============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 19 0.900 4.605 -0.897 35.148 -99.200 -91.000 PHE 27 1.000 13.833 11.956 32.101 -99.200 -91.000 TYR 28 0.840 16.059 10.007 28.248 -99.200 -91.000 PHE 32 1.000 15.768 15.156 25.070 -99.200 -91.000 HIS 35 0.900 11.305 21.269 30.785 -99.200 -91.000 PHE 42 1.000 20.280 15.078 27.149 -99.200 -91.000 HIS 77 0.900 25.097 14.248 34.623 -99.200 -91.000 HIS 86 0.900 20.860 22.263 32.637 -99.200 -91.000 TYR 87 0.840 21.632 17.466 38.518 -99.200 -91.000 TRP 114 1.040 9.204 6.925 44.283 -99.200 -91.000 TRP6 114 1.020 11.350 6.089 43.662 -99.200 -91.000 TYR 118 0.840 15.603 14.212 40.563 -99.200 -91.000 PHE 125 1.000 24.391 11.495 39.779 -99.200 -91.000 TYR 133 0.840 30.631 22.037 35.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4vhbB1 LEU 2 HA -0.04 -0.13 0.22 -0.75 4.35 3.65 4vhbB1 LEU 2 HB2 -0.05 0.04 0.05 -0.04 1.64 1.64 4vhbB1 LEU 2 HB3 -0.06 -0.01 -0.14 -0.04 1.64 1.39 4vhbB1 LEU 2 HG -0.09 -0.05 -0.09 -0.04 1.64 1.37 4vhbB1 LEU 2 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 4vhbB1 LEU 2 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 4vhbB1 ASP 3 H -0.03 0.06 0.10 -0.55 8.40 7.98 4vhbB1 ASP 3 HA -0.03 0.22 0.69 -0.75 4.63 4.76 4vhbB1 ASP 3 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.79 4vhbB1 ASP 3 HB3 -0.02 0.11 0.10 -0.04 2.70 2.85 4vhbB1 GLN 4 H -0.02 0.20 0.18 -0.55 8.47 8.28 4vhbB1 GLN 4 HA -0.04 0.13 0.46 -0.75 4.36 4.16 4vhbB1 GLN 4 HB2 -0.02 0.07 0.16 -0.04 2.15 2.32 4vhbB1 GLN 4 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 4vhbB1 GLN 4 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.37 4vhbB1 GLN 4 HG3 -0.03 -0.07 0.07 -0.04 2.39 2.32 4vhbB1 GLN 4 HE21 -0.02 0.04 0.00 -0.04 6.97 6.96 4vhbB1 GLN 4 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.62 4vhbB1 GLN 5 H -0.02 0.13 -0.09 -0.55 8.47 7.94 4vhbB1 GLN 5 HA -0.02 0.09 0.26 -0.75 4.36 3.94 4vhbB1 GLN 5 HB2 -0.01 0.03 0.10 -0.04 2.15 2.22 4vhbB1 GLN 5 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 4vhbB1 GLN 5 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.34 4vhbB1 GLN 5 HG3 -0.02 0.00 -0.10 -0.04 2.39 2.23 4vhbB1 GLN 5 HE21 0.00 0.04 -0.02 -0.04 6.97 6.96 4vhbB1 GLN 5 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 4vhbB1 THR 6 H -0.05 0.12 -0.61 -0.55 8.28 7.19 4vhbB1 THR 6 HA -0.08 0.05 0.31 -0.75 4.39 3.90 4vhbB1 THR 6 HB -0.07 0.23 0.11 -0.04 4.32 4.56 4vhbB1 THR 6 HG23 -0.13 0.00 -0.06 -0.04 1.22 0.99 4vhbB1 ILE 7 H -0.07 0.50 0.01 -0.55 8.25 8.14 4vhbB1 ILE 7 HA -0.13 0.04 0.39 -0.75 4.18 3.72 4vhbB1 ILE 7 HB -0.05 0.02 0.13 -0.04 1.89 1.95 4vhbB1 ILE 7 HG12 -0.08 -0.02 -0.06 -0.04 1.49 1.30 4vhbB1 ILE 7 HG13 -0.06 0.18 -0.17 -0.04 1.21 1.12 4vhbB1 ILE 7 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 4vhbB1 ILE 7 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.73 4vhbB1 ASN 8 H -0.05 0.87 -0.24 -0.55 8.53 8.57 4vhbB1 ASN 8 HA -0.03 0.00 0.28 -0.75 4.76 4.26 4vhbB1 ASN 8 HB2 -0.02 0.07 0.11 -0.04 2.88 3.00 4vhbB1 ASN 8 HB3 -0.01 -0.04 -0.04 -0.04 2.79 2.66 4vhbB1 ASN 8 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.87 4vhbB1 ASN 8 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.61 4vhbB1 ILE 9 H -0.06 0.63 -0.09 -0.55 8.25 8.17 4vhbB1 ILE 9 HA 0.01 -0.00 0.47 -0.75 4.18 3.90 4vhbB1 ILE 9 HB -0.11 0.12 0.14 -0.04 1.89 2.01 4vhbB1 ILE 9 HG12 0.01 -0.06 0.01 -0.04 1.49 1.41 4vhbB1 ILE 9 HG13 -0.02 0.23 0.09 -0.04 1.21 1.47 4vhbB1 ILE 9 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 4vhbB1 ILE 9 HD13 0.00 -0.05 -0.15 -0.04 0.88 0.64 4vhbB1 ILE 10 H -0.19 0.53 -0.24 -0.55 8.25 7.79 4vhbB1 ILE 10 HA -0.52 -0.01 0.39 -0.75 4.18 3.28 4vhbB1 ILE 10 HB -0.26 0.09 0.18 -0.04 1.89 1.86 4vhbB1 ILE 10 HG12 -0.42 0.24 -0.02 -0.04 1.49 1.25 4vhbB1 ILE 10 HG13 -0.50 -0.04 -0.03 -0.04 1.21 0.60 4vhbB1 ILE 10 HG23 -0.38 -0.01 -0.16 -0.04 0.93 0.34 4vhbB1 ILE 10 HD13 -1.61 0.01 -0.21 -0.04 0.88 -0.97 4vhbB1 LYS 11 H -0.07 0.72 0.03 -0.55 8.42 8.54 4vhbB1 LYS 11 HA 0.02 0.03 0.37 -0.75 4.32 3.98 4vhbB1 LYS 11 HB2 -0.02 0.07 0.15 -0.04 1.87 2.03 4vhbB1 LYS 11 HB3 0.00 -0.04 0.05 -0.04 1.79 1.77 4vhbB1 LYS 11 HG2 -0.01 0.04 0.09 -0.04 1.46 1.54 4vhbB1 LYS 11 HG3 -0.04 0.02 0.07 -0.04 1.46 1.47 4vhbB1 LYS 11 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 4vhbB1 LYS 11 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 4vhbB1 LYS 11 HE2 -0.00 0.08 0.05 -0.04 2.99 3.07 4vhbB1 LYS 11 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 4vhbB1 ALA 12 H 0.02 0.48 -0.26 -0.55 8.40 8.10 4vhbB1 ALA 12 HA 0.05 0.05 0.52 -0.75 4.34 4.21 4vhbB1 ALA 12 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 4vhbB1 THR 13 H 0.16 0.54 -0.14 -0.55 8.28 8.30 4vhbB1 THR 13 HA 0.13 0.14 1.03 -0.75 4.39 4.95 4vhbB1 THR 13 HB 0.25 -0.10 0.01 -0.04 4.32 4.43 4vhbB1 THR 13 HG23 0.15 -0.02 -0.01 -0.04 1.22 1.31 4vhbB1 VAL 14 H 0.29 0.61 -0.00 -0.55 8.24 8.58 4vhbB1 VAL 14 HA 0.30 -0.02 0.61 -0.75 4.13 4.26 4vhbB1 VAL 14 HB 0.50 0.04 0.09 -0.04 2.12 2.71 4vhbB1 VAL 14 HG13 0.13 0.05 0.02 -0.04 0.97 1.14 4vhbB1 VAL 14 HG23 0.19 -0.01 -0.03 -0.04 0.95 1.06 4vhbB1 PRO 15 HA 0.05 0.02 0.27 -0.51 4.44 4.27 4vhbB1 PRO 15 HB2 0.05 0.06 -0.03 -0.04 2.28 2.31 4vhbB1 PRO 15 HB3 0.04 0.00 0.05 -0.04 2.02 2.08 4vhbB1 PRO 15 HG2 0.05 0.11 0.06 -0.04 2.03 2.21 4vhbB1 PRO 15 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 4vhbB1 PRO 15 HD2 0.10 0.18 -0.40 -0.04 3.68 3.52 4vhbB1 PRO 15 HD3 0.12 0.20 -0.02 -0.04 3.65 3.91 4vhbB1 VAL 16 H 0.08 0.21 -0.43 -0.55 8.24 7.56 4vhbB1 VAL 16 HA 0.07 0.05 0.43 -0.75 4.13 3.92 4vhbB1 VAL 16 HB 0.06 0.13 0.08 -0.04 2.12 2.34 4vhbB1 VAL 16 HG13 0.11 -0.02 -0.08 -0.04 0.97 0.93 4vhbB1 VAL 16 HG23 0.07 -0.00 0.10 -0.04 0.95 1.07 4vhbB1 LEU 17 H 0.03 0.58 -0.09 -0.55 8.37 8.34 4vhbB1 LEU 17 HA -0.03 0.02 0.45 -0.75 4.35 4.04 4vhbB1 LEU 17 HB2 -0.12 0.13 0.21 -0.04 1.64 1.82 4vhbB1 LEU 17 HB3 -0.24 -0.09 -0.01 -0.04 1.64 1.26 4vhbB1 LEU 17 HG -0.18 0.20 0.01 -0.04 1.64 1.62 4vhbB1 LEU 17 HD13 -1.22 -0.03 -0.06 -0.04 0.93 -0.41 4vhbB1 LEU 17 HD23 -0.27 -0.01 -0.05 -0.04 0.89 0.51 4vhbB1 LYS 18 H 0.02 0.74 -0.05 -0.55 8.42 8.58 4vhbB1 LYS 18 HA 0.00 -0.05 0.32 -0.75 4.32 3.84 4vhbB1 LYS 18 HB2 0.03 0.09 0.06 -0.04 1.87 2.01 4vhbB1 LYS 18 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 4vhbB1 LYS 18 HG2 0.03 -0.07 -0.02 -0.04 1.46 1.35 4vhbB1 LYS 18 HG3 0.05 0.11 -0.07 -0.04 1.46 1.51 4vhbB1 LYS 18 HD2 0.04 0.01 -0.10 -0.04 1.69 1.61 4vhbB1 LYS 18 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 4vhbB1 LYS 18 HE2 0.06 -0.05 -0.22 -0.04 2.99 2.73 4vhbB1 LYS 18 HE3 0.09 0.03 -0.17 -0.04 2.99 2.90 4vhbB1 GLU 19 H 0.02 0.41 -0.52 -0.55 8.60 7.96 4vhbB1 GLU 19 HA -0.06 -0.02 0.34 -0.75 4.29 3.80 4vhbB1 GLU 19 HB2 -0.03 0.09 0.17 -0.04 2.09 2.28 4vhbB1 GLU 19 HB3 -0.07 0.21 0.12 -0.04 1.99 2.22 4vhbB1 GLU 19 HG2 -0.25 -0.02 -0.02 -0.04 2.34 2.01 4vhbB1 GLU 19 HG3 -0.21 -0.06 0.04 -0.04 2.34 2.08 4vhbB1 HIS 20 H 0.11 0.45 -0.29 -0.55 8.41 8.13 4vhbB1 HIS 20 HA -0.02 0.15 0.92 -0.75 4.63 4.93 4vhbB1 HIS 20 HB2 -0.05 0.13 0.11 -0.04 3.26 3.41 4vhbB1 HIS 20 HB3 -0.04 -0.18 0.23 -0.04 3.20 3.17 4vhbB1 HIS 20 HD2 -0.03 0.33 0.05 -0.04 6.97 7.28 4vhbB1 HIS 20 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 4vhbB1 GLY 21 H 0.01 0.58 -0.56 -0.55 8.43 7.91 4vhbB1 GLY 21 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 4vhbB1 GLY 21 HA3 0.01 0.11 0.26 -0.51 4.01 3.87 4vhbB1 VAL 22 H 0.01 0.23 -0.20 -0.55 8.24 7.73 4vhbB1 VAL 22 HA 0.03 0.04 0.33 -0.75 4.13 3.78 4vhbB1 VAL 22 HB 0.01 0.02 0.10 -0.04 2.12 2.22 4vhbB1 VAL 22 HG13 0.02 0.02 -0.01 -0.04 0.97 0.95 4vhbB1 VAL 22 HG23 0.02 0.00 0.04 -0.04 0.95 0.98 4vhbB1 THR 23 H 0.05 0.29 -0.36 -0.55 8.28 7.71 4vhbB1 THR 23 HA 0.03 0.04 0.25 -0.75 4.39 3.96 4vhbB1 THR 23 HB 0.07 0.20 0.18 -0.04 4.32 4.73 4vhbB1 THR 23 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 4vhbB1 ILE 24 H 0.01 0.50 0.02 -0.55 8.25 8.23 4vhbB1 ILE 24 HA -0.03 0.03 0.41 -0.75 4.18 3.83 4vhbB1 ILE 24 HB -0.04 0.05 0.07 -0.04 1.89 1.93 4vhbB1 ILE 24 HG12 -0.11 0.02 -0.14 -0.04 1.49 1.22 4vhbB1 ILE 24 HG13 -0.04 0.08 0.00 -0.04 1.21 1.21 4vhbB1 ILE 24 HG23 -0.13 -0.03 -0.20 -0.04 0.93 0.53 4vhbB1 ILE 24 HD13 -0.13 0.01 -0.11 -0.04 0.88 0.62 4vhbB1 THR 25 H 0.03 0.79 -0.13 -0.55 8.28 8.41 4vhbB1 THR 25 HA 0.08 -0.13 0.36 -0.75 4.39 3.95 4vhbB1 THR 25 HB 0.08 0.15 0.14 -0.04 4.32 4.65 4vhbB1 THR 25 HG23 0.22 -0.02 -0.09 -0.04 1.22 1.29 4vhbB1 THR 26 H 0.08 0.59 -0.09 -0.55 8.28 8.31 4vhbB1 THR 26 HA 0.14 0.03 0.43 -0.75 4.39 4.23 4vhbB1 THR 26 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 4vhbB1 THR 26 HG23 0.05 0.01 0.06 -0.04 1.22 1.30 4vhbB1 THR 27 H 0.04 0.60 -0.02 -0.55 8.28 8.35 4vhbB1 THR 27 HA -0.00 0.01 0.47 -0.75 4.39 4.11 4vhbB1 THR 27 HB 0.01 0.10 0.21 -0.04 4.32 4.61 4vhbB1 THR 27 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.07 4vhbB1 PHE 28 H 0.10 0.68 -0.08 -0.55 8.34 8.49 4vhbB1 PHE 28 HA -0.17 0.06 0.46 -0.75 4.62 4.22 4vhbB1 PHE 28 HB2 -0.20 -0.00 0.08 -0.04 3.15 2.99 4vhbB1 PHE 28 HB3 -0.24 0.12 0.17 -0.04 3.06 3.07 4vhbB1 PHE 28 HD2 -0.76 0.05 -0.27 -0.04 7.28 6.26 4vhbB1 PHE 28 HE2 -0.67 0.03 -0.04 -0.04 7.38 6.66 4vhbB1 PHE 28 HZ -0.30 0.00 -0.07 -0.04 7.32 6.91 4vhbB1 TYR 29 H 0.05 0.55 -0.07 -0.55 8.29 8.27 4vhbB1 TYR 29 HA -0.87 -0.02 0.41 -0.75 4.56 3.33 4vhbB1 TYR 29 HB2 -0.04 0.11 0.16 -0.04 3.06 3.25 4vhbB1 TYR 29 HB3 -0.11 0.01 0.02 -0.04 2.98 2.86 4vhbB1 TYR 29 HD2 -0.30 0.11 0.03 -0.04 7.15 6.95 4vhbB1 TYR 29 HE2 0.07 -0.05 -0.12 -0.04 6.85 6.71 4vhbB1 LYS 30 H -0.02 0.53 -0.17 -0.55 8.42 8.21 4vhbB1 LYS 30 HA 0.02 0.02 0.36 -0.75 4.32 3.96 4vhbB1 LYS 30 HB2 0.01 0.10 0.17 -0.04 1.87 2.10 4vhbB1 LYS 30 HB3 -0.03 0.06 0.21 -0.04 1.79 1.99 4vhbB1 LYS 30 HG2 -0.02 -0.03 -0.16 -0.04 1.46 1.21 4vhbB1 LYS 30 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 4vhbB1 LYS 30 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 4vhbB1 LYS 30 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 4vhbB1 LYS 30 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 4vhbB1 LYS 30 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 4vhbB1 ASN 31 H -0.14 0.67 -0.05 -0.55 8.53 8.46 4vhbB1 ASN 31 HA -0.08 0.00 0.47 -0.75 4.76 4.40 4vhbB1 ASN 31 HB2 -0.15 0.12 0.15 -0.04 2.88 2.96 4vhbB1 ASN 31 HB3 -0.08 -0.07 0.03 -0.04 2.79 2.62 4vhbB1 ASN 31 HD21 -0.04 -0.05 -0.02 -0.04 7.03 6.88 4vhbB1 ASN 31 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.61 4vhbB1 LEU 32 H -0.51 0.67 -0.12 -0.55 8.37 7.86 4vhbB1 LEU 32 HA -0.18 -0.02 0.42 -0.75 4.35 3.82 4vhbB1 LEU 32 HB2 -1.26 0.01 0.07 -0.04 1.64 0.42 4vhbB1 LEU 32 HB3 -1.13 0.06 0.11 -0.04 1.64 0.64 4vhbB1 LEU 32 HG -0.51 0.04 -0.41 -0.04 1.64 0.72 4vhbB1 LEU 32 HD13 -0.28 -0.02 -0.06 -0.04 0.93 0.53 4vhbB1 LEU 32 HD23 -0.79 -0.02 -0.09 -0.04 0.89 -0.05 4vhbB1 PHE 33 H -0.38 0.63 -0.12 -0.55 8.34 7.92 4vhbB1 PHE 33 HA -0.07 0.07 0.49 -0.75 4.62 4.35 4vhbB1 PHE 33 HB2 -0.10 0.11 0.11 -0.04 3.15 3.24 4vhbB1 PHE 33 HB3 -0.08 -0.04 0.03 -0.04 3.06 2.93 4vhbB1 PHE 33 HD2 -0.12 0.02 -0.05 -0.04 7.28 7.09 4vhbB1 PHE 33 HE2 -0.40 0.00 -0.07 -0.04 7.38 6.87 4vhbB1 PHE 33 HZ -1.70 -0.03 -0.01 -0.04 7.32 5.53 4vhbB1 ALA 34 H -0.01 0.47 -0.14 -0.55 8.40 8.19 4vhbB1 ALA 34 HA 0.01 0.05 0.49 -0.75 4.34 4.14 4vhbB1 ALA 34 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 4vhbB1 LYS 35 H -0.09 0.58 -0.04 -0.55 8.42 8.31 4vhbB1 LYS 35 HA -0.20 0.07 0.67 -0.75 4.32 4.11 4vhbB1 LYS 35 HB2 -0.27 0.14 0.12 -0.04 1.87 1.82 4vhbB1 LYS 35 HB3 -0.56 -0.09 0.10 -0.04 1.79 1.19 4vhbB1 LYS 35 HG2 -0.13 -0.04 0.04 -0.04 1.46 1.28 4vhbB1 LYS 35 HG3 -0.10 -0.01 0.08 -0.04 1.46 1.39 4vhbB1 LYS 35 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.63 4vhbB1 LYS 35 HD3 -0.07 -0.05 0.01 -0.04 1.68 1.54 4vhbB1 LYS 35 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.88 4vhbB1 LYS 35 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.91 4vhbB1 HIS 36 H 0.00 0.36 -0.46 -0.55 8.41 7.77 4vhbB1 HIS 36 HA 0.02 0.12 0.89 -0.75 4.63 4.90 4vhbB1 HIS 36 HB2 -0.01 0.16 0.19 -0.04 3.26 3.56 4vhbB1 HIS 36 HB3 0.04 -0.12 0.13 -0.04 3.20 3.19 4vhbB1 HIS 36 HD2 -0.12 0.12 0.04 -0.04 6.97 6.97 4vhbB1 HIS 36 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 4vhbB1 PRO 37 HA 0.09 0.13 0.43 -0.51 4.44 4.57 4vhbB1 PRO 37 HB2 0.03 -0.02 -0.01 -0.04 2.28 2.23 4vhbB1 PRO 37 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 4vhbB1 PRO 37 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 4vhbB1 PRO 37 HG3 0.00 0.19 0.09 -0.04 2.03 2.27 4vhbB1 PRO 37 HD2 -0.00 0.04 0.02 -0.04 3.68 3.70 4vhbB1 PRO 37 HD3 -0.04 0.24 -0.56 -0.04 3.65 3.25 4vhbB1 GLU 38 H 0.10 0.09 -0.48 -0.55 8.60 7.77 4vhbB1 GLU 38 HA 0.07 0.08 0.32 -0.75 4.29 4.01 4vhbB1 GLU 38 HB2 0.08 0.01 0.10 -0.04 2.09 2.24 4vhbB1 GLU 38 HB3 0.07 -0.01 0.07 -0.04 1.99 2.07 4vhbB1 GLU 38 HG2 0.15 0.04 -0.25 -0.04 2.34 2.24 4vhbB1 GLU 38 HG3 0.11 -0.02 -0.04 -0.04 2.34 2.35 4vhbB1 VAL 39 H 0.17 0.57 -0.28 -0.55 8.24 8.15 4vhbB1 VAL 39 HA 0.11 0.20 0.85 -0.75 4.13 4.54 4vhbB1 VAL 39 HB 0.15 -0.05 0.08 -0.04 2.12 2.26 4vhbB1 VAL 39 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.93 4vhbB1 VAL 39 HG23 0.27 0.07 -0.12 -0.04 0.95 1.13 4vhbB1 ARG 40 H 0.14 0.35 -0.15 -0.55 8.46 8.24 4vhbB1 ARG 40 HA -0.02 -0.03 0.44 -0.75 4.34 3.97 4vhbB1 ARG 40 HB2 -0.01 0.21 0.21 -0.04 1.90 2.27 4vhbB1 ARG 40 HB3 -0.14 -0.06 0.04 -0.04 1.80 1.59 4vhbB1 ARG 40 HG2 -0.49 -0.07 0.09 -0.04 1.67 1.16 4vhbB1 ARG 40 HG3 0.09 0.01 0.15 -0.04 1.67 1.88 4vhbB1 ARG 40 HD2 -0.05 0.02 0.10 -0.04 3.22 3.25 4vhbB1 ARG 40 HD3 -0.15 -0.06 0.04 -0.04 3.22 3.01 4vhbB1 PRO 41 HA 0.02 0.02 0.33 -0.51 4.44 4.31 4vhbB1 PRO 41 HB2 0.04 0.07 -0.14 -0.04 2.28 2.21 4vhbB1 PRO 41 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 4vhbB1 PRO 41 HG2 0.04 0.06 0.01 -0.04 2.03 2.11 4vhbB1 PRO 41 HG3 0.02 -0.03 0.03 -0.04 2.03 2.01 4vhbB1 PRO 41 HD2 0.08 0.23 -0.48 -0.04 3.68 3.48 4vhbB1 PRO 41 HD3 0.04 0.19 -0.00 -0.04 3.65 3.84 4vhbB1 LEU 42 H 0.13 0.44 -0.40 -0.55 8.37 7.98 4vhbB1 LEU 42 HA -0.01 0.11 0.51 -0.75 4.35 4.20 4vhbB1 LEU 42 HB2 -0.08 0.04 0.04 -0.04 1.64 1.60 4vhbB1 LEU 42 HB3 -0.24 -0.04 0.00 -0.04 1.64 1.32 4vhbB1 LEU 42 HG 0.01 0.00 0.07 -0.04 1.64 1.69 4vhbB1 LEU 42 HD13 -0.20 -0.04 -0.06 -0.04 0.93 0.58 4vhbB1 LEU 42 HD23 0.02 0.07 0.01 -0.04 0.89 0.95 4vhbB1 PHE 43 H 0.37 0.39 -0.29 -0.55 8.34 8.26 4vhbB1 PHE 43 HA 0.04 0.18 0.67 -0.75 4.62 4.75 4vhbB1 PHE 43 HB2 -0.06 0.10 0.12 -0.04 3.15 3.27 4vhbB1 PHE 43 HB3 0.03 -0.05 0.08 -0.04 3.06 3.08 4vhbB1 PHE 43 HD2 0.15 0.10 -0.01 -0.04 7.28 7.48 4vhbB1 PHE 43 HE2 0.22 -0.07 -0.08 -0.04 7.38 7.42 4vhbB1 PHE 43 HZ 0.11 -0.08 -0.08 -0.04 7.32 7.23 4vhbB1 LEU 51 HA -0.02 -0.03 0.15 -0.75 4.35 3.70 4vhbB1 LEU 51 HB2 -0.01 -0.01 -0.03 -0.04 1.64 1.55 4vhbB1 LEU 51 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 4vhbB1 LEU 51 HG -0.01 0.00 0.04 -0.04 1.64 1.63 4vhbB1 LEU 51 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 4vhbB1 LEU 51 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 4vhbB1 GLU 52 H -0.02 0.19 0.12 -0.55 8.60 8.35 4vhbB1 GLU 52 HA -0.01 0.13 0.86 -0.75 4.29 4.51 4vhbB1 GLU 52 HB2 -0.00 -0.01 0.22 -0.04 2.09 2.25 4vhbB1 GLU 52 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 4vhbB1 GLU 52 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 4vhbB1 GLU 52 HG3 -0.00 0.00 -0.11 -0.04 2.34 2.19 4vhbB1 GLN 53 H -0.04 0.34 0.10 -0.55 8.47 8.33 4vhbB1 GLN 53 HA -0.07 0.15 0.68 -0.75 4.36 4.36 4vhbB1 GLN 53 HB2 -0.07 -0.02 0.04 -0.04 2.15 2.05 4vhbB1 GLN 53 HB3 -0.11 0.03 0.05 -0.04 2.02 1.95 4vhbB1 GLN 53 HG2 -0.04 -0.03 -0.46 -0.04 2.40 1.83 4vhbB1 GLN 53 HG3 -0.04 -0.03 -0.08 -0.04 2.39 2.20 4vhbB1 GLN 53 HE21 -0.08 0.00 0.00 -0.04 6.97 6.85 4vhbB1 GLN 53 HE22 -0.05 -0.03 -0.22 -0.04 7.69 7.35 4vhbB1 PRO 54 HA -0.01 0.06 0.51 -0.51 4.44 4.49 4vhbB1 PRO 54 HB2 0.09 -0.13 -0.00 -0.04 2.28 2.20 4vhbB1 PRO 54 HB3 0.27 0.10 0.08 -0.04 2.02 2.43 4vhbB1 PRO 54 HG2 -0.72 -0.02 0.04 -0.04 2.03 1.29 4vhbB1 PRO 54 HG3 -0.09 0.09 0.06 -0.04 2.03 2.04 4vhbB1 PRO 54 HD2 -0.17 0.09 0.21 -0.04 3.68 3.77 4vhbB1 PRO 54 HD3 -0.05 0.21 0.16 -0.04 3.65 3.93 4vhbB1 LYS 55 H 0.02 -0.08 0.21 -0.55 8.42 8.02 4vhbB1 LYS 55 HA -0.07 0.24 0.85 -0.75 4.32 4.58 4vhbB1 LYS 55 HB2 0.03 -0.00 -0.13 -0.04 1.87 1.72 4vhbB1 LYS 55 HB3 0.05 -0.04 0.04 -0.04 1.79 1.80 4vhbB1 LYS 55 HG2 -0.06 0.16 -0.54 -0.04 1.46 0.97 4vhbB1 LYS 55 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.31 4vhbB1 LYS 55 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 4vhbB1 LYS 55 HD3 -0.05 0.01 0.03 -0.04 1.68 1.62 4vhbB1 LYS 55 HE2 -0.13 0.11 -0.28 -0.04 2.99 2.65 4vhbB1 LYS 55 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.84 4vhbB1 ALA 56 H 0.16 0.02 0.17 -0.55 8.40 8.19 4vhbB1 ALA 56 HA 0.12 0.44 1.71 -0.75 4.34 5.86 4vhbB1 ALA 56 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 4vhbB1 LEU 57 H 0.32 0.13 -0.17 -0.55 8.37 8.11 4vhbB1 LEU 57 HA 0.02 0.08 0.19 -0.75 4.35 3.89 4vhbB1 LEU 57 HB2 0.13 0.06 0.01 -0.04 1.64 1.80 4vhbB1 LEU 57 HB3 -0.25 -0.02 0.01 -0.04 1.64 1.33 4vhbB1 LEU 57 HG -0.32 0.06 -0.11 -0.04 1.64 1.23 4vhbB1 LEU 57 HD13 -1.18 -0.00 -0.38 -0.04 0.93 -0.67 4vhbB1 LEU 57 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.66 4vhbB1 ALA 58 H -0.21 0.18 -0.08 -0.55 8.40 7.74 4vhbB1 ALA 58 HA -0.31 0.09 0.49 -0.75 4.34 3.86 4vhbB1 ALA 58 HB3 -0.26 0.04 -0.03 -0.04 1.41 1.12 4vhbB1 MET 59 H -0.01 0.20 -0.25 -0.55 8.47 7.86 4vhbB1 MET 59 HA -0.01 0.08 0.37 -0.75 4.52 4.21 4vhbB1 MET 59 HB2 0.03 0.09 0.05 -0.04 2.15 2.28 4vhbB1 MET 59 HB3 0.02 0.02 0.03 -0.04 2.03 2.06 4vhbB1 MET 59 HG2 0.02 -0.04 -0.01 -0.04 2.63 2.56 4vhbB1 MET 59 HG3 0.03 0.06 -0.01 -0.04 2.56 2.59 4vhbB1 MET 59 HE3 -0.04 0.02 -0.28 -0.04 2.10 1.76 4vhbB1 THR 60 H 0.02 0.42 -0.22 -0.55 8.28 7.95 4vhbB1 THR 60 HA 0.06 0.05 0.48 -0.75 4.39 4.23 4vhbB1 THR 60 HB 0.04 0.07 0.06 -0.04 4.32 4.44 4vhbB1 THR 60 HG23 0.13 -0.01 -0.09 -0.04 1.22 1.21 4vhbB1 VAL 61 H 0.00 0.51 -0.17 -0.55 8.24 8.04 4vhbB1 VAL 61 HA 0.12 0.03 0.43 -0.75 4.13 3.97 4vhbB1 VAL 61 HB 0.01 0.09 0.13 -0.04 2.12 2.31 4vhbB1 VAL 61 HG13 0.28 -0.01 -0.08 -0.04 0.97 1.11 4vhbB1 VAL 61 HG23 0.07 0.05 0.01 -0.04 0.95 1.03 4vhbB1 LEU 62 H 0.04 0.41 -0.31 -0.55 8.37 7.96 4vhbB1 LEU 62 HA 0.22 0.01 0.22 -0.75 4.35 4.05 4vhbB1 LEU 62 HB2 0.03 0.14 0.12 -0.04 1.64 1.89 4vhbB1 LEU 62 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.59 4vhbB1 LEU 62 HG -0.05 0.27 0.04 -0.04 1.64 1.86 4vhbB1 LEU 62 HD13 -0.07 -0.02 -0.19 -0.04 0.93 0.61 4vhbB1 LEU 62 HD23 -0.19 -0.02 -0.07 -0.04 0.89 0.57 4vhbB1 ALA 63 H 0.08 0.48 -0.23 -0.55 8.40 8.18 4vhbB1 ALA 63 HA 0.07 0.03 0.48 -0.75 4.34 4.17 4vhbB1 ALA 63 HB3 0.06 0.04 0.09 -0.04 1.41 1.55 4vhbB1 ALA 64 H 0.11 0.54 -0.21 -0.55 8.40 8.30 4vhbB1 ALA 64 HA 0.07 0.03 0.42 -0.75 4.34 4.10 4vhbB1 ALA 64 HB3 0.14 0.02 0.05 -0.04 1.41 1.58 4vhbB1 ALA 65 H 0.15 0.51 -0.26 -0.55 8.40 8.25 4vhbB1 ALA 65 HA 0.02 0.00 0.32 -0.75 4.34 3.93 4vhbB1 ALA 65 HB3 0.22 0.03 0.04 -0.04 1.41 1.65 4vhbB1 GLN 66 H 0.10 0.47 -0.30 -0.55 8.47 8.20 4vhbB1 GLN 66 HA 0.06 0.01 0.41 -0.75 4.36 4.09 4vhbB1 GLN 66 HB2 0.08 0.01 0.12 -0.04 2.15 2.33 4vhbB1 GLN 66 HB3 0.06 0.24 0.15 -0.04 2.02 2.43 4vhbB1 GLN 66 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.36 4vhbB1 GLN 66 HG3 0.03 -0.01 -0.15 -0.04 2.39 2.22 4vhbB1 GLN 66 HE21 0.03 0.01 0.06 -0.04 6.97 7.03 4vhbB1 GLN 66 HE22 0.03 -0.02 0.04 -0.04 7.69 7.69 4vhbB1 ASN 67 H 0.04 0.30 -0.63 -0.55 8.53 7.69 4vhbB1 ASN 67 HA 0.01 0.10 0.69 -0.75 4.76 4.80 4vhbB1 ASN 67 HB2 0.02 0.14 0.10 -0.04 2.88 3.11 4vhbB1 ASN 67 HB3 0.00 -0.07 0.06 -0.04 2.79 2.74 4vhbB1 ASN 67 HD21 0.03 -0.09 -0.04 -0.04 7.03 6.88 4vhbB1 ASN 67 HD22 0.04 0.68 0.16 -0.04 7.74 8.57 4vhbB1 ILE 68 H -0.01 0.52 -0.54 -0.55 8.25 7.67 4vhbB1 ILE 68 HA -0.02 0.03 0.19 -0.75 4.18 3.63 4vhbB1 ILE 68 HB -0.06 0.18 0.20 -0.04 1.89 2.16 4vhbB1 ILE 68 HG12 -0.11 -0.06 0.01 -0.04 1.49 1.29 4vhbB1 ILE 68 HG13 -0.06 -0.02 0.01 -0.04 1.21 1.10 4vhbB1 ILE 68 HG23 -0.07 -0.01 -0.06 -0.04 0.93 0.75 4vhbB1 ILE 68 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 4vhbB1 GLU 69 H -0.02 0.13 -0.47 -0.55 8.60 7.70 4vhbB1 GLU 69 HA -0.03 0.13 0.64 -0.75 4.29 4.27 4vhbB1 GLU 69 HB2 -0.02 0.03 -0.03 -0.04 2.09 2.03 4vhbB1 GLU 69 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 4vhbB1 GLU 69 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.26 4vhbB1 GLU 69 HG3 -0.03 0.01 -0.04 -0.04 2.34 2.24 4vhbB1 ASN 70 H -0.02 0.71 -0.31 -0.55 8.53 8.37 4vhbB1 ASN 70 HA -0.02 0.12 0.64 -0.75 4.76 4.75 4vhbB1 ASN 70 HB2 -0.01 0.07 -0.19 -0.04 2.88 2.71 4vhbB1 ASN 70 HB3 -0.01 -0.01 0.12 -0.04 2.79 2.85 4vhbB1 ASN 70 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 4vhbB1 ASN 70 HD22 -0.02 0.12 0.13 -0.04 7.74 7.93 4vhbB1 LEU 71 H -0.02 0.20 -0.06 -0.55 8.37 7.94 4vhbB1 LEU 71 HA -0.02 0.11 0.49 -0.75 4.35 4.17 4vhbB1 LEU 71 HB2 -0.04 0.03 0.09 -0.04 1.64 1.68 4vhbB1 LEU 71 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.54 4vhbB1 LEU 71 HG -0.02 0.09 -0.02 -0.04 1.64 1.64 4vhbB1 LEU 71 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 4vhbB1 LEU 71 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 4vhbB1 PRO 72 HA -0.05 0.04 0.29 -0.51 4.44 4.22 4vhbB1 PRO 72 HB2 -0.03 0.06 0.02 -0.04 2.28 2.29 4vhbB1 PRO 72 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 4vhbB1 PRO 72 HG2 -0.03 0.07 0.03 -0.04 2.03 2.07 4vhbB1 PRO 72 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 4vhbB1 PRO 72 HD2 -0.02 0.06 -0.16 -0.04 3.68 3.51 4vhbB1 PRO 72 HD3 -0.03 0.07 0.07 -0.04 3.65 3.72 4vhbB1 ALA 73 H -0.02 0.46 -0.42 -0.55 8.40 7.88 4vhbB1 ALA 73 HA -0.02 0.00 0.32 -0.75 4.34 3.90 4vhbB1 ALA 73 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 4vhbB1 ILE 74 H -0.03 0.57 -0.18 -0.55 8.25 8.06 4vhbB1 ILE 74 HA -0.01 0.21 1.04 -0.75 4.18 4.66 4vhbB1 ILE 74 HB 0.00 -0.10 0.16 -0.04 1.89 1.91 4vhbB1 ILE 74 HG12 -0.02 0.16 0.14 -0.04 1.49 1.73 4vhbB1 ILE 74 HG13 -0.06 -0.04 -0.12 -0.04 1.21 0.95 4vhbB1 ILE 74 HG23 0.01 0.03 -0.09 -0.04 0.93 0.83 4vhbB1 ILE 74 HD13 0.04 -0.02 0.01 -0.04 0.88 0.86 4vhbB1 LEU 75 H -0.05 0.54 -0.20 -0.55 8.37 8.12 4vhbB1 LEU 75 HA -0.11 -0.05 0.36 -0.75 4.35 3.80 4vhbB1 LEU 75 HB2 -0.05 0.14 0.12 -0.04 1.64 1.81 4vhbB1 LEU 75 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.50 4vhbB1 LEU 75 HG -0.07 0.04 0.05 -0.04 1.64 1.62 4vhbB1 LEU 75 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 4vhbB1 LEU 75 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.66 4vhbB1 PRO 76 HA -0.03 0.06 0.41 -0.51 4.44 4.37 4vhbB1 PRO 76 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.22 4vhbB1 PRO 76 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 4vhbB1 PRO 76 HG2 -0.02 0.08 0.04 -0.04 2.03 2.10 4vhbB1 PRO 76 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 4vhbB1 PRO 76 HD2 -0.02 0.19 -0.19 -0.04 3.68 3.61 4vhbB1 PRO 76 HD3 -0.03 0.15 0.01 -0.04 3.65 3.74 4vhbB1 ALA 77 H -0.02 0.29 -0.25 -0.55 8.40 7.87 4vhbB1 ALA 77 HA -0.00 0.08 0.59 -0.75 4.34 4.25 4vhbB1 ALA 77 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 4vhbB1 VAL 78 H -0.09 0.62 0.06 -0.55 8.24 8.28 4vhbB1 VAL 78 HA -0.21 -0.03 0.42 -0.75 4.13 3.56 4vhbB1 VAL 78 HB -0.25 0.05 0.08 -0.04 2.12 1.95 4vhbB1 VAL 78 HG13 -0.76 -0.01 -0.16 -0.04 0.97 -0.00 4vhbB1 VAL 78 HG23 -0.36 0.04 -0.04 -0.04 0.95 0.54 4vhbB1 LYS 79 H -0.09 0.85 -0.16 -0.55 8.42 8.46 4vhbB1 LYS 79 HA -0.08 0.00 0.29 -0.75 4.32 3.78 4vhbB1 LYS 79 HB2 -0.05 0.14 0.08 -0.04 1.87 1.99 4vhbB1 LYS 79 HB3 -0.04 -0.00 -0.12 -0.04 1.79 1.59 4vhbB1 LYS 79 HG2 -0.04 -0.00 -0.02 -0.04 1.46 1.36 4vhbB1 LYS 79 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.37 4vhbB1 LYS 79 HD2 -0.10 -0.06 -0.05 -0.04 1.69 1.44 4vhbB1 LYS 79 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.57 4vhbB1 LYS 79 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 4vhbB1 LYS 79 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 4vhbB1 LYS 80 H -0.03 0.40 -0.21 -0.55 8.42 8.03 4vhbB1 LYS 80 HA -0.02 0.08 0.74 -0.75 4.32 4.36 4vhbB1 LYS 80 HB2 -0.00 0.04 0.06 -0.04 1.87 1.92 4vhbB1 LYS 80 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 4vhbB1 LYS 80 HG2 -0.02 0.02 0.11 -0.04 1.46 1.53 4vhbB1 LYS 80 HG3 -0.01 0.02 0.11 -0.04 1.46 1.55 4vhbB1 LYS 80 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 4vhbB1 LYS 80 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.65 4vhbB1 LYS 80 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 4vhbB1 LYS 80 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 4vhbB1 ILE 81 H 0.00 0.60 -0.05 -0.55 8.25 8.26 4vhbB1 ILE 81 HA -0.07 0.03 0.55 -0.75 4.18 3.94 4vhbB1 ILE 81 HB 0.21 0.11 0.16 -0.04 1.89 2.34 4vhbB1 ILE 81 HG12 0.02 -0.05 0.00 -0.04 1.49 1.42 4vhbB1 ILE 81 HG13 0.04 0.11 0.03 -0.04 1.21 1.35 4vhbB1 ILE 81 HG23 -0.24 -0.02 -0.07 -0.04 0.93 0.56 4vhbB1 ILE 81 HD13 0.17 -0.03 -0.13 -0.04 0.88 0.86 4vhbB1 ALA 82 H 0.01 0.64 -0.15 -0.55 8.40 8.35 4vhbB1 ALA 82 HA 0.15 -0.05 0.22 -0.75 4.34 3.90 4vhbB1 ALA 82 HB3 -0.00 0.06 0.05 -0.04 1.41 1.48 4vhbB1 VAL 83 H -0.02 0.29 -0.41 -0.55 8.24 7.55 4vhbB1 VAL 83 HA -0.04 0.02 0.31 -0.75 4.13 3.67 4vhbB1 VAL 83 HB -0.02 0.16 0.18 -0.04 2.12 2.40 4vhbB1 VAL 83 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.83 4vhbB1 VAL 83 HG23 -0.02 0.05 0.08 -0.04 0.95 1.01 4vhbB1 LYS 84 H -0.03 0.42 -0.16 -0.55 8.42 8.09 4vhbB1 LYS 84 HA 0.00 0.08 0.58 -0.75 4.32 4.23 4vhbB1 LYS 84 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 4vhbB1 LYS 84 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 4vhbB1 LYS 84 HG2 -0.02 0.15 0.11 -0.04 1.46 1.67 4vhbB1 LYS 84 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 4vhbB1 LYS 84 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 4vhbB1 LYS 84 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 4vhbB1 LYS 84 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 4vhbB1 LYS 84 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 4vhbB1 HIS 85 H 0.05 0.59 -0.11 -0.55 8.41 8.39 4vhbB1 HIS 85 HA -0.03 0.02 0.45 -0.75 4.63 4.32 4vhbB1 HIS 85 HB2 0.07 0.10 0.07 -0.04 3.26 3.46 4vhbB1 HIS 85 HB3 0.08 -0.05 -0.06 -0.04 3.20 3.13 4vhbB1 HIS 85 HD2 -0.05 0.04 -0.09 -0.04 6.97 6.83 4vhbB1 HIS 85 HE1 -0.26 -0.04 -0.09 -0.04 7.75 7.31 4vhbB1 CYS 86 H -0.01 0.71 -0.04 -0.55 8.50 8.62 4vhbB1 CYS 86 HA -0.20 0.02 0.43 -0.75 4.58 4.07 4vhbB1 CYS 86 HB2 -0.18 0.08 0.11 -0.04 2.97 2.94 4vhbB1 CYS 86 HB3 -0.40 -0.01 -0.01 -0.04 2.97 2.52 4vhbB1 GLN 87 H 0.01 0.44 -0.23 -0.55 8.47 8.14 4vhbB1 GLN 87 HA 0.05 0.04 0.57 -0.75 4.36 4.26 4vhbB1 GLN 87 HB2 0.01 -0.02 0.16 -0.04 2.15 2.26 4vhbB1 GLN 87 HB3 0.02 0.08 0.22 -0.04 2.02 2.30 4vhbB1 GLN 87 HG2 0.02 0.05 -0.14 -0.04 2.40 2.29 4vhbB1 GLN 87 HG3 0.02 -0.05 0.09 -0.04 2.39 2.41 4vhbB1 GLN 87 HE21 0.01 -0.05 0.01 -0.04 6.97 6.89 4vhbB1 GLN 87 HE22 0.01 -0.01 0.01 -0.04 7.69 7.67 4vhbB1 ALA 88 H 0.05 0.30 -0.31 -0.55 8.40 7.89 4vhbB1 ALA 88 HA 0.01 0.12 0.54 -0.75 4.34 4.25 4vhbB1 ALA 88 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.40 4vhbB1 GLY 89 H 0.13 0.29 -0.23 -0.55 8.43 8.08 4vhbB1 GLY 89 HA2 0.17 0.02 0.23 -0.51 4.01 3.93 4vhbB1 GLY 89 HA3 0.08 0.11 0.54 -0.51 4.01 4.24 4vhbB1 VAL 90 H 0.11 0.45 0.06 -0.55 8.24 8.31 4vhbB1 VAL 90 HA 0.09 0.02 0.50 -0.75 4.13 3.98 4vhbB1 VAL 90 HB 0.03 -0.02 -0.03 -0.04 2.12 2.07 4vhbB1 VAL 90 HG13 -0.22 -0.04 -0.23 -0.04 0.97 0.44 4vhbB1 VAL 90 HG23 -0.30 0.02 -0.02 -0.04 0.95 0.60 4vhbB1 ALA 91 H 0.87 0.10 0.20 -0.55 8.40 9.02 4vhbB1 ALA 91 HA 0.19 0.28 0.83 -0.75 4.34 4.89 4vhbB1 ALA 91 HB3 -0.15 0.02 0.03 -0.04 1.41 1.28 4vhbB1 ALA 92 H 0.11 0.25 0.15 -0.55 8.40 8.36 4vhbB1 ALA 92 HA 0.27 0.08 0.44 -0.75 4.34 4.38 4vhbB1 ALA 92 HB3 0.05 0.03 0.10 -0.04 1.41 1.56 4vhbB1 ALA 93 H -0.02 0.11 -0.23 -0.55 8.40 7.71 4vhbB1 ALA 93 HA 0.04 0.10 0.33 -0.75 4.34 4.05 4vhbB1 ALA 93 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 4vhbB1 HIS 94 H -0.04 0.34 -0.46 -0.55 8.41 7.70 4vhbB1 HIS 94 HA -0.02 0.10 0.69 -0.75 4.63 4.64 4vhbB1 HIS 94 HB2 -0.15 0.20 0.11 -0.04 3.26 3.37 4vhbB1 HIS 94 HB3 -0.16 -0.04 -0.01 -0.04 3.20 2.95 4vhbB1 HIS 94 HD2 -0.01 -0.00 0.00 -0.04 6.97 6.92 4vhbB1 HIS 94 HE1 0.01 0.30 0.10 -0.04 7.75 8.11 4vhbB1 TYR 95 H 0.33 0.38 -0.17 -0.55 8.29 8.28 4vhbB1 TYR 95 HA 0.15 -0.02 0.39 -0.75 4.56 4.32 4vhbB1 TYR 95 HB2 0.07 0.24 0.17 -0.04 3.06 3.50 4vhbB1 TYR 95 HB3 0.10 -0.06 0.02 -0.04 2.98 3.00 4vhbB1 TYR 95 HD2 0.03 0.03 0.05 -0.04 7.15 7.21 4vhbB1 TYR 95 HE2 -0.07 0.01 -0.17 -0.04 6.85 6.58 4vhbB1 PRO 96 HA 0.18 0.03 0.37 -0.51 4.44 4.50 4vhbB1 PRO 96 HB2 0.06 0.09 0.00 -0.04 2.28 2.39 4vhbB1 PRO 96 HB3 0.08 0.01 0.06 -0.04 2.02 2.13 4vhbB1 PRO 96 HG2 0.08 0.05 0.04 -0.04 2.03 2.16 4vhbB1 PRO 96 HG3 0.12 0.01 0.01 -0.04 2.03 2.13 4vhbB1 PRO 96 HD2 0.11 0.31 -0.22 -0.04 3.68 3.85 4vhbB1 PRO 96 HD3 0.21 0.21 0.11 -0.04 3.65 4.15 4vhbB1 ILE 97 H 0.03 0.34 -0.42 -0.55 8.25 7.65 4vhbB1 ILE 97 HA -0.11 0.05 0.33 -0.75 4.18 3.70 4vhbB1 ILE 97 HB -0.09 0.18 0.17 -0.04 1.89 2.11 4vhbB1 ILE 97 HG12 -0.18 0.01 0.01 -0.04 1.49 1.29 4vhbB1 ILE 97 HG13 -0.04 -0.08 -0.03 -0.04 1.21 1.02 4vhbB1 ILE 97 HG23 -0.76 -0.01 -0.13 -0.04 0.93 -0.01 4vhbB1 ILE 97 HD13 0.02 0.03 0.07 -0.04 0.88 0.96 4vhbB1 VAL 98 H -0.02 0.50 -0.04 -0.55 8.24 8.13 4vhbB1 VAL 98 HA 0.05 0.03 0.42 -0.75 4.13 3.88 4vhbB1 VAL 98 HB 0.03 0.09 0.12 -0.04 2.12 2.32 4vhbB1 VAL 98 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 4vhbB1 VAL 98 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.89 4vhbB1 GLY 99 H -0.05 0.65 -0.20 -0.55 8.43 8.28 4vhbB1 GLY 99 HA2 -1.26 -0.05 0.29 -0.51 4.01 2.49 4vhbB1 GLY 99 HA3 -0.53 0.06 0.26 -0.51 4.01 3.29 4vhbB1 GLN 100 H -0.08 0.62 -0.18 -0.55 8.47 8.28 4vhbB1 GLN 100 HA -0.04 -0.02 0.49 -0.75 4.36 4.04 4vhbB1 GLN 100 HB2 -0.01 0.11 0.06 -0.04 2.15 2.27 4vhbB1 GLN 100 HB3 0.01 -0.07 -0.01 -0.04 2.02 1.91 4vhbB1 GLN 100 HG2 0.01 -0.10 0.03 -0.04 2.40 2.30 4vhbB1 GLN 100 HG3 -0.01 0.63 0.20 -0.04 2.39 3.17 4vhbB1 GLN 100 HE21 0.04 -0.02 -0.09 -0.04 6.97 6.86 4vhbB1 GLN 100 HE22 0.03 -0.03 -0.16 -0.04 7.69 7.49 4vhbB1 GLU 101 H -0.04 0.53 -0.11 -0.55 8.60 8.44 4vhbB1 GLU 101 HA -0.01 0.05 0.60 -0.75 4.29 4.18 4vhbB1 GLU 101 HB2 -0.04 0.07 0.12 -0.04 2.09 2.19 4vhbB1 GLU 101 HB3 -0.17 -0.01 0.04 -0.04 1.99 1.81 4vhbB1 GLU 101 HG2 -0.06 0.14 0.02 -0.04 2.34 2.39 4vhbB1 GLU 101 HG3 -0.12 -0.01 -0.13 -0.04 2.34 2.04 4vhbB1 LEU 102 H -0.03 0.62 -0.15 -0.55 8.37 8.26 4vhbB1 LEU 102 HA -0.02 0.00 0.48 -0.75 4.35 4.06 4vhbB1 LEU 102 HB2 -0.42 0.02 0.04 -0.04 1.64 1.24 4vhbB1 LEU 102 HB3 -0.34 0.09 0.13 -0.04 1.64 1.48 4vhbB1 LEU 102 HG -0.20 -0.01 -0.24 -0.04 1.64 1.14 4vhbB1 LEU 102 HD13 -0.38 -0.02 -0.00 -0.04 0.93 0.48 4vhbB1 LEU 102 HD23 -0.18 -0.00 -0.06 -0.04 0.89 0.61 4vhbB1 LEU 103 H -0.12 0.69 -0.03 -0.55 8.37 8.36 4vhbB1 LEU 103 HA -0.07 -0.04 0.40 -0.75 4.35 3.88 4vhbB1 LEU 103 HB2 -0.04 0.20 0.19 -0.04 1.64 1.94 4vhbB1 LEU 103 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.53 4vhbB1 LEU 103 HG 0.05 -0.01 -0.02 -0.04 1.64 1.61 4vhbB1 LEU 103 HD13 0.10 -0.04 0.00 -0.04 0.93 0.96 4vhbB1 LEU 103 HD23 0.02 0.02 -0.13 -0.04 0.89 0.76 4vhbB1 GLY 104 H -0.03 0.50 -0.36 -0.55 8.43 7.99 4vhbB1 GLY 104 HA2 -0.03 -0.00 0.41 -0.51 4.01 3.88 4vhbB1 GLY 104 HA3 -0.02 0.09 0.31 -0.51 4.01 3.88 4vhbB1 ALA 105 H -0.03 0.50 -0.22 -0.55 8.40 8.11 4vhbB1 ALA 105 HA -0.04 -0.00 0.45 -0.75 4.34 3.99 4vhbB1 ALA 105 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 4vhbB1 ILE 106 H -0.13 0.61 -0.05 -0.55 8.25 8.13 4vhbB1 ILE 106 HA -0.23 -0.01 0.42 -0.75 4.18 3.62 4vhbB1 ILE 106 HB -0.19 0.09 0.13 -0.04 1.89 1.88 4vhbB1 ILE 106 HG12 -0.43 -0.04 -0.01 -0.04 1.49 0.97 4vhbB1 ILE 106 HG13 -0.26 0.16 -0.01 -0.04 1.21 1.06 4vhbB1 ILE 106 HG23 -0.40 -0.01 -0.15 -0.04 0.93 0.32 4vhbB1 ILE 106 HD13 -0.63 -0.02 -0.09 -0.04 0.88 0.09 4vhbB1 LYS 107 H -0.08 0.49 -0.43 -0.55 8.42 7.84 4vhbB1 LYS 107 HA -0.06 -0.04 0.26 -0.75 4.32 3.73 4vhbB1 LYS 107 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.81 4vhbB1 LYS 107 HB3 -0.04 0.25 0.25 -0.04 1.79 2.21 4vhbB1 LYS 107 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.28 4vhbB1 LYS 107 HG3 -0.03 -0.04 -0.17 -0.04 1.46 1.18 4vhbB1 LYS 107 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 4vhbB1 LYS 107 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 4vhbB1 LYS 107 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 4vhbB1 LYS 107 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 4vhbB1 GLU 108 H -0.06 0.53 0.04 -0.55 8.60 8.56 4vhbB1 GLU 108 HA -0.05 0.01 0.49 -0.75 4.29 3.99 4vhbB1 GLU 108 HB2 -0.05 0.05 0.18 -0.04 2.09 2.23 4vhbB1 GLU 108 HB3 -0.04 -0.04 0.10 -0.04 1.99 1.96 4vhbB1 GLU 108 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.27 4vhbB1 GLU 108 HG3 -0.04 0.17 0.10 -0.04 2.34 2.53 4vhbB1 VAL 109 H -0.11 0.57 -0.20 -0.55 8.24 7.95 4vhbB1 VAL 109 HA -0.18 0.03 0.24 -0.75 4.13 3.46 4vhbB1 VAL 109 HB -0.17 0.11 0.11 -0.04 2.12 2.13 4vhbB1 VAL 109 HG13 -0.40 -0.01 -0.18 -0.04 0.97 0.33 4vhbB1 VAL 109 HG23 -0.10 -0.02 -0.02 -0.04 0.95 0.76 4vhbB1 LEU 110 H -0.13 0.61 -0.13 -0.55 8.37 8.17 4vhbB1 LEU 110 HA -0.14 0.05 0.54 -0.75 4.35 4.05 4vhbB1 LEU 110 HB2 -0.07 0.11 0.03 -0.04 1.64 1.67 4vhbB1 LEU 110 HB3 -0.04 -0.21 -0.26 -0.04 1.64 1.09 4vhbB1 LEU 110 HG -0.16 0.06 -0.03 -0.04 1.64 1.48 4vhbB1 LEU 110 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.64 4vhbB1 LEU 110 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 4vhbB1 GLY 111 H -0.08 0.40 -0.40 -0.55 8.43 7.81 4vhbB1 GLY 111 HA2 -0.04 0.09 0.34 -0.51 4.01 3.89 4vhbB1 GLY 111 HA3 -0.05 -0.00 0.36 -0.51 4.01 3.81 4vhbB1 ASP 112 H -0.02 0.17 0.22 -0.55 8.40 8.22 4vhbB1 ASP 112 HA -0.01 0.08 0.35 -0.75 4.63 4.30 4vhbB1 ASP 112 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 4vhbB1 ASP 112 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 4vhbB1 ALA 113 H -0.02 0.61 -0.47 -0.55 8.40 7.97 4vhbB1 ALA 113 HA 0.01 0.05 0.60 -0.75 4.34 4.25 4vhbB1 ALA 113 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 4vhbB1 ALA 114 H -0.01 0.54 -0.48 -0.55 8.40 7.90 4vhbB1 ALA 114 HA 0.01 0.03 0.34 -0.75 4.34 3.96 4vhbB1 ALA 114 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 4vhbB1 THR 115 H 0.03 0.71 -0.04 -0.55 8.28 8.43 4vhbB1 THR 115 HA 0.02 0.12 0.45 -0.75 4.39 4.23 4vhbB1 THR 115 HB 0.03 -0.10 0.11 -0.04 4.32 4.32 4vhbB1 THR 115 HG23 0.02 0.10 0.01 -0.04 1.22 1.32 4vhbB1 ASP 116 H 0.02 0.20 0.19 -0.55 8.40 8.27 4vhbB1 ASP 116 HA 0.03 0.13 0.39 -0.75 4.63 4.43 4vhbB1 ASP 116 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 4vhbB1 ASP 116 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 4vhbB1 ASP 117 H 0.03 0.11 -0.13 -0.55 8.40 7.85 4vhbB1 ASP 117 HA 0.03 0.09 0.32 -0.75 4.63 4.31 4vhbB1 ASP 117 HB2 0.03 0.00 0.03 -0.04 2.71 2.73 4vhbB1 ASP 117 HB3 0.02 0.04 -0.03 -0.04 2.70 2.69 4vhbB1 ILE 118 H 0.06 0.07 -0.49 -0.55 8.25 7.34 4vhbB1 ILE 118 HA 0.11 0.06 0.42 -0.75 4.18 4.02 4vhbB1 ILE 118 HB 0.09 0.10 0.14 -0.04 1.89 2.18 4vhbB1 ILE 118 HG12 0.10 0.01 0.01 -0.04 1.49 1.57 4vhbB1 ILE 118 HG13 0.06 -0.12 0.01 -0.04 1.21 1.12 4vhbB1 ILE 118 HG23 0.23 0.03 -0.14 -0.04 0.93 1.01 4vhbB1 ILE 118 HD13 0.08 0.06 0.08 -0.04 0.88 1.05 4vhbB1 LEU 119 H 0.10 0.91 -0.02 -0.55 8.37 8.80 4vhbB1 LEU 119 HA 0.18 0.02 0.33 -0.75 4.35 4.13 4vhbB1 LEU 119 HB2 0.06 0.03 0.13 -0.04 1.64 1.82 4vhbB1 LEU 119 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 4vhbB1 LEU 119 HG 0.05 0.16 -0.22 -0.04 1.64 1.59 4vhbB1 LEU 119 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.83 4vhbB1 LEU 119 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 4vhbB1 ASP 120 H 0.07 0.86 -0.19 -0.55 8.40 8.59 4vhbB1 ASP 120 HA 0.06 0.00 0.46 -0.75 4.63 4.41 4vhbB1 ASP 120 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 4vhbB1 ASP 120 HB3 0.03 -0.06 0.05 -0.04 2.70 2.67 4vhbB1 ALA 121 H 0.05 0.51 -0.27 -0.55 8.40 8.15 4vhbB1 ALA 121 HA -0.06 -0.04 0.44 -0.75 4.34 3.92 4vhbB1 ALA 121 HB3 -0.13 0.04 0.12 -0.04 1.41 1.40 4vhbB1 TRP 122 H 0.21 0.56 -0.22 -0.55 7.97 7.97 4vhbB1 TRP 122 HA 0.04 0.01 0.44 -0.75 4.62 4.35 4vhbB1 TRP 122 HB2 0.01 0.11 0.14 -0.04 3.23 3.44 4vhbB1 TRP 122 HB3 0.01 -0.06 -0.01 -0.04 3.23 3.13 4vhbB1 TRP 122 HD1 0.01 0.14 -0.14 -0.04 7.22 7.18 4vhbB1 TRP 122 HE1 0.01 0.03 -0.12 -0.04 10.20 10.07 4vhbB1 TRP 122 HE3 0.04 -0.06 -0.00 -0.04 7.59 7.53 4vhbB1 TRP 122 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.37 4vhbB1 TRP 122 HZ3 0.03 -0.01 -0.10 -0.04 7.13 7.02 4vhbB1 TRP 122 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 4vhbB1 GLY 123 H 0.17 0.57 -0.17 -0.55 8.43 8.45 4vhbB1 GLY 123 HA2 0.17 -0.00 0.34 -0.51 4.01 4.01 4vhbB1 GLY 123 HA3 0.11 0.06 0.32 -0.51 4.01 3.99 4vhbB1 LYS 124 H 0.04 0.51 -0.21 -0.55 8.42 8.20 4vhbB1 LYS 124 HA 0.04 0.00 0.32 -0.75 4.32 3.93 4vhbB1 LYS 124 HB2 -0.05 0.08 0.12 -0.04 1.87 1.98 4vhbB1 LYS 124 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.76 4vhbB1 LYS 124 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 4vhbB1 LYS 124 HG3 0.01 0.36 0.13 -0.04 1.46 1.92 4vhbB1 LYS 124 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 4vhbB1 LYS 124 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 4vhbB1 LYS 124 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 4vhbB1 LYS 124 HE3 0.00 0.03 -0.11 -0.04 2.99 2.88 4vhbB1 ALA 125 H -0.05 0.54 -0.19 -0.55 8.40 8.14 4vhbB1 ALA 125 HA -0.07 0.03 0.45 -0.75 4.34 3.99 4vhbB1 ALA 125 HB3 -0.27 0.01 0.06 -0.04 1.41 1.18 4vhbB1 TYR 126 H 0.25 0.67 -0.11 -0.55 8.29 8.55 4vhbB1 TYR 126 HA 0.11 -0.01 0.40 -0.75 4.56 4.31 4vhbB1 TYR 126 HB2 0.16 0.01 0.09 -0.04 3.06 3.28 4vhbB1 TYR 126 HB3 0.11 0.15 0.17 -0.04 2.98 3.36 4vhbB1 TYR 126 HD2 0.07 0.03 -0.08 -0.04 7.15 7.13 4vhbB1 TYR 126 HE2 0.05 0.02 -0.11 -0.04 6.85 6.77 4vhbB1 GLY 127 H 0.13 0.57 -0.22 -0.55 8.43 8.36 4vhbB1 GLY 127 HA2 -0.05 -0.04 0.35 -0.51 4.01 3.76 4vhbB1 GLY 127 HA3 0.02 0.10 0.31 -0.51 4.01 3.93 4vhbB1 VAL 128 H -0.03 0.55 -0.08 -0.55 8.24 8.14 4vhbB1 VAL 128 HA -0.04 -0.02 0.34 -0.75 4.13 3.66 4vhbB1 VAL 128 HB -0.04 0.13 0.18 -0.04 2.12 2.34 4vhbB1 VAL 128 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 4vhbB1 VAL 128 HG23 -0.03 0.03 0.08 -0.04 0.95 0.99 4vhbB1 ILE 129 H -0.06 0.58 -0.25 -0.55 8.25 7.96 4vhbB1 ILE 129 HA 0.02 0.02 0.52 -0.75 4.18 3.99 4vhbB1 ILE 129 HB -0.05 0.09 0.18 -0.04 1.89 2.07 4vhbB1 ILE 129 HG12 0.06 -0.05 -0.08 -0.04 1.49 1.38 4vhbB1 ILE 129 HG13 0.01 0.06 -0.00 -0.04 1.21 1.23 4vhbB1 ILE 129 HG23 0.20 -0.03 -0.13 -0.04 0.93 0.92 4vhbB1 ILE 129 HD13 0.11 -0.02 -0.15 -0.04 0.88 0.78 4vhbB1 ALA 130 H -0.31 0.96 0.03 -0.55 8.40 8.53 4vhbB1 ALA 130 HA -0.11 -0.07 0.41 -0.75 4.34 3.82 4vhbB1 ALA 130 HB3 -0.44 0.01 0.11 -0.04 1.41 1.05 4vhbB1 ASP 131 H -0.11 0.84 -0.19 -0.55 8.40 8.39 4vhbB1 ASP 131 HA -0.12 -0.07 0.24 -0.75 4.63 3.92 4vhbB1 ASP 131 HB2 -0.06 0.17 0.14 -0.04 2.71 2.93 4vhbB1 ASP 131 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.57 4vhbB1 VAL 132 H -0.03 0.44 -0.33 -0.55 8.24 7.77 4vhbB1 VAL 132 HA -0.08 0.01 0.44 -0.75 4.13 3.75 4vhbB1 VAL 132 HB -0.10 0.12 0.11 -0.04 2.12 2.20 4vhbB1 VAL 132 HG13 -0.21 -0.03 -0.13 -0.04 0.97 0.56 4vhbB1 VAL 132 HG23 -0.06 0.06 0.07 -0.04 0.95 0.99 4vhbB1 PHE 133 H 0.21 0.43 -0.01 -0.55 8.34 8.43 4vhbB1 PHE 133 HA -0.01 0.02 0.51 -0.75 4.62 4.40 4vhbB1 PHE 133 HB2 -0.11 0.12 0.18 -0.04 3.15 3.29 4vhbB1 PHE 133 HB3 0.18 -0.04 -0.05 -0.04 3.06 3.12 4vhbB1 PHE 133 HD2 0.08 0.14 -0.01 -0.04 7.28 7.46 4vhbB1 PHE 133 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 4vhbB1 PHE 133 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 4vhbB1 ILE 134 H -0.20 0.73 -0.10 -0.55 8.25 8.13 4vhbB1 ILE 134 HA -0.10 -0.01 0.27 -0.75 4.18 3.59 4vhbB1 ILE 134 HB -0.19 0.13 0.10 -0.04 1.89 1.89 4vhbB1 ILE 134 HG12 -0.43 -0.09 0.03 -0.04 1.49 0.95 4vhbB1 ILE 134 HG13 -1.12 0.08 0.01 -0.04 1.21 0.14 4vhbB1 ILE 134 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 4vhbB1 ILE 134 HD13 -0.18 -0.01 -0.06 -0.04 0.88 0.59 4vhbB1 GLN 135 H -0.06 0.55 -0.11 -0.55 8.47 8.30 4vhbB1 GLN 135 HA -0.00 -0.00 0.42 -0.75 4.36 4.02 4vhbB1 GLN 135 HB2 -0.04 0.19 0.21 -0.04 2.15 2.47 4vhbB1 GLN 135 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 4vhbB1 GLN 135 HG2 -0.02 -0.05 0.02 -0.04 2.40 2.31 4vhbB1 GLN 135 HG3 -0.03 0.01 0.04 -0.04 2.39 2.37 4vhbB1 GLN 135 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 4vhbB1 GLN 135 HE22 -0.01 0.00 0.00 -0.04 7.69 7.64 4vhbB1 VAL 136 H -0.04 0.56 -0.09 -0.55 8.24 8.12 4vhbB1 VAL 136 HA -0.03 -0.00 0.36 -0.75 4.13 3.71 4vhbB1 VAL 136 HB -0.08 0.10 0.14 -0.04 2.12 2.24 4vhbB1 VAL 136 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.70 4vhbB1 VAL 136 HG23 -0.11 0.01 0.03 -0.04 0.95 0.84 4vhbB1 GLU 137 H 0.03 0.71 -0.13 -0.55 8.60 8.67 4vhbB1 GLU 137 HA -0.09 0.02 0.60 -0.75 4.29 4.07 4vhbB1 GLU 137 HB2 0.12 0.09 0.07 -0.04 2.09 2.33 4vhbB1 GLU 137 HB3 -0.04 -0.00 -0.03 -0.04 1.99 1.87 4vhbB1 GLU 137 HG2 0.05 0.04 0.07 -0.04 2.34 2.45 4vhbB1 GLU 137 HG3 0.13 -0.03 0.05 -0.04 2.34 2.45 4vhbB1 ALA 138 H 0.07 0.57 -0.09 -0.55 8.40 8.41 4vhbB1 ALA 138 HA 0.26 0.00 0.47 -0.75 4.34 4.32 4vhbB1 ALA 138 HB3 0.07 0.02 0.14 -0.04 1.41 1.59 4vhbB1 ASP 139 H 0.03 0.58 -0.10 -0.55 8.40 8.37 4vhbB1 ASP 139 HA 0.04 -0.01 0.51 -0.75 4.63 4.41 4vhbB1 ASP 139 HB2 -0.00 0.14 0.19 -0.04 2.71 2.99 4vhbB1 ASP 139 HB3 0.00 -0.05 0.08 -0.04 2.70 2.69 4vhbB1 LEU 140 H -0.02 0.43 -0.18 -0.55 8.37 8.06 4vhbB1 LEU 140 HA -0.01 0.01 0.33 -0.75 4.35 3.93 4vhbB1 LEU 140 HB2 -0.15 0.05 0.18 -0.04 1.64 1.68 4vhbB1 LEU 140 HB3 -0.11 -0.01 -0.07 -0.04 1.64 1.40 4vhbB1 LEU 140 HG -0.04 0.09 0.04 -0.04 1.64 1.68 4vhbB1 LEU 140 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 4vhbB1 LEU 140 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 4vhbB1 TYR 141 H 0.07 0.70 -0.10 -0.55 8.29 8.42 4vhbB1 TYR 141 HA 0.03 0.02 0.49 -0.75 4.56 4.34 4vhbB1 TYR 141 HB2 0.03 0.14 0.27 -0.04 3.06 3.46 4vhbB1 TYR 141 HB3 0.03 -0.06 0.07 -0.04 2.98 2.97 4vhbB1 TYR 141 HD2 0.04 -0.04 -0.04 -0.04 7.15 7.07 4vhbB1 TYR 141 HE2 0.07 0.09 0.03 -0.04 6.85 7.00 4vhbB1 ALA 142 H 0.13 0.56 -0.12 -0.55 8.40 8.43 4vhbB1 ALA 142 HA 0.06 -0.00 0.34 -0.75 4.34 3.99 4vhbB1 ALA 142 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 4vhbB1 GLN 143 H 0.05 0.54 -0.12 -0.55 8.47 8.40 4vhbB1 GLN 143 HA 0.02 -0.03 0.26 -0.75 4.36 3.86 4vhbB1 GLN 143 HB2 0.02 0.16 0.06 -0.04 2.15 2.35 4vhbB1 GLN 143 HB3 0.01 -0.07 -0.08 -0.04 2.02 1.84 4vhbB1 GLN 143 HG2 0.01 -0.07 0.03 -0.04 2.40 2.33 4vhbB1 GLN 143 HG3 0.01 0.19 0.03 -0.04 2.39 2.58 4vhbB1 GLN 143 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.83 4vhbB1 GLN 143 HE22 -0.01 0.00 -0.14 -0.04 7.69 7.51 4vhbB1 ALA 144 H 0.07 0.45 -0.42 -0.55 8.40 7.95 4vhbB1 ALA 144 HA 0.03 -0.02 0.55 -0.75 4.34 4.15 4vhbB1 ALA 144 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 4vhbB1 VAL 145 H 0.04 0.45 -0.41 -0.55 8.24 7.77 4vhbB1 VAL 145 HA 0.03 0.18 0.73 -0.75 4.13 4.31 4vhbB1 VAL 145 HB 0.02 -0.07 0.06 -0.04 2.12 2.09 4vhbB1 VAL 145 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 4vhbB1 VAL 145 HG23 0.03 0.03 0.07 -0.04 0.95 1.04