============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 4 1.040 47.390 10.610 62.936 -99.200 -91.000 TRP6 4 1.020 49.353 11.587 62.099 -99.200 -91.000 TYR 5 0.840 41.655 4.259 61.223 -99.200 -91.000 HIS 16 0.900 42.608 17.077 66.355 -99.200 -91.000 TYR 36 0.840 54.614 8.197 49.914 -99.200 -91.000 TRP 37 1.040 54.407 7.063 42.810 -99.200 -91.000 TRP6 37 1.020 52.321 8.085 42.446 -99.200 -91.000 TYR 44 0.840 60.616 22.508 42.455 -99.200 -91.000 TYR 58 0.840 49.461 11.973 37.884 -99.200 -91.000 TRP 60 1.040 48.003 22.400 33.926 -99.200 -91.000 TRP6 60 1.020 47.925 22.889 36.239 -99.200 -91.000 TYR 73 0.840 46.302 31.678 55.211 -99.200 -91.000 PHE 79 1.000 42.828 25.190 49.801 -99.200 -91.000 PHE 80 1.000 39.950 20.477 58.599 -99.200 -91.000 HIS 83 0.900 37.437 19.130 49.318 -99.200 -91.000 HIS 85 0.900 38.661 18.270 44.481 -99.200 -91.000 TYR 92 0.840 57.426 16.157 44.356 -99.200 -91.000 TYR 99 0.840 48.685 17.088 60.155 -99.200 -91.000 PHE 100 1.000 46.998 16.561 50.891 -99.200 -91.000 TRP 109 1.040 37.076 12.838 59.155 -99.200 -91.000 TRP6 109 1.020 37.313 13.432 56.897 -99.200 -91.000 TYR 125 0.840 32.035 12.325 50.129 -99.200 -91.000 HIS 126 0.900 39.727 15.415 48.772 -99.200 -91.000 PHE 128 1.000 46.464 21.055 52.680 -99.200 -91.000 TYR 135 0.840 56.309 27.335 53.376 -99.200 -91.000 PHE 141 1.000 42.857 18.110 36.766 -99.200 -91.000 TRP 147 1.040 42.660 24.029 40.072 -99.200 -91.000 TRP6 147 1.020 44.088 22.146 40.209 -99.200 -91.000 TYR 150 0.840 31.121 19.488 42.198 -99.200 -91.000 HIS 156 0.900 24.847 14.785 41.721 -99.200 -91.000 PHE 157 1.000 28.861 15.748 41.436 -99.200 -91.000 TYR 163 0.840 36.766 6.115 46.382 -99.200 -91.000 PHE 165 1.000 39.732 1.323 43.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vr3A1 VAL 2 HA 0.00 -0.02 0.25 -0.75 4.13 3.60 1vr3A1 VAL 2 HB -0.32 -0.01 0.04 -0.04 2.12 1.79 1vr3A1 VAL 2 HG13 -0.72 -0.03 -0.04 -0.04 0.97 0.13 1vr3A1 VAL 2 HG23 -0.13 0.06 -0.06 -0.04 0.95 0.78 1vr3A1 GLN 3 H 0.08 0.25 0.18 -0.55 8.47 8.43 1vr3A1 GLN 3 HA 0.12 0.14 0.91 -0.75 4.36 4.77 1vr3A1 GLN 3 HB2 0.35 -0.00 0.14 -0.04 2.15 2.60 1vr3A1 GLN 3 HB3 0.48 0.00 0.03 -0.04 2.02 2.49 1vr3A1 GLN 3 HG2 0.11 0.02 -0.17 -0.04 2.40 2.32 1vr3A1 GLN 3 HG3 0.16 -0.04 -0.01 -0.04 2.39 2.46 1vr3A1 ALA 4 H 0.15 0.27 0.36 -0.55 8.40 8.63 1vr3A1 ALA 4 HA -0.40 0.32 0.90 -0.75 4.34 4.41 1vr3A1 ALA 4 HB3 -0.12 0.03 0.01 -0.04 1.41 1.29 1vr3A1 TRP 5 H -0.61 0.70 0.42 -0.55 7.97 7.93 1vr3A1 TRP 5 HA -0.01 0.06 0.78 -0.75 4.62 4.70 1vr3A1 TRP 5 HB2 0.05 0.06 0.11 -0.04 3.23 3.41 1vr3A1 TRP 5 HB3 0.02 -0.04 -0.09 -0.04 3.23 3.08 1vr3A1 TRP 5 HD1 0.02 0.27 -0.17 -0.04 7.22 7.31 1vr3A1 TRP 5 HE1 -0.09 0.49 -0.27 -0.04 10.20 10.28 1vr3A1 TRP 5 HE3 0.02 -0.06 -0.39 -0.04 7.59 7.12 1vr3A1 TRP 5 HZ2 -0.29 0.08 -0.06 -0.04 7.44 7.12 1vr3A1 TRP 5 HZ3 0.07 -0.04 -0.14 -0.04 7.13 6.98 1vr3A1 TRP 5 HH2 0.21 -0.05 -0.09 -0.04 7.19 7.22 1vr3A1 TYR 6 H 0.36 0.56 0.27 -0.55 8.29 8.93 1vr3A1 TYR 6 HA 0.14 0.31 0.77 -0.75 4.56 5.02 1vr3A1 TYR 6 HB2 0.13 -0.03 0.21 -0.04 3.06 3.34 1vr3A1 TYR 6 HB3 0.13 0.02 0.14 -0.04 2.98 3.23 1vr3A1 TYR 6 HD2 0.09 0.12 -0.03 -0.04 7.15 7.30 1vr3A1 TYR 6 HE2 0.05 -0.05 -0.10 -0.04 6.85 6.71 1vr3A1 ASP 8 HA 0.13 -0.11 0.11 -0.75 4.63 4.00 1vr3A1 ASP 8 HB2 0.10 -0.18 0.07 -0.04 2.71 2.65 1vr3A1 ASP 8 HB3 0.11 0.22 -0.29 -0.04 2.70 2.70 1vr3A1 GLU 9 H 0.10 0.03 0.07 -0.55 8.60 8.26 1vr3A1 GLU 9 HA 0.10 0.28 0.60 -0.75 4.29 4.51 1vr3A1 GLU 9 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 1vr3A1 GLU 9 HB3 0.07 -0.00 0.02 -0.04 1.99 2.03 1vr3A1 GLU 9 HG2 0.06 -0.00 -0.27 -0.04 2.34 2.09 1vr3A1 GLU 9 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.31 1vr3A1 SER 10 H 0.16 0.09 -0.21 -0.55 8.46 7.95 1vr3A1 SER 10 HA 0.09 0.01 0.66 -0.75 4.49 4.50 1vr3A1 SER 10 HB2 0.11 -0.04 0.05 -0.04 3.95 4.03 1vr3A1 SER 10 HB3 0.32 0.11 0.03 -0.04 3.93 4.35 1vr3A1 THR 11 H 0.07 0.06 0.14 -0.55 8.28 8.00 1vr3A1 THR 11 HA -0.00 0.33 0.82 -0.75 4.39 4.78 1vr3A1 THR 11 HB 0.04 0.01 0.14 -0.04 4.32 4.47 1vr3A1 THR 11 HG23 0.05 0.03 -0.06 -0.04 1.22 1.20 1vr3A1 ALA 12 H 0.12 -0.03 -0.15 -0.55 8.40 7.80 1vr3A1 ALA 12 HA 0.05 0.10 0.64 -0.75 4.34 4.38 1vr3A1 ALA 12 HB3 0.06 -0.01 0.03 -0.04 1.41 1.44 1vr3A1 ASP 13 H 0.03 0.09 0.10 -0.55 8.40 8.08 1vr3A1 ASP 13 HA 0.01 0.02 0.35 -0.75 4.63 4.25 1vr3A1 ASP 13 HB2 0.05 0.10 -0.23 -0.04 2.71 2.60 1vr3A1 ASP 13 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1vr3A1 PRO 14 HA -0.11 0.21 0.23 -0.51 4.44 4.26 1vr3A1 PRO 14 HB2 -0.99 0.07 -0.10 -0.04 2.28 1.23 1vr3A1 PRO 14 HB3 -0.70 0.09 0.00 -0.04 2.02 1.37 1vr3A1 PRO 14 HG2 -0.37 -0.00 0.00 -0.04 2.03 1.62 1vr3A1 PRO 14 HG3 -0.34 0.08 0.00 -0.04 2.03 1.73 1vr3A1 PRO 14 HD2 -0.08 -0.02 0.15 -0.04 3.68 3.69 1vr3A1 PRO 14 HD3 -0.06 0.13 -0.02 -0.04 3.65 3.67 1vr3A1 ARG 15 H -0.06 -0.07 -0.41 -0.55 8.46 7.37 1vr3A1 ARG 15 HA 0.05 0.32 0.57 -0.75 4.34 4.52 1vr3A1 ARG 15 HB2 -0.01 -0.09 -0.19 -0.04 1.90 1.57 1vr3A1 ARG 15 HB3 -0.01 -0.18 -0.36 -0.04 1.80 1.21 1vr3A1 ARG 15 HG2 -0.14 0.27 -0.11 -0.04 1.67 1.64 1vr3A1 ARG 15 HG3 -0.12 -0.10 -0.09 -0.04 1.67 1.32 1vr3A1 ARG 15 HD2 -0.03 0.07 -0.28 -0.04 3.22 2.94 1vr3A1 ARG 15 HD3 -0.05 0.00 -0.12 -0.04 3.22 3.01 1vr3A1 LYS 16 H 0.09 0.32 -0.25 -0.55 8.42 8.02 1vr3A1 LYS 16 HA 0.07 -0.01 0.59 -0.75 4.32 4.23 1vr3A1 LYS 16 HB2 -0.20 0.23 0.04 -0.04 1.87 1.91 1vr3A1 LYS 16 HB3 -0.15 -0.09 0.07 -0.04 1.79 1.58 1vr3A1 LYS 16 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.35 1vr3A1 LYS 16 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.36 1vr3A1 PRO 17 HA 0.11 0.17 0.26 -0.51 4.44 4.47 1vr3A1 PRO 17 HB2 -0.14 -0.08 -0.03 -0.04 2.28 1.99 1vr3A1 PRO 17 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 1vr3A1 PRO 17 HG2 -0.04 -0.00 0.06 -0.04 2.03 2.01 1vr3A1 PRO 17 HG3 0.13 0.04 0.06 -0.04 2.03 2.21 1vr3A1 PRO 17 HD2 -0.07 0.04 0.16 -0.04 3.68 3.77 1vr3A1 PRO 17 HD3 0.04 0.07 0.22 -0.04 3.65 3.94 1vr3A1 HIS 18 H -0.17 -0.02 -0.23 -0.55 8.41 7.44 1vr3A1 HIS 18 HA 0.03 -0.09 0.18 -0.75 4.63 4.00 1vr3A1 HIS 18 HB2 0.07 0.20 -0.40 -0.04 3.26 3.10 1vr3A1 HIS 18 HB3 0.09 0.09 0.06 -0.04 3.20 3.40 1vr3A1 HIS 18 HD2 -0.02 0.35 -0.29 -0.04 6.97 6.97 1vr3A1 HIS 18 HE1 0.02 -0.23 -0.19 -0.04 7.75 7.30 1vr3A1 ARG 19 H -0.13 -0.12 -0.26 -0.55 8.46 7.41 1vr3A1 ARG 19 HA -0.08 0.20 0.55 -0.75 4.34 4.26 1vr3A1 ARG 19 HB2 -0.29 -0.13 0.04 -0.04 1.90 1.47 1vr3A1 ARG 19 HB3 -0.33 0.06 -0.01 -0.04 1.80 1.49 1vr3A1 ARG 19 HG2 -2.23 0.09 -0.07 -0.04 1.67 -0.58 1vr3A1 ARG 19 HG3 -0.99 -0.06 -0.15 -0.04 1.67 0.44 1vr3A1 ARG 19 HD2 -0.49 0.00 -0.03 -0.04 3.22 2.66 1vr3A1 ARG 19 HD3 -0.55 0.00 -0.02 -0.04 3.22 2.61 1vr3A1 ALA 20 H 0.20 0.54 0.56 -0.55 8.40 9.15 1vr3A1 ALA 20 HA 0.09 -0.04 0.47 -0.75 4.34 4.11 1vr3A1 ALA 20 HB3 0.14 -0.02 -0.19 -0.04 1.41 1.31 1vr3A1 GLN 21 H 0.03 0.16 0.07 -0.55 8.47 8.18 1vr3A1 GLN 21 HA -0.00 -0.04 0.61 -0.75 4.36 4.18 1vr3A1 GLN 21 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 1vr3A1 GLN 21 HB3 -0.01 -0.04 0.00 -0.04 2.02 1.93 1vr3A1 GLN 21 HG2 -0.02 0.18 -0.31 -0.04 2.40 2.20 1vr3A1 GLN 21 HG3 -0.03 -0.07 -0.07 -0.04 2.39 2.19 1vr3A1 GLN 21 HE21 -0.10 -0.13 -0.08 -0.04 6.97 6.62 1vr3A1 GLN 21 HE22 -0.08 0.16 -0.43 -0.04 7.69 7.29 1vr3A1 PRO 22 HA -0.00 0.00 0.35 -0.51 4.44 4.27 1vr3A1 PRO 22 HB2 0.01 0.10 0.01 -0.04 2.28 2.36 1vr3A1 PRO 22 HB3 0.00 -0.03 0.10 -0.04 2.02 2.04 1vr3A1 PRO 22 HG2 0.01 0.10 -0.04 -0.04 2.03 2.05 1vr3A1 PRO 22 HG3 0.00 -0.01 0.06 -0.04 2.03 2.04 1vr3A1 PRO 22 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 1vr3A1 PRO 22 HD3 0.00 0.05 0.26 -0.04 3.65 3.92 1vr3A1 ASP 23 H -0.01 -0.01 0.12 -0.55 8.40 7.96 1vr3A1 ASP 23 HA 0.00 0.25 0.35 -0.75 4.63 4.48 1vr3A1 ASP 23 HB2 -0.00 -0.07 0.13 -0.04 2.71 2.72 1vr3A1 ASP 23 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1vr3A1 ARG 24 H 0.14 0.20 0.08 -0.55 8.46 8.33 1vr3A1 ARG 24 HA 0.12 0.17 0.79 -0.75 4.34 4.66 1vr3A1 ARG 24 HB2 0.30 -0.08 0.27 -0.04 1.90 2.34 1vr3A1 ARG 24 HB3 0.20 -0.00 0.13 -0.04 1.80 2.08 1vr3A1 ARG 24 HG2 0.04 0.02 -0.09 -0.04 1.67 1.60 1vr3A1 ARG 24 HG3 0.08 0.23 -0.26 -0.04 1.67 1.68 1vr3A1 ARG 24 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.08 1vr3A1 ARG 24 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 1vr3A1 PRO 25 HA 0.23 0.25 0.84 -0.51 4.44 5.25 1vr3A1 PRO 25 HB2 0.10 0.02 -0.00 -0.04 2.28 2.35 1vr3A1 PRO 25 HB3 0.11 0.02 0.15 -0.04 2.02 2.26 1vr3A1 PRO 25 HG2 0.08 -0.00 0.05 -0.04 2.03 2.12 1vr3A1 PRO 25 HG3 0.06 0.01 0.03 -0.04 2.03 2.10 1vr3A1 PRO 25 HD2 0.09 0.16 0.07 -0.04 3.68 3.95 1vr3A1 PRO 25 HD3 0.08 0.05 -0.22 -0.04 3.65 3.51 1vr3A1 VAL 26 H 0.12 0.70 0.27 -0.55 8.24 8.77 1vr3A1 VAL 26 HA 0.07 0.09 0.89 -0.75 4.13 4.42 1vr3A1 VAL 26 HB -0.07 -0.02 -0.16 -0.04 2.12 1.83 1vr3A1 VAL 26 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.72 1vr3A1 VAL 26 HG23 -0.18 0.01 -0.25 -0.04 0.95 0.49 1vr3A1 SER 27 H 0.03 0.08 0.13 -0.55 8.46 8.16 1vr3A1 SER 27 HA -0.00 0.26 0.65 -0.75 4.49 4.65 1vr3A1 SER 27 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 1vr3A1 SER 27 HB3 0.02 0.10 0.08 -0.04 3.93 4.10 1vr3A1 LEU 28 H -0.04 0.22 0.19 -0.55 8.37 8.18 1vr3A1 LEU 28 HA -0.08 0.18 0.49 -0.75 4.35 4.19 1vr3A1 LEU 28 HB2 -0.05 -0.07 0.13 -0.04 1.64 1.61 1vr3A1 LEU 28 HB3 -0.06 0.06 0.03 -0.04 1.64 1.63 1vr3A1 LEU 28 HG -0.15 0.02 0.09 -0.04 1.64 1.56 1vr3A1 LEU 28 HD13 -0.13 0.02 0.01 -0.04 0.93 0.79 1vr3A1 LEU 28 HD23 -0.33 0.03 -0.05 -0.04 0.89 0.49 1vr3A1 GLU 29 H -0.01 0.05 -0.12 -0.55 8.60 7.97 1vr3A1 GLU 29 HA -0.01 0.14 0.47 -0.75 4.29 4.14 1vr3A1 GLU 29 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1vr3A1 GLU 29 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 1vr3A1 GLN 30 H 0.00 0.03 -0.24 -0.55 8.47 7.71 1vr3A1 GLN 30 HA 0.02 0.08 0.42 -0.75 4.36 4.12 1vr3A1 GLN 30 HB2 0.03 0.00 0.12 -0.04 2.15 2.26 1vr3A1 GLN 30 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 1vr3A1 GLN 30 HG2 0.04 0.05 -0.03 -0.04 2.40 2.41 1vr3A1 GLN 30 HG3 0.05 0.00 0.05 -0.04 2.39 2.45 1vr3A1 GLN 30 HE21 0.30 0.00 -0.03 -0.04 6.97 7.20 1vr3A1 GLN 30 HE22 0.11 -0.02 -0.01 -0.04 7.69 7.73 1vr3A1 LEU 31 H -0.02 0.36 -0.25 -0.55 8.37 7.92 1vr3A1 LEU 31 HA 0.00 0.03 0.36 -0.75 4.35 3.98 1vr3A1 LEU 31 HB2 -0.05 0.06 0.14 -0.04 1.64 1.75 1vr3A1 LEU 31 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 1vr3A1 LEU 31 HG -0.05 0.03 -0.11 -0.04 1.64 1.47 1vr3A1 LEU 31 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 1vr3A1 LEU 31 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.68 1vr3A1 ARG 32 H -0.01 0.38 -0.21 -0.55 8.46 8.07 1vr3A1 ARG 32 HA 0.02 0.22 0.36 -0.75 4.34 4.18 1vr3A1 ARG 32 HB2 0.00 0.04 0.16 -0.04 1.90 2.06 1vr3A1 ARG 32 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 1vr3A1 ARG 32 HG2 -0.06 0.10 0.06 -0.04 1.67 1.74 1vr3A1 ARG 32 HG3 -0.04 0.08 0.04 -0.04 1.67 1.71 1vr3A1 ARG 32 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 1vr3A1 ARG 32 HD3 -0.05 0.00 -0.00 -0.04 3.22 3.13 1vr3A1 THR 33 H 0.03 0.35 -0.21 -0.55 8.28 7.90 1vr3A1 THR 33 HA 0.01 -0.00 0.57 -0.75 4.39 4.21 1vr3A1 THR 33 HB -0.03 0.02 0.08 -0.04 4.32 4.35 1vr3A1 THR 33 HG23 -0.01 0.01 0.10 -0.04 1.22 1.28 1vr3A1 LEU 34 H 0.09 0.35 -0.38 -0.55 8.37 7.88 1vr3A1 LEU 34 HA 0.20 0.13 0.85 -0.75 4.35 4.78 1vr3A1 LEU 34 HB2 0.10 0.09 0.10 -0.04 1.64 1.89 1vr3A1 LEU 34 HB3 0.19 0.01 0.17 -0.04 1.64 1.97 1vr3A1 LEU 34 HG 0.06 0.11 0.01 -0.04 1.64 1.78 1vr3A1 LEU 34 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 1vr3A1 LEU 34 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1vr3A1 GLY 35 H 0.24 0.44 -0.36 -0.55 8.43 8.20 1vr3A1 GLY 35 HA2 0.11 0.00 0.28 -0.51 4.01 3.90 1vr3A1 GLY 35 HA3 0.00 0.06 0.53 -0.51 4.01 4.09 1vr3A1 VAL 36 H 0.05 0.37 -0.12 -0.55 8.24 7.98 1vr3A1 VAL 36 HA -0.06 0.31 0.70 -0.75 4.13 4.33 1vr3A1 VAL 36 HB -0.01 -0.05 0.06 -0.04 2.12 2.08 1vr3A1 VAL 36 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1vr3A1 VAL 36 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.86 1vr3A1 LEU 37 H -0.12 0.48 0.35 -0.55 8.37 8.53 1vr3A1 LEU 37 HA -0.24 0.14 0.94 -0.75 4.35 4.44 1vr3A1 LEU 37 HB2 -0.40 -0.01 0.02 -0.04 1.64 1.20 1vr3A1 LEU 37 HB3 -0.70 -0.06 0.05 -0.04 1.64 0.88 1vr3A1 LEU 37 HG -0.08 0.21 -0.21 -0.04 1.64 1.51 1vr3A1 LEU 37 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1vr3A1 LEU 37 HD23 -0.09 0.03 -0.21 -0.04 0.89 0.58 1vr3A1 TYR 38 H -0.63 0.22 0.18 -0.55 8.29 7.50 1vr3A1 TYR 38 HA -0.29 0.23 0.96 -0.75 4.56 4.71 1vr3A1 TYR 38 HB2 -0.17 0.08 -0.22 -0.04 3.06 2.71 1vr3A1 TYR 38 HB3 -0.23 -0.08 0.00 -0.04 2.98 2.64 1vr3A1 TYR 38 HD2 -0.07 -0.00 -0.10 -0.04 7.15 6.94 1vr3A1 TYR 38 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.74 1vr3A1 TRP 39 H -0.42 0.37 0.24 -0.55 7.97 7.61 1vr3A1 TRP 39 HA -0.36 0.09 0.65 -0.75 4.62 4.24 1vr3A1 TRP 39 HB2 -0.29 0.04 -0.04 -0.04 3.23 2.90 1vr3A1 TRP 39 HB3 -0.21 -0.02 0.00 -0.04 3.23 2.96 1vr3A1 TRP 39 HD1 -0.08 -0.05 0.03 -0.04 7.22 7.07 1vr3A1 TRP 39 HE1 -0.04 -0.02 -0.04 -0.04 10.20 10.06 1vr3A1 TRP 39 HE3 -0.15 0.07 -0.14 -0.04 7.59 7.32 1vr3A1 TRP 39 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.32 1vr3A1 TRP 39 HZ3 0.01 0.09 -0.27 -0.04 7.13 6.92 1vr3A1 TRP 39 HH2 0.09 0.03 -0.12 -0.04 7.19 7.15 1vr3A1 LYS 40 H -0.05 0.13 0.15 -0.55 8.42 8.10 1vr3A1 LYS 40 HA -0.07 0.34 0.97 -0.75 4.32 4.80 1vr3A1 LYS 40 HB2 0.18 0.00 0.03 -0.04 1.87 2.05 1vr3A1 LYS 40 HB3 0.09 0.00 0.11 -0.04 1.79 1.95 1vr3A1 LYS 40 HG2 0.11 0.00 -0.07 -0.04 1.46 1.46 1vr3A1 LYS 40 HG3 0.21 0.00 -0.02 -0.04 1.46 1.61 1vr3A1 LYS 40 HD2 0.15 0.02 -0.02 -0.04 1.69 1.80 1vr3A1 LYS 40 HD3 0.11 -0.08 -0.04 -0.04 1.68 1.62 1vr3A1 LEU 41 H 0.06 0.86 0.38 -0.55 8.37 9.13 1vr3A1 LEU 41 HA 0.02 0.09 0.85 -0.75 4.35 4.56 1vr3A1 LEU 41 HB2 -0.07 0.10 -0.09 -0.04 1.64 1.54 1vr3A1 LEU 41 HB3 0.01 -0.11 -0.08 -0.04 1.64 1.42 1vr3A1 LEU 41 HG -0.19 -0.01 -0.63 -0.04 1.64 0.78 1vr3A1 LEU 41 HD13 -0.76 0.02 -0.17 -0.04 0.93 -0.03 1vr3A1 LEU 41 HD23 -0.12 -0.00 -0.18 -0.04 0.89 0.54 1vr3A1 ASP 42 H 0.07 0.12 0.10 -0.55 8.40 8.15 1vr3A1 ASP 42 HA 0.10 0.14 0.78 -0.75 4.63 4.90 1vr3A1 ASP 42 HB2 0.06 0.07 0.11 -0.04 2.71 2.91 1vr3A1 ASP 42 HB3 0.07 -0.02 0.23 -0.04 2.70 2.94 1vr3A1 ALA 43 H 0.13 0.30 0.16 -0.55 8.40 8.45 1vr3A1 ALA 43 HA 0.20 0.10 0.20 -0.75 4.34 4.08 1vr3A1 ALA 43 HB3 -0.00 0.04 0.18 -0.04 1.41 1.58 1vr3A1 ASP 44 H 0.09 0.05 -0.25 -0.55 8.40 7.74 1vr3A1 ASP 44 HA 0.10 0.14 0.61 -0.75 4.63 4.73 1vr3A1 ASP 44 HB2 0.05 -0.02 -0.01 -0.04 2.71 2.68 1vr3A1 ASP 44 HB3 0.03 0.01 0.05 -0.04 2.70 2.75 1vr3A1 LYS 45 H 0.09 0.43 -0.33 -0.55 8.42 8.06 1vr3A1 LYS 45 HA -0.03 0.14 0.61 -0.75 4.32 4.29 1vr3A1 LYS 45 HB2 0.06 0.14 0.10 -0.04 1.87 2.13 1vr3A1 LYS 45 HB3 0.02 0.05 0.11 -0.04 1.79 1.92 1vr3A1 LYS 45 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1vr3A1 LYS 45 HG3 0.03 -0.09 -0.04 -0.04 1.46 1.32 1vr3A1 LYS 45 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1vr3A1 LYS 45 HD3 0.03 0.00 0.07 -0.04 1.68 1.74 1vr3A1 LYS 45 HE2 0.01 0.00 0.16 -0.04 2.99 3.12 1vr3A1 LYS 45 HE3 -0.00 0.05 0.09 -0.04 2.99 3.09 1vr3A1 TYR 46 H 0.13 0.36 -0.54 -0.55 8.29 7.69 1vr3A1 TYR 46 HA 0.11 0.01 -0.10 -0.75 4.56 3.82 1vr3A1 TYR 46 HB2 0.01 0.04 -0.02 -0.04 3.06 3.06 1vr3A1 TYR 46 HB3 -0.07 0.10 0.06 -0.04 2.98 3.03 1vr3A1 TYR 46 HD2 -0.05 0.19 -0.13 -0.04 7.15 7.13 1vr3A1 TYR 46 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 1vr3A1 GLU 47 H -0.59 0.08 -0.33 -0.55 8.60 7.22 1vr3A1 GLU 47 HA -0.16 0.15 0.51 -0.75 4.29 4.04 1vr3A1 GLU 47 HB2 -0.30 -0.02 -0.05 -0.04 2.09 1.69 1vr3A1 GLU 47 HB3 -0.19 -0.01 0.01 -0.04 1.99 1.77 1vr3A1 GLU 47 HG2 -0.35 0.04 -0.02 -0.04 2.34 1.98 1vr3A1 GLU 47 HG3 -1.28 -0.03 -0.04 -0.04 2.34 0.96 1vr3A1 ASN 48 H -0.09 0.44 -0.37 -0.55 8.53 7.96 1vr3A1 ASN 48 HA -0.03 0.07 0.44 -0.75 4.76 4.49 1vr3A1 ASN 48 HB2 -0.06 0.08 -0.21 -0.04 2.88 2.65 1vr3A1 ASN 48 HB3 -0.05 -0.05 0.10 -0.04 2.79 2.75 1vr3A1 ASN 48 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 1vr3A1 ASN 48 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.64 1vr3A1 ASP 49 H -0.00 0.25 -0.07 -0.55 8.40 8.03 1vr3A1 ASP 49 HA -0.00 0.24 1.06 -0.75 4.63 5.17 1vr3A1 ASP 49 HB2 0.05 0.28 -0.22 -0.04 2.71 2.79 1vr3A1 ASP 49 HB3 0.04 0.00 0.09 -0.04 2.70 2.79 1vr3A1 PRO 50 HA -0.03 0.10 0.40 -0.51 4.44 4.41 1vr3A1 PRO 50 HB2 -0.02 0.03 0.00 -0.04 2.28 2.26 1vr3A1 PRO 50 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1vr3A1 PRO 50 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1vr3A1 PRO 50 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 1vr3A1 PRO 50 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 1vr3A1 PRO 50 HD3 -0.01 0.31 0.09 -0.04 3.65 4.00 1vr3A1 GLU 51 H -0.02 0.11 -0.24 -0.55 8.60 7.89 1vr3A1 GLU 51 HA -0.06 0.13 0.55 -0.75 4.29 4.16 1vr3A1 GLU 51 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 1vr3A1 GLU 51 HB3 -0.05 0.10 0.01 -0.04 1.99 2.00 1vr3A1 GLU 51 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.23 1vr3A1 GLU 51 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1vr3A1 LEU 52 H -0.06 0.14 -0.18 -0.55 8.37 7.73 1vr3A1 LEU 52 HA -0.22 0.11 0.44 -0.75 4.35 3.92 1vr3A1 LEU 52 HB2 -0.06 -0.05 0.01 -0.04 1.64 1.50 1vr3A1 LEU 52 HB3 -0.02 0.10 0.08 -0.04 1.64 1.76 1vr3A1 LEU 52 HG -0.04 0.00 -0.30 -0.04 1.64 1.26 1vr3A1 LEU 52 HD13 -0.23 0.00 -0.06 -0.04 0.93 0.60 1vr3A1 LEU 52 HD23 0.16 0.02 -0.08 -0.04 0.89 0.95 1vr3A1 GLU 53 H -0.06 0.34 -0.21 -0.55 8.60 8.13 1vr3A1 GLU 53 HA -0.06 0.09 0.32 -0.75 4.29 3.89 1vr3A1 GLU 53 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 1vr3A1 GLU 53 HB3 -0.04 0.05 0.02 -0.04 1.99 1.97 1vr3A1 GLU 53 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.19 1vr3A1 GLU 53 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.25 1vr3A1 LYS 54 H -0.09 0.36 -0.26 -0.55 8.42 7.88 1vr3A1 LYS 54 HA -0.08 -0.01 0.41 -0.75 4.32 3.89 1vr3A1 LYS 54 HB2 -0.10 0.12 0.11 -0.04 1.87 1.97 1vr3A1 LYS 54 HB3 -0.08 -0.01 -0.04 -0.04 1.79 1.62 1vr3A1 LYS 54 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.36 1vr3A1 LYS 54 HG3 -0.05 0.16 0.09 -0.04 1.46 1.62 1vr3A1 LYS 54 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1vr3A1 LYS 54 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1vr3A1 LYS 54 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1vr3A1 LYS 54 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1vr3A1 ILE 55 H -0.23 0.29 -0.33 -0.55 8.25 7.42 1vr3A1 ILE 55 HA -0.37 0.03 0.44 -0.75 4.18 3.53 1vr3A1 ILE 55 HB -0.47 0.10 0.12 -0.04 1.89 1.59 1vr3A1 ILE 55 HG12 -1.12 -0.02 -0.02 -0.04 1.49 0.28 1vr3A1 ILE 55 HG13 -0.42 -0.02 0.02 -0.04 1.21 0.74 1vr3A1 ILE 55 HG23 -1.11 -0.00 -0.20 -0.04 0.93 -0.42 1vr3A1 ILE 55 HD13 -0.67 -0.03 -0.08 -0.04 0.88 0.06 1vr3A1 ARG 56 H -0.18 0.49 -0.10 -0.55 8.46 8.12 1vr3A1 ARG 56 HA -0.10 -0.01 0.30 -0.75 4.34 3.78 1vr3A1 ARG 56 HB2 -0.05 -0.03 0.08 -0.04 1.90 1.86 1vr3A1 ARG 56 HB3 0.02 0.09 -0.05 -0.04 1.80 1.82 1vr3A1 ARG 56 HG2 0.11 -0.01 -0.03 -0.04 1.67 1.69 1vr3A1 ARG 56 HG3 -0.06 0.13 -0.02 -0.04 1.67 1.68 1vr3A1 ARG 56 HD2 0.02 -0.03 -0.12 -0.04 3.22 3.05 1vr3A1 ARG 56 HD3 -0.00 -0.12 -0.13 -0.04 3.22 2.92 1vr3A1 LYS 57 H -0.11 0.56 -0.24 -0.55 8.42 8.08 1vr3A1 LYS 57 HA -0.07 -0.02 0.30 -0.75 4.32 3.77 1vr3A1 LYS 57 HB2 -0.08 0.15 0.11 -0.04 1.87 2.01 1vr3A1 LYS 57 HB3 -0.06 -0.09 0.09 -0.04 1.79 1.69 1vr3A1 LYS 57 HG2 -0.04 -0.07 -0.01 -0.04 1.46 1.30 1vr3A1 LYS 57 HG3 -0.05 0.07 -0.01 -0.04 1.46 1.44 1vr3A1 LYS 57 HD2 -0.04 -0.00 -0.12 -0.04 1.69 1.49 1vr3A1 LYS 57 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.55 1vr3A1 LYS 57 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1vr3A1 LYS 57 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1vr3A1 ARG 59 HA -0.27 -0.11 0.29 -0.75 4.34 3.49 1vr3A1 ARG 59 HB2 -1.50 0.01 -0.07 -0.04 1.90 0.30 1vr3A1 ARG 59 HB3 -1.08 -0.09 0.04 -0.04 1.80 0.63 1vr3A1 ARG 59 HG2 -0.31 0.09 0.11 -0.04 1.67 1.52 1vr3A1 ARG 59 HG3 -0.40 -0.06 -0.04 -0.04 1.67 1.13 1vr3A1 ARG 59 HD2 -0.07 -0.03 0.04 -0.04 3.22 3.12 1vr3A1 ARG 59 HD3 0.21 -0.04 -0.01 -0.04 3.22 3.33 1vr3A1 ASN 60 H -0.22 0.43 -1.23 -0.55 8.53 6.97 1vr3A1 ASN 60 HA -0.07 -0.01 0.25 -0.75 4.76 4.17 1vr3A1 ASN 60 HB2 -0.07 0.00 0.11 -0.04 2.88 2.87 1vr3A1 ASN 60 HB3 -0.02 0.00 0.19 -0.04 2.79 2.91 1vr3A1 ASN 60 HD21 -0.06 -0.05 -0.07 -0.04 7.03 6.80 1vr3A1 ASN 60 HD22 -0.08 0.07 -0.18 -0.04 7.74 7.51 1vr3A1 TYR 61 H -0.18 0.49 -0.21 -0.55 8.29 7.84 1vr3A1 TYR 61 HA 0.04 0.09 0.34 -0.75 4.56 4.28 1vr3A1 TYR 61 HB2 -0.05 -0.06 0.13 -0.04 3.06 3.04 1vr3A1 TYR 61 HB3 0.04 -0.00 0.02 -0.04 2.98 2.99 1vr3A1 TYR 61 HD2 -0.11 -0.05 -0.30 -0.04 7.15 6.65 1vr3A1 TYR 61 HE2 -0.18 -0.05 -0.15 -0.04 6.85 6.43 1vr3A1 SER 62 H 0.19 0.32 0.22 -0.55 8.46 8.64 1vr3A1 SER 62 HA 0.10 0.07 0.35 -0.75 4.49 4.26 1vr3A1 SER 62 HB2 0.10 -0.06 0.08 -0.04 3.95 4.04 1vr3A1 SER 62 HB3 0.08 0.01 0.01 -0.04 3.93 3.99 1vr3A1 TRP 63 H 0.37 0.42 -0.18 -0.55 7.97 8.03 1vr3A1 TRP 63 HA 0.06 0.18 0.77 -0.75 4.62 4.87 1vr3A1 TRP 63 HB2 0.06 -0.13 -0.28 -0.04 3.23 2.84 1vr3A1 TRP 63 HB3 0.13 0.12 0.02 -0.04 3.23 3.45 1vr3A1 TRP 63 HD1 0.00 -0.08 -0.06 -0.04 7.22 7.03 1vr3A1 TRP 63 HE1 0.01 -0.08 0.00 -0.04 10.20 10.08 1vr3A1 TRP 63 HE3 0.21 -0.09 -0.37 -0.04 7.59 7.30 1vr3A1 TRP 63 HZ2 0.13 -0.10 -0.03 -0.04 7.44 7.40 1vr3A1 TRP 63 HZ3 0.47 0.10 -0.41 -0.04 7.13 7.26 1vr3A1 TRP 63 HH2 0.36 -0.06 -0.10 -0.04 7.19 7.35 1vr3A1 ASP 65 HA -0.28 -0.15 0.19 -0.75 4.63 3.63 1vr3A1 ASP 65 HB2 -0.12 -0.12 0.12 -0.04 2.71 2.56 1vr3A1 ASP 65 HB3 -0.61 -0.07 0.08 -0.04 2.70 2.06 1vr3A1 ILE 66 H -0.07 0.08 0.14 -0.55 8.25 7.84 1vr3A1 ILE 66 HA -0.11 0.41 0.86 -0.75 4.18 4.59 1vr3A1 ILE 66 HB -0.05 -0.11 0.05 -0.04 1.89 1.74 1vr3A1 ILE 66 HG12 -0.05 -0.04 -0.18 -0.04 1.49 1.18 1vr3A1 ILE 66 HG13 -0.00 -0.10 -0.09 -0.04 1.21 0.98 1vr3A1 ILE 66 HG23 -0.14 -0.03 -0.13 -0.04 0.93 0.59 1vr3A1 ILE 66 HD13 -0.15 0.07 -0.22 -0.04 0.88 0.54 1vr3A1 ILE 67 H -0.12 0.80 0.35 -0.55 8.25 8.72 1vr3A1 ILE 67 HA -0.06 0.06 0.81 -0.75 4.18 4.23 1vr3A1 ILE 67 HB -0.13 0.08 -0.14 -0.04 1.89 1.65 1vr3A1 ILE 67 HG23 -0.20 0.04 -0.14 -0.04 0.93 0.58 1vr3A1 THR 68 H -0.03 0.25 0.14 -0.55 8.28 8.09 1vr3A1 THR 68 HA -0.12 0.24 1.05 -0.75 4.39 4.80 1vr3A1 THR 68 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 1vr3A1 THR 68 HG23 0.10 -0.02 -0.14 -0.04 1.22 1.12 1vr3A1 ILE 69 H -0.11 0.75 0.24 -0.55 8.25 8.57 1vr3A1 ILE 69 HA 0.13 0.14 0.94 -0.75 4.18 4.63 1vr3A1 ILE 69 HB 0.04 -0.04 0.12 -0.04 1.89 1.97 1vr3A1 ILE 69 HG12 0.07 0.05 -0.18 -0.04 1.49 1.39 1vr3A1 ILE 69 HG13 -0.09 -0.06 -0.34 -0.04 1.21 0.69 1vr3A1 ILE 69 HG23 0.28 0.00 -0.16 -0.04 0.93 1.00 1vr3A1 ILE 69 HD13 -0.22 0.03 -0.16 -0.04 0.88 0.49 1vr3A1 CYS 70 H 0.14 0.29 0.14 -0.55 8.50 8.53 1vr3A1 CYS 70 HA 0.13 0.19 0.30 -0.75 4.58 4.45 1vr3A1 CYS 70 HB2 0.10 0.09 0.27 -0.04 2.97 3.40 1vr3A1 CYS 70 HB3 0.32 0.19 0.10 -0.04 2.97 3.53 1vr3A1 LYS 71 H -0.36 0.27 0.14 -0.55 8.42 7.92 1vr3A1 LYS 71 HA -1.76 0.03 0.31 -0.75 4.32 2.14 1vr3A1 LYS 71 HB2 -0.25 -0.00 0.17 -0.04 1.87 1.75 1vr3A1 LYS 71 HB3 -0.25 0.03 -0.02 -0.04 1.79 1.50 1vr3A1 ASP 72 H -0.15 -0.01 -0.35 -0.55 8.40 7.34 1vr3A1 ASP 72 HA -0.09 0.11 0.31 -0.75 4.63 4.21 1vr3A1 ASP 72 HB2 -0.05 -0.03 0.07 -0.04 2.71 2.66 1vr3A1 ASP 72 HB3 -0.05 0.03 -0.00 -0.04 2.70 2.64 1vr3A1 THR 73 H -0.03 0.01 -0.00 -0.55 8.28 7.71 1vr3A1 THR 73 HA -0.00 0.07 0.27 -0.75 4.39 3.97 1vr3A1 THR 73 HB 0.02 0.01 0.06 -0.04 4.32 4.37 1vr3A1 THR 73 HG23 0.02 -0.03 0.00 -0.04 1.22 1.18 1vr3A1 LEU 74 H 0.02 0.30 -0.09 -0.55 8.37 8.05 1vr3A1 LEU 74 HA 0.06 0.14 0.32 -0.75 4.35 4.11 1vr3A1 LEU 74 HB2 0.15 -0.09 0.21 -0.04 1.64 1.87 1vr3A1 LEU 74 HB3 0.29 -0.09 0.02 -0.04 1.64 1.83 1vr3A1 LEU 74 HG 0.10 0.19 -0.26 -0.04 1.64 1.64 1vr3A1 LEU 74 HD13 0.07 0.04 0.04 -0.04 0.93 1.03 1vr3A1 LEU 74 HD23 0.19 -0.04 -0.09 -0.04 0.89 0.92 1vr3A1 PRO 75 HA 0.04 0.02 0.58 -0.51 4.44 4.57 1vr3A1 PRO 75 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1vr3A1 PRO 75 HB3 0.02 -0.00 0.13 -0.04 2.02 2.12 1vr3A1 PRO 75 HG2 0.02 0.02 0.11 -0.04 2.03 2.15 1vr3A1 PRO 75 HG3 0.02 0.07 0.15 -0.04 2.03 2.23 1vr3A1 PRO 75 HD2 0.04 0.09 0.21 -0.04 3.68 3.97 1vr3A1 PRO 75 HD3 0.04 0.19 0.30 -0.04 3.65 4.14 1vr3A1 ASN 76 H 0.04 0.12 0.21 -0.55 8.53 8.35 1vr3A1 ASN 76 HA 0.02 -0.04 0.35 -0.75 4.76 4.34 1vr3A1 ASN 76 HB2 -0.00 -0.02 -0.13 -0.04 2.88 2.69 1vr3A1 ASN 76 HB3 -0.02 0.27 0.12 -0.04 2.79 3.12 1vr3A1 ASN 76 HD21 -0.05 0.01 0.00 -0.04 7.03 6.95 1vr3A1 ASN 76 HD22 -0.05 0.10 0.03 -0.04 7.74 7.78 1vr3A1 TYR 77 H 0.16 0.16 -0.02 -0.55 8.29 8.04 1vr3A1 TYR 77 HA -0.01 0.14 0.07 -0.75 4.56 4.01 1vr3A1 TYR 77 HB2 0.01 0.32 0.01 -0.04 3.06 3.36 1vr3A1 TYR 77 HB3 -0.00 -0.09 0.15 -0.04 2.98 3.00 1vr3A1 TYR 77 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.98 1vr3A1 TYR 77 HE2 0.03 0.01 -0.17 -0.04 6.85 6.68 1vr3A1 GLU 78 H 0.13 0.08 -0.01 -0.55 8.60 8.25 1vr3A1 GLU 78 HA -0.22 0.09 0.30 -0.75 4.29 3.71 1vr3A1 GLU 78 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 1vr3A1 GLU 78 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 1vr3A1 GLU 78 HG2 0.25 -0.04 0.07 -0.04 2.34 2.58 1vr3A1 GLU 78 HG3 0.08 0.02 0.04 -0.04 2.34 2.43 1vr3A1 GLU 79 H -0.06 0.02 -0.36 -0.55 8.60 7.65 1vr3A1 GLU 79 HA -0.09 0.07 0.51 -0.75 4.29 4.03 1vr3A1 GLU 79 HB2 -0.05 -0.10 0.05 -0.04 2.09 1.94 1vr3A1 GLU 79 HB3 -0.08 0.11 0.06 -0.04 1.99 2.04 1vr3A1 LYS 80 H -0.19 0.48 0.01 -0.55 8.42 8.16 1vr3A1 LYS 80 HA -0.49 0.04 0.44 -0.75 4.32 3.56 1vr3A1 LYS 80 HB2 -0.24 0.03 0.11 -0.04 1.87 1.74 1vr3A1 LYS 80 HB3 -0.69 -0.00 -0.03 -0.04 1.79 1.03 1vr3A1 ILE 81 H -0.36 0.45 -0.21 -0.55 8.25 7.58 1vr3A1 ILE 81 HA 0.00 0.05 0.35 -0.75 4.18 3.83 1vr3A1 ILE 81 HB -0.52 0.14 0.08 -0.04 1.89 1.55 1vr3A1 ILE 81 HG12 -0.54 -0.11 -0.08 -0.04 1.49 0.73 1vr3A1 ILE 81 HG13 -0.07 -0.01 -0.01 -0.04 1.21 1.07 1vr3A1 ILE 81 HG23 -0.19 -0.02 -0.13 -0.04 0.93 0.56 1vr3A1 ILE 81 HD13 -0.13 0.01 -0.12 -0.04 0.88 0.59 1vr3A1 LYS 82 H -0.16 0.28 -0.24 -0.55 8.42 7.75 1vr3A1 LYS 82 HA -0.00 -0.02 0.32 -0.75 4.32 3.86 1vr3A1 LYS 82 HB2 -0.07 0.05 0.18 -0.04 1.87 1.99 1vr3A1 LYS 82 HB3 -0.08 0.18 0.19 -0.04 1.79 2.04 1vr3A1 PHE 84 HA 0.07 -0.09 0.33 -0.75 4.62 4.17 1vr3A1 PHE 84 HB2 0.16 0.08 0.05 -0.04 3.15 3.39 1vr3A1 PHE 84 HB3 0.34 -0.09 -0.01 -0.04 3.06 3.26 1vr3A1 PHE 84 HD2 0.06 -0.05 -0.05 -0.04 7.28 7.21 1vr3A1 PHE 84 HE2 -0.06 -0.07 -0.10 -0.04 7.38 7.11 1vr3A1 PHE 84 HZ -0.12 -0.05 -0.08 -0.04 7.32 7.03 1vr3A1 PHE 85 H 0.26 0.42 -0.88 -0.55 8.34 7.59 1vr3A1 PHE 85 HA 0.04 -0.03 0.73 -0.75 4.62 4.61 1vr3A1 PHE 85 HB2 -0.02 0.09 0.10 -0.04 3.15 3.29 1vr3A1 PHE 85 HB3 -0.03 -0.03 0.07 -0.04 3.06 3.04 1vr3A1 PHE 85 HD2 -0.11 0.03 -0.21 -0.04 7.28 6.95 1vr3A1 PHE 85 HE2 -0.22 -0.01 -0.11 -0.04 7.38 7.00 1vr3A1 PHE 85 HZ -0.32 0.03 -0.07 -0.04 7.32 6.92 1vr3A1 GLU 86 H 0.10 0.24 0.15 -0.55 8.60 8.55 1vr3A1 GLU 86 HA -0.03 -0.03 0.63 -0.75 4.29 4.11 1vr3A1 GLU 86 HB2 0.03 0.00 0.01 -0.04 2.09 2.10 1vr3A1 GLU 86 HB3 0.05 0.00 -0.10 -0.04 1.99 1.90 1vr3A1 GLU 86 HG2 0.03 0.00 0.05 -0.04 2.34 2.38 1vr3A1 GLU 86 HG3 0.01 0.00 0.00 -0.04 2.34 2.32 1vr3A1 GLU 87 H 0.00 0.03 0.18 -0.55 8.60 8.26 1vr3A1 GLU 87 HA 0.05 0.30 0.40 -0.75 4.29 4.28 1vr3A1 GLU 87 HB2 0.31 0.03 0.07 -0.04 2.09 2.46 1vr3A1 GLU 87 HB3 0.05 -0.09 0.17 -0.04 1.99 2.08 1vr3A1 GLU 87 HG2 -0.09 -0.08 -0.21 -0.04 2.34 1.92 1vr3A1 GLU 87 HG3 0.23 0.06 -0.06 -0.04 2.34 2.53 1vr3A1 HIS 88 H -0.29 0.65 0.50 -0.55 8.41 8.73 1vr3A1 HIS 88 HA 0.12 0.01 0.82 -0.75 4.63 4.82 1vr3A1 HIS 88 HB2 -0.08 -0.13 -0.20 -0.04 3.26 2.81 1vr3A1 HIS 88 HB3 -0.03 0.01 -0.47 -0.04 3.20 2.67 1vr3A1 HIS 88 HD2 -0.75 -0.03 -0.31 -0.04 6.97 5.83 1vr3A1 HIS 88 HE1 0.09 0.10 0.05 -0.04 7.75 7.94 1vr3A1 LEU 89 H 0.13 0.45 0.31 -0.55 8.37 8.72 1vr3A1 LEU 89 HA -0.03 0.37 0.69 -0.75 4.35 4.63 1vr3A1 LEU 89 HB2 -0.16 -0.08 -0.00 -0.04 1.64 1.35 1vr3A1 LEU 89 HB3 -0.33 0.06 -0.29 -0.04 1.64 1.04 1vr3A1 LEU 89 HG 0.08 0.04 0.01 -0.04 1.64 1.72 1vr3A1 LEU 89 HD13 -0.12 -0.03 -0.32 -0.04 0.93 0.42 1vr3A1 LEU 89 HD23 -0.44 0.03 -0.08 -0.04 0.89 0.36 1vr3A1 HIS 90 H 0.07 0.24 0.22 -0.55 8.41 8.39 1vr3A1 HIS 90 HA 0.13 0.22 0.82 -0.75 4.63 5.05 1vr3A1 HIS 90 HB2 0.09 0.24 0.06 -0.04 3.26 3.61 1vr3A1 HIS 90 HB3 0.12 -0.07 0.10 -0.04 3.20 3.31 1vr3A1 HIS 90 HD2 0.32 0.02 -0.12 -0.04 6.97 7.15 1vr3A1 HIS 90 HE1 0.16 0.03 -0.14 -0.04 7.75 7.75 1vr3A1 LEU 91 H 0.12 0.24 0.14 -0.55 8.37 8.32 1vr3A1 LEU 91 HA -0.08 0.08 0.74 -0.75 4.35 4.34 1vr3A1 LEU 91 HB2 -0.00 0.06 0.07 -0.04 1.64 1.73 1vr3A1 LEU 91 HB3 -0.06 -0.05 0.18 -0.04 1.64 1.66 1vr3A1 LEU 91 HG -0.06 0.08 0.02 -0.04 1.64 1.64 1vr3A1 LEU 91 HD13 -0.20 -0.01 0.01 -0.04 0.93 0.69 1vr3A1 LEU 91 HD23 -0.77 -0.02 -0.15 -0.04 0.89 -0.10 1vr3A1 ASP 92 H 0.08 0.17 -0.27 -0.55 8.40 7.83 1vr3A1 ASP 92 HA -0.10 0.12 0.80 -0.75 4.63 4.70 1vr3A1 ASP 92 HB2 -0.11 0.12 -0.03 -0.04 2.71 2.64 1vr3A1 ASP 92 HB3 -0.46 -0.00 0.14 -0.04 2.70 2.33 1vr3A1 GLU 93 H -0.22 0.07 0.15 -0.55 8.60 8.06 1vr3A1 GLU 93 HA -0.11 0.19 0.50 -0.75 4.29 4.12 1vr3A1 GLU 93 HB2 -0.18 -0.06 0.06 -0.04 2.09 1.87 1vr3A1 GLU 93 HB3 -0.10 0.08 -0.13 -0.04 1.99 1.80 1vr3A1 GLU 93 HG2 -0.05 0.03 -0.03 -0.04 2.34 2.25 1vr3A1 GLU 93 HG3 -0.07 -0.10 0.08 -0.04 2.34 2.20 1vr3A1 GLU 94 H -0.10 0.63 0.27 -0.55 8.60 8.85 1vr3A1 GLU 94 HA 0.01 0.16 0.91 -0.75 4.29 4.61 1vr3A1 GLU 94 HB2 0.05 0.02 -0.00 -0.04 2.09 2.12 1vr3A1 GLU 94 HB3 -0.13 -0.02 0.18 -0.04 1.99 1.98 1vr3A1 GLU 94 HG2 -0.05 -0.04 -0.25 -0.04 2.34 1.97 1vr3A1 GLU 94 HG3 0.04 0.03 -0.15 -0.04 2.34 2.23 1vr3A1 ILE 95 H -0.01 0.32 0.11 -0.55 8.25 8.12 1vr3A1 ILE 95 HA -0.11 0.40 1.06 -0.75 4.18 4.77 1vr3A1 ILE 95 HB -0.26 0.03 0.06 -0.04 1.89 1.67 1vr3A1 ILE 95 HG12 -0.44 0.01 -0.18 -0.04 1.49 0.85 1vr3A1 ILE 95 HG13 -0.18 -0.15 -0.59 -0.04 1.21 0.25 1vr3A1 ILE 95 HG23 -0.39 0.01 -0.20 -0.04 0.93 0.31 1vr3A1 ILE 95 HD13 -0.46 0.02 -0.23 -0.04 0.88 0.18 1vr3A1 ARG 96 H -0.09 0.82 0.34 -0.55 8.46 8.98 1vr3A1 ARG 96 HA -0.01 0.09 0.88 -0.75 4.34 4.56 1vr3A1 ARG 96 HB2 -0.16 0.05 0.02 -0.04 1.90 1.76 1vr3A1 ARG 96 HB3 0.01 -0.08 -0.07 -0.04 1.80 1.62 1vr3A1 ARG 96 HG2 -0.06 -0.08 -0.63 -0.04 1.67 0.87 1vr3A1 ARG 96 HG3 0.10 -0.03 -0.20 -0.04 1.67 1.50 1vr3A1 ARG 96 HD2 -0.13 -0.08 -0.13 -0.04 3.22 2.84 1vr3A1 ARG 96 HD3 -0.05 0.18 0.02 -0.04 3.22 3.32 1vr3A1 TYR 97 H 0.07 0.21 0.14 -0.55 8.29 8.17 1vr3A1 TYR 97 HA -0.01 0.34 0.68 -0.75 4.56 4.81 1vr3A1 TYR 97 HB2 -0.04 0.05 -0.16 -0.04 3.06 2.88 1vr3A1 TYR 97 HB3 -0.06 -0.00 0.08 -0.04 2.98 2.95 1vr3A1 TYR 97 HD2 -0.02 0.14 -0.12 -0.04 7.15 7.12 1vr3A1 TYR 97 HE2 0.03 -0.05 -0.13 -0.04 6.85 6.66 1vr3A1 ILE 98 H 0.19 0.83 0.12 -0.55 8.25 8.83 1vr3A1 ILE 98 HA -0.10 0.05 0.61 -0.75 4.18 3.98 1vr3A1 ILE 98 HB 0.07 0.16 -0.00 -0.04 1.89 2.08 1vr3A1 ILE 98 HG12 0.14 0.23 -0.03 -0.04 1.49 1.79 1vr3A1 ILE 98 HG13 0.15 0.01 -0.08 -0.04 1.21 1.24 1vr3A1 ILE 98 HG23 -0.02 -0.06 -0.37 -0.04 0.93 0.44 1vr3A1 ILE 98 HD13 0.12 -0.04 -0.26 -0.04 0.88 0.66 1vr3A1 LEU 99 H -0.26 0.64 0.47 -0.55 8.37 8.67 1vr3A1 LEU 99 HA -0.34 0.03 0.77 -0.75 4.35 4.06 1vr3A1 LEU 99 HB2 -0.35 -0.02 -0.02 -0.04 1.64 1.21 1vr3A1 LEU 99 HB3 -0.47 -0.05 0.01 -0.04 1.64 1.09 1vr3A1 LEU 99 HG -0.53 0.15 0.01 -0.04 1.64 1.23 1vr3A1 LEU 99 HD13 -1.02 0.00 -0.08 -0.04 0.93 -0.21 1vr3A1 LEU 99 HD23 -0.97 0.01 -0.19 -0.04 0.89 -0.30 1vr3A1 GLU 100 H -0.15 0.50 0.33 -0.55 8.60 8.74 1vr3A1 GLU 100 HA 0.02 0.10 0.50 -0.75 4.29 4.16 1vr3A1 GLU 100 HB2 0.10 -0.07 -0.02 -0.04 2.09 2.06 1vr3A1 GLU 100 HB3 0.21 0.00 0.10 -0.04 1.99 2.26 1vr3A1 GLU 100 HG2 0.03 0.00 0.01 -0.04 2.34 2.35 1vr3A1 GLU 100 HG3 -0.02 -0.05 -0.36 -0.04 2.34 1.86 1vr3A1 GLY 101 H 0.11 0.09 0.14 -0.55 8.43 8.21 1vr3A1 GLY 101 HA2 0.14 -0.01 0.35 -0.51 4.01 3.98 1vr3A1 GLY 101 HA3 -0.04 0.14 0.39 -0.51 4.01 4.00 1vr3A1 SER 102 H -0.05 0.66 0.53 -0.55 8.46 9.06 1vr3A1 SER 102 HA 0.01 0.17 0.66 -0.75 4.49 4.58 1vr3A1 SER 102 HB2 -0.05 0.08 0.14 -0.04 3.95 4.08 1vr3A1 SER 102 HB3 0.01 0.09 -0.16 -0.04 3.93 3.84 1vr3A1 GLY 103 H -0.02 0.40 0.28 -0.55 8.43 8.55 1vr3A1 GLY 103 HA2 -0.39 -0.17 0.24 -0.51 4.01 3.18 1vr3A1 GLY 103 HA3 -0.16 0.12 0.59 -0.51 4.01 4.05 1vr3A1 TYR 104 H -0.53 0.82 0.31 -0.55 8.29 8.35 1vr3A1 TYR 104 HA -0.05 0.38 1.05 -0.75 4.56 5.18 1vr3A1 TYR 104 HB2 -0.25 0.00 0.05 -0.04 3.06 2.82 1vr3A1 TYR 104 HB3 -0.16 0.02 -0.12 -0.04 2.98 2.69 1vr3A1 TYR 104 HD2 -0.10 0.13 -0.19 -0.04 7.15 6.94 1vr3A1 TYR 104 HE2 0.20 0.09 -0.18 -0.04 6.85 6.92 1vr3A1 PHE 105 H 0.33 0.53 0.34 -0.55 8.34 8.99 1vr3A1 PHE 105 HA 0.19 0.29 1.03 -0.75 4.62 5.38 1vr3A1 PHE 105 HB2 0.07 -0.05 0.16 -0.04 3.15 3.28 1vr3A1 PHE 105 HB3 0.11 0.06 0.01 -0.04 3.06 3.21 1vr3A1 PHE 105 HD2 0.17 0.04 -0.09 -0.04 7.28 7.35 1vr3A1 PHE 105 HE2 0.02 -0.02 -0.18 -0.04 7.38 7.16 1vr3A1 PHE 105 HZ -0.20 -0.05 -0.18 -0.04 7.32 6.85 1vr3A1 ASP 106 H 0.08 0.67 0.31 -0.55 8.40 8.90 1vr3A1 ASP 106 HA -0.01 0.30 1.15 -0.75 4.63 5.31 1vr3A1 ASP 106 HB2 -0.55 -0.04 0.05 -0.04 2.71 2.12 1vr3A1 ASP 106 HB3 -0.43 -0.02 -0.04 -0.04 2.70 2.17 1vr3A1 VAL 107 H 0.23 0.64 0.39 -0.55 8.24 8.95 1vr3A1 VAL 107 HA 0.41 0.31 1.07 -0.75 4.13 5.16 1vr3A1 VAL 107 HB 0.13 0.10 0.08 -0.04 2.12 2.39 1vr3A1 VAL 107 HG13 0.12 -0.00 -0.22 -0.04 0.97 0.83 1vr3A1 VAL 107 HG23 0.06 -0.02 -0.12 -0.04 0.95 0.83 1vr3A1 ARG 108 H 0.09 0.47 0.26 -0.55 8.46 8.73 1vr3A1 ARG 108 HA -0.18 0.11 0.56 -0.75 4.34 4.08 1vr3A1 ARG 108 HB2 -0.02 -0.00 0.18 -0.04 1.90 2.02 1vr3A1 ARG 108 HB3 -0.15 -0.02 0.01 -0.04 1.80 1.60 1vr3A1 ARG 108 HG2 -0.83 0.03 -0.14 -0.04 1.67 0.69 1vr3A1 ARG 108 HG3 -0.37 -0.05 -0.02 -0.04 1.67 1.18 1vr3A1 ARG 108 HD2 -0.56 -0.03 -0.21 -0.04 3.22 2.38 1vr3A1 ARG 108 HD3 -1.32 -0.03 -0.41 -0.04 3.22 1.42 1vr3A1 ASP 109 H 0.00 0.51 0.26 -0.55 8.40 8.62 1vr3A1 ASP 109 HA 0.06 0.25 0.71 -0.75 4.63 4.90 1vr3A1 ASP 109 HB2 0.11 -0.01 0.15 -0.04 2.71 2.92 1vr3A1 ASP 109 HB3 0.08 0.15 0.07 -0.04 2.70 2.96 1vr3A1 LYS 110 H 0.06 0.17 0.14 -0.55 8.42 8.23 1vr3A1 LYS 110 HA 0.02 0.20 0.38 -0.75 4.32 4.17 1vr3A1 LYS 110 HB2 0.02 -0.07 0.07 -0.04 1.87 1.85 1vr3A1 LYS 110 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 1vr3A1 LYS 110 HG2 -0.02 0.06 0.02 -0.04 1.46 1.49 1vr3A1 LYS 110 HG3 0.02 -0.02 0.03 -0.04 1.46 1.44 1vr3A1 LYS 110 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.54 1vr3A1 LYS 110 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1vr3A1 LYS 110 HE2 -0.10 0.04 0.05 -0.04 2.99 2.93 1vr3A1 LYS 110 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.79 1vr3A1 GLU 111 H 0.04 0.00 -0.25 -0.55 8.60 7.84 1vr3A1 GLU 111 HA -0.01 0.24 0.79 -0.75 4.29 4.56 1vr3A1 GLU 111 HB2 0.02 -0.05 0.02 -0.04 2.09 2.03 1vr3A1 GLU 111 HB3 -0.01 0.03 0.13 -0.04 1.99 2.09 1vr3A1 ASP 112 H -0.01 0.57 -0.47 -0.55 8.40 7.94 1vr3A1 ASP 112 HA -0.13 0.10 0.23 -0.75 4.63 4.08 1vr3A1 ASP 112 HB2 -0.06 0.03 -0.42 -0.04 2.71 2.21 1vr3A1 ASP 112 HB3 -0.14 -0.03 0.23 -0.04 2.70 2.72 1vr3A1 LYS 113 H 0.01 -0.09 -0.26 -0.55 8.42 7.53 1vr3A1 LYS 113 HA -0.06 0.22 0.90 -0.75 4.32 4.63 1vr3A1 LYS 113 HB2 0.26 -0.09 -0.03 -0.04 1.87 1.97 1vr3A1 LYS 113 HB3 0.20 0.08 0.03 -0.04 1.79 2.05 1vr3A1 LYS 113 HG2 0.01 0.11 -0.17 -0.04 1.46 1.37 1vr3A1 LYS 113 HG3 0.02 -0.07 -0.24 -0.04 1.46 1.13 1vr3A1 TRP 114 H 0.21 0.15 0.13 -0.55 7.97 7.92 1vr3A1 TRP 114 HA -0.00 0.19 0.46 -0.75 4.62 4.51 1vr3A1 TRP 114 HB2 0.02 -0.01 0.14 -0.04 3.23 3.34 1vr3A1 TRP 114 HB3 -0.03 0.07 -0.13 -0.04 3.23 3.10 1vr3A1 TRP 114 HD1 -0.02 0.00 0.01 -0.04 7.22 7.17 1vr3A1 TRP 114 HE1 -0.08 -0.03 -0.04 -0.04 10.20 10.00 1vr3A1 TRP 114 HE3 -0.03 0.13 -0.37 -0.04 7.59 7.28 1vr3A1 TRP 114 HZ2 -0.16 -0.04 -0.08 -0.04 7.44 7.11 1vr3A1 TRP 114 HZ3 -0.01 0.14 -0.46 -0.04 7.13 6.76 1vr3A1 TRP 114 HH2 -0.13 -0.01 -0.27 -0.04 7.19 6.74 1vr3A1 ILE 115 H 0.22 0.82 0.44 -0.55 8.25 9.17 1vr3A1 ILE 115 HA -0.20 0.20 0.96 -0.75 4.18 4.38 1vr3A1 ILE 115 HB -0.07 0.05 0.09 -0.04 1.89 1.92 1vr3A1 ILE 115 HG12 -1.01 -0.03 -0.15 -0.04 1.49 0.26 1vr3A1 ILE 115 HG13 -0.30 -0.00 -0.29 -0.04 1.21 0.57 1vr3A1 ILE 115 HG23 -0.24 -0.02 -0.27 -0.04 0.93 0.36 1vr3A1 ILE 115 HD13 -0.19 -0.02 -0.12 -0.04 0.88 0.51 1vr3A1 ARG 116 H -0.42 0.76 0.37 -0.55 8.46 8.62 1vr3A1 ARG 116 HA -0.28 0.18 0.96 -0.75 4.34 4.44 1vr3A1 ARG 116 HB2 -0.38 0.03 -0.03 -0.04 1.90 1.48 1vr3A1 ARG 116 HB3 -1.06 0.03 0.15 -0.04 1.80 0.88 1vr3A1 ARG 116 HG2 -1.43 -0.12 -0.26 -0.04 1.67 -0.18 1vr3A1 ARG 116 HG3 -0.54 0.01 -0.16 -0.04 1.67 0.93 1vr3A1 ARG 116 HD2 -0.26 0.24 -0.08 -0.04 3.22 3.08 1vr3A1 ARG 116 HD3 -1.60 -0.09 -0.14 -0.04 3.22 1.35 1vr3A1 ILE 117 H -0.15 0.78 0.35 -0.55 8.25 8.69 1vr3A1 ILE 117 HA -0.26 0.10 1.02 -0.75 4.18 4.29 1vr3A1 ILE 117 HB 0.10 -0.01 0.27 -0.04 1.89 2.22 1vr3A1 ILE 117 HG12 -0.10 -0.06 -0.12 -0.04 1.49 1.17 1vr3A1 ILE 117 HG13 -0.07 0.02 -0.17 -0.04 1.21 0.95 1vr3A1 ILE 117 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 1vr3A1 ILE 117 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1vr3A1 SER 118 H -0.15 0.65 0.28 -0.55 8.46 8.69 1vr3A1 SER 118 HA 0.27 0.25 0.73 -0.75 4.49 4.99 1vr3A1 SER 118 HB2 0.43 -0.03 0.01 -0.04 3.95 4.33 1vr3A1 SER 118 HB3 0.25 0.00 0.19 -0.04 3.93 4.34 1vr3A1 GLU 120 HA 0.07 0.01 0.36 -0.75 4.29 3.97 1vr3A1 GLU 120 HB2 0.10 0.05 0.00 -0.04 2.09 2.20 1vr3A1 GLU 120 HB3 0.07 -0.12 0.12 -0.04 1.99 2.02 1vr3A1 GLU 120 HG2 0.07 -0.07 -0.03 -0.04 2.34 2.27 1vr3A1 GLU 120 HG3 0.11 0.09 -0.55 -0.04 2.34 1.95 1vr3A1 LYS 121 H 0.06 0.06 0.10 -0.55 8.42 8.09 1vr3A1 LYS 121 HA 0.02 0.09 0.11 -0.75 4.32 3.78 1vr3A1 LYS 121 HB2 0.03 -0.07 0.02 -0.04 1.87 1.81 1vr3A1 LYS 121 HB3 0.06 -0.06 0.14 -0.04 1.79 1.88 1vr3A1 LYS 121 HG2 0.05 -0.09 -0.16 -0.04 1.46 1.22 1vr3A1 LYS 121 HG3 -0.00 0.20 -0.06 -0.04 1.46 1.56 1vr3A1 LYS 121 HD2 0.04 -0.03 0.08 -0.04 1.69 1.73 1vr3A1 LYS 121 HD3 0.05 -0.07 0.03 -0.04 1.68 1.65 1vr3A1 LYS 121 HE2 0.05 -0.14 -0.00 -0.04 2.99 2.85 1vr3A1 LYS 121 HE3 0.03 0.19 0.01 -0.04 2.99 3.19 1vr3A1 GLY 122 H 0.07 0.79 0.40 -0.55 8.43 9.14 1vr3A1 GLY 122 HA2 0.29 -0.12 0.46 -0.51 4.01 4.13 1vr3A1 GLY 122 HA3 0.16 0.10 0.82 -0.51 4.01 4.58 1vr3A1 ASP 123 H 0.19 0.67 -0.05 -0.55 8.40 8.66 1vr3A1 ASP 123 HA 0.15 0.16 0.71 -0.75 4.63 4.89 1vr3A1 ASP 123 HB2 0.21 0.15 0.11 -0.04 2.71 3.15 1vr3A1 ASP 123 HB3 0.37 -0.01 0.03 -0.04 2.70 3.05 1vr3A1 ILE 125 HA 0.01 0.11 0.49 -0.75 4.18 4.03 1vr3A1 ILE 125 HB -0.01 -0.08 -0.03 -0.04 1.89 1.73 1vr3A1 ILE 125 HG12 -0.15 0.04 -0.21 -0.04 1.49 1.12 1vr3A1 ILE 125 HG13 -0.04 0.02 -0.04 -0.04 1.21 1.11 1vr3A1 ILE 125 HG23 -0.49 0.01 -0.08 -0.04 0.93 0.33 1vr3A1 ILE 125 HD13 -0.20 -0.02 -0.12 -0.04 0.88 0.49 1vr3A1 THR 126 H -0.04 0.48 0.28 -0.55 8.28 8.45 1vr3A1 THR 126 HA -0.05 0.33 0.91 -0.75 4.39 4.83 1vr3A1 THR 126 HB 0.20 0.01 -0.02 -0.04 4.32 4.47 1vr3A1 THR 126 HG23 0.13 -0.03 0.05 -0.04 1.22 1.33 1vr3A1 LEU 127 H -0.14 0.73 0.25 -0.55 8.37 8.67 1vr3A1 LEU 127 HA -0.12 0.17 0.83 -0.75 4.35 4.47 1vr3A1 LEU 127 HB2 -0.27 -0.09 0.17 -0.04 1.64 1.40 1vr3A1 LEU 127 HB3 -0.25 0.06 0.02 -0.04 1.64 1.43 1vr3A1 LEU 127 HG -0.27 0.06 -0.08 -0.04 1.64 1.32 1vr3A1 LEU 127 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 1vr3A1 LEU 127 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.58 1vr3A1 PRO 128 HA -0.12 -0.04 0.34 -0.51 4.44 4.10 1vr3A1 PRO 128 HB2 -0.17 0.10 -0.03 -0.04 2.28 2.14 1vr3A1 PRO 128 HB3 -0.16 0.04 0.10 -0.04 2.02 1.96 1vr3A1 PRO 128 HG2 -0.35 -0.03 0.04 -0.04 2.03 1.65 1vr3A1 PRO 128 HG3 0.00 0.13 0.12 -0.04 2.03 2.23 1vr3A1 PRO 128 HD2 -0.13 0.03 0.11 -0.04 3.68 3.66 1vr3A1 PRO 128 HD3 -0.08 0.32 -0.09 -0.04 3.65 3.76 1vr3A1 ALA 129 H -0.11 0.01 0.00 -0.55 8.40 7.75 1vr3A1 ALA 129 HA -0.08 0.18 0.27 -0.75 4.34 3.97 1vr3A1 ALA 129 HB3 -0.07 -0.07 -0.22 -0.04 1.41 1.01 1vr3A1 GLY 130 H -0.13 0.30 0.23 -0.55 8.43 8.28 1vr3A1 GLY 130 HA2 -0.19 -0.14 0.21 -0.51 4.01 3.38 1vr3A1 GLY 130 HA3 -0.16 0.24 0.53 -0.51 4.01 4.10 1vr3A1 ILE 131 H -0.51 0.49 -0.26 -0.55 8.25 7.42 1vr3A1 ILE 131 HA -0.53 0.03 0.63 -0.75 4.18 3.55 1vr3A1 ILE 131 HB -0.72 0.07 0.06 -0.04 1.89 1.26 1vr3A1 ILE 131 HG12 0.02 0.09 -0.02 -0.04 1.49 1.54 1vr3A1 ILE 131 HG13 -0.02 -0.03 0.14 -0.04 1.21 1.25 1vr3A1 ILE 131 HG23 -0.16 0.04 -0.11 -0.04 0.93 0.66 1vr3A1 ILE 131 HD13 0.04 0.03 0.03 -0.04 0.88 0.94 1vr3A1 TYR 132 H 0.01 0.10 0.23 -0.55 8.29 8.08 1vr3A1 TYR 132 HA -0.03 0.31 0.74 -0.75 4.56 4.83 1vr3A1 TYR 132 HB2 -0.09 -0.05 0.18 -0.04 3.06 3.06 1vr3A1 TYR 132 HB3 -0.08 -0.01 0.01 -0.04 2.98 2.85 1vr3A1 TYR 132 HD2 -0.03 0.05 -0.14 -0.04 7.15 7.00 1vr3A1 TYR 132 HE2 0.04 -0.00 -0.10 -0.04 6.85 6.75 1vr3A1 HIS 133 H -0.11 0.58 0.50 -0.55 8.41 8.83 1vr3A1 HIS 133 HA 0.37 0.17 0.86 -0.75 4.63 5.28 1vr3A1 HIS 133 HB2 0.15 0.08 0.20 -0.04 3.26 3.65 1vr3A1 HIS 133 HB3 0.07 -0.04 -0.28 -0.04 3.20 2.91 1vr3A1 HIS 133 HD2 0.22 -0.01 -0.20 -0.04 6.97 6.93 1vr3A1 HIS 133 HE1 -0.05 -0.18 -0.16 -0.04 7.75 7.32 1vr3A1 ARG 134 H 0.17 0.56 0.43 -0.55 8.46 9.06 1vr3A1 ARG 134 HA 0.01 0.24 0.49 -0.75 4.34 4.33 1vr3A1 ARG 134 HB2 -0.23 0.05 0.07 -0.04 1.90 1.75 1vr3A1 ARG 134 HB3 -0.20 -0.01 -0.32 -0.04 1.80 1.23 1vr3A1 ARG 134 HG2 -0.62 -0.09 -0.12 -0.04 1.67 0.80 1vr3A1 ARG 134 HG3 -0.41 -0.04 -0.29 -0.04 1.67 0.89 1vr3A1 ARG 134 HD2 -2.14 0.16 -0.02 -0.04 3.22 1.18 1vr3A1 ARG 134 HD3 -0.92 -0.08 -0.11 -0.04 3.22 2.06 1vr3A1 PHE 135 H 0.30 0.73 0.21 -0.55 8.34 9.03 1vr3A1 PHE 135 HA -0.15 0.29 1.14 -0.75 4.62 5.15 1vr3A1 PHE 135 HB2 -0.24 -0.01 -0.13 -0.04 3.15 2.73 1vr3A1 PHE 135 HB3 -0.07 0.03 -0.01 -0.04 3.06 2.98 1vr3A1 PHE 135 HD2 -1.08 0.03 -0.25 -0.04 7.28 5.94 1vr3A1 PHE 135 HE2 -0.36 -0.09 -0.25 -0.04 7.38 6.64 1vr3A1 PHE 135 HZ -0.23 -0.09 -0.22 -0.04 7.32 6.75 1vr3A1 THR 136 H -0.93 0.66 0.33 -0.55 8.28 7.79 1vr3A1 THR 136 HA -0.47 0.08 0.55 -0.75 4.39 3.80 1vr3A1 THR 136 HB -0.55 0.06 -0.08 -0.04 4.32 3.70 1vr3A1 THR 136 HG23 -0.17 0.02 -0.15 -0.04 1.22 0.89 1vr3A1 LEU 137 H -0.31 0.10 0.08 -0.55 8.37 7.70 1vr3A1 LEU 137 HA -0.28 0.11 0.76 -0.75 4.35 4.18 1vr3A1 LEU 137 HB2 -0.07 -0.01 0.05 -0.04 1.64 1.58 1vr3A1 LEU 137 HB3 -0.04 -0.09 0.10 -0.04 1.64 1.57 1vr3A1 LEU 137 HG 0.07 0.02 -0.03 -0.04 1.64 1.66 1vr3A1 LEU 137 HD13 0.18 -0.03 -0.20 -0.04 0.93 0.84 1vr3A1 LEU 137 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 1vr3A1 ASP 138 H -0.24 0.12 0.09 -0.55 8.40 7.83 1vr3A1 ASP 138 HA -0.09 0.44 0.90 -0.75 4.63 5.13 1vr3A1 ASP 138 HB2 -0.16 -0.04 0.18 -0.04 2.71 2.65 1vr3A1 ASP 138 HB3 -0.99 0.12 -0.03 -0.04 2.70 1.76 1vr3A1 GLU 139 H 0.01 0.26 0.12 -0.55 8.60 8.44 1vr3A1 GLU 139 HA 0.00 0.10 0.23 -0.75 4.29 3.87 1vr3A1 GLU 139 HB2 0.03 -0.00 0.09 -0.04 2.09 2.16 1vr3A1 GLU 139 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1vr3A1 GLU 139 HG2 0.01 -0.04 -0.08 -0.04 2.34 2.20 1vr3A1 GLU 139 HG3 0.05 0.17 -0.28 -0.04 2.34 2.24 1vr3A1 LYS 140 H -0.01 0.04 -0.34 -0.55 8.42 7.55 1vr3A1 LYS 140 HA 0.02 0.15 0.69 -0.75 4.32 4.42 1vr3A1 LYS 140 HB2 0.02 0.00 0.03 -0.04 1.87 1.88 1vr3A1 LYS 140 HB3 0.05 0.01 0.09 -0.04 1.79 1.90 1vr3A1 LYS 140 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 1vr3A1 LYS 140 HG3 0.01 -0.06 -0.04 -0.04 1.46 1.33 1vr3A1 LYS 140 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 1vr3A1 LYS 140 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 1vr3A1 ASN 141 H 0.00 0.48 -0.28 -0.55 8.53 8.19 1vr3A1 ASN 141 HA 0.05 0.04 0.28 -0.75 4.76 4.37 1vr3A1 ASN 141 HB2 0.05 0.10 -0.14 -0.04 2.88 2.85 1vr3A1 ASN 141 HB3 0.08 -0.12 0.17 -0.04 2.79 2.88 1vr3A1 ASN 141 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 1vr3A1 ASN 141 HD22 0.02 -0.01 -0.20 -0.04 7.74 7.51 1vr3A1 TYR 142 H 0.08 0.13 -0.10 -0.55 8.29 7.86 1vr3A1 TYR 142 HA 0.03 0.27 0.86 -0.75 4.56 4.97 1vr3A1 TYR 142 HB2 -0.01 0.11 -0.17 -0.04 3.06 2.95 1vr3A1 TYR 142 HB3 -0.01 -0.07 -0.07 -0.04 2.98 2.79 1vr3A1 TYR 142 HD2 -0.01 -0.03 -0.06 -0.04 7.15 7.01 1vr3A1 TYR 142 HE2 -0.02 -0.06 -0.16 -0.04 6.85 6.57 1vr3A1 VAL 143 H -0.38 0.52 0.28 -0.55 8.24 8.11 1vr3A1 VAL 143 HA -0.47 0.11 0.51 -0.75 4.13 3.53 1vr3A1 VAL 143 HB -0.05 0.20 -0.06 -0.04 2.12 2.16 1vr3A1 VAL 143 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.76 1vr3A1 VAL 143 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.67 1vr3A1 LYS 144 H -0.39 0.64 0.22 -0.55 8.42 8.34 1vr3A1 LYS 144 HA -0.23 0.28 0.79 -0.75 4.32 4.40 1vr3A1 LYS 144 HB2 -0.15 -0.04 0.08 -0.04 1.87 1.73 1vr3A1 LYS 144 HB3 -0.16 -0.15 0.18 -0.04 1.79 1.62 1vr3A1 LYS 144 HG2 -0.23 0.05 -0.12 -0.04 1.46 1.12 1vr3A1 LYS 144 HG3 -0.11 0.06 -0.01 -0.04 1.46 1.35 1vr3A1 LYS 144 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1vr3A1 LYS 144 HD3 -0.07 -0.05 -0.09 -0.04 1.68 1.43 1vr3A1 LYS 144 HE2 -0.32 0.04 -0.08 -0.04 2.99 2.59 1vr3A1 LYS 144 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 1vr3A1 ALA 145 H -0.19 0.77 0.22 -0.55 8.40 8.65 1vr3A1 ALA 145 HA -0.21 0.19 0.94 -0.75 4.34 4.51 1vr3A1 ALA 145 HB3 -0.14 0.01 -0.11 -0.04 1.41 1.13 1vr3A1 ARG 147 HA 0.06 0.02 0.41 -0.75 4.34 4.08 1vr3A1 ARG 147 HB2 0.31 -0.01 0.04 -0.04 1.90 2.19 1vr3A1 ARG 147 HB3 0.22 0.00 -0.04 -0.04 1.80 1.95 1vr3A1 ARG 147 HG2 -0.18 -0.03 -0.15 -0.04 1.67 1.26 1vr3A1 ARG 147 HG3 -0.13 -0.04 -0.15 -0.04 1.67 1.31 1vr3A1 ARG 147 HD2 -0.95 0.03 -0.09 -0.04 3.22 2.17 1vr3A1 ARG 147 HD3 -0.49 -0.06 -0.12 -0.04 3.22 2.51 1vr3A1 LEU 148 H 0.12 0.40 0.24 -0.55 8.37 8.58 1vr3A1 LEU 148 HA 0.34 0.41 1.12 -0.75 4.35 5.47 1vr3A1 LEU 148 HB2 -0.27 -0.09 -0.05 -0.04 1.64 1.19 1vr3A1 LEU 148 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.50 1vr3A1 LEU 148 HG 0.06 0.21 -0.21 -0.04 1.64 1.66 1vr3A1 LEU 148 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 1vr3A1 LEU 148 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.74 1vr3A1 PHE 149 H 0.40 0.46 0.17 -0.55 8.34 8.82 1vr3A1 PHE 149 HA -0.01 0.09 0.69 -0.75 4.62 4.64 1vr3A1 PHE 149 HB2 -0.03 0.02 -0.45 -0.04 3.15 2.65 1vr3A1 PHE 149 HB3 -0.12 0.16 -0.17 -0.04 3.06 2.89 1vr3A1 PHE 149 HD2 -0.32 0.14 -0.44 -0.04 7.28 6.62 1vr3A1 PHE 149 HE2 -0.35 0.09 -0.04 -0.04 7.38 7.04 1vr3A1 PHE 149 HZ -0.30 -0.04 0.04 -0.04 7.32 6.98 1vr3A1 VAL 150 H -0.41 0.14 0.08 -0.55 8.24 7.50 1vr3A1 VAL 150 HA 0.15 0.30 0.95 -0.75 4.13 4.77 1vr3A1 VAL 150 HB -0.13 -0.08 0.24 -0.04 2.12 2.10 1vr3A1 VAL 150 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1vr3A1 VAL 150 HG23 0.06 0.03 -0.01 -0.04 0.95 1.00 1vr3A1 GLY 151 H 0.19 0.08 0.15 -0.55 8.43 8.30 1vr3A1 GLY 151 HA2 0.11 -0.04 0.27 -0.51 4.01 3.84 1vr3A1 GLY 151 HA3 0.08 0.10 0.62 -0.51 4.01 4.30 1vr3A1 GLU 152 H -0.07 0.03 0.09 -0.55 8.60 8.10 1vr3A1 GLU 152 HA -0.56 0.09 0.39 -0.75 4.29 3.46 1vr3A1 GLU 152 HB2 -0.20 -0.05 0.09 -0.04 2.09 1.89 1vr3A1 GLU 152 HB3 -0.33 0.08 -0.02 -0.04 1.99 1.68 1vr3A1 GLU 152 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.25 1vr3A1 GLU 152 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.22 1vr3A1 PRO 153 HA -3.32 0.10 0.25 -0.51 4.44 0.96 1vr3A1 PRO 153 HB2 -2.89 -0.02 -0.18 -0.04 2.28 -0.85 1vr3A1 PRO 153 HB3 -2.37 0.13 -0.07 -0.04 2.02 -0.34 1vr3A1 PRO 153 HG2 -1.08 -0.05 0.02 -0.04 2.03 0.88 1vr3A1 PRO 153 HG3 -2.56 0.09 -0.03 -0.04 2.03 -0.50 1vr3A1 PRO 153 HD2 -1.04 -0.01 0.15 -0.04 3.68 2.75 1vr3A1 PRO 153 HD3 -2.60 0.19 0.15 -0.04 3.65 1.35 1vr3A1 VAL 154 H -1.69 0.32 0.11 -0.55 8.24 6.43 1vr3A1 VAL 154 HA -0.61 0.07 0.54 -0.75 4.13 3.38 1vr3A1 VAL 154 HB -0.21 0.02 0.14 -0.04 2.12 2.03 1vr3A1 VAL 154 HG13 -0.10 -0.03 -0.03 -0.04 0.97 0.77 1vr3A1 VAL 154 HG23 -0.27 0.02 -0.08 -0.04 0.95 0.58 1vr3A1 TRP 155 H -0.24 0.12 0.03 -0.55 7.97 7.33 1vr3A1 TRP 155 HA -0.11 0.26 0.65 -0.75 4.62 4.66 1vr3A1 TRP 155 HB2 -0.07 -0.05 0.01 -0.04 3.23 3.08 1vr3A1 TRP 155 HB3 -0.03 0.07 0.06 -0.04 3.23 3.28 1vr3A1 TRP 155 HD1 -0.11 -0.04 -0.07 -0.04 7.22 6.97 1vr3A1 TRP 155 HE1 -0.17 -0.00 -0.10 -0.04 10.20 9.88 1vr3A1 TRP 155 HE3 -0.10 0.04 -0.06 -0.04 7.59 7.43 1vr3A1 TRP 155 HZ2 -0.27 0.03 -0.16 -0.04 7.44 7.00 1vr3A1 TRP 155 HZ3 0.11 0.08 -0.04 -0.04 7.13 7.24 1vr3A1 TRP 155 HH2 0.22 0.13 -0.26 -0.04 7.19 7.24 1vr3A1 THR 156 H 0.01 -0.06 -0.22 -0.55 8.28 7.46 1vr3A1 THR 156 HA -0.00 0.07 0.18 -0.75 4.39 3.88 1vr3A1 THR 156 HB -0.10 -0.05 0.05 -0.04 4.32 4.18 1vr3A1 THR 156 HG23 -0.38 0.04 -0.07 -0.04 1.22 0.76 1vr3A1 PRO 157 HA -0.10 0.28 0.90 -0.51 4.44 5.01 1vr3A1 PRO 157 HB2 -0.25 -0.02 -0.17 -0.04 2.28 1.79 1vr3A1 PRO 157 HB3 -0.35 0.12 0.03 -0.04 2.02 1.78 1vr3A1 PRO 157 HG2 -0.13 -0.07 0.04 -0.04 2.03 1.83 1vr3A1 PRO 157 HG3 -0.11 0.09 0.02 -0.04 2.03 1.98 1vr3A1 PRO 157 HD2 -0.09 -0.05 0.19 -0.04 3.68 3.68 1vr3A1 PRO 157 HD3 0.06 0.21 0.05 -0.04 3.65 3.93 1vr3A1 TYR 158 H 0.05 0.66 0.25 -0.55 8.29 8.69 1vr3A1 TYR 158 HA 0.09 0.09 0.84 -0.75 4.56 4.83 1vr3A1 TYR 158 HB2 -0.04 -0.00 0.12 -0.04 3.06 3.10 1vr3A1 TYR 158 HB3 0.24 0.00 0.04 -0.04 2.98 3.21 1vr3A1 TYR 158 HD2 -0.04 0.04 -0.05 -0.04 7.15 7.06 1vr3A1 TYR 158 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.71 1vr3A1 ASN 159 H 0.13 0.12 0.01 -0.55 8.53 8.24 1vr3A1 ASN 159 HA 0.17 0.24 0.65 -0.75 4.76 5.07 1vr3A1 ASN 159 HB2 0.09 -0.09 0.05 -0.04 2.88 2.89 1vr3A1 ASN 159 HB3 0.07 0.10 -0.01 -0.04 2.79 2.91 1vr3A1 ASN 159 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.94 1vr3A1 ASN 159 HD22 0.03 -0.06 -0.02 -0.04 7.74 7.65 1vr3A1 ARG 160 H 0.08 0.54 0.20 -0.55 8.46 8.74 1vr3A1 ARG 160 HA 0.13 -0.19 0.25 -0.75 4.34 3.77 1vr3A1 ARG 160 HB2 -0.49 0.04 -0.03 -0.04 1.90 1.38 1vr3A1 ARG 160 HB3 -0.19 0.03 0.04 -0.04 1.80 1.64 1vr3A1 ARG 160 HG2 -0.24 0.02 -0.16 -0.04 1.67 1.25 1vr3A1 ARG 160 HG3 -0.58 -0.16 0.04 -0.04 1.67 0.93 1vr3A1 ARG 160 HD2 -1.24 0.03 -0.05 -0.04 3.22 1.93 1vr3A1 ARG 160 HD3 -0.42 0.01 -0.05 -0.04 3.22 2.72 1vr3A1 PRO 161 HA 0.06 -0.04 0.39 -0.51 4.44 4.35 1vr3A1 PRO 161 HB2 0.08 -0.08 0.02 -0.04 2.28 2.25 1vr3A1 PRO 161 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1vr3A1 PRO 161 HG2 0.06 0.02 0.16 -0.04 2.03 2.22 1vr3A1 PRO 161 HG3 0.03 0.00 0.11 -0.04 2.03 2.13 1vr3A1 PRO 161 HD2 0.04 0.15 0.33 -0.04 3.68 4.15 1vr3A1 PRO 161 HD3 0.00 0.06 0.21 -0.04 3.65 3.88 1vr3A1 ALA 162 H 0.38 0.16 0.03 -0.55 8.40 8.42 1vr3A1 ALA 162 HA 0.28 0.12 0.54 -0.75 4.34 4.52 1vr3A1 ALA 162 HB3 0.41 0.06 -0.09 -0.04 1.41 1.75 1vr3A1 ASP 163 H 0.16 0.15 -0.02 -0.55 8.40 8.15 1vr3A1 ASP 163 HA 0.12 0.19 0.30 -0.75 4.63 4.49 1vr3A1 ASP 163 HB2 0.09 -0.01 0.05 -0.04 2.71 2.80 1vr3A1 ASP 163 HB3 0.09 0.08 0.07 -0.04 2.70 2.90 1vr3A1 HIS 164 H 0.03 0.04 -0.31 -0.55 8.41 7.63 1vr3A1 HIS 164 HA -0.07 0.15 0.33 -0.75 4.63 4.28 1vr3A1 HIS 164 HB2 -0.15 0.01 0.06 -0.04 3.26 3.14 1vr3A1 HIS 164 HB3 -0.15 -0.03 0.02 -0.04 3.20 2.99 1vr3A1 HIS 164 HD2 -0.29 -0.02 -0.15 -0.04 6.97 6.46 1vr3A1 HIS 164 HE1 -0.92 0.04 -0.04 -0.04 7.75 6.78 1vr3A1 PHE 165 H -0.32 0.24 -0.32 -0.55 8.34 7.38 1vr3A1 PHE 165 HA -0.41 0.05 0.35 -0.75 4.62 3.85 1vr3A1 PHE 165 HB2 -0.24 0.10 0.07 -0.04 3.15 3.04 1vr3A1 PHE 165 HB3 -0.22 -0.13 0.01 -0.04 3.06 2.68 1vr3A1 PHE 165 HD2 -0.30 0.14 0.04 -0.04 7.28 7.12 1vr3A1 PHE 165 HE2 -0.32 0.02 -0.01 -0.04 7.38 7.04 1vr3A1 PHE 165 HZ -0.91 0.03 -0.02 -0.04 7.32 6.37 1vr3A1 ASP 166 H 0.05 0.15 0.20 -0.55 8.40 8.25 1vr3A1 ASP 166 HA 0.03 0.11 0.47 -0.75 4.63 4.48 1vr3A1 ASP 166 HB2 0.04 0.00 0.15 -0.04 2.71 2.86 1vr3A1 ASP 166 HB3 0.03 0.00 0.04 -0.04 2.70 2.72 1vr3A1 ALA 167 H 0.04 0.05 -0.18 -0.55 8.40 7.76 1vr3A1 ALA 167 HA 0.01 0.09 0.33 -0.75 4.34 4.02 1vr3A1 ALA 167 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.33 1vr3A1 ARG 168 H 0.04 0.10 -0.37 -0.55 8.46 7.68 1vr3A1 ARG 168 HA 0.03 0.14 0.60 -0.75 4.34 4.35 1vr3A1 ARG 168 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 1vr3A1 ARG 168 HB3 0.04 0.10 0.07 -0.04 1.80 1.97 1vr3A1 ARG 168 HG2 0.04 -0.15 -0.03 -0.04 1.67 1.49 1vr3A1 ARG 168 HG3 0.05 0.03 -0.27 -0.04 1.67 1.44 1vr3A1 ARG 168 HD2 -0.00 0.07 0.14 -0.04 3.22 3.39 1vr3A1 ARG 168 HD3 -0.38 0.01 0.03 -0.04 3.22 2.84 1vr3A1 VAL 169 H 0.04 0.42 -0.05 -0.55 8.24 8.10 1vr3A1 VAL 169 HA 0.04 0.04 0.48 -0.75 4.13 3.93 1vr3A1 VAL 169 HB 0.03 -0.01 0.16 -0.04 2.12 2.26 1vr3A1 VAL 169 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1vr3A1 VAL 169 HG23 0.02 0.02 -0.03 -0.04 0.95 0.93 1vr3A1 GLN 170 H 0.05 0.57 -0.11 -0.55 8.47 8.43 1vr3A1 GLN 170 HA 0.05 -0.01 0.42 -0.75 4.36 4.06 1vr3A1 GLN 170 HB2 0.05 0.08 0.07 -0.04 2.15 2.31 1vr3A1 GLN 170 HB3 0.05 0.00 -0.02 -0.04 2.02 2.01 1vr3A1 GLN 170 HG2 0.03 0.00 0.01 -0.04 2.40 2.40 1vr3A1 GLN 170 HG3 0.03 0.15 0.06 -0.04 2.39 2.59 1vr3A1 GLN 170 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 1vr3A1 GLN 170 HE22 0.02 -0.01 -0.29 -0.04 7.69 7.36 1vr3A1 TYR 171 H 0.16 0.40 -0.30 -0.55 8.29 8.00 1vr3A1 TYR 171 HA 0.04 -0.02 0.38 -0.75 4.56 4.20 1vr3A1 TYR 171 HB2 -0.05 0.23 0.19 -0.04 3.06 3.39 1vr3A1 TYR 171 HB3 -0.03 0.09 0.21 -0.04 2.98 3.21 1vr3A1 TYR 171 HD2 -0.08 0.00 -0.01 -0.04 7.15 7.02 1vr3A1 TYR 171 HE2 0.01 0.05 0.01 -0.04 6.85 6.87 1vr3A1 SER 173 HA -0.03 -0.15 0.35 -0.75 4.49 3.91 1vr3A1 SER 173 HB2 0.00 -0.11 0.12 -0.04 3.95 3.92 1vr3A1 SER 173 HB3 0.03 0.16 0.19 -0.04 3.93 4.26 1vr3A1 PHE 174 H 0.11 0.64 -0.84 -0.55 8.34 7.70 1vr3A1 PHE 174 HA -0.06 -0.07 0.52 -0.75 4.62 4.25 1vr3A1 PHE 174 HB2 -0.03 -0.07 0.09 -0.04 3.15 3.10 1vr3A1 PHE 174 HB3 -0.16 0.24 0.20 -0.04 3.06 3.30 1vr3A1 PHE 174 HD2 -0.17 0.02 -0.06 -0.04 7.28 7.02 1vr3A1 PHE 174 HE2 0.00 -0.03 -0.25 -0.04 7.38 7.06 1vr3A1 PHE 174 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 1vr3A1 LEU 175 H -0.17 0.62 0.31 -0.55 8.37 8.58 1vr3A1 LEU 175 HA -0.39 0.11 0.45 -0.75 4.35 3.77 1vr3A1 LEU 175 HB2 -0.20 0.00 0.01 -0.04 1.64 1.41 1vr3A1 LEU 175 HB3 -0.16 -0.08 -0.01 -0.04 1.64 1.36 1vr3A1 LEU 175 HG -0.78 0.20 0.09 -0.04 1.64 1.11 1vr3A1 LEU 175 HD13 -0.10 -0.03 -0.02 -0.04 0.93 0.74 1vr3A1 LEU 175 HD23 -0.05 -0.01 0.07 -0.04 0.89 0.86 1vr3A1 GLU 176 H -0.13 0.19 -0.30 -0.55 8.60 7.81 1vr3A1 GLU 176 HA -0.10 0.00 0.44 -0.75 4.29 3.88 1vr3A1 GLU 176 HB2 -0.07 0.00 0.07 -0.04 2.09 2.05 1vr3A1 GLU 176 HB3 -0.06 0.00 0.11 -0.04 1.99 1.99 1vr3A1 GLU 176 HG2 -0.06 0.10 0.09 -0.04 2.34 2.43 1vr3A1 GLU 176 HG3 -0.04 0.00 0.05 -0.04 2.34 2.31 1vr3A1 GLY 177 H -0.24 0.41 -0.39 -0.55 8.43 7.66 1vr3A1 GLY 177 HA2 -0.12 -0.03 0.45 -0.51 4.01 3.80 1vr3A1 GLY 177 HA3 -0.18 -0.04 0.32 -0.51 4.01 3.60 1vr3A1 THR 178 H -0.31 0.39 -0.16 -0.55 8.28 7.65 1vr3A1 THR 178 HA -0.17 0.06 0.84 -0.75 4.39 4.36 1vr3A1 THR 178 HB -0.15 -0.22 0.22 -0.04 4.32 4.13 1vr3A1 THR 178 HG23 -0.62 0.04 0.01 -0.04 1.22 0.62 1vr3A1 ALA 179 H -0.07 0.06 0.09 -0.55 8.40 7.93 1vr3A1 ALA 179 HA -0.05 0.13 0.26 -0.75 4.34 3.93 1vr3A1 ALA 179 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42