============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 11 0.900 15.443 10.033 -2.480 -99.200 -91.000 TRP 12 1.040 12.295 14.283 3.600 -99.200 -91.000 TRP6 12 1.020 10.110 15.160 3.852 -99.200 -91.000 PHE 17 1.000 18.049 8.309 1.777 -99.200 -91.000 PHE 19 1.000 16.079 4.151 5.196 -99.200 -91.000 PHE 29 1.000 13.023 2.278 19.331 -99.200 -91.000 PHE 34 1.000 23.989 4.917 18.624 -99.200 -91.000 TYR 51 0.840 21.787 6.099 8.916 -99.200 -91.000 TRP 58 1.040 4.394 5.689 19.951 -99.200 -91.000 TRP6 58 1.020 2.907 5.794 18.116 -99.200 -91.000 PHE 64 1.000 16.482 3.401 10.605 -99.200 -91.000 TYR 65 0.840 16.104 14.077 8.015 -99.200 -91.000 HIS 80 0.900 21.382 5.427 -6.237 -99.200 -91.000 TRP 109 1.040 15.531 23.921 27.019 -99.200 -91.000 TRP6 109 1.020 15.295 25.984 25.889 -99.200 -91.000 PHE 110 1.000 13.458 16.620 22.512 -99.200 -91.000 PHE 120 1.000 17.041 15.827 19.697 -99.200 -91.000 TYR 130 0.840 4.847 15.724 23.619 -99.200 -91.000 PHE 133 1.000 11.338 16.598 30.895 -99.200 -91.000 HIS 140 0.900 16.287 20.607 12.177 -99.200 -91.000 TYR 150 0.840 12.084 13.624 9.033 -99.200 -91.000 TYR 174 0.840 9.752 23.395 13.948 -99.200 -91.000 TYR 175 0.840 14.098 29.977 17.997 -99.200 -91.000 PHE 183 1.000 12.527 29.537 8.236 -99.200 -91.000 HIS 184 0.900 9.818 32.110 11.015 -99.200 -91.000 HIS 185 0.900 11.792 33.208 14.824 -99.200 -91.000 PHE 199 1.000 17.098 31.576 27.018 -99.200 -91.000 PHE 222 1.000 24.732 21.929 17.761 -99.200 -91.000 TYR 233 0.840 21.958 30.572 29.665 -99.200 -91.000 PHE 246 1.000 25.403 19.400 29.259 -99.200 -91.000 PHE 252 1.000 28.313 15.522 11.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vnjA1 PRO 16 HA 0.00 -0.02 0.09 -0.51 4.44 4.00 2vnjA1 PRO 16 HB2 0.00 -0.07 0.05 -0.04 2.28 2.22 2vnjA1 PRO 16 HB3 0.00 0.00 0.04 -0.04 2.02 2.03 2vnjA1 PRO 16 HG2 -0.00 -0.03 -0.06 -0.04 2.03 1.89 2vnjA1 PRO 16 HG3 0.00 0.02 -0.02 -0.04 2.03 1.99 2vnjA1 PRO 16 HD2 -0.01 -0.02 -0.14 -0.04 3.68 3.47 2vnjA1 PRO 16 HD3 -0.00 0.02 -0.07 -0.04 3.65 3.55 2vnjA1 ASP 17 H 0.00 0.08 0.01 -0.55 8.40 7.95 2vnjA1 ASP 17 HA 0.01 0.06 0.52 -0.75 4.63 4.46 2vnjA1 ASP 17 HB2 0.01 -0.00 0.03 -0.04 2.71 2.71 2vnjA1 ASP 17 HB3 0.01 0.08 0.09 -0.04 2.70 2.84 2vnjA1 ALA 18 H 0.01 0.16 0.27 -0.55 8.40 8.28 2vnjA1 ALA 18 HA 0.00 0.31 1.04 -0.75 4.34 4.94 2vnjA1 ALA 18 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 2vnjA1 GLN 19 H 0.01 0.55 0.38 -0.55 8.47 8.87 2vnjA1 GLN 19 HA 0.03 0.14 0.79 -0.75 4.36 4.56 2vnjA1 GLN 19 HB2 0.05 -0.05 -0.03 -0.04 2.15 2.08 2vnjA1 GLN 19 HB3 0.06 0.05 0.05 -0.04 2.02 2.15 2vnjA1 GLN 19 HG2 0.03 -0.05 -0.36 -0.04 2.40 1.98 2vnjA1 GLN 19 HG3 0.05 0.06 -0.07 -0.04 2.39 2.39 2vnjA1 GLN 19 HE21 0.02 -0.11 -0.04 -0.04 6.97 6.81 2vnjA1 GLN 19 HE22 0.02 -0.04 -0.15 -0.04 7.69 7.48 2vnjA1 THR 20 H 0.04 0.12 0.19 -0.55 8.28 8.08 2vnjA1 THR 20 HA 0.03 0.33 1.12 -0.75 4.39 5.11 2vnjA1 THR 20 HB 0.03 -0.08 0.05 -0.04 4.32 4.29 2vnjA1 THR 20 HG23 0.02 0.09 -0.08 -0.04 1.22 1.21 2vnjA1 VAL 21 H 0.03 0.68 0.25 -0.55 8.24 8.66 2vnjA1 VAL 21 HA 0.15 0.13 0.59 -0.75 4.13 4.24 2vnjA1 VAL 21 HB 0.02 0.06 0.06 -0.04 2.12 2.22 2vnjA1 VAL 21 HG13 0.10 -0.02 -0.34 -0.04 0.97 0.67 2vnjA1 VAL 21 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.70 2vnjA1 THR 22 H 0.11 0.79 0.45 -0.55 8.28 9.08 2vnjA1 THR 22 HA 0.05 0.14 0.88 -0.75 4.39 4.70 2vnjA1 THR 22 HB 0.05 -0.02 -0.01 -0.04 4.32 4.29 2vnjA1 THR 22 HG23 0.04 0.03 -0.12 -0.04 1.22 1.13 2vnjA1 SER 23 H 0.12 0.30 0.28 -0.55 8.46 8.61 2vnjA1 SER 23 HA 0.06 0.14 0.61 -0.75 4.49 4.55 2vnjA1 SER 23 HB2 0.06 0.04 0.02 -0.04 3.95 4.03 2vnjA1 SER 23 HB3 0.06 0.13 -0.15 -0.04 3.93 3.92 2vnjA1 VAL 24 H 0.07 0.29 0.18 -0.55 8.24 8.23 2vnjA1 VAL 24 HA 0.18 0.23 0.97 -0.75 4.13 4.76 2vnjA1 VAL 24 HB 0.08 -0.04 0.02 -0.04 2.12 2.13 2vnjA1 VAL 24 HG13 0.09 0.04 -0.14 -0.04 0.97 0.91 2vnjA1 VAL 24 HG23 0.10 0.01 -0.40 -0.04 0.95 0.62 2vnjA1 ARG 25 H 0.08 0.75 0.31 -0.55 8.46 9.04 2vnjA1 ARG 25 HA -0.12 0.14 0.81 -0.75 4.34 4.43 2vnjA1 ARG 25 HB2 -0.09 -0.08 0.05 -0.04 1.90 1.75 2vnjA1 ARG 25 HB3 -0.71 0.04 -0.08 -0.04 1.80 1.02 2vnjA1 ARG 25 HG2 -0.15 0.04 -0.03 -0.04 1.67 1.48 2vnjA1 ARG 25 HG3 -0.02 0.02 -0.52 -0.04 1.67 1.12 2vnjA1 ARG 25 HD2 0.10 -0.00 -0.11 -0.04 3.22 3.16 2vnjA1 ARG 25 HD3 0.08 0.02 -0.13 -0.04 3.22 3.15 2vnjA1 HIS 26 H -0.04 0.20 0.15 -0.55 8.41 8.18 2vnjA1 HIS 26 HA 0.09 0.09 0.99 -0.75 4.63 5.05 2vnjA1 HIS 26 HB2 -0.08 -0.02 0.14 -0.04 3.26 3.25 2vnjA1 HIS 26 HB3 -0.02 0.06 0.02 -0.04 3.20 3.22 2vnjA1 HIS 26 HD2 -0.06 -0.04 -0.10 -0.04 6.97 6.72 2vnjA1 HIS 26 HE1 -0.58 0.17 0.04 -0.04 7.75 7.33 2vnjA1 TRP 27 H 0.31 0.66 0.42 -0.55 7.97 8.81 2vnjA1 TRP 27 HA 0.13 0.17 0.82 -0.75 4.62 5.00 2vnjA1 TRP 27 HB2 0.15 -0.05 -0.02 -0.04 3.23 3.27 2vnjA1 TRP 27 HB3 0.16 -0.04 -0.01 -0.04 3.23 3.31 2vnjA1 TRP 27 HD1 0.11 -0.05 -0.21 -0.04 7.22 7.03 2vnjA1 TRP 27 HE1 0.06 0.01 -0.08 -0.04 10.20 10.14 2vnjA1 TRP 27 HE3 0.14 -0.01 -0.04 -0.04 7.59 7.63 2vnjA1 TRP 27 HZ2 0.25 0.04 -0.10 -0.04 7.44 7.58 2vnjA1 TRP 27 HZ3 0.10 0.02 -0.12 -0.04 7.13 7.09 2vnjA1 TRP 27 HH2 0.11 0.05 -0.09 -0.04 7.19 7.22 2vnjA1 THR 28 H 0.28 0.51 0.35 -0.55 8.28 8.87 2vnjA1 THR 28 HA 0.13 0.23 0.57 -0.75 4.39 4.57 2vnjA1 THR 28 HB 0.09 -0.06 0.18 -0.04 4.32 4.50 2vnjA1 THR 28 HG23 0.18 0.01 -0.30 -0.04 1.22 1.07 2vnjA1 ASP 29 H 0.06 0.16 0.15 -0.55 8.40 8.23 2vnjA1 ASP 29 HA 0.03 0.19 0.44 -0.75 4.63 4.54 2vnjA1 ASP 29 HB2 0.01 0.07 0.14 -0.04 2.71 2.88 2vnjA1 ASP 29 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 2vnjA1 THR 30 H 0.08 -0.11 -0.41 -0.55 8.28 7.29 2vnjA1 THR 30 HA 0.05 0.37 1.01 -0.75 4.39 5.06 2vnjA1 THR 30 HB -0.00 -0.03 0.22 -0.04 4.32 4.46 2vnjA1 THR 30 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 2vnjA1 LEU 31 H 0.17 0.26 -0.12 -0.55 8.37 8.14 2vnjA1 LEU 31 HA 0.05 0.38 0.99 -0.75 4.35 5.01 2vnjA1 LEU 31 HB2 0.20 -0.15 0.02 -0.04 1.64 1.66 2vnjA1 LEU 31 HB3 0.04 0.08 -0.03 -0.04 1.64 1.69 2vnjA1 LEU 31 HG -0.00 -0.03 -0.47 -0.04 1.64 1.10 2vnjA1 LEU 31 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.89 2vnjA1 LEU 31 HD23 -0.35 0.03 -0.05 -0.04 0.89 0.48 2vnjA1 PHE 32 H -0.03 0.75 0.36 -0.55 8.34 8.86 2vnjA1 PHE 32 HA 0.21 0.01 0.85 -0.75 4.62 4.94 2vnjA1 PHE 32 HB2 -0.53 0.13 0.07 -0.04 3.15 2.78 2vnjA1 PHE 32 HB3 -0.29 -0.01 -0.13 -0.04 3.06 2.59 2vnjA1 PHE 32 HD2 -0.08 -0.02 -0.29 -0.04 7.28 6.85 2vnjA1 PHE 32 HE2 -0.15 0.08 -0.23 -0.04 7.38 7.04 2vnjA1 PHE 32 HZ -0.10 -0.10 -0.36 -0.04 7.32 6.73 2vnjA1 SER 33 H 0.24 0.77 0.45 -0.55 8.46 9.37 2vnjA1 SER 33 HA -0.11 0.27 1.13 -0.75 4.49 5.03 2vnjA1 SER 33 HB2 0.04 0.07 0.10 -0.04 3.95 4.13 2vnjA1 SER 33 HB3 0.09 -0.11 0.01 -0.04 3.93 3.88 2vnjA1 PHE 34 H -0.27 0.45 0.37 -0.55 8.34 8.35 2vnjA1 PHE 34 HA 0.08 0.15 0.67 -0.75 4.62 4.76 2vnjA1 PHE 34 HB2 0.09 0.11 0.12 -0.04 3.15 3.42 2vnjA1 PHE 34 HB3 0.14 0.03 -0.11 -0.04 3.06 3.08 2vnjA1 PHE 34 HD2 -0.08 0.01 -0.38 -0.04 7.28 6.80 2vnjA1 PHE 34 HE2 -0.22 -0.01 -0.21 -0.04 7.38 6.90 2vnjA1 PHE 34 HZ -0.53 -0.01 -0.16 -0.04 7.32 6.58 2vnjA1 ARG 35 H 0.19 0.46 0.34 -0.55 8.46 8.90 2vnjA1 ARG 35 HA -0.05 0.39 1.22 -0.75 4.34 5.15 2vnjA1 ARG 35 HB2 0.06 -0.11 0.06 -0.04 1.90 1.86 2vnjA1 ARG 35 HB3 -0.00 0.08 -0.03 -0.04 1.80 1.80 2vnjA1 ARG 35 HG2 -0.05 0.01 -0.22 -0.04 1.67 1.37 2vnjA1 ARG 35 HG3 0.04 -0.12 -0.36 -0.04 1.67 1.20 2vnjA1 ARG 35 HD2 0.04 0.00 -0.18 -0.04 3.22 3.05 2vnjA1 ARG 35 HD3 0.04 -0.02 -0.14 -0.04 3.22 3.06 2vnjA1 VAL 36 H 0.04 0.72 0.34 -0.55 8.24 8.79 2vnjA1 VAL 36 HA 0.13 0.19 1.07 -0.75 4.13 4.76 2vnjA1 VAL 36 HB 0.14 -0.03 -0.16 -0.04 2.12 2.03 2vnjA1 VAL 36 HG13 0.39 -0.02 -0.39 -0.04 0.97 0.91 2vnjA1 VAL 36 HG23 0.20 0.06 -0.24 -0.04 0.95 0.93 2vnjA1 THR 37 H 0.07 0.35 0.26 -0.55 8.28 8.40 2vnjA1 THR 37 HA 0.03 0.06 0.52 -0.75 4.39 4.25 2vnjA1 THR 37 HB 0.03 0.09 0.08 -0.04 4.32 4.48 2vnjA1 THR 37 HG23 0.04 0.05 0.08 -0.04 1.22 1.35 2vnjA1 ARG 38 H 0.03 0.20 0.22 -0.55 8.46 8.35 2vnjA1 ARG 38 HA 0.03 0.18 0.85 -0.75 4.34 4.65 2vnjA1 ARG 38 HB2 0.01 -0.05 -0.10 -0.04 1.90 1.72 2vnjA1 ARG 38 HB3 0.03 0.11 0.11 -0.04 1.80 2.01 2vnjA1 ARG 38 HG2 0.04 0.12 -0.26 -0.04 1.67 1.53 2vnjA1 ARG 38 HG3 0.04 -0.10 -0.11 -0.04 1.67 1.46 2vnjA1 ARG 38 HD2 0.05 -0.07 -0.13 -0.04 3.22 3.04 2vnjA1 ARG 38 HD3 0.08 0.10 -0.11 -0.04 3.22 3.25 2vnjA1 PRO 39 HA 0.03 0.02 0.48 -0.51 4.44 4.46 2vnjA1 PRO 39 HB2 0.03 -0.08 0.14 -0.04 2.28 2.32 2vnjA1 PRO 39 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 2vnjA1 PRO 39 HG2 0.02 0.06 0.04 -0.04 2.03 2.11 2vnjA1 PRO 39 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 2vnjA1 PRO 39 HD2 0.03 0.09 0.15 -0.04 3.68 3.90 2vnjA1 PRO 39 HD3 0.04 0.24 0.20 -0.04 3.65 4.09 2vnjA1 GLN 40 H 0.03 0.12 0.24 -0.55 8.47 8.30 2vnjA1 GLN 40 HA 0.03 0.16 0.37 -0.75 4.36 4.17 2vnjA1 GLN 40 HB2 0.02 0.02 0.06 -0.04 2.15 2.22 2vnjA1 GLN 40 HB3 0.03 0.03 0.16 -0.04 2.02 2.19 2vnjA1 GLN 40 HG2 0.02 -0.08 0.09 -0.04 2.40 2.39 2vnjA1 GLN 40 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 2vnjA1 GLN 40 HE21 0.02 0.01 0.05 -0.04 6.97 7.01 2vnjA1 GLN 40 HE22 0.02 -0.00 0.05 -0.04 7.69 7.71 2vnjA1 THR 41 H 0.03 -0.08 -0.50 -0.55 8.28 7.18 2vnjA1 THR 41 HA 0.03 0.18 0.62 -0.75 4.39 4.47 2vnjA1 THR 41 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 2vnjA1 THR 41 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 2vnjA1 LEU 42 H 0.05 0.36 -0.20 -0.55 8.37 8.04 2vnjA1 LEU 42 HA 0.06 -0.01 0.37 -0.75 4.35 4.02 2vnjA1 LEU 42 HB2 0.05 0.04 0.13 -0.04 1.64 1.82 2vnjA1 LEU 42 HB3 0.11 0.05 -0.07 -0.04 1.64 1.69 2vnjA1 LEU 42 HG 0.02 -0.08 -0.02 -0.04 1.64 1.51 2vnjA1 LEU 42 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2vnjA1 LEU 42 HD23 0.11 -0.03 -0.20 -0.04 0.89 0.73 2vnjA1 ARG 43 H 0.10 0.26 0.17 -0.55 8.46 8.44 2vnjA1 ARG 43 HA 0.08 0.15 0.72 -0.75 4.34 4.54 2vnjA1 ARG 43 HB2 0.05 -0.03 0.15 -0.04 1.90 2.02 2vnjA1 ARG 43 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 2vnjA1 ARG 43 HG2 0.05 0.17 -0.45 -0.04 1.67 1.40 2vnjA1 ARG 43 HG3 0.03 -0.06 -0.04 -0.04 1.67 1.56 2vnjA1 ARG 43 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.11 2vnjA1 ARG 43 HD3 0.02 -0.06 0.03 -0.04 3.22 3.16 2vnjA1 PHE 44 H -0.04 0.32 0.12 -0.55 8.34 8.19 2vnjA1 PHE 44 HA -0.01 0.18 0.63 -0.75 4.62 4.66 2vnjA1 PHE 44 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.05 2vnjA1 PHE 44 HB3 -0.02 0.04 -0.28 -0.04 3.06 2.76 2vnjA1 PHE 44 HD2 -0.03 0.04 -0.32 -0.04 7.28 6.94 2vnjA1 PHE 44 HE2 -0.08 0.07 -0.18 -0.04 7.38 7.15 2vnjA1 PHE 44 HZ -0.15 0.21 -0.46 -0.04 7.32 6.88 2vnjA1 ARG 45 H 0.15 0.19 0.07 -0.55 8.46 8.31 2vnjA1 ARG 45 HA -0.15 0.12 0.86 -0.75 4.34 4.41 2vnjA1 ARG 45 HB2 0.04 0.00 0.03 -0.04 1.90 1.93 2vnjA1 ARG 45 HB3 0.01 0.01 0.00 -0.04 1.80 1.78 2vnjA1 ARG 45 HG2 -0.02 0.05 -0.10 -0.04 1.67 1.56 2vnjA1 ARG 45 HG3 0.01 -0.01 -0.15 -0.04 1.67 1.47 2vnjA1 ARG 45 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 2vnjA1 ARG 45 HD3 0.01 0.05 -0.06 -0.04 3.22 3.17 2vnjA1 SER 46 H -0.15 0.09 0.14 -0.55 8.46 8.00 2vnjA1 SER 46 HA 0.10 0.09 0.34 -0.75 4.49 4.27 2vnjA1 SER 46 HB2 0.02 -0.03 0.13 -0.04 3.95 4.02 2vnjA1 SER 46 HB3 0.02 0.10 -0.21 -0.04 3.93 3.79 2vnjA1 GLY 47 H 0.12 0.21 0.20 -0.55 8.43 8.42 2vnjA1 GLY 47 HA2 -0.07 -0.02 0.46 -0.51 4.01 3.86 2vnjA1 GLY 47 HA3 -0.01 0.43 0.95 -0.51 4.01 4.88 2vnjA1 GLU 48 H 0.16 0.49 -0.01 -0.55 8.60 8.69 2vnjA1 GLU 48 HA 0.01 -0.00 0.46 -0.75 4.29 4.01 2vnjA1 GLU 48 HB2 0.11 -0.07 0.01 -0.04 2.09 2.10 2vnjA1 GLU 48 HB3 -0.11 0.10 0.06 -0.04 1.99 2.00 2vnjA1 GLU 48 HG2 0.01 0.00 -0.30 -0.04 2.34 2.01 2vnjA1 GLU 48 HG3 0.09 0.27 -0.07 -0.04 2.34 2.60 2vnjA1 PHE 49 H -0.41 0.74 0.46 -0.55 8.34 8.58 2vnjA1 PHE 49 HA -0.01 0.13 1.10 -0.75 4.62 5.09 2vnjA1 PHE 49 HB2 0.03 0.06 -0.30 -0.04 3.15 2.89 2vnjA1 PHE 49 HB3 -0.01 -0.04 -0.16 -0.04 3.06 2.80 2vnjA1 PHE 49 HD2 0.00 0.03 -0.18 -0.04 7.28 7.09 2vnjA1 PHE 49 HE2 0.01 -0.07 -0.07 -0.04 7.38 7.20 2vnjA1 PHE 49 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.19 2vnjA1 VAL 50 H 0.29 0.66 0.35 -0.55 8.24 8.98 2vnjA1 VAL 50 HA 0.06 0.21 0.79 -0.75 4.13 4.43 2vnjA1 VAL 50 HB 0.04 0.19 0.10 -0.04 2.12 2.41 2vnjA1 VAL 50 HG13 -0.07 -0.02 -0.36 -0.04 0.97 0.48 2vnjA1 VAL 50 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.81 2vnjA1 MET 51 H 0.07 0.25 0.20 -0.55 8.47 8.45 2vnjA1 MET 51 HA 0.11 0.20 0.82 -0.75 4.52 4.89 2vnjA1 MET 51 HB2 0.05 -0.03 0.11 -0.04 2.15 2.24 2vnjA1 MET 51 HB3 0.05 -0.01 -0.07 -0.04 2.03 1.96 2vnjA1 MET 51 HG2 0.12 0.03 -0.03 -0.04 2.63 2.71 2vnjA1 MET 51 HG3 0.07 0.01 -0.05 -0.04 2.56 2.55 2vnjA1 MET 51 HE3 0.05 -0.01 -0.25 -0.04 2.10 1.85 2vnjA1 ILE 52 H 0.02 0.70 0.42 -0.55 8.25 8.83 2vnjA1 ILE 52 HA -0.07 0.33 1.00 -0.75 4.18 4.68 2vnjA1 ILE 52 HB -0.27 0.04 0.12 -0.04 1.89 1.74 2vnjA1 ILE 52 HG12 -0.27 0.08 0.01 -0.04 1.49 1.27 2vnjA1 ILE 52 HG13 -0.28 -0.06 -0.28 -0.04 1.21 0.55 2vnjA1 ILE 52 HG23 -0.41 -0.01 -0.24 -0.04 0.93 0.22 2vnjA1 ILE 52 HD13 -1.17 -0.02 -0.13 -0.04 0.88 -0.48 2vnjA1 GLY 53 H -0.08 0.49 0.39 -0.55 8.43 8.69 2vnjA1 GLY 53 HA2 -0.06 0.04 0.56 -0.51 4.01 4.04 2vnjA1 GLY 53 HA3 -0.03 0.13 0.49 -0.51 4.01 4.09 2vnjA1 LEU 54 H -0.03 0.38 0.35 -0.55 8.37 8.53 2vnjA1 LEU 54 HA -0.03 0.16 0.87 -0.75 4.35 4.59 2vnjA1 LEU 54 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 2vnjA1 LEU 54 HB3 -0.03 0.10 0.10 -0.04 1.64 1.77 2vnjA1 LEU 54 HG -0.08 -0.10 -0.25 -0.04 1.64 1.17 2vnjA1 LEU 54 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 2vnjA1 LEU 54 HD23 -0.06 0.02 0.13 -0.04 0.89 0.94 2vnjA1 LEU 55 H -0.02 0.17 0.11 -0.55 8.37 8.09 2vnjA1 LEU 55 HA -0.01 0.08 0.34 -0.75 4.35 4.01 2vnjA1 LEU 55 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2vnjA1 LEU 55 HB3 -0.01 -0.03 -0.14 -0.04 1.64 1.42 2vnjA1 LEU 55 HG -0.01 -0.06 -0.08 -0.04 1.64 1.44 2vnjA1 LEU 55 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.85 2vnjA1 LEU 55 HD23 -0.01 0.05 -0.26 -0.04 0.89 0.63 2vnjA1 ASP 56 H -0.01 0.65 0.18 -0.55 8.40 8.68 2vnjA1 ASP 56 HA -0.01 0.19 0.59 -0.75 4.63 4.65 2vnjA1 ASP 56 HB2 -0.00 -0.06 0.20 -0.04 2.71 2.80 2vnjA1 ASP 56 HB3 -0.00 0.13 0.10 -0.04 2.70 2.88 2vnjA1 ASP 57 H -0.01 0.16 0.15 -0.55 8.40 8.17 2vnjA1 ASP 57 HA -0.01 0.17 0.39 -0.75 4.63 4.43 2vnjA1 ASP 57 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 2vnjA1 ASP 57 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 2vnjA1 ASN 58 H -0.00 -0.02 -0.34 -0.55 8.53 7.62 2vnjA1 ASN 58 HA -0.00 0.24 0.74 -0.75 4.76 4.99 2vnjA1 ASN 58 HB2 -0.00 -0.06 -0.00 -0.04 2.88 2.78 2vnjA1 ASN 58 HB3 -0.00 0.06 0.12 -0.04 2.79 2.92 2vnjA1 ASN 58 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 2vnjA1 ASN 58 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.69 2vnjA1 GLY 59 H -0.01 0.46 -0.41 -0.55 8.43 7.93 2vnjA1 GLY 59 HA2 -0.01 0.06 0.21 -0.51 4.01 3.77 2vnjA1 GLY 59 HA3 -0.00 0.14 0.48 -0.51 4.01 4.11 2vnjA1 LYS 60 H -0.00 -0.09 -0.20 -0.55 8.42 7.57 2vnjA1 LYS 60 HA -0.00 0.28 0.81 -0.75 4.32 4.65 2vnjA1 LYS 60 HB2 -0.00 -0.12 0.01 -0.04 1.87 1.72 2vnjA1 LYS 60 HB3 0.00 0.09 0.00 -0.04 1.79 1.85 2vnjA1 LYS 60 HG2 -0.00 0.10 -0.14 -0.04 1.46 1.38 2vnjA1 LYS 60 HG3 -0.00 -0.01 -0.30 -0.04 1.46 1.10 2vnjA1 LYS 60 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.54 2vnjA1 LYS 60 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2vnjA1 LYS 60 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 2vnjA1 LYS 60 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2vnjA1 PRO 61 HA -0.00 0.10 0.33 -0.51 4.44 4.36 2vnjA1 PRO 61 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.21 2vnjA1 PRO 61 HB3 -0.00 0.03 -0.10 -0.04 2.02 1.91 2vnjA1 PRO 61 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 2vnjA1 PRO 61 HG3 -0.00 0.09 -0.00 -0.04 2.03 2.07 2vnjA1 PRO 61 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 2vnjA1 PRO 61 HD3 -0.00 0.25 0.28 -0.04 3.65 4.13 2vnjA1 ILE 62 H -0.01 0.68 0.25 -0.55 8.25 8.63 2vnjA1 ILE 62 HA 0.01 0.11 0.82 -0.75 4.18 4.36 2vnjA1 ILE 62 HB -0.00 -0.09 0.26 -0.04 1.89 2.01 2vnjA1 ILE 62 HG12 0.00 -0.01 -0.07 -0.04 1.49 1.38 2vnjA1 ILE 62 HG13 -0.00 0.11 -0.05 -0.04 1.21 1.23 2vnjA1 ILE 62 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2vnjA1 ILE 62 HD13 -0.00 -0.04 -0.12 -0.04 0.88 0.68 2vnjA1 MET 63 H 0.01 0.20 0.01 -0.55 8.47 8.14 2vnjA1 MET 63 HA 0.01 0.31 0.94 -0.75 4.52 5.03 2vnjA1 MET 63 HB2 0.02 -0.01 0.01 -0.04 2.15 2.12 2vnjA1 MET 63 HB3 0.03 0.01 -0.09 -0.04 2.03 1.93 2vnjA1 MET 63 HG2 0.01 -0.03 -0.30 -0.04 2.63 2.27 2vnjA1 MET 63 HG3 0.01 0.02 -0.14 -0.04 2.56 2.42 2vnjA1 MET 63 HE3 0.01 -0.00 -0.32 -0.04 2.10 1.74 2vnjA1 ARG 64 H 0.05 0.74 0.40 -0.55 8.46 9.10 2vnjA1 ARG 64 HA 0.04 0.07 0.81 -0.75 4.34 4.51 2vnjA1 ARG 64 HB2 0.21 0.03 0.03 -0.04 1.90 2.13 2vnjA1 ARG 64 HB3 0.12 0.06 0.06 -0.04 1.80 1.99 2vnjA1 ARG 64 HG2 0.05 -0.00 -0.68 -0.04 1.67 1.00 2vnjA1 ARG 64 HG3 0.09 -0.13 -0.08 -0.04 1.67 1.51 2vnjA1 ARG 64 HD2 0.02 -0.03 0.09 -0.04 3.22 3.26 2vnjA1 ARG 64 HD3 0.02 0.16 0.21 -0.04 3.22 3.57 2vnjA1 ALA 65 H -0.01 0.08 0.17 -0.55 8.40 8.09 2vnjA1 ALA 65 HA 0.13 0.22 0.63 -0.75 4.34 4.56 2vnjA1 ALA 65 HB3 -0.26 -0.01 0.03 -0.04 1.41 1.13 2vnjA1 TYR 66 H 0.24 0.72 0.38 -0.55 8.29 9.08 2vnjA1 TYR 66 HA -0.02 0.08 0.78 -0.75 4.56 4.65 2vnjA1 TYR 66 HB2 -0.14 0.02 0.00 -0.04 3.06 2.89 2vnjA1 TYR 66 HB3 0.09 0.10 -0.08 -0.04 2.98 3.05 2vnjA1 TYR 66 HD2 -0.04 0.03 -0.32 -0.04 7.15 6.78 2vnjA1 TYR 66 HE2 -0.08 -0.07 -0.08 -0.04 6.85 6.58 2vnjA1 SER 67 H 0.05 0.11 0.14 -0.55 8.46 8.21 2vnjA1 SER 67 HA 0.18 0.11 0.51 -0.75 4.49 4.54 2vnjA1 SER 67 HB2 0.00 -0.12 -0.08 -0.04 3.95 3.72 2vnjA1 SER 67 HB3 -0.03 0.14 -0.15 -0.04 3.93 3.86 2vnjA1 ILE 68 H -0.01 0.56 0.25 -0.55 8.25 8.50 2vnjA1 ILE 68 HA -0.42 0.07 0.62 -0.75 4.18 3.71 2vnjA1 ILE 68 HB -0.32 0.02 0.14 -0.04 1.89 1.69 2vnjA1 ILE 68 HG12 -0.23 -0.02 -0.09 -0.04 1.49 1.11 2vnjA1 ILE 68 HG13 -0.20 0.00 -0.02 -0.04 1.21 0.95 2vnjA1 ILE 68 HG23 -0.51 -0.01 -0.08 -0.04 0.93 0.29 2vnjA1 ILE 68 HD13 -1.14 -0.00 -0.17 -0.04 0.88 -0.47 2vnjA1 ALA 69 H -0.37 0.54 0.31 -0.55 8.40 8.34 2vnjA1 ALA 69 HA -0.08 0.24 0.35 -0.75 4.34 4.09 2vnjA1 ALA 69 HB3 -0.05 -0.07 -0.17 -0.04 1.41 1.08 2vnjA1 SER 70 H -0.25 0.02 -0.21 -0.55 8.46 7.46 2vnjA1 SER 70 HA -0.16 0.20 0.62 -0.75 4.49 4.39 2vnjA1 SER 70 HB2 -0.24 0.15 0.05 -0.04 3.95 3.87 2vnjA1 SER 70 HB3 -0.20 -0.10 -0.02 -0.04 3.93 3.57 2vnjA1 PRO 71 HA -0.09 0.04 0.42 -0.51 4.44 4.30 2vnjA1 PRO 71 HB2 -0.47 -0.11 0.02 -0.04 2.28 1.68 2vnjA1 PRO 71 HB3 -0.07 0.18 -0.05 -0.04 2.02 2.05 2vnjA1 PRO 71 HG2 -1.43 -0.17 0.05 -0.04 2.03 0.44 2vnjA1 PRO 71 HG3 -0.81 0.12 0.08 -0.04 2.03 1.38 2vnjA1 PRO 71 HD2 -0.39 0.02 0.20 -0.04 3.68 3.47 2vnjA1 PRO 71 HD3 -0.22 0.27 0.19 -0.04 3.65 3.85 2vnjA1 ALA 72 H -0.20 0.06 0.14 -0.55 8.40 7.85 2vnjA1 ALA 72 HA -1.12 0.14 0.26 -0.75 4.34 2.86 2vnjA1 ALA 72 HB3 -0.52 -0.02 0.11 -0.04 1.41 0.94 2vnjA1 TRP 73 H -0.19 -0.01 -0.31 -0.55 7.97 6.91 2vnjA1 TRP 73 HA -0.06 0.20 0.60 -0.75 4.62 4.62 2vnjA1 TRP 73 HB2 -0.02 0.01 0.08 -0.04 3.23 3.25 2vnjA1 TRP 73 HB3 -0.04 -0.04 0.05 -0.04 3.23 3.15 2vnjA1 TRP 73 HD1 -0.03 -0.12 0.09 -0.04 7.22 7.12 2vnjA1 TRP 73 HE1 0.02 0.60 0.22 -0.04 10.20 11.00 2vnjA1 TRP 73 HE3 0.00 -0.01 -0.27 -0.04 7.59 7.27 2vnjA1 TRP 73 HZ2 0.01 0.06 0.04 -0.04 7.44 7.51 2vnjA1 TRP 73 HZ3 0.01 -0.05 -0.04 -0.04 7.13 7.01 2vnjA1 TRP 73 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 2vnjA1 ASP 74 H -0.68 0.30 -0.33 -0.55 8.40 7.14 2vnjA1 ASP 74 HA -0.42 -0.05 0.43 -0.75 4.63 3.84 2vnjA1 ASP 74 HB2 -0.86 -0.05 0.09 -0.04 2.71 1.85 2vnjA1 ASP 74 HB3 -0.32 0.22 0.06 -0.04 2.70 2.62 2vnjA1 GLU 75 H 0.01 0.05 0.18 -0.55 8.60 8.30 2vnjA1 GLU 75 HA 0.04 0.15 0.35 -0.75 4.29 4.07 2vnjA1 GLU 75 HB2 0.07 0.02 0.14 -0.04 2.09 2.29 2vnjA1 GLU 75 HB3 0.03 -0.07 0.07 -0.04 1.99 1.99 2vnjA1 GLU 75 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 2vnjA1 GLU 75 HG3 0.03 -0.03 -0.08 -0.04 2.34 2.21 2vnjA1 GLU 76 H -0.06 -0.02 -0.29 -0.55 8.60 7.68 2vnjA1 GLU 76 HA -0.01 0.17 0.87 -0.75 4.29 4.57 2vnjA1 GLU 76 HB2 -0.04 -0.08 -0.07 -0.04 2.09 1.87 2vnjA1 GLU 76 HB3 -0.03 0.03 -0.06 -0.04 1.99 1.90 2vnjA1 GLU 76 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 2vnjA1 GLU 76 HG3 0.01 -0.05 -0.21 -0.04 2.34 2.06 2vnjA1 LEU 77 H -0.05 0.62 0.19 -0.55 8.37 8.59 2vnjA1 LEU 77 HA -0.23 0.21 0.88 -0.75 4.35 4.46 2vnjA1 LEU 77 HB2 -0.07 -0.03 -0.04 -0.04 1.64 1.46 2vnjA1 LEU 77 HB3 -0.43 -0.02 -0.09 -0.04 1.64 1.06 2vnjA1 LEU 77 HG -0.04 0.01 -0.28 -0.04 1.64 1.29 2vnjA1 LEU 77 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2vnjA1 LEU 77 HD23 -0.14 0.05 -0.23 -0.04 0.89 0.53 2vnjA1 GLU 78 H -0.45 0.14 0.15 -0.55 8.60 7.90 2vnjA1 GLU 78 HA -0.33 0.35 1.13 -0.75 4.29 4.67 2vnjA1 GLU 78 HB2 -0.13 0.02 -0.19 -0.04 2.09 1.74 2vnjA1 GLU 78 HB3 -0.20 -0.02 -0.12 -0.04 1.99 1.62 2vnjA1 GLU 78 HG2 -0.09 -0.07 -0.41 -0.04 2.34 1.72 2vnjA1 GLU 78 HG3 -0.10 0.03 -0.08 -0.04 2.34 2.15 2vnjA1 PHE 79 H -0.44 0.58 0.35 -0.55 8.34 8.28 2vnjA1 PHE 79 HA -0.19 0.13 0.95 -0.75 4.62 4.76 2vnjA1 PHE 79 HB2 -1.46 -0.01 0.01 -0.04 3.15 1.65 2vnjA1 PHE 79 HB3 -0.33 0.02 -0.06 -0.04 3.06 2.65 2vnjA1 PHE 79 HD2 -0.39 0.10 -0.15 -0.04 7.28 6.80 2vnjA1 PHE 79 HE2 -0.08 0.03 -0.28 -0.04 7.38 7.02 2vnjA1 PHE 79 HZ -0.11 0.02 -0.20 -0.04 7.32 6.98 2vnjA1 TYR 80 H 0.11 0.27 0.19 -0.55 8.29 8.31 2vnjA1 TYR 80 HA -0.35 0.16 0.92 -0.75 4.56 4.54 2vnjA1 TYR 80 HB2 -0.42 0.03 -0.01 -0.04 3.06 2.62 2vnjA1 TYR 80 HB3 -0.15 -0.02 0.21 -0.04 2.98 2.98 2vnjA1 TYR 80 HD2 -0.46 0.04 -0.02 -0.04 7.15 6.67 2vnjA1 TYR 80 HE2 -0.31 -0.03 -0.13 -0.04 6.85 6.34 2vnjA1 SER 81 H -0.50 0.86 0.39 -0.55 8.46 8.67 2vnjA1 SER 81 HA -0.12 0.14 1.17 -0.75 4.49 4.93 2vnjA1 SER 81 HB2 0.19 -0.02 -0.14 -0.04 3.95 3.93 2vnjA1 SER 81 HB3 -0.90 0.07 -0.01 -0.04 3.93 3.04 2vnjA1 ILE 82 H -0.10 0.09 0.22 -0.55 8.25 7.92 2vnjA1 ILE 82 HA -0.10 0.24 0.76 -0.75 4.18 4.33 2vnjA1 ILE 82 HB -0.15 -0.05 0.14 -0.04 1.89 1.79 2vnjA1 ILE 82 HG12 -0.04 -0.05 -0.07 -0.04 1.49 1.29 2vnjA1 ILE 82 HG13 -0.08 0.11 0.18 -0.04 1.21 1.38 2vnjA1 ILE 82 HG23 -0.08 -0.01 -0.04 -0.04 0.93 0.76 2vnjA1 ILE 82 HD13 -0.17 -0.02 0.00 -0.04 0.88 0.65 2vnjA1 LYS 83 H 0.02 0.35 0.14 -0.55 8.42 8.39 2vnjA1 LYS 83 HA 0.11 0.12 0.72 -0.75 4.32 4.51 2vnjA1 LYS 83 HB2 0.06 -0.09 0.12 -0.04 1.87 1.92 2vnjA1 LYS 83 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.76 2vnjA1 LYS 83 HG2 0.17 0.08 -0.21 -0.04 1.46 1.46 2vnjA1 LYS 83 HG3 0.42 -0.07 -0.64 -0.04 1.46 1.13 2vnjA1 LYS 83 HD2 -0.13 0.05 -0.10 -0.04 1.69 1.47 2vnjA1 LYS 83 HD3 -0.40 0.05 -0.17 -0.04 1.68 1.12 2vnjA1 LYS 83 HE2 0.24 -0.19 -0.46 -0.04 2.99 2.54 2vnjA1 LYS 83 HE3 0.08 0.21 -0.60 -0.04 2.99 2.65 2vnjA1 VAL 84 H 0.01 0.10 -0.06 -0.55 8.24 7.74 2vnjA1 VAL 84 HA -0.03 0.24 0.89 -0.75 4.13 4.48 2vnjA1 VAL 84 HB -0.01 -0.15 0.11 -0.04 2.12 2.02 2vnjA1 VAL 84 HG13 -0.03 0.06 -0.15 -0.04 0.97 0.81 2vnjA1 VAL 84 HG23 -0.06 0.00 -0.07 -0.04 0.95 0.78 2vnjA1 PRO 85 HA -0.01 0.07 0.52 -0.51 4.44 4.51 2vnjA1 PRO 85 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 2vnjA1 PRO 85 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 2vnjA1 PRO 85 HG2 -0.01 0.01 0.13 -0.04 2.03 2.12 2vnjA1 PRO 85 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 2vnjA1 PRO 85 HD2 -0.02 0.01 0.27 -0.04 3.68 3.90 2vnjA1 PRO 85 HD3 -0.02 0.25 0.18 -0.04 3.65 4.02 2vnjA1 ASP 86 H -0.00 0.17 0.17 -0.55 8.40 8.19 2vnjA1 ASP 86 HA -0.00 0.03 0.27 -0.75 4.63 4.18 2vnjA1 ASP 86 HB2 -0.01 0.47 0.34 -0.04 2.71 3.47 2vnjA1 ASP 86 HB3 -0.00 -0.05 0.17 -0.04 2.70 2.78 2vnjA1 GLY 87 H -0.01 0.53 -0.38 -0.55 8.43 8.03 2vnjA1 GLY 87 HA2 -0.00 0.18 0.59 -0.51 4.01 4.26 2vnjA1 GLY 87 HA3 -0.00 -0.08 0.29 -0.51 4.01 3.71 2vnjA1 PRO 88 HA 0.01 0.08 0.33 -0.51 4.44 4.34 2vnjA1 PRO 88 HB2 0.01 -0.04 0.10 -0.04 2.28 2.32 2vnjA1 PRO 88 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2vnjA1 PRO 88 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 2vnjA1 PRO 88 HG3 0.00 0.08 0.12 -0.04 2.03 2.20 2vnjA1 PRO 88 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 2vnjA1 PRO 88 HD3 0.00 0.35 0.37 -0.04 3.65 4.33 2vnjA1 LEU 89 H 0.02 0.05 -0.21 -0.55 8.37 7.68 2vnjA1 LEU 89 HA 0.01 0.23 0.78 -0.75 4.35 4.62 2vnjA1 LEU 89 HB2 0.03 0.07 -0.02 -0.04 1.64 1.68 2vnjA1 LEU 89 HB3 0.06 -0.06 0.08 -0.04 1.64 1.67 2vnjA1 LEU 89 HG 0.03 -0.05 -0.40 -0.04 1.64 1.19 2vnjA1 LEU 89 HD13 -0.03 0.05 0.06 -0.04 0.93 0.97 2vnjA1 LEU 89 HD23 0.08 0.02 -0.09 -0.04 0.89 0.86 2vnjA1 THR 90 H 0.04 0.06 0.00 -0.55 8.28 7.84 2vnjA1 THR 90 HA 0.06 0.08 0.45 -0.75 4.39 4.22 2vnjA1 THR 90 HB 0.13 0.14 0.15 -0.04 4.32 4.70 2vnjA1 THR 90 HG23 0.16 0.01 0.00 -0.04 1.22 1.35 2vnjA1 SER 91 H 0.00 0.59 -0.21 -0.55 8.46 8.30 2vnjA1 SER 91 HA -0.05 0.04 0.40 -0.75 4.49 4.13 2vnjA1 SER 91 HB2 0.02 -0.03 0.06 -0.04 3.95 3.96 2vnjA1 SER 91 HB3 -0.00 -0.20 0.15 -0.04 3.93 3.85 2vnjA1 ARG 92 H -0.00 0.22 -0.48 -0.55 8.46 7.65 2vnjA1 ARG 92 HA 0.11 0.14 0.62 -0.75 4.34 4.45 2vnjA1 ARG 92 HB2 -0.01 0.15 0.20 -0.04 1.90 2.21 2vnjA1 ARG 92 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.73 2vnjA1 ARG 92 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.59 2vnjA1 ARG 92 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 2vnjA1 ARG 92 HD2 -0.00 0.05 0.04 -0.04 3.22 3.27 2vnjA1 ARG 92 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.19 2vnjA1 LEU 93 H -0.03 0.61 0.20 -0.55 8.37 8.61 2vnjA1 LEU 93 HA -0.11 0.05 0.32 -0.75 4.35 3.86 2vnjA1 LEU 93 HB2 -0.04 0.03 0.01 -0.04 1.64 1.60 2vnjA1 LEU 93 HB3 0.10 -0.03 -0.02 -0.04 1.64 1.65 2vnjA1 LEU 93 HG 0.01 0.02 -0.15 -0.04 1.64 1.48 2vnjA1 LEU 93 HD13 -0.33 -0.00 -0.06 -0.04 0.93 0.49 2vnjA1 LEU 93 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 2vnjA1 GLN 94 H -0.23 0.41 -0.49 -0.55 8.47 7.62 2vnjA1 GLN 94 HA -1.20 0.02 0.27 -0.75 4.36 2.70 2vnjA1 GLN 94 HB2 -0.46 -0.05 0.02 -0.04 2.15 1.62 2vnjA1 GLN 94 HB3 -0.32 -0.00 0.04 -0.04 2.02 1.69 2vnjA1 GLN 94 HG2 -0.46 0.14 -0.20 -0.04 2.40 1.84 2vnjA1 GLN 94 HG3 -1.24 0.02 -0.34 -0.04 2.39 0.78 2vnjA1 GLN 94 HE21 -0.08 -0.12 -0.03 -0.04 6.97 6.70 2vnjA1 GLN 94 HE22 -0.14 0.22 0.06 -0.04 7.69 7.79 2vnjA1 HIS 95 H -0.23 0.45 -0.60 -0.55 8.41 7.48 2vnjA1 HIS 95 HA -0.11 0.15 0.78 -0.75 4.63 4.69 2vnjA1 HIS 95 HB2 -0.08 0.09 0.01 -0.04 3.26 3.24 2vnjA1 HIS 95 HB3 -0.08 -0.07 0.10 -0.04 3.20 3.11 2vnjA1 HIS 95 HD2 -0.06 0.03 0.13 -0.04 6.97 7.03 2vnjA1 HIS 95 HE1 -0.08 -0.06 -0.05 -0.04 7.75 7.52 2vnjA1 ILE 96 H -0.16 0.45 -0.21 -0.55 8.25 7.78 2vnjA1 ILE 96 HA -0.06 -0.03 0.33 -0.75 4.18 3.66 2vnjA1 ILE 96 HB -0.21 0.09 0.13 -0.04 1.89 1.86 2vnjA1 ILE 96 HG12 -0.26 -0.05 -0.16 -0.04 1.49 0.99 2vnjA1 ILE 96 HG13 -0.10 0.03 -0.08 -0.04 1.21 1.02 2vnjA1 ILE 96 HG23 -0.25 -0.02 -0.23 -0.04 0.93 0.39 2vnjA1 ILE 96 HD13 -0.10 -0.01 -0.05 -0.04 0.88 0.69 2vnjA1 LYS 97 H -0.03 0.11 0.16 -0.55 8.42 8.10 2vnjA1 LYS 97 HA 0.01 0.17 0.83 -0.75 4.32 4.57 2vnjA1 LYS 97 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.78 2vnjA1 LYS 97 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 2vnjA1 LYS 97 HG2 -0.01 0.20 -0.20 -0.04 1.46 1.41 2vnjA1 LYS 97 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.32 2vnjA1 LYS 97 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.55 2vnjA1 LYS 97 HD3 0.01 0.17 -0.16 -0.04 1.68 1.65 2vnjA1 LYS 97 HE2 0.01 0.18 -0.04 -0.04 2.99 3.09 2vnjA1 LYS 97 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.83 2vnjA1 VAL 98 H 0.02 0.12 0.06 -0.55 8.24 7.88 2vnjA1 VAL 98 HA 0.03 0.07 0.17 -0.75 4.13 3.66 2vnjA1 VAL 98 HB 0.02 -0.05 0.10 -0.04 2.12 2.15 2vnjA1 VAL 98 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 2vnjA1 VAL 98 HG23 0.04 -0.03 -0.25 -0.04 0.95 0.68 2vnjA1 GLY 99 H 0.02 0.71 0.33 -0.55 8.43 8.95 2vnjA1 GLY 99 HA2 0.01 -0.03 0.41 -0.51 4.01 3.90 2vnjA1 GLY 99 HA3 0.01 0.12 0.78 -0.51 4.01 4.41 2vnjA1 GLU 100 H -0.00 0.48 -0.24 -0.55 8.60 8.29 2vnjA1 GLU 100 HA -0.01 0.08 0.55 -0.75 4.29 4.16 2vnjA1 GLU 100 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 2vnjA1 GLU 100 HB3 -0.03 -0.04 0.19 -0.04 1.99 2.08 2vnjA1 GLU 100 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 2vnjA1 GLU 100 HG3 -0.01 0.12 -0.04 -0.04 2.34 2.36 2vnjA1 GLN 101 H -0.02 0.14 0.22 -0.55 8.47 8.27 2vnjA1 GLN 101 HA -0.00 0.21 1.21 -0.75 4.36 5.02 2vnjA1 GLN 101 HB2 -0.01 -0.07 0.01 -0.04 2.15 2.04 2vnjA1 GLN 101 HB3 -0.00 0.05 0.14 -0.04 2.02 2.16 2vnjA1 GLN 101 HG2 0.01 0.04 -0.31 -0.04 2.40 2.09 2vnjA1 GLN 101 HG3 0.00 -0.03 -0.29 -0.04 2.39 2.04 2vnjA1 GLN 101 HE21 0.01 -0.00 -0.15 -0.04 6.97 6.78 2vnjA1 GLN 101 HE22 0.01 -0.04 -0.30 -0.04 7.69 7.32 2vnjA1 ILE 102 H -0.00 0.53 0.37 -0.55 8.25 8.60 2vnjA1 ILE 102 HA -0.05 0.17 0.90 -0.75 4.18 4.44 2vnjA1 ILE 102 HB -0.09 0.01 0.08 -0.04 1.89 1.85 2vnjA1 ILE 102 HG12 0.04 -0.01 -0.12 -0.04 1.49 1.36 2vnjA1 ILE 102 HG13 -0.01 -0.01 -0.56 -0.04 1.21 0.59 2vnjA1 ILE 102 HG23 -0.14 -0.01 -0.25 -0.04 0.93 0.49 2vnjA1 ILE 102 HD13 0.04 -0.00 -0.20 -0.04 0.88 0.67 2vnjA1 ILE 103 H -0.05 0.77 0.39 -0.55 8.25 8.82 2vnjA1 ILE 103 HA -0.01 0.35 0.73 -0.75 4.18 4.49 2vnjA1 ILE 103 HB -0.03 -0.16 0.09 -0.04 1.89 1.75 2vnjA1 ILE 103 HG12 -0.01 0.08 -0.18 -0.04 1.49 1.34 2vnjA1 ILE 103 HG13 -0.02 0.00 -0.08 -0.04 1.21 1.07 2vnjA1 ILE 103 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2vnjA1 ILE 103 HD13 -0.01 -0.05 -0.38 -0.04 0.88 0.40 2vnjA1 LEU 104 H -0.00 0.67 0.16 -0.55 8.37 8.65 2vnjA1 LEU 104 HA -0.03 0.20 0.93 -0.75 4.35 4.70 2vnjA1 LEU 104 HB2 0.02 -0.04 -0.26 -0.04 1.64 1.32 2vnjA1 LEU 104 HB3 0.03 0.00 0.02 -0.04 1.64 1.65 2vnjA1 LEU 104 HG 0.03 0.01 -0.13 -0.04 1.64 1.51 2vnjA1 LEU 104 HD13 0.17 -0.00 -0.15 -0.04 0.93 0.90 2vnjA1 LEU 104 HD23 0.03 0.01 -0.49 -0.04 0.89 0.41 2vnjA1 ARG 105 H 0.00 0.56 0.17 -0.55 8.46 8.64 2vnjA1 ARG 105 HA 0.01 0.16 0.74 -0.75 4.34 4.49 2vnjA1 ARG 105 HB2 0.02 -0.00 0.20 -0.04 1.90 2.08 2vnjA1 ARG 105 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2vnjA1 ARG 105 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 2vnjA1 ARG 105 HG3 0.01 -0.05 -0.14 -0.04 1.67 1.44 2vnjA1 ARG 105 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.10 2vnjA1 ARG 105 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 2vnjA1 PRO 106 HA -0.00 0.09 0.41 -0.51 4.44 4.43 2vnjA1 PRO 106 HB2 0.02 0.04 0.17 -0.04 2.28 2.46 2vnjA1 PRO 106 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 2vnjA1 PRO 106 HG2 0.01 0.03 0.05 -0.04 2.03 2.09 2vnjA1 PRO 106 HG3 0.02 -0.01 0.09 -0.04 2.03 2.08 2vnjA1 PRO 106 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 2vnjA1 PRO 106 HD3 0.01 0.40 0.33 -0.04 3.65 4.35 2vnjA1 LYS 107 H -0.00 0.50 -0.11 -0.55 8.42 8.25 2vnjA1 LYS 107 HA -0.01 0.22 0.83 -0.75 4.32 4.61 2vnjA1 LYS 107 HB2 0.00 -0.06 -0.11 -0.04 1.87 1.66 2vnjA1 LYS 107 HB3 -0.01 -0.06 0.18 -0.04 1.79 1.86 2vnjA1 LYS 107 HG2 -0.02 0.04 -0.04 -0.04 1.46 1.40 2vnjA1 LYS 107 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 2vnjA1 LYS 107 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2vnjA1 LYS 107 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 2vnjA1 LYS 107 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2vnjA1 LYS 107 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 2vnjA1 PRO 108 HA -0.15 0.26 0.61 -0.51 4.44 4.65 2vnjA1 PRO 108 HB2 0.03 -0.06 -0.01 -0.04 2.28 2.20 2vnjA1 PRO 108 HB3 -0.06 -0.01 -0.04 -0.04 2.02 1.87 2vnjA1 PRO 108 HG2 0.03 0.01 0.16 -0.04 2.03 2.19 2vnjA1 PRO 108 HG3 0.10 0.20 0.06 -0.04 2.03 2.35 2vnjA1 PRO 108 HD2 0.01 0.20 0.04 -0.04 3.68 3.89 2vnjA1 PRO 108 HD3 -0.00 0.00 -0.35 -0.04 3.65 3.26 2vnjA1 VAL 109 H -0.44 0.55 0.45 -0.55 8.24 8.25 2vnjA1 VAL 109 HA -0.16 0.16 0.69 -0.75 4.13 4.06 2vnjA1 VAL 109 HB -0.20 -0.15 0.15 -0.04 2.12 1.88 2vnjA1 VAL 109 HG13 -0.10 0.03 -0.25 -0.04 0.97 0.61 2vnjA1 VAL 109 HG23 -0.66 0.01 -0.05 -0.04 0.95 0.22 2vnjA1 GLY 110 H -0.14 0.16 0.12 -0.55 8.43 8.03 2vnjA1 GLY 110 HA2 0.10 -0.02 0.38 -0.51 4.01 3.96 2vnjA1 GLY 110 HA3 -0.04 0.20 0.90 -0.51 4.01 4.55 2vnjA1 THR 111 H 0.12 0.14 0.14 -0.55 8.28 8.13 2vnjA1 THR 111 HA 0.05 0.19 0.73 -0.75 4.39 4.61 2vnjA1 THR 111 HB 0.07 0.01 0.14 -0.04 4.32 4.49 2vnjA1 THR 111 HG23 0.06 -0.01 0.05 -0.04 1.22 1.28 2vnjA1 LEU 112 H 0.08 0.06 -0.22 -0.55 8.37 7.74 2vnjA1 LEU 112 HA 0.11 0.12 0.41 -0.75 4.35 4.23 2vnjA1 LEU 112 HB2 -0.01 0.19 0.10 -0.04 1.64 1.89 2vnjA1 LEU 112 HB3 -0.02 0.02 0.03 -0.04 1.64 1.64 2vnjA1 LEU 112 HG 0.06 -0.15 -0.07 -0.04 1.64 1.44 2vnjA1 LEU 112 HD13 -0.17 0.02 -0.06 -0.04 0.93 0.68 2vnjA1 LEU 112 HD23 0.15 0.02 -0.26 -0.04 0.89 0.76 2vnjA1 VAL 113 H 0.09 0.60 -0.17 -0.55 8.24 8.20 2vnjA1 VAL 113 HA 0.08 0.29 0.81 -0.75 4.13 4.55 2vnjA1 VAL 113 HB 0.05 -0.09 -0.07 -0.04 2.12 1.97 2vnjA1 VAL 113 HG13 0.04 0.02 -0.50 -0.04 0.97 0.49 2vnjA1 VAL 113 HG23 0.05 -0.04 -0.14 -0.04 0.95 0.78 2vnjA1 ILE 114 H 0.11 0.20 0.05 -0.55 8.25 8.06 2vnjA1 ILE 114 HA 0.18 0.13 0.27 -0.75 4.18 4.01 2vnjA1 ILE 114 HB 0.11 -0.08 0.04 -0.04 1.89 1.92 2vnjA1 ILE 114 HG12 0.23 0.08 -0.08 -0.04 1.49 1.68 2vnjA1 ILE 114 HG13 0.15 -0.04 0.01 -0.04 1.21 1.29 2vnjA1 ILE 114 HG23 0.22 0.05 -0.16 -0.04 0.93 1.00 2vnjA1 ILE 114 HD13 0.16 0.02 -0.17 -0.04 0.88 0.84 2vnjA1 ASP 115 H 0.07 -0.00 -0.26 -0.55 8.40 7.66 2vnjA1 ASP 115 HA 0.05 0.15 0.34 -0.75 4.63 4.42 2vnjA1 ASP 115 HB2 0.04 -0.07 -0.04 -0.04 2.71 2.59 2vnjA1 ASP 115 HB3 0.03 0.08 0.02 -0.04 2.70 2.78 2vnjA1 ALA 116 H 0.07 0.37 -0.58 -0.55 8.40 7.72 2vnjA1 ALA 116 HA 0.04 0.14 0.47 -0.75 4.34 4.24 2vnjA1 ALA 116 HB3 0.06 -0.03 0.04 -0.04 1.41 1.43 2vnjA1 LEU 117 H 0.09 0.54 -0.52 -0.55 8.37 7.94 2vnjA1 LEU 117 HA 0.08 0.03 0.88 -0.75 4.35 4.58 2vnjA1 LEU 117 HB2 0.20 0.05 -0.01 -0.04 1.64 1.84 2vnjA1 LEU 117 HB3 0.18 0.15 -0.05 -0.04 1.64 1.87 2vnjA1 LEU 117 HG 0.13 -0.09 -0.48 -0.04 1.64 1.16 2vnjA1 LEU 117 HD13 0.16 -0.04 -0.26 -0.04 0.93 0.75 2vnjA1 LEU 117 HD23 0.13 0.02 -0.27 -0.04 0.89 0.73 2vnjA1 LEU 118 H 0.07 0.44 0.10 -0.55 8.37 8.43 2vnjA1 LEU 118 HA 0.04 0.01 0.39 -0.75 4.35 4.03 2vnjA1 LEU 118 HB2 0.06 0.03 -0.02 -0.04 1.64 1.67 2vnjA1 LEU 118 HB3 0.04 0.07 0.02 -0.04 1.64 1.72 2vnjA1 LEU 118 HG 0.02 -0.09 -0.62 -0.04 1.64 0.91 2vnjA1 LEU 118 HD13 0.02 -0.04 0.00 -0.04 0.93 0.87 2vnjA1 LEU 118 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2vnjA1 PRO 119 HA -0.11 0.05 0.46 -0.51 4.44 4.33 2vnjA1 PRO 119 HB2 -0.10 0.06 0.07 -0.04 2.28 2.26 2vnjA1 PRO 119 HB3 -0.10 -0.02 0.15 -0.04 2.02 2.01 2vnjA1 PRO 119 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 2vnjA1 PRO 119 HG3 -0.03 -0.03 0.09 -0.04 2.03 2.02 2vnjA1 PRO 119 HD2 0.01 0.03 0.23 -0.04 3.68 3.90 2vnjA1 PRO 119 HD3 -0.00 0.11 0.20 -0.04 3.65 3.91 2vnjA1 GLY 120 H -0.33 0.25 0.20 -0.55 8.43 8.01 2vnjA1 GLY 120 HA2 0.05 0.13 0.55 -0.51 4.01 4.23 2vnjA1 GLY 120 HA3 0.23 0.06 0.29 -0.51 4.01 4.08 2vnjA1 LYS 121 H 0.18 0.47 0.41 -0.55 8.42 8.92 2vnjA1 LYS 121 HA 0.10 0.25 1.16 -0.75 4.32 5.07 2vnjA1 LYS 121 HB2 0.07 -0.01 0.14 -0.04 1.87 2.03 2vnjA1 LYS 121 HB3 0.05 -0.06 0.17 -0.04 1.79 1.91 2vnjA1 LYS 121 HG2 -0.00 0.10 -0.03 -0.04 1.46 1.48 2vnjA1 LYS 121 HG3 0.02 -0.01 -0.27 -0.04 1.46 1.16 2vnjA1 LYS 121 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 2vnjA1 LYS 121 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2vnjA1 LYS 121 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2vnjA1 LYS 121 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 2vnjA1 ARG 122 H 0.24 0.52 0.37 -0.55 8.46 9.03 2vnjA1 ARG 122 HA -0.07 0.24 1.06 -0.75 4.34 4.82 2vnjA1 ARG 122 HB2 0.05 -0.05 -0.13 -0.04 1.90 1.73 2vnjA1 ARG 122 HB3 0.15 -0.08 0.05 -0.04 1.80 1.87 2vnjA1 ARG 122 HG2 -0.54 -0.05 -0.18 -0.04 1.67 0.87 2vnjA1 ARG 122 HG3 -0.26 0.06 0.00 -0.04 1.67 1.43 2vnjA1 ARG 122 HD2 -0.17 0.03 -0.10 -0.04 3.22 2.93 2vnjA1 ARG 122 HD3 -0.03 -0.00 -0.09 -0.04 3.22 3.06 2vnjA1 LEU 123 H -0.48 0.68 0.33 -0.55 8.37 8.35 2vnjA1 LEU 123 HA -0.36 0.36 1.11 -0.75 4.35 4.71 2vnjA1 LEU 123 HB2 -2.03 0.03 -0.06 -0.04 1.64 -0.46 2vnjA1 LEU 123 HB3 -0.88 0.03 0.17 -0.04 1.64 0.91 2vnjA1 LEU 123 HG -0.86 -0.08 -0.36 -0.04 1.64 0.30 2vnjA1 LEU 123 HD13 -0.17 0.04 -0.16 -0.04 0.93 0.59 2vnjA1 LEU 123 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.47 2vnjA1 TRP 124 H 0.13 0.81 0.52 -0.55 7.97 8.89 2vnjA1 TRP 124 HA -0.35 0.23 1.10 -0.75 4.62 4.85 2vnjA1 TRP 124 HB2 -0.11 -0.09 0.12 -0.04 3.23 3.11 2vnjA1 TRP 124 HB3 -0.13 -0.04 -0.07 -0.04 3.23 2.96 2vnjA1 TRP 124 HD1 -0.13 0.24 -0.12 -0.04 7.22 7.18 2vnjA1 TRP 124 HE1 -0.07 0.01 -0.14 -0.04 10.20 9.96 2vnjA1 TRP 124 HE3 -0.12 -0.03 -0.12 -0.04 7.59 7.28 2vnjA1 TRP 124 HZ2 0.03 0.09 -0.16 -0.04 7.44 7.37 2vnjA1 TRP 124 HZ3 -0.23 -0.04 -0.16 -0.04 7.13 6.66 2vnjA1 TRP 124 HH2 0.11 0.02 -0.18 -0.04 7.19 7.10 2vnjA1 PHE 125 H -0.17 0.92 0.41 -0.55 8.34 8.95 2vnjA1 PHE 125 HA -0.60 0.15 0.90 -0.75 4.62 4.32 2vnjA1 PHE 125 HB2 -0.45 -0.03 0.22 -0.04 3.15 2.86 2vnjA1 PHE 125 HB3 -1.88 -0.05 -0.00 -0.04 3.06 1.09 2vnjA1 PHE 125 HD2 -0.19 0.03 -0.15 -0.04 7.28 6.92 2vnjA1 PHE 125 HE2 -0.03 0.02 -0.24 -0.04 7.38 7.09 2vnjA1 PHE 125 HZ -0.06 0.02 -0.20 -0.04 7.32 7.05 2vnjA1 LEU 126 H 0.02 0.75 0.28 -0.55 8.37 8.87 2vnjA1 LEU 126 HA 0.16 0.20 0.97 -0.75 4.35 4.92 2vnjA1 LEU 126 HB2 0.14 -0.07 0.17 -0.04 1.64 1.84 2vnjA1 LEU 126 HB3 0.20 -0.10 -0.01 -0.04 1.64 1.69 2vnjA1 LEU 126 HG 0.11 0.06 -0.30 -0.04 1.64 1.47 2vnjA1 LEU 126 HD13 -0.12 -0.01 -0.16 -0.04 0.93 0.60 2vnjA1 LEU 126 HD23 0.20 0.04 -0.21 -0.04 0.89 0.88 2vnjA1 ALA 127 H 0.19 0.74 0.31 -0.55 8.40 9.09 2vnjA1 ALA 127 HA 0.26 0.18 1.01 -0.75 4.34 5.04 2vnjA1 ALA 127 HB3 0.33 -0.01 -0.27 -0.04 1.41 1.42 2vnjA1 THR 128 H -0.06 0.44 0.38 -0.55 8.28 8.48 2vnjA1 THR 128 HA -0.01 0.40 1.04 -0.75 4.39 5.06 2vnjA1 THR 128 HB -0.22 0.03 0.18 -0.04 4.32 4.27 2vnjA1 THR 128 HG23 -1.04 -0.01 -0.11 -0.04 1.22 0.02 2vnjA1 GLY 129 H 0.02 0.29 0.22 -0.55 8.43 8.41 2vnjA1 GLY 129 HA2 0.09 0.03 0.36 -0.51 4.01 3.98 2vnjA1 GLY 129 HA3 0.07 -0.00 0.43 -0.51 4.01 3.99 2vnjA1 THR 130 H 0.06 0.14 0.19 -0.55 8.28 8.13 2vnjA1 THR 130 HA 0.32 0.10 0.42 -0.75 4.39 4.47 2vnjA1 THR 130 HB -0.03 0.12 0.16 -0.04 4.32 4.52 2vnjA1 THR 130 HG23 -0.26 -0.02 -0.02 -0.04 1.22 0.88 2vnjA1 GLY 131 H 0.12 0.39 -0.38 -0.55 8.43 8.00 2vnjA1 GLY 131 HA2 0.02 0.03 0.34 -0.51 4.01 3.88 2vnjA1 GLY 131 HA3 0.08 0.21 0.34 -0.51 4.01 4.14 2vnjA1 ILE 132 H 0.06 0.19 -0.79 -0.55 8.25 7.15 2vnjA1 ILE 132 HA 0.16 0.14 0.50 -0.75 4.18 4.23 2vnjA1 ILE 132 HB -0.82 0.02 -0.10 -0.04 1.89 0.95 2vnjA1 ILE 132 HG12 -0.16 -0.03 -0.10 -0.04 1.49 1.15 2vnjA1 ILE 132 HG13 -0.07 0.04 -0.06 -0.04 1.21 1.08 2vnjA1 ILE 132 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.52 2vnjA1 ILE 132 HD13 -0.41 -0.00 -0.12 -0.04 0.88 0.31 2vnjA1 ALA 133 H 0.03 0.62 -0.12 -0.55 8.40 8.39 2vnjA1 ALA 133 HA 0.02 -0.01 0.30 -0.75 4.34 3.90 2vnjA1 ALA 133 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 2vnjA1 PRO 134 HA -0.18 0.18 0.39 -0.51 4.44 4.32 2vnjA1 PRO 134 HB2 -0.52 0.06 0.02 -0.04 2.28 1.79 2vnjA1 PRO 134 HB3 -0.21 0.10 0.08 -0.04 2.02 1.95 2vnjA1 PRO 134 HG2 -1.22 0.08 -0.08 -0.04 2.03 0.77 2vnjA1 PRO 134 HG3 -0.41 0.01 -0.01 -0.04 2.03 1.58 2vnjA1 PRO 134 HD2 -0.22 0.09 -0.31 -0.04 3.68 3.19 2vnjA1 PRO 134 HD3 -0.16 0.05 0.04 -0.04 3.65 3.54 2vnjA1 PHE 135 H -0.40 0.31 -0.59 -0.55 8.34 7.11 2vnjA1 PHE 135 HA -0.50 0.05 0.65 -0.75 4.62 4.07 2vnjA1 PHE 135 HB2 -0.19 0.10 0.02 -0.04 3.15 3.03 2vnjA1 PHE 135 HB3 -0.31 -0.01 -0.01 -0.04 3.06 2.68 2vnjA1 PHE 135 HD2 -0.72 -0.01 -0.11 -0.04 7.28 6.40 2vnjA1 PHE 135 HE2 -0.06 0.02 -0.18 -0.04 7.38 7.11 2vnjA1 PHE 135 HZ 0.07 -0.04 -0.40 -0.04 7.32 6.91 2vnjA1 ALA 136 H -0.09 0.46 -0.09 -0.55 8.40 8.14 2vnjA1 ALA 136 HA -0.13 -0.02 0.35 -0.75 4.34 3.79 2vnjA1 ALA 136 HB3 -0.10 0.00 0.04 -0.04 1.41 1.31 2vnjA1 SER 137 H -0.10 0.09 -0.67 -0.55 8.46 7.24 2vnjA1 SER 137 HA -0.06 0.09 0.09 -0.75 4.49 3.85 2vnjA1 SER 137 HB2 -0.05 0.23 -0.17 -0.04 3.95 3.92 2vnjA1 SER 137 HB3 -0.07 0.16 0.09 -0.04 3.93 4.07 2vnjA1 LEU 138 H -0.10 0.49 -0.00 -0.55 8.37 8.20 2vnjA1 LEU 138 HA 0.04 -0.05 0.37 -0.75 4.35 3.95 2vnjA1 LEU 138 HB2 -0.39 0.00 0.10 -0.04 1.64 1.31 2vnjA1 LEU 138 HB3 0.02 -0.00 -0.06 -0.04 1.64 1.56 2vnjA1 LEU 138 HG -0.06 -0.04 -0.22 -0.04 1.64 1.28 2vnjA1 LEU 138 HD13 -0.13 0.05 -0.14 -0.04 0.93 0.67 2vnjA1 LEU 138 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 2vnjA1 MET 139 H 0.03 0.74 -0.27 -0.55 8.47 8.42 2vnjA1 MET 139 HA 0.23 0.05 0.31 -0.75 4.52 4.35 2vnjA1 MET 139 HB2 0.06 0.12 -0.02 -0.04 2.15 2.27 2vnjA1 MET 139 HB3 0.13 -0.03 -0.03 -0.04 2.03 2.06 2vnjA1 MET 139 HG2 0.30 -0.01 -0.08 -0.04 2.63 2.80 2vnjA1 MET 139 HG3 0.25 0.02 -0.05 -0.04 2.56 2.74 2vnjA1 MET 139 HE3 -0.07 -0.01 -0.21 -0.04 2.10 1.77 2vnjA1 ARG 140 H 0.11 0.32 -0.87 -0.55 8.46 7.47 2vnjA1 ARG 140 HA 0.28 0.16 0.76 -0.75 4.34 4.79 2vnjA1 ARG 140 HB2 0.04 0.17 0.09 -0.04 1.90 2.16 2vnjA1 ARG 140 HB3 0.21 -0.13 0.16 -0.04 1.80 2.01 2vnjA1 ARG 140 HG2 0.11 -0.01 -0.09 -0.04 1.67 1.64 2vnjA1 ARG 140 HG3 0.04 0.01 -0.27 -0.04 1.67 1.41 2vnjA1 ARG 140 HD2 -0.01 -0.10 0.01 -0.04 3.22 3.09 2vnjA1 ARG 140 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.06 2vnjA1 GLU 141 H 0.19 0.56 -0.28 -0.55 8.60 8.53 2vnjA1 GLU 141 HA 0.31 0.08 0.78 -0.75 4.29 4.71 2vnjA1 GLU 141 HB2 0.10 -0.03 0.10 -0.04 2.09 2.22 2vnjA1 GLU 141 HB3 0.10 0.27 0.29 -0.04 1.99 2.62 2vnjA1 GLU 141 HG2 0.08 0.04 0.05 -0.04 2.34 2.47 2vnjA1 GLU 141 HG3 0.10 -0.25 -0.10 -0.04 2.34 2.05 2vnjA1 PRO 142 HA 0.22 0.12 0.33 -0.51 4.44 4.60 2vnjA1 PRO 142 HB2 0.03 -0.02 0.06 -0.04 2.28 2.30 2vnjA1 PRO 142 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 2vnjA1 PRO 142 HG2 -0.20 0.03 0.09 -0.04 2.03 1.91 2vnjA1 PRO 142 HG3 -0.11 0.09 0.08 -0.04 2.03 2.05 2vnjA1 PRO 142 HD2 0.23 -0.01 0.25 -0.04 3.68 4.11 2vnjA1 PRO 142 HD3 0.41 0.43 0.39 -0.04 3.65 4.85 2vnjA1 GLU 143 H 0.10 0.07 -0.31 -0.55 8.60 7.90 2vnjA1 GLU 143 HA 0.06 0.07 0.38 -0.75 4.29 4.05 2vnjA1 GLU 143 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 2vnjA1 GLU 143 HB3 0.08 -0.01 -0.00 -0.04 1.99 2.01 2vnjA1 GLU 143 HG2 0.08 0.05 -0.13 -0.04 2.34 2.30 2vnjA1 GLU 143 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 2vnjA1 ALA 144 H 0.05 0.52 -0.23 -0.55 8.40 8.20 2vnjA1 ALA 144 HA 0.13 0.02 0.36 -0.75 4.34 4.09 2vnjA1 ALA 144 HB3 -0.24 0.01 0.03 -0.04 1.41 1.17 2vnjA1 TYR 145 H 0.00 0.22 -0.24 -0.55 8.29 7.73 2vnjA1 TYR 145 HA 0.07 0.20 0.46 -0.75 4.56 4.53 2vnjA1 TYR 145 HB2 0.03 0.02 0.01 -0.04 3.06 3.07 2vnjA1 TYR 145 HB3 0.02 0.03 0.02 -0.04 2.98 3.00 2vnjA1 TYR 145 HD2 0.03 0.02 -0.15 -0.04 7.15 7.02 2vnjA1 TYR 145 HE2 0.04 0.02 -0.19 -0.04 6.85 6.68 2vnjA1 GLU 146 H 0.10 0.12 -0.28 -0.55 8.60 7.99 2vnjA1 GLU 146 HA 0.05 0.11 0.60 -0.75 4.29 4.29 2vnjA1 GLU 146 HB2 0.03 -0.03 0.12 -0.04 2.09 2.16 2vnjA1 GLU 146 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 2vnjA1 GLU 146 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.26 2vnjA1 GLU 146 HG3 0.08 0.55 0.01 -0.04 2.34 2.95 2vnjA1 LYS 147 H 0.01 0.46 0.00 -0.55 8.42 8.34 2vnjA1 LYS 147 HA -0.18 0.08 0.54 -0.75 4.32 4.00 2vnjA1 LYS 147 HB2 -0.28 0.05 -0.01 -0.04 1.87 1.59 2vnjA1 LYS 147 HB3 -0.42 -0.03 0.12 -0.04 1.79 1.41 2vnjA1 LYS 147 HG2 -0.01 0.09 0.13 -0.04 1.46 1.62 2vnjA1 LYS 147 HG3 -0.02 -0.08 -0.01 -0.04 1.46 1.30 2vnjA1 LYS 147 HD2 -0.10 0.02 -0.00 -0.04 1.69 1.57 2vnjA1 LYS 147 HD3 -0.07 0.02 -0.14 -0.04 1.68 1.46 2vnjA1 LYS 147 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2vnjA1 LYS 147 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2vnjA1 PHE 148 H 0.08 0.20 -0.48 -0.55 8.34 7.59 2vnjA1 PHE 148 HA -0.02 0.21 0.91 -0.75 4.62 4.96 2vnjA1 PHE 148 HB2 -0.10 0.20 -0.06 -0.04 3.15 3.15 2vnjA1 PHE 148 HB3 -0.09 0.01 -0.09 -0.04 3.06 2.85 2vnjA1 PHE 148 HD2 -0.04 -0.04 -0.39 -0.04 7.28 6.78 2vnjA1 PHE 148 HE2 0.02 -0.05 -0.19 -0.04 7.38 7.12 2vnjA1 PHE 148 HZ 0.04 0.10 -0.16 -0.04 7.32 7.26 2vnjA1 ASP 149 H 0.13 0.50 0.36 -0.55 8.40 8.84 2vnjA1 ASP 149 HA 0.05 0.13 0.74 -0.75 4.63 4.78 2vnjA1 ASP 149 HB2 0.03 0.08 0.23 -0.04 2.71 3.01 2vnjA1 ASP 149 HB3 0.01 -0.05 0.10 -0.04 2.70 2.73 2vnjA1 GLU 150 H 0.02 0.33 0.33 -0.55 8.60 8.74 2vnjA1 GLU 150 HA -0.05 0.35 0.98 -0.75 4.29 4.82 2vnjA1 GLU 150 HB2 -0.20 -0.15 0.04 -0.04 2.09 1.73 2vnjA1 GLU 150 HB3 -0.18 0.06 0.06 -0.04 1.99 1.89 2vnjA1 GLU 150 HG2 -0.05 0.21 -0.17 -0.04 2.34 2.29 2vnjA1 GLU 150 HG3 -0.04 -0.09 -0.17 -0.04 2.34 2.00 2vnjA1 VAL 151 H -0.16 0.83 0.31 -0.55 8.24 8.68 2vnjA1 VAL 151 HA -0.53 0.21 0.95 -0.75 4.13 4.00 2vnjA1 VAL 151 HB -0.13 -0.04 0.04 -0.04 2.12 1.95 2vnjA1 VAL 151 HG13 -0.60 -0.03 -0.20 -0.04 0.97 0.10 2vnjA1 VAL 151 HG23 -0.35 0.00 -0.33 -0.04 0.95 0.23 2vnjA1 ILE 152 H -0.70 0.79 0.35 -0.55 8.25 8.14 2vnjA1 ILE 152 HA -0.33 0.29 1.11 -0.75 4.18 4.50 2vnjA1 ILE 152 HB -1.04 -0.13 0.12 -0.04 1.89 0.80 2vnjA1 ILE 152 HG12 -1.14 0.01 -0.20 -0.04 1.49 0.12 2vnjA1 ILE 152 HG13 -2.14 -0.02 -0.14 -0.04 1.21 -1.13 2vnjA1 ILE 152 HG23 -0.44 -0.01 -0.18 -0.04 0.93 0.27 2vnjA1 ILE 152 HD13 -0.48 0.04 -0.20 -0.04 0.88 0.20 2vnjA1 MET 153 H -0.04 0.81 0.28 -0.55 8.47 8.97 2vnjA1 MET 153 HA 0.03 0.19 1.08 -0.75 4.52 5.07 2vnjA1 MET 153 HB2 0.14 0.03 -0.09 -0.04 2.15 2.19 2vnjA1 MET 153 HB3 0.22 -0.01 0.13 -0.04 2.03 2.32 2vnjA1 MET 153 HG2 0.18 -0.03 -0.12 -0.04 2.63 2.62 2vnjA1 MET 153 HG3 0.25 -0.06 -0.43 -0.04 2.56 2.28 2vnjA1 MET 153 HE3 -0.02 -0.00 -0.25 -0.04 2.10 1.79 2vnjA1 MET 154 H 0.11 0.68 0.29 -0.55 8.47 9.01 2vnjA1 MET 154 HA 0.22 0.32 0.88 -0.75 4.52 5.18 2vnjA1 MET 154 HB2 0.19 -0.03 0.22 -0.04 2.15 2.49 2vnjA1 MET 154 HB3 0.21 -0.08 -0.00 -0.04 2.03 2.12 2vnjA1 MET 154 HG2 0.23 0.09 -0.07 -0.04 2.63 2.83 2vnjA1 MET 154 HG3 0.20 0.02 -0.19 -0.04 2.56 2.55 2vnjA1 MET 154 HE3 0.04 0.00 -0.11 -0.04 2.10 2.00 2vnjA1 HIS 155 H 0.15 0.46 0.06 -0.55 8.41 8.54 2vnjA1 HIS 155 HA 0.07 0.28 0.97 -0.75 4.63 5.20 2vnjA1 HIS 155 HB2 0.16 0.05 -0.23 -0.04 3.26 3.20 2vnjA1 HIS 155 HB3 0.11 -0.04 0.07 -0.04 3.20 3.29 2vnjA1 HIS 155 HD2 0.04 0.11 -0.33 -0.04 6.97 6.74 2vnjA1 HIS 155 HE1 0.03 0.03 -0.07 -0.04 7.75 7.70 2vnjA1 ALA 156 H 0.08 0.64 0.34 -0.55 8.40 8.91 2vnjA1 ALA 156 HA -0.13 0.38 1.07 -0.75 4.34 4.91 2vnjA1 ALA 156 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 2vnjA1 CYS 157 H -0.19 0.73 0.34 -0.55 8.50 8.83 2vnjA1 CYS 157 HA -0.12 0.06 0.87 -0.75 4.58 4.64 2vnjA1 CYS 157 HB2 -0.23 0.18 -0.04 -0.04 2.97 2.83 2vnjA1 CYS 157 HB3 -0.12 -0.20 0.15 -0.04 2.97 2.75 2vnjA1 ARG 158 H -0.07 0.15 0.19 -0.55 8.46 8.18 2vnjA1 ARG 158 HA -0.05 -0.00 0.59 -0.75 4.34 4.12 2vnjA1 ARG 158 HB2 -0.04 -0.02 0.15 -0.04 1.90 1.95 2vnjA1 ARG 158 HB3 -0.03 0.07 0.05 -0.04 1.80 1.85 2vnjA1 ARG 158 HG2 -0.02 0.06 0.02 -0.04 1.67 1.68 2vnjA1 ARG 158 HG3 -0.04 -0.06 0.08 -0.04 1.67 1.62 2vnjA1 ARG 158 HD2 -0.02 0.00 0.04 -0.04 3.22 3.19 2vnjA1 ARG 158 HD3 -0.02 0.06 0.02 -0.04 3.22 3.24 2vnjA1 THR 159 H -0.08 0.08 0.04 -0.55 8.28 7.78 2vnjA1 THR 159 HA -0.08 0.26 0.99 -0.75 4.39 4.81 2vnjA1 THR 159 HB -0.03 0.02 0.09 -0.04 4.32 4.35 2vnjA1 THR 159 HG23 -0.02 0.03 -0.17 -0.04 1.22 1.02 2vnjA1 VAL 160 H -0.10 0.23 0.12 -0.55 8.24 7.94 2vnjA1 VAL 160 HA -0.40 0.15 0.31 -0.75 4.13 3.43 2vnjA1 VAL 160 HB -0.04 -0.03 0.11 -0.04 2.12 2.12 2vnjA1 VAL 160 HG13 -0.08 0.03 -0.12 -0.04 0.97 0.76 2vnjA1 VAL 160 HG23 -0.18 0.02 0.02 -0.04 0.95 0.77 2vnjA1 ALA 161 H -0.02 0.09 -0.09 -0.55 8.40 7.83 2vnjA1 ALA 161 HA 0.06 0.15 0.37 -0.75 4.34 4.17 2vnjA1 ALA 161 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 2vnjA1 GLU 162 H -0.03 0.15 -0.49 -0.55 8.60 7.68 2vnjA1 GLU 162 HA 0.09 0.08 0.38 -0.75 4.29 4.09 2vnjA1 GLU 162 HB2 -0.07 0.15 0.05 -0.04 2.09 2.18 2vnjA1 GLU 162 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 2vnjA1 GLU 162 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 2vnjA1 GLU 162 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 2vnjA1 LEU 163 H -0.08 0.50 -0.37 -0.55 8.37 7.87 2vnjA1 LEU 163 HA -0.01 0.10 0.54 -0.75 4.35 4.22 2vnjA1 LEU 163 HB2 -0.15 0.19 0.06 -0.04 1.64 1.69 2vnjA1 LEU 163 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.62 2vnjA1 LEU 163 HG -0.29 -0.06 -0.08 -0.04 1.64 1.16 2vnjA1 LEU 163 HD13 -0.59 0.01 -0.17 -0.04 0.93 0.14 2vnjA1 LEU 163 HD23 -0.39 0.02 -0.07 -0.04 0.89 0.41 2vnjA1 GLU 164 H 0.02 0.33 -0.32 -0.55 8.60 8.09 2vnjA1 GLU 164 HA 0.03 0.04 0.27 -0.75 4.29 3.88 2vnjA1 GLU 164 HB2 0.14 0.04 0.14 -0.04 2.09 2.36 2vnjA1 GLU 164 HB3 0.16 0.01 0.07 -0.04 1.99 2.19 2vnjA1 GLU 164 HG2 0.38 0.05 -0.00 -0.04 2.34 2.73 2vnjA1 GLU 164 HG3 0.34 -0.00 -0.16 -0.04 2.34 2.47 2vnjA1 TYR 165 H -0.36 0.17 -0.20 -0.55 8.29 7.35 2vnjA1 TYR 165 HA -1.52 0.08 0.32 -0.75 4.56 2.69 2vnjA1 TYR 165 HB2 -1.69 -0.00 -0.01 -0.04 3.06 1.32 2vnjA1 TYR 165 HB3 -0.84 -0.02 -0.01 -0.04 2.98 2.07 2vnjA1 TYR 165 HD2 -1.00 -0.02 -0.13 -0.04 7.15 5.97 2vnjA1 TYR 165 HE2 -0.29 0.02 -0.15 -0.04 6.85 6.38 2vnjA1 GLY 166 H -0.20 0.12 -0.31 -0.55 8.43 7.49 2vnjA1 GLY 166 HA2 -0.51 0.06 0.34 -0.51 4.01 3.39 2vnjA1 GLY 166 HA3 -0.14 0.05 0.21 -0.51 4.01 3.62 2vnjA1 ARG 167 H -0.05 0.60 -0.08 -0.55 8.46 8.37 2vnjA1 ARG 167 HA -0.10 0.04 0.31 -0.75 4.34 3.83 2vnjA1 ARG 167 HB2 0.16 -0.01 -0.04 -0.04 1.90 1.97 2vnjA1 ARG 167 HB3 0.04 0.03 0.09 -0.04 1.80 1.92 2vnjA1 ARG 167 HG2 0.09 0.01 -0.23 -0.04 1.67 1.50 2vnjA1 ARG 167 HG3 0.28 0.02 -0.03 -0.04 1.67 1.89 2vnjA1 ARG 167 HD2 0.16 0.02 -0.07 -0.04 3.22 3.29 2vnjA1 ARG 167 HD3 0.18 -0.05 -0.08 -0.04 3.22 3.22 2vnjA1 GLN 168 H -0.13 0.68 -0.09 -0.55 8.47 8.38 2vnjA1 GLN 168 HA -0.02 0.02 0.38 -0.75 4.36 3.98 2vnjA1 GLN 168 HB2 -0.08 0.11 0.09 -0.04 2.15 2.23 2vnjA1 GLN 168 HB3 0.06 -0.02 -0.04 -0.04 2.02 1.98 2vnjA1 GLN 168 HG2 0.10 -0.02 -0.00 -0.04 2.40 2.44 2vnjA1 GLN 168 HG3 0.10 0.03 0.02 -0.04 2.39 2.50 2vnjA1 GLN 168 HE21 0.47 -0.00 -0.05 -0.04 6.97 7.34 2vnjA1 GLN 168 HE22 0.33 -0.04 -0.05 -0.04 7.69 7.89 2vnjA1 LEU 169 H -0.33 0.43 -0.27 -0.55 8.37 7.65 2vnjA1 LEU 169 HA -0.17 0.01 0.39 -0.75 4.35 3.83 2vnjA1 LEU 169 HB2 -0.55 -0.01 0.07 -0.04 1.64 1.11 2vnjA1 LEU 169 HB3 -0.43 0.07 0.16 -0.04 1.64 1.40 2vnjA1 LEU 169 HG -0.20 0.02 -0.22 -0.04 1.64 1.21 2vnjA1 LEU 169 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.73 2vnjA1 LEU 169 HD23 -0.34 0.02 -0.01 -0.04 0.89 0.52 2vnjA1 VAL 170 H -0.34 0.64 -0.04 -0.55 8.24 7.95 2vnjA1 VAL 170 HA -0.17 0.03 0.33 -0.75 4.13 3.57 2vnjA1 VAL 170 HB -0.61 0.10 0.11 -0.04 2.12 1.68 2vnjA1 VAL 170 HG13 -0.15 -0.01 -0.12 -0.04 0.97 0.65 2vnjA1 VAL 170 HG23 -0.74 0.01 -0.01 -0.04 0.95 0.16 2vnjA1 GLU 171 H -0.12 0.50 -0.31 -0.55 8.60 8.11 2vnjA1 GLU 171 HA -0.02 0.03 0.39 -0.75 4.29 3.93 2vnjA1 GLU 171 HB2 0.00 0.00 0.05 -0.04 2.09 2.10 2vnjA1 GLU 171 HB3 -0.02 0.06 0.16 -0.04 1.99 2.15 2vnjA1 GLU 171 HG2 0.01 0.01 -0.30 -0.04 2.34 2.02 2vnjA1 GLU 171 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 2vnjA1 ALA 172 H -0.05 0.73 -0.04 -0.55 8.40 8.49 2vnjA1 ALA 172 HA 0.00 -0.03 0.35 -0.75 4.34 3.91 2vnjA1 ALA 172 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 2vnjA1 LEU 173 H -0.04 0.43 -0.40 -0.55 8.37 7.81 2vnjA1 LEU 173 HA -0.01 -0.00 0.53 -0.75 4.35 4.12 2vnjA1 LEU 173 HB2 -0.04 0.12 0.17 -0.04 1.64 1.86 2vnjA1 LEU 173 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 2vnjA1 LEU 173 HG -0.01 0.02 -0.05 -0.04 1.64 1.56 2vnjA1 LEU 173 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 2vnjA1 LEU 173 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2vnjA1 GLN 174 H -0.03 0.57 0.06 -0.55 8.47 8.52 2vnjA1 GLN 174 HA -0.04 0.06 0.42 -0.75 4.36 4.06 2vnjA1 GLN 174 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 2vnjA1 GLN 174 HB3 -0.00 -0.03 0.16 -0.04 2.02 2.10 2vnjA1 GLN 174 HG2 -0.01 -0.02 -0.06 -0.04 2.40 2.26 2vnjA1 GLN 174 HG3 -0.02 0.17 0.13 -0.04 2.39 2.63 2vnjA1 GLN 174 HE21 0.06 -0.04 0.08 -0.04 6.97 7.03 2vnjA1 GLN 174 HE22 0.03 0.12 0.04 -0.04 7.69 7.83 2vnjA1 GLU 175 H -0.01 0.15 -0.90 -0.55 8.60 7.28 2vnjA1 GLU 175 HA -0.01 0.19 0.99 -0.75 4.29 4.71 2vnjA1 GLU 175 HB2 0.00 0.03 -0.05 -0.04 2.09 2.03 2vnjA1 GLU 175 HB3 0.00 -0.11 0.05 -0.04 1.99 1.90 2vnjA1 GLU 175 HG2 0.00 0.02 -0.22 -0.04 2.34 2.10 2vnjA1 GLU 175 HG3 0.00 0.37 -0.06 -0.04 2.34 2.61 2vnjA1 ASP 176 H -0.01 0.40 -0.03 -0.55 8.40 8.20 2vnjA1 ASP 176 HA 0.00 0.07 0.46 -0.75 4.63 4.41 2vnjA1 ASP 176 HB2 0.00 0.22 0.23 -0.04 2.71 3.12 2vnjA1 ASP 176 HB3 -0.02 -0.03 0.12 -0.04 2.70 2.74 2vnjA1 PRO 177 HA -0.01 0.12 0.43 -0.51 4.44 4.47 2vnjA1 PRO 177 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 2vnjA1 PRO 177 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2vnjA1 PRO 177 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2vnjA1 PRO 177 HG3 0.00 0.10 0.14 -0.04 2.03 2.23 2vnjA1 PRO 177 HD2 0.00 0.03 0.24 -0.04 3.68 3.91 2vnjA1 PRO 177 HD3 0.00 0.20 0.28 -0.04 3.65 4.09 2vnjA1 LEU 178 H -0.02 0.02 -0.24 -0.55 8.37 7.59 2vnjA1 LEU 178 HA -0.03 0.20 0.75 -0.75 4.35 4.52 2vnjA1 LEU 178 HB2 -0.04 -0.06 0.11 -0.04 1.64 1.61 2vnjA1 LEU 178 HB3 -0.04 0.04 0.00 -0.04 1.64 1.60 2vnjA1 LEU 178 HG -0.02 -0.06 0.00 -0.04 1.64 1.53 2vnjA1 LEU 178 HD13 -0.03 0.01 0.01 -0.04 0.93 0.87 2vnjA1 LEU 178 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2vnjA1 ILE 179 H -0.04 0.07 -0.00 -0.55 8.25 7.73 2vnjA1 ILE 179 HA -0.07 0.22 0.91 -0.75 4.18 4.49 2vnjA1 ILE 179 HB -0.13 0.01 0.17 -0.04 1.89 1.89 2vnjA1 ILE 179 HG12 -0.05 -0.11 0.06 -0.04 1.49 1.35 2vnjA1 ILE 179 HG13 -0.07 0.16 -0.15 -0.04 1.21 1.11 2vnjA1 ILE 179 HG23 -0.09 -0.00 -0.07 -0.04 0.93 0.73 2vnjA1 ILE 179 HD13 -0.06 0.01 0.00 -0.04 0.88 0.79 2vnjA1 GLY 180 H -0.04 0.39 -0.34 -0.55 8.43 7.90 2vnjA1 GLY 180 HA2 -0.05 0.21 0.34 -0.51 4.01 4.01 2vnjA1 GLY 180 HA3 -0.03 0.21 0.06 -0.51 4.01 3.73 2vnjA1 GLU 181 H -0.03 0.17 -0.11 -0.55 8.60 8.08 2vnjA1 GLU 181 HA -0.03 0.10 0.35 -0.75 4.29 3.97 2vnjA1 GLU 181 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 2vnjA1 GLU 181 HB3 -0.03 0.00 -0.02 -0.04 1.99 1.90 2vnjA1 GLU 181 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 2vnjA1 GLU 181 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2vnjA1 LEU 182 H -0.06 0.04 -0.47 -0.55 8.37 7.33 2vnjA1 LEU 182 HA -0.05 0.07 0.38 -0.75 4.35 3.99 2vnjA1 LEU 182 HB2 -0.07 -0.04 0.07 -0.04 1.64 1.57 2vnjA1 LEU 182 HB3 -0.12 0.11 0.12 -0.04 1.64 1.70 2vnjA1 LEU 182 HG -0.14 0.05 -0.19 -0.04 1.64 1.32 2vnjA1 LEU 182 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 2vnjA1 LEU 182 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 2vnjA1 VAL 183 H -0.14 0.59 -0.03 -0.55 8.24 8.11 2vnjA1 VAL 183 HA -0.28 0.03 0.47 -0.75 4.13 3.60 2vnjA1 VAL 183 HB -0.12 0.14 0.02 -0.04 2.12 2.12 2vnjA1 VAL 183 HG13 -0.08 -0.02 -0.12 -0.04 0.97 0.71 2vnjA1 VAL 183 HG23 -0.44 0.01 0.02 -0.04 0.95 0.49 2vnjA1 GLU 184 H -0.06 0.75 -0.02 -0.55 8.60 8.72 2vnjA1 GLU 184 HA -0.01 -0.01 0.42 -0.75 4.29 3.94 2vnjA1 GLU 184 HB2 -0.02 0.14 0.17 -0.04 2.09 2.33 2vnjA1 GLU 184 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 2vnjA1 GLU 184 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.24 2vnjA1 GLU 184 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29 2vnjA1 GLY 185 H -0.03 0.26 -0.72 -0.55 8.43 7.39 2vnjA1 GLY 185 HA2 -0.01 0.04 0.62 -0.51 4.01 4.16 2vnjA1 GLY 185 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2vnjA1 LYS 186 H -0.00 0.25 0.04 -0.55 8.42 8.16 2vnjA1 LYS 186 HA 0.01 0.26 1.16 -0.75 4.32 4.99 2vnjA1 LYS 186 HB2 0.18 -0.09 0.06 -0.04 1.87 1.98 2vnjA1 LYS 186 HB3 0.11 -0.01 0.03 -0.04 1.79 1.87 2vnjA1 LYS 186 HG2 0.03 0.14 0.01 -0.04 1.46 1.60 2vnjA1 LYS 186 HG3 0.02 -0.03 -0.08 -0.04 1.46 1.33 2vnjA1 LYS 186 HD2 0.05 -0.12 0.04 -0.04 1.69 1.61 2vnjA1 LYS 186 HD3 0.14 -0.11 0.01 -0.04 1.68 1.68 2vnjA1 LYS 186 HE2 0.13 -0.08 -0.07 -0.04 2.99 2.94 2vnjA1 LYS 186 HE3 0.06 0.01 0.23 -0.04 2.99 3.25 2vnjA1 LEU 187 H 0.04 0.71 0.21 -0.55 8.37 8.78 2vnjA1 LEU 187 HA 0.03 0.16 0.85 -0.75 4.35 4.63 2vnjA1 LEU 187 HB2 0.14 0.00 0.12 -0.04 1.64 1.85 2vnjA1 LEU 187 HB3 0.05 -0.04 0.06 -0.04 1.64 1.67 2vnjA1 LEU 187 HG 0.22 -0.00 -0.04 -0.04 1.64 1.78 2vnjA1 LEU 187 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 2vnjA1 LEU 187 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 2vnjA1 LYS 188 H -0.08 0.80 0.40 -0.55 8.42 8.98 2vnjA1 LYS 188 HA 0.03 0.18 0.92 -0.75 4.32 4.70 2vnjA1 LYS 188 HB2 -0.19 -0.04 0.14 -0.04 1.87 1.74 2vnjA1 LYS 188 HB3 -0.08 -0.04 -0.03 -0.04 1.79 1.59 2vnjA1 LYS 188 HG2 -0.03 0.05 -0.08 -0.04 1.46 1.36 2vnjA1 LYS 188 HG3 -0.08 0.07 -0.32 -0.04 1.46 1.10 2vnjA1 LYS 188 HD2 -0.17 -0.07 -0.10 -0.04 1.69 1.31 2vnjA1 LYS 188 HD3 -0.11 -0.05 -0.07 -0.04 1.68 1.41 2vnjA1 LYS 188 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.86 2vnjA1 LYS 188 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.92 2vnjA1 TYR 189 H 0.18 0.26 0.08 -0.55 8.29 8.26 2vnjA1 TYR 189 HA 0.05 0.09 0.77 -0.75 4.56 4.71 2vnjA1 TYR 189 HB2 0.04 0.01 0.01 -0.04 3.06 3.07 2vnjA1 TYR 189 HB3 0.05 0.03 0.14 -0.04 2.98 3.17 2vnjA1 TYR 189 HD2 0.07 0.06 -0.02 -0.04 7.15 7.22 2vnjA1 TYR 189 HE2 0.10 -0.06 -0.10 -0.04 6.85 6.74 2vnjA1 TYR 190 H 0.11 0.84 0.27 -0.55 8.29 8.97 2vnjA1 TYR 190 HA -0.21 0.23 0.89 -0.75 4.56 4.71 2vnjA1 TYR 190 HB2 -0.10 0.06 -0.24 -0.04 3.06 2.74 2vnjA1 TYR 190 HB3 -0.06 -0.09 0.07 -0.04 2.98 2.86 2vnjA1 TYR 190 HD2 -0.16 -0.01 -0.08 -0.04 7.15 6.86 2vnjA1 TYR 190 HE2 -0.38 -0.03 -0.14 -0.04 6.85 6.26 2vnjA1 PRO 191 HA -0.16 0.19 0.80 -0.51 4.44 4.76 2vnjA1 PRO 191 HB2 -0.11 -0.04 0.01 -0.04 2.28 2.09 2vnjA1 PRO 191 HB3 -0.36 -0.02 0.04 -0.04 2.02 1.65 2vnjA1 PRO 191 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 2vnjA1 PRO 191 HG3 -0.28 0.02 -0.01 -0.04 2.03 1.72 2vnjA1 PRO 191 HD2 -0.39 0.20 0.10 -0.04 3.68 3.55 2vnjA1 PRO 191 HD3 -1.56 0.09 -0.25 -0.04 3.65 1.89 2vnjA1 THR 192 H -0.16 0.56 0.42 -0.55 8.28 8.55 2vnjA1 THR 192 HA -0.00 0.42 0.70 -0.75 4.39 4.75 2vnjA1 THR 192 HB -0.06 -0.13 -0.19 -0.04 4.32 3.91 2vnjA1 THR 192 HG23 -0.33 0.01 -0.52 -0.04 1.22 0.33 2vnjA1 THR 193 H -0.00 0.40 0.36 -0.55 8.28 8.50 2vnjA1 THR 193 HA -0.15 0.33 0.88 -0.75 4.39 4.69 2vnjA1 THR 193 HB -0.08 -0.20 0.05 -0.04 4.32 4.05 2vnjA1 THR 193 HG23 -0.40 -0.02 -0.40 -0.04 1.22 0.37 2vnjA1 THR 194 H -0.06 0.16 0.40 -0.55 8.28 8.23 2vnjA1 THR 194 HA -0.01 0.13 0.98 -0.75 4.39 4.74 2vnjA1 THR 194 HB -0.00 0.00 0.09 -0.04 4.32 4.36 2vnjA1 THR 194 HG23 -0.02 -0.02 -0.41 -0.04 1.22 0.73 2vnjA1 ARG 195 H -0.03 0.13 0.40 -0.55 8.46 8.40 2vnjA1 ARG 195 HA -0.01 0.25 1.04 -0.75 4.34 4.87 2vnjA1 ARG 195 HB2 -0.02 -0.20 0.11 -0.04 1.90 1.75 2vnjA1 ARG 195 HB3 -0.02 0.01 -0.00 -0.04 1.80 1.75 2vnjA1 ARG 195 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.61 2vnjA1 ARG 195 HG3 -0.00 0.06 0.16 -0.04 1.67 1.84 2vnjA1 ARG 195 HD2 -0.00 0.04 0.03 -0.04 3.22 3.25 2vnjA1 ARG 195 HD3 -0.01 0.11 -0.12 -0.04 3.22 3.16 2vnjA1 GLU 196 H -0.02 0.03 0.22 -0.55 8.60 8.29 2vnjA1 GLU 196 HA 0.01 0.23 0.93 -0.75 4.29 4.70 2vnjA1 GLU 196 HB2 -0.04 -0.11 0.20 -0.04 2.09 2.10 2vnjA1 GLU 196 HB3 0.00 0.15 0.02 -0.04 1.99 2.12 2vnjA1 GLU 196 HG2 0.01 0.09 0.12 -0.04 2.34 2.52 2vnjA1 GLU 196 HG3 -0.01 0.03 -0.08 -0.04 2.34 2.24 2vnjA1 GLU 197 H 0.04 0.12 0.13 -0.55 8.60 8.34 2vnjA1 GLU 197 HA 0.05 0.11 0.45 -0.75 4.29 4.15 2vnjA1 GLU 197 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 2vnjA1 GLU 197 HB3 0.05 -0.03 0.11 -0.04 1.99 2.08 2vnjA1 GLU 197 HG2 0.03 0.00 -0.05 -0.04 2.34 2.28 2vnjA1 GLU 197 HG3 0.05 0.02 -0.24 -0.04 2.34 2.13 2vnjA1 PHE 198 H 0.11 0.40 0.18 -0.55 8.34 8.47 2vnjA1 PHE 198 HA 0.01 0.09 0.54 -0.75 4.62 4.51 2vnjA1 PHE 198 HB2 -0.04 -0.03 -0.39 -0.04 3.15 2.65 2vnjA1 PHE 198 HB3 -0.10 0.11 -0.12 -0.04 3.06 2.91 2vnjA1 PHE 198 HD2 -0.11 0.21 0.06 -0.04 7.28 7.40 2vnjA1 PHE 198 HE2 -0.07 0.09 -0.08 -0.04 7.38 7.28 2vnjA1 PHE 198 HZ 0.11 0.05 -0.04 -0.04 7.32 7.39 2vnjA1 HIS 199 H -0.66 0.15 0.11 -0.55 8.41 7.46 2vnjA1 HIS 199 HA -0.26 0.07 0.37 -0.75 4.63 4.05 2vnjA1 HIS 199 HB2 -0.42 0.06 0.10 -0.04 3.26 2.96 2vnjA1 HIS 199 HB3 -0.39 -0.03 0.11 -0.04 3.20 2.85 2vnjA1 HIS 199 HD2 -1.48 -0.11 0.10 -0.04 6.97 5.43 2vnjA1 HIS 199 HE1 -0.04 0.09 -0.00 -0.04 7.75 7.75 2vnjA1 HIS 200 H -0.78 0.07 -0.23 -0.55 8.41 6.93 2vnjA1 HIS 200 HA -0.20 0.17 0.90 -0.75 4.63 4.74 2vnjA1 HIS 200 HB2 -0.71 0.07 0.14 -0.04 3.26 2.72 2vnjA1 HIS 200 HB3 -0.53 0.04 -0.02 -0.04 3.20 2.65 2vnjA1 HIS 200 HD2 -0.06 -0.04 0.10 -0.04 6.97 6.93 2vnjA1 HIS 200 HE1 0.10 0.06 -0.02 -0.04 7.75 7.84 2vnjA1 MET 201 H 0.03 0.21 0.14 -0.55 8.47 8.30 2vnjA1 MET 201 HA 0.01 0.03 1.06 -0.75 4.52 4.86 2vnjA1 MET 201 HB2 0.02 -0.01 0.01 -0.04 2.15 2.12 2vnjA1 MET 201 HB3 0.02 -0.01 0.15 -0.04 2.03 2.15 2vnjA1 MET 201 HG2 0.08 -0.03 -0.08 -0.04 2.63 2.56 2vnjA1 MET 201 HG3 0.03 0.09 -0.45 -0.04 2.56 2.19 2vnjA1 MET 201 HE3 0.02 -0.03 -0.28 -0.04 2.10 1.77 2vnjA1 GLY 202 H 0.00 0.42 0.24 -0.55 8.43 8.55 2vnjA1 GLY 202 HA2 0.02 -0.07 0.39 -0.51 4.01 3.83 2vnjA1 GLY 202 HA3 0.03 0.23 0.76 -0.51 4.01 4.52 2vnjA1 ARG 203 H 0.03 0.09 0.11 -0.55 8.46 8.14 2vnjA1 ARG 203 HA 0.04 0.10 0.36 -0.75 4.34 4.09 2vnjA1 ARG 203 HB2 0.05 -0.10 0.08 -0.04 1.90 1.89 2vnjA1 ARG 203 HB3 0.10 -0.09 0.06 -0.04 1.80 1.83 2vnjA1 ARG 203 HG2 0.04 0.03 0.00 -0.04 1.67 1.70 2vnjA1 ARG 203 HG3 0.03 0.05 0.08 -0.04 1.67 1.78 2vnjA1 ARG 203 HD2 0.04 0.04 0.02 -0.04 3.22 3.28 2vnjA1 ARG 203 HD3 0.08 -0.05 0.01 -0.04 3.22 3.22 2vnjA1 ILE 204 H 0.14 0.13 0.08 -0.55 8.25 8.05 2vnjA1 ILE 204 HA 0.11 0.21 0.30 -0.75 4.18 4.03 2vnjA1 ILE 204 HB 0.43 -0.11 0.02 -0.04 1.89 2.20 2vnjA1 ILE 204 HG12 0.17 0.11 -0.10 -0.04 1.49 1.63 2vnjA1 ILE 204 HG13 0.13 -0.06 -0.05 -0.04 1.21 1.19 2vnjA1 ILE 204 HG23 0.11 0.03 -0.22 -0.04 0.93 0.81 2vnjA1 ILE 204 HD13 0.22 0.01 -0.14 -0.04 0.88 0.94 2vnjA1 THR 205 H 0.14 0.01 -0.18 -0.55 8.28 7.70 2vnjA1 THR 205 HA -0.03 0.16 0.31 -0.75 4.39 4.07 2vnjA1 THR 205 HB -0.01 0.12 -0.11 -0.04 4.32 4.28 2vnjA1 THR 205 HG23 -0.05 0.02 -0.16 -0.04 1.22 0.98 2vnjA1 ASP 206 H 0.04 -0.01 -0.21 -0.55 8.40 7.67 2vnjA1 ASP 206 HA 0.01 0.09 0.34 -0.75 4.63 4.31 2vnjA1 ASP 206 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 2vnjA1 ASP 206 HB3 0.02 0.08 -0.01 -0.04 2.70 2.75 2vnjA1 ASN 207 H 0.02 0.57 -0.29 -0.55 8.53 8.28 2vnjA1 ASN 207 HA -0.02 -0.00 0.38 -0.75 4.76 4.36 2vnjA1 ASN 207 HB2 0.05 0.11 -0.06 -0.04 2.88 2.94 2vnjA1 ASN 207 HB3 -0.01 -0.07 -0.04 -0.04 2.79 2.63 2vnjA1 ASN 207 HD21 0.07 0.37 -0.03 -0.04 7.03 7.39 2vnjA1 ASN 207 HD22 0.16 -0.01 -0.31 -0.04 7.74 7.54 2vnjA1 LEU 208 H -0.07 0.42 -0.36 -0.55 8.37 7.80 2vnjA1 LEU 208 HA -0.50 0.05 0.62 -0.75 4.35 3.77 2vnjA1 LEU 208 HB2 -0.11 0.15 0.16 -0.04 1.64 1.79 2vnjA1 LEU 208 HB3 -0.11 0.03 -0.12 -0.04 1.64 1.40 2vnjA1 LEU 208 HG -0.26 -0.03 -0.08 -0.04 1.64 1.23 2vnjA1 LEU 208 HD13 -0.25 -0.02 -0.14 -0.04 0.93 0.48 2vnjA1 LEU 208 HD23 -0.74 0.01 -0.05 -0.04 0.89 0.06 2vnjA1 ALA 209 H -0.01 0.54 0.05 -0.55 8.40 8.43 2vnjA1 ALA 209 HA 0.15 0.11 0.42 -0.75 4.34 4.27 2vnjA1 ALA 209 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 2vnjA1 SER 210 H 0.01 0.58 -0.00 -0.55 8.46 8.50 2vnjA1 SER 210 HA 0.04 0.10 0.48 -0.75 4.49 4.37 2vnjA1 SER 210 HB2 0.03 0.00 0.08 -0.04 3.95 4.01 2vnjA1 SER 210 HB3 0.02 -0.00 0.11 -0.04 3.93 4.01 2vnjA1 GLY 211 H -0.01 0.15 -0.62 -0.55 8.43 7.41 2vnjA1 GLY 211 HA2 0.23 0.08 0.27 -0.51 4.01 4.08 2vnjA1 GLY 211 HA3 0.22 0.21 0.68 -0.51 4.01 4.61 2vnjA1 LYS 212 H -0.04 0.04 -0.22 -0.55 8.42 7.65 2vnjA1 LYS 212 HA 0.01 0.08 0.30 -0.75 4.32 3.95 2vnjA1 LYS 212 HB2 0.01 0.00 0.05 -0.04 1.87 1.90 2vnjA1 LYS 212 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.83 2vnjA1 LYS 212 HG2 0.06 0.01 -0.21 -0.04 1.46 1.29 2vnjA1 LYS 212 HG3 0.05 0.01 0.04 -0.04 1.46 1.52 2vnjA1 LYS 212 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.65 2vnjA1 LYS 212 HD3 0.08 0.03 -0.02 -0.04 1.68 1.72 2vnjA1 LYS 212 HE2 0.09 0.00 0.01 -0.04 2.99 3.04 2vnjA1 LYS 212 HE3 0.08 -0.02 0.01 -0.04 2.99 3.02 2vnjA1 VAL 213 H -0.33 0.54 -0.08 -0.55 8.24 7.82 2vnjA1 VAL 213 HA -0.44 0.06 0.35 -0.75 4.13 3.34 2vnjA1 VAL 213 HB -0.48 -0.06 -0.09 -0.04 2.12 1.46 2vnjA1 VAL 213 HG13 -0.80 0.07 -0.12 -0.04 0.97 0.08 2vnjA1 VAL 213 HG23 -0.85 0.01 -0.17 -0.04 0.95 -0.09 2vnjA1 PHE 214 H -0.56 0.18 -0.29 -0.55 8.34 7.12 2vnjA1 PHE 214 HA -0.00 0.07 0.32 -0.75 4.62 4.25 2vnjA1 PHE 214 HB2 -0.01 0.08 0.05 -0.04 3.15 3.23 2vnjA1 PHE 214 HB3 0.00 0.29 -0.07 -0.04 3.06 3.24 2vnjA1 PHE 214 HD2 0.07 0.07 -0.03 -0.04 7.28 7.34 2vnjA1 PHE 214 HE2 -0.27 0.09 0.01 -0.04 7.38 7.18 2vnjA1 PHE 214 HZ -0.88 0.02 0.05 -0.04 7.32 6.47 2vnjA1 GLU 215 H 0.05 0.30 -0.27 -0.55 8.60 8.14 2vnjA1 GLU 215 HA 0.07 0.08 0.49 -0.75 4.29 4.18 2vnjA1 GLU 215 HB2 0.07 0.03 0.06 -0.04 2.09 2.22 2vnjA1 GLU 215 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 2vnjA1 GLU 215 HG2 0.05 -0.00 0.03 -0.04 2.34 2.38 2vnjA1 GLU 215 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.29 2vnjA1 ASP 216 H -0.01 0.54 0.05 -0.55 8.40 8.43 2vnjA1 ASP 216 HA 0.09 0.01 0.40 -0.75 4.63 4.38 2vnjA1 ASP 216 HB2 -0.05 0.03 0.10 -0.04 2.71 2.74 2vnjA1 ASP 216 HB3 0.08 -0.01 -0.01 -0.04 2.70 2.72 2vnjA1 LEU 217 H -0.05 0.38 -0.41 -0.55 8.37 7.73 2vnjA1 LEU 217 HA 0.00 0.14 0.65 -0.75 4.35 4.39 2vnjA1 LEU 217 HB2 -0.07 0.09 -0.02 -0.04 1.64 1.60 2vnjA1 LEU 217 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.51 2vnjA1 LEU 217 HG -0.34 -0.04 -0.10 -0.04 1.64 1.12 2vnjA1 LEU 217 HD13 -0.23 -0.02 -0.16 -0.04 0.93 0.48 2vnjA1 LEU 217 HD23 0.03 0.01 -0.16 -0.04 0.89 0.74 2vnjA1 GLY 218 H 0.03 0.23 -0.47 -0.55 8.43 7.68 2vnjA1 GLY 218 HA2 0.04 -0.02 0.33 -0.51 4.01 3.84 2vnjA1 GLY 218 HA3 0.02 -0.02 0.34 -0.51 4.01 3.84 2vnjA1 ILE 219 H 0.08 0.62 0.07 -0.55 8.25 8.46 2vnjA1 ILE 219 HA 0.02 0.14 0.83 -0.75 4.18 4.41 2vnjA1 ILE 219 HB 0.03 -0.05 0.02 -0.04 1.89 1.84 2vnjA1 ILE 219 HG12 0.09 -0.03 -0.16 -0.04 1.49 1.35 2vnjA1 ILE 219 HG13 0.27 0.04 -0.27 -0.04 1.21 1.21 2vnjA1 ILE 219 HG23 -0.04 0.07 -0.28 -0.04 0.93 0.64 2vnjA1 ILE 219 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2vnjA1 ALA 220 H 0.00 0.09 0.09 -0.55 8.40 8.04 2vnjA1 ALA 220 HA -0.06 0.06 0.41 -0.75 4.34 3.99 2vnjA1 ALA 220 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.40 2vnjA1 PRO 221 HA -2.17 0.01 0.44 -0.51 4.44 2.20 2vnjA1 PRO 221 HB2 -0.29 0.07 -0.01 -0.04 2.28 2.01 2vnjA1 PRO 221 HB3 -0.61 0.01 0.13 -0.04 2.02 1.51 2vnjA1 PRO 221 HG2 -0.13 0.01 0.07 -0.04 2.03 1.94 2vnjA1 PRO 221 HG3 -0.29 0.04 0.08 -0.04 2.03 1.82 2vnjA1 PRO 221 HD2 -0.15 0.07 0.16 -0.04 3.68 3.73 2vnjA1 PRO 221 HD3 -0.13 0.12 0.20 -0.04 3.65 3.80 2vnjA1 MET 222 H -1.25 0.05 0.13 -0.55 8.47 6.85 2vnjA1 MET 222 HA -0.19 0.03 0.39 -0.75 4.52 4.00 2vnjA1 MET 222 HB2 -0.78 -0.05 0.12 -0.04 2.15 1.40 2vnjA1 MET 222 HB3 -0.68 0.04 0.03 -0.04 2.03 1.38 2vnjA1 MET 222 HG2 -0.29 0.06 -0.13 -0.04 2.63 2.22 2vnjA1 MET 222 HG3 -0.57 0.00 -0.04 -0.04 2.56 1.91 2vnjA1 MET 222 HE3 -1.88 -0.01 -0.12 -0.04 2.10 0.05 2vnjA1 ASN 223 H -0.03 0.15 0.21 -0.55 8.53 8.32 2vnjA1 ASN 223 HA 0.01 0.36 0.79 -0.75 4.76 5.17 2vnjA1 ASN 223 HB2 0.00 0.02 0.13 -0.04 2.88 2.99 2vnjA1 ASN 223 HB3 -0.03 0.14 -0.18 -0.04 2.79 2.68 2vnjA1 ASN 223 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 2vnjA1 ASN 223 HD22 -0.01 0.18 -0.02 -0.04 7.74 7.85 2vnjA1 PRO 224 HA 0.05 0.10 0.40 -0.51 4.44 4.49 2vnjA1 PRO 224 HB2 0.03 -0.06 0.07 -0.04 2.28 2.28 2vnjA1 PRO 224 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 2vnjA1 PRO 224 HG2 0.03 -0.00 0.13 -0.04 2.03 2.15 2vnjA1 PRO 224 HG3 0.05 -0.03 -0.24 -0.04 2.03 1.77 2vnjA1 PRO 224 HD2 0.03 0.00 0.24 -0.04 3.68 3.90 2vnjA1 PRO 224 HD3 0.04 0.47 0.31 -0.04 3.65 4.43 2vnjA1 GLU 225 H 0.03 0.05 -0.16 -0.55 8.60 7.97 2vnjA1 GLU 225 HA 0.03 0.13 0.47 -0.75 4.29 4.17 2vnjA1 GLU 225 HB2 0.02 -0.00 0.08 -0.04 2.09 2.14 2vnjA1 GLU 225 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 2vnjA1 GLU 225 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 2vnjA1 GLU 225 HG3 0.03 0.07 -0.54 -0.04 2.34 1.86 2vnjA1 THR 226 H 0.05 0.07 -0.12 -0.55 8.28 7.74 2vnjA1 THR 226 HA 0.08 0.31 1.24 -0.75 4.39 5.26 2vnjA1 THR 226 HB 0.07 -0.09 0.12 -0.04 4.32 4.39 2vnjA1 THR 226 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 2vnjA1 ASP 227 H 0.09 0.50 0.16 -0.55 8.40 8.60 2vnjA1 ASP 227 HA 0.22 0.31 1.21 -0.75 4.63 5.61 2vnjA1 ASP 227 HB2 0.05 0.03 0.09 -0.04 2.71 2.84 2vnjA1 ASP 227 HB3 0.18 -0.01 -0.06 -0.04 2.70 2.78 2vnjA1 ARG 228 H 0.21 0.72 0.50 -0.55 8.46 9.33 2vnjA1 ARG 228 HA 0.15 0.37 1.02 -0.75 4.34 5.12 2vnjA1 ARG 228 HB2 0.02 -0.11 0.08 -0.04 1.90 1.85 2vnjA1 ARG 228 HB3 0.15 0.00 0.06 -0.04 1.80 1.97 2vnjA1 ARG 228 HG2 0.27 -0.13 -0.37 -0.04 1.67 1.40 2vnjA1 ARG 228 HG3 0.37 0.14 -0.18 -0.04 1.67 1.95 2vnjA1 ARG 228 HD2 0.15 0.02 0.11 -0.04 3.22 3.45 2vnjA1 ARG 228 HD3 0.14 0.13 0.03 -0.04 3.22 3.48 2vnjA1 ALA 229 H 0.17 0.60 0.44 -0.55 8.40 9.06 2vnjA1 ALA 229 HA 0.16 0.22 1.12 -0.75 4.34 5.09 2vnjA1 ALA 229 HB3 0.00 -0.03 -0.08 -0.04 1.41 1.26 2vnjA1 MET 230 H 0.22 0.81 0.42 -0.55 8.47 9.37 2vnjA1 MET 230 HA 0.25 0.14 0.93 -0.75 4.52 5.09 2vnjA1 MET 230 HB2 0.54 -0.01 0.13 -0.04 2.15 2.76 2vnjA1 MET 230 HB3 0.46 -0.04 -0.06 -0.04 2.03 2.35 2vnjA1 MET 230 HG2 0.25 0.05 -0.18 -0.04 2.63 2.71 2vnjA1 MET 230 HG3 0.33 0.04 -0.28 -0.04 2.56 2.61 2vnjA1 MET 230 HE3 0.22 0.02 -0.44 -0.04 2.10 1.86 2vnjA1 VAL 231 H 0.22 0.68 0.37 -0.55 8.24 8.95 2vnjA1 VAL 231 HA 0.23 0.25 1.05 -0.75 4.13 4.91 2vnjA1 VAL 231 HB 0.06 -0.08 0.17 -0.04 2.12 2.23 2vnjA1 VAL 231 HG13 -0.11 -0.03 -0.10 -0.04 0.97 0.70 2vnjA1 VAL 231 HG23 -0.09 0.03 -0.19 -0.04 0.95 0.66 2vnjA1 CYS 232 H 0.45 0.66 0.28 -0.55 8.50 9.34 2vnjA1 CYS 232 HA 0.16 0.27 0.89 -0.75 4.58 5.14 2vnjA1 CYS 232 HB2 0.08 0.04 -0.23 -0.04 2.97 2.82 2vnjA1 CYS 232 HB3 0.23 0.09 0.16 -0.04 2.97 3.41 2vnjA1 GLY 233 H 0.19 0.34 0.23 -0.55 8.43 8.65 2vnjA1 GLY 233 HA2 0.03 0.14 0.61 -0.51 4.01 4.27 2vnjA1 GLY 233 HA3 0.03 -0.02 0.45 -0.51 4.01 3.96 2vnjA1 SER 234 H 0.00 0.10 0.18 -0.55 8.46 8.20 2vnjA1 SER 234 HA -0.81 0.20 0.55 -0.75 4.49 3.68 2vnjA1 SER 234 HB2 -0.10 0.18 0.21 -0.04 3.95 4.19 2vnjA1 SER 234 HB3 0.12 0.09 0.16 -0.04 3.93 4.26 2vnjA1 LEU 235 H -0.23 0.30 0.27 -0.55 8.37 8.16 2vnjA1 LEU 235 HA -0.06 0.11 0.44 -0.75 4.35 4.08 2vnjA1 LEU 235 HB2 -0.09 0.06 0.23 -0.04 1.64 1.80 2vnjA1 LEU 235 HB3 -0.05 0.01 0.22 -0.04 1.64 1.78 2vnjA1 LEU 235 HG -0.02 -0.01 -0.22 -0.04 1.64 1.35 2vnjA1 LEU 235 HD13 -0.03 0.00 0.05 -0.04 0.93 0.92 2vnjA1 LEU 235 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 2vnjA1 ALA 236 H 0.00 0.15 -0.04 -0.55 8.40 7.97 2vnjA1 ALA 236 HA 0.01 0.13 0.39 -0.75 4.34 4.12 2vnjA1 ALA 236 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 2vnjA1 PHE 237 H 0.17 0.03 -0.36 -0.55 8.34 7.64 2vnjA1 PHE 237 HA -0.00 0.04 0.40 -0.75 4.62 4.30 2vnjA1 PHE 237 HB2 0.02 -0.03 0.08 -0.04 3.15 3.18 2vnjA1 PHE 237 HB3 -0.02 0.09 0.09 -0.04 3.06 3.18 2vnjA1 PHE 237 HD2 0.01 -0.05 -0.09 -0.04 7.28 7.11 2vnjA1 PHE 237 HE2 0.05 -0.01 -0.20 -0.04 7.38 7.17 2vnjA1 PHE 237 HZ 0.06 0.09 -0.36 -0.04 7.32 7.07 2vnjA1 ASN 238 H 0.06 0.61 -0.16 -0.55 8.53 8.49 2vnjA1 ASN 238 HA -0.31 0.01 0.30 -0.75 4.76 4.00 2vnjA1 ASN 238 HB2 -0.03 0.13 0.12 -0.04 2.88 3.06 2vnjA1 ASN 238 HB3 -0.03 0.00 -0.08 -0.04 2.79 2.64 2vnjA1 ASN 238 HD21 0.00 0.08 -0.36 -0.04 7.03 6.71 2vnjA1 ASN 238 HD22 -0.02 -0.02 -0.17 -0.04 7.74 7.50 2vnjA1 VAL 239 H -0.06 0.49 -0.21 -0.55 8.24 7.92 2vnjA1 VAL 239 HA -0.05 0.08 0.45 -0.75 4.13 3.85 2vnjA1 VAL 239 HB -0.02 -0.00 0.04 -0.04 2.12 2.09 2vnjA1 VAL 239 HG13 -0.02 0.06 0.02 -0.04 0.97 0.99 2vnjA1 VAL 239 HG23 -0.02 0.03 0.06 -0.04 0.95 0.98 2vnjA1 ASP 240 H -0.10 0.41 -0.13 -0.55 8.40 8.03 2vnjA1 ASP 240 HA -0.07 0.09 0.51 -0.75 4.63 4.40 2vnjA1 ASP 240 HB2 -0.07 0.03 0.16 -0.04 2.71 2.79 2vnjA1 ASP 240 HB3 -0.05 -0.07 0.00 -0.04 2.70 2.55 2vnjA1 VAL 241 H -0.36 0.61 -0.10 -0.55 8.24 7.84 2vnjA1 VAL 241 HA -0.24 0.00 0.37 -0.75 4.13 3.51 2vnjA1 VAL 241 HB -0.52 0.10 0.03 -0.04 2.12 1.68 2vnjA1 VAL 241 HG13 -0.31 0.01 -0.18 -0.04 0.97 0.44 2vnjA1 VAL 241 HG23 -0.97 0.03 -0.06 -0.04 0.95 -0.10 2vnjA1 MET 242 H -0.22 0.39 -0.35 -0.55 8.47 7.74 2vnjA1 MET 242 HA -0.54 0.03 0.30 -0.75 4.52 3.57 2vnjA1 MET 242 HB2 -0.06 0.12 0.13 -0.04 2.15 2.30 2vnjA1 MET 242 HB3 0.06 -0.02 -0.04 -0.04 2.03 1.99 2vnjA1 MET 242 HG2 -0.04 -0.06 -0.05 -0.04 2.63 2.44 2vnjA1 MET 242 HG3 -0.11 0.55 0.13 -0.04 2.56 3.09 2vnjA1 MET 242 HE3 -0.01 -0.03 -0.22 -0.04 2.10 1.80 2vnjA1 LYS 243 H -0.10 0.39 -0.17 -0.55 8.42 7.99 2vnjA1 LYS 243 HA -0.03 0.05 0.41 -0.75 4.32 3.99 2vnjA1 LYS 243 HB2 -0.06 0.06 0.12 -0.04 1.87 1.95 2vnjA1 LYS 243 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.73 2vnjA1 LYS 243 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 2vnjA1 LYS 243 HG3 -0.05 0.35 0.18 -0.04 1.46 1.91 2vnjA1 LYS 243 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 2vnjA1 LYS 243 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 2vnjA1 LYS 243 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2vnjA1 LYS 243 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2vnjA1 VAL 244 H -0.11 0.40 -0.23 -0.55 8.24 7.75 2vnjA1 VAL 244 HA -0.05 0.04 0.33 -0.75 4.13 3.69 2vnjA1 VAL 244 HB -0.11 0.07 0.10 -0.04 2.12 2.15 2vnjA1 VAL 244 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.81 2vnjA1 VAL 244 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93 2vnjA1 LEU 245 H -0.20 0.62 -0.18 -0.55 8.37 8.07 2vnjA1 LEU 245 HA -0.06 0.03 0.32 -0.75 4.35 3.88 2vnjA1 LEU 245 HB2 -0.61 0.09 0.06 -0.04 1.64 1.14 2vnjA1 LEU 245 HB3 -0.32 -0.04 -0.13 -0.04 1.64 1.12 2vnjA1 LEU 245 HG -0.39 0.21 -0.06 -0.04 1.64 1.36 2vnjA1 LEU 245 HD13 -0.73 -0.03 -0.20 -0.04 0.93 -0.07 2vnjA1 LEU 245 HD23 -0.32 -0.01 -0.14 -0.04 0.89 0.38 2vnjA1 GLU 246 H -0.06 0.63 -0.15 -0.55 8.60 8.47 2vnjA1 GLU 246 HA 0.10 0.30 0.45 -0.75 4.29 4.39 2vnjA1 GLU 246 HB2 0.01 0.05 0.17 -0.04 2.09 2.27 2vnjA1 GLU 246 HB3 0.05 -0.07 0.08 -0.04 1.99 2.00 2vnjA1 GLU 246 HG2 0.27 0.08 0.08 -0.04 2.34 2.72 2vnjA1 GLU 246 HG3 0.12 0.32 0.08 -0.04 2.34 2.82 2vnjA1 SER 247 H -0.05 0.46 -0.35 -0.55 8.46 7.98 2vnjA1 SER 247 HA -0.11 -0.02 0.39 -0.75 4.49 4.00 2vnjA1 SER 247 HB2 -0.21 -0.10 0.12 -0.04 3.95 3.72 2vnjA1 SER 247 HB3 -0.12 0.01 0.11 -0.04 3.93 3.89 2vnjA1 TYR 248 H 0.06 0.44 -0.62 -0.55 8.29 7.62 2vnjA1 TYR 248 HA -0.04 0.17 0.88 -0.75 4.56 4.81 2vnjA1 TYR 248 HB2 -0.09 0.06 0.05 -0.04 3.06 3.04 2vnjA1 TYR 248 HB3 -0.08 0.06 0.05 -0.04 2.98 2.96 2vnjA1 TYR 248 HD2 -0.10 0.16 0.01 -0.04 7.15 7.19 2vnjA1 TYR 248 HE2 -0.03 -0.07 -0.09 -0.04 6.85 6.62 2vnjA1 GLY 249 H 0.02 0.57 -0.29 -0.55 8.43 8.19 2vnjA1 GLY 249 HA2 0.03 0.01 0.33 -0.51 4.01 3.86 2vnjA1 GLY 249 HA3 0.04 0.04 0.55 -0.51 4.01 4.13 2vnjA1 LEU 250 H 0.10 0.32 -0.23 -0.55 8.37 8.01 2vnjA1 LEU 250 HA 0.10 0.12 0.62 -0.75 4.35 4.44 2vnjA1 LEU 250 HB2 0.13 0.04 -0.20 -0.04 1.64 1.57 2vnjA1 LEU 250 HB3 0.38 -0.08 -0.19 -0.04 1.64 1.70 2vnjA1 LEU 250 HG 0.09 0.13 -0.06 -0.04 1.64 1.76 2vnjA1 LEU 250 HD13 0.03 -0.01 -0.36 -0.04 0.93 0.55 2vnjA1 LEU 250 HD23 0.01 -0.03 -0.22 -0.04 0.89 0.61 2vnjA1 ARG 251 H 0.06 0.16 0.22 -0.55 8.46 8.35 2vnjA1 ARG 251 HA 0.03 0.17 0.96 -0.75 4.34 4.75 2vnjA1 ARG 251 HB2 -0.07 -0.04 0.08 -0.04 1.90 1.83 2vnjA1 ARG 251 HB3 -0.08 0.05 0.06 -0.04 1.80 1.79 2vnjA1 ARG 251 HG2 0.01 -0.00 -0.08 -0.04 1.67 1.55 2vnjA1 ARG 251 HG3 0.02 0.08 -0.26 -0.04 1.67 1.48 2vnjA1 ARG 251 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2vnjA1 ARG 251 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 2vnjA1 GLU 252 H -0.47 0.11 0.14 -0.55 8.60 7.83 2vnjA1 GLU 252 HA -1.74 0.09 0.51 -0.75 4.29 2.40 2vnjA1 GLU 252 HB2 -0.64 -0.07 0.08 -0.04 2.09 1.42 2vnjA1 GLU 252 HB3 -0.29 -0.02 0.17 -0.04 1.99 1.81 2vnjA1 GLU 252 HG2 -0.17 0.19 -0.12 -0.04 2.34 2.19 2vnjA1 GLU 252 HG3 -0.26 0.04 0.07 -0.04 2.34 2.14 2vnjA1 GLY 253 H -0.30 0.70 0.40 -0.55 8.43 8.68 2vnjA1 GLY 253 HA2 -0.11 0.21 0.77 -0.51 4.01 4.37 2vnjA1 GLY 253 HA3 -0.08 -0.14 0.56 -0.51 4.01 3.84 2vnjA1 ALA 254 H -0.02 0.36 0.18 -0.55 8.40 8.37 2vnjA1 ALA 254 HA -0.00 -0.04 0.42 -0.75 4.34 3.97 2vnjA1 ALA 254 HB3 -0.01 0.04 0.10 -0.04 1.41 1.49 2vnjA1 ASN 255 H 0.01 0.10 0.14 -0.55 8.53 8.24 2vnjA1 ASN 255 HA 0.02 0.15 0.37 -0.75 4.76 4.54 2vnjA1 ASN 255 HB2 0.02 -0.03 0.12 -0.04 2.88 2.96 2vnjA1 ASN 255 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 2vnjA1 ASN 255 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.90 2vnjA1 ASN 255 HD22 0.02 0.15 0.16 -0.04 7.74 8.02 2vnjA1 SER 256 H 0.00 -0.09 -0.30 -0.55 8.46 7.53 2vnjA1 SER 256 HA 0.00 0.13 0.51 -0.75 4.49 4.38 2vnjA1 SER 256 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 2vnjA1 SER 256 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88 2vnjA1 GLU 257 H -0.00 -0.06 -0.28 -0.55 8.60 7.71 2vnjA1 GLU 257 HA -0.00 0.22 0.78 -0.75 4.29 4.54 2vnjA1 GLU 257 HB2 -0.01 -0.13 -0.05 -0.04 2.09 1.87 2vnjA1 GLU 257 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 2vnjA1 GLU 257 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 2vnjA1 GLU 257 HG3 -0.01 -0.07 -0.02 -0.04 2.34 2.19 2vnjA1 PRO 258 HA 0.01 0.04 0.46 -0.51 4.44 4.44 2vnjA1 PRO 258 HB2 0.02 -0.04 -0.08 -0.04 2.28 2.13 2vnjA1 PRO 258 HB3 0.03 0.04 -0.45 -0.04 2.02 1.59 2vnjA1 PRO 258 HG2 0.02 0.00 -0.03 -0.04 2.03 1.98 2vnjA1 PRO 258 HG3 0.02 0.15 -0.09 -0.04 2.03 2.07 2vnjA1 PRO 258 HD2 0.01 0.02 0.11 -0.04 3.68 3.77 2vnjA1 PRO 258 HD3 0.01 0.30 -0.41 -0.04 3.65 3.50 2vnjA1 ARG 259 H -0.01 0.11 0.24 -0.55 8.46 8.26 2vnjA1 ARG 259 HA -0.00 0.23 0.82 -0.75 4.34 4.64 2vnjA1 ARG 259 HB2 -0.12 -0.05 -0.04 -0.04 1.90 1.65 2vnjA1 ARG 259 HB3 -0.07 -0.13 0.19 -0.04 1.80 1.76 2vnjA1 ARG 259 HG2 -0.03 0.15 -0.17 -0.04 1.67 1.58 2vnjA1 ARG 259 HG3 -0.05 0.09 -0.22 -0.04 1.67 1.45 2vnjA1 ARG 259 HD2 -0.10 0.27 -0.10 -0.04 3.22 3.25 2vnjA1 ARG 259 HD3 -0.05 -0.08 -0.03 -0.04 3.22 3.01 2vnjA1 GLU 260 H -0.04 0.28 0.30 -0.55 8.60 8.60 2vnjA1 GLU 260 HA 0.10 0.28 0.87 -0.75 4.29 4.79 2vnjA1 GLU 260 HB2 0.12 -0.21 0.25 -0.04 2.09 2.21 2vnjA1 GLU 260 HB3 0.14 0.08 0.16 -0.04 1.99 2.33 2vnjA1 GLU 260 HG2 0.08 -0.01 0.17 -0.04 2.34 2.53 2vnjA1 GLU 260 HG3 0.07 0.22 0.09 -0.04 2.34 2.67 2vnjA1 PHE 261 H -0.16 0.29 0.24 -0.55 8.34 8.16 2vnjA1 PHE 261 HA 0.06 0.36 0.85 -0.75 4.62 5.14 2vnjA1 PHE 261 HB2 0.02 0.05 0.06 -0.04 3.15 3.24 2vnjA1 PHE 261 HB3 0.01 0.02 -0.30 -0.04 3.06 2.74 2vnjA1 PHE 261 HD2 0.00 0.02 -0.50 -0.04 7.28 6.76 2vnjA1 PHE 261 HE2 -0.01 0.09 -0.28 -0.04 7.38 7.15 2vnjA1 PHE 261 HZ -0.02 0.00 -0.06 -0.04 7.32 7.20 2vnjA1 VAL 262 H 0.31 0.58 0.38 -0.55 8.24 8.96 2vnjA1 VAL 262 HA 0.12 0.09 0.82 -0.75 4.13 4.40 2vnjA1 VAL 262 HB 0.11 -0.05 -0.02 -0.04 2.12 2.12 2vnjA1 VAL 262 HG13 0.07 0.02 -0.20 -0.04 0.97 0.81 2vnjA1 VAL 262 HG23 0.17 0.02 -0.03 -0.04 0.95 1.08 2vnjA1 VAL 263 H 0.13 0.22 0.19 -0.55 8.24 8.23 2vnjA1 VAL 263 HA 0.14 0.29 1.10 -0.75 4.13 4.90 2vnjA1 VAL 263 HB 0.07 -0.05 0.03 -0.04 2.12 2.13 2vnjA1 VAL 263 HG13 0.20 0.02 -0.25 -0.04 0.97 0.90 2vnjA1 VAL 263 HG23 0.08 -0.01 -0.16 -0.04 0.95 0.82 2vnjA1 GLU 264 H 0.08 0.52 0.26 -0.55 8.60 8.92 2vnjA1 GLU 264 HA 0.03 0.03 0.66 -0.75 4.29 4.26 2vnjA1 GLU 264 HB2 0.07 -0.03 -0.18 -0.04 2.09 1.91 2vnjA1 GLU 264 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 2vnjA1 GLU 264 HG2 -0.06 0.18 -0.08 -0.04 2.34 2.33 2vnjA1 GLU 264 HG3 0.07 -0.06 0.13 -0.04 2.34 2.43 2vnjA1 LYS 265 H -0.05 0.12 0.13 -0.55 8.42 8.07 2vnjA1 LYS 265 HA -0.10 0.12 0.60 -0.75 4.32 4.20 2vnjA1 LYS 265 HB2 -0.11 -0.00 0.11 -0.04 1.87 1.82 2vnjA1 LYS 265 HB3 -0.20 0.14 0.05 -0.04 1.79 1.75 2vnjA1 LYS 265 HG2 -0.11 -0.05 0.06 -0.04 1.46 1.33 2vnjA1 LYS 265 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.42 2vnjA1 LYS 265 HD2 -0.11 0.04 0.06 -0.04 1.69 1.64 2vnjA1 LYS 265 HD3 -0.08 -0.06 0.10 -0.04 1.68 1.60 2vnjA1 LYS 265 HE2 -0.05 0.01 0.03 -0.04 2.99 2.94 2vnjA1 LYS 265 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 2vnjA1 ALA 266 H -0.18 0.58 0.30 -0.55 8.40 8.56 2vnjA1 ALA 266 HA -0.06 0.15 0.47 -0.75 4.34 4.14 2vnjA1 ALA 266 HB3 0.06 -0.04 -0.08 -0.04 1.41 1.30 2vnjA1 PHE 267 H -0.42 0.20 -0.07 -0.55 8.34 7.49 2vnjA1 PHE 267 HA -0.12 0.14 0.34 -0.75 4.62 4.22 2vnjA1 PHE 267 HB2 -0.08 0.03 0.09 -0.04 3.15 3.15 2vnjA1 PHE 267 HB3 -0.11 0.16 -0.05 -0.04 3.06 3.03 2vnjA1 PHE 267 HD2 -0.05 0.08 -0.49 -0.04 7.28 6.78 2vnjA1 PHE 267 HE2 -0.02 0.05 -0.26 -0.04 7.38 7.10 2vnjA1 PHE 267 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 2vnjA1 VAL 268 H 0.13 0.22 0.17 -0.55 8.24 8.21 2vnjA1 VAL 268 HA -0.06 0.12 0.97 -0.75 4.13 4.41 2vnjA1 VAL 268 HB 0.02 0.02 0.12 -0.04 2.12 2.23 2vnjA1 VAL 268 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 2vnjA1 VAL 268 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 2vnjA1 GLY 269 H 0.03 0.13 0.21 -0.55 8.43 8.25 2vnjA1 GLY 269 HA2 0.06 0.04 0.33 -0.51 4.01 3.93 2vnjA1 GLY 269 HA3 0.11 0.22 0.95 -0.51 4.01 4.78 2vnjA1 GLU 270 H 0.07 0.12 0.12 -0.55 8.60 8.36 2vnjA1 GLU 270 HA 0.08 0.07 0.46 -0.75 4.29 4.15 2vnjA1 GLU 270 HB2 0.03 -0.01 0.20 -0.04 2.09 2.28 2vnjA1 GLU 270 HB3 0.04 0.01 0.11 -0.04 1.99 2.10 2vnjA1 GLU 270 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2vnjA1 GLU 270 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 2vnjA1 GLY 271 H 0.02 0.07 -0.01 -0.55 8.43 7.96 2vnjA1 GLY 271 HA2 0.12 0.19 0.75 -0.51 4.01 4.56 2vnjA1 GLY 271 HA3 0.03 -0.06 0.35 -0.51 4.01 3.82 2vnjA1 ILE 272 H -0.04 0.08 0.05 -0.55 8.25 7.79 2vnjA1 ILE 272 HA -0.07 0.09 0.21 -0.75 4.18 3.66 2vnjA1 ILE 272 HB -0.21 0.35 0.42 -0.04 1.89 2.40 2vnjA1 ILE 272 HG12 -0.07 -0.20 -0.46 -0.04 1.49 0.72 2vnjA1 ILE 272 HG13 -0.08 0.06 -0.07 -0.04 1.21 1.08 2vnjA1 ILE 272 HG23 -0.09 0.00 0.07 -0.04 0.93 0.86 2vnjA1 ILE 272 HD13 -0.04 0.02 0.01 -0.04 0.88 0.82