============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 2 1.000 -25.616 19.302 -16.980 -99.200 -91.000 TYR 11 0.840 -33.763 5.083 -9.136 -99.200 -91.000 PHE 27 1.000 -33.916 8.879 1.318 -99.200 -91.000 HIS 33 0.900 -35.687 17.757 10.679 -99.200 -91.000 TYR 36 0.840 -42.109 14.301 2.740 -99.200 -91.000 TYR 47 0.840 -36.248 7.126 -14.442 -99.200 -91.000 TRP 50 1.040 -39.716 18.438 -8.403 -99.200 -91.000 TRP6 50 1.020 -39.088 20.711 -8.586 -99.200 -91.000 PHE 57 1.000 -32.913 12.801 -6.397 -99.200 -91.000 TYR 60 0.840 -32.696 21.512 -2.311 -99.200 -91.000 TYR 61 0.840 -23.519 14.871 -2.811 -99.200 -91.000 PHE 77 1.000 -55.239 18.399 -8.953 -99.200 -91.000 TYR 78 0.840 -48.220 14.120 -5.553 -99.200 -91.000 TRP 81 1.040 -58.020 10.793 -6.544 -99.200 -91.000 TRP6 81 1.020 -58.758 10.775 -8.794 -99.200 -91.000 TYR 82 0.840 -65.523 12.153 -1.824 -99.200 -91.000 TYR 92 0.840 -54.404 2.315 -7.755 -99.200 -91.000 TYR 94 0.840 -54.282 8.069 -8.437 -99.200 -91.000 TRP 96 1.040 -50.779 9.005 -4.890 -99.200 -91.000 TRP6 96 1.020 -48.418 8.873 -4.844 -99.200 -91.000 PHE 99 1.000 -46.588 6.393 -0.487 -99.200 -91.000 TRP 107 1.040 -40.662 1.286 3.657 -99.200 -91.000 TRP6 107 1.020 -38.480 1.744 2.872 -99.200 -91.000 TYR 137 0.840 -56.806 20.276 5.989 -99.200 -91.000 TYR 138 0.840 -51.979 15.440 7.217 -99.200 -91.000 PHE 142 1.000 -45.249 17.463 4.620 -99.200 -91.000 TYR 144 0.840 -39.896 26.279 3.451 -99.200 -91.000 PHE 151 1.000 -52.883 25.314 -12.064 -99.200 -91.000 TRP 158 1.040 -66.070 29.824 -15.456 -99.200 -91.000 TRP6 158 1.020 -65.586 31.056 -17.420 -99.200 -91.000 TRP 159 1.040 -59.283 28.575 -10.813 -99.200 -91.000 TRP6 159 1.020 -57.605 28.281 -12.453 -99.200 -91.000 TYR 173 0.840 -55.742 8.981 -13.669 -99.200 -91.000 TRP 179 1.040 -60.414 16.416 -3.954 -99.200 -91.000 TRP6 179 1.020 -59.110 18.226 -4.751 -99.200 -91.000 TRP 187 1.040 -64.506 19.775 -5.961 -99.200 -91.000 TRP6 187 1.020 -62.875 20.049 -7.652 -99.200 -91.000 TRP 207 1.040 -40.172 29.996 -2.565 -99.200 -91.000 TRP6 207 1.020 -38.188 31.075 -1.855 -99.200 -91.000 TYR 209 0.840 -42.014 31.318 -9.856 -99.200 -91.000 PHE 227 1.000 -55.002 30.758 -21.088 -99.200 -91.000 PHE 239 1.000 -52.300 31.229 -0.615 -99.200 -91.000 TYR 243 0.840 -49.622 34.066 4.468 -99.200 -91.000 PHE 253 1.000 -47.230 35.374 -0.425 -99.200 -91.000 PHE 255 1.000 -47.077 36.302 -6.516 -99.200 -91.000 HIS 261 0.900 -48.110 25.698 -14.984 -99.200 -91.000 TRP 263 1.040 -40.870 20.039 -15.528 -99.200 -91.000 TRP6 263 1.020 -41.002 19.382 -13.257 -99.200 -91.000 TYR 265 0.840 -39.154 30.215 -16.835 -99.200 -91.000 TRP 266 1.040 -42.680 25.349 -12.128 -99.200 -91.000 TRP6 266 1.020 -43.638 23.823 -13.666 -99.200 -91.000 HIS 279 0.900 -30.034 30.037 6.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va5A1 MET 0 HA 0.05 -0.11 0.22 -0.75 4.52 3.92 1va5A1 MET 0 HB2 0.07 0.04 0.19 -0.04 2.15 2.40 1va5A1 MET 0 HB3 0.09 -0.03 0.09 -0.04 2.03 2.15 1va5A1 MET 0 HG2 0.07 -0.05 0.02 -0.04 2.63 2.63 1va5A1 MET 0 HG3 0.06 0.02 -0.04 -0.04 2.56 2.56 1va5A1 MET 0 HE3 -0.01 0.00 0.09 -0.04 2.10 2.13 1va5A1 PHE 1 H 0.09 0.33 -0.13 -0.55 8.34 8.07 1va5A1 PHE 1 HA -0.02 -0.09 0.29 -0.75 4.62 4.05 1va5A1 PHE 1 HB2 -0.00 0.36 0.06 -0.04 3.15 3.53 1va5A1 PHE 1 HB3 0.00 0.01 -0.16 -0.04 3.06 2.88 1va5A1 PHE 1 HD2 -0.00 0.04 -0.04 -0.04 7.28 7.23 1va5A1 PHE 1 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 1va5A1 PHE 1 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1va5A1 SER 2 H -0.55 0.04 0.03 -0.55 8.46 7.43 1va5A1 SER 2 HA -0.12 0.19 0.39 -0.75 4.49 4.20 1va5A1 SER 2 HB2 -0.23 0.01 0.13 -0.04 3.95 3.82 1va5A1 SER 2 HB3 -0.34 -0.00 0.16 -0.04 3.93 3.71 1va5A1 ARG 3 H -0.14 0.05 0.03 -0.55 8.46 7.85 1va5A1 ARG 3 HA -0.00 0.05 0.31 -0.75 4.34 3.94 1va5A1 ARG 3 HB2 0.06 -0.10 -0.00 -0.04 1.90 1.82 1va5A1 ARG 3 HB3 0.07 0.18 0.36 -0.04 1.80 2.37 1va5A1 ARG 3 HG2 0.10 0.06 -0.11 -0.04 1.67 1.69 1va5A1 ARG 3 HG3 0.01 -0.16 -0.53 -0.04 1.67 0.95 1va5A1 ARG 3 HD2 0.03 0.06 0.06 -0.04 3.22 3.32 1va5A1 ARG 3 HD3 0.26 -0.11 -0.05 -0.04 3.22 3.28 1va5A1 PRO 4 HA -0.09 -0.13 0.38 -0.51 4.44 4.09 1va5A1 PRO 4 HB2 -0.05 0.08 0.02 -0.04 2.28 2.29 1va5A1 PRO 4 HB3 -0.04 0.05 0.15 -0.04 2.02 2.15 1va5A1 PRO 4 HG2 -0.07 0.07 -0.08 -0.04 2.03 1.91 1va5A1 PRO 4 HG3 -0.05 0.07 0.04 -0.04 2.03 2.05 1va5A1 PRO 4 HD2 -0.07 -0.25 0.18 -0.04 3.68 3.50 1va5A1 PRO 4 HD3 -0.01 0.18 0.14 -0.04 3.65 3.91 1va5A1 GLY 5 H -0.09 0.23 0.27 -0.55 8.43 8.29 1va5A1 GLY 5 HA2 -0.06 0.01 0.34 -0.51 4.01 3.79 1va5A1 GLY 5 HA3 -0.08 0.18 0.68 -0.51 4.01 4.28 1va5A1 LEU 6 H -0.15 -0.20 0.17 -0.55 8.37 7.64 1va5A1 LEU 6 HA -0.33 0.23 0.52 -0.75 4.35 4.01 1va5A1 LEU 6 HB2 -0.21 -0.11 -0.05 -0.04 1.64 1.23 1va5A1 LEU 6 HB3 -0.33 0.12 -0.03 -0.04 1.64 1.36 1va5A1 LEU 6 HG -0.22 -0.07 -0.29 -0.04 1.64 1.02 1va5A1 LEU 6 HD13 -0.06 0.01 -0.30 -0.04 0.93 0.54 1va5A1 LEU 6 HD23 -0.82 0.05 -0.13 -0.04 0.89 -0.05 1va5A1 PRO 7 HA -0.05 0.13 0.55 -0.51 4.44 4.56 1va5A1 PRO 7 HB2 0.00 -0.00 0.22 -0.04 2.28 2.46 1va5A1 PRO 7 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1va5A1 PRO 7 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1va5A1 PRO 7 HG3 0.14 0.06 0.09 -0.04 2.03 2.28 1va5A1 PRO 7 HD2 -0.17 0.09 0.15 -0.04 3.68 3.71 1va5A1 PRO 7 HD3 -0.06 0.18 0.18 -0.04 3.65 3.92 1va5A1 VAL 8 H -0.14 0.41 -0.04 -0.55 8.24 7.91 1va5A1 VAL 8 HA -0.38 0.28 0.83 -0.75 4.13 4.11 1va5A1 VAL 8 HB -0.22 -0.03 0.11 -0.04 2.12 1.93 1va5A1 VAL 8 HG13 -0.67 -0.01 -0.15 -0.04 0.97 0.09 1va5A1 VAL 8 HG23 -0.74 -0.03 -0.16 -0.04 0.95 -0.02 1va5A1 GLU 9 H -0.11 0.90 0.48 -0.55 8.60 9.32 1va5A1 GLU 9 HA 0.13 0.17 0.94 -0.75 4.29 4.78 1va5A1 GLU 9 HB2 0.18 -0.02 0.04 -0.04 2.09 2.25 1va5A1 GLU 9 HB3 0.13 -0.02 0.04 -0.04 1.99 2.10 1va5A1 GLU 9 HG2 0.08 0.01 -0.18 -0.04 2.34 2.21 1va5A1 GLU 9 HG3 0.10 0.13 -0.08 -0.04 2.34 2.45 1va5A1 TYR 10 H 0.26 0.23 0.16 -0.55 8.29 8.38 1va5A1 TYR 10 HA 0.04 0.19 0.95 -0.75 4.56 4.98 1va5A1 TYR 10 HB2 0.01 -0.02 0.18 -0.04 3.06 3.19 1va5A1 TYR 10 HB3 -0.00 0.02 0.03 -0.04 2.98 2.99 1va5A1 TYR 10 HD2 0.01 0.00 -0.08 -0.04 7.15 7.04 1va5A1 TYR 10 HE2 0.15 0.03 -0.06 -0.04 6.85 6.93 1va5A1 LEU 11 H -0.01 0.82 0.32 -0.55 8.37 8.95 1va5A1 LEU 11 HA -0.02 0.19 0.94 -0.75 4.35 4.71 1va5A1 LEU 11 HB2 -0.28 -0.02 -0.01 -0.04 1.64 1.29 1va5A1 LEU 11 HB3 -0.48 0.01 -0.04 -0.04 1.64 1.09 1va5A1 LEU 11 HG 0.00 -0.02 -0.22 -0.04 1.64 1.37 1va5A1 LEU 11 HD13 -0.23 0.00 -0.16 -0.04 0.93 0.51 1va5A1 LEU 11 HD23 0.15 0.02 -0.16 -0.04 0.89 0.86 1va5A1 GLN 12 H -0.14 0.24 0.09 -0.55 8.47 8.10 1va5A1 GLN 12 HA -0.13 0.17 0.72 -0.75 4.36 4.36 1va5A1 GLN 12 HB2 -0.03 0.01 0.16 -0.04 2.15 2.25 1va5A1 GLN 12 HB3 -0.06 -0.03 -0.04 -0.04 2.02 1.84 1va5A1 GLN 12 HG2 -0.02 -0.00 -0.28 -0.04 2.40 2.06 1va5A1 GLN 12 HG3 -0.01 0.00 -0.06 -0.04 2.39 2.28 1va5A1 GLN 12 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.82 1va5A1 GLN 12 HE22 -0.01 0.01 -0.12 -0.04 7.69 7.53 1va5A1 VAL 13 H -0.25 0.77 0.09 -0.55 8.24 8.30 1va5A1 VAL 13 HA -0.72 0.23 0.91 -0.75 4.13 3.80 1va5A1 VAL 13 HB -0.05 -0.01 0.10 -0.04 2.12 2.11 1va5A1 VAL 13 HG13 -0.34 0.02 -0.15 -0.04 0.97 0.46 1va5A1 VAL 13 HG23 -1.08 -0.00 -0.17 -0.04 0.95 -0.34 1va5A1 PRO 14 HA -0.05 0.01 0.38 -0.51 4.44 4.27 1va5A1 PRO 14 HB2 0.08 0.00 0.02 -0.04 2.28 2.34 1va5A1 PRO 14 HB3 0.02 0.02 -0.05 -0.04 2.02 1.97 1va5A1 PRO 14 HG2 0.13 0.06 0.04 -0.04 2.03 2.22 1va5A1 PRO 14 HG3 0.03 0.02 -0.03 -0.04 2.03 2.02 1va5A1 PRO 14 HD2 0.17 0.10 0.21 -0.04 3.68 4.12 1va5A1 PRO 14 HD3 -0.02 0.41 0.29 -0.04 3.65 4.29 1va5A1 SER 15 H -0.08 0.65 0.22 -0.55 8.46 8.70 1va5A1 SER 15 HA 0.08 0.16 0.95 -0.75 4.49 4.93 1va5A1 SER 15 HB2 -0.29 0.10 0.02 -0.04 3.95 3.74 1va5A1 SER 15 HB3 -0.24 0.14 0.21 -0.04 3.93 4.00 1va5A1 ALA 16 H 0.04 0.27 0.04 -0.55 8.40 8.20 1va5A1 ALA 16 HA 0.00 0.10 0.41 -0.75 4.34 4.10 1va5A1 ALA 16 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1va5A1 SER 17 H 0.03 0.03 -0.16 -0.55 8.46 7.81 1va5A1 SER 17 HA 0.04 0.17 0.43 -0.75 4.49 4.36 1va5A1 SER 17 HB2 0.06 0.07 0.04 -0.04 3.95 4.07 1va5A1 SER 17 HB3 0.05 0.01 0.05 -0.04 3.93 4.01 1va5A1 MET 18 H -0.05 0.02 -0.30 -0.55 8.47 7.59 1va5A1 MET 18 HA 0.06 0.30 0.81 -0.75 4.52 4.93 1va5A1 MET 18 HB2 -0.22 -0.01 0.00 -0.04 2.15 1.88 1va5A1 MET 18 HB3 -0.16 0.01 0.00 -0.04 2.03 1.84 1va5A1 MET 18 HG2 0.10 0.34 -0.00 -0.04 2.63 3.03 1va5A1 MET 18 HG3 -0.10 -0.05 -0.12 -0.04 2.56 2.25 1va5A1 MET 18 HE3 -1.25 0.06 -0.21 -0.04 2.10 0.66 1va5A1 GLY 19 H -0.05 0.22 -0.29 -0.55 8.43 7.76 1va5A1 GLY 19 HA2 -0.06 0.01 0.30 -0.51 4.01 3.75 1va5A1 GLY 19 HA3 -0.07 0.05 0.37 -0.51 4.01 3.85 1va5A1 ARG 20 H -0.17 0.28 -0.06 -0.55 8.46 7.95 1va5A1 ARG 20 HA -0.14 0.11 0.49 -0.75 4.34 4.04 1va5A1 ARG 20 HB2 -0.24 -0.02 0.05 -0.04 1.90 1.65 1va5A1 ARG 20 HB3 -0.30 0.16 -0.10 -0.04 1.80 1.52 1va5A1 ARG 20 HG2 -0.48 0.17 -0.41 -0.04 1.67 0.90 1va5A1 ARG 20 HG3 -0.35 -0.09 -0.34 -0.04 1.67 0.86 1va5A1 ARG 20 HD2 -0.90 -0.06 -0.13 -0.04 3.22 2.08 1va5A1 ARG 20 HD3 -0.32 0.01 -0.13 -0.04 3.22 2.74 1va5A1 ASP 21 H -0.13 0.18 0.09 -0.55 8.40 7.99 1va5A1 ASP 21 HA -0.14 0.10 0.60 -0.75 4.63 4.43 1va5A1 ASP 21 HB2 -0.09 0.00 0.01 -0.04 2.71 2.59 1va5A1 ASP 21 HB3 -0.10 0.01 -0.25 -0.04 2.70 2.32 1va5A1 ILE 22 H -0.22 0.80 0.17 -0.55 8.25 8.45 1va5A1 ILE 22 HA -0.22 0.12 0.85 -0.75 4.18 4.18 1va5A1 ILE 22 HB -0.53 0.03 0.09 -0.04 1.89 1.44 1va5A1 ILE 22 HG12 -0.68 0.05 -0.09 -0.04 1.49 0.74 1va5A1 ILE 22 HG13 -2.12 -0.07 -0.07 -0.04 1.21 -1.09 1va5A1 ILE 22 HG23 -0.44 0.04 -0.08 -0.04 0.93 0.40 1va5A1 ILE 22 HD13 -0.59 0.01 -0.22 -0.04 0.88 0.05 1va5A1 LYS 23 H -0.04 0.17 0.18 -0.55 8.42 8.18 1va5A1 LYS 23 HA -0.05 0.34 0.73 -0.75 4.32 4.59 1va5A1 LYS 23 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.90 1va5A1 LYS 23 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 1va5A1 LYS 23 HG2 0.06 -0.06 -0.20 -0.04 1.46 1.22 1va5A1 LYS 23 HG3 0.05 0.05 0.00 -0.04 1.46 1.52 1va5A1 LYS 23 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1va5A1 LYS 23 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 1va5A1 LYS 23 HE2 0.27 -0.05 -0.02 -0.04 2.99 3.15 1va5A1 LYS 23 HE3 0.16 -0.04 -0.02 -0.04 2.99 3.04 1va5A1 VAL 24 H -0.04 0.57 0.33 -0.55 8.24 8.55 1va5A1 VAL 24 HA 0.08 0.12 0.97 -0.75 4.13 4.54 1va5A1 VAL 24 HB -0.12 -0.06 -0.02 -0.04 2.12 1.88 1va5A1 VAL 24 HG13 0.03 0.01 -0.34 -0.04 0.97 0.63 1va5A1 VAL 24 HG23 0.09 0.02 -0.30 -0.04 0.95 0.71 1va5A1 GLN 25 H 0.07 0.76 0.30 -0.55 8.47 9.06 1va5A1 GLN 25 HA -0.22 0.29 0.95 -0.75 4.36 4.63 1va5A1 GLN 25 HB2 0.16 -0.02 0.24 -0.04 2.15 2.48 1va5A1 GLN 25 HB3 0.10 0.01 0.06 -0.04 2.02 2.15 1va5A1 GLN 25 HG2 -0.53 0.09 0.04 -0.04 2.40 1.95 1va5A1 GLN 25 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.33 1va5A1 GLN 25 HE21 0.35 -0.05 0.00 -0.04 6.97 7.23 1va5A1 GLN 25 HE22 -0.08 0.10 -0.01 -0.04 7.69 7.65 1va5A1 PHE 26 H -0.06 0.65 0.37 -0.55 8.34 8.75 1va5A1 PHE 26 HA 0.04 0.34 1.09 -0.75 4.62 5.35 1va5A1 PHE 26 HB2 -0.03 -0.01 -0.33 -0.04 3.15 2.74 1va5A1 PHE 26 HB3 -0.03 -0.06 -0.03 -0.04 3.06 2.90 1va5A1 PHE 26 HD2 -0.00 -0.03 -0.15 -0.04 7.28 7.06 1va5A1 PHE 26 HE2 0.01 0.01 -0.15 -0.04 7.38 7.21 1va5A1 PHE 26 HZ 0.02 0.05 -0.12 -0.04 7.32 7.24 1va5A1 GLN 27 H -0.64 0.63 0.29 -0.55 8.47 8.20 1va5A1 GLN 27 HA -0.38 0.29 0.99 -0.75 4.36 4.50 1va5A1 GLN 27 HB2 -0.54 -0.11 -0.08 -0.04 2.15 1.38 1va5A1 GLN 27 HB3 -0.04 -0.04 0.18 -0.04 2.02 2.08 1va5A1 GLN 27 HG2 -0.05 0.28 -0.10 -0.04 2.40 2.49 1va5A1 GLN 27 HG3 -0.12 0.02 -0.04 -0.04 2.39 2.22 1va5A1 GLN 27 HE21 0.26 0.37 -0.07 -0.04 6.97 7.49 1va5A1 GLN 27 HE22 0.16 0.09 -0.15 -0.04 7.69 7.75 1va5A1 GLY 28 H -0.29 0.17 0.14 -0.55 8.43 7.91 1va5A1 GLY 28 HA2 -0.32 0.08 0.50 -0.51 4.01 3.76 1va5A1 GLY 28 HA3 -0.02 0.04 0.35 -0.51 4.01 3.88 1va5A1 GLY 29 H 0.00 -0.01 0.16 -0.55 8.43 8.03 1va5A1 GLY 29 HA2 -0.04 -0.02 0.24 -0.51 4.01 3.68 1va5A1 GLY 29 HA3 -0.05 0.20 0.57 -0.51 4.01 4.23 1va5A1 GLY 30 H 0.01 0.02 0.10 -0.55 8.43 8.01 1va5A1 GLY 30 HA2 -0.02 0.05 0.33 -0.51 4.01 3.87 1va5A1 GLY 30 HA3 -0.01 0.37 0.30 -0.51 4.01 4.16 1va5A1 PRO 31 HA -0.06 0.12 0.56 -0.51 4.44 4.55 1va5A1 PRO 31 HB2 -0.35 0.03 0.12 -0.04 2.28 2.04 1va5A1 PRO 31 HB3 -0.13 0.03 0.19 -0.04 2.02 2.07 1va5A1 PRO 31 HG2 -0.38 0.10 0.15 -0.04 2.03 1.85 1va5A1 PRO 31 HG3 -0.15 0.02 0.13 -0.04 2.03 1.99 1va5A1 PRO 31 HD2 -0.05 0.22 0.30 -0.04 3.68 4.11 1va5A1 PRO 31 HD3 -0.06 0.07 0.21 -0.04 3.65 3.83 1va5A1 HIS 32 H -0.05 0.14 -0.10 -0.55 8.41 7.85 1va5A1 HIS 32 HA 0.05 0.23 0.88 -0.75 4.63 5.05 1va5A1 HIS 32 HB2 0.01 -0.05 0.07 -0.04 3.26 3.25 1va5A1 HIS 32 HB3 0.03 0.15 0.12 -0.04 3.20 3.46 1va5A1 HIS 32 HD2 0.00 -0.02 0.05 -0.04 6.97 6.96 1va5A1 HIS 32 HE1 0.01 -0.08 0.01 -0.04 7.75 7.65 1va5A1 ALA 33 H 0.22 0.26 0.15 -0.55 8.40 8.48 1va5A1 ALA 33 HA 0.09 0.26 1.03 -0.75 4.34 4.97 1va5A1 ALA 33 HB3 0.17 -0.01 -0.24 -0.04 1.41 1.28 1va5A1 VAL 34 H 0.01 0.59 0.24 -0.55 8.24 8.53 1va5A1 VAL 34 HA 0.03 0.19 0.91 -0.75 4.13 4.51 1va5A1 VAL 34 HB -0.28 -0.05 0.14 -0.04 2.12 1.89 1va5A1 VAL 34 HG13 -0.37 -0.02 -0.24 -0.04 0.97 0.30 1va5A1 VAL 34 HG23 -0.10 0.02 -0.14 -0.04 0.95 0.69 1va5A1 TYR 35 H 0.27 0.97 0.35 -0.55 8.29 9.33 1va5A1 TYR 35 HA -0.03 0.11 0.78 -0.75 4.56 4.67 1va5A1 TYR 35 HB2 -0.03 0.05 0.35 -0.04 3.06 3.39 1va5A1 TYR 35 HB3 -0.05 -0.08 0.03 -0.04 2.98 2.84 1va5A1 TYR 35 HD2 0.14 -0.07 -0.18 -0.04 7.15 6.99 1va5A1 TYR 35 HE2 0.11 0.09 -0.08 -0.04 6.85 6.93 1va5A1 LEU 36 H -0.14 0.75 0.31 -0.55 8.37 8.75 1va5A1 LEU 36 HA -0.30 0.20 0.88 -0.75 4.35 4.38 1va5A1 LEU 36 HB2 -0.35 -0.00 0.15 -0.04 1.64 1.40 1va5A1 LEU 36 HB3 -1.01 -0.11 -0.02 -0.04 1.64 0.46 1va5A1 LEU 36 HG -0.53 0.11 -0.20 -0.04 1.64 0.98 1va5A1 LEU 36 HD13 -0.86 -0.03 -0.16 -0.04 0.93 -0.15 1va5A1 LEU 36 HD23 -1.15 0.01 -0.15 -0.04 0.89 -0.43 1va5A1 LEU 37 H -0.03 0.79 0.35 -0.55 8.37 8.93 1va5A1 LEU 37 HA -0.16 0.07 0.62 -0.75 4.35 4.13 1va5A1 LEU 37 HB2 -0.14 -0.09 0.12 -0.04 1.64 1.49 1va5A1 LEU 37 HB3 -0.73 -0.07 0.06 -0.04 1.64 0.86 1va5A1 LEU 37 HG -0.19 0.17 -0.05 -0.04 1.64 1.52 1va5A1 LEU 37 HD13 -0.33 -0.00 -0.14 -0.04 0.93 0.42 1va5A1 LEU 37 HD23 -0.45 0.00 -0.15 -0.04 0.89 0.26 1va5A1 ASP 38 H 0.25 0.16 0.19 -0.55 8.40 8.45 1va5A1 ASP 38 HA 0.20 0.07 0.56 -0.75 4.63 4.69 1va5A1 ASP 38 HB2 0.17 0.17 0.21 -0.04 2.71 3.21 1va5A1 ASP 38 HB3 0.06 0.15 0.08 -0.04 2.70 2.95 1va5A1 GLY 39 H 0.11 0.02 0.12 -0.55 8.43 8.13 1va5A1 GLY 39 HA2 -0.21 0.21 0.69 -0.51 4.01 4.18 1va5A1 GLY 39 HA3 -0.14 -0.00 0.36 -0.51 4.01 3.72 1va5A1 LEU 40 H -0.10 0.11 0.22 -0.55 8.37 8.07 1va5A1 LEU 40 HA -0.25 0.06 0.50 -0.75 4.35 3.92 1va5A1 LEU 40 HB2 -0.10 -0.05 0.22 -0.04 1.64 1.68 1va5A1 LEU 40 HB3 -0.00 0.01 0.17 -0.04 1.64 1.77 1va5A1 LEU 40 HG -0.03 0.05 -0.03 -0.04 1.64 1.60 1va5A1 LEU 40 HD13 -0.11 -0.00 0.06 -0.04 0.93 0.83 1va5A1 LEU 40 HD23 0.04 0.05 -0.06 -0.04 0.89 0.88 1va5A1 ARG 41 H 0.03 0.03 -0.13 -0.55 8.46 7.83 1va5A1 ARG 41 HA 0.01 0.25 0.65 -0.75 4.34 4.50 1va5A1 ARG 41 HB2 0.11 -0.05 0.08 -0.04 1.90 2.00 1va5A1 ARG 41 HB3 0.07 0.07 0.16 -0.04 1.80 2.06 1va5A1 ARG 41 HG2 0.07 0.10 -0.03 -0.04 1.67 1.77 1va5A1 ARG 41 HG3 0.08 -0.14 0.01 -0.04 1.67 1.58 1va5A1 ARG 41 HD2 0.12 -0.03 0.03 -0.04 3.22 3.30 1va5A1 ARG 41 HD3 0.09 0.06 0.03 -0.04 3.22 3.36 1va5A1 ALA 42 H -0.08 0.28 -0.65 -0.55 8.40 7.40 1va5A1 ALA 42 HA 0.02 -0.13 0.36 -0.75 4.34 3.84 1va5A1 ALA 42 HB3 -0.14 0.03 -0.13 -0.04 1.41 1.12 1va5A1 GLN 43 H 0.03 0.08 0.26 -0.55 8.47 8.29 1va5A1 GLN 43 HA 0.03 0.21 0.76 -0.75 4.36 4.61 1va5A1 GLN 43 HB2 0.06 0.06 0.16 -0.04 2.15 2.39 1va5A1 GLN 43 HB3 0.05 -0.11 0.19 -0.04 2.02 2.11 1va5A1 GLN 43 HG2 0.05 0.07 0.04 -0.04 2.40 2.52 1va5A1 GLN 43 HG3 0.05 0.05 0.10 -0.04 2.39 2.55 1va5A1 GLN 43 HE21 0.04 0.02 0.02 -0.04 6.97 7.01 1va5A1 GLN 43 HE22 0.05 0.03 0.03 -0.04 7.69 7.76 1va5A1 ASP 44 H 0.03 0.18 0.16 -0.55 8.40 8.22 1va5A1 ASP 44 HA 0.03 0.15 0.61 -0.75 4.63 4.67 1va5A1 ASP 44 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 1va5A1 ASP 44 HB3 0.01 0.07 0.10 -0.04 2.70 2.84 1va5A1 ASP 45 H -0.01 -0.05 -0.13 -0.55 8.40 7.65 1va5A1 ASP 45 HA -0.21 0.26 0.86 -0.75 4.63 4.79 1va5A1 ASP 45 HB2 -0.52 0.06 -0.02 -0.04 2.71 2.18 1va5A1 ASP 45 HB3 -0.12 0.02 0.02 -0.04 2.70 2.58 1va5A1 TYR 46 H 0.08 0.07 0.02 -0.55 8.29 7.90 1va5A1 TYR 46 HA 0.11 0.23 0.75 -0.75 4.56 4.89 1va5A1 TYR 46 HB2 0.02 -0.06 -0.07 -0.04 3.06 2.91 1va5A1 TYR 46 HB3 0.06 0.03 -0.01 -0.04 2.98 3.03 1va5A1 TYR 46 HD2 0.15 -0.04 -0.07 -0.04 7.15 7.15 1va5A1 TYR 46 HE2 0.10 0.01 -0.06 -0.04 6.85 6.85 1va5A1 ASN 47 H 0.19 0.20 0.09 -0.55 8.53 8.46 1va5A1 ASN 47 HA 0.10 0.08 0.58 -0.75 4.76 4.77 1va5A1 ASN 47 HB2 0.13 0.27 -0.04 -0.04 2.88 3.20 1va5A1 ASN 47 HB3 0.12 -0.09 0.11 -0.04 2.79 2.89 1va5A1 ASN 47 HD21 0.23 0.12 0.09 -0.04 7.03 7.43 1va5A1 ASN 47 HD22 0.15 0.58 0.07 -0.04 7.74 8.50 1va5A1 GLY 48 H 0.05 0.14 0.21 -0.55 8.43 8.28 1va5A1 GLY 48 HA2 -0.30 0.10 0.34 -0.51 4.01 3.64 1va5A1 GLY 48 HA3 -0.24 -0.01 0.33 -0.51 4.01 3.58 1va5A1 TRP 49 H 0.09 0.12 -0.35 -0.55 7.97 7.28 1va5A1 TRP 49 HA -0.37 0.08 0.37 -0.75 4.62 3.95 1va5A1 TRP 49 HB2 -0.18 0.01 -0.04 -0.04 3.23 2.98 1va5A1 TRP 49 HB3 -0.18 0.03 -0.12 -0.04 3.23 2.91 1va5A1 TRP 49 HD1 0.02 0.03 -0.28 -0.04 7.22 6.95 1va5A1 TRP 49 HE1 -0.01 0.41 -0.12 -0.04 10.20 10.43 1va5A1 TRP 49 HE3 0.12 -0.04 -0.09 -0.04 7.59 7.54 1va5A1 TRP 49 HZ2 -0.10 0.01 -0.28 -0.04 7.44 7.02 1va5A1 TRP 49 HZ3 0.19 0.01 -0.29 -0.04 7.13 7.00 1va5A1 TRP 49 HH2 0.07 0.07 -0.19 -0.04 7.19 7.11 1va5A1 ASP 50 H 0.01 0.17 -0.20 -0.55 8.40 7.83 1va5A1 ASP 50 HA -0.03 0.13 0.48 -0.75 4.63 4.46 1va5A1 ASP 50 HB2 0.09 -0.06 0.07 -0.04 2.71 2.77 1va5A1 ASP 50 HB3 0.09 0.01 0.04 -0.04 2.70 2.80 1va5A1 ILE 51 H -0.16 0.24 -0.20 -0.55 8.25 7.58 1va5A1 ILE 51 HA -0.18 0.06 0.36 -0.75 4.18 3.67 1va5A1 ILE 51 HB -0.30 -0.02 0.06 -0.04 1.89 1.59 1va5A1 ILE 51 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.33 1va5A1 ILE 51 HG13 -0.00 0.07 -0.19 -0.04 1.21 1.05 1va5A1 ILE 51 HG23 -0.15 -0.00 -0.14 -0.04 0.93 0.60 1va5A1 ILE 51 HD13 0.04 -0.05 -0.09 -0.04 0.88 0.75 1va5A1 ASN 52 H -0.55 0.40 -0.15 -0.55 8.53 7.68 1va5A1 ASN 52 HA -0.23 0.25 0.88 -0.75 4.76 4.91 1va5A1 ASN 52 HB2 -1.42 0.02 0.05 -0.04 2.88 1.48 1va5A1 ASN 52 HB3 -0.38 -0.07 0.12 -0.04 2.79 2.41 1va5A1 ASN 52 HD21 -0.55 -0.08 0.00 -0.04 7.03 6.35 1va5A1 ASN 52 HD22 -1.90 0.19 0.09 -0.04 7.74 6.07 1va5A1 THR 53 H -0.12 0.41 -0.09 -0.55 8.28 7.93 1va5A1 THR 53 HA 0.07 0.23 0.89 -0.75 4.39 4.82 1va5A1 THR 53 HB 0.23 0.01 0.11 -0.04 4.32 4.63 1va5A1 THR 53 HG23 0.21 -0.01 -0.27 -0.04 1.22 1.12 1va5A1 PRO 54 HA 0.09 0.38 0.70 -0.51 4.44 5.10 1va5A1 PRO 54 HB2 0.13 -0.08 0.08 -0.04 2.28 2.36 1va5A1 PRO 54 HB3 0.19 0.09 0.06 -0.04 2.02 2.31 1va5A1 PRO 54 HG2 0.13 -0.00 -0.07 -0.04 2.03 2.04 1va5A1 PRO 54 HG3 0.22 0.14 -0.16 -0.04 2.03 2.19 1va5A1 PRO 54 HD2 0.13 0.03 0.06 -0.04 3.68 3.86 1va5A1 PRO 54 HD3 0.12 0.11 0.17 -0.04 3.65 4.01 1va5A1 ALA 55 H 0.08 0.22 -0.76 -0.55 8.40 7.40 1va5A1 ALA 55 HA 0.03 0.07 0.22 -0.75 4.34 3.91 1va5A1 ALA 55 HB3 -0.19 0.00 -0.12 -0.04 1.41 1.06 1va5A1 PHE 56 H -0.05 0.13 -0.23 -0.55 8.34 7.64 1va5A1 PHE 56 HA -0.02 0.10 0.28 -0.75 4.62 4.23 1va5A1 PHE 56 HB2 -0.02 -0.02 -0.00 -0.04 3.15 3.06 1va5A1 PHE 56 HB3 -0.04 0.03 -0.14 -0.04 3.06 2.87 1va5A1 PHE 56 HD2 -0.06 0.05 -0.06 -0.04 7.28 7.17 1va5A1 PHE 56 HE2 -0.11 0.04 -0.12 -0.04 7.38 7.15 1va5A1 PHE 56 HZ -0.10 -0.01 -0.25 -0.04 7.32 6.92 1va5A1 GLU 57 H 0.16 0.11 -0.26 -0.55 8.60 8.06 1va5A1 GLU 57 HA 0.09 0.01 0.34 -0.75 4.29 3.98 1va5A1 GLU 57 HB2 0.08 -0.10 0.07 -0.04 2.09 2.10 1va5A1 GLU 57 HB3 0.11 0.15 0.11 -0.04 1.99 2.32 1va5A1 GLU 57 HG2 0.09 0.03 -0.20 -0.04 2.34 2.22 1va5A1 GLU 57 HG3 0.05 -0.02 0.01 -0.04 2.34 2.34 1va5A1 GLU 58 H 0.13 0.56 -0.21 -0.55 8.60 8.54 1va5A1 GLU 58 HA 0.06 0.04 0.39 -0.75 4.29 4.03 1va5A1 GLU 58 HB2 0.18 0.04 -0.01 -0.04 2.09 2.26 1va5A1 GLU 58 HB3 0.10 -0.04 -0.06 -0.04 1.99 1.96 1va5A1 GLU 58 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.29 1va5A1 GLU 58 HG3 0.09 0.03 -0.08 -0.04 2.34 2.35 1va5A1 TYR 59 H 0.26 0.35 -0.32 -0.55 8.29 8.03 1va5A1 TYR 59 HA -0.03 0.19 0.81 -0.75 4.56 4.78 1va5A1 TYR 59 HB2 -0.05 0.02 -0.02 -0.04 3.06 2.97 1va5A1 TYR 59 HB3 -0.05 -0.00 0.03 -0.04 2.98 2.92 1va5A1 TYR 59 HD2 -0.11 -0.00 -0.21 -0.04 7.15 6.78 1va5A1 TYR 59 HE2 -0.19 -0.01 -0.18 -0.04 6.85 6.43 1va5A1 TYR 60 H 0.22 0.29 -0.36 -0.55 8.29 7.90 1va5A1 TYR 60 HA 0.02 -0.01 0.50 -0.75 4.56 4.32 1va5A1 TYR 60 HB2 0.04 0.02 0.09 -0.04 3.06 3.17 1va5A1 TYR 60 HB3 0.02 0.16 0.14 -0.04 2.98 3.26 1va5A1 TYR 60 HD2 -0.01 0.04 -0.01 -0.04 7.15 7.12 1va5A1 TYR 60 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 1va5A1 GLN 61 H -0.31 0.15 0.25 -0.55 8.47 8.02 1va5A1 GLN 61 HA -0.29 -0.02 0.38 -0.75 4.36 3.68 1va5A1 GLN 61 HB2 -0.38 0.26 -0.10 -0.04 2.15 1.89 1va5A1 GLN 61 HB3 -0.25 -0.02 0.23 -0.04 2.02 1.94 1va5A1 GLN 61 HG2 -0.45 -0.01 0.06 -0.04 2.40 1.96 1va5A1 GLN 61 HG3 -1.58 -0.06 -0.10 -0.04 2.39 0.60 1va5A1 GLN 61 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 1va5A1 GLN 61 HE22 -0.19 -0.01 -0.01 -0.04 7.69 7.44 1va5A1 SER 62 H -0.09 0.31 -0.10 -0.55 8.46 8.03 1va5A1 SER 62 HA -0.13 0.15 0.59 -0.75 4.49 4.34 1va5A1 SER 62 HB2 -0.20 -0.06 0.05 -0.04 3.95 3.70 1va5A1 SER 62 HB3 -0.19 0.03 -0.10 -0.04 3.93 3.63 1va5A1 GLY 63 H -0.08 0.02 -0.08 -0.55 8.43 7.74 1va5A1 GLY 63 HA2 -0.05 0.10 0.36 -0.51 4.01 3.91 1va5A1 GLY 63 HA3 -0.05 0.11 0.63 -0.51 4.01 4.19 1va5A1 LEU 64 H -0.01 0.02 -0.21 -0.55 8.37 7.61 1va5A1 LEU 64 HA 0.04 0.28 0.79 -0.75 4.35 4.70 1va5A1 LEU 64 HB2 0.10 -0.07 -0.12 -0.04 1.64 1.50 1va5A1 LEU 64 HB3 0.06 0.04 -0.11 -0.04 1.64 1.58 1va5A1 LEU 64 HG -0.01 0.05 -0.55 -0.04 1.64 1.08 1va5A1 LEU 64 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.68 1va5A1 LEU 64 HD23 0.03 0.02 -0.23 -0.04 0.89 0.67 1va5A1 SER 65 H 0.04 0.70 0.20 -0.55 8.46 8.86 1va5A1 SER 65 HA -0.11 0.17 0.49 -0.75 4.49 4.29 1va5A1 SER 65 HB2 0.10 0.03 -0.12 -0.04 3.95 3.92 1va5A1 SER 65 HB3 -0.06 -0.05 -0.04 -0.04 3.93 3.73 1va5A1 VAL 66 H -0.28 0.68 0.31 -0.55 8.24 8.41 1va5A1 VAL 66 HA -0.10 0.20 1.02 -0.75 4.13 4.50 1va5A1 VAL 66 HB 0.15 -0.08 0.10 -0.04 2.12 2.25 1va5A1 VAL 66 HG13 -0.31 -0.03 -0.23 -0.04 0.97 0.35 1va5A1 VAL 66 HG23 -0.06 0.04 -0.25 -0.04 0.95 0.64 1va5A1 ILE 67 H -0.08 0.73 0.28 -0.55 8.25 8.63 1va5A1 ILE 67 HA 0.15 0.21 1.04 -0.75 4.18 4.83 1va5A1 ILE 67 HB -0.34 -0.01 0.09 -0.04 1.89 1.59 1va5A1 ILE 67 HG12 0.26 0.01 -0.21 -0.04 1.49 1.51 1va5A1 ILE 67 HG13 0.06 -0.06 -0.38 -0.04 1.21 0.78 1va5A1 ILE 67 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.52 1va5A1 ILE 67 HD13 -0.41 0.02 -0.20 -0.04 0.88 0.25 1va5A1 MET 68 H 0.11 0.81 0.24 -0.55 8.47 9.08 1va5A1 MET 68 HA 0.01 0.33 1.06 -0.75 4.52 5.16 1va5A1 MET 68 HB2 0.15 0.02 0.18 -0.04 2.15 2.46 1va5A1 MET 68 HB3 0.09 -0.12 0.10 -0.04 2.03 2.06 1va5A1 MET 68 HG2 -0.13 0.10 -0.01 -0.04 2.63 2.55 1va5A1 MET 68 HG3 -0.31 0.05 -0.28 -0.04 2.56 1.97 1va5A1 MET 68 HE3 -1.10 0.03 -0.20 -0.04 2.10 0.78 1va5A1 PRO 69 HA 0.22 0.10 0.64 -0.51 4.44 4.89 1va5A1 PRO 69 HB2 0.69 0.03 -0.07 -0.04 2.28 2.90 1va5A1 PRO 69 HB3 0.45 0.04 0.01 -0.04 2.02 2.48 1va5A1 PRO 69 HG2 0.18 -0.08 0.06 -0.04 2.03 2.15 1va5A1 PRO 69 HG3 0.21 0.04 -0.04 -0.04 2.03 2.21 1va5A1 PRO 69 HD2 0.06 0.34 0.18 -0.04 3.68 4.21 1va5A1 PRO 69 HD3 0.06 0.13 -0.13 -0.04 3.65 3.66 1va5A1 VAL 70 H 0.22 0.70 0.33 -0.55 8.24 8.95 1va5A1 VAL 70 HA 0.12 0.05 0.91 -0.75 4.13 4.46 1va5A1 VAL 70 HB 0.08 0.05 -0.02 -0.04 2.12 2.20 1va5A1 VAL 70 HG13 0.04 0.02 -0.53 -0.04 0.97 0.45 1va5A1 VAL 70 HG23 0.10 -0.02 -0.24 -0.04 0.95 0.75 1va5A1 GLY 71 H 0.04 0.14 0.07 -0.55 8.43 8.13 1va5A1 GLY 71 HA2 0.04 0.04 0.05 -0.51 4.01 3.62 1va5A1 GLY 71 HA3 0.18 0.17 0.76 -0.51 4.01 4.61 1va5A1 GLY 72 H 0.12 0.14 0.09 -0.55 8.43 8.23 1va5A1 GLY 72 HA2 -0.34 0.05 0.28 -0.51 4.01 3.49 1va5A1 GLY 72 HA3 -1.27 0.08 0.49 -0.51 4.01 2.80 1va5A1 GLN 73 H -0.11 0.04 -0.03 -0.55 8.47 7.83 1va5A1 GLN 73 HA -0.23 -0.02 0.40 -0.75 4.36 3.75 1va5A1 GLN 73 HB2 -0.02 0.15 0.12 -0.04 2.15 2.37 1va5A1 GLN 73 HB3 -0.04 -0.05 0.10 -0.04 2.02 1.98 1va5A1 GLN 73 HG2 -0.04 0.17 -0.08 -0.04 2.40 2.40 1va5A1 GLN 73 HG3 -0.02 -0.10 0.12 -0.04 2.39 2.35 1va5A1 GLN 73 HE21 0.10 -0.05 -0.19 -0.04 6.97 6.80 1va5A1 GLN 73 HE22 0.08 -0.07 -0.17 -0.04 7.69 7.49 1va5A1 SER 74 H -0.26 0.50 0.45 -0.55 8.46 8.60 1va5A1 SER 74 HA -0.20 -0.13 0.45 -0.75 4.49 3.86 1va5A1 SER 74 HB2 -0.41 0.14 -0.10 -0.04 3.95 3.54 1va5A1 SER 74 HB3 0.11 -0.11 0.24 -0.04 3.93 4.12 1va5A1 SER 75 H -0.58 0.45 -0.23 -0.55 8.46 7.55 1va5A1 SER 75 HA 0.14 0.19 0.57 -0.75 4.49 4.63 1va5A1 SER 75 HB2 -1.01 -0.07 0.08 -0.04 3.95 2.91 1va5A1 SER 75 HB3 -1.58 0.07 -0.03 -0.04 3.93 2.36 1va5A1 PHE 76 H -0.44 0.08 -0.13 -0.55 8.34 7.29 1va5A1 PHE 76 HA -0.09 -0.01 0.14 -0.75 4.62 3.91 1va5A1 PHE 76 HB2 -0.37 0.20 -0.28 -0.04 3.15 2.65 1va5A1 PHE 76 HB3 -0.04 0.04 0.11 -0.04 3.06 3.13 1va5A1 PHE 76 HD2 -0.08 0.10 -0.16 -0.04 7.28 7.09 1va5A1 PHE 76 HE2 -0.02 0.01 0.02 -0.04 7.38 7.35 1va5A1 PHE 76 HZ -0.07 -0.05 0.03 -0.04 7.32 7.20 1va5A1 TYR 77 H -0.59 -0.04 -0.63 -0.55 8.29 6.49 1va5A1 TYR 77 HA -0.05 -0.05 0.13 -0.75 4.56 3.84 1va5A1 TYR 77 HB2 0.04 0.12 -0.24 -0.04 3.06 2.93 1va5A1 TYR 77 HB3 0.14 0.05 0.05 -0.04 2.98 3.18 1va5A1 TYR 77 HD2 -0.09 -0.01 -0.16 -0.04 7.15 6.85 1va5A1 TYR 77 HE2 -0.45 0.13 -0.05 -0.04 6.85 6.43 1va5A1 THR 78 H 0.28 0.33 -0.32 -0.55 8.28 8.03 1va5A1 THR 78 HA 0.34 0.20 0.78 -0.75 4.39 4.96 1va5A1 THR 78 HB 0.47 0.13 -0.21 -0.04 4.32 4.67 1va5A1 THR 78 HG23 -0.04 0.07 -0.31 -0.04 1.22 0.90 1va5A1 ASP 79 H 0.27 0.27 0.07 -0.55 8.40 8.45 1va5A1 ASP 79 HA 0.33 -0.00 0.77 -0.75 4.63 4.97 1va5A1 ASP 79 HB2 0.15 0.04 0.15 -0.04 2.71 3.01 1va5A1 ASP 79 HB3 0.16 0.20 0.02 -0.04 2.70 3.03 1va5A1 TRP 80 H 0.58 0.51 0.19 -0.55 7.97 8.70 1va5A1 TRP 80 HA -0.01 0.17 0.61 -0.75 4.62 4.64 1va5A1 TRP 80 HB2 0.12 -0.05 0.13 -0.04 3.23 3.40 1va5A1 TRP 80 HB3 0.07 0.14 0.08 -0.04 3.23 3.48 1va5A1 TRP 80 HD1 0.08 0.05 -0.25 -0.04 7.22 7.06 1va5A1 TRP 80 HE1 -0.15 0.26 0.13 -0.04 10.20 10.39 1va5A1 TRP 80 HE3 0.05 0.26 -0.26 -0.04 7.59 7.60 1va5A1 TRP 80 HZ2 -0.05 0.34 0.06 -0.04 7.44 7.75 1va5A1 TRP 80 HZ3 0.10 -0.14 0.01 -0.04 7.13 7.06 1va5A1 TRP 80 HH2 0.22 -0.09 -0.12 -0.04 7.19 7.16 1va5A1 TYR 81 H 0.18 0.44 0.42 -0.55 8.29 8.79 1va5A1 TYR 81 HA 0.14 0.02 0.50 -0.75 4.56 4.47 1va5A1 TYR 81 HB2 0.10 0.19 0.11 -0.04 3.06 3.41 1va5A1 TYR 81 HB3 0.10 -0.09 -0.01 -0.04 2.98 2.93 1va5A1 TYR 81 HD2 0.08 -0.03 -0.17 -0.04 7.15 6.99 1va5A1 TYR 81 HE2 0.08 0.03 -0.17 -0.04 6.85 6.74 1va5A1 GLN 82 H 0.39 0.41 0.08 -0.55 8.47 8.80 1va5A1 GLN 82 HA 0.17 0.11 0.48 -0.75 4.36 4.36 1va5A1 GLN 82 HB2 0.11 -0.01 0.12 -0.04 2.15 2.32 1va5A1 GLN 82 HB3 0.16 0.05 -0.32 -0.04 2.02 1.87 1va5A1 GLN 82 HG2 0.22 -0.06 -0.02 -0.04 2.40 2.50 1va5A1 GLN 82 HG3 0.14 0.33 -0.18 -0.04 2.39 2.64 1va5A1 GLN 82 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.89 1va5A1 GLN 82 HE22 0.11 0.02 -0.08 -0.04 7.69 7.70 1va5A1 PRO 83 HA -0.17 0.08 0.43 -0.51 4.44 4.27 1va5A1 PRO 83 HB2 -0.03 -0.01 -0.11 -0.04 2.28 2.09 1va5A1 PRO 83 HB3 -0.13 0.14 -0.09 -0.04 2.02 1.90 1va5A1 PRO 83 HG2 0.00 0.07 -0.11 -0.04 2.03 1.95 1va5A1 PRO 83 HG3 -0.03 -0.06 -0.42 -0.04 2.03 1.48 1va5A1 PRO 83 HD2 0.06 0.10 0.11 -0.04 3.68 3.90 1va5A1 PRO 83 HD3 0.07 0.15 0.10 -0.04 3.65 3.93 1va5A1 SER 84 H -0.23 0.11 0.19 -0.55 8.46 7.99 1va5A1 SER 84 HA 0.30 0.05 0.48 -0.75 4.49 4.57 1va5A1 SER 84 HB2 -0.03 0.09 0.18 -0.04 3.95 4.14 1va5A1 SER 84 HB3 -0.22 -0.07 0.23 -0.04 3.93 3.82 1va5A1 GLN 85 H 0.12 0.16 0.22 -0.55 8.47 8.42 1va5A1 GLN 85 HA 0.01 0.09 0.53 -0.75 4.36 4.24 1va5A1 GLN 85 HB2 0.06 -0.08 0.24 -0.04 2.15 2.33 1va5A1 GLN 85 HB3 0.03 0.02 0.09 -0.04 2.02 2.13 1va5A1 GLN 85 HG2 0.08 0.13 0.08 -0.04 2.40 2.65 1va5A1 GLN 85 HG3 0.05 -0.02 0.02 -0.04 2.39 2.41 1va5A1 GLN 85 HE21 0.02 -0.02 -0.12 -0.04 6.97 6.81 1va5A1 GLN 85 HE22 0.06 0.36 -0.12 -0.04 7.69 7.94 1va5A1 SER 86 H -0.04 0.16 0.16 -0.55 8.46 8.20 1va5A1 SER 86 HA -0.01 0.05 0.41 -0.75 4.49 4.18 1va5A1 SER 86 HB2 -0.01 0.05 0.02 -0.04 3.95 3.96 1va5A1 SER 86 HB3 0.02 0.18 0.11 -0.04 3.93 4.20 1va5A1 ASN 87 H -0.15 0.14 0.09 -0.55 8.53 8.07 1va5A1 ASN 87 HA -0.10 0.24 0.91 -0.75 4.76 5.06 1va5A1 ASN 87 HB2 -0.22 -0.00 0.20 -0.04 2.88 2.82 1va5A1 ASN 87 HB3 -0.22 0.14 0.08 -0.04 2.79 2.75 1va5A1 ASN 87 HD21 -2.07 -0.14 -0.07 -0.04 7.03 4.71 1va5A1 ASN 87 HD22 -0.96 0.54 -0.05 -0.04 7.74 7.23 1va5A1 GLY 88 H -0.08 0.01 -0.14 -0.55 8.43 7.67 1va5A1 GLY 88 HA2 -0.06 0.03 0.25 -0.51 4.01 3.73 1va5A1 GLY 88 HA3 -0.06 0.10 0.39 -0.51 4.01 3.93 1va5A1 GLN 89 H -0.18 0.03 -0.13 -0.55 8.47 7.64 1va5A1 GLN 89 HA -0.15 0.05 0.44 -0.75 4.36 3.94 1va5A1 GLN 89 HB2 -0.36 0.03 0.15 -0.04 2.15 1.92 1va5A1 GLN 89 HB3 -0.28 -0.10 0.23 -0.04 2.02 1.83 1va5A1 GLN 89 HG2 -0.63 0.03 0.03 -0.04 2.40 1.78 1va5A1 GLN 89 HG3 -0.64 0.01 0.07 -0.04 2.39 1.79 1va5A1 GLN 89 HE21 -2.74 -0.04 0.02 -0.04 6.97 4.16 1va5A1 GLN 89 HE22 -1.49 0.01 -0.02 -0.04 7.69 6.15 1va5A1 ASN 90 H 0.01 0.12 0.20 -0.55 8.53 8.31 1va5A1 ASN 90 HA -0.01 0.20 0.78 -0.75 4.76 4.97 1va5A1 ASN 90 HB2 0.03 -0.01 0.21 -0.04 2.88 3.07 1va5A1 ASN 90 HB3 0.01 0.07 0.10 -0.04 2.79 2.93 1va5A1 ASN 90 HD21 0.02 -0.01 0.03 -0.04 7.03 7.02 1va5A1 ASN 90 HD22 0.01 -0.00 0.06 -0.04 7.74 7.77 1va5A1 TYR 91 H -0.22 0.18 -0.30 -0.55 8.29 7.40 1va5A1 TYR 91 HA -0.04 0.14 0.47 -0.75 4.56 4.37 1va5A1 TYR 91 HB2 -0.06 0.11 0.09 -0.04 3.06 3.16 1va5A1 TYR 91 HB3 -0.06 0.11 -0.25 -0.04 2.98 2.73 1va5A1 TYR 91 HD2 -0.09 0.04 -0.22 -0.04 7.15 6.84 1va5A1 TYR 91 HE2 -0.05 -0.06 -0.12 -0.04 6.85 6.59 1va5A1 THR 92 H 0.10 0.25 0.07 -0.55 8.28 8.16 1va5A1 THR 92 HA -0.20 0.08 0.71 -0.75 4.39 4.22 1va5A1 THR 92 HB 0.10 0.04 -0.00 -0.04 4.32 4.41 1va5A1 THR 92 HG23 0.18 0.07 -0.37 -0.04 1.22 1.07 1va5A1 TYR 93 H -0.37 0.14 0.08 -0.55 8.29 7.60 1va5A1 TYR 93 HA -0.02 0.02 0.39 -0.75 4.56 4.20 1va5A1 TYR 93 HB2 -1.16 0.02 0.19 -0.04 3.06 2.07 1va5A1 TYR 93 HB3 -0.04 0.00 0.04 -0.04 2.98 2.93 1va5A1 TYR 93 HD2 -1.28 0.01 0.01 -0.04 7.15 5.85 1va5A1 TYR 93 HE2 -0.42 0.05 -0.06 -0.04 6.85 6.38 1va5A1 LYS 94 H 0.10 0.14 0.02 -0.55 8.42 8.12 1va5A1 LYS 94 HA 0.23 0.14 0.77 -0.75 4.32 4.71 1va5A1 LYS 94 HB2 0.05 -0.06 -0.03 -0.04 1.87 1.79 1va5A1 LYS 94 HB3 0.11 -0.11 0.12 -0.04 1.79 1.87 1va5A1 LYS 94 HG2 0.13 0.22 -0.52 -0.04 1.46 1.25 1va5A1 LYS 94 HG3 0.10 0.06 -0.12 -0.04 1.46 1.45 1va5A1 LYS 94 HD2 0.14 -0.11 0.00 -0.04 1.69 1.68 1va5A1 LYS 94 HD3 0.20 0.11 0.09 -0.04 1.68 2.03 1va5A1 LYS 94 HE2 0.14 -0.02 -0.16 -0.04 2.99 2.91 1va5A1 LYS 94 HE3 0.11 -0.05 -0.05 -0.04 2.99 2.97 1va5A1 TRP 95 H 0.45 0.45 -0.18 -0.55 7.97 8.14 1va5A1 TRP 95 HA 0.21 0.05 0.40 -0.75 4.62 4.53 1va5A1 TRP 95 HB2 0.06 0.10 -0.15 -0.04 3.23 3.20 1va5A1 TRP 95 HB3 0.25 0.08 -0.16 -0.04 3.23 3.36 1va5A1 TRP 95 HD1 -0.43 0.01 -0.01 -0.04 7.22 6.75 1va5A1 TRP 95 HE1 -0.20 -0.01 -0.04 -0.04 10.20 9.90 1va5A1 TRP 95 HE3 0.46 0.01 -0.05 -0.04 7.59 7.96 1va5A1 TRP 95 HZ2 -0.11 -0.05 -0.23 -0.04 7.44 7.01 1va5A1 TRP 95 HZ3 0.33 0.02 -0.13 -0.04 7.13 7.31 1va5A1 TRP 95 HH2 -0.03 0.17 -0.27 -0.04 7.19 7.01 1va5A1 GLU 96 H 0.33 0.07 -0.59 -0.55 8.60 7.86 1va5A1 GLU 96 HA 0.24 0.23 0.43 -0.75 4.29 4.44 1va5A1 GLU 96 HB2 0.24 0.07 0.08 -0.04 2.09 2.44 1va5A1 GLU 96 HB3 0.20 -0.09 -0.02 -0.04 1.99 2.04 1va5A1 GLU 96 HG2 0.13 -0.01 -0.26 -0.04 2.34 2.17 1va5A1 GLU 96 HG3 0.12 0.07 -0.01 -0.04 2.34 2.48 1va5A1 THR 97 H 0.17 0.05 -0.30 -0.55 8.28 7.65 1va5A1 THR 97 HA 0.08 0.14 0.35 -0.75 4.39 4.20 1va5A1 THR 97 HB 0.11 0.10 0.08 -0.04 4.32 4.56 1va5A1 THR 97 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.16 1va5A1 PHE 98 H 0.19 0.37 -0.24 -0.55 8.34 8.11 1va5A1 PHE 98 HA -0.06 -0.08 0.46 -0.75 4.62 4.19 1va5A1 PHE 98 HB2 -0.31 -0.02 0.07 -0.04 3.15 2.84 1va5A1 PHE 98 HB3 -0.21 0.08 0.11 -0.04 3.06 3.00 1va5A1 PHE 98 HD2 -0.13 -0.02 -0.07 -0.04 7.28 7.03 1va5A1 PHE 98 HE2 -0.08 0.08 -0.16 -0.04 7.38 7.18 1va5A1 PHE 98 HZ -0.19 0.05 -0.11 -0.04 7.32 7.04 1va5A1 LEU 99 H 0.26 0.57 -0.15 -0.55 8.37 8.50 1va5A1 LEU 99 HA -0.03 0.00 0.41 -0.75 4.35 3.98 1va5A1 LEU 99 HB2 0.22 0.10 0.10 -0.04 1.64 2.02 1va5A1 LEU 99 HB3 0.28 0.02 -0.00 -0.04 1.64 1.90 1va5A1 LEU 99 HG 0.72 0.05 0.06 -0.04 1.64 2.42 1va5A1 LEU 99 HD13 0.22 -0.00 -0.06 -0.04 0.93 1.05 1va5A1 LEU 99 HD23 0.45 -0.02 -0.06 -0.04 0.89 1.22 1va5A1 THR 100 H -0.02 0.36 -0.27 -0.55 8.28 7.80 1va5A1 THR 100 HA -0.10 0.26 0.90 -0.75 4.39 4.69 1va5A1 THR 100 HB -0.50 -0.00 0.09 -0.04 4.32 3.87 1va5A1 THR 100 HG23 -0.75 0.01 -0.06 -0.04 1.22 0.38 1va5A1 ARG 101 H -0.05 0.20 -0.15 -0.55 8.46 7.91 1va5A1 ARG 101 HA -0.01 0.25 0.97 -0.75 4.34 4.80 1va5A1 ARG 101 HB2 0.02 0.04 0.18 -0.04 1.90 2.10 1va5A1 ARG 101 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1va5A1 ARG 101 HG2 0.05 0.07 -0.04 -0.04 1.67 1.71 1va5A1 ARG 101 HG3 0.03 -0.03 -0.43 -0.04 1.67 1.20 1va5A1 ARG 101 HD2 0.09 0.02 -0.05 -0.04 3.22 3.25 1va5A1 ARG 101 HD3 0.07 -0.08 -0.01 -0.04 3.22 3.16 1va5A1 GLU 102 H -0.05 0.27 0.25 -0.55 8.60 8.52 1va5A1 GLU 102 HA 0.00 0.06 0.46 -0.75 4.29 4.06 1va5A1 GLU 102 HB2 -0.05 0.00 0.23 -0.04 2.09 2.23 1va5A1 GLU 102 HB3 0.06 0.10 0.14 -0.04 1.99 2.25 1va5A1 GLU 102 HG2 0.05 0.02 0.06 -0.04 2.34 2.42 1va5A1 GLU 102 HG3 0.04 0.13 0.06 -0.04 2.34 2.52 1va5A1 MET 103 H -0.57 0.78 0.16 -0.55 8.47 8.29 1va5A1 MET 103 HA -0.29 0.00 0.41 -0.75 4.52 3.89 1va5A1 MET 103 HB2 -1.68 -0.07 -0.01 -0.04 2.15 0.34 1va5A1 MET 103 HB3 -0.44 0.17 0.04 -0.04 2.03 1.76 1va5A1 MET 103 HG2 -0.20 0.00 -0.26 -0.04 2.63 2.13 1va5A1 MET 103 HG3 -0.29 -0.06 -0.06 -0.04 2.56 2.10 1va5A1 MET 103 HE3 -0.21 0.03 -0.10 -0.04 2.10 1.78 1va5A1 PRO 104 HA 0.03 0.05 0.35 -0.51 4.44 4.35 1va5A1 PRO 104 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 1va5A1 PRO 104 HB3 0.08 0.11 0.01 -0.04 2.02 2.18 1va5A1 PRO 104 HG2 -0.03 0.12 -0.31 -0.04 2.03 1.78 1va5A1 PRO 104 HG3 -0.03 0.16 -0.39 -0.04 2.03 1.73 1va5A1 PRO 104 HD2 -0.15 -0.11 -0.43 -0.04 3.68 2.94 1va5A1 PRO 104 HD3 -0.03 0.33 -0.08 -0.04 3.65 3.83 1va5A1 ALA 105 H -0.00 0.40 -0.41 -0.55 8.40 7.84 1va5A1 ALA 105 HA 0.00 0.05 0.44 -0.75 4.34 4.07 1va5A1 ALA 105 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1va5A1 TRP 106 H 0.18 0.43 -0.17 -0.55 7.97 7.86 1va5A1 TRP 106 HA -0.06 -0.01 0.43 -0.75 4.62 4.23 1va5A1 TRP 106 HB2 -0.07 0.13 0.18 -0.04 3.23 3.42 1va5A1 TRP 106 HB3 -0.11 0.08 0.14 -0.04 3.23 3.31 1va5A1 TRP 106 HD1 -0.02 0.00 0.06 -0.04 7.22 7.22 1va5A1 TRP 106 HE1 -0.02 0.00 0.07 -0.04 10.20 10.22 1va5A1 TRP 106 HE3 -0.16 0.08 -0.53 -0.04 7.59 6.94 1va5A1 TRP 106 HZ2 -0.03 0.01 -0.00 -0.04 7.44 7.38 1va5A1 TRP 106 HZ3 -0.20 0.01 -0.15 -0.04 7.13 6.75 1va5A1 TRP 106 HH2 -0.06 -0.01 -0.06 -0.04 7.19 7.02 1va5A1 LEU 107 H 0.20 0.62 -0.07 -0.55 8.37 8.57 1va5A1 LEU 107 HA 0.15 -0.03 0.36 -0.75 4.35 4.08 1va5A1 LEU 107 HB2 0.02 0.16 0.00 -0.04 1.64 1.78 1va5A1 LEU 107 HB3 -0.05 -0.05 -0.06 -0.04 1.64 1.44 1va5A1 LEU 107 HG 0.06 0.05 -0.04 -0.04 1.64 1.67 1va5A1 LEU 107 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.59 1va5A1 LEU 107 HD23 -0.26 -0.02 -0.12 -0.04 0.89 0.44 1va5A1 GLN 108 H 0.00 0.49 -0.33 -0.55 8.47 8.08 1va5A1 GLN 108 HA -0.03 0.09 0.51 -0.75 4.36 4.17 1va5A1 GLN 108 HB2 -0.01 0.17 0.13 -0.04 2.15 2.41 1va5A1 GLN 108 HB3 -0.03 -0.00 0.21 -0.04 2.02 2.16 1va5A1 GLN 108 HG2 -0.04 -0.05 -0.31 -0.04 2.40 1.96 1va5A1 GLN 108 HG3 -0.03 -0.01 -0.07 -0.04 2.39 2.25 1va5A1 GLN 108 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 1va5A1 GLN 108 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1va5A1 ALA 109 H -0.10 0.59 0.01 -0.55 8.40 8.34 1va5A1 ALA 109 HA -0.11 0.02 0.39 -0.75 4.34 3.88 1va5A1 ALA 109 HB3 -0.19 -0.01 0.13 -0.04 1.41 1.29 1va5A1 ASN 110 H -0.37 0.52 -0.11 -0.55 8.53 8.02 1va5A1 ASN 110 HA -0.28 0.15 0.74 -0.75 4.76 4.62 1va5A1 ASN 110 HB2 -0.93 0.08 0.05 -0.04 2.88 2.05 1va5A1 ASN 110 HB3 -0.54 -0.07 0.05 -0.04 2.79 2.19 1va5A1 ASN 110 HD21 -1.37 -0.08 0.03 -0.04 7.03 5.56 1va5A1 ASN 110 HD22 -2.52 0.14 0.06 -0.04 7.74 5.39 1va5A1 LYS 111 H -0.14 0.35 -0.14 -0.55 8.42 7.93 1va5A1 LYS 111 HA -0.06 0.19 0.98 -0.75 4.32 4.68 1va5A1 LYS 111 HB2 -0.13 0.09 0.06 -0.04 1.87 1.84 1va5A1 LYS 111 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 1va5A1 LYS 111 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1va5A1 LYS 111 HG3 -0.10 -0.02 -0.60 -0.04 1.46 0.70 1va5A1 LYS 111 HD2 0.03 -0.03 -0.14 -0.04 1.69 1.51 1va5A1 LYS 111 HD3 -0.67 0.00 -0.09 -0.04 1.68 0.88 1va5A1 LYS 111 HE2 -0.09 -0.06 -0.11 -0.04 2.99 2.70 1va5A1 LYS 111 HE3 0.13 -0.02 -0.08 -0.04 2.99 2.98 1va5A1 GLY 112 H -0.07 0.41 0.10 -0.55 8.43 8.32 1va5A1 GLY 112 HA2 -0.04 0.07 0.34 -0.51 4.01 3.88 1va5A1 GLY 112 HA3 -0.02 0.02 0.53 -0.51 4.01 4.03 1va5A1 VAL 113 H -0.01 0.26 -0.20 -0.55 8.24 7.74 1va5A1 VAL 113 HA 0.03 0.14 0.59 -0.75 4.13 4.14 1va5A1 VAL 113 HB 0.03 -0.13 -0.20 -0.04 2.12 1.77 1va5A1 VAL 113 HG13 0.12 0.05 -0.23 -0.04 0.97 0.86 1va5A1 VAL 113 HG23 0.13 -0.02 -0.15 -0.04 0.95 0.87 1va5A1 SER 114 H -0.04 0.63 0.36 -0.55 8.46 8.86 1va5A1 SER 114 HA -0.01 0.02 0.47 -0.75 4.49 4.22 1va5A1 SER 114 HB2 -0.10 -0.06 0.13 -0.04 3.95 3.88 1va5A1 SER 114 HB3 -0.05 0.16 0.15 -0.04 3.93 4.15 1va5A1 PRO 115 HA 0.02 0.08 0.47 -0.51 4.44 4.49 1va5A1 PRO 115 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 1va5A1 PRO 115 HB3 0.00 -0.00 -0.00 -0.04 2.02 1.98 1va5A1 PRO 115 HG2 0.00 0.01 0.00 -0.04 2.03 2.01 1va5A1 PRO 115 HG3 -0.00 -0.02 0.03 -0.04 2.03 2.00 1va5A1 PRO 115 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 1va5A1 PRO 115 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1va5A1 THR 116 H 0.04 0.05 -0.38 -0.55 8.28 7.44 1va5A1 THR 116 HA -0.08 0.20 0.97 -0.75 4.39 4.72 1va5A1 THR 116 HB 0.00 0.16 0.07 -0.04 4.32 4.51 1va5A1 THR 116 HG23 -0.01 -0.05 -0.25 -0.04 1.22 0.87 1va5A1 GLY 117 H -0.05 0.59 0.32 -0.55 8.43 8.74 1va5A1 GLY 117 HA2 -0.09 0.04 0.39 -0.51 4.01 3.84 1va5A1 GLY 117 HA3 -0.20 0.00 0.52 -0.51 4.01 3.83 1va5A1 ASN 118 H -0.09 0.55 0.13 -0.55 8.53 8.58 1va5A1 ASN 118 HA 0.07 0.13 0.95 -0.75 4.76 5.16 1va5A1 ASN 118 HB2 -0.23 0.11 0.02 -0.04 2.88 2.75 1va5A1 ASN 118 HB3 0.20 -0.01 0.18 -0.04 2.79 3.11 1va5A1 ASN 118 HD21 0.06 0.36 -0.26 -0.04 7.03 7.15 1va5A1 ASN 118 HD22 -0.21 0.07 -0.21 -0.04 7.74 7.35 1va5A1 ALA 119 H 0.15 0.56 0.39 -0.55 8.40 8.95 1va5A1 ALA 119 HA 0.21 0.37 1.04 -0.75 4.34 5.21 1va5A1 ALA 119 HB3 -0.10 -0.03 -0.06 -0.04 1.41 1.18 1va5A1 ALA 120 H -0.02 0.64 0.33 -0.55 8.40 8.80 1va5A1 ALA 120 HA -0.24 0.11 0.96 -0.75 4.34 4.42 1va5A1 ALA 120 HB3 -0.93 0.01 0.13 -0.04 1.41 0.57 1va5A1 VAL 121 H -0.13 0.82 0.35 -0.55 8.24 8.73 1va5A1 VAL 121 HA -0.07 0.17 1.10 -0.75 4.13 4.57 1va5A1 VAL 121 HB -0.29 0.01 0.06 -0.04 2.12 1.86 1va5A1 VAL 121 HG13 -0.16 -0.03 -0.19 -0.04 0.97 0.56 1va5A1 VAL 121 HG23 -0.19 0.01 -0.27 -0.04 0.95 0.45 1va5A1 GLY 122 H -0.04 0.65 0.30 -0.55 8.43 8.79 1va5A1 GLY 122 HA2 0.03 0.23 0.86 -0.51 4.01 4.62 1va5A1 GLY 122 HA3 -0.08 0.15 -0.01 -0.51 4.01 3.56 1va5A1 LEU 123 H -0.22 0.30 -0.03 -0.55 8.37 7.87 1va5A1 LEU 123 HA -0.50 0.26 0.82 -0.75 4.35 4.17 1va5A1 LEU 123 HB2 -2.21 0.04 0.03 -0.04 1.64 -0.54 1va5A1 LEU 123 HB3 -0.65 0.09 -0.21 -0.04 1.64 0.83 1va5A1 LEU 123 HG -1.81 0.01 -0.15 -0.04 1.64 -0.35 1va5A1 LEU 123 HD13 -0.29 -0.03 -0.12 -0.04 0.93 0.46 1va5A1 LEU 123 HD23 -1.84 -0.06 -0.32 -0.04 0.89 -1.37 1va5A1 SER 124 H -0.66 0.67 0.09 -0.55 8.46 8.02 1va5A1 SER 124 HA -0.07 0.36 0.38 -0.75 4.49 4.41 1va5A1 SER 124 HB2 -0.77 0.06 -0.04 -0.04 3.95 3.16 1va5A1 SER 124 HB3 -0.40 -0.03 0.09 -0.04 3.93 3.55 1va5A1 MET 125 H -0.05 -0.01 0.29 -0.55 8.47 8.15 1va5A1 MET 125 HA -0.06 0.07 0.40 -0.75 4.52 4.17 1va5A1 MET 125 HB2 -0.38 -0.04 0.19 -0.04 2.15 1.88 1va5A1 MET 125 HB3 -0.31 -0.03 0.07 -0.04 2.03 1.71 1va5A1 MET 125 HG2 -0.81 0.07 -0.36 -0.04 2.63 1.49 1va5A1 MET 125 HG3 -2.42 0.07 0.01 -0.04 2.56 0.18 1va5A1 MET 125 HE3 -0.44 0.07 -0.18 -0.04 2.10 1.50 1va5A1 SER 126 H -0.16 0.39 -0.12 -0.55 8.46 8.02 1va5A1 SER 126 HA 0.03 0.11 0.50 -0.75 4.49 4.39 1va5A1 SER 126 HB2 -0.06 0.01 0.05 -0.04 3.95 3.90 1va5A1 SER 126 HB3 0.19 0.07 0.02 -0.04 3.93 4.16 1va5A1 GLY 127 H -0.12 0.56 -0.81 -0.55 8.43 7.51 1va5A1 GLY 127 HA2 -0.11 0.13 0.17 -0.51 4.01 3.70 1va5A1 GLY 127 HA3 -0.14 -0.02 0.03 -0.51 4.01 3.36 1va5A1 GLY 128 H 0.02 0.19 -0.18 -0.55 8.43 7.92 1va5A1 GLY 128 HA2 -0.04 0.06 0.32 -0.51 4.01 3.84 1va5A1 GLY 128 HA3 0.09 0.15 0.23 -0.51 4.01 3.96 1va5A1 SER 129 H 0.11 0.06 -0.34 -0.55 8.46 7.74 1va5A1 SER 129 HA 0.17 0.09 0.30 -0.75 4.49 4.30 1va5A1 SER 129 HB2 0.07 0.02 0.02 -0.04 3.95 4.01 1va5A1 SER 129 HB3 0.17 0.07 -0.07 -0.04 3.93 4.06 1va5A1 ALA 130 H -0.04 0.51 -0.29 -0.55 8.40 8.03 1va5A1 ALA 130 HA -0.20 0.02 0.33 -0.75 4.34 3.74 1va5A1 ALA 130 HB3 -0.12 0.05 -0.06 -0.04 1.41 1.24 1va5A1 LEU 131 H -0.04 0.29 -0.30 -0.55 8.37 7.78 1va5A1 LEU 131 HA -0.02 0.09 0.34 -0.75 4.35 4.00 1va5A1 LEU 131 HB2 -0.03 0.07 0.06 -0.04 1.64 1.69 1va5A1 LEU 131 HB3 0.02 0.01 -0.08 -0.04 1.64 1.55 1va5A1 LEU 131 HG -0.11 0.07 -0.11 -0.04 1.64 1.44 1va5A1 LEU 131 HD13 -0.39 -0.04 -0.12 -0.04 0.93 0.35 1va5A1 LEU 131 HD23 -0.07 0.01 -0.18 -0.04 0.89 0.61 1va5A1 ILE 132 H 0.06 0.48 -0.20 -0.55 8.25 8.04 1va5A1 ILE 132 HA 0.11 0.05 0.37 -0.75 4.18 3.95 1va5A1 ILE 132 HB 0.16 0.07 0.09 -0.04 1.89 2.16 1va5A1 ILE 132 HG12 0.09 0.10 -0.10 -0.04 1.49 1.55 1va5A1 ILE 132 HG13 0.10 0.03 -0.12 -0.04 1.21 1.18 1va5A1 ILE 132 HG23 0.31 -0.00 -0.15 -0.04 0.93 1.05 1va5A1 ILE 132 HD13 0.11 -0.00 -0.39 -0.04 0.88 0.56 1va5A1 LEU 133 H 0.07 0.60 -0.16 -0.55 8.37 8.33 1va5A1 LEU 133 HA 0.39 -0.02 0.37 -0.75 4.35 4.32 1va5A1 LEU 133 HB2 -0.26 0.13 0.13 -0.04 1.64 1.60 1va5A1 LEU 133 HB3 -0.13 -0.00 -0.05 -0.04 1.64 1.42 1va5A1 LEU 133 HG 0.05 0.14 0.02 -0.04 1.64 1.80 1va5A1 LEU 133 HD13 -0.23 -0.03 -0.10 -0.04 0.93 0.52 1va5A1 LEU 133 HD23 0.12 -0.02 -0.03 -0.04 0.89 0.92 1va5A1 ALA 134 H 0.03 0.38 -0.31 -0.55 8.40 7.96 1va5A1 ALA 134 HA 0.25 0.13 0.32 -0.75 4.34 4.29 1va5A1 ALA 134 HB3 0.05 0.02 -0.04 -0.04 1.41 1.40 1va5A1 ALA 135 H 0.05 0.33 -0.36 -0.55 8.40 7.89 1va5A1 ALA 135 HA -0.07 0.03 0.29 -0.75 4.34 3.84 1va5A1 ALA 135 HB3 -0.22 -0.00 0.06 -0.04 1.41 1.21 1va5A1 TYR 136 H 0.17 0.43 -0.18 -0.55 8.29 8.17 1va5A1 TYR 136 HA -0.12 0.18 0.91 -0.75 4.56 4.78 1va5A1 TYR 136 HB2 -0.09 0.03 0.02 -0.04 3.06 2.99 1va5A1 TYR 136 HB3 -0.45 -0.09 0.08 -0.04 2.98 2.48 1va5A1 TYR 136 HD2 -0.02 0.08 0.00 -0.04 7.15 7.18 1va5A1 TYR 136 HE2 -0.03 0.02 0.01 -0.04 6.85 6.81 1va5A1 TYR 137 H 0.27 0.45 -0.27 -0.55 8.29 8.19 1va5A1 TYR 137 HA 0.09 0.10 0.84 -0.75 4.56 4.84 1va5A1 TYR 137 HB2 0.26 0.17 0.18 -0.04 3.06 3.63 1va5A1 TYR 137 HB3 0.05 -0.12 0.18 -0.04 2.98 3.04 1va5A1 TYR 137 HD2 0.15 0.08 0.02 -0.04 7.15 7.36 1va5A1 TYR 137 HE2 0.10 -0.05 -0.07 -0.04 6.85 6.79 1va5A1 PRO 138 HA 0.10 0.26 0.30 -0.51 4.44 4.60 1va5A1 PRO 138 HB2 0.03 0.03 -0.04 -0.04 2.28 2.26 1va5A1 PRO 138 HB3 0.03 0.13 0.07 -0.04 2.02 2.22 1va5A1 PRO 138 HG2 0.02 -0.11 0.02 -0.04 2.03 1.91 1va5A1 PRO 138 HG3 0.00 0.05 -0.01 -0.04 2.03 2.04 1va5A1 PRO 138 HD2 0.01 0.13 -0.22 -0.04 3.68 3.55 1va5A1 PRO 138 HD3 0.01 0.27 -0.36 -0.04 3.65 3.53 1va5A1 GLN 139 H 0.04 0.08 -0.22 -0.55 8.47 7.83 1va5A1 GLN 139 HA 0.01 0.11 0.41 -0.75 4.36 4.13 1va5A1 GLN 139 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 1va5A1 GLN 139 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.97 1va5A1 GLN 139 HG2 0.02 -0.02 0.01 -0.04 2.40 2.36 1va5A1 GLN 139 HG3 0.01 0.03 0.01 -0.04 2.39 2.41 1va5A1 GLN 139 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1va5A1 GLN 139 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1va5A1 GLN 140 H -0.03 0.09 -0.19 -0.55 8.47 7.81 1va5A1 GLN 140 HA -0.24 0.08 0.74 -0.75 4.36 4.19 1va5A1 GLN 140 HB2 -0.22 -0.04 0.16 -0.04 2.15 2.01 1va5A1 GLN 140 HB3 -0.36 0.06 0.14 -0.04 2.02 1.83 1va5A1 GLN 140 HG2 -2.33 -0.06 -0.24 -0.04 2.40 -0.28 1va5A1 GLN 140 HG3 -0.62 0.19 0.10 -0.04 2.39 2.02 1va5A1 GLN 140 HE21 -0.03 0.36 0.19 -0.04 6.97 7.44 1va5A1 GLN 140 HE22 -0.29 -0.07 0.00 -0.04 7.69 7.30 1va5A1 PHE 141 H 0.01 0.51 -0.13 -0.55 8.34 8.18 1va5A1 PHE 141 HA -0.03 0.36 1.04 -0.75 4.62 5.23 1va5A1 PHE 141 HB2 0.02 0.03 -0.02 -0.04 3.15 3.13 1va5A1 PHE 141 HB3 -0.01 0.03 0.03 -0.04 3.06 3.07 1va5A1 PHE 141 HD2 -0.10 0.09 -0.36 -0.04 7.28 6.88 1va5A1 PHE 141 HE2 -0.81 -0.03 -0.19 -0.04 7.38 6.31 1va5A1 PHE 141 HZ -0.82 -0.02 -0.11 -0.04 7.32 6.32 1va5A1 PRO 142 HA 0.08 0.11 0.61 -0.51 4.44 4.72 1va5A1 PRO 142 HB2 0.06 -0.02 0.09 -0.04 2.28 2.37 1va5A1 PRO 142 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 1va5A1 PRO 142 HG2 0.08 0.03 -0.05 -0.04 2.03 2.05 1va5A1 PRO 142 HG3 -0.01 -0.02 0.05 -0.04 2.03 2.01 1va5A1 PRO 142 HD2 0.04 0.33 0.20 -0.04 3.68 4.20 1va5A1 PRO 142 HD3 0.00 0.14 -0.12 -0.04 3.65 3.63 1va5A1 TYR 143 H 0.23 0.29 -0.22 -0.55 8.29 8.03 1va5A1 TYR 143 HA 0.04 0.32 1.00 -0.75 4.56 5.17 1va5A1 TYR 143 HB2 0.02 0.04 -0.15 -0.04 3.06 2.93 1va5A1 TYR 143 HB3 0.03 -0.05 0.04 -0.04 2.98 2.95 1va5A1 TYR 143 HD2 0.01 -0.01 -0.30 -0.04 7.15 6.80 1va5A1 TYR 143 HE2 0.02 -0.05 -0.28 -0.04 6.85 6.50 1va5A1 ALA 144 H -0.24 0.68 0.32 -0.55 8.40 8.62 1va5A1 ALA 144 HA 0.07 0.22 0.89 -0.75 4.34 4.75 1va5A1 ALA 144 HB3 -0.04 -0.01 -0.16 -0.04 1.41 1.16 1va5A1 ALA 145 H 0.03 0.70 0.43 -0.55 8.40 9.02 1va5A1 ALA 145 HA 0.12 0.21 1.16 -0.75 4.34 5.07 1va5A1 ALA 145 HB3 0.10 -0.02 0.05 -0.04 1.41 1.50 1va5A1 SER 146 H 0.07 0.72 0.40 -0.55 8.46 9.10 1va5A1 SER 146 HA -0.05 0.14 0.98 -0.75 4.49 4.81 1va5A1 SER 146 HB2 -0.13 0.19 -0.07 -0.04 3.95 3.90 1va5A1 SER 146 HB3 -0.13 -0.00 0.15 -0.04 3.93 3.91 1va5A1 LEU 147 H -0.08 0.63 0.26 -0.55 8.37 8.63 1va5A1 LEU 147 HA 0.31 0.16 0.99 -0.75 4.35 5.06 1va5A1 LEU 147 HB2 -0.31 -0.10 0.21 -0.04 1.64 1.40 1va5A1 LEU 147 HB3 0.27 -0.04 0.02 -0.04 1.64 1.85 1va5A1 LEU 147 HG 0.10 0.13 -0.16 -0.04 1.64 1.67 1va5A1 LEU 147 HD13 0.31 -0.01 -0.11 -0.04 0.93 1.08 1va5A1 LEU 147 HD23 0.30 0.03 -0.22 -0.04 0.89 0.96 1va5A1 SER 148 H 0.17 0.95 0.29 -0.55 8.46 9.32 1va5A1 SER 148 HA -0.02 0.14 0.43 -0.75 4.49 4.29 1va5A1 SER 148 HB2 0.12 -0.01 0.12 -0.04 3.95 4.14 1va5A1 SER 148 HB3 0.31 -0.01 0.18 -0.04 3.93 4.37 1va5A1 GLY 149 H -0.16 0.15 -0.27 -0.55 8.43 7.60 1va5A1 GLY 149 HA2 -0.33 0.23 0.47 -0.51 4.01 3.86 1va5A1 GLY 149 HA3 -0.22 -0.03 0.08 -0.51 4.01 3.34 1va5A1 PHE 150 H -0.05 0.20 0.01 -0.55 8.34 7.94 1va5A1 PHE 150 HA -0.43 0.13 0.70 -0.75 4.62 4.27 1va5A1 PHE 150 HB2 -0.10 0.03 0.19 -0.04 3.15 3.24 1va5A1 PHE 150 HB3 -0.63 0.00 0.05 -0.04 3.06 2.44 1va5A1 PHE 150 HD2 -0.42 0.02 -0.09 -0.04 7.28 6.74 1va5A1 PHE 150 HE2 0.04 -0.09 -0.05 -0.04 7.38 7.24 1va5A1 PHE 150 HZ -0.27 -0.04 -0.02 -0.04 7.32 6.95 1va5A1 LEU 151 H -0.22 0.27 -0.16 -0.55 8.37 7.71 1va5A1 LEU 151 HA -0.07 0.19 0.53 -0.75 4.35 4.26 1va5A1 LEU 151 HB2 -0.06 0.08 -0.13 -0.04 1.64 1.49 1va5A1 LEU 151 HB3 -0.18 0.03 0.05 -0.04 1.64 1.50 1va5A1 LEU 151 HG -0.23 0.07 -0.28 -0.04 1.64 1.14 1va5A1 LEU 151 HD13 -0.70 0.03 -0.10 -0.04 0.93 0.11 1va5A1 LEU 151 HD23 -0.24 -0.03 -0.39 -0.04 0.89 0.19 1va5A1 ASN 152 H -0.24 0.09 -0.47 -0.55 8.53 7.36 1va5A1 ASN 152 HA 0.08 0.09 0.64 -0.75 4.76 4.82 1va5A1 ASN 152 HB2 0.08 0.06 -0.22 -0.04 2.88 2.75 1va5A1 ASN 152 HB3 0.10 -0.02 0.11 -0.04 2.79 2.94 1va5A1 ASN 152 HD21 0.11 0.05 -0.02 -0.04 7.03 7.12 1va5A1 ASN 152 HD22 0.15 0.00 -0.02 -0.04 7.74 7.83 1va5A1 PRO 153 HA 0.22 -0.00 0.34 -0.51 4.44 4.48 1va5A1 PRO 153 HB2 0.53 0.07 -0.06 -0.04 2.28 2.78 1va5A1 PRO 153 HB3 0.26 0.00 0.09 -0.04 2.02 2.34 1va5A1 PRO 153 HG2 0.15 0.09 -0.02 -0.04 2.03 2.20 1va5A1 PRO 153 HG3 0.14 0.26 0.08 -0.04 2.03 2.47 1va5A1 PRO 153 HD2 0.08 0.04 -0.10 -0.04 3.68 3.66 1va5A1 PRO 153 HD3 0.05 0.36 0.10 -0.04 3.65 4.11 1va5A1 SER 154 H 0.22 0.06 -0.36 -0.55 8.46 7.84 1va5A1 SER 154 HA 0.23 0.15 0.57 -0.75 4.49 4.70 1va5A1 SER 154 HB2 0.18 0.05 -0.05 -0.04 3.95 4.09 1va5A1 SER 154 HB3 0.26 0.15 -0.36 -0.04 3.93 3.94 1va5A1 GLU 155 H 0.26 0.34 -0.27 -0.55 8.60 8.39 1va5A1 GLU 155 HA 0.11 0.18 0.76 -0.75 4.29 4.59 1va5A1 GLU 155 HB2 0.15 -0.01 0.01 -0.04 2.09 2.20 1va5A1 GLU 155 HB3 0.30 0.05 0.07 -0.04 1.99 2.37 1va5A1 GLU 155 HG2 0.06 -0.04 0.08 -0.04 2.34 2.40 1va5A1 GLU 155 HG3 0.09 0.03 -0.01 -0.04 2.34 2.41 1va5A1 GLY 156 H 0.05 0.15 0.15 -0.55 8.43 8.23 1va5A1 GLY 156 HA2 0.02 0.07 0.36 -0.51 4.01 3.94 1va5A1 GLY 156 HA3 -0.14 -0.04 0.38 -0.51 4.01 3.70 1va5A1 TRP 157 H -0.23 0.12 0.19 -0.55 7.97 7.50 1va5A1 TRP 157 HA -0.12 0.15 0.68 -0.75 4.62 4.58 1va5A1 TRP 157 HB2 -0.34 0.03 0.08 -0.04 3.23 2.96 1va5A1 TRP 157 HB3 -0.18 -0.05 0.16 -0.04 3.23 3.13 1va5A1 TRP 157 HD1 -0.10 0.02 -0.35 -0.04 7.22 6.75 1va5A1 TRP 157 HE1 -0.07 0.03 -0.03 -0.04 10.20 10.10 1va5A1 TRP 157 HE3 -0.16 -0.02 0.01 -0.04 7.59 7.38 1va5A1 TRP 157 HZ2 -0.05 0.02 -0.00 -0.04 7.44 7.36 1va5A1 TRP 157 HZ3 -0.07 0.01 -0.00 -0.04 7.13 7.03 1va5A1 TRP 157 HH2 -0.05 0.02 -0.00 -0.04 7.19 7.12 1va5A1 TRP 158 H 0.06 0.50 -0.11 -0.55 7.97 7.88 1va5A1 TRP 158 HA 0.10 -0.09 0.38 -0.75 4.62 4.26 1va5A1 TRP 158 HB2 0.10 0.33 0.05 -0.04 3.23 3.66 1va5A1 TRP 158 HB3 0.15 -0.08 -0.00 -0.04 3.23 3.26 1va5A1 TRP 158 HD1 0.07 0.16 0.02 -0.04 7.22 7.43 1va5A1 TRP 158 HE1 0.04 -0.00 -0.06 -0.04 10.20 10.14 1va5A1 TRP 158 HE3 0.04 -0.06 0.02 -0.04 7.59 7.55 1va5A1 TRP 158 HZ2 0.06 0.07 -0.12 -0.04 7.44 7.41 1va5A1 TRP 158 HZ3 -0.01 -0.02 -0.04 -0.04 7.13 7.02 1va5A1 TRP 158 HH2 0.16 -0.00 -0.12 -0.04 7.19 7.19 1va5A1 PRO 159 HA -0.16 0.07 0.47 -0.51 4.44 4.30 1va5A1 PRO 159 HB2 -0.41 -0.05 0.01 -0.04 2.28 1.79 1va5A1 PRO 159 HB3 -1.46 0.00 0.06 -0.04 2.02 0.58 1va5A1 PRO 159 HG2 -0.32 0.09 -0.03 -0.04 2.03 1.73 1va5A1 PRO 159 HG3 -0.35 0.26 0.15 -0.04 2.03 2.06 1va5A1 PRO 159 HD2 0.03 0.22 -0.27 -0.04 3.68 3.62 1va5A1 PRO 159 HD3 0.22 0.20 -0.22 -0.04 3.65 3.81 1va5A1 THR 160 H -0.02 0.26 -0.29 -0.55 8.28 7.68 1va5A1 THR 160 HA -0.04 0.03 0.46 -0.75 4.39 4.09 1va5A1 THR 160 HB -0.05 0.15 0.18 -0.04 4.32 4.57 1va5A1 THR 160 HG23 -0.11 -0.01 -0.07 -0.04 1.22 0.99 1va5A1 LEU 161 H 0.09 0.64 0.04 -0.55 8.37 8.59 1va5A1 LEU 161 HA 0.06 0.02 0.45 -0.75 4.35 4.12 1va5A1 LEU 161 HB2 0.24 0.08 0.12 -0.04 1.64 2.04 1va5A1 LEU 161 HB3 0.14 -0.05 0.02 -0.04 1.64 1.71 1va5A1 LEU 161 HG 0.02 0.15 0.01 -0.04 1.64 1.78 1va5A1 LEU 161 HD13 -0.32 -0.01 -0.07 -0.04 0.93 0.49 1va5A1 LEU 161 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 1va5A1 ILE 162 H 0.21 0.79 -0.11 -0.55 8.25 8.60 1va5A1 ILE 162 HA 0.14 -0.03 0.49 -0.75 4.18 4.03 1va5A1 ILE 162 HB 0.30 0.16 0.17 -0.04 1.89 2.47 1va5A1 ILE 162 HG12 0.17 -0.11 0.05 -0.04 1.49 1.56 1va5A1 ILE 162 HG13 0.32 0.06 0.09 -0.04 1.21 1.63 1va5A1 ILE 162 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1va5A1 ILE 162 HD13 0.28 0.01 -0.03 -0.04 0.88 1.10 1va5A1 GLY 163 H 0.11 0.48 -0.25 -0.55 8.43 8.23 1va5A1 GLY 163 HA2 0.11 -0.07 0.46 -0.51 4.01 4.00 1va5A1 GLY 163 HA3 0.08 0.08 0.37 -0.51 4.01 4.03 1va5A1 LEU 164 H 0.06 0.50 -0.12 -0.55 8.37 8.27 1va5A1 LEU 164 HA 0.05 0.04 0.47 -0.75 4.35 4.16 1va5A1 LEU 164 HB2 0.05 0.09 0.19 -0.04 1.64 1.93 1va5A1 LEU 164 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 1va5A1 LEU 164 HG 0.01 0.22 0.10 -0.04 1.64 1.93 1va5A1 LEU 164 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1va5A1 LEU 164 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1va5A1 ALA 165 H 0.09 0.58 -0.10 -0.55 8.40 8.42 1va5A1 ALA 165 HA 0.07 0.00 0.46 -0.75 4.34 4.12 1va5A1 ALA 165 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 1va5A1 MET 166 H 0.13 0.61 -0.14 -0.55 8.47 8.52 1va5A1 MET 166 HA 0.16 -0.01 0.46 -0.75 4.52 4.38 1va5A1 MET 166 HB2 0.15 0.07 0.14 -0.04 2.15 2.47 1va5A1 MET 166 HB3 0.26 -0.05 -0.12 -0.04 2.03 2.09 1va5A1 MET 166 HG2 0.28 -0.03 0.06 -0.04 2.63 2.90 1va5A1 MET 166 HG3 0.25 0.09 0.09 -0.04 2.56 2.96 1va5A1 MET 166 HE3 -0.01 0.03 -0.22 -0.04 2.10 1.87 1va5A1 ASN 167 H 0.11 0.41 -0.25 -0.55 8.53 8.25 1va5A1 ASN 167 HA 0.11 0.03 0.33 -0.75 4.76 4.48 1va5A1 ASN 167 HB2 0.07 0.07 0.14 -0.04 2.88 3.12 1va5A1 ASN 167 HB3 0.06 0.07 0.14 -0.04 2.79 3.03 1va5A1 ASN 167 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.94 1va5A1 ASN 167 HD22 0.03 0.01 -0.09 -0.04 7.74 7.65 1va5A1 ASP 168 H 0.08 0.48 -0.17 -0.55 8.40 8.25 1va5A1 ASP 168 HA 0.06 0.03 0.46 -0.75 4.63 4.43 1va5A1 ASP 168 HB2 0.06 0.03 0.14 -0.04 2.71 2.90 1va5A1 ASP 168 HB3 0.07 0.08 0.14 -0.04 2.70 2.95 1va5A1 SER 169 H 0.12 0.38 -0.46 -0.55 8.46 7.94 1va5A1 SER 169 HA 0.09 0.12 0.87 -0.75 4.49 4.82 1va5A1 SER 169 HB2 0.07 -0.06 0.01 -0.04 3.95 3.93 1va5A1 SER 169 HB3 0.09 0.05 0.21 -0.04 3.93 4.24 1va5A1 GLY 170 H 0.10 0.27 -0.08 -0.55 8.43 8.18 1va5A1 GLY 170 HA2 0.10 -0.01 0.31 -0.51 4.01 3.90 1va5A1 GLY 170 HA3 0.32 0.11 0.63 -0.51 4.01 4.56 1va5A1 GLY 171 H 0.10 0.29 -0.30 -0.55 8.43 7.97 1va5A1 GLY 171 HA2 0.04 0.17 0.41 -0.51 4.01 4.12 1va5A1 GLY 171 HA3 -0.04 -0.02 0.38 -0.51 4.01 3.82 1va5A1 TYR 172 H 0.33 0.41 -0.29 -0.55 8.29 8.19 1va5A1 TYR 172 HA 0.12 -0.01 0.47 -0.75 4.56 4.38 1va5A1 TYR 172 HB2 0.22 0.11 -0.02 -0.04 3.06 3.33 1va5A1 TYR 172 HB3 0.50 -0.06 -0.08 -0.04 2.98 3.30 1va5A1 TYR 172 HD2 -0.07 0.05 -0.03 -0.04 7.15 7.06 1va5A1 TYR 172 HE2 -0.32 -0.08 0.02 -0.04 6.85 6.43 1va5A1 ASN 173 H 0.40 0.09 0.07 -0.55 8.53 8.55 1va5A1 ASN 173 HA 0.14 0.22 0.86 -0.75 4.76 5.22 1va5A1 ASN 173 HB2 0.11 0.19 -0.10 -0.04 2.88 3.05 1va5A1 ASN 173 HB3 0.19 -0.15 0.17 -0.04 2.79 2.96 1va5A1 ASN 173 HD21 0.06 -0.02 0.03 -0.04 7.03 7.06 1va5A1 ASN 173 HD22 0.06 0.41 0.09 -0.04 7.74 8.27 1va5A1 ALA 174 H 0.08 0.29 0.14 -0.55 8.40 8.37 1va5A1 ALA 174 HA -0.34 0.10 0.34 -0.75 4.34 3.68 1va5A1 ALA 174 HB3 0.15 0.04 0.05 -0.04 1.41 1.61 1va5A1 ASN 175 H 0.07 0.07 -0.33 -0.55 8.53 7.79 1va5A1 ASN 175 HA 0.18 0.26 0.33 -0.75 4.76 4.78 1va5A1 ASN 175 HB2 0.08 -0.03 0.02 -0.04 2.88 2.92 1va5A1 ASN 175 HB3 0.09 0.07 -0.11 -0.04 2.79 2.79 1va5A1 ASN 175 HD21 0.06 -0.04 -0.07 -0.04 7.03 6.95 1va5A1 ASN 175 HD22 0.08 0.04 -0.07 -0.04 7.74 7.74 1va5A1 SER 176 H 0.07 0.27 -0.21 -0.55 8.46 8.04 1va5A1 SER 176 HA 0.17 0.11 0.46 -0.75 4.49 4.47 1va5A1 SER 176 HB2 0.51 0.04 0.04 -0.04 3.95 4.50 1va5A1 SER 176 HB3 0.35 0.26 -0.14 -0.04 3.93 4.35 1va5A1 MET 177 H -0.50 0.16 -0.38 -0.55 8.47 7.19 1va5A1 MET 177 HA -1.03 0.00 0.61 -0.75 4.52 3.35 1va5A1 MET 177 HB2 -3.15 -0.02 0.04 -0.04 2.15 -1.01 1va5A1 MET 177 HB3 -1.34 0.06 0.19 -0.04 2.03 0.90 1va5A1 MET 177 HG2 -2.67 0.04 -0.27 -0.04 2.63 -0.31 1va5A1 MET 177 HG3 -2.47 -0.03 -0.11 -0.04 2.56 -0.09 1va5A1 MET 177 HE3 -2.07 -0.02 -0.07 -0.04 2.10 -0.09 1va5A1 TRP 178 H -0.42 0.42 0.10 -0.55 7.97 7.52 1va5A1 TRP 178 HA -0.36 0.23 0.90 -0.75 4.62 4.63 1va5A1 TRP 178 HB2 -1.61 0.04 -0.06 -0.04 3.23 1.56 1va5A1 TRP 178 HB3 -0.92 -0.13 -0.06 -0.04 3.23 2.09 1va5A1 TRP 178 HD1 -0.56 0.22 -0.21 -0.04 7.22 6.62 1va5A1 TRP 178 HE1 -0.31 -0.04 -0.16 -0.04 10.20 9.65 1va5A1 TRP 178 HE3 -2.80 -0.02 -0.13 -0.04 7.59 4.60 1va5A1 TRP 178 HZ2 -0.17 0.03 -0.08 -0.04 7.44 7.17 1va5A1 TRP 178 HZ3 -0.61 -0.06 -0.08 -0.04 7.13 6.34 1va5A1 TRP 178 HH2 -0.26 0.00 -0.03 -0.04 7.19 6.86 1va5A1 GLY 179 H 0.24 0.16 -0.20 -0.55 8.43 8.08 1va5A1 GLY 179 HA2 0.20 0.20 0.40 -0.51 4.01 4.30 1va5A1 GLY 179 HA3 0.27 0.05 0.50 -0.51 4.01 4.32 1va5A1 PRO 180 HA 0.09 0.05 0.47 -0.51 4.44 4.54 1va5A1 PRO 180 HB2 0.06 -0.08 0.05 -0.04 2.28 2.27 1va5A1 PRO 180 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 1va5A1 PRO 180 HG2 0.04 0.08 0.08 -0.04 2.03 2.19 1va5A1 PRO 180 HG3 0.06 0.05 0.08 -0.04 2.03 2.17 1va5A1 PRO 180 HD2 0.12 0.11 0.22 -0.04 3.68 4.09 1va5A1 PRO 180 HD3 0.09 0.15 0.23 -0.04 3.65 4.08 1va5A1 SER 181 H -0.19 0.11 0.14 -0.55 8.46 7.98 1va5A1 SER 181 HA -1.45 0.13 0.31 -0.75 4.49 2.73 1va5A1 SER 181 HB2 -0.47 0.11 0.09 -0.04 3.95 3.64 1va5A1 SER 181 HB3 -0.55 -0.05 0.10 -0.04 3.93 3.39 1va5A1 SER 182 H -0.02 -0.08 -0.60 -0.55 8.46 7.21 1va5A1 SER 182 HA 0.02 0.15 0.54 -0.75 4.49 4.44 1va5A1 SER 182 HB2 0.03 0.03 0.06 -0.04 3.95 4.02 1va5A1 SER 182 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 1va5A1 ASP 183 H 0.23 0.66 -0.22 -0.55 8.40 8.52 1va5A1 ASP 183 HA 0.14 0.07 0.49 -0.75 4.63 4.58 1va5A1 ASP 183 HB2 0.25 -0.10 0.18 -0.04 2.71 2.99 1va5A1 ASP 183 HB3 0.50 0.27 0.17 -0.04 2.70 3.60 1va5A1 PRO 184 HA 0.08 0.06 0.40 -0.51 4.44 4.48 1va5A1 PRO 184 HB2 0.04 0.04 0.03 -0.04 2.28 2.34 1va5A1 PRO 184 HB3 0.06 0.05 0.13 -0.04 2.02 2.22 1va5A1 PRO 184 HG2 0.12 0.03 0.05 -0.04 2.03 2.18 1va5A1 PRO 184 HG3 0.07 0.06 0.08 -0.04 2.03 2.20 1va5A1 PRO 184 HD2 0.13 0.07 0.25 -0.04 3.68 4.08 1va5A1 PRO 184 HD3 0.08 0.18 0.23 -0.04 3.65 4.11 1va5A1 ALA 185 H 0.13 0.15 -0.48 -0.55 8.40 7.65 1va5A1 ALA 185 HA -0.28 0.06 0.38 -0.75 4.34 3.74 1va5A1 ALA 185 HB3 -0.25 0.08 0.05 -0.04 1.41 1.25 1va5A1 TRP 186 H 0.20 0.52 -0.24 -0.55 7.97 7.90 1va5A1 TRP 186 HA -0.40 0.04 0.31 -0.75 4.62 3.81 1va5A1 TRP 186 HB2 0.00 0.23 0.06 -0.04 3.23 3.48 1va5A1 TRP 186 HB3 0.02 -0.11 -0.08 -0.04 3.23 3.02 1va5A1 TRP 186 HD1 0.11 0.15 -0.06 -0.04 7.22 7.38 1va5A1 TRP 186 HE1 0.15 0.41 -0.65 -0.04 10.20 10.08 1va5A1 TRP 186 HE3 0.19 -0.06 -0.31 -0.04 7.59 7.37 1va5A1 TRP 186 HZ2 0.00 -0.00 -0.15 -0.04 7.44 7.25 1va5A1 TRP 186 HZ3 0.14 -0.03 -0.08 -0.04 7.13 7.12 1va5A1 TRP 186 HH2 -0.08 -0.06 -0.01 -0.04 7.19 6.99 1va5A1 LYS 187 H 0.08 0.24 -0.24 -0.55 8.42 7.94 1va5A1 LYS 187 HA 0.05 -0.01 0.50 -0.75 4.32 4.10 1va5A1 LYS 187 HB2 0.04 0.10 0.07 -0.04 1.87 2.03 1va5A1 LYS 187 HB3 0.04 0.01 0.00 -0.04 1.79 1.80 1va5A1 LYS 187 HG2 0.08 -0.06 -0.04 -0.04 1.46 1.40 1va5A1 LYS 187 HG3 0.11 0.03 -0.04 -0.04 1.46 1.52 1va5A1 LYS 187 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 1va5A1 LYS 187 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 1va5A1 LYS 187 HE2 0.06 0.07 -0.04 -0.04 2.99 3.04 1va5A1 LYS 187 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1va5A1 ARG 188 H -0.13 0.42 -0.17 -0.55 8.46 8.03 1va5A1 ARG 188 HA 0.03 0.05 0.35 -0.75 4.34 4.01 1va5A1 ARG 188 HB2 -0.11 0.04 0.07 -0.04 1.90 1.86 1va5A1 ARG 188 HB3 -0.30 0.06 0.08 -0.04 1.80 1.60 1va5A1 ARG 188 HG2 -0.08 0.01 0.03 -0.04 1.67 1.59 1va5A1 ARG 188 HG3 -0.18 -0.04 -0.03 -0.04 1.67 1.37 1va5A1 ARG 188 HD2 -0.33 -0.02 -0.15 -0.04 3.22 2.68 1va5A1 ARG 188 HD3 -0.25 0.03 -0.46 -0.04 3.22 2.51 1va5A1 ASN 189 H -0.48 0.34 -0.49 -0.55 8.53 7.35 1va5A1 ASN 189 HA -0.10 0.18 0.65 -0.75 4.76 4.74 1va5A1 ASN 189 HB2 -1.73 0.08 0.01 -0.04 2.88 1.20 1va5A1 ASN 189 HB3 -0.52 -0.09 0.10 -0.04 2.79 2.24 1va5A1 ASN 189 HD21 -0.67 -0.07 -0.05 -0.04 7.03 6.20 1va5A1 ASN 189 HD22 -1.94 0.27 -0.00 -0.04 7.74 6.03 1va5A1 ASP 190 H -0.06 0.48 -0.58 -0.55 8.40 7.69 1va5A1 ASP 190 HA 0.03 0.12 0.78 -0.75 4.63 4.81 1va5A1 ASP 190 HB2 0.05 0.25 0.10 -0.04 2.71 3.07 1va5A1 ASP 190 HB3 0.04 0.11 0.22 -0.04 2.70 3.03 1va5A1 PRO 191 HA 0.14 0.12 0.22 -0.51 4.44 4.40 1va5A1 PRO 191 HB2 0.07 0.05 0.07 -0.04 2.28 2.43 1va5A1 PRO 191 HB3 0.04 0.05 -0.02 -0.04 2.02 2.05 1va5A1 PRO 191 HG2 -0.01 -0.12 0.04 -0.04 2.03 1.91 1va5A1 PRO 191 HG3 0.05 0.18 0.02 -0.04 2.03 2.24 1va5A1 PRO 191 HD2 0.06 -0.02 0.05 -0.04 3.68 3.73 1va5A1 PRO 191 HD3 0.07 0.45 0.25 -0.04 3.65 4.38 1va5A1 MET 192 H 0.19 0.31 -0.12 -0.55 8.47 8.30 1va5A1 MET 192 HA 0.19 0.05 0.38 -0.75 4.52 4.39 1va5A1 MET 192 HB2 0.19 0.22 0.20 -0.04 2.15 2.72 1va5A1 MET 192 HB3 0.11 -0.13 0.09 -0.04 2.03 2.07 1va5A1 MET 192 HG2 0.08 -0.07 -0.05 -0.04 2.63 2.56 1va5A1 MET 192 HG3 0.05 0.04 -0.12 -0.04 2.56 2.49 1va5A1 MET 192 HE3 0.15 -0.01 -0.15 -0.04 2.10 2.05 1va5A1 VAL 193 H 0.08 0.06 -0.19 -0.55 8.24 7.65 1va5A1 VAL 193 HA 0.03 0.03 0.44 -0.75 4.13 3.87 1va5A1 VAL 193 HB 0.04 0.27 0.15 -0.04 2.12 2.54 1va5A1 VAL 193 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 1va5A1 VAL 193 HG23 0.06 -0.06 0.04 -0.04 0.95 0.94 1va5A1 GLN 194 H 0.06 0.38 -0.33 -0.55 8.47 8.04 1va5A1 GLN 194 HA -0.03 0.12 0.70 -0.75 4.36 4.40 1va5A1 GLN 194 HB2 0.02 -0.00 -0.05 -0.04 2.15 2.07 1va5A1 GLN 194 HB3 -0.15 -0.07 0.11 -0.04 2.02 1.88 1va5A1 GLN 194 HG2 0.05 0.09 -0.16 -0.04 2.40 2.33 1va5A1 GLN 194 HG3 0.03 0.07 -0.05 -0.04 2.39 2.40 1va5A1 GLN 194 HE21 0.06 -0.11 -0.14 -0.04 6.97 6.74 1va5A1 GLN 194 HE22 0.05 0.34 -0.01 -0.04 7.69 8.04 1va5A1 ILE 195 H 0.02 0.36 -0.46 -0.55 8.25 7.62 1va5A1 ILE 195 HA 0.07 -0.01 0.37 -0.75 4.18 3.85 1va5A1 ILE 195 HB -0.07 0.14 0.10 -0.04 1.89 2.02 1va5A1 ILE 195 HG12 -0.46 -0.09 -0.01 -0.04 1.49 0.88 1va5A1 ILE 195 HG13 -0.09 0.20 0.10 -0.04 1.21 1.38 1va5A1 ILE 195 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.60 1va5A1 ILE 195 HD13 -0.55 -0.03 -0.01 -0.04 0.88 0.24 1va5A1 PRO 196 HA -0.05 0.09 0.42 -0.51 4.44 4.40 1va5A1 PRO 196 HB2 -0.03 0.03 0.01 -0.04 2.28 2.24 1va5A1 PRO 196 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 1va5A1 PRO 196 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 1va5A1 PRO 196 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 1va5A1 PRO 196 HD2 -0.02 0.26 -0.07 -0.04 3.68 3.80 1va5A1 PRO 196 HD3 -0.03 0.10 0.05 -0.04 3.65 3.73 1va5A1 ARG 197 H -0.05 0.32 -0.37 -0.55 8.46 7.81 1va5A1 ARG 197 HA -0.06 0.02 0.52 -0.75 4.34 4.07 1va5A1 ARG 197 HB2 -0.16 0.17 0.16 -0.04 1.90 2.03 1va5A1 ARG 197 HB3 -0.18 0.19 0.07 -0.04 1.80 1.84 1va5A1 ARG 197 HG2 -0.12 -0.03 0.04 -0.04 1.67 1.51 1va5A1 ARG 197 HG3 -0.11 -0.08 0.03 -0.04 1.67 1.47 1va5A1 ARG 197 HD2 -0.56 -0.00 -0.01 -0.04 3.22 2.60 1va5A1 ARG 197 HD3 -0.59 0.13 -0.07 -0.04 3.22 2.65 1va5A1 LEU 198 H 0.01 0.36 -0.05 -0.55 8.37 8.15 1va5A1 LEU 198 HA 0.04 0.08 0.38 -0.75 4.35 4.10 1va5A1 LEU 198 HB2 0.17 0.11 0.11 -0.04 1.64 1.99 1va5A1 LEU 198 HB3 0.18 -0.03 -0.04 -0.04 1.64 1.71 1va5A1 LEU 198 HG 0.07 0.08 -0.04 -0.04 1.64 1.71 1va5A1 LEU 198 HD13 0.25 -0.04 -0.10 -0.04 0.93 0.99 1va5A1 LEU 198 HD23 0.05 0.05 -0.13 -0.04 0.89 0.81 1va5A1 VAL 199 H 0.01 0.43 -0.30 -0.55 8.24 7.84 1va5A1 VAL 199 HA -0.02 -0.01 0.44 -0.75 4.13 3.78 1va5A1 VAL 199 HB -0.06 0.09 0.14 -0.04 2.12 2.24 1va5A1 VAL 199 HG13 -0.10 0.04 -0.21 -0.04 0.97 0.67 1va5A1 VAL 199 HG23 -0.19 0.03 -0.15 -0.04 0.95 0.60 1va5A1 ALA 200 H -0.03 0.58 0.02 -0.55 8.40 8.42 1va5A1 ALA 200 HA -0.02 -0.01 0.41 -0.75 4.34 3.96 1va5A1 ALA 200 HB3 -0.02 -0.00 0.14 -0.04 1.41 1.49 1va5A1 ASN 201 H -0.00 0.55 -0.22 -0.55 8.53 8.31 1va5A1 ASN 201 HA 0.00 0.01 0.46 -0.75 4.76 4.47 1va5A1 ASN 201 HB2 0.02 -0.04 0.04 -0.04 2.88 2.86 1va5A1 ASN 201 HB3 0.02 -0.03 0.05 -0.04 2.79 2.79 1va5A1 ASN 201 HD21 -0.05 0.22 0.07 -0.04 7.03 7.24 1va5A1 ASN 201 HD22 0.00 0.02 -0.02 -0.04 7.74 7.69 1va5A1 ASN 202 H 0.02 0.28 -0.52 -0.55 8.53 7.75 1va5A1 ASN 202 HA 0.03 -0.04 0.33 -0.75 4.76 4.32 1va5A1 ASN 202 HB2 0.01 0.01 -0.36 -0.04 2.88 2.50 1va5A1 ASN 202 HB3 0.02 0.08 0.25 -0.04 2.79 3.09 1va5A1 ASN 202 HD21 0.02 -0.08 0.02 -0.04 7.03 6.95 1va5A1 ASN 202 HD22 0.02 0.04 0.13 -0.04 7.74 7.89 1va5A1 THR 203 H 0.05 0.23 -0.13 -0.55 8.28 7.88 1va5A1 THR 203 HA 0.03 0.19 0.38 -0.75 4.39 4.24 1va5A1 THR 203 HB 0.05 -0.15 -0.05 -0.04 4.32 4.12 1va5A1 THR 203 HG23 0.00 0.02 -0.32 -0.04 1.22 0.88 1va5A1 ARG 204 H -0.04 0.72 0.41 -0.55 8.46 9.00 1va5A1 ARG 204 HA -0.08 0.28 0.84 -0.75 4.34 4.63 1va5A1 ARG 204 HB2 -0.02 0.10 0.22 -0.04 1.90 2.15 1va5A1 ARG 204 HB3 -0.37 -0.15 0.23 -0.04 1.80 1.47 1va5A1 ARG 204 HG2 -0.02 0.03 0.08 -0.04 1.67 1.73 1va5A1 ARG 204 HG3 0.06 -0.06 0.01 -0.04 1.67 1.63 1va5A1 ARG 204 HD2 -0.51 -0.14 -0.29 -0.04 3.22 2.24 1va5A1 ARG 204 HD3 -0.16 0.23 0.00 -0.04 3.22 3.25 1va5A1 ILE 205 H -0.18 0.39 0.25 -0.55 8.25 8.16 1va5A1 ILE 205 HA -0.28 0.41 1.24 -0.75 4.18 4.80 1va5A1 ILE 205 HB -0.22 -0.08 -0.05 -0.04 1.89 1.50 1va5A1 ILE 205 HG12 -0.31 0.13 -0.05 -0.04 1.49 1.21 1va5A1 ILE 205 HG13 -0.57 -0.16 -0.08 -0.04 1.21 0.37 1va5A1 ILE 205 HG23 -0.07 0.03 -0.27 -0.04 0.93 0.59 1va5A1 ILE 205 HD13 -0.55 -0.02 -0.14 -0.04 0.88 0.13 1va5A1 TRP 206 H -0.02 0.61 0.40 -0.55 7.97 8.41 1va5A1 TRP 206 HA -0.26 0.16 0.95 -0.75 4.62 4.71 1va5A1 TRP 206 HB2 -0.03 0.08 -0.06 -0.04 3.23 3.18 1va5A1 TRP 206 HB3 0.01 -0.08 0.19 -0.04 3.23 3.32 1va5A1 TRP 206 HD1 0.03 -0.11 -0.34 -0.04 7.22 6.76 1va5A1 TRP 206 HE1 0.05 -0.09 -0.14 -0.04 10.20 9.98 1va5A1 TRP 206 HE3 0.07 0.07 -0.07 -0.04 7.59 7.62 1va5A1 TRP 206 HZ2 0.03 -0.06 -0.14 -0.04 7.44 7.24 1va5A1 TRP 206 HZ3 0.05 0.02 -0.06 -0.04 7.13 7.10 1va5A1 TRP 206 HH2 0.03 0.07 -0.23 -0.04 7.19 7.02 1va5A1 VAL 207 H -0.62 0.85 0.33 -0.55 8.24 8.24 1va5A1 VAL 207 HA -0.03 0.18 1.22 -0.75 4.13 4.75 1va5A1 VAL 207 HB -0.50 0.01 0.15 -0.04 2.12 1.75 1va5A1 VAL 207 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 1va5A1 VAL 207 HG23 -0.29 -0.00 -0.19 -0.04 0.95 0.42 1va5A1 TYR 208 H 0.21 0.67 0.46 -0.55 8.29 9.09 1va5A1 TYR 208 HA 0.03 0.35 1.17 -0.75 4.56 5.36 1va5A1 TYR 208 HB2 0.21 0.04 -0.01 -0.04 3.06 3.25 1va5A1 TYR 208 HB3 0.28 -0.05 0.11 -0.04 2.98 3.28 1va5A1 TYR 208 HD2 0.21 -0.08 -0.09 -0.04 7.15 7.16 1va5A1 TYR 208 HE2 0.19 -0.03 -0.13 -0.04 6.85 6.83 1va5A1 CYS 209 H -0.62 0.68 0.30 -0.55 8.50 8.32 1va5A1 CYS 209 HA -0.39 -0.15 0.52 -0.75 4.58 3.80 1va5A1 CYS 209 HB2 -0.04 0.02 -0.10 -0.04 2.97 2.81 1va5A1 CYS 209 HB3 -0.19 0.06 0.04 -0.04 2.97 2.84 1va5A1 GLY 210 H -0.25 -0.05 0.06 -0.55 8.43 7.65 1va5A1 GLY 210 HA2 -0.15 0.29 0.68 -0.51 4.01 4.33 1va5A1 GLY 210 HA3 -0.13 -0.10 0.36 -0.51 4.01 3.63 1va5A1 ASN 211 H -0.08 0.16 0.01 -0.55 8.53 8.07 1va5A1 ASN 211 HA -0.10 0.25 0.83 -0.75 4.76 4.99 1va5A1 ASN 211 HB2 -0.05 -0.00 0.10 -0.04 2.88 2.88 1va5A1 ASN 211 HB3 -0.05 0.17 -0.01 -0.04 2.79 2.87 1va5A1 ASN 211 HD21 -0.01 0.11 -0.14 -0.04 7.03 6.95 1va5A1 ASN 211 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 1va5A1 GLY 212 H -0.10 0.48 -0.05 -0.55 8.43 8.21 1va5A1 GLY 212 HA2 -0.05 -0.06 0.40 -0.51 4.01 3.79 1va5A1 GLY 212 HA3 -0.03 0.22 0.83 -0.51 4.01 4.53 1va5A1 THR 213 H -0.06 0.04 -0.26 -0.55 8.28 7.46 1va5A1 THR 213 HA -0.01 0.22 0.82 -0.75 4.39 4.67 1va5A1 THR 213 HB -0.01 0.02 0.10 -0.04 4.32 4.38 1va5A1 THR 213 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1va5A1 PRO 214 HA 0.01 -0.11 0.42 -0.51 4.44 4.25 1va5A1 PRO 214 HB2 0.09 0.11 -0.05 -0.04 2.28 2.39 1va5A1 PRO 214 HB3 0.05 0.03 -0.13 -0.04 2.02 1.93 1va5A1 PRO 214 HG2 0.04 0.05 -0.00 -0.04 2.03 2.07 1va5A1 PRO 214 HG3 0.03 -0.03 0.00 -0.04 2.03 2.00 1va5A1 PRO 214 HD2 0.01 0.10 0.22 -0.04 3.68 3.98 1va5A1 PRO 214 HD3 0.00 0.25 0.15 -0.04 3.65 4.01 1va5A1 SER 215 H 0.31 0.06 0.19 -0.55 8.46 8.47 1va5A1 SER 215 HA 0.08 0.29 0.78 -0.75 4.49 4.88 1va5A1 SER 215 HB2 0.09 0.02 0.19 -0.04 3.95 4.21 1va5A1 SER 215 HB3 0.15 0.10 0.02 -0.04 3.93 4.17 1va5A1 ASP 216 H 0.05 0.22 0.14 -0.55 8.40 8.26 1va5A1 ASP 216 HA 0.03 0.12 0.41 -0.75 4.63 4.43 1va5A1 ASP 216 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 1va5A1 ASP 216 HB3 0.00 0.06 0.11 -0.04 2.70 2.84 1va5A1 LEU 217 H 0.01 -0.06 -0.59 -0.55 8.37 7.18 1va5A1 LEU 217 HA -0.11 0.17 0.45 -0.75 4.35 4.10 1va5A1 LEU 217 HB2 -0.47 -0.09 -0.05 -0.04 1.64 0.99 1va5A1 LEU 217 HB3 -0.56 -0.03 -0.05 -0.04 1.64 0.96 1va5A1 LEU 217 HG -0.07 -0.07 -0.04 -0.04 1.64 1.42 1va5A1 LEU 217 HD13 -0.20 0.01 -0.10 -0.04 0.93 0.60 1va5A1 LEU 217 HD23 -0.11 0.04 -0.03 -0.04 0.89 0.75 1va5A1 GLY 218 H 0.05 0.41 -0.26 -0.55 8.43 8.07 1va5A1 GLY 218 HA2 0.04 0.06 0.23 -0.51 4.01 3.83 1va5A1 GLY 218 HA3 -0.01 0.20 0.81 -0.51 4.01 4.50 1va5A1 GLY 219 H 0.04 0.22 0.13 -0.55 8.43 8.28 1va5A1 GLY 219 HA2 0.05 0.04 0.26 -0.51 4.01 3.84 1va5A1 GLY 219 HA3 0.12 0.01 0.34 -0.51 4.01 3.97 1va5A1 ASP 220 H 0.06 0.07 -0.29 -0.55 8.40 7.69 1va5A1 ASP 220 HA 0.05 0.16 0.56 -0.75 4.63 4.64 1va5A1 ASP 220 HB2 0.05 0.03 -0.05 -0.04 2.71 2.71 1va5A1 ASP 220 HB3 0.04 -0.01 0.15 -0.04 2.70 2.84 1va5A1 ASN 221 H 0.05 0.44 0.17 -0.55 8.53 8.65 1va5A1 ASN 221 HA 0.04 0.17 0.61 -0.75 4.76 4.83 1va5A1 ASN 221 HB2 0.05 0.01 0.10 -0.04 2.88 2.99 1va5A1 ASN 221 HB3 0.05 0.14 -0.15 -0.04 2.79 2.78 1va5A1 ASN 221 HD21 0.06 0.02 -0.09 -0.04 7.03 6.97 1va5A1 ASN 221 HD22 0.05 0.02 -0.30 -0.04 7.74 7.47 1va5A1 ILE 222 H 0.04 0.21 0.14 -0.55 8.25 8.09 1va5A1 ILE 222 HA 0.06 0.09 0.41 -0.75 4.18 3.98 1va5A1 ILE 222 HB 0.03 0.03 0.17 -0.04 1.89 2.08 1va5A1 ILE 222 HG12 0.03 0.03 0.07 -0.04 1.49 1.58 1va5A1 ILE 222 HG13 0.03 -0.03 0.13 -0.04 1.21 1.30 1va5A1 ILE 222 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 1va5A1 ILE 222 HD13 0.00 0.02 0.04 -0.04 0.88 0.91 1va5A1 PRO 223 HA 0.16 0.08 0.46 -0.51 4.44 4.63 1va5A1 PRO 223 HB2 0.11 0.00 0.08 -0.04 2.28 2.42 1va5A1 PRO 223 HB3 0.11 0.07 0.09 -0.04 2.02 2.25 1va5A1 PRO 223 HG2 0.07 0.09 0.07 -0.04 2.03 2.21 1va5A1 PRO 223 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 1va5A1 PRO 223 HD2 0.07 0.04 -0.05 -0.04 3.68 3.69 1va5A1 PRO 223 HD3 0.05 0.10 0.16 -0.04 3.65 3.92 1va5A1 ALA 224 H 0.10 0.14 -0.17 -0.55 8.40 7.92 1va5A1 ALA 224 HA 0.16 0.05 0.47 -0.75 4.34 4.27 1va5A1 ALA 224 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1va5A1 LYS 225 H 0.08 0.53 -0.08 -0.55 8.42 8.40 1va5A1 LYS 225 HA 0.02 -0.00 0.61 -0.75 4.32 4.20 1va5A1 LYS 225 HB2 0.08 -0.00 0.18 -0.04 1.87 2.09 1va5A1 LYS 225 HB3 0.05 0.10 0.12 -0.04 1.79 2.02 1va5A1 LYS 225 HG2 0.01 0.13 0.08 -0.04 1.46 1.64 1va5A1 LYS 225 HG3 0.04 -0.02 0.13 -0.04 1.46 1.57 1va5A1 LYS 225 HD2 0.03 -0.09 -0.06 -0.04 1.69 1.53 1va5A1 LYS 225 HD3 0.04 -0.09 -0.18 -0.04 1.68 1.41 1va5A1 LYS 225 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 1va5A1 LYS 225 HE3 0.02 0.12 0.10 -0.04 2.99 3.20 1va5A1 PHE 226 H 0.22 0.69 0.12 -0.55 8.34 8.81 1va5A1 PHE 226 HA 0.03 0.07 0.46 -0.75 4.62 4.42 1va5A1 PHE 226 HB2 0.03 0.01 0.13 -0.04 3.15 3.28 1va5A1 PHE 226 HB3 0.04 0.03 0.19 -0.04 3.06 3.27 1va5A1 PHE 226 HD2 0.04 0.01 -0.02 -0.04 7.28 7.26 1va5A1 PHE 226 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 1va5A1 PHE 226 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1va5A1 LEU 227 H 0.15 0.65 0.04 -0.55 8.37 8.66 1va5A1 LEU 227 HA -0.12 0.01 0.45 -0.75 4.35 3.94 1va5A1 LEU 227 HB2 0.01 0.07 0.19 -0.04 1.64 1.87 1va5A1 LEU 227 HB3 -0.24 -0.04 0.02 -0.04 1.64 1.34 1va5A1 LEU 227 HG 0.19 0.07 0.12 -0.04 1.64 1.99 1va5A1 LEU 227 HD13 0.08 -0.02 0.00 -0.04 0.93 0.95 1va5A1 LEU 227 HD23 0.16 -0.01 0.04 -0.04 0.89 1.03 1va5A1 GLU 228 H 0.02 0.36 -0.21 -0.55 8.60 8.22 1va5A1 GLU 228 HA 0.03 -0.00 0.34 -0.75 4.29 3.91 1va5A1 GLU 228 HB2 0.06 -0.10 0.12 -0.04 2.09 2.13 1va5A1 GLU 228 HB3 -0.03 0.14 0.01 -0.04 1.99 2.07 1va5A1 GLU 228 HG2 -0.08 0.09 -0.38 -0.04 2.34 1.92 1va5A1 GLU 228 HG3 -0.07 0.29 -0.36 -0.04 2.34 2.17 1va5A1 GLY 229 H -0.08 0.45 -0.20 -0.55 8.43 8.05 1va5A1 GLY 229 HA2 -0.08 0.11 0.28 -0.51 4.01 3.80 1va5A1 GLY 229 HA3 -0.09 0.07 0.28 -0.51 4.01 3.77 1va5A1 LEU 230 H -0.29 0.56 -0.16 -0.55 8.37 7.93 1va5A1 LEU 230 HA -0.13 0.04 0.46 -0.75 4.35 3.96 1va5A1 LEU 230 HB2 -0.77 0.05 0.12 -0.04 1.64 1.00 1va5A1 LEU 230 HB3 -0.13 0.05 0.19 -0.04 1.64 1.71 1va5A1 LEU 230 HG 0.16 -0.04 -0.18 -0.04 1.64 1.54 1va5A1 LEU 230 HD13 -0.17 -0.01 0.02 -0.04 0.93 0.73 1va5A1 LEU 230 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.70 1va5A1 THR 231 H 0.05 0.65 0.03 -0.55 8.28 8.46 1va5A1 THR 231 HA 0.23 -0.04 0.42 -0.75 4.39 4.26 1va5A1 THR 231 HB 0.07 -0.03 0.08 -0.04 4.32 4.40 1va5A1 THR 231 HG23 -0.22 0.05 -0.09 -0.04 1.22 0.92 1va5A1 LEU 232 H -0.08 0.47 -0.51 -0.55 8.37 7.71 1va5A1 LEU 232 HA -0.23 -0.02 0.39 -0.75 4.35 3.73 1va5A1 LEU 232 HB2 -0.16 0.28 0.13 -0.04 1.64 1.85 1va5A1 LEU 232 HB3 -0.13 0.17 0.13 -0.04 1.64 1.76 1va5A1 LEU 232 HG -0.27 -0.11 -0.24 -0.04 1.64 0.98 1va5A1 LEU 232 HD13 -0.53 0.02 -0.03 -0.04 0.93 0.34 1va5A1 LEU 232 HD23 -0.14 0.01 -0.01 -0.04 0.89 0.70 1va5A1 ARG 233 H -0.04 0.46 -0.25 -0.55 8.46 8.07 1va5A1 ARG 233 HA -0.08 0.05 0.39 -0.75 4.34 3.94 1va5A1 ARG 233 HB2 0.06 0.08 0.12 -0.04 1.90 2.12 1va5A1 ARG 233 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.74 1va5A1 ARG 233 HG2 -0.05 -0.04 0.06 -0.04 1.67 1.60 1va5A1 ARG 233 HG3 -0.05 0.21 0.17 -0.04 1.67 1.96 1va5A1 ARG 233 HD2 -0.05 -0.00 0.05 -0.04 3.22 3.17 1va5A1 ARG 233 HD3 -0.03 0.00 0.09 -0.04 3.22 3.25 1va5A1 THR 234 H 0.05 0.28 -0.27 -0.55 8.28 7.80 1va5A1 THR 234 HA 0.09 0.06 0.41 -0.75 4.39 4.20 1va5A1 THR 234 HB -0.08 0.16 0.10 -0.04 4.32 4.46 1va5A1 THR 234 HG23 -0.04 -0.05 -0.16 -0.04 1.22 0.93 1va5A1 ASN 235 H -0.11 0.50 -0.16 -0.55 8.53 8.22 1va5A1 ASN 235 HA 0.07 -0.01 0.43 -0.75 4.76 4.48 1va5A1 ASN 235 HB2 -0.28 0.16 0.15 -0.04 2.88 2.87 1va5A1 ASN 235 HB3 -0.05 0.01 -0.10 -0.04 2.79 2.60 1va5A1 ASN 235 HD21 -0.21 0.17 -0.03 -0.04 7.03 6.92 1va5A1 ASN 235 HD22 -0.17 0.41 0.01 -0.04 7.74 7.95 1va5A1 GLN 236 H -0.21 0.58 -0.16 -0.55 8.47 8.13 1va5A1 GLN 236 HA -0.11 0.06 0.45 -0.75 4.36 4.00 1va5A1 GLN 236 HB2 -0.12 0.09 0.11 -0.04 2.15 2.19 1va5A1 GLN 236 HB3 -0.11 -0.04 0.02 -0.04 2.02 1.85 1va5A1 GLN 236 HG2 -0.46 -0.03 -0.00 -0.04 2.40 1.87 1va5A1 GLN 236 HG3 -0.47 0.31 0.05 -0.04 2.39 2.25 1va5A1 GLN 236 HE21 -0.11 -0.03 -0.04 -0.04 6.97 6.76 1va5A1 GLN 236 HE22 -0.18 0.02 -0.03 -0.04 7.69 7.46 1va5A1 THR 237 H 0.00 0.40 -0.25 -0.55 8.28 7.89 1va5A1 THR 237 HA -0.00 0.04 0.46 -0.75 4.39 4.13 1va5A1 THR 237 HB 0.06 0.08 0.12 -0.04 4.32 4.54 1va5A1 THR 237 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.14 1va5A1 PHE 238 H 0.20 0.38 -0.32 -0.55 8.34 8.05 1va5A1 PHE 238 HA 0.05 0.04 0.42 -0.75 4.62 4.37 1va5A1 PHE 238 HB2 0.04 0.02 0.07 -0.04 3.15 3.24 1va5A1 PHE 238 HB3 0.12 0.13 0.13 -0.04 3.06 3.39 1va5A1 PHE 238 HD2 0.18 0.01 -0.20 -0.04 7.28 7.24 1va5A1 PHE 238 HE2 -0.02 0.04 -0.31 -0.04 7.38 7.04 1va5A1 PHE 238 HZ 0.01 0.07 -0.13 -0.04 7.32 7.23 1va5A1 ARG 239 H 0.20 0.53 -0.18 -0.55 8.46 8.46 1va5A1 ARG 239 HA -0.50 0.01 0.32 -0.75 4.34 3.42 1va5A1 ARG 239 HB2 -0.15 0.04 0.10 -0.04 1.90 1.85 1va5A1 ARG 239 HB3 -0.07 0.13 0.14 -0.04 1.80 1.96 1va5A1 ARG 239 HG2 -1.06 -0.04 -0.03 -0.04 1.67 0.50 1va5A1 ARG 239 HG3 -1.35 -0.03 -0.03 -0.04 1.67 0.22 1va5A1 ARG 239 HD2 -0.15 0.04 -0.16 -0.04 3.22 2.91 1va5A1 ARG 239 HD3 -0.23 -0.01 -0.10 -0.04 3.22 2.84 1va5A1 ASP 240 H -0.05 0.48 -0.22 -0.55 8.40 8.06 1va5A1 ASP 240 HA -0.08 0.02 0.40 -0.75 4.63 4.21 1va5A1 ASP 240 HB2 -0.04 0.06 0.15 -0.04 2.71 2.85 1va5A1 ASP 240 HB3 -0.04 -0.04 0.00 -0.04 2.70 2.57 1va5A1 THR 241 H -0.07 0.57 -0.16 -0.55 8.28 8.06 1va5A1 THR 241 HA -0.07 -0.00 0.43 -0.75 4.39 3.99 1va5A1 THR 241 HB -0.17 0.08 0.15 -0.04 4.32 4.34 1va5A1 THR 241 HG23 -0.08 -0.01 -0.03 -0.04 1.22 1.05 1va5A1 TYR 242 H -0.12 0.66 -0.14 -0.55 8.29 8.14 1va5A1 TYR 242 HA -0.21 0.02 0.37 -0.75 4.56 3.99 1va5A1 TYR 242 HB2 -0.38 0.03 0.04 -0.04 3.06 2.72 1va5A1 TYR 242 HB3 -0.13 0.11 0.13 -0.04 2.98 3.05 1va5A1 TYR 242 HD2 0.05 0.04 -0.11 -0.04 7.15 7.08 1va5A1 TYR 242 HE2 0.10 0.02 -0.21 -0.04 6.85 6.72 1va5A1 ALA 243 H -0.02 0.52 -0.12 -0.55 8.40 8.22 1va5A1 ALA 243 HA -0.13 0.18 0.43 -0.75 4.34 4.06 1va5A1 ALA 243 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 1va5A1 ALA 244 H -0.08 0.53 -0.09 -0.55 8.40 8.21 1va5A1 ALA 244 HA -0.07 -0.00 0.42 -0.75 4.34 3.93 1va5A1 ALA 244 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.41 1va5A1 ASP 245 H -0.13 0.43 -0.42 -0.55 8.40 7.73 1va5A1 ASP 245 HA -0.09 0.07 0.66 -0.75 4.63 4.51 1va5A1 ASP 245 HB2 -0.15 0.10 0.10 -0.04 2.71 2.72 1va5A1 ASP 245 HB3 -0.11 -0.08 0.10 -0.04 2.70 2.57 1va5A1 GLY 246 H -0.16 0.46 -0.40 -0.55 8.43 7.78 1va5A1 GLY 246 HA2 -0.12 -0.01 0.27 -0.51 4.01 3.64 1va5A1 GLY 246 HA3 -0.12 0.10 0.75 -0.51 4.01 4.23 1va5A1 GLY 247 H -0.45 0.56 0.04 -0.55 8.43 8.04 1va5A1 GLY 247 HA2 -0.61 0.02 0.36 -0.51 4.01 3.27 1va5A1 GLY 247 HA3 -1.94 -0.05 0.16 -0.51 4.01 1.67 1va5A1 ARG 248 H -0.07 0.11 0.20 -0.55 8.46 8.14 1va5A1 ARG 248 HA 0.05 0.10 0.68 -0.75 4.34 4.41 1va5A1 ARG 248 HB2 0.00 -0.07 0.20 -0.04 1.90 2.00 1va5A1 ARG 248 HB3 -0.04 0.10 -0.14 -0.04 1.80 1.68 1va5A1 ARG 248 HG2 -0.05 0.14 0.02 -0.04 1.67 1.74 1va5A1 ARG 248 HG3 0.00 0.02 -0.10 -0.04 1.67 1.54 1va5A1 ARG 248 HD2 -0.01 -0.06 0.02 -0.04 3.22 3.13 1va5A1 ARG 248 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1va5A1 ASN 249 H 0.30 0.05 0.07 -0.55 8.53 8.40 1va5A1 ASN 249 HA 0.06 0.23 0.96 -0.75 4.76 5.26 1va5A1 ASN 249 HB2 0.06 -0.03 -0.11 -0.04 2.88 2.75 1va5A1 ASN 249 HB3 0.09 0.26 0.08 -0.04 2.79 3.18 1va5A1 ASN 249 HD21 0.02 -0.06 0.03 -0.04 7.03 6.97 1va5A1 ASN 249 HD22 0.03 0.43 -0.27 -0.04 7.74 7.88 1va5A1 GLY 250 H 0.19 0.12 -0.10 -0.55 8.43 8.09 1va5A1 GLY 250 HA2 -0.22 0.39 1.18 -0.51 4.01 4.85 1va5A1 GLY 250 HA3 -0.30 -0.07 0.25 -0.51 4.01 3.38 1va5A1 VAL 251 H -0.52 0.64 0.37 -0.55 8.24 8.19 1va5A1 VAL 251 HA -0.29 0.15 0.84 -0.75 4.13 4.08 1va5A1 VAL 251 HB -0.67 -0.05 0.21 -0.04 2.12 1.57 1va5A1 VAL 251 HG13 -0.95 -0.02 -0.14 -0.04 0.97 -0.18 1va5A1 VAL 251 HG23 -0.09 0.03 -0.13 -0.04 0.95 0.72 1va5A1 PHE 252 H -0.19 0.24 0.07 -0.55 8.34 7.90 1va5A1 PHE 252 HA -0.56 0.31 1.05 -0.75 4.62 4.66 1va5A1 PHE 252 HB2 -0.33 0.00 0.12 -0.04 3.15 2.90 1va5A1 PHE 252 HB3 -0.85 0.00 -0.02 -0.04 3.06 2.15 1va5A1 PHE 252 HD2 -0.16 0.04 -0.13 -0.04 7.28 6.99 1va5A1 PHE 252 HE2 0.13 -0.00 -0.15 -0.04 7.38 7.32 1va5A1 PHE 252 HZ -0.44 0.02 -0.13 -0.04 7.32 6.73 1va5A1 ASN 253 H -0.49 0.71 0.26 -0.55 8.53 8.46 1va5A1 ASN 253 HA -0.20 0.13 0.91 -0.75 4.76 4.84 1va5A1 ASN 253 HB2 0.09 -0.06 0.18 -0.04 2.88 3.05 1va5A1 ASN 253 HB3 0.16 -0.02 0.03 -0.04 2.79 2.91 1va5A1 ASN 253 HD21 -0.86 0.05 -0.13 -0.04 7.03 6.05 1va5A1 ASN 253 HD22 0.05 -0.05 -0.10 -0.04 7.74 7.60 1va5A1 PHE 254 H -0.05 0.21 -0.01 -0.55 8.34 7.94 1va5A1 PHE 254 HA -0.13 0.39 0.98 -0.75 4.62 5.11 1va5A1 PHE 254 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.18 1va5A1 PHE 254 HB3 -0.06 0.03 0.12 -0.04 3.06 3.11 1va5A1 PHE 254 HD2 -0.09 0.12 -0.02 -0.04 7.28 7.25 1va5A1 PHE 254 HE2 -0.05 -0.04 -0.21 -0.04 7.38 7.03 1va5A1 PHE 254 HZ 0.16 0.06 -0.20 -0.04 7.32 7.30 1va5A1 PRO 255 HA 0.08 0.13 0.51 -0.51 4.44 4.65 1va5A1 PRO 255 HB2 0.11 -0.00 -0.01 -0.04 2.28 2.34 1va5A1 PRO 255 HB3 0.12 0.02 0.05 -0.04 2.02 2.18 1va5A1 PRO 255 HG2 0.18 0.05 0.01 -0.04 2.03 2.22 1va5A1 PRO 255 HG3 0.34 0.00 -0.05 -0.04 2.03 2.28 1va5A1 PRO 255 HD2 0.07 0.27 -0.05 -0.04 3.68 3.93 1va5A1 PRO 255 HD3 0.20 0.01 -0.28 -0.04 3.65 3.53 1va5A1 PRO 256 HA 0.01 0.14 0.54 -0.51 4.44 4.62 1va5A1 PRO 256 HB2 0.02 0.00 0.23 -0.04 2.28 2.49 1va5A1 PRO 256 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 1va5A1 PRO 256 HG2 0.04 0.00 0.01 -0.04 2.03 2.04 1va5A1 PRO 256 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1va5A1 PRO 256 HD2 0.06 0.06 0.16 -0.04 3.68 3.91 1va5A1 PRO 256 HD3 0.05 0.17 0.19 -0.04 3.65 4.01 1va5A1 ASN 257 H 0.02 0.55 -0.46 -0.55 8.53 8.10 1va5A1 ASN 257 HA -0.03 0.15 0.54 -0.75 4.76 4.67 1va5A1 ASN 257 HB2 0.04 -0.02 0.10 -0.04 2.88 2.96 1va5A1 ASN 257 HB3 0.05 0.13 -0.22 -0.04 2.79 2.70 1va5A1 ASN 257 HD21 0.22 0.01 -0.13 -0.04 7.03 7.08 1va5A1 ASN 257 HD22 0.22 -0.10 -0.08 -0.04 7.74 7.74 1va5A1 GLY 258 H -0.21 0.48 0.09 -0.55 8.43 8.25 1va5A1 GLY 258 HA2 -1.72 -0.05 0.36 -0.51 4.01 2.09 1va5A1 GLY 258 HA3 -0.36 0.19 0.75 -0.51 4.01 4.07 1va5A1 THR 259 H -1.24 0.14 0.12 -0.55 8.28 6.74 1va5A1 THR 259 HA -0.14 0.22 0.80 -0.75 4.39 4.52 1va5A1 THR 259 HB -0.03 -0.05 -0.28 -0.04 4.32 3.92 1va5A1 THR 259 HG23 -0.10 0.03 -0.35 -0.04 1.22 0.76 1va5A1 HIS 260 H 0.08 0.66 0.22 -0.55 8.41 8.83 1va5A1 HIS 260 HA 0.02 0.09 0.49 -0.75 4.63 4.48 1va5A1 HIS 260 HB2 0.09 0.05 0.25 -0.04 3.26 3.61 1va5A1 HIS 260 HB3 0.10 -0.06 0.33 -0.04 3.20 3.52 1va5A1 HIS 260 HD2 0.29 -0.04 0.05 -0.04 6.97 7.23 1va5A1 HIS 260 HE1 -0.17 0.40 0.15 -0.04 7.75 8.09 1va5A1 SER 261 H -0.89 0.61 0.22 -0.55 8.46 7.85 1va5A1 SER 261 HA -0.80 0.14 0.75 -0.75 4.49 3.83 1va5A1 SER 261 HB2 -0.15 0.02 0.03 -0.04 3.95 3.82 1va5A1 SER 261 HB3 -0.12 0.06 -0.13 -0.04 3.93 3.70 1va5A1 TRP 262 H -0.21 0.18 0.13 -0.55 7.97 7.52 1va5A1 TRP 262 HA -0.14 -0.01 0.32 -0.75 4.62 4.04 1va5A1 TRP 262 HB2 -0.10 0.08 0.13 -0.04 3.23 3.30 1va5A1 TRP 262 HB3 -0.06 0.15 -0.05 -0.04 3.23 3.23 1va5A1 TRP 262 HD1 0.00 0.02 0.07 -0.04 7.22 7.28 1va5A1 TRP 262 HE1 0.07 -0.03 -0.00 -0.04 10.20 10.20 1va5A1 TRP 262 HE3 -0.36 0.02 -0.10 -0.04 7.59 7.11 1va5A1 TRP 262 HZ2 -0.17 -0.13 -0.02 -0.04 7.44 7.07 1va5A1 TRP 262 HZ3 -2.74 0.07 -0.19 -0.04 7.13 4.23 1va5A1 TRP 262 HH2 -0.80 -0.05 -0.12 -0.04 7.19 6.19 1va5A1 PRO 263 HA -0.07 0.18 0.45 -0.51 4.44 4.49 1va5A1 PRO 263 HB2 -0.74 -0.12 -0.10 -0.04 2.28 1.29 1va5A1 PRO 263 HB3 -0.29 0.14 0.09 -0.04 2.02 1.92 1va5A1 PRO 263 HG2 -0.13 0.06 0.02 -0.04 2.03 1.94 1va5A1 PRO 263 HG3 -0.06 0.16 0.10 -0.04 2.03 2.19 1va5A1 PRO 263 HD2 -0.17 -0.04 -0.24 -0.04 3.68 3.20 1va5A1 PRO 263 HD3 0.03 0.06 0.10 -0.04 3.65 3.80 1va5A1 TYR 264 H -0.35 0.21 -0.24 -0.55 8.29 7.36 1va5A1 TYR 264 HA -0.08 0.10 0.48 -0.75 4.56 4.30 1va5A1 TYR 264 HB2 -0.40 0.13 0.11 -0.04 3.06 2.87 1va5A1 TYR 264 HB3 -0.05 0.03 0.03 -0.04 2.98 2.95 1va5A1 TYR 264 HD2 -0.17 0.11 -0.00 -0.04 7.15 7.05 1va5A1 TYR 264 HE2 -0.05 0.08 -0.11 -0.04 6.85 6.74 1va5A1 TRP 265 H -0.33 0.28 -0.12 -0.55 7.97 7.25 1va5A1 TRP 265 HA -0.03 0.04 0.40 -0.75 4.62 4.28 1va5A1 TRP 265 HB2 -0.29 0.07 0.03 -0.04 3.23 3.00 1va5A1 TRP 265 HB3 -0.17 0.01 -0.05 -0.04 3.23 2.98 1va5A1 TRP 265 HD1 0.01 0.00 -0.16 -0.04 7.22 7.03 1va5A1 TRP 265 HE1 -0.12 -0.02 -0.17 -0.04 10.20 9.85 1va5A1 TRP 265 HE3 -2.02 0.04 -0.18 -0.04 7.59 5.38 1va5A1 TRP 265 HZ2 -1.39 0.01 -0.08 -0.04 7.44 5.94 1va5A1 TRP 265 HZ3 -1.82 -0.02 -0.14 -0.04 7.13 5.11 1va5A1 TRP 265 HH2 -0.69 0.04 -0.19 -0.04 7.19 6.31 1va5A1 ASN 266 H 0.22 0.57 -0.26 -0.55 8.53 8.51 1va5A1 ASN 266 HA 0.53 0.03 0.38 -0.75 4.76 4.95 1va5A1 ASN 266 HB2 0.30 0.01 0.06 -0.04 2.88 3.20 1va5A1 ASN 266 HB3 0.13 0.15 0.12 -0.04 2.79 3.15 1va5A1 ASN 266 HD21 0.17 0.03 -0.11 -0.04 7.03 7.08 1va5A1 ASN 266 HD22 0.35 -0.06 -0.01 -0.04 7.74 7.98 1va5A1 GLU 267 H 0.06 0.35 -0.19 -0.55 8.60 8.27 1va5A1 GLU 267 HA 0.05 0.06 0.41 -0.75 4.29 4.06 1va5A1 GLU 267 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 1va5A1 GLU 267 HB3 0.02 0.09 0.15 -0.04 1.99 2.21 1va5A1 GLU 267 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 1va5A1 GLU 267 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.28 1va5A1 GLN 268 H 0.06 0.41 -0.29 -0.55 8.47 8.10 1va5A1 GLN 268 HA 0.13 0.04 0.42 -0.75 4.36 4.20 1va5A1 GLN 268 HB2 0.07 0.09 0.09 -0.04 2.15 2.35 1va5A1 GLN 268 HB3 0.18 -0.01 -0.08 -0.04 2.02 2.08 1va5A1 GLN 268 HG2 -0.47 0.07 -0.01 -0.04 2.40 1.95 1va5A1 GLN 268 HG3 -0.96 -0.09 -0.05 -0.04 2.39 1.25 1va5A1 GLN 268 HE21 0.24 0.02 -0.08 -0.04 6.97 7.11 1va5A1 GLN 268 HE22 0.02 -0.03 -0.12 -0.04 7.69 7.52 1va5A1 LEU 269 H 0.16 0.42 -0.25 -0.55 8.37 8.16 1va5A1 LEU 269 HA -0.16 0.02 0.30 -0.75 4.35 3.75 1va5A1 LEU 269 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 1va5A1 LEU 269 HB3 0.14 0.12 0.09 -0.04 1.64 1.95 1va5A1 LEU 269 HG 0.04 0.06 -0.30 -0.04 1.64 1.40 1va5A1 LEU 269 HD13 -0.71 -0.01 -0.09 -0.04 0.93 0.09 1va5A1 LEU 269 HD23 -0.48 -0.02 -0.11 -0.04 0.89 0.24 1va5A1 VAL 270 H 0.06 0.43 -0.31 -0.55 8.24 7.87 1va5A1 VAL 270 HA 0.01 0.09 0.43 -0.75 4.13 3.91 1va5A1 VAL 270 HB 0.03 0.10 0.12 -0.04 2.12 2.33 1va5A1 VAL 270 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.82 1va5A1 VAL 270 HG23 0.06 0.06 -0.00 -0.04 0.95 1.03 1va5A1 ALA 271 H 0.01 0.43 -0.13 -0.55 8.40 8.17 1va5A1 ALA 271 HA 0.05 0.02 0.38 -0.75 4.34 4.03 1va5A1 ALA 271 HB3 0.25 0.00 0.08 -0.04 1.41 1.70 1va5A1 MET 272 H -0.42 0.51 -0.34 -0.55 8.47 7.67 1va5A1 MET 272 HA -0.98 0.07 0.55 -0.75 4.52 3.40 1va5A1 MET 272 HB2 -1.09 -0.05 0.02 -0.04 2.15 0.99 1va5A1 MET 272 HB3 -2.29 -0.01 -0.01 -0.04 2.03 -0.32 1va5A1 MET 272 HG2 -0.43 0.16 0.05 -0.04 2.63 2.37 1va5A1 MET 272 HG3 -0.34 0.03 -0.35 -0.04 2.56 1.85 1va5A1 MET 272 HE3 -0.54 -0.03 -0.25 -0.04 2.10 1.23 1va5A1 LYS 273 H -0.19 0.41 -0.44 -0.55 8.42 7.65 1va5A1 LYS 273 HA -0.15 0.03 0.29 -0.75 4.32 3.73 1va5A1 LYS 273 HB2 -0.41 0.10 0.14 -0.04 1.87 1.65 1va5A1 LYS 273 HB3 -0.24 -0.00 0.12 -0.04 1.79 1.62 1va5A1 LYS 273 HG2 -0.36 -0.04 -0.22 -0.04 1.46 0.81 1va5A1 LYS 273 HG3 -0.97 -0.04 -0.01 -0.04 1.46 0.40 1va5A1 LYS 273 HD2 -0.60 0.01 0.01 -0.04 1.69 1.07 1va5A1 LYS 273 HD3 -0.87 0.04 -0.02 -0.04 1.68 0.79 1va5A1 LYS 273 HE2 -0.22 -0.03 0.03 -0.04 2.99 2.72 1va5A1 LYS 273 HE3 -0.22 -0.07 -0.04 -0.04 2.99 2.63 1va5A1 ALA 274 H -0.08 0.23 -0.14 -0.55 8.40 7.87 1va5A1 ALA 274 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1va5A1 ALA 274 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1va5A1 ASP 275 H 0.01 0.15 -0.43 -0.55 8.40 7.59 1va5A1 ASP 275 HA 0.17 0.03 0.37 -0.75 4.63 4.44 1va5A1 ASP 275 HB2 0.30 -0.03 0.07 -0.04 2.71 3.00 1va5A1 ASP 275 HB3 0.13 0.11 0.05 -0.04 2.70 2.95 1va5A1 ILE 276 H -0.15 0.61 -0.11 -0.55 8.25 8.05 1va5A1 ILE 276 HA -0.43 0.04 0.38 -0.75 4.18 3.41 1va5A1 ILE 276 HB -0.19 0.12 0.06 -0.04 1.89 1.84 1va5A1 ILE 276 HG12 -1.53 -0.03 -0.11 -0.04 1.49 -0.23 1va5A1 ILE 276 HG13 -0.51 0.13 -0.06 -0.04 1.21 0.73 1va5A1 ILE 276 HG23 -0.26 -0.01 -0.23 -0.04 0.93 0.40 1va5A1 ILE 276 HD13 -0.30 -0.03 -0.17 -0.04 0.88 0.34 1va5A1 GLN 277 H -0.08 0.60 -0.09 -0.55 8.47 8.35 1va5A1 GLN 277 HA -0.08 0.05 0.31 -0.75 4.36 3.89 1va5A1 GLN 277 HB2 -0.11 0.02 0.14 -0.04 2.15 2.16 1va5A1 GLN 277 HB3 -0.19 -0.01 -0.03 -0.04 2.02 1.75 1va5A1 GLN 277 HG2 -0.12 0.11 0.01 -0.04 2.40 2.36 1va5A1 GLN 277 HG3 -0.14 0.14 0.03 -0.04 2.39 2.38 1va5A1 GLN 277 HE21 -0.14 -0.08 0.02 -0.04 6.97 6.73 1va5A1 GLN 277 HE22 -0.14 0.43 0.15 -0.04 7.69 8.09 1va5A1 HIS 278 H 0.11 0.53 -0.21 -0.55 8.41 8.30 1va5A1 HIS 278 HA 0.01 -0.02 0.36 -0.75 4.63 4.22 1va5A1 HIS 278 HB2 0.04 0.11 0.12 -0.04 3.26 3.49 1va5A1 HIS 278 HB3 0.03 -0.05 -0.00 -0.04 3.20 3.14 1va5A1 HIS 278 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 1va5A1 HIS 278 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 1va5A1 VAL 279 H 0.12 0.42 -0.23 -0.55 8.24 7.99 1va5A1 VAL 279 HA 0.10 0.04 0.51 -0.75 4.13 4.03 1va5A1 VAL 279 HB 0.22 0.02 0.12 -0.04 2.12 2.44 1va5A1 VAL 279 HG13 0.19 -0.00 -0.11 -0.04 0.97 1.01 1va5A1 VAL 279 HG23 0.24 0.03 0.03 -0.04 0.95 1.21 1va5A1 LEU 280 H -0.02 0.72 -0.00 -0.55 8.37 8.53 1va5A1 LEU 280 HA -0.09 0.14 0.67 -0.75 4.35 4.31 1va5A1 LEU 280 HB2 -0.06 0.01 0.00 -0.04 1.64 1.55 1va5A1 LEU 280 HB3 -0.16 0.05 0.05 -0.04 1.64 1.55 1va5A1 LEU 280 HG -0.12 -0.02 -0.04 -0.04 1.64 1.41 1va5A1 LEU 280 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.70 1va5A1 LEU 280 HD23 -0.01 0.04 -0.28 -0.04 0.89 0.60 1va5A1 ASN 281 H -0.03 0.50 -0.09 -0.55 8.53 8.36 1va5A1 ASN 281 HA 0.03 0.17 0.93 -0.75 4.76 5.14 1va5A1 ASN 281 HB2 -0.06 0.20 0.13 -0.04 2.88 3.11 1va5A1 ASN 281 HB3 -0.02 -0.09 0.19 -0.04 2.79 2.82 1va5A1 ASN 281 HD21 0.02 0.20 -0.04 -0.04 7.03 7.18 1va5A1 ASN 281 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 1va5A1 GLY 282 H 0.00 0.21 -0.46 -0.55 8.43 7.63 1va5A1 GLY 282 HA2 0.04 0.20 0.23 -0.51 4.01 3.96 1va5A1 GLY 282 HA3 0.02 -0.02 0.13 -0.51 4.01 3.63