============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 1 0.900 14.131 23.785 15.345 -99.200 -91.000 HIS 2 0.900 16.221 17.096 18.926 -99.200 -91.000 HIS 3 0.900 8.133 16.746 16.289 -99.200 -91.000 HIS 4 0.900 10.410 19.648 24.013 -99.200 -91.000 HIS 5 0.900 6.153 13.155 20.915 -99.200 -91.000 HIS 6 0.900 1.666 16.790 29.344 -99.200 -91.000 TRP 10 1.040 -6.266 8.594 43.105 -99.200 -91.000 TRP6 10 1.020 -6.904 10.073 44.827 -99.200 -91.000 PHE 14 1.000 -3.251 6.910 39.155 -99.200 -91.000 HIS 15 0.900 -10.073 9.505 31.765 -99.200 -91.000 HIS 22 0.900 -9.016 7.172 20.382 -99.200 -91.000 PHE 68 1.000 0.051 -10.784 13.734 -99.200 -91.000 TYR 74 0.840 4.868 -11.315 32.080 -99.200 -91.000 HIS 80 0.900 9.257 -3.671 45.226 -99.200 -91.000 PHE 84 1.000 8.736 -7.354 32.155 -99.200 -91.000 HIS 88 0.900 9.350 -17.084 22.737 -99.200 -91.000 TYR 91 0.840 5.994 -11.431 16.253 -99.200 -91.000 PHE 93 1.000 2.042 -14.239 11.365 -99.200 -91.000 PHE 95 1.000 -0.536 -15.531 6.141 -99.200 -91.000 TYR 115 0.840 10.082 -1.321 11.114 -99.200 -91.000 TYR 130 0.840 12.055 -12.617 16.547 -99.200 -91.000 TYR 134 0.840 3.855 -19.656 9.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vlaA1 HIS -5 HA -0.09 -0.06 0.17 -0.75 4.63 3.90 1vlaA1 HIS -5 HB2 -0.16 -0.02 0.10 -0.04 3.26 3.15 1vlaA1 HIS -5 HB3 -0.13 0.02 0.04 -0.04 3.20 3.08 1vlaA1 HIS -5 HD2 -0.07 -0.00 0.02 -0.04 6.97 6.87 1vlaA1 HIS -5 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 1vlaA1 HIS -4 H 0.05 0.05 0.08 -0.55 8.41 8.03 1vlaA1 HIS -4 HA -0.11 0.03 0.28 -0.75 4.63 4.08 1vlaA1 HIS -4 HB2 0.08 -0.02 -0.01 -0.04 3.26 3.27 1vlaA1 HIS -4 HB3 0.03 0.02 0.07 -0.04 3.20 3.28 1vlaA1 HIS -4 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 1vlaA1 HIS -4 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.66 1vlaA1 HIS -3 H 0.10 0.09 0.17 -0.55 8.41 8.22 1vlaA1 HIS -3 HA -0.02 0.12 0.56 -0.75 4.63 4.54 1vlaA1 HIS -3 HB2 -0.04 -0.03 0.11 -0.04 3.26 3.26 1vlaA1 HIS -3 HB3 -0.39 0.04 -0.06 -0.04 3.20 2.74 1vlaA1 HIS -3 HD2 0.06 -0.03 0.04 -0.04 6.97 6.99 1vlaA1 HIS -3 HE1 -0.00 -0.03 -0.00 -0.04 7.75 7.67 1vlaA1 HIS -2 H 0.08 0.19 0.19 -0.55 8.41 8.32 1vlaA1 HIS -2 HA -0.03 0.11 0.77 -0.75 4.63 4.73 1vlaA1 HIS -2 HB2 -0.01 -0.03 0.14 -0.04 3.26 3.33 1vlaA1 HIS -2 HB3 0.02 0.02 -0.02 -0.04 3.20 3.17 1vlaA1 HIS -2 HD2 0.02 0.03 -0.61 -0.04 6.97 6.36 1vlaA1 HIS -2 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 1vlaA1 HIS -1 H 0.12 0.23 0.15 -0.55 8.41 8.37 1vlaA1 HIS -1 HA 0.11 0.18 0.92 -0.75 4.63 5.08 1vlaA1 HIS -1 HB2 0.04 0.00 0.05 -0.04 3.26 3.31 1vlaA1 HIS -1 HB3 0.04 0.02 0.05 -0.04 3.20 3.27 1vlaA1 HIS -1 HD2 0.07 0.04 -0.04 -0.04 6.97 6.99 1vlaA1 HIS -1 HE1 -0.05 -0.00 -0.06 -0.04 7.75 7.59 1vlaA1 HIS 0 H 0.22 0.26 0.09 -0.55 8.41 8.43 1vlaA1 HIS 0 HA 0.06 0.23 0.74 -0.75 4.63 4.91 1vlaA1 HIS 0 HB2 0.06 0.00 -0.17 -0.04 3.26 3.11 1vlaA1 HIS 0 HB3 0.05 0.00 0.04 -0.04 3.20 3.25 1vlaA1 HIS 0 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 1vlaA1 HIS 0 HE1 0.03 0.00 -0.04 -0.04 7.75 7.70 1vlaA1 GLN 2 HA -0.05 -0.09 0.26 -0.75 4.36 3.73 1vlaA1 GLN 2 HB2 0.09 -0.01 0.04 -0.04 2.15 2.24 1vlaA1 GLN 2 HB3 0.15 -0.04 0.07 -0.04 2.02 2.16 1vlaA1 GLN 2 HG2 0.12 0.02 0.04 -0.04 2.40 2.54 1vlaA1 GLN 2 HG3 0.09 -0.00 -0.14 -0.04 2.39 2.30 1vlaA1 GLN 2 HE21 0.09 -0.01 -0.03 -0.04 6.97 6.98 1vlaA1 GLN 2 HE22 0.10 0.01 -0.07 -0.04 7.69 7.69 1vlaA1 ALA 3 H 0.06 0.16 0.12 -0.55 8.40 8.19 1vlaA1 ALA 3 HA 0.09 0.26 0.79 -0.75 4.34 4.73 1vlaA1 ALA 3 HB3 0.08 -0.01 -0.05 -0.04 1.41 1.40 1vlaA1 ARG 4 H 0.18 0.78 0.28 -0.55 8.46 9.15 1vlaA1 ARG 4 HA 0.21 0.08 0.85 -0.75 4.34 4.73 1vlaA1 ARG 4 HB2 0.12 -0.02 -0.04 -0.04 1.90 1.92 1vlaA1 ARG 4 HB3 0.14 0.12 0.16 -0.04 1.80 2.18 1vlaA1 ARG 4 HG2 0.04 0.01 -0.32 -0.04 1.67 1.35 1vlaA1 ARG 4 HG3 0.08 0.01 -0.03 -0.04 1.67 1.68 1vlaA1 ARG 4 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.16 1vlaA1 ARG 4 HD3 0.08 -0.01 -0.04 -0.04 3.22 3.21 1vlaA1 TRP 5 H 0.22 0.14 0.18 -0.55 7.97 7.96 1vlaA1 TRP 5 HA -0.99 0.12 0.66 -0.75 4.62 3.66 1vlaA1 TRP 5 HB2 -0.64 0.04 0.14 -0.04 3.23 2.73 1vlaA1 TRP 5 HB3 -0.20 -0.01 0.17 -0.04 3.23 3.14 1vlaA1 TRP 5 HD1 -0.73 0.11 0.19 -0.04 7.22 6.74 1vlaA1 TRP 5 HE1 -0.12 0.54 -0.26 -0.04 10.20 10.32 1vlaA1 TRP 5 HE3 -0.07 0.01 -0.03 -0.04 7.59 7.45 1vlaA1 TRP 5 HZ2 -0.05 -0.01 0.00 -0.04 7.44 7.35 1vlaA1 TRP 5 HZ3 -0.03 -0.00 -0.03 -0.04 7.13 7.02 1vlaA1 TRP 5 HH2 -0.03 -0.00 -0.01 -0.04 7.19 7.10 1vlaA1 ILE 6 H -0.56 0.28 0.06 -0.55 8.25 7.49 1vlaA1 ILE 6 HA -0.50 0.19 0.84 -0.75 4.18 3.96 1vlaA1 ILE 6 HB -0.24 -0.04 0.15 -0.04 1.89 1.72 1vlaA1 ILE 6 HG12 -0.12 0.08 -0.01 -0.04 1.49 1.40 1vlaA1 ILE 6 HG13 -0.23 0.06 -0.09 -0.04 1.21 0.91 1vlaA1 ILE 6 HG23 -0.09 0.03 -0.21 -0.04 0.93 0.61 1vlaA1 ILE 6 HD13 -0.10 -0.02 -0.04 -0.04 0.88 0.69 1vlaA1 GLY 7 H -2.30 0.03 -0.20 -0.55 8.43 5.42 1vlaA1 GLY 7 HA2 -1.28 -0.01 0.29 -0.51 4.01 2.50 1vlaA1 GLY 7 HA3 -0.56 0.21 0.79 -0.51 4.01 3.94 1vlaA1 ASN 8 H 0.08 0.09 0.06 -0.55 8.53 8.22 1vlaA1 ASN 8 HA 0.18 0.07 0.24 -0.75 4.76 4.49 1vlaA1 ASN 8 HB2 0.00 0.09 -0.16 -0.04 2.88 2.77 1vlaA1 ASN 8 HB3 0.07 0.24 0.17 -0.04 2.79 3.22 1vlaA1 ASN 8 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.91 1vlaA1 ASN 8 HD22 -0.05 0.04 -0.16 -0.04 7.74 7.53 1vlaA1 PHE 11 HA 0.13 0.07 0.31 -0.75 4.62 4.38 1vlaA1 PHE 11 HB2 0.08 -0.01 -0.03 -0.04 3.15 3.16 1vlaA1 PHE 11 HB3 0.08 -0.01 -0.21 -0.04 3.06 2.88 1vlaA1 PHE 11 HD2 0.13 0.01 -0.27 -0.04 7.28 7.10 1vlaA1 PHE 11 HE2 0.11 0.01 -0.04 -0.04 7.38 7.43 1vlaA1 PHE 11 HZ -0.02 0.00 0.01 -0.04 7.32 7.27 1vlaA1 HIS 12 H 0.22 0.54 0.30 -0.55 8.41 8.93 1vlaA1 HIS 12 HA 0.08 0.31 1.10 -0.75 4.63 5.37 1vlaA1 HIS 12 HB2 0.01 -0.00 -0.01 -0.04 3.26 3.22 1vlaA1 HIS 12 HB3 0.02 -0.04 0.10 -0.04 3.20 3.23 1vlaA1 HIS 12 HD2 0.03 0.01 -0.06 -0.04 6.97 6.90 1vlaA1 HIS 12 HE1 0.02 -0.04 -0.14 -0.04 7.75 7.54 1vlaA1 VAL 13 H -0.24 0.74 0.41 -0.55 8.24 8.59 1vlaA1 VAL 13 HA -0.14 0.28 1.07 -0.75 4.13 4.58 1vlaA1 VAL 13 HB -0.07 -0.06 0.13 -0.04 2.12 2.08 1vlaA1 VAL 13 HG13 -0.05 0.02 -0.24 -0.04 0.97 0.66 1vlaA1 VAL 13 HG23 -0.00 0.03 -0.13 -0.04 0.95 0.81 1vlaA1 ARG 14 H -0.14 0.27 0.16 -0.55 8.46 8.20 1vlaA1 ARG 14 HA -0.09 0.23 0.89 -0.75 4.34 4.61 1vlaA1 ARG 14 HB2 0.03 -0.05 0.06 -0.04 1.90 1.90 1vlaA1 ARG 14 HB3 0.00 0.00 0.15 -0.04 1.80 1.91 1vlaA1 ARG 14 HG2 0.01 -0.00 -0.06 -0.04 1.67 1.57 1vlaA1 ARG 14 HG3 -0.01 0.03 -0.06 -0.04 1.67 1.58 1vlaA1 ARG 14 HD2 0.10 -0.01 -0.11 -0.04 3.22 3.15 1vlaA1 ARG 14 HD3 0.08 -0.04 -0.06 -0.04 3.22 3.16 1vlaA1 THR 15 H -0.00 0.64 0.20 -0.55 8.28 8.56 1vlaA1 THR 15 HA 0.00 0.19 0.45 -0.75 4.39 4.27 1vlaA1 THR 15 HB 0.03 -0.08 0.12 -0.04 4.32 4.35 1vlaA1 THR 15 HG23 0.02 0.08 -0.08 -0.04 1.22 1.19 1vlaA1 ASP 16 H 0.02 0.19 0.20 -0.55 8.40 8.27 1vlaA1 ASP 16 HA 0.02 0.15 0.60 -0.75 4.63 4.65 1vlaA1 ASP 16 HB2 0.05 0.09 0.20 -0.04 2.71 3.01 1vlaA1 ASP 16 HB3 0.03 -0.03 0.07 -0.04 2.70 2.73 1vlaA1 SER 17 H 0.04 0.05 -0.12 -0.55 8.46 7.87 1vlaA1 SER 17 HA 0.02 0.12 0.51 -0.75 4.49 4.38 1vlaA1 SER 17 HB2 0.20 0.05 0.05 -0.04 3.95 4.20 1vlaA1 SER 17 HB3 0.08 0.01 0.05 -0.04 3.93 4.03 1vlaA1 ASN 18 H -0.04 0.27 -0.88 -0.55 8.53 7.34 1vlaA1 ASN 18 HA -0.09 0.12 0.22 -0.75 4.76 4.26 1vlaA1 ASN 18 HB2 -0.14 0.04 -0.79 -0.04 2.88 1.95 1vlaA1 ASN 18 HB3 -0.22 -0.04 0.19 -0.04 2.79 2.68 1vlaA1 ASN 18 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.89 1vlaA1 ASN 18 HD22 -0.04 0.18 -0.08 -0.04 7.74 7.76 1vlaA1 HIS 19 H -0.01 0.04 0.08 -0.55 8.41 7.98 1vlaA1 HIS 19 HA 0.02 0.18 0.83 -0.75 4.63 4.90 1vlaA1 HIS 19 HB2 0.00 -0.09 -0.10 -0.04 3.26 3.03 1vlaA1 HIS 19 HB3 0.01 0.07 0.04 -0.04 3.20 3.28 1vlaA1 HIS 19 HD2 0.01 -0.04 0.07 -0.04 6.97 6.96 1vlaA1 HIS 19 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 1vlaA1 ASP 20 H 0.15 0.14 0.18 -0.55 8.40 8.32 1vlaA1 ASP 20 HA 0.06 0.27 0.89 -0.75 4.63 5.10 1vlaA1 ASP 20 HB2 0.12 -0.04 0.13 -0.04 2.71 2.89 1vlaA1 ASP 20 HB3 0.23 0.03 -0.01 -0.04 2.70 2.91 1vlaA1 VAL 21 H -0.07 0.66 0.39 -0.55 8.24 8.67 1vlaA1 VAL 21 HA 0.04 0.14 0.60 -0.75 4.13 4.16 1vlaA1 VAL 21 HB -0.01 -0.06 0.13 -0.04 2.12 2.13 1vlaA1 VAL 21 HG13 0.01 0.02 -0.03 -0.04 0.97 0.94 1vlaA1 VAL 21 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1vlaA1 LEU 22 H 0.07 0.18 0.06 -0.55 8.37 8.14 1vlaA1 LEU 22 HA 0.14 0.46 0.92 -0.75 4.35 5.11 1vlaA1 LEU 22 HB2 0.07 -0.05 0.10 -0.04 1.64 1.72 1vlaA1 LEU 22 HB3 0.08 0.08 0.09 -0.04 1.64 1.85 1vlaA1 LEU 22 HG 0.06 -0.01 -0.03 -0.04 1.64 1.62 1vlaA1 LEU 22 HD13 0.11 0.02 0.01 -0.04 0.93 1.04 1vlaA1 LEU 22 HD23 0.19 -0.03 -0.35 -0.04 0.89 0.67 1vlaA1 ASP 24 HA 0.12 -0.02 0.21 -0.75 4.63 4.19 1vlaA1 ASP 24 HB2 0.06 0.10 -0.02 -0.04 2.71 2.80 1vlaA1 ASP 24 HB3 0.05 -0.05 -0.02 -0.04 2.70 2.64 1vlaA1 THR 25 H 0.08 0.01 0.16 -0.55 8.28 7.98 1vlaA1 THR 25 HA 0.05 0.24 0.66 -0.75 4.39 4.58 1vlaA1 THR 25 HB 0.07 0.13 -0.10 -0.04 4.32 4.38 1vlaA1 THR 25 HG23 0.07 0.05 -0.16 -0.04 1.22 1.14 1vlaA1 LYS 26 H 0.04 0.17 0.14 -0.55 8.42 8.21 1vlaA1 LYS 26 HA 0.03 0.13 0.48 -0.75 4.32 4.21 1vlaA1 LYS 26 HB2 0.03 0.04 0.14 -0.04 1.87 2.03 1vlaA1 LYS 26 HB3 0.02 -0.12 0.05 -0.04 1.79 1.70 1vlaA1 LYS 26 HG2 0.02 0.05 0.07 -0.04 1.46 1.56 1vlaA1 LYS 26 HG3 0.02 0.03 0.08 -0.04 1.46 1.56 1vlaA1 LYS 26 HD2 0.02 0.02 0.04 -0.04 1.69 1.72 1vlaA1 LYS 26 HD3 0.02 -0.02 0.04 -0.04 1.68 1.67 1vlaA1 LYS 26 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1vlaA1 LYS 26 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1vlaA1 GLU 27 H 0.02 0.20 0.11 -0.55 8.60 8.39 1vlaA1 GLU 27 HA 0.03 0.47 0.32 -0.75 4.29 4.35 1vlaA1 GLU 27 HB2 0.02 -0.06 0.11 -0.04 2.09 2.12 1vlaA1 GLU 27 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 1vlaA1 GLU 27 HG2 0.02 0.20 -0.06 -0.04 2.34 2.46 1vlaA1 GLU 27 HG3 0.02 -0.06 -0.08 -0.04 2.34 2.17 1vlaA1 GLU 28 H 0.02 0.01 -0.19 -0.55 8.60 7.90 1vlaA1 GLU 28 HA 0.02 0.13 0.33 -0.75 4.29 4.01 1vlaA1 GLU 28 HB2 0.02 -0.06 0.02 -0.04 2.09 2.03 1vlaA1 GLU 28 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1vlaA1 GLU 28 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1vlaA1 GLU 28 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 1vlaA1 VAL 29 H 0.03 0.21 -0.46 -0.55 8.24 7.46 1vlaA1 VAL 29 HA 0.03 0.25 0.92 -0.75 4.13 4.57 1vlaA1 VAL 29 HB 0.04 0.04 0.18 -0.04 2.12 2.34 1vlaA1 VAL 29 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1vlaA1 VAL 29 HG23 0.04 -0.02 -0.02 -0.04 0.95 0.91 1vlaA1 GLY 30 H 0.04 0.42 -0.18 -0.55 8.43 8.16 1vlaA1 GLY 30 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1vlaA1 GLY 30 HA3 0.06 0.13 0.64 -0.51 4.01 4.33 1vlaA1 GLY 31 H 0.05 0.28 -0.05 -0.55 8.43 8.16 1vlaA1 GLY 31 HA2 0.07 0.11 0.52 -0.51 4.01 4.20 1vlaA1 GLY 31 HA3 0.06 -0.03 0.16 -0.51 4.01 3.68 1vlaA1 LYS 32 H 0.04 0.06 0.19 -0.55 8.42 8.16 1vlaA1 LYS 32 HA 0.02 0.20 0.86 -0.75 4.32 4.64 1vlaA1 LYS 32 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1vlaA1 LYS 32 HB3 0.01 0.03 0.13 -0.04 1.79 1.91 1vlaA1 LYS 32 HG2 0.02 -0.04 -0.29 -0.04 1.46 1.10 1vlaA1 LYS 32 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 1vlaA1 LYS 32 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1vlaA1 LYS 32 HD3 0.01 0.13 0.01 -0.04 1.68 1.79 1vlaA1 LYS 32 HE2 0.02 0.05 -0.09 -0.04 2.99 2.93 1vlaA1 LYS 32 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1vlaA1 ASP 33 H 0.03 0.46 0.12 -0.55 8.40 8.46 1vlaA1 ASP 33 HA 0.03 0.05 0.16 -0.75 4.63 4.12 1vlaA1 ASP 33 HB2 0.02 -0.18 -0.05 -0.04 2.71 2.45 1vlaA1 ASP 33 HB3 0.02 0.12 -0.04 -0.04 2.70 2.75 1vlaA1 ALA 34 H 0.03 0.02 -0.13 -0.55 8.40 7.77 1vlaA1 ALA 34 HA 0.01 0.21 0.73 -0.75 4.34 4.54 1vlaA1 ALA 34 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1vlaA1 ALA 35 H 0.03 0.16 -0.08 -0.55 8.40 7.96 1vlaA1 ALA 35 HA 0.03 0.09 0.50 -0.75 4.34 4.20 1vlaA1 ALA 35 HB3 0.05 0.09 -0.38 -0.04 1.41 1.12 1vlaA1 PRO 36 HA 0.02 -0.06 0.40 -0.51 4.44 4.30 1vlaA1 PRO 36 HB2 0.02 0.09 -0.01 -0.04 2.28 2.33 1vlaA1 PRO 36 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 1vlaA1 PRO 36 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 1vlaA1 PRO 36 HG3 0.01 -0.01 0.06 -0.04 2.03 2.06 1vlaA1 PRO 36 HD2 0.03 0.41 0.24 -0.04 3.68 4.32 1vlaA1 PRO 36 HD3 0.03 0.06 0.21 -0.04 3.65 3.91 1vlaA1 ARG 37 H 0.03 -0.04 0.22 -0.55 8.46 8.11 1vlaA1 ARG 37 HA 0.04 0.57 0.78 -0.75 4.34 4.97 1vlaA1 ARG 37 HB2 0.02 -0.24 0.11 -0.04 1.90 1.75 1vlaA1 ARG 37 HB3 0.03 -0.02 0.15 -0.04 1.80 1.91 1vlaA1 ARG 37 HG2 0.03 -0.02 0.13 -0.04 1.67 1.77 1vlaA1 ARG 37 HG3 0.03 -0.04 0.10 -0.04 1.67 1.72 1vlaA1 ARG 37 HD2 0.04 -0.08 0.21 -0.04 3.22 3.35 1vlaA1 ARG 37 HD3 0.04 0.41 0.10 -0.04 3.22 3.73 1vlaA1 PRO 38 HA -0.01 0.13 0.39 -0.51 4.44 4.44 1vlaA1 PRO 38 HB2 -0.02 -0.05 0.10 -0.04 2.28 2.27 1vlaA1 PRO 38 HB3 -0.05 0.07 0.06 -0.04 2.02 2.05 1vlaA1 PRO 38 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1vlaA1 PRO 38 HG3 -0.01 0.15 0.03 -0.04 2.03 2.15 1vlaA1 PRO 38 HD2 0.02 -0.02 0.22 -0.04 3.68 3.87 1vlaA1 PRO 38 HD3 0.04 0.44 0.22 -0.04 3.65 4.32 1vlaA1 LEU 39 H 0.01 0.14 -0.13 -0.55 8.37 7.84 1vlaA1 LEU 39 HA -0.00 0.11 0.34 -0.75 4.35 4.04 1vlaA1 LEU 39 HB2 0.01 0.03 0.07 -0.04 1.64 1.71 1vlaA1 LEU 39 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 1vlaA1 LEU 39 HG -0.01 -0.03 -0.04 -0.04 1.64 1.53 1vlaA1 LEU 39 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 1vlaA1 LEU 39 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1vlaA1 GLU 40 H 0.01 0.07 -0.31 -0.55 8.60 7.83 1vlaA1 GLU 40 HA 0.00 0.04 0.55 -0.75 4.29 4.14 1vlaA1 GLU 40 HB2 0.01 0.20 0.15 -0.04 2.09 2.41 1vlaA1 GLU 40 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1vlaA1 GLU 40 HG2 0.04 0.04 0.06 -0.04 2.34 2.43 1vlaA1 GLU 40 HG3 0.03 -0.09 0.06 -0.04 2.34 2.30 1vlaA1 LEU 41 H -0.01 0.46 -0.23 -0.55 8.37 8.05 1vlaA1 LEU 41 HA -0.02 0.02 0.43 -0.75 4.35 4.03 1vlaA1 LEU 41 HB2 -0.02 0.12 0.10 -0.04 1.64 1.80 1vlaA1 LEU 41 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1vlaA1 LEU 41 HG 0.00 0.14 -0.14 -0.04 1.64 1.60 1vlaA1 LEU 41 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 1vlaA1 LEU 41 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.75 1vlaA1 VAL 42 H -0.03 0.45 -0.07 -0.55 8.24 8.04 1vlaA1 VAL 42 HA -0.05 0.05 0.43 -0.75 4.13 3.80 1vlaA1 VAL 42 HB -0.04 0.07 0.19 -0.04 2.12 2.30 1vlaA1 VAL 42 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.72 1vlaA1 VAL 42 HG23 -0.03 0.04 0.01 -0.04 0.95 0.93 1vlaA1 LEU 43 H -0.06 0.52 -0.14 -0.55 8.37 8.14 1vlaA1 LEU 43 HA -0.13 0.00 0.30 -0.75 4.35 3.77 1vlaA1 LEU 43 HB2 -0.06 0.07 0.13 -0.04 1.64 1.74 1vlaA1 LEU 43 HB3 -0.07 -0.04 -0.00 -0.04 1.64 1.48 1vlaA1 LEU 43 HG -0.12 0.05 0.05 -0.04 1.64 1.58 1vlaA1 LEU 43 HD13 -0.33 -0.02 -0.06 -0.04 0.93 0.47 1vlaA1 LEU 43 HD23 -0.31 -0.01 -0.05 -0.04 0.89 0.48 1vlaA1 THR 44 H -0.04 0.52 -0.12 -0.55 8.28 8.09 1vlaA1 THR 44 HA -0.05 -0.01 0.47 -0.75 4.39 4.05 1vlaA1 THR 44 HB -0.03 0.04 0.18 -0.04 4.32 4.47 1vlaA1 THR 44 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.04 1vlaA1 GLY 45 H -0.05 0.62 -0.14 -0.55 8.43 8.32 1vlaA1 GLY 45 HA2 -0.04 -0.03 0.42 -0.51 4.01 3.84 1vlaA1 GLY 45 HA3 -0.05 0.01 0.30 -0.51 4.01 3.77 1vlaA1 LEU 46 H -0.07 0.50 -0.16 -0.55 8.37 8.09 1vlaA1 LEU 46 HA -0.06 0.02 0.28 -0.75 4.35 3.85 1vlaA1 LEU 46 HB2 -0.11 0.16 0.15 -0.04 1.64 1.81 1vlaA1 LEU 46 HB3 -0.10 -0.12 0.11 -0.04 1.64 1.49 1vlaA1 LEU 46 HG -0.10 0.17 0.06 -0.04 1.64 1.73 1vlaA1 LEU 46 HD13 -0.20 -0.05 -0.07 -0.04 0.93 0.58 1vlaA1 LEU 46 HD23 -0.08 -0.02 0.06 -0.04 0.89 0.81 1vlaA1 GLY 48 HA2 -0.04 -0.16 0.33 -0.51 4.01 3.64 1vlaA1 GLY 48 HA3 -0.03 0.02 0.23 -0.51 4.01 3.72 1vlaA1 CYS 49 H -0.02 0.67 -0.68 -0.55 8.50 7.92 1vlaA1 CYS 49 HA 0.01 -0.03 0.33 -0.75 4.58 4.14 1vlaA1 CYS 49 HB2 -0.01 0.11 0.16 -0.04 2.97 3.19 1vlaA1 CYS 49 HB3 0.01 -0.08 0.07 -0.04 2.97 2.93 1vlaA1 THR 50 H 0.02 0.41 0.12 -0.55 8.28 8.27 1vlaA1 THR 50 HA 0.10 0.06 0.33 -0.75 4.39 4.13 1vlaA1 THR 50 HB 0.07 -0.06 -0.03 -0.04 4.32 4.25 1vlaA1 THR 50 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.15 1vlaA1 GLY 51 H 0.05 0.16 -0.25 -0.55 8.43 7.83 1vlaA1 GLY 51 HA2 0.37 -0.06 0.23 -0.51 4.01 4.05 1vlaA1 GLY 51 HA3 0.06 0.08 0.20 -0.51 4.01 3.84 1vlaA1 ASP 53 HA 0.15 -0.09 0.37 -0.75 4.63 4.31 1vlaA1 ASP 53 HB2 0.11 0.17 0.13 -0.04 2.71 3.09 1vlaA1 ASP 53 HB3 0.12 -0.12 -0.05 -0.04 2.70 2.61 1vlaA1 VAL 54 H 0.16 0.66 -0.74 -0.55 8.24 7.76 1vlaA1 VAL 54 HA 0.00 -0.04 0.37 -0.75 4.13 3.71 1vlaA1 VAL 54 HB 0.25 0.13 0.11 -0.04 2.12 2.57 1vlaA1 VAL 54 HG13 -0.18 -0.03 -0.18 -0.04 0.97 0.53 1vlaA1 VAL 54 HG23 0.08 0.03 -0.11 -0.04 0.95 0.90 1vlaA1 VAL 55 H 0.17 0.74 0.24 -0.55 8.24 8.84 1vlaA1 VAL 55 HA 0.04 0.00 0.47 -0.75 4.13 3.90 1vlaA1 VAL 55 HB 0.12 0.05 0.04 -0.04 2.12 2.28 1vlaA1 VAL 55 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 1vlaA1 VAL 55 HG23 0.27 0.04 0.06 -0.04 0.95 1.29 1vlaA1 SER 56 H 0.08 0.24 -0.25 -0.55 8.46 7.98 1vlaA1 SER 56 HA 0.04 0.01 0.35 -0.75 4.49 4.14 1vlaA1 SER 56 HB2 0.06 0.00 0.06 -0.04 3.95 4.03 1vlaA1 SER 56 HB3 0.08 0.00 0.11 -0.04 3.93 4.08 1vlaA1 ILE 57 H 0.05 0.58 -0.17 -0.55 8.25 8.16 1vlaA1 ILE 57 HA 0.04 0.00 0.42 -0.75 4.18 3.89 1vlaA1 ILE 57 HB -0.01 0.09 0.20 -0.04 1.89 2.13 1vlaA1 ILE 57 HG12 0.07 -0.07 0.03 -0.04 1.49 1.48 1vlaA1 ILE 57 HG13 0.10 0.09 0.09 -0.04 1.21 1.45 1vlaA1 ILE 57 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.72 1vlaA1 ILE 57 HD13 -0.11 -0.02 -0.02 -0.04 0.88 0.69 1vlaA1 LEU 58 H 0.01 0.70 -0.00 -0.55 8.37 8.52 1vlaA1 LEU 58 HA -0.00 0.01 0.50 -0.75 4.35 4.10 1vlaA1 LEU 58 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 1vlaA1 LEU 58 HB3 0.05 -0.12 -0.03 -0.04 1.64 1.50 1vlaA1 LEU 58 HG -0.04 0.11 0.06 -0.04 1.64 1.73 1vlaA1 LEU 58 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.75 1vlaA1 LEU 58 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.61 1vlaA1 ARG 59 H 0.03 0.64 -0.15 -0.55 8.46 8.43 1vlaA1 ARG 59 HA 0.03 -0.18 0.55 -0.75 4.34 3.98 1vlaA1 ARG 59 HB2 0.03 0.04 0.10 -0.04 1.90 2.03 1vlaA1 ARG 59 HB3 0.03 0.12 0.11 -0.04 1.80 2.02 1vlaA1 ARG 59 HG2 0.02 0.02 -0.15 -0.04 1.67 1.52 1vlaA1 ARG 59 HG3 0.02 -0.09 0.03 -0.04 1.67 1.60 1vlaA1 ARG 59 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 1vlaA1 ARG 59 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 1vlaA1 LYS 60 H 0.02 0.52 -0.21 -0.55 8.42 8.20 1vlaA1 LYS 60 HA 0.02 -0.04 0.21 -0.75 4.32 3.75 1vlaA1 LYS 60 HB2 0.03 0.01 0.13 -0.04 1.87 1.99 1vlaA1 LYS 60 HB3 0.02 0.16 0.23 -0.04 1.79 2.15 1vlaA1 LYS 60 HG2 0.01 -0.02 0.10 -0.04 1.46 1.51 1vlaA1 LYS 60 HG3 0.02 -0.04 0.10 -0.04 1.46 1.50 1vlaA1 LYS 60 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 1vlaA1 LYS 60 HD3 0.03 0.00 0.02 -0.04 1.68 1.70 1vlaA1 LYS 60 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 1vlaA1 LYS 60 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1vlaA1 LYS 62 HA 0.02 0.01 0.23 -0.75 4.32 3.82 1vlaA1 LYS 62 HB2 0.00 -0.08 0.23 -0.04 1.87 1.97 1vlaA1 LYS 62 HB3 0.01 -0.10 0.23 -0.04 1.79 1.89 1vlaA1 LYS 62 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 1vlaA1 LYS 62 HG3 0.00 0.22 0.86 -0.04 1.46 2.51 1vlaA1 LYS 62 HD2 0.00 0.00 0.09 -0.04 1.69 1.74 1vlaA1 LYS 62 HD3 0.00 0.00 0.10 -0.04 1.68 1.74 1vlaA1 LYS 62 HE2 -0.00 0.03 0.08 -0.04 2.99 3.06 1vlaA1 LYS 62 HE3 -0.00 -0.04 0.08 -0.04 2.99 2.98 1vlaA1 VAL 63 H 0.03 0.60 0.31 -0.55 8.24 8.63 1vlaA1 VAL 63 HA 0.04 0.20 0.99 -0.75 4.13 4.61 1vlaA1 VAL 63 HB 0.03 -0.06 0.22 -0.04 2.12 2.27 1vlaA1 VAL 63 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.82 1vlaA1 VAL 63 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 1vlaA1 ILE 64 H 0.05 0.31 0.05 -0.55 8.25 8.11 1vlaA1 ILE 64 HA 0.09 0.10 0.31 -0.75 4.18 3.93 1vlaA1 ILE 64 HB 0.04 0.01 -0.26 -0.04 1.89 1.64 1vlaA1 ILE 64 HG12 0.03 0.01 -0.06 -0.04 1.49 1.42 1vlaA1 ILE 64 HG13 0.02 0.01 0.06 -0.04 1.21 1.26 1vlaA1 ILE 64 HG23 0.03 0.02 -0.09 -0.04 0.93 0.84 1vlaA1 ILE 64 HD13 0.04 0.00 0.01 -0.04 0.88 0.89 1vlaA1 ASP 65 H 0.05 0.09 -0.28 -0.55 8.40 7.71 1vlaA1 ASP 65 HA 0.03 0.08 0.43 -0.75 4.63 4.41 1vlaA1 ASP 65 HB2 0.03 -0.01 0.07 -0.04 2.71 2.75 1vlaA1 ASP 65 HB3 0.03 0.00 0.03 -0.04 2.70 2.72 1vlaA1 GLN 66 H 0.12 0.32 -0.62 -0.55 8.47 7.74 1vlaA1 GLN 66 HA 0.09 0.11 0.61 -0.75 4.36 4.42 1vlaA1 GLN 66 HB2 0.38 0.15 0.16 -0.04 2.15 2.80 1vlaA1 GLN 66 HB3 0.26 0.03 0.16 -0.04 2.02 2.43 1vlaA1 GLN 66 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 1vlaA1 GLN 66 HG3 0.08 -0.11 -0.08 -0.04 2.39 2.23 1vlaA1 GLN 66 HE21 -0.10 -0.10 0.06 -0.04 6.97 6.79 1vlaA1 GLN 66 HE22 0.02 0.07 0.05 -0.04 7.69 7.80 1vlaA1 LYS 68 HA -0.02 -0.08 0.24 -0.75 4.32 3.71 1vlaA1 LYS 68 HB2 0.00 0.00 0.00 -0.04 1.87 1.83 1vlaA1 LYS 68 HB3 0.01 0.00 -0.04 -0.04 1.79 1.72 1vlaA1 LYS 68 HG2 0.01 0.06 -0.28 -0.04 1.46 1.21 1vlaA1 LYS 68 HG3 0.03 0.00 -0.14 -0.04 1.46 1.31 1vlaA1 ASP 69 H -0.06 0.58 0.37 -0.55 8.40 8.74 1vlaA1 ASP 69 HA 0.02 0.10 0.69 -0.75 4.63 4.68 1vlaA1 ASP 69 HB2 0.02 -0.07 -0.00 -0.04 2.71 2.62 1vlaA1 ASP 69 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.62 1vlaA1 PHE 70 H 0.04 0.28 0.18 -0.55 8.34 8.28 1vlaA1 PHE 70 HA -0.21 0.27 0.78 -0.75 4.62 4.70 1vlaA1 PHE 70 HB2 -0.01 0.09 -0.05 -0.04 3.15 3.14 1vlaA1 PHE 70 HB3 -0.05 -0.02 0.02 -0.04 3.06 2.97 1vlaA1 PHE 70 HD2 -0.43 0.07 -0.03 -0.04 7.28 6.84 1vlaA1 PHE 70 HE2 -0.16 -0.00 -0.01 -0.04 7.38 7.17 1vlaA1 PHE 70 HZ 0.20 -0.01 -0.11 -0.04 7.32 7.35 1vlaA1 ARG 71 H -0.24 0.68 0.37 -0.55 8.46 8.72 1vlaA1 ARG 71 HA -0.57 0.15 0.65 -0.75 4.34 3.82 1vlaA1 ARG 71 HB2 -0.21 0.04 0.15 -0.04 1.90 1.83 1vlaA1 ARG 71 HB3 -0.17 0.02 -0.15 -0.04 1.80 1.45 1vlaA1 ARG 71 HG2 -0.12 0.00 -0.06 -0.04 1.67 1.45 1vlaA1 ARG 71 HG3 -0.17 -0.02 -0.34 -0.04 1.67 1.10 1vlaA1 ARG 71 HD2 -0.10 0.05 -0.09 -0.04 3.22 3.04 1vlaA1 ARG 71 HD3 -0.08 -0.00 -0.08 -0.04 3.22 3.01 1vlaA1 ILE 72 H -0.38 0.25 0.22 -0.55 8.25 7.79 1vlaA1 ILE 72 HA -0.37 0.39 1.06 -0.75 4.18 4.49 1vlaA1 ILE 72 HB -0.31 0.02 0.09 -0.04 1.89 1.65 1vlaA1 ILE 72 HG12 -0.47 0.02 -0.08 -0.04 1.49 0.92 1vlaA1 ILE 72 HG13 -0.77 -0.10 -0.33 -0.04 1.21 -0.03 1vlaA1 ILE 72 HG23 -0.35 -0.01 -0.19 -0.04 0.93 0.34 1vlaA1 ILE 72 HD13 -0.14 0.02 -0.11 -0.04 0.88 0.60 1vlaA1 GLU 73 H -0.21 0.58 0.36 -0.55 8.60 8.78 1vlaA1 GLU 73 HA -0.09 0.18 0.86 -0.75 4.29 4.48 1vlaA1 GLU 73 HB2 -0.05 -0.09 0.07 -0.04 2.09 1.98 1vlaA1 GLU 73 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 1vlaA1 GLU 73 HG2 -0.07 0.10 -0.05 -0.04 2.34 2.28 1vlaA1 GLU 73 HG3 -0.09 -0.03 -0.33 -0.04 2.34 1.85 1vlaA1 ILE 74 H -0.02 0.24 0.16 -0.55 8.25 8.08 1vlaA1 ILE 74 HA -0.01 0.33 1.10 -0.75 4.18 4.86 1vlaA1 ILE 74 HB -0.05 0.03 -0.06 -0.04 1.89 1.77 1vlaA1 ILE 74 HG12 0.15 -0.07 -0.16 -0.04 1.49 1.38 1vlaA1 ILE 74 HG13 0.03 0.10 0.06 -0.04 1.21 1.35 1vlaA1 ILE 74 HG23 0.07 -0.00 -0.02 -0.04 0.93 0.93 1vlaA1 ILE 74 HD13 -0.08 -0.00 -0.04 -0.04 0.88 0.73 1vlaA1 GLU 75 H 0.12 0.72 0.32 -0.55 8.60 9.22 1vlaA1 GLU 75 HA 0.03 0.12 0.80 -0.75 4.29 4.49 1vlaA1 GLU 75 HB2 0.16 -0.03 0.06 -0.04 2.09 2.25 1vlaA1 GLU 75 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 1vlaA1 GLU 75 HG2 0.01 0.03 -0.06 -0.04 2.34 2.29 1vlaA1 GLU 75 HG3 0.06 -0.04 -0.56 -0.04 2.34 1.76 1vlaA1 TYR 76 H -0.25 0.26 0.17 -0.55 8.29 7.92 1vlaA1 TYR 76 HA 0.13 0.23 0.92 -0.75 4.56 5.09 1vlaA1 TYR 76 HB2 0.40 0.11 0.15 -0.04 3.06 3.68 1vlaA1 TYR 76 HB3 0.19 -0.02 -0.13 -0.04 2.98 2.98 1vlaA1 TYR 76 HD2 0.05 -0.02 -0.29 -0.04 7.15 6.84 1vlaA1 TYR 76 HE2 0.01 0.01 -0.08 -0.04 6.85 6.75 1vlaA1 GLU 77 H 0.25 0.62 0.40 -0.55 8.60 9.33 1vlaA1 GLU 77 HA -0.01 0.17 0.66 -0.75 4.29 4.36 1vlaA1 GLU 77 HB2 0.06 -0.09 0.10 -0.04 2.09 2.13 1vlaA1 GLU 77 HB3 0.02 0.02 -0.00 -0.04 1.99 1.98 1vlaA1 GLU 77 HG2 0.00 -0.02 -0.26 -0.04 2.34 2.02 1vlaA1 GLU 77 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.25 1vlaA1 ARG 78 H -0.02 0.36 0.15 -0.55 8.46 8.39 1vlaA1 ARG 78 HA -0.16 0.25 0.95 -0.75 4.34 4.63 1vlaA1 ARG 78 HB2 -0.56 -0.00 -0.35 -0.04 1.90 0.95 1vlaA1 ARG 78 HB3 -0.12 -0.02 -0.06 -0.04 1.80 1.56 1vlaA1 ARG 78 HG2 -0.24 0.20 -0.24 -0.04 1.67 1.35 1vlaA1 ARG 78 HG3 -0.51 -0.04 -0.49 -0.04 1.67 0.60 1vlaA1 ARG 78 HD2 -1.60 -0.02 -0.16 -0.04 3.22 1.39 1vlaA1 ARG 78 HD3 -0.34 -0.03 -0.13 -0.04 3.22 2.68 1vlaA1 THR 79 H -0.08 0.45 0.26 -0.55 8.28 8.36 1vlaA1 THR 79 HA -0.04 0.02 0.46 -0.75 4.39 4.07 1vlaA1 THR 79 HB -0.04 -0.09 0.17 -0.04 4.32 4.32 1vlaA1 THR 79 HG23 -0.02 0.03 0.07 -0.04 1.22 1.27 1vlaA1 GLU 80 H -0.05 0.02 0.20 -0.55 8.60 8.22 1vlaA1 GLU 80 HA -0.08 0.18 0.75 -0.75 4.29 4.39 1vlaA1 GLU 81 H -0.07 -0.05 0.09 -0.55 8.60 8.03 1vlaA1 GLU 81 HA -0.16 0.08 0.46 -0.75 4.29 3.91 1vlaA1 HIS 82 H -0.11 0.07 0.11 -0.55 8.41 7.93 1vlaA1 HIS 82 HA -0.02 -0.05 0.20 -0.75 4.63 4.01 1vlaA1 HIS 82 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.29 1vlaA1 HIS 82 HB3 -0.01 0.03 0.01 -0.04 3.20 3.19 1vlaA1 HIS 82 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.94 1vlaA1 HIS 82 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 1vlaA1 PRO 83 HA 0.13 -0.03 0.38 -0.51 4.44 4.41 1vlaA1 PRO 83 HB2 0.03 0.07 -0.12 -0.04 2.28 2.23 1vlaA1 PRO 83 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1vlaA1 PRO 83 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1vlaA1 PRO 83 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1vlaA1 PRO 83 HD2 0.03 0.11 0.39 -0.04 3.68 4.17 1vlaA1 PRO 83 HD3 0.04 0.06 0.08 -0.04 3.65 3.79 1vlaA1 ARG 84 H 0.10 0.08 0.06 -0.55 8.46 8.15 1vlaA1 ARG 84 HA -0.03 0.14 0.51 -0.75 4.34 4.21 1vlaA1 ARG 84 HB2 -0.00 -0.08 0.09 -0.04 1.90 1.87 1vlaA1 ARG 84 HB3 -0.09 0.08 -0.10 -0.04 1.80 1.64 1vlaA1 ARG 84 HG2 -0.09 0.09 -0.65 -0.04 1.67 0.98 1vlaA1 ARG 84 HG3 0.02 0.00 -0.18 -0.04 1.67 1.46 1vlaA1 ARG 84 HD2 -0.13 0.00 -0.03 -0.04 3.22 3.02 1vlaA1 ARG 84 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 1vlaA1 ILE 85 H -0.04 0.13 0.22 -0.55 8.25 8.01 1vlaA1 ILE 85 HA 0.04 0.19 0.89 -0.75 4.18 4.55 1vlaA1 ILE 85 HB 0.06 0.09 -0.05 -0.04 1.89 1.95 1vlaA1 ILE 85 HG12 0.00 0.07 0.07 -0.04 1.49 1.59 1vlaA1 ILE 85 HG13 0.01 -0.11 -0.14 -0.04 1.21 0.93 1vlaA1 ILE 85 HG23 0.03 0.03 -0.28 -0.04 0.93 0.67 1vlaA1 ILE 85 HD13 0.03 0.01 -0.06 -0.04 0.88 0.81 1vlaA1 PHE 86 H 0.32 0.24 0.16 -0.55 8.34 8.49 1vlaA1 PHE 86 HA 0.06 0.17 0.94 -0.75 4.62 5.03 1vlaA1 PHE 86 HB2 0.01 0.29 0.29 -0.04 3.15 3.70 1vlaA1 PHE 86 HB3 0.04 -0.02 0.04 -0.04 3.06 3.07 1vlaA1 PHE 86 HD2 0.03 0.05 0.08 -0.04 7.28 7.40 1vlaA1 PHE 86 HE2 -0.39 -0.02 -0.04 -0.04 7.38 6.89 1vlaA1 PHE 86 HZ -0.33 -0.02 -0.05 -0.04 7.32 6.87 1vlaA1 THR 87 H 0.10 0.51 0.32 -0.55 8.28 8.67 1vlaA1 THR 87 HA 0.08 0.03 0.85 -0.75 4.39 4.61 1vlaA1 THR 87 HB 0.04 0.02 -0.01 -0.04 4.32 4.32 1vlaA1 THR 87 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1vlaA1 LYS 88 H 0.17 0.33 0.29 -0.55 8.42 8.66 1vlaA1 LYS 88 HA 0.11 0.19 0.43 -0.75 4.32 4.30 1vlaA1 LYS 88 HB2 0.09 -0.11 0.01 -0.04 1.87 1.82 1vlaA1 LYS 88 HB3 0.09 0.05 -0.05 -0.04 1.79 1.84 1vlaA1 LYS 88 HG2 0.06 0.13 0.06 -0.04 1.46 1.67 1vlaA1 LYS 88 HG3 0.05 -0.06 -0.32 -0.04 1.46 1.09 1vlaA1 LYS 88 HD2 0.02 0.02 -0.07 -0.04 1.69 1.63 1vlaA1 LYS 88 HD3 0.02 0.01 -0.06 -0.04 1.68 1.60 1vlaA1 LYS 88 HE2 0.02 -0.04 -0.10 -0.04 2.99 2.82 1vlaA1 LYS 88 HE3 0.02 -0.01 -0.14 -0.04 2.99 2.82 1vlaA1 VAL 89 H 0.13 0.35 0.06 -0.55 8.24 8.23 1vlaA1 VAL 89 HA 0.19 0.20 0.70 -0.75 4.13 4.47 1vlaA1 VAL 89 HB 0.05 -0.02 0.09 -0.04 2.12 2.19 1vlaA1 VAL 89 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1vlaA1 VAL 89 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.76 1vlaA1 HIS 90 H 0.18 0.68 0.33 -0.55 8.41 9.06 1vlaA1 HIS 90 HA 0.08 0.25 0.91 -0.75 4.63 5.11 1vlaA1 HIS 90 HB2 0.05 -0.04 -0.07 -0.04 3.26 3.16 1vlaA1 HIS 90 HB3 0.04 -0.04 0.08 -0.04 3.20 3.23 1vlaA1 HIS 90 HD2 0.02 -0.05 -0.32 -0.04 6.97 6.58 1vlaA1 HIS 90 HE1 0.02 0.04 -0.28 -0.04 7.75 7.49 1vlaA1 LEU 91 H -0.32 0.63 0.37 -0.55 8.37 8.50 1vlaA1 LEU 91 HA -0.17 0.33 1.13 -0.75 4.35 4.89 1vlaA1 LEU 91 HB2 -0.04 -0.01 0.15 -0.04 1.64 1.70 1vlaA1 LEU 91 HB3 -0.42 0.02 -0.01 -0.04 1.64 1.20 1vlaA1 LEU 91 HG -0.07 -0.07 -0.33 -0.04 1.64 1.13 1vlaA1 LEU 91 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 1vlaA1 LEU 91 HD23 -0.18 0.03 -0.07 -0.04 0.89 0.63 1vlaA1 LYS 92 H -0.17 0.70 0.33 -0.55 8.42 8.72 1vlaA1 LYS 92 HA 0.00 0.15 0.96 -0.75 4.32 4.69 1vlaA1 LYS 92 HB2 -0.05 -0.07 0.09 -0.04 1.87 1.80 1vlaA1 LYS 92 HB3 0.02 0.02 -0.10 -0.04 1.79 1.69 1vlaA1 LYS 92 HG2 0.17 0.01 -0.16 -0.04 1.46 1.45 1vlaA1 LYS 92 HG3 0.10 0.01 -0.20 -0.04 1.46 1.32 1vlaA1 LYS 92 HD2 0.04 -0.01 -0.11 -0.04 1.69 1.57 1vlaA1 LYS 92 HD3 0.05 0.00 -0.12 -0.04 1.68 1.58 1vlaA1 LYS 92 HE2 0.13 0.00 -0.13 -0.04 2.99 2.95 1vlaA1 LYS 92 HE3 0.16 -0.00 -0.16 -0.04 2.99 2.95 1vlaA1 TYR 93 H 0.25 0.68 0.31 -0.55 8.29 8.98 1vlaA1 TYR 93 HA -0.03 0.20 0.91 -0.75 4.56 4.87 1vlaA1 TYR 93 HB2 0.19 -0.02 0.27 -0.04 3.06 3.46 1vlaA1 TYR 93 HB3 0.12 0.02 0.05 -0.04 2.98 3.12 1vlaA1 TYR 93 HD2 0.24 0.08 -0.06 -0.04 7.15 7.37 1vlaA1 TYR 93 HE2 -0.01 0.02 -0.15 -0.04 6.85 6.67 1vlaA1 ILE 94 H -0.18 0.83 0.32 -0.55 8.25 8.67 1vlaA1 ILE 94 HA -0.01 0.22 1.09 -0.75 4.18 4.73 1vlaA1 ILE 94 HB -0.09 -0.00 0.05 -0.04 1.89 1.80 1vlaA1 ILE 94 HG12 0.00 -0.02 -0.20 -0.04 1.49 1.23 1vlaA1 ILE 94 HG13 -0.05 -0.10 -0.59 -0.04 1.21 0.44 1vlaA1 ILE 94 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.63 1vlaA1 ILE 94 HD13 -0.05 -0.00 -0.19 -0.04 0.88 0.60 1vlaA1 PHE 95 H 0.23 0.71 0.41 -0.55 8.34 9.15 1vlaA1 PHE 95 HA 0.16 0.29 1.00 -0.75 4.62 5.31 1vlaA1 PHE 95 HB2 0.38 -0.07 0.08 -0.04 3.15 3.50 1vlaA1 PHE 95 HB3 0.18 0.10 -0.05 -0.04 3.06 3.25 1vlaA1 PHE 95 HD2 -0.15 0.12 -0.05 -0.04 7.28 7.16 1vlaA1 PHE 95 HE2 -0.41 0.00 -0.10 -0.04 7.38 6.83 1vlaA1 PHE 95 HZ -0.19 0.00 -0.09 -0.04 7.32 6.99 1vlaA1 LYS 96 H 0.10 0.71 0.26 -0.55 8.42 8.94 1vlaA1 LYS 96 HA 0.21 0.25 0.89 -0.75 4.32 4.91 1vlaA1 LYS 96 HB2 0.09 -0.11 -0.05 -0.04 1.87 1.76 1vlaA1 LYS 96 HB3 0.05 -0.05 0.15 -0.04 1.79 1.89 1vlaA1 LYS 96 HG2 0.06 0.05 -0.16 -0.04 1.46 1.37 1vlaA1 LYS 96 HG3 0.10 0.15 0.02 -0.04 1.46 1.69 1vlaA1 LYS 96 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.56 1vlaA1 LYS 96 HD3 0.04 0.07 -0.08 -0.04 1.68 1.67 1vlaA1 LYS 96 HE2 0.04 -0.04 -0.10 -0.04 2.99 2.85 1vlaA1 LYS 96 HE3 0.07 -0.15 -0.27 -0.04 2.99 2.60 1vlaA1 PHE 97 H 0.36 0.13 0.11 -0.55 8.34 8.38 1vlaA1 PHE 97 HA 0.08 0.44 1.06 -0.75 4.62 5.45 1vlaA1 PHE 97 HB2 0.03 -0.10 -0.02 -0.04 3.15 3.02 1vlaA1 PHE 97 HB3 0.01 0.16 -0.20 -0.04 3.06 2.98 1vlaA1 PHE 97 HD2 0.10 -0.01 -0.06 -0.04 7.28 7.27 1vlaA1 PHE 97 HE2 -0.16 0.03 -0.06 -0.04 7.38 7.15 1vlaA1 PHE 97 HZ -0.18 -0.05 -0.08 -0.04 7.32 6.97 1vlaA1 ASP 98 H 0.17 0.77 0.32 -0.55 8.40 9.11 1vlaA1 ASP 98 HA 0.08 0.01 0.72 -0.75 4.63 4.68 1vlaA1 ASP 98 HB2 0.06 0.05 0.10 -0.04 2.71 2.88 1vlaA1 ASP 98 HB3 0.08 -0.00 0.23 -0.04 2.70 2.97 1vlaA1 GLY 99 H 0.06 0.10 0.16 -0.55 8.43 8.21 1vlaA1 GLY 99 HA2 0.02 -0.06 0.32 -0.51 4.01 3.78 1vlaA1 GLY 99 HA3 0.02 0.08 0.47 -0.51 4.01 4.07 1vlaA1 GLU 100 H -0.03 0.03 0.12 -0.55 8.60 8.17 1vlaA1 GLU 100 HA -0.09 0.05 0.37 -0.75 4.29 3.87 1vlaA1 GLU 100 HB2 -0.06 -0.06 0.14 -0.04 2.09 2.07 1vlaA1 GLU 100 HB3 -0.09 -0.02 0.13 -0.04 1.99 1.98 1vlaA1 GLU 100 HG2 -0.10 -0.07 0.01 -0.04 2.34 2.13 1vlaA1 GLU 100 HG3 -0.17 0.21 -0.14 -0.04 2.34 2.20 1vlaA1 PRO 101 HA -0.66 0.22 0.43 -0.51 4.44 3.91 1vlaA1 PRO 101 HB2 -0.84 -0.14 -0.12 -0.04 2.28 1.15 1vlaA1 PRO 101 HB3 -0.61 0.06 -0.00 -0.04 2.02 1.43 1vlaA1 PRO 101 HG2 -0.72 -0.04 0.05 -0.04 2.03 1.28 1vlaA1 PRO 101 HG3 -0.08 0.11 0.06 -0.04 2.03 2.08 1vlaA1 PRO 101 HD2 -0.29 -0.02 0.20 -0.04 3.68 3.53 1vlaA1 PRO 101 HD3 -0.12 0.21 0.21 -0.04 3.65 3.91 1vlaA1 PRO 102 HA -0.26 0.08 0.55 -0.51 4.44 4.31 1vlaA1 PRO 102 HB2 -0.21 -0.10 0.20 -0.04 2.28 2.13 1vlaA1 PRO 102 HB3 -0.22 0.13 0.14 -0.04 2.02 2.02 1vlaA1 PRO 102 HG2 -0.53 -0.07 0.09 -0.04 2.03 1.47 1vlaA1 PRO 102 HG3 -0.32 0.16 0.11 -0.04 2.03 1.93 1vlaA1 PRO 102 HD2 -2.34 0.08 0.11 -0.04 3.68 1.49 1vlaA1 PRO 102 HD3 -0.89 0.28 0.19 -0.04 3.65 3.19 1vlaA1 LYS 103 H -0.26 0.44 0.10 -0.55 8.42 8.14 1vlaA1 LYS 103 HA -0.16 0.06 0.01 -0.75 4.32 3.49 1vlaA1 LYS 103 HB2 -0.15 -0.01 0.10 -0.04 1.87 1.77 1vlaA1 LYS 103 HB3 -0.05 0.00 -0.01 -0.04 1.79 1.69 1vlaA1 LYS 103 HG2 -0.80 -0.02 -0.08 -0.04 1.46 0.52 1vlaA1 LYS 103 HG3 -0.45 0.24 -0.02 -0.04 1.46 1.19 1vlaA1 LYS 103 HD2 -0.19 -0.00 0.02 -0.04 1.69 1.48 1vlaA1 LYS 103 HD3 -0.11 -0.02 -0.01 -0.04 1.68 1.49 1vlaA1 LYS 103 HE2 -1.05 -0.00 -0.01 -0.04 2.99 1.89 1vlaA1 LYS 103 HE3 -0.36 0.05 0.03 -0.04 2.99 2.66 1vlaA1 ASP 104 H -0.11 0.13 -0.07 -0.55 8.40 7.80 1vlaA1 ASP 104 HA -0.05 0.07 0.44 -0.75 4.63 4.34 1vlaA1 ASP 104 HB2 -0.07 -0.00 0.05 -0.04 2.71 2.65 1vlaA1 ASP 104 HB3 -0.05 0.06 -0.00 -0.04 2.70 2.66 1vlaA1 LYS 105 H -0.12 0.14 -0.29 -0.55 8.42 7.60 1vlaA1 LYS 105 HA -0.07 0.07 0.43 -0.75 4.32 3.99 1vlaA1 LYS 105 HB2 -0.13 0.11 0.13 -0.04 1.87 1.94 1vlaA1 LYS 105 HB3 -0.07 0.06 -0.00 -0.04 1.79 1.74 1vlaA1 LYS 105 HG2 -0.06 0.00 -0.03 -0.04 1.46 1.33 1vlaA1 LYS 105 HG3 -0.08 -0.12 -0.01 -0.04 1.46 1.21 1vlaA1 LYS 105 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 1vlaA1 LYS 105 HD3 -0.04 0.09 -0.04 -0.04 1.68 1.65 1vlaA1 LYS 105 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 1vlaA1 LYS 105 HE3 -0.04 -0.08 -0.04 -0.04 2.99 2.78 1vlaA1 VAL 106 H -0.16 0.54 -0.08 -0.55 8.24 7.99 1vlaA1 VAL 106 HA -0.19 0.05 0.33 -0.75 4.13 3.57 1vlaA1 VAL 106 HB -0.13 0.02 0.03 -0.04 2.12 2.00 1vlaA1 VAL 106 HG13 -0.53 -0.01 -0.18 -0.04 0.97 0.21 1vlaA1 VAL 106 HG23 -0.33 0.05 -0.07 -0.04 0.95 0.56 1vlaA1 GLU 107 H -0.07 0.72 -0.07 -0.55 8.60 8.64 1vlaA1 GLU 107 HA -0.02 -0.01 0.39 -0.75 4.29 3.89 1vlaA1 GLU 107 HB2 -0.03 0.09 0.16 -0.04 2.09 2.28 1vlaA1 GLU 107 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1vlaA1 GLU 107 HG2 0.04 -0.05 0.02 -0.04 2.34 2.31 1vlaA1 GLU 107 HG3 0.03 0.07 0.05 -0.04 2.34 2.46 1vlaA1 LYS 108 H -0.07 0.52 -0.25 -0.55 8.42 8.07 1vlaA1 LYS 108 HA -0.06 -0.03 0.38 -0.75 4.32 3.86 1vlaA1 LYS 108 HB2 -0.05 0.02 0.12 -0.04 1.87 1.92 1vlaA1 LYS 108 HB3 -0.06 0.15 0.17 -0.04 1.79 2.00 1vlaA1 LYS 108 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1vlaA1 LYS 108 HG3 -0.06 0.02 -0.16 -0.04 1.46 1.22 1vlaA1 LYS 108 HD2 -0.06 -0.10 0.09 -0.04 1.69 1.58 1vlaA1 LYS 108 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1vlaA1 LYS 108 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1vlaA1 LYS 108 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.91 1vlaA1 ALA 109 H -0.10 0.63 -0.08 -0.55 8.40 8.30 1vlaA1 ALA 109 HA -0.12 0.01 0.40 -0.75 4.34 3.87 1vlaA1 ALA 109 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 1vlaA1 VAL 110 H -0.16 0.62 -0.12 -0.55 8.24 8.03 1vlaA1 VAL 110 HA -0.37 0.04 0.44 -0.75 4.13 3.49 1vlaA1 VAL 110 HB -0.18 0.08 0.11 -0.04 2.12 2.08 1vlaA1 VAL 110 HG13 -0.77 -0.02 -0.17 -0.04 0.97 -0.03 1vlaA1 VAL 110 HG23 -0.33 0.04 -0.02 -0.04 0.95 0.59 1vlaA1 GLN 111 H -0.11 0.66 -0.05 -0.55 8.47 8.42 1vlaA1 GLN 111 HA -0.08 -0.01 0.46 -0.75 4.36 3.97 1vlaA1 GLN 111 HB2 -0.05 0.00 0.08 -0.04 2.15 2.14 1vlaA1 GLN 111 HB3 0.01 0.00 0.05 -0.04 2.02 2.03 1vlaA1 GLN 111 HG2 -0.01 0.49 0.02 -0.04 2.40 2.86 1vlaA1 GLN 111 HG3 0.02 -0.08 -0.02 -0.04 2.39 2.27 1vlaA1 GLN 111 HE21 0.21 -0.06 -0.03 -0.04 6.97 7.05 1vlaA1 GLN 111 HE22 0.04 0.10 0.16 -0.04 7.69 7.94 1vlaA1 LEU 112 H -0.18 0.75 -0.13 -0.55 8.37 8.26 1vlaA1 LEU 112 HA -0.24 -0.04 0.51 -0.75 4.35 3.82 1vlaA1 LEU 112 HB2 -0.31 0.18 0.20 -0.04 1.64 1.67 1vlaA1 LEU 112 HB3 -0.73 -0.04 -0.02 -0.04 1.64 0.81 1vlaA1 LEU 112 HG -0.13 0.08 0.07 -0.04 1.64 1.62 1vlaA1 LEU 112 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1vlaA1 LEU 112 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.76 1vlaA1 SER 113 H -0.34 0.64 -0.07 -0.55 8.46 8.14 1vlaA1 SER 113 HA -0.29 0.01 0.44 -0.75 4.49 3.90 1vlaA1 SER 113 HB2 -0.12 0.09 0.11 -0.04 3.95 3.99 1vlaA1 SER 113 HB3 -0.18 0.08 0.15 -0.04 3.93 3.94 1vlaA1 GLN 114 H -0.27 0.64 -0.14 -0.55 8.47 8.15 1vlaA1 GLN 114 HA -0.12 -0.08 0.30 -0.75 4.36 3.72 1vlaA1 GLN 114 HB2 -0.50 0.11 0.14 -0.04 2.15 1.86 1vlaA1 GLN 114 HB3 -0.26 -0.01 -0.03 -0.04 2.02 1.68 1vlaA1 GLN 114 HG2 -0.46 0.02 -0.03 -0.04 2.40 1.89 1vlaA1 GLN 114 HG3 -1.90 -0.03 -0.09 -0.04 2.39 0.34 1vlaA1 GLN 114 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.84 1vlaA1 GLN 114 HE22 0.14 0.02 -0.09 -0.04 7.69 7.72 1vlaA1 GLU 115 H -0.11 0.71 0.05 -0.55 8.60 8.71 1vlaA1 GLU 115 HA 0.02 0.13 0.60 -0.75 4.29 4.29 1vlaA1 GLU 115 HB2 -0.01 0.08 0.03 -0.04 2.09 2.15 1vlaA1 GLU 115 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 1vlaA1 GLU 115 HG2 0.05 -0.07 -0.01 -0.04 2.34 2.26 1vlaA1 GLU 115 HG3 0.09 -0.04 0.01 -0.04 2.34 2.36 1vlaA1 LYS 116 H -0.08 0.39 0.16 -0.55 8.42 8.34 1vlaA1 LYS 116 HA 0.05 0.17 0.93 -0.75 4.32 4.72 1vlaA1 LYS 116 HB2 -0.02 -0.07 0.08 -0.04 1.87 1.82 1vlaA1 LYS 116 HB3 -0.09 0.09 0.23 -0.04 1.79 1.98 1vlaA1 LYS 116 HG2 0.24 0.04 -0.23 -0.04 1.46 1.47 1vlaA1 LYS 116 HG3 0.09 -0.02 0.03 -0.04 1.46 1.51 1vlaA1 TYR 117 H 0.03 0.62 0.21 -0.55 8.29 8.60 1vlaA1 TYR 117 HA -0.00 0.08 0.56 -0.75 4.56 4.45 1vlaA1 TYR 117 HB2 -0.02 0.11 0.19 -0.04 3.06 3.30 1vlaA1 TYR 117 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.98 1vlaA1 TYR 117 HD2 -0.00 -0.02 -0.13 -0.04 7.15 6.95 1vlaA1 TYR 117 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 1vlaA1 CYS 118 H 0.06 0.01 -0.53 -0.55 8.50 7.49 1vlaA1 CYS 118 HA 0.02 0.25 0.27 -0.75 4.58 4.37 1vlaA1 CYS 118 HB2 0.04 0.19 -0.20 -0.04 2.97 2.96 1vlaA1 CYS 118 HB3 0.03 -0.18 0.09 -0.04 2.97 2.87 1vlaA1 SER 119 H 0.06 0.55 -0.08 -0.55 8.46 8.43 1vlaA1 SER 119 HA 0.04 0.14 0.10 -0.75 4.49 4.02 1vlaA1 SER 119 HB2 0.06 -0.04 0.00 -0.04 3.95 3.94 1vlaA1 SER 119 HB3 0.05 -0.01 -0.13 -0.04 3.93 3.80 1vlaA1 VAL 120 H 0.00 -0.01 -0.27 -0.55 8.24 7.42 1vlaA1 VAL 120 HA -0.04 0.21 0.85 -0.75 4.13 4.40 1vlaA1 VAL 120 HB -0.01 -0.05 0.08 -0.04 2.12 2.10 1vlaA1 VAL 120 HG13 -0.06 0.00 -0.09 -0.04 0.97 0.78 1vlaA1 VAL 120 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 1vlaA1 SER 121 H 0.00 0.05 0.01 -0.55 8.46 7.98 1vlaA1 SER 121 HA -0.01 0.13 0.33 -0.75 4.49 4.18 1vlaA1 SER 121 HB2 0.02 0.00 0.07 -0.04 3.95 4.00 1vlaA1 SER 121 HB3 0.02 0.00 0.10 -0.04 3.93 4.00 1vlaA1 ALA 122 H 0.00 0.63 -0.25 -0.55 8.40 8.24 1vlaA1 ALA 122 HA 0.01 0.03 0.50 -0.75 4.34 4.11 1vlaA1 ALA 122 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1vlaA1 ILE 123 H -0.02 0.33 -0.41 -0.55 8.25 7.59 1vlaA1 ILE 123 HA -0.03 0.12 0.72 -0.75 4.18 4.25 1vlaA1 ILE 123 HB -0.05 0.12 0.16 -0.04 1.89 2.08 1vlaA1 ILE 123 HG12 -0.03 -0.03 -0.13 -0.04 1.49 1.26 1vlaA1 ILE 123 HG13 -0.02 0.03 -0.13 -0.04 1.21 1.04 1vlaA1 ILE 123 HG23 -0.06 -0.04 -0.12 -0.04 0.93 0.67 1vlaA1 ILE 123 HD13 -0.03 -0.00 0.02 -0.04 0.88 0.82 1vlaA1 LEU 124 H -0.06 0.48 0.14 -0.55 8.37 8.39 1vlaA1 LEU 124 HA -0.09 0.06 0.54 -0.75 4.35 4.10 1vlaA1 LEU 124 HB2 -0.18 -0.01 0.02 -0.04 1.64 1.43 1vlaA1 LEU 124 HB3 -0.14 -0.02 0.06 -0.04 1.64 1.50 1vlaA1 LEU 124 HG -0.27 0.18 -0.42 -0.04 1.64 1.10 1vlaA1 LEU 124 HD13 -0.51 -0.03 0.01 -0.04 0.93 0.35 1vlaA1 LEU 124 HD23 -0.56 -0.03 -0.07 -0.04 0.89 0.18 1vlaA1 LYS 125 H -0.02 0.12 0.20 -0.55 8.42 8.16 1vlaA1 LYS 125 HA 0.01 0.11 0.56 -0.75 4.32 4.25 1vlaA1 LYS 125 HB2 0.05 -0.06 0.17 -0.04 1.87 1.98 1vlaA1 LYS 125 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 1vlaA1 LYS 125 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 1vlaA1 LYS 125 HG3 0.01 0.08 0.07 -0.04 1.46 1.57 1vlaA1 LYS 125 HD2 0.03 -0.04 0.03 -0.04 1.69 1.66 1vlaA1 LYS 125 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1vlaA1 LYS 125 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1vlaA1 LYS 125 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 1vlaA1 CYS 126 H 0.03 0.32 0.23 -0.55 8.50 8.53 1vlaA1 CYS 126 HA 0.13 0.20 0.52 -0.75 4.58 4.68 1vlaA1 CYS 126 HB2 0.02 0.05 -0.26 -0.04 2.97 2.74 1vlaA1 CYS 126 HB3 0.04 0.13 0.01 -0.04 2.97 3.11 1vlaA1 SER 127 H 0.09 0.42 0.18 -0.55 8.46 8.59 1vlaA1 SER 127 HA 0.04 0.14 0.65 -0.75 4.49 4.56 1vlaA1 SER 127 HB2 0.03 -0.03 0.19 -0.04 3.95 4.10 1vlaA1 SER 127 HB3 0.05 -0.01 0.07 -0.04 3.93 4.00 1vlaA1 SER 128 H 0.06 0.11 -0.36 -0.55 8.46 7.73 1vlaA1 SER 128 HA 0.04 0.07 0.38 -0.75 4.49 4.23 1vlaA1 SER 128 HB2 0.04 -0.05 0.12 -0.04 3.95 4.02 1vlaA1 SER 128 HB3 0.04 0.04 0.07 -0.04 3.93 4.05 1vlaA1 LYS 129 H 0.04 0.08 0.07 -0.55 8.42 8.06 1vlaA1 LYS 129 HA 0.05 0.07 0.52 -0.75 4.32 4.21 1vlaA1 LYS 129 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 1vlaA1 LYS 129 HB3 0.05 -0.04 0.07 -0.04 1.79 1.83 1vlaA1 LYS 129 HG2 0.08 0.28 -0.10 -0.04 1.46 1.68 1vlaA1 LYS 129 HG3 0.06 -0.02 0.09 -0.04 1.46 1.54 1vlaA1 LYS 129 HD2 0.04 -0.05 0.02 -0.04 1.69 1.66 1vlaA1 LYS 129 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1vlaA1 LYS 129 HE2 0.09 0.06 0.01 -0.04 2.99 3.12 1vlaA1 LYS 129 HE3 0.05 0.00 0.02 -0.04 2.99 3.03 1vlaA1 VAL 130 H 0.06 0.10 0.19 -0.55 8.24 8.04 1vlaA1 VAL 130 HA 0.09 0.15 0.58 -0.75 4.13 4.20 1vlaA1 VAL 130 HB 0.08 -0.06 0.14 -0.04 2.12 2.24 1vlaA1 VAL 130 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.81 1vlaA1 VAL 130 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 1vlaA1 THR 131 H 0.15 0.57 0.50 -0.55 8.28 8.95 1vlaA1 THR 131 HA 0.10 0.17 0.91 -0.75 4.39 4.81 1vlaA1 THR 131 HB 0.17 -0.02 0.15 -0.04 4.32 4.58 1vlaA1 THR 131 HG23 0.08 0.06 -0.05 -0.04 1.22 1.26 1vlaA1 TYR 132 H -0.19 0.30 0.27 -0.55 8.29 8.11 1vlaA1 TYR 132 HA -0.38 0.22 0.73 -0.75 4.56 4.36 1vlaA1 TYR 132 HB2 0.27 0.03 0.12 -0.04 3.06 3.44 1vlaA1 TYR 132 HB3 0.10 0.03 -0.02 -0.04 2.98 3.05 1vlaA1 TYR 132 HD2 0.04 0.01 -0.32 -0.04 7.15 6.84 1vlaA1 TYR 132 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.70 1vlaA1 GLU 133 H 0.19 0.56 0.44 -0.55 8.60 9.25 1vlaA1 GLU 133 HA 0.09 0.12 0.74 -0.75 4.29 4.48 1vlaA1 GLU 133 HB2 0.11 0.02 0.04 -0.04 2.09 2.22 1vlaA1 GLU 133 HB3 0.18 0.05 -0.16 -0.04 1.99 2.02 1vlaA1 GLU 133 HG2 0.19 0.04 -0.05 -0.04 2.34 2.48 1vlaA1 GLU 133 HG3 0.13 -0.05 -0.29 -0.04 2.34 2.10 1vlaA1 ILE 134 H 0.09 0.24 0.19 -0.55 8.25 8.22 1vlaA1 ILE 134 HA 0.20 0.32 1.01 -0.75 4.18 4.95 1vlaA1 ILE 134 HB 0.04 -0.04 0.12 -0.04 1.89 1.97 1vlaA1 ILE 134 HG12 0.17 0.08 -0.09 -0.04 1.49 1.61 1vlaA1 ILE 134 HG13 0.18 -0.11 -0.35 -0.04 1.21 0.89 1vlaA1 ILE 134 HG23 -0.19 0.00 -0.15 -0.04 0.93 0.55 1vlaA1 ILE 134 HD13 0.04 -0.00 -0.10 -0.04 0.88 0.77 1vlaA1 VAL 135 H 0.04 0.78 0.41 -0.55 8.24 8.92 1vlaA1 VAL 135 HA -0.03 0.10 0.82 -0.75 4.13 4.26 1vlaA1 VAL 135 HB 0.03 -0.01 0.06 -0.04 2.12 2.15 1vlaA1 VAL 135 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.81 1vlaA1 VAL 135 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.75 1vlaA1 TYR 136 H 0.11 0.17 0.16 -0.55 8.29 8.18 1vlaA1 TYR 136 HA 0.25 0.33 1.02 -0.75 4.56 5.41 1vlaA1 TYR 136 HB2 0.10 -0.06 0.11 -0.04 3.06 3.17 1vlaA1 TYR 136 HB3 0.15 0.10 0.06 -0.04 2.98 3.24 1vlaA1 TYR 136 HD2 0.18 0.04 -0.02 -0.04 7.15 7.30 1vlaA1 TYR 136 HE2 -0.10 0.01 -0.11 -0.04 6.85 6.60 1vlaA1 GLU 137 H 0.24 0.84 0.38 -0.55 8.60 9.50 1vlaA1 GLU 137 HA 0.12 0.09 0.87 -0.75 4.29 4.61 1vlaA1 GLU 137 HB2 0.10 0.08 -0.04 -0.04 2.09 2.19 1vlaA1 GLU 137 HB3 0.08 -0.07 -0.01 -0.04 1.99 1.95 1vlaA1 GLU 137 HG2 0.07 0.01 -0.09 -0.04 2.34 2.29 1vlaA1 GLU 137 HG3 0.09 -0.03 -0.34 -0.04 2.34 2.01 1vlaA1 ASN 138 H 0.08 0.10 0.05 -0.55 8.53 8.21 1vlaA1 ASN 138 HA 0.09 0.29 0.64 -0.75 4.76 5.03 1vlaA1 ASN 138 HB2 0.06 -0.02 0.09 -0.04 2.88 2.97 1vlaA1 ASN 138 HB3 0.05 0.02 0.07 -0.04 2.79 2.89 1vlaA1 ASN 138 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.00 1vlaA1 ASN 138 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73