.04 2bq8X1 TYR 273 H -0.18 0.83 0.39 -0.55 8.29 8.78 2bq8X1 TYR 273 HA -0.20 0.23 1.07 -0.75 4.56 4.90 2bq8X1 TYR 273 HB2 -0.04 -0.05 -0.03 -0.04 3.06 2.90 2bq8X1 TYR 273 HB3 -0.19 -0.04 0.18 -0.04 2.98 2.89 2bq8X1 TYR 273 HD2 -0.13 -0.09 -0.12 -0.04 7.15 6.78 2bq8X1 TYR 273 HE2 -0.13 0.05 -0.13 -0.04 6.85 6.59 2bq8X1 VAL 274 H -0.95 0.87 0.40 -0.55 8.24 8.00 2bq8X1 VAL 274 HA -0.56 0.32 1.15 -0.75 4.13 4.28 2bq8X1 VAL 274 HB -2.29 -0.03 0.04 -0.04 2.12 -0.20 2bq8X1 VAL 274 HG13 -0.42 0.01 -0.19 -0.04 0.97 0.32 2bq8X1 VAL 274 HG23 -0.52 -0.02 -0.22 -0.04 0.95 0.14 2bq8X1 GLU 275 H -0.42 0.64 0.37 -0.55 8.60 8.64 2bq8X1 GLU 275 HA -0.40 0.32 0.99 -0.75 4.29 4.44 2bq8X1 GLU 275 HB2 -0.22 -0.11 0.13 -0.04 2.09 1.85 2bq8X1 GLU 275 HB3 -0.19 0.03 -0.03 -0.04 1.99 1.76 2bq8X1 GLU 275 HG2 -0.32 0.10 -0.11 -0.04 2.34 1.98 2bq8X1 GLU 275 HG3 -0.58 -0.09 -0.46 -0.04 2.34 1.17 2bq8X1 ILE 276 H -0.22 0.70 0.31 -0.55 8.25 8.49 2bq8X1 ILE 276 HA -0.30 0.24 1.18 -0.75 4.18 4.54 2bq8X1 ILE 276 HB -0.21 -0.08 0.14 -0.04 1.89 1.70 2bq8X1 ILE 276 HG12 -0.33 0.03 -0.10 -0.04 1.49 1.05 2bq8X1 ILE 276 HG13 -0.20 -0.05 -0.35 -0.04 1.21 0.56 2bq8X1 ILE 276 HG23 -0.86 0.01 -0.19 -0.04 0.93 -0.14 2bq8X1 ILE 276 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 2bq8X1 SER 277 H -0.13 0.61 0.33 -0.55 8.46 8.72 2bq8X1 SER 277 HA -0.04 0.30 0.96 -0.75 4.49 4.95 2bq8X1 SER 277 HB2 -0.01 0.04 0.21 -0.04 3.95 4.15 2bq8X1 SER 277 HB3 -0.05 0.06 -0.01 -0.04 3.93 3.89 2bq8X1 SER 278 H 0.03 0.25 0.17 -0.55 8.46 8.37 2bq8X1 SER 278 HA 0.16 0.09 0.35 -0.75 4.49 4.34 2bq8X1 SER 278 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 2bq8X1 SER 278 HB3 0.05 -0.00 0.14 -0.04 3.93 4.08 2bq8X1 LYS 279 H 0.06 -0.07 -0.46 -0.55 8.42 7.39 2bq8X1 LYS 279 HA 0.05 0.20 0.73 -0.75 4.32 4.54 2bq8X1 LYS 279 HB2 0.02 -0.01 0.01 -0.04 1.87 1.84 2bq8X1 LYS 279 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2bq8X1 LYS 279 HG2 0.02 0.01 -0.24 -0.04 1.46 1.21 2bq8X1 LYS 279 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 2bq8X1 LYS 279 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.62 2bq8X1 LYS 279 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 2bq8X1 LYS 279 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.87 2bq8X1 LYS 279 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 2bq8X1 GLU 280 H 0.07 0.11 0.05 -0.55 8.60 8.28 2bq8X1 GLU 280 HA 0.15 0.18 0.73 -0.75 4.29 4.60 2bq8X1 GLU 280 HB2 0.01 0.06 -0.23 -0.04 2.09 1.90 2bq8X1 GLU 280 HB3 0.02 0.02 -0.39 -0.04 1.99 1.60 2bq8X1 GLU 280 HG2 -0.02 -0.14 -0.08 -0.04 2.34 2.06 2bq8X1 GLU 280 HG3 -0.05 0.01 -0.45 -0.04 2.34 1.81 2bq8X1 MET 281 H 0.08 0.79 0.29 -0.55 8.47 9.09 2bq8X1 MET 281 HA -0.20 0.29 1.10 -0.75 4.52 4.96 2bq8X1 MET 281 HB2 -0.24 -0.01 0.08 -0.04 2.15 1.94 2bq8X1 MET 281 HB3 0.03 0.05 0.20 -0.04 2.03 2.26 2bq8X1 MET 281 HG2 -0.09 -0.08 -0.31 -0.04 2.63 2.12 2bq8X1 MET 281 HG3 -0.19 0.09 -0.13 -0.04 2.56 2.29 2bq8X1 MET 281 HE3 0.02 -0.02 -0.19 -0.04 2.10 1.87 2bq8X1 THR 282 H -0.18 0.62 0.31 -0.55 8.28 8.49 2bq8X1 THR 282 HA -0.15 0.30 1.24 -0.75 4.39 5.03 2bq8X1 THR 282 HB -0.16 0.02 0.04 -0.04 4.32 4.18 2bq8X1 THR 282 HG23 -0.10 -0.00 -0.11 -0.04 1.22 0.96 2bq8X1 VAL 283 H -0.22 0.57 0.32 -0.55 8.24 8.36 2bq8X1 VAL 283 HA -0.30 0.28 1.02 -0.75 4.13 4.38 2bq8X1 VAL 283 HB -0.21 -0.06 0.10 -0.04 2.12 1.91 2bq8X1 VAL 283 HG13 -0.43 -0.02 -0.21 -0.04 0.97 0.26 2bq8X1 VAL 283 HG23 -0.13 0.01 -0.25 -0.04 0.95 0.54 2bq8X1 THR 284 H -0.23 0.87 0.37 -0.55 8.28 8.74 2bq8X1 THR 284 HA -0.14 0.28 1.19 -0.75 4.39 4.97 2bq8X1 THR 284 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 2bq8X1 THR 284 HG23 -0.12 -0.00 -0.10 -0.04 1.22 0.96 2bq8X1 TYR 285 H 0.09 0.69 0.36 -0.55 8.29 8.88 2bq8X1 TYR 285 HA -0.13 0.23 0.99 -0.75 4.56 4.89 2bq8X1 TYR 285 HB2 -0.25 -0.07 0.15 -0.04 3.06 2.85 2bq8X1 TYR 285 HB3 -0.00 -0.02 -0.05 -0.04 2.98 2.87 2bq8X1 TYR 285 HD2 0.10 0.06 -0.14 -0.04 7.15 7.12 2bq8X1 TYR 285 HE2 0.21 0.10 -0.10 -0.04 6.85 7.02 2bq8X1 ILE 286 H -0.38 0.71 0.34 -0.55 8.25 8.37 2bq8X1 ILE 286 HA -0.22 0.19 0.91 -0.75 4.18 4.31 2bq8X1 ILE 286 HB -1.29 -0.03 -0.00 -0.04 1.89 0.53 2bq8X1 ILE 286 HG12 -0.22 0.00 -0.25 -0.04 1.49 0.99 2bq8X1 ILE 286 HG13 -0.29 -0.04 -0.50 -0.04 1.21 0.34 2bq8X1 ILE 286 HG23 -0.19 0.03 -0.30 -0.04 0.93 0.43 2bq8X1 ILE 286 HD13 -0.22 0.01 -0.14 -0.04 0.88 0.50 2bq8X1 GLU 287 H -0.14 0.71 0.29 -0.55 8.60 8.92 2bq8X1 GLU 287 HA 0.00 0.19 0.74 -0.75 4.29 4.46 2bq8X1 GLU 287 HB2 -0.16 0.09 0.13 -0.04 2.09 2.11 2bq8X1 GLU 287 HB3 -0.03 -0.21 0.12 -0.04 1.99 1.83 2bq8X1 GLU 287 HG2 0.11 0.00 0.20 -0.04 2.34 2.62 2bq8X1 GLU 287 HG3 0.06 0.03 0.06 -0.04 2.34 2.45 2bq8X1 ALA 288 H 0.13 0.70 0.17 -0.55 8.40 8.86 2bq8X1 ALA 288 HA 0.22 0.12 0.21 -0.75 4.34 4.14 2bq8X1 ALA 288 HB3 0.15 -0.02 -0.27 -0.04 1.41 1.23 2bq8X1 SER 289 H 0.07 -0.02 -0.38 -0.55 8.46 7.58 2bq8X1 SER 289 HA 0.05 0.14 0.52 -0.75 4.49 4.44 2bq8X1 SER 289 HB2 0.04 0.06 0.07 -0.04 3.95 4.07 2bq8X1 SER 289 HB3 0.06 -0.06 0.06 -0.04 3.93 3.95 2bq8X1 GLY 290 H 0.03 0.55 -0.35 -0.55 8.43 8.11 2bq8X1 GLY 290 HA2 0.02 0.06 0.17 -0.51 4.01 3.74 2bq8X1 GLY 290 HA3 0.01 0.16 0.67 -0.51 4.01 4.35 2bq8X1 LYS 291 H -0.02 -0.05 -0.03 -0.55 8.42 7.76 2bq8X1 LYS 291 HA -0.04 0.19 0.75 -0.75 4.32 4.46 2bq8X1 LYS 291 HB2 -0.02 0.02 -0.05 -0.04 1.87 1.78 2bq8X1 LYS 291 HB3 -0.05 -0.14 0.04 -0.04 1.79 1.61 2bq8X1 LYS 291 HG2 -0.02 -0.06 -0.06 -0.04 1.46 1.27 2bq8X1 LYS 291 HG3 -0.05 0.25 -0.23 -0.04 1.46 1.38 2bq8X1 LYS 291 HD2 -0.03 -0.00 0.08 -0.04 1.69 1.69 2bq8X1 LYS 291 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 2bq8X1 LYS 291 HE2 -0.02 0.15 0.04 -0.04 2.99 3.12 2bq8X1 LYS 291 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2bq8X1 SER 292 H -0.07 0.19 0.15 -0.55 8.46 8.19 2bq8X1 SER 292 HA -0.12 0.14 0.81 -0.75 4.49 4.56 2bq8X1 SER 292 HB2 -0.07 -0.01 0.15 -0.04 3.95 3.98 2bq8X1 SER 292 HB3 -0.09 -0.01 -0.09 -0.04 3.93 3.70 2bq8X1 LEU 293 H -0.11 0.81 0.40 -0.55 8.37 8.93 2bq8X1 LEU 293 HA -0.08 0.15 0.70 -0.75 4.35 4.36 2bq8X1 LEU 293 HB2 -0.10 0.04 -0.01 -0.04 1.64 1.52 2bq8X1 LEU 293 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.50 2bq8X1 LEU 293 HG -0.20 0.05 -0.11 -0.04 1.64 1.34 2bq8X1 LEU 293 HD13 -0.42 -0.03 -0.17 -0.04 0.93 0.27 2bq8X1 LEU 293 HD23 -0.44 -0.01 -0.08 -0.04 0.89 0.32 2bq8X1 PHE 294 H -0.11 0.25 0.20 -0.55 8.34 8.12 2bq8X1 PHE 294 HA -0.27 0.12 0.62 -0.75 4.62 4.34 2bq8X1 PHE 294 HB2 -1.46 0.11 -0.34 -0.04 3.15 1.42 2bq8X1 PHE 294 HB3 -1.21 -0.11 -0.10 -0.04 3.06 1.60 2bq8X1 PHE 294 HD2 -0.28 -0.01 -0.07 -0.04 7.28 6.88 2bq8X1 PHE 294 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.23 2bq8X1 PHE 294 HZ 0.11 0.02 -0.09 -0.04 7.32 7.32 2bq8X1 LYS 295 H -0.81 0.31 0.19 -0.55 8.42 7.55 2bq8X1 LYS 295 HA -0.31 0.35 1.08 -0.75 4.32 4.69 2bq8X1 LYS 295 HB2 -0.21 -0.04 -0.09 -0.04 1.87 1.48 2bq8X1 LYS 295 HB3 -0.28 -0.02 0.07 -0.04 1.79 1.52 2bq8X1 LYS 295 HG2 -0.22 -0.00 -0.21 -0.04 1.46 0.98 2bq8X1 LYS 295 HG3 -0.20 0.06 -0.05 -0.04 1.46 1.23 2bq8X1 LYS 295 HD2 -0.12 -0.02 -0.07 -0.04 1.69 1.44 2bq8X1 LYS 295 HD3 -0.13 -0.02 -0.08 -0.04 1.68 1.41 2bq8X1 LYS 295 HE2 -0.12 -0.00 -0.11 -0.04 2.99 2.71 2bq8X1 LYS 295 HE3 -0.12 0.01 -0.12 -0.04 2.99 2.72 2bq8X1 THR 296 H -0.35 0.56 0.34 -0.55 8.28 8.29 2bq8X1 THR 296 HA -0.37 0.18 0.79 -0.75 4.39 4.22 2bq8X1 THR 296 HB -0.63 -0.03 -0.19 -0.04 4.32 3.43 2bq8X1 THR 296 HG23 -0.86 0.02 -0.10 -0.04 1.22 0.23 2bq8X1 ARG 297 H -0.13 0.23 0.17 -0.55 8.46 8.18 2bq8X1 ARG 297 HA -0.10 0.23 1.07 -0.75 4.34 4.78 2bq8X1 ARG 297 HB2 -0.06 -0.02 0.08 -0.04 1.90 1.86 2bq8X1 ARG 297 HB3 -0.04 0.04 -0.13 -0.04 1.80 1.63 2bq8X1 ARG 297 HG2 -0.08 0.02 -0.13 -0.04 1.67 1.43 2bq8X1 ARG 297 HG3 -0.12 -0.06 -0.37 -0.04 1.67 1.07 2bq8X1 ARG 297 HD2 -0.07 -0.01 -0.07 -0.04 3.22 3.03 2bq8X1 ARG 297 HD3 -0.05 0.02 -0.09 -0.04 3.22 3.06 2bq8X1 LEU 298 H -0.02 0.83 0.32 -0.55 8.37 8.95 2bq8X1 LEU 298 HA 0.05 0.22 0.97 -0.75 4.35 4.83 2bq8X1 LEU 298 HB2 0.06 -0.04 0.23 -0.04 1.64 1.85 2bq8X1 LEU 298 HB3 0.10 0.13 0.09 -0.04 1.64 1.91 2bq8X1 LEU 298 HG 0.09 -0.11 -0.23 -0.04 1.64 1.35 2bq8X1 LEU 298 HD13 0.16 -0.03 -0.07 -0.04 0.93 0.95 2bq8X1 LEU 298 HD23 0.16 0.02 0.09 -0.04 0.89 1.12 2bq8X1 PRO 299 HA 0.05 0.03 0.49 -0.51 4.44 4.50 2bq8X1 PRO 299 HB2 0.02 0.18 0.03 -0.04 2.28 2.47 2bq8X1 PRO 299 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 2bq8X1 PRO 299 HG2 0.03 0.07 0.03 -0.04 2.03 2.12 2bq8X1 PRO 299 HG3 0.02 -0.01 0.07 -0.04 2.03 2.07 2bq8X1 PRO 299 HD2 0.05 0.12 0.26 -0.04 3.68 4.07 2bq8X1 PRO 299 HD3 0.03 0.13 0.12 -0.04 3.65 3.89 2bq8X1 ARG 300 H 0.06 0.52 0.32 -0.55 8.46 8.82 2bq8X1 ARG 300 HA -0.21 0.00 0.53 -0.75 4.34 3.91 2bq8X1 ARG 300 HB2 0.05 -0.05 -0.18 -0.04 1.90 1.67 2bq8X1 ARG 300 HB3 -0.02 -0.02 0.13 -0.04 1.80 1.85 2bq8X1 ARG 300 HG2 -0.13 -0.08 -0.17 -0.04 1.67 1.25 2bq8X1 ARG 300 HG3 -0.40 0.12 0.04 -0.04 1.67 1.38 2bq8X1 ARG 300 HD2 -0.29 -0.07 -0.07 -0.04 3.22 2.74 2bq8X1 ARG 300 HD3 -0.02 0.32 0.07 -0.04 3.22 3.55 2bq8X1 ARG 301 H -0.21 0.17 0.20 -0.55 8.46 8.07 2bq8X1 ARG 301 HA -0.05 0.13 0.90 -0.75 4.34 4.57 2bq8X1 ARG 301 HB2 -0.03 0.05 -0.01 -0.04 1.90 1.87 2bq8X1 ARG 301 HB3 -0.02 0.02 -0.04 -0.04 1.80 1.72 2bq8X1 ARG 301 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.58 2bq8X1 ARG 301 HG3 -0.07 0.04 -0.07 -0.04 1.67 1.53 2bq8X1 ARG 301 HD2 0.00 0.10 -0.15 -0.04 3.22 3.13 2bq8X1 ARG 301 HD3 -0.01 -0.00 -0.08 -0.04 3.22 3.09 2bq8X1 ALA 302 H -0.03 0.10 0.10 -0.55 8.40 8.02 2bq8X1 ALA 302 HA -0.04 0.08 0.77 -0.75 4.34 4.39 2bq8X1 ALA 302 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.46 2bq8X1 ARG 303 H -0.04 0.17 0.10 -0.55 8.46 8.13 2bq8X1 ARG 303 HA -0.01 0.08 0.54 -0.75 4.34 4.20 2bq8X1 ARG 303 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.88 2bq8X1 ARG 303 HB3 0.02 0.17 0.01 -0.04 1.80 1.95 2bq8X1 ARG 303 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.66 2bq8X1 ARG 303 HG3 -0.07 0.05 0.06 -0.04 1.67 1.66 2bq8X1 ARG 303 HD2 0.00 -0.26 -0.07 -0.04 3.22 2.85 2bq8X1 ARG 303 HD3 -0.00 0.24 -0.13 -0.04 3.22 3.28 2bq8X1 PRO 304 HA 0.02 0.03 0.30 -0.51 4.44 4.27 2bq8X1 PRO 304 HB2 0.09 0.04 0.08 -0.04 2.28 2.45 2bq8X1 PRO 304 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 2bq8X1 PRO 304 HG2 0.12 0.15 -0.04 -0.04 2.03 2.22 2bq8X1 PRO 304 HG3 0.02 0.20 0.05 -0.04 2.03 2.26 2bq8X1 PRO 304 HD2 0.03 0.16 0.01 -0.04 3.68 3.84 2bq8X1 PRO 304 HD3 0.01 0.10 0.05 -0.04 3.65 3.77