============================================================================= 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. HIS 4 0.900 9.837 -24.705 -13.824 -99.200 -91.000 TYR 9 0.840 8.442 -21.325 -12.125 -99.200 -91.000 HIS 22 0.900 0.691 -16.312 -26.885 -99.200 -91.000 PHE 31 1.000 -4.613 -18.570 -22.268 -99.200 -91.000 PHE 34 1.000 4.530 -13.227 -24.272 -99.200 -91.000 PHE 52 1.000 1.972 -5.139 -28.426 -99.200 -91.000 PHE 56 1.000 -1.393 -7.470 -17.765 -99.200 -91.000 PHE 57 1.000 3.194 -2.492 -11.899 -99.200 -91.000 PHE 58 1.000 5.315 -7.247 -18.967 -99.200 -91.000 PHE 67 1.000 20.232 -6.954 -15.038 -99.200 -91.000 TYR 88 0.840 17.358 -4.851 0.031 -99.200 -91.000 PHE 94 1.000 16.668 -5.990 -17.943 -99.200 -91.000 PHE 98 1.000 11.725 1.277 -23.495 -99.200 -91.000 PHE 119 1.000 -4.949 -11.245 -31.433 -99.200 -91.000 PHE 124 1.000 -7.720 3.636 -32.235 -99.200 -91.000 PHE 128 1.000 -5.592 2.391 -27.496 -99.200 -91.000 PHE 137 1.000 -1.929 -9.132 -22.760 -99.200 -91.000 PHE 139 1.000 -2.450 -5.230 -30.741 -99.200 -91.000 TRP 148 1.040 -8.100 -2.944 -39.200 -99.200 -91.000 TRP6 148 1.020 -10.200 -4.027 -39.378 -99.200 -91.000 TYR 150 0.840 -5.371 -6.265 -34.598 -99.200 -91.000 TYR 152 0.840 -4.724 -13.365 -26.324 -99.200 -91.000 HIS 153 0.900 -10.279 -11.035 -20.744 -99.200 -91.000 PHE 154 1.000 -5.013 -14.721 -20.116 -99.200 -91.000 HIS 156 0.900 -13.182 -17.949 -14.119 -99.200 -91.000 PHE 163 1.000 -12.816 -8.656 -25.060 -99.200 -91.000 PHE 167 1.000 -12.895 -5.635 -29.643 -99.200 -91.000 PHE 181 1.000 6.805 -1.746 -35.771 -99.200 -91.000 TRP 193 1.040 -2.207 4.040 -31.289 -99.200 -91.000 TRP6 193 1.020 -2.281 4.095 -33.653 -99.200 -91.000 PHE 197 1.000 6.528 3.061 -23.898 -99.200 -91.000 TYR 199 0.840 5.236 0.025 -28.945 -99.200 -91.000 PHE 212 1.000 16.247 3.178 -14.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yvsA1 MET 1 HA 0.02 -0.05 0.30 -0.75 4.52 4.04 2yvsA1 MET 1 HB2 0.03 0.17 0.11 -0.04 2.15 2.41 2yvsA1 MET 1 HB3 0.02 -0.13 0.12 -0.04 2.03 2.00 2yvsA1 MET 1 HG2 0.00 -0.04 -0.02 -0.04 2.63 2.54 2yvsA1 MET 1 HG3 -0.00 -0.00 -0.32 -0.04 2.56 2.20 2yvsA1 MET 1 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.93 2yvsA1 GLU 2 H 0.05 0.64 0.30 -0.55 8.60 9.05 2yvsA1 GLU 2 HA -0.03 0.18 0.98 -0.75 4.29 4.66 2yvsA1 GLU 2 HB2 0.15 -0.06 0.15 -0.04 2.09 2.28 2yvsA1 GLU 2 HB3 -0.06 -0.00 -0.04 -0.04 1.99 1.84 2yvsA1 GLU 2 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 2yvsA1 GLU 2 HG3 0.05 -0.03 -0.05 -0.04 2.34 2.27 2yvsA1 VAL 3 H -0.09 0.22 0.13 -0.55 8.24 7.95 2yvsA1 VAL 3 HA -0.03 0.16 0.91 -0.75 4.13 4.41 2yvsA1 VAL 3 HB -0.09 -0.01 0.17 -0.04 2.12 2.14 2yvsA1 VAL 3 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.64 2yvsA1 VAL 3 HG23 -0.06 0.04 -0.14 -0.04 0.95 0.76 2yvsA1 HIS 4 H -0.08 0.66 0.23 -0.55 8.41 8.67 2yvsA1 HIS 4 HA -0.24 0.10 0.76 -0.75 4.63 4.50 2yvsA1 HIS 4 HB2 -1.29 0.17 0.15 -0.04 3.26 2.26 2yvsA1 HIS 4 HB3 -0.67 -0.10 0.09 -0.04 3.20 2.47 2yvsA1 HIS 4 HD2 -0.23 0.13 -0.25 -0.04 6.97 6.58 2yvsA1 HIS 4 HE1 0.04 0.01 -0.07 -0.04 7.75 7.69 2yvsA1 ALA 5 H -0.13 0.35 -0.20 -0.55 8.40 7.87 2yvsA1 ALA 5 HA -0.08 0.09 0.30 -0.75 4.34 3.90 2yvsA1 ALA 5 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 2yvsA1 ALA 6 H -0.06 0.09 -0.07 -0.55 8.40 7.82 2yvsA1 ALA 6 HA -0.02 0.12 0.41 -0.75 4.34 4.10 2yvsA1 ALA 6 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 2yvsA1 ASP 7 H -0.03 0.09 -0.36 -0.55 8.40 7.55 2yvsA1 ASP 7 HA 0.07 0.16 0.73 -0.75 4.63 4.83 2yvsA1 ASP 7 HB2 0.03 -0.01 0.01 -0.04 2.71 2.70 2yvsA1 ASP 7 HB3 0.30 0.03 0.08 -0.04 2.70 3.07 2yvsA1 GLN 8 H -0.02 0.21 -0.44 -0.55 8.47 7.67 2yvsA1 GLN 8 HA -0.02 0.01 0.33 -0.75 4.36 3.93 2yvsA1 GLN 8 HB2 0.05 0.06 -0.05 -0.04 2.15 2.16 2yvsA1 GLN 8 HB3 0.02 0.12 0.21 -0.04 2.02 2.32 2yvsA1 GLN 8 HG2 -0.01 0.07 0.03 -0.04 2.40 2.45 2yvsA1 GLN 8 HG3 0.01 0.03 -0.23 -0.04 2.39 2.16 2yvsA1 GLN 8 HE21 0.01 -0.08 0.01 -0.04 6.97 6.87 2yvsA1 GLN 8 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 2yvsA1 TYR 9 H -0.12 0.41 0.05 -0.55 8.29 8.08 2yvsA1 TYR 9 HA -0.02 0.17 0.72 -0.75 4.56 4.68 2yvsA1 TYR 9 HB2 -0.05 0.02 0.02 -0.04 3.06 3.01 2yvsA1 TYR 9 HB3 -0.03 0.12 -0.14 -0.04 2.98 2.88 2yvsA1 TYR 9 HD2 -0.09 0.13 -0.32 -0.04 7.15 6.82 2yvsA1 TYR 9 HE2 -0.37 -0.01 -0.11 -0.04 6.85 6.31 2yvsA1 LEU 10 H 0.17 0.75 0.33 -0.55 8.37 9.07 2yvsA1 LEU 10 HA 0.05 0.16 1.06 -0.75 4.35 4.86 2yvsA1 LEU 10 HB2 0.00 0.01 -0.15 -0.04 1.64 1.46 2yvsA1 LEU 10 HB3 0.06 0.00 0.01 -0.04 1.64 1.67 2yvsA1 LEU 10 HG 0.07 0.00 -0.51 -0.04 1.64 1.16 2yvsA1 LEU 10 HD13 0.01 0.04 -0.20 -0.04 0.93 0.74 2yvsA1 LEU 10 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.72 2yvsA1 VAL 11 H 0.12 0.69 0.34 -0.55 8.24 8.84 2yvsA1 VAL 11 HA 0.09 0.25 1.05 -0.75 4.13 4.77 2yvsA1 VAL 11 HB 0.14 -0.06 0.19 -0.04 2.12 2.35 2yvsA1 VAL 11 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.89 2yvsA1 VAL 11 HG23 0.14 0.00 -0.13 -0.04 0.95 0.92 2yvsA1 ALA 12 H 0.05 0.60 0.31 -0.55 8.40 8.82 2yvsA1 ALA 12 HA 0.04 0.18 0.87 -0.75 4.34 4.67 2yvsA1 ALA 12 HB3 0.05 0.01 -0.07 -0.04 1.41 1.36 2yvsA1 PRO 13 HA 0.01 0.29 0.69 -0.51 4.44 4.92 2yvsA1 PRO 13 HB2 0.00 -0.16 0.06 -0.04 2.28 2.14 2yvsA1 PRO 13 HB3 0.00 0.11 0.19 -0.04 2.02 2.28 2yvsA1 PRO 13 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 2yvsA1 PRO 13 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2yvsA1 PRO 13 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 2yvsA1 PRO 13 HD3 0.02 0.22 0.27 -0.04 3.65 4.12 2yvsA1 GLY 14 H 0.00 0.55 -0.04 -0.55 8.43 8.40 2yvsA1 GLY 14 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 2yvsA1 GLY 14 HA3 0.01 0.41 0.28 -0.51 4.01 4.20 2yvsA1 GLU 15 H -0.00 0.09 -0.29 -0.55 8.60 7.85 2yvsA1 GLU 15 HA -0.02 0.18 0.56 -0.75 4.29 4.26 2yvsA1 GLU 15 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.11 2yvsA1 GLU 15 HB3 -0.01 0.03 0.03 -0.04 1.99 2.01 2yvsA1 GLU 15 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.24 2yvsA1 GLU 15 HG3 -0.01 0.01 -0.20 -0.04 2.34 2.11 2yvsA1 ALA 16 H -0.01 0.46 -0.39 -0.55 8.40 7.91 2yvsA1 ALA 16 HA -0.01 0.01 0.40 -0.75 4.34 3.99 2yvsA1 ALA 16 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2yvsA1 ASP 17 H -0.01 0.11 0.21 -0.55 8.40 8.16 2yvsA1 ASP 17 HA -0.07 0.11 0.63 -0.75 4.63 4.55 2yvsA1 ASP 17 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 2yvsA1 ASP 17 HB3 -0.04 -0.11 0.11 -0.04 2.70 2.62 2yvsA1 LEU 18 H -0.12 0.17 0.18 -0.55 8.37 8.05 2yvsA1 LEU 18 HA -0.12 0.15 0.36 -0.75 4.35 3.98 2yvsA1 LEU 18 HB2 -0.17 -0.16 0.18 -0.04 1.64 1.45 2yvsA1 LEU 18 HB3 -0.02 0.14 -0.13 -0.04 1.64 1.58 2yvsA1 LEU 18 HG -1.19 0.08 -0.05 -0.04 1.64 0.45 2yvsA1 LEU 18 HD13 -0.56 -0.02 -0.22 -0.04 0.93 0.09 2yvsA1 LEU 18 HD23 -0.34 0.07 0.05 -0.04 0.89 0.62 2yvsA1 LEU 19 H 0.00 0.04 -0.15 -0.55 8.37 7.72 2yvsA1 LEU 19 HA 0.13 0.17 0.47 -0.75 4.35 4.37 2yvsA1 LEU 19 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.54 2yvsA1 LEU 19 HB3 0.01 0.07 -0.11 -0.04 1.64 1.57 2yvsA1 LEU 19 HG -0.03 0.06 -0.08 -0.04 1.64 1.55 2yvsA1 LEU 19 HD13 -0.06 0.03 -0.38 -0.04 0.93 0.48 2yvsA1 LEU 19 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2yvsA1 GLU 20 H 0.03 0.06 -0.39 -0.55 8.60 7.76 2yvsA1 GLU 20 HA 0.03 0.11 0.50 -0.75 4.29 4.17 2yvsA1 GLU 20 HB2 0.01 0.08 0.06 -0.04 2.09 2.20 2yvsA1 GLU 20 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 2yvsA1 GLU 20 HG2 0.01 -0.09 0.21 -0.04 2.34 2.43 2yvsA1 GLU 20 HG3 0.02 0.14 -0.07 -0.04 2.34 2.40 2yvsA1 VAL 21 H 0.09 0.35 -0.30 -0.55 8.24 7.83 2yvsA1 VAL 21 HA 0.03 0.07 0.30 -0.75 4.13 3.77 2yvsA1 VAL 21 HB 0.31 0.16 0.07 -0.04 2.12 2.62 2yvsA1 VAL 21 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 2yvsA1 VAL 21 HG23 0.13 0.02 -0.10 -0.04 0.95 0.96 2yvsA1 HIS 22 H 0.18 0.29 -0.27 -0.55 8.41 8.07 2yvsA1 HIS 22 HA -0.07 0.09 0.34 -0.75 4.63 4.24 2yvsA1 HIS 22 HB2 0.01 -0.02 0.13 -0.04 3.26 3.34 2yvsA1 HIS 22 HB3 -0.03 -0.01 -0.08 -0.04 3.20 3.04 2yvsA1 HIS 22 HD2 0.17 0.10 -0.14 -0.04 6.97 7.05 2yvsA1 HIS 22 HE1 -0.05 0.03 -0.05 -0.04 7.75 7.63 2yvsA1 ALA 23 H 0.08 0.48 -0.23 -0.55 8.40 8.19 2yvsA1 ALA 23 HA 0.02 0.00 0.41 -0.75 4.34 4.02 2yvsA1 ALA 23 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 2yvsA1 ARG 24 H -0.00 0.47 -0.30 -0.55 8.46 8.07 2yvsA1 ARG 24 HA -0.03 0.01 0.40 -0.75 4.34 3.96 2yvsA1 ARG 24 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 2yvsA1 ARG 24 HB3 -0.03 0.12 0.08 -0.04 1.80 1.92 2yvsA1 ARG 24 HG2 -0.02 -0.03 -0.08 -0.04 1.67 1.50 2yvsA1 ARG 24 HG3 -0.05 -0.02 -0.13 -0.04 1.67 1.43 2yvsA1 ARG 24 HD2 -0.04 0.02 0.10 -0.04 3.22 3.27 2yvsA1 ARG 24 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 2yvsA1 LEU 25 H -0.08 0.32 -0.37 -0.55 8.37 7.69 2yvsA1 LEU 25 HA -0.13 0.09 0.70 -0.75 4.35 4.26 2yvsA1 LEU 25 HB2 -0.23 0.04 0.06 -0.04 1.64 1.46 2yvsA1 LEU 25 HB3 -0.29 0.08 0.09 -0.04 1.64 1.48 2yvsA1 LEU 25 HG -0.13 0.09 -0.12 -0.04 1.64 1.44 2yvsA1 LEU 25 HD13 -0.27 -0.03 -0.23 -0.04 0.93 0.36 2yvsA1 LEU 25 HD23 -0.13 -0.02 -0.18 -0.04 0.89 0.52 2yvsA1 ALA 26 H -0.06 0.31 -0.22 -0.55 8.40 7.88 2yvsA1 ALA 26 HA -0.09 -0.09 0.44 -0.75 4.34 3.85 2yvsA1 ALA 26 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2yvsA1 GLY 27 H -0.10 0.07 0.23 -0.55 8.43 8.08 2yvsA1 GLY 27 HA2 -0.04 -0.04 0.36 -0.51 4.01 3.78 2yvsA1 GLY 27 HA3 -0.04 0.14 0.55 -0.51 4.01 4.15 2yvsA1 THR 28 H -0.18 0.58 -0.09 -0.55 8.28 8.04 2yvsA1 THR 28 HA -0.09 0.16 0.72 -0.75 4.39 4.43 2yvsA1 THR 28 HB -0.12 -0.09 0.10 -0.04 4.32 4.17 2yvsA1 THR 28 HG23 -0.10 0.03 -0.12 -0.04 1.22 0.99 2yvsA1 GLY 29 H -0.24 0.05 -0.02 -0.55 8.43 7.67 2yvsA1 GLY 29 HA2 -0.09 0.14 0.37 -0.51 4.01 3.92 2yvsA1 GLY 29 HA3 -0.06 0.08 0.55 -0.51 4.01 4.07 2yvsA1 LEU 30 H -0.38 0.09 -0.28 -0.55 8.37 7.25 2yvsA1 LEU 30 HA -0.17 0.23 0.72 -0.75 4.35 4.38 2yvsA1 LEU 30 HB2 -0.19 -0.04 -0.13 -0.04 1.64 1.25 2yvsA1 LEU 30 HB3 -0.19 -0.01 -0.25 -0.04 1.64 1.15 2yvsA1 LEU 30 HG -0.08 -0.00 -0.24 -0.04 1.64 1.28 2yvsA1 LEU 30 HD13 -0.05 0.02 -0.28 -0.04 0.93 0.58 2yvsA1 LEU 30 HD23 -0.08 0.04 -0.07 -0.04 0.89 0.74 2yvsA1 PHE 31 H -0.16 0.65 0.21 -0.55 8.34 8.49 2yvsA1 PHE 31 HA -0.35 0.20 0.97 -0.75 4.62 4.69 2yvsA1 PHE 31 HB2 -1.55 0.01 0.01 -0.04 3.15 1.58 2yvsA1 PHE 31 HB3 -0.73 0.10 -0.04 -0.04 3.06 2.36 2yvsA1 PHE 31 HD2 -0.33 0.14 -0.19 -0.04 7.28 6.85 2yvsA1 PHE 31 HE2 -0.02 0.00 -0.14 -0.04 7.38 7.18 2yvsA1 PHE 31 HZ -0.03 -0.06 -0.25 -0.04 7.32 6.95 2yvsA1 PRO 32 HA -0.19 0.20 0.52 -0.51 4.44 4.47 2yvsA1 PRO 32 HB2 -1.46 0.01 -0.03 -0.04 2.28 0.76 2yvsA1 PRO 32 HB3 -0.49 -0.01 -0.05 -0.04 2.02 1.44 2yvsA1 PRO 32 HG2 -1.08 0.17 -0.00 -0.04 2.03 1.08 2yvsA1 PRO 32 HG3 -1.31 -0.02 -0.08 -0.04 2.03 0.57 2yvsA1 PRO 32 HD2 -0.29 0.08 0.18 -0.04 3.68 3.61 2yvsA1 PRO 32 HD3 -0.47 0.16 0.06 -0.04 3.65 3.36 2yvsA1 PRO 33 HA 0.58 0.13 0.49 -0.51 4.44 5.13 2yvsA1 PRO 33 HB2 0.61 -0.03 0.20 -0.04 2.28 3.02 2yvsA1 PRO 33 HB3 0.23 0.06 0.11 -0.04 2.02 2.38 2yvsA1 PRO 33 HG2 0.62 -0.03 -0.05 -0.04 2.03 2.53 2yvsA1 PRO 33 HG3 0.15 0.07 0.05 -0.04 2.03 2.26 2yvsA1 PRO 33 HD2 0.02 -0.00 0.12 -0.04 3.68 3.77 2yvsA1 PRO 33 HD3 0.05 0.41 0.20 -0.04 3.65 4.27 2yvsA1 PHE 34 H -0.20 0.46 -0.64 -0.55 8.34 7.41 2yvsA1 PHE 34 HA -0.35 0.15 0.45 -0.75 4.62 4.12 2yvsA1 PHE 34 HB2 -0.02 0.06 0.01 -0.04 3.15 3.16 2yvsA1 PHE 34 HB3 0.12 0.05 -0.01 -0.04 3.06 3.18 2yvsA1 PHE 34 HD2 0.17 0.16 -0.34 -0.04 7.28 7.23 2yvsA1 PHE 34 HE2 0.05 0.09 -0.05 -0.04 7.38 7.43 2yvsA1 PHE 34 HZ -0.04 -0.04 -0.08 -0.04 7.32 7.12 2yvsA1 PRO 35 HA -0.72 0.14 0.42 -0.51 4.44 3.78 2yvsA1 PRO 35 HB2 -0.44 0.04 -0.12 -0.04 2.28 1.71 2yvsA1 PRO 35 HB3 -0.30 0.02 -0.05 -0.04 2.02 1.65 2yvsA1 PRO 35 HG2 0.02 -0.04 -0.17 -0.04 2.03 1.80 2yvsA1 PRO 35 HG3 -0.10 0.05 -0.14 -0.04 2.03 1.80 2yvsA1 PRO 35 HD2 0.03 0.07 0.13 -0.04 3.68 3.87 2yvsA1 PRO 35 HD3 -1.00 0.23 0.07 -0.04 3.65 2.91 2yvsA1 PRO 36 HA -0.70 0.07 0.36 -0.51 4.44 3.67 2yvsA1 PRO 36 HB2 -0.55 -0.02 0.18 -0.04 2.28 1.85 2yvsA1 PRO 36 HB3 -0.55 0.01 0.10 -0.04 2.02 1.54 2yvsA1 PRO 36 HG2 -0.96 0.05 0.01 -0.04 2.03 1.08 2yvsA1 PRO 36 HG3 -1.08 0.07 -0.00 -0.04 2.03 0.97 2yvsA1 PRO 36 HD2 -1.91 0.11 0.01 -0.04 3.68 1.85 2yvsA1 PRO 36 HD3 -2.34 0.12 0.11 -0.04 3.65 1.50 2yvsA1 VAL 37 H -0.13 0.69 -0.11 -0.55 8.24 8.13 2yvsA1 VAL 37 HA -0.09 0.20 0.90 -0.75 4.13 4.39 2yvsA1 VAL 37 HB -0.15 0.02 -0.12 -0.04 2.12 1.83 2yvsA1 VAL 37 HG13 -0.32 -0.00 -0.28 -0.04 0.97 0.33 2yvsA1 VAL 37 HG23 0.04 -0.01 -0.42 -0.04 0.95 0.51 2yvsA1 GLU 38 H -0.10 0.73 0.31 -0.55 8.60 8.99 2yvsA1 GLU 38 HA -0.15 -0.00 0.66 -0.75 4.29 4.05 2yvsA1 GLU 38 HB2 -0.07 0.06 0.15 -0.04 2.09 2.19 2yvsA1 GLU 38 HB3 -0.08 -0.16 0.21 -0.04 1.99 1.92 2yvsA1 GLU 38 HG2 -0.06 0.04 0.00 -0.04 2.34 2.28 2yvsA1 GLU 38 HG3 -0.10 0.07 -0.12 -0.04 2.34 2.15 2yvsA1 LEU 39 H -0.23 0.18 0.22 -0.55 8.37 7.99 2yvsA1 LEU 39 HA -0.27 0.13 0.67 -0.75 4.35 4.13 2yvsA1 LEU 39 HB2 -0.42 -0.01 -0.04 -0.04 1.64 1.13 2yvsA1 LEU 39 HB3 -0.51 0.11 -0.03 -0.04 1.64 1.17 2yvsA1 LEU 39 HG -0.61 -0.01 -0.64 -0.04 1.64 0.35 2yvsA1 LEU 39 HD13 -1.27 0.01 -0.13 -0.04 0.93 -0.50 2yvsA1 LEU 39 HD23 -0.83 0.01 -0.13 -0.04 0.89 -0.09 2yvsA1 PRO 40 HA -0.09 -0.04 0.41 -0.51 4.44 4.21 2yvsA1 PRO 40 HB2 -0.12 -0.04 0.07 -0.04 2.28 2.16 2yvsA1 PRO 40 HB3 -0.05 0.09 0.10 -0.04 2.02 2.12 2yvsA1 PRO 40 HG2 -0.02 0.11 0.02 -0.04 2.03 2.10 2yvsA1 PRO 40 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2yvsA1 PRO 40 HD2 -0.32 0.16 0.11 -0.04 3.68 3.58 2yvsA1 PRO 40 HD3 -0.16 0.10 0.04 -0.04 3.65 3.59 2yvsA1 GLY 41 H -0.08 0.10 0.18 -0.55 8.43 8.09 2yvsA1 GLY 41 HA2 -0.06 0.03 0.37 -0.51 4.01 3.84 2yvsA1 GLY 41 HA3 -0.10 0.20 0.71 -0.51 4.01 4.31 2yvsA1 GLY 42 H -0.13 0.20 -0.07 -0.55 8.43 7.89 2yvsA1 GLY 42 HA2 -0.13 -0.16 0.38 -0.51 4.01 3.58 2yvsA1 GLY 42 HA3 -0.08 0.20 0.31 -0.51 4.01 3.94 2yvsA1 VAL 43 H -0.09 0.61 0.16 -0.55 8.24 8.37 2yvsA1 VAL 43 HA -0.23 0.02 0.38 -0.75 4.13 3.56 2yvsA1 VAL 43 HB 0.02 -0.02 -0.05 -0.04 2.12 2.03 2yvsA1 VAL 43 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.72 2yvsA1 VAL 43 HG23 0.00 0.00 -0.08 -0.04 0.95 0.84 2yvsA1 GLY 44 H -0.03 0.71 0.11 -0.55 8.43 8.68 2yvsA1 GLY 44 HA2 0.04 -0.01 0.42 -0.51 4.01 3.96 2yvsA1 GLY 44 HA3 0.02 0.10 0.38 -0.51 4.01 4.00 2yvsA1 GLY 45 H -0.06 0.61 -0.21 -0.55 8.43 8.23 2yvsA1 GLY 45 HA2 -0.06 0.01 0.42 -0.51 4.01 3.86 2yvsA1 GLY 45 HA3 -0.10 0.07 0.26 -0.51 4.01 3.73 2yvsA1 LEU 46 H -0.14 0.49 -0.31 -0.55 8.37 7.87 2yvsA1 LEU 46 HA -0.21 0.06 0.29 -0.75 4.35 3.74 2yvsA1 LEU 46 HB2 -0.28 0.02 0.00 -0.04 1.64 1.34 2yvsA1 LEU 46 HB3 -0.16 0.10 0.10 -0.04 1.64 1.63 2yvsA1 LEU 46 HG -0.24 -0.09 -0.28 -0.04 1.64 0.99 2yvsA1 LEU 46 HD13 -0.18 -0.02 -0.08 -0.04 0.93 0.62 2yvsA1 LEU 46 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 2yvsA1 VAL 47 H 0.02 0.58 -0.21 -0.55 8.24 8.08 2yvsA1 VAL 47 HA 0.29 0.02 0.43 -0.75 4.13 4.11 2yvsA1 VAL 47 HB 0.15 0.11 0.16 -0.04 2.12 2.50 2yvsA1 VAL 47 HG13 0.27 -0.01 -0.15 -0.04 0.97 1.03 2yvsA1 VAL 47 HG23 0.22 0.02 -0.01 -0.04 0.95 1.13 2yvsA1 ALA 48 H 0.02 0.58 -0.13 -0.55 8.40 8.32 2yvsA1 ALA 48 HA -0.23 0.03 0.44 -0.75 4.34 3.83 2yvsA1 ALA 48 HB3 -0.12 0.00 0.12 -0.04 1.41 1.36 2yvsA1 ARG 49 H -0.30 0.50 -0.25 -0.55 8.46 7.86 2yvsA1 ARG 49 HA -1.60 0.06 0.52 -0.75 4.34 2.56 2yvsA1 ARG 49 HB2 -0.27 0.02 0.05 -0.04 1.90 1.66 2yvsA1 ARG 49 HB3 -0.24 0.00 0.10 -0.04 1.80 1.62 2yvsA1 ARG 49 HG2 -0.58 -0.02 0.01 -0.04 1.67 1.04 2yvsA1 ARG 49 HG3 -0.32 0.15 0.03 -0.04 1.67 1.50 2yvsA1 ARG 49 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 2yvsA1 ARG 49 HD3 -0.14 0.05 0.02 -0.04 3.22 3.11 2yvsA1 GLY 50 H -0.17 0.26 -0.53 -0.55 8.43 7.45 2yvsA1 GLY 50 HA2 0.05 -0.03 0.28 -0.51 4.01 3.79 2yvsA1 GLY 50 HA3 -0.03 0.11 0.55 -0.51 4.01 4.13 2yvsA1 GLY 51 H -0.44 0.55 0.02 -0.55 8.43 8.02 2yvsA1 GLY 51 HA2 -1.18 -0.03 0.29 -0.51 4.01 2.58 2yvsA1 GLY 51 HA3 -1.29 0.12 0.69 -0.51 4.01 3.01 2yvsA1 PHE 52 H -0.11 0.28 0.18 -0.55 8.34 8.13 2yvsA1 PHE 52 HA -0.04 0.18 0.89 -0.75 4.62 4.90 2yvsA1 PHE 52 HB2 -0.25 0.06 -0.08 -0.04 3.15 2.84 2yvsA1 PHE 52 HB3 -0.19 -0.02 0.07 -0.04 3.06 2.88 2yvsA1 PHE 52 HD2 -0.20 0.02 -0.06 -0.04 7.28 7.00 2yvsA1 PHE 52 HE2 -0.45 -0.02 -0.17 -0.04 7.38 6.70 2yvsA1 PHE 52 HZ -1.50 0.00 -0.16 -0.04 7.32 5.62 2yvsA1 ALA 53 H -0.30 0.13 0.14 -0.55 8.40 7.82 2yvsA1 ALA 53 HA -0.26 0.05 0.46 -0.75 4.34 3.84 2yvsA1 ALA 53 HB3 -0.65 0.01 -0.11 -0.04 1.41 0.62 2yvsA1 GLN 54 H -0.13 -0.01 -0.41 -0.55 8.47 7.38 2yvsA1 GLN 54 HA -0.42 0.26 0.60 -0.75 4.36 4.06 2yvsA1 GLN 54 HB2 -1.84 -0.10 0.15 -0.04 2.15 0.32 2yvsA1 GLN 54 HB3 -0.40 0.04 0.09 -0.04 2.02 1.71 2yvsA1 GLN 54 HG2 -0.33 -0.02 -0.10 -0.04 2.40 1.91 2yvsA1 GLN 54 HG3 -0.43 0.12 0.11 -0.04 2.39 2.15 2yvsA1 GLN 54 HE21 -0.20 0.36 0.10 -0.04 6.97 7.19 2yvsA1 GLN 54 HE22 -0.14 -0.11 0.11 -0.04 7.69 7.50 2yvsA1 THR 55 H -0.38 0.36 0.31 -0.55 8.28 8.02 2yvsA1 THR 55 HA -0.14 0.14 0.82 -0.75 4.39 4.46 2yvsA1 THR 55 HB -0.06 -0.08 0.12 -0.04 4.32 4.26 2yvsA1 THR 55 HG23 -0.09 0.01 -0.20 -0.04 1.22 0.89 2yvsA1 PHE 56 H -0.72 0.04 0.09 -0.55 8.34 7.20 2yvsA1 PHE 56 HA 0.00 0.19 0.78 -0.75 4.62 4.83 2yvsA1 PHE 56 HB2 0.01 -0.05 0.06 -0.04 3.15 3.12 2yvsA1 PHE 56 HB3 -0.09 0.06 -0.05 -0.04 3.06 2.94 2yvsA1 PHE 56 HD2 -0.14 0.07 -0.27 -0.04 7.28 6.90 2yvsA1 PHE 56 HE2 -0.57 0.08 -0.04 -0.04 7.38 6.81 2yvsA1 PHE 56 HZ 0.30 0.07 -0.06 -0.04 7.32 7.60 2yvsA1 PHE 57 H 0.39 0.14 0.08 -0.55 8.34 8.40 2yvsA1 PHE 57 HA 0.05 0.13 0.51 -0.75 4.62 4.56 2yvsA1 PHE 57 HB2 0.06 0.03 0.12 -0.04 3.15 3.32 2yvsA1 PHE 57 HB3 0.10 -0.03 0.20 -0.04 3.06 3.30 2yvsA1 PHE 57 HD2 0.04 -0.01 -0.00 -0.04 7.28 7.27 2yvsA1 PHE 57 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 2yvsA1 PHE 57 HZ 0.05 0.03 -0.02 -0.04 7.32 7.34 2yvsA1 PHE 58 H -0.12 0.31 0.24 -0.55 8.34 8.22 2yvsA1 PHE 58 HA 0.21 0.03 0.32 -0.75 4.62 4.43 2yvsA1 PHE 58 HB2 -0.25 -0.01 0.14 -0.04 3.15 2.99 2yvsA1 PHE 58 HB3 -0.21 0.17 0.14 -0.04 3.06 3.12 2yvsA1 PHE 58 HD2 0.09 0.06 -0.14 -0.04 7.28 7.24 2yvsA1 PHE 58 HE2 0.19 0.08 -0.05 -0.04 7.38 7.55 2yvsA1 PHE 58 HZ 0.13 -0.05 -0.15 -0.04 7.32 7.21 2yvsA1 PRO 59 HA -0.18 0.06 0.37 -0.51 4.44 4.18 2yvsA1 PRO 59 HB2 -0.38 -0.02 -0.02 -0.04 2.28 1.82 2yvsA1 PRO 59 HB3 -0.06 0.04 0.06 -0.04 2.02 2.03 2yvsA1 PRO 59 HG2 -0.50 0.07 0.03 -0.04 2.03 1.60 2yvsA1 PRO 59 HG3 -0.10 0.11 0.04 -0.04 2.03 2.04 2yvsA1 PRO 59 HD2 -1.92 0.00 -0.11 -0.04 3.68 1.61 2yvsA1 PRO 59 HD3 -0.32 0.15 0.16 -0.04 3.65 3.61 2yvsA1 ALA 60 H 0.01 0.24 -0.40 -0.55 8.40 7.71 2yvsA1 ALA 60 HA 0.11 0.05 0.43 -0.75 4.34 4.17 2yvsA1 ALA 60 HB3 0.25 0.02 0.06 -0.04 1.41 1.69 2yvsA1 GLU 61 H -0.14 0.61 -0.22 -0.55 8.60 8.30 2yvsA1 GLU 61 HA -0.04 0.06 0.57 -0.75 4.29 4.12 2yvsA1 GLU 61 HB2 -0.30 0.15 0.12 -0.04 2.09 2.01 2yvsA1 GLU 61 HB3 -0.04 -0.03 0.19 -0.04 1.99 2.07 2yvsA1 GLU 61 HG2 0.12 0.06 0.02 -0.04 2.34 2.50 2yvsA1 GLU 61 HG3 0.07 -0.03 0.01 -0.04 2.34 2.35 2yvsA1 VAL 62 H -0.15 0.45 -0.45 -0.55 8.24 7.54 2yvsA1 VAL 62 HA -0.06 0.10 0.96 -0.75 4.13 4.38 2yvsA1 VAL 62 HB -0.04 0.07 0.14 -0.04 2.12 2.25 2yvsA1 VAL 62 HG13 0.04 -0.04 -0.06 -0.04 0.97 0.86 2yvsA1 VAL 62 HG23 -0.27 0.01 -0.08 -0.04 0.95 0.57 2yvsA1 LEU 63 H -0.03 0.47 0.33 -0.55 8.37 8.59 2yvsA1 LEU 63 HA -0.03 0.14 0.66 -0.75 4.35 4.36 2yvsA1 LEU 63 HB2 -0.11 0.04 -0.01 -0.04 1.64 1.51 2yvsA1 LEU 63 HB3 -0.12 -0.23 0.10 -0.04 1.64 1.35 2yvsA1 LEU 63 HG -0.04 0.03 -0.09 -0.04 1.64 1.50 2yvsA1 LEU 63 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.71 2yvsA1 LEU 63 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 2yvsA1 GLY 64 H -0.02 0.52 0.29 -0.55 8.43 8.67 2yvsA1 GLY 64 HA2 -0.00 0.08 0.48 -0.51 4.01 4.06 2yvsA1 GLY 64 HA3 -0.04 0.04 0.36 -0.51 4.01 3.85 2yvsA1 LEU 65 H -0.00 0.63 0.29 -0.55 8.37 8.74 2yvsA1 LEU 65 HA -0.02 0.09 0.46 -0.75 4.35 4.13 2yvsA1 LEU 65 HB2 -0.11 0.08 0.19 -0.04 1.64 1.76 2yvsA1 LEU 65 HB3 -0.01 0.11 0.04 -0.04 1.64 1.74 2yvsA1 LEU 65 HG -0.07 0.01 -0.22 -0.04 1.64 1.32 2yvsA1 LEU 65 HD13 0.06 0.03 -0.11 -0.04 0.93 0.86 2yvsA1 LEU 65 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.72 2yvsA1 THR 66 H -0.05 0.62 0.37 -0.55 8.28 8.67 2yvsA1 THR 66 HA -0.12 0.35 1.12 -0.75 4.39 4.99 2yvsA1 THR 66 HB -0.05 -0.12 0.14 -0.04 4.32 4.25 2yvsA1 THR 66 HG23 -0.10 0.01 -0.20 -0.04 1.22 0.89 2yvsA1 PHE 67 H -0.45 0.55 0.32 -0.55 8.34 8.21 2yvsA1 PHE 67 HA -0.14 0.11 1.15 -0.75 4.62 4.99 2yvsA1 PHE 67 HB2 -0.06 0.11 -0.33 -0.04 3.15 2.82 2yvsA1 PHE 67 HB3 -0.73 -0.09 -0.29 -0.04 3.06 1.91 2yvsA1 PHE 67 HD2 -0.14 0.02 -0.33 -0.04 7.28 6.80 2yvsA1 PHE 67 HE2 0.08 0.03 -0.10 -0.04 7.38 7.34 2yvsA1 PHE 67 HZ 0.11 -0.03 -0.08 -0.04 7.32 7.28 2yvsA1 ARG 68 H 0.15 0.54 0.29 -0.55 8.46 8.90 2yvsA1 ARG 68 HA -0.01 0.24 1.04 -0.75 4.34 4.85 2yvsA1 ARG 68 HB2 0.02 -0.09 0.03 -0.04 1.90 1.82 2yvsA1 ARG 68 HB3 0.07 -0.08 0.20 -0.04 1.80 1.95 2yvsA1 ARG 68 HG2 0.05 0.17 -0.23 -0.04 1.67 1.62 2yvsA1 ARG 68 HG3 0.02 0.11 -0.17 -0.04 1.67 1.58 2yvsA1 ARG 68 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 2yvsA1 ARG 68 HD3 0.03 -0.07 -0.02 -0.04 3.22 3.12 2yvsA1 THR 69 H 0.05 0.66 0.24 -0.55 8.28 8.68 2yvsA1 THR 69 HA 0.26 0.37 0.49 -0.75 4.39 4.76 2yvsA1 THR 69 HB 0.13 0.24 0.15 -0.04 4.32 4.79 2yvsA1 THR 69 HG23 0.14 -0.01 -0.00 -0.04 1.22 1.31 2yvsA1 PRO 70 HA 0.06 0.04 0.43 -0.51 4.44 4.47 2yvsA1 PRO 70 HB2 0.05 0.06 0.03 -0.04 2.28 2.38 2yvsA1 PRO 70 HB3 0.05 -0.02 0.09 -0.04 2.02 2.11 2yvsA1 PRO 70 HG2 0.07 0.22 0.08 -0.04 2.03 2.35 2yvsA1 PRO 70 HG3 0.08 -0.01 -0.03 -0.04 2.03 2.03 2yvsA1 PRO 70 HD2 0.10 0.22 0.18 -0.04 3.68 4.14 2yvsA1 PRO 70 HD3 0.15 0.30 -0.10 -0.04 3.65 3.96 2yvsA1 LYS 71 H 0.05 0.16 -0.30 -0.55 8.42 7.78 2yvsA1 LYS 71 HA 0.03 0.15 0.63 -0.75 4.32 4.37 2yvsA1 LYS 71 HB2 0.03 0.04 0.00 -0.04 1.87 1.90 2yvsA1 LYS 71 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 2yvsA1 LYS 71 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 2yvsA1 LYS 71 HG3 0.03 0.07 -0.03 -0.04 1.46 1.49 2yvsA1 LYS 71 HD2 0.02 0.11 0.00 -0.04 1.69 1.79 2yvsA1 LYS 71 HD3 0.02 -0.14 0.03 -0.04 1.68 1.55 2yvsA1 LYS 71 HE2 0.02 -0.13 0.04 -0.04 2.99 2.87 2yvsA1 LYS 71 HE3 0.02 0.15 0.11 -0.04 2.99 3.23 2yvsA1 GLY 72 H 0.04 0.46 -0.43 -0.55 8.43 7.95 2yvsA1 GLY 72 HA2 0.02 0.03 0.24 -0.51 4.01 3.79 2yvsA1 GLY 72 HA3 0.01 0.18 0.86 -0.51 4.01 4.55 2yvsA1 ARG 73 H 0.01 0.06 -0.14 -0.55 8.46 7.84 2yvsA1 ARG 73 HA -0.03 0.10 0.52 -0.75 4.34 4.18 2yvsA1 ARG 73 HB2 -0.01 -0.00 0.04 -0.04 1.90 1.89 2yvsA1 ARG 73 HB3 -0.05 0.04 -0.02 -0.04 1.80 1.72 2yvsA1 ARG 73 HG2 -0.02 0.02 0.00 -0.04 1.67 1.63 2yvsA1 ARG 73 HG3 -0.00 0.04 -0.05 -0.04 1.67 1.61 2yvsA1 ARG 73 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 2yvsA1 ARG 73 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.16 2yvsA1 ARG 74 H -0.07 0.19 0.24 -0.55 8.46 8.26 2yvsA1 ARG 74 HA -0.16 0.37 1.16 -0.75 4.34 4.96 2yvsA1 ARG 74 HB2 -0.11 -0.02 -0.03 -0.04 1.90 1.70 2yvsA1 ARG 74 HB3 -0.06 0.04 -0.01 -0.04 1.80 1.72 2yvsA1 ARG 74 HG2 -0.06 -0.02 0.16 -0.04 1.67 1.70 2yvsA1 ARG 74 HG3 -0.08 -0.03 0.06 -0.04 1.67 1.58 2yvsA1 ARG 74 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 2yvsA1 ARG 74 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 2yvsA1 VAL 75 H -0.55 0.66 0.32 -0.55 8.24 8.12 2yvsA1 VAL 75 HA -0.21 0.16 1.02 -0.75 4.13 4.35 2yvsA1 VAL 75 HB -0.22 0.02 0.06 -0.04 2.12 1.94 2yvsA1 VAL 75 HG13 -0.34 0.03 -0.22 -0.04 0.97 0.40 2yvsA1 VAL 75 HG23 -0.82 -0.00 -0.16 -0.04 0.95 -0.08 2yvsA1 ARG 76 H -0.13 0.20 0.17 -0.55 8.46 8.14 2yvsA1 ARG 76 HA -0.11 0.13 0.95 -0.75 4.34 4.56 2yvsA1 ARG 76 HB2 -0.08 -0.04 0.03 -0.04 1.90 1.77 2yvsA1 ARG 76 HB3 -0.06 -0.00 0.16 -0.04 1.80 1.86 2yvsA1 ARG 76 HG2 -0.04 0.10 -0.23 -0.04 1.67 1.45 2yvsA1 ARG 76 HG3 -0.05 -0.03 -0.06 -0.04 1.67 1.50 2yvsA1 ARG 76 HD2 -0.04 -0.05 -0.05 -0.04 3.22 3.05 2yvsA1 ARG 76 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.11 2yvsA1 ALA 77 H -0.02 0.84 0.41 -0.55 8.40 9.09 2yvsA1 ALA 77 HA 0.02 0.19 1.01 -0.75 4.34 4.81 2yvsA1 ALA 77 HB3 0.11 -0.04 -0.10 -0.04 1.41 1.34 2yvsA1 GLY 78 H 0.03 0.06 0.17 -0.55 8.43 8.15 2yvsA1 GLY 78 HA2 0.01 -0.04 0.33 -0.51 4.01 3.81 2yvsA1 GLY 78 HA3 0.00 0.17 0.58 -0.51 4.01 4.25 2yvsA1 GLY 79 H -0.06 0.49 0.20 -0.55 8.43 8.52 2yvsA1 GLY 79 HA2 -0.13 -0.06 0.21 -0.51 4.01 3.52 2yvsA1 GLY 79 HA3 -0.07 0.29 0.79 -0.51 4.01 4.52 2yvsA1 VAL 80 H -0.18 0.05 0.02 -0.55 8.24 7.58 2yvsA1 VAL 80 HA -0.09 -0.10 0.32 -0.75 4.13 3.51 2yvsA1 VAL 80 HB -0.16 0.04 0.02 -0.04 2.12 1.99 2yvsA1 VAL 80 HG13 -0.14 0.00 0.05 -0.04 0.97 0.84 2yvsA1 VAL 80 HG23 -0.57 0.01 -0.02 -0.04 0.95 0.32 2yvsA1 VAL 81 H -0.05 -0.06 0.03 -0.55 8.24 7.61 2yvsA1 VAL 81 HA -0.02 -0.16 0.43 -0.75 4.13 3.62 2yvsA1 VAL 81 HB -0.03 0.29 0.24 -0.04 2.12 2.57 2yvsA1 VAL 81 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2yvsA1 VAL 81 HG23 -0.02 -0.04 -0.11 -0.04 0.95 0.73 2yvsA1 VAL 82 H -0.01 -0.06 0.11 -0.55 8.24 7.73 2yvsA1 VAL 82 HA -0.01 -0.13 0.37 -0.75 4.13 3.61 2yvsA1 VAL 82 HB -0.02 0.45 0.56 -0.04 2.12 3.07 2yvsA1 VAL 82 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 2yvsA1 VAL 82 HG23 -0.01 -0.06 -0.22 -0.04 0.95 0.62 2yvsA1 LYS 83 H -0.00 -0.07 0.14 -0.55 8.42 7.93 2yvsA1 LYS 83 HA -0.01 0.18 0.58 -0.75 4.32 4.31 2yvsA1 LYS 83 HB2 0.01 -0.13 -0.08 -0.04 1.87 1.64 2yvsA1 LYS 83 HB3 -0.01 0.31 0.06 -0.04 1.79 2.11 2yvsA1 LYS 83 HG2 -0.02 -0.25 -0.79 -0.04 1.46 0.36 2yvsA1 LYS 83 HG3 -0.03 0.54 -0.93 -0.04 1.46 1.00 2yvsA1 LYS 83 HD2 -0.02 -0.08 -0.26 -0.04 1.69 1.29 2yvsA1 LYS 83 HD3 -0.01 -0.24 -0.05 -0.04 1.68 1.34 2yvsA1 LYS 83 HE2 0.01 -0.05 0.05 -0.04 2.99 2.95 2yvsA1 LYS 83 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 2yvsA1 ASN 84 H 0.01 0.32 0.29 -0.55 8.53 8.61 2yvsA1 ASN 84 HA 0.02 0.10 0.38 -0.75 4.76 4.50 2yvsA1 ASN 84 HB2 0.06 -0.00 -0.21 -0.04 2.88 2.70 2yvsA1 ASN 84 HB3 0.08 -0.08 0.11 -0.04 2.79 2.86 2yvsA1 ASN 84 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.02 2yvsA1 ASN 84 HD22 0.03 -0.09 -0.12 -0.04 7.74 7.52 2yvsA1 VAL 85 H 0.06 0.20 0.08 -0.55 8.24 8.04 2yvsA1 VAL 85 HA 0.02 0.06 0.64 -0.75 4.13 4.10 2yvsA1 VAL 85 HB 0.06 0.03 0.15 -0.04 2.12 2.32 2yvsA1 VAL 85 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 2yvsA1 VAL 85 HG23 0.04 0.00 0.06 -0.04 0.95 1.00 2yvsA1 GLN 86 H 0.01 0.16 0.19 -0.55 8.47 8.29 2yvsA1 GLN 86 HA 0.01 -0.03 0.29 -0.75 4.36 3.89 2yvsA1 GLN 86 HB2 -0.01 0.02 0.03 -0.04 2.15 2.15 2yvsA1 GLN 86 HB3 -0.00 -0.00 0.14 -0.04 2.02 2.12 2yvsA1 GLN 86 HG2 -0.02 0.03 0.05 -0.04 2.40 2.42 2yvsA1 GLN 86 HG3 -0.01 0.03 0.05 -0.04 2.39 2.41 2yvsA1 GLN 86 HE21 -0.00 0.00 0.06 -0.04 6.97 6.99 2yvsA1 GLN 86 HE22 -0.01 0.03 0.05 -0.04 7.69 7.72 2yvsA1 GLY 87 H 0.02 0.33 0.12 -0.55 8.43 8.36 2yvsA1 GLY 87 HA2 -0.16 -0.01 0.36 -0.51 4.01 3.68 2yvsA1 GLY 87 HA3 -0.33 0.13 0.43 -0.51 4.01 3.73 2yvsA1 TYR 88 H -0.43 0.14 0.11 -0.55 8.29 7.56 2yvsA1 TYR 88 HA 0.03 0.03 0.35 -0.75 4.56 4.21 2yvsA1 TYR 88 HB2 0.02 0.18 0.19 -0.04 3.06 3.41 2yvsA1 TYR 88 HB3 0.02 0.01 0.10 -0.04 2.98 3.07 2yvsA1 TYR 88 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 2yvsA1 TYR 88 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 2yvsA1 ASP 89 H 0.06 0.13 0.00 -0.55 8.40 8.04 2yvsA1 ASP 89 HA 0.08 0.10 0.42 -0.75 4.63 4.48 2yvsA1 ASP 89 HB2 0.05 0.02 0.06 -0.04 2.71 2.80 2yvsA1 ASP 89 HB3 0.08 0.07 0.18 -0.04 2.70 2.99 2yvsA1 LEU 90 H 0.12 0.48 0.30 -0.55 8.37 8.72 2yvsA1 LEU 90 HA 0.15 0.12 0.39 -0.75 4.35 4.25 2yvsA1 LEU 90 HB2 0.12 -0.05 0.14 -0.04 1.64 1.80 2yvsA1 LEU 90 HB3 0.22 0.04 -0.05 -0.04 1.64 1.81 2yvsA1 LEU 90 HG 0.11 0.05 0.01 -0.04 1.64 1.77 2yvsA1 LEU 90 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 2yvsA1 LEU 90 HD23 0.15 0.00 -0.05 -0.04 0.89 0.95 2yvsA1 VAL 91 H 0.11 0.05 -0.20 -0.55 8.24 7.65 2yvsA1 VAL 91 HA 0.15 0.11 0.33 -0.75 4.13 3.97 2yvsA1 VAL 91 HB 0.08 -0.05 0.01 -0.04 2.12 2.11 2yvsA1 VAL 91 HG13 0.06 0.09 -0.31 -0.04 0.97 0.77 2yvsA1 VAL 91 HG23 0.05 0.01 -0.22 -0.04 0.95 0.76 2yvsA1 ARG 92 H 0.11 0.04 -0.16 -0.55 8.46 7.90 2yvsA1 ARG 92 HA 0.12 0.11 0.38 -0.75 4.34 4.19 2yvsA1 ARG 92 HB2 0.12 -0.10 0.06 -0.04 1.90 1.94 2yvsA1 ARG 92 HB3 0.15 0.07 -0.08 -0.04 1.80 1.90 2yvsA1 ARG 92 HG2 0.22 -0.03 -0.04 -0.04 1.67 1.78 2yvsA1 ARG 92 HG3 0.15 0.05 0.01 -0.04 1.67 1.84 2yvsA1 ARG 92 HD2 0.12 0.02 -0.26 -0.04 3.22 3.06 2yvsA1 ARG 92 HD3 0.09 -0.00 -0.14 -0.04 3.22 3.13 2yvsA1 LEU 93 H 0.15 0.12 -0.56 -0.55 8.37 7.53 2yvsA1 LEU 93 HA 0.22 0.04 0.33 -0.75 4.35 4.18 2yvsA1 LEU 93 HB2 0.11 -0.03 0.03 -0.04 1.64 1.70 2yvsA1 LEU 93 HB3 0.14 0.08 0.07 -0.04 1.64 1.89 2yvsA1 LEU 93 HG 0.04 0.06 -0.34 -0.04 1.64 1.35 2yvsA1 LEU 93 HD13 -0.13 -0.00 -0.02 -0.04 0.93 0.73 2yvsA1 LEU 93 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 2yvsA1 PHE 94 H 0.22 0.30 -0.29 -0.55 8.34 8.02 2yvsA1 PHE 94 HA -0.10 0.03 0.42 -0.75 4.62 4.22 2yvsA1 PHE 94 HB2 -0.32 0.00 0.00 -0.04 3.15 2.79 2yvsA1 PHE 94 HB3 -0.06 0.06 0.04 -0.04 3.06 3.06 2yvsA1 PHE 94 HD2 -0.82 0.05 -0.31 -0.04 7.28 6.16 2yvsA1 PHE 94 HE2 -0.21 0.03 -0.34 -0.04 7.38 6.82 2yvsA1 PHE 94 HZ -0.06 -0.02 -0.13 -0.04 7.32 7.06 2yvsA1 VAL 95 H 0.20 0.45 -0.06 -0.55 8.24 8.28 2yvsA1 VAL 95 HA 0.13 0.04 0.38 -0.75 4.13 3.93 2yvsA1 VAL 95 HB 0.10 0.01 0.14 -0.04 2.12 2.33 2yvsA1 VAL 95 HG13 0.19 -0.01 -0.05 -0.04 0.97 1.07 2yvsA1 VAL 95 HG23 0.15 0.06 -0.01 -0.04 0.95 1.11 2yvsA1 GLY 96 H -0.11 0.26 0.30 -0.55 8.43 8.34 2yvsA1 GLY 96 HA2 -0.16 0.01 0.09 -0.51 4.01 3.45 2yvsA1 GLY 96 HA3 0.00 0.06 0.53 -0.51 4.01 4.09 2yvsA1 SER 97 H -0.30 0.46 0.08 -0.55 8.46 8.15 2yvsA1 SER 97 HA -0.10 0.17 0.70 -0.75 4.49 4.51 2yvsA1 SER 97 HB2 0.01 -0.16 0.16 -0.04 3.95 3.92 2yvsA1 SER 97 HB3 -0.01 0.30 0.09 -0.04 3.93 4.28 2yvsA1 PHE 98 H -0.32 0.61 -0.14 -0.55 8.34 7.94 2yvsA1 PHE 98 HA -0.13 -0.01 0.13 -0.75 4.62 3.86 2yvsA1 PHE 98 HB2 -0.13 0.10 -0.33 -0.04 3.15 2.76 2yvsA1 PHE 98 HB3 -0.11 -0.05 0.21 -0.04 3.06 3.08 2yvsA1 PHE 98 HD2 -0.13 0.07 -0.07 -0.04 7.28 7.11 2yvsA1 PHE 98 HE2 -0.10 0.03 0.04 -0.04 7.38 7.31 2yvsA1 PHE 98 HZ -0.75 -0.01 0.05 -0.04 7.32 6.58 2yvsA1 GLY 99 H -0.25 0.07 -0.30 -0.55 8.43 7.40 2yvsA1 GLY 99 HA2 -0.03 0.19 0.36 -0.51 4.01 4.02 2yvsA1 GLY 99 HA3 0.00 0.15 0.63 -0.51 4.01 4.28 2yvsA1 LEU 100 H -0.01 0.55 -0.27 -0.55 8.37 8.09 2yvsA1 LEU 100 HA 0.03 0.03 0.38 -0.75 4.35 4.04 2yvsA1 LEU 100 HB2 0.04 0.13 0.13 -0.04 1.64 1.90 2yvsA1 LEU 100 HB3 0.09 -0.01 0.10 -0.04 1.64 1.77 2yvsA1 LEU 100 HG 0.07 -0.00 -0.00 -0.04 1.64 1.67 2yvsA1 LEU 100 HD13 0.22 -0.02 -0.17 -0.04 0.93 0.92 2yvsA1 LEU 100 HD23 0.05 -0.01 0.06 -0.04 0.89 0.95 2yvsA1 LEU 101 H -0.09 0.04 -0.28 -0.55 8.37 7.49 2yvsA1 LEU 101 HA 0.07 0.23 0.68 -0.75 4.35 4.57 2yvsA1 LEU 101 HB2 -0.24 -0.03 -0.02 -0.04 1.64 1.31 2yvsA1 LEU 101 HB3 -0.08 -0.06 0.00 -0.04 1.64 1.46 2yvsA1 LEU 101 HG 0.01 0.03 -0.04 -0.04 1.64 1.60 2yvsA1 LEU 101 HD13 0.06 0.03 -0.18 -0.04 0.93 0.80 2yvsA1 LEU 101 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 2yvsA1 GLY 102 H 0.06 0.41 -0.43 -0.55 8.43 7.92 2yvsA1 GLY 102 HA2 0.14 0.04 0.26 -0.51 4.01 3.94 2yvsA1 GLY 102 HA3 0.28 0.26 0.86 -0.51 4.01 4.90 2yvsA1 ARG 103 H 0.19 0.42 0.21 -0.55 8.46 8.73 2yvsA1 ARG 103 HA 0.21 0.14 0.88 -0.75 4.34 4.82 2yvsA1 ARG 103 HB2 0.09 0.05 0.01 -0.04 1.90 2.00 2yvsA1 ARG 103 HB3 0.09 0.02 0.12 -0.04 1.80 1.99 2yvsA1 ARG 103 HG2 0.06 -0.01 -0.48 -0.04 1.67 1.20 2yvsA1 ARG 103 HG3 0.07 -0.02 -0.03 -0.04 1.67 1.65 2yvsA1 ARG 103 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 2yvsA1 ARG 103 HD3 0.04 0.01 -0.04 -0.04 3.22 3.20 2yvsA1 ALA 104 H 0.18 0.17 0.12 -0.55 8.40 8.32 2yvsA1 ALA 104 HA -0.13 0.14 0.66 -0.75 4.34 4.26 2yvsA1 ALA 104 HB3 -0.04 0.00 0.09 -0.04 1.41 1.41 2yvsA1 GLU 105 H -0.02 0.74 0.56 -0.55 8.60 9.34 2yvsA1 GLU 105 HA 0.01 0.06 0.79 -0.75 4.29 4.40 2yvsA1 GLU 105 HB2 -0.02 0.06 0.04 -0.04 2.09 2.13 2yvsA1 GLU 105 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 2yvsA1 GLU 105 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2yvsA1 GLU 105 HG3 0.02 0.07 -0.04 -0.04 2.34 2.35 2yvsA1 GLU 106 H -0.03 0.44 0.31 -0.55 8.60 8.77 2yvsA1 GLU 106 HA 0.00 0.20 0.79 -0.75 4.29 4.53 2yvsA1 GLU 106 HB2 -0.01 0.05 -0.16 -0.04 2.09 1.93 2yvsA1 GLU 106 HB3 -0.02 -0.09 0.01 -0.04 1.99 1.85 2yvsA1 GLU 106 HG2 0.01 0.02 -0.27 -0.04 2.34 2.05 2yvsA1 GLU 106 HG3 0.02 0.04 -0.08 -0.04 2.34 2.28 2yvsA1 VAL 107 H 0.02 0.68 0.28 -0.55 8.24 8.67 2yvsA1 VAL 107 HA 0.00 0.18 1.04 -0.75 4.13 4.60 2yvsA1 VAL 107 HB 0.06 0.07 -0.00 -0.04 2.12 2.21 2yvsA1 VAL 107 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.67 2yvsA1 VAL 107 HG23 0.06 0.02 -0.15 -0.04 0.95 0.84 2yvsA1 VAL 108 H 0.01 0.89 0.30 -0.55 8.24 8.90 2yvsA1 VAL 108 HA 0.06 0.38 1.14 -0.75 4.13 4.95 2yvsA1 VAL 108 HB -0.05 -0.19 0.17 -0.04 2.12 2.00 2yvsA1 VAL 108 HG13 -0.12 0.01 -0.13 -0.04 0.97 0.69 2yvsA1 VAL 108 HG23 -0.02 -0.00 -0.27 -0.04 0.95 0.61 2yvsA1 LEU 109 H 0.09 0.59 0.32 -0.55 8.37 8.82 2yvsA1 LEU 109 HA 0.02 0.16 1.29 -0.75 4.35 5.07 2yvsA1 LEU 109 HB2 0.09 -0.07 0.02 -0.04 1.64 1.64 2yvsA1 LEU 109 HB3 0.08 0.19 0.12 -0.04 1.64 1.99 2yvsA1 LEU 109 HG 0.11 -0.08 -0.26 -0.04 1.64 1.37 2yvsA1 LEU 109 HD13 0.30 -0.01 -0.09 -0.04 0.93 1.09 2yvsA1 LEU 109 HD23 0.09 0.02 -0.12 -0.04 0.89 0.84 2yvsA1 ARG 110 H 0.01 0.66 0.39 -0.55 8.46 8.96 2yvsA1 ARG 110 HA 0.07 0.13 0.76 -0.75 4.34 4.54 2yvsA1 ARG 110 HB2 0.00 -0.07 0.14 -0.04 1.90 1.93 2yvsA1 ARG 110 HB3 -0.00 -0.01 0.22 -0.04 1.80 1.97 2yvsA1 ARG 110 HG2 0.01 0.11 -0.20 -0.04 1.67 1.55 2yvsA1 ARG 110 HG3 0.02 0.06 0.13 -0.04 1.67 1.85 2yvsA1 ARG 110 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2yvsA1 ARG 110 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.07 2yvsA1 LEU 111 H 0.04 0.68 0.24 -0.55 8.37 8.78 2yvsA1 LEU 111 HA -0.03 0.27 0.80 -0.75 4.35 4.63 2yvsA1 LEU 111 HB2 -0.03 -0.04 -0.22 -0.04 1.64 1.31 2yvsA1 LEU 111 HB3 -0.09 -0.05 -0.23 -0.04 1.64 1.23 2yvsA1 LEU 111 HG 0.01 -0.04 -0.46 -0.04 1.64 1.10 2yvsA1 LEU 111 HD13 -0.07 -0.02 -0.36 -0.04 0.93 0.43 2yvsA1 LEU 111 HD23 -0.09 0.02 -0.37 -0.04 0.89 0.41 2yvsA1 ARG 112 H -0.03 0.60 0.25 -0.55 8.46 8.73 2yvsA1 ARG 112 HA 0.04 0.22 0.95 -0.75 4.34 4.79 2yvsA1 ARG 112 HB2 0.26 -0.03 0.04 -0.04 1.90 2.13 2yvsA1 ARG 112 HB3 0.19 0.02 0.03 -0.04 1.80 2.00 2yvsA1 ARG 112 HG2 0.04 -0.02 -0.36 -0.04 1.67 1.29 2yvsA1 ARG 112 HG3 0.09 -0.02 -0.10 -0.04 1.67 1.60 2yvsA1 ARG 112 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2yvsA1 ARG 112 HD3 0.00 0.06 -0.07 -0.04 3.22 3.17 2yvsA1 PRO 113 HA 0.05 0.38 0.71 -0.51 4.44 5.07 2yvsA1 PRO 113 HB2 0.06 -0.05 0.01 -0.04 2.28 2.27 2yvsA1 PRO 113 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 2yvsA1 PRO 113 HG2 0.04 -0.05 0.10 -0.04 2.03 2.08 2yvsA1 PRO 113 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 2yvsA1 PRO 113 HD2 0.05 0.06 0.27 -0.04 3.68 4.02 2yvsA1 PRO 113 HD3 0.03 0.22 0.21 -0.04 3.65 4.07 2yvsA1 GLY 114 H 0.15 0.68 0.29 -0.55 8.43 9.01 2yvsA1 GLY 114 HA2 0.14 -0.07 0.54 -0.51 4.01 4.10 2yvsA1 GLY 114 HA3 0.27 0.01 0.33 -0.51 4.01 4.11 2yvsA1 ARG 115 H 0.12 0.36 0.18 -0.55 8.46 8.57 2yvsA1 ARG 115 HA 0.11 0.20 0.91 -0.75 4.34 4.81 2yvsA1 ARG 115 HB2 0.10 -0.05 0.17 -0.04 1.90 2.07 2yvsA1 ARG 115 HB3 0.07 0.00 0.23 -0.04 1.80 2.06 2yvsA1 ARG 115 HG2 0.11 -0.05 -0.06 -0.04 1.67 1.63 2yvsA1 ARG 115 HG3 0.07 -0.02 0.04 -0.04 1.67 1.71 2yvsA1 ARG 115 HD2 0.05 -0.00 0.05 -0.04 3.22 3.27 2yvsA1 ARG 115 HD3 0.07 0.13 -0.15 -0.04 3.22 3.23 2yvsA1 ALA 116 H 0.10 0.23 0.05 -0.55 8.40 8.23 2yvsA1 ALA 116 HA 0.10 0.12 0.53 -0.75 4.34 4.33 2yvsA1 ALA 116 HB3 0.05 0.02 -0.11 -0.04 1.41 1.33 2yvsA1 GLN 117 H 0.08 0.30 0.20 -0.55 8.47 8.50 2yvsA1 GLN 117 HA -0.15 0.21 0.89 -0.75 4.36 4.56 2yvsA1 GLN 117 HB2 -0.14 0.08 0.09 -0.04 2.15 2.14 2yvsA1 GLN 117 HB3 0.04 -0.03 -0.25 -0.04 2.02 1.74 2yvsA1 GLN 117 HG2 0.18 -0.07 -0.03 -0.04 2.40 2.44 2yvsA1 GLN 117 HG3 0.22 0.02 -0.30 -0.04 2.39 2.28 2yvsA1 GLN 117 HE21 0.35 0.00 -0.06 -0.04 6.97 7.22 2yvsA1 GLN 117 HE22 0.49 0.01 -0.10 -0.04 7.69 8.05 2yvsA1 ALA 118 H -0.10 0.61 0.30 -0.55 8.40 8.66 2yvsA1 ALA 118 HA 0.19 0.08 0.65 -0.75 4.34 4.50 2yvsA1 ALA 118 HB3 0.21 0.02 -0.09 -0.04 1.41 1.51 2yvsA1 PHE 119 H 0.35 0.24 0.15 -0.55 8.34 8.53 2yvsA1 PHE 119 HA 0.34 0.27 1.03 -0.75 4.62 5.51 2yvsA1 PHE 119 HB2 0.42 -0.09 0.01 -0.04 3.15 3.45 2yvsA1 PHE 119 HB3 0.18 0.16 0.24 -0.04 3.06 3.61 2yvsA1 PHE 119 HD2 0.20 0.11 -0.19 -0.04 7.28 7.37 2yvsA1 PHE 119 HE2 0.20 0.02 -0.31 -0.04 7.38 7.24 2yvsA1 PHE 119 HZ 0.24 -0.05 -0.23 -0.04 7.32 7.25 2yvsA1 LEU 120 H 0.12 0.69 0.33 -0.55 8.37 8.96 2yvsA1 LEU 120 HA -0.07 0.18 1.10 -0.75 4.35 4.80 2yvsA1 LEU 120 HB2 -0.36 -0.02 -0.08 -0.04 1.64 1.13 2yvsA1 LEU 120 HB3 0.12 0.14 0.02 -0.04 1.64 1.89 2yvsA1 LEU 120 HG 0.11 -0.17 -0.43 -0.04 1.64 1.11 2yvsA1 LEU 120 HD13 -0.10 0.06 -0.15 -0.04 0.93 0.70 2yvsA1 LEU 120 HD23 0.08 0.02 -0.21 -0.04 0.89 0.73 2yvsA1 ARG 121 H 0.01 0.63 0.38 -0.55 8.46 8.92 2yvsA1 ARG 121 HA -0.00 0.39 0.91 -0.75 4.34 4.89 2yvsA1 ARG 121 HB2 -0.83 -0.00 -0.03 -0.04 1.90 1.00 2yvsA1 ARG 121 HB3 -1.10 -0.04 -0.23 -0.04 1.80 0.39 2yvsA1 ARG 121 HG2 -0.40 0.04 -0.13 -0.04 1.67 1.14 2yvsA1 ARG 121 HG3 -0.20 -0.03 -0.29 -0.04 1.67 1.11 2yvsA1 ARG 121 HD2 -1.15 0.00 -0.14 -0.04 3.22 1.90 2yvsA1 ARG 121 HD3 -0.82 -0.02 -0.12 -0.04 3.22 2.22 2yvsA1 ARG 122 H 0.23 0.59 0.35 -0.55 8.46 9.07 2yvsA1 ARG 122 HA 0.23 0.06 0.62 -0.75 4.34 4.50 2yvsA1 ARG 122 HB2 -0.15 -0.01 0.18 -0.04 1.90 1.87 2yvsA1 ARG 122 HB3 -0.19 0.03 -0.19 -0.04 1.80 1.41 2yvsA1 ARG 122 HG2 -0.18 -0.05 -0.05 -0.04 1.67 1.34 2yvsA1 ARG 122 HG3 -0.19 0.18 -0.25 -0.04 1.67 1.36 2yvsA1 ARG 122 HD2 -0.48 -0.02 0.01 -0.04 3.22 2.70 2yvsA1 ARG 122 HD3 -1.55 0.11 -0.10 -0.04 3.22 1.63 2yvsA1 PRO 123 HA -0.79 0.12 0.57 -0.51 4.44 3.83 2yvsA1 PRO 123 HB2 -0.28 0.00 0.07 -0.04 2.28 2.03 2yvsA1 PRO 123 HB3 -0.46 0.08 0.08 -0.04 2.02 1.68 2yvsA1 PRO 123 HG2 -0.30 0.02 0.08 -0.04 2.03 1.79 2yvsA1 PRO 123 HG3 -0.90 0.03 0.06 -0.04 2.03 1.18 2yvsA1 PRO 123 HD2 -0.19 0.12 0.22 -0.04 3.68 3.79 2yvsA1 PRO 123 HD3 -0.12 0.09 0.21 -0.04 3.65 3.79 2yvsA1 PHE 124 H -0.11 0.56 0.26 -0.55 8.34 8.50 2yvsA1 PHE 124 HA -0.11 0.05 0.49 -0.75 4.62 4.30 2yvsA1 PHE 124 HB2 -0.09 -0.06 -0.42 -0.04 3.15 2.53 2yvsA1 PHE 124 HB3 -0.07 0.05 -0.13 -0.04 3.06 2.86 2yvsA1 PHE 124 HD2 0.01 0.06 -0.13 -0.04 7.28 7.18 2yvsA1 PHE 124 HE2 -0.22 0.10 -0.28 -0.04 7.38 6.93 2yvsA1 PHE 124 HZ -0.29 0.04 -0.41 -0.04 7.32 6.63 2yvsA1 SER 125 H -0.55 0.17 0.17 -0.55 8.46 7.70 2yvsA1 SER 125 HA -0.24 0.18 0.61 -0.75 4.49 4.29 2yvsA1 SER 125 HB2 -0.21 -0.02 0.09 -0.04 3.95 3.77 2yvsA1 SER 125 HB3 -0.21 0.06 0.07 -0.04 3.93 3.82 2yvsA1 GLY 126 H -1.87 0.03 -0.17 -0.55 8.43 5.88 2yvsA1 GLY 126 HA2 -0.12 0.02 0.22 -0.51 4.01 3.61 2yvsA1 GLY 126 HA3 -0.21 0.23 0.84 -0.51 4.01 4.36 2yvsA1 SER 127 H -0.68 0.19 -0.02 -0.55 8.46 7.40 2yvsA1 SER 127 HA 0.03 0.15 0.58 -0.75 4.49 4.50 2yvsA1 SER 127 HB2 0.04 0.04 0.00 -0.04 3.95 3.99 2yvsA1 SER 127 HB3 -0.04 0.07 -0.20 -0.04 3.93 3.71 2yvsA1 PHE 128 H 0.29 0.15 0.05 -0.55 8.34 8.28 2yvsA1 PHE 128 HA 0.27 0.10 0.53 -0.75 4.62 4.76 2yvsA1 PHE 128 HB2 0.17 -0.03 0.09 -0.04 3.15 3.34 2yvsA1 PHE 128 HB3 0.16 0.13 -0.05 -0.04 3.06 3.26 2yvsA1 PHE 128 HD2 0.26 0.03 -0.07 -0.04 7.28 7.47 2yvsA1 PHE 128 HE2 0.26 0.04 -0.28 -0.04 7.38 7.36 2yvsA1 PHE 128 HZ -0.09 0.11 -0.18 -0.04 7.32 7.12 2yvsA1 PRO 129 HA 0.08 0.07 0.49 -0.51 4.44 4.57 2yvsA1 PRO 129 HB2 0.07 0.05 -0.12 -0.04 2.28 2.24 2yvsA1 PRO 129 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 2yvsA1 PRO 129 HG2 0.21 0.00 -0.03 -0.04 2.03 2.17 2yvsA1 PRO 129 HG3 0.11 0.07 0.01 -0.04 2.03 2.18 2yvsA1 PRO 129 HD2 0.39 0.05 0.20 -0.04 3.68 4.29 2yvsA1 PRO 129 HD3 0.12 0.20 0.25 -0.04 3.65 4.18 2yvsA1 ARG 130 H 0.06 0.14 0.06 -0.55 8.46 8.17 2yvsA1 ARG 130 HA 0.07 0.14 0.68 -0.75 4.34 4.47 2yvsA1 ARG 130 HB2 0.04 -0.04 0.19 -0.04 1.90 2.04 2yvsA1 ARG 130 HB3 0.04 0.03 0.04 -0.04 1.80 1.86 2yvsA1 ARG 130 HG2 0.06 0.03 -0.07 -0.04 1.67 1.65 2yvsA1 ARG 130 HG3 0.04 -0.04 0.01 -0.04 1.67 1.64 2yvsA1 ARG 130 HD2 0.05 0.07 -0.01 -0.04 3.22 3.28 2yvsA1 ARG 130 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.18 2yvsA1 LEU 131 H 0.10 0.22 -0.03 -0.55 8.37 8.12 2yvsA1 LEU 131 HA 0.09 0.11 0.48 -0.75 4.35 4.29 2yvsA1 LEU 131 HB2 0.16 -0.03 -0.01 -0.04 1.64 1.71 2yvsA1 LEU 131 HB3 0.23 0.10 -0.12 -0.04 1.64 1.81 2yvsA1 LEU 131 HG 0.43 0.02 -0.08 -0.04 1.64 1.97 2yvsA1 LEU 131 HD13 0.16 0.00 -0.18 -0.04 0.93 0.87 2yvsA1 LEU 131 HD23 0.22 -0.05 -0.19 -0.04 0.89 0.83 2yvsA1 VAL 132 H 0.09 0.26 -0.04 -0.55 8.24 8.00 2yvsA1 VAL 132 HA 0.03 -0.03 0.56 -0.75 4.13 3.94 2yvsA1 VAL 132 HB 0.03 0.01 0.07 -0.04 2.12 2.19 2yvsA1 VAL 132 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.82 2yvsA1 VAL 132 HG23 0.03 0.02 -0.30 -0.04 0.95 0.65 2yvsA1 PRO 133 HA 0.00 0.04 0.31 -0.51 4.44 4.27 2yvsA1 PRO 133 HB2 -0.08 0.09 -0.11 -0.04 2.28 2.14 2yvsA1 PRO 133 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 2yvsA1 PRO 133 HG2 0.07 0.02 -0.13 -0.04 2.03 1.95 2yvsA1 PRO 133 HG3 0.09 0.03 -0.03 -0.04 2.03 2.08 2yvsA1 PRO 133 HD2 0.15 0.16 0.15 -0.04 3.68 4.10 2yvsA1 PRO 133 HD3 0.08 0.05 0.10 -0.04 3.65 3.83 2yvsA1 THR 134 H -0.07 0.07 0.04 -0.55 8.28 7.78 2yvsA1 THR 134 HA -0.03 0.11 0.41 -0.75 4.39 4.12 2yvsA1 THR 134 HB -0.02 0.11 0.09 -0.04 4.32 4.47 2yvsA1 THR 134 HG23 -0.06 -0.04 0.08 -0.04 1.22 1.15 2yvsA1 PRO 135 HA -1.25 -0.02 0.43 -0.51 4.44 3.10 2yvsA1 PRO 135 HB2 -0.38 0.09 -0.05 -0.04 2.28 1.90 2yvsA1 PRO 135 HB3 -1.48 -0.00 -0.05 -0.04 2.02 0.45 2yvsA1 PRO 135 HG2 -0.06 0.04 -0.09 -0.04 2.03 1.88 2yvsA1 PRO 135 HG3 0.10 0.04 0.01 -0.04 2.03 2.14 2yvsA1 PRO 135 HD2 -0.00 0.04 0.16 -0.04 3.68 3.84 2yvsA1 PRO 135 HD3 0.12 0.20 0.13 -0.04 3.65 4.07 2yvsA1 ARG 136 H -0.10 0.05 0.27 -0.55 8.46 8.13 2yvsA1 ARG 136 HA -0.19 0.03 0.38 -0.75 4.34 3.81 2yvsA1 ARG 136 HB2 -0.21 0.08 0.14 -0.04 1.90 1.87 2yvsA1 ARG 136 HB3 -0.60 -0.02 0.02 -0.04 1.80 1.17 2yvsA1 ARG 136 HG2 -0.30 -0.05 0.17 -0.04 1.67 1.45 2yvsA1 ARG 136 HG3 -1.33 0.00 0.05 -0.04 1.67 0.35 2yvsA1 ARG 136 HD2 -0.54 -0.02 0.03 -0.04 3.22 2.64 2yvsA1 ARG 136 HD3 -0.31 0.03 0.00 -0.04 3.22 2.89 2yvsA1 PHE 137 H 0.07 0.35 -0.03 -0.55 8.34 8.17 2yvsA1 PHE 137 HA 0.05 0.37 0.93 -0.75 4.62 5.22 2yvsA1 PHE 137 HB2 0.29 -0.13 0.05 -0.04 3.15 3.33 2yvsA1 PHE 137 HB3 0.17 0.00 -0.04 -0.04 3.06 3.15 2yvsA1 PHE 137 HD2 0.20 0.03 -0.30 -0.04 7.28 7.17 2yvsA1 PHE 137 HE2 0.42 0.06 -0.19 -0.04 7.38 7.63 2yvsA1 PHE 137 HZ 0.54 -0.11 -0.50 -0.04 7.32 7.22 2yvsA1 LEU 138 H 0.13 0.74 0.32 -0.55 8.37 9.01 2yvsA1 LEU 138 HA 0.15 0.30 0.92 -0.75 4.35 4.97 2yvsA1 LEU 138 HB2 0.06 0.02 -0.26 -0.04 1.64 1.43 2yvsA1 LEU 138 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.53 2yvsA1 LEU 138 HG 0.31 -0.03 -0.04 -0.04 1.64 1.83 2yvsA1 LEU 138 HD13 0.28 0.05 0.02 -0.04 0.93 1.24 2yvsA1 LEU 138 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.96 2yvsA1 PHE 139 H -0.02 0.66 0.42 -0.55 8.34 8.85 2yvsA1 PHE 139 HA 0.08 0.09 0.72 -0.75 4.62 4.75 2yvsA1 PHE 139 HB2 0.04 0.08 0.16 -0.04 3.15 3.38 2yvsA1 PHE 139 HB3 -0.25 -0.00 -0.08 -0.04 3.06 2.69 2yvsA1 PHE 139 HD2 0.00 0.05 -0.35 -0.04 7.28 6.94 2yvsA1 PHE 139 HE2 -0.06 -0.01 -0.23 -0.04 7.38 7.03 2yvsA1 PHE 139 HZ -0.09 -0.00 -0.19 -0.04 7.32 6.99 2yvsA1 ALA 140 H 0.01 0.80 0.49 -0.55 8.40 9.15 2yvsA1 ALA 140 HA -0.29 0.37 1.27 -0.75 4.34 4.93 2yvsA1 ALA 140 HB3 -1.93 -0.03 0.01 -0.04 1.41 -0.58 2yvsA1 LEU 141 H -0.02 0.61 0.41 -0.55 8.37 8.82 2yvsA1 LEU 141 HA -0.01 0.37 1.09 -0.75 4.35 5.04 2yvsA1 LEU 141 HB2 0.24 -0.03 -0.11 -0.04 1.64 1.71 2yvsA1 LEU 141 HB3 0.22 -0.04 0.05 -0.04 1.64 1.82 2yvsA1 LEU 141 HG 0.16 0.11 -0.31 -0.04 1.64 1.56 2yvsA1 LEU 141 HD13 0.16 0.03 0.00 -0.04 0.93 1.08 2yvsA1 LEU 141 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.72 2yvsA1 GLU 142 H 0.16 0.60 0.34 -0.55 8.60 9.16 2yvsA1 GLU 142 HA 0.24 0.13 0.76 -0.75 4.29 4.66 2yvsA1 GLU 142 HB2 0.22 -0.04 0.14 -0.04 2.09 2.37 2yvsA1 GLU 142 HB3 0.20 0.05 -0.06 -0.04 1.99 2.14 2yvsA1 GLU 142 HG2 0.30 -0.07 -0.08 -0.04 2.34 2.45 2yvsA1 GLU 142 HG3 0.45 0.09 0.02 -0.04 2.34 2.85 2yvsA1 ASP 143 H 0.30 0.49 0.22 -0.55 8.40 8.86 2yvsA1 ASP 143 HA 0.12 0.17 0.71 -0.75 4.63 4.89 2yvsA1 ASP 143 HB2 0.29 0.05 0.05 -0.04 2.71 3.06 2yvsA1 ASP 143 HB3 0.12 -0.15 0.15 -0.04 2.70 2.78 2yvsA1 GLU 144 H 0.09 0.14 0.13 -0.55 8.60 8.41 2yvsA1 GLU 144 HA 0.08 0.08 0.33 -0.75 4.29 4.03 2yvsA1 GLU 144 HB2 0.06 -0.02 0.16 -0.04 2.09 2.26 2yvsA1 GLU 144 HB3 0.08 -0.01 0.06 -0.04 1.99 2.08 2yvsA1 GLU 144 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 2yvsA1 GLU 144 HG3 0.06 0.05 -0.00 -0.04 2.34 2.40 2yvsA1 GLU 145 H 0.20 -0.01 -0.22 -0.55 8.60 8.02 2yvsA1 GLU 145 HA 0.12 0.05 0.40 -0.75 4.29 4.10 2yvsA1 GLU 145 HB2 0.56 -0.02 0.02 -0.04 2.09 2.62 2yvsA1 GLU 145 HB3 0.26 0.04 -0.04 -0.04 1.99 2.21 2yvsA1 GLU 145 HG2 0.16 0.02 0.02 -0.04 2.34 2.50 2yvsA1 GLU 145 HG3 0.17 -0.09 0.03 -0.04 2.34 2.40 2yvsA1 GLY 146 H 0.28 0.07 -0.10 -0.55 8.43 8.14 2yvsA1 GLY 146 HA2 0.10 0.07 0.27 -0.51 4.01 3.95 2yvsA1 GLY 146 HA3 -0.00 0.16 0.64 -0.51 4.01 4.29 2yvsA1 PRO 147 HA 0.14 0.12 0.55 -0.51 4.44 4.74 2yvsA1 PRO 147 HB2 0.21 -0.01 -0.06 -0.04 2.28 2.37 2yvsA1 PRO 147 HB3 0.31 0.04 0.03 -0.04 2.02 2.35 2yvsA1 PRO 147 HG2 0.09 0.07 0.15 -0.04 2.03 2.30 2yvsA1 PRO 147 HG3 0.24 0.06 0.04 -0.04 2.03 2.32 2yvsA1 PRO 147 HD2 0.01 0.14 0.25 -0.04 3.68 4.03 2yvsA1 PRO 147 HD3 0.13 0.12 0.17 -0.04 3.65 4.03 2yvsA1 TRP 148 H 0.23 0.61 0.35 -0.55 7.97 8.62 2yvsA1 TRP 148 HA 0.02 0.10 1.06 -0.75 4.62 5.04 2yvsA1 TRP 148 HB2 0.17 0.06 0.13 -0.04 3.23 3.55 2yvsA1 TRP 148 HB3 -0.27 0.01 -0.08 -0.04 3.23 2.86 2yvsA1 TRP 148 HD1 0.07 0.19 0.01 -0.04 7.22 7.45 2yvsA1 TRP 148 HE1 0.03 -0.16 -0.10 -0.04 10.20 9.92 2yvsA1 TRP 148 HE3 -0.18 0.01 -0.34 -0.04 7.59 7.04 2yvsA1 TRP 148 HZ2 -0.01 -0.04 -0.08 -0.04 7.44 7.27 2yvsA1 TRP 148 HZ3 -0.09 0.04 -0.16 -0.04 7.13 6.88 2yvsA1 TRP 148 HH2 -0.04 -0.01 -0.06 -0.04 7.19 7.04 2yvsA1 LEU 149 H 0.17 0.83 0.30 -0.55 8.37 9.13 2yvsA1 LEU 149 HA 0.08 0.17 0.92 -0.75 4.35 4.77 2yvsA1 LEU 149 HB2 0.43 -0.13 0.05 -0.04 1.64 1.94 2yvsA1 LEU 149 HB3 0.20 0.06 0.11 -0.04 1.64 1.97 2yvsA1 LEU 149 HG 0.46 0.04 -0.30 -0.04 1.64 1.79 2yvsA1 LEU 149 HD13 0.46 0.02 -0.01 -0.04 0.93 1.36 2yvsA1 LEU 149 HD23 0.24 -0.00 -0.04 -0.04 0.89 1.05 2yvsA1 TYR 150 H -0.05 0.83 0.46 -0.55 8.29 8.98 2yvsA1 TYR 150 HA -0.09 0.30 1.15 -0.75 4.56 5.16 2yvsA1 TYR 150 HB2 -1.92 -0.04 0.03 -0.04 3.06 1.09 2yvsA1 TYR 150 HB3 -0.49 -0.01 -0.10 -0.04 2.98 2.34 2yvsA1 TYR 150 HD2 -0.41 0.06 -0.20 -0.04 7.15 6.56 2yvsA1 TYR 150 HE2 -0.11 0.02 -0.10 -0.04 6.85 6.62 2yvsA1 ALA 151 H -0.04 0.70 0.33 -0.55 8.40 8.85 2yvsA1 ALA 151 HA 0.16 0.28 0.94 -0.75 4.34 4.97 2yvsA1 ALA 151 HB3 -0.16 -0.01 -0.04 -0.04 1.41 1.16 2yvsA1 TYR 152 H 0.35 0.52 0.20 -0.55 8.29 8.80 2yvsA1 TYR 152 HA 0.30 0.37 1.18 -0.75 4.56 5.65 2yvsA1 TYR 152 HB2 0.16 -0.02 -0.09 -0.04 3.06 3.07 2yvsA1 TYR 152 HB3 0.27 -0.04 0.04 -0.04 2.98 3.21 2yvsA1 TYR 152 HD2 0.15 0.01 -0.13 -0.04 7.15 7.13 2yvsA1 TYR 152 HE2 0.16 0.03 -0.14 -0.04 6.85 6.86 2yvsA1 HIS 153 H -0.26 0.64 0.37 -0.55 8.41 8.61 2yvsA1 HIS 153 HA -0.53 0.06 0.87 -0.75 4.63 4.28 2yvsA1 HIS 153 HB2 -0.94 0.03 -0.18 -0.04 3.26 2.12 2yvsA1 HIS 153 HB3 -0.55 0.01 -0.05 -0.04 3.20 2.57 2yvsA1 HIS 153 HD2 -0.29 -0.04 -0.27 -0.04 6.97 6.33 2yvsA1 HIS 153 HE1 -0.37 0.03 0.02 -0.04 7.75 7.38 2yvsA1 PHE 154 H -1.41 0.30 0.24 -0.55 8.34 6.92 2yvsA1 PHE 154 HA -0.57 0.19 0.77 -0.75 4.62 4.25 2yvsA1 PHE 154 HB2 -1.34 0.02 0.10 -0.04 3.15 1.89 2yvsA1 PHE 154 HB3 -1.22 -0.00 -0.11 -0.04 3.06 1.68 2yvsA1 PHE 154 HD2 -0.49 0.01 -0.35 -0.04 7.28 6.41 2yvsA1 PHE 154 HE2 0.07 0.05 -0.16 -0.04 7.38 7.30 2yvsA1 PHE 154 HZ -0.06 0.02 -0.12 -0.04 7.32 7.12 2yvsA1 GLY 155 H -0.11 0.45 0.31 -0.55 8.43 8.53 2yvsA1 GLY 155 HA2 -0.06 0.23 0.43 -0.51 4.01 4.10 2yvsA1 GLY 155 HA3 -0.31 0.14 0.89 -0.51 4.01 4.22 2yvsA1 HIS 156 H -0.21 0.19 0.16 -0.55 8.41 8.02 2yvsA1 HIS 156 HA 0.01 0.15 0.53 -0.75 4.63 4.56 2yvsA1 HIS 156 HB2 -0.00 -0.05 0.17 -0.04 3.26 3.34 2yvsA1 HIS 156 HB3 0.01 -0.02 0.08 -0.04 3.20 3.22 2yvsA1 HIS 156 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 2yvsA1 HIS 156 HE1 0.00 0.04 0.02 -0.04 7.75 7.77 2yvsA1 PRO 157 HA 0.06 0.09 0.31 -0.51 4.44 4.39 2yvsA1 PRO 157 HB2 0.04 -0.00 0.05 -0.04 2.28 2.33 2yvsA1 PRO 157 HB3 0.05 0.10 0.07 -0.04 2.02 2.20 2yvsA1 PRO 157 HG2 0.04 0.08 0.09 -0.04 2.03 2.20 2yvsA1 PRO 157 HG3 0.06 0.20 -0.02 -0.04 2.03 2.22 2yvsA1 PRO 157 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 2yvsA1 PRO 157 HD3 0.12 0.12 0.28 -0.04 3.65 4.13 2yvsA1 LYS 158 H 0.07 0.09 -0.31 -0.55 8.42 7.72 2yvsA1 LYS 158 HA 0.05 0.14 0.51 -0.75 4.32 4.27 2yvsA1 LYS 158 HB2 0.03 0.01 0.04 -0.04 1.87 1.90 2yvsA1 LYS 158 HB3 0.05 0.01 -0.04 -0.04 1.79 1.77 2yvsA1 LYS 158 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 2yvsA1 LYS 158 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 2yvsA1 LYS 158 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2yvsA1 LYS 158 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 2yvsA1 LYS 158 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2yvsA1 LYS 158 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2yvsA1 GLU 159 H 0.11 0.21 -0.26 -0.55 8.60 8.11 2yvsA1 GLU 159 HA 0.09 0.10 0.44 -0.75 4.29 4.17 2yvsA1 GLU 159 HB2 0.02 0.07 0.07 -0.04 2.09 2.21 2yvsA1 GLU 159 HB3 0.09 0.07 -0.04 -0.04 1.99 2.07 2yvsA1 GLU 159 HG2 0.17 -0.12 0.05 -0.04 2.34 2.40 2yvsA1 GLU 159 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 2yvsA1 VAL 160 H 0.06 0.48 -0.22 -0.55 8.24 8.01 2yvsA1 VAL 160 HA 0.21 0.06 0.16 -0.75 4.13 3.81 2yvsA1 VAL 160 HB 0.06 0.06 -0.17 -0.04 2.12 2.03 2yvsA1 VAL 160 HG13 0.10 0.01 -0.41 -0.04 0.97 0.62 2yvsA1 VAL 160 HG23 -0.11 0.03 -0.52 -0.04 0.95 0.31 2yvsA1 GLU 161 H 0.09 0.37 -0.38 -0.55 8.60 8.13 2yvsA1 GLU 161 HA 0.08 0.04 0.35 -0.75 4.29 4.01 2yvsA1 GLU 161 HB2 0.06 0.07 0.11 -0.04 2.09 2.28 2yvsA1 GLU 161 HB3 0.06 0.02 0.13 -0.04 1.99 2.16 2yvsA1 GLU 161 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 2yvsA1 GLU 161 HG3 0.05 0.01 -0.22 -0.04 2.34 2.14 2yvsA1 ARG 162 H 0.10 0.43 -0.28 -0.55 8.46 8.15 2yvsA1 ARG 162 HA 0.06 0.01 0.41 -0.75 4.34 4.06 2yvsA1 ARG 162 HB2 0.10 0.14 0.16 -0.04 1.90 2.25 2yvsA1 ARG 162 HB3 0.07 -0.01 0.05 -0.04 1.80 1.87 2yvsA1 ARG 162 HG2 0.05 -0.06 0.04 -0.04 1.67 1.66 2yvsA1 ARG 162 HG3 0.06 0.16 0.13 -0.04 1.67 1.97 2yvsA1 ARG 162 HD2 0.06 -0.02 -0.00 -0.04 3.22 3.22 2yvsA1 ARG 162 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 2yvsA1 PHE 163 H 0.24 0.37 -0.36 -0.55 8.34 8.04 2yvsA1 PHE 163 HA 0.03 0.09 0.40 -0.75 4.62 4.39 2yvsA1 PHE 163 HB2 0.01 -0.01 -0.04 -0.04 3.15 3.07 2yvsA1 PHE 163 HB3 0.07 0.10 0.06 -0.04 3.06 3.26 2yvsA1 PHE 163 HD2 -0.02 0.07 -0.15 -0.04 7.28 7.14 2yvsA1 PHE 163 HE2 -0.10 0.04 -0.16 -0.04 7.38 7.11 2yvsA1 PHE 163 HZ -0.45 0.00 -0.13 -0.04 7.32 6.70 2yvsA1 ARG 164 H 0.13 0.56 -0.12 -0.55 8.46 8.48 2yvsA1 ARG 164 HA -0.14 0.03 0.29 -0.75 4.34 3.77 2yvsA1 ARG 164 HB2 0.06 0.14 0.13 -0.04 1.90 2.19 2yvsA1 ARG 164 HB3 0.03 -0.03 -0.07 -0.04 1.80 1.69 2yvsA1 ARG 164 HG2 0.07 -0.01 -0.04 -0.04 1.67 1.65 2yvsA1 ARG 164 HG3 0.13 0.04 -0.05 -0.04 1.67 1.76 2yvsA1 ARG 164 HD2 0.07 -0.03 -0.04 -0.04 3.22 3.18 2yvsA1 ARG 164 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.20 2yvsA1 GLU 165 H 0.01 0.30 -0.50 -0.55 8.60 7.86 2yvsA1 GLU 165 HA -0.01 0.00 0.42 -0.75 4.29 3.96 2yvsA1 GLU 165 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 2yvsA1 GLU 165 HB3 0.02 0.19 0.18 -0.04 1.99 2.34 2yvsA1 GLU 165 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.22 2yvsA1 GLU 165 HG3 -0.00 0.05 -0.28 -0.04 2.34 2.07 2yvsA1 ALA 166 H -0.03 0.47 -0.01 -0.55 8.40 8.28 2yvsA1 ALA 166 HA -0.03 0.02 0.50 -0.75 4.34 4.08 2yvsA1 ALA 166 HB3 0.02 -0.02 0.11 -0.04 1.41 1.47 2yvsA1 PHE 167 H -0.18 0.65 -0.06 -0.55 8.34 8.19 2yvsA1 PHE 167 HA -0.16 0.00 0.39 -0.75 4.62 4.09 2yvsA1 PHE 167 HB2 -0.98 -0.05 -0.03 -0.04 3.15 2.05 2yvsA1 PHE 167 HB3 -0.63 0.06 -0.06 -0.04 3.06 2.39 2yvsA1 PHE 167 HD2 -0.07 0.17 -0.29 -0.04 7.28 7.04 2yvsA1 PHE 167 HE2 0.04 -0.06 -0.34 -0.04 7.38 6.98 2yvsA1 PHE 167 HZ 0.02 0.16 -0.23 -0.04 7.32 7.22 2yvsA1 GLY 168 H -0.03 0.37 -0.25 -0.55 8.43 7.97 2yvsA1 GLY 168 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 2yvsA1 GLY 168 HA3 -0.11 -0.03 0.44 -0.51 4.01 3.81 2yvsA1 GLY 169 H -0.09 0.03 0.19 -0.55 8.43 8.01 2yvsA1 GLY 169 HA2 0.00 -0.07 0.43 -0.51 4.01 3.86 2yvsA1 GLY 169 HA3 0.08 0.14 0.37 -0.51 4.01 4.09 2yvsA1 GLU 170 H 0.11 0.71 0.45 -0.55 8.60 9.33 2yvsA1 GLU 170 HA 0.04 0.14 0.92 -0.75 4.29 4.63 2yvsA1 GLU 170 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.14 2yvsA1 GLU 170 HB3 0.05 -0.03 -0.07 -0.04 1.99 1.91 2yvsA1 GLU 170 HG2 0.01 0.12 0.06 -0.04 2.34 2.49 2yvsA1 GLU 170 HG3 -0.12 0.12 -0.26 -0.04 2.34 2.04 2yvsA1 GLU 171 H 0.01 0.07 0.18 -0.55 8.60 8.32 2yvsA1 GLU 171 HA 0.02 0.15 0.60 -0.75 4.29 4.31 2yvsA1 GLU 171 HB2 0.03 -0.03 0.17 -0.04 2.09 2.23 2yvsA1 GLU 171 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 2yvsA1 GLU 171 HG2 0.06 -0.06 0.02 -0.04 2.34 2.31 2yvsA1 GLU 171 HG3 0.07 0.13 0.01 -0.04 2.34 2.50 2yvsA1 ALA 172 H -0.05 0.82 0.44 -0.55 8.40 9.06 2yvsA1 ALA 172 HA -0.14 0.11 0.89 -0.75 4.34 4.44 2yvsA1 ALA 172 HB3 -0.56 -0.01 -0.22 -0.04 1.41 0.59 2yvsA1 ARG 173 H -0.01 0.12 0.10 -0.55 8.46 8.11 2yvsA1 ARG 173 HA 0.18 0.18 0.85 -0.75 4.34 4.80 2yvsA1 ARG 173 HB2 0.04 0.00 0.02 -0.04 1.90 1.93 2yvsA1 ARG 173 HB3 0.07 0.02 0.10 -0.04 1.80 1.95 2yvsA1 ARG 173 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.62 2yvsA1 ARG 173 HG3 0.06 0.04 -0.18 -0.04 1.67 1.54 2yvsA1 ARG 173 HD2 -0.00 0.04 -0.12 -0.04 3.22 3.09 2yvsA1 ARG 173 HD3 -0.02 -0.09 0.01 -0.04 3.22 3.08 2yvsA1 PRO 174 HA 0.15 0.24 0.48 -0.51 4.44 4.80 2yvsA1 PRO 174 HB2 0.02 -0.05 0.01 -0.04 2.28 2.21 2yvsA1 PRO 174 HB3 -0.05 -0.00 0.04 -0.04 2.02 1.96 2yvsA1 PRO 174 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 2yvsA1 PRO 174 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2yvsA1 PRO 174 HD2 0.07 0.06 0.17 -0.04 3.68 3.94 2yvsA1 PRO 174 HD3 0.13 0.14 0.23 -0.04 3.65 4.12 2yvsA1 LEU 175 H 0.08 0.52 0.37 -0.55 8.37 8.80 2yvsA1 LEU 175 HA 0.03 0.20 0.92 -0.75 4.35 4.75 2yvsA1 LEU 175 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 2yvsA1 LEU 175 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.50 2yvsA1 LEU 175 HG 0.19 0.15 -0.11 -0.04 1.64 1.83 2yvsA1 LEU 175 HD13 -0.17 -0.01 -0.12 -0.04 0.93 0.59 2yvsA1 LEU 175 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 2yvsA1 ASP 176 H -0.01 0.30 0.08 -0.55 8.40 8.23 2yvsA1 ASP 176 HA -0.05 0.01 0.92 -0.75 4.63 4.76 2yvsA1 ASP 176 HB2 -0.02 0.05 -0.03 -0.04 2.71 2.66 2yvsA1 ASP 176 HB3 -0.02 0.06 0.18 -0.04 2.70 2.88 2yvsA1 LEU 177 H -0.08 0.61 0.11 -0.55 8.37 8.46 2yvsA1 LEU 177 HA 0.01 0.20 0.83 -0.75 4.35 4.64 2yvsA1 LEU 177 HB2 -0.08 0.17 0.06 -0.04 1.64 1.75 2yvsA1 LEU 177 HB3 0.22 -0.02 0.09 -0.04 1.64 1.89 2yvsA1 LEU 177 HG 0.02 0.03 -0.09 -0.04 1.64 1.56 2yvsA1 LEU 177 HD13 -0.08 -0.03 -0.36 -0.04 0.93 0.43 2yvsA1 LEU 177 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 2yvsA1 ARG 178 H -0.03 0.04 -0.26 -0.55 8.46 7.66 2yvsA1 ARG 178 HA 0.03 0.08 0.29 -0.75 4.34 3.99 2yvsA1 ARG 178 HB2 -0.02 0.03 -0.04 -0.04 1.90 1.83 2yvsA1 ARG 178 HB3 -0.02 0.05 -0.09 -0.04 1.80 1.71 2yvsA1 ARG 178 HG2 -0.06 -0.00 -0.20 -0.04 1.67 1.36 2yvsA1 ARG 178 HG3 -0.07 -0.07 -0.28 -0.04 1.67 1.21 2yvsA1 ARG 178 HD2 -0.04 0.06 -0.07 -0.04 3.22 3.13 2yvsA1 ARG 178 HD3 -0.06 -0.05 -0.12 -0.04 3.22 2.95 2yvsA1 PRO 179 HA -0.02 0.09 0.40 -0.51 4.44 4.40 2yvsA1 PRO 179 HB2 -0.03 0.06 -0.06 -0.04 2.28 2.22 2yvsA1 PRO 179 HB3 -0.02 0.03 0.06 -0.04 2.02 2.04 2yvsA1 PRO 179 HG2 -0.02 0.08 0.00 -0.04 2.03 2.05 2yvsA1 PRO 179 HG3 -0.02 0.01 -0.03 -0.04 2.03 1.96 2yvsA1 PRO 179 HD2 -0.01 0.28 -0.20 -0.04 3.68 3.70 2yvsA1 PRO 179 HD3 -0.02 -0.07 -0.09 -0.04 3.65 3.43 2yvsA1 ARG 180 H -0.04 0.31 -0.49 -0.55 8.46 7.69 2yvsA1 ARG 180 HA -0.19 0.14 0.75 -0.75 4.34 4.29 2yvsA1 ARG 180 HB2 -0.25 0.09 0.06 -0.04 1.90 1.76 2yvsA1 ARG 180 HB3 -0.45 -0.02 0.13 -0.04 1.80 1.41 2yvsA1 ARG 180 HG2 -0.10 0.02 -0.06 -0.04 1.67 1.48 2yvsA1 ARG 180 HG3 -0.07 -0.05 -0.05 -0.04 1.67 1.46 2yvsA1 ARG 180 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.13 2yvsA1 ARG 180 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 2yvsA1 PHE 181 H 0.03 0.32 -0.36 -0.55 8.34 7.78 2yvsA1 PHE 181 HA -0.02 0.10 0.77 -0.75 4.62 4.72 2yvsA1 PHE 181 HB2 -0.09 0.00 0.02 -0.04 3.15 3.05 2yvsA1 PHE 181 HB3 -0.06 -0.04 -0.10 -0.04 3.06 2.82 2yvsA1 PHE 181 HD2 -0.05 0.07 -0.17 -0.04 7.28 7.09 2yvsA1 PHE 181 HE2 0.01 -0.05 -0.20 -0.04 7.38 7.11 2yvsA1 PHE 181 HZ 0.10 -0.03 -0.10 -0.04 7.32 7.25 2yvsA1 PRO 182 HA 0.02 0.07 0.44 -0.51 4.44 4.46 2yvsA1 PRO 182 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 2yvsA1 PRO 182 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2yvsA1 PRO 182 HG2 -0.01 -0.03 -0.02 -0.04 2.03 1.94 2yvsA1 PRO 182 HG3 -0.03 0.08 0.01 -0.04 2.03 2.05 2yvsA1 PRO 182 HD2 -0.06 0.17 -0.30 -0.04 3.68 3.44 2yvsA1 PRO 182 HD3 -0.05 0.30 -0.36 -0.04 3.65 3.49 2yvsA1 ARG 183 H 0.04 0.10 -0.30 -0.55 8.46 7.75 2yvsA1 ARG 183 HA 0.02 0.18 0.75 -0.75 4.34 4.54 2yvsA1 ARG 183 HB2 0.04 -0.03 -0.07 -0.04 1.90 1.80 2yvsA1 ARG 183 HB3 0.02 0.05 0.16 -0.04 1.80 1.99 2yvsA1 ARG 183 HG2 0.01 0.03 -0.03 -0.04 1.67 1.64 2yvsA1 ARG 183 HG3 0.01 -0.06 -0.12 -0.04 1.67 1.46 2yvsA1 ARG 183 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 2yvsA1 ARG 183 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2yvsA1 GLY 184 H 0.07 0.44 -0.38 -0.55 8.43 8.01 2yvsA1 GLY 184 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 2yvsA1 GLY 184 HA3 0.01 0.27 0.81 -0.51 4.01 4.59 2yvsA1 LEU 185 H -0.09 0.16 0.05 -0.55 8.37 7.95 2yvsA1 LEU 185 HA -0.21 0.10 0.71 -0.75 4.35 4.19 2yvsA1 LEU 185 HB2 -0.41 -0.08 0.08 -0.04 1.64 1.19 2yvsA1 LEU 185 HB3 -0.28 0.05 0.19 -0.04 1.64 1.56 2yvsA1 LEU 185 HG -0.40 0.13 -0.12 -0.04 1.64 1.22 2yvsA1 LEU 185 HD13 -1.33 -0.02 -0.08 -0.04 0.93 -0.54 2yvsA1 LEU 185 HD23 -0.91 -0.02 -0.05 -0.04 0.89 -0.12 2yvsA1 GLY 186 H 0.05 0.33 0.08 -0.55 8.43 8.34 2yvsA1 GLY 186 HA2 0.02 0.18 0.64 -0.51 4.01 4.35 2yvsA1 GLY 186 HA3 0.01 0.20 0.15 -0.51 4.01 3.86 2yvsA1 LEU 187 H -0.07 0.73 0.05 -0.55 8.37 8.53 2yvsA1 LEU 187 HA -0.07 0.22 1.01 -0.75 4.35 4.76 2yvsA1 LEU 187 HB2 -0.16 0.07 0.08 -0.04 1.64 1.59 2yvsA1 LEU 187 HB3 -0.13 -0.03 0.08 -0.04 1.64 1.51 2yvsA1 LEU 187 HG -0.39 0.03 0.01 -0.04 1.64 1.26 2yvsA1 LEU 187 HD13 -0.46 -0.01 -0.02 -0.04 0.93 0.40 2yvsA1 LEU 187 HD23 -0.64 -0.00 -0.08 -0.04 0.89 0.12 2yvsA1 GLY 188 H 0.00 0.73 0.25 -0.55 8.43 8.87 2yvsA1 GLY 188 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 2yvsA1 GLY 188 HA3 0.03 0.04 0.38 -0.51 4.01 3.95 2yvsA1 GLU 189 H 0.02 0.14 0.03 -0.55 8.60 8.23 2yvsA1 GLU 189 HA -0.02 0.18 0.65 -0.75 4.29 4.34 2yvsA1 GLU 189 HB2 0.00 -0.03 0.20 -0.04 2.09 2.22 2yvsA1 GLU 189 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 2yvsA1 GLU 189 HG2 -0.05 0.06 -0.03 -0.04 2.34 2.27 2yvsA1 GLU 189 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 2yvsA1 GLY 190 H 0.14 0.44 -0.39 -0.55 8.43 8.08 2yvsA1 GLY 190 HA2 0.14 0.07 0.71 -0.51 4.01 4.41 2yvsA1 GLY 190 HA3 0.27 0.17 0.54 -0.51 4.01 4.48 2yvsA1 PRO 191 HA 0.48 0.14 0.58 -0.51 4.44 5.14 2yvsA1 PRO 191 HB2 0.19 0.01 0.20 -0.04 2.28 2.64 2yvsA1 PRO 191 HB3 0.16 0.03 0.10 -0.04 2.02 2.27 2yvsA1 PRO 191 HG2 0.20 0.03 -0.00 -0.04 2.03 2.21 2yvsA1 PRO 191 HG3 -0.04 0.04 0.09 -0.04 2.03 2.07 2yvsA1 PRO 191 HD2 0.25 0.09 0.24 -0.04 3.68 4.21 2yvsA1 PRO 191 HD3 0.10 0.11 0.22 -0.04 3.65 4.04 2yvsA1 LEU 192 H 0.56 0.26 -0.18 -0.55 8.37 8.47 2yvsA1 LEU 192 HA 0.25 0.38 1.19 -0.75 4.35 5.42 2yvsA1 LEU 192 HB2 0.37 -0.02 -0.07 -0.04 1.64 1.88 2yvsA1 LEU 192 HB3 0.44 -0.06 0.06 -0.04 1.64 2.04 2yvsA1 LEU 192 HG 0.45 0.00 -0.23 -0.04 1.64 1.83 2yvsA1 LEU 192 HD13 0.15 0.06 -0.02 -0.04 0.93 1.09 2yvsA1 LEU 192 HD23 -0.42 -0.02 -0.10 -0.04 0.89 0.30 2yvsA1 TRP 193 H 0.09 0.63 0.42 -0.55 7.97 8.57 2yvsA1 TRP 193 HA 0.28 0.10 0.76 -0.75 4.62 5.00 2yvsA1 TRP 193 HB2 0.17 0.18 0.22 -0.04 3.23 3.75 2yvsA1 TRP 193 HB3 0.14 0.02 0.09 -0.04 3.23 3.44 2yvsA1 TRP 193 HD1 0.43 0.10 -0.17 -0.04 7.22 7.53 2yvsA1 TRP 193 HE1 -0.30 -0.03 -0.15 -0.04 10.20 9.68 2yvsA1 TRP 193 HE3 0.15 -0.07 -0.59 -0.04 7.59 7.03 2yvsA1 TRP 193 HZ2 -0.16 -0.03 -0.13 -0.04 7.44 7.08 2yvsA1 TRP 193 HZ3 0.09 -0.01 -0.14 -0.04 7.13 7.03 2yvsA1 TRP 193 HH2 0.03 -0.03 -0.10 -0.04 7.19 7.04 2yvsA1 ASP 194 H 0.34 0.52 0.36 -0.55 8.40 9.08 2yvsA1 ASP 194 HA 0.11 0.20 1.00 -0.75 4.63 5.19 2yvsA1 ASP 194 HB2 -0.09 0.03 0.40 -0.04 2.71 3.00 2yvsA1 ASP 194 HB3 0.02 0.03 0.19 -0.04 2.70 2.90 2yvsA1 LEU 195 H -0.22 0.25 0.20 -0.55 8.37 8.06 2yvsA1 LEU 195 HA -0.16 0.10 0.43 -0.75 4.35 3.97 2yvsA1 LEU 195 HB2 -0.19 0.10 0.13 -0.04 1.64 1.64 2yvsA1 LEU 195 HB3 -0.14 -0.00 0.11 -0.04 1.64 1.57 2yvsA1 LEU 195 HG -0.48 0.00 0.05 -0.04 1.64 1.18 2yvsA1 LEU 195 HD13 -0.14 0.04 0.05 -0.04 0.93 0.84 2yvsA1 LEU 195 HD23 -0.31 -0.01 -0.02 -0.04 0.89 0.52 2yvsA1 ARG 196 H -0.11 -0.13 -0.27 -0.55 8.46 7.40 2yvsA1 ARG 196 HA -0.25 0.27 1.07 -0.75 4.34 4.67 2yvsA1 ARG 196 HB2 -0.40 -0.07 0.07 -0.04 1.90 1.47 2yvsA1 ARG 196 HB3 -1.08 0.06 -0.03 -0.04 1.80 0.71 2yvsA1 ARG 196 HG2 -0.25 0.03 -0.04 -0.04 1.67 1.37 2yvsA1 ARG 196 HG3 -0.21 -0.05 -0.12 -0.04 1.67 1.25 2yvsA1 ARG 196 HD2 -0.30 0.02 0.01 -0.04 3.22 2.90 2yvsA1 ARG 196 HD3 -0.16 -0.04 0.00 -0.04 3.22 2.98 2yvsA1 PHE 197 H -0.04 -0.07 0.09 -0.55 8.34 7.77 2yvsA1 PHE 197 HA -0.10 0.28 1.00 -0.75 4.62 5.04 2yvsA1 PHE 197 HB2 -0.79 -0.08 -0.08 -0.04 3.15 2.16 2yvsA1 PHE 197 HB3 -0.42 0.07 -0.00 -0.04 3.06 2.67 2yvsA1 PHE 197 HD2 0.02 -0.02 0.00 -0.04 7.28 7.24 2yvsA1 PHE 197 HE2 0.08 0.13 0.03 -0.04 7.38 7.58 2yvsA1 PHE 197 HZ 0.25 0.05 0.02 -0.04 7.32 7.60 2yvsA1 ARG 198 H 0.01 0.25 0.23 -0.55 8.46 8.41 2yvsA1 ARG 198 HA 0.23 0.13 1.07 -0.75 4.34 5.02 2yvsA1 ARG 198 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 2yvsA1 ARG 198 HB3 -0.02 -0.04 0.23 -0.04 1.80 1.93 2yvsA1 ARG 198 HG2 0.08 0.15 0.10 -0.04 1.67 1.96 2yvsA1 ARG 198 HG3 0.14 0.02 0.06 -0.04 1.67 1.84 2yvsA1 ARG 198 HD2 -0.41 -0.06 0.00 -0.04 3.22 2.72 2yvsA1 ARG 198 HD3 -0.13 -0.08 0.03 -0.04 3.22 3.00 2yvsA1 TYR 199 H 0.32 0.77 0.36 -0.55 8.29 9.19 2yvsA1 TYR 199 HA 0.05 0.28 1.01 -0.75 4.56 5.15 2yvsA1 TYR 199 HB2 -0.02 -0.08 0.03 -0.04 3.06 2.95 2yvsA1 TYR 199 HB3 -0.24 0.01 0.01 -0.04 2.98 2.72 2yvsA1 TYR 199 HD2 0.05 0.13 -0.24 -0.04 7.15 7.05 2yvsA1 TYR 199 HE2 0.20 -0.01 -0.08 -0.04 6.85 6.91 2yvsA1 GLN 200 H 0.20 0.67 0.02 -0.55 8.47 8.82 2yvsA1 GLN 200 HA 0.42 0.06 0.59 -0.75 4.36 4.68 2yvsA1 GLN 200 HB2 0.14 -0.07 -0.58 -0.04 2.15 1.60 2yvsA1 GLN 200 HB3 0.10 0.04 -0.44 -0.04 2.02 1.68 2yvsA1 GLN 200 HG2 0.10 0.24 -0.29 -0.04 2.40 2.41 2yvsA1 GLN 200 HG3 0.12 -0.04 -0.03 -0.04 2.39 2.40 2yvsA1 GLN 200 HE21 0.03 -0.02 -0.09 -0.04 6.97 6.85 2yvsA1 GLN 200 HE22 0.06 0.05 -0.17 -0.04 7.69 7.59 2yvsA1 ASP 201 H 0.23 0.15 0.12 -0.55 8.40 8.34 2yvsA1 ASP 201 HA 0.38 0.21 0.53 -0.75 4.63 4.99 2yvsA1 ASP 201 HB2 -0.09 0.23 0.28 -0.04 2.71 3.09 2yvsA1 ASP 201 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 2yvsA1 GLY 202 H 0.11 0.46 0.03 -0.55 8.43 8.49 2yvsA1 GLY 202 HA2 0.04 0.20 0.24 -0.51 4.01 3.98 2yvsA1 GLY 202 HA3 0.04 -0.03 0.34 -0.51 4.01 3.85 2yvsA1 GLY 203 H 0.08 0.29 -0.45 -0.55 8.43 7.81 2yvsA1 GLY 203 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 2yvsA1 GLY 203 HA3 0.03 0.05 0.06 -0.51 4.01 3.64 2yvsA1 ALA 204 H -0.03 0.16 0.22 -0.55 8.40 8.21 2yvsA1 ALA 204 HA -0.04 0.09 0.51 -0.75 4.34 4.14 2yvsA1 ALA 204 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 2yvsA1 SER 205 H -0.09 0.08 0.19 -0.55 8.46 8.10 2yvsA1 SER 205 HA -0.28 0.11 0.64 -0.75 4.49 4.20 2yvsA1 SER 205 HB2 -0.05 -0.02 0.11 -0.04 3.95 3.95 2yvsA1 SER 205 HB3 -0.10 -0.05 0.09 -0.04 3.93 3.82 2yvsA1 PRO 206 HA -0.24 0.07 0.50 -0.51 4.44 4.26 2yvsA1 PRO 206 HB2 -0.27 0.08 -0.02 -0.04 2.28 2.03 2yvsA1 PRO 206 HB3 -0.39 -0.02 0.09 -0.04 2.02 1.67 2yvsA1 PRO 206 HG2 -0.78 0.04 0.00 -0.04 2.03 1.25 2yvsA1 PRO 206 HG3 -1.42 0.07 0.05 -0.04 2.03 0.68 2yvsA1 PRO 206 HD2 -1.45 0.07 0.21 -0.04 3.68 2.47 2yvsA1 PRO 206 HD3 -1.22 0.11 0.17 -0.04 3.65 2.67 2yvsA1 PRO 207 HA -0.08 0.12 0.54 -0.51 4.44 4.51 2yvsA1 PRO 207 HB2 -0.04 0.03 0.01 -0.04 2.28 2.24 2yvsA1 PRO 207 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.02 2yvsA1 PRO 207 HG2 -0.06 0.01 0.13 -0.04 2.03 2.06 2yvsA1 PRO 207 HG3 -0.05 -0.02 0.09 -0.04 2.03 2.01 2yvsA1 PRO 207 HD2 -0.11 0.06 0.21 -0.04 3.68 3.79 2yvsA1 PRO 207 HD3 -0.10 0.13 0.19 -0.04 3.65 3.82 2yvsA1 PRO 208 HA -0.11 0.15 0.55 -0.51 4.44 4.52 2yvsA1 PRO 208 HB2 0.06 -0.06 -0.05 -0.04 2.28 2.19 2yvsA1 PRO 208 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 2yvsA1 PRO 208 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 2yvsA1 PRO 208 HG3 -0.05 0.16 0.04 -0.04 2.03 2.13 2yvsA1 PRO 208 HD2 -0.02 -0.00 0.19 -0.04 3.68 3.81 2yvsA1 PRO 208 HD3 -0.06 0.20 0.28 -0.04 3.65 4.03 2yvsA1 PRO 209 HA 0.02 0.18 0.55 -0.51 4.44 4.68 2yvsA1 PRO 209 HB2 0.07 -0.10 0.09 -0.04 2.28 2.30 2yvsA1 PRO 209 HB3 0.02 0.11 0.13 -0.04 2.02 2.23 2yvsA1 PRO 209 HG2 0.21 -0.28 0.08 -0.04 2.03 2.00 2yvsA1 PRO 209 HG3 0.03 0.11 0.08 -0.04 2.03 2.22 2yvsA1 PRO 209 HD2 -0.16 0.11 0.23 -0.04 3.68 3.82 2yvsA1 PRO 209 HD3 -0.11 0.26 0.19 -0.04 3.65 3.95 2yvsA1 PRO 210 HA 0.04 0.11 0.40 -0.51 4.44 4.48 2yvsA1 PRO 210 HB2 0.04 -0.03 0.09 -0.04 2.28 2.34 2yvsA1 PRO 210 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2yvsA1 PRO 210 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 2yvsA1 PRO 210 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 2yvsA1 PRO 210 HD2 0.04 0.07 0.22 -0.04 3.68 3.96 2yvsA1 PRO 210 HD3 0.02 0.22 0.25 -0.04 3.65 4.10 2yvsA1 ALA 211 H 0.08 0.13 -0.17 -0.55 8.40 7.89 2yvsA1 ALA 211 HA 0.04 0.04 0.37 -0.75 4.34 4.04 2yvsA1 ALA 211 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 2yvsA1 PHE 212 H 0.27 0.23 -0.30 -0.55 8.34 7.98 2yvsA1 PHE 212 HA 0.02 0.04 0.45 -0.75 4.62 4.37 2yvsA1 PHE 212 HB2 0.01 0.02 0.13 -0.04 3.15 3.27 2yvsA1 PHE 212 HB3 0.00 0.06 -0.08 -0.04 3.06 3.01 2yvsA1 PHE 212 HD2 0.00 -0.06 -0.03 -0.04 7.28 7.15 2yvsA1 PHE 212 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.30 2yvsA1 PHE 212 HZ 0.01 0.23 0.03 -0.04 7.32 7.54 2yvsA1 LEU 213 H 0.13 0.38 -0.17 -0.55 8.37 8.16 2yvsA1 LEU 213 HA 0.08 0.08 0.39 -0.75 4.35 4.15 2yvsA1 LEU 213 HB2 0.05 0.07 0.11 -0.04 1.64 1.82 2yvsA1 LEU 213 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.60 2yvsA1 LEU 213 HG 0.07 0.07 -0.13 -0.04 1.64 1.60 2yvsA1 LEU 213 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2yvsA1 LEU 213 HD23 0.04 0.00 -0.00 -0.04 0.89 0.89 2yvsA1 ARG 214 H 0.04 0.42 -0.26 -0.55 8.46 8.10 2yvsA1 ARG 214 HA 0.01 0.04 0.43 -0.75 4.34 4.07 2yvsA1 ARG 214 HB2 0.01 0.12 0.18 -0.04 1.90 2.17 2yvsA1 ARG 214 HB3 0.00 -0.05 -0.02 -0.04 1.80 1.69 2yvsA1 ARG 214 HG2 0.02 -0.02 0.01 -0.04 1.67 1.63 2yvsA1 ARG 214 HG3 0.02 0.11 -0.01 -0.04 1.67 1.75 2yvsA1 ARG 214 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2yvsA1 ARG 214 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2yvsA1 LEU 215 H -0.05 0.49 0.01 -0.55 8.37 8.27 2yvsA1 LEU 215 HA -0.03 -0.01 0.41 -0.75 4.35 3.97 2yvsA1 LEU 215 HB2 -0.07 -0.07 0.06 -0.04 1.64 1.51 2yvsA1 LEU 215 HB3 -0.09 -0.04 0.09 -0.04 1.64 1.56 2yvsA1 LEU 215 HG -0.26 -0.09 -0.06 -0.04 1.64 1.19 2yvsA1 LEU 215 HD13 -0.50 0.04 0.06 -0.04 0.93 0.49 2yvsA1 LEU 215 HD23 -0.24 0.04 -0.35 -0.04 0.89 0.30 2yvsA1 ALA 216 H -0.02 0.33 -0.54 -0.55 8.40 7.62 2yvsA1 ALA 216 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2yvsA1 ALA 216 HB3 0.05 0.06 0.07 -0.04 1.41 1.54 2yvsA1 ARG 217 H 0.01 0.32 -0.30 -0.55 8.46 7.93 2yvsA1 ARG 217 HA 0.02 0.00 0.42 -0.75 4.34 4.04 2yvsA1 ARG 217 HB2 0.02 0.00 0.15 -0.04 1.90 2.02 2yvsA1 ARG 217 HB3 0.01 0.12 0.12 -0.04 1.80 2.01 2yvsA1 ARG 217 HG2 0.01 -0.08 0.01 -0.04 1.67 1.56 2yvsA1 ARG 217 HG3 0.01 -0.03 -0.10 -0.04 1.67 1.52 2yvsA1 ARG 217 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 2yvsA1 ARG 217 HD3 0.01 -0.08 0.04 -0.04 3.22 3.15 2yvsA1 VAL 218 H 0.01 0.21 -0.45 -0.55 8.24 7.46 2yvsA1 VAL 218 HA 0.02 0.15 0.85 -0.75 4.13 4.39 2yvsA1 VAL 218 HB 0.01 -0.25 0.17 -0.04 2.12 2.00 2yvsA1 VAL 218 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.84 2yvsA1 VAL 218 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 2yvsA1 LEU 219 H 0.01 -0.03 0.04 -0.55 8.37 7.85 2yvsA1 LEU 219 HA 0.02 -0.02 0.18 -0.75 4.35 3.78 2yvsA1 LEU 219 HB2 0.08 -0.07 0.04 -0.04 1.64 1.65 2yvsA1 LEU 219 HB3 0.04 -0.07 -0.12 -0.04 1.64 1.45 2yvsA1 LEU 219 HG 0.05 0.46 -0.14 -0.04 1.64 1.96 2yvsA1 LEU 219 HD13 0.20 -0.03 0.12 -0.04 0.93 1.18 2yvsA1 LEU 219 HD23 0.11 -0.05 -0.08 -0.04 0.89 0.82