============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. TYR 36 0.840 96.189 64.950 80.199 -99.200 -91.000 PHE 37 1.000 92.430 63.649 83.952 -99.200 -91.000 TRP 42 1.040 86.637 48.907 75.713 -99.200 -91.000 TRP6 42 1.020 85.225 50.589 76.601 -99.200 -91.000 TYR 48 0.840 80.946 55.578 78.504 -99.200 -91.000 TYR 54 0.840 88.774 60.233 87.181 -99.200 -91.000 TRP 61 1.040 86.435 62.351 101.674 -99.200 -91.000 TRP6 61 1.020 84.162 61.891 102.140 -99.200 -91.000 TRP 68 1.040 92.498 69.231 98.039 -99.200 -91.000 TRP6 68 1.020 92.062 70.743 99.805 -99.200 -91.000 TRP 71 1.040 80.911 65.682 100.057 -99.200 -91.000 TRP6 71 1.020 81.407 65.769 97.747 -99.200 -91.000 PHE 75 1.000 71.796 65.153 102.637 -99.200 -91.000 HIS 76 0.900 69.528 71.420 108.823 -99.200 -91.000 TRP 82 1.040 76.958 61.807 95.515 -99.200 -91.000 TRP6 82 1.020 77.490 63.671 94.158 -99.200 -91.000 TRP 94 1.040 82.614 53.589 94.974 -99.200 -91.000 TRP6 94 1.020 81.055 51.836 94.623 -99.200 -91.000 PHE 95 1.000 85.272 58.515 89.940 -99.200 -91.000 HIS 97 0.900 79.521 50.414 84.918 -99.200 -91.000 TRP 104 1.040 78.591 60.310 74.490 -99.200 -91.000 TRP6 104 1.020 78.177 62.547 73.827 -99.200 -91.000 HIS 105 0.900 70.949 63.361 77.166 -99.200 -91.000 TYR 108 0.840 69.104 56.372 77.253 -99.200 -91.000 TRP 116 1.040 58.577 59.033 69.772 -99.200 -91.000 TRP6 116 1.020 56.551 57.904 70.262 -99.200 -91.000 TYR 118 0.840 60.481 50.203 62.680 -99.200 -91.000 PHE 122 1.000 54.487 47.460 64.227 -99.200 -91.000 TYR 126 0.840 48.795 45.666 63.977 -99.200 -91.000 TRP 139 1.040 46.697 37.795 73.171 -99.200 -91.000 TRP6 139 1.020 47.871 36.557 74.808 -99.200 -91.000 PHE 143 1.000 44.572 35.614 78.907 -99.200 -91.000 TYR 147 0.840 44.928 38.652 83.586 -99.200 -91.000 TRP 148 1.040 51.707 44.033 77.316 -99.200 -91.000 TRP6 148 1.020 53.808 43.264 78.104 -99.200 -91.000 PHE 151 1.000 55.847 42.914 83.144 -99.200 -91.000 PHE 153 1.000 49.448 50.218 87.010 -99.200 -91.000 TYR 156 0.840 55.351 54.609 87.828 -99.200 -91.000 PHE 159 1.000 60.879 56.016 86.612 -99.200 -91.000 HIS 162 0.900 66.475 51.395 88.185 -99.200 -91.000 PHE 180 1.000 71.852 57.083 79.800 -99.200 -91.000 TRP 181 1.040 71.548 49.970 83.625 -99.200 -91.000 TRP6 181 1.020 72.905 49.396 85.477 -99.200 -91.000 PHE 183 1.000 64.093 58.632 80.189 -99.200 -91.000 PHE 198 1.000 47.728 50.852 66.825 -99.200 -91.000 PHE 206 1.000 41.872 47.521 74.273 -99.200 -91.000 TRP 217 1.040 50.660 46.864 90.445 -99.200 -91.000 TRP6 217 1.020 52.416 45.321 90.047 -99.200 -91.000 TYR 223 0.840 50.804 40.684 86.658 -99.200 -91.000 TRP 234 1.040 59.667 53.012 94.822 -99.200 -91.000 TRP6 234 1.020 57.467 53.344 94.027 -99.200 -91.000 PHE 238 1.000 65.364 53.756 103.400 -99.200 -91.000 TRP 240 1.040 74.621 53.731 95.948 -99.200 -91.000 TRP6 240 1.020 76.021 53.156 94.126 -99.200 -91.000 PHE 245 1.000 73.248 41.338 92.901 -99.200 -91.000 HIS 248 0.900 68.185 46.677 86.324 -99.200 -91.000 TYR 251 0.840 60.420 41.316 90.634 -99.200 -91.000 PHE 255 1.000 56.845 38.590 87.901 -99.200 -91.000 PHE 258 1.000 57.270 32.098 83.303 -99.200 -91.000 PHE 263 1.000 50.987 34.472 79.981 -99.200 -91.000 PHE 264 1.000 51.469 39.036 79.012 -99.200 -91.000 PHE 271 1.000 45.723 32.990 72.701 -99.200 -91.000 PHE 278 1.000 57.206 47.662 66.760 -99.200 -91.000 PHE 279 1.000 54.191 48.777 71.114 -99.200 -91.000 TYR 286 0.840 64.264 49.789 75.185 -99.200 -91.000 PHE 287 1.000 66.872 41.107 81.142 -99.200 -91.000 TYR 298 0.840 75.720 45.976 90.760 -99.200 -91.000 TYR 299 0.840 77.467 39.541 87.955 -99.200 -91.000 PHE 308 1.000 87.812 46.796 99.606 -99.200 -91.000 TYR 311 0.840 82.183 43.841 102.100 -99.200 -91.000 TRP 319 1.040 72.536 42.917 99.188 -99.200 -91.000 TRP6 319 1.020 73.753 44.524 97.951 -99.200 -91.000 TRP 323 1.040 66.052 41.802 97.547 -99.200 -91.000 TRP6 323 1.020 63.889 42.676 97.954 -99.200 -91.000 PHE 334 1.000 52.769 35.707 84.823 -99.200 -91.000 PHE 338 1.000 51.514 29.832 82.239 -99.200 -91.000 TYR 356 0.840 63.718 22.776 85.087 -99.200 -91.000 TRP 362 1.040 69.193 34.570 88.323 -99.200 -91.000 TRP6 362 1.020 69.244 33.094 90.164 -99.200 -91.000 TYR 366 0.840 71.564 38.079 85.284 -99.200 -91.000 PHE 372 1.000 72.242 32.190 95.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvdC1 SER 2 HA 0.00 -0.03 0.20 -0.75 4.49 3.91 1xvdC1 SER 2 HB2 0.00 -0.10 0.02 -0.04 3.95 3.84 1xvdC1 SER 2 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 1xvdC1 MET 3 H 0.00 0.11 0.11 -0.55 8.47 8.14 1xvdC1 MET 3 HA 0.00 0.13 0.46 -0.75 4.52 4.37 1xvdC1 MET 3 HB2 0.00 0.00 0.12 -0.04 2.15 2.23 1xvdC1 MET 3 HB3 0.00 -0.04 0.10 -0.04 2.03 2.06 1xvdC1 MET 3 HG2 0.00 0.02 -0.13 -0.04 2.63 2.49 1xvdC1 MET 3 HG3 0.00 0.02 0.07 -0.04 2.56 2.61 1xvdC1 MET 3 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1xvdC1 LEU 4 H 0.00 -0.00 -0.12 -0.55 8.37 7.70 1xvdC1 LEU 4 HA 0.00 0.18 0.75 -0.75 4.35 4.53 1xvdC1 LEU 4 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 1xvdC1 LEU 4 HB3 0.00 0.07 -0.01 -0.04 1.64 1.66 1xvdC1 LEU 4 HG 0.00 0.02 0.02 -0.04 1.64 1.64 1xvdC1 LEU 4 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.73 1xvdC1 LEU 4 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1xvdC1 GLY 5 H 0.00 -0.01 -0.33 -0.55 8.43 7.55 1xvdC1 GLY 5 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 1xvdC1 GLY 5 HA3 0.00 0.14 0.52 -0.51 4.01 4.17 1xvdC1 GLU 6 H 0.00 0.05 0.15 -0.55 8.60 8.25 1xvdC1 GLU 6 HA 0.00 0.21 0.79 -0.75 4.29 4.54 1xvdC1 ARG 7 H 0.00 -0.00 0.09 -0.55 8.46 8.00 1xvdC1 ARG 7 HA 0.00 0.06 0.53 -0.75 4.34 4.18 1xvdC1 ARG 7 HB2 0.00 -0.00 0.09 -0.04 1.90 1.95 1xvdC1 ARG 7 HB3 0.00 -0.02 0.11 -0.04 1.80 1.86 1xvdC1 ARG 7 HG2 0.01 -0.03 -0.45 -0.04 1.67 1.16 1xvdC1 ARG 7 HG3 0.00 0.04 -0.03 -0.04 1.67 1.64 1xvdC1 ARG 7 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1xvdC1 ARG 7 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 1xvdC1 ARG 8 H 0.00 0.14 0.21 -0.55 8.46 8.25 1xvdC1 ARG 8 HA 0.00 0.16 0.72 -0.75 4.34 4.47 1xvdC1 ARG 8 HB2 0.00 -0.02 0.12 -0.04 1.90 1.97 1xvdC1 ARG 8 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.70 1xvdC1 ARG 8 HG2 0.00 0.01 -0.04 -0.04 1.67 1.61 1xvdC1 ARG 8 HG3 0.00 0.17 -0.08 -0.04 1.67 1.72 1xvdC1 ARG 8 HD2 0.00 0.04 0.00 -0.04 3.22 3.23 1xvdC1 ARG 8 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1xvdC1 ARG 9 H 0.00 0.19 0.17 -0.55 8.46 8.27 1xvdC1 ARG 9 HA 0.01 0.23 0.95 -0.75 4.34 4.77 1xvdC1 ARG 9 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 1xvdC1 ARG 9 HB3 0.01 -0.06 0.05 -0.04 1.80 1.75 1xvdC1 ARG 9 HG2 0.01 0.04 -0.09 -0.04 1.67 1.59 1xvdC1 ARG 9 HG3 0.01 0.08 -0.26 -0.04 1.67 1.45 1xvdC1 ARG 9 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 1xvdC1 ARG 9 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 1xvdC1 GLY 10 H 0.01 0.25 0.14 -0.55 8.43 8.28 1xvdC1 GLY 10 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 1xvdC1 GLY 10 HA3 0.01 0.12 0.27 -0.51 4.01 3.89 1xvdC1 LEU 11 H 0.01 -0.00 -0.35 -0.55 8.37 7.47 1xvdC1 LEU 11 HA 0.01 0.20 0.56 -0.75 4.35 4.36 1xvdC1 LEU 11 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1xvdC1 LEU 11 HB3 0.01 -0.04 0.00 -0.04 1.64 1.57 1xvdC1 LEU 11 HG 0.01 0.04 -0.07 -0.04 1.64 1.57 1xvdC1 LEU 11 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1xvdC1 LEU 11 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 1xvdC1 THR 12 H 0.01 0.05 -0.11 -0.55 8.28 7.68 1xvdC1 THR 12 HA 0.01 0.29 0.96 -0.75 4.39 4.89 1xvdC1 THR 12 HB 0.01 0.02 0.05 -0.04 4.32 4.35 1xvdC1 THR 12 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 1xvdC1 ASP 13 H 0.00 0.59 0.13 -0.55 8.40 8.58 1xvdC1 ASP 13 HA 0.00 0.16 0.57 -0.75 4.63 4.60 1xvdC1 ASP 13 HB2 0.00 -0.07 0.11 -0.04 2.71 2.71 1xvdC1 ASP 13 HB3 0.00 -0.02 0.02 -0.04 2.70 2.67 1xvdC1 PRO 14 HA 0.00 0.10 0.33 -0.51 4.44 4.36 1xvdC1 PRO 14 HB2 0.00 -0.07 0.14 -0.04 2.28 2.30 1xvdC1 PRO 14 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1xvdC1 PRO 14 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1xvdC1 PRO 14 HG3 0.00 0.11 0.14 -0.04 2.03 2.25 1xvdC1 PRO 14 HD2 0.00 0.02 0.23 -0.04 3.68 3.88 1xvdC1 PRO 14 HD3 0.00 0.40 0.44 -0.04 3.65 4.45 1xvdC1 GLU 15 H 0.00 0.12 -0.11 -0.55 8.60 8.07 1xvdC1 GLU 15 HA 0.00 0.10 0.38 -0.75 4.29 4.02 1xvdC1 GLU 15 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1xvdC1 GLU 15 HB3 0.00 -0.04 0.03 -0.04 1.99 1.95 1xvdC1 GLU 15 HG2 0.00 0.01 -0.21 -0.04 2.34 2.10 1xvdC1 GLU 15 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1xvdC1 MET 16 H 0.00 0.09 -0.21 -0.55 8.47 7.80 1xvdC1 MET 16 HA 0.00 0.08 0.49 -0.75 4.52 4.34 1xvdC1 MET 16 HB2 0.00 0.06 0.01 -0.04 2.15 2.19 1xvdC1 MET 16 HB3 0.00 -0.01 -0.00 -0.04 2.03 1.98 1xvdC1 MET 16 HG2 0.00 0.04 -0.03 -0.04 2.63 2.61 1xvdC1 MET 16 HG3 0.00 -0.08 -0.05 -0.04 2.56 2.39 1xvdC1 MET 16 HE3 0.00 0.03 -0.08 -0.04 2.10 2.02 1xvdC1 ALA 17 H 0.00 0.71 -0.08 -0.55 8.40 8.48 1xvdC1 ALA 17 HA 0.00 0.11 0.47 -0.75 4.34 4.16 1xvdC1 ALA 17 HB3 0.00 0.01 -0.09 -0.04 1.41 1.29 1xvdC1 ALA 18 H 0.00 0.55 -0.14 -0.55 8.40 8.27 1xvdC1 ALA 18 HA 0.00 0.02 0.39 -0.75 4.34 4.00 1xvdC1 ALA 18 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1xvdC1 VAL 19 H 0.00 0.32 -0.32 -0.55 8.24 7.70 1xvdC1 VAL 19 HA 0.00 0.02 0.45 -0.75 4.13 3.85 1xvdC1 VAL 19 HB 0.00 0.14 0.20 -0.04 2.12 2.43 1xvdC1 VAL 19 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 1xvdC1 VAL 19 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 1xvdC1 ILE 20 H 0.00 0.46 -0.16 -0.55 8.25 8.00 1xvdC1 ILE 20 HA 0.00 0.00 0.43 -0.75 4.18 3.86 1xvdC1 ILE 20 HB 0.00 0.14 0.24 -0.04 1.89 2.24 1xvdC1 ILE 20 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 1xvdC1 ILE 20 HG13 0.00 0.15 0.09 -0.04 1.21 1.41 1xvdC1 ILE 20 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 1xvdC1 ILE 20 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.79 1xvdC1 LEU 21 H 0.00 0.87 0.10 -0.55 8.37 8.80 1xvdC1 LEU 21 HA 0.00 0.00 0.39 -0.75 4.35 4.00 1xvdC1 LEU 21 HB2 0.00 0.02 0.11 -0.04 1.64 1.73 1xvdC1 LEU 21 HB3 0.00 -0.03 0.01 -0.04 1.64 1.59 1xvdC1 LEU 21 HG 0.00 0.17 -0.01 -0.04 1.64 1.76 1xvdC1 LEU 21 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 1xvdC1 LEU 21 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1xvdC1 LYS 22 H 0.00 0.43 -0.38 -0.55 8.42 7.91 1xvdC1 LYS 22 HA 0.00 0.02 0.44 -0.75 4.32 4.03 1xvdC1 LYS 22 HB2 0.00 0.03 0.13 -0.04 1.87 2.00 1xvdC1 LYS 22 HB3 0.00 0.12 0.12 -0.04 1.79 1.99 1xvdC1 LYS 22 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 1xvdC1 LYS 22 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 1xvdC1 LYS 22 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1xvdC1 LYS 22 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1xvdC1 LYS 22 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1xvdC1 LYS 22 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1xvdC1 ALA 23 H 0.00 0.32 -0.27 -0.55 8.40 7.91 1xvdC1 ALA 23 HA 0.00 0.06 0.60 -0.75 4.34 4.25 1xvdC1 ALA 23 HB3 0.00 -0.02 0.10 -0.04 1.41 1.46 1xvdC1 LEU 24 H 0.00 0.26 -0.40 -0.55 8.37 7.69 1xvdC1 LEU 24 HA 0.00 -0.01 0.46 -0.75 4.35 4.05 1xvdC1 LEU 24 HB2 0.00 0.14 0.10 -0.04 1.64 1.85 1xvdC1 LEU 24 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 1xvdC1 LEU 24 HG 0.00 0.24 0.05 -0.04 1.64 1.90 1xvdC1 LEU 24 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 1xvdC1 LEU 24 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.77 1xvdC1 PRO 25 HA 0.00 0.08 0.48 -0.51 4.44 4.49 1xvdC1 PRO 25 HB2 -0.00 0.02 0.12 -0.04 2.28 2.38 1xvdC1 PRO 25 HB3 0.00 0.01 0.14 -0.04 2.02 2.12 1xvdC1 PRO 25 HG2 0.00 0.00 -0.12 -0.04 2.03 1.87 1xvdC1 PRO 25 HG3 0.00 -0.05 0.05 -0.04 2.03 1.99 1xvdC1 PRO 25 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 1xvdC1 PRO 25 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 1xvdC1 GLU 26 H -0.00 0.08 0.16 -0.55 8.60 8.29 1xvdC1 GLU 26 HA 0.00 0.16 0.49 -0.75 4.29 4.18 1xvdC1 ALA 27 H -0.00 0.18 -0.14 -0.55 8.40 7.89 1xvdC1 ALA 27 HA -0.00 0.13 0.44 -0.75 4.34 4.15 1xvdC1 ALA 27 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.32 1xvdC1 PRO 28 HA -0.00 0.04 0.45 -0.51 4.44 4.42 1xvdC1 PRO 28 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1xvdC1 PRO 28 HB3 -0.00 0.06 0.11 -0.04 2.02 2.14 1xvdC1 PRO 28 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 1xvdC1 PRO 28 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 1xvdC1 PRO 28 HD2 -0.00 0.09 0.16 -0.04 3.68 3.88 1xvdC1 PRO 28 HD3 -0.00 0.16 0.16 -0.04 3.65 3.93 1xvdC1 LEU 29 H -0.00 0.14 0.17 -0.55 8.37 8.13 1xvdC1 LEU 29 HA -0.01 0.14 0.50 -0.75 4.35 4.23 1xvdC1 LEU 29 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 1xvdC1 LEU 29 HB3 -0.00 -0.01 0.19 -0.04 1.64 1.78 1xvdC1 LEU 29 HG -0.00 0.01 0.10 -0.04 1.64 1.71 1xvdC1 LEU 29 HD13 -0.00 0.00 0.05 -0.04 0.93 0.94 1xvdC1 LEU 29 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 1xvdC1 ASP 30 H -0.01 0.20 -0.64 -0.55 8.40 7.41 1xvdC1 ASP 30 HA -0.02 0.07 0.43 -0.75 4.63 4.35 1xvdC1 ASP 30 HB2 -0.02 0.17 -0.18 -0.04 2.71 2.63 1xvdC1 ASP 30 HB3 -0.02 -0.00 -0.09 -0.04 2.70 2.54 1xvdC1 GLY 31 H -0.03 0.18 0.07 -0.55 8.43 8.10 1xvdC1 GLY 31 HA2 -0.02 0.19 0.62 -0.51 4.01 4.29 1xvdC1 GLY 31 HA3 -0.03 0.05 0.32 -0.51 4.01 3.84 1xvdC1 ASN 32 H -0.07 0.07 -0.30 -0.55 8.53 7.69 1xvdC1 ASN 32 HA -0.08 0.13 0.65 -0.75 4.76 4.70 1xvdC1 ASN 32 HB2 -0.18 0.01 0.06 -0.04 2.88 2.73 1xvdC1 ASN 32 HB3 -0.20 0.02 0.15 -0.04 2.79 2.72 1xvdC1 ASN 32 HD21 -2.00 0.01 0.00 -0.04 7.03 5.00 1xvdC1 ASN 32 HD22 -0.87 0.01 0.02 -0.04 7.74 6.85 1xvdC1 ASN 33 H -0.02 0.34 0.02 -0.55 8.53 8.31 1xvdC1 ASN 33 HA 0.00 0.18 0.59 -0.75 4.76 4.78 1xvdC1 ASN 33 HB2 0.01 -0.01 0.15 -0.04 2.88 2.99 1xvdC1 ASN 33 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.76 1xvdC1 ASN 33 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1xvdC1 ASN 33 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1xvdC1 LYS 34 H 0.01 0.12 -0.55 -0.55 8.42 7.46 1xvdC1 LYS 34 HA 0.04 0.19 0.94 -0.75 4.32 4.73 1xvdC1 MET 35 H 0.04 0.20 0.05 -0.55 8.47 8.21 1xvdC1 MET 35 HA 0.13 0.02 0.44 -0.75 4.52 4.35 1xvdC1 MET 35 HB2 0.03 0.03 0.07 -0.04 2.15 2.24 1xvdC1 MET 35 HB3 -0.02 -0.01 0.08 -0.04 2.03 2.03 1xvdC1 MET 35 HG2 0.04 -0.05 0.04 -0.04 2.63 2.62 1xvdC1 MET 35 HG3 0.00 0.01 -0.02 -0.04 2.56 2.51 1xvdC1 MET 35 HE3 -0.06 0.02 -0.08 -0.04 2.10 1.94 1xvdC1 GLY 36 H 0.00 0.13 0.20 -0.55 8.43 8.21 1xvdC1 GLY 36 HA2 -0.69 0.05 0.32 -0.51 4.01 3.18 1xvdC1 GLY 36 HA3 -0.28 0.14 0.50 -0.51 4.01 3.85 1xvdC1 TYR 37 H 0.10 0.30 -0.11 -0.55 8.29 8.03 1xvdC1 TYR 37 HA -0.06 0.06 0.26 -0.75 4.56 4.07 1xvdC1 TYR 37 HB2 0.02 -0.02 0.07 -0.04 3.06 3.09 1xvdC1 TYR 37 HB3 0.02 0.19 0.13 -0.04 2.98 3.28 1xvdC1 TYR 37 HD2 0.09 0.13 -0.09 -0.04 7.15 7.24 1xvdC1 TYR 37 HE2 0.11 0.01 -0.02 -0.04 6.85 6.91 1xvdC1 PHE 38 H -0.94 -0.02 -0.42 -0.55 8.34 6.40 1xvdC1 PHE 38 HA -0.12 0.14 0.48 -0.75 4.62 4.37 1xvdC1 PHE 38 HB2 -0.23 0.02 0.10 -0.04 3.15 3.01 1xvdC1 PHE 38 HB3 -0.63 -0.03 0.03 -0.04 3.06 2.39 1xvdC1 PHE 38 HD2 -0.73 -0.03 -0.10 -0.04 7.28 6.38 1xvdC1 PHE 38 HE2 -0.33 -0.02 -0.02 -0.04 7.38 6.96 1xvdC1 PHE 38 HZ -0.13 0.07 -0.02 -0.04 7.32 7.20 1xvdC1 VAL 39 H -0.50 0.54 -0.40 -0.55 8.24 7.33 1xvdC1 VAL 39 HA -0.06 0.04 0.60 -0.75 4.13 3.96 1xvdC1 VAL 39 HB -0.27 0.09 0.03 -0.04 2.12 1.93 1xvdC1 VAL 39 HG13 -0.19 -0.02 -0.23 -0.04 0.97 0.49 1xvdC1 VAL 39 HG23 -0.50 -0.03 -0.04 -0.04 0.95 0.34 1xvdC1 THR 40 H -0.01 0.09 0.11 -0.55 8.28 7.92 1xvdC1 THR 40 HA -0.02 0.14 0.46 -0.75 4.39 4.22 1xvdC1 THR 40 HB -0.03 -0.06 0.13 -0.04 4.32 4.32 1xvdC1 THR 40 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 1xvdC1 PRO 41 HA -0.07 -0.14 0.36 -0.51 4.44 4.09 1xvdC1 PRO 41 HB2 -0.00 0.23 -0.13 -0.04 2.28 2.34 1xvdC1 PRO 41 HB3 0.04 -0.13 -0.33 -0.04 2.02 1.56 1xvdC1 PRO 41 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 1xvdC1 PRO 41 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 1xvdC1 PRO 41 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 1xvdC1 PRO 41 HD3 -0.02 0.36 0.41 -0.04 3.65 4.36 1xvdC1 ARG 42 H -0.27 -0.03 0.14 -0.55 8.46 7.75 1xvdC1 ARG 42 HA -0.40 0.16 0.53 -0.75 4.34 3.87 1xvdC1 ARG 42 HB2 -0.72 0.08 0.08 -0.04 1.90 1.30 1xvdC1 ARG 42 HB3 -1.83 -0.14 0.12 -0.04 1.80 -0.10 1xvdC1 ARG 42 HG2 -1.39 -0.06 -0.06 -0.04 1.67 0.12 1xvdC1 ARG 42 HG3 -1.93 -0.01 -0.28 -0.04 1.67 -0.60 1xvdC1 ARG 42 HD2 -0.37 -0.03 -0.01 -0.04 3.22 2.76 1xvdC1 ARG 42 HD3 -0.42 0.07 0.10 -0.04 3.22 2.93 1xvdC1 TRP 43 H -0.03 -0.07 -0.07 -0.55 7.97 7.25 1xvdC1 TRP 43 HA 0.02 0.23 0.70 -0.75 4.62 4.82 1xvdC1 TRP 43 HB2 0.03 0.05 0.05 -0.04 3.23 3.31 1xvdC1 TRP 43 HB3 0.02 -0.11 0.16 -0.04 3.23 3.26 1xvdC1 TRP 43 HD1 0.02 0.03 -0.03 -0.04 7.22 7.21 1xvdC1 TRP 43 HE1 0.02 0.03 -0.05 -0.04 10.20 10.16 1xvdC1 TRP 43 HE3 0.05 0.01 0.05 -0.04 7.59 7.66 1xvdC1 TRP 43 HZ2 0.02 0.02 -0.10 -0.04 7.44 7.33 1xvdC1 TRP 43 HZ3 0.19 -0.11 0.01 -0.04 7.13 7.19 1xvdC1 TRP 43 HH2 0.08 0.01 -0.10 -0.04 7.19 7.13 1xvdC1 LYS 44 H 0.27 0.08 0.09 -0.55 8.42 8.30 1xvdC1 LYS 44 HA 0.09 0.10 0.34 -0.75 4.32 4.10 1xvdC1 ARG 45 H 0.15 0.04 -0.09 -0.55 8.46 8.00 1xvdC1 ARG 45 HA 0.07 0.26 0.91 -0.75 4.34 4.83 1xvdC1 LEU 46 H 0.05 0.16 0.11 -0.55 8.37 8.15 1xvdC1 LEU 46 HA 0.08 -0.02 0.43 -0.75 4.35 4.08 1xvdC1 LEU 46 HB2 0.01 0.13 0.10 -0.04 1.64 1.84 1xvdC1 LEU 46 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 1xvdC1 LEU 46 HG -0.03 -0.01 -0.12 -0.04 1.64 1.44 1xvdC1 LEU 46 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.76 1xvdC1 LEU 46 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 1xvdC1 THR 47 H 0.16 0.06 0.22 -0.55 8.28 8.16 1xvdC1 THR 47 HA 0.09 0.28 0.83 -0.75 4.39 4.83 1xvdC1 THR 47 HB 0.16 -0.06 0.16 -0.04 4.32 4.53 1xvdC1 THR 47 HG23 0.18 0.07 0.01 -0.04 1.22 1.44 1xvdC1 GLU 48 H 0.07 0.23 0.17 -0.55 8.60 8.52 1xvdC1 GLU 48 HA -0.10 0.13 0.41 -0.75 4.29 3.98 1xvdC1 GLU 48 HB2 0.04 0.06 0.15 -0.04 2.09 2.31 1xvdC1 GLU 48 HB3 0.10 -0.00 0.09 -0.04 1.99 2.14 1xvdC1 GLU 48 HG2 -0.39 -0.02 -0.04 -0.04 2.34 1.85 1xvdC1 GLU 48 HG3 -0.13 0.04 0.07 -0.04 2.34 2.27 1xvdC1 TYR 49 H 0.19 0.08 -0.17 -0.55 8.29 7.84 1xvdC1 TYR 49 HA -0.24 0.06 0.33 -0.75 4.56 3.96 1xvdC1 TYR 49 HB2 0.30 0.25 0.08 -0.04 3.06 3.65 1xvdC1 TYR 49 HB3 0.14 -0.07 0.08 -0.04 2.98 3.08 1xvdC1 TYR 49 HD2 0.29 -0.02 -0.24 -0.04 7.15 7.15 1xvdC1 TYR 49 HE2 0.13 0.08 -0.09 -0.04 6.85 6.93 1xvdC1 GLU 50 H 0.03 0.06 -0.29 -0.55 8.60 7.85 1xvdC1 GLU 50 HA -0.49 0.04 0.51 -0.75 4.29 3.59 1xvdC1 GLU 50 HB2 -0.03 0.04 0.17 -0.04 2.09 2.22 1xvdC1 GLU 50 HB3 -0.15 0.10 0.01 -0.04 1.99 1.91 1xvdC1 GLU 50 HG2 -0.04 0.10 0.04 -0.04 2.34 2.40 1xvdC1 GLU 50 HG3 0.31 -0.11 0.04 -0.04 2.34 2.54 1xvdC1 ALA 51 H -0.15 0.48 -0.05 -0.55 8.40 8.14 1xvdC1 ALA 51 HA -0.20 0.06 0.34 -0.75 4.34 3.79 1xvdC1 ALA 51 HB3 -0.13 0.00 0.01 -0.04 1.41 1.25 1xvdC1 LEU 52 H -0.32 0.48 -0.18 -0.55 8.37 7.81 1xvdC1 LEU 52 HA -0.21 0.09 0.42 -0.75 4.35 3.89 1xvdC1 LEU 52 HB2 -0.62 0.02 0.04 -0.04 1.64 1.04 1xvdC1 LEU 52 HB3 -0.40 -0.07 0.10 -0.04 1.64 1.23 1xvdC1 LEU 52 HG -0.45 0.07 0.08 -0.04 1.64 1.30 1xvdC1 LEU 52 HD13 -1.46 -0.04 -0.03 -0.04 0.93 -0.64 1xvdC1 LEU 52 HD23 -0.26 -0.00 -0.02 -0.04 0.89 0.56 1xvdC1 THR 53 H -0.29 0.22 -0.56 -0.55 8.28 7.10 1xvdC1 THR 53 HA -0.14 0.24 1.20 -0.75 4.39 4.93 1xvdC1 THR 53 HB -0.44 0.02 0.13 -0.04 4.32 3.98 1xvdC1 THR 53 HG23 -0.14 -0.06 -0.21 -0.04 1.22 0.77 1xvdC1 VAL 54 H -0.29 0.46 0.21 -0.55 8.24 8.07 1xvdC1 VAL 54 HA -0.20 -0.21 0.49 -0.75 4.13 3.45 1xvdC1 VAL 54 HB -0.37 0.09 0.13 -0.04 2.12 1.94 1xvdC1 VAL 54 HG13 -1.01 -0.00 -0.02 -0.04 0.97 -0.10 1xvdC1 VAL 54 HG23 -0.29 0.01 0.15 -0.04 0.95 0.79 1xvdC1 TYR 55 H -0.15 -0.04 0.30 -0.55 8.29 7.85 1xvdC1 TYR 55 HA -0.27 0.00 0.40 -0.75 4.56 3.94 1xvdC1 TYR 55 HB2 -0.09 0.34 0.23 -0.04 3.06 3.50 1xvdC1 TYR 55 HB3 -0.11 -0.01 0.19 -0.04 2.98 3.01 1xvdC1 TYR 55 HD2 -0.65 0.03 -0.02 -0.04 7.15 6.47 1xvdC1 TYR 55 HE2 -0.53 0.09 0.02 -0.04 6.85 6.38 1xvdC1 ALA 56 H 0.00 0.31 -0.08 -0.55 8.40 8.09 1xvdC1 ALA 56 HA 0.03 0.11 0.44 -0.75 4.34 4.16 1xvdC1 ALA 56 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 1xvdC1 GLN 57 H 0.08 -0.14 -0.09 -0.55 8.47 7.76 1xvdC1 GLN 57 HA -0.06 0.20 0.49 -0.75 4.36 4.24 1xvdC1 GLN 57 HB2 -0.28 -0.06 -0.01 -0.04 2.15 1.77 1xvdC1 GLN 57 HB3 -0.00 -0.13 0.11 -0.04 2.02 1.96 1xvdC1 GLN 57 HG2 -0.40 -0.06 -0.28 -0.04 2.40 1.62 1xvdC1 GLN 57 HG3 -0.87 0.12 -0.09 -0.04 2.39 1.50 1xvdC1 GLN 57 HE21 -1.59 0.27 -0.05 -0.04 6.97 5.56 1xvdC1 GLN 57 HE22 -1.19 -0.05 -0.19 -0.04 7.69 6.22 1xvdC1 PRO 58 HA 0.10 0.14 0.34 -0.51 4.44 4.51 1xvdC1 PRO 58 HB2 0.24 -0.02 0.20 -0.04 2.28 2.66 1xvdC1 PRO 58 HB3 0.15 0.08 0.12 -0.04 2.02 2.32 1xvdC1 PRO 58 HG2 0.67 -0.02 -0.02 -0.04 2.03 2.61 1xvdC1 PRO 58 HG3 0.33 0.03 0.09 -0.04 2.03 2.43 1xvdC1 PRO 58 HD2 0.15 0.02 0.12 -0.04 3.68 3.94 1xvdC1 PRO 58 HD3 0.15 0.31 0.31 -0.04 3.65 4.37 1xvdC1 ASN 59 H 0.19 0.50 -0.14 -0.55 8.53 8.53 1xvdC1 ASN 59 HA 0.12 0.04 0.40 -0.75 4.76 4.57 1xvdC1 ASN 59 HB2 0.30 -0.03 0.09 -0.04 2.88 3.20 1xvdC1 ASN 59 HB3 0.01 0.14 0.01 -0.04 2.79 2.91 1xvdC1 ASN 59 HD21 -0.40 0.05 -0.18 -0.04 7.03 6.46 1xvdC1 ASN 59 HD22 -0.09 0.01 -0.02 -0.04 7.74 7.59 1xvdC1 ALA 60 H -0.61 0.09 0.10 -0.55 8.40 7.44 1xvdC1 ALA 60 HA -0.15 0.02 0.28 -0.75 4.34 3.73 1xvdC1 ALA 60 HB3 -0.40 0.00 -0.13 -0.04 1.41 0.84 1xvdC1 ASP 61 H 0.08 0.51 0.04 -0.55 8.40 8.48 1xvdC1 ASP 61 HA 0.05 0.21 0.31 -0.75 4.63 4.45 1xvdC1 ASP 61 HB2 0.10 -0.06 0.10 -0.04 2.71 2.81 1xvdC1 ASP 61 HB3 0.08 0.19 0.12 -0.04 2.70 3.05 1xvdC1 TRP 62 H 0.12 0.04 -0.49 -0.55 7.97 7.08 1xvdC1 TRP 62 HA 0.08 0.15 0.46 -0.75 4.62 4.55 1xvdC1 TRP 62 HB2 0.07 0.00 0.14 -0.04 3.23 3.40 1xvdC1 TRP 62 HB3 0.05 -0.00 0.04 -0.04 3.23 3.27 1xvdC1 TRP 62 HD1 -0.02 -0.09 -0.08 -0.04 7.22 7.00 1xvdC1 TRP 62 HE1 -0.28 0.45 -0.16 -0.04 10.20 10.17 1xvdC1 TRP 62 HE3 0.12 -0.02 -0.04 -0.04 7.59 7.60 1xvdC1 TRP 62 HZ2 -0.46 -0.06 0.05 -0.04 7.44 6.93 1xvdC1 TRP 62 HZ3 0.21 -0.15 0.11 -0.04 7.13 7.26 1xvdC1 TRP 62 HH2 0.42 0.05 0.12 -0.04 7.19 7.74 1xvdC1 ILE 63 H -0.12 0.49 -0.60 -0.55 8.25 7.46 1xvdC1 ILE 63 HA 0.15 0.07 0.76 -0.75 4.18 4.41 1xvdC1 ILE 63 HB -0.17 0.05 0.10 -0.04 1.89 1.82 1xvdC1 ILE 63 HG12 -0.14 -0.06 -0.07 -0.04 1.49 1.18 1xvdC1 ILE 63 HG13 -1.21 -0.06 -0.27 -0.04 1.21 -0.37 1xvdC1 ILE 63 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 1xvdC1 ILE 63 HD13 -0.09 0.04 -0.20 -0.04 0.88 0.58 1xvdC1 ALA 64 H 0.23 0.14 -0.00 -0.55 8.40 8.22 1xvdC1 ALA 64 HA 0.14 0.09 0.36 -0.75 4.34 4.18 1xvdC1 ALA 64 HB3 0.00 -0.00 -0.13 -0.04 1.41 1.24 1xvdC1 GLY 65 H 0.15 0.23 0.21 -0.55 8.43 8.48 1xvdC1 GLY 65 HA2 0.19 0.07 0.44 -0.51 4.01 4.20 1xvdC1 GLY 65 HA3 0.40 -0.14 0.79 -0.51 4.01 4.55 1xvdC1 GLY 66 H 0.20 0.41 -0.10 -0.55 8.43 8.39 1xvdC1 GLY 66 HA2 0.22 -0.03 0.40 -0.51 4.01 4.10 1xvdC1 GLY 66 HA3 0.09 0.16 -0.13 -0.51 4.01 3.63 1xvdC1 LEU 67 H -0.10 0.15 0.19 -0.55 8.37 8.06 1xvdC1 LEU 67 HA -0.08 0.18 0.84 -0.75 4.35 4.53 1xvdC1 LEU 67 HB2 -0.26 0.01 0.05 -0.04 1.64 1.40 1xvdC1 LEU 67 HB3 -0.25 -0.02 0.14 -0.04 1.64 1.47 1xvdC1 LEU 67 HG -0.67 -0.01 0.08 -0.04 1.64 0.99 1xvdC1 LEU 67 HD13 -0.94 -0.00 0.01 -0.04 0.93 -0.04 1xvdC1 LEU 67 HD23 -0.26 0.01 -0.18 -0.04 0.89 0.42 1xvdC1 ASP 68 H -0.07 0.47 0.13 -0.55 8.40 8.39 1xvdC1 ASP 68 HA -0.04 0.14 0.63 -0.75 4.63 4.61 1xvdC1 ASP 68 HB2 -0.11 0.09 -0.11 -0.04 2.71 2.53 1xvdC1 ASP 68 HB3 -0.21 -0.05 -0.18 -0.04 2.70 2.21 1xvdC1 TRP 69 H -0.40 0.32 0.23 -0.55 7.97 7.57 1xvdC1 TRP 69 HA 0.04 -0.03 0.76 -0.75 4.62 4.64 1xvdC1 TRP 69 HB2 0.02 -0.06 0.12 -0.04 3.23 3.27 1xvdC1 TRP 69 HB3 -0.01 0.11 -0.09 -0.04 3.23 3.20 1xvdC1 TRP 69 HD1 -0.04 0.06 -0.04 -0.04 7.22 7.17 1xvdC1 TRP 69 HE1 -0.03 0.01 0.01 -0.04 10.20 10.15 1xvdC1 TRP 69 HE3 0.00 -0.04 -0.26 -0.04 7.59 7.26 1xvdC1 TRP 69 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.39 1xvdC1 TRP 69 HZ3 -0.01 -0.03 -0.03 -0.04 7.13 7.03 1xvdC1 TRP 69 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1xvdC1 GLY 70 H 0.41 0.04 0.13 -0.55 8.43 8.46 1xvdC1 GLY 70 HA2 0.24 -0.03 0.39 -0.51 4.01 4.11 1xvdC1 GLY 70 HA3 0.02 0.20 0.56 -0.51 4.01 4.27 1xvdC1 ASP 71 H 0.02 0.07 0.14 -0.55 8.40 8.08 1xvdC1 ASP 71 HA 0.05 0.03 0.46 -0.75 4.63 4.41 1xvdC1 ASP 71 HB2 -0.05 -0.06 0.14 -0.04 2.71 2.70 1xvdC1 ASP 71 HB3 0.02 0.15 0.03 -0.04 2.70 2.85 1xvdC1 TRP 72 H 0.21 0.04 0.15 -0.55 7.97 7.82 1xvdC1 TRP 72 HA 0.08 0.14 0.55 -0.75 4.62 4.63 1xvdC1 TRP 72 HB2 0.11 -0.00 0.01 -0.04 3.23 3.30 1xvdC1 TRP 72 HB3 0.03 0.03 0.10 -0.04 3.23 3.35 1xvdC1 TRP 72 HD1 0.37 0.01 0.16 -0.04 7.22 7.71 1xvdC1 TRP 72 HE1 0.25 0.42 0.16 -0.04 10.20 10.98 1xvdC1 TRP 72 HE3 0.04 -0.03 0.09 -0.04 7.59 7.65 1xvdC1 TRP 72 HZ2 0.09 -0.02 -0.06 -0.04 7.44 7.40 1xvdC1 TRP 72 HZ3 0.14 0.06 -0.01 -0.04 7.13 7.28 1xvdC1 TRP 72 HH2 0.25 -0.04 -0.39 -0.04 7.19 6.97 1xvdC1 THR 73 H 0.27 0.12 0.16 -0.55 8.28 8.28 1xvdC1 THR 73 HA 0.06 0.12 0.44 -0.75 4.39 4.26 1xvdC1 THR 73 HB 0.03 0.01 0.06 -0.04 4.32 4.38 1xvdC1 THR 73 HG23 0.04 0.01 0.07 -0.04 1.22 1.30 1xvdC1 GLN 74 H 0.10 0.12 -0.02 -0.55 8.47 8.12 1xvdC1 GLN 74 HA 0.01 0.16 0.79 -0.75 4.36 4.56 1xvdC1 GLN 74 HB2 -0.03 0.03 -0.10 -0.04 2.15 2.01 1xvdC1 GLN 74 HB3 -0.06 -0.06 0.06 -0.04 2.02 1.92 1xvdC1 GLN 74 HG2 -0.12 0.12 -0.32 -0.04 2.40 2.04 1xvdC1 GLN 74 HG3 -0.08 0.00 0.01 -0.04 2.39 2.29 1xvdC1 GLN 74 HE21 -0.13 -0.02 -0.05 -0.04 6.97 6.73 1xvdC1 GLN 74 HE22 -0.20 0.03 -0.13 -0.04 7.69 7.35 1xvdC1 LYS 75 H 0.00 0.15 0.05 -0.55 8.42 8.08 1xvdC1 LYS 75 HA -0.00 0.14 0.86 -0.75 4.32 4.56 1xvdC1 LYS 75 HB2 0.09 -0.04 -0.07 -0.04 1.87 1.81 1xvdC1 LYS 75 HB3 0.18 0.39 -0.14 -0.04 1.79 2.19 1xvdC1 LYS 75 HG2 0.29 -0.15 -0.10 -0.04 1.46 1.46 1xvdC1 LYS 75 HG3 0.18 -0.05 -0.34 -0.04 1.46 1.21 1xvdC1 LYS 75 HD2 0.21 0.29 -0.15 -0.04 1.69 1.99 1xvdC1 LYS 75 HD3 0.28 -0.16 -0.01 -0.04 1.68 1.74 1xvdC1 LYS 75 HE2 0.09 -0.01 -0.07 -0.04 2.99 2.97 1xvdC1 LYS 75 HE3 0.08 0.02 -0.03 -0.04 2.99 3.02 1xvdC1 PHE 76 H 0.43 0.62 0.08 -0.55 8.34 8.91 1xvdC1 PHE 76 HA -0.02 0.07 0.46 -0.75 4.62 4.38 1xvdC1 PHE 76 HB2 0.01 -0.09 -0.00 -0.04 3.15 3.03 1xvdC1 PHE 76 HB3 0.03 0.04 0.06 -0.04 3.06 3.15 1xvdC1 PHE 76 HD2 -0.04 0.10 -0.08 -0.04 7.28 7.22 1xvdC1 PHE 76 HE2 -0.15 0.07 -0.07 -0.04 7.38 7.19 1xvdC1 PHE 76 HZ -0.17 0.04 -0.01 -0.04 7.32 7.14 1xvdC1 HIS 77 H 0.31 0.13 0.15 -0.55 8.41 8.46 1xvdC1 HIS 77 HA 0.05 0.05 0.44 -0.75 4.63 4.42 1xvdC1 HIS 77 HB2 0.07 -0.00 0.17 -0.04 3.26 3.45 1xvdC1 HIS 77 HB3 0.04 0.03 0.00 -0.04 3.20 3.23 1xvdC1 HIS 77 HD2 0.01 -0.00 0.07 -0.04 6.97 7.00 1xvdC1 HIS 77 HE1 0.00 0.00 0.01 -0.04 7.75 7.73 1xvdC1 GLY 78 H 0.08 0.16 0.14 -0.55 8.43 8.25 1xvdC1 GLY 78 HA2 0.06 0.01 0.37 -0.51 4.01 3.93 1xvdC1 GLY 78 HA3 0.07 0.19 0.81 -0.51 4.01 4.57 1xvdC1 GLY 79 H 0.10 0.61 -0.37 -0.55 8.43 8.22 1xvdC1 GLY 79 HA2 0.07 -0.01 0.24 -0.51 4.01 3.80 1xvdC1 GLY 79 HA3 0.05 0.19 0.86 -0.51 4.01 4.60 1xvdC1 ARG 80 H 0.07 0.09 -0.23 -0.55 8.46 7.84 1xvdC1 ARG 80 HA 0.06 0.06 0.29 -0.75 4.34 4.00 1xvdC1 ARG 80 HB2 -0.13 -0.00 0.03 -0.04 1.90 1.76 1xvdC1 ARG 80 HB3 -0.34 -0.05 -0.03 -0.04 1.80 1.34 1xvdC1 ARG 80 HG2 -0.07 0.06 -0.01 -0.04 1.67 1.61 1xvdC1 ARG 80 HG3 -0.13 -0.03 -0.02 -0.04 1.67 1.45 1xvdC1 ARG 80 HD2 -0.31 -0.02 -0.05 -0.04 3.22 2.80 1xvdC1 ARG 80 HD3 -0.96 -0.06 -0.06 -0.04 3.22 2.11 1xvdC1 PRO 81 HA 0.35 0.03 0.56 -0.51 4.44 4.86 1xvdC1 PRO 81 HB2 0.83 0.23 0.04 -0.04 2.28 3.34 1xvdC1 PRO 81 HB3 0.63 -0.00 0.14 -0.04 2.02 2.74 1xvdC1 PRO 81 HG2 0.30 -0.01 -0.22 -0.04 2.03 2.06 1xvdC1 PRO 81 HG3 0.43 -0.06 0.03 -0.04 2.03 2.40 1xvdC1 PRO 81 HD2 0.12 0.04 0.15 -0.04 3.68 3.95 1xvdC1 PRO 81 HD3 0.18 0.19 0.15 -0.04 3.65 4.14 1xvdC1 SER 82 H -0.41 0.07 0.18 -0.55 8.46 7.76 1xvdC1 SER 82 HA -0.41 0.06 0.40 -0.75 4.49 3.79 1xvdC1 SER 82 HB2 -2.44 -0.07 0.14 -0.04 3.95 1.54 1xvdC1 SER 82 HB3 -1.33 0.04 0.08 -0.04 3.93 2.68 1xvdC1 TRP 83 H -0.39 0.13 -0.03 -0.55 7.97 7.14 1xvdC1 TRP 83 HA -0.12 0.25 0.66 -0.75 4.62 4.66 1xvdC1 TRP 83 HB2 -0.06 -0.11 -0.04 -0.04 3.23 2.99 1xvdC1 TRP 83 HB3 -0.10 -0.02 -0.05 -0.04 3.23 3.03 1xvdC1 TRP 83 HD1 -0.29 -0.00 0.07 -0.04 7.22 6.95 1xvdC1 TRP 83 HE1 -0.30 0.37 0.06 -0.04 10.20 10.28 1xvdC1 TRP 83 HE3 -0.56 -0.07 -0.15 -0.04 7.59 6.77 1xvdC1 TRP 83 HZ2 -0.21 0.05 -0.01 -0.04 7.44 7.22 1xvdC1 TRP 83 HZ3 -0.19 -0.02 -0.06 -0.04 7.13 6.82 1xvdC1 TRP 83 HH2 -0.16 -0.02 -0.03 -0.04 7.19 6.94 1xvdC1 GLY 84 H 0.25 0.37 0.15 -0.55 8.43 8.66 1xvdC1 GLY 84 HA2 0.36 0.10 0.49 -0.51 4.01 4.44 1xvdC1 GLY 84 HA3 0.42 0.05 0.32 -0.51 4.01 4.30 1xvdC1 ASN 85 H 0.39 0.21 0.19 -0.55 8.53 8.78 1xvdC1 ASN 85 HA 0.26 0.09 0.51 -0.75 4.76 4.87 1xvdC1 ASN 85 HB2 0.25 0.00 0.13 -0.04 2.88 3.22 1xvdC1 ASN 85 HB3 0.22 0.08 0.14 -0.04 2.79 3.18 1xvdC1 ASN 85 HD21 0.48 0.52 0.28 -0.04 7.03 8.27 1xvdC1 ASN 85 HD22 0.42 -0.06 0.15 -0.04 7.74 8.21 1xvdC1 GLU 86 H 0.23 0.04 -0.21 -0.55 8.60 8.11 1xvdC1 GLU 86 HA 0.15 0.12 0.35 -0.75 4.29 4.16 1xvdC1 GLU 86 HB2 0.10 0.04 0.07 -0.04 2.09 2.26 1xvdC1 GLU 86 HB3 0.13 -0.01 0.08 -0.04 1.99 2.15 1xvdC1 GLU 86 HG2 0.21 -0.18 -0.08 -0.04 2.34 2.25 1xvdC1 GLU 86 HG3 0.12 0.09 -0.21 -0.04 2.34 2.30 1xvdC1 THR 87 H 0.22 0.28 -0.53 -0.55 8.28 7.70 1xvdC1 THR 87 HA 0.18 0.20 0.73 -0.75 4.39 4.74 1xvdC1 THR 87 HB 0.36 -0.06 0.21 -0.04 4.32 4.80 1xvdC1 THR 87 HG23 0.13 0.00 -0.03 -0.04 1.22 1.28 1xvdC1 THR 88 H 0.19 0.56 -0.12 -0.55 8.28 8.36 1xvdC1 THR 88 HA 0.06 -0.02 0.60 -0.75 4.39 4.27 1xvdC1 THR 88 HB -0.64 0.03 -0.07 -0.04 4.32 3.60 1xvdC1 THR 88 HG23 0.07 0.07 -0.05 -0.04 1.22 1.28 1xvdC1 GLU 89 H 0.26 0.02 0.15 -0.55 8.60 8.48 1xvdC1 GLU 89 HA 0.20 0.18 0.54 -0.75 4.29 4.45 1xvdC1 GLU 89 HB2 0.24 -0.06 0.05 -0.04 2.09 2.28 1xvdC1 GLU 89 HB3 0.15 0.05 0.07 -0.04 1.99 2.22 1xvdC1 GLU 89 HG2 0.30 -0.09 0.05 -0.04 2.34 2.56 1xvdC1 GLU 89 HG3 0.37 0.02 0.04 -0.04 2.34 2.73 1xvdC1 LEU 90 H 0.20 -0.12 -0.14 -0.55 8.37 7.76 1xvdC1 LEU 90 HA 0.18 0.11 0.49 -0.75 4.35 4.37 1xvdC1 LEU 90 HB2 0.31 -0.06 0.00 -0.04 1.64 1.85 1xvdC1 LEU 90 HB3 0.12 0.09 0.02 -0.04 1.64 1.83 1xvdC1 LEU 90 HG 0.24 -0.16 0.01 -0.04 1.64 1.69 1xvdC1 LEU 90 HD13 0.25 0.01 -0.03 -0.04 0.93 1.12 1xvdC1 LEU 90 HD23 -0.41 0.03 -0.06 -0.04 0.89 0.41 1xvdC1 ARG 91 H 0.09 0.20 0.22 -0.55 8.46 8.42 1xvdC1 ARG 91 HA -0.17 0.17 0.83 -0.75 4.34 4.41 1xvdC1 ARG 91 HB2 -0.71 -0.04 0.06 -0.04 1.90 1.17 1xvdC1 ARG 91 HB3 -1.41 -0.01 0.05 -0.04 1.80 0.40 1xvdC1 ARG 91 HG2 -0.10 0.14 -0.46 -0.04 1.67 1.21 1xvdC1 ARG 91 HG3 -0.50 -0.02 -0.04 -0.04 1.67 1.07 1xvdC1 ARG 91 HD2 -0.27 -0.04 0.04 -0.04 3.22 2.90 1xvdC1 ARG 91 HD3 -0.07 0.00 0.11 -0.04 3.22 3.22 1xvdC1 THR 92 H -0.55 0.33 0.19 -0.55 8.28 7.69 1xvdC1 THR 92 HA -0.04 0.12 0.66 -0.75 4.39 4.37 1xvdC1 THR 92 HB -0.72 0.13 -0.30 -0.04 4.32 3.39 1xvdC1 THR 92 HG23 -1.50 -0.01 -0.37 -0.04 1.22 -0.69 1xvdC1 VAL 93 H 0.00 0.19 0.17 -0.55 8.24 8.05 1xvdC1 VAL 93 HA 0.13 0.17 0.69 -0.75 4.13 4.37 1xvdC1 VAL 93 HB 0.05 0.06 0.10 -0.04 2.12 2.29 1xvdC1 VAL 93 HG13 0.07 -0.01 0.02 -0.04 0.97 1.01 1xvdC1 VAL 93 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1xvdC1 ASP 94 H -0.16 0.06 -0.14 -0.55 8.40 7.61 1xvdC1 ASP 94 HA 0.07 0.17 0.25 -0.75 4.63 4.36 1xvdC1 ASP 94 HB2 0.06 0.12 -0.32 -0.04 2.71 2.53 1xvdC1 ASP 94 HB3 0.04 -0.03 0.04 -0.04 2.70 2.71 1xvdC1 TRP 95 H 0.14 0.81 0.11 -0.55 7.97 8.48 1xvdC1 TRP 95 HA -0.04 0.04 0.42 -0.75 4.62 4.29 1xvdC1 TRP 95 HB2 -0.32 0.24 0.11 -0.04 3.23 3.22 1xvdC1 TRP 95 HB3 -0.33 -0.10 -0.10 -0.04 3.23 2.66 1xvdC1 TRP 95 HD1 -0.02 0.10 -0.08 -0.04 7.22 7.18 1xvdC1 TRP 95 HE1 0.06 0.02 -0.00 -0.04 10.20 10.24 1xvdC1 TRP 95 HE3 0.07 -0.05 -0.01 -0.04 7.59 7.56 1xvdC1 TRP 95 HZ2 0.05 0.26 -0.14 -0.04 7.44 7.57 1xvdC1 TRP 95 HZ3 0.05 -0.02 -0.08 -0.04 7.13 7.04 1xvdC1 TRP 95 HH2 -0.10 -0.06 -0.15 -0.04 7.19 6.84 1xvdC1 PHE 96 H 0.30 0.14 -0.35 -0.55 8.34 7.88 1xvdC1 PHE 96 HA -0.00 0.03 0.71 -0.75 4.62 4.60 1xvdC1 PHE 96 HB2 -0.08 0.11 0.04 -0.04 3.15 3.18 1xvdC1 PHE 96 HB3 -0.33 -0.01 0.19 -0.04 3.06 2.87 1xvdC1 PHE 96 HD2 -0.07 -0.08 0.11 -0.04 7.28 7.19 1xvdC1 PHE 96 HE2 0.02 -0.07 -0.09 -0.04 7.38 7.20 1xvdC1 PHE 96 HZ 0.02 0.07 0.07 -0.04 7.32 7.45 1xvdC1 LYS 97 H 0.08 0.29 -0.38 -0.55 8.42 7.84 1xvdC1 LYS 97 HA 0.00 0.14 0.46 -0.75 4.32 4.17 1xvdC1 HIS 98 H 0.15 0.04 -0.23 -0.55 8.41 7.82 1xvdC1 HIS 98 HA 0.02 0.06 0.20 -0.75 4.63 4.17 1xvdC1 HIS 98 HB2 0.05 0.02 -0.00 -0.04 3.26 3.29 1xvdC1 HIS 98 HB3 0.04 -0.08 -0.11 -0.04 3.20 3.00 1xvdC1 HIS 98 HD2 -0.00 -0.10 -0.64 -0.04 6.97 6.18 1xvdC1 HIS 98 HE1 0.26 0.08 0.03 -0.04 7.75 8.07 1xvdC1 ARG 99 H -0.37 0.23 0.07 -0.55 8.46 7.84 1xvdC1 ARG 99 HA -0.03 0.08 0.71 -0.75 4.34 4.35 1xvdC1 ARG 99 HB2 -0.10 0.00 0.00 -0.04 1.90 1.77 1xvdC1 ARG 99 HB3 0.20 -0.01 -0.11 -0.04 1.80 1.83 1xvdC1 ARG 99 HG2 -0.17 0.32 -0.43 -0.04 1.67 1.35 1xvdC1 ARG 99 HG3 -0.50 -0.05 -0.05 -0.04 1.67 1.03 1xvdC1 ARG 99 HD2 0.12 -0.14 0.01 -0.04 3.22 3.17 1xvdC1 ARG 99 HD3 0.00 0.07 0.11 -0.04 3.22 3.35 1xvdC1 ASP 100 H 0.12 0.15 0.05 -0.55 8.40 8.18 1xvdC1 ASP 100 HA 0.09 0.15 0.59 -0.75 4.63 4.71 1xvdC1 ASP 100 HB2 0.07 0.11 0.11 -0.04 2.71 2.96 1xvdC1 ASP 100 HB3 -0.27 -0.05 0.17 -0.04 2.70 2.50 1xvdC1 PRO 101 HA 0.30 0.11 0.38 -0.51 4.44 4.72 1xvdC1 PRO 101 HB2 0.10 0.01 0.01 -0.04 2.28 2.35 1xvdC1 PRO 101 HB3 0.15 0.06 0.09 -0.04 2.02 2.28 1xvdC1 PRO 101 HG2 0.14 0.11 0.01 -0.04 2.03 2.26 1xvdC1 PRO 101 HG3 0.19 0.08 0.07 -0.04 2.03 2.33 1xvdC1 PRO 101 HD2 0.17 -0.01 0.03 -0.04 3.68 3.83 1xvdC1 PRO 101 HD3 0.16 0.36 0.39 -0.04 3.65 4.52 1xvdC1 LEU 102 H 0.03 0.05 -0.37 -0.55 8.37 7.53 1xvdC1 LEU 102 HA -0.07 0.21 0.61 -0.75 4.35 4.34 1xvdC1 LEU 102 HB2 0.04 -0.06 -0.01 -0.04 1.64 1.56 1xvdC1 LEU 102 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 1xvdC1 LEU 102 HG 0.04 -0.07 -0.10 -0.04 1.64 1.46 1xvdC1 LEU 102 HD13 0.08 0.02 0.03 -0.04 0.93 1.02 1xvdC1 LEU 102 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1xvdC1 ARG 103 H -0.20 0.53 -0.51 -0.55 8.46 7.72 1xvdC1 ARG 103 HA -1.29 0.02 0.24 -0.75 4.34 2.56 1xvdC1 ARG 103 HB2 -0.16 0.13 -0.06 -0.04 1.90 1.77 1xvdC1 ARG 103 HB3 -0.13 -0.19 0.13 -0.04 1.80 1.57 1xvdC1 ARG 103 HG2 -0.26 0.01 -0.04 -0.04 1.67 1.34 1xvdC1 ARG 103 HG3 -0.37 0.17 -0.38 -0.04 1.67 1.04 1xvdC1 ARG 103 HD2 -0.33 0.01 -0.07 -0.04 3.22 2.80 1xvdC1 ARG 103 HD3 -0.37 -0.15 -0.00 -0.04 3.22 2.65 1xvdC1 ARG 104 H -0.19 -0.01 -0.27 -0.55 8.46 7.44 1xvdC1 ARG 104 HA 0.06 0.14 0.66 -0.75 4.34 4.44 1xvdC1 ARG 104 HB2 0.24 -0.04 0.04 -0.04 1.90 2.11 1xvdC1 ARG 104 HB3 0.15 0.02 -0.06 -0.04 1.80 1.87 1xvdC1 ARG 104 HG2 0.02 0.09 -0.15 -0.04 1.67 1.59 1xvdC1 ARG 104 HG3 0.02 -0.13 -0.29 -0.04 1.67 1.22 1xvdC1 ARG 104 HD2 0.15 0.01 -0.07 -0.04 3.22 3.27 1xvdC1 ARG 104 HD3 0.08 0.04 -0.07 -0.04 3.22 3.23 1xvdC1 TRP 105 H 0.23 0.16 0.24 -0.55 7.97 8.05 1xvdC1 TRP 105 HA 0.26 0.22 0.76 -0.75 4.62 5.11 1xvdC1 TRP 105 HB2 0.17 -0.03 0.13 -0.04 3.23 3.46 1xvdC1 TRP 105 HB3 0.29 0.10 0.02 -0.04 3.23 3.60 1xvdC1 TRP 105 HD1 0.21 0.15 0.07 -0.04 7.22 7.61 1xvdC1 TRP 105 HE1 0.09 0.00 -0.02 -0.04 10.20 10.23 1xvdC1 TRP 105 HE3 0.12 -0.00 0.02 -0.04 7.59 7.69 1xvdC1 TRP 105 HZ2 0.05 0.03 -0.02 -0.04 7.44 7.47 1xvdC1 TRP 105 HZ3 0.07 0.06 0.01 -0.04 7.13 7.23 1xvdC1 TRP 105 HH2 0.05 0.06 -0.00 -0.04 7.19 7.25 1xvdC1 HIS 106 H 0.59 0.20 0.10 -0.55 8.41 8.75 1xvdC1 HIS 106 HA 0.24 0.06 0.26 -0.75 4.63 4.43 1xvdC1 HIS 106 HB2 0.23 0.05 0.14 -0.04 3.26 3.65 1xvdC1 HIS 106 HB3 0.18 -0.00 0.09 -0.04 3.20 3.43 1xvdC1 HIS 106 HD2 0.11 0.03 -0.00 -0.04 6.97 7.07 1xvdC1 HIS 106 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 1xvdC1 ALA 107 H -0.60 0.10 -0.11 -0.55 8.40 7.24 1xvdC1 ALA 107 HA -0.20 0.06 0.39 -0.75 4.34 3.84 1xvdC1 ALA 107 HB3 -0.94 0.02 0.05 -0.04 1.41 0.51 1xvdC1 PRO 108 HA -0.25 0.07 0.48 -0.51 4.44 4.23 1xvdC1 PRO 108 HB2 -0.18 0.04 0.05 -0.04 2.28 2.15 1xvdC1 PRO 108 HB3 -0.17 0.07 0.09 -0.04 2.02 1.97 1xvdC1 PRO 108 HG2 -0.46 0.03 0.15 -0.04 2.03 1.70 1xvdC1 PRO 108 HG3 -0.48 0.05 0.06 -0.04 2.03 1.62 1xvdC1 PRO 108 HD2 -0.87 0.52 -0.12 -0.04 3.68 3.16 1xvdC1 PRO 108 HD3 -2.30 0.00 0.05 -0.04 3.65 1.36 1xvdC1 TYR 109 H -0.18 0.46 -0.22 -0.55 8.29 7.80 1xvdC1 TYR 109 HA -0.32 0.02 0.36 -0.75 4.56 3.86 1xvdC1 TYR 109 HB2 -0.61 0.01 -0.07 -0.04 3.06 2.35 1xvdC1 TYR 109 HB3 -0.66 0.11 0.07 -0.04 2.98 2.47 1xvdC1 TYR 109 HD2 -0.66 -0.00 -0.07 -0.04 7.15 6.38 1xvdC1 TYR 109 HE2 -0.29 0.02 -0.06 -0.04 6.85 6.48 1xvdC1 VAL 110 H -0.31 0.60 0.01 -0.55 8.24 7.99 1xvdC1 VAL 110 HA -0.40 0.03 0.45 -0.75 4.13 3.45 1xvdC1 VAL 110 HB -0.11 -0.02 0.04 -0.04 2.12 1.98 1xvdC1 VAL 110 HG13 -0.32 0.01 0.01 -0.04 0.97 0.63 1xvdC1 VAL 110 HG23 -0.10 0.08 0.00 -0.04 0.95 0.89 1xvdC1 LYS 111 H -0.21 0.43 -0.33 -0.55 8.42 7.75 1xvdC1 LYS 111 HA -0.09 0.02 0.44 -0.75 4.32 3.94 1xvdC1 LYS 111 HB2 -0.14 0.09 0.15 -0.04 1.87 1.93 1xvdC1 LYS 111 HB3 -0.15 0.09 0.23 -0.04 1.79 1.92 1xvdC1 LYS 111 HG2 -0.07 -0.03 -0.19 -0.04 1.46 1.13 1xvdC1 LYS 111 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.36 1xvdC1 LYS 111 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1xvdC1 LYS 111 HD3 -0.09 0.00 0.00 -0.04 1.68 1.55 1xvdC1 LYS 111 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1xvdC1 LYS 111 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1xvdC1 ASP 112 H -0.18 0.65 0.01 -0.55 8.40 8.33 1xvdC1 ASP 112 HA -0.07 0.01 0.43 -0.75 4.63 4.24 1xvdC1 ASP 112 HB2 -0.19 0.11 0.16 -0.04 2.71 2.75 1xvdC1 ASP 112 HB3 -0.09 -0.04 0.01 -0.04 2.70 2.54 1xvdC1 LYS 113 H -0.32 0.54 -0.11 -0.55 8.42 7.97 1xvdC1 LYS 113 HA -0.11 0.01 0.39 -0.75 4.32 3.86 1xvdC1 LYS 113 HB2 -0.55 0.04 0.09 -0.04 1.87 1.41 1xvdC1 LYS 113 HB3 -0.31 0.05 0.08 -0.04 1.79 1.56 1xvdC1 LYS 113 HG2 -0.14 -0.02 -0.11 -0.04 1.46 1.15 1xvdC1 LYS 113 HG3 -0.16 -0.03 0.04 -0.04 1.46 1.27 1xvdC1 LYS 113 HD2 -0.14 0.01 -0.05 -0.04 1.69 1.46 1xvdC1 LYS 113 HD3 -0.24 -0.01 -0.04 -0.04 1.68 1.35 1xvdC1 LYS 113 HE2 -0.66 0.03 -0.06 -0.04 2.99 2.26 1xvdC1 LYS 113 HE3 -0.07 0.00 -0.11 -0.04 2.99 2.77 1xvdC1 ALA 114 H -0.08 0.57 -0.32 -0.55 8.40 8.02 1xvdC1 ALA 114 HA 0.15 -0.02 0.44 -0.75 4.34 4.16 1xvdC1 ALA 114 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 1xvdC1 GLU 115 H 0.01 0.52 -0.12 -0.55 8.60 8.47 1xvdC1 GLU 115 HA 0.06 -0.00 0.43 -0.75 4.29 4.02 1xvdC1 GLU 115 HB2 0.01 0.10 0.14 -0.04 2.09 2.31 1xvdC1 GLU 115 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 1xvdC1 GLU 115 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1xvdC1 GLU 115 HG3 -0.02 0.44 0.15 -0.04 2.34 2.87 1xvdC1 GLU 116 H 0.08 0.52 -0.12 -0.55 8.60 8.54 1xvdC1 GLU 116 HA 0.19 0.00 0.39 -0.75 4.29 4.12 1xvdC1 GLU 116 HB2 0.12 0.15 0.17 -0.04 2.09 2.49 1xvdC1 GLU 116 HB3 0.16 -0.05 0.01 -0.04 1.99 2.06 1xvdC1 GLU 116 HG2 0.08 -0.04 0.02 -0.04 2.34 2.37 1xvdC1 GLU 116 HG3 0.07 -0.01 0.05 -0.04 2.34 2.41 1xvdC1 TRP 117 H 0.31 0.50 -0.26 -0.55 7.97 7.96 1xvdC1 TRP 117 HA 0.06 -0.00 0.43 -0.75 4.62 4.35 1xvdC1 TRP 117 HB2 0.01 0.05 0.13 -0.04 3.23 3.38 1xvdC1 TRP 117 HB3 0.01 0.17 0.26 -0.04 3.23 3.63 1xvdC1 TRP 117 HD1 0.00 0.01 0.01 -0.04 7.22 7.20 1xvdC1 TRP 117 HE1 0.01 -0.00 -0.03 -0.04 10.20 10.13 1xvdC1 TRP 117 HE3 0.06 -0.01 0.09 -0.04 7.59 7.69 1xvdC1 TRP 117 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 1xvdC1 TRP 117 HZ3 0.06 -0.00 -0.03 -0.04 7.13 7.12 1xvdC1 TRP 117 HH2 0.01 0.01 -0.03 -0.04 7.19 7.15 1xvdC1 ARG 118 H 0.16 0.65 0.08 -0.55 8.46 8.79 1xvdC1 ARG 118 HA -0.35 -0.01 0.39 -0.75 4.34 3.62 1xvdC1 ARG 118 HB2 0.03 0.08 0.15 -0.04 1.90 2.11 1xvdC1 ARG 118 HB3 -0.06 -0.04 0.06 -0.04 1.80 1.72 1xvdC1 ARG 118 HG2 -0.13 -0.07 0.07 -0.04 1.67 1.50 1xvdC1 ARG 118 HG3 0.05 0.17 0.08 -0.04 1.67 1.93 1xvdC1 ARG 118 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.11 1xvdC1 ARG 118 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1xvdC1 TYR 119 H 0.19 0.67 -0.20 -0.55 8.29 8.40 1xvdC1 TYR 119 HA 0.00 0.00 0.47 -0.75 4.56 4.29 1xvdC1 TYR 119 HB2 0.03 -0.01 0.08 -0.04 3.06 3.13 1xvdC1 TYR 119 HB3 0.07 0.11 0.11 -0.04 2.98 3.23 1xvdC1 TYR 119 HD2 0.05 0.00 0.01 -0.04 7.15 7.17 1xvdC1 TYR 119 HE2 0.07 0.01 -0.03 -0.04 6.85 6.85 1xvdC1 THR 120 H 0.13 0.58 -0.16 -0.55 8.28 8.28 1xvdC1 THR 120 HA -0.06 -0.03 0.42 -0.75 4.39 3.97 1xvdC1 THR 120 HB 0.29 0.20 0.28 -0.04 4.32 5.05 1xvdC1 THR 120 HG23 0.28 -0.04 -0.11 -0.04 1.22 1.32 1xvdC1 ASP 121 H -0.26 0.57 -0.11 -0.55 8.40 8.05 1xvdC1 ASP 121 HA -0.26 -0.01 0.41 -0.75 4.63 4.01 1xvdC1 ASP 121 HB2 -0.72 -0.01 0.09 -0.04 2.71 2.03 1xvdC1 ASP 121 HB3 -0.37 0.17 0.17 -0.04 2.70 2.63 1xvdC1 ARG 122 H -0.13 0.49 -0.16 -0.55 8.46 8.11 1xvdC1 ARG 122 HA -0.09 -0.01 0.42 -0.75 4.34 3.91 1xvdC1 ARG 122 HB2 0.03 0.13 0.24 -0.04 1.90 2.26 1xvdC1 ARG 122 HB3 0.06 0.00 0.01 -0.04 1.80 1.83 1xvdC1 ARG 122 HG2 0.03 -0.03 0.02 -0.04 1.67 1.66 1xvdC1 ARG 122 HG3 -0.03 -0.03 0.06 -0.04 1.67 1.63 1xvdC1 ARG 122 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.15 1xvdC1 ARG 122 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 1xvdC1 PHE 123 H -0.25 0.72 -0.11 -0.55 8.34 8.15 1xvdC1 PHE 123 HA -0.32 -0.01 0.42 -0.75 4.62 3.96 1xvdC1 PHE 123 HB2 -0.99 -0.01 0.10 -0.04 3.15 2.21 1xvdC1 PHE 123 HB3 -0.94 0.17 0.24 -0.04 3.06 2.49 1xvdC1 PHE 123 HD2 -0.88 0.02 -0.02 -0.04 7.28 6.36 1xvdC1 PHE 123 HE2 -0.47 -0.01 -0.03 -0.04 7.38 6.84 1xvdC1 PHE 123 HZ -0.21 0.02 -0.07 -0.04 7.32 7.02 1xvdC1 LEU 124 H -0.35 0.67 -0.03 -0.55 8.37 8.11 1xvdC1 LEU 124 HA -0.85 -0.02 0.45 -0.75 4.35 3.17 1xvdC1 LEU 124 HB2 -0.31 0.11 0.16 -0.04 1.64 1.56 1xvdC1 LEU 124 HB3 -0.77 -0.04 0.02 -0.04 1.64 0.81 1xvdC1 LEU 124 HG -0.30 0.18 0.06 -0.04 1.64 1.55 1xvdC1 LEU 124 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1xvdC1 LEU 124 HD23 -1.00 -0.02 -0.01 -0.04 0.89 -0.19 1xvdC1 GLN 125 H -0.19 0.57 -0.08 -0.55 8.47 8.22 1xvdC1 GLN 125 HA -0.00 0.01 0.44 -0.75 4.36 4.06 1xvdC1 GLN 125 HB2 -0.09 0.13 0.16 -0.04 2.15 2.31 1xvdC1 GLN 125 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.92 1xvdC1 GLN 125 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 1xvdC1 GLN 125 HG3 -0.08 0.11 0.09 -0.04 2.39 2.47 1xvdC1 GLN 125 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.87 1xvdC1 GLN 125 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1xvdC1 GLY 126 H -0.19 0.47 -0.30 -0.55 8.43 7.87 1xvdC1 GLY 126 HA2 -0.08 0.03 0.52 -0.51 4.01 3.98 1xvdC1 GLY 126 HA3 -0.11 0.07 0.32 -0.51 4.01 3.78 1xvdC1 TYR 127 H -0.31 0.54 -0.08 -0.55 8.29 7.88 1xvdC1 TYR 127 HA -0.24 0.00 0.42 -0.75 4.56 3.99 1xvdC1 TYR 127 HB2 -1.08 0.08 0.10 -0.04 3.06 2.12 1xvdC1 TYR 127 HB3 -0.42 0.11 0.21 -0.04 2.98 2.84 1xvdC1 TYR 127 HD2 0.01 0.07 -0.19 -0.04 7.15 7.00 1xvdC1 TYR 127 HE2 0.10 -0.01 -0.11 -0.04 6.85 6.78 1xvdC1 SER 128 H 0.17 0.73 0.03 -0.55 8.46 8.84 1xvdC1 SER 128 HA 0.09 -0.02 0.51 -0.75 4.49 4.32 1xvdC1 SER 128 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 1xvdC1 SER 128 HB3 0.24 -0.02 0.09 -0.04 3.93 4.20 1xvdC1 ALA 129 H -0.02 0.44 -0.25 -0.55 8.40 8.01 1xvdC1 ALA 129 HA -0.04 0.04 0.47 -0.75 4.34 4.06 1xvdC1 ALA 129 HB3 -0.04 0.00 0.14 -0.04 1.41 1.48 1xvdC1 ASP 130 H -0.12 0.37 -0.33 -0.55 8.40 7.77 1xvdC1 ASP 130 HA -0.08 0.09 0.62 -0.75 4.63 4.51 1xvdC1 ASP 130 HB2 -0.11 0.22 0.16 -0.04 2.71 2.94 1xvdC1 ASP 130 HB3 -0.20 -0.10 0.08 -0.04 2.70 2.44 1xvdC1 GLY 131 H -0.13 0.30 -0.57 -0.55 8.43 7.48 1xvdC1 GLY 131 HA2 -0.11 0.07 0.36 -0.51 4.01 3.82 1xvdC1 GLY 131 HA3 -0.09 0.05 0.35 -0.51 4.01 3.81 1xvdC1 GLN 132 H -0.44 0.31 -0.20 -0.55 8.47 7.59 1xvdC1 GLN 132 HA -0.18 0.11 0.39 -0.75 4.36 3.93 1xvdC1 GLN 132 HB2 -1.27 -0.01 0.03 -0.04 2.15 0.86 1xvdC1 GLN 132 HB3 -0.28 -0.03 0.04 -0.04 2.02 1.71 1xvdC1 GLN 132 HG2 -0.17 0.03 0.01 -0.04 2.40 2.23 1xvdC1 GLN 132 HG3 -0.32 0.05 -0.04 -0.04 2.39 2.04 1xvdC1 GLN 132 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.86 1xvdC1 GLN 132 HE22 -0.16 0.06 -0.01 -0.04 7.69 7.55 1xvdC1 ILE 133 H -0.21 0.12 -0.36 -0.55 8.25 7.25 1xvdC1 ILE 133 HA 0.17 0.01 0.35 -0.75 4.18 3.96 1xvdC1 ILE 133 HB 0.18 -0.05 0.04 -0.04 1.89 2.02 1xvdC1 ILE 133 HG12 0.01 0.07 -0.07 -0.04 1.49 1.46 1xvdC1 ILE 133 HG13 0.06 0.05 -0.05 -0.04 1.21 1.23 1xvdC1 ILE 133 HG23 -0.02 0.04 -0.10 -0.04 0.93 0.80 1xvdC1 ILE 133 HD13 0.15 -0.02 0.03 -0.04 0.88 0.99 1xvdC1 ARG 134 H -0.04 0.38 -0.39 -0.55 8.46 7.85 1xvdC1 ARG 134 HA 0.02 0.04 0.39 -0.75 4.34 4.04 1xvdC1 ARG 134 HB2 -0.03 0.07 0.13 -0.04 1.90 2.03 1xvdC1 ARG 134 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 1xvdC1 ARG 134 HG2 -0.01 -0.05 0.08 -0.04 1.67 1.65 1xvdC1 ARG 134 HG3 -0.03 0.00 0.12 -0.04 1.67 1.72 1xvdC1 ARG 134 HD2 -0.02 -0.07 0.05 -0.04 3.22 3.14 1xvdC1 ARG 134 HD3 -0.03 -0.04 0.08 -0.04 3.22 3.18 1xvdC1 ALA 135 H 0.00 0.29 -0.13 -0.55 8.40 8.02 1xvdC1 ALA 135 HA 0.03 0.12 0.66 -0.75 4.34 4.40 1xvdC1 ALA 135 HB3 0.01 -0.01 0.13 -0.04 1.41 1.49 1xvdC1 MET 136 H 0.09 0.38 -0.41 -0.55 8.47 7.98 1xvdC1 MET 136 HA 0.13 0.19 0.81 -0.75 4.52 4.88 1xvdC1 MET 136 HB2 0.18 -0.00 0.10 -0.04 2.15 2.39 1xvdC1 MET 136 HB3 0.17 0.04 0.09 -0.04 2.03 2.29 1xvdC1 MET 136 HG2 0.31 0.08 -0.17 -0.04 2.63 2.82 1xvdC1 MET 136 HG3 0.26 -0.00 -0.23 -0.04 2.56 2.55 1xvdC1 MET 136 HE3 0.26 -0.01 0.04 -0.04 2.10 2.35 1xvdC1 ASN 137 H 0.20 0.68 0.29 -0.55 8.53 9.15 1xvdC1 ASN 137 HA 0.17 0.13 0.48 -0.75 4.76 4.79 1xvdC1 ASN 137 HB2 0.29 0.14 0.22 -0.04 2.88 3.48 1xvdC1 ASN 137 HB3 0.42 -0.07 0.29 -0.04 2.79 3.39 1xvdC1 ASN 137 HD21 0.25 -0.02 0.07 -0.04 7.03 7.29 1xvdC1 ASN 137 HD22 0.24 0.12 0.09 -0.04 7.74 8.15 1xvdC1 PRO 138 HA 0.16 0.10 0.45 -0.51 4.44 4.64 1xvdC1 PRO 138 HB2 0.11 -0.03 0.09 -0.04 2.28 2.40 1xvdC1 PRO 138 HB3 0.11 0.06 0.11 -0.04 2.02 2.25 1xvdC1 PRO 138 HG2 0.09 0.03 0.13 -0.04 2.03 2.23 1xvdC1 PRO 138 HG3 0.10 0.19 0.15 -0.04 2.03 2.43 1xvdC1 PRO 138 HD2 0.14 0.00 0.26 -0.04 3.68 4.04 1xvdC1 PRO 138 HD3 0.13 0.32 0.32 -0.04 3.65 4.37 1xvdC1 THR 139 H 0.18 0.17 -0.10 -0.55 8.28 7.99 1xvdC1 THR 139 HA 0.14 0.11 0.47 -0.75 4.39 4.35 1xvdC1 THR 139 HB 0.21 -0.01 0.10 -0.04 4.32 4.58 1xvdC1 THR 139 HG23 0.24 0.01 -0.10 -0.04 1.22 1.34 1xvdC1 TRP 140 H 0.30 0.15 -0.15 -0.55 7.97 7.72 1xvdC1 TRP 140 HA 0.10 -0.01 0.41 -0.75 4.62 4.37 1xvdC1 TRP 140 HB2 -0.85 0.02 0.13 -0.04 3.23 2.49 1xvdC1 TRP 140 HB3 -0.01 0.22 0.16 -0.04 3.23 3.55 1xvdC1 TRP 140 HD1 0.11 0.06 -0.17 -0.04 7.22 7.18 1xvdC1 TRP 140 HE1 0.10 -0.07 -0.05 -0.04 10.20 10.14 1xvdC1 TRP 140 HE3 -1.51 0.01 -0.01 -0.04 7.59 6.04 1xvdC1 TRP 140 HZ2 0.19 -0.01 -0.02 -0.04 7.44 7.57 1xvdC1 TRP 140 HZ3 -0.71 0.04 -0.09 -0.04 7.13 6.33 1xvdC1 TRP 140 HH2 -0.28 0.02 -0.13 -0.04 7.19 6.75 1xvdC1 ARG 141 H 0.30 0.57 -0.22 -0.55 8.46 8.56 1xvdC1 ARG 141 HA 0.15 -0.04 0.36 -0.75 4.34 4.05 1xvdC1 ARG 141 HB2 0.25 0.11 0.01 -0.04 1.90 2.22 1xvdC1 ARG 141 HB3 0.21 0.09 0.14 -0.04 1.80 2.19 1xvdC1 ARG 141 HG2 0.28 -0.02 -0.25 -0.04 1.67 1.64 1xvdC1 ARG 141 HG3 0.11 -0.08 -0.03 -0.04 1.67 1.63 1xvdC1 ARG 141 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1xvdC1 ARG 141 HD3 0.12 0.09 -0.06 -0.04 3.22 3.33 1xvdC1 ASP 142 H 0.16 0.70 0.01 -0.55 8.40 8.72 1xvdC1 ASP 142 HA 0.14 0.06 0.52 -0.75 4.63 4.59 1xvdC1 ASP 142 HB2 0.06 0.04 0.11 -0.04 2.71 2.88 1xvdC1 ASP 142 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.69 1xvdC1 GLU 143 H 0.03 0.64 -0.10 -0.55 8.60 8.63 1xvdC1 GLU 143 HA -0.16 0.17 0.96 -0.75 4.29 4.51 1xvdC1 GLU 143 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.09 1xvdC1 GLU 143 HB3 -0.18 0.01 0.12 -0.04 1.99 1.89 1xvdC1 GLU 143 HG2 -0.32 -0.08 -0.08 -0.04 2.34 1.82 1xvdC1 GLU 143 HG3 -0.15 -0.01 0.03 -0.04 2.34 2.18 1xvdC1 PHE 144 H 0.01 0.33 0.18 -0.55 8.34 8.30 1xvdC1 PHE 144 HA 0.22 0.00 0.62 -0.75 4.62 4.71 1xvdC1 PHE 144 HB2 -1.37 0.12 0.19 -0.04 3.15 2.06 1xvdC1 PHE 144 HB3 -0.81 -0.04 0.04 -0.04 3.06 2.21 1xvdC1 PHE 144 HD2 -0.06 -0.02 -0.01 -0.04 7.28 7.14 1xvdC1 PHE 144 HE2 -0.04 0.06 -0.08 -0.04 7.38 7.28 1xvdC1 PHE 144 HZ 0.03 0.16 -0.55 -0.04 7.32 6.93 1xvdC1 ILE 145 H -0.16 0.52 0.00 -0.55 8.25 8.06 1xvdC1 ILE 145 HA 0.12 0.03 0.70 -0.75 4.18 4.28 1xvdC1 ILE 145 HB 0.12 0.32 0.22 -0.04 1.89 2.51 1xvdC1 ILE 145 HG12 -0.53 0.19 -0.09 -0.04 1.49 1.02 1xvdC1 ILE 145 HG13 0.14 -0.04 -0.04 -0.04 1.21 1.23 1xvdC1 ILE 145 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.96 1xvdC1 ILE 145 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.77 1xvdC1 ASN 146 H 0.10 0.39 -0.09 -0.55 8.53 8.39 1xvdC1 ASN 146 HA 0.15 0.06 0.36 -0.75 4.76 4.57 1xvdC1 ASN 146 HB2 -0.08 0.01 0.12 -0.04 2.88 2.89 1xvdC1 ASN 146 HB3 -0.13 0.26 0.10 -0.04 2.79 2.97 1xvdC1 ASN 146 HD21 -0.25 -0.06 -0.01 -0.04 7.03 6.67 1xvdC1 ASN 146 HD22 -0.23 0.07 -0.05 -0.04 7.74 7.49 1xvdC1 ARG 147 H -0.13 0.31 -0.28 -0.55 8.46 7.81 1xvdC1 ARG 147 HA -0.16 0.10 0.64 -0.75 4.34 4.16 1xvdC1 ARG 147 HB2 -0.32 0.01 0.07 -0.04 1.90 1.62 1xvdC1 ARG 147 HB3 -0.61 0.32 0.25 -0.04 1.80 1.72 1xvdC1 ARG 147 HG2 -1.00 -0.04 -0.26 -0.04 1.67 0.32 1xvdC1 ARG 147 HG3 -0.34 -0.01 -0.07 -0.04 1.67 1.21 1xvdC1 ARG 147 HD2 -0.83 0.03 0.00 -0.04 3.22 2.39 1xvdC1 ARG 147 HD3 -0.50 -0.05 -0.03 -0.04 3.22 2.60 1xvdC1 TYR 148 H -0.14 0.33 0.06 -0.55 8.29 7.99 1xvdC1 TYR 148 HA 0.37 0.05 0.50 -0.75 4.56 4.72 1xvdC1 TYR 148 HB2 0.31 0.14 0.22 -0.04 3.06 3.68 1xvdC1 TYR 148 HB3 0.45 -0.02 0.02 -0.04 2.98 3.39 1xvdC1 TYR 148 HD2 -0.18 -0.01 -0.07 -0.04 7.15 6.84 1xvdC1 TYR 148 HE2 -0.27 -0.03 -0.04 -0.04 6.85 6.47 1xvdC1 TRP 149 H 0.36 0.64 0.11 -0.55 7.97 8.53 1xvdC1 TRP 149 HA -0.63 -0.00 0.49 -0.75 4.62 3.72 1xvdC1 TRP 149 HB2 -0.65 -0.00 0.16 -0.04 3.23 2.70 1xvdC1 TRP 149 HB3 -0.17 0.24 0.26 -0.04 3.23 3.53 1xvdC1 TRP 149 HD1 -0.09 0.06 -0.05 -0.04 7.22 7.09 1xvdC1 TRP 149 HE1 -0.09 -0.00 -0.04 -0.04 10.20 10.03 1xvdC1 TRP 149 HE3 -1.46 0.03 0.03 -0.04 7.59 6.14 1xvdC1 TRP 149 HZ2 0.02 -0.00 -0.10 -0.04 7.44 7.31 1xvdC1 TRP 149 HZ3 -0.45 -0.02 -0.08 -0.04 7.13 6.54 1xvdC1 TRP 149 HH2 0.06 -0.01 -0.05 -0.04 7.19 7.15 1xvdC1 GLY 150 H 0.09 0.28 -0.53 -0.55 8.43 7.72 1xvdC1 GLY 150 HA2 -0.23 -0.03 0.28 -0.51 4.01 3.52 1xvdC1 GLY 150 HA3 -0.04 0.30 0.20 -0.51 4.01 3.96 1xvdC1 ALA 151 H 0.07 0.50 -0.25 -0.55 8.40 8.17 1xvdC1 ALA 151 HA 0.14 0.02 0.40 -0.75 4.34 4.15 1xvdC1 ALA 151 HB3 0.17 0.02 0.09 -0.04 1.41 1.65 1xvdC1 PHE 152 H -0.03 0.45 -0.41 -0.55 8.34 7.80 1xvdC1 PHE 152 HA -0.42 -0.03 0.37 -0.75 4.62 3.79 1xvdC1 PHE 152 HB2 -0.00 0.09 0.14 -0.04 3.15 3.33 1xvdC1 PHE 152 HB3 -0.73 0.23 0.09 -0.04 3.06 2.61 1xvdC1 PHE 152 HD2 -0.35 0.05 -0.03 -0.04 7.28 6.90 1xvdC1 PHE 152 HE2 0.08 0.00 -0.04 -0.04 7.38 7.38 1xvdC1 PHE 152 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29 1xvdC1 LEU 153 H -0.45 0.52 -0.44 -0.55 8.37 7.46 1xvdC1 LEU 153 HA -0.62 -0.02 0.43 -0.75 4.35 3.39 1xvdC1 LEU 153 HB2 -0.55 -0.01 0.20 -0.04 1.64 1.24 1xvdC1 LEU 153 HB3 -0.54 0.08 0.16 -0.04 1.64 1.30 1xvdC1 LEU 153 HG -0.76 0.10 0.07 -0.04 1.64 1.01 1xvdC1 LEU 153 HD13 -1.27 -0.03 -0.28 -0.04 0.93 -0.69 1xvdC1 LEU 153 HD23 -0.42 0.00 0.03 -0.04 0.89 0.46 1xvdC1 PHE 154 H -0.52 0.46 -0.22 -0.55 8.34 7.51 1xvdC1 PHE 154 HA -0.50 0.01 0.41 -0.75 4.62 3.78 1xvdC1 PHE 154 HB2 -2.21 0.20 0.10 -0.04 3.15 1.19 1xvdC1 PHE 154 HB3 -1.57 -0.03 0.03 -0.04 3.06 1.45 1xvdC1 PHE 154 HD2 -0.34 0.10 0.06 -0.04 7.28 7.06 1xvdC1 PHE 154 HE2 -0.16 0.00 -0.09 -0.04 7.38 7.09 1xvdC1 PHE 154 HZ -0.14 -0.03 -0.01 -0.04 7.32 7.09 1xvdC1 ASN 155 H -0.98 0.29 -0.38 -0.55 8.53 6.92 1xvdC1 ASN 155 HA -0.31 0.05 0.43 -0.75 4.76 4.18 1xvdC1 ASN 155 HB2 -0.13 -0.00 0.07 -0.04 2.88 2.78 1xvdC1 ASN 155 HB3 -0.94 0.21 0.19 -0.04 2.79 2.21 1xvdC1 ASN 155 HD21 0.87 -0.04 -0.05 -0.04 7.03 7.77 1xvdC1 ASN 155 HD22 0.80 0.01 -0.07 -0.04 7.74 8.44 1xvdC1 GLU 156 H -0.73 0.49 -0.03 -0.55 8.60 7.79 1xvdC1 GLU 156 HA -0.21 -0.01 0.38 -0.75 4.29 3.70 1xvdC1 GLU 156 HB2 -0.39 0.09 0.15 -0.04 2.09 1.89 1xvdC1 GLU 156 HB3 -0.20 0.08 0.07 -0.04 1.99 1.90 1xvdC1 GLU 156 HG2 -1.00 0.15 0.03 -0.04 2.34 1.48 1xvdC1 GLU 156 HG3 -0.31 -0.03 -0.07 -0.04 2.34 1.89 1xvdC1 TYR 157 H -0.28 0.66 -0.12 -0.55 8.29 8.00 1xvdC1 TYR 157 HA -0.19 -0.01 0.39 -0.75 4.56 3.99 1xvdC1 TYR 157 HB2 -0.43 0.04 0.09 -0.04 3.06 2.72 1xvdC1 TYR 157 HB3 -0.35 0.08 0.14 -0.04 2.98 2.81 1xvdC1 TYR 157 HD2 -0.18 0.02 -0.04 -0.04 7.15 6.92 1xvdC1 TYR 157 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1xvdC1 GLY 158 H -0.13 0.60 -0.23 -0.55 8.43 8.11 1xvdC1 GLY 158 HA2 -0.48 0.01 0.40 -0.51 4.01 3.42 1xvdC1 GLY 158 HA3 0.04 0.09 0.29 -0.51 4.01 3.92 1xvdC1 LEU 159 H -0.11 0.47 -0.22 -0.55 8.37 7.95 1xvdC1 LEU 159 HA -0.11 0.02 0.42 -0.75 4.35 3.92 1xvdC1 LEU 159 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 1xvdC1 LEU 159 HB3 0.03 -0.07 -0.00 -0.04 1.64 1.56 1xvdC1 LEU 159 HG 0.06 0.27 0.03 -0.04 1.64 1.96 1xvdC1 LEU 159 HD13 0.16 -0.03 -0.05 -0.04 0.93 0.96 1xvdC1 LEU 159 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 1xvdC1 PHE 160 H -0.07 0.47 -0.29 -0.55 8.34 7.90 1xvdC1 PHE 160 HA -0.12 -0.00 0.51 -0.75 4.62 4.25 1xvdC1 PHE 160 HB2 -0.20 -0.10 0.04 -0.04 3.15 2.86 1xvdC1 PHE 160 HB3 -0.39 0.19 0.22 -0.04 3.06 3.04 1xvdC1 PHE 160 HD2 -0.49 0.15 -0.02 -0.04 7.28 6.88 1xvdC1 PHE 160 HE2 -0.10 -0.02 -0.08 -0.04 7.38 7.14 1xvdC1 PHE 160 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.18 1xvdC1 ASN 161 H -0.75 0.60 -0.06 -0.55 8.53 7.77 1xvdC1 ASN 161 HA -1.21 -0.03 0.38 -0.75 4.76 3.16 1xvdC1 ASN 161 HB2 -1.93 0.13 0.18 -0.04 2.88 1.23 1xvdC1 ASN 161 HB3 -2.82 -0.01 -0.00 -0.04 2.79 -0.08 1xvdC1 ASN 161 HD21 -0.25 -0.02 0.00 -0.04 7.03 6.72 1xvdC1 ASN 161 HD22 -0.64 -0.04 0.08 -0.04 7.74 7.10 1xvdC1 ALA 162 H -0.50 0.35 -0.46 -0.55 8.40 7.24 1xvdC1 ALA 162 HA -0.17 0.11 0.45 -0.75 4.34 3.98 1xvdC1 ALA 162 HB3 -0.22 0.05 0.01 -0.04 1.41 1.21 1xvdC1 HIS 163 H -0.12 0.54 -0.46 -0.55 8.41 7.82 1xvdC1 HIS 163 HA -0.03 0.02 0.60 -0.75 4.63 4.46 1xvdC1 HIS 163 HB2 -0.17 0.24 0.12 -0.04 3.26 3.40 1xvdC1 HIS 163 HB3 -0.02 -0.11 0.07 -0.04 3.20 3.09 1xvdC1 HIS 163 HD2 0.30 -0.04 0.07 -0.04 6.97 7.25 1xvdC1 HIS 163 HE1 0.04 -0.04 -0.11 -0.04 7.75 7.59 1xvdC1 SER 164 H -0.26 0.63 -0.20 -0.55 8.46 8.09 1xvdC1 SER 164 HA -0.12 0.00 0.34 -0.75 4.49 3.96 1xvdC1 SER 164 HB2 -0.10 -0.05 0.08 -0.04 3.95 3.84 1xvdC1 SER 164 HB3 -0.28 0.06 0.18 -0.04 3.93 3.85 1xvdC1 GLN 165 H -0.04 0.30 -0.19 -0.55 8.47 7.99 1xvdC1 GLN 165 HA -0.01 0.12 0.55 -0.75 4.36 4.27 1xvdC1 GLN 165 HB2 -0.03 0.09 0.10 -0.04 2.15 2.27 1xvdC1 GLN 165 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 1xvdC1 GLN 165 HG2 0.09 -0.11 -0.06 -0.04 2.40 2.27 1xvdC1 GLN 165 HG3 0.03 -0.01 0.09 -0.04 2.39 2.46 1xvdC1 GLN 165 HE21 0.28 -0.03 0.13 -0.04 6.97 7.31 1xvdC1 GLN 165 HE22 0.13 -0.07 0.06 -0.04 7.69 7.77 1xvdC1 GLY 166 H 0.03 0.25 -0.15 -0.55 8.43 8.01 1xvdC1 GLY 166 HA2 0.04 -0.04 0.45 -0.51 4.01 3.96 1xvdC1 GLY 166 HA3 0.11 0.08 0.32 -0.51 4.01 4.01 1xvdC1 ALA 167 H -0.04 0.48 -0.26 -0.55 8.40 8.04 1xvdC1 ALA 167 HA -0.13 -0.01 0.42 -0.75 4.34 3.87 1xvdC1 ALA 167 HB3 -0.05 0.04 0.06 -0.04 1.41 1.41 1xvdC1 ARG 168 H -0.06 0.21 -0.47 -0.55 8.46 7.59 1xvdC1 ARG 168 HA -0.00 0.12 0.77 -0.75 4.34 4.47 1xvdC1 ARG 168 HB2 -0.03 -0.04 0.09 -0.04 1.90 1.87 1xvdC1 ARG 168 HB3 -0.02 0.10 0.22 -0.04 1.80 2.06 1xvdC1 ARG 168 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 1xvdC1 ARG 168 HG3 -0.04 0.04 -0.23 -0.04 1.67 1.41 1xvdC1 ARG 168 HD2 -0.11 0.02 0.14 -0.04 3.22 3.23 1xvdC1 ARG 168 HD3 -0.08 -0.05 0.05 -0.04 3.22 3.10 1xvdC1 GLU 169 H -0.14 0.40 0.14 -0.55 8.60 8.45 1xvdC1 GLU 169 HA 0.05 0.26 0.85 -0.75 4.29 4.69 1xvdC1 GLU 169 HB2 -0.22 -0.11 0.06 -0.04 2.09 1.78 1xvdC1 GLU 169 HB3 -0.09 -0.09 0.15 -0.04 1.99 1.92 1xvdC1 GLU 169 HG2 -0.00 0.13 0.08 -0.04 2.34 2.51 1xvdC1 GLU 169 HG3 0.10 -0.02 0.06 -0.04 2.34 2.45 1xvdC1 ALA 170 H -0.63 0.53 -0.06 -0.55 8.40 7.70 1xvdC1 ALA 170 HA -3.00 -0.11 0.37 -0.75 4.34 0.84 1xvdC1 ALA 170 HB3 -0.69 0.01 0.03 -0.04 1.41 0.72 1xvdC1 LEU 171 H -1.54 0.04 0.13 -0.55 8.37 6.46 1xvdC1 LEU 171 HA -0.86 0.26 0.63 -0.75 4.35 3.63 1xvdC1 LEU 171 HB2 -1.73 -0.06 0.09 -0.04 1.64 -0.10 1xvdC1 LEU 171 HB3 -0.93 -0.02 0.15 -0.04 1.64 0.80 1xvdC1 LEU 171 HG -0.35 0.04 0.03 -0.04 1.64 1.32 1xvdC1 LEU 171 HD13 -0.40 -0.01 -0.02 -0.04 0.93 0.46 1xvdC1 LEU 171 HD23 -0.21 0.05 -0.08 -0.04 0.89 0.61 1xvdC1 SER 172 H -0.71 0.29 -0.44 -0.55 8.46 7.05 1xvdC1 SER 172 HA -0.69 0.13 0.36 -0.75 4.49 3.53 1xvdC1 SER 172 HB2 -0.99 -0.09 0.02 -0.04 3.95 2.85 1xvdC1 SER 172 HB3 -0.67 0.23 -0.30 -0.04 3.93 3.15 1xvdC1 ASP 173 H -0.17 0.15 0.16 -0.55 8.40 7.99 1xvdC1 ASP 173 HA -0.24 0.17 0.48 -0.75 4.63 4.29 1xvdC1 ASP 173 HB2 -0.11 0.12 -0.02 -0.04 2.71 2.65 1xvdC1 ASP 173 HB3 -0.10 0.06 0.14 -0.04 2.70 2.76 1xvdC1 VAL 174 H -0.09 0.12 -0.04 -0.55 8.24 7.68 1xvdC1 VAL 174 HA -0.04 0.09 0.32 -0.75 4.13 3.74 1xvdC1 VAL 174 HB 0.10 -0.00 -0.20 -0.04 2.12 1.98 1xvdC1 VAL 174 HG13 -0.12 0.05 0.02 -0.04 0.97 0.87 1xvdC1 VAL 174 HG23 0.03 0.01 -0.04 -0.04 0.95 0.91 1xvdC1 THR 175 H -0.11 0.09 -0.41 -0.55 8.28 7.30 1xvdC1 THR 175 HA -0.13 0.07 0.41 -0.75 4.39 3.98 1xvdC1 THR 175 HB -0.00 0.00 -0.03 -0.04 4.32 4.25 1xvdC1 THR 175 HG23 0.09 0.02 -0.04 -0.04 1.22 1.25 1xvdC1 ARG 176 H -0.32 0.49 -0.13 -0.55 8.46 7.95 1xvdC1 ARG 176 HA -0.33 0.04 0.38 -0.75 4.34 3.67 1xvdC1 ARG 176 HB2 -0.39 0.06 0.09 -0.04 1.90 1.62 1xvdC1 ARG 176 HB3 -0.31 0.02 0.21 -0.04 1.80 1.68 1xvdC1 ARG 176 HG2 -0.23 -0.05 -0.24 -0.04 1.67 1.11 1xvdC1 ARG 176 HG3 -0.22 -0.03 0.02 -0.04 1.67 1.40 1xvdC1 ARG 176 HD2 -0.20 -0.08 -0.03 -0.04 3.22 2.88 1xvdC1 ARG 176 HD3 -0.11 -0.04 -0.01 -0.04 3.22 3.03 1xvdC1 VAL 177 H -0.28 0.65 -0.15 -0.55 8.24 7.92 1xvdC1 VAL 177 HA -0.55 0.03 0.42 -0.75 4.13 3.28 1xvdC1 VAL 177 HB -0.22 0.06 0.11 -0.04 2.12 2.04 1xvdC1 VAL 177 HG13 -0.64 -0.02 -0.09 -0.04 0.97 0.18 1xvdC1 VAL 177 HG23 -0.19 0.02 0.04 -0.04 0.95 0.78 1xvdC1 SER 178 H -0.36 0.46 -0.15 -0.55 8.46 7.87 1xvdC1 SER 178 HA -0.52 0.01 0.43 -0.75 4.49 3.66 1xvdC1 SER 178 HB2 -0.60 0.09 0.14 -0.04 3.95 3.54 1xvdC1 SER 178 HB3 -1.04 -0.05 -0.03 -0.04 3.93 2.77 1xvdC1 LEU 179 H -0.71 0.67 -0.07 -0.55 8.37 7.71 1xvdC1 LEU 179 HA -0.57 -0.02 0.40 -0.75 4.35 3.40 1xvdC1 LEU 179 HB2 -0.29 0.23 0.13 -0.04 1.64 1.67 1xvdC1 LEU 179 HB3 -0.08 0.04 -0.11 -0.04 1.64 1.44 1xvdC1 LEU 179 HG 0.33 -0.03 0.05 -0.04 1.64 1.95 1xvdC1 LEU 179 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 1xvdC1 LEU 179 HD23 0.20 -0.00 -0.05 -0.04 0.89 0.99 1xvdC1 ALA 180 H -0.37 0.66 -0.15 -0.55 8.40 8.00 1xvdC1 ALA 180 HA -0.06 0.02 0.43 -0.75 4.34 3.98 1xvdC1 ALA 180 HB3 -0.24 0.03 0.11 -0.04 1.41 1.27 1xvdC1 PHE 181 H -0.41 0.53 -0.24 -0.55 8.34 7.67 1xvdC1 PHE 181 HA -0.28 -0.01 0.47 -0.75 4.62 4.05 1xvdC1 PHE 181 HB2 -0.36 0.13 0.15 -0.04 3.15 3.03 1xvdC1 PHE 181 HB3 -0.35 -0.08 0.02 -0.04 3.06 2.61 1xvdC1 PHE 181 HD2 -0.44 -0.05 -0.16 -0.04 7.28 6.59 1xvdC1 PHE 181 HE2 -0.24 0.02 -0.27 -0.04 7.38 6.85 1xvdC1 PHE 181 HZ -0.14 -0.13 -0.24 -0.04 7.32 6.76 1xvdC1 TRP 182 H -0.12 0.50 -0.15 -0.55 7.97 7.66 1xvdC1 TRP 182 HA 0.02 0.02 0.52 -0.75 4.62 4.42 1xvdC1 TRP 182 HB2 0.08 0.10 0.17 -0.04 3.23 3.54 1xvdC1 TRP 182 HB3 -0.07 -0.05 0.04 -0.04 3.23 3.11 1xvdC1 TRP 182 HD1 0.02 -0.04 -0.09 -0.04 7.22 7.06 1xvdC1 TRP 182 HE1 0.04 -0.07 0.04 -0.04 10.20 10.17 1xvdC1 TRP 182 HE3 0.20 0.03 -0.01 -0.04 7.59 7.77 1xvdC1 TRP 182 HZ2 0.07 -0.12 -0.26 -0.04 7.44 7.09 1xvdC1 TRP 182 HZ3 0.25 -0.03 -0.06 -0.04 7.13 7.25 1xvdC1 TRP 182 HH2 -0.06 -0.00 -0.18 -0.04 7.19 6.91 1xvdC1 GLY 183 H -0.07 0.58 -0.06 -0.55 8.43 8.33 1xvdC1 GLY 183 HA2 -0.43 0.05 0.47 -0.51 4.01 3.59 1xvdC1 GLY 183 HA3 -0.26 0.12 0.35 -0.51 4.01 3.72 1xvdC1 PHE 184 H 0.27 0.56 -0.08 -0.55 8.34 8.54 1xvdC1 PHE 184 HA 0.05 0.02 0.41 -0.75 4.62 4.35 1xvdC1 PHE 184 HB2 0.12 0.19 0.13 -0.04 3.15 3.55 1xvdC1 PHE 184 HB3 0.16 0.02 0.02 -0.04 3.06 3.22 1xvdC1 PHE 184 HD2 0.11 0.01 -0.05 -0.04 7.28 7.31 1xvdC1 PHE 184 HE2 -0.06 0.00 -0.04 -0.04 7.38 7.25 1xvdC1 PHE 184 HZ -0.05 0.01 -0.03 -0.04 7.32 7.20 1xvdC1 ASP 185 H 0.19 0.47 -0.32 -0.55 8.40 8.19 1xvdC1 ASP 185 HA -0.11 0.00 0.45 -0.75 4.63 4.23 1xvdC1 ASP 185 HB2 0.15 0.24 0.17 -0.04 2.71 3.22 1xvdC1 ASP 185 HB3 0.12 -0.06 -0.03 -0.04 2.70 2.69 1xvdC1 LYS 186 H 0.07 0.36 -0.40 -0.55 8.42 7.89 1xvdC1 LYS 186 HA 0.06 0.01 0.45 -0.75 4.32 4.09 1xvdC1 LYS 186 HB2 0.08 0.18 0.18 -0.04 1.87 2.26 1xvdC1 LYS 186 HB3 0.03 0.08 -0.01 -0.04 1.79 1.85 1xvdC1 LYS 186 HG2 0.18 0.13 -0.00 -0.04 1.46 1.73 1xvdC1 LYS 186 HG3 0.14 -0.02 -0.12 -0.04 1.46 1.42 1xvdC1 LYS 186 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 1xvdC1 LYS 186 HD3 0.12 -0.03 -0.01 -0.04 1.68 1.72 1xvdC1 LYS 186 HE2 0.26 0.03 -0.06 -0.04 2.99 3.18 1xvdC1 LYS 186 HE3 0.15 -0.02 -0.05 -0.04 2.99 3.03 1xvdC1 ILE 187 H -0.20 0.45 -0.10 -0.55 8.25 7.85 1xvdC1 ILE 187 HA -0.34 0.03 0.43 -0.75 4.18 3.56 1xvdC1 ILE 187 HB -1.66 0.04 0.10 -0.04 1.89 0.33 1xvdC1 ILE 187 HG12 -0.48 -0.04 -0.05 -0.04 1.49 0.88 1xvdC1 ILE 187 HG13 -0.46 -0.03 0.07 -0.04 1.21 0.75 1xvdC1 ILE 187 HG23 -0.71 0.03 0.02 -0.04 0.93 0.23 1xvdC1 ILE 187 HD13 -0.76 0.01 -0.02 -0.04 0.88 0.07 1xvdC1 ASP 188 H -0.31 0.45 -0.30 -0.55 8.40 7.69 1xvdC1 ASP 188 HA -0.33 0.01 0.38 -0.75 4.63 3.94 1xvdC1 ASP 188 HB2 -0.37 0.09 0.11 -0.04 2.71 2.51 1xvdC1 ASP 188 HB3 -0.04 0.15 0.15 -0.04 2.70 2.91 1xvdC1 ILE 189 H -0.02 0.52 -0.19 -0.55 8.25 8.00 1xvdC1 ILE 189 HA 0.01 -0.00 0.36 -0.75 4.18 3.79 1xvdC1 ILE 189 HB -0.02 0.17 0.14 -0.04 1.89 2.14 1xvdC1 ILE 189 HG12 0.08 -0.09 0.02 -0.04 1.49 1.46 1xvdC1 ILE 189 HG13 0.23 0.21 0.12 -0.04 1.21 1.73 1xvdC1 ILE 189 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.79 1xvdC1 ILE 189 HD13 0.21 -0.02 0.00 -0.04 0.88 1.03 1xvdC1 ALA 190 H -0.21 0.46 -0.24 -0.55 8.40 7.86 1xvdC1 ALA 190 HA -0.38 -0.02 0.48 -0.75 4.34 3.67 1xvdC1 ALA 190 HB3 -0.31 0.03 0.10 -0.04 1.41 1.19 1xvdC1 GLN 191 H -0.25 0.57 -0.23 -0.55 8.47 8.01 1xvdC1 GLN 191 HA -0.25 0.00 0.52 -0.75 4.36 3.87 1xvdC1 GLN 191 HB2 -0.26 0.15 0.15 -0.04 2.15 2.15 1xvdC1 GLN 191 HB3 -0.23 -0.07 0.08 -0.04 2.02 1.75 1xvdC1 GLN 191 HG2 -0.26 -0.07 0.01 -0.04 2.40 2.04 1xvdC1 GLN 191 HG3 -0.30 0.22 0.10 -0.04 2.39 2.36 1xvdC1 GLN 191 HE21 -0.27 -0.02 -0.05 -0.04 6.97 6.59 1xvdC1 GLN 191 HE22 -0.25 -0.02 -0.03 -0.04 7.69 7.35 1xvdC1 MET 192 H -0.15 0.45 -0.21 -0.55 8.47 8.01 1xvdC1 MET 192 HA -0.12 0.04 0.56 -0.75 4.52 4.23 1xvdC1 MET 192 HB2 0.02 0.11 0.12 -0.04 2.15 2.37 1xvdC1 MET 192 HB3 0.14 -0.07 0.05 -0.04 2.03 2.10 1xvdC1 MET 192 HG2 -0.01 0.30 -0.03 -0.04 2.63 2.84 1xvdC1 MET 192 HG3 0.15 -0.05 -0.06 -0.04 2.56 2.56 1xvdC1 MET 192 HE3 -0.12 -0.00 -0.15 -0.04 2.10 1.78 1xvdC1 ILE 193 H -0.24 0.46 -0.23 -0.55 8.25 7.69 1xvdC1 ILE 193 HA -0.14 0.01 0.46 -0.75 4.18 3.75 1xvdC1 ILE 193 HB -0.45 0.18 0.21 -0.04 1.89 1.79 1xvdC1 ILE 193 HG12 -0.84 -0.07 -0.03 -0.04 1.49 0.51 1xvdC1 ILE 193 HG13 -0.32 0.21 0.05 -0.04 1.21 1.10 1xvdC1 ILE 193 HG23 -0.69 -0.01 -0.13 -0.04 0.93 0.06 1xvdC1 ILE 193 HD13 -0.91 -0.00 -0.10 -0.04 0.88 -0.18 1xvdC1 GLN 194 H -0.26 0.38 -0.15 -0.55 8.47 7.90 1xvdC1 GLN 194 HA -0.14 0.07 0.44 -0.75 4.36 3.97 1xvdC1 GLN 194 HB2 -0.25 0.03 0.12 -0.04 2.15 2.02 1xvdC1 GLN 194 HB3 -0.19 0.09 0.15 -0.04 2.02 2.04 1xvdC1 GLN 194 HG2 -0.15 -0.02 0.00 -0.04 2.40 2.19 1xvdC1 GLN 194 HG3 -0.09 -0.01 -0.15 -0.04 2.39 2.09 1xvdC1 GLN 194 HE21 -0.02 0.40 0.08 -0.04 6.97 7.38 1xvdC1 GLN 194 HE22 -0.03 -0.07 -0.00 -0.04 7.69 7.55 1xvdC1 LEU 195 H -0.17 0.55 -0.20 -0.55 8.37 8.00 1xvdC1 LEU 195 HA -0.01 0.00 0.37 -0.75 4.35 3.95 1xvdC1 LEU 195 HB2 -0.05 0.16 0.17 -0.04 1.64 1.88 1xvdC1 LEU 195 HB3 -0.18 0.08 0.14 -0.04 1.64 1.63 1xvdC1 LEU 195 HG 0.12 -0.06 -0.00 -0.04 1.64 1.65 1xvdC1 LEU 195 HD13 0.27 -0.01 -0.01 -0.04 0.93 1.14 1xvdC1 LEU 195 HD23 0.31 -0.01 -0.09 -0.04 0.89 1.06 1xvdC1 GLU 196 H -0.34 0.52 -0.32 -0.55 8.60 7.92 1xvdC1 GLU 196 HA -0.07 0.00 0.39 -0.75 4.29 3.86 1xvdC1 GLU 196 HB2 -0.65 0.02 0.08 -0.04 2.09 1.50 1xvdC1 GLU 196 HB3 -0.09 0.19 0.11 -0.04 1.99 2.16 1xvdC1 GLU 196 HG2 0.09 0.02 -0.32 -0.04 2.34 2.09 1xvdC1 GLU 196 HG3 0.13 -0.06 -0.05 -0.04 2.34 2.32 1xvdC1 ARG 197 H -0.01 0.46 -0.19 -0.55 8.46 8.16 1xvdC1 ARG 197 HA 0.14 -0.01 0.38 -0.75 4.34 4.10 1xvdC1 ARG 197 HB2 0.05 0.14 0.18 -0.04 1.90 2.22 1xvdC1 ARG 197 HB3 0.24 -0.01 0.02 -0.04 1.80 2.01 1xvdC1 ARG 197 HG2 0.21 -0.08 -0.03 -0.04 1.67 1.73 1xvdC1 ARG 197 HG3 0.04 0.22 0.08 -0.04 1.67 1.96 1xvdC1 ARG 197 HD2 -0.03 -0.05 0.03 -0.04 3.22 3.13 1xvdC1 ARG 197 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 1xvdC1 GLY 198 H 0.04 0.66 -0.13 -0.55 8.43 8.44 1xvdC1 GLY 198 HA2 0.08 -0.03 0.40 -0.51 4.01 3.95 1xvdC1 GLY 198 HA3 0.06 0.05 0.29 -0.51 4.01 3.89 1xvdC1 PHE 199 H 0.17 0.49 -0.28 -0.55 8.34 8.17 1xvdC1 PHE 199 HA -0.02 0.02 0.46 -0.75 4.62 4.33 1xvdC1 PHE 199 HB2 0.01 0.02 0.09 -0.04 3.15 3.24 1xvdC1 PHE 199 HB3 -0.04 0.14 0.19 -0.04 3.06 3.32 1xvdC1 PHE 199 HD2 -0.05 0.02 -0.04 -0.04 7.28 7.16 1xvdC1 PHE 199 HE2 -0.13 -0.02 -0.08 -0.04 7.38 7.12 1xvdC1 PHE 199 HZ 0.05 -0.01 0.02 -0.04 7.32 7.33 1xvdC1 LEU 200 H -0.06 0.59 -0.09 -0.55 8.37 8.26 1xvdC1 LEU 200 HA -0.41 -0.01 0.40 -0.75 4.35 3.58 1xvdC1 LEU 200 HB2 -0.95 0.15 0.13 -0.04 1.64 0.93 1xvdC1 LEU 200 HB3 -1.41 -0.04 -0.03 -0.04 1.64 0.11 1xvdC1 LEU 200 HG -0.08 0.11 0.03 -0.04 1.64 1.66 1xvdC1 LEU 200 HD13 -0.23 -0.03 -0.09 -0.04 0.93 0.54 1xvdC1 LEU 200 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.66 1xvdC1 ALA 201 H -0.06 0.43 -0.33 -0.55 8.40 7.90 1xvdC1 ALA 201 HA 0.18 0.08 0.45 -0.75 4.34 4.29 1xvdC1 ALA 201 HB3 0.15 0.01 0.06 -0.04 1.41 1.60 1xvdC1 LYS 202 H -0.14 0.29 -0.56 -0.55 8.42 7.46 1xvdC1 LYS 202 HA -0.05 0.08 0.67 -0.75 4.32 4.26 1xvdC1 LYS 202 HB2 -0.18 0.17 0.17 -0.04 1.87 1.99 1xvdC1 LYS 202 HB3 -0.10 -0.07 0.02 -0.04 1.79 1.61 1xvdC1 LYS 202 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.37 1xvdC1 LYS 202 HG3 -0.00 0.17 0.04 -0.04 1.46 1.63 1xvdC1 LYS 202 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 1xvdC1 LYS 202 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1xvdC1 LYS 202 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1xvdC1 LYS 202 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1xvdC1 ILE 203 H -0.31 0.28 -0.05 -0.55 8.25 7.63 1xvdC1 ILE 203 HA -0.14 0.21 0.99 -0.75 4.18 4.50 1xvdC1 ILE 203 HB -0.17 -0.04 0.16 -0.04 1.89 1.81 1xvdC1 ILE 203 HG12 -0.59 0.12 0.04 -0.04 1.49 1.02 1xvdC1 ILE 203 HG13 -0.21 0.06 -0.24 -0.04 1.21 0.77 1xvdC1 ILE 203 HG23 -0.43 0.00 -0.06 -0.04 0.93 0.40 1xvdC1 ILE 203 HD13 -0.18 -0.05 -0.05 -0.04 0.88 0.57 1xvdC1 VAL 204 H -0.11 0.43 -0.13 -0.55 8.24 7.87 1xvdC1 VAL 204 HA -0.02 0.21 0.97 -0.75 4.13 4.54 1xvdC1 VAL 204 HB -0.05 0.04 0.09 -0.04 2.12 2.16 1xvdC1 VAL 204 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.88 1xvdC1 VAL 204 HG23 -0.12 -0.03 -0.12 -0.04 0.95 0.65 1xvdC1 PRO 205 HA 0.02 0.04 0.48 -0.51 4.44 4.47 1xvdC1 PRO 205 HB2 0.02 -0.01 0.12 -0.04 2.28 2.38 1xvdC1 PRO 205 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 1xvdC1 PRO 205 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1xvdC1 PRO 205 HG3 -0.00 0.06 -0.00 -0.04 2.03 2.05 1xvdC1 PRO 205 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 1xvdC1 PRO 205 HD3 -0.01 0.32 0.10 -0.04 3.65 4.02 1xvdC1 GLY 206 H 0.04 0.18 0.22 -0.55 8.43 8.33 1xvdC1 GLY 206 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 1xvdC1 GLY 206 HA3 0.04 0.16 0.70 -0.51 4.01 4.40 1xvdC1 PHE 207 H 0.18 0.50 -0.15 -0.55 8.34 8.31 1xvdC1 PHE 207 HA -0.00 0.02 0.51 -0.75 4.62 4.39 1xvdC1 PHE 207 HB2 -0.00 0.04 -0.07 -0.04 3.15 3.08 1xvdC1 PHE 207 HB3 -0.01 0.01 -0.04 -0.04 3.06 2.97 1xvdC1 PHE 207 HD2 0.01 -0.03 -0.28 -0.04 7.28 6.94 1xvdC1 PHE 207 HE2 0.02 0.01 -0.13 -0.04 7.38 7.24 1xvdC1 PHE 207 HZ 0.02 -0.07 -0.06 -0.04 7.32 7.18 1xvdC1 ASP 208 H -0.37 0.18 0.20 -0.55 8.40 7.86 1xvdC1 ASP 208 HA -0.01 0.11 0.77 -0.75 4.63 4.74 1xvdC1 ASP 208 HB2 -0.10 0.11 0.10 -0.04 2.71 2.78 1xvdC1 ASP 208 HB3 -0.17 0.02 0.20 -0.04 2.70 2.71 1xvdC1 GLU 209 H 0.05 0.19 0.15 -0.55 8.60 8.45 1xvdC1 GLU 209 HA 0.11 0.18 0.43 -0.75 4.29 4.25 1xvdC1 GLU 209 HB2 0.06 -0.03 0.02 -0.04 2.09 2.09 1xvdC1 GLU 209 HB3 0.12 0.10 -0.02 -0.04 1.99 2.15 1xvdC1 GLU 209 HG2 0.05 0.05 0.07 -0.04 2.34 2.47 1xvdC1 GLU 209 HG3 0.02 -0.06 -0.17 -0.04 2.34 2.09 1xvdC1 SER 210 H -0.03 -0.02 -0.35 -0.55 8.46 7.51 1xvdC1 SER 210 HA -0.02 0.05 0.43 -0.75 4.49 4.20 1xvdC1 SER 210 HB2 -0.02 0.06 0.09 -0.04 3.95 4.04 1xvdC1 SER 210 HB3 -0.04 0.04 0.05 -0.04 3.93 3.93 1xvdC1 THR 211 H -0.01 0.13 0.19 -0.55 8.28 8.04 1xvdC1 THR 211 HA 0.00 0.26 0.58 -0.75 4.39 4.48 1xvdC1 THR 211 HB 0.17 -0.03 0.12 -0.04 4.32 4.53 1xvdC1 THR 211 HG23 -0.07 0.03 0.04 -0.04 1.22 1.18 1xvdC1 ALA 212 H -0.02 0.03 -0.31 -0.55 8.40 7.55 1xvdC1 ALA 212 HA -0.02 0.05 0.30 -0.75 4.34 3.91 1xvdC1 ALA 212 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1xvdC1 VAL 213 H -0.06 0.19 -0.25 -0.55 8.24 7.58 1xvdC1 VAL 213 HA -0.07 0.05 0.44 -0.75 4.13 3.79 1xvdC1 VAL 213 HB -0.11 0.15 0.06 -0.04 2.12 2.17 1xvdC1 VAL 213 HG13 -0.14 0.00 -0.13 -0.04 0.97 0.66 1xvdC1 VAL 213 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.81 1xvdC1 PRO 214 HA -0.03 0.10 0.50 -0.51 4.44 4.50 1xvdC1 PRO 214 HB2 0.17 0.02 -0.04 -0.04 2.28 2.39 1xvdC1 PRO 214 HB3 0.04 -0.09 -0.28 -0.04 2.02 1.64 1xvdC1 PRO 214 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 1xvdC1 PRO 214 HG3 -0.05 0.50 0.22 -0.04 2.03 2.66 1xvdC1 PRO 214 HD2 -0.01 0.07 -0.23 -0.04 3.68 3.46 1xvdC1 PRO 214 HD3 -0.07 0.05 0.07 -0.04 3.65 3.66 1xvdC1 LYS 215 H -0.03 0.76 -0.15 -0.55 8.42 8.45 1xvdC1 LYS 215 HA -0.96 0.02 0.45 -0.75 4.32 3.08 1xvdC1 LYS 215 HB2 -0.04 0.03 0.04 -0.04 1.87 1.87 1xvdC1 LYS 215 HB3 -0.10 0.07 0.03 -0.04 1.79 1.75 1xvdC1 LYS 215 HG2 -0.17 -0.01 -0.14 -0.04 1.46 1.10 1xvdC1 LYS 215 HG3 -0.66 -0.03 0.04 -0.04 1.46 0.77 1xvdC1 LYS 215 HD2 0.12 -0.02 -0.05 -0.04 1.69 1.71 1xvdC1 LYS 215 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.55 1xvdC1 LYS 215 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1xvdC1 LYS 215 HE3 0.09 0.00 -0.03 -0.04 2.99 3.01 1xvdC1 ALA 216 H -0.08 0.54 -0.16 -0.55 8.40 8.16 1xvdC1 ALA 216 HA -0.06 0.01 0.43 -0.75 4.34 3.97 1xvdC1 ALA 216 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1xvdC1 GLU 217 H -0.04 0.44 -0.30 -0.55 8.60 8.16 1xvdC1 GLU 217 HA 0.03 -0.02 0.43 -0.75 4.29 3.98 1xvdC1 GLU 217 HB2 -0.08 0.03 0.09 -0.04 2.09 2.10 1xvdC1 GLU 217 HB3 0.05 0.24 0.19 -0.04 1.99 2.43 1xvdC1 GLU 217 HG2 -0.00 0.00 -0.14 -0.04 2.34 2.16 1xvdC1 GLU 217 HG3 0.39 -0.03 -0.23 -0.04 2.34 2.43 1xvdC1 TRP 218 H 0.10 0.47 -0.15 -0.55 7.97 7.85 1xvdC1 TRP 218 HA 0.03 -0.03 0.40 -0.75 4.62 4.26 1xvdC1 TRP 218 HB2 -0.22 0.02 0.16 -0.04 3.23 3.15 1xvdC1 TRP 218 HB3 -0.57 0.08 0.23 -0.04 3.23 2.94 1xvdC1 TRP 218 HD1 -0.31 0.01 -0.09 -0.04 7.22 6.80 1xvdC1 TRP 218 HE1 0.12 0.00 -0.08 -0.04 10.20 10.20 1xvdC1 TRP 218 HE3 -0.23 -0.02 -0.07 -0.04 7.59 7.23 1xvdC1 TRP 218 HZ2 0.11 0.03 -0.10 -0.04 7.44 7.44 1xvdC1 TRP 218 HZ3 0.11 -0.05 -0.08 -0.04 7.13 7.07 1xvdC1 TRP 218 HH2 0.11 -0.01 -0.21 -0.04 7.19 7.04 1xvdC1 THR 219 H -0.02 0.68 0.03 -0.55 8.28 8.42 1xvdC1 THR 219 HA -0.29 0.07 0.49 -0.75 4.39 3.92 1xvdC1 THR 219 HB -0.06 -0.03 0.04 -0.04 4.32 4.22 1xvdC1 THR 219 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 1xvdC1 ASN 220 H -0.05 0.43 -0.17 -0.55 8.53 8.20 1xvdC1 ASN 220 HA -0.07 0.24 1.05 -0.75 4.76 5.23 1xvdC1 ASN 220 HB2 -0.03 0.07 0.04 -0.04 2.88 2.91 1xvdC1 ASN 220 HB3 -0.03 -0.07 0.11 -0.04 2.79 2.76 1xvdC1 ASN 220 HD21 -0.04 -0.05 -0.06 -0.04 7.03 6.85 1xvdC1 ASN 220 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 1xvdC1 GLY 221 H 0.00 0.35 -0.04 -0.55 8.43 8.20 1xvdC1 GLY 221 HA2 0.02 0.04 0.49 -0.51 4.01 4.05 1xvdC1 GLY 221 HA3 0.08 0.01 0.42 -0.51 4.01 4.01 1xvdC1 GLU 222 H 0.04 0.05 0.20 -0.55 8.60 8.34 1xvdC1 GLU 222 HA -0.01 0.23 0.81 -0.75 4.29 4.57 1xvdC1 GLU 222 HB2 -0.00 -0.05 0.16 -0.04 2.09 2.16 1xvdC1 GLU 222 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 1xvdC1 GLU 222 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 1xvdC1 GLU 222 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 1xvdC1 VAL 223 H 0.02 0.04 0.11 -0.55 8.24 7.86 1xvdC1 VAL 223 HA -0.10 0.26 0.29 -0.75 4.13 3.83 1xvdC1 VAL 223 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 1xvdC1 VAL 223 HG13 -0.67 0.02 -0.14 -0.04 0.97 0.13 1xvdC1 VAL 223 HG23 -0.27 0.00 -0.00 -0.04 0.95 0.64 1xvdC1 TYR 224 H 0.20 0.13 -0.45 -0.55 8.29 7.63 1xvdC1 TYR 224 HA 0.26 0.20 0.91 -0.75 4.56 5.17 1xvdC1 TYR 224 HB2 0.22 0.14 -0.06 -0.04 3.06 3.33 1xvdC1 TYR 224 HB3 0.22 -0.06 0.10 -0.04 2.98 3.20 1xvdC1 TYR 224 HD2 0.61 -0.01 -0.10 -0.04 7.15 7.61 1xvdC1 TYR 224 HE2 0.60 -0.01 -0.02 -0.04 6.85 7.38 1xvdC1 LYS 225 H 0.03 0.50 -0.40 -0.55 8.42 7.99 1xvdC1 LYS 225 HA -0.16 0.18 0.29 -0.75 4.32 3.87 1xvdC1 LYS 225 HB2 -0.04 0.19 0.23 -0.04 1.87 2.21 1xvdC1 LYS 225 HB3 -0.03 -0.09 0.17 -0.04 1.79 1.80 1xvdC1 LYS 225 HG2 -0.07 -0.09 -0.19 -0.04 1.46 1.06 1xvdC1 LYS 225 HG3 -0.10 0.07 0.01 -0.04 1.46 1.41 1xvdC1 LYS 225 HD2 -0.04 0.08 0.01 -0.04 1.69 1.70 1xvdC1 LYS 225 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.58 1xvdC1 LYS 225 HE2 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1xvdC1 LYS 225 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 1xvdC1 SER 226 H -0.02 0.22 -0.05 -0.55 8.46 8.06 1xvdC1 SER 226 HA -0.06 0.06 0.39 -0.75 4.49 4.13 1xvdC1 SER 226 HB2 -0.01 0.09 -0.17 -0.04 3.95 3.82 1xvdC1 SER 226 HB3 -0.02 -0.01 -0.23 -0.04 3.93 3.63 1xvdC1 ALA 227 H -0.02 0.15 -0.39 -0.55 8.40 7.59 1xvdC1 ALA 227 HA -0.13 0.01 0.45 -0.75 4.34 3.92 1xvdC1 ALA 227 HB3 0.09 0.05 0.08 -0.04 1.41 1.59 1xvdC1 ARG 228 H -0.34 0.74 -0.10 -0.55 8.46 8.21 1xvdC1 ARG 228 HA -0.25 -0.05 0.38 -0.75 4.34 3.67 1xvdC1 ARG 228 HB2 -2.00 0.03 0.09 -0.04 1.90 -0.02 1xvdC1 ARG 228 HB3 -0.60 0.22 0.17 -0.04 1.80 1.54 1xvdC1 ARG 228 HG2 -0.29 -0.04 -0.20 -0.04 1.67 1.10 1xvdC1 ARG 228 HG3 -0.32 -0.12 0.01 -0.04 1.67 1.20 1xvdC1 ARG 228 HD2 -0.33 -0.09 -0.04 -0.04 3.22 2.72 1xvdC1 ARG 228 HD3 -1.53 -0.03 -0.18 -0.04 3.22 1.44 1xvdC1 LEU 229 H -0.15 0.43 -0.14 -0.55 8.37 7.97 1xvdC1 LEU 229 HA -0.06 0.04 0.43 -0.75 4.35 3.99 1xvdC1 LEU 229 HB2 -0.05 0.06 0.13 -0.04 1.64 1.73 1xvdC1 LEU 229 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 1xvdC1 LEU 229 HG -0.11 0.27 0.01 -0.04 1.64 1.77 1xvdC1 LEU 229 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.76 1xvdC1 LEU 229 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 1xvdC1 ALA 230 H -0.06 0.58 -0.21 -0.55 8.40 8.17 1xvdC1 ALA 230 HA 0.13 0.02 0.43 -0.75 4.34 4.16 1xvdC1 ALA 230 HB3 -0.18 0.03 0.07 -0.04 1.41 1.29 1xvdC1 VAL 231 H -0.09 0.66 -0.03 -0.55 8.24 8.23 1xvdC1 VAL 231 HA -0.19 -0.03 0.37 -0.75 4.13 3.52 1xvdC1 VAL 231 HB 0.32 0.11 0.15 -0.04 2.12 2.65 1xvdC1 VAL 231 HG13 0.25 0.00 -0.13 -0.04 0.97 1.05 1xvdC1 VAL 231 HG23 0.15 0.03 0.05 -0.04 0.95 1.13 1xvdC1 GLU 232 H 0.06 0.72 -0.13 -0.55 8.60 8.71 1xvdC1 GLU 232 HA 0.11 -0.01 0.40 -0.75 4.29 4.04 1xvdC1 GLU 232 HB2 -0.01 0.10 0.11 -0.04 2.09 2.25 1xvdC1 GLU 232 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.86 1xvdC1 GLU 232 HG2 0.09 -0.08 0.03 -0.04 2.34 2.33 1xvdC1 GLU 232 HG3 0.06 0.34 0.11 -0.04 2.34 2.80 1xvdC1 GLY 233 H 0.06 0.43 -0.40 -0.55 8.43 7.97 1xvdC1 GLY 233 HA2 0.10 -0.01 0.43 -0.51 4.01 4.02 1xvdC1 GLY 233 HA3 0.28 0.08 0.31 -0.51 4.01 4.17 1xvdC1 LEU 234 H -0.14 0.71 0.07 -0.55 8.37 8.47 1xvdC1 LEU 234 HA -0.58 -0.03 0.34 -0.75 4.35 3.32 1xvdC1 LEU 234 HB2 -0.35 0.06 0.12 -0.04 1.64 1.44 1xvdC1 LEU 234 HB3 -0.47 -0.04 -0.01 -0.04 1.64 1.09 1xvdC1 LEU 234 HG -1.25 0.07 0.03 -0.04 1.64 0.45 1xvdC1 LEU 234 HD13 -0.61 -0.03 -0.09 -0.04 0.93 0.16 1xvdC1 LEU 234 HD23 -1.63 -0.01 -0.05 -0.04 0.89 -0.85 1xvdC1 TRP 235 H 0.11 0.47 -0.33 -0.55 7.97 7.67 1xvdC1 TRP 235 HA -0.20 0.04 0.61 -0.75 4.62 4.32 1xvdC1 TRP 235 HB2 -0.13 0.03 0.06 -0.04 3.23 3.14 1xvdC1 TRP 235 HB3 -0.09 0.10 0.16 -0.04 3.23 3.36 1xvdC1 TRP 235 HD1 -0.17 0.03 -0.18 -0.04 7.22 6.86 1xvdC1 TRP 235 HE1 -0.13 -0.03 -0.08 -0.04 10.20 9.92 1xvdC1 TRP 235 HE3 0.01 0.02 -0.04 -0.04 7.59 7.54 1xvdC1 TRP 235 HZ2 -0.04 -0.02 -0.02 -0.04 7.44 7.31 1xvdC1 TRP 235 HZ3 0.12 -0.02 -0.03 -0.04 7.13 7.15 1xvdC1 TRP 235 HH2 0.09 -0.03 -0.03 -0.04 7.19 7.18 1xvdC1 GLN 236 H -0.12 0.57 0.07 -0.55 8.47 8.44 1xvdC1 GLN 236 HA -0.29 0.24 0.93 -0.75 4.36 4.48 1xvdC1 GLN 236 HB2 -0.37 0.11 0.11 -0.04 2.15 1.95 1xvdC1 GLN 236 HB3 -0.34 -0.05 0.11 -0.04 2.02 1.70 1xvdC1 GLN 236 HG2 -1.95 -0.07 -0.14 -0.04 2.40 0.20 1xvdC1 GLN 236 HG3 -1.05 -0.03 0.00 -0.04 2.39 1.26 1xvdC1 GLN 236 HE21 -0.21 -0.02 -0.02 -0.04 6.97 6.67 1xvdC1 GLN 236 HE22 -0.81 -0.02 -0.03 -0.04 7.69 6.79 1xvdC1 GLU 237 H -0.02 0.56 0.03 -0.55 8.60 8.62 1xvdC1 GLU 237 HA 0.09 0.16 0.90 -0.75 4.29 4.69 1xvdC1 GLU 237 HB2 0.15 0.13 0.14 -0.04 2.09 2.46 1xvdC1 GLU 237 HB3 0.12 -0.08 0.12 -0.04 1.99 2.11 1xvdC1 GLU 237 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 1xvdC1 GLU 237 HG3 -0.01 0.01 -0.14 -0.04 2.34 2.15 1xvdC1 VAL 238 H -0.04 0.28 -0.24 -0.55 8.24 7.69 1xvdC1 VAL 238 HA 0.15 0.06 0.90 -0.75 4.13 4.48 1xvdC1 VAL 238 HB -0.10 0.32 0.14 -0.04 2.12 2.44 1xvdC1 VAL 238 HG13 -0.13 -0.06 -0.14 -0.04 0.97 0.60 1xvdC1 VAL 238 HG23 0.13 0.01 -0.13 -0.04 0.95 0.93 1xvdC1 PHE 239 H 0.34 0.13 0.10 -0.55 8.34 8.35 1xvdC1 PHE 239 HA 0.03 0.27 0.82 -0.75 4.62 4.99 1xvdC1 PHE 239 HB2 0.03 -0.03 0.04 -0.04 3.15 3.15 1xvdC1 PHE 239 HB3 0.03 0.00 0.09 -0.04 3.06 3.15 1xvdC1 PHE 239 HD2 0.01 -0.02 -0.13 -0.04 7.28 7.10 1xvdC1 PHE 239 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.30 1xvdC1 PHE 239 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1xvdC1 ASP 240 H 0.07 0.04 -0.02 -0.55 8.40 7.93 1xvdC1 ASP 240 HA 0.11 0.40 0.76 -0.75 4.63 5.14 1xvdC1 ASP 240 HB2 0.07 0.12 0.11 -0.04 2.71 2.97 1xvdC1 ASP 240 HB3 -0.15 -0.04 0.23 -0.04 2.70 2.70 1xvdC1 TRP 241 H 0.31 0.44 0.21 -0.55 7.97 8.38 1xvdC1 TRP 241 HA -0.05 0.12 0.24 -0.75 4.62 4.18 1xvdC1 TRP 241 HB2 -0.03 -0.07 0.07 -0.04 3.23 3.16 1xvdC1 TRP 241 HB3 -0.02 0.12 -0.03 -0.04 3.23 3.26 1xvdC1 TRP 241 HD1 -0.01 0.21 0.07 -0.04 7.22 7.45 1xvdC1 TRP 241 HE1 -0.17 0.04 -0.14 -0.04 10.20 9.90 1xvdC1 TRP 241 HE3 -0.01 0.00 -0.19 -0.04 7.59 7.35 1xvdC1 TRP 241 HZ2 -1.23 0.10 0.01 -0.04 7.44 6.27 1xvdC1 TRP 241 HZ3 -0.10 0.01 -0.07 -0.04 7.13 6.93 1xvdC1 TRP 241 HH2 -0.77 0.03 -0.02 -0.04 7.19 6.39 1xvdC1 ASN 242 H -0.68 0.08 -0.22 -0.55 8.53 7.17 1xvdC1 ASN 242 HA 0.01 0.13 0.67 -0.75 4.76 4.82 1xvdC1 ASN 242 HB2 -0.16 -0.08 0.10 -0.04 2.88 2.70 1xvdC1 ASN 242 HB3 0.31 0.05 -0.03 -0.04 2.79 3.09 1xvdC1 ASN 242 HD21 -1.58 0.04 -0.05 -0.04 7.03 5.40 1xvdC1 ASN 242 HD22 -0.90 -0.05 -0.00 -0.04 7.74 6.75 1xvdC1 GLU 243 H -0.52 0.06 -0.07 -0.55 8.60 7.52 1xvdC1 GLU 243 HA -2.01 0.03 0.36 -0.75 4.29 1.91 1xvdC1 GLU 243 HB2 -1.59 -0.06 0.14 -0.04 2.09 0.53 1xvdC1 GLU 243 HB3 -0.59 0.09 0.13 -0.04 1.99 1.58 1xvdC1 GLU 243 HG2 -0.54 0.05 -0.16 -0.04 2.34 1.64 1xvdC1 GLU 243 HG3 -1.74 -0.02 0.06 -0.04 2.34 0.60 1xvdC1 SER 244 H -0.27 0.46 -0.34 -0.55 8.46 7.77 1xvdC1 SER 244 HA -0.36 0.08 0.41 -0.75 4.49 3.87 1xvdC1 SER 244 HB2 -0.15 0.08 0.03 -0.04 3.95 3.87 1xvdC1 SER 244 HB3 -0.08 -0.03 0.10 -0.04 3.93 3.88 1xvdC1 ALA 245 H 0.01 0.43 -0.02 -0.55 8.40 8.27 1xvdC1 ALA 245 HA 0.04 0.03 0.37 -0.75 4.34 4.03 1xvdC1 ALA 245 HB3 0.51 -0.00 0.12 -0.04 1.41 1.99 1xvdC1 PHE 246 H -0.03 0.72 -0.12 -0.55 8.34 8.36 1xvdC1 PHE 246 HA -0.39 -0.00 0.38 -0.75 4.62 3.86 1xvdC1 PHE 246 HB2 -0.77 -0.05 0.05 -0.04 3.15 2.34 1xvdC1 PHE 246 HB3 -0.13 0.06 0.09 -0.04 3.06 3.04 1xvdC1 PHE 246 HD2 -0.15 -0.01 -0.14 -0.04 7.28 6.94 1xvdC1 PHE 246 HE2 0.28 0.03 -0.14 -0.04 7.38 7.51 1xvdC1 PHE 246 HZ 0.20 0.05 -0.13 -0.04 7.32 7.40 1xvdC1 SER 247 H -0.12 0.68 -0.08 -0.55 8.46 8.39 1xvdC1 SER 247 HA -0.13 0.01 0.31 -0.75 4.49 3.92 1xvdC1 SER 247 HB2 -0.69 0.16 0.15 -0.04 3.95 3.53 1xvdC1 SER 247 HB3 -0.85 -0.09 0.04 -0.04 3.93 2.99 1xvdC1 VAL 248 H -0.32 0.65 -0.19 -0.55 8.24 7.83 1xvdC1 VAL 248 HA -0.22 -0.03 0.48 -0.75 4.13 3.60 1xvdC1 VAL 248 HB -0.41 0.12 0.18 -0.04 2.12 1.97 1xvdC1 VAL 248 HG13 -0.55 -0.01 -0.16 -0.04 0.97 0.21 1xvdC1 VAL 248 HG23 -0.34 0.03 0.02 -0.04 0.95 0.62 1xvdC1 HIS 249 H -0.22 0.60 0.02 -0.55 8.41 8.26 1xvdC1 HIS 249 HA -0.05 0.01 0.50 -0.75 4.63 4.34 1xvdC1 HIS 249 HB2 -0.24 0.10 0.07 -0.04 3.26 3.16 1xvdC1 HIS 249 HB3 -0.27 -0.03 -0.01 -0.04 3.20 2.85 1xvdC1 HIS 249 HD2 0.08 0.12 0.11 -0.04 6.97 7.23 1xvdC1 HIS 249 HE1 0.19 0.06 -0.09 -0.04 7.75 7.86 1xvdC1 ALA 250 H -0.33 0.78 -0.03 -0.55 8.40 8.27 1xvdC1 ALA 250 HA -0.50 0.17 0.77 -0.75 4.34 4.02 1xvdC1 ALA 250 HB3 -0.59 0.01 0.04 -0.04 1.41 0.82 1xvdC1 VAL 251 H -0.17 0.13 -0.49 -0.55 8.24 7.16 1xvdC1 VAL 251 HA 0.01 0.17 0.78 -0.75 4.13 4.33 1xvdC1 VAL 251 HB 0.00 0.19 0.21 -0.04 2.12 2.49 1xvdC1 VAL 251 HG13 0.08 -0.03 -0.22 -0.04 0.97 0.77 1xvdC1 VAL 251 HG23 0.10 0.00 -0.29 -0.04 0.95 0.72 1xvdC1 TYR 252 H 0.03 0.71 0.27 -0.55 8.29 8.75 1xvdC1 TYR 252 HA -0.04 0.02 0.48 -0.75 4.56 4.27 1xvdC1 TYR 252 HB2 -0.09 0.06 0.14 -0.04 3.06 3.13 1xvdC1 TYR 252 HB3 -0.13 0.06 0.28 -0.04 2.98 3.15 1xvdC1 TYR 252 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1xvdC1 TYR 252 HE2 -0.04 0.02 -0.01 -0.04 6.85 6.77 1xvdC1 ASP 253 H 0.05 0.91 0.24 -0.55 8.40 9.06 1xvdC1 ASP 253 HA -0.04 -0.14 0.51 -0.75 4.63 4.21 1xvdC1 ASP 253 HB2 0.10 0.04 0.06 -0.04 2.71 2.87 1xvdC1 ASP 253 HB3 0.19 0.09 0.02 -0.04 2.70 2.97 1xvdC1 ALA 254 H -0.03 0.15 -0.51 -0.55 8.40 7.46 1xvdC1 ALA 254 HA 0.25 0.05 0.37 -0.75 4.34 4.26 1xvdC1 ALA 254 HB3 -0.16 0.10 -0.11 -0.04 1.41 1.20 1xvdC1 LEU 255 H -0.18 0.27 -0.42 -0.55 8.37 7.49 1xvdC1 LEU 255 HA -0.11 0.18 0.83 -0.75 4.35 4.50 1xvdC1 LEU 255 HB2 -0.30 0.08 0.17 -0.04 1.64 1.55 1xvdC1 LEU 255 HB3 -0.24 -0.05 -0.06 -0.04 1.64 1.25 1xvdC1 LEU 255 HG -1.09 0.02 -0.17 -0.04 1.64 0.36 1xvdC1 LEU 255 HD13 -1.18 -0.01 -0.05 -0.04 0.93 -0.35 1xvdC1 LEU 255 HD23 -0.34 0.00 -0.10 -0.04 0.89 0.42 1xvdC1 PHE 256 H -0.14 0.47 0.24 -0.55 8.34 8.36 1xvdC1 PHE 256 HA -0.13 0.07 0.46 -0.75 4.62 4.27 1xvdC1 PHE 256 HB2 -0.34 0.04 0.16 -0.04 3.15 2.97 1xvdC1 PHE 256 HB3 -0.88 0.05 0.16 -0.04 3.06 2.36 1xvdC1 PHE 256 HD2 -0.12 0.00 -0.12 -0.04 7.28 7.00 1xvdC1 PHE 256 HE2 0.33 0.06 -0.07 -0.04 7.38 7.66 1xvdC1 PHE 256 HZ 0.52 0.03 -0.02 -0.04 7.32 7.80 1xvdC1 GLY 257 H -0.13 0.27 0.09 -0.55 8.43 8.12 1xvdC1 GLY 257 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 1xvdC1 GLY 257 HA3 0.05 0.10 0.34 -0.51 4.01 3.99 1xvdC1 GLN 258 H -0.15 0.36 -0.41 -0.55 8.47 7.72 1xvdC1 GLN 258 HA -0.25 -0.01 0.39 -0.75 4.36 3.73 1xvdC1 GLN 258 HB2 -0.09 0.21 -0.10 -0.04 2.15 2.12 1xvdC1 GLN 258 HB3 -0.11 -0.06 -0.03 -0.04 2.02 1.78 1xvdC1 GLN 258 HG2 -0.64 0.08 0.02 -0.04 2.40 1.82 1xvdC1 GLN 258 HG3 -0.21 0.10 0.05 -0.04 2.39 2.30 1xvdC1 GLN 258 HE21 -0.21 -0.03 -0.02 -0.04 6.97 6.67 1xvdC1 GLN 258 HE22 -0.09 0.05 -0.02 -0.04 7.69 7.59 1xvdC1 PHE 259 H -0.03 0.42 -0.39 -0.55 8.34 7.78 1xvdC1 PHE 259 HA -0.07 0.00 0.43 -0.75 4.62 4.23 1xvdC1 PHE 259 HB2 -0.10 0.12 0.13 -0.04 3.15 3.26 1xvdC1 PHE 259 HB3 -0.31 0.09 0.17 -0.04 3.06 2.98 1xvdC1 PHE 259 HD2 -0.14 0.02 -0.13 -0.04 7.28 6.99 1xvdC1 PHE 259 HE2 0.38 -0.00 -0.19 -0.04 7.38 7.53 1xvdC1 PHE 259 HZ 0.46 -0.00 -0.09 -0.04 7.32 7.64 1xvdC1 VAL 260 H -0.43 0.64 -0.01 -0.55 8.24 7.89 1xvdC1 VAL 260 HA -0.47 0.02 0.35 -0.75 4.13 3.27 1xvdC1 VAL 260 HB -0.74 0.03 0.14 -0.04 2.12 1.51 1xvdC1 VAL 260 HG13 -0.46 -0.02 -0.13 -0.04 0.97 0.33 1xvdC1 VAL 260 HG23 -1.63 0.05 0.02 -0.04 0.95 -0.66 1xvdC1 ARG 261 H -0.20 0.65 -0.03 -0.55 8.46 8.33 1xvdC1 ARG 261 HA 0.10 -0.02 0.41 -0.75 4.34 4.09 1xvdC1 ARG 261 HB2 -0.03 0.09 0.12 -0.04 1.90 2.04 1xvdC1 ARG 261 HB3 0.08 -0.04 -0.01 -0.04 1.80 1.78 1xvdC1 ARG 261 HG2 0.43 -0.06 0.01 -0.04 1.67 2.01 1xvdC1 ARG 261 HG3 0.11 0.08 0.09 -0.04 1.67 1.91 1xvdC1 ARG 261 HD2 0.25 -0.05 -0.07 -0.04 3.22 3.31 1xvdC1 ARG 261 HD3 0.40 -0.03 -0.04 -0.04 3.22 3.50 1xvdC1 ARG 262 H -0.12 0.50 -0.10 -0.55 8.46 8.20 1xvdC1 ARG 262 HA -0.06 0.08 0.75 -0.75 4.34 4.35 1xvdC1 ARG 262 HB2 -0.08 -0.06 0.07 -0.04 1.90 1.78 1xvdC1 ARG 262 HB3 -0.09 0.17 0.12 -0.04 1.80 1.97 1xvdC1 ARG 262 HG2 -0.05 0.00 -0.19 -0.04 1.67 1.39 1xvdC1 ARG 262 HG3 -0.04 -0.03 -0.01 -0.04 1.67 1.54 1xvdC1 ARG 262 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.10 1xvdC1 ARG 262 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1xvdC1 GLU 263 H -0.25 0.42 0.13 -0.55 8.60 8.35 1xvdC1 GLU 263 HA -0.15 0.11 0.64 -0.75 4.29 4.13 1xvdC1 GLU 263 HB2 -1.02 0.09 0.11 -0.04 2.09 1.23 1xvdC1 GLU 263 HB3 -0.30 -0.07 0.12 -0.04 1.99 1.70 1xvdC1 GLU 263 HG2 -0.08 0.01 0.02 -0.04 2.34 2.26 1xvdC1 GLU 263 HG3 0.09 0.14 0.03 -0.04 2.34 2.57 1xvdC1 PHE 264 H -0.13 0.20 -0.40 -0.55 8.34 7.45 1xvdC1 PHE 264 HA -0.14 0.24 1.02 -0.75 4.62 4.98 1xvdC1 PHE 264 HB2 -0.22 0.01 -0.07 -0.04 3.15 2.82 1xvdC1 PHE 264 HB3 -0.28 0.11 0.24 -0.04 3.06 3.08 1xvdC1 PHE 264 HD2 -1.24 0.00 -0.13 -0.04 7.28 5.87 1xvdC1 PHE 264 HE2 -0.90 -0.03 -0.14 -0.04 7.38 6.27 1xvdC1 PHE 264 HZ -0.32 0.02 -0.12 -0.04 7.32 6.87 1xvdC1 PHE 265 H 0.23 0.56 0.17 -0.55 8.34 8.75 1xvdC1 PHE 265 HA 0.26 0.03 0.44 -0.75 4.62 4.59 1xvdC1 PHE 265 HB2 -0.22 0.13 0.20 -0.04 3.15 3.21 1xvdC1 PHE 265 HB3 -0.35 -0.05 -0.01 -0.04 3.06 2.61 1xvdC1 PHE 265 HD2 0.21 0.07 -0.04 -0.04 7.28 7.47 1xvdC1 PHE 265 HE2 0.25 0.05 -0.07 -0.04 7.38 7.58 1xvdC1 PHE 265 HZ 0.42 -0.06 -0.28 -0.04 7.32 7.36 1xvdC1 GLN 266 H 0.01 0.59 0.08 -0.55 8.47 8.61 1xvdC1 GLN 266 HA -0.04 -0.03 0.42 -0.75 4.36 3.95 1xvdC1 GLN 266 HB2 -0.05 -0.04 0.12 -0.04 2.15 2.13 1xvdC1 GLN 266 HB3 -0.05 0.14 0.27 -0.04 2.02 2.34 1xvdC1 GLN 266 HG2 -0.05 0.02 -0.06 -0.04 2.40 2.26 1xvdC1 GLN 266 HG3 -0.06 0.00 -0.05 -0.04 2.39 2.24 1xvdC1 GLN 266 HE21 -0.05 -0.02 -0.09 -0.04 6.97 6.77 1xvdC1 GLN 266 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.57 1xvdC1 ARG 267 H -0.10 0.07 -0.57 -0.55 8.46 7.30 1xvdC1 ARG 267 HA -0.10 0.06 0.44 -0.75 4.34 3.98 1xvdC1 ARG 267 HB2 -0.11 0.12 0.05 -0.04 1.90 1.92 1xvdC1 ARG 267 HB3 -0.16 0.11 -0.27 -0.04 1.80 1.44 1xvdC1 ARG 267 HG2 -0.12 -0.02 -0.13 -0.04 1.67 1.35 1xvdC1 ARG 267 HG3 -0.09 -0.05 0.04 -0.04 1.67 1.53 1xvdC1 ARG 267 HD2 -0.05 -0.09 0.00 -0.04 3.22 3.03 1xvdC1 ARG 267 HD3 -0.07 -0.03 0.05 -0.04 3.22 3.13 1xvdC1 LEU 268 H -0.23 0.51 -0.15 -0.55 8.37 7.96 1xvdC1 LEU 268 HA -0.30 0.18 0.92 -0.75 4.35 4.40 1xvdC1 LEU 268 HB2 -0.47 0.03 0.02 -0.04 1.64 1.17 1xvdC1 LEU 268 HB3 -0.32 -0.08 0.02 -0.04 1.64 1.22 1xvdC1 LEU 268 HG -0.41 0.13 -0.03 -0.04 1.64 1.29 1xvdC1 LEU 268 HD13 -0.69 -0.04 -0.06 -0.04 0.93 0.10 1xvdC1 LEU 268 HD23 -0.18 0.01 -0.16 -0.04 0.89 0.53 1xvdC1 ALA 269 H -0.16 0.64 0.06 -0.55 8.40 8.39 1xvdC1 ALA 269 HA -1.16 -0.07 0.36 -0.75 4.34 2.72 1xvdC1 ALA 269 HB3 0.16 -0.02 0.09 -0.04 1.41 1.60 1xvdC1 PRO 270 HA -0.10 0.02 0.41 -0.51 4.44 4.26 1xvdC1 PRO 270 HB2 -0.14 0.08 -0.02 -0.04 2.28 2.16 1xvdC1 PRO 270 HB3 -0.09 -0.03 0.04 -0.04 2.02 1.90 1xvdC1 PRO 270 HG2 -0.09 0.13 0.05 -0.04 2.03 2.08 1xvdC1 PRO 270 HG3 -0.06 -0.02 0.05 -0.04 2.03 1.96 1xvdC1 PRO 270 HD2 -0.17 0.16 -0.52 -0.04 3.68 3.11 1xvdC1 PRO 270 HD3 -0.10 0.07 0.04 -0.04 3.65 3.62 1xvdC1 ARG 271 H -0.34 0.37 -0.32 -0.55 8.46 7.63 1xvdC1 ARG 271 HA -0.30 0.03 0.44 -0.75 4.34 3.75 1xvdC1 ARG 271 HB2 -0.65 0.15 0.14 -0.04 1.90 1.50 1xvdC1 ARG 271 HB3 -0.60 -0.03 0.16 -0.04 1.80 1.29 1xvdC1 ARG 271 HG2 -0.25 -0.06 0.08 -0.04 1.67 1.40 1xvdC1 ARG 271 HG3 -0.27 0.07 0.13 -0.04 1.67 1.56 1xvdC1 ARG 271 HD2 -0.28 -0.02 0.09 -0.04 3.22 2.97 1xvdC1 ARG 271 HD3 -0.27 0.03 0.12 -0.04 3.22 3.06 1xvdC1 PHE 272 H -0.35 0.42 -0.50 -0.55 8.34 7.36 1xvdC1 PHE 272 HA -0.18 0.22 0.98 -0.75 4.62 4.89 1xvdC1 PHE 272 HB2 -1.09 0.07 0.13 -0.04 3.15 2.22 1xvdC1 PHE 272 HB3 -0.12 -0.17 0.28 -0.04 3.06 3.01 1xvdC1 PHE 272 HD2 -0.74 0.08 0.00 -0.04 7.28 6.58 1xvdC1 PHE 272 HE2 -0.25 -0.01 -0.02 -0.04 7.38 7.07 1xvdC1 PHE 272 HZ -0.12 0.01 0.02 -0.04 7.32 7.19 1xvdC1 GLY 273 H -0.11 0.47 -0.17 -0.55 8.43 8.07 1xvdC1 GLY 273 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 1xvdC1 GLY 273 HA3 0.03 0.26 0.44 -0.51 4.01 4.24 1xvdC1 ASP 274 H -0.06 0.43 -0.16 -0.55 8.40 8.06 1xvdC1 ASP 274 HA 0.19 0.11 0.89 -0.75 4.63 5.07 1xvdC1 ASP 274 HB2 0.23 0.07 -0.06 -0.04 2.71 2.91 1xvdC1 ASP 274 HB3 -0.02 0.13 0.09 -0.04 2.70 2.86 1xvdC1 ASN 275 H 0.22 0.25 0.06 -0.55 8.53 8.52 1xvdC1 ASN 275 HA 0.10 0.21 0.73 -0.75 4.76 5.05 1xvdC1 ASN 275 HB2 0.29 0.03 -0.03 -0.04 2.88 3.12 1xvdC1 ASN 275 HB3 0.21 0.00 0.04 -0.04 2.79 3.00 1xvdC1 ASN 275 HD21 0.05 0.03 -0.09 -0.04 7.03 6.98 1xvdC1 ASN 275 HD22 0.11 0.02 -0.08 -0.04 7.74 7.75 1xvdC1 LEU 276 H 0.19 0.03 -0.01 -0.55 8.37 8.03 1xvdC1 LEU 276 HA 0.06 0.14 0.47 -0.75 4.35 4.28 1xvdC1 LEU 276 HB2 -0.21 0.05 0.06 -0.04 1.64 1.50 1xvdC1 LEU 276 HB3 0.12 -0.05 0.10 -0.04 1.64 1.77 1xvdC1 LEU 276 HG 0.23 -0.02 -0.21 -0.04 1.64 1.60 1xvdC1 LEU 276 HD13 -0.32 0.01 -0.01 -0.04 0.93 0.57 1xvdC1 LEU 276 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 1xvdC1 THR 277 H 0.18 0.10 -0.10 -0.55 8.28 7.91 1xvdC1 THR 277 HA 0.23 0.05 0.33 -0.75 4.39 4.25 1xvdC1 THR 277 HB 0.06 0.11 -0.03 -0.04 4.32 4.42 1xvdC1 THR 277 HG23 -0.74 -0.00 -0.09 -0.04 1.22 0.35 1xvdC1 PRO 278 HA -0.04 0.01 0.34 -0.51 4.44 4.24 1xvdC1 PRO 278 HB2 0.02 0.11 -0.07 -0.04 2.28 2.29 1xvdC1 PRO 278 HB3 -0.03 0.05 0.05 -0.04 2.02 2.06 1xvdC1 PRO 278 HG2 0.02 0.21 0.05 -0.04 2.03 2.27 1xvdC1 PRO 278 HG3 -0.01 0.06 0.00 -0.04 2.03 2.05 1xvdC1 PRO 278 HD2 0.10 -0.10 -0.87 -0.04 3.68 2.77 1xvdC1 PRO 278 HD3 0.09 0.01 -0.18 -0.04 3.65 3.53 1xvdC1 PHE 279 H 0.10 0.40 -0.59 -0.55 8.34 7.70 1xvdC1 PHE 279 HA -0.32 0.03 0.39 -0.75 4.62 3.97 1xvdC1 PHE 279 HB2 -0.55 0.08 0.14 -0.04 3.15 2.78 1xvdC1 PHE 279 HB3 -0.52 0.19 0.17 -0.04 3.06 2.86 1xvdC1 PHE 279 HD2 -1.41 0.01 -0.10 -0.04 7.28 5.74 1xvdC1 PHE 279 HE2 -0.68 -0.01 -0.02 -0.04 7.38 6.63 1xvdC1 PHE 279 HZ -0.68 -0.00 -0.09 -0.04 7.32 6.51 1xvdC1 PHE 280 H 0.18 0.36 -0.09 -0.55 8.34 8.23 1xvdC1 PHE 280 HA -0.11 0.07 0.58 -0.75 4.62 4.41 1xvdC1 PHE 280 HB2 0.17 0.09 0.10 -0.04 3.15 3.47 1xvdC1 PHE 280 HB3 0.16 -0.05 -0.01 -0.04 3.06 3.11 1xvdC1 PHE 280 HD2 0.14 0.00 -0.00 -0.04 7.28 7.38 1xvdC1 PHE 280 HE2 0.09 -0.02 -0.04 -0.04 7.38 7.37 1xvdC1 PHE 280 HZ -0.03 0.00 -0.07 -0.04 7.32 7.18 1xvdC1 ILE 281 H 0.04 0.55 -0.12 -0.55 8.25 8.17 1xvdC1 ILE 281 HA 0.11 -0.01 0.41 -0.75 4.18 3.94 1xvdC1 ILE 281 HB -0.07 0.09 0.06 -0.04 1.89 1.93 1xvdC1 ILE 281 HG12 -0.10 -0.05 -0.01 -0.04 1.49 1.29 1xvdC1 ILE 281 HG13 -0.21 0.06 -0.04 -0.04 1.21 0.98 1xvdC1 ILE 281 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 1xvdC1 ILE 281 HD13 -0.42 0.02 -0.14 -0.04 0.88 0.30 1xvdC1 ASN 282 H -0.17 0.49 -0.40 -0.55 8.53 7.90 1xvdC1 ASN 282 HA -0.11 0.02 0.37 -0.75 4.76 4.28 1xvdC1 ASN 282 HB2 -0.39 0.25 0.14 -0.04 2.88 2.84 1xvdC1 ASN 282 HB3 -0.23 -0.07 -0.02 -0.04 2.79 2.43 1xvdC1 ASN 282 HD21 -0.11 -0.06 -0.08 -0.04 7.03 6.74 1xvdC1 ASN 282 HD22 -0.29 -0.01 0.03 -0.04 7.74 7.44 1xvdC1 GLN 283 H -0.29 0.32 -0.30 -0.55 8.47 7.65 1xvdC1 GLN 283 HA -0.38 0.03 0.44 -0.75 4.36 3.70 1xvdC1 GLN 283 HB2 -0.23 0.22 0.20 -0.04 2.15 2.30 1xvdC1 GLN 283 HB3 -0.60 -0.06 -0.01 -0.04 2.02 1.32 1xvdC1 GLN 283 HG2 -0.23 -0.05 0.04 -0.04 2.40 2.12 1xvdC1 GLN 283 HG3 -0.48 0.12 0.09 -0.04 2.39 2.08 1xvdC1 GLN 283 HE21 0.10 -0.02 -0.01 -0.04 6.97 7.00 1xvdC1 GLN 283 HE22 -0.59 0.05 -0.01 -0.04 7.69 7.10 1xvdC1 ALA 284 H -0.14 0.51 -0.06 -0.55 8.40 8.16 1xvdC1 ALA 284 HA -0.15 0.00 0.36 -0.75 4.34 3.80 1xvdC1 ALA 284 HB3 0.12 0.02 0.08 -0.04 1.41 1.60 1xvdC1 GLN 285 H -0.05 0.68 -0.27 -0.55 8.47 8.28 1xvdC1 GLN 285 HA 0.12 -0.00 0.49 -0.75 4.36 4.22 1xvdC1 GLN 285 HB2 -0.02 0.12 0.10 -0.04 2.15 2.31 1xvdC1 GLN 285 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 1xvdC1 GLN 285 HG2 -0.00 0.24 0.01 -0.04 2.40 2.61 1xvdC1 GLN 285 HG3 -0.02 -0.02 -0.06 -0.04 2.39 2.25 1xvdC1 GLN 285 HE21 -0.22 -0.02 -0.02 -0.04 6.97 6.67 1xvdC1 GLN 285 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.61 1xvdC1 THR 286 H -0.07 0.54 -0.16 -0.55 8.28 8.03 1xvdC1 THR 286 HA 0.07 0.02 0.45 -0.75 4.39 4.18 1xvdC1 THR 286 HB -0.04 0.11 0.20 -0.04 4.32 4.54 1xvdC1 THR 286 HG23 0.10 -0.03 -0.06 -0.04 1.22 1.19 1xvdC1 TYR 287 H 0.02 0.66 -0.11 -0.55 8.29 8.31 1xvdC1 TYR 287 HA 0.09 -0.01 0.40 -0.75 4.56 4.27 1xvdC1 TYR 287 HB2 0.12 0.16 0.12 -0.04 3.06 3.43 1xvdC1 TYR 287 HB3 0.12 -0.07 0.00 -0.04 2.98 2.99 1xvdC1 TYR 287 HD2 0.04 -0.03 -0.06 -0.04 7.15 7.06 1xvdC1 TYR 287 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.70 1xvdC1 PHE 288 H 0.33 0.51 -0.21 -0.55 8.34 8.42 1xvdC1 PHE 288 HA 0.12 -0.01 0.39 -0.75 4.62 4.37 1xvdC1 PHE 288 HB2 0.12 0.06 0.10 -0.04 3.15 3.39 1xvdC1 PHE 288 HB3 0.09 0.14 0.15 -0.04 3.06 3.40 1xvdC1 PHE 288 HD2 0.12 0.01 -0.14 -0.04 7.28 7.23 1xvdC1 PHE 288 HE2 0.14 -0.02 -0.18 -0.04 7.38 7.28 1xvdC1 PHE 288 HZ 0.17 0.02 -0.05 -0.04 7.32 7.42 1xvdC1 GLN 289 H 0.25 0.57 -0.17 -0.55 8.47 8.57 1xvdC1 GLN 289 HA 0.05 0.02 0.44 -0.75 4.36 4.12 1xvdC1 GLN 289 HB2 0.12 0.12 0.13 -0.04 2.15 2.48 1xvdC1 GLN 289 HB3 0.09 -0.05 0.04 -0.04 2.02 2.06 1xvdC1 GLN 289 HG2 0.24 0.20 0.09 -0.04 2.40 2.89 1xvdC1 GLN 289 HG3 0.13 -0.03 0.01 -0.04 2.39 2.47 1xvdC1 GLN 289 HE21 0.42 0.00 -0.05 -0.04 6.97 7.30 1xvdC1 GLN 289 HE22 0.39 0.02 -0.03 -0.04 7.69 8.03 1xvdC1 ILE 290 H 0.11 0.45 -0.30 -0.55 8.25 7.96 1xvdC1 ILE 290 HA 0.07 0.01 0.49 -0.75 4.18 3.99 1xvdC1 ILE 290 HB 0.14 0.13 0.20 -0.04 1.89 2.33 1xvdC1 ILE 290 HG12 0.08 -0.07 0.01 -0.04 1.49 1.47 1xvdC1 ILE 290 HG13 0.11 0.16 0.04 -0.04 1.21 1.48 1xvdC1 ILE 290 HG23 0.14 -0.04 -0.12 -0.04 0.93 0.87 1xvdC1 ILE 290 HD13 0.12 -0.03 -0.09 -0.04 0.88 0.84 1xvdC1 ALA 291 H -0.02 0.67 -0.03 -0.55 8.40 8.46 1xvdC1 ALA 291 HA -0.08 -0.04 0.44 -0.75 4.34 3.91 1xvdC1 ALA 291 HB3 -0.51 0.03 0.10 -0.04 1.41 0.99 1xvdC1 LYS 292 H -0.32 0.65 -0.13 -0.55 8.42 8.06 1xvdC1 LYS 292 HA -0.27 -0.02 0.32 -0.75 4.32 3.60 1xvdC1 LYS 292 HB2 -0.40 0.10 0.11 -0.04 1.87 1.64 1xvdC1 LYS 292 HB3 -0.10 0.12 0.10 -0.04 1.79 1.87 1xvdC1 LYS 292 HG2 -0.08 -0.04 -0.14 -0.04 1.46 1.16 1xvdC1 LYS 292 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1xvdC1 LYS 292 HD2 -0.07 0.02 -0.03 -0.04 1.69 1.57 1xvdC1 LYS 292 HD3 0.15 -0.00 -0.03 -0.04 1.68 1.76 1xvdC1 LYS 292 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1xvdC1 LYS 292 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1xvdC1 GLN 293 H -0.03 0.41 -0.41 -0.55 8.47 7.89 1xvdC1 GLN 293 HA 0.04 0.06 0.46 -0.75 4.36 4.17 1xvdC1 GLN 293 HB2 0.08 0.12 0.17 -0.04 2.15 2.48 1xvdC1 GLN 293 HB3 0.09 -0.08 0.07 -0.04 2.02 2.05 1xvdC1 GLN 293 HG2 0.04 -0.03 0.05 -0.04 2.40 2.42 1xvdC1 GLN 293 HG3 0.03 0.30 0.13 -0.04 2.39 2.81 1xvdC1 GLN 293 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 1xvdC1 GLN 293 HE22 0.05 0.12 -0.05 -0.04 7.69 7.77 1xvdC1 GLY 294 H 0.13 0.37 -0.05 -0.55 8.43 8.33 1xvdC1 GLY 294 HA2 0.42 0.02 0.55 -0.51 4.01 4.49 1xvdC1 GLY 294 HA3 0.66 0.02 0.37 -0.51 4.01 4.54 1xvdC1 VAL 295 H -0.29 0.79 -0.01 -0.55 8.24 8.17 1xvdC1 VAL 295 HA -0.06 -0.07 0.36 -0.75 4.13 3.60 1xvdC1 VAL 295 HB -0.28 0.13 0.07 -0.04 2.12 2.00 1xvdC1 VAL 295 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1xvdC1 VAL 295 HG23 -1.26 0.01 -0.06 -0.04 0.95 -0.40 1xvdC1 GLN 296 H -0.02 0.70 -0.16 -0.55 8.47 8.45 1xvdC1 GLN 296 HA -0.30 0.02 0.45 -0.75 4.36 3.78 1xvdC1 GLN 296 HB2 0.08 0.08 0.18 -0.04 2.15 2.45 1xvdC1 GLN 296 HB3 0.21 -0.05 0.06 -0.04 2.02 2.19 1xvdC1 GLN 296 HG2 0.18 0.06 0.09 -0.04 2.40 2.69 1xvdC1 GLN 296 HG3 -0.02 0.15 0.12 -0.04 2.39 2.61 1xvdC1 GLN 296 HE21 -0.08 -0.08 0.04 -0.04 6.97 6.81 1xvdC1 GLN 296 HE22 -0.18 0.33 0.14 -0.04 7.69 7.93 1xvdC1 ASP 297 H 0.14 0.52 -0.12 -0.55 8.40 8.39 1xvdC1 ASP 297 HA 0.14 -0.00 0.50 -0.75 4.63 4.51 1xvdC1 ASP 297 HB2 0.18 0.08 0.23 -0.04 2.71 3.15 1xvdC1 ASP 297 HB3 0.34 0.06 0.27 -0.04 2.70 3.34 1xvdC1 LEU 298 H 0.16 0.66 -0.02 -0.55 8.37 8.62 1xvdC1 LEU 298 HA 0.01 -0.02 0.39 -0.75 4.35 3.98 1xvdC1 LEU 298 HB2 -0.68 -0.04 0.06 -0.04 1.64 0.94 1xvdC1 LEU 298 HB3 -0.27 0.11 0.14 -0.04 1.64 1.57 1xvdC1 LEU 298 HG -1.09 0.03 -0.31 -0.04 1.64 0.23 1xvdC1 LEU 298 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.79 1xvdC1 LEU 298 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.60 1xvdC1 TYR 299 H -0.12 0.63 -0.01 -0.55 8.29 8.23 1xvdC1 TYR 299 HA 0.07 0.02 0.61 -0.75 4.56 4.51 1xvdC1 TYR 299 HB2 -0.31 0.19 0.10 -0.04 3.06 3.00 1xvdC1 TYR 299 HB3 0.13 -0.00 0.04 -0.04 2.98 3.11 1xvdC1 TYR 299 HD2 0.09 0.11 0.04 -0.04 7.15 7.34 1xvdC1 TYR 299 HE2 0.25 -0.04 -0.06 -0.04 6.85 6.96 1xvdC1 TYR 300 H -0.01 0.52 -0.08 -0.55 8.29 8.17 1xvdC1 TYR 300 HA 0.12 0.14 0.91 -0.75 4.56 4.98 1xvdC1 TYR 300 HB2 0.10 0.14 0.21 -0.04 3.06 3.47 1xvdC1 TYR 300 HB3 0.08 0.03 0.03 -0.04 2.98 3.08 1xvdC1 TYR 300 HD2 0.12 0.04 -0.13 -0.04 7.15 7.14 1xvdC1 TYR 300 HE2 0.19 0.07 0.00 -0.04 6.85 7.08 1xvdC1 ASN 301 H 0.18 0.41 0.22 -0.55 8.53 8.79 1xvdC1 ASN 301 HA 0.10 0.08 0.39 -0.75 4.76 4.58 1xvdC1 ASN 301 HB2 0.12 -0.03 0.13 -0.04 2.88 3.05 1xvdC1 ASN 301 HB3 0.10 0.10 0.23 -0.04 2.79 3.18 1xvdC1 ASN 301 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1xvdC1 ASN 301 HD22 0.05 -0.05 -0.01 -0.04 7.74 7.70 1xvdC1 CYS 302 H 0.08 0.41 -0.13 -0.55 8.50 8.31 1xvdC1 CYS 302 HA 0.02 0.19 0.76 -0.75 4.58 4.80 1xvdC1 CYS 302 HB2 0.02 0.20 0.21 -0.04 2.97 3.36 1xvdC1 CYS 302 HB3 -0.01 -0.11 -0.04 -0.04 2.97 2.77 1xvdC1 LEU 303 H 0.03 0.46 0.00 -0.55 8.37 8.31 1xvdC1 LEU 303 HA -0.04 0.06 0.71 -0.75 4.35 4.33 1xvdC1 LEU 303 HB2 0.10 0.10 0.22 -0.04 1.64 2.01 1xvdC1 LEU 303 HB3 0.03 -0.05 0.05 -0.04 1.64 1.62 1xvdC1 LEU 303 HG -0.07 0.22 0.04 -0.04 1.64 1.79 1xvdC1 LEU 303 HD13 0.14 -0.04 -0.08 -0.04 0.93 0.90 1xvdC1 LEU 303 HD23 -0.36 -0.01 -0.16 -0.04 0.89 0.33 1xvdC1 GLY 304 H 0.15 0.44 -0.07 -0.55 8.43 8.41 1xvdC1 GLY 304 HA2 0.09 -0.04 0.41 -0.51 4.01 3.95 1xvdC1 GLY 304 HA3 0.19 0.11 0.44 -0.51 4.01 4.24 1xvdC1 ASP 305 H 0.08 0.10 -0.72 -0.55 8.40 7.31 1xvdC1 ASP 305 HA 0.04 0.13 0.80 -0.75 4.63 4.85 1xvdC1 ASP 305 HB2 0.06 0.23 0.01 -0.04 2.71 2.97 1xvdC1 ASP 305 HB3 0.03 -0.10 0.14 -0.04 2.70 2.73 1xvdC1 ASP 306 H 0.05 0.36 -0.44 -0.55 8.40 7.82 1xvdC1 ASP 306 HA 0.01 0.16 0.50 -0.75 4.63 4.54 1xvdC1 ASP 306 HB2 0.02 0.30 0.33 -0.04 2.71 3.33 1xvdC1 ASP 306 HB3 0.10 -0.09 0.07 -0.04 2.70 2.73 1xvdC1 PRO 307 HA -0.03 0.14 0.43 -0.51 4.44 4.47 1xvdC1 PRO 307 HB2 -0.04 0.01 0.06 -0.04 2.28 2.27 1xvdC1 PRO 307 HB3 -0.02 0.09 0.17 -0.04 2.02 2.22 1xvdC1 PRO 307 HG2 -0.02 -0.10 0.11 -0.04 2.03 1.99 1xvdC1 PRO 307 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 1xvdC1 PRO 307 HD2 0.00 -0.01 0.32 -0.04 3.68 3.95 1xvdC1 PRO 307 HD3 -0.00 0.29 0.28 -0.04 3.65 4.17 1xvdC1 GLU 308 H -0.07 -0.08 -0.33 -0.55 8.60 7.58 1xvdC1 GLU 308 HA -0.25 0.32 1.10 -0.75 4.29 4.70 1xvdC1 GLU 308 HB2 -0.22 0.00 -0.06 -0.04 2.09 1.77 1xvdC1 GLU 308 HB3 -0.66 -0.05 -0.04 -0.04 1.99 1.19 1xvdC1 GLU 308 HG2 -0.92 -0.01 -0.01 -0.04 2.34 1.35 1xvdC1 GLU 308 HG3 -0.33 0.05 0.08 -0.04 2.34 2.10 1xvdC1 PHE 309 H 0.03 0.01 -0.06 -0.55 8.34 7.77 1xvdC1 PHE 309 HA 0.03 0.22 0.98 -0.75 4.62 5.10 1xvdC1 PHE 309 HB2 -0.02 0.14 0.03 -0.04 3.15 3.26 1xvdC1 PHE 309 HB3 0.10 -0.06 0.17 -0.04 3.06 3.23 1xvdC1 PHE 309 HD2 -0.11 -0.07 -0.14 -0.04 7.28 6.92 1xvdC1 PHE 309 HE2 -0.08 0.04 -0.16 -0.04 7.38 7.14 1xvdC1 PHE 309 HZ -0.04 0.04 -0.06 -0.04 7.32 7.22 1xvdC1 SER 310 H 0.03 0.36 -0.17 -0.55 8.46 8.12 1xvdC1 SER 310 HA 0.06 0.16 0.32 -0.75 4.49 4.28 1xvdC1 SER 310 HB2 0.02 0.33 -0.14 -0.04 3.95 4.11 1xvdC1 SER 310 HB3 0.01 -0.15 0.03 -0.04 3.93 3.78 1xvdC1 ASP 311 H 0.03 0.13 -0.10 -0.55 8.40 7.93 1xvdC1 ASP 311 HA 0.02 0.13 0.43 -0.75 4.63 4.45 1xvdC1 ASP 311 HB2 0.04 -0.02 0.08 -0.04 2.71 2.77 1xvdC1 ASP 311 HB3 0.04 0.02 -0.06 -0.04 2.70 2.65 1xvdC1 TYR 312 H 0.20 0.08 -0.26 -0.55 8.29 7.75 1xvdC1 TYR 312 HA 0.00 0.04 0.42 -0.75 4.56 4.27 1xvdC1 TYR 312 HB2 0.10 0.00 0.11 -0.04 3.06 3.24 1xvdC1 TYR 312 HB3 0.16 0.08 0.17 -0.04 2.98 3.34 1xvdC1 TYR 312 HD2 0.02 -0.01 0.02 -0.04 7.15 7.14 1xvdC1 TYR 312 HE2 -0.03 0.03 0.07 -0.04 6.85 6.88 1xvdC1 ASN 313 H 0.14 0.81 0.03 -0.55 8.53 8.96 1xvdC1 ASN 313 HA -0.34 -0.09 0.43 -0.75 4.76 4.00 1xvdC1 ASN 313 HB2 0.04 0.28 0.11 -0.04 2.88 3.26 1xvdC1 ASN 313 HB3 -0.04 -0.11 -0.08 -0.04 2.79 2.52 1xvdC1 ASN 313 HD21 0.02 0.52 0.30 -0.04 7.03 7.82 1xvdC1 ASN 313 HD22 0.06 0.45 0.13 -0.04 7.74 8.35 1xvdC1 ARG 314 H -0.05 0.64 -0.10 -0.55 8.46 8.40 1xvdC1 ARG 314 HA -0.06 -0.01 0.52 -0.75 4.34 4.03 1xvdC1 ARG 314 HB2 -0.02 0.04 0.19 -0.04 1.90 2.06 1xvdC1 ARG 314 HB3 -0.01 0.07 0.09 -0.04 1.80 1.91 1xvdC1 ARG 314 HG2 0.03 -0.09 0.16 -0.04 1.67 1.73 1xvdC1 ARG 314 HG3 0.02 0.33 0.23 -0.04 1.67 2.20 1xvdC1 ARG 314 HD2 0.01 -0.10 -0.02 -0.04 3.22 3.07 1xvdC1 ARG 314 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1xvdC1 THR 315 H -0.13 0.57 -0.09 -0.55 8.28 8.07 1xvdC1 THR 315 HA -0.08 0.02 0.43 -0.75 4.39 4.00 1xvdC1 THR 315 HB -0.22 0.17 0.24 -0.04 4.32 4.48 1xvdC1 THR 315 HG23 -0.09 -0.03 -0.07 -0.04 1.22 0.99 1xvdC1 VAL 316 H -0.49 0.56 -0.09 -0.55 8.24 7.68 1xvdC1 VAL 316 HA -0.52 0.01 0.43 -0.75 4.13 3.30 1xvdC1 VAL 316 HB -0.79 0.11 0.13 -0.04 2.12 1.53 1xvdC1 VAL 316 HG13 -1.45 -0.04 -0.15 -0.04 0.97 -0.72 1xvdC1 VAL 316 HG23 -0.80 0.06 0.00 -0.04 0.95 0.17 1xvdC1 MET 317 H -0.52 0.74 -0.02 -0.55 8.47 8.12 1xvdC1 MET 317 HA -0.82 -0.07 0.44 -0.75 4.52 3.32 1xvdC1 MET 317 HB2 -0.25 0.17 0.17 -0.04 2.15 2.20 1xvdC1 MET 317 HB3 -0.53 -0.03 -0.00 -0.04 2.03 1.42 1xvdC1 MET 317 HG2 -1.00 -0.13 0.00 -0.04 2.63 1.46 1xvdC1 MET 317 HG3 -0.52 0.08 0.07 -0.04 2.56 2.15 1xvdC1 MET 317 HE3 0.07 0.04 -0.12 -0.04 2.10 2.05 1xvdC1 ARG 318 H -0.14 0.75 -0.19 -0.55 8.46 8.33 1xvdC1 ARG 318 HA 0.20 -0.03 0.42 -0.75 4.34 4.18 1xvdC1 ARG 318 HB2 0.01 0.22 0.25 -0.04 1.90 2.34 1xvdC1 ARG 318 HB3 0.16 -0.09 -0.04 -0.04 1.80 1.79 1xvdC1 ARG 318 HG2 0.40 -0.18 -0.00 -0.04 1.67 1.85 1xvdC1 ARG 318 HG3 0.13 0.16 0.01 -0.04 1.67 1.93 1xvdC1 ARG 318 HD2 0.05 -0.07 -0.00 -0.04 3.22 3.16 1xvdC1 ARG 318 HD3 0.07 -0.08 -0.01 -0.04 3.22 3.16 1xvdC1 ASN 319 H -0.13 0.51 -0.21 -0.55 8.53 8.15 1xvdC1 ASN 319 HA 0.09 -0.01 0.45 -0.75 4.76 4.53 1xvdC1 ASN 319 HB2 -0.09 0.06 0.16 -0.04 2.88 2.98 1xvdC1 ASN 319 HB3 -0.25 0.21 0.27 -0.04 2.79 2.98 1xvdC1 ASN 319 HD21 0.05 -0.03 0.00 -0.04 7.03 7.02 1xvdC1 ASN 319 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 1xvdC1 TRP 320 H -0.05 0.61 -0.04 -0.55 7.97 7.94 1xvdC1 TRP 320 HA 0.17 -0.02 0.39 -0.75 4.62 4.40 1xvdC1 TRP 320 HB2 0.00 0.14 0.12 -0.04 3.23 3.45 1xvdC1 TRP 320 HB3 0.36 -0.06 0.02 -0.04 3.23 3.51 1xvdC1 TRP 320 HD1 0.08 -0.02 -0.06 -0.04 7.22 7.19 1xvdC1 TRP 320 HE1 0.03 -0.01 0.01 -0.04 10.20 10.19 1xvdC1 TRP 320 HE3 -0.53 0.06 -0.06 -0.04 7.59 7.02 1xvdC1 TRP 320 HZ2 -0.03 -0.06 0.03 -0.04 7.44 7.34 1xvdC1 TRP 320 HZ3 -0.21 0.02 -0.26 -0.04 7.13 6.64 1xvdC1 TRP 320 HH2 -0.11 -0.16 -0.04 -0.04 7.19 6.84 1xvdC1 THR 321 H 0.28 0.59 -0.26 -0.55 8.28 8.34 1xvdC1 THR 321 HA 0.33 -0.00 0.40 -0.75 4.39 4.36 1xvdC1 THR 321 HB -0.37 0.12 0.14 -0.04 4.32 4.17 1xvdC1 THR 321 HG23 -0.47 -0.03 -0.10 -0.04 1.22 0.59 1xvdC1 GLY 322 H 0.19 0.59 -0.09 -0.55 8.43 8.56 1xvdC1 GLY 322 HA2 0.25 -0.03 0.44 -0.51 4.01 4.16 1xvdC1 GLY 322 HA3 0.24 0.08 0.34 -0.51 4.01 4.16 1xvdC1 LYS 323 H 0.14 0.50 -0.15 -0.55 8.42 8.36 1xvdC1 LYS 323 HA -0.13 0.02 0.43 -0.75 4.32 3.88 1xvdC1 LYS 323 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 1xvdC1 LYS 323 HB3 -0.02 0.08 0.15 -0.04 1.79 1.96 1xvdC1 LYS 323 HG2 -1.17 -0.00 -0.19 -0.04 1.46 0.05 1xvdC1 LYS 323 HG3 -0.36 -0.03 0.04 -0.04 1.46 1.07 1xvdC1 LYS 323 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1xvdC1 LYS 323 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1xvdC1 LYS 323 HE2 -0.62 0.01 -0.07 -0.04 2.99 2.26 1xvdC1 LYS 323 HE3 -0.22 0.00 -0.02 -0.04 2.99 2.71 1xvdC1 TRP 324 H 0.22 0.52 -0.18 -0.55 7.97 7.98 1xvdC1 TRP 324 HA 0.02 0.16 0.88 -0.75 4.62 4.92 1xvdC1 TRP 324 HB2 0.07 0.13 0.10 -0.04 3.23 3.49 1xvdC1 TRP 324 HB3 0.02 -0.10 0.10 -0.04 3.23 3.20 1xvdC1 TRP 324 HD1 0.06 0.12 0.06 -0.04 7.22 7.41 1xvdC1 TRP 324 HE1 -0.17 -0.04 -0.05 -0.04 10.20 9.89 1xvdC1 TRP 324 HE3 -0.06 -0.08 0.04 -0.04 7.59 7.45 1xvdC1 TRP 324 HZ2 -0.08 0.02 -0.17 -0.04 7.44 7.16 1xvdC1 TRP 324 HZ3 -0.11 0.01 0.05 -0.04 7.13 7.04 1xvdC1 TRP 324 HH2 -0.07 -0.05 -0.28 -0.04 7.19 6.75 1xvdC1 LEU 325 H 0.13 0.47 -0.15 -0.55 8.37 8.28 1xvdC1 LEU 325 HA 0.00 0.00 0.47 -0.75 4.35 4.07 1xvdC1 LEU 325 HB2 0.09 0.14 0.11 -0.04 1.64 1.94 1xvdC1 LEU 325 HB3 0.13 0.05 0.15 -0.04 1.64 1.94 1xvdC1 LEU 325 HG 0.06 -0.04 -0.17 -0.04 1.64 1.46 1xvdC1 LEU 325 HD13 -0.28 -0.02 0.02 -0.04 0.93 0.61 1xvdC1 LEU 325 HD23 0.38 -0.01 -0.05 -0.04 0.89 1.16 1xvdC1 GLU 326 H 0.04 0.35 -0.18 -0.55 8.60 8.26 1xvdC1 GLU 326 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1xvdC1 GLU 326 HB2 0.01 0.04 0.11 -0.04 2.09 2.20 1xvdC1 GLU 326 HB3 -0.04 0.16 0.11 -0.04 1.99 2.17 1xvdC1 GLU 326 HG2 -0.02 -0.02 -0.23 -0.04 2.34 2.03 1xvdC1 GLU 326 HG3 0.00 -0.05 0.01 -0.04 2.34 2.25 1xvdC1 PRO 327 HA 0.02 0.03 0.43 -0.51 4.44 4.41 1xvdC1 PRO 327 HB2 0.25 0.06 0.03 -0.04 2.28 2.58 1xvdC1 PRO 327 HB3 0.07 0.01 0.07 -0.04 2.02 2.13 1xvdC1 PRO 327 HG2 -0.30 0.11 0.11 -0.04 2.03 1.91 1xvdC1 PRO 327 HG3 -0.12 0.01 0.06 -0.04 2.03 1.94 1xvdC1 PRO 327 HD2 0.01 0.03 -0.11 -0.04 3.68 3.57 1xvdC1 PRO 327 HD3 -0.09 0.14 0.12 -0.04 3.65 3.77 1xvdC1 THR 328 H 0.14 0.45 -0.49 -0.55 8.28 7.83 1xvdC1 THR 328 HA 0.22 -0.02 0.46 -0.75 4.39 4.30 1xvdC1 THR 328 HB 0.00 0.15 0.12 -0.04 4.32 4.55 1xvdC1 THR 328 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 1xvdC1 ILE 329 H 0.01 0.65 -0.04 -0.55 8.25 8.32 1xvdC1 ILE 329 HA -0.03 -0.01 0.45 -0.75 4.18 3.84 1xvdC1 ILE 329 HB 0.00 0.14 0.20 -0.04 1.89 2.19 1xvdC1 ILE 329 HG12 -0.05 -0.06 0.03 -0.04 1.49 1.38 1xvdC1 ILE 329 HG13 -0.04 0.19 0.08 -0.04 1.21 1.40 1xvdC1 ILE 329 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1xvdC1 ILE 329 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.80 1xvdC1 ALA 330 H 0.02 0.60 -0.15 -0.55 8.40 8.32 1xvdC1 ALA 330 HA 0.01 0.04 0.36 -0.75 4.34 3.99 1xvdC1 ALA 330 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1xvdC1 ALA 331 H 0.01 0.54 -0.26 -0.55 8.40 8.15 1xvdC1 ALA 331 HA -0.05 -0.16 0.32 -0.75 4.34 3.70 1xvdC1 ALA 331 HB3 -0.32 0.05 0.00 -0.04 1.41 1.10 1xvdC1 LEU 332 H 0.06 0.55 -0.17 -0.55 8.37 8.26 1xvdC1 LEU 332 HA 0.33 -0.01 0.48 -0.75 4.35 4.39 1xvdC1 LEU 332 HB2 -0.00 0.15 0.20 -0.04 1.64 1.95 1xvdC1 LEU 332 HB3 -0.09 -0.04 -0.02 -0.04 1.64 1.44 1xvdC1 LEU 332 HG 0.18 -0.00 0.01 -0.04 1.64 1.79 1xvdC1 LEU 332 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 1xvdC1 LEU 332 HD23 -0.19 0.01 -0.02 -0.04 0.89 0.65 1xvdC1 ARG 333 H 0.04 0.63 -0.11 -0.55 8.46 8.46 1xvdC1 ARG 333 HA 0.03 0.13 0.50 -0.75 4.34 4.24 1xvdC1 ARG 333 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 1xvdC1 ARG 333 HB3 0.02 0.07 0.20 -0.04 1.80 2.04 1xvdC1 ARG 333 HG2 0.02 -0.06 -0.07 -0.04 1.67 1.51 1xvdC1 ARG 333 HG3 0.01 0.09 0.10 -0.04 1.67 1.83 1xvdC1 ARG 333 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 1xvdC1 ARG 333 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.08 1xvdC1 ASP 334 H 0.06 0.50 -0.06 -0.55 8.40 8.36 1xvdC1 ASP 334 HA 0.02 0.04 0.45 -0.75 4.63 4.39 1xvdC1 ASP 334 HB2 0.06 0.01 0.15 -0.04 2.71 2.90 1xvdC1 ASP 334 HB3 0.02 0.13 0.04 -0.04 2.70 2.85 1xvdC1 PHE 335 H 0.26 0.41 -0.21 -0.55 8.34 8.25 1xvdC1 PHE 335 HA -0.11 0.04 0.50 -0.75 4.62 4.30 1xvdC1 PHE 335 HB2 0.38 0.09 0.19 -0.04 3.15 3.77 1xvdC1 PHE 335 HB3 0.16 0.12 0.13 -0.04 3.06 3.42 1xvdC1 PHE 335 HD2 0.00 0.06 -0.10 -0.04 7.28 7.20 1xvdC1 PHE 335 HE2 -0.25 0.01 -0.08 -0.04 7.38 7.02 1xvdC1 PHE 335 HZ -1.10 -0.02 -0.04 -0.04 7.32 6.12 1xvdC1 MET 336 H 0.13 0.50 -0.45 -0.55 8.47 8.10 1xvdC1 MET 336 HA 0.34 -0.06 0.31 -0.75 4.52 4.36 1xvdC1 MET 336 HB2 0.07 0.32 -0.16 -0.04 2.15 2.35 1xvdC1 MET 336 HB3 0.13 -0.16 -0.24 -0.04 2.03 1.72 1xvdC1 MET 336 HG2 0.08 0.25 0.05 -0.04 2.63 2.96 1xvdC1 MET 336 HG3 0.04 0.08 -0.08 -0.04 2.56 2.56 1xvdC1 MET 336 HE3 0.19 0.06 -0.12 -0.04 2.10 2.19 1xvdC1 GLY 337 H -0.05 0.57 -0.42 -0.55 8.43 7.98 1xvdC1 GLY 337 HA2 -0.01 -0.04 0.46 -0.51 4.01 3.90 1xvdC1 GLY 337 HA3 -0.08 0.06 0.35 -0.51 4.01 3.83 1xvdC1 LEU 338 H -0.49 0.66 -0.29 -0.55 8.37 7.71 1xvdC1 LEU 338 HA -0.40 0.01 0.41 -0.75 4.35 3.61 1xvdC1 LEU 338 HB2 -1.04 -0.02 0.13 -0.04 1.64 0.66 1xvdC1 LEU 338 HB3 -1.34 0.12 0.07 -0.04 1.64 0.44 1xvdC1 LEU 338 HG -0.41 -0.01 -0.11 -0.04 1.64 1.07 1xvdC1 LEU 338 HD13 -1.08 -0.02 0.04 -0.04 0.93 -0.18 1xvdC1 LEU 338 HD23 -1.24 -0.01 -0.04 -0.04 0.89 -0.43 1xvdC1 PHE 339 H -0.06 0.47 -0.24 -0.55 8.34 7.95 1xvdC1 PHE 339 HA 0.12 0.05 0.41 -0.75 4.62 4.44 1xvdC1 PHE 339 HB2 0.03 0.15 0.10 -0.04 3.15 3.39 1xvdC1 PHE 339 HB3 0.06 -0.05 -0.02 -0.04 3.06 3.00 1xvdC1 PHE 339 HD2 0.08 0.07 0.03 -0.04 7.28 7.42 1xvdC1 PHE 339 HE2 0.25 0.03 -0.07 -0.04 7.38 7.55 1xvdC1 PHE 339 HZ 0.45 0.06 -0.09 -0.04 7.32 7.70 1xvdC1 ALA 340 H 0.09 0.31 -0.25 -0.55 8.40 8.00 1xvdC1 ALA 340 HA 0.10 0.04 0.41 -0.75 4.34 4.13 1xvdC1 ALA 340 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1xvdC1 LYS 341 H 0.05 0.26 -0.43 -0.55 8.42 7.75 1xvdC1 LYS 341 HA 0.10 0.09 0.56 -0.75 4.32 4.32 1xvdC1 LYS 341 HB2 0.05 0.13 0.07 -0.04 1.87 2.08 1xvdC1 LYS 341 HB3 0.06 -0.08 0.08 -0.04 1.79 1.82 1xvdC1 LYS 341 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1xvdC1 LYS 341 HG3 -0.06 0.10 0.04 -0.04 1.46 1.50 1xvdC1 LYS 341 HD2 -0.35 -0.02 0.02 -0.04 1.69 1.29 1xvdC1 LYS 341 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1xvdC1 LYS 341 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.85 1xvdC1 LYS 341 HE3 0.04 -0.09 0.00 -0.04 2.99 2.90 1xvdC1 LEU 342 H 0.18 0.27 -0.34 -0.55 8.37 7.94 1xvdC1 LEU 342 HA 0.20 0.01 0.45 -0.75 4.35 4.26 1xvdC1 LEU 342 HB2 0.15 0.09 0.06 -0.04 1.64 1.90 1xvdC1 LEU 342 HB3 0.11 0.02 0.08 -0.04 1.64 1.81 1xvdC1 LEU 342 HG 0.10 0.07 0.03 -0.04 1.64 1.80 1xvdC1 LEU 342 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.02 1xvdC1 LEU 342 HD23 -0.54 -0.02 -0.03 -0.04 0.89 0.26 1xvdC1 PRO 343 HA 0.14 0.04 0.51 -0.51 4.44 4.61 1xvdC1 PRO 343 HB2 0.19 0.05 0.03 -0.04 2.28 2.51 1xvdC1 PRO 343 HB3 0.16 0.01 0.11 -0.04 2.02 2.26 1xvdC1 PRO 343 HG2 0.36 -0.01 0.08 -0.04 2.03 2.41 1xvdC1 PRO 343 HG3 0.23 0.04 0.07 -0.04 2.03 2.33 1xvdC1 PRO 343 HD2 0.29 0.07 0.19 -0.04 3.68 4.19 1xvdC1 PRO 343 HD3 0.15 0.11 0.19 -0.04 3.65 4.06 1xvdC1 ALA 344 H 0.08 0.07 0.18 -0.55 8.40 8.19 1xvdC1 ALA 344 HA 0.06 0.04 0.40 -0.75 4.34 4.08 1xvdC1 ALA 344 HB3 0.04 0.00 0.12 -0.04 1.41 1.53 1xvdC1 GLY 345 H 0.02 0.11 0.19 -0.55 8.43 8.21 1xvdC1 GLY 345 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 1xvdC1 GLY 345 HA3 -0.01 0.13 0.55 -0.51 4.01 4.18 1xvdC1 THR 346 H 0.03 0.33 -0.13 -0.55 8.28 7.96 1xvdC1 THR 346 HA -0.12 0.08 0.45 -0.75 4.39 4.05 1xvdC1 THR 346 HB 0.07 -0.07 0.11 -0.04 4.32 4.39 1xvdC1 THR 346 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1xvdC1 THR 347 H 0.01 0.23 0.07 -0.55 8.28 8.05 1xvdC1 THR 347 HA -0.05 0.16 0.57 -0.75 4.39 4.31 1xvdC1 THR 347 HB -0.04 0.14 -0.22 -0.04 4.32 4.16 1xvdC1 THR 347 HG23 0.06 -0.00 -0.18 -0.04 1.22 1.06 1xvdC1 ASP 348 H -0.06 0.11 0.18 -0.55 8.40 8.08 1xvdC1 ASP 348 HA -0.04 0.31 0.88 -0.75 4.63 5.02 1xvdC1 ASP 348 HB2 -0.03 -0.03 0.18 -0.04 2.71 2.78 1xvdC1 ASP 348 HB3 -0.03 0.15 -0.11 -0.04 2.70 2.67 1xvdC1 LYS 349 H -0.04 0.24 0.16 -0.55 8.42 8.23 1xvdC1 LYS 349 HA -0.10 0.12 0.37 -0.75 4.32 3.96 1xvdC1 LYS 349 HB2 -0.03 0.09 0.14 -0.04 1.87 2.03 1xvdC1 LYS 349 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.83 1xvdC1 LYS 349 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.21 1xvdC1 LYS 349 HG3 -0.04 -0.00 0.07 -0.04 1.46 1.45 1xvdC1 LYS 349 HD2 -0.01 0.07 0.02 -0.04 1.69 1.72 1xvdC1 LYS 349 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 1xvdC1 LYS 349 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1xvdC1 LYS 349 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1xvdC1 GLU 350 H -0.03 0.08 -0.20 -0.55 8.60 7.91 1xvdC1 GLU 350 HA 0.01 0.11 0.46 -0.75 4.29 4.11 1xvdC1 GLU 350 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 1xvdC1 GLU 350 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.97 1xvdC1 GLU 350 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.20 1xvdC1 GLU 350 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1xvdC1 GLU 351 H -0.04 0.07 -0.11 -0.55 8.60 7.98 1xvdC1 GLU 351 HA -0.01 0.08 0.44 -0.75 4.29 4.04 1xvdC1 GLU 351 HB2 -0.07 -0.04 0.20 -0.04 2.09 2.14 1xvdC1 GLU 351 HB3 -0.04 0.11 0.02 -0.04 1.99 2.04 1xvdC1 GLU 351 HG2 -0.03 0.02 0.06 -0.04 2.34 2.35 1xvdC1 GLU 351 HG3 -0.04 -0.10 0.10 -0.04 2.34 2.25 1xvdC1 ILE 352 H -0.11 0.50 -0.13 -0.55 8.25 7.96 1xvdC1 ILE 352 HA -0.05 0.09 0.37 -0.75 4.18 3.83 1xvdC1 ILE 352 HB -0.22 0.07 0.09 -0.04 1.89 1.79 1xvdC1 ILE 352 HG12 -0.96 0.03 -0.04 -0.04 1.49 0.48 1xvdC1 ILE 352 HG13 -0.33 0.07 -0.01 -0.04 1.21 0.90 1xvdC1 ILE 352 HG23 -0.25 0.00 -0.12 -0.04 0.93 0.52 1xvdC1 ILE 352 HD13 -0.76 -0.01 -0.17 -0.04 0.88 -0.11 1xvdC1 THR 353 H -0.02 0.51 -0.16 -0.55 8.28 8.06 1xvdC1 THR 353 HA -0.02 0.04 0.42 -0.75 4.39 4.08 1xvdC1 THR 353 HB 0.07 0.04 0.18 -0.04 4.32 4.58 1xvdC1 THR 353 HG23 0.14 -0.02 -0.05 -0.04 1.22 1.25 1xvdC1 ALA 354 H 0.08 0.65 -0.04 -0.55 8.40 8.54 1xvdC1 ALA 354 HA 0.22 -0.03 0.41 -0.75 4.34 4.18 1xvdC1 ALA 354 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 1xvdC1 SER 355 H 0.10 0.60 -0.21 -0.55 8.46 8.40 1xvdC1 SER 355 HA 0.11 -0.00 0.44 -0.75 4.49 4.29 1xvdC1 SER 355 HB2 0.06 -0.06 0.12 -0.04 3.95 4.04 1xvdC1 SER 355 HB3 0.06 0.07 0.14 -0.04 3.93 4.17 1xvdC1 LEU 356 H 0.15 0.45 -0.27 -0.55 8.37 8.15 1xvdC1 LEU 356 HA 0.16 0.03 0.52 -0.75 4.35 4.31 1xvdC1 LEU 356 HB2 -0.10 0.19 0.25 -0.04 1.64 1.94 1xvdC1 LEU 356 HB3 -0.19 -0.11 0.01 -0.04 1.64 1.31 1xvdC1 LEU 356 HG -0.04 0.10 0.02 -0.04 1.64 1.68 1xvdC1 LEU 356 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1xvdC1 LEU 356 HD23 -0.53 -0.02 -0.01 -0.04 0.89 0.29 1xvdC1 TYR 357 H 0.14 0.57 -0.04 -0.55 8.29 8.42 1xvdC1 TYR 357 HA 0.09 -0.03 0.48 -0.75 4.56 4.35 1xvdC1 TYR 357 HB2 0.06 0.16 0.18 -0.04 3.06 3.42 1xvdC1 TYR 357 HB3 0.06 -0.04 0.01 -0.04 2.98 2.97 1xvdC1 TYR 357 HD2 0.06 -0.00 -0.07 -0.04 7.15 7.09 1xvdC1 TYR 357 HE2 0.04 -0.08 -0.21 -0.04 6.85 6.55 1xvdC1 ARG 358 H 0.19 0.45 -0.32 -0.55 8.46 8.22 1xvdC1 ARG 358 HA 0.14 0.01 0.40 -0.75 4.34 4.13 1xvdC1 ARG 358 HB2 0.12 0.19 0.17 -0.04 1.90 2.34 1xvdC1 ARG 358 HB3 0.10 -0.03 -0.03 -0.04 1.80 1.80 1xvdC1 ARG 358 HG2 0.09 -0.06 0.02 -0.04 1.67 1.67 1xvdC1 ARG 358 HG3 0.10 0.12 0.02 -0.04 1.67 1.87 1xvdC1 ARG 358 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1xvdC1 ARG 358 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.17 1xvdC1 VAL 359 H 0.17 0.40 -0.18 -0.55 8.24 8.07 1xvdC1 VAL 359 HA 0.15 0.06 0.45 -0.75 4.13 4.04 1xvdC1 VAL 359 HB 0.16 0.07 0.18 -0.04 2.12 2.49 1xvdC1 VAL 359 HG13 0.07 0.05 0.01 -0.04 0.97 1.07 1xvdC1 VAL 359 HG23 0.20 0.02 -0.03 -0.04 0.95 1.10 1xvdC1 VAL 360 H 0.15 0.62 -0.07 -0.55 8.24 8.39 1xvdC1 VAL 360 HA 0.28 0.04 0.45 -0.75 4.13 4.16 1xvdC1 VAL 360 HB 0.18 0.04 0.16 -0.04 2.12 2.45 1xvdC1 VAL 360 HG13 0.28 -0.03 -0.06 -0.04 0.97 1.13 1xvdC1 VAL 360 HG23 -0.01 0.07 0.02 -0.04 0.95 0.99 1xvdC1 ASP 361 H 0.23 0.82 -0.06 -0.55 8.40 8.84 1xvdC1 ASP 361 HA 0.20 -0.04 0.46 -0.75 4.63 4.49 1xvdC1 ASP 361 HB2 0.16 0.14 0.15 -0.04 2.71 3.11 1xvdC1 ASP 361 HB3 0.12 -0.05 0.02 -0.04 2.70 2.74 1xvdC1 ASP 362 H 0.21 0.57 -0.21 -0.55 8.40 8.42 1xvdC1 ASP 362 HA 0.15 0.02 0.48 -0.75 4.63 4.52 1xvdC1 ASP 362 HB2 0.23 0.13 0.16 -0.04 2.71 3.19 1xvdC1 ASP 362 HB3 0.23 -0.06 0.02 -0.04 2.70 2.85 1xvdC1 TRP 363 H 0.44 0.46 -0.26 -0.55 7.97 8.07 1xvdC1 TRP 363 HA 0.49 0.05 0.41 -0.75 4.62 4.81 1xvdC1 TRP 363 HB2 0.13 0.16 0.05 -0.04 3.23 3.53 1xvdC1 TRP 363 HB3 0.14 0.10 0.19 -0.04 3.23 3.63 1xvdC1 TRP 363 HD1 -0.31 -0.00 -0.10 -0.04 7.22 6.77 1xvdC1 TRP 363 HE1 -0.14 0.56 0.13 -0.04 10.20 10.71 1xvdC1 TRP 363 HE3 0.13 0.08 -0.01 -0.04 7.59 7.75 1xvdC1 TRP 363 HZ2 -0.11 0.04 -0.01 -0.04 7.44 7.32 1xvdC1 TRP 363 HZ3 0.21 -0.08 -0.07 -0.04 7.13 7.14 1xvdC1 TRP 363 HH2 0.06 -0.01 -0.08 -0.04 7.19 7.13 1xvdC1 ILE 364 H 0.29 0.62 -0.05 -0.55 8.25 8.57 1xvdC1 ILE 364 HA -0.41 -0.09 0.47 -0.75 4.18 3.40 1xvdC1 ILE 364 HB 0.12 0.11 0.19 -0.04 1.89 2.27 1xvdC1 ILE 364 HG12 0.06 -0.06 0.04 -0.04 1.49 1.49 1xvdC1 ILE 364 HG13 0.40 0.15 0.08 -0.04 1.21 1.80 1xvdC1 ILE 364 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 1xvdC1 ILE 364 HD13 0.22 -0.03 -0.09 -0.04 0.88 0.94 1xvdC1 GLU 365 H 0.06 0.50 -0.19 -0.55 8.60 8.42 1xvdC1 GLU 365 HA -0.04 0.02 0.45 -0.75 4.29 3.97 1xvdC1 ASP 366 H 0.02 0.56 -0.10 -0.55 8.40 8.33 1xvdC1 ASP 366 HA -0.17 0.11 0.67 -0.75 4.63 4.49 1xvdC1 ASP 366 HB2 -0.06 0.15 0.13 -0.04 2.71 2.89 1xvdC1 ASP 366 HB3 -0.66 -0.07 0.04 -0.04 2.70 1.97 1xvdC1 TYR 367 H -0.13 0.50 -0.11 -0.55 8.29 8.00 1xvdC1 TYR 367 HA -0.05 0.20 1.05 -0.75 4.56 5.00 1xvdC1 TYR 367 HB2 -0.58 -0.01 0.16 -0.04 3.06 2.58 1xvdC1 TYR 367 HB3 0.06 -0.00 0.03 -0.04 2.98 3.02 1xvdC1 TYR 367 HD2 0.17 0.00 0.05 -0.04 7.15 7.33 1xvdC1 TYR 367 HE2 0.17 -0.04 -0.09 -0.04 6.85 6.86 1xvdC1 ALA 368 H -0.79 0.36 0.17 -0.55 8.40 7.60 1xvdC1 ALA 368 HA -0.23 0.03 0.39 -0.75 4.34 3.78 1xvdC1 ALA 368 HB3 -0.80 0.01 0.10 -0.04 1.41 0.68 1xvdC1 SER 369 H -0.20 0.70 0.06 -0.55 8.46 8.48 1xvdC1 SER 369 HA -0.06 0.00 0.41 -0.75 4.49 4.09 1xvdC1 SER 369 HB2 -0.06 -0.06 0.06 -0.04 3.95 3.85 1xvdC1 SER 369 HB3 -0.07 -0.03 0.09 -0.04 3.93 3.87 1xvdC1 ARG 370 H -0.27 0.27 -0.58 -0.55 8.46 7.33 1xvdC1 ARG 370 HA -0.20 0.05 0.37 -0.75 4.34 3.80 1xvdC1 ARG 370 HB2 -1.17 0.19 0.04 -0.04 1.90 0.92 1xvdC1 ARG 370 HB3 -0.86 -0.08 0.04 -0.04 1.80 0.86 1xvdC1 ARG 370 HG2 -0.35 -0.02 -0.24 -0.04 1.67 1.03 1xvdC1 ARG 370 HG3 -0.57 0.06 -0.02 -0.04 1.67 1.10 1xvdC1 ARG 370 HD2 -0.17 -0.02 -0.06 -0.04 3.22 2.93 1xvdC1 ARG 370 HD3 -0.13 0.04 -0.04 -0.04 3.22 3.06 1xvdC1 ILE 371 H -0.09 0.36 -0.30 -0.55 8.25 7.66 1xvdC1 ILE 371 HA 0.00 0.24 0.91 -0.75 4.18 4.58 1xvdC1 ILE 371 HB 0.06 -0.03 0.19 -0.04 1.89 2.07 1xvdC1 ILE 371 HG12 0.09 0.16 0.04 -0.04 1.49 1.74 1xvdC1 ILE 371 HG13 0.17 -0.06 -0.18 -0.04 1.21 1.09 1xvdC1 ILE 371 HG23 0.17 0.00 -0.14 -0.04 0.93 0.92 1xvdC1 ILE 371 HD13 0.22 -0.03 -0.19 -0.04 0.88 0.84 1xvdC1 ASP 372 H -0.03 0.41 -0.29 -0.55 8.40 7.94 1xvdC1 ASP 372 HA -0.01 0.03 0.28 -0.75 4.63 4.18 1xvdC1 ASP 372 HB2 0.01 0.15 0.01 -0.04 2.71 2.84 1xvdC1 ASP 372 HB3 -0.01 -0.09 0.16 -0.04 2.70 2.72 1xvdC1 PHE 373 H 0.14 0.45 -0.18 -0.55 8.34 8.19 1xvdC1 PHE 373 HA 0.02 0.08 0.55 -0.75 4.62 4.52 1xvdC1 PHE 373 HB2 0.06 0.04 0.02 -0.04 3.15 3.23 1xvdC1 PHE 373 HB3 -0.05 -0.06 0.10 -0.04 3.06 3.01 1xvdC1 PHE 373 HD2 0.07 -0.04 -0.13 -0.04 7.28 7.14 1xvdC1 PHE 373 HE2 0.26 -0.03 -0.09 -0.04 7.38 7.48 1xvdC1 PHE 373 HZ 0.20 -0.03 -0.10 -0.04 7.32 7.35 1xvdC1 LYS 374 H -0.51 0.17 0.11 -0.55 8.42 7.63 1xvdC1 LYS 374 HA -0.12 0.10 0.56 -0.75 4.32 4.11 1xvdC1 LYS 374 HB2 -0.24 -0.03 0.18 -0.04 1.87 1.74 1xvdC1 LYS 374 HB3 -0.11 -0.02 -0.01 -0.04 1.79 1.61 1xvdC1 LYS 374 HG2 -0.14 0.09 0.07 -0.04 1.46 1.45 1xvdC1 LYS 374 HG3 -0.09 -0.03 0.02 -0.04 1.46 1.32 1xvdC1 LYS 374 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.49 1xvdC1 LYS 374 HD3 -0.07 0.02 -0.40 -0.04 1.68 1.19 1xvdC1 LYS 374 HE2 -0.04 0.17 -0.01 -0.04 2.99 3.06 1xvdC1 LYS 374 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1xvdC1 ALA 375 H 0.01 0.27 0.16 -0.55 8.40 8.30 1xvdC1 ALA 375 HA 0.16 0.16 0.84 -0.75 4.34 4.76 1xvdC1 ALA 375 HB3 0.43 0.01 -0.04 -0.04 1.41 1.76 1xvdC1 ASP 376 H 0.15 0.23 0.09 -0.55 8.40 8.32 1xvdC1 ASP 376 HA 0.09 0.20 0.86 -0.75 4.63 5.03 1xvdC1 ASP 376 HB2 0.06 0.14 0.02 -0.04 2.71 2.88 1xvdC1 ASP 376 HB3 0.09 -0.02 0.20 -0.04 2.70 2.93 1xvdC1 ARG 377 H 0.15 0.30 0.08 -0.55 8.46 8.44 1xvdC1 ARG 377 HA 0.21 0.09 0.30 -0.75 4.34 4.18 1xvdC1 ARG 377 HB2 0.40 0.04 -0.03 -0.04 1.90 2.26 1xvdC1 ARG 377 HB3 0.24 0.08 0.03 -0.04 1.80 2.11 1xvdC1 ARG 377 HG2 0.14 0.06 0.12 -0.04 1.67 1.95 1xvdC1 ARG 377 HG3 0.18 -0.12 0.08 -0.04 1.67 1.77 1xvdC1 ARG 377 HD2 0.17 0.03 0.00 -0.04 3.22 3.39 1xvdC1 ARG 377 HD3 0.08 0.05 0.02 -0.04 3.22 3.33 1xvdC1 ASP 378 H 0.18 0.13 -0.09 -0.55 8.40 8.07 1xvdC1 ASP 378 HA 0.27 0.13 0.52 -0.75 4.63 4.79 1xvdC1 ASP 378 HB2 0.13 0.06 -0.01 -0.04 2.71 2.85 1xvdC1 ASP 378 HB3 0.23 0.05 0.07 -0.04 2.70 3.00 1xvdC1 GLN 379 H 0.10 0.07 -0.29 -0.55 8.47 7.80 1xvdC1 GLN 379 HA 0.05 0.09 0.42 -0.75 4.36 4.17 1xvdC1 GLN 379 HB2 0.08 0.05 0.14 -0.04 2.15 2.37 1xvdC1 GLN 379 HB3 0.06 0.05 -0.03 -0.04 2.02 2.05 1xvdC1 GLN 379 HG2 0.04 0.04 0.02 -0.04 2.40 2.46 1xvdC1 GLN 379 HG3 0.05 -0.07 0.00 -0.04 2.39 2.34 1xvdC1 GLN 379 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 1xvdC1 GLN 379 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.65 1xvdC1 ILE 380 H 0.08 0.48 -0.10 -0.55 8.25 8.17 1xvdC1 ILE 380 HA 0.03 0.07 0.44 -0.75 4.18 3.96 1xvdC1 ILE 380 HB 0.08 0.05 0.11 -0.04 1.89 2.09 1xvdC1 ILE 380 HG12 0.11 0.02 -0.00 -0.04 1.49 1.57 1xvdC1 ILE 380 HG13 0.14 0.00 0.04 -0.04 1.21 1.35 1xvdC1 ILE 380 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.73 1xvdC1 ILE 380 HD13 0.31 -0.02 -0.13 -0.04 0.88 1.00 1xvdC1 VAL 381 H -0.05 0.55 -0.07 -0.55 8.24 8.11 1xvdC1 VAL 381 HA -0.17 0.04 0.39 -0.75 4.13 3.63 1xvdC1 VAL 381 HB -0.36 0.02 0.16 -0.04 2.12 1.90 1xvdC1 VAL 381 HG13 -0.43 -0.00 -0.10 -0.04 0.97 0.40 1xvdC1 VAL 381 HG23 -0.75 0.02 -0.03 -0.04 0.95 0.14 1xvdC1 LYS 382 H -0.02 0.59 -0.22 -0.55 8.42 8.22 1xvdC1 LYS 382 HA -0.01 -0.01 0.39 -0.75 4.32 3.93 1xvdC1 LYS 382 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1xvdC1 LYS 382 HB3 0.02 0.07 0.17 -0.04 1.79 2.00 1xvdC1 LYS 382 HG2 0.01 0.03 -0.26 -0.04 1.46 1.20 1xvdC1 LYS 382 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 1xvdC1 LYS 382 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 1xvdC1 LYS 382 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1xvdC1 LYS 382 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1xvdC1 LYS 382 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1xvdC1 ALA 383 H -0.01 0.45 -0.26 -0.55 8.40 8.04 1xvdC1 ALA 383 HA -0.00 0.02 0.40 -0.75 4.34 4.01 1xvdC1 ALA 383 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1xvdC1 VAL 384 H -0.05 0.39 -0.22 -0.55 8.24 7.81 1xvdC1 VAL 384 HA -0.02 0.05 0.45 -0.75 4.13 3.86 1xvdC1 VAL 384 HB -0.11 0.08 0.13 -0.04 2.12 2.18 1xvdC1 VAL 384 HG13 -0.11 -0.03 -0.32 -0.04 0.97 0.48 1xvdC1 VAL 384 HG23 -0.08 0.05 0.03 -0.04 0.95 0.91 1xvdC1 LEU 385 H -0.05 0.59 -0.03 -0.55 8.37 8.32 1xvdC1 LEU 385 HA -0.02 -0.01 0.36 -0.75 4.35 3.92 1xvdC1 LEU 385 HB2 -0.02 0.13 0.12 -0.04 1.64 1.83 1xvdC1 LEU 385 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.57 1xvdC1 LEU 385 HG -0.08 0.19 0.05 -0.04 1.64 1.76 1xvdC1 LEU 385 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.80 1xvdC1 LEU 385 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 1xvdC1 ALA 386 H -0.01 0.33 -0.54 -0.55 8.40 7.63 1xvdC1 ALA 386 HA 0.00 0.01 0.36 -0.75 4.34 3.96 1xvdC1 ALA 386 HB3 0.00 0.03 0.07 -0.04 1.41 1.46 1xvdC1 GLY 387 H 0.01 0.53 -0.44 -0.55 8.43 7.99 1xvdC1 GLY 387 HA2 0.01 -0.00 0.39 -0.51 4.01 3.90 1xvdC1 GLY 387 HA3 0.02 0.21 0.34 -0.51 4.01 4.07 1xvdC1 LEU 388 H 0.02 0.63 -0.29 -0.55 8.37 8.18 1xvdC1 LEU 388 HA 0.06 -0.02 0.43 -0.75 4.35 4.07 1xvdC1 LEU 388 HB2 0.01 0.28 0.22 -0.04 1.64 2.10 1xvdC1 LEU 388 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.52 1xvdC1 LEU 388 HG 0.01 0.00 0.03 -0.04 1.64 1.65 1xvdC1 LEU 388 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.82 1xvdC1 LEU 388 HD23 0.05 0.01 -0.00 -0.04 0.89 0.90 1xvdC1 LYS 389 H 0.04 0.13 0.08 -0.55 8.42 8.12 1xvdC1 LYS 389 HA 0.02 0.16 0.27 -0.75 4.32 4.01 1xvdC1 LYS 389 HB2 0.03 -0.03 0.14 -0.04 1.87 1.96 1xvdC1 LYS 389 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 1xvdC1 LYS 389 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 1xvdC1 LYS 389 HG3 0.01 0.19 0.06 -0.04 1.46 1.69 1xvdC1 LYS 389 HD2 -0.00 0.02 0.13 -0.04 1.69 1.80 1xvdC1 LYS 389 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 1xvdC1 LYS 389 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1xvdC1 LYS 389 HE3 -0.01 0.10 0.07 -0.04 2.99 3.11