============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 2 1.000 131.564 11.966 83.481 -99.200 -91.000 PHE 3 1.000 128.720 7.528 88.392 -99.200 -91.000 TYR 13 0.840 131.885 0.655 76.295 -99.200 -91.000 TYR 18 0.840 123.599 1.752 62.728 -99.200 -91.000 PHE 23 1.000 132.233 3.893 57.710 -99.200 -91.000 PHE 26 1.000 129.113 9.236 52.887 -99.200 -91.000 TRP 27 1.040 133.343 7.769 54.948 -99.200 -91.000 TRP6 27 1.020 133.469 10.132 55.101 -99.200 -91.000 PHE 37 1.000 135.547 19.808 42.047 -99.200 -91.000 PHE 43 1.000 152.219 24.614 50.960 -99.200 -91.000 HIS 48 0.900 156.082 41.957 63.874 -99.200 -91.000 TYR 55 0.840 156.406 29.058 53.774 -99.200 -91.000 PHE 59 1.000 143.588 22.169 52.476 -99.200 -91.000 TYR 62 0.840 132.050 18.124 49.986 -99.200 -91.000 TRP 70 1.040 147.845 30.390 60.356 -99.200 -91.000 TRP6 70 1.020 147.928 32.311 58.970 -99.200 -91.000 TYR 87 0.840 143.484 17.111 60.613 -99.200 -91.000 TYR 90 0.840 131.338 22.429 67.908 -99.200 -91.000 PHE 96 1.000 145.930 36.636 65.473 -99.200 -91.000 HIS 98 0.900 150.384 35.105 67.798 -99.200 -91.000 TRP 100 1.040 147.949 27.427 65.278 -99.200 -91.000 TRP6 100 1.020 146.384 25.950 66.277 -99.200 -91.000 PHE 102 1.000 154.700 20.756 71.870 -99.200 -91.000 TRP 103 1.040 153.134 19.242 67.360 -99.200 -91.000 TRP6 103 1.020 154.381 17.422 68.233 -99.200 -91.000 TYR 107 0.840 158.017 16.268 64.941 -99.200 -91.000 PHE 110 1.000 148.349 21.984 55.719 -99.200 -91.000 TRP 120 1.040 138.344 27.413 70.761 -99.200 -91.000 TRP6 120 1.020 140.647 27.033 70.403 -99.200 -91.000 TYR 128 0.840 132.334 27.618 49.728 -99.200 -91.000 TYR 137 0.840 120.113 23.358 69.821 -99.200 -91.000 PHE 140 1.000 129.775 25.313 63.246 -99.200 -91.000 TYR 150 0.840 126.793 15.413 60.356 -99.200 -91.000 TYR 151 0.840 130.691 21.385 59.781 -99.200 -91.000 TYR 152 0.840 131.819 17.423 62.449 -99.200 -91.000 PHE 156 1.000 134.897 13.291 59.868 -99.200 -91.000 PHE 169 1.000 156.856 23.963 52.412 -99.200 -91.000 PHE 208 1.000 132.400 16.520 70.009 -99.200 -91.000 HIS 211 0.900 129.418 4.055 72.045 -99.200 -91.000 PHE 212 1.000 128.709 11.336 66.660 -99.200 -91.000 HIS 222 0.900 125.338 22.941 74.149 -99.200 -91.000 TYR 224 0.840 129.726 13.766 72.054 -99.200 -91.000 PHE 230 1.000 117.735 17.617 64.239 -99.200 -91.000 HIS 234 0.900 113.536 18.623 63.863 -99.200 -91.000 PHE 242 1.000 121.379 8.617 67.867 -99.200 -91.000 TYR 247 0.840 126.524 6.149 56.114 -99.200 -91.000 PHE 248 1.000 129.257 11.674 58.210 -99.200 -91.000 PHE 253 1.000 135.489 7.656 59.762 -99.200 -91.000 PHE 263 1.000 143.353 6.420 70.098 -99.200 -91.000 PHE 277 1.000 139.920 3.528 78.242 -99.200 -91.000 TYR 280 0.840 143.911 2.312 73.283 -99.200 -91.000 TYR 282 0.840 134.986 -2.072 68.449 -99.200 -91.000 TYR 283 0.840 144.163 3.374 65.737 -99.200 -91.000 TYR 292 0.840 147.383 12.242 81.008 -99.200 -91.000 TYR 294 0.840 143.116 11.109 90.690 -99.200 -91.000 HIS 297 0.900 137.449 17.902 76.173 -99.200 -91.000 PHE 303 1.000 152.798 16.560 84.067 -99.200 -91.000 PHE 311 1.000 153.376 7.031 69.541 -99.200 -91.000 PHE 316 1.000 157.542 9.565 62.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vlqG1 ALA 2 HA 0.09 -0.02 0.15 -0.75 4.34 3.81 1vlqG1 ALA 2 HB3 0.12 -0.02 0.02 -0.04 1.41 1.49 1vlqG1 PHE 3 H 0.26 0.09 0.07 -0.55 8.34 8.20 1vlqG1 PHE 3 HA 0.12 -0.01 0.08 -0.75 4.62 4.05 1vlqG1 PHE 3 HB2 0.04 -0.06 0.10 -0.04 3.15 3.19 1vlqG1 PHE 3 HB3 0.06 -0.02 0.04 -0.04 3.06 3.11 1vlqG1 PHE 3 HD2 0.01 0.03 -0.13 -0.04 7.28 7.15 1vlqG1 PHE 3 HE2 -0.02 0.08 -0.00 -0.04 7.38 7.39 1vlqG1 PHE 3 HZ -0.03 -0.14 -0.01 -0.04 7.32 7.10 1vlqG1 PHE 4 H -1.02 0.21 0.18 -0.55 8.34 7.16 1vlqG1 PHE 4 HA -0.38 0.09 0.66 -0.75 4.62 4.24 1vlqG1 PHE 4 HB2 -0.17 -0.01 0.10 -0.04 3.15 3.03 1vlqG1 PHE 4 HB3 -0.14 0.16 -0.19 -0.04 3.06 2.85 1vlqG1 PHE 4 HD2 -0.14 0.21 -0.05 -0.04 7.28 7.25 1vlqG1 PHE 4 HE2 -0.08 -0.04 -0.03 -0.04 7.38 7.19 1vlqG1 PHE 4 HZ -0.07 -0.04 -0.01 -0.04 7.32 7.16 1vlqG1 ASP 5 H -0.23 0.19 0.12 -0.55 8.40 7.93 1vlqG1 ASP 5 HA -0.42 0.13 0.74 -0.75 4.63 4.33 1vlqG1 ASP 5 HB2 -0.04 0.09 0.10 -0.04 2.71 2.82 1vlqG1 ASP 5 HB3 -0.05 0.13 0.12 -0.04 2.70 2.86 1vlqG1 LEU 6 H -0.16 0.02 0.10 -0.55 8.37 7.77 1vlqG1 LEU 6 HA -0.07 0.11 0.51 -0.75 4.35 4.14 1vlqG1 LEU 6 HB2 -0.19 -0.05 -0.05 -0.04 1.64 1.31 1vlqG1 LEU 6 HB3 -0.14 0.04 -0.02 -0.04 1.64 1.48 1vlqG1 LEU 6 HG -0.25 -0.07 0.05 -0.04 1.64 1.33 1vlqG1 LEU 6 HD13 -0.53 0.01 -0.09 -0.04 0.93 0.28 1vlqG1 LEU 6 HD23 -0.12 0.02 -0.01 -0.04 0.89 0.73 1vlqG1 PRO 7 HA -0.04 0.15 0.49 -0.51 4.44 4.53 1vlqG1 PRO 7 HB2 -0.05 -0.16 0.01 -0.04 2.28 2.04 1vlqG1 PRO 7 HB3 -0.04 0.08 0.14 -0.04 2.02 2.15 1vlqG1 PRO 7 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 1vlqG1 PRO 7 HG3 -0.02 0.13 0.10 -0.04 2.03 2.20 1vlqG1 PRO 7 HD2 -0.06 0.04 0.18 -0.04 3.68 3.80 1vlqG1 PRO 7 HD3 -0.02 0.20 0.23 -0.04 3.65 4.01 1vlqG1 LEU 8 H -0.06 0.20 0.17 -0.55 8.37 8.12 1vlqG1 LEU 8 HA -0.18 0.11 0.27 -0.75 4.35 3.80 1vlqG1 LEU 8 HB2 -0.06 0.06 0.13 -0.04 1.64 1.72 1vlqG1 LEU 8 HB3 -0.07 -0.02 0.11 -0.04 1.64 1.62 1vlqG1 LEU 8 HG -0.09 0.03 -0.18 -0.04 1.64 1.36 1vlqG1 LEU 8 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 1vlqG1 LEU 8 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1vlqG1 GLU 9 H -0.08 0.06 -0.19 -0.55 8.60 7.85 1vlqG1 GLU 9 HA -0.08 0.13 0.37 -0.75 4.29 3.95 1vlqG1 GLU 9 HB2 -0.05 0.08 -0.04 -0.04 2.09 2.05 1vlqG1 GLU 9 HB3 -0.05 0.02 0.06 -0.04 1.99 1.98 1vlqG1 GLU 9 HG2 -0.06 -0.17 -0.06 -0.04 2.34 2.01 1vlqG1 GLU 9 HG3 -0.04 0.08 -0.05 -0.04 2.34 2.28 1vlqG1 GLU 10 H -0.09 0.08 -0.33 -0.55 8.60 7.71 1vlqG1 GLU 10 HA -0.05 0.13 0.55 -0.75 4.29 4.16 1vlqG1 GLU 10 HB2 -0.09 0.10 0.03 -0.04 2.09 2.09 1vlqG1 GLU 10 HB3 -0.07 0.00 -0.08 -0.04 1.99 1.80 1vlqG1 GLU 10 HG2 -0.03 0.05 -0.03 -0.04 2.34 2.29 1vlqG1 GLU 10 HG3 -0.05 -0.09 -0.04 -0.04 2.34 2.12 1vlqG1 LEU 11 H -0.21 0.52 -0.14 -0.55 8.37 7.98 1vlqG1 LEU 11 HA -0.20 -0.01 0.39 -0.75 4.35 3.77 1vlqG1 LEU 11 HB2 -0.65 0.07 0.05 -0.04 1.64 1.08 1vlqG1 LEU 11 HB3 -1.35 -0.01 -0.11 -0.04 1.64 0.13 1vlqG1 LEU 11 HG -0.19 0.12 -0.30 -0.04 1.64 1.22 1vlqG1 LEU 11 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1vlqG1 LEU 11 HD23 -0.06 -0.03 -0.17 -0.04 0.89 0.58 1vlqG1 LYS 12 H -0.32 0.46 -0.32 -0.55 8.42 7.68 1vlqG1 LYS 12 HA -0.21 0.07 0.30 -0.75 4.32 3.73 1vlqG1 LYS 12 HB2 -0.12 0.08 0.04 -0.04 1.87 1.83 1vlqG1 LYS 12 HB3 -0.03 0.01 0.02 -0.04 1.79 1.74 1vlqG1 LYS 12 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1vlqG1 LYS 12 HG3 -0.28 0.02 -0.01 -0.04 1.46 1.15 1vlqG1 LYS 12 HD2 -0.07 -0.07 -0.11 -0.04 1.69 1.40 1vlqG1 LYS 12 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 1vlqG1 LYS 12 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1vlqG1 LYS 12 HE3 0.03 0.02 -0.04 -0.04 2.99 2.97 1vlqG1 LYS 13 H -0.07 0.20 -0.60 -0.55 8.42 7.40 1vlqG1 LYS 13 HA -0.02 0.21 0.80 -0.75 4.32 4.55 1vlqG1 LYS 13 HB2 -0.01 -0.00 0.01 -0.04 1.87 1.82 1vlqG1 LYS 13 HB3 -0.02 -0.06 0.11 -0.04 1.79 1.78 1vlqG1 LYS 13 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.35 1vlqG1 LYS 13 HG3 -0.04 0.08 -0.09 -0.04 1.46 1.37 1vlqG1 LYS 13 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.58 1vlqG1 LYS 13 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1vlqG1 LYS 13 HE2 -0.03 0.06 0.01 -0.04 2.99 3.00 1vlqG1 LYS 13 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1vlqG1 TYR 14 H 0.08 0.38 -0.33 -0.55 8.29 7.87 1vlqG1 TYR 14 HA -0.03 -0.08 0.37 -0.75 4.56 4.06 1vlqG1 TYR 14 HB2 -0.04 0.01 0.06 -0.04 3.06 3.05 1vlqG1 TYR 14 HB3 0.02 0.12 0.14 -0.04 2.98 3.21 1vlqG1 TYR 14 HD2 0.07 0.04 -0.03 -0.04 7.15 7.20 1vlqG1 TYR 14 HE2 0.18 -0.00 -0.07 -0.04 6.85 6.92 1vlqG1 ARG 15 H -0.18 0.08 0.04 -0.55 8.46 7.85 1vlqG1 ARG 15 HA -0.33 0.20 0.71 -0.75 4.34 4.16 1vlqG1 ARG 15 HB2 -0.18 -0.02 0.06 -0.04 1.90 1.73 1vlqG1 ARG 15 HB3 -0.30 -0.04 0.07 -0.04 1.80 1.49 1vlqG1 ARG 15 HG2 -0.66 0.07 -0.12 -0.04 1.67 0.92 1vlqG1 ARG 15 HG3 -0.24 0.05 -0.49 -0.04 1.67 0.95 1vlqG1 ARG 15 HD2 -0.20 -0.02 -0.09 -0.04 3.22 2.87 1vlqG1 ARG 15 HD3 -0.26 -0.11 -0.05 -0.04 3.22 2.76 1vlqG1 PRO 16 HA -0.11 0.01 0.37 -0.51 4.44 4.20 1vlqG1 PRO 16 HB2 -0.13 0.07 -0.02 -0.04 2.28 2.16 1vlqG1 PRO 16 HB3 -0.15 -0.03 0.05 -0.04 2.02 1.84 1vlqG1 PRO 16 HG2 -0.50 0.02 -0.06 -0.04 2.03 1.45 1vlqG1 PRO 16 HG3 -0.68 -0.03 -0.02 -0.04 2.03 1.26 1vlqG1 PRO 16 HD2 -0.32 0.22 0.02 -0.04 3.68 3.56 1vlqG1 PRO 16 HD3 -1.68 0.07 -0.18 -0.04 3.65 1.81 1vlqG1 GLU 17 H -0.02 0.03 0.14 -0.55 8.60 8.20 1vlqG1 GLU 17 HA 0.00 0.10 0.48 -0.75 4.29 4.12 1vlqG1 GLU 17 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.17 1vlqG1 GLU 17 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.92 1vlqG1 GLU 17 HG2 -0.01 0.23 -0.08 -0.04 2.34 2.44 1vlqG1 GLU 17 HG3 -0.01 0.00 0.06 -0.04 2.34 2.36 1vlqG1 ARG 18 H -0.09 0.14 0.17 -0.55 8.46 8.13 1vlqG1 ARG 18 HA -0.18 0.03 0.56 -0.75 4.34 3.99 1vlqG1 ARG 18 HB2 -0.24 -0.00 0.07 -0.04 1.90 1.69 1vlqG1 ARG 18 HB3 -0.31 -0.02 -0.07 -0.04 1.80 1.36 1vlqG1 ARG 18 HG2 -0.66 -0.03 -0.12 -0.04 1.67 0.82 1vlqG1 ARG 18 HG3 -0.78 0.09 -0.00 -0.04 1.67 0.94 1vlqG1 ARG 18 HD2 -0.57 -0.10 -0.18 -0.04 3.22 2.32 1vlqG1 ARG 18 HD3 -1.51 0.12 -0.08 -0.04 3.22 1.70 1vlqG1 TYR 19 H -0.04 0.16 0.13 -0.55 8.29 7.99 1vlqG1 TYR 19 HA -0.09 0.17 0.75 -0.75 4.56 4.63 1vlqG1 TYR 19 HB2 -0.05 0.06 -0.01 -0.04 3.06 3.02 1vlqG1 TYR 19 HB3 -0.04 -0.06 0.08 -0.04 2.98 2.92 1vlqG1 TYR 19 HD2 -0.02 0.00 -0.02 -0.04 7.15 7.07 1vlqG1 TYR 19 HE2 0.01 -0.00 -0.25 -0.04 6.85 6.57 1vlqG1 GLU 20 H -0.12 0.34 0.10 -0.55 8.60 8.38 1vlqG1 GLU 20 HA -0.73 0.08 0.36 -0.75 4.29 3.24 1vlqG1 GLU 20 HB2 -0.39 -0.02 0.11 -0.04 2.09 1.76 1vlqG1 GLU 20 HB3 -0.47 0.08 -0.03 -0.04 1.99 1.53 1vlqG1 GLU 20 HG2 -0.24 -0.06 -0.10 -0.04 2.34 1.89 1vlqG1 GLU 20 HG3 -0.21 0.10 -0.31 -0.04 2.34 1.87 1vlqG1 GLU 21 H -0.53 0.14 0.08 -0.55 8.60 7.75 1vlqG1 GLU 21 HA -0.04 0.15 0.63 -0.75 4.29 4.28 1vlqG1 GLU 21 HB2 -0.42 0.02 0.05 -0.04 2.09 1.71 1vlqG1 GLU 21 HB3 0.00 -0.09 0.09 -0.04 1.99 1.96 1vlqG1 GLU 21 HG2 -0.27 0.02 0.00 -0.04 2.34 2.05 1vlqG1 GLU 21 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 1vlqG1 LYS 22 H 0.02 0.16 0.17 -0.55 8.42 8.22 1vlqG1 LYS 22 HA 0.01 0.16 0.40 -0.75 4.32 4.14 1vlqG1 LYS 22 HB2 0.03 0.06 0.13 -0.04 1.87 2.05 1vlqG1 LYS 22 HB3 0.03 0.02 0.17 -0.04 1.79 1.96 1vlqG1 ASP 23 H 0.08 0.03 -0.35 -0.55 8.40 7.61 1vlqG1 ASP 23 HA 0.11 0.23 0.75 -0.75 4.63 4.97 1vlqG1 ASP 23 HB2 0.12 -0.01 0.14 -0.04 2.71 2.91 1vlqG1 ASP 23 HB3 0.09 0.04 -0.01 -0.04 2.70 2.78 1vlqG1 PHE 24 H 0.17 0.50 -0.38 -0.55 8.34 8.08 1vlqG1 PHE 24 HA 0.17 0.02 0.38 -0.75 4.62 4.44 1vlqG1 PHE 24 HB2 -0.22 0.02 0.10 -0.04 3.15 3.01 1vlqG1 PHE 24 HB3 -0.03 0.01 0.06 -0.04 3.06 3.06 1vlqG1 PHE 24 HD2 -0.14 -0.07 -0.18 -0.04 7.28 6.84 1vlqG1 PHE 24 HE2 -0.21 0.08 -0.04 -0.04 7.38 7.17 1vlqG1 PHE 24 HZ -1.39 0.00 -0.19 -0.04 7.32 5.70 1vlqG1 ASP 25 H 0.31 0.18 -0.12 -0.55 8.40 8.22 1vlqG1 ASP 25 HA 0.38 0.16 0.43 -0.75 4.63 4.85 1vlqG1 ASP 25 HB2 0.16 -0.04 0.06 -0.04 2.71 2.85 1vlqG1 ASP 25 HB3 0.17 0.05 -0.01 -0.04 2.70 2.88 1vlqG1 GLU 26 H 0.15 0.06 -0.24 -0.55 8.60 8.03 1vlqG1 GLU 26 HA 0.08 0.07 0.42 -0.75 4.29 4.11 1vlqG1 GLU 26 HB2 0.08 0.02 0.10 -0.04 2.09 2.24 1vlqG1 GLU 26 HB3 0.10 0.01 0.14 -0.04 1.99 2.20 1vlqG1 GLU 26 HG2 0.04 0.02 -0.21 -0.04 2.34 2.15 1vlqG1 GLU 26 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 1vlqG1 PHE 27 H 0.17 0.68 -0.10 -0.55 8.34 8.54 1vlqG1 PHE 27 HA -0.18 -0.03 0.38 -0.75 4.62 4.03 1vlqG1 PHE 27 HB2 -0.22 -0.08 0.08 -0.04 3.15 2.89 1vlqG1 PHE 27 HB3 -0.32 0.20 0.17 -0.04 3.06 3.07 1vlqG1 PHE 27 HD2 -1.26 0.03 -0.06 -0.04 7.28 5.95 1vlqG1 PHE 27 HE2 -1.19 -0.02 -0.14 -0.04 7.38 5.98 1vlqG1 PHE 27 HZ -0.29 0.16 -0.10 -0.04 7.32 7.04 1vlqG1 TRP 28 H 0.12 0.41 -0.20 -0.55 7.97 7.75 1vlqG1 TRP 28 HA -0.19 0.03 0.48 -0.75 4.62 4.18 1vlqG1 TRP 28 HB2 0.04 0.08 0.15 -0.04 3.23 3.46 1vlqG1 TRP 28 HB3 0.07 0.02 0.01 -0.04 3.23 3.28 1vlqG1 TRP 28 HD1 -0.76 0.10 0.03 -0.04 7.22 6.56 1vlqG1 TRP 28 HE1 -0.61 0.26 0.14 -0.04 10.20 9.96 1vlqG1 TRP 28 HE3 0.06 -0.04 0.04 -0.04 7.59 7.61 1vlqG1 TRP 28 HZ2 0.19 0.07 -0.03 -0.04 7.44 7.63 1vlqG1 TRP 28 HZ3 0.25 0.02 0.02 -0.04 7.13 7.37 1vlqG1 TRP 28 HH2 0.67 -0.04 0.00 -0.04 7.19 7.79 1vlqG1 GLU 29 H 0.16 0.65 0.03 -0.55 8.60 8.89 1vlqG1 GLU 29 HA 0.10 0.06 0.48 -0.75 4.29 4.18 1vlqG1 GLU 29 HB2 0.06 0.04 0.22 -0.04 2.09 2.37 1vlqG1 GLU 29 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.93 1vlqG1 GLU 29 HG2 0.07 -0.00 0.04 -0.04 2.34 2.42 1vlqG1 GLU 29 HG3 0.12 0.08 0.07 -0.04 2.34 2.57 1vlqG1 GLU 30 H -0.04 0.66 -0.09 -0.55 8.60 8.59 1vlqG1 GLU 30 HA -0.03 0.00 0.40 -0.75 4.29 3.90 1vlqG1 GLU 30 HB2 -0.15 0.11 0.12 -0.04 2.09 2.12 1vlqG1 GLU 30 HB3 -0.08 -0.06 0.00 -0.04 1.99 1.81 1vlqG1 GLU 30 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 1vlqG1 GLU 30 HG3 -0.02 0.19 0.08 -0.04 2.34 2.55 1vlqG1 THR 31 H -0.27 0.53 -0.11 -0.55 8.28 7.88 1vlqG1 THR 31 HA -0.15 -0.03 0.47 -0.75 4.39 3.93 1vlqG1 THR 31 HB -0.12 0.13 0.22 -0.04 4.32 4.50 1vlqG1 THR 31 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 1vlqG1 LEU 32 H 0.08 0.66 -0.09 -0.55 8.37 8.47 1vlqG1 LEU 32 HA 0.11 0.00 0.48 -0.75 4.35 4.19 1vlqG1 LEU 32 HB2 0.10 0.09 0.19 -0.04 1.64 1.98 1vlqG1 LEU 32 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 1vlqG1 LEU 32 HG 0.29 0.08 0.08 -0.04 1.64 2.05 1vlqG1 LEU 32 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.97 1vlqG1 LEU 32 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.96 1vlqG1 ALA 33 H 0.03 0.66 -0.02 -0.55 8.40 8.52 1vlqG1 ALA 33 HA 0.02 0.03 0.39 -0.75 4.34 4.02 1vlqG1 ALA 33 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 1vlqG1 GLU 34 H -0.01 0.60 -0.16 -0.55 8.60 8.48 1vlqG1 GLU 34 HA -0.01 -0.01 0.44 -0.75 4.29 3.95 1vlqG1 GLU 34 HB2 -0.04 0.16 0.21 -0.04 2.09 2.37 1vlqG1 GLU 34 HB3 -0.02 -0.07 0.00 -0.04 1.99 1.85 1vlqG1 GLU 34 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.25 1vlqG1 GLU 34 HG3 -0.04 0.03 0.08 -0.04 2.34 2.38 1vlqG1 SER 35 H 0.02 0.46 -0.13 -0.55 8.46 8.27 1vlqG1 SER 35 HA 0.09 -0.05 0.64 -0.75 4.49 4.41 1vlqG1 SER 35 HB2 0.05 0.14 0.17 -0.04 3.95 4.27 1vlqG1 SER 35 HB3 0.02 0.17 0.10 -0.04 3.93 4.18 1vlqG1 GLU 36 H 0.05 0.51 -0.14 -0.55 8.60 8.48 1vlqG1 GLU 36 HA 0.07 0.11 0.48 -0.75 4.29 4.19 1vlqG1 GLU 36 HB2 0.03 0.08 0.13 -0.04 2.09 2.29 1vlqG1 GLU 36 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 1vlqG1 GLU 36 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 1vlqG1 GLU 36 HG3 0.05 0.00 -0.00 -0.04 2.34 2.35 1vlqG1 LYS 37 H 0.03 0.26 -0.50 -0.55 8.42 7.65 1vlqG1 LYS 37 HA -0.07 -0.00 0.49 -0.75 4.32 3.98 1vlqG1 LYS 37 HB2 -0.11 0.29 0.14 -0.04 1.87 2.15 1vlqG1 LYS 37 HB3 -0.39 -0.07 -0.07 -0.04 1.79 1.22 1vlqG1 LYS 37 HG2 -0.15 -0.09 0.03 -0.04 1.46 1.21 1vlqG1 LYS 37 HG3 -0.10 -0.03 0.06 -0.04 1.46 1.35 1vlqG1 LYS 37 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1vlqG1 LYS 37 HD3 -0.05 0.09 0.05 -0.04 1.68 1.72 1vlqG1 LYS 37 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.83 1vlqG1 LYS 37 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.81 1vlqG1 PHE 38 H 0.26 0.36 -0.37 -0.55 8.34 8.04 1vlqG1 PHE 38 HA -0.04 0.08 0.73 -0.75 4.62 4.64 1vlqG1 PHE 38 HB2 -0.05 0.07 0.05 -0.04 3.15 3.17 1vlqG1 PHE 38 HB3 -0.05 0.04 0.00 -0.04 3.06 3.01 1vlqG1 PHE 38 HD2 -0.08 0.07 0.01 -0.04 7.28 7.23 1vlqG1 PHE 38 HE2 -0.11 -0.02 -0.05 -0.04 7.38 7.16 1vlqG1 PHE 38 HZ -0.11 -0.07 -0.05 -0.04 7.32 7.06 1vlqG1 PRO 39 HA 0.05 0.06 0.50 -0.51 4.44 4.53 1vlqG1 PRO 39 HB2 0.04 0.00 -0.01 -0.04 2.28 2.27 1vlqG1 PRO 39 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 1vlqG1 PRO 39 HG2 0.02 -0.02 0.07 -0.04 2.03 2.06 1vlqG1 PRO 39 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1vlqG1 PRO 39 HD2 0.08 0.06 0.18 -0.04 3.68 3.96 1vlqG1 PRO 39 HD3 -0.02 0.23 0.22 -0.04 3.65 4.04 1vlqG1 LEU 40 H 0.05 0.10 0.19 -0.55 8.37 8.16 1vlqG1 LEU 40 HA 0.09 0.19 0.45 -0.75 4.35 4.33 1vlqG1 LEU 40 HB2 0.06 0.05 0.15 -0.04 1.64 1.85 1vlqG1 LEU 40 HB3 0.06 -0.07 0.12 -0.04 1.64 1.71 1vlqG1 LEU 40 HG 0.11 -0.05 -0.16 -0.04 1.64 1.49 1vlqG1 LEU 40 HD13 0.12 0.04 0.06 -0.04 0.93 1.10 1vlqG1 LEU 40 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.72 1vlqG1 ASP 41 H 0.05 -0.03 -0.16 -0.55 8.40 7.71 1vlqG1 ASP 41 HA 0.04 -0.01 0.23 -0.75 4.63 4.13 1vlqG1 ASP 41 HB2 0.02 0.14 -0.24 -0.04 2.71 2.58 1vlqG1 ASP 41 HB3 0.01 -0.03 0.07 -0.04 2.70 2.72 1vlqG1 PRO 42 HA -0.01 0.25 0.54 -0.51 4.44 4.71 1vlqG1 PRO 42 HB2 -0.02 0.04 -0.06 -0.04 2.28 2.20 1vlqG1 PRO 42 HB3 0.06 -0.01 0.05 -0.04 2.02 2.07 1vlqG1 PRO 42 HG2 0.13 0.01 0.06 -0.04 2.03 2.19 1vlqG1 PRO 42 HG3 0.12 0.05 0.02 -0.04 2.03 2.18 1vlqG1 PRO 42 HD2 0.06 0.01 0.09 -0.04 3.68 3.80 1vlqG1 PRO 42 HD3 0.07 -0.00 -0.12 -0.04 3.65 3.55 1vlqG1 VAL 43 H -0.19 0.82 0.45 -0.55 8.24 8.77 1vlqG1 VAL 43 HA -0.03 0.12 0.89 -0.75 4.13 4.36 1vlqG1 VAL 43 HB -0.07 -0.07 0.17 -0.04 2.12 2.10 1vlqG1 VAL 43 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.78 1vlqG1 VAL 43 HG23 -0.01 0.06 -0.11 -0.04 0.95 0.84 1vlqG1 PHE 44 H 0.18 0.21 0.03 -0.55 8.34 8.20 1vlqG1 PHE 44 HA 0.10 0.25 0.82 -0.75 4.62 5.03 1vlqG1 PHE 44 HB2 0.11 -0.02 0.13 -0.04 3.15 3.32 1vlqG1 PHE 44 HB3 -0.12 -0.03 -0.06 -0.04 3.06 2.81 1vlqG1 PHE 44 HD2 -0.01 -0.03 -0.16 -0.04 7.28 7.05 1vlqG1 PHE 44 HE2 0.08 0.01 -0.20 -0.04 7.38 7.24 1vlqG1 PHE 44 HZ 0.18 0.35 -0.17 -0.04 7.32 7.65 1vlqG1 GLU 45 H 0.22 0.79 0.17 -0.55 8.60 9.23 1vlqG1 GLU 45 HA 0.23 0.10 0.91 -0.75 4.29 4.77 1vlqG1 GLU 45 HB2 0.11 -0.02 0.02 -0.04 2.09 2.16 1vlqG1 GLU 45 HB3 0.13 -0.01 0.20 -0.04 1.99 2.27 1vlqG1 GLU 45 HG2 0.11 0.19 -0.17 -0.04 2.34 2.43 1vlqG1 GLU 45 HG3 0.10 -0.04 0.04 -0.04 2.34 2.40 1vlqG1 ARG 46 H 0.27 0.15 0.11 -0.55 8.46 8.43 1vlqG1 ARG 46 HA -0.32 0.21 0.36 -0.75 4.34 3.84 1vlqG1 ARG 46 HB2 0.18 0.01 0.08 -0.04 1.90 2.13 1vlqG1 ARG 46 HB3 0.06 -0.04 0.12 -0.04 1.80 1.91 1vlqG1 ARG 46 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.57 1vlqG1 ARG 46 HG3 -0.11 0.05 0.05 -0.04 1.67 1.62 1vlqG1 ARG 46 HD2 -0.79 0.24 -0.00 -0.04 3.22 2.63 1vlqG1 ARG 46 HD3 -0.42 -0.03 -0.05 -0.04 3.22 2.69 1vlqG1 GLU 48 HA -0.07 -0.06 0.29 -0.75 4.29 3.70 1vlqG1 GLU 48 HB2 -0.03 -0.00 0.17 -0.04 2.09 2.19 1vlqG1 GLU 48 HB3 -0.08 -0.04 -0.03 -0.04 1.99 1.80 1vlqG1 GLU 48 HG2 -0.06 0.00 0.03 -0.04 2.34 2.27 1vlqG1 GLU 48 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 1vlqG1 SER 49 H -0.11 0.32 0.23 -0.55 8.46 8.35 1vlqG1 SER 49 HA -0.12 0.09 0.86 -0.75 4.49 4.56 1vlqG1 SER 49 HB2 -0.09 0.14 -0.11 -0.04 3.95 3.84 1vlqG1 SER 49 HB3 -0.08 0.10 0.07 -0.04 3.93 3.98 1vlqG1 HIS 50 H -0.01 0.11 0.17 -0.55 8.41 8.13 1vlqG1 HIS 50 HA -0.03 0.19 0.71 -0.75 4.63 4.75 1vlqG1 HIS 50 HB2 -0.06 -0.05 0.10 -0.04 3.26 3.22 1vlqG1 HIS 50 HB3 -0.05 0.00 0.09 -0.04 3.20 3.19 1vlqG1 HIS 50 HD2 -0.03 0.02 0.02 -0.04 6.97 6.94 1vlqG1 HIS 50 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 1vlqG1 LEU 51 H 0.01 -0.04 -0.11 -0.55 8.37 7.68 1vlqG1 LEU 51 HA 0.01 -0.03 0.44 -0.75 4.35 4.02 1vlqG1 LEU 51 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 1vlqG1 LEU 51 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1vlqG1 LEU 51 HG 0.01 -0.09 0.00 -0.04 1.64 1.52 1vlqG1 LEU 51 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.73 1vlqG1 LEU 51 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1vlqG1 LYS 52 H 0.00 -0.03 0.22 -0.55 8.42 8.06 1vlqG1 LYS 52 HA 0.00 0.29 0.92 -0.75 4.32 4.77 1vlqG1 LYS 52 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 1vlqG1 LYS 52 HB3 0.00 0.01 0.06 -0.04 1.79 1.83 1vlqG1 LYS 52 HG2 0.01 0.08 -0.00 -0.04 1.46 1.50 1vlqG1 LYS 52 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 1vlqG1 LYS 52 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1vlqG1 LYS 52 HD3 0.01 0.19 -0.26 -0.04 1.68 1.58 1vlqG1 LYS 52 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1vlqG1 LYS 52 HE3 0.01 -0.07 0.00 -0.04 2.99 2.90 1vlqG1 THR 53 H 0.01 -0.01 0.12 -0.55 8.28 7.85 1vlqG1 THR 53 HA 0.01 0.23 0.62 -0.75 4.39 4.49 1vlqG1 THR 53 HB 0.01 0.10 0.13 -0.04 4.32 4.52 1vlqG1 THR 53 HG23 0.00 -0.02 0.00 -0.04 1.22 1.17 1vlqG1 VAL 54 H 0.01 0.12 -0.45 -0.55 8.24 7.37 1vlqG1 VAL 54 HA 0.04 0.30 0.71 -0.75 4.13 4.43 1vlqG1 VAL 54 HB 0.03 -0.20 -0.16 -0.04 2.12 1.75 1vlqG1 VAL 54 HG13 0.04 -0.01 -0.38 -0.04 0.97 0.57 1vlqG1 VAL 54 HG23 0.06 0.03 -0.40 -0.04 0.95 0.60 1vlqG1 GLU 55 H 0.06 0.89 0.22 -0.55 8.60 9.22 1vlqG1 GLU 55 HA -0.06 0.10 0.79 -0.75 4.29 4.37 1vlqG1 GLU 55 HB2 0.16 -0.02 0.12 -0.04 2.09 2.31 1vlqG1 GLU 55 HB3 -0.11 0.00 -0.03 -0.04 1.99 1.82 1vlqG1 GLU 55 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 1vlqG1 GLU 55 HG3 0.06 0.03 -0.08 -0.04 2.34 2.32 1vlqG1 ALA 56 H -0.16 0.18 0.11 -0.55 8.40 7.98 1vlqG1 ALA 56 HA 0.01 0.30 0.99 -0.75 4.34 4.88 1vlqG1 ALA 56 HB3 -0.11 -0.02 0.00 -0.04 1.41 1.24 1vlqG1 TYR 57 H 0.25 0.77 0.38 -0.55 8.29 9.13 1vlqG1 TYR 57 HA 0.15 0.26 0.84 -0.75 4.56 5.06 1vlqG1 TYR 57 HB2 0.12 -0.05 0.03 -0.04 3.06 3.11 1vlqG1 TYR 57 HB3 0.23 -0.02 -0.23 -0.04 2.98 2.92 1vlqG1 TYR 57 HD2 0.08 0.08 -0.43 -0.04 7.15 6.84 1vlqG1 TYR 57 HE2 0.13 0.00 -0.14 -0.04 6.85 6.79 1vlqG1 ASP 58 H 0.28 0.73 0.30 -0.55 8.40 9.17 1vlqG1 ASP 58 HA 0.32 0.14 0.90 -0.75 4.63 5.23 1vlqG1 ASP 58 HB2 0.32 0.01 0.15 -0.04 2.71 3.15 1vlqG1 ASP 58 HB3 0.15 -0.05 0.22 -0.04 2.70 2.99 1vlqG1 VAL 59 H -0.17 0.57 0.25 -0.55 8.24 8.35 1vlqG1 VAL 59 HA -0.15 0.41 0.91 -0.75 4.13 4.54 1vlqG1 VAL 59 HB -0.30 -0.15 -0.15 -0.04 2.12 1.47 1vlqG1 VAL 59 HG13 -0.17 0.03 -0.29 -0.04 0.97 0.49 1vlqG1 VAL 59 HG23 -0.17 0.00 -0.37 -0.04 0.95 0.37 1vlqG1 THR 60 H -0.16 0.55 0.37 -0.55 8.28 8.49 1vlqG1 THR 60 HA -0.12 0.33 0.59 -0.75 4.39 4.44 1vlqG1 THR 60 HB -0.07 -0.00 0.05 -0.04 4.32 4.26 1vlqG1 THR 60 HG23 -0.11 -0.01 -0.07 -0.04 1.22 0.98 1vlqG1 PHE 61 H -0.28 0.53 0.28 -0.55 8.34 8.32 1vlqG1 PHE 61 HA -0.05 0.26 0.39 -0.75 4.62 4.46 1vlqG1 PHE 61 HB2 0.00 0.05 0.03 -0.04 3.15 3.19 1vlqG1 PHE 61 HB3 -0.02 -0.02 -0.15 -0.04 3.06 2.83 1vlqG1 PHE 61 HD2 0.04 0.09 -0.41 -0.04 7.28 6.96 1vlqG1 PHE 61 HE2 0.10 0.07 -0.25 -0.04 7.38 7.26 1vlqG1 PHE 61 HZ 0.10 -0.02 -0.16 -0.04 7.32 7.19 1vlqG1 SER 62 H 0.15 0.54 0.18 -0.55 8.46 8.78 1vlqG1 SER 62 HA -0.15 0.15 0.44 -0.75 4.49 4.18 1vlqG1 SER 62 HB2 0.06 0.03 0.13 -0.04 3.95 4.13 1vlqG1 SER 62 HB3 -0.03 -0.14 -0.17 -0.04 3.93 3.55 1vlqG1 GLY 63 H -0.17 0.78 0.08 -0.55 8.43 8.57 1vlqG1 GLY 63 HA2 0.18 0.19 0.68 -0.51 4.01 4.55 1vlqG1 GLY 63 HA3 0.01 -0.10 0.36 -0.51 4.01 3.76 1vlqG1 TYR 64 H 0.12 0.10 0.10 -0.55 8.29 8.05 1vlqG1 TYR 64 HA -0.03 0.05 0.46 -0.75 4.56 4.28 1vlqG1 TYR 64 HB2 -0.03 0.08 0.24 -0.04 3.06 3.31 1vlqG1 TYR 64 HB3 -0.08 -0.03 0.15 -0.04 2.98 2.98 1vlqG1 TYR 64 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.04 1vlqG1 TYR 64 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.72 1vlqG1 ARG 65 H -0.45 0.14 0.22 -0.55 8.46 7.81 1vlqG1 ARG 65 HA -0.68 0.10 0.35 -0.75 4.34 3.34 1vlqG1 ARG 65 HB2 -0.64 0.04 -0.21 -0.04 1.90 1.05 1vlqG1 ARG 65 HB3 -0.61 0.01 0.16 -0.04 1.80 1.32 1vlqG1 ARG 65 HG2 -0.46 0.06 -0.00 -0.04 1.67 1.22 1vlqG1 ARG 65 HG3 -1.74 -0.06 -0.05 -0.04 1.67 -0.22 1vlqG1 ARG 65 HD2 -0.28 -0.01 -0.02 -0.04 3.22 2.86 1vlqG1 ARG 65 HD3 -0.28 0.00 -0.04 -0.04 3.22 2.86 1vlqG1 GLY 66 H -0.42 0.33 -0.32 -0.55 8.43 7.47 1vlqG1 GLY 66 HA2 -0.22 0.11 0.14 -0.51 4.01 3.54 1vlqG1 GLY 66 HA3 -0.66 0.01 0.33 -0.51 4.01 3.18 1vlqG1 GLN 67 H -0.31 0.62 -0.52 -0.55 8.47 7.70 1vlqG1 GLN 67 HA -0.36 0.01 0.32 -0.75 4.36 3.58 1vlqG1 GLN 67 HB2 -0.10 -0.05 0.04 -0.04 2.15 2.00 1vlqG1 GLN 67 HB3 -0.18 -0.03 -0.04 -0.04 2.02 1.73 1vlqG1 GLN 67 HG2 -0.83 -0.07 -0.04 -0.04 2.40 1.42 1vlqG1 GLN 67 HG3 -0.41 0.16 -0.08 -0.04 2.39 2.02 1vlqG1 GLN 67 HE21 0.20 -0.01 -0.08 -0.04 6.97 7.04 1vlqG1 GLN 67 HE22 -0.18 0.02 -0.06 -0.04 7.69 7.42 1vlqG1 ARG 68 H -0.13 0.07 0.16 -0.55 8.46 8.01 1vlqG1 ARG 68 HA -0.21 0.28 0.48 -0.75 4.34 4.14 1vlqG1 ARG 68 HB2 -0.07 -0.08 0.16 -0.04 1.90 1.87 1vlqG1 ARG 68 HB3 -0.12 0.01 -0.03 -0.04 1.80 1.62 1vlqG1 ARG 68 HG2 -0.11 0.02 0.06 -0.04 1.67 1.59 1vlqG1 ARG 68 HG3 -0.07 -0.07 -0.00 -0.04 1.67 1.49 1vlqG1 ARG 68 HD2 -0.11 0.08 -0.31 -0.04 3.22 2.83 1vlqG1 ARG 68 HD3 -0.07 0.04 -0.10 -0.04 3.22 3.05 1vlqG1 ILE 69 H -0.52 0.88 0.45 -0.55 8.25 8.50 1vlqG1 ILE 69 HA -0.25 0.02 0.76 -0.75 4.18 3.96 1vlqG1 ILE 69 HB -1.57 0.02 -0.01 -0.04 1.89 0.29 1vlqG1 ILE 69 HG12 -0.51 0.16 0.04 -0.04 1.49 1.14 1vlqG1 ILE 69 HG13 -0.30 -0.08 -0.01 -0.04 1.21 0.78 1vlqG1 ILE 69 HG23 -0.11 0.04 -0.03 -0.04 0.93 0.78 1vlqG1 ILE 69 HD13 -0.12 -0.03 -0.27 -0.04 0.88 0.41 1vlqG1 LYS 70 H -0.21 -0.00 0.17 -0.55 8.42 7.82 1vlqG1 LYS 70 HA -0.22 0.37 0.84 -0.75 4.32 4.55 1vlqG1 LYS 70 HB2 -0.28 -0.20 0.06 -0.04 1.87 1.41 1vlqG1 LYS 70 HB3 -0.41 0.05 0.18 -0.04 1.79 1.56 1vlqG1 LYS 70 HG2 -0.18 -0.02 -0.04 -0.04 1.46 1.18 1vlqG1 LYS 70 HG3 -0.22 -0.06 -0.06 -0.04 1.46 1.09 1vlqG1 LYS 70 HD2 -0.18 0.06 -0.07 -0.04 1.69 1.47 1vlqG1 LYS 70 HD3 -0.14 -0.04 -0.04 -0.04 1.68 1.42 1vlqG1 LYS 70 HE2 -0.22 -0.10 0.01 -0.04 2.99 2.64 1vlqG1 LYS 70 HE3 -0.32 0.13 0.16 -0.04 2.99 2.91 1vlqG1 GLY 71 H -0.40 0.46 0.40 -0.55 8.43 8.34 1vlqG1 GLY 71 HA2 -0.43 0.12 0.80 -0.51 4.01 3.99 1vlqG1 GLY 71 HA3 -0.36 0.10 0.45 -0.51 4.01 3.68 1vlqG1 TRP 72 H -0.30 0.43 0.33 -0.55 7.97 7.88 1vlqG1 TRP 72 HA -0.09 0.29 0.94 -0.75 4.62 5.00 1vlqG1 TRP 72 HB2 -0.15 -0.06 0.08 -0.04 3.23 3.06 1vlqG1 TRP 72 HB3 -0.01 0.00 0.05 -0.04 3.23 3.23 1vlqG1 TRP 72 HD1 -0.04 0.04 -0.16 -0.04 7.22 7.02 1vlqG1 TRP 72 HE1 0.07 0.22 -0.80 -0.04 10.20 9.64 1vlqG1 TRP 72 HE3 0.01 0.26 0.16 -0.04 7.59 7.98 1vlqG1 TRP 72 HZ2 -0.07 0.12 0.01 -0.04 7.44 7.46 1vlqG1 TRP 72 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 1vlqG1 TRP 72 HH2 -0.00 -0.03 0.00 -0.04 7.19 7.12 1vlqG1 LEU 73 H 0.26 0.63 0.28 -0.55 8.37 9.00 1vlqG1 LEU 73 HA -0.04 0.36 1.01 -0.75 4.35 4.93 1vlqG1 LEU 73 HB2 -0.01 0.00 -0.05 -0.04 1.64 1.54 1vlqG1 LEU 73 HB3 0.03 -0.10 0.06 -0.04 1.64 1.60 1vlqG1 LEU 73 HG -0.21 0.06 -0.19 -0.04 1.64 1.25 1vlqG1 LEU 73 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 1vlqG1 LEU 73 HD23 -1.56 -0.01 -0.14 -0.04 0.89 -0.86 1vlqG1 LEU 74 H 0.07 0.73 0.29 -0.55 8.37 8.91 1vlqG1 LEU 74 HA 0.11 0.24 1.02 -0.75 4.35 4.96 1vlqG1 LEU 74 HB2 0.15 0.01 0.17 -0.04 1.64 1.93 1vlqG1 LEU 74 HB3 0.11 -0.04 -0.05 -0.04 1.64 1.62 1vlqG1 LEU 74 HG 0.16 0.04 -0.10 -0.04 1.64 1.69 1vlqG1 LEU 74 HD13 0.22 0.06 -0.07 -0.04 0.93 1.10 1vlqG1 LEU 74 HD23 0.03 -0.02 -0.21 -0.04 0.89 0.66 1vlqG1 VAL 75 H 0.12 0.76 0.26 -0.55 8.24 8.83 1vlqG1 VAL 75 HA 0.09 0.23 0.94 -0.75 4.13 4.64 1vlqG1 VAL 75 HB 0.22 -0.10 0.10 -0.04 2.12 2.29 1vlqG1 VAL 75 HG13 0.15 0.04 -0.13 -0.04 0.97 0.99 1vlqG1 VAL 75 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.70 1vlqG1 PRO 76 HA 0.06 0.07 0.52 -0.51 4.44 4.58 1vlqG1 PRO 76 HB2 0.05 0.02 -0.12 -0.04 2.28 2.19 1vlqG1 PRO 76 HB3 0.08 0.13 -0.00 -0.04 2.02 2.18 1vlqG1 PRO 76 HG2 0.05 -0.04 -0.09 -0.04 2.03 1.92 1vlqG1 PRO 76 HG3 0.08 0.12 -0.26 -0.04 2.03 1.93 1vlqG1 PRO 76 HD2 0.08 0.04 0.04 -0.04 3.68 3.80 1vlqG1 PRO 76 HD3 0.11 0.28 -0.05 -0.04 3.65 3.95 1vlqG1 LYS 77 H 0.04 0.57 0.20 -0.55 8.42 8.67 1vlqG1 LYS 77 HA 0.04 0.07 0.50 -0.75 4.32 4.18 1vlqG1 LYS 77 HB2 0.02 0.00 0.15 -0.04 1.87 2.00 1vlqG1 LYS 77 HB3 0.02 -0.05 -0.00 -0.04 1.79 1.72 1vlqG1 LYS 77 HG2 0.04 -0.01 -0.09 -0.04 1.46 1.35 1vlqG1 LYS 77 HG3 0.04 -0.03 -0.23 -0.04 1.46 1.19 1vlqG1 LYS 77 HD2 0.01 0.12 -0.14 -0.04 1.69 1.64 1vlqG1 LYS 77 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1vlqG1 LYS 77 HE2 0.01 -0.06 -0.10 -0.04 2.99 2.81 1vlqG1 LYS 77 HE3 0.01 -0.05 -0.37 -0.04 2.99 2.55 1vlqG1 LEU 78 H 0.03 0.40 0.20 -0.55 8.37 8.46 1vlqG1 LEU 78 HA 0.01 0.06 0.79 -0.75 4.35 4.47 1vlqG1 LEU 78 HB2 0.01 0.16 -0.06 -0.04 1.64 1.71 1vlqG1 LEU 78 HB3 0.01 -0.19 0.02 -0.04 1.64 1.44 1vlqG1 LEU 78 HG 0.03 -0.04 -0.70 -0.04 1.64 0.89 1vlqG1 LEU 78 HD13 0.01 0.04 -0.06 -0.04 0.93 0.88 1vlqG1 LEU 78 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1vlqG1 GLU 79 H 0.01 0.09 0.11 -0.55 8.60 8.26 1vlqG1 GLU 79 HA 0.00 0.05 0.38 -0.75 4.29 3.97 1vlqG1 GLU 79 HB2 0.00 -0.03 0.16 -0.04 2.09 2.17 1vlqG1 GLU 79 HB3 -0.00 0.00 -0.04 -0.04 1.99 1.91 1vlqG1 GLU 80 H -0.00 -0.01 -0.13 -0.55 8.60 7.91 1vlqG1 GLU 80 HA -0.01 -0.09 0.30 -0.75 4.29 3.73 1vlqG1 GLU 80 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.04 1vlqG1 GLU 80 HB3 -0.02 0.12 -0.10 -0.04 1.99 1.94 1vlqG1 GLU 80 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.23 1vlqG1 GLU 80 HG3 -0.03 -0.10 0.07 -0.04 2.34 2.24 1vlqG1 GLU 81 H -0.02 -0.02 0.17 -0.55 8.60 8.18 1vlqG1 GLU 81 HA -0.01 0.16 0.46 -0.75 4.29 4.14 1vlqG1 GLU 81 HB2 -0.03 -0.09 0.15 -0.04 2.09 2.08 1vlqG1 GLU 81 HB3 -0.03 0.01 0.02 -0.04 1.99 1.96 1vlqG1 GLU 81 HG2 -0.02 0.00 0.10 -0.04 2.34 2.39 1vlqG1 GLU 81 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 1vlqG1 LYS 82 H -0.03 -0.02 0.08 -0.55 8.42 7.90 1vlqG1 LYS 82 HA -0.04 0.37 0.83 -0.75 4.32 4.73 1vlqG1 LYS 82 HB2 -0.05 -0.11 0.13 -0.04 1.87 1.80 1vlqG1 LYS 82 HB3 -0.06 0.00 -0.09 -0.04 1.79 1.60 1vlqG1 LYS 82 HG2 -0.04 -0.01 -0.21 -0.04 1.46 1.15 1vlqG1 LYS 82 HG3 -0.04 -0.10 -0.02 -0.04 1.46 1.25 1vlqG1 LYS 82 HD2 -0.05 -0.14 -0.04 -0.04 1.69 1.42 1vlqG1 LYS 82 HD3 -0.05 0.16 -0.37 -0.04 1.68 1.38 1vlqG1 LYS 82 HE2 -0.06 0.10 -0.01 -0.04 2.99 2.97 1vlqG1 LYS 82 HE3 -0.05 -0.17 -0.02 -0.04 2.99 2.71 1vlqG1 LEU 83 H -0.02 0.84 0.32 -0.55 8.37 8.96 1vlqG1 LEU 83 HA -0.08 0.15 0.91 -0.75 4.35 4.57 1vlqG1 LEU 83 HB2 0.01 -0.03 0.08 -0.04 1.64 1.65 1vlqG1 LEU 83 HB3 -0.04 0.15 0.12 -0.04 1.64 1.83 1vlqG1 LEU 83 HG -0.01 -0.03 -0.40 -0.04 1.64 1.16 1vlqG1 LEU 83 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1vlqG1 LEU 83 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 1vlqG1 PRO 84 HA -0.16 0.15 0.67 -0.51 4.44 4.59 1vlqG1 PRO 84 HB2 -0.21 0.02 0.07 -0.04 2.28 2.13 1vlqG1 PRO 84 HB3 -0.30 -0.02 0.14 -0.04 2.02 1.80 1vlqG1 PRO 84 HG2 -0.93 0.04 0.03 -0.04 2.03 1.12 1vlqG1 PRO 84 HG3 -0.65 -0.01 0.03 -0.04 2.03 1.36 1vlqG1 PRO 84 HD2 -0.20 0.25 0.35 -0.04 3.68 4.03 1vlqG1 PRO 84 HD3 -0.20 0.08 0.24 -0.04 3.65 3.72 1vlqG1 CYS 85 H 0.02 0.73 0.41 -0.55 8.50 9.11 1vlqG1 CYS 85 HA 0.09 0.31 1.03 -0.75 4.58 5.26 1vlqG1 CYS 85 HB2 -0.00 0.05 -0.23 -0.04 2.97 2.75 1vlqG1 CYS 85 HB3 -0.03 -0.05 0.03 -0.04 2.97 2.89 1vlqG1 VAL 86 H 0.00 0.84 0.32 -0.55 8.24 8.85 1vlqG1 VAL 86 HA -0.23 0.20 1.01 -0.75 4.13 4.35 1vlqG1 VAL 86 HB -0.39 -0.01 0.11 -0.04 2.12 1.78 1vlqG1 VAL 86 HG13 -0.58 -0.04 -0.27 -0.04 0.97 0.04 1vlqG1 VAL 86 HG23 -1.35 -0.00 -0.17 -0.04 0.95 -0.61 1vlqG1 VAL 87 H -0.18 1.00 0.35 -0.55 8.24 8.86 1vlqG1 VAL 87 HA -0.12 0.20 0.97 -0.75 4.13 4.42 1vlqG1 VAL 87 HB -0.25 -0.01 0.23 -0.04 2.12 2.05 1vlqG1 VAL 87 HG13 -0.53 -0.02 -0.15 -0.04 0.97 0.23 1vlqG1 VAL 87 HG23 -0.23 -0.00 -0.09 -0.04 0.95 0.59 1vlqG1 GLN 88 H -0.19 0.84 0.32 -0.55 8.47 8.90 1vlqG1 GLN 88 HA -0.17 0.12 0.72 -0.75 4.36 4.28 1vlqG1 GLN 88 HB2 0.04 -0.03 -0.10 -0.04 2.15 2.02 1vlqG1 GLN 88 HB3 -0.17 0.05 0.07 -0.04 2.02 1.92 1vlqG1 GLN 88 HG2 0.00 -0.04 -0.10 -0.04 2.40 2.21 1vlqG1 GLN 88 HG3 -0.09 0.02 -0.33 -0.04 2.39 1.94 1vlqG1 GLN 88 HE21 0.25 -0.19 -0.12 -0.04 6.97 6.87 1vlqG1 GLN 88 HE22 0.22 0.41 0.01 -0.04 7.69 8.28 1vlqG1 TYR 89 H -0.09 0.69 0.40 -0.55 8.29 8.74 1vlqG1 TYR 89 HA 0.02 0.17 0.86 -0.75 4.56 4.86 1vlqG1 TYR 89 HB2 0.06 0.05 0.17 -0.04 3.06 3.30 1vlqG1 TYR 89 HB3 0.09 -0.10 0.09 -0.04 2.98 3.02 1vlqG1 TYR 89 HD2 0.02 0.04 -0.05 -0.04 7.15 7.12 1vlqG1 TYR 89 HE2 -0.04 0.00 -0.06 -0.04 6.85 6.72 1vlqG1 ILE 90 H 0.25 0.20 0.11 -0.55 8.25 8.25 1vlqG1 ILE 90 HA 0.37 0.13 0.59 -0.75 4.18 4.51 1vlqG1 ILE 90 HB 0.14 -0.01 -0.08 -0.04 1.89 1.90 1vlqG1 ILE 90 HG12 -0.05 0.07 -0.33 -0.04 1.49 1.13 1vlqG1 ILE 90 HG13 -0.01 0.05 -0.13 -0.04 1.21 1.07 1vlqG1 ILE 90 HG23 0.33 0.04 -0.14 -0.04 0.93 1.12 1vlqG1 ILE 90 HD13 -0.07 0.05 -0.36 -0.04 0.88 0.47 1vlqG1 GLY 91 H 0.56 0.16 0.17 -0.55 8.43 8.77 1vlqG1 GLY 91 HA2 0.33 -0.14 0.59 -0.51 4.01 4.28 1vlqG1 GLY 91 HA3 0.41 0.08 0.39 -0.51 4.01 4.39 1vlqG1 TYR 92 H 0.37 0.00 0.25 -0.55 8.29 8.36 1vlqG1 TYR 92 HA 0.20 0.08 0.40 -0.75 4.56 4.49 1vlqG1 TYR 92 HB2 0.07 -0.06 0.23 -0.04 3.06 3.25 1vlqG1 TYR 92 HB3 0.09 0.04 0.12 -0.04 2.98 3.19 1vlqG1 TYR 92 HD2 0.27 0.02 -0.01 -0.04 7.15 7.39 1vlqG1 TYR 92 HE2 0.34 0.04 0.05 -0.04 6.85 7.24 1vlqG1 ASN 93 H -0.36 0.17 0.23 -0.55 8.53 8.02 1vlqG1 ASN 93 HA -0.15 0.02 0.39 -0.75 4.76 4.27 1vlqG1 ASN 93 HB2 0.34 0.24 0.02 -0.04 2.88 3.45 1vlqG1 ASN 93 HB3 0.16 -0.15 0.30 -0.04 2.79 3.06 1vlqG1 ASN 93 HD21 0.25 0.03 -0.03 -0.04 7.03 7.24 1vlqG1 ASN 93 HD22 0.28 0.04 -0.05 -0.04 7.74 7.96 1vlqG1 GLY 94 H 0.02 0.36 -0.20 -0.55 8.43 8.06 1vlqG1 GLY 94 HA2 -1.04 0.07 0.93 -0.51 4.01 3.45 1vlqG1 GLY 94 HA3 -0.75 0.09 0.27 -0.51 4.01 3.11 1vlqG1 GLY 95 H -0.43 0.29 0.10 -0.55 8.43 7.85 1vlqG1 GLY 95 HA2 -0.11 -0.00 0.53 -0.51 4.01 3.93 1vlqG1 GLY 95 HA3 -0.15 0.03 0.27 -0.51 4.01 3.65 1vlqG1 ARG 96 H -0.10 0.03 0.19 -0.55 8.46 8.03 1vlqG1 ARG 96 HA 0.10 0.07 0.14 -0.75 4.34 3.90 1vlqG1 ARG 96 HB2 -0.35 0.03 -0.12 -0.04 1.90 1.43 1vlqG1 ARG 96 HB3 -0.28 0.11 -0.13 -0.04 1.80 1.46 1vlqG1 ARG 96 HG2 -0.26 -0.24 0.04 -0.04 1.67 1.16 1vlqG1 ARG 96 HG3 -0.13 0.21 -0.27 -0.04 1.67 1.43 1vlqG1 ARG 96 HD2 -1.91 0.06 -0.27 -0.04 3.22 1.06 1vlqG1 ARG 96 HD3 -0.68 0.01 -0.18 -0.04 3.22 2.33 1vlqG1 GLY 97 H 0.03 0.33 -0.31 -0.55 8.43 7.93 1vlqG1 GLY 97 HA2 -0.13 -0.07 0.23 -0.51 4.01 3.52 1vlqG1 GLY 97 HA3 0.12 -0.04 0.32 -0.51 4.01 3.91 1vlqG1 PHE 98 H 0.14 0.06 0.20 -0.55 8.34 8.18 1vlqG1 PHE 98 HA -0.02 0.27 0.80 -0.75 4.62 4.91 1vlqG1 PHE 98 HB2 -0.84 -0.11 0.04 -0.04 3.15 2.19 1vlqG1 PHE 98 HB3 -0.21 0.01 0.10 -0.04 3.06 2.93 1vlqG1 PHE 98 HD2 -0.05 0.01 0.02 -0.04 7.28 7.21 1vlqG1 PHE 98 HE2 0.05 0.01 -0.03 -0.04 7.38 7.38 1vlqG1 PHE 98 HZ 0.06 0.01 -0.04 -0.04 7.32 7.31 1vlqG1 PRO 99 HA -0.41 0.17 0.38 -0.51 4.44 4.06 1vlqG1 PRO 99 HB2 -0.24 -0.05 0.01 -0.04 2.28 1.96 1vlqG1 PRO 99 HB3 -0.39 0.09 0.03 -0.04 2.02 1.71 1vlqG1 PRO 99 HG2 -0.65 0.07 0.05 -0.04 2.03 1.46 1vlqG1 PRO 99 HG3 -2.13 0.14 0.04 -0.04 2.03 0.03 1vlqG1 PRO 99 HD2 -0.25 0.02 0.19 -0.04 3.68 3.60 1vlqG1 PRO 99 HD3 -0.99 0.22 0.21 -0.04 3.65 3.05 1vlqG1 HIS 100 H -0.04 0.10 -0.24 -0.55 8.41 7.68 1vlqG1 HIS 100 HA -0.01 0.10 0.31 -0.75 4.63 4.27 1vlqG1 HIS 100 HB2 -0.05 0.02 0.08 -0.04 3.26 3.27 1vlqG1 HIS 100 HB3 -0.06 -0.01 0.05 -0.04 3.20 3.14 1vlqG1 HIS 100 HD2 -0.09 0.01 -0.22 -0.04 6.97 6.63 1vlqG1 HIS 100 HE1 -0.84 0.03 -0.01 -0.04 7.75 6.88 1vlqG1 ASP 101 H -0.28 0.47 -0.50 -0.55 8.40 7.54 1vlqG1 ASP 101 HA -0.28 0.04 0.52 -0.75 4.63 4.16 1vlqG1 ASP 101 HB2 -0.71 0.31 0.08 -0.04 2.71 2.35 1vlqG1 ASP 101 HB3 -1.00 -0.04 0.11 -0.04 2.70 1.73 1vlqG1 TRP 102 H 0.09 0.37 -0.48 -0.55 7.97 7.40 1vlqG1 TRP 102 HA 0.14 0.11 0.84 -0.75 4.62 4.95 1vlqG1 TRP 102 HB2 0.12 0.10 0.09 -0.04 3.23 3.50 1vlqG1 TRP 102 HB3 0.18 -0.04 0.07 -0.04 3.23 3.40 1vlqG1 TRP 102 HD1 0.07 0.08 -0.04 -0.04 7.22 7.29 1vlqG1 TRP 102 HE1 0.22 0.65 -0.02 -0.04 10.20 11.02 1vlqG1 TRP 102 HE3 0.19 -0.05 -0.05 -0.04 7.59 7.64 1vlqG1 TRP 102 HZ2 0.04 0.15 -0.10 -0.04 7.44 7.50 1vlqG1 TRP 102 HZ3 0.21 -0.07 -0.08 -0.04 7.13 7.15 1vlqG1 TRP 102 HH2 0.22 -0.14 -0.09 -0.04 7.19 7.14 1vlqG1 LEU 103 H 0.11 0.20 -0.15 -0.55 8.37 7.98 1vlqG1 LEU 103 HA 0.15 0.18 0.23 -0.75 4.35 4.16 1vlqG1 LEU 103 HB2 0.07 0.01 0.03 -0.04 1.64 1.71 1vlqG1 LEU 103 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 1vlqG1 LEU 103 HG 0.10 -0.03 -0.05 -0.04 1.64 1.62 1vlqG1 LEU 103 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 1vlqG1 LEU 103 HD23 0.07 0.00 -0.11 -0.04 0.89 0.81 1vlqG1 PHE 104 H 0.23 0.05 -0.26 -0.55 8.34 7.81 1vlqG1 PHE 104 HA -0.10 0.04 0.22 -0.75 4.62 4.03 1vlqG1 PHE 104 HB2 -0.16 -0.05 0.04 -0.04 3.15 2.94 1vlqG1 PHE 104 HB3 -0.25 -0.03 0.04 -0.04 3.06 2.78 1vlqG1 PHE 104 HD2 -1.17 -0.01 -0.12 -0.04 7.28 5.94 1vlqG1 PHE 104 HE2 -1.16 0.01 -0.10 -0.04 7.38 6.08 1vlqG1 PHE 104 HZ -0.41 0.04 -0.19 -0.04 7.32 6.72 1vlqG1 TRP 105 H 0.32 0.06 -0.13 -0.55 7.97 7.68 1vlqG1 TRP 105 HA -0.10 0.03 0.27 -0.75 4.62 4.07 1vlqG1 TRP 105 HB2 0.17 0.01 0.03 -0.04 3.23 3.39 1vlqG1 TRP 105 HB3 0.11 0.11 -0.11 -0.04 3.23 3.30 1vlqG1 TRP 105 HD1 0.22 0.00 -0.07 -0.04 7.22 7.33 1vlqG1 TRP 105 HE1 0.11 -0.06 -0.11 -0.04 10.20 10.09 1vlqG1 TRP 105 HE3 -0.36 0.10 -0.04 -0.04 7.59 7.25 1vlqG1 TRP 105 HZ2 0.06 -0.06 -0.12 -0.04 7.44 7.28 1vlqG1 TRP 105 HZ3 -0.32 0.03 -0.12 -0.04 7.13 6.69 1vlqG1 TRP 105 HH2 0.04 -0.05 -0.34 -0.04 7.19 6.80 1vlqG1 PRO 106 HA 0.19 0.35 0.49 -0.51 4.44 4.96 1vlqG1 PRO 106 HB2 0.11 -0.04 -0.11 -0.04 2.28 2.19 1vlqG1 PRO 106 HB3 0.12 -0.05 -0.14 -0.04 2.02 1.91 1vlqG1 PRO 106 HG2 0.19 -0.04 -0.03 -0.04 2.03 2.10 1vlqG1 PRO 106 HG3 0.20 0.08 0.03 -0.04 2.03 2.29 1vlqG1 PRO 106 HD2 0.24 -0.11 -0.48 -0.04 3.68 3.29 1vlqG1 PRO 106 HD3 0.38 0.01 0.02 -0.04 3.65 4.03 1vlqG1 SER 107 H 0.01 0.39 -0.37 -0.55 8.46 7.94 1vlqG1 SER 107 HA 0.00 -0.02 0.17 -0.75 4.49 3.89 1vlqG1 SER 107 HB2 -0.16 0.11 0.15 -0.04 3.95 4.01 1vlqG1 SER 107 HB3 -0.07 -0.13 0.09 -0.04 3.93 3.78 1vlqG1 GLY 109 HA2 0.06 -0.02 0.17 -0.51 4.01 3.70 1vlqG1 GLY 109 HA3 0.04 -0.16 0.31 -0.51 4.01 3.68 1vlqG1 TYR 110 H 0.43 0.67 0.20 -0.55 8.29 9.03 1vlqG1 TYR 110 HA 0.07 0.23 0.89 -0.75 4.56 5.00 1vlqG1 TYR 110 HB2 0.31 -0.10 -0.12 -0.04 3.06 3.11 1vlqG1 TYR 110 HB3 0.03 0.04 -0.18 -0.04 2.98 2.82 1vlqG1 TYR 110 HD2 0.13 0.08 -0.24 -0.04 7.15 7.08 1vlqG1 TYR 110 HE2 0.24 -0.02 -0.12 -0.04 6.85 6.91 1vlqG1 ILE 111 H 0.08 0.57 0.25 -0.55 8.25 8.60 1vlqG1 ILE 111 HA 0.10 0.22 0.83 -0.75 4.18 4.58 1vlqG1 ILE 111 HB 0.04 0.04 0.06 -0.04 1.89 1.99 1vlqG1 ILE 111 HG12 0.05 -0.07 0.04 -0.04 1.49 1.48 1vlqG1 ILE 111 HG13 0.05 0.05 0.03 -0.04 1.21 1.30 1vlqG1 ILE 111 HG23 -0.04 -0.03 -0.21 -0.04 0.93 0.61 1vlqG1 ILE 111 HD13 0.09 0.01 -0.18 -0.04 0.88 0.76 1vlqG1 CYS 112 H 0.11 0.60 0.35 -0.55 8.50 9.01 1vlqG1 CYS 112 HA 0.09 0.29 1.05 -0.75 4.58 5.26 1vlqG1 CYS 112 HB2 0.29 0.02 -0.06 -0.04 2.97 3.18 1vlqG1 CYS 112 HB3 0.20 -0.06 0.18 -0.04 2.97 3.25 1vlqG1 PHE 113 H 0.10 0.72 0.32 -0.55 8.34 8.94 1vlqG1 PHE 113 HA -0.03 0.24 1.02 -0.75 4.62 5.10 1vlqG1 PHE 113 HB2 -0.08 0.01 0.02 -0.04 3.15 3.05 1vlqG1 PHE 113 HB3 -0.14 -0.07 0.22 -0.04 3.06 3.03 1vlqG1 PHE 113 HD2 -0.08 -0.06 -0.24 -0.04 7.28 6.86 1vlqG1 PHE 113 HE2 -0.05 0.02 -0.25 -0.04 7.38 7.06 1vlqG1 PHE 113 HZ -0.47 -0.00 -0.20 -0.04 7.32 6.61 1vlqG1 VAL 114 H -0.26 0.75 0.28 -0.55 8.24 8.46 1vlqG1 VAL 114 HA -0.30 0.25 0.75 -0.75 4.13 4.08 1vlqG1 VAL 114 HB -0.30 -0.14 0.18 -0.04 2.12 1.82 1vlqG1 VAL 114 HG13 -1.20 0.02 -0.06 -0.04 0.97 -0.31 1vlqG1 VAL 114 HG23 -0.51 0.02 -0.11 -0.04 0.95 0.30 1vlqG1 ASP 116 HA -0.11 -0.24 0.22 -0.75 4.63 3.75 1vlqG1 ASP 116 HB2 -0.26 0.09 -0.07 -0.04 2.71 2.43 1vlqG1 ASP 116 HB3 -0.15 0.03 0.05 -0.04 2.70 2.59 1vlqG1 THR 117 H -0.08 0.00 0.15 -0.55 8.28 7.80 1vlqG1 THR 117 HA -0.02 0.22 0.86 -0.75 4.39 4.71 1vlqG1 THR 117 HB -0.09 -0.02 0.18 -0.04 4.32 4.35 1vlqG1 THR 117 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.12 1vlqG1 ARG 118 H -0.07 0.18 0.13 -0.55 8.46 8.15 1vlqG1 ARG 118 HA -0.09 0.14 0.06 -0.75 4.34 3.70 1vlqG1 ARG 118 HB2 -0.04 0.11 -0.14 -0.04 1.90 1.79 1vlqG1 ARG 118 HB3 -0.07 0.08 0.03 -0.04 1.80 1.81 1vlqG1 ARG 118 HG2 -0.17 -0.02 0.08 -0.04 1.67 1.51 1vlqG1 ARG 118 HG3 -0.09 -0.06 0.06 -0.04 1.67 1.53 1vlqG1 ARG 118 HD2 -0.42 -0.06 -0.02 -0.04 3.22 2.68 1vlqG1 ARG 118 HD3 -0.09 -0.05 0.01 -0.04 3.22 3.05 1vlqG1 GLY 119 H -0.11 0.80 0.24 -0.55 8.43 8.82 1vlqG1 GLY 119 HA2 -0.06 -0.01 0.38 -0.51 4.01 3.81 1vlqG1 GLY 119 HA3 -0.01 0.00 0.19 -0.51 4.01 3.68 1vlqG1 GLN 120 H -0.25 0.38 -0.49 -0.55 8.47 7.57 1vlqG1 GLN 120 HA -0.29 0.12 0.77 -0.75 4.36 4.20 1vlqG1 GLN 120 HB2 -0.31 0.20 0.18 -0.04 2.15 2.18 1vlqG1 GLN 120 HB3 -0.40 -0.27 0.19 -0.04 2.02 1.50 1vlqG1 GLN 120 HG2 -2.38 0.01 -0.08 -0.04 2.40 -0.10 1vlqG1 GLN 120 HG3 -0.70 0.27 -0.13 -0.04 2.39 1.80 1vlqG1 GLN 120 HE21 0.04 -0.08 0.02 -0.04 6.97 6.91 1vlqG1 GLN 120 HE22 -0.33 0.13 -0.01 -0.04 7.69 7.43 1vlqG1 GLY 121 H -0.22 0.36 -0.09 -0.55 8.43 7.94 1vlqG1 GLY 121 HA2 -0.23 0.10 -0.30 -0.51 4.01 3.08 1vlqG1 GLY 121 HA3 -0.15 -0.09 0.05 -0.51 4.01 3.31 1vlqG1 SER 122 H -0.10 -0.05 -0.27 -0.55 8.46 7.49 1vlqG1 SER 122 HA -0.06 0.16 0.76 -0.75 4.49 4.60 1vlqG1 SER 122 HB2 0.00 -0.05 -0.08 -0.04 3.95 3.78 1vlqG1 SER 122 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 1vlqG1 GLY 123 H -0.09 0.39 0.20 -0.55 8.43 8.39 1vlqG1 GLY 123 HA2 0.09 0.17 0.78 -0.51 4.01 4.54 1vlqG1 GLY 123 HA3 0.15 -0.05 0.40 -0.51 4.01 4.00 1vlqG1 TRP 124 H -0.21 0.21 0.20 -0.55 7.97 7.62 1vlqG1 TRP 124 HA 0.03 0.25 0.89 -0.75 4.62 5.03 1vlqG1 TRP 124 HB2 0.03 -0.00 0.08 -0.04 3.23 3.30 1vlqG1 TRP 124 HB3 0.04 0.02 -0.13 -0.04 3.23 3.11 1vlqG1 TRP 124 HD1 0.06 -0.02 -0.11 -0.04 7.22 7.11 1vlqG1 TRP 124 HE1 0.10 0.17 -0.36 -0.04 10.20 10.07 1vlqG1 TRP 124 HE3 0.01 0.02 -0.18 -0.04 7.59 7.40 1vlqG1 TRP 124 HZ2 0.16 -0.15 -0.01 -0.04 7.44 7.39 1vlqG1 TRP 124 HZ3 -0.08 0.04 -0.04 -0.04 7.13 7.01 1vlqG1 TRP 124 HH2 0.14 0.03 -0.01 -0.04 7.19 7.31 1vlqG1 LEU 125 H -0.64 0.17 0.17 -0.55 8.37 7.52 1vlqG1 LEU 125 HA -0.13 0.15 0.63 -0.75 4.35 4.24 1vlqG1 LEU 125 HB2 -0.97 0.03 -0.19 -0.04 1.64 0.46 1vlqG1 LEU 125 HB3 -0.91 -0.23 0.11 -0.04 1.64 0.56 1vlqG1 LEU 125 HG -0.11 0.03 -0.05 -0.04 1.64 1.47 1vlqG1 LEU 125 HD13 0.02 -0.02 0.11 -0.04 0.93 1.00 1vlqG1 LEU 125 HD23 -0.07 0.05 -0.03 -0.04 0.89 0.79 1vlqG1 LYS 126 H -0.11 0.11 0.06 -0.55 8.42 7.92 1vlqG1 LYS 126 HA -0.13 0.36 0.26 -0.75 4.32 4.06 1vlqG1 LYS 126 HB2 -0.10 0.14 0.10 -0.04 1.87 1.97 1vlqG1 LYS 126 HB3 -0.06 -0.00 0.05 -0.04 1.79 1.73 1vlqG1 LYS 126 HG2 -0.20 -0.08 0.02 -0.04 1.46 1.16 1vlqG1 LYS 126 HG3 -0.23 -0.04 -0.15 -0.04 1.46 1.00 1vlqG1 GLY 127 H -0.12 0.59 0.34 -0.55 8.43 8.70 1vlqG1 GLY 127 HA2 -0.13 -0.00 0.70 -0.51 4.01 4.06 1vlqG1 GLY 127 HA3 -0.14 -0.02 0.37 -0.51 4.01 3.71 1vlqG1 ASP 128 H -0.16 0.04 0.16 -0.55 8.40 7.89 1vlqG1 ASP 128 HA -0.11 0.25 0.91 -0.75 4.63 4.93 1vlqG1 ASP 128 HB2 -0.20 0.01 -0.00 -0.04 2.71 2.48 1vlqG1 ASP 128 HB3 -0.13 0.05 0.12 -0.04 2.70 2.70 1vlqG1 THR 129 H -0.13 -0.02 0.03 -0.55 8.28 7.60 1vlqG1 THR 129 HA -0.12 0.31 0.82 -0.75 4.39 4.65 1vlqG1 THR 129 HB -0.12 -0.12 -0.16 -0.04 4.32 3.88 1vlqG1 THR 129 HG23 -0.10 0.13 -0.03 -0.04 1.22 1.18 1vlqG1 PRO 130 HA -0.15 0.01 0.65 -0.51 4.44 4.44 1vlqG1 PRO 130 HB2 -0.53 0.26 0.04 -0.04 2.28 2.01 1vlqG1 PRO 130 HB3 -0.23 -0.01 0.11 -0.04 2.02 1.85 1vlqG1 PRO 130 HG2 -0.28 0.05 0.04 -0.04 2.03 1.80 1vlqG1 PRO 130 HG3 -0.18 0.04 0.09 -0.04 2.03 1.93 1vlqG1 PRO 130 HD2 -0.07 0.18 0.28 -0.04 3.68 4.03 1vlqG1 PRO 130 HD3 -0.11 0.24 0.26 -0.04 3.65 4.00 1vlqG1 ASP 131 H -0.13 0.09 0.16 -0.55 8.40 7.97 1vlqG1 ASP 131 HA -0.02 0.13 0.66 -0.75 4.63 4.66 1vlqG1 ASP 131 HB2 0.06 -0.00 -0.13 -0.04 2.71 2.60 1vlqG1 ASP 131 HB3 -0.02 0.01 -0.00 -0.04 2.70 2.64 1vlqG1 TYR 132 H 0.13 0.22 0.00 -0.55 8.29 8.09 1vlqG1 TYR 132 HA -0.01 0.17 0.53 -0.75 4.56 4.49 1vlqG1 TYR 132 HB2 0.00 -0.03 0.09 -0.04 3.06 3.09 1vlqG1 TYR 132 HB3 -0.01 0.06 0.02 -0.04 2.98 3.01 1vlqG1 TYR 132 HD2 -0.04 -0.04 -0.13 -0.04 7.15 6.91 1vlqG1 TYR 132 HE2 -0.06 0.02 -0.05 -0.04 6.85 6.71 1vlqG1 PRO 133 HA 0.03 0.06 0.45 -0.51 4.44 4.47 1vlqG1 PRO 133 HB2 0.02 0.13 -0.37 -0.04 2.28 2.02 1vlqG1 PRO 133 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 1vlqG1 PRO 133 HG2 0.04 0.06 -0.02 -0.04 2.03 2.07 1vlqG1 PRO 133 HG3 0.01 0.02 -0.04 -0.04 2.03 1.98 1vlqG1 PRO 133 HD2 0.05 0.12 0.12 -0.04 3.68 3.92 1vlqG1 PRO 133 HD3 -0.01 0.09 -0.05 -0.04 3.65 3.64 1vlqG1 GLU 134 H 0.03 0.17 0.08 -0.55 8.60 8.33 1vlqG1 GLU 134 HA 0.06 0.08 0.68 -0.75 4.29 4.37 1vlqG1 GLU 134 HB2 0.03 -0.03 0.23 -0.04 2.09 2.28 1vlqG1 GLU 134 HB3 0.05 -0.04 0.08 -0.04 1.99 2.04 1vlqG1 GLU 134 HG2 0.08 -0.02 0.06 -0.04 2.34 2.43 1vlqG1 GLU 134 HG3 0.07 0.22 0.14 -0.04 2.34 2.72 1vlqG1 GLY 135 H 0.04 0.32 -0.03 -0.55 8.43 8.22 1vlqG1 GLY 135 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 1vlqG1 GLY 135 HA3 0.02 0.04 0.39 -0.51 4.01 3.95 1vlqG1 PRO 136 HA 0.01 0.07 0.61 -0.51 4.44 4.61 1vlqG1 PRO 136 HB2 0.01 -0.01 -0.08 -0.04 2.28 2.17 1vlqG1 PRO 136 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 1vlqG1 PRO 136 HG2 0.01 0.01 0.06 -0.04 2.03 2.08 1vlqG1 PRO 136 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1vlqG1 PRO 136 HD2 0.01 0.24 0.29 -0.04 3.68 4.18 1vlqG1 PRO 136 HD3 0.01 0.04 0.21 -0.04 3.65 3.87 1vlqG1 VAL 137 H 0.00 0.16 0.07 -0.55 8.24 7.91 1vlqG1 VAL 137 HA -0.00 0.10 0.69 -0.75 4.13 4.16 1vlqG1 VAL 137 HB -0.01 -0.04 0.17 -0.04 2.12 2.20 1vlqG1 VAL 137 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.83 1vlqG1 VAL 137 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 1vlqG1 ASP 138 H 0.01 0.14 0.04 -0.55 8.40 8.05 1vlqG1 ASP 138 HA 0.02 0.03 0.19 -0.75 4.63 4.11 1vlqG1 ASP 138 HB2 0.02 -0.12 0.04 -0.04 2.71 2.61 1vlqG1 ASP 138 HB3 0.04 0.11 -0.02 -0.04 2.70 2.78 1vlqG1 PRO 139 HA 0.07 0.03 0.48 -0.51 4.44 4.52 1vlqG1 PRO 139 HB2 0.09 -0.03 0.06 -0.04 2.28 2.36 1vlqG1 PRO 139 HB3 0.13 0.04 0.06 -0.04 2.02 2.21 1vlqG1 PRO 139 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 1vlqG1 PRO 139 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 1vlqG1 PRO 139 HD2 0.04 0.04 0.19 -0.04 3.68 3.91 1vlqG1 PRO 139 HD3 0.03 0.14 0.16 -0.04 3.65 3.94 1vlqG1 GLN 140 H 0.10 0.24 0.22 -0.55 8.47 8.49 1vlqG1 GLN 140 HA 0.42 0.08 0.69 -0.75 4.36 4.78 1vlqG1 GLN 140 HB2 0.06 -0.01 -0.18 -0.04 2.15 1.98 1vlqG1 GLN 140 HB3 0.05 0.08 -0.29 -0.04 2.02 1.82 1vlqG1 GLN 140 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.27 1vlqG1 GLN 140 HG3 -0.02 -0.04 -0.43 -0.04 2.39 1.86 1vlqG1 GLN 140 HE21 -0.25 0.28 0.09 -0.04 6.97 7.06 1vlqG1 GLN 140 HE22 -0.12 0.19 -0.14 -0.04 7.69 7.58 1vlqG1 TYR 141 H 0.44 0.11 0.08 -0.55 8.29 8.38 1vlqG1 TYR 141 HA 0.11 0.12 0.66 -0.75 4.56 4.70 1vlqG1 TYR 141 HB2 0.29 -0.04 0.09 -0.04 3.06 3.36 1vlqG1 TYR 141 HB3 0.15 -0.01 0.03 -0.04 2.98 3.12 1vlqG1 TYR 141 HD2 0.11 0.05 -0.08 -0.04 7.15 7.19 1vlqG1 TYR 141 HE2 0.15 -0.03 -0.01 -0.04 6.85 6.92 1vlqG1 PRO 142 HA -0.19 0.03 0.44 -0.51 4.44 4.21 1vlqG1 PRO 142 HB2 -0.20 -0.03 0.06 -0.04 2.28 2.07 1vlqG1 PRO 142 HB3 -0.17 0.03 0.06 -0.04 2.02 1.89 1vlqG1 PRO 142 HG2 -0.42 0.01 0.09 -0.04 2.03 1.67 1vlqG1 PRO 142 HG3 -0.26 0.06 0.09 -0.04 2.03 1.88 1vlqG1 PRO 142 HD2 -1.93 0.05 0.21 -0.04 3.68 1.96 1vlqG1 PRO 142 HD3 -0.46 0.21 0.21 -0.04 3.65 3.57 1vlqG1 GLY 143 H -0.31 0.17 0.20 -0.55 8.43 7.95 1vlqG1 GLY 143 HA2 -0.50 -0.01 0.31 -0.51 4.01 3.30 1vlqG1 GLY 143 HA3 0.02 0.11 0.87 -0.51 4.01 4.50 1vlqG1 PHE 144 H 0.24 0.06 0.12 -0.55 8.34 8.21 1vlqG1 PHE 144 HA -0.39 0.25 0.66 -0.75 4.62 4.38 1vlqG1 PHE 144 HB2 -0.04 -0.05 0.14 -0.04 3.15 3.16 1vlqG1 PHE 144 HB3 -1.25 0.04 0.11 -0.04 3.06 1.92 1vlqG1 PHE 144 HD2 -0.73 -0.02 0.01 -0.04 7.28 6.50 1vlqG1 PHE 144 HE2 -0.29 0.02 -0.03 -0.04 7.38 7.04 1vlqG1 PHE 144 HZ -0.19 0.20 0.07 -0.04 7.32 7.36 1vlqG1 THR 146 HA -0.12 -0.05 0.22 -0.75 4.39 3.69 1vlqG1 THR 146 HB -0.60 -0.02 0.17 -0.04 4.32 3.83 1vlqG1 THR 146 HG23 -0.05 -0.00 -0.04 -0.04 1.22 1.08 1vlqG1 ARG 147 H -0.02 0.35 -1.64 -0.55 8.46 6.59 1vlqG1 ARG 147 HA -0.05 0.08 0.47 -0.75 4.34 4.09 1vlqG1 ARG 147 HB2 -0.19 0.15 0.07 -0.04 1.90 1.89 1vlqG1 ARG 147 HB3 -0.19 0.01 0.21 -0.04 1.80 1.79 1vlqG1 ARG 147 HG2 -0.04 -0.00 -0.12 -0.04 1.67 1.46 1vlqG1 ARG 147 HG3 -0.07 0.03 -0.02 -0.04 1.67 1.57 1vlqG1 ARG 147 HD2 -0.19 -0.05 0.03 -0.04 3.22 2.97 1vlqG1 ARG 147 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1vlqG1 GLY 148 H -0.01 0.27 0.23 -0.55 8.43 8.38 1vlqG1 GLY 148 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1vlqG1 GLY 148 HA3 0.04 0.37 0.35 -0.51 4.01 4.25 1vlqG1 ILE 149 H -0.07 0.39 -0.23 -0.55 8.25 7.78 1vlqG1 ILE 149 HA -0.31 0.06 0.04 -0.75 4.18 3.22 1vlqG1 ILE 149 HB -0.20 -0.01 -0.13 -0.04 1.89 1.51 1vlqG1 ILE 149 HG12 -0.45 -0.01 0.04 -0.04 1.49 1.03 1vlqG1 ILE 149 HG13 -0.81 -0.02 -0.02 -0.04 1.21 0.32 1vlqG1 ILE 149 HG23 -0.71 0.04 -0.03 -0.04 0.93 0.19 1vlqG1 ILE 149 HD13 -0.44 0.00 -0.03 -0.04 0.88 0.37 1vlqG1 LEU 150 H -0.08 0.09 -0.43 -0.55 8.37 7.40 1vlqG1 LEU 150 HA -0.07 0.09 0.39 -0.75 4.35 4.01 1vlqG1 LEU 150 HB2 -0.01 0.02 -0.00 -0.04 1.64 1.60 1vlqG1 LEU 150 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.69 1vlqG1 LEU 150 HG 0.00 0.00 -0.04 -0.04 1.64 1.57 1vlqG1 LEU 150 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1vlqG1 LEU 150 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1vlqG1 ASP 151 H -0.05 0.45 -0.38 -0.55 8.40 7.86 1vlqG1 ASP 151 HA -0.05 0.14 0.55 -0.75 4.63 4.52 1vlqG1 ASP 151 HB2 -0.01 0.13 -0.24 -0.04 2.71 2.55 1vlqG1 ASP 151 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 1vlqG1 PRO 152 HA 0.13 0.09 0.42 -0.51 4.44 4.57 1vlqG1 PRO 152 HB2 -1.28 0.06 -0.03 -0.04 2.28 0.99 1vlqG1 PRO 152 HB3 -0.78 0.11 0.14 -0.04 2.02 1.45 1vlqG1 PRO 152 HG2 -0.67 0.02 0.07 -0.04 2.03 1.41 1vlqG1 PRO 152 HG3 -0.92 0.05 0.06 -0.04 2.03 1.18 1vlqG1 PRO 152 HD2 -0.14 0.09 0.21 -0.04 3.68 3.80 1vlqG1 PRO 152 HD3 -0.12 0.15 0.11 -0.04 3.65 3.76 1vlqG1 ARG 153 H -0.02 0.06 -0.27 -0.55 8.46 7.68 1vlqG1 ARG 153 HA 0.21 0.12 0.41 -0.75 4.34 4.33 1vlqG1 ARG 153 HB2 0.03 -0.04 0.01 -0.04 1.90 1.87 1vlqG1 ARG 153 HB3 0.06 0.06 0.00 -0.04 1.80 1.88 1vlqG1 ARG 153 HG2 0.11 0.06 0.02 -0.04 1.67 1.81 1vlqG1 ARG 153 HG3 0.07 -0.08 0.02 -0.04 1.67 1.64 1vlqG1 ARG 153 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1vlqG1 ARG 153 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1vlqG1 THR 154 H 0.04 0.21 -0.26 -0.55 8.28 7.72 1vlqG1 THR 154 HA 0.02 0.14 0.84 -0.75 4.39 4.63 1vlqG1 THR 154 HB 0.01 -0.04 0.20 -0.04 4.32 4.46 1vlqG1 THR 154 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 1vlqG1 TYR 155 H 0.10 0.24 -0.30 -0.55 8.29 7.78 1vlqG1 TYR 155 HA -0.15 0.12 0.28 -0.75 4.56 4.06 1vlqG1 TYR 155 HB2 -0.20 0.11 -0.05 -0.04 3.06 2.88 1vlqG1 TYR 155 HB3 -0.53 -0.00 0.08 -0.04 2.98 2.48 1vlqG1 TYR 155 HD2 -1.12 0.05 -0.31 -0.04 7.15 5.72 1vlqG1 TYR 155 HE2 -0.16 0.01 -0.07 -0.04 6.85 6.60 1vlqG1 TYR 156 H -0.51 0.62 0.32 -0.55 8.29 8.17 1vlqG1 TYR 156 HA -0.40 0.06 0.38 -0.75 4.56 3.85 1vlqG1 TYR 156 HB2 -0.37 0.09 0.25 -0.04 3.06 2.99 1vlqG1 TYR 156 HB3 -0.88 0.02 0.26 -0.04 2.98 2.35 1vlqG1 TYR 156 HD2 -0.86 0.00 0.01 -0.04 7.15 6.27 1vlqG1 TYR 156 HE2 -0.50 -0.01 -0.03 -0.04 6.85 6.27 1vlqG1 TYR 157 H -1.23 0.14 -0.19 -0.55 8.29 6.46 1vlqG1 TYR 157 HA -0.74 0.00 0.44 -0.75 4.56 3.50 1vlqG1 TYR 157 HB2 -0.69 0.04 0.04 -0.04 3.06 2.40 1vlqG1 TYR 157 HB3 -1.24 0.06 0.07 -0.04 2.98 1.83 1vlqG1 TYR 157 HD2 -0.24 0.01 0.00 -0.04 7.15 6.89 1vlqG1 TYR 157 HE2 0.26 -0.01 -0.03 -0.04 6.85 7.04 1vlqG1 ARG 158 H -0.37 0.37 -0.31 -0.55 8.46 7.59 1vlqG1 ARG 158 HA 0.70 0.06 0.55 -0.75 4.34 4.90 1vlqG1 ARG 158 HB2 0.42 0.04 0.13 -0.04 1.90 2.44 1vlqG1 ARG 158 HB3 -0.07 0.18 0.06 -0.04 1.80 1.93 1vlqG1 ARG 158 HG2 0.05 -0.06 -0.09 -0.04 1.67 1.52 1vlqG1 ARG 158 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.58 1vlqG1 ARG 158 HD2 0.19 0.10 0.11 -0.04 3.22 3.58 1vlqG1 ARG 158 HD3 0.03 0.05 0.01 -0.04 3.22 3.27 1vlqG1 ARG 159 H -0.43 0.37 -0.19 -0.55 8.46 7.65 1vlqG1 ARG 159 HA -0.57 0.06 0.47 -0.75 4.34 3.55 1vlqG1 ARG 159 HB2 -0.51 0.14 0.20 -0.04 1.90 1.69 1vlqG1 ARG 159 HB3 -0.41 -0.03 0.08 -0.04 1.80 1.40 1vlqG1 ARG 159 HG2 -1.77 -0.02 -0.04 -0.04 1.67 -0.20 1vlqG1 ARG 159 HG3 -0.56 0.09 -0.01 -0.04 1.67 1.15 1vlqG1 ARG 159 HD2 -0.21 -0.01 0.03 -0.04 3.22 2.99 1vlqG1 ARG 159 HD3 -0.25 0.01 -0.00 -0.04 3.22 2.94 1vlqG1 VAL 160 H -0.50 0.35 0.06 -0.55 8.24 7.60 1vlqG1 VAL 160 HA -0.12 0.04 0.46 -0.75 4.13 3.76 1vlqG1 VAL 160 HB -0.17 0.00 0.14 -0.04 2.12 2.04 1vlqG1 VAL 160 HG13 0.13 -0.01 -0.07 -0.04 0.97 0.98 1vlqG1 VAL 160 HG23 -0.83 0.03 0.05 -0.04 0.95 0.17 1vlqG1 PHE 161 H 0.10 0.66 -0.14 -0.55 8.34 8.40 1vlqG1 PHE 161 HA -0.10 0.00 0.39 -0.75 4.62 4.16 1vlqG1 PHE 161 HB2 0.33 0.11 0.14 -0.04 3.15 3.70 1vlqG1 PHE 161 HB3 -0.26 -0.01 -0.01 -0.04 3.06 2.75 1vlqG1 PHE 161 HD2 0.09 -0.04 -0.05 -0.04 7.28 7.24 1vlqG1 PHE 161 HE2 0.35 -0.04 -0.01 -0.04 7.38 7.63 1vlqG1 PHE 161 HZ 0.11 0.02 -0.00 -0.04 7.32 7.41 1vlqG1 THR 162 H 0.28 0.43 -0.27 -0.55 8.28 8.16 1vlqG1 THR 162 HA 0.20 0.05 0.50 -0.75 4.39 4.38 1vlqG1 THR 162 HB 0.27 0.07 0.20 -0.04 4.32 4.81 1vlqG1 THR 162 HG23 0.22 -0.02 -0.15 -0.04 1.22 1.22 1vlqG1 ASP 163 H 0.12 0.64 0.01 -0.55 8.40 8.62 1vlqG1 ASP 163 HA 0.21 -0.04 0.46 -0.75 4.63 4.51 1vlqG1 ASP 163 HB2 0.10 0.14 0.15 -0.04 2.71 3.06 1vlqG1 ASP 163 HB3 0.20 0.03 -0.01 -0.04 2.70 2.88 1vlqG1 ALA 164 H 0.08 0.47 -0.32 -0.55 8.40 8.08 1vlqG1 ALA 164 HA 0.18 0.02 0.34 -0.75 4.34 4.13 1vlqG1 ALA 164 HB3 -0.36 0.02 0.05 -0.04 1.41 1.08 1vlqG1 VAL 165 H 0.01 0.57 -0.05 -0.55 8.24 8.21 1vlqG1 VAL 165 HA -0.04 0.00 0.53 -0.75 4.13 3.87 1vlqG1 VAL 165 HB 0.04 0.12 0.15 -0.04 2.12 2.39 1vlqG1 VAL 165 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 1vlqG1 VAL 165 HG23 -0.09 0.04 -0.01 -0.04 0.95 0.85 1vlqG1 ARG 166 H 0.08 0.52 -0.25 -0.55 8.46 8.26 1vlqG1 ARG 166 HA -0.00 -0.00 0.39 -0.75 4.34 3.98 1vlqG1 ARG 166 HB2 0.29 0.08 0.14 -0.04 1.90 2.37 1vlqG1 ARG 166 HB3 0.20 0.08 0.09 -0.04 1.80 2.12 1vlqG1 ARG 166 HG2 0.10 -0.04 0.02 -0.04 1.67 1.71 1vlqG1 ARG 166 HG3 0.14 -0.06 -0.07 -0.04 1.67 1.64 1vlqG1 ARG 166 HD2 0.07 -0.11 0.01 -0.04 3.22 3.15 1vlqG1 ARG 166 HD3 0.08 -0.07 -0.08 -0.04 3.22 3.11 1vlqG1 ALA 167 H -0.06 0.44 -0.23 -0.55 8.40 8.00 1vlqG1 ALA 167 HA -1.28 0.03 0.37 -0.75 4.34 2.70 1vlqG1 ALA 167 HB3 -0.21 0.05 -0.00 -0.04 1.41 1.21 1vlqG1 VAL 168 H -0.19 0.38 -0.33 -0.55 8.24 7.55 1vlqG1 VAL 168 HA -0.32 0.03 0.44 -0.75 4.13 3.53 1vlqG1 VAL 168 HB -0.09 0.14 0.08 -0.04 2.12 2.21 1vlqG1 VAL 168 HG13 -0.09 -0.03 -0.17 -0.04 0.97 0.65 1vlqG1 VAL 168 HG23 -0.04 0.05 0.03 -0.04 0.95 0.95 1vlqG1 GLU 169 H -0.15 0.31 -0.22 -0.55 8.60 8.00 1vlqG1 GLU 169 HA -0.07 0.03 0.43 -0.75 4.29 3.92 1vlqG1 GLU 169 HB2 -0.06 0.20 0.15 -0.04 2.09 2.34 1vlqG1 GLU 169 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 1vlqG1 GLU 169 HG2 -0.04 0.13 0.09 -0.04 2.34 2.49 1vlqG1 GLU 169 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1vlqG1 ALA 170 H -0.30 0.53 -0.18 -0.55 8.40 7.90 1vlqG1 ALA 170 HA 0.03 0.02 0.41 -0.75 4.34 4.05 1vlqG1 ALA 170 HB3 -0.24 0.01 -0.01 -0.04 1.41 1.13 1vlqG1 ALA 171 H -0.50 0.59 -0.14 -0.55 8.40 7.80 1vlqG1 ALA 171 HA 0.19 -0.00 0.45 -0.75 4.34 4.22 1vlqG1 ALA 171 HB3 -0.35 0.01 0.01 -0.04 1.41 1.04 1vlqG1 ALA 172 H -0.10 0.58 -0.24 -0.55 8.40 8.10 1vlqG1 ALA 172 HA -0.02 0.02 0.35 -0.75 4.34 3.93 1vlqG1 ALA 172 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1vlqG1 SER 173 H 0.07 0.25 -0.59 -0.55 8.46 7.64 1vlqG1 SER 173 HA 0.04 0.01 0.38 -0.75 4.49 4.15 1vlqG1 SER 173 HB2 0.11 -0.12 0.08 -0.04 3.95 3.98 1vlqG1 SER 173 HB3 0.09 0.06 0.09 -0.04 3.93 4.12 1vlqG1 PHE 174 H 0.13 0.40 -0.42 -0.55 8.34 7.90 1vlqG1 PHE 174 HA -0.33 0.03 0.42 -0.75 4.62 3.99 1vlqG1 PHE 174 HB2 -0.63 0.04 0.06 -0.04 3.15 2.58 1vlqG1 PHE 174 HB3 -0.25 0.06 0.07 -0.04 3.06 2.90 1vlqG1 PHE 174 HD2 -1.04 0.01 -0.11 -0.04 7.28 6.10 1vlqG1 PHE 174 HE2 -0.54 0.01 -0.07 -0.04 7.38 6.74 1vlqG1 PHE 174 HZ -0.52 -0.02 -0.08 -0.04 7.32 6.66 1vlqG1 PRO 175 HA -0.18 0.14 0.30 -0.51 4.44 4.19 1vlqG1 PRO 175 HB2 -0.34 0.00 0.03 -0.04 2.28 1.92 1vlqG1 PRO 175 HB3 -0.20 -0.01 0.10 -0.04 2.02 1.87 1vlqG1 PRO 175 HG2 -0.45 -0.02 0.10 -0.04 2.03 1.62 1vlqG1 PRO 175 HG3 -0.26 0.06 0.13 -0.04 2.03 1.91 1vlqG1 PRO 175 HD2 -1.68 0.02 0.18 -0.04 3.68 2.16 1vlqG1 PRO 175 HD3 -0.48 0.23 0.30 -0.04 3.65 3.66 1vlqG1 GLN 176 H -0.52 0.05 -0.17 -0.55 8.47 7.29 1vlqG1 GLN 176 HA -0.07 0.17 0.54 -0.75 4.36 4.24 1vlqG1 GLN 176 HB2 0.21 -0.03 -0.01 -0.04 2.15 2.27 1vlqG1 GLN 176 HB3 0.04 0.15 0.20 -0.04 2.02 2.37 1vlqG1 GLN 176 HG2 -0.09 0.01 0.02 -0.04 2.40 2.30 1vlqG1 GLN 176 HG3 -0.28 -0.09 0.03 -0.04 2.39 2.01 1vlqG1 GLN 176 HE21 0.23 -0.02 -0.04 -0.04 6.97 7.10 1vlqG1 GLN 176 HE22 0.14 -0.05 -0.03 -0.04 7.69 7.72 1vlqG1 VAL 177 H 0.02 0.42 -0.48 -0.55 8.24 7.66 1vlqG1 VAL 177 HA 0.02 0.15 0.62 -0.75 4.13 4.16 1vlqG1 VAL 177 HB 0.04 0.28 0.06 -0.04 2.12 2.45 1vlqG1 VAL 177 HG13 -0.02 -0.05 -0.41 -0.04 0.97 0.45 1vlqG1 VAL 177 HG23 0.11 -0.03 -0.12 -0.04 0.95 0.87 1vlqG1 ASP 178 H -0.06 0.79 0.19 -0.55 8.40 8.78 1vlqG1 ASP 178 HA -0.07 0.04 0.61 -0.75 4.63 4.45 1vlqG1 ASP 178 HB2 -0.09 0.02 -0.25 -0.04 2.71 2.35 1vlqG1 ASP 178 HB3 -0.14 0.06 -0.17 -0.04 2.70 2.41 1vlqG1 GLN 179 H -0.06 0.21 0.14 -0.55 8.47 8.22 1vlqG1 GLN 179 HA -0.06 0.12 0.21 -0.75 4.36 3.87 1vlqG1 GLN 179 HB2 -0.04 -0.06 0.08 -0.04 2.15 2.09 1vlqG1 GLN 179 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1vlqG1 GLN 179 HG2 -0.04 0.03 -0.03 -0.04 2.40 2.33 1vlqG1 GLN 179 HG3 -0.04 0.11 0.09 -0.04 2.39 2.51 1vlqG1 GLN 179 HE21 -0.02 -0.10 -0.00 -0.04 6.97 6.80 1vlqG1 GLN 179 HE22 -0.03 0.06 0.04 -0.04 7.69 7.72 1vlqG1 GLU 180 H -0.10 0.02 -0.33 -0.55 8.60 7.65 1vlqG1 GLU 180 HA -0.07 0.19 0.63 -0.75 4.29 4.29 1vlqG1 GLU 180 HB2 -0.11 -0.04 0.00 -0.04 2.09 1.91 1vlqG1 GLU 180 HB3 -0.09 0.06 0.09 -0.04 1.99 2.01 1vlqG1 GLU 180 HG2 -0.05 -0.07 -0.01 -0.04 2.34 2.17 1vlqG1 GLU 180 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 1vlqG1 ARG 181 H -0.20 0.43 -0.42 -0.55 8.46 7.71 1vlqG1 ARG 181 HA -0.82 0.20 0.76 -0.75 4.34 3.72 1vlqG1 ARG 181 HB2 -0.38 0.02 0.10 -0.04 1.90 1.60 1vlqG1 ARG 181 HB3 -0.77 -0.06 0.18 -0.04 1.80 1.10 1vlqG1 ARG 181 HG2 -1.53 0.12 -0.09 -0.04 1.67 0.13 1vlqG1 ARG 181 HG3 -0.46 -0.12 -0.43 -0.04 1.67 0.62 1vlqG1 ARG 181 HD2 -0.41 -0.02 -0.02 -0.04 3.22 2.73 1vlqG1 ARG 181 HD3 -0.25 0.06 -0.05 -0.04 3.22 2.94 1vlqG1 ILE 182 H -0.08 0.29 -0.14 -0.55 8.25 7.76 1vlqG1 ILE 182 HA -0.04 0.22 1.04 -0.75 4.18 4.64 1vlqG1 ILE 182 HB -0.04 0.13 0.12 -0.04 1.89 2.06 1vlqG1 ILE 182 HG12 -0.06 -0.00 -0.15 -0.04 1.49 1.24 1vlqG1 ILE 182 HG13 -0.07 -0.00 -0.12 -0.04 1.21 0.97 1vlqG1 ILE 182 HG23 -0.07 -0.04 -0.24 -0.04 0.93 0.55 1vlqG1 ILE 182 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.72 1vlqG1 VAL 183 H -0.02 0.93 0.44 -0.55 8.24 9.03 1vlqG1 VAL 183 HA 0.05 0.16 0.91 -0.75 4.13 4.50 1vlqG1 VAL 183 HB -0.18 -0.00 0.11 -0.04 2.12 2.01 1vlqG1 VAL 183 HG13 -0.13 -0.02 -0.24 -0.04 0.97 0.54 1vlqG1 VAL 183 HG23 0.25 0.02 -0.22 -0.04 0.95 0.96 1vlqG1 ILE 184 H -0.01 0.70 0.42 -0.55 8.25 8.81 1vlqG1 ILE 184 HA -0.11 0.26 1.07 -0.75 4.18 4.65 1vlqG1 ILE 184 HB 0.18 -0.05 0.06 -0.04 1.89 2.04 1vlqG1 ILE 184 HG12 0.02 0.04 0.07 -0.04 1.49 1.58 1vlqG1 ILE 184 HG13 0.02 -0.08 0.21 -0.04 1.21 1.32 1vlqG1 ILE 184 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.83 1vlqG1 ILE 184 HD13 0.02 0.02 -0.12 -0.04 0.88 0.75 1vlqG1 ALA 185 H -0.11 0.68 0.40 -0.55 8.40 8.82 1vlqG1 ALA 185 HA -0.00 0.30 1.09 -0.75 4.34 4.97 1vlqG1 ALA 185 HB3 -0.03 -0.02 -0.10 -0.04 1.41 1.23 1vlqG1 GLY 186 H 0.04 0.65 0.32 -0.55 8.43 8.90 1vlqG1 GLY 186 HA2 0.16 0.08 0.11 -0.51 4.01 3.85 1vlqG1 GLY 186 HA3 0.18 0.06 0.19 -0.51 4.01 3.93 1vlqG1 GLY 187 H 0.15 0.25 0.09 -0.55 8.43 8.37 1vlqG1 GLY 187 HA2 0.04 0.40 0.90 -0.51 4.01 4.83 1vlqG1 GLY 187 HA3 0.03 0.04 0.28 -0.51 4.01 3.85 1vlqG1 SER 188 H 0.09 0.75 0.04 -0.55 8.46 8.79 1vlqG1 SER 188 HA 0.24 0.39 0.44 -0.75 4.49 4.80 1vlqG1 SER 188 HB2 0.11 0.10 -0.06 -0.04 3.95 4.07 1vlqG1 SER 188 HB3 0.15 0.00 0.12 -0.04 3.93 4.15 1vlqG1 GLN 189 H 0.20 0.08 0.30 -0.55 8.47 8.51 1vlqG1 GLN 189 HA 0.43 0.04 0.48 -0.75 4.36 4.56 1vlqG1 GLN 189 HB2 0.45 -0.07 0.22 -0.04 2.15 2.71 1vlqG1 GLN 189 HB3 0.35 -0.03 0.25 -0.04 2.02 2.55 1vlqG1 GLN 189 HG2 0.35 0.10 -0.28 -0.04 2.40 2.53 1vlqG1 GLN 189 HG3 0.49 -0.02 0.04 -0.04 2.39 2.85 1vlqG1 GLN 189 HE21 0.18 -0.06 -0.14 -0.04 6.97 6.90 1vlqG1 GLN 189 HE22 0.29 0.64 -0.03 -0.04 7.69 8.54 1vlqG1 GLY 190 H 0.24 0.30 -0.30 -0.55 8.43 8.13 1vlqG1 GLY 190 HA2 0.24 0.07 0.14 -0.51 4.01 3.95 1vlqG1 GLY 190 HA3 0.24 0.11 -0.06 -0.51 4.01 3.78 1vlqG1 GLY 191 H 0.14 0.06 -1.19 -0.55 8.43 6.90 1vlqG1 GLY 191 HA2 0.03 0.18 0.38 -0.51 4.01 4.08 1vlqG1 GLY 191 HA3 0.05 0.07 0.04 -0.51 4.01 3.66 1vlqG1 GLY 192 H 0.14 0.40 -0.10 -0.55 8.43 8.32 1vlqG1 GLY 192 HA2 0.04 0.05 0.49 -0.51 4.01 4.08 1vlqG1 GLY 192 HA3 0.09 0.08 0.28 -0.51 4.01 3.95 1vlqG1 ILE 193 H 0.05 0.58 -0.15 -0.55 8.25 8.19 1vlqG1 ILE 193 HA -0.34 0.03 0.41 -0.75 4.18 3.53 1vlqG1 ILE 193 HB -0.10 0.08 0.05 -0.04 1.89 1.88 1vlqG1 ILE 193 HG12 0.31 -0.04 -0.06 -0.04 1.49 1.66 1vlqG1 ILE 193 HG13 0.23 0.06 -0.00 -0.04 1.21 1.46 1vlqG1 ILE 193 HG23 -0.65 0.01 -0.16 -0.04 0.93 0.08 1vlqG1 ILE 193 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.91 1vlqG1 ALA 194 H -0.06 0.43 -0.34 -0.55 8.40 7.88 1vlqG1 ALA 194 HA -0.09 0.02 0.31 -0.75 4.34 3.83 1vlqG1 ALA 194 HB3 0.10 0.04 -0.10 -0.04 1.41 1.40 1vlqG1 LEU 195 H -0.11 0.43 -0.35 -0.55 8.37 7.79 1vlqG1 LEU 195 HA -0.00 0.06 0.27 -0.75 4.35 3.92 1vlqG1 LEU 195 HB2 -0.01 0.14 0.11 -0.04 1.64 1.84 1vlqG1 LEU 195 HB3 -0.03 0.06 0.10 -0.04 1.64 1.72 1vlqG1 LEU 195 HG 0.19 0.03 -0.07 -0.04 1.64 1.74 1vlqG1 LEU 195 HD13 0.33 0.01 -0.08 -0.04 0.93 1.15 1vlqG1 LEU 195 HD23 0.21 -0.04 -0.11 -0.04 0.89 0.91 1vlqG1 ALA 196 H -0.55 0.45 -0.20 -0.55 8.40 7.56 1vlqG1 ALA 196 HA -1.52 -0.00 0.37 -0.75 4.34 2.43 1vlqG1 ALA 196 HB3 -1.72 0.03 0.09 -0.04 1.41 -0.23 1vlqG1 VAL 197 H -0.47 0.48 -0.25 -0.55 8.24 7.46 1vlqG1 VAL 197 HA -0.29 -0.04 0.40 -0.75 4.13 3.44 1vlqG1 VAL 197 HB -0.15 0.09 0.08 -0.04 2.12 2.09 1vlqG1 VAL 197 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1vlqG1 VAL 197 HG23 -0.36 0.04 -0.13 -0.04 0.95 0.47 1vlqG1 SER 198 H -0.13 0.61 -0.20 -0.55 8.46 8.20 1vlqG1 SER 198 HA 0.00 0.00 0.34 -0.75 4.49 4.08 1vlqG1 SER 198 HB2 0.15 -0.05 -0.02 -0.04 3.95 3.99 1vlqG1 SER 198 HB3 0.05 0.00 0.01 -0.04 3.93 3.95 1vlqG1 ALA 199 H -0.13 0.29 -0.47 -0.55 8.40 7.54 1vlqG1 ALA 199 HA -0.00 0.14 0.57 -0.75 4.34 4.30 1vlqG1 ALA 199 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 1vlqG1 LEU 200 H -0.17 0.21 -0.02 -0.55 8.37 7.85 1vlqG1 LEU 200 HA -0.02 0.13 0.60 -0.75 4.35 4.30 1vlqG1 LEU 200 HB2 -0.22 -0.02 0.04 -0.04 1.64 1.40 1vlqG1 LEU 200 HB3 -0.08 -0.08 -0.00 -0.04 1.64 1.43 1vlqG1 LEU 200 HG -0.40 0.15 -0.01 -0.04 1.64 1.33 1vlqG1 LEU 200 HD13 -0.77 -0.04 -0.11 -0.04 0.93 -0.02 1vlqG1 LEU 200 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 1vlqG1 SER 201 H -0.08 0.66 0.15 -0.55 8.46 8.65 1vlqG1 SER 201 HA -0.02 0.03 0.65 -0.75 4.49 4.39 1vlqG1 SER 201 HB2 -0.05 -0.02 0.16 -0.04 3.95 3.99 1vlqG1 SER 201 HB3 -0.03 0.15 0.08 -0.04 3.93 4.08 1vlqG1 LYS 202 H -0.01 0.09 0.19 -0.55 8.42 8.14 1vlqG1 LYS 202 HA 0.00 0.28 0.82 -0.75 4.32 4.68 1vlqG1 LYS 202 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 1vlqG1 LYS 202 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 1vlqG1 LYS 202 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1vlqG1 LYS 202 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 1vlqG1 LYS 202 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.57 1vlqG1 LYS 202 HD3 0.01 0.12 -0.09 -0.04 1.68 1.68 1vlqG1 LYS 202 HE2 0.02 0.21 -0.27 -0.04 2.99 2.90 1vlqG1 LYS 202 HE3 0.03 -0.11 -0.04 -0.04 2.99 2.83 1vlqG1 LYS 203 H -0.02 -0.06 -0.02 -0.55 8.42 7.76 1vlqG1 LYS 203 HA -0.01 0.20 0.61 -0.75 4.32 4.36 1vlqG1 LYS 203 HB2 -0.04 -0.06 -0.04 -0.04 1.87 1.68 1vlqG1 LYS 203 HB3 -0.04 0.07 -0.02 -0.04 1.79 1.76 1vlqG1 LYS 203 HG2 -0.02 -0.11 -0.12 -0.04 1.46 1.17 1vlqG1 LYS 203 HG3 -0.03 -0.02 -0.07 -0.04 1.46 1.30 1vlqG1 LYS 203 HD2 -0.03 0.05 -0.03 -0.04 1.69 1.63 1vlqG1 LYS 203 HD3 -0.02 0.06 -0.03 -0.04 1.68 1.65 1vlqG1 LYS 203 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1vlqG1 LYS 203 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.86 1vlqG1 ALA 204 H -0.01 -0.04 -0.17 -0.55 8.40 7.64 1vlqG1 ALA 204 HA -0.00 0.07 0.35 -0.75 4.34 4.01 1vlqG1 ALA 204 HB3 0.01 0.00 -0.04 -0.04 1.41 1.34 1vlqG1 LYS 205 H 0.06 0.63 0.39 -0.55 8.42 8.95 1vlqG1 LYS 205 HA 0.08 0.17 0.89 -0.75 4.32 4.71 1vlqG1 LYS 205 HB2 0.15 -0.03 0.06 -0.04 1.87 2.01 1vlqG1 LYS 205 HB3 0.19 0.00 0.09 -0.04 1.79 2.03 1vlqG1 LYS 205 HG2 0.01 0.14 -0.03 -0.04 1.46 1.54 1vlqG1 LYS 205 HG3 -0.02 -0.08 -0.23 -0.04 1.46 1.08 1vlqG1 LYS 205 HD2 0.05 -0.06 0.05 -0.04 1.69 1.68 1vlqG1 LYS 205 HD3 0.04 0.10 -0.20 -0.04 1.68 1.57 1vlqG1 LYS 205 HE2 -0.01 0.19 0.05 -0.04 2.99 3.17 1vlqG1 LYS 205 HE3 -0.01 -0.14 0.07 -0.04 2.99 2.87 1vlqG1 ALA 206 H 0.11 0.20 0.31 -0.55 8.40 8.47 1vlqG1 ALA 206 HA 0.13 0.34 0.62 -0.75 4.34 4.67 1vlqG1 ALA 206 HB3 0.12 -0.01 -0.10 -0.04 1.41 1.39 1vlqG1 LEU 207 H 0.09 0.76 0.32 -0.55 8.37 8.99 1vlqG1 LEU 207 HA -0.02 0.26 0.99 -0.75 4.35 4.83 1vlqG1 LEU 207 HB2 0.04 0.02 -0.11 -0.04 1.64 1.55 1vlqG1 LEU 207 HB3 -0.03 0.08 0.04 -0.04 1.64 1.68 1vlqG1 LEU 207 HG -0.32 -0.12 -0.44 -0.04 1.64 0.72 1vlqG1 LEU 207 HD13 -0.08 0.04 -0.26 -0.04 0.93 0.59 1vlqG1 LEU 207 HD23 -0.14 0.00 -0.18 -0.04 0.89 0.53 1vlqG1 LEU 208 H -0.07 0.69 0.34 -0.55 8.37 8.79 1vlqG1 LEU 208 HA -0.19 0.23 0.92 -0.75 4.35 4.56 1vlqG1 LEU 208 HB2 -0.01 -0.12 0.21 -0.04 1.64 1.69 1vlqG1 LEU 208 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 1vlqG1 LEU 208 HG -0.04 0.06 -0.16 -0.04 1.64 1.45 1vlqG1 LEU 208 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 1vlqG1 LEU 208 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 1vlqG1 CYS 209 H -0.36 0.71 0.16 -0.55 8.50 8.47 1vlqG1 CYS 209 HA -0.17 0.18 0.97 -0.75 4.58 4.80 1vlqG1 CYS 209 HB2 -0.56 0.05 -0.22 -0.04 2.97 2.20 1vlqG1 CYS 209 HB3 -1.41 0.01 0.07 -0.04 2.97 1.61 1vlqG1 ASP 210 H -0.04 0.65 0.32 -0.55 8.40 8.78 1vlqG1 ASP 210 HA -0.02 0.05 0.88 -0.75 4.63 4.78 1vlqG1 ASP 210 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.70 1vlqG1 ASP 210 HB3 -0.04 -0.04 -0.04 -0.04 2.70 2.54 1vlqG1 VAL 211 H 0.03 0.47 0.25 -0.55 8.24 8.44 1vlqG1 VAL 211 HA 0.09 0.15 0.45 -0.75 4.13 4.07 1vlqG1 VAL 211 HB 0.15 0.01 0.18 -0.04 2.12 2.42 1vlqG1 VAL 211 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.88 1vlqG1 VAL 211 HG23 -0.23 -0.01 -0.10 -0.04 0.95 0.58 1vlqG1 PRO 212 HA 0.16 -0.05 0.32 -0.51 4.44 4.36 1vlqG1 PRO 212 HB2 0.14 0.09 -0.23 -0.04 2.28 2.24 1vlqG1 PRO 212 HB3 0.07 0.03 -0.23 -0.04 2.02 1.86 1vlqG1 PRO 212 HG2 0.19 -0.02 -0.03 -0.04 2.03 2.13 1vlqG1 PRO 212 HG3 0.25 0.13 -0.09 -0.04 2.03 2.28 1vlqG1 PRO 212 HD2 0.13 0.10 0.12 -0.04 3.68 3.99 1vlqG1 PRO 212 HD3 0.08 0.13 -0.36 -0.04 3.65 3.46 1vlqG1 PHE 213 H 0.29 0.35 0.14 -0.55 8.34 8.57 1vlqG1 PHE 213 HA 0.08 0.13 0.64 -0.75 4.62 4.71 1vlqG1 PHE 213 HB2 0.05 -0.04 -0.07 -0.04 3.15 3.04 1vlqG1 PHE 213 HB3 0.05 0.02 -0.44 -0.04 3.06 2.65 1vlqG1 PHE 213 HD2 -0.17 0.06 0.04 -0.04 7.28 7.17 1vlqG1 PHE 213 HE2 -1.09 0.04 0.02 -0.04 7.38 6.31 1vlqG1 PHE 213 HZ -0.46 -0.02 -0.14 -0.04 7.32 6.66 1vlqG1 LEU 214 H -1.10 0.11 0.10 -0.55 8.37 6.93 1vlqG1 LEU 214 HA -0.65 0.01 0.28 -0.75 4.35 3.22 1vlqG1 LEU 214 HB2 0.02 0.19 0.22 -0.04 1.64 2.03 1vlqG1 LEU 214 HB3 0.15 0.11 0.19 -0.04 1.64 2.06 1vlqG1 LEU 214 HG -0.10 -0.16 -0.35 -0.04 1.64 0.99 1vlqG1 LEU 214 HD13 -0.13 0.01 -0.07 -0.04 0.93 0.71 1vlqG1 LEU 214 HD23 -0.35 -0.01 -0.01 -0.04 0.89 0.48 1vlqG1 CYS 215 H -0.21 0.17 -0.11 -0.55 8.50 7.80 1vlqG1 CYS 215 HA -0.09 -0.08 0.88 -0.75 4.58 4.54 1vlqG1 CYS 215 HB2 0.09 0.03 -0.22 -0.04 2.97 2.83 1vlqG1 CYS 215 HB3 0.10 0.16 -0.20 -0.04 2.97 2.99 1vlqG1 HIS 216 H 0.02 0.08 0.11 -0.55 8.41 8.08 1vlqG1 HIS 216 HA 0.02 0.06 0.34 -0.75 4.63 4.29 1vlqG1 HIS 216 HB2 0.04 0.10 -0.08 -0.04 3.26 3.29 1vlqG1 HIS 216 HB3 0.02 0.08 -0.04 -0.04 3.20 3.21 1vlqG1 HIS 216 HD2 0.31 0.11 -0.15 -0.04 6.97 7.19 1vlqG1 HIS 216 HE1 0.04 0.06 -0.04 -0.04 7.75 7.77 1vlqG1 PHE 217 H 0.22 0.14 -0.07 -0.55 8.34 8.07 1vlqG1 PHE 217 HA -0.06 0.08 0.09 -0.75 4.62 3.98 1vlqG1 PHE 217 HB2 0.26 0.01 0.01 -0.04 3.15 3.39 1vlqG1 PHE 217 HB3 0.26 0.06 -0.10 -0.04 3.06 3.24 1vlqG1 PHE 217 HD2 0.21 0.01 -0.08 -0.04 7.28 7.37 1vlqG1 PHE 217 HE2 0.13 0.07 -0.16 -0.04 7.38 7.38 1vlqG1 PHE 217 HZ 0.04 0.08 -0.05 -0.04 7.32 7.35 1vlqG1 ARG 218 H 0.20 0.08 -0.17 -0.55 8.46 8.01 1vlqG1 ARG 218 HA -0.17 0.10 0.38 -0.75 4.34 3.89 1vlqG1 ARG 218 HB2 -0.23 0.00 0.06 -0.04 1.90 1.69 1vlqG1 ARG 218 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.75 1vlqG1 ARG 218 HG2 -0.20 0.04 -0.04 -0.04 1.67 1.43 1vlqG1 ARG 218 HG3 -0.23 0.04 -0.13 -0.04 1.67 1.31 1vlqG1 ARG 218 HD2 -0.46 0.03 -0.03 -0.04 3.22 2.72 1vlqG1 ARG 218 HD3 -1.29 -0.02 0.01 -0.04 3.22 1.88 1vlqG1 ARG 219 H -0.38 0.10 -0.18 -0.55 8.46 7.44 1vlqG1 ARG 219 HA -0.19 0.10 0.46 -0.75 4.34 3.95 1vlqG1 ARG 219 HB2 -0.61 -0.00 0.03 -0.04 1.90 1.28 1vlqG1 ARG 219 HB3 -1.09 0.10 0.09 -0.04 1.80 0.86 1vlqG1 ARG 219 HG2 -0.13 -0.03 -0.16 -0.04 1.67 1.30 1vlqG1 ARG 219 HG3 -0.16 -0.01 -0.22 -0.04 1.67 1.24 1vlqG1 ARG 219 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 1vlqG1 ARG 219 HD3 0.08 0.02 -0.05 -0.04 3.22 3.24 1vlqG1 ALA 220 H -0.29 0.55 -0.01 -0.55 8.40 8.11 1vlqG1 ALA 220 HA -0.25 -0.01 0.41 -0.75 4.34 3.73 1vlqG1 ALA 220 HB3 -0.99 0.04 0.08 -0.04 1.41 0.49 1vlqG1 VAL 221 H -0.08 0.49 -0.22 -0.55 8.24 7.87 1vlqG1 VAL 221 HA 0.02 0.06 0.40 -0.75 4.13 3.85 1vlqG1 VAL 221 HB 0.16 0.19 0.13 -0.04 2.12 2.56 1vlqG1 VAL 221 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.96 1vlqG1 VAL 221 HG23 0.16 -0.05 0.01 -0.04 0.95 1.03 1vlqG1 GLN 222 H -0.06 0.26 -0.29 -0.55 8.47 7.83 1vlqG1 GLN 222 HA -0.01 0.06 0.58 -0.75 4.36 4.23 1vlqG1 GLN 222 HB2 -0.04 -0.06 0.08 -0.04 2.15 2.09 1vlqG1 GLN 222 HB3 -0.07 0.09 0.21 -0.04 2.02 2.20 1vlqG1 GLN 222 HG2 -0.06 0.05 -0.23 -0.04 2.40 2.11 1vlqG1 GLN 222 HG3 -0.04 -0.03 -0.02 -0.04 2.39 2.26 1vlqG1 GLN 222 HE21 -0.05 -0.06 -0.05 -0.04 6.97 6.77 1vlqG1 GLN 222 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.60 1vlqG1 LEU 223 H -0.05 0.33 -0.22 -0.55 8.37 7.89 1vlqG1 LEU 223 HA -0.04 0.09 0.50 -0.75 4.35 4.15 1vlqG1 LEU 223 HB2 -0.03 0.11 0.17 -0.04 1.64 1.84 1vlqG1 LEU 223 HB3 0.08 -0.06 -0.09 -0.04 1.64 1.53 1vlqG1 LEU 223 HG -0.08 0.00 -0.04 -0.04 1.64 1.48 1vlqG1 LEU 223 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1vlqG1 LEU 223 HD23 -0.13 0.01 0.03 -0.04 0.89 0.76 1vlqG1 VAL 224 H 0.01 0.51 0.14 -0.55 8.24 8.35 1vlqG1 VAL 224 HA 0.07 0.17 1.01 -0.75 4.13 4.62 1vlqG1 VAL 224 HB 0.02 -0.13 0.18 -0.04 2.12 2.15 1vlqG1 VAL 224 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 1vlqG1 VAL 224 HG23 0.10 0.04 0.00 -0.04 0.95 1.05 1vlqG1 ASP 225 H 0.03 0.14 0.16 -0.55 8.40 8.19 1vlqG1 ASP 225 HA 0.00 0.22 0.85 -0.75 4.63 4.95 1vlqG1 ASP 225 HB2 0.01 -0.02 0.17 -0.04 2.71 2.84 1vlqG1 ASP 225 HB3 0.02 0.09 -0.02 -0.04 2.70 2.75 1vlqG1 THR 226 H 0.02 0.11 -0.01 -0.55 8.28 7.86 1vlqG1 THR 226 HA 0.05 0.11 0.76 -0.75 4.39 4.56 1vlqG1 THR 226 HB -0.01 0.05 0.15 -0.04 4.32 4.46 1vlqG1 THR 226 HG23 -0.03 -0.04 0.05 -0.04 1.22 1.16 1vlqG1 HIS 227 H 0.19 0.17 0.19 -0.55 8.41 8.41 1vlqG1 HIS 227 HA 0.02 -0.11 0.69 -0.75 4.63 4.48 1vlqG1 HIS 227 HB2 0.02 0.04 0.11 -0.04 3.26 3.39 1vlqG1 HIS 227 HB3 0.03 0.03 0.05 -0.04 3.20 3.27 1vlqG1 HIS 227 HD2 0.04 0.02 0.03 -0.04 6.97 7.03 1vlqG1 HIS 227 HE1 0.21 0.07 -0.08 -0.04 7.75 7.91 1vlqG1 PRO 228 HA 0.08 0.04 0.41 -0.51 4.44 4.46 1vlqG1 PRO 228 HB2 -0.24 0.05 0.03 -0.04 2.28 2.08 1vlqG1 PRO 228 HB3 -0.48 0.05 0.15 -0.04 2.02 1.70 1vlqG1 PRO 228 HG2 -1.22 -0.02 0.11 -0.04 2.03 0.86 1vlqG1 PRO 228 HG3 -0.53 0.06 0.02 -0.04 2.03 1.55 1vlqG1 PRO 228 HD2 -1.00 0.07 0.24 -0.04 3.68 2.96 1vlqG1 PRO 228 HD3 -0.48 0.20 0.46 -0.04 3.65 3.79 1vlqG1 TYR 229 H 0.08 0.29 -0.01 -0.55 8.29 8.10 1vlqG1 TYR 229 HA 0.21 0.01 0.42 -0.75 4.56 4.46 1vlqG1 TYR 229 HB2 0.10 0.17 0.07 -0.04 3.06 3.36 1vlqG1 TYR 229 HB3 0.11 0.03 -0.06 -0.04 2.98 3.02 1vlqG1 TYR 229 HD2 0.20 0.10 0.05 -0.04 7.15 7.45 1vlqG1 TYR 229 HE2 -0.10 0.00 0.09 -0.04 6.85 6.80 1vlqG1 ALA 230 H -0.06 0.46 -0.11 -0.55 8.40 8.15 1vlqG1 ALA 230 HA -0.05 0.07 0.37 -0.75 4.34 3.97 1vlqG1 ALA 230 HB3 -0.42 0.00 -0.22 -0.04 1.41 0.74 1vlqG1 GLU 231 H -0.06 0.30 -0.39 -0.55 8.60 7.91 1vlqG1 GLU 231 HA -0.24 0.06 0.47 -0.75 4.29 3.83 1vlqG1 GLU 231 HB2 0.15 0.10 0.11 -0.04 2.09 2.41 1vlqG1 GLU 231 HB3 0.21 0.04 -0.05 -0.04 1.99 2.15 1vlqG1 GLU 231 HG2 0.48 0.14 0.07 -0.04 2.34 2.98 1vlqG1 GLU 231 HG3 0.31 -0.13 0.10 -0.04 2.34 2.58 1vlqG1 ILE 232 H 0.07 0.41 -0.14 -0.55 8.25 8.05 1vlqG1 ILE 232 HA 0.00 0.06 0.49 -0.75 4.18 3.98 1vlqG1 ILE 232 HB 0.11 0.17 0.18 -0.04 1.89 2.32 1vlqG1 ILE 232 HG12 -0.10 0.01 0.00 -0.04 1.49 1.37 1vlqG1 ILE 232 HG13 0.10 -0.02 0.04 -0.04 1.21 1.29 1vlqG1 ILE 232 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.62 1vlqG1 ILE 232 HD13 0.12 -0.02 -0.00 -0.04 0.88 0.94 1vlqG1 THR 233 H 0.03 0.30 -0.04 -0.55 8.28 8.01 1vlqG1 THR 233 HA 0.06 0.02 0.37 -0.75 4.39 4.09 1vlqG1 THR 233 HB -0.04 0.08 0.10 -0.04 4.32 4.42 1vlqG1 THR 233 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 1vlqG1 ASN 234 H -0.16 0.65 -0.20 -0.55 8.53 8.28 1vlqG1 ASN 234 HA -0.09 0.02 0.39 -0.75 4.76 4.32 1vlqG1 ASN 234 HB2 -0.93 0.07 0.15 -0.04 2.88 2.13 1vlqG1 ASN 234 HB3 -0.62 -0.04 0.02 -0.04 2.79 2.11 1vlqG1 ASN 234 HD21 -0.05 -0.04 -0.07 -0.04 7.03 6.83 1vlqG1 ASN 234 HD22 -0.49 -0.03 -0.09 -0.04 7.74 7.09 1vlqG1 PHE 235 H 0.08 0.48 -0.24 -0.55 8.34 8.11 1vlqG1 PHE 235 HA 0.17 -0.00 0.47 -0.75 4.62 4.49 1vlqG1 PHE 235 HB2 0.07 0.08 0.20 -0.04 3.15 3.45 1vlqG1 PHE 235 HB3 0.00 0.16 0.20 -0.04 3.06 3.38 1vlqG1 PHE 235 HD2 0.07 -0.06 -0.09 -0.04 7.28 7.16 1vlqG1 PHE 235 HE2 -0.12 0.12 -0.03 -0.04 7.38 7.31 1vlqG1 PHE 235 HZ -0.39 -0.01 -0.03 -0.04 7.32 6.85 1vlqG1 LEU 236 H 0.18 0.53 -0.14 -0.55 8.37 8.39 1vlqG1 LEU 236 HA 0.12 0.03 0.30 -0.75 4.35 4.04 1vlqG1 LEU 236 HB2 0.10 0.13 0.12 -0.04 1.64 1.95 1vlqG1 LEU 236 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.61 1vlqG1 LEU 236 HG 0.11 0.14 0.02 -0.04 1.64 1.86 1vlqG1 LEU 236 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 1vlqG1 LEU 236 HD23 0.10 -0.03 -0.09 -0.04 0.89 0.83 1vlqG1 LYS 237 H 0.02 0.55 -0.19 -0.55 8.42 8.24 1vlqG1 LYS 237 HA 0.00 -0.01 0.38 -0.75 4.32 3.94 1vlqG1 LYS 237 HB2 -0.02 0.18 0.09 -0.04 1.87 2.08 1vlqG1 LYS 237 HB3 -0.01 -0.06 -0.04 -0.04 1.79 1.64 1vlqG1 LYS 237 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 1vlqG1 LYS 237 HG3 0.01 0.14 -0.01 -0.04 1.46 1.55 1vlqG1 LYS 237 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.50 1vlqG1 LYS 237 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1vlqG1 LYS 237 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 1vlqG1 LYS 237 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1vlqG1 THR 238 H -0.09 0.29 -0.55 -0.55 8.28 7.38 1vlqG1 THR 238 HA -0.13 0.11 0.82 -0.75 4.39 4.44 1vlqG1 THR 238 HB -0.36 0.11 0.15 -0.04 4.32 4.18 1vlqG1 THR 238 HG23 -0.37 -0.03 -0.08 -0.04 1.22 0.70 1vlqG1 HIS 239 H -0.21 0.71 0.12 -0.55 8.41 8.49 1vlqG1 HIS 239 HA -0.14 0.07 0.68 -0.75 4.63 4.48 1vlqG1 HIS 239 HB2 -0.50 0.08 0.14 -0.04 3.26 2.94 1vlqG1 HIS 239 HB3 -0.18 -0.12 0.11 -0.04 3.20 2.97 1vlqG1 HIS 239 HD2 -1.59 0.09 0.04 -0.04 6.97 5.46 1vlqG1 HIS 239 HE1 -0.10 -0.01 -0.05 -0.04 7.75 7.55 1vlqG1 ARG 240 H -0.04 0.43 -0.11 -0.55 8.46 8.19 1vlqG1 ARG 240 HA 0.03 0.22 0.19 -0.75 4.34 4.02 1vlqG1 ARG 240 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.88 1vlqG1 ARG 240 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 1vlqG1 ARG 240 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.61 1vlqG1 ARG 240 HG3 -0.04 0.08 -0.30 -0.04 1.67 1.37 1vlqG1 ARG 240 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.16 1vlqG1 ARG 240 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.10 1vlqG1 ASP 241 H 0.03 0.09 -0.29 -0.55 8.40 7.69 1vlqG1 ASP 241 HA 0.04 0.15 0.65 -0.75 4.63 4.71 1vlqG1 ASP 241 HB2 0.03 0.00 0.13 -0.04 2.71 2.83 1vlqG1 ASP 241 HB3 0.02 0.02 0.06 -0.04 2.70 2.77 1vlqG1 LYS 242 H 0.08 0.59 -0.33 -0.55 8.42 8.20 1vlqG1 LYS 242 HA 0.06 0.15 0.71 -0.75 4.32 4.49 1vlqG1 LYS 242 HB2 0.15 0.21 0.04 -0.04 1.87 2.23 1vlqG1 LYS 242 HB3 0.12 -0.07 0.12 -0.04 1.79 1.93 1vlqG1 LYS 242 HG2 0.07 -0.11 -0.17 -0.04 1.46 1.21 1vlqG1 LYS 242 HG3 0.00 0.05 -0.03 -0.04 1.46 1.44 1vlqG1 LYS 242 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 1vlqG1 LYS 242 HD3 0.05 0.06 -0.17 -0.04 1.68 1.57 1vlqG1 LYS 242 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 1vlqG1 LYS 242 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.89 1vlqG1 GLU 243 H 0.09 0.28 -0.17 -0.55 8.60 8.25 1vlqG1 GLU 243 HA 0.13 0.08 0.35 -0.75 4.29 4.10 1vlqG1 GLU 243 HB2 0.11 0.16 0.10 -0.04 2.09 2.42 1vlqG1 GLU 243 HB3 0.11 -0.05 0.08 -0.04 1.99 2.09 1vlqG1 GLU 243 HG2 0.31 -0.06 -0.17 -0.04 2.34 2.38 1vlqG1 GLU 243 HG3 0.29 0.03 0.00 -0.04 2.34 2.62 1vlqG1 GLU 244 H 0.09 0.17 -0.12 -0.55 8.60 8.20 1vlqG1 GLU 244 HA 0.14 0.07 0.32 -0.75 4.29 4.07 1vlqG1 GLU 244 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 1vlqG1 GLU 244 HB3 0.06 0.01 0.05 -0.04 1.99 2.06 1vlqG1 GLU 244 HG2 0.06 -0.02 -0.16 -0.04 2.34 2.18 1vlqG1 GLU 244 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 1vlqG1 ILE 245 H 0.07 0.11 -0.27 -0.55 8.25 7.60 1vlqG1 ILE 245 HA 0.06 0.03 0.41 -0.75 4.18 3.93 1vlqG1 ILE 245 HB 0.04 0.06 0.12 -0.04 1.89 2.06 1vlqG1 ILE 245 HG12 0.03 0.04 0.05 -0.04 1.49 1.57 1vlqG1 ILE 245 HG13 0.04 -0.11 0.02 -0.04 1.21 1.13 1vlqG1 ILE 245 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.84 1vlqG1 ILE 245 HD13 0.03 0.02 0.04 -0.04 0.88 0.93 1vlqG1 VAL 246 H 0.00 0.60 -0.11 -0.55 8.24 8.18 1vlqG1 VAL 246 HA -0.20 0.12 0.31 -0.75 4.13 3.61 1vlqG1 VAL 246 HB -0.20 0.11 0.15 -0.04 2.12 2.13 1vlqG1 VAL 246 HG13 -0.68 -0.02 -0.18 -0.04 0.97 0.05 1vlqG1 VAL 246 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 1vlqG1 PHE 247 H 0.08 0.50 -0.16 -0.55 8.34 8.21 1vlqG1 PHE 247 HA 0.03 -0.02 0.40 -0.75 4.62 4.28 1vlqG1 PHE 247 HB2 0.08 0.12 0.09 -0.04 3.15 3.40 1vlqG1 PHE 247 HB3 0.16 -0.06 0.01 -0.04 3.06 3.14 1vlqG1 PHE 247 HD2 0.07 0.04 -0.03 -0.04 7.28 7.33 1vlqG1 PHE 247 HE2 0.07 -0.01 -0.20 -0.04 7.38 7.20 1vlqG1 PHE 247 HZ 0.04 0.05 -0.08 -0.04 7.32 7.29 1vlqG1 ARG 248 H 0.19 0.55 -0.18 -0.55 8.46 8.47 1vlqG1 ARG 248 HA 0.31 -0.02 0.48 -0.75 4.34 4.35 1vlqG1 ARG 248 HB2 0.19 0.07 0.13 -0.04 1.90 2.24 1vlqG1 ARG 248 HB3 0.12 0.13 0.19 -0.04 1.80 2.19 1vlqG1 ARG 248 HG2 0.22 -0.03 -0.14 -0.04 1.67 1.68 1vlqG1 ARG 248 HG3 0.22 -0.06 0.02 -0.04 1.67 1.80 1vlqG1 ARG 248 HD2 0.11 -0.01 -0.02 -0.04 3.22 3.26 1vlqG1 ARG 248 HD3 0.10 0.05 -0.01 -0.04 3.22 3.32 1vlqG1 THR 249 H 0.03 0.71 -0.08 -0.55 8.28 8.39 1vlqG1 THR 249 HA 0.13 -0.05 0.37 -0.75 4.39 4.08 1vlqG1 THR 249 HB -0.20 0.19 0.16 -0.04 4.32 4.42 1vlqG1 THR 249 HG23 -0.25 -0.07 -0.29 -0.04 1.22 0.57 1vlqG1 LEU 250 H -0.06 0.49 -0.17 -0.55 8.37 8.08 1vlqG1 LEU 250 HA 0.01 0.02 0.40 -0.75 4.35 4.02 1vlqG1 LEU 250 HB2 -0.06 0.06 0.11 -0.04 1.64 1.71 1vlqG1 LEU 250 HB3 -0.31 -0.15 -0.02 -0.04 1.64 1.12 1vlqG1 LEU 250 HG -0.50 0.19 0.03 -0.04 1.64 1.32 1vlqG1 LEU 250 HD13 -0.61 -0.03 -0.11 -0.04 0.93 0.13 1vlqG1 LEU 250 HD23 -0.93 -0.02 -0.05 -0.04 0.89 -0.15 1vlqG1 SER 251 H 0.08 0.52 -0.31 -0.55 8.46 8.20 1vlqG1 SER 251 HA 0.02 -0.07 0.44 -0.75 4.49 4.13 1vlqG1 SER 251 HB2 -0.65 0.13 0.13 -0.04 3.95 3.52 1vlqG1 SER 251 HB3 -0.36 0.11 0.16 -0.04 3.93 3.80 1vlqG1 TYR 252 H 0.14 0.41 -0.35 -0.55 8.29 7.94 1vlqG1 TYR 252 HA -0.02 0.06 0.52 -0.75 4.56 4.36 1vlqG1 TYR 252 HB2 -1.06 0.15 0.08 -0.04 3.06 2.20 1vlqG1 TYR 252 HB3 -1.10 0.01 0.12 -0.04 2.98 1.97 1vlqG1 TYR 252 HD2 -0.49 0.17 0.10 -0.04 7.15 6.89 1vlqG1 TYR 252 HE2 -0.18 -0.02 -0.18 -0.04 6.85 6.43 1vlqG1 PHE 253 H 0.39 0.47 -0.31 -0.55 8.34 8.34 1vlqG1 PHE 253 HA 1.07 0.21 0.77 -0.75 4.62 5.93 1vlqG1 PHE 253 HB2 0.45 0.00 0.03 -0.04 3.15 3.59 1vlqG1 PHE 253 HB3 0.55 -0.06 0.08 -0.04 3.06 3.59 1vlqG1 PHE 253 HD2 0.35 0.08 -0.09 -0.04 7.28 7.57 1vlqG1 PHE 253 HE2 0.13 0.01 -0.03 -0.04 7.38 7.45 1vlqG1 PHE 253 HZ -0.01 0.23 0.09 -0.04 7.32 7.59 1vlqG1 ASP 254 H 0.34 0.25 -0.08 -0.55 8.40 8.36 1vlqG1 ASP 254 HA 0.37 0.12 0.47 -0.75 4.63 4.84 1vlqG1 ASP 254 HB2 0.34 0.13 0.11 -0.04 2.71 3.25 1vlqG1 ASP 254 HB3 0.07 0.09 0.23 -0.04 2.70 3.05 1vlqG1 GLY 255 H 0.15 0.68 0.51 -0.55 8.43 9.22 1vlqG1 GLY 255 HA2 0.39 0.12 0.28 -0.51 4.01 4.29 1vlqG1 GLY 255 HA3 0.17 0.10 0.31 -0.51 4.01 4.08 1vlqG1 VAL 256 H 0.05 -0.12 -0.22 -0.55 8.24 7.40 1vlqG1 VAL 256 HA 0.04 0.19 0.46 -0.75 4.13 4.07 1vlqG1 VAL 256 HB -0.12 -0.11 0.01 -0.04 2.12 1.86 1vlqG1 VAL 256 HG13 -0.31 0.08 -0.21 -0.04 0.97 0.49 1vlqG1 VAL 256 HG23 -0.01 -0.04 -0.08 -0.04 0.95 0.77 1vlqG1 ASN 257 H -0.13 0.18 -0.17 -0.55 8.53 7.87 1vlqG1 ASN 257 HA -0.39 0.09 0.51 -0.75 4.76 4.22 1vlqG1 ASN 257 HB2 -0.37 0.16 0.14 -0.04 2.88 2.77 1vlqG1 ASN 257 HB3 -0.98 0.00 -0.01 -0.04 2.79 1.77 1vlqG1 ASN 257 HD21 -0.31 0.33 0.27 -0.04 7.03 7.28 1vlqG1 ASN 257 HD22 -0.22 0.48 0.29 -0.04 7.74 8.24 1vlqG1 PHE 258 H -0.08 0.24 -0.18 -0.55 8.34 7.76 1vlqG1 PHE 258 HA -0.02 0.11 0.54 -0.75 4.62 4.49 1vlqG1 PHE 258 HB2 -0.02 -0.01 -0.13 -0.04 3.15 2.95 1vlqG1 PHE 258 HB3 -0.08 0.13 -0.13 -0.04 3.06 2.95 1vlqG1 PHE 258 HD2 -0.04 -0.01 -0.21 -0.04 7.28 6.98 1vlqG1 PHE 258 HE2 -0.36 -0.02 -0.16 -0.04 7.38 6.79 1vlqG1 PHE 258 HZ -0.24 0.07 0.05 -0.04 7.32 7.16 1vlqG1 ALA 259 H 0.12 0.40 -0.24 -0.55 8.40 8.14 1vlqG1 ALA 259 HA 0.14 0.01 0.32 -0.75 4.34 4.06 1vlqG1 ALA 259 HB3 0.24 0.01 0.04 -0.04 1.41 1.66 1vlqG1 ALA 260 H -0.07 0.24 -0.36 -0.55 8.40 7.66 1vlqG1 ALA 260 HA -0.03 0.37 0.40 -0.75 4.34 4.33 1vlqG1 ALA 260 HB3 -0.16 -0.01 0.07 -0.04 1.41 1.27 1vlqG1 ARG 261 H -0.07 0.33 -0.64 -0.55 8.46 7.53 1vlqG1 ARG 261 HA -0.06 0.12 0.86 -0.75 4.34 4.50 1vlqG1 ARG 261 HB2 0.04 0.09 0.07 -0.04 1.90 2.05 1vlqG1 ARG 261 HB3 0.02 -0.02 0.12 -0.04 1.80 1.88 1vlqG1 ARG 261 HG2 -0.02 -0.08 -0.02 -0.04 1.67 1.52 1vlqG1 ARG 261 HG3 -0.11 -0.01 -0.16 -0.04 1.67 1.34 1vlqG1 ARG 261 HD2 -0.06 0.10 -0.04 -0.04 3.22 3.17 1vlqG1 ARG 261 HD3 0.18 0.00 -0.04 -0.04 3.22 3.32 1vlqG1 ALA 262 H -0.19 0.37 -0.08 -0.55 8.40 7.95 1vlqG1 ALA 262 HA -0.08 0.18 0.49 -0.75 4.34 4.18 1vlqG1 ALA 262 HB3 -0.25 -0.02 -0.07 -0.04 1.41 1.03 1vlqG1 LYS 263 H -0.04 0.15 0.20 -0.55 8.42 8.18 1vlqG1 LYS 263 HA -0.08 0.22 0.66 -0.75 4.32 4.36 1vlqG1 LYS 263 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 1vlqG1 LYS 263 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1vlqG1 LYS 263 HG2 -0.06 0.11 -0.44 -0.04 1.46 1.03 1vlqG1 LYS 263 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.29 1vlqG1 LYS 263 HD2 -0.02 -0.12 -0.03 -0.04 1.69 1.48 1vlqG1 LYS 263 HD3 -0.03 0.07 -0.03 -0.04 1.68 1.65 1vlqG1 LYS 263 HE2 -0.03 -0.13 -0.03 -0.04 2.99 2.76 1vlqG1 LYS 263 HE3 -0.07 0.18 -0.15 -0.04 2.99 2.91 1vlqG1 ILE 264 H 0.07 -0.01 0.07 -0.55 8.25 7.84 1vlqG1 ILE 264 HA 0.10 0.14 0.55 -0.75 4.18 4.21 1vlqG1 ILE 264 HB 0.11 0.19 -0.19 -0.04 1.89 1.97 1vlqG1 ILE 264 HG12 0.17 -0.09 -0.05 -0.04 1.49 1.48 1vlqG1 ILE 264 HG13 0.19 0.06 -0.40 -0.04 1.21 1.01 1vlqG1 ILE 264 HG23 0.06 0.03 -0.04 -0.04 0.93 0.94 1vlqG1 ILE 264 HD13 0.08 -0.03 -0.33 -0.04 0.88 0.56 1vlqG1 PRO 265 HA 0.23 0.42 0.56 -0.51 4.44 5.13 1vlqG1 PRO 265 HB2 0.18 -0.07 0.01 -0.04 2.28 2.35 1vlqG1 PRO 265 HB3 0.14 -0.03 0.10 -0.04 2.02 2.19 1vlqG1 PRO 265 HG2 0.06 0.07 0.18 -0.04 2.03 2.31 1vlqG1 PRO 265 HG3 0.08 -0.00 0.17 -0.04 2.03 2.23 1vlqG1 PRO 265 HD2 0.12 0.40 0.33 -0.04 3.68 4.48 1vlqG1 PRO 265 HD3 0.10 0.11 0.33 -0.04 3.65 4.15 1vlqG1 ALA 266 H 0.21 0.51 0.36 -0.55 8.40 8.92 1vlqG1 ALA 266 HA -0.02 0.23 1.04 -0.75 4.34 4.83 1vlqG1 ALA 266 HB3 -0.28 -0.00 -0.10 -0.04 1.41 0.99 1vlqG1 LEU 267 H -0.36 0.68 0.39 -0.55 8.37 8.53 1vlqG1 LEU 267 HA -0.31 0.19 1.01 -0.75 4.35 4.48 1vlqG1 LEU 267 HB2 -1.80 0.03 0.01 -0.04 1.64 -0.16 1vlqG1 LEU 267 HB3 -0.54 -0.05 0.20 -0.04 1.64 1.20 1vlqG1 LEU 267 HG -0.18 -0.02 -0.31 -0.04 1.64 1.09 1vlqG1 LEU 267 HD13 -0.19 0.01 -0.10 -0.04 0.93 0.61 1vlqG1 LEU 267 HD23 -0.12 -0.03 -0.19 -0.04 0.89 0.52 1vlqG1 PHE 268 H 0.15 0.77 0.37 -0.55 8.34 9.08 1vlqG1 PHE 268 HA -0.12 0.32 1.03 -0.75 4.62 5.10 1vlqG1 PHE 268 HB2 -0.25 0.03 0.15 -0.04 3.15 3.04 1vlqG1 PHE 268 HB3 -0.19 -0.06 0.10 -0.04 3.06 2.86 1vlqG1 PHE 268 HD2 -0.06 -0.00 -0.10 -0.04 7.28 7.08 1vlqG1 PHE 268 HE2 -0.45 0.01 -0.15 -0.04 7.38 6.76 1vlqG1 PHE 268 HZ -0.12 0.05 -0.15 -0.04 7.32 7.06 1vlqG1 SER 269 H 0.03 0.46 0.45 -0.55 8.46 8.86 1vlqG1 SER 269 HA -0.01 0.28 0.59 -0.75 4.49 4.59 1vlqG1 SER 269 HB2 0.25 -0.04 0.14 -0.04 3.95 4.26 1vlqG1 SER 269 HB3 0.11 0.09 0.05 -0.04 3.93 4.14 1vlqG1 VAL 270 H 0.05 0.57 0.35 -0.55 8.24 8.65 1vlqG1 VAL 270 HA 0.04 0.07 0.88 -0.75 4.13 4.36 1vlqG1 VAL 270 HB -0.21 0.07 -0.26 -0.04 2.12 1.68 1vlqG1 VAL 270 HG13 -0.22 0.00 -0.12 -0.04 0.97 0.59 1vlqG1 VAL 270 HG23 0.04 0.03 -0.10 -0.04 0.95 0.88 1vlqG1 GLY 271 H 0.09 0.22 0.17 -0.55 8.43 8.36 1vlqG1 GLY 271 HA2 0.12 0.16 1.00 -0.51 4.01 4.78 1vlqG1 GLY 271 HA3 0.08 0.11 0.36 -0.51 4.01 4.05 1vlqG1 LEU 272 H 0.07 0.38 0.11 -0.55 8.37 8.38 1vlqG1 LEU 272 HA 0.14 0.01 0.10 -0.75 4.35 3.85 1vlqG1 LEU 272 HB2 -0.01 0.20 0.21 -0.04 1.64 1.99 1vlqG1 LEU 272 HB3 0.05 -0.02 0.12 -0.04 1.64 1.75 1vlqG1 LEU 272 HG 0.03 -0.06 -0.22 -0.04 1.64 1.35 1vlqG1 LEU 272 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1vlqG1 LEU 272 HD23 0.19 -0.00 -0.17 -0.04 0.89 0.86 1vlqG1 ASP 274 HA -0.04 -0.35 0.25 -0.75 4.63 3.74 1vlqG1 ASP 274 HB2 0.09 0.05 0.04 -0.04 2.71 2.85 1vlqG1 ASP 274 HB3 0.08 0.20 0.08 -0.04 2.70 3.02 1vlqG1 ASN 275 H -0.28 0.03 0.11 -0.55 8.53 7.84 1vlqG1 ASN 275 HA -0.82 0.27 0.82 -0.75 4.76 4.27 1vlqG1 ASN 275 HB2 -0.56 0.02 0.18 -0.04 2.88 2.48 1vlqG1 ASN 275 HB3 -1.06 0.08 0.03 -0.04 2.79 1.79 1vlqG1 ASN 275 HD21 -0.06 -0.00 0.02 -0.04 7.03 6.95 1vlqG1 ASN 275 HD22 -0.09 0.04 0.05 -0.04 7.74 7.71 1vlqG1 ILE 276 H -0.22 -0.04 -0.13 -0.55 8.25 7.31 1vlqG1 ILE 276 HA -0.13 0.18 0.81 -0.75 4.18 4.28 1vlqG1 ILE 276 HB -0.93 -0.06 0.08 -0.04 1.89 0.94 1vlqG1 ILE 276 HG12 -0.25 -0.15 0.05 -0.04 1.49 1.10 1vlqG1 ILE 276 HG13 -0.39 0.02 0.05 -0.04 1.21 0.86 1vlqG1 ILE 276 HG23 -0.52 0.04 -0.02 -0.04 0.93 0.40 1vlqG1 ILE 276 HD13 -0.14 0.08 -0.03 -0.04 0.88 0.74 1vlqG1 CYS 277 H -0.09 0.00 -0.14 -0.55 8.50 7.72 1vlqG1 CYS 277 HA 0.35 0.14 0.67 -0.75 4.58 4.99 1vlqG1 CYS 277 HB2 0.23 -0.10 0.09 -0.04 2.97 3.15 1vlqG1 CYS 277 HB3 0.24 0.18 -0.08 -0.04 2.97 3.27 1vlqG1 PRO 278 HA 0.14 0.53 0.35 -0.51 4.44 4.96 1vlqG1 PRO 278 HB2 0.12 -0.22 -0.01 -0.04 2.28 2.13 1vlqG1 PRO 278 HB3 0.28 0.11 0.07 -0.04 2.02 2.45 1vlqG1 PRO 278 HG2 0.03 0.03 0.02 -0.04 2.03 2.08 1vlqG1 PRO 278 HG3 0.08 0.10 -0.08 -0.04 2.03 2.09 1vlqG1 PRO 278 HD2 0.16 0.04 0.07 -0.04 3.68 3.91 1vlqG1 PRO 278 HD3 0.21 0.25 -0.40 -0.04 3.65 3.66 1vlqG1 PRO 279 HA 0.20 0.06 0.41 -0.51 4.44 4.60 1vlqG1 PRO 279 HB2 0.17 -0.03 0.01 -0.04 2.28 2.39 1vlqG1 PRO 279 HB3 0.26 -0.00 -0.01 -0.04 2.02 2.22 1vlqG1 PRO 279 HG2 0.24 0.14 0.06 -0.04 2.03 2.43 1vlqG1 PRO 279 HG3 0.21 0.27 -0.03 -0.04 2.03 2.44 1vlqG1 PRO 279 HD2 0.37 -0.02 0.19 -0.04 3.68 4.18 1vlqG1 PRO 279 HD3 0.28 0.50 0.18 -0.04 3.65 4.57 1vlqG1 SER 280 H 0.12 0.14 -0.20 -0.55 8.46 7.97 1vlqG1 SER 280 HA 0.17 0.13 0.38 -0.75 4.49 4.41 1vlqG1 SER 280 HB2 -0.26 0.05 -0.01 -0.04 3.95 3.69 1vlqG1 SER 280 HB3 -0.22 -0.04 0.07 -0.04 3.93 3.70 1vlqG1 THR 281 H 0.18 0.24 -0.35 -0.55 8.28 7.80 1vlqG1 THR 281 HA 0.36 0.03 0.44 -0.75 4.39 4.46 1vlqG1 THR 281 HB 0.12 0.07 -0.11 -0.04 4.32 4.36 1vlqG1 THR 281 HG23 -0.03 -0.04 -0.02 -0.04 1.22 1.09 1vlqG1 VAL 282 H 0.19 0.40 -0.17 -0.55 8.24 8.11 1vlqG1 VAL 282 HA 0.16 0.05 0.39 -0.75 4.13 3.98 1vlqG1 VAL 282 HB 0.05 0.07 0.10 -0.04 2.12 2.30 1vlqG1 VAL 282 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1vlqG1 VAL 282 HG23 0.14 0.05 -0.07 -0.04 0.95 1.03 1vlqG1 PHE 283 H 0.31 0.59 -0.11 -0.55 8.34 8.59 1vlqG1 PHE 283 HA 0.11 0.01 0.34 -0.75 4.62 4.32 1vlqG1 PHE 283 HB2 0.15 -0.01 0.09 -0.04 3.15 3.34 1vlqG1 PHE 283 HB3 0.17 0.24 -0.04 -0.04 3.06 3.39 1vlqG1 PHE 283 HD2 0.07 0.09 -0.09 -0.04 7.28 7.31 1vlqG1 PHE 283 HE2 -0.05 -0.01 -0.13 -0.04 7.38 7.14 1vlqG1 PHE 283 HZ -0.09 -0.05 -0.14 -0.04 7.32 7.00 1vlqG1 ALA 284 H 0.37 0.33 -0.38 -0.55 8.40 8.16 1vlqG1 ALA 284 HA 0.08 0.23 0.44 -0.75 4.34 4.33 1vlqG1 ALA 284 HB3 0.06 -0.01 0.07 -0.04 1.41 1.50 1vlqG1 ALA 285 H 0.17 0.35 -0.27 -0.55 8.40 8.10 1vlqG1 ALA 285 HA 0.15 -0.01 0.39 -0.75 4.34 4.11 1vlqG1 ALA 285 HB3 0.22 -0.01 -0.06 -0.04 1.41 1.53 1vlqG1 TYR 286 H 0.06 0.50 -0.08 -0.55 8.29 8.22 1vlqG1 TYR 286 HA -0.84 0.02 0.32 -0.75 4.56 3.30 1vlqG1 TYR 286 HB2 -0.81 -0.09 -0.00 -0.04 3.06 2.12 1vlqG1 TYR 286 HB3 -0.30 0.02 0.05 -0.04 2.98 2.71 1vlqG1 TYR 286 HD2 -0.86 0.02 -0.16 -0.04 7.15 6.11 1vlqG1 TYR 286 HE2 -0.08 0.01 -0.27 -0.04 6.85 6.48 1vlqG1 ASN 287 H 0.09 0.59 -0.25 -0.55 8.53 8.42 1vlqG1 ASN 287 HA -0.17 0.02 0.32 -0.75 4.76 4.18 1vlqG1 ASN 287 HB2 -0.03 0.12 0.16 -0.04 2.88 3.09 1vlqG1 ASN 287 HB3 -0.17 -0.08 -0.05 -0.04 2.79 2.46 1vlqG1 ASN 287 HD21 0.19 0.02 -0.02 -0.04 7.03 7.19 1vlqG1 ASN 287 HD22 0.11 0.46 -0.05 -0.04 7.74 8.23 1vlqG1 TYR 288 H 0.10 0.33 -0.24 -0.55 8.29 7.93 1vlqG1 TYR 288 HA -0.08 0.10 0.63 -0.75 4.56 4.44 1vlqG1 TYR 288 HB2 -0.06 0.05 0.12 -0.04 3.06 3.14 1vlqG1 TYR 288 HB3 -0.08 -0.08 0.02 -0.04 2.98 2.80 1vlqG1 TYR 288 HD2 -0.11 0.15 0.04 -0.04 7.15 7.19 1vlqG1 TYR 288 HE2 -0.17 -0.06 -0.06 -0.04 6.85 6.52 1vlqG1 TYR 289 H 0.03 0.22 -0.50 -0.55 8.29 7.50 1vlqG1 TYR 289 HA 0.03 0.03 0.28 -0.75 4.56 4.14 1vlqG1 TYR 289 HB2 -0.09 -0.04 0.10 -0.04 3.06 2.98 1vlqG1 TYR 289 HB3 -0.30 0.12 0.09 -0.04 2.98 2.84 1vlqG1 TYR 289 HD2 0.13 0.06 -0.18 -0.04 7.15 7.12 1vlqG1 TYR 289 HE2 0.11 0.06 -0.19 -0.04 6.85 6.79 1vlqG1 ALA 290 H -0.56 0.33 0.27 -0.55 8.40 7.90 1vlqG1 ALA 290 HA -0.09 0.06 0.41 -0.75 4.34 3.97 1vlqG1 ALA 290 HB3 -0.13 0.01 0.04 -0.04 1.41 1.28 1vlqG1 GLY 291 H -0.51 -0.04 -0.17 -0.55 8.43 7.16 1vlqG1 GLY 291 HA2 0.03 0.13 0.80 -0.51 4.01 4.46 1vlqG1 GLY 291 HA3 0.15 0.11 -0.06 -0.51 4.01 3.71 1vlqG1 PRO 292 HA 0.10 0.03 0.48 -0.51 4.44 4.54 1vlqG1 PRO 292 HB2 0.13 -0.05 0.04 -0.04 2.28 2.36 1vlqG1 PRO 292 HB3 0.08 -0.02 0.11 -0.04 2.02 2.14 1vlqG1 PRO 292 HG2 0.09 0.02 0.10 -0.04 2.03 2.20 1vlqG1 PRO 292 HG3 0.07 0.00 0.10 -0.04 2.03 2.15 1vlqG1 PRO 292 HD2 0.15 0.12 -0.17 -0.04 3.68 3.74 1vlqG1 PRO 292 HD3 0.08 0.21 0.19 -0.04 3.65 4.09 1vlqG1 LYS 293 H 0.11 0.19 0.23 -0.55 8.42 8.40 1vlqG1 LYS 293 HA 0.15 0.22 1.05 -0.75 4.32 4.99 1vlqG1 LYS 293 HB2 0.03 -0.09 -0.03 -0.04 1.87 1.74 1vlqG1 LYS 293 HB3 0.10 0.18 -0.40 -0.04 1.79 1.64 1vlqG1 LYS 293 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.39 1vlqG1 LYS 293 HG3 -0.16 -0.16 -0.20 -0.04 1.46 0.90 1vlqG1 LYS 293 HD2 -1.44 -0.10 -0.05 -0.04 1.69 0.06 1vlqG1 LYS 293 HD3 -0.15 0.14 -0.07 -0.04 1.68 1.56 1vlqG1 LYS 293 HE2 -0.19 -0.08 -0.01 -0.04 2.99 2.67 1vlqG1 LYS 293 HE3 -0.53 -0.22 -0.05 -0.04 2.99 2.16 1vlqG1 GLU 294 H 0.14 0.61 0.43 -0.55 8.60 9.23 1vlqG1 GLU 294 HA 0.18 0.14 0.62 -0.75 4.29 4.48 1vlqG1 GLU 294 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 1vlqG1 GLU 294 HB3 0.05 -0.04 0.08 -0.04 1.99 2.04 1vlqG1 GLU 294 HG2 0.13 0.05 0.05 -0.04 2.34 2.53 1vlqG1 GLU 294 HG3 0.20 0.00 -0.37 -0.04 2.34 2.14 1vlqG1 ILE 295 H -0.08 0.28 0.16 -0.55 8.25 8.06 1vlqG1 ILE 295 HA -0.16 0.22 0.81 -0.75 4.18 4.29 1vlqG1 ILE 295 HB -1.53 0.10 -0.20 -0.04 1.89 0.22 1vlqG1 ILE 295 HG12 -0.39 -0.04 -0.41 -0.04 1.49 0.62 1vlqG1 ILE 295 HG13 -0.30 -0.06 -0.32 -0.04 1.21 0.49 1vlqG1 ILE 295 HG23 -0.51 -0.00 -0.10 -0.04 0.93 0.28 1vlqG1 ILE 295 HD13 -0.95 0.00 -0.22 -0.04 0.88 -0.33 1vlqG1 ARG 296 H -0.11 0.69 0.25 -0.55 8.46 8.74 1vlqG1 ARG 296 HA -0.19 0.14 0.89 -0.75 4.34 4.43 1vlqG1 ARG 296 HB2 0.02 -0.05 0.20 -0.04 1.90 2.02 1vlqG1 ARG 296 HB3 -0.31 -0.03 -0.00 -0.04 1.80 1.42 1vlqG1 ARG 296 HG2 -0.04 0.05 -0.09 -0.04 1.67 1.55 1vlqG1 ARG 296 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.62 1vlqG1 ARG 296 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.12 1vlqG1 ARG 296 HD3 -0.06 0.07 0.02 -0.04 3.22 3.21 1vlqG1 ILE 297 H -0.31 0.25 0.14 -0.55 8.25 7.78 1vlqG1 ILE 297 HA -0.15 0.13 0.76 -0.75 4.18 4.17 1vlqG1 ILE 297 HB -0.12 0.01 0.12 -0.04 1.89 1.87 1vlqG1 ILE 297 HG12 0.01 0.02 -0.20 -0.04 1.49 1.28 1vlqG1 ILE 297 HG13 -0.13 -0.03 -0.41 -0.04 1.21 0.60 1vlqG1 ILE 297 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1vlqG1 ILE 297 HD13 0.09 0.02 -0.07 -0.04 0.88 0.87 1vlqG1 TYR 298 H 0.01 0.63 0.27 -0.55 8.29 8.64 1vlqG1 TYR 298 HA -0.05 0.19 0.85 -0.75 4.56 4.79 1vlqG1 TYR 298 HB2 -0.03 0.05 0.21 -0.04 3.06 3.25 1vlqG1 TYR 298 HB3 -0.04 -0.04 0.03 -0.04 2.98 2.89 1vlqG1 TYR 298 HD2 -0.07 0.06 -0.05 -0.04 7.15 7.05 1vlqG1 TYR 298 HE2 -0.04 0.03 -0.06 -0.04 6.85 6.74 1vlqG1 PRO 299 HA -0.14 0.04 0.34 -0.51 4.44 4.18 1vlqG1 PRO 299 HB2 -0.94 0.07 -0.01 -0.04 2.28 1.35 1vlqG1 PRO 299 HB3 -0.27 0.03 0.09 -0.04 2.02 1.83 1vlqG1 PRO 299 HG2 -0.24 0.02 0.09 -0.04 2.03 1.86 1vlqG1 PRO 299 HG3 -0.14 0.08 0.07 -0.04 2.03 2.00 1vlqG1 PRO 299 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 1vlqG1 PRO 299 HD3 -0.12 0.31 -0.00 -0.04 3.65 3.79 1vlqG1 TYR 300 H -0.01 0.05 -0.18 -0.55 8.29 7.60 1vlqG1 TYR 300 HA 0.05 0.26 0.79 -0.75 4.56 4.91 1vlqG1 TYR 300 HB2 0.01 -0.02 0.02 -0.04 3.06 3.02 1vlqG1 TYR 300 HB3 0.02 0.02 0.12 -0.04 2.98 3.09 1vlqG1 TYR 300 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 1vlqG1 TYR 300 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 1vlqG1 ASN 301 H 0.08 0.18 -0.14 -0.55 8.53 8.10 1vlqG1 ASN 301 HA 0.06 0.14 0.82 -0.75 4.76 5.03 1vlqG1 ASN 301 HB2 0.05 -0.03 0.10 -0.04 2.88 2.96 1vlqG1 ASN 301 HB3 -0.02 -0.04 0.06 -0.04 2.79 2.76 1vlqG1 ASN 301 HD21 -0.06 -0.04 -0.06 -0.04 7.03 6.84 1vlqG1 ASN 301 HD22 -0.03 -0.10 -0.02 -0.04 7.74 7.55 1vlqG1 ASN 302 H 0.03 0.04 0.12 -0.55 8.53 8.17 1vlqG1 ASN 302 HA 0.04 0.40 0.62 -0.75 4.76 5.06 1vlqG1 ASN 302 HB2 0.03 0.14 0.11 -0.04 2.88 3.12 1vlqG1 ASN 302 HB3 0.02 -0.11 0.21 -0.04 2.79 2.86 1vlqG1 ASN 302 HD21 -0.06 -0.01 0.05 -0.04 7.03 6.98 1vlqG1 ASN 302 HD22 0.01 0.11 0.02 -0.04 7.74 7.84 1vlqG1 HIS 303 H 0.08 0.15 0.19 -0.55 8.41 8.29 1vlqG1 HIS 303 HA -0.03 0.15 0.26 -0.75 4.63 4.25 1vlqG1 HIS 303 HB2 -0.07 -0.11 0.18 -0.04 3.26 3.22 1vlqG1 HIS 303 HB3 -0.08 0.05 0.06 -0.04 3.20 3.20 1vlqG1 HIS 303 HD2 -0.11 0.04 -0.01 -0.04 6.97 6.84 1vlqG1 HIS 303 HE1 0.00 0.23 0.08 -0.04 7.75 8.01 1vlqG1 GLU 304 H -0.03 0.02 -0.28 -0.55 8.60 7.77 1vlqG1 GLU 304 HA -0.17 0.09 0.56 -0.75 4.29 4.02 1vlqG1 GLU 304 HB2 -0.10 0.00 0.06 -0.04 2.09 2.01 1vlqG1 GLU 304 HB3 -0.07 -0.03 0.07 -0.04 1.99 1.92 1vlqG1 GLU 304 HG2 -0.09 0.29 -0.31 -0.04 2.34 2.19 1vlqG1 GLU 304 HG3 -0.06 0.02 -0.06 -0.04 2.34 2.19 1vlqG1 GLY 305 H -0.07 0.45 -0.32 -0.55 8.43 7.95 1vlqG1 GLY 305 HA2 -0.04 0.11 0.19 -0.51 4.01 3.76 1vlqG1 GLY 305 HA3 -0.13 -0.03 0.21 -0.51 4.01 3.55 1vlqG1 GLY 306 H -0.42 0.13 0.12 -0.55 8.43 7.71 1vlqG1 GLY 306 HA2 -1.22 0.12 0.41 -0.51 4.01 2.81 1vlqG1 GLY 306 HA3 -1.36 0.01 0.27 -0.51 4.01 2.42 1vlqG1 GLY 307 H -0.23 0.38 -0.14 -0.55 8.43 7.90 1vlqG1 GLY 307 HA2 -0.14 0.11 0.31 -0.51 4.01 3.78 1vlqG1 GLY 307 HA3 -0.09 0.01 0.32 -0.51 4.01 3.73 1vlqG1 SER 308 H -0.01 0.17 0.22 -0.55 8.46 8.28 1vlqG1 SER 308 HA -0.15 0.07 0.36 -0.75 4.49 4.02 1vlqG1 SER 308 HB2 -0.07 0.01 0.11 -0.04 3.95 3.96 1vlqG1 SER 308 HB3 -0.13 0.06 0.06 -0.04 3.93 3.88 1vlqG1 PHE 309 H 0.33 0.25 -0.00 -0.55 8.34 8.36 1vlqG1 PHE 309 HA 0.00 0.08 0.57 -0.75 4.62 4.52 1vlqG1 PHE 309 HB2 -0.07 0.16 0.15 -0.04 3.15 3.36 1vlqG1 PHE 309 HB3 0.10 -0.00 -0.01 -0.04 3.06 3.11 1vlqG1 PHE 309 HD2 0.01 -0.01 0.05 -0.04 7.28 7.29 1vlqG1 PHE 309 HE2 0.01 0.00 0.00 -0.04 7.38 7.36 1vlqG1 PHE 309 HZ 0.02 0.01 -0.00 -0.04 7.32 7.30 1vlqG1 GLN 310 H 0.00 0.36 -0.52 -0.55 8.47 7.76 1vlqG1 GLN 310 HA 0.17 0.06 0.36 -0.75 4.36 4.19 1vlqG1 GLN 310 HB2 -0.07 -0.14 -0.00 -0.04 2.15 1.89 1vlqG1 GLN 310 HB3 -0.08 0.16 -0.09 -0.04 2.02 1.97 1vlqG1 GLN 310 HG2 0.02 -0.07 -0.10 -0.04 2.40 2.22 1vlqG1 GLN 310 HG3 0.03 0.05 -0.25 -0.04 2.39 2.18 1vlqG1 GLN 310 HE21 0.02 0.11 -0.17 -0.04 6.97 6.89 1vlqG1 GLN 310 HE22 0.02 0.02 -0.23 -0.04 7.69 7.46 1vlqG1 ALA 311 H -0.10 0.34 -0.24 -0.55 8.40 7.84 1vlqG1 ALA 311 HA -0.15 0.05 0.35 -0.75 4.34 3.83 1vlqG1 ALA 311 HB3 -0.57 0.04 0.03 -0.04 1.41 0.87 1vlqG1 VAL 312 H -0.01 0.37 -0.29 -0.55 8.24 7.77 1vlqG1 VAL 312 HA 0.08 0.06 0.49 -0.75 4.13 4.01 1vlqG1 VAL 312 HB 0.02 0.17 0.16 -0.04 2.12 2.43 1vlqG1 VAL 312 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 1vlqG1 VAL 312 HG23 -0.04 0.03 0.05 -0.04 0.95 0.94 1vlqG1 GLU 313 H 0.11 0.39 -0.14 -0.55 8.60 8.41 1vlqG1 GLU 313 HA 0.13 0.02 0.44 -0.75 4.29 4.13 1vlqG1 GLU 313 HB2 0.12 0.12 0.12 -0.04 2.09 2.42 1vlqG1 GLU 313 HB3 0.11 -0.01 0.00 -0.04 1.99 2.05 1vlqG1 GLU 313 HG2 0.18 0.29 0.06 -0.04 2.34 2.83 1vlqG1 GLU 313 HG3 0.18 -0.08 -0.04 -0.04 2.34 2.36 1vlqG1 GLN 314 H 0.14 0.42 -0.35 -0.55 8.47 8.13 1vlqG1 GLN 314 HA 0.22 0.04 0.37 -0.75 4.36 4.23 1vlqG1 GLN 314 HB2 0.29 0.16 0.10 -0.04 2.15 2.65 1vlqG1 GLN 314 HB3 0.48 -0.01 -0.06 -0.04 2.02 2.40 1vlqG1 GLN 314 HG2 0.09 -0.01 -0.07 -0.04 2.40 2.36 1vlqG1 GLN 314 HG3 0.10 0.19 -0.03 -0.04 2.39 2.61 1vlqG1 GLN 314 HE21 0.07 -0.07 -0.18 -0.04 6.97 6.74 1vlqG1 GLN 314 HE22 0.03 0.03 -0.18 -0.04 7.69 7.53 1vlqG1 VAL 315 H 0.23 0.43 -0.10 -0.55 8.24 8.25 1vlqG1 VAL 315 HA 0.43 0.07 0.38 -0.75 4.13 4.25 1vlqG1 VAL 315 HB 0.14 0.05 0.14 -0.04 2.12 2.41 1vlqG1 VAL 315 HG13 0.16 -0.00 -0.14 -0.04 0.97 0.94 1vlqG1 VAL 315 HG23 0.05 0.05 -0.00 -0.04 0.95 1.01 1vlqG1 LYS 316 H 0.17 0.52 -0.18 -0.55 8.42 8.37 1vlqG1 LYS 316 HA 0.11 0.03 0.43 -0.75 4.32 4.13 1vlqG1 LYS 316 HB2 0.13 0.08 0.09 -0.04 1.87 2.13 1vlqG1 LYS 316 HB3 0.10 -0.04 -0.02 -0.04 1.79 1.78 1vlqG1 LYS 316 HG2 0.08 -0.04 0.01 -0.04 1.46 1.47 1vlqG1 LYS 316 HG3 0.10 0.18 0.06 -0.04 1.46 1.76 1vlqG1 LYS 316 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.67 1vlqG1 LYS 316 HD3 0.06 -0.05 -0.04 -0.04 1.68 1.61 1vlqG1 LYS 316 HE2 0.10 0.05 -0.28 -0.04 2.99 2.82 1vlqG1 LYS 316 HE3 0.10 0.02 -0.03 -0.04 2.99 3.05 1vlqG1 PHE 317 H 0.28 0.54 -0.18 -0.55 8.34 8.42 1vlqG1 PHE 317 HA 0.02 -0.00 0.44 -0.75 4.62 4.33 1vlqG1 PHE 317 HB2 0.05 -0.01 0.08 -0.04 3.15 3.23 1vlqG1 PHE 317 HB3 0.05 0.08 0.15 -0.04 3.06 3.30 1vlqG1 PHE 317 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.10 1vlqG1 PHE 317 HE2 -0.03 0.02 -0.19 -0.04 7.38 7.14 1vlqG1 PHE 317 HZ -0.01 0.02 -0.33 -0.04 7.32 6.96 1vlqG1 LEU 318 H 0.19 0.52 -0.24 -0.55 8.37 8.29 1vlqG1 LEU 318 HA -0.48 0.06 0.32 -0.75 4.35 3.50 1vlqG1 LEU 318 HB2 0.20 0.09 0.07 -0.04 1.64 1.95 1vlqG1 LEU 318 HB3 0.07 -0.00 -0.08 -0.04 1.64 1.59 1vlqG1 LEU 318 HG 0.22 0.10 -0.03 -0.04 1.64 1.90 1vlqG1 LEU 318 HD13 -0.25 -0.02 -0.14 -0.04 0.93 0.48 1vlqG1 LEU 318 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 1vlqG1 LYS 319 H 0.11 0.49 -0.13 -0.55 8.42 8.33 1vlqG1 LYS 319 HA 0.13 0.03 0.40 -0.75 4.32 4.13 1vlqG1 LYS 319 HB2 0.14 0.13 0.12 -0.04 1.87 2.22 1vlqG1 LYS 319 HB3 0.07 0.02 0.11 -0.04 1.79 1.95 1vlqG1 LYS 319 HG2 0.06 -0.02 -0.11 -0.04 1.46 1.34 1vlqG1 LYS 319 HG3 0.09 0.01 0.01 -0.04 1.46 1.52 1vlqG1 LYS 319 HD2 0.08 -0.00 -0.04 -0.04 1.69 1.69 1vlqG1 LYS 319 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1vlqG1 LYS 319 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.92 1vlqG1 LYS 319 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1vlqG1 LYS 320 H -0.04 0.52 -0.21 -0.55 8.42 8.13 1vlqG1 LYS 320 HA -0.03 -0.02 0.40 -0.75 4.32 3.91 1vlqG1 LYS 320 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.93 1vlqG1 LYS 320 HB3 -0.13 0.12 0.12 -0.04 1.79 1.87 1vlqG1 LYS 320 HG2 -0.06 0.04 -0.12 -0.04 1.46 1.27 1vlqG1 LYS 320 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.38 1vlqG1 LYS 320 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1vlqG1 LYS 320 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1vlqG1 LYS 320 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 1vlqG1 LYS 320 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1vlqG1 LEU 321 H -0.37 0.50 -0.18 -0.55 8.37 7.77 1vlqG1 LEU 321 HA -0.22 -0.01 0.40 -0.75 4.35 3.76 1vlqG1 LEU 321 HB2 -0.76 -0.04 0.07 -0.04 1.64 0.87 1vlqG1 LEU 321 HB3 -0.79 0.02 0.13 -0.04 1.64 0.95 1vlqG1 LEU 321 HG -0.31 0.05 -0.32 -0.04 1.64 1.02 1vlqG1 LEU 321 HD13 -0.13 -0.01 0.04 -0.04 0.93 0.78 1vlqG1 LEU 321 HD23 -0.47 0.01 -0.08 -0.04 0.89 0.31 1vlqG1 PHE 322 H -0.18 0.70 -0.08 -0.55 8.34 8.22 1vlqG1 PHE 322 HA -0.02 0.15 0.71 -0.75 4.62 4.70 1vlqG1 PHE 322 HB2 0.01 0.03 0.04 -0.04 3.15 3.19 1vlqG1 PHE 322 HB3 -0.01 -0.07 0.05 -0.04 3.06 3.00 1vlqG1 PHE 322 HD2 0.04 0.02 -0.09 -0.04 7.28 7.22 1vlqG1 PHE 322 HE2 0.08 0.03 -0.10 -0.04 7.38 7.34 1vlqG1 PHE 322 HZ 0.02 -0.05 -0.26 -0.04 7.32 6.99 1vlqG1 GLU 323 H 0.06 0.58 -0.15 -0.55 8.60 8.55 1vlqG1 GLU 323 HA 0.05 0.03 0.53 -0.75 4.29 4.14 1vlqG1 GLU 323 HB2 0.02 0.17 0.10 -0.04 2.09 2.34 1vlqG1 GLU 323 HB3 0.02 -0.11 0.05 -0.04 1.99 1.91 1vlqG1 GLU 323 HG2 0.03 -0.09 0.03 -0.04 2.34 2.27 1vlqG1 GLU 323 HG3 0.05 0.09 0.04 -0.04 2.34 2.47