============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 3 0.840 -6.291 45.368 -10.881 -99.200 -91.000 TYR 7 0.840 -15.280 33.297 -3.291 -99.200 -91.000 PHE 8 1.000 -19.194 29.900 -5.477 -99.200 -91.000 TYR 19 0.840 -10.596 42.594 5.039 -99.200 -91.000 PHE 21 1.000 -8.372 44.370 -6.268 -99.200 -91.000 TYR 23 0.840 -3.264 49.468 3.658 -99.200 -91.000 TYR 28 0.840 -12.623 45.089 -5.884 -99.200 -91.000 HIS 31 0.900 -19.906 38.609 -11.896 -99.200 -91.000 TRP 38 1.040 -19.188 26.838 -9.812 -99.200 -91.000 TRP6 38 1.020 -17.223 27.960 -10.517 -99.200 -91.000 PHE 47 1.000 -4.772 25.129 -13.558 -99.200 -91.000 HIS 61 0.900 -4.930 29.324 -11.234 -99.200 -91.000 TYR 69 0.840 -0.641 40.770 -10.078 -99.200 -91.000 HIS 86 0.900 10.074 36.191 9.537 -99.200 -91.000 PHE 97 1.000 -7.682 25.646 12.969 -99.200 -91.000 PHE 101 1.000 -12.566 24.825 11.180 -99.200 -91.000 TRP 103 1.040 -14.385 25.544 5.114 -99.200 -91.000 TRP6 103 1.020 -15.225 26.874 6.886 -99.200 -91.000 PHE 115 1.000 -17.443 23.729 10.623 -99.200 -91.000 TYR 121 0.840 -10.344 18.033 21.873 -99.200 -91.000 HIS 125 0.900 -3.835 22.061 21.283 -99.200 -91.000 TYR 133 0.840 5.346 35.037 14.465 -99.200 -91.000 TRP 139 1.040 0.988 46.934 12.841 -99.200 -91.000 TRP6 139 1.020 -1.344 47.106 12.430 -99.200 -91.000 TRP 147 1.040 0.060 39.629 2.013 -99.200 -91.000 TRP6 147 1.020 -0.815 37.517 1.386 -99.200 -91.000 PHE 150 1.000 -5.139 44.440 5.280 -99.200 -91.000 TYR 151 0.840 -5.850 34.163 4.743 -99.200 -91.000 TRP 152 1.040 -5.748 37.795 13.808 -99.200 -91.000 TRP6 152 1.020 -6.390 35.740 14.779 -99.200 -91.000 PHE 162 1.000 -19.152 28.223 11.442 -99.200 -91.000 HIS 170 0.900 -5.573 32.971 23.229 -99.200 -91.000 TRP 189 1.040 -14.463 45.113 2.175 -99.200 -91.000 TRP6 189 1.020 -15.861 45.124 0.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vcwA1 PRO 2 HA -0.14 -0.10 0.20 -0.51 4.44 3.89 2vcwA1 PRO 2 HB2 -0.95 0.00 -0.14 -0.04 2.28 1.15 2vcwA1 PRO 2 HB3 -0.35 -0.05 -0.05 -0.04 2.02 1.53 2vcwA1 PRO 2 HG2 -0.00 0.03 -0.02 -0.04 2.03 2.00 2vcwA1 PRO 2 HG3 -0.06 -0.01 0.01 -0.04 2.03 1.93 2vcwA1 PRO 2 HD2 0.08 0.03 0.05 -0.04 3.68 3.80 2vcwA1 PRO 2 HD3 0.01 -0.00 0.03 -0.04 3.65 3.65 2vcwA1 ASN 3 H -0.17 0.09 0.09 -0.55 8.53 7.99 2vcwA1 ASN 3 HA -0.07 0.21 0.80 -0.75 4.76 4.94 2vcwA1 ASN 3 HB2 -0.05 0.05 0.08 -0.04 2.88 2.92 2vcwA1 ASN 3 HB3 -0.07 -0.13 0.23 -0.04 2.79 2.78 2vcwA1 ASN 3 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.91 2vcwA1 ASN 3 HD22 -0.02 -0.06 -0.02 -0.04 7.74 7.59 2vcwA1 TYR 4 H 0.06 0.35 0.21 -0.55 8.29 8.36 2vcwA1 TYR 4 HA 0.05 0.33 1.00 -0.75 4.56 5.19 2vcwA1 TYR 4 HB2 -0.14 0.12 0.21 -0.04 3.06 3.22 2vcwA1 TYR 4 HB3 -0.03 -0.05 -0.08 -0.04 2.98 2.78 2vcwA1 TYR 4 HD2 0.09 0.14 -0.05 -0.04 7.15 7.29 2vcwA1 TYR 4 HE2 0.18 0.02 -0.08 -0.04 6.85 6.93 2vcwA1 LYS 5 H 0.18 0.65 0.35 -0.55 8.42 9.05 2vcwA1 LYS 5 HA 0.14 0.11 1.03 -0.75 4.32 4.85 2vcwA1 LYS 5 HB2 0.06 0.01 -0.07 -0.04 1.87 1.83 2vcwA1 LYS 5 HB3 0.09 -0.07 0.15 -0.04 1.79 1.92 2vcwA1 LYS 5 HG2 0.13 0.01 -0.30 -0.04 1.46 1.25 2vcwA1 LYS 5 HG3 0.09 0.03 0.02 -0.04 1.46 1.56 2vcwA1 LYS 5 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.59 2vcwA1 LYS 5 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 2vcwA1 LYS 5 HE2 0.04 -0.00 -0.11 -0.04 2.99 2.87 2vcwA1 LYS 5 HE3 -0.16 0.00 -0.07 -0.04 2.99 2.72 2vcwA1 LEU 6 H 0.24 0.64 0.30 -0.55 8.37 9.00 2vcwA1 LEU 6 HA 0.15 0.19 1.02 -0.75 4.35 4.96 2vcwA1 LEU 6 HB2 0.18 -0.03 -0.02 -0.04 1.64 1.73 2vcwA1 LEU 6 HB3 0.29 0.02 0.14 -0.04 1.64 2.05 2vcwA1 LEU 6 HG 0.11 0.02 -0.27 -0.04 1.64 1.46 2vcwA1 LEU 6 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 2vcwA1 LEU 6 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.77 2vcwA1 THR 7 H 0.12 0.62 0.39 -0.55 8.28 8.86 2vcwA1 THR 7 HA 0.10 0.42 1.12 -0.75 4.39 5.28 2vcwA1 THR 7 HB 0.12 -0.08 0.12 -0.04 4.32 4.44 2vcwA1 THR 7 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 2vcwA1 TYR 8 H -0.04 0.71 0.35 -0.55 8.29 8.76 2vcwA1 TYR 8 HA -0.39 -0.02 0.49 -0.75 4.56 3.88 2vcwA1 TYR 8 HB2 -0.07 0.02 -0.24 -0.04 3.06 2.72 2vcwA1 TYR 8 HB3 -0.04 0.18 -0.07 -0.04 2.98 3.01 2vcwA1 TYR 8 HD2 -0.11 0.17 -0.05 -0.04 7.15 7.12 2vcwA1 TYR 8 HE2 -0.03 0.11 -0.26 -0.04 6.85 6.63 2vcwA1 PHE 9 H -1.61 0.05 0.09 -0.55 8.34 6.31 2vcwA1 PHE 9 HA -0.31 0.22 0.62 -0.75 4.62 4.39 2vcwA1 PHE 9 HB2 -0.76 -0.03 -0.04 -0.04 3.15 2.28 2vcwA1 PHE 9 HB3 -0.34 0.01 0.05 -0.04 3.06 2.74 2vcwA1 PHE 9 HD2 -0.57 0.04 -0.07 -0.04 7.28 6.64 2vcwA1 PHE 9 HE2 -0.53 0.01 -0.08 -0.04 7.38 6.74 2vcwA1 PHE 9 HZ -1.30 0.04 -0.05 -0.04 7.32 5.98 2vcwA1 ASN 10 H 0.04 0.18 0.09 -0.55 8.53 8.30 2vcwA1 ASN 10 HA 0.07 0.17 0.63 -0.75 4.76 4.87 2vcwA1 ASN 10 HB2 0.02 0.02 0.03 -0.04 2.88 2.91 2vcwA1 ASN 10 HB3 0.01 -0.06 0.20 -0.04 2.79 2.89 2vcwA1 ASN 10 HD21 0.01 0.05 -0.04 -0.04 7.03 7.00 2vcwA1 ASN 10 HD22 0.00 -0.06 0.03 -0.04 7.74 7.67 2vcwA1 MET 11 H 0.16 0.62 -0.03 -0.55 8.47 8.67 2vcwA1 MET 11 HA 0.06 0.15 0.26 -0.75 4.52 4.22 2vcwA1 MET 11 HB2 0.02 -0.01 0.07 -0.04 2.15 2.18 2vcwA1 MET 11 HB3 -0.01 0.16 -0.22 -0.04 2.03 1.91 2vcwA1 MET 11 HG2 0.10 -0.01 -0.38 -0.04 2.63 2.30 2vcwA1 MET 11 HG3 0.21 -0.12 -0.43 -0.04 2.56 2.18 2vcwA1 MET 11 HE3 -0.09 0.00 -0.02 -0.04 2.10 1.96 2vcwA1 ARG 12 H 0.06 0.64 0.03 -0.55 8.46 8.63 2vcwA1 ARG 12 HA 0.15 0.11 0.52 -0.75 4.34 4.37 2vcwA1 ARG 12 HB2 0.01 -0.19 0.17 -0.04 1.90 1.84 2vcwA1 ARG 12 HB3 0.03 -0.01 0.04 -0.04 1.80 1.83 2vcwA1 ARG 12 HG2 0.13 0.03 -0.01 -0.04 1.67 1.77 2vcwA1 ARG 12 HG3 0.04 0.10 -0.00 -0.04 1.67 1.77 2vcwA1 ARG 12 HD2 0.07 -0.04 -0.02 -0.04 3.22 3.19 2vcwA1 ARG 12 HD3 0.02 0.11 -0.02 -0.04 3.22 3.28 2vcwA1 GLY 13 H -0.01 0.00 0.04 -0.55 8.43 7.92 2vcwA1 GLY 13 HA2 -0.11 0.09 0.30 -0.51 4.01 3.77 2vcwA1 GLY 13 HA3 0.18 0.01 0.25 -0.51 4.01 3.93 2vcwA1 ARG 14 H -0.01 0.16 0.17 -0.55 8.46 8.23 2vcwA1 ARG 14 HA -0.07 0.13 0.58 -0.75 4.34 4.23 2vcwA1 ARG 14 HB2 -0.13 0.08 0.18 -0.04 1.90 1.98 2vcwA1 ARG 14 HB3 -0.08 -0.06 0.20 -0.04 1.80 1.82 2vcwA1 ARG 14 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.61 2vcwA1 ARG 14 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 2vcwA1 ARG 14 HD2 0.04 0.06 0.02 -0.04 3.22 3.30 2vcwA1 ARG 14 HD3 0.06 0.06 0.08 -0.04 3.22 3.38 2vcwA1 ALA 15 H -0.67 0.34 -0.11 -0.55 8.40 7.41 2vcwA1 ALA 15 HA -0.33 0.12 0.82 -0.75 4.34 4.20 2vcwA1 ALA 15 HB3 -0.46 0.05 0.03 -0.04 1.41 0.99 2vcwA1 GLU 16 H -0.11 0.40 -0.27 -0.55 8.60 8.08 2vcwA1 GLU 16 HA 0.09 0.06 0.19 -0.75 4.29 3.87 2vcwA1 GLU 16 HB2 0.02 -0.02 -0.03 -0.04 2.09 2.02 2vcwA1 GLU 16 HB3 -0.10 0.02 -0.05 -0.04 1.99 1.81 2vcwA1 GLU 16 HG2 0.02 0.04 -0.05 -0.04 2.34 2.32 2vcwA1 GLU 16 HG3 -0.11 -0.05 -0.11 -0.04 2.34 2.03 2vcwA1 ILE 17 H -0.04 0.17 -0.35 -0.55 8.25 7.48 2vcwA1 ILE 17 HA -0.06 0.05 0.28 -0.75 4.18 3.70 2vcwA1 ILE 17 HB 0.31 0.02 -0.00 -0.04 1.89 2.17 2vcwA1 ILE 17 HG12 0.29 -0.00 -0.06 -0.04 1.49 1.68 2vcwA1 ILE 17 HG13 0.09 0.01 -0.19 -0.04 1.21 1.08 2vcwA1 ILE 17 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.77 2vcwA1 ILE 17 HD13 0.45 -0.00 -0.02 -0.04 0.88 1.26 2vcwA1 ILE 18 H -0.14 0.25 -0.29 -0.55 8.25 7.52 2vcwA1 ILE 18 HA -0.37 0.03 0.38 -0.75 4.18 3.46 2vcwA1 ILE 18 HB -0.19 0.19 0.09 -0.04 1.89 1.93 2vcwA1 ILE 18 HG12 -0.29 -0.02 -0.08 -0.04 1.49 1.05 2vcwA1 ILE 18 HG13 -0.20 -0.07 0.02 -0.04 1.21 0.93 2vcwA1 ILE 18 HG23 -0.44 0.00 -0.19 -0.04 0.93 0.27 2vcwA1 ILE 18 HD13 -0.16 -0.01 -0.04 -0.04 0.88 0.63 2vcwA1 ARG 19 H -0.13 0.39 -0.17 -0.55 8.46 8.00 2vcwA1 ARG 19 HA -0.31 0.03 0.35 -0.75 4.34 3.66 2vcwA1 ARG 19 HB2 -0.01 0.09 0.08 -0.04 1.90 2.01 2vcwA1 ARG 19 HB3 -0.75 0.01 -0.00 -0.04 1.80 1.02 2vcwA1 ARG 19 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.51 2vcwA1 ARG 19 HG3 -0.00 0.13 -0.16 -0.04 1.67 1.59 2vcwA1 ARG 19 HD2 0.42 -0.01 -0.10 -0.04 3.22 3.49 2vcwA1 ARG 19 HD3 0.35 0.02 -0.07 -0.04 3.22 3.48 2vcwA1 TYR 20 H 0.11 0.58 -0.16 -0.55 8.29 8.26 2vcwA1 TYR 20 HA -0.27 0.06 0.37 -0.75 4.56 3.97 2vcwA1 TYR 20 HB2 -0.02 0.11 0.09 -0.04 3.06 3.20 2vcwA1 TYR 20 HB3 -0.45 -0.07 -0.12 -0.04 2.98 2.29 2vcwA1 TYR 20 HD2 -0.34 -0.05 -0.06 -0.04 7.15 6.66 2vcwA1 TYR 20 HE2 0.15 0.01 -0.08 -0.04 6.85 6.89 2vcwA1 ILE 21 H -0.00 0.45 -0.23 -0.55 8.25 7.91 2vcwA1 ILE 21 HA 0.23 -0.04 0.41 -0.75 4.18 4.02 2vcwA1 ILE 21 HB -0.36 0.11 0.13 -0.04 1.89 1.72 2vcwA1 ILE 21 HG12 -0.03 -0.09 -0.03 -0.04 1.49 1.30 2vcwA1 ILE 21 HG13 0.17 0.07 0.05 -0.04 1.21 1.46 2vcwA1 ILE 21 HG23 -0.31 -0.00 -0.22 -0.04 0.93 0.36 2vcwA1 ILE 21 HD13 -0.39 -0.00 -0.08 -0.04 0.88 0.37 2vcwA1 PHE 22 H -0.28 0.61 -0.10 -0.55 8.34 8.02 2vcwA1 PHE 22 HA -0.18 0.02 0.39 -0.75 4.62 4.09 2vcwA1 PHE 22 HB2 -0.52 0.06 0.10 -0.04 3.15 2.75 2vcwA1 PHE 22 HB3 -0.14 0.15 -0.06 -0.04 3.06 2.97 2vcwA1 PHE 22 HD2 -0.85 -0.02 -0.14 -0.04 7.28 6.23 2vcwA1 PHE 22 HE2 -0.89 -0.03 -0.15 -0.04 7.38 6.26 2vcwA1 PHE 22 HZ -0.55 -0.06 -0.16 -0.04 7.32 6.51 2vcwA1 ALA 23 H -0.05 0.50 -0.22 -0.55 8.40 8.08 2vcwA1 ALA 23 HA 0.04 0.02 0.36 -0.75 4.34 4.01 2vcwA1 ALA 23 HB3 -0.09 0.04 0.07 -0.04 1.41 1.38 2vcwA1 TYR 24 H 0.18 0.62 -0.13 -0.55 8.29 8.41 2vcwA1 TYR 24 HA 0.06 -0.07 0.33 -0.75 4.56 4.12 2vcwA1 TYR 24 HB2 0.26 -0.01 0.07 -0.04 3.06 3.34 2vcwA1 TYR 24 HB3 0.23 0.07 0.10 -0.04 2.98 3.34 2vcwA1 TYR 24 HD2 0.14 0.02 -0.14 -0.04 7.15 7.14 2vcwA1 TYR 24 HE2 0.03 -0.04 -0.03 -0.04 6.85 6.76 2vcwA1 LEU 25 H 0.16 0.61 -0.19 -0.55 8.37 8.40 2vcwA1 LEU 25 HA 0.00 0.04 0.58 -0.75 4.35 4.22 2vcwA1 LEU 25 HB2 0.05 0.10 0.05 -0.04 1.64 1.80 2vcwA1 LEU 25 HB3 0.03 -0.03 0.11 -0.04 1.64 1.71 2vcwA1 LEU 25 HG 0.17 -0.04 -0.01 -0.04 1.64 1.72 2vcwA1 LEU 25 HD13 -0.09 -0.03 -0.05 -0.04 0.93 0.72 2vcwA1 LEU 25 HD23 0.10 -0.03 -0.01 -0.04 0.89 0.91 2vcwA1 ASP 26 H 0.02 0.33 -0.61 -0.55 8.40 7.60 2vcwA1 ASP 26 HA 0.03 0.03 0.28 -0.75 4.63 4.22 2vcwA1 ASP 26 HB2 -0.03 0.00 -0.08 -0.04 2.71 2.56 2vcwA1 ASP 26 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 2vcwA1 ILE 27 H 0.10 0.56 -0.08 -0.55 8.25 8.28 2vcwA1 ILE 27 HA 0.08 0.12 0.86 -0.75 4.18 4.49 2vcwA1 ILE 27 HB 0.30 -0.08 0.05 -0.04 1.89 2.12 2vcwA1 ILE 27 HG12 0.10 0.02 -0.07 -0.04 1.49 1.50 2vcwA1 ILE 27 HG13 0.08 0.10 -0.35 -0.04 1.21 0.99 2vcwA1 ILE 27 HG23 0.09 0.01 -0.13 -0.04 0.93 0.86 2vcwA1 ILE 27 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2vcwA1 GLN 28 H 0.05 0.14 0.13 -0.55 8.47 8.25 2vcwA1 GLN 28 HA -0.02 0.08 0.54 -0.75 4.36 4.20 2vcwA1 GLN 28 HB2 0.02 0.00 0.10 -0.04 2.15 2.23 2vcwA1 GLN 28 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.97 2vcwA1 GLN 28 HG2 0.02 0.05 0.05 -0.04 2.40 2.47 2vcwA1 GLN 28 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 2vcwA1 GLN 28 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 2vcwA1 GLN 28 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2vcwA1 TYR 29 H -0.25 0.28 0.23 -0.55 8.29 8.00 2vcwA1 TYR 29 HA -0.12 0.16 0.65 -0.75 4.56 4.48 2vcwA1 TYR 29 HB2 -0.43 -0.07 -0.11 -0.04 3.06 2.41 2vcwA1 TYR 29 HB3 -1.11 0.11 -0.34 -0.04 2.98 1.60 2vcwA1 TYR 29 HD2 -0.37 0.13 -0.29 -0.04 7.15 6.58 2vcwA1 TYR 29 HE2 -0.14 0.01 -0.12 -0.04 6.85 6.55 2vcwA1 GLU 30 H 0.05 0.59 0.37 -0.55 8.60 9.07 2vcwA1 GLU 30 HA -0.14 0.13 0.85 -0.75 4.29 4.37 2vcwA1 GLU 30 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 2vcwA1 GLU 30 HB3 0.04 -0.05 0.29 -0.04 1.99 2.23 2vcwA1 GLU 30 HG2 0.07 -0.04 -0.30 -0.04 2.34 2.03 2vcwA1 GLU 30 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.30 2vcwA1 ASP 31 H -0.15 0.23 0.10 -0.55 8.40 8.03 2vcwA1 ASP 31 HA 0.26 0.11 0.65 -0.75 4.63 4.89 2vcwA1 ASP 31 HB2 -0.13 0.03 0.03 -0.04 2.71 2.59 2vcwA1 ASP 31 HB3 0.07 0.01 0.20 -0.04 2.70 2.93 2vcwA1 HIS 32 H 0.23 0.56 0.09 -0.55 8.41 8.75 2vcwA1 HIS 32 HA 0.06 0.02 0.56 -0.75 4.63 4.51 2vcwA1 HIS 32 HB2 0.05 -0.06 -0.02 -0.04 3.26 3.19 2vcwA1 HIS 32 HB3 0.07 0.12 0.14 -0.04 3.20 3.49 2vcwA1 HIS 32 HD2 0.06 -0.03 -0.10 -0.04 6.97 6.85 2vcwA1 HIS 32 HE1 0.05 -0.02 -0.10 -0.04 7.75 7.64 2vcwA1 ARG 33 H 0.04 0.20 0.23 -0.55 8.46 8.38 2vcwA1 ARG 33 HA -0.10 0.36 0.85 -0.75 4.34 4.69 2vcwA1 ARG 33 HB2 0.04 -0.03 0.10 -0.04 1.90 1.96 2vcwA1 ARG 33 HB3 0.02 -0.07 -0.17 -0.04 1.80 1.54 2vcwA1 ARG 33 HG2 0.11 0.14 -0.18 -0.04 1.67 1.70 2vcwA1 ARG 33 HG3 0.11 0.04 -0.37 -0.04 1.67 1.40 2vcwA1 ARG 33 HD2 0.10 0.00 0.00 -0.04 3.22 3.28 2vcwA1 ARG 33 HD3 0.09 -0.09 -0.02 -0.04 3.22 3.16 2vcwA1 ILE 34 H -0.20 0.56 0.28 -0.55 8.25 8.35 2vcwA1 ILE 34 HA -0.07 0.16 0.85 -0.75 4.18 4.37 2vcwA1 ILE 34 HB 0.04 -0.02 -0.01 -0.04 1.89 1.85 2vcwA1 ILE 34 HG12 -0.33 0.13 -0.21 -0.04 1.49 1.04 2vcwA1 ILE 34 HG13 0.01 -0.08 -0.47 -0.04 1.21 0.63 2vcwA1 ILE 34 HG23 -0.28 0.03 -0.18 -0.04 0.93 0.47 2vcwA1 ILE 34 HD13 -0.08 -0.01 -0.25 -0.04 0.88 0.50 2vcwA1 GLU 35 H 0.06 0.14 0.17 -0.55 8.60 8.42 2vcwA1 GLU 35 HA 0.06 0.20 0.87 -0.75 4.29 4.66 2vcwA1 GLU 35 HB2 0.04 -0.05 0.14 -0.04 2.09 2.18 2vcwA1 GLU 35 HB3 0.03 0.13 0.08 -0.04 1.99 2.19 2vcwA1 GLU 35 HG2 0.07 -0.17 0.02 -0.04 2.34 2.22 2vcwA1 GLU 35 HG3 0.05 0.07 0.03 -0.04 2.34 2.45 2vcwA1 GLN 36 H 0.03 0.21 0.15 -0.55 8.47 8.31 2vcwA1 GLN 36 HA 0.21 0.08 0.30 -0.75 4.36 4.19 2vcwA1 GLN 36 HB2 0.03 0.00 0.12 -0.04 2.15 2.26 2vcwA1 GLN 36 HB3 0.08 0.06 0.06 -0.04 2.02 2.17 2vcwA1 GLN 36 HG2 -0.09 -0.03 0.14 -0.04 2.40 2.37 2vcwA1 GLN 36 HG3 -0.08 0.07 0.06 -0.04 2.39 2.40 2vcwA1 GLN 36 HE21 -1.29 0.01 -0.01 -0.04 6.97 5.65 2vcwA1 GLN 36 HE22 -0.49 0.01 0.03 -0.04 7.69 7.20 2vcwA1 ALA 37 H 0.08 0.07 -0.24 -0.55 8.40 7.77 2vcwA1 ALA 37 HA 0.09 0.10 0.40 -0.75 4.34 4.17 2vcwA1 ALA 37 HB3 0.06 0.02 0.05 -0.04 1.41 1.49 2vcwA1 ASP 38 H 0.14 0.40 -0.22 -0.55 8.40 8.18 2vcwA1 ASP 38 HA 0.10 0.15 0.66 -0.75 4.63 4.79 2vcwA1 ASP 38 HB2 0.14 0.03 0.06 -0.04 2.71 2.91 2vcwA1 ASP 38 HB3 0.13 0.01 0.12 -0.04 2.70 2.91 2vcwA1 TRP 39 H 0.33 0.42 -0.34 -0.55 7.97 7.83 2vcwA1 TRP 39 HA 0.04 0.01 0.38 -0.75 4.62 4.30 2vcwA1 TRP 39 HB2 0.21 -0.07 -0.03 -0.04 3.23 3.30 2vcwA1 TRP 39 HB3 0.12 0.25 0.16 -0.04 3.23 3.72 2vcwA1 TRP 39 HD1 0.14 0.02 -0.03 -0.04 7.22 7.31 2vcwA1 TRP 39 HE1 0.15 0.04 -0.03 -0.04 10.20 10.32 2vcwA1 TRP 39 HE3 -0.04 -0.01 -0.06 -0.04 7.59 7.45 2vcwA1 TRP 39 HZ2 0.08 0.21 0.02 -0.04 7.44 7.71 2vcwA1 TRP 39 HZ3 -0.05 0.02 -0.26 -0.04 7.13 6.80 2vcwA1 TRP 39 HH2 0.01 -0.03 -0.51 -0.04 7.19 6.62 2vcwA1 PRO 40 HA -0.38 0.06 0.38 -0.51 4.44 3.99 2vcwA1 PRO 40 HB2 -0.04 0.02 0.02 -0.04 2.28 2.24 2vcwA1 PRO 40 HB3 -0.08 0.04 0.05 -0.04 2.02 1.98 2vcwA1 PRO 40 HG2 0.03 0.06 0.06 -0.04 2.03 2.13 2vcwA1 PRO 40 HG3 -0.01 0.02 0.07 -0.04 2.03 2.08 2vcwA1 PRO 40 HD2 0.10 0.22 -0.08 -0.04 3.68 3.88 2vcwA1 PRO 40 HD3 0.22 0.21 0.17 -0.04 3.65 4.21 2vcwA1 GLU 41 H -0.03 0.16 -0.35 -0.55 8.60 7.83 2vcwA1 GLU 41 HA -0.08 0.08 0.43 -0.75 4.29 3.97 2vcwA1 GLU 41 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.06 2vcwA1 GLU 41 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 2vcwA1 GLU 41 HG2 0.00 0.03 -0.32 -0.04 2.34 2.00 2vcwA1 GLU 41 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.26 2vcwA1 ILE 42 H 0.00 0.34 -0.10 -0.55 8.25 7.94 2vcwA1 ILE 42 HA 0.02 0.04 0.42 -0.75 4.18 3.91 2vcwA1 ILE 42 HB 0.30 0.05 0.14 -0.04 1.89 2.33 2vcwA1 ILE 42 HG12 0.14 -0.03 -0.01 -0.04 1.49 1.55 2vcwA1 ILE 42 HG13 0.13 0.07 0.06 -0.04 1.21 1.42 2vcwA1 ILE 42 HG23 0.28 -0.02 -0.20 -0.04 0.93 0.94 2vcwA1 ILE 42 HD13 0.23 -0.03 -0.10 -0.04 0.88 0.94 2vcwA1 LYS 43 H -0.63 0.80 -0.08 -0.55 8.42 7.96 2vcwA1 LYS 43 HA -0.61 -0.07 0.23 -0.75 4.32 3.12 2vcwA1 LYS 43 HB2 -2.74 -0.06 -0.01 -0.04 1.87 -0.98 2vcwA1 LYS 43 HB3 -0.86 0.11 0.07 -0.04 1.79 1.07 2vcwA1 LYS 43 HG2 -0.37 0.02 -0.19 -0.04 1.46 0.88 2vcwA1 LYS 43 HG3 -0.47 0.09 0.05 -0.04 1.46 1.08 2vcwA1 LYS 43 HD2 -0.72 -0.07 -0.04 -0.04 1.69 0.83 2vcwA1 LYS 43 HD3 -0.45 -0.02 -0.04 -0.04 1.68 1.12 2vcwA1 LYS 43 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 2vcwA1 LYS 43 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2vcwA1 SER 44 H -0.25 0.39 -0.31 -0.55 8.46 7.74 2vcwA1 SER 44 HA -0.14 0.03 0.35 -0.75 4.49 3.98 2vcwA1 SER 44 HB2 -0.09 -0.07 0.09 -0.04 3.95 3.84 2vcwA1 SER 44 HB3 -0.13 0.01 0.11 -0.04 3.93 3.88 2vcwA1 THR 45 H -0.10 0.53 -0.40 -0.55 8.28 7.76 2vcwA1 THR 45 HA -0.05 0.10 0.69 -0.75 4.39 4.38 2vcwA1 THR 45 HB -0.01 -0.09 0.10 -0.04 4.32 4.28 2vcwA1 THR 45 HG23 -0.03 0.03 0.00 -0.04 1.22 1.19 2vcwA1 LEU 46 H -0.07 0.42 -0.21 -0.55 8.37 7.96 2vcwA1 LEU 46 HA -0.01 0.16 0.66 -0.75 4.35 4.41 2vcwA1 LEU 46 HB2 0.01 0.04 0.17 -0.04 1.64 1.83 2vcwA1 LEU 46 HB3 0.07 -0.14 0.03 -0.04 1.64 1.57 2vcwA1 LEU 46 HG 0.03 0.25 -0.09 -0.04 1.64 1.79 2vcwA1 LEU 46 HD13 0.28 -0.00 -0.22 -0.04 0.93 0.94 2vcwA1 LEU 46 HD23 0.08 -0.00 -0.17 -0.04 0.89 0.76 2vcwA1 PRO 47 HA -0.26 0.11 0.41 -0.51 4.44 4.19 2vcwA1 PRO 47 HB2 -0.20 -0.06 0.07 -0.04 2.28 2.05 2vcwA1 PRO 47 HB3 -0.35 0.03 0.09 -0.04 2.02 1.75 2vcwA1 PRO 47 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 2vcwA1 PRO 47 HG3 -0.09 0.08 0.12 -0.04 2.03 2.10 2vcwA1 PRO 47 HD2 -0.02 0.01 0.22 -0.04 3.68 3.85 2vcwA1 PRO 47 HD3 -0.04 0.40 0.34 -0.04 3.65 4.31 2vcwA1 PHE 48 H 0.01 0.02 -0.21 -0.55 8.34 7.60 2vcwA1 PHE 48 HA -0.03 0.29 0.93 -0.75 4.62 5.06 2vcwA1 PHE 48 HB2 -0.17 -0.06 0.02 -0.04 3.15 2.90 2vcwA1 PHE 48 HB3 0.01 0.00 0.11 -0.04 3.06 3.15 2vcwA1 PHE 48 HD2 -0.32 -0.01 -0.03 -0.04 7.28 6.88 2vcwA1 PHE 48 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.26 2vcwA1 PHE 48 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.25 2vcwA1 GLY 49 H 0.04 0.10 -0.27 -0.55 8.43 7.75 2vcwA1 GLY 49 HA2 0.01 0.16 0.33 -0.51 4.01 4.00 2vcwA1 GLY 49 HA3 0.04 0.06 0.24 -0.51 4.01 3.85 2vcwA1 LYS 50 H 0.25 0.04 -0.29 -0.55 8.42 7.86 2vcwA1 LYS 50 HA 0.48 0.20 0.92 -0.75 4.32 5.16 2vcwA1 LYS 50 HB2 0.22 -0.08 -0.07 -0.04 1.87 1.91 2vcwA1 LYS 50 HB3 0.19 0.02 0.04 -0.04 1.79 2.00 2vcwA1 LYS 50 HG2 0.25 0.01 0.00 -0.04 1.46 1.69 2vcwA1 LYS 50 HG3 0.23 0.18 -0.37 -0.04 1.46 1.46 2vcwA1 LYS 50 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.74 2vcwA1 LYS 50 HD3 0.16 -0.05 -0.01 -0.04 1.68 1.74 2vcwA1 LYS 50 HE2 0.13 -0.05 -0.01 -0.04 2.99 3.03 2vcwA1 LYS 50 HE3 0.16 -0.02 -0.01 -0.04 2.99 3.08 2vcwA1 ILE 51 H 0.05 0.19 0.15 -0.55 8.25 8.08 2vcwA1 ILE 51 HA 0.10 0.25 0.67 -0.75 4.18 4.45 2vcwA1 ILE 51 HB -0.06 0.07 0.10 -0.04 1.89 1.96 2vcwA1 ILE 51 HG12 -1.09 0.01 -0.05 -0.04 1.49 0.31 2vcwA1 ILE 51 HG13 -0.69 -0.03 -0.05 -0.04 1.21 0.40 2vcwA1 ILE 51 HG23 0.07 -0.00 -0.23 -0.04 0.93 0.73 2vcwA1 ILE 51 HD13 -1.81 -0.03 -0.17 -0.04 0.88 -1.16 2vcwA1 PRO 52 HA 0.08 0.25 0.52 -0.51 4.44 4.78 2vcwA1 PRO 52 HB2 -0.06 0.08 -0.08 -0.04 2.28 2.18 2vcwA1 PRO 52 HB3 -0.19 0.02 0.07 -0.04 2.02 1.88 2vcwA1 PRO 52 HG2 -0.11 -0.08 -0.03 -0.04 2.03 1.77 2vcwA1 PRO 52 HG3 -0.33 0.09 -0.16 -0.04 2.03 1.59 2vcwA1 PRO 52 HD2 -0.03 -0.02 0.10 -0.04 3.68 3.69 2vcwA1 PRO 52 HD3 -0.21 0.02 0.33 -0.04 3.65 3.74 2vcwA1 ILE 53 H 0.07 0.46 0.38 -0.55 8.25 8.62 2vcwA1 ILE 53 HA 0.09 0.19 0.84 -0.75 4.18 4.54 2vcwA1 ILE 53 HB 0.11 0.10 0.11 -0.04 1.89 2.17 2vcwA1 ILE 53 HG12 0.12 -0.04 0.04 -0.04 1.49 1.57 2vcwA1 ILE 53 HG13 0.11 -0.05 -0.14 -0.04 1.21 1.08 2vcwA1 ILE 53 HG23 0.15 -0.02 -0.01 -0.04 0.93 1.01 2vcwA1 ILE 53 HD13 0.11 0.00 -0.11 -0.04 0.88 0.85 2vcwA1 LEU 54 H 0.07 0.66 0.28 -0.55 8.37 8.82 2vcwA1 LEU 54 HA 0.12 0.28 1.05 -0.75 4.35 5.04 2vcwA1 LEU 54 HB2 0.06 -0.04 -0.13 -0.04 1.64 1.48 2vcwA1 LEU 54 HB3 0.06 -0.05 0.03 -0.04 1.64 1.64 2vcwA1 LEU 54 HG 0.27 0.04 -0.40 -0.04 1.64 1.51 2vcwA1 LEU 54 HD13 0.29 0.03 -0.26 -0.04 0.93 0.94 2vcwA1 LEU 54 HD23 0.16 -0.00 -0.15 -0.04 0.89 0.85 2vcwA1 GLU 55 H 0.13 0.75 0.33 -0.55 8.60 9.26 2vcwA1 GLU 55 HA 0.07 0.28 0.82 -0.75 4.29 4.70 2vcwA1 GLU 55 HB2 0.07 -0.04 0.16 -0.04 2.09 2.24 2vcwA1 GLU 55 HB3 0.05 -0.07 -0.09 -0.04 1.99 1.84 2vcwA1 GLU 55 HG2 0.06 0.02 -0.18 -0.04 2.34 2.21 2vcwA1 GLU 55 HG3 0.09 -0.01 -0.14 -0.04 2.34 2.24 2vcwA1 VAL 56 H 0.04 0.86 0.22 -0.55 8.24 8.82 2vcwA1 VAL 56 HA -0.04 0.22 0.89 -0.75 4.13 4.45 2vcwA1 VAL 56 HB 0.03 0.03 0.15 -0.04 2.12 2.28 2vcwA1 VAL 56 HG13 -0.08 0.00 -0.15 -0.04 0.97 0.70 2vcwA1 VAL 56 HG23 0.31 0.02 -0.22 -0.04 0.95 1.01 2vcwA1 ASP 57 H -0.10 0.76 0.21 -0.55 8.40 8.71 2vcwA1 ASP 57 HA -0.05 0.01 0.39 -0.75 4.63 4.22 2vcwA1 ASP 57 HB2 -0.04 0.18 -0.01 -0.04 2.71 2.79 2vcwA1 ASP 57 HB3 -0.04 0.02 0.26 -0.04 2.70 2.90 2vcwA1 GLY 58 H -0.01 0.08 -0.34 -0.55 8.43 7.62 2vcwA1 GLY 58 HA2 0.01 -0.02 0.21 -0.51 4.01 3.70 2vcwA1 GLY 58 HA3 -0.00 0.13 0.40 -0.51 4.01 4.02 2vcwA1 LEU 59 H 0.00 0.47 -0.48 -0.55 8.37 7.81 2vcwA1 LEU 59 HA 0.01 0.12 0.82 -0.75 4.35 4.55 2vcwA1 LEU 59 HB2 -0.00 0.09 0.14 -0.04 1.64 1.82 2vcwA1 LEU 59 HB3 -0.00 -0.00 0.00 -0.04 1.64 1.60 2vcwA1 LEU 59 HG -0.00 0.07 -0.11 -0.04 1.64 1.55 2vcwA1 LEU 59 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2vcwA1 LEU 59 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2vcwA1 THR 60 H 0.02 0.17 0.16 -0.55 8.28 8.08 2vcwA1 THR 60 HA 0.05 0.17 0.81 -0.75 4.39 4.66 2vcwA1 THR 60 HB 0.04 -0.00 0.13 -0.04 4.32 4.45 2vcwA1 THR 60 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.07 2vcwA1 LEU 61 H 0.05 0.87 0.47 -0.55 8.37 9.21 2vcwA1 LEU 61 HA 0.04 0.14 0.89 -0.75 4.35 4.67 2vcwA1 LEU 61 HB2 -0.04 -0.06 0.11 -0.04 1.64 1.60 2vcwA1 LEU 61 HB3 -0.13 0.01 0.08 -0.04 1.64 1.56 2vcwA1 LEU 61 HG -0.07 0.08 -0.07 -0.04 1.64 1.54 2vcwA1 LEU 61 HD13 -0.45 -0.01 -0.07 -0.04 0.93 0.36 2vcwA1 LEU 61 HD23 -0.18 0.02 -0.12 -0.04 0.89 0.57 2vcwA1 HIS 62 H 0.04 0.22 0.19 -0.55 8.41 8.32 2vcwA1 HIS 62 HA 0.01 0.22 0.83 -0.75 4.63 4.93 2vcwA1 HIS 62 HB2 0.06 0.01 0.14 -0.04 3.26 3.44 2vcwA1 HIS 62 HB3 0.08 0.03 -0.12 -0.04 3.20 3.15 2vcwA1 HIS 62 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 2vcwA1 HIS 62 HE1 -0.78 0.02 -0.05 -0.04 7.75 6.89 2vcwA1 GLN 63 H 0.04 0.26 0.08 -0.55 8.47 8.29 2vcwA1 GLN 63 HA -0.07 0.02 0.40 -0.75 4.36 3.96 2vcwA1 GLN 63 HB2 -0.41 0.27 0.13 -0.04 2.15 2.10 2vcwA1 GLN 63 HB3 -0.18 -0.17 0.12 -0.04 2.02 1.75 2vcwA1 GLN 63 HG2 -0.27 0.01 -0.08 -0.04 2.40 2.01 2vcwA1 GLN 63 HG3 -0.29 0.05 -0.03 -0.04 2.39 2.08 2vcwA1 GLN 63 HE21 0.01 0.03 0.00 -0.04 6.97 6.97 2vcwA1 GLN 63 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 2vcwA1 SER 64 H -0.06 0.20 0.11 -0.55 8.46 8.17 2vcwA1 SER 64 HA -0.12 0.10 0.21 -0.75 4.49 3.93 2vcwA1 SER 64 HB2 -0.12 0.17 0.15 -0.04 3.95 4.10 2vcwA1 SER 64 HB3 -0.11 0.03 0.15 -0.04 3.93 3.96 2vcwA1 LEU 65 H -0.07 0.11 -0.13 -0.55 8.37 7.73 2vcwA1 LEU 65 HA -0.09 0.10 0.51 -0.75 4.35 4.12 2vcwA1 LEU 65 HB2 -0.01 0.02 0.01 -0.04 1.64 1.63 2vcwA1 LEU 65 HB3 0.14 0.04 0.01 -0.04 1.64 1.79 2vcwA1 LEU 65 HG -0.04 -0.06 0.01 -0.04 1.64 1.51 2vcwA1 LEU 65 HD13 -0.05 0.02 -0.05 -0.04 0.93 0.81 2vcwA1 LEU 65 HD23 -0.22 0.01 -0.09 -0.04 0.89 0.55 2vcwA1 ALA 66 H -0.11 0.09 -0.21 -0.55 8.40 7.63 2vcwA1 ALA 66 HA -0.09 0.05 0.49 -0.75 4.34 4.05 2vcwA1 ALA 66 HB3 -0.15 0.08 0.13 -0.04 1.41 1.43 2vcwA1 ILE 67 H -0.16 0.53 -0.22 -0.55 8.25 7.86 2vcwA1 ILE 67 HA -0.09 0.05 0.37 -0.75 4.18 3.76 2vcwA1 ILE 67 HB -0.16 0.07 -0.03 -0.04 1.89 1.73 2vcwA1 ILE 67 HG12 -0.11 -0.04 -0.16 -0.04 1.49 1.15 2vcwA1 ILE 67 HG13 -0.13 0.23 -0.21 -0.04 1.21 1.06 2vcwA1 ILE 67 HG23 -0.13 -0.01 -0.22 -0.04 0.93 0.53 2vcwA1 ILE 67 HD13 -0.04 -0.03 -0.52 -0.04 0.88 0.24 2vcwA1 ALA 68 H -0.30 0.50 -0.12 -0.55 8.40 7.93 2vcwA1 ALA 68 HA -0.53 0.03 0.31 -0.75 4.34 3.39 2vcwA1 ALA 68 HB3 -0.70 0.00 0.03 -0.04 1.41 0.70 2vcwA1 ARG 69 H -0.52 0.53 -0.28 -0.55 8.46 7.64 2vcwA1 ARG 69 HA -0.74 -0.02 0.33 -0.75 4.34 3.15 2vcwA1 ARG 69 HB2 -0.08 -0.00 0.10 -0.04 1.90 1.87 2vcwA1 ARG 69 HB3 -0.13 0.11 0.14 -0.04 1.80 1.88 2vcwA1 ARG 69 HG2 -0.05 0.02 -0.19 -0.04 1.67 1.41 2vcwA1 ARG 69 HG3 0.03 -0.04 0.01 -0.04 1.67 1.63 2vcwA1 ARG 69 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2vcwA1 ARG 69 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 2vcwA1 TYR 70 H -0.10 0.52 -0.15 -0.55 8.29 8.02 2vcwA1 TYR 70 HA -0.14 -0.03 0.41 -0.75 4.56 4.06 2vcwA1 TYR 70 HB2 -0.12 -0.03 0.11 -0.04 3.06 2.98 2vcwA1 TYR 70 HB3 -0.18 0.10 0.20 -0.04 2.98 3.06 2vcwA1 TYR 70 HD2 -0.09 0.00 -0.04 -0.04 7.15 6.98 2vcwA1 TYR 70 HE2 0.07 -0.02 -0.08 -0.04 6.85 6.78 2vcwA1 LEU 71 H -0.30 0.51 -0.28 -0.55 8.37 7.76 2vcwA1 LEU 71 HA -0.50 0.07 0.43 -0.75 4.35 3.60 2vcwA1 LEU 71 HB2 -0.50 0.06 0.04 -0.04 1.64 1.20 2vcwA1 LEU 71 HB3 -0.49 -0.03 -0.04 -0.04 1.64 1.04 2vcwA1 LEU 71 HG -0.22 0.12 -0.05 -0.04 1.64 1.45 2vcwA1 LEU 71 HD13 -0.99 -0.04 -0.13 -0.04 0.93 -0.27 2vcwA1 LEU 71 HD23 -0.35 -0.01 -0.10 -0.04 0.89 0.39 2vcwA1 THR 72 H -0.45 0.37 -0.25 -0.55 8.28 7.40 2vcwA1 THR 72 HA -0.23 0.12 0.63 -0.75 4.39 4.15 2vcwA1 THR 72 HB -0.20 -0.24 -0.10 -0.04 4.32 3.74 2vcwA1 THR 72 HG23 -0.59 0.04 -0.09 -0.04 1.22 0.54 2vcwA1 LYS 73 H -0.25 0.34 -0.35 -0.55 8.42 7.60 2vcwA1 LYS 73 HA -0.09 -0.10 0.37 -0.75 4.32 3.75 2vcwA1 LYS 73 HB2 -0.12 0.06 0.12 -0.04 1.87 1.89 2vcwA1 LYS 73 HB3 -0.17 0.11 0.08 -0.04 1.79 1.77 2vcwA1 LYS 73 HG2 -0.06 0.01 -0.14 -0.04 1.46 1.23 2vcwA1 LYS 73 HG3 -0.04 -0.08 0.04 -0.04 1.46 1.33 2vcwA1 LYS 73 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.60 2vcwA1 LYS 73 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.63 2vcwA1 LYS 73 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2vcwA1 LYS 73 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2vcwA1 ASN 74 H -0.05 0.07 0.20 -0.55 8.53 8.20 2vcwA1 ASN 74 HA -0.03 -0.04 0.34 -0.75 4.76 4.28 2vcwA1 ASN 74 HB2 -0.06 0.29 0.03 -0.04 2.88 3.10 2vcwA1 ASN 74 HB3 -0.03 -0.04 0.20 -0.04 2.79 2.87 2vcwA1 ASN 74 HD21 -0.03 -0.04 -0.06 -0.04 7.03 6.86 2vcwA1 ASN 74 HD22 -0.04 0.08 -0.09 -0.04 7.74 7.64 2vcwA1 THR 75 H -0.06 0.42 -0.19 -0.55 8.28 7.91 2vcwA1 THR 75 HA -0.02 0.20 0.86 -0.75 4.39 4.68 2vcwA1 THR 75 HB -0.00 -0.07 0.14 -0.04 4.32 4.34 2vcwA1 THR 75 HG23 -0.07 0.10 -0.24 -0.04 1.22 0.96 2vcwA1 ASP 76 H 0.00 0.22 0.14 -0.55 8.40 8.21 2vcwA1 ASP 76 HA -0.03 0.14 0.45 -0.75 4.63 4.44 2vcwA1 ASP 76 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 2vcwA1 ASP 76 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 2vcwA1 LEU 77 H -0.05 0.12 -0.25 -0.55 8.37 7.64 2vcwA1 LEU 77 HA -0.25 0.19 0.40 -0.75 4.35 3.95 2vcwA1 LEU 77 HB2 -0.14 0.04 0.04 -0.04 1.64 1.54 2vcwA1 LEU 77 HB3 -0.14 0.09 -0.05 -0.04 1.64 1.50 2vcwA1 LEU 77 HG -0.38 -0.18 -0.08 -0.04 1.64 0.96 2vcwA1 LEU 77 HD13 -1.11 0.03 -0.24 -0.04 0.93 -0.43 2vcwA1 LEU 77 HD23 -0.15 0.04 -0.08 -0.04 0.89 0.66 2vcwA1 ALA 78 H -0.02 0.36 -0.51 -0.55 8.40 7.69 2vcwA1 ALA 78 HA 0.28 -0.01 0.45 -0.75 4.34 4.30 2vcwA1 ALA 78 HB3 0.01 0.08 -0.01 -0.04 1.41 1.45 2vcwA1 GLY 79 H -0.01 0.32 -0.39 -0.55 8.43 7.80 2vcwA1 GLY 79 HA2 -0.02 0.01 0.24 -0.51 4.01 3.73 2vcwA1 GLY 79 HA3 0.00 0.08 0.49 -0.51 4.01 4.08 2vcwA1 ASN 80 H -0.00 0.06 0.09 -0.55 8.53 8.14 2vcwA1 ASN 80 HA -0.01 0.21 0.49 -0.75 4.76 4.70 2vcwA1 ASN 80 HB2 0.01 -0.08 0.12 -0.04 2.88 2.88 2vcwA1 ASN 80 HB3 0.00 0.05 0.09 -0.04 2.79 2.89 2vcwA1 ASN 80 HD21 -0.02 0.06 0.01 -0.04 7.03 7.03 2vcwA1 ASN 80 HD22 0.00 -0.10 0.06 -0.04 7.74 7.66 2vcwA1 THR 81 H 0.00 -0.01 -0.04 -0.55 8.28 7.68 2vcwA1 THR 81 HA -0.00 0.33 0.81 -0.75 4.39 4.78 2vcwA1 THR 81 HB -0.00 -0.01 0.17 -0.04 4.32 4.43 2vcwA1 THR 81 HG23 0.01 0.05 -0.12 -0.04 1.22 1.12 2vcwA1 GLU 82 H -0.01 0.24 0.14 -0.55 8.60 8.42 2vcwA1 GLU 82 HA -0.02 0.17 0.41 -0.75 4.29 4.09 2vcwA1 GLU 82 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.11 2vcwA1 GLU 82 HB3 -0.03 0.06 0.03 -0.04 1.99 2.01 2vcwA1 GLU 82 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2vcwA1 GLU 82 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2vcwA1 MET 83 H -0.04 0.08 -0.11 -0.55 8.47 7.85 2vcwA1 MET 83 HA -0.15 0.17 0.51 -0.75 4.52 4.29 2vcwA1 MET 83 HB2 -0.04 0.05 0.09 -0.04 2.15 2.21 2vcwA1 MET 83 HB3 -0.02 -0.05 0.06 -0.04 2.03 1.98 2vcwA1 MET 83 HG2 0.02 0.06 -0.01 -0.04 2.63 2.66 2vcwA1 MET 83 HG3 -0.16 -0.01 -0.17 -0.04 2.56 2.18 2vcwA1 MET 83 HE3 -0.02 0.01 0.00 -0.04 2.10 2.05 2vcwA1 GLU 84 H -0.02 0.02 -0.22 -0.55 8.60 7.84 2vcwA1 GLU 84 HA 0.16 0.11 0.49 -0.75 4.29 4.29 2vcwA1 GLU 84 HB2 0.02 -0.18 0.11 -0.04 2.09 1.99 2vcwA1 GLU 84 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 2vcwA1 GLU 84 HG2 0.15 0.09 0.04 -0.04 2.34 2.57 2vcwA1 GLU 84 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 2vcwA1 GLN 85 H -0.03 0.51 -0.22 -0.55 8.47 8.19 2vcwA1 GLN 85 HA 0.00 0.25 0.58 -0.75 4.36 4.44 2vcwA1 GLN 85 HB2 -0.02 0.03 0.14 -0.04 2.15 2.26 2vcwA1 GLN 85 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2vcwA1 GLN 85 HG2 0.04 0.17 -0.22 -0.04 2.40 2.35 2vcwA1 GLN 85 HG3 0.00 -0.06 -0.20 -0.04 2.39 2.10 2vcwA1 GLN 85 HE21 -0.01 -0.07 -0.19 -0.04 6.97 6.66 2vcwA1 GLN 85 HE22 -0.00 0.37 -0.28 -0.04 7.69 7.74 2vcwA1 CYS 86 H -0.13 0.33 -0.37 -0.55 8.50 7.78 2vcwA1 CYS 86 HA -0.07 0.03 0.46 -0.75 4.58 4.25 2vcwA1 CYS 86 HB2 -0.12 0.04 0.16 -0.04 2.97 3.01 2vcwA1 CYS 86 HB3 -0.31 0.15 0.21 -0.04 2.97 2.97 2vcwA1 HIS 87 H -0.30 0.42 -0.05 -0.55 8.41 7.93 2vcwA1 HIS 87 HA -0.02 0.03 0.41 -0.75 4.63 4.29 2vcwA1 HIS 87 HB2 0.02 0.06 0.14 -0.04 3.26 3.45 2vcwA1 HIS 87 HB3 0.10 0.02 0.03 -0.04 3.20 3.30 2vcwA1 HIS 87 HD2 0.02 -0.14 -0.02 -0.04 6.97 6.79 2vcwA1 HIS 87 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 2vcwA1 VAL 88 H 0.00 0.63 -0.13 -0.55 8.24 8.20 2vcwA1 VAL 88 HA -0.17 -0.07 0.45 -0.75 4.13 3.59 2vcwA1 VAL 88 HB -0.09 0.22 0.25 -0.04 2.12 2.46 2vcwA1 VAL 88 HG13 -0.58 -0.04 -0.10 -0.04 0.97 0.21 2vcwA1 VAL 88 HG23 -0.07 0.04 -0.03 -0.04 0.95 0.84 2vcwA1 ASP 89 H -0.09 0.69 -0.04 -0.55 8.40 8.40 2vcwA1 ASP 89 HA -0.20 -0.04 0.39 -0.75 4.63 4.02 2vcwA1 ASP 89 HB2 -0.04 0.16 0.19 -0.04 2.71 2.99 2vcwA1 ASP 89 HB3 -0.02 -0.07 0.00 -0.04 2.70 2.58 2vcwA1 ALA 90 H -0.07 0.52 -0.28 -0.55 8.40 8.01 2vcwA1 ALA 90 HA -0.05 0.00 0.41 -0.75 4.34 3.94 2vcwA1 ALA 90 HB3 -0.04 0.02 0.09 -0.04 1.41 1.45 2vcwA1 ILE 91 H -0.13 0.64 -0.02 -0.55 8.25 8.19 2vcwA1 ILE 91 HA -0.16 0.03 0.49 -0.75 4.18 3.79 2vcwA1 ILE 91 HB -0.15 0.04 0.17 -0.04 1.89 1.91 2vcwA1 ILE 91 HG12 -0.25 0.15 0.08 -0.04 1.49 1.43 2vcwA1 ILE 91 HG13 -0.17 -0.03 -0.04 -0.04 1.21 0.93 2vcwA1 ILE 91 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 2vcwA1 ILE 91 HD13 -0.69 -0.00 -0.01 -0.04 0.88 0.13 2vcwA1 VAL 92 H -0.25 0.64 -0.11 -0.55 8.24 7.97 2vcwA1 VAL 92 HA -0.01 -0.01 0.41 -0.75 4.13 3.77 2vcwA1 VAL 92 HB -0.46 0.14 0.14 -0.04 2.12 1.89 2vcwA1 VAL 92 HG13 -0.48 -0.02 -0.11 -0.04 0.97 0.32 2vcwA1 VAL 92 HG23 -1.13 0.02 -0.02 -0.04 0.95 -0.23 2vcwA1 ASP 93 H -0.09 0.65 -0.13 -0.55 8.40 8.28 2vcwA1 ASP 93 HA 0.02 -0.04 0.42 -0.75 4.63 4.28 2vcwA1 ASP 93 HB2 -0.03 0.13 0.17 -0.04 2.71 2.95 2vcwA1 ASP 93 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 2vcwA1 THR 94 H -0.01 0.57 -0.16 -0.55 8.28 8.12 2vcwA1 THR 94 HA 0.04 0.00 0.44 -0.75 4.39 4.12 2vcwA1 THR 94 HB -0.04 0.10 0.19 -0.04 4.32 4.53 2vcwA1 THR 94 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 2vcwA1 LEU 95 H 0.10 0.58 -0.10 -0.55 8.37 8.41 2vcwA1 LEU 95 HA 0.21 0.03 0.46 -0.75 4.35 4.29 2vcwA1 LEU 95 HB2 0.32 0.12 0.16 -0.04 1.64 2.20 2vcwA1 LEU 95 HB3 0.12 -0.06 -0.01 -0.04 1.64 1.65 2vcwA1 LEU 95 HG 0.13 0.10 0.05 -0.04 1.64 1.88 2vcwA1 LEU 95 HD13 0.25 -0.02 -0.17 -0.04 0.93 0.95 2vcwA1 LEU 95 HD23 0.33 -0.01 -0.01 -0.04 0.89 1.16 2vcwA1 ASP 96 H 0.23 0.57 -0.11 -0.55 8.40 8.54 2vcwA1 ASP 96 HA 0.26 -0.02 0.34 -0.75 4.63 4.45 2vcwA1 ASP 96 HB2 0.23 0.08 0.11 -0.04 2.71 3.08 2vcwA1 ASP 96 HB3 0.12 0.08 0.10 -0.04 2.70 2.96 2vcwA1 ASP 97 H 0.13 0.71 -0.08 -0.55 8.40 8.61 2vcwA1 ASP 97 HA 0.10 -0.01 0.41 -0.75 4.63 4.37 2vcwA1 ASP 97 HB2 0.11 0.13 0.16 -0.04 2.71 3.08 2vcwA1 ASP 97 HB3 0.09 -0.05 -0.02 -0.04 2.70 2.68 2vcwA1 PHE 98 H 0.27 0.47 -0.20 -0.55 8.34 8.33 2vcwA1 PHE 98 HA 0.06 0.03 0.45 -0.75 4.62 4.41 2vcwA1 PHE 98 HB2 0.08 0.01 0.11 -0.04 3.15 3.30 2vcwA1 PHE 98 HB3 0.12 0.08 0.15 -0.04 3.06 3.37 2vcwA1 PHE 98 HD2 0.10 0.01 -0.03 -0.04 7.28 7.31 2vcwA1 PHE 98 HE2 0.08 -0.03 -0.05 -0.04 7.38 7.35 2vcwA1 PHE 98 HZ 0.13 0.03 -0.09 -0.04 7.32 7.35 2vcwA1 MET 99 H 0.20 0.58 -0.04 -0.55 8.47 8.66 2vcwA1 MET 99 HA 0.11 0.01 0.40 -0.75 4.52 4.29 2vcwA1 MET 99 HB2 0.16 0.06 0.12 -0.04 2.15 2.45 2vcwA1 MET 99 HB3 0.22 -0.08 0.06 -0.04 2.03 2.19 2vcwA1 MET 99 HG2 0.12 0.26 0.06 -0.04 2.63 3.03 2vcwA1 MET 99 HG3 -0.03 -0.08 0.00 -0.04 2.56 2.40 2vcwA1 MET 99 HE3 0.03 0.01 0.04 -0.04 2.10 2.13 2vcwA1 SER 100 H 0.14 0.51 -0.32 -0.55 8.46 8.24 2vcwA1 SER 100 HA 0.24 -0.01 0.44 -0.75 4.49 4.40 2vcwA1 SER 100 HB2 0.11 -0.10 0.11 -0.04 3.95 4.03 2vcwA1 SER 100 HB3 0.13 0.04 0.11 -0.04 3.93 4.17 2vcwA1 CYS 101 H -0.09 0.44 -0.44 -0.55 8.50 7.86 2vcwA1 CYS 101 HA -0.15 0.02 0.52 -0.75 4.58 4.21 2vcwA1 CYS 101 HB2 -0.60 0.19 0.12 -0.04 2.97 2.64 2vcwA1 CYS 101 HB3 -0.40 -0.11 0.06 -0.04 2.97 2.48 2vcwA1 PHE 102 H -0.14 0.36 -0.25 -0.55 8.34 7.76 2vcwA1 PHE 102 HA -0.82 0.10 0.50 -0.75 4.62 3.65 2vcwA1 PHE 102 HB2 -1.57 0.13 0.16 -0.04 3.15 1.83 2vcwA1 PHE 102 HB3 -2.32 -0.05 -0.04 -0.04 3.06 0.60 2vcwA1 PHE 102 HD2 -1.74 0.07 0.06 -0.04 7.28 5.63 2vcwA1 PHE 102 HE2 -1.05 0.02 -0.04 -0.04 7.38 6.26 2vcwA1 PHE 102 HZ -0.19 -0.02 -0.10 -0.04 7.32 6.96 2vcwA1 PRO 103 HA -0.08 0.11 0.55 -0.51 4.44 4.52 2vcwA1 PRO 103 HB2 0.01 -0.12 0.21 -0.04 2.28 2.33 2vcwA1 PRO 103 HB3 -0.07 0.08 0.12 -0.04 2.02 2.11 2vcwA1 PRO 103 HG2 0.16 0.02 0.13 -0.04 2.03 2.30 2vcwA1 PRO 103 HG3 -0.05 0.02 0.10 -0.04 2.03 2.06 2vcwA1 PRO 103 HD2 -0.61 0.07 0.12 -0.04 3.68 3.22 2vcwA1 PRO 103 HD3 -0.42 0.28 0.22 -0.04 3.65 3.69 2vcwA1 TRP 104 H -0.11 0.57 0.02 -0.55 7.97 7.90 2vcwA1 TRP 104 HA 0.19 0.07 0.22 -0.75 4.62 4.36 2vcwA1 TRP 104 HB2 0.07 -0.02 0.06 -0.04 3.23 3.30 2vcwA1 TRP 104 HB3 0.07 -0.04 0.03 -0.04 3.23 3.25 2vcwA1 TRP 104 HD1 0.05 0.01 0.09 -0.04 7.22 7.32 2vcwA1 TRP 104 HE1 0.01 0.26 0.07 -0.04 10.20 10.49 2vcwA1 TRP 104 HE3 0.16 -0.01 -0.01 -0.04 7.59 7.69 2vcwA1 TRP 104 HZ2 -0.37 0.02 0.05 -0.04 7.44 7.10 2vcwA1 TRP 104 HZ3 0.07 0.02 -0.04 -0.04 7.13 7.14 2vcwA1 TRP 104 HH2 -0.36 0.02 -0.06 -0.04 7.19 6.76 2vcwA1 ALA 105 H 0.19 0.06 -0.27 -0.55 8.40 7.83 2vcwA1 ALA 105 HA 0.12 0.21 0.69 -0.75 4.34 4.60 2vcwA1 ALA 105 HB3 0.11 -0.00 0.03 -0.04 1.41 1.51 2vcwA1 GLU 106 H 0.08 0.43 -0.33 -0.55 8.60 8.23 2vcwA1 GLU 106 HA 0.03 -0.05 0.33 -0.75 4.29 3.85 2vcwA1 GLU 106 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 2vcwA1 GLU 106 HB3 0.03 0.13 0.11 -0.04 1.99 2.21 2vcwA1 GLU 106 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.22 2vcwA1 GLU 106 HG3 0.01 -0.04 -0.25 -0.04 2.34 2.01 2vcwA1 LYS 107 H 0.02 0.06 0.21 -0.55 8.42 8.16 2vcwA1 LYS 107 HA 0.01 0.23 0.64 -0.75 4.32 4.45 2vcwA1 LYS 107 HB2 0.02 -0.05 0.11 -0.04 1.87 1.90 2vcwA1 LYS 107 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2vcwA1 LYS 107 HG2 0.02 0.03 0.02 -0.04 1.46 1.50 2vcwA1 LYS 107 HG3 0.03 0.13 0.07 -0.04 1.46 1.65 2vcwA1 LYS 107 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2vcwA1 LYS 107 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2vcwA1 LYS 107 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 2vcwA1 LYS 107 HE3 0.03 0.03 0.03 -0.04 2.99 3.04 2vcwA1 LYS 108 H 0.01 0.06 -0.02 -0.55 8.42 7.91 2vcwA1 LYS 108 HA 0.00 0.15 0.74 -0.75 4.32 4.46 2vcwA1 LYS 108 HB2 0.00 -0.06 0.21 -0.04 1.87 1.98 2vcwA1 LYS 108 HB3 0.00 -0.02 0.12 -0.04 1.79 1.86 2vcwA1 LYS 108 HG2 0.01 -0.03 0.08 -0.04 1.46 1.47 2vcwA1 LYS 108 HG3 0.00 0.05 0.06 -0.04 1.46 1.54 2vcwA1 LYS 108 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2vcwA1 LYS 108 HD3 0.00 0.05 -0.15 -0.04 1.68 1.54 2vcwA1 LYS 108 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2vcwA1 LYS 108 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2vcwA1 GLN 109 H -0.01 0.28 0.16 -0.55 8.47 8.36 2vcwA1 GLN 109 HA -0.03 0.15 0.31 -0.75 4.36 4.04 2vcwA1 GLN 109 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.17 2vcwA1 GLN 109 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 2vcwA1 GLN 109 HG2 -0.02 0.07 0.03 -0.04 2.40 2.44 2vcwA1 GLN 109 HG3 -0.01 0.06 0.12 -0.04 2.39 2.52 2vcwA1 GLN 109 HE21 -0.01 0.00 0.03 -0.04 6.97 6.96 2vcwA1 GLN 109 HE22 -0.01 0.04 0.05 -0.04 7.69 7.73 2vcwA1 ASP 110 H -0.01 0.08 -0.15 -0.55 8.40 7.78 2vcwA1 ASP 110 HA -0.01 0.16 0.56 -0.75 4.63 4.59 2vcwA1 ASP 110 HB2 0.00 0.06 0.02 -0.04 2.71 2.75 2vcwA1 ASP 110 HB3 -0.00 0.05 0.08 -0.04 2.70 2.79 2vcwA1 VAL 111 H -0.00 0.07 -0.16 -0.55 8.24 7.60 2vcwA1 VAL 111 HA 0.00 0.07 0.45 -0.75 4.13 3.90 2vcwA1 VAL 111 HB -0.00 0.10 0.15 -0.04 2.12 2.32 2vcwA1 VAL 111 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 2vcwA1 VAL 111 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.96 2vcwA1 LYS 112 H -0.01 0.52 -0.16 -0.55 8.42 8.21 2vcwA1 LYS 112 HA 0.04 0.02 0.39 -0.75 4.32 4.02 2vcwA1 LYS 112 HB2 -0.03 0.04 -0.01 -0.04 1.87 1.83 2vcwA1 LYS 112 HB3 -0.09 0.08 0.07 -0.04 1.79 1.80 2vcwA1 LYS 112 HG2 -0.47 -0.04 -0.10 -0.04 1.46 0.79 2vcwA1 LYS 112 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 2vcwA1 LYS 112 HD2 -0.03 0.20 -0.04 -0.04 1.69 1.78 2vcwA1 LYS 112 HD3 -0.13 -0.06 -0.04 -0.04 1.68 1.40 2vcwA1 LYS 112 HE2 -0.46 -0.08 -0.05 -0.04 2.99 2.36 2vcwA1 LYS 112 HE3 0.03 0.08 -0.02 -0.04 2.99 3.04 2vcwA1 GLU 113 H -0.04 0.45 -0.20 -0.55 8.60 8.27 2vcwA1 GLU 113 HA -0.04 0.04 0.46 -0.75 4.29 4.00 2vcwA1 GLU 113 HB2 -0.03 0.07 0.17 -0.04 2.09 2.26 2vcwA1 GLU 113 HB3 -0.00 0.04 0.22 -0.04 1.99 2.20 2vcwA1 GLU 113 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.16 2vcwA1 GLU 113 HG3 0.02 0.01 0.06 -0.04 2.34 2.38 2vcwA1 GLN 114 H 0.02 0.63 -0.05 -0.55 8.47 8.52 2vcwA1 GLN 114 HA 0.03 0.01 0.42 -0.75 4.36 4.07 2vcwA1 GLN 114 HB2 0.01 0.03 0.14 -0.04 2.15 2.29 2vcwA1 GLN 114 HB3 0.01 0.05 0.16 -0.04 2.02 2.21 2vcwA1 GLN 114 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 2vcwA1 GLN 114 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 2vcwA1 GLN 114 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2vcwA1 GLN 114 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 2vcwA1 MET 115 H 0.03 0.64 -0.08 -0.55 8.47 8.52 2vcwA1 MET 115 HA -0.05 -0.00 0.53 -0.75 4.52 4.25 2vcwA1 MET 115 HB2 0.02 0.09 0.18 -0.04 2.15 2.39 2vcwA1 MET 115 HB3 -0.14 0.00 0.08 -0.04 2.03 1.93 2vcwA1 MET 115 HG2 -0.05 -0.04 0.06 -0.04 2.63 2.55 2vcwA1 MET 115 HG3 -0.02 0.09 0.11 -0.04 2.56 2.70 2vcwA1 MET 115 HE3 -0.11 0.01 0.04 -0.04 2.10 2.01 2vcwA1 PHE 116 H 0.27 0.64 -0.03 -0.55 8.34 8.66 2vcwA1 PHE 116 HA -0.12 -0.01 0.49 -0.75 4.62 4.22 2vcwA1 PHE 116 HB2 -0.07 0.17 0.24 -0.04 3.15 3.45 2vcwA1 PHE 116 HB3 -0.04 -0.01 -0.00 -0.04 3.06 2.97 2vcwA1 PHE 116 HD2 -0.39 0.08 0.06 -0.04 7.28 6.99 2vcwA1 PHE 116 HE2 -1.11 0.01 -0.13 -0.04 7.38 6.11 2vcwA1 PHE 116 HZ -1.01 -0.04 -0.13 -0.04 7.32 6.10 2vcwA1 ASN 117 H 0.12 0.56 -0.15 -0.55 8.53 8.51 2vcwA1 ASN 117 HA 0.09 0.04 0.39 -0.75 4.76 4.53 2vcwA1 ASN 117 HB2 0.06 0.10 0.18 -0.04 2.88 3.17 2vcwA1 ASN 117 HB3 0.04 -0.06 0.02 -0.04 2.79 2.76 2vcwA1 ASN 117 HD21 0.05 -0.03 -0.00 -0.04 7.03 7.00 2vcwA1 ASN 117 HD22 0.04 -0.05 -0.03 -0.04 7.74 7.66 2vcwA1 GLU 118 H 0.03 0.50 -0.14 -0.55 8.60 8.45 2vcwA1 GLU 118 HA 0.18 0.02 0.50 -0.75 4.29 4.23 2vcwA1 GLU 118 HB2 0.05 0.06 0.18 -0.04 2.09 2.34 2vcwA1 GLU 118 HB3 -0.02 0.13 0.26 -0.04 1.99 2.32 2vcwA1 GLU 118 HG2 0.04 -0.04 -0.12 -0.04 2.34 2.18 2vcwA1 GLU 118 HG3 0.11 -0.04 0.06 -0.04 2.34 2.44 2vcwA1 LEU 119 H -0.13 0.68 -0.00 -0.55 8.37 8.37 2vcwA1 LEU 119 HA -0.04 -0.08 0.48 -0.75 4.35 3.95 2vcwA1 LEU 119 HB2 -0.66 0.14 0.17 -0.04 1.64 1.24 2vcwA1 LEU 119 HB3 -0.69 -0.05 0.03 -0.04 1.64 0.88 2vcwA1 LEU 119 HG -0.39 0.07 0.10 -0.04 1.64 1.37 2vcwA1 LEU 119 HD13 -1.36 0.04 -0.17 -0.04 0.93 -0.61 2vcwA1 LEU 119 HD23 -0.31 -0.02 0.03 -0.04 0.89 0.55 2vcwA1 LEU 120 H 0.04 0.56 -0.21 -0.55 8.37 8.21 2vcwA1 LEU 120 HA 0.20 -0.02 0.51 -0.75 4.35 4.28 2vcwA1 LEU 120 HB2 0.12 0.09 0.08 -0.04 1.64 1.89 2vcwA1 LEU 120 HB3 0.14 -0.05 0.03 -0.04 1.64 1.72 2vcwA1 LEU 120 HG 0.31 0.01 0.03 -0.04 1.64 1.95 2vcwA1 LEU 120 HD13 0.28 -0.01 -0.17 -0.04 0.93 0.99 2vcwA1 LEU 120 HD23 0.25 -0.02 -0.01 -0.04 0.89 1.06 2vcwA1 THR 121 H -0.04 0.35 -0.27 -0.55 8.28 7.77 2vcwA1 THR 121 HA -0.16 0.09 0.71 -0.75 4.39 4.27 2vcwA1 THR 121 HB -0.40 0.03 0.20 -0.04 4.32 4.11 2vcwA1 THR 121 HG23 -0.68 -0.03 -0.03 -0.04 1.22 0.44 2vcwA1 TYR 122 H -0.02 0.42 0.01 -0.55 8.29 8.15 2vcwA1 TYR 122 HA -0.23 0.22 0.95 -0.75 4.56 4.75 2vcwA1 TYR 122 HB2 -0.08 0.02 0.19 -0.04 3.06 3.15 2vcwA1 TYR 122 HB3 -0.13 -0.04 0.03 -0.04 2.98 2.80 2vcwA1 TYR 122 HD2 -0.04 0.09 0.08 -0.04 7.15 7.23 2vcwA1 TYR 122 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 2vcwA1 ASN 123 H 0.07 0.20 0.22 -0.55 8.53 8.47 2vcwA1 ASN 123 HA -0.07 0.03 0.40 -0.75 4.76 4.37 2vcwA1 ASN 123 HB2 0.33 0.13 0.22 -0.04 2.88 3.51 2vcwA1 ASN 123 HB3 0.17 -0.03 0.08 -0.04 2.79 2.97 2vcwA1 ASN 123 HD21 0.03 -0.00 0.02 -0.04 7.03 7.04 2vcwA1 ASN 123 HD22 0.10 -0.00 0.03 -0.04 7.74 7.83 2vcwA1 ALA 124 H 0.10 0.66 0.09 -0.55 8.40 8.70 2vcwA1 ALA 124 HA -0.49 -0.03 0.40 -0.75 4.34 3.47 2vcwA1 ALA 124 HB3 0.27 0.04 0.06 -0.04 1.41 1.74 2vcwA1 PRO 125 HA 0.06 0.03 0.45 -0.51 4.44 4.47 2vcwA1 PRO 125 HB2 -0.03 0.09 -0.05 -0.04 2.28 2.25 2vcwA1 PRO 125 HB3 0.06 -0.02 0.06 -0.04 2.02 2.08 2vcwA1 PRO 125 HG2 -0.08 0.28 -0.04 -0.04 2.03 2.15 2vcwA1 PRO 125 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 2vcwA1 PRO 125 HD2 -0.12 0.11 -0.75 -0.04 3.68 2.89 2vcwA1 PRO 125 HD3 0.01 0.22 -0.15 -0.04 3.65 3.68 2vcwA1 HIS 126 H -0.11 0.40 -0.39 -0.55 8.41 7.76 2vcwA1 HIS 126 HA -0.02 0.03 0.51 -0.75 4.63 4.40 2vcwA1 HIS 126 HB2 -0.05 0.13 0.20 -0.04 3.26 3.50 2vcwA1 HIS 126 HB3 -0.04 -0.08 0.04 -0.04 3.20 3.08 2vcwA1 HIS 126 HD2 0.02 -0.05 -0.10 -0.04 6.97 6.80 2vcwA1 HIS 126 HE1 0.06 -0.06 -0.02 -0.04 7.75 7.69 2vcwA1 LEU 127 H -0.15 0.62 0.03 -0.55 8.37 8.33 2vcwA1 LEU 127 HA -0.11 -0.02 0.40 -0.75 4.35 3.87 2vcwA1 LEU 127 HB2 -0.42 0.01 0.12 -0.04 1.64 1.30 2vcwA1 LEU 127 HB3 -0.42 0.15 0.17 -0.04 1.64 1.50 2vcwA1 LEU 127 HG -0.11 -0.04 -0.26 -0.04 1.64 1.18 2vcwA1 LEU 127 HD13 -0.08 -0.02 0.00 -0.04 0.93 0.79 2vcwA1 LEU 127 HD23 -0.12 -0.00 -0.04 -0.04 0.89 0.69 2vcwA1 MET 128 H -0.11 0.65 -0.14 -0.55 8.47 8.32 2vcwA1 MET 128 HA -0.21 -0.03 0.43 -0.75 4.52 3.95 2vcwA1 MET 128 HB2 -0.14 0.13 0.10 -0.04 2.15 2.21 2vcwA1 MET 128 HB3 -0.67 -0.07 -0.01 -0.04 2.03 1.23 2vcwA1 MET 128 HG2 0.01 0.27 -0.08 -0.04 2.63 2.80 2vcwA1 MET 128 HG3 0.08 0.06 -0.08 -0.04 2.56 2.59 2vcwA1 MET 128 HE3 0.11 -0.02 -0.11 -0.04 2.10 2.04 2vcwA1 GLN 129 H -0.05 0.55 -0.21 -0.55 8.47 8.22 2vcwA1 GLN 129 HA -0.00 0.01 0.55 -0.75 4.36 4.16 2vcwA1 GLN 129 HB2 0.03 0.15 0.19 -0.04 2.15 2.48 2vcwA1 GLN 129 HB3 0.04 -0.07 0.07 -0.04 2.02 2.01 2vcwA1 GLN 129 HG2 0.24 -0.07 0.05 -0.04 2.40 2.59 2vcwA1 GLN 129 HG3 0.15 0.31 0.15 -0.04 2.39 2.95 2vcwA1 GLN 129 HE21 0.14 -0.05 -0.04 -0.04 6.97 6.98 2vcwA1 GLN 129 HE22 0.18 0.13 -0.15 -0.04 7.69 7.81 2vcwA1 ASP 130 H -0.06 0.47 -0.12 -0.55 8.40 8.13 2vcwA1 ASP 130 HA -0.04 0.02 0.41 -0.75 4.63 4.27 2vcwA1 ASP 130 HB2 -0.08 0.13 0.18 -0.04 2.71 2.89 2vcwA1 ASP 130 HB3 -0.06 -0.06 -0.02 -0.04 2.70 2.52 2vcwA1 LEU 131 H -0.15 0.70 -0.04 -0.55 8.37 8.33 2vcwA1 LEU 131 HA -0.14 -0.00 0.49 -0.75 4.35 3.94 2vcwA1 LEU 131 HB2 -0.28 0.15 0.21 -0.04 1.64 1.69 2vcwA1 LEU 131 HB3 -0.49 -0.02 -0.05 -0.04 1.64 1.03 2vcwA1 LEU 131 HG -0.44 -0.06 0.00 -0.04 1.64 1.10 2vcwA1 LEU 131 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.72 2vcwA1 LEU 131 HD23 -0.14 -0.00 -0.09 -0.04 0.89 0.61 2vcwA1 ASP 132 H -0.21 0.73 -0.09 -0.55 8.40 8.28 2vcwA1 ASP 132 HA -0.15 -0.02 0.37 -0.75 4.63 4.08 2vcwA1 ASP 132 HB2 -0.21 0.16 0.18 -0.04 2.71 2.80 2vcwA1 ASP 132 HB3 -0.02 0.08 0.15 -0.04 2.70 2.87 2vcwA1 THR 133 H -0.04 0.57 -0.15 -0.55 8.28 8.11 2vcwA1 THR 133 HA -0.03 0.02 0.51 -0.75 4.39 4.13 2vcwA1 THR 133 HB -0.02 -0.06 0.08 -0.04 4.32 4.27 2vcwA1 THR 133 HG23 -0.00 0.02 0.06 -0.04 1.22 1.25 2vcwA1 TYR 134 H 0.05 0.41 -0.28 -0.55 8.29 7.92 2vcwA1 TYR 134 HA -0.08 -0.01 0.48 -0.75 4.56 4.20 2vcwA1 TYR 134 HB2 -0.10 0.05 0.14 -0.04 3.06 3.11 2vcwA1 TYR 134 HB3 -0.13 0.07 0.17 -0.04 2.98 3.04 2vcwA1 TYR 134 HD2 -0.10 0.00 -0.07 -0.04 7.15 6.94 2vcwA1 TYR 134 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 2vcwA1 LEU 135 H -0.02 0.52 -0.10 -0.55 8.37 8.23 2vcwA1 LEU 135 HA -0.12 0.04 0.43 -0.75 4.35 3.95 2vcwA1 LEU 135 HB2 -0.11 -0.11 0.02 -0.04 1.64 1.40 2vcwA1 LEU 135 HB3 -0.11 0.11 0.09 -0.04 1.64 1.69 2vcwA1 LEU 135 HG -0.09 0.17 -0.38 -0.04 1.64 1.30 2vcwA1 LEU 135 HD13 -0.06 -0.01 -0.40 -0.04 0.93 0.42 2vcwA1 LEU 135 HD23 -0.13 -0.04 -0.16 -0.04 0.89 0.52 2vcwA1 GLY 136 H -0.08 0.37 -0.22 -0.55 8.43 7.96 2vcwA1 GLY 136 HA2 -0.06 0.02 0.30 -0.51 4.01 3.76 2vcwA1 GLY 136 HA3 -0.09 -0.02 0.35 -0.51 4.01 3.74 2vcwA1 GLY 137 H -0.06 0.08 0.14 -0.55 8.43 8.04 2vcwA1 GLY 137 HA2 -0.06 0.14 0.60 -0.51 4.01 4.18 2vcwA1 GLY 137 HA3 -0.05 -0.07 0.35 -0.51 4.01 3.73 2vcwA1 ARG 138 H -0.09 0.46 -0.41 -0.55 8.46 7.87 2vcwA1 ARG 138 HA -0.07 -0.00 0.46 -0.75 4.34 3.97 2vcwA1 ARG 138 HB2 -0.08 0.31 0.06 -0.04 1.90 2.15 2vcwA1 ARG 138 HB3 -0.04 -0.14 0.10 -0.04 1.80 1.68 2vcwA1 ARG 138 HG2 -0.06 -0.09 -0.01 -0.04 1.67 1.47 2vcwA1 ARG 138 HG3 -0.09 -0.05 0.02 -0.04 1.67 1.51 2vcwA1 ARG 138 HD2 -0.07 -0.08 0.01 -0.04 3.22 3.04 2vcwA1 ARG 138 HD3 -0.10 -0.09 0.00 -0.04 3.22 2.99 2vcwA1 GLU 139 H -0.08 0.06 0.12 -0.55 8.60 8.15 2vcwA1 GLU 139 HA -0.33 0.14 0.45 -0.75 4.29 3.80 2vcwA1 GLU 139 HB2 -0.17 -0.01 0.10 -0.04 2.09 1.97 2vcwA1 GLU 139 HB3 -0.24 -0.02 0.04 -0.04 1.99 1.74 2vcwA1 GLU 139 HG2 -1.53 -0.03 -0.14 -0.04 2.34 0.59 2vcwA1 GLU 139 HG3 -0.47 0.02 0.02 -0.04 2.34 1.87 2vcwA1 TRP 140 H 0.07 0.18 -0.06 -0.55 7.97 7.61 2vcwA1 TRP 140 HA 0.02 0.18 0.73 -0.75 4.62 4.80 2vcwA1 TRP 140 HB2 -0.00 0.19 -0.33 -0.04 3.23 3.04 2vcwA1 TRP 140 HB3 0.01 -0.19 -0.07 -0.04 3.23 2.94 2vcwA1 TRP 140 HD1 0.01 0.02 -0.59 -0.04 7.22 6.63 2vcwA1 TRP 140 HE1 0.04 0.09 -0.10 -0.04 10.20 10.19 2vcwA1 TRP 140 HE3 0.09 -0.07 0.01 -0.04 7.59 7.58 2vcwA1 TRP 140 HZ2 0.08 0.03 -0.04 -0.04 7.44 7.47 2vcwA1 TRP 140 HZ3 0.16 0.00 -0.13 -0.04 7.13 7.13 2vcwA1 TRP 140 HH2 0.13 0.13 -0.14 -0.04 7.19 7.27 2vcwA1 LEU 141 H 0.27 0.03 0.06 -0.55 8.37 8.18 2vcwA1 LEU 141 HA 0.08 0.17 0.27 -0.75 4.35 4.12 2vcwA1 LEU 141 HB2 0.10 -0.17 0.05 -0.04 1.64 1.58 2vcwA1 LEU 141 HB3 0.12 0.03 -0.06 -0.04 1.64 1.68 2vcwA1 LEU 141 HG 0.03 0.00 -0.01 -0.04 1.64 1.63 2vcwA1 LEU 141 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.74 2vcwA1 LEU 141 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.78 2vcwA1 ILE 142 H 0.12 0.06 -0.16 -0.55 8.25 7.72 2vcwA1 ILE 142 HA 0.05 0.24 0.97 -0.75 4.18 4.68 2vcwA1 ILE 142 HB 0.02 -0.07 0.03 -0.04 1.89 1.82 2vcwA1 ILE 142 HG12 0.12 -0.06 -0.25 -0.04 1.49 1.26 2vcwA1 ILE 142 HG13 0.17 0.21 -0.24 -0.04 1.21 1.32 2vcwA1 ILE 142 HG23 0.09 0.02 -0.05 -0.04 0.93 0.95 2vcwA1 ILE 142 HD13 0.02 -0.06 -0.23 -0.04 0.88 0.57 2vcwA1 GLY 143 H 0.02 0.16 0.12 -0.55 8.43 8.18 2vcwA1 GLY 143 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 2vcwA1 GLY 143 HA3 0.04 -0.06 0.34 -0.51 4.01 3.82 2vcwA1 ASN 144 H 0.06 0.06 0.17 -0.55 8.53 8.27 2vcwA1 ASN 144 HA 0.24 0.25 0.95 -0.75 4.76 5.45 2vcwA1 ASN 144 HB2 0.12 0.04 0.18 -0.04 2.88 3.18 2vcwA1 ASN 144 HB3 0.08 0.02 -0.01 -0.04 2.79 2.84 2vcwA1 ASN 144 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 2vcwA1 ASN 144 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 2vcwA1 SER 145 H -0.01 0.19 0.01 -0.55 8.46 8.11 2vcwA1 SER 145 HA -0.22 0.18 0.67 -0.75 4.49 4.37 2vcwA1 SER 145 HB2 -0.20 0.00 0.12 -0.04 3.95 3.83 2vcwA1 SER 145 HB3 -0.03 0.05 -0.03 -0.04 3.93 3.89 2vcwA1 VAL 146 H -1.11 0.13 0.08 -0.55 8.24 6.79 2vcwA1 VAL 146 HA -1.20 -0.01 0.44 -0.75 4.13 2.60 2vcwA1 VAL 146 HB -2.06 0.06 0.09 -0.04 2.12 0.16 2vcwA1 VAL 146 HG13 -0.49 0.00 -0.05 -0.04 0.97 0.39 2vcwA1 VAL 146 HG23 -0.44 0.02 -0.00 -0.04 0.95 0.49 2vcwA1 THR 147 H -0.35 0.04 0.29 -0.55 8.28 7.72 2vcwA1 THR 147 HA -0.31 0.31 0.89 -0.75 4.39 4.53 2vcwA1 THR 147 HB -0.15 0.13 0.13 -0.04 4.32 4.39 2vcwA1 THR 147 HG23 -0.12 0.09 -0.17 -0.04 1.22 0.97 2vcwA1 TRP 148 H 0.10 0.68 0.23 -0.55 7.97 8.44 2vcwA1 TRP 148 HA -0.69 0.07 0.52 -0.75 4.62 3.77 2vcwA1 TRP 148 HB2 -0.12 -0.02 0.10 -0.04 3.23 3.15 2vcwA1 TRP 148 HB3 -0.31 0.07 0.05 -0.04 3.23 3.00 2vcwA1 TRP 148 HD1 -0.19 0.34 -0.00 -0.04 7.22 7.32 2vcwA1 TRP 148 HE1 -0.11 0.07 -0.02 -0.04 10.20 10.10 2vcwA1 TRP 148 HE3 -0.14 -0.05 -0.07 -0.04 7.59 7.28 2vcwA1 TRP 148 HZ2 -0.11 0.03 -0.06 -0.04 7.44 7.26 2vcwA1 TRP 148 HZ3 -0.36 -0.05 -0.04 -0.04 7.13 6.64 2vcwA1 TRP 148 HH2 -0.18 0.00 -0.02 -0.04 7.19 6.95 2vcwA1 ALA 149 H -0.37 0.10 -0.43 -0.55 8.40 7.15 2vcwA1 ALA 149 HA -0.30 0.12 0.51 -0.75 4.34 3.92 2vcwA1 ALA 149 HB3 -0.23 0.03 0.05 -0.04 1.41 1.23 2vcwA1 ASP 150 H -0.01 0.20 -0.06 -0.55 8.40 7.98 2vcwA1 ASP 150 HA 0.34 0.10 0.51 -0.75 4.63 4.83 2vcwA1 ASP 150 HB2 0.19 0.11 0.15 -0.04 2.71 3.12 2vcwA1 ASP 150 HB3 0.51 0.11 0.06 -0.04 2.70 3.34 2vcwA1 PHE 151 H 0.25 0.23 -0.25 -0.55 8.34 8.02 2vcwA1 PHE 151 HA 0.27 0.09 0.40 -0.75 4.62 4.62 2vcwA1 PHE 151 HB2 0.22 0.11 0.16 -0.04 3.15 3.61 2vcwA1 PHE 151 HB3 0.20 -0.00 -0.06 -0.04 3.06 3.16 2vcwA1 PHE 151 HD2 0.16 -0.04 -0.11 -0.04 7.28 7.26 2vcwA1 PHE 151 HE2 -0.04 0.04 -0.13 -0.04 7.38 7.22 2vcwA1 PHE 151 HZ -0.42 0.02 -0.07 -0.04 7.32 6.80 2vcwA1 TYR 152 H 0.36 0.52 -0.16 -0.55 8.29 8.46 2vcwA1 TYR 152 HA 0.04 -0.02 0.33 -0.75 4.56 4.15 2vcwA1 TYR 152 HB2 0.05 0.12 0.16 -0.04 3.06 3.34 2vcwA1 TYR 152 HB3 0.01 0.07 0.06 -0.04 2.98 3.08 2vcwA1 TYR 152 HD2 0.03 0.01 0.00 -0.04 7.15 7.15 2vcwA1 TYR 152 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 2vcwA1 TRP 153 H 0.37 0.53 -0.26 -0.55 7.97 8.05 2vcwA1 TRP 153 HA -0.01 -0.01 0.45 -0.75 4.62 4.30 2vcwA1 TRP 153 HB2 0.05 -0.02 0.08 -0.04 3.23 3.29 2vcwA1 TRP 153 HB3 0.11 0.07 0.18 -0.04 3.23 3.55 2vcwA1 TRP 153 HD1 0.12 0.03 -0.11 -0.04 7.22 7.22 2vcwA1 TRP 153 HE1 0.06 0.14 -0.01 -0.04 10.20 10.35 2vcwA1 TRP 153 HE3 0.01 -0.01 0.04 -0.04 7.59 7.58 2vcwA1 TRP 153 HZ2 0.03 0.02 -0.10 -0.04 7.44 7.35 2vcwA1 TRP 153 HZ3 0.00 0.01 -0.04 -0.04 7.13 7.06 2vcwA1 TRP 153 HH2 -0.01 0.02 -0.06 -0.04 7.19 7.10 2vcwA1 GLU 154 H 0.14 0.53 -0.18 -0.55 8.60 8.54 2vcwA1 GLU 154 HA -0.55 0.01 0.36 -0.75 4.29 3.35 2vcwA1 GLU 154 HB2 0.17 0.05 0.13 -0.04 2.09 2.40 2vcwA1 GLU 154 HB3 0.16 0.06 0.13 -0.04 1.99 2.30 2vcwA1 GLU 154 HG2 -0.03 -0.05 0.07 -0.04 2.34 2.29 2vcwA1 GLU 154 HG3 0.13 0.04 0.04 -0.04 2.34 2.50 2vcwA1 ILE 155 H -0.12 0.60 -0.11 -0.55 8.25 8.07 2vcwA1 ILE 155 HA -0.17 0.04 0.40 -0.75 4.18 3.69 2vcwA1 ILE 155 HB -0.24 0.04 0.10 -0.04 1.89 1.75 2vcwA1 ILE 155 HG12 -0.62 -0.01 -0.09 -0.04 1.49 0.73 2vcwA1 ILE 155 HG13 -0.53 0.10 -0.02 -0.04 1.21 0.73 2vcwA1 ILE 155 HG23 -0.20 -0.04 -0.18 -0.04 0.93 0.47 2vcwA1 ILE 155 HD13 -0.66 -0.05 -0.31 -0.04 0.88 -0.18 2vcwA1 CYS 156 H -0.36 0.72 -0.05 -0.55 8.50 8.27 2vcwA1 CYS 156 HA -0.24 -0.02 0.44 -0.75 4.58 4.01 2vcwA1 CYS 156 HB2 -0.19 0.09 0.17 -0.04 2.97 3.00 2vcwA1 CYS 156 HB3 -0.09 -0.04 0.02 -0.04 2.97 2.82 2vcwA1 SER 157 H -0.63 0.73 -0.04 -0.55 8.46 7.98 2vcwA1 SER 157 HA -0.29 -0.05 0.38 -0.75 4.49 3.78 2vcwA1 SER 157 HB2 -0.61 -0.06 0.01 -0.04 3.95 3.25 2vcwA1 SER 157 HB3 -1.95 -0.03 0.07 -0.04 3.93 1.98 2vcwA1 THR 158 H -0.27 0.56 -0.25 -0.55 8.28 7.77 2vcwA1 THR 158 HA -0.10 0.01 0.42 -0.75 4.39 3.96 2vcwA1 THR 158 HB -0.10 0.11 0.17 -0.04 4.32 4.45 2vcwA1 THR 158 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.04 2vcwA1 THR 159 H -0.10 0.39 -0.18 -0.55 8.28 7.83 2vcwA1 THR 159 HA 0.02 0.10 0.56 -0.75 4.39 4.32 2vcwA1 THR 159 HB -0.06 0.14 0.21 -0.04 4.32 4.57 2vcwA1 THR 159 HG23 0.15 -0.02 -0.06 -0.04 1.22 1.24 2vcwA1 LEU 160 H -0.02 0.50 0.01 -0.55 8.37 8.32 2vcwA1 LEU 160 HA 0.13 0.00 0.42 -0.75 4.35 4.15 2vcwA1 LEU 160 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 2vcwA1 LEU 160 HB3 0.12 -0.03 0.00 -0.04 1.64 1.69 2vcwA1 LEU 160 HG 0.01 0.12 -0.00 -0.04 1.64 1.72 2vcwA1 LEU 160 HD13 0.25 -0.02 -0.08 -0.04 0.93 1.04 2vcwA1 LEU 160 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 2vcwA1 LEU 161 H -0.00 0.64 -0.27 -0.55 8.37 8.19 2vcwA1 LEU 161 HA 0.05 0.06 0.22 -0.75 4.35 3.92 2vcwA1 LEU 161 HB2 -0.03 0.17 0.09 -0.04 1.64 1.83 2vcwA1 LEU 161 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 2vcwA1 LEU 161 HG -0.02 0.03 0.01 -0.04 1.64 1.62 2vcwA1 LEU 161 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2vcwA1 LEU 161 HD23 0.05 0.00 -0.00 -0.04 0.89 0.89 2vcwA1 VAL 162 H -0.02 0.35 -0.33 -0.55 8.24 7.69 2vcwA1 VAL 162 HA -0.15 0.01 0.45 -0.75 4.13 3.69 2vcwA1 VAL 162 HB -0.34 0.18 0.17 -0.04 2.12 2.09 2vcwA1 VAL 162 HG13 -0.61 -0.04 -0.05 -0.04 0.97 0.23 2vcwA1 VAL 162 HG23 -0.11 0.09 0.16 -0.04 0.95 1.05 2vcwA1 PHE 163 H 0.18 0.29 -0.32 -0.55 8.34 7.93 2vcwA1 PHE 163 HA 0.07 0.12 0.70 -0.75 4.62 4.75 2vcwA1 PHE 163 HB2 0.16 0.07 0.07 -0.04 3.15 3.41 2vcwA1 PHE 163 HB3 0.22 -0.06 0.05 -0.04 3.06 3.22 2vcwA1 PHE 163 HD2 0.08 0.10 0.02 -0.04 7.28 7.44 2vcwA1 PHE 163 HE2 0.11 -0.03 -0.03 -0.04 7.38 7.38 2vcwA1 PHE 163 HZ 0.23 -0.06 -0.05 -0.04 7.32 7.39 2vcwA1 LYS 164 H 0.15 0.42 -0.12 -0.55 8.42 8.32 2vcwA1 LYS 164 HA 0.10 0.15 0.71 -0.75 4.32 4.52 2vcwA1 LYS 164 HB2 0.16 0.05 -0.12 -0.04 1.87 1.92 2vcwA1 LYS 164 HB3 0.14 -0.01 0.15 -0.04 1.79 2.02 2vcwA1 LYS 164 HG2 0.08 -0.24 -0.08 -0.04 1.46 1.17 2vcwA1 LYS 164 HG3 0.08 0.05 0.03 -0.04 1.46 1.57 2vcwA1 LYS 164 HD2 0.09 0.06 -0.03 -0.04 1.69 1.76 2vcwA1 LYS 164 HD3 0.10 -0.07 0.03 -0.04 1.68 1.70 2vcwA1 LYS 164 HE2 0.05 -0.10 -0.13 -0.04 2.99 2.76 2vcwA1 LYS 164 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 2vcwA1 PRO 165 HA 0.03 0.13 0.45 -0.51 4.44 4.54 2vcwA1 PRO 165 HB2 0.02 -0.05 0.01 -0.04 2.28 2.22 2vcwA1 PRO 165 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2vcwA1 PRO 165 HG2 0.00 -0.02 0.03 -0.04 2.03 2.00 2vcwA1 PRO 165 HG3 -0.01 0.22 0.05 -0.04 2.03 2.24 2vcwA1 PRO 165 HD2 0.04 0.03 0.06 -0.04 3.68 3.77 2vcwA1 PRO 165 HD3 0.04 0.22 -0.37 -0.04 3.65 3.50 2vcwA1 ASP 166 H 0.05 0.13 -0.39 -0.55 8.40 7.63 2vcwA1 ASP 166 HA 0.04 0.17 0.68 -0.75 4.63 4.76 2vcwA1 ASP 166 HB2 0.03 -0.02 0.13 -0.04 2.71 2.80 2vcwA1 ASP 166 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 2vcwA1 LEU 167 H 0.08 0.60 -0.29 -0.55 8.37 8.22 2vcwA1 LEU 167 HA 0.10 0.06 0.25 -0.75 4.35 4.01 2vcwA1 LEU 167 HB2 0.11 0.40 0.14 -0.04 1.64 2.24 2vcwA1 LEU 167 HB3 0.13 -0.05 -0.07 -0.04 1.64 1.60 2vcwA1 LEU 167 HG 0.14 0.05 0.02 -0.04 1.64 1.80 2vcwA1 LEU 167 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.92 2vcwA1 LEU 167 HD23 0.12 -0.03 -0.07 -0.04 0.89 0.87 2vcwA1 LEU 168 H 0.11 0.20 -0.30 -0.55 8.37 7.83 2vcwA1 LEU 168 HA 0.27 0.21 0.87 -0.75 4.35 4.95 2vcwA1 LEU 168 HB2 0.14 0.07 -0.02 -0.04 1.64 1.79 2vcwA1 LEU 168 HB3 0.21 -0.02 0.10 -0.04 1.64 1.88 2vcwA1 LEU 168 HG 0.18 -0.00 -0.16 -0.04 1.64 1.61 2vcwA1 LEU 168 HD13 0.25 -0.00 -0.14 -0.04 0.93 0.99 2vcwA1 LEU 168 HD23 0.36 0.02 -0.13 -0.04 0.89 1.10 2vcwA1 ASP 169 H 0.07 0.58 -0.39 -0.55 8.40 8.11 2vcwA1 ASP 169 HA 0.04 0.06 0.29 -0.75 4.63 4.26 2vcwA1 ASP 169 HB2 0.02 0.21 0.14 -0.04 2.71 3.04 2vcwA1 ASP 169 HB3 0.01 -0.02 0.05 -0.04 2.70 2.69 2vcwA1 ASN 170 H -0.04 0.16 -0.41 -0.55 8.53 7.69 2vcwA1 ASN 170 HA -0.10 0.20 0.84 -0.75 4.76 4.95 2vcwA1 ASN 170 HB2 -0.21 -0.01 0.16 -0.04 2.88 2.78 2vcwA1 ASN 170 HB3 -0.10 0.00 -0.02 -0.04 2.79 2.63 2vcwA1 ASN 170 HD21 -0.10 0.03 -0.02 -0.04 7.03 6.90 2vcwA1 ASN 170 HD22 -0.21 -0.03 0.01 -0.04 7.74 7.47 2vcwA1 HIS 171 H 0.04 0.55 -0.39 -0.55 8.41 8.06 2vcwA1 HIS 171 HA 0.01 0.21 0.89 -0.75 4.63 4.99 2vcwA1 HIS 171 HB2 0.08 0.02 0.17 -0.04 3.26 3.49 2vcwA1 HIS 171 HB3 0.02 -0.13 0.15 -0.04 3.20 3.20 2vcwA1 HIS 171 HD2 0.06 0.17 0.00 -0.04 6.97 7.16 2vcwA1 HIS 171 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.61 2vcwA1 PRO 172 HA 0.06 0.08 0.40 -0.51 4.44 4.47 2vcwA1 PRO 172 HB2 0.02 0.04 -0.03 -0.04 2.28 2.26 2vcwA1 PRO 172 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 2vcwA1 PRO 172 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 2vcwA1 PRO 172 HG3 -0.00 0.08 0.02 -0.04 2.03 2.09 2vcwA1 PRO 172 HD2 -0.00 0.24 -0.07 -0.04 3.68 3.81 2vcwA1 PRO 172 HD3 -0.01 0.19 -0.17 -0.04 3.65 3.62 2vcwA1 ARG 173 H 0.05 0.16 -0.25 -0.55 8.46 7.87 2vcwA1 ARG 173 HA 0.00 0.09 0.42 -0.75 4.34 4.10 2vcwA1 ARG 173 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.86 2vcwA1 ARG 173 HB3 -0.04 0.17 0.01 -0.04 1.80 1.90 2vcwA1 ARG 173 HG2 -0.02 -0.00 -0.02 -0.04 1.67 1.59 2vcwA1 ARG 173 HG3 0.00 -0.08 0.00 -0.04 1.67 1.55 2vcwA1 ARG 173 HD2 -0.04 0.22 -0.09 -0.04 3.22 3.26 2vcwA1 ARG 173 HD3 -0.02 -0.07 -0.08 -0.04 3.22 3.00 2vcwA1 LEU 174 H 0.09 0.24 -0.24 -0.55 8.37 7.91 2vcwA1 LEU 174 HA -0.01 0.09 0.54 -0.75 4.35 4.22 2vcwA1 LEU 174 HB2 0.18 0.14 0.11 -0.04 1.64 2.02 2vcwA1 LEU 174 HB3 0.33 -0.03 0.01 -0.04 1.64 1.91 2vcwA1 LEU 174 HG -0.12 -0.04 -0.00 -0.04 1.64 1.43 2vcwA1 LEU 174 HD13 -0.34 0.03 0.03 -0.04 0.93 0.61 2vcwA1 LEU 174 HD23 -0.66 0.00 -0.18 -0.04 0.89 0.01 2vcwA1 VAL 175 H 0.15 0.40 -0.10 -0.55 8.24 8.14 2vcwA1 VAL 175 HA 0.18 0.04 0.50 -0.75 4.13 4.10 2vcwA1 VAL 175 HB 0.08 0.13 0.14 -0.04 2.12 2.43 2vcwA1 VAL 175 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.88 2vcwA1 VAL 175 HG23 0.12 0.05 -0.03 -0.04 0.95 1.04 2vcwA1 THR 176 H 0.07 0.56 -0.14 -0.55 8.28 8.22 2vcwA1 THR 176 HA 0.04 -0.01 0.36 -0.75 4.39 4.03 2vcwA1 THR 176 HB -0.00 0.15 0.13 -0.04 4.32 4.55 2vcwA1 THR 176 HG23 -0.05 -0.01 -0.08 -0.04 1.22 1.04 2vcwA1 LEU 177 H 0.10 0.35 -0.32 -0.55 8.37 7.95 2vcwA1 LEU 177 HA 0.03 0.07 0.48 -0.75 4.35 4.17 2vcwA1 LEU 177 HB2 0.01 0.15 0.11 -0.04 1.64 1.87 2vcwA1 LEU 177 HB3 0.26 0.10 0.13 -0.04 1.64 2.09 2vcwA1 LEU 177 HG 0.50 -0.04 -0.11 -0.04 1.64 1.95 2vcwA1 LEU 177 HD13 0.23 -0.01 0.10 -0.04 0.93 1.21 2vcwA1 LEU 177 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.60 2vcwA1 ARG 178 H 0.35 0.47 -0.21 -0.55 8.46 8.51 2vcwA1 ARG 178 HA 0.21 -0.05 0.39 -0.75 4.34 4.14 2vcwA1 ARG 178 HB2 0.14 0.20 0.21 -0.04 1.90 2.40 2vcwA1 ARG 178 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.77 2vcwA1 ARG 178 HG2 -0.24 -0.07 0.02 -0.04 1.67 1.34 2vcwA1 ARG 178 HG3 0.37 0.14 0.07 -0.04 1.67 2.21 2vcwA1 ARG 178 HD2 -0.20 -0.05 -0.07 -0.04 3.22 2.85 2vcwA1 ARG 178 HD3 0.11 -0.01 -0.03 -0.04 3.22 3.25 2vcwA1 LYS 179 H 0.11 0.61 -0.11 -0.55 8.42 8.47 2vcwA1 LYS 179 HA 0.07 -0.00 0.36 -0.75 4.32 3.99 2vcwA1 LYS 179 HB2 0.05 0.09 0.10 -0.04 1.87 2.07 2vcwA1 LYS 179 HB3 0.04 -0.04 -0.00 -0.04 1.79 1.75 2vcwA1 LYS 179 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.41 2vcwA1 LYS 179 HG3 0.06 0.19 0.01 -0.04 1.46 1.68 2vcwA1 LYS 179 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 2vcwA1 LYS 179 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2vcwA1 LYS 179 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2vcwA1 LYS 179 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.89 2vcwA1 LYS 180 H 0.07 0.60 -0.19 -0.55 8.42 8.35 2vcwA1 LYS 180 HA 0.08 0.00 0.37 -0.75 4.32 4.02 2vcwA1 LYS 180 HB2 -0.07 0.09 0.16 -0.04 1.87 2.01 2vcwA1 LYS 180 HB3 -0.19 -0.10 -0.01 -0.04 1.79 1.45 2vcwA1 LYS 180 HG2 -0.13 -0.09 0.02 -0.04 1.46 1.22 2vcwA1 LYS 180 HG3 -0.13 0.30 0.04 -0.04 1.46 1.63 2vcwA1 LYS 180 HD2 -0.41 0.04 -0.01 -0.04 1.69 1.26 2vcwA1 LYS 180 HD3 -1.04 0.04 0.01 -0.04 1.68 0.65 2vcwA1 LYS 180 HE2 -0.25 -0.02 -0.01 -0.04 2.99 2.66 2vcwA1 LYS 180 HE3 -0.64 -0.04 -0.02 -0.04 2.99 2.26 2vcwA1 VAL 181 H 0.29 0.58 -0.10 -0.55 8.24 8.46 2vcwA1 VAL 181 HA 0.46 -0.04 0.46 -0.75 4.13 4.26 2vcwA1 VAL 181 HB 0.29 0.15 0.16 -0.04 2.12 2.67 2vcwA1 VAL 181 HG13 0.28 -0.03 -0.14 -0.04 0.97 1.04 2vcwA1 VAL 181 HG23 0.55 0.05 -0.05 -0.04 0.95 1.47 2vcwA1 GLN 182 H 0.15 0.65 -0.07 -0.55 8.47 8.64 2vcwA1 GLN 182 HA 0.04 -0.03 0.25 -0.75 4.36 3.86 2vcwA1 GLN 182 HB2 0.07 0.08 0.07 -0.04 2.15 2.33 2vcwA1 GLN 182 HB3 0.03 -0.03 -0.02 -0.04 2.02 1.96 2vcwA1 GLN 182 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.33 2vcwA1 GLN 182 HG3 0.09 0.02 0.04 -0.04 2.39 2.49 2vcwA1 GLN 182 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.84 2vcwA1 GLN 182 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 2vcwA1 ALA 183 H 0.12 0.37 -0.48 -0.55 8.40 7.87 2vcwA1 ALA 183 HA 0.06 0.04 0.49 -0.75 4.34 4.18 2vcwA1 ALA 183 HB3 0.09 -0.01 0.06 -0.04 1.41 1.51 2vcwA1 ILE 184 H 0.17 0.42 -0.25 -0.55 8.25 8.04 2vcwA1 ILE 184 HA 0.18 0.06 0.54 -0.75 4.18 4.20 2vcwA1 ILE 184 HB 0.19 0.02 0.17 -0.04 1.89 2.23 2vcwA1 ILE 184 HG12 0.34 -0.04 0.09 -0.04 1.49 1.84 2vcwA1 ILE 184 HG13 0.34 0.33 0.24 -0.04 1.21 2.08 2vcwA1 ILE 184 HG23 0.33 -0.07 0.00 -0.04 0.93 1.16 2vcwA1 ILE 184 HD13 0.34 -0.04 0.04 -0.04 0.88 1.18 2vcwA1 PRO 185 HA 0.04 0.10 0.36 -0.51 4.44 4.43 2vcwA1 PRO 185 HB2 0.02 -0.01 0.13 -0.04 2.28 2.38 2vcwA1 PRO 185 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2vcwA1 PRO 185 HG2 0.04 0.01 0.13 -0.04 2.03 2.18 2vcwA1 PRO 185 HG3 0.05 0.11 0.15 -0.04 2.03 2.30 2vcwA1 PRO 185 HD2 0.09 0.03 0.25 -0.04 3.68 4.00 2vcwA1 PRO 185 HD3 0.11 0.22 0.36 -0.04 3.65 4.29 2vcwA1 ALA 186 H 0.04 0.13 -0.13 -0.55 8.40 7.90 2vcwA1 ALA 186 HA 0.04 0.08 0.35 -0.75 4.34 4.05 2vcwA1 ALA 186 HB3 0.01 0.04 -0.09 -0.04 1.41 1.34 2vcwA1 VAL 187 H 0.05 0.16 -0.35 -0.55 8.24 7.55 2vcwA1 VAL 187 HA -0.13 0.01 0.50 -0.75 4.13 3.75 2vcwA1 VAL 187 HB -0.04 0.29 0.11 -0.04 2.12 2.44 2vcwA1 VAL 187 HG13 -0.41 -0.02 -0.15 -0.04 0.97 0.34 2vcwA1 VAL 187 HG23 -0.29 -0.05 -0.01 -0.04 0.95 0.56 2vcwA1 ALA 188 H 0.02 0.71 -0.04 -0.55 8.40 8.55 2vcwA1 ALA 188 HA -0.01 0.05 0.40 -0.75 4.34 4.02 2vcwA1 ALA 188 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2vcwA1 ASN 189 H 0.04 0.57 -0.22 -0.55 8.53 8.36 2vcwA1 ASN 189 HA 0.02 -0.00 0.39 -0.75 4.76 4.41 2vcwA1 ASN 189 HB2 0.04 0.05 0.10 -0.04 2.88 3.02 2vcwA1 ASN 189 HB3 0.08 0.11 0.10 -0.04 2.79 3.04 2vcwA1 ASN 189 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 2vcwA1 ASN 189 HD22 0.02 -0.01 0.02 -0.04 7.74 7.74 2vcwA1 TRP 190 H 0.18 0.42 -0.19 -0.55 7.97 7.83 2vcwA1 TRP 190 HA -0.02 -0.00 0.44 -0.75 4.62 4.28 2vcwA1 TRP 190 HB2 -0.03 0.00 0.11 -0.04 3.23 3.27 2vcwA1 TRP 190 HB3 -0.18 0.09 0.19 -0.04 3.23 3.30 2vcwA1 TRP 190 HD1 -0.31 0.00 -0.14 -0.04 7.22 6.74 2vcwA1 TRP 190 HE1 0.24 -0.06 -0.12 -0.04 10.20 10.22 2vcwA1 TRP 190 HE3 0.04 0.02 -0.00 -0.04 7.59 7.61 2vcwA1 TRP 190 HZ2 0.13 -0.03 -0.06 -0.04 7.44 7.44 2vcwA1 TRP 190 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.08 2vcwA1 TRP 190 HH2 0.10 -0.00 -0.03 -0.04 7.19 7.22 2vcwA1 ILE 191 H -0.07 0.68 -0.08 -0.55 8.25 8.23 2vcwA1 ILE 191 HA -0.42 -0.03 0.33 -0.75 4.18 3.30 2vcwA1 ILE 191 HB -0.08 0.14 0.07 -0.04 1.89 1.98 2vcwA1 ILE 191 HG12 -0.01 -0.08 -0.02 -0.04 1.49 1.33 2vcwA1 ILE 191 HG13 -0.11 0.13 0.02 -0.04 1.21 1.21 2vcwA1 ILE 191 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.70 2vcwA1 ILE 191 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.76 2vcwA1 LYS 192 H -0.12 0.35 -0.38 -0.55 8.42 7.72 2vcwA1 LYS 192 HA -0.11 0.02 0.51 -0.75 4.32 3.99 2vcwA1 LYS 192 HB2 -0.05 0.06 0.11 -0.04 1.87 1.94 2vcwA1 LYS 192 HB3 -0.06 0.11 0.15 -0.04 1.79 1.96 2vcwA1 LYS 192 HG2 -0.06 -0.01 -0.11 -0.04 1.46 1.25 2vcwA1 LYS 192 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.36 2vcwA1 LYS 192 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2vcwA1 LYS 192 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2vcwA1 LYS 192 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.87 2vcwA1 LYS 192 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2vcwA1 ARG 193 H -0.20 0.37 -0.08 -0.55 8.46 8.00 2vcwA1 ARG 193 HA -0.14 0.12 0.60 -0.75 4.34 4.16 2vcwA1 ARG 193 HB2 -0.05 -0.09 0.08 -0.04 1.90 1.80 2vcwA1 ARG 193 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.69 2vcwA1 ARG 193 HG2 -0.04 0.26 0.17 -0.04 1.67 2.03 2vcwA1 ARG 193 HG3 -0.03 -0.04 -0.11 -0.04 1.67 1.45 2vcwA1 ARG 193 HD2 0.11 -0.07 -0.04 -0.04 3.22 3.18 2vcwA1 ARG 193 HD3 0.06 -0.03 -0.04 -0.04 3.22 3.17 2vcwA1 ARG 194 H -0.73 0.42 -0.15 -0.55 8.46 7.44 2vcwA1 ARG 194 HA -0.73 -0.02 0.39 -0.75 4.34 3.24 2vcwA1 ARG 194 HB2 -0.68 -0.08 0.02 -0.04 1.90 1.12 2vcwA1 ARG 194 HB3 -2.41 0.02 0.02 -0.04 1.80 -0.61 2vcwA1 ARG 194 HG2 -0.53 0.20 -0.03 -0.04 1.67 1.28 2vcwA1 ARG 194 HG3 -0.30 0.08 -0.35 -0.04 1.67 1.06 2vcwA1 ARG 194 HD2 -0.06 -0.09 -0.08 -0.04 3.22 2.95 2vcwA1 ARG 194 HD3 -0.49 -0.06 -0.12 -0.04 3.22 2.51 2vcwA1 PRO 195 HA -0.08 0.04 0.49 -0.51 4.44 4.39 2vcwA1 PRO 195 HB2 0.01 -0.06 -0.09 -0.04 2.28 2.09 2vcwA1 PRO 195 HB3 -0.01 0.01 0.01 -0.04 2.02 1.98 2vcwA1 PRO 195 HG2 0.06 -0.02 0.03 -0.04 2.03 2.07 2vcwA1 PRO 195 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2vcwA1 PRO 195 HD2 -0.01 0.03 0.14 -0.04 3.68 3.79 2vcwA1 PRO 195 HD3 -0.09 0.17 0.19 -0.04 3.65 3.88 2vcwA1 GLN 196 H -0.06 0.10 0.14 -0.55 8.47 8.10 2vcwA1 GLN 196 HA -0.07 0.14 0.61 -0.75 4.36 4.28 2vcwA1 GLN 196 HB2 -0.07 0.10 0.10 -0.04 2.15 2.24 2vcwA1 GLN 196 HB3 -0.05 -0.08 0.13 -0.04 2.02 1.99 2vcwA1 GLN 196 HG2 -0.06 0.06 0.01 -0.04 2.40 2.37 2vcwA1 GLN 196 HG3 -0.05 -0.02 -0.01 -0.04 2.39 2.27 2vcwA1 GLN 196 HE21 -0.05 -0.09 -0.23 -0.04 6.97 6.56 2vcwA1 GLN 196 HE22 -0.05 0.06 -0.09 -0.04 7.69 7.57 2vcwA1 THR 197 H -0.04 0.33 0.17 -0.55 8.28 8.20 2vcwA1 THR 197 HA -0.02 0.13 0.76 -0.75 4.39 4.50 2vcwA1 THR 197 HB -0.01 -0.14 0.07 -0.04 4.32 4.20 2vcwA1 THR 197 HG23 0.00 0.02 -0.45 -0.04 1.22 0.75 2vcwA1 LYS 198 H -0.03 0.10 0.13 -0.55 8.42 8.08 2vcwA1 LYS 198 HA -0.06 0.15 0.51 -0.75 4.32 4.16 2vcwA1 LYS 198 HB2 -0.04 0.01 0.12 -0.04 1.87 1.93 2vcwA1 LYS 198 HB3 -0.01 -0.08 0.14 -0.04 1.79 1.80 2vcwA1 LYS 198 HG2 -0.08 0.00 -0.15 -0.04 1.46 1.19 2vcwA1 LYS 198 HG3 -0.12 0.05 0.06 -0.04 1.46 1.40 2vcwA1 LYS 198 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2vcwA1 LYS 198 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2vcwA1 LYS 198 HE2 -0.21 -0.00 -0.05 -0.04 2.99 2.68 2vcwA1 LYS 198 HE3 -0.23 0.06 -0.02 -0.04 2.99 2.75 2vcwA1 LEU 199 H -0.01 0.04 -0.08 -0.55 8.37 7.77 2vcwA1 LEU 199 HA -0.02 0.37 0.72 -0.75 4.35 4.66 2vcwA1 LEU 199 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.62 2vcwA1 LEU 199 HB3 -0.12 -0.01 0.06 -0.04 1.64 1.53 2vcwA1 LEU 199 HG 0.09 -0.06 -0.14 -0.04 1.64 1.49 2vcwA1 LEU 199 HD13 0.11 0.01 -0.01 -0.04 0.93 1.01 2vcwA1 LEU 199 HD23 0.34 0.06 -0.09 -0.04 0.89 1.16