============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 2 0.840 48.834 73.220 56.793 -99.200 -91.000 HIS 11 0.900 54.271 56.620 52.400 -99.200 -91.000 PHE 13 1.000 51.734 60.082 56.675 -99.200 -91.000 HIS 19 0.900 43.673 69.543 62.878 -99.200 -91.000 PHE 38 1.000 56.769 60.815 65.224 -99.200 -91.000 HIS 44 0.900 51.349 49.435 58.987 -99.200 -91.000 TYR 52 0.840 42.480 60.257 68.499 -99.200 -91.000 PHE 53 1.000 47.649 63.627 65.935 -99.200 -91.000 TYR 55 0.840 36.887 60.523 66.183 -99.200 -91.000 TYR 59 0.840 33.058 64.087 65.029 -99.200 -91.000 PHE 69 1.000 40.205 56.885 64.870 -99.200 -91.000 PHE 85 1.000 57.181 58.109 71.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vcbB1 MET 17 HA -0.06 -0.07 0.25 -0.75 4.52 3.88 1vcbB1 MET 17 HB2 0.06 0.01 0.07 -0.04 2.15 2.24 1vcbB1 MET 17 HB3 0.20 -0.02 0.04 -0.04 2.03 2.21 1vcbB1 MET 17 HG2 0.16 0.01 -0.02 -0.04 2.63 2.73 1vcbB1 MET 17 HG3 -0.13 -0.03 -0.18 -0.04 2.56 2.18 1vcbB1 MET 17 HE3 -0.10 -0.00 0.02 -0.04 2.10 1.97 1vcbB1 TYR 18 H 0.18 0.24 0.15 -0.55 8.29 8.31 1vcbB1 TYR 18 HA 0.01 0.05 0.99 -0.75 4.56 4.86 1vcbB1 TYR 18 HB2 0.01 -0.02 -0.00 -0.04 3.06 3.01 1vcbB1 TYR 18 HB3 0.02 0.01 0.04 -0.04 2.98 3.01 1vcbB1 TYR 18 HD2 0.01 -0.02 -0.36 -0.04 7.15 6.74 1vcbB1 TYR 18 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1vcbB1 VAL 19 H 0.21 0.48 0.36 -0.55 8.24 8.74 1vcbB1 VAL 19 HA 0.10 0.33 0.75 -0.75 4.13 4.55 1vcbB1 VAL 19 HB 0.09 0.08 0.04 -0.04 2.12 2.29 1vcbB1 VAL 19 HG13 0.05 -0.01 -0.30 -0.04 0.97 0.68 1vcbB1 VAL 19 HG23 0.13 -0.02 -0.25 -0.04 0.95 0.77 1vcbB1 LYS 20 H 0.09 0.64 0.35 -0.55 8.42 8.94 1vcbB1 LYS 20 HA 0.15 0.33 1.13 -0.75 4.32 5.16 1vcbB1 LYS 20 HB2 0.07 -0.00 -0.11 -0.04 1.87 1.78 1vcbB1 LYS 20 HB3 0.06 -0.00 0.10 -0.04 1.79 1.91 1vcbB1 LYS 20 HG2 0.08 -0.04 -0.44 -0.04 1.46 1.02 1vcbB1 LYS 20 HG3 0.07 -0.03 -0.21 -0.04 1.46 1.25 1vcbB1 LYS 20 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.56 1vcbB1 LYS 20 HD3 0.02 -0.01 -0.14 -0.04 1.68 1.51 1vcbB1 LYS 20 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.80 1vcbB1 LYS 20 HE3 0.02 0.03 -0.12 -0.04 2.99 2.89 1vcbB1 LEU 21 H 0.24 0.57 0.34 -0.55 8.37 8.98 1vcbB1 LEU 21 HA 0.23 0.26 0.95 -0.75 4.35 5.04 1vcbB1 LEU 21 HB2 0.36 -0.09 0.14 -0.04 1.64 2.01 1vcbB1 LEU 21 HB3 0.52 -0.01 0.02 -0.04 1.64 2.13 1vcbB1 LEU 21 HG 0.26 0.08 -0.09 -0.04 1.64 1.86 1vcbB1 LEU 21 HD13 0.26 -0.01 -0.08 -0.04 0.93 1.06 1vcbB1 LEU 21 HD23 0.31 0.03 -0.26 -0.04 0.89 0.92 1vcbB1 ILE 22 H 0.15 0.63 0.42 -0.55 8.25 8.89 1vcbB1 ILE 22 HA 0.23 0.32 1.25 -0.75 4.18 5.24 1vcbB1 ILE 22 HB 0.06 -0.09 0.11 -0.04 1.89 1.93 1vcbB1 ILE 22 HG12 0.07 -0.01 -0.27 -0.04 1.49 1.24 1vcbB1 ILE 22 HG13 0.07 0.00 -0.26 -0.04 1.21 0.99 1vcbB1 ILE 22 HG23 0.07 0.07 -0.21 -0.04 0.93 0.81 1vcbB1 ILE 22 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 1vcbB1 SER 23 H 0.30 0.50 0.19 -0.55 8.46 8.90 1vcbB1 SER 23 HA 0.25 0.22 0.51 -0.75 4.49 4.71 1vcbB1 SER 23 HB2 0.18 -0.11 0.09 -0.04 3.95 4.06 1vcbB1 SER 23 HB3 0.36 0.05 -0.01 -0.04 3.93 4.29 1vcbB1 SER 24 H 0.13 0.41 0.21 -0.55 8.46 8.66 1vcbB1 SER 24 HA 0.08 0.13 0.46 -0.75 4.49 4.41 1vcbB1 SER 24 HB2 0.06 0.10 -0.03 -0.04 3.95 4.03 1vcbB1 SER 24 HB3 0.07 0.03 -0.30 -0.04 3.93 3.70 1vcbB1 ASP 25 H 0.13 -0.07 -0.06 -0.55 8.40 7.85 1vcbB1 ASP 25 HA 0.07 0.24 0.52 -0.75 4.63 4.71 1vcbB1 ASP 25 HB2 0.11 0.09 0.19 -0.04 2.71 3.06 1vcbB1 ASP 25 HB3 0.10 0.01 0.10 -0.04 2.70 2.88 1vcbB1 GLY 26 H 0.10 0.37 -0.92 -0.55 8.43 7.43 1vcbB1 GLY 26 HA2 0.03 0.10 0.20 -0.51 4.01 3.83 1vcbB1 GLY 26 HA3 0.00 0.15 0.47 -0.51 4.01 4.12 1vcbB1 HIS 27 H 0.24 -0.06 -0.24 -0.55 8.41 7.80 1vcbB1 HIS 27 HA -0.11 0.11 0.44 -0.75 4.63 4.33 1vcbB1 HIS 27 HB2 0.13 -0.17 0.07 -0.04 3.26 3.26 1vcbB1 HIS 27 HB3 -0.49 0.08 -0.11 -0.04 3.20 2.63 1vcbB1 HIS 27 HD2 -0.18 0.06 0.00 -0.04 6.97 6.81 1vcbB1 HIS 27 HE1 0.03 0.01 -0.01 -0.04 7.75 7.75 1vcbB1 GLU 28 H -0.23 0.17 0.18 -0.55 8.60 8.18 1vcbB1 GLU 28 HA -0.01 0.26 0.95 -0.75 4.29 4.74 1vcbB1 GLU 28 HB2 -0.09 -0.03 0.13 -0.04 2.09 2.05 1vcbB1 GLU 28 HB3 -0.03 0.01 -0.09 -0.04 1.99 1.84 1vcbB1 GLU 28 HG2 0.01 0.00 -0.15 -0.04 2.34 2.16 1vcbB1 GLU 28 HG3 -0.03 0.14 -0.30 -0.04 2.34 2.10 1vcbB1 PHE 29 H 0.22 0.67 0.28 -0.55 8.34 8.97 1vcbB1 PHE 29 HA 0.08 0.13 0.90 -0.75 4.62 4.98 1vcbB1 PHE 29 HB2 0.10 -0.00 0.19 -0.04 3.15 3.40 1vcbB1 PHE 29 HB3 0.08 0.04 -0.03 -0.04 3.06 3.11 1vcbB1 PHE 29 HD2 0.08 0.16 -0.04 -0.04 7.28 7.44 1vcbB1 PHE 29 HE2 0.04 -0.05 -0.10 -0.04 7.38 7.23 1vcbB1 PHE 29 HZ -0.11 -0.07 -0.06 -0.04 7.32 7.04 1vcbB1 ILE 30 H 0.11 0.17 0.17 -0.55 8.25 8.15 1vcbB1 ILE 30 HA 0.16 0.39 0.99 -0.75 4.18 4.96 1vcbB1 ILE 30 HB 0.03 -0.05 0.16 -0.04 1.89 1.99 1vcbB1 ILE 30 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 1vcbB1 ILE 30 HG13 0.05 0.06 -0.13 -0.04 1.21 1.14 1vcbB1 ILE 30 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.81 1vcbB1 ILE 30 HD13 -0.00 -0.05 -0.19 -0.04 0.88 0.59 1vcbB1 VAL 31 H 0.22 0.67 0.37 -0.55 8.24 8.96 1vcbB1 VAL 31 HA 0.20 0.15 0.92 -0.75 4.13 4.64 1vcbB1 VAL 31 HB 0.22 0.04 -0.05 -0.04 2.12 2.28 1vcbB1 VAL 31 HG13 0.23 0.04 -0.02 -0.04 0.97 1.18 1vcbB1 VAL 31 HG23 0.22 0.00 -0.28 -0.04 0.95 0.85 1vcbB1 LYS 32 H -0.17 0.09 0.16 -0.55 8.42 7.95 1vcbB1 LYS 32 HA -0.65 0.26 0.67 -0.75 4.32 3.84 1vcbB1 LYS 32 HB2 -0.66 -0.11 0.14 -0.04 1.87 1.19 1vcbB1 LYS 32 HB3 -0.42 0.02 0.14 -0.04 1.79 1.49 1vcbB1 LYS 32 HG2 -1.05 0.10 0.06 -0.04 1.46 0.53 1vcbB1 LYS 32 HG3 -0.42 -0.04 0.10 -0.04 1.46 1.05 1vcbB1 LYS 32 HD2 -0.59 -0.02 0.04 -0.04 1.69 1.08 1vcbB1 LYS 32 HD3 -0.31 0.03 0.05 -0.04 1.68 1.40 1vcbB1 LYS 32 HE2 -0.08 0.02 0.01 -0.04 2.99 2.89 1vcbB1 LYS 32 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 1vcbB1 ARG 33 H -0.19 0.58 0.13 -0.55 8.46 8.43 1vcbB1 ARG 33 HA -0.00 0.08 0.23 -0.75 4.34 3.89 1vcbB1 ARG 33 HB2 -0.03 0.13 -0.14 -0.04 1.90 1.82 1vcbB1 ARG 33 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.68 1vcbB1 ARG 33 HG2 -0.02 -0.03 -0.19 -0.04 1.67 1.40 1vcbB1 ARG 33 HG3 0.00 0.00 -0.08 -0.04 1.67 1.55 1vcbB1 ARG 33 HD2 0.01 0.12 -0.06 -0.04 3.22 3.24 1vcbB1 ARG 33 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1vcbB1 GLU 34 H -0.06 0.13 -0.08 -0.55 8.60 8.04 1vcbB1 GLU 34 HA -0.02 0.11 0.36 -0.75 4.29 3.99 1vcbB1 GLU 34 HB2 0.04 0.07 -0.05 -0.04 2.09 2.10 1vcbB1 GLU 34 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 1vcbB1 GLU 34 HG2 0.11 -0.25 0.00 -0.04 2.34 2.16 1vcbB1 GLU 34 HG3 0.09 0.07 -0.01 -0.04 2.34 2.45 1vcbB1 HIS 35 H 0.17 0.03 -0.32 -0.55 8.41 7.74 1vcbB1 HIS 35 HA -0.09 0.09 0.33 -0.75 4.63 4.21 1vcbB1 HIS 35 HB2 0.04 0.11 0.06 -0.04 3.26 3.43 1vcbB1 HIS 35 HB3 0.14 -0.02 -0.11 -0.04 3.20 3.16 1vcbB1 HIS 35 HD2 -0.06 -0.13 -0.07 -0.04 6.97 6.66 1vcbB1 HIS 35 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 1vcbB1 ALA 36 H 0.05 0.44 -0.27 -0.55 8.40 8.07 1vcbB1 ALA 36 HA -0.26 -0.01 0.40 -0.75 4.34 3.71 1vcbB1 ALA 36 HB3 0.11 0.01 -0.06 -0.04 1.41 1.43 1vcbB1 LEU 37 H -0.08 0.52 -0.22 -0.55 8.37 8.05 1vcbB1 LEU 37 HA -0.09 0.05 0.34 -0.75 4.35 3.90 1vcbB1 LEU 37 HB2 -0.07 0.14 0.08 -0.04 1.64 1.75 1vcbB1 LEU 37 HB3 -0.06 -0.05 0.05 -0.04 1.64 1.53 1vcbB1 LEU 37 HG -0.03 0.32 -0.04 -0.04 1.64 1.85 1vcbB1 LEU 37 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1vcbB1 LEU 37 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 1vcbB1 THR 38 H -0.35 0.30 -0.80 -0.55 8.28 6.88 1vcbB1 THR 38 HA -0.17 -0.02 0.32 -0.75 4.39 3.76 1vcbB1 THR 38 HB -0.91 0.15 0.10 -0.04 4.32 3.62 1vcbB1 THR 38 HG23 -0.07 -0.05 -0.07 -0.04 1.22 0.99 1vcbB1 SER 39 H -0.32 0.54 -0.51 -0.55 8.46 7.62 1vcbB1 SER 39 HA -0.08 0.23 0.78 -0.75 4.49 4.66 1vcbB1 SER 39 HB2 0.03 -0.06 -0.02 -0.04 3.95 3.86 1vcbB1 SER 39 HB3 -0.05 0.07 0.14 -0.04 3.93 4.05 1vcbB1 GLY 40 H -0.07 0.42 0.27 -0.55 8.43 8.51 1vcbB1 GLY 40 HA2 -0.05 0.12 0.40 -0.51 4.01 3.97 1vcbB1 GLY 40 HA3 -0.06 0.03 0.35 -0.51 4.01 3.82 1vcbB1 THR 41 H -0.11 0.36 -0.03 -0.55 8.28 7.94 1vcbB1 THR 41 HA -0.10 0.06 0.37 -0.75 4.39 3.97 1vcbB1 THR 41 HB -0.23 -0.08 0.14 -0.04 4.32 4.11 1vcbB1 THR 41 HG23 -0.48 -0.02 -0.11 -0.04 1.22 0.57 1vcbB1 ILE 42 H -0.00 0.15 -0.25 -0.55 8.25 7.59 1vcbB1 ILE 42 HA 0.12 -0.03 0.38 -0.75 4.18 3.89 1vcbB1 ILE 42 HB 0.05 0.23 0.04 -0.04 1.89 2.17 1vcbB1 ILE 42 HG12 0.48 -0.05 -0.05 -0.04 1.49 1.84 1vcbB1 ILE 42 HG13 0.18 -0.06 -0.01 -0.04 1.21 1.28 1vcbB1 ILE 42 HG23 0.13 -0.01 -0.23 -0.04 0.93 0.78 1vcbB1 ILE 42 HD13 0.31 -0.00 -0.05 -0.04 0.88 1.09 1vcbB1 LYS 43 H -0.02 0.46 -0.33 -0.55 8.42 7.97 1vcbB1 LYS 43 HA -0.01 -0.05 0.26 -0.75 4.32 3.77 1vcbB1 LYS 43 HB2 -0.05 0.13 0.15 -0.04 1.87 2.07 1vcbB1 LYS 43 HB3 -0.03 0.12 0.14 -0.04 1.79 1.98 1vcbB1 LYS 43 HG2 -0.02 0.00 -0.01 -0.04 1.46 1.39 1vcbB1 LYS 43 HG3 -0.02 -0.08 0.07 -0.04 1.46 1.38 1vcbB1 LYS 43 HD2 -0.05 0.12 0.02 -0.04 1.69 1.74 1vcbB1 LYS 43 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.57 1vcbB1 LYS 43 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1vcbB1 LYS 43 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 1vcbB1 ALA 44 H -0.01 0.22 -0.64 -0.55 8.40 7.42 1vcbB1 ALA 44 HA -0.00 0.15 0.72 -0.75 4.34 4.45 1vcbB1 ALA 44 HB3 -0.01 -0.04 0.05 -0.04 1.41 1.37 1vcbB1 MET 45 H 0.02 0.54 0.19 -0.55 8.47 8.67 1vcbB1 MET 45 HA 0.03 -0.07 0.36 -0.75 4.52 4.08 1vcbB1 MET 45 HB2 0.05 0.03 0.13 -0.04 2.15 2.32 1vcbB1 MET 45 HB3 0.01 -0.10 0.04 -0.04 2.03 1.94 1vcbB1 MET 45 HG2 0.08 -0.03 0.03 -0.04 2.63 2.66 1vcbB1 MET 45 HG3 0.08 0.20 -0.25 -0.04 2.56 2.55 1vcbB1 MET 45 HE3 0.05 -0.01 0.01 -0.04 2.10 2.11 1vcbB1 LEU 46 H 0.03 0.57 -0.18 -0.55 8.37 8.24 1vcbB1 LEU 46 HA 0.01 0.06 0.69 -0.75 4.35 4.36 1vcbB1 LEU 46 HB2 0.02 -0.07 0.05 -0.04 1.64 1.60 1vcbB1 LEU 46 HB3 0.02 0.00 -0.08 -0.04 1.64 1.54 1vcbB1 LEU 46 HG 0.04 0.33 -0.04 -0.04 1.64 1.92 1vcbB1 LEU 46 HD13 0.02 0.00 -0.33 -0.04 0.93 0.58 1vcbB1 LEU 46 HD23 0.06 -0.03 -0.18 -0.04 0.89 0.70 1vcbB1 SER 47 H 0.01 0.08 0.16 -0.55 8.46 8.16 1vcbB1 SER 47 HA 0.00 -0.06 0.43 -0.75 4.49 4.11 1vcbB1 GLY 48 H 0.01 -0.06 -0.58 -0.55 8.43 7.25 1vcbB1 GLY 48 HA2 0.00 0.14 0.39 -0.51 4.01 4.04 1vcbB1 GLY 48 HA3 0.01 0.00 0.20 -0.51 4.01 3.71 1vcbB1 PRO 49 HA -0.00 0.03 0.21 -0.51 4.44 4.17 1vcbB1 ASN 58 HA 0.03 -0.07 0.19 -0.75 4.76 4.16 1vcbB1 GLU 59 H 0.01 0.10 0.16 -0.55 8.60 8.33 1vcbB1 GLU 59 HA 0.04 0.23 1.07 -0.75 4.29 4.87 1vcbB1 GLU 59 HB2 0.01 -0.04 0.05 -0.04 2.09 2.06 1vcbB1 GLU 59 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 1vcbB1 GLU 59 HG2 0.04 0.01 -0.00 -0.04 2.34 2.34 1vcbB1 GLU 59 HG3 0.02 -0.01 -0.18 -0.04 2.34 2.13 1vcbB1 VAL 60 H 0.00 0.49 0.30 -0.55 8.24 8.48 1vcbB1 VAL 60 HA -0.13 0.13 0.68 -0.75 4.13 4.06 1vcbB1 VAL 60 HB -0.05 -0.07 0.06 -0.04 2.12 2.02 1vcbB1 VAL 60 HG13 -0.50 -0.01 -0.12 -0.04 0.97 0.29 1vcbB1 VAL 60 HG23 0.03 0.03 -0.32 -0.04 0.95 0.65 1vcbB1 ASN 61 H -0.22 0.23 0.12 -0.55 8.53 8.12 1vcbB1 ASN 61 HA -0.11 0.17 1.13 -0.75 4.76 5.20 1vcbB1 ASN 61 HB2 -0.06 -0.02 -0.01 -0.04 2.88 2.75 1vcbB1 ASN 61 HB3 -0.07 -0.02 0.11 -0.04 2.79 2.77 1vcbB1 ASN 61 HD21 0.01 0.03 -0.07 -0.04 7.03 6.96 1vcbB1 ASN 61 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 1vcbB1 PHE 62 H 0.07 0.78 0.24 -0.55 8.34 8.88 1vcbB1 PHE 62 HA 0.05 0.15 0.90 -0.75 4.62 4.97 1vcbB1 PHE 62 HB2 0.07 0.09 0.22 -0.04 3.15 3.48 1vcbB1 PHE 62 HB3 0.04 -0.20 0.11 -0.04 3.06 2.96 1vcbB1 PHE 62 HD2 0.16 0.00 -0.07 -0.04 7.28 7.33 1vcbB1 PHE 62 HE2 0.21 0.03 -0.09 -0.04 7.38 7.48 1vcbB1 PHE 62 HZ 0.13 0.04 -0.10 -0.04 7.32 7.35 1vcbB1 ARG 63 H 0.05 0.29 0.10 -0.55 8.46 8.34 1vcbB1 ARG 63 HA 0.06 0.13 0.39 -0.75 4.34 4.16 1vcbB1 ARG 63 HB2 0.01 0.00 0.07 -0.04 1.90 1.94 1vcbB1 ARG 63 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 1vcbB1 ARG 63 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 1vcbB1 ARG 63 HG3 0.02 0.03 -0.01 -0.04 1.67 1.67 1vcbB1 ARG 63 HD2 -0.01 -0.02 -0.14 -0.04 3.22 3.01 1vcbB1 ARG 63 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23 1vcbB1 GLU 64 H 0.08 -0.03 -0.39 -0.55 8.60 7.71 1vcbB1 GLU 64 HA 0.00 0.27 0.99 -0.75 4.29 4.80 1vcbB1 GLU 64 HB2 -0.08 -0.03 -0.02 -0.04 2.09 1.92 1vcbB1 GLU 64 HB3 -0.09 0.02 -0.08 -0.04 1.99 1.80 1vcbB1 GLU 64 HG2 -0.09 0.02 -0.01 -0.04 2.34 2.22 1vcbB1 GLU 64 HG3 -0.04 -0.02 0.08 -0.04 2.34 2.32 1vcbB1 ILE 65 H 0.10 0.13 -0.07 -0.55 8.25 7.85 1vcbB1 ILE 65 HA -0.05 0.24 0.89 -0.75 4.18 4.51 1vcbB1 ILE 65 HB -0.03 0.01 0.13 -0.04 1.89 1.96 1vcbB1 ILE 65 HG12 -0.08 0.07 -0.09 -0.04 1.49 1.35 1vcbB1 ILE 65 HG13 -0.02 -0.15 -0.07 -0.04 1.21 0.93 1vcbB1 ILE 65 HG23 -0.16 0.01 -0.05 -0.04 0.93 0.70 1vcbB1 ILE 65 HD13 -0.34 0.03 -0.03 -0.04 0.88 0.49 1vcbB1 PRO 66 HA 0.07 0.01 0.58 -0.51 4.44 4.59 1vcbB1 PRO 66 HB2 -0.18 -0.12 0.02 -0.04 2.28 1.96 1vcbB1 PRO 66 HB3 0.16 0.08 0.14 -0.04 2.02 2.36 1vcbB1 PRO 66 HG2 -0.00 0.07 0.09 -0.04 2.03 2.14 1vcbB1 PRO 66 HG3 0.04 0.17 0.05 -0.04 2.03 2.24 1vcbB1 PRO 66 HD2 -0.20 -0.01 0.20 -0.04 3.68 3.63 1vcbB1 PRO 66 HD3 -0.06 0.40 0.40 -0.04 3.65 4.34 1vcbB1 SER 67 H 0.14 0.19 0.19 -0.55 8.46 8.43 1vcbB1 SER 67 HA 0.14 0.12 0.42 -0.75 4.49 4.41 1vcbB1 SER 67 HB2 0.08 -0.01 0.15 -0.04 3.95 4.13 1vcbB1 SER 67 HB3 -0.12 0.10 -0.03 -0.04 3.93 3.85 1vcbB1 HIS 68 H 0.31 0.12 -0.06 -0.55 8.41 8.23 1vcbB1 HIS 68 HA -0.04 0.13 0.42 -0.75 4.63 4.39 1vcbB1 HIS 68 HB2 -0.03 0.04 0.09 -0.04 3.26 3.33 1vcbB1 HIS 68 HB3 -0.02 0.03 0.08 -0.04 3.20 3.25 1vcbB1 HIS 68 HD2 -0.02 -0.01 -0.12 -0.04 6.97 6.78 1vcbB1 HIS 68 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 1vcbB1 VAL 69 H -0.35 0.16 -0.71 -0.55 8.24 6.79 1vcbB1 VAL 69 HA -0.22 0.18 0.80 -0.75 4.13 4.13 1vcbB1 VAL 69 HB -0.26 0.06 0.11 -0.04 2.12 1.99 1vcbB1 VAL 69 HG13 -0.17 0.02 -0.16 -0.04 0.97 0.63 1vcbB1 VAL 69 HG23 -0.41 -0.00 -0.09 -0.04 0.95 0.40 1vcbB1 LEU 70 H -0.20 0.60 0.10 -0.55 8.37 8.32 1vcbB1 LEU 70 HA -0.31 0.02 0.29 -0.75 4.35 3.59 1vcbB1 LEU 70 HB2 -0.15 0.09 0.02 -0.04 1.64 1.56 1vcbB1 LEU 70 HB3 -0.64 0.03 -0.13 -0.04 1.64 0.86 1vcbB1 LEU 70 HG -0.19 -0.01 -0.05 -0.04 1.64 1.35 1vcbB1 LEU 70 HD13 0.23 0.01 -0.24 -0.04 0.93 0.90 1vcbB1 LEU 70 HD23 -0.29 -0.00 -0.01 -0.04 0.89 0.55 1vcbB1 SER 71 H -0.30 0.42 -0.39 -0.55 8.46 7.64 1vcbB1 SER 71 HA -0.55 0.07 0.50 -0.75 4.49 3.76 1vcbB1 SER 71 HB2 -0.03 0.00 0.00 -0.04 3.95 3.88 1vcbB1 SER 71 HB3 -0.04 -0.00 0.05 -0.04 3.93 3.89 1vcbB1 LYS 72 H -0.15 0.30 -0.22 -0.55 8.42 7.80 1vcbB1 LYS 72 HA 0.00 0.05 0.47 -0.75 4.32 4.09 1vcbB1 LYS 72 HB2 -0.08 0.17 0.21 -0.04 1.87 2.13 1vcbB1 LYS 72 HB3 0.05 -0.00 -0.06 -0.04 1.79 1.74 1vcbB1 LYS 72 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.41 1vcbB1 LYS 72 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 1vcbB1 LYS 72 HD2 0.05 0.07 0.04 -0.04 1.69 1.81 1vcbB1 LYS 72 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.66 1vcbB1 LYS 72 HE2 -0.08 -0.05 0.00 -0.04 2.99 2.82 1vcbB1 LYS 72 HE3 -0.10 -0.14 0.04 -0.04 2.99 2.75 1vcbB1 VAL 73 H -0.22 0.37 -0.15 -0.55 8.24 7.68 1vcbB1 VAL 73 HA -0.25 0.05 0.35 -0.75 4.13 3.53 1vcbB1 VAL 73 HB -0.40 0.08 0.08 -0.04 2.12 1.84 1vcbB1 VAL 73 HG13 -0.63 0.01 -0.17 -0.04 0.97 0.13 1vcbB1 VAL 73 HG23 -0.23 0.03 -0.10 -0.04 0.95 0.61 1vcbB1 CYS 74 H -0.40 0.50 -0.19 -0.55 8.50 7.86 1vcbB1 CYS 74 HA -0.56 0.04 0.36 -0.75 4.58 3.66 1vcbB1 CYS 74 HB2 -0.18 0.11 0.12 -0.04 2.97 2.97 1vcbB1 CYS 74 HB3 -0.01 -0.03 -0.01 -0.04 2.97 2.88 1vcbB1 MET 75 H -0.06 0.43 -0.25 -0.55 8.47 8.05 1vcbB1 MET 75 HA 0.10 -0.01 0.44 -0.75 4.52 4.30 1vcbB1 MET 75 HB2 0.17 0.14 0.15 -0.04 2.15 2.56 1vcbB1 MET 75 HB3 0.15 -0.04 0.04 -0.04 2.03 2.14 1vcbB1 MET 75 HG2 0.05 -0.06 0.05 -0.04 2.63 2.62 1vcbB1 MET 75 HG3 0.00 0.39 0.13 -0.04 2.56 3.04 1vcbB1 MET 75 HE3 0.00 -0.03 -0.09 -0.04 2.10 1.95 1vcbB1 TYR 76 H 0.10 0.53 -0.24 -0.55 8.29 8.13 1vcbB1 TYR 76 HA -0.16 0.01 0.48 -0.75 4.56 4.13 1vcbB1 TYR 76 HB2 -0.54 -0.01 0.08 -0.04 3.06 2.55 1vcbB1 TYR 76 HB3 -0.23 0.20 0.16 -0.04 2.98 3.06 1vcbB1 TYR 76 HD2 -0.64 0.04 -0.12 -0.04 7.15 6.39 1vcbB1 TYR 76 HE2 -0.06 0.02 -0.03 -0.04 6.85 6.74 1vcbB1 PHE 77 H 0.01 0.42 -0.20 -0.55 8.34 8.01 1vcbB1 PHE 77 HA -0.09 0.05 0.46 -0.75 4.62 4.28 1vcbB1 PHE 77 HB2 0.09 0.12 0.12 -0.04 3.15 3.44 1vcbB1 PHE 77 HB3 0.04 -0.02 -0.03 -0.04 3.06 3.01 1vcbB1 PHE 77 HD2 0.15 -0.09 -0.18 -0.04 7.28 7.12 1vcbB1 PHE 77 HE2 0.06 -0.05 -0.10 -0.04 7.38 7.24 1vcbB1 PHE 77 HZ -0.02 -0.06 -0.09 -0.04 7.32 7.12 1vcbB1 THR 78 H 0.16 0.38 -0.16 -0.55 8.28 8.11 1vcbB1 THR 78 HA -0.06 0.04 0.46 -0.75 4.39 4.07 1vcbB1 THR 78 HB 0.12 -0.02 0.07 -0.04 4.32 4.45 1vcbB1 THR 78 HG23 0.28 0.04 0.04 -0.04 1.22 1.54 1vcbB1 TYR 79 H 0.15 0.45 -0.16 -0.55 8.29 8.18 1vcbB1 TYR 79 HA -0.02 0.01 0.37 -0.75 4.56 4.16 1vcbB1 TYR 79 HB2 0.21 0.04 0.14 -0.04 3.06 3.41 1vcbB1 TYR 79 HB3 -0.21 0.09 0.24 -0.04 2.98 3.06 1vcbB1 TYR 79 HD2 -0.08 0.00 -0.05 -0.04 7.15 6.98 1vcbB1 TYR 79 HE2 0.10 0.02 -0.09 -0.04 6.85 6.84 1vcbB1 LYS 80 H -0.27 0.70 -0.11 -0.55 8.42 8.18 1vcbB1 LYS 80 HA -0.32 -0.02 0.43 -0.75 4.32 3.66 1vcbB1 LYS 80 HB2 -0.81 0.02 0.13 -0.04 1.87 1.16 1vcbB1 LYS 80 HB3 -0.27 0.08 0.19 -0.04 1.79 1.75 1vcbB1 LYS 80 HG2 -0.11 -0.07 0.04 -0.04 1.46 1.28 1vcbB1 LYS 80 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.40 1vcbB1 LYS 80 HD2 -0.15 0.05 -0.14 -0.04 1.69 1.41 1vcbB1 LYS 80 HD3 -0.15 -0.02 -0.54 -0.04 1.68 0.93 1vcbB1 LYS 80 HE2 -0.05 -0.06 -0.03 -0.04 2.99 2.81 1vcbB1 LYS 80 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.93 1vcbB1 VAL 81 H -0.26 0.57 -0.09 -0.55 8.24 7.91 1vcbB1 VAL 81 HA -0.20 0.02 0.35 -0.75 4.13 3.54 1vcbB1 VAL 81 HB -0.56 0.06 0.14 -0.04 2.12 1.73 1vcbB1 VAL 81 HG13 -0.23 -0.03 -0.07 -0.04 0.97 0.60 1vcbB1 VAL 81 HG23 -0.42 -0.01 0.03 -0.04 0.95 0.51 1vcbB1 ARG 82 H -0.28 0.34 -0.45 -0.55 8.46 7.52 1vcbB1 ARG 82 HA -0.23 0.06 0.60 -0.75 4.34 4.02 1vcbB1 ARG 82 HB2 -0.27 -0.07 0.07 -0.04 1.90 1.59 1vcbB1 ARG 82 HB3 -0.53 0.09 0.15 -0.04 1.80 1.46 1vcbB1 ARG 82 HG2 -0.62 -0.08 -0.04 -0.04 1.67 0.89 1vcbB1 ARG 82 HG3 -1.14 0.05 -0.27 -0.04 1.67 0.27 1vcbB1 ARG 82 HD2 -0.23 0.06 0.11 -0.04 3.22 3.12 1vcbB1 ARG 82 HD3 -0.18 -0.06 0.02 -0.04 3.22 2.96 1vcbB1 TYR 83 H -0.29 0.42 -0.01 -0.55 8.29 7.86 1vcbB1 TYR 83 HA -0.14 0.22 0.97 -0.75 4.56 4.86 1vcbB1 TYR 83 HB2 -0.51 0.07 0.08 -0.04 3.06 2.66 1vcbB1 TYR 83 HB3 -0.23 -0.08 0.03 -0.04 2.98 2.66 1vcbB1 TYR 83 HD2 -0.54 0.04 -0.01 -0.04 7.15 6.61 1vcbB1 TYR 83 HE2 0.06 -0.05 -0.03 -0.04 6.85 6.80 1vcbB1 THR 84 H -0.11 0.49 0.03 -0.55 8.28 8.14 1vcbB1 THR 84 HA -0.04 -0.06 0.39 -0.75 4.39 3.92 1vcbB1 THR 84 HB -0.04 -0.09 0.02 -0.04 4.32 4.17 1vcbB1 THR 84 HG23 -0.07 0.03 0.07 -0.04 1.22 1.21 1vcbB1 ASN 85 H -0.02 0.03 0.17 -0.55 8.53 8.17 1vcbB1 ASN 85 HA -0.01 -0.06 0.33 -0.75 4.76 4.27 1vcbB1 ASN 85 HB2 -0.03 0.19 -0.18 -0.04 2.88 2.82 1vcbB1 ASN 85 HB3 -0.02 -0.04 0.17 -0.04 2.79 2.86 1vcbB1 ASN 85 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 1vcbB1 ASN 85 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1vcbB1 SER 86 H -0.00 0.16 0.01 -0.55 8.46 8.09 1vcbB1 SER 86 HA 0.01 0.04 0.77 -0.75 4.49 4.55 1vcbB1 SER 86 HB2 0.03 0.20 -0.22 -0.04 3.95 3.92 1vcbB1 SER 86 HB3 0.07 0.22 0.04 -0.04 3.93 4.23 1vcbB1 SER 87 H 0.01 0.14 0.11 -0.55 8.46 8.17 1vcbB1 SER 87 HA -0.00 0.09 0.46 -0.75 4.49 4.29 1vcbB1 SER 87 HB2 0.00 -0.01 0.05 -0.04 3.95 3.94 1vcbB1 SER 87 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 1vcbB1 THR 88 H 0.03 0.02 -0.14 -0.55 8.28 7.65 1vcbB1 THR 88 HA 0.02 -0.04 0.42 -0.75 4.39 4.03 1vcbB1 THR 88 HB 0.06 0.02 0.02 -0.04 4.32 4.37 1vcbB1 THR 88 HG23 0.03 -0.03 0.04 -0.04 1.22 1.23 1vcbB1 GLU 89 H -0.00 0.00 0.17 -0.55 8.60 8.22 1vcbB1 GLU 89 HA -0.04 0.02 0.35 -0.75 4.29 3.86 1vcbB1 GLU 89 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.16 1vcbB1 GLU 89 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1vcbB1 GLU 89 HG2 -0.05 0.04 -0.42 -0.04 2.34 1.87 1vcbB1 GLU 89 HG3 -0.04 -0.00 0.00 -0.04 2.34 2.26 1vcbB1 ILE 90 H -0.10 0.06 0.15 -0.55 8.25 7.80 1vcbB1 ILE 90 HA -0.54 0.27 0.95 -0.75 4.18 4.11 1vcbB1 ILE 90 HB -0.13 -0.11 0.12 -0.04 1.89 1.73 1vcbB1 ILE 90 HG12 -0.41 0.09 -0.05 -0.04 1.49 1.09 1vcbB1 ILE 90 HG13 -0.14 0.03 -0.06 -0.04 1.21 1.00 1vcbB1 ILE 90 HG23 -0.27 0.00 -0.14 -0.04 0.93 0.48 1vcbB1 ILE 90 HD13 -0.09 0.00 -0.02 -0.04 0.88 0.73 1vcbB1 PRO 91 HA -0.02 0.03 0.61 -0.51 4.44 4.55 1vcbB1 PRO 91 HB2 0.05 0.06 0.03 -0.04 2.28 2.37 1vcbB1 PRO 91 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1vcbB1 PRO 91 HG2 0.19 0.03 -0.02 -0.04 2.03 2.19 1vcbB1 PRO 91 HG3 0.13 0.02 0.03 -0.04 2.03 2.17 1vcbB1 PRO 91 HD2 -1.21 0.12 0.23 -0.04 3.68 2.78 1vcbB1 PRO 91 HD3 -0.31 0.22 0.14 -0.04 3.65 3.65 1vcbB1 GLU 92 H 0.02 0.05 0.12 -0.55 8.60 8.24 1vcbB1 GLU 92 HA 0.09 0.08 0.42 -0.75 4.29 4.12 1vcbB1 GLU 92 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1vcbB1 GLU 92 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.88 1vcbB1 GLU 92 HG2 0.00 -0.05 -0.10 -0.04 2.34 2.15 1vcbB1 GLU 92 HG3 0.03 0.13 -0.19 -0.04 2.34 2.26 1vcbB1 PHE 93 H 0.14 0.11 0.11 -0.55 8.34 8.15 1vcbB1 PHE 93 HA -0.35 0.17 0.64 -0.75 4.62 4.32 1vcbB1 PHE 93 HB2 -0.55 0.03 0.08 -0.04 3.15 2.67 1vcbB1 PHE 93 HB3 -0.12 -0.06 0.13 -0.04 3.06 2.97 1vcbB1 PHE 93 HD2 -0.66 -0.03 -0.10 -0.04 7.28 6.45 1vcbB1 PHE 93 HE2 -0.08 -0.04 -0.17 -0.04 7.38 7.06 1vcbB1 PHE 93 HZ -0.00 0.04 -0.03 -0.04 7.32 7.28 1vcbB1 PRO 94 HA -0.14 0.03 0.45 -0.51 4.44 4.27 1vcbB1 PRO 94 HB2 -0.17 -0.05 -0.06 -0.04 2.28 1.96 1vcbB1 PRO 94 HB3 -0.15 0.04 0.03 -0.04 2.02 1.89 1vcbB1 PRO 94 HG2 -0.50 -0.02 0.08 -0.04 2.03 1.55 1vcbB1 PRO 94 HG3 -0.26 0.03 0.05 -0.04 2.03 1.81 1vcbB1 PRO 94 HD2 -0.80 0.06 0.23 -0.04 3.68 3.12 1vcbB1 PRO 94 HD3 -0.26 0.33 0.20 -0.04 3.65 3.87 1vcbB1 ILE 95 H -0.08 0.23 0.08 -0.55 8.25 7.93 1vcbB1 ILE 95 HA -0.09 0.10 0.71 -0.75 4.18 4.15 1vcbB1 ILE 95 HB 0.01 -0.01 0.04 -0.04 1.89 1.88 1vcbB1 ILE 95 HG12 0.12 0.06 -0.09 -0.04 1.49 1.54 1vcbB1 ILE 95 HG13 0.10 0.10 -0.63 -0.04 1.21 0.74 1vcbB1 ILE 95 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1vcbB1 ILE 95 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.86 1vcbB1 ALA 96 H -0.04 0.12 0.08 -0.55 8.40 8.01 1vcbB1 ALA 96 HA -0.03 0.19 0.51 -0.75 4.34 4.26 1vcbB1 ALA 96 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1vcbB1 PRO 97 HA -0.00 0.12 0.48 -0.51 4.44 4.52 1vcbB1 PRO 97 HB2 -0.01 -0.02 0.13 -0.04 2.28 2.35 1vcbB1 PRO 97 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 1vcbB1 PRO 97 HG2 -0.01 0.07 0.12 -0.04 2.03 2.16 1vcbB1 PRO 97 HG3 -0.01 0.11 0.13 -0.04 2.03 2.21 1vcbB1 PRO 97 HD2 -0.01 0.06 0.23 -0.04 3.68 3.93 1vcbB1 PRO 97 HD3 -0.02 0.18 0.28 -0.04 3.65 4.05 1vcbB1 GLU 98 H -0.00 0.13 -0.13 -0.55 8.60 8.06 1vcbB1 GLU 98 HA 0.01 0.12 0.36 -0.75 4.29 4.02 1vcbB1 GLU 98 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.04 1vcbB1 GLU 98 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 1vcbB1 GLU 98 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1vcbB1 GLU 98 HG3 -0.01 0.03 0.03 -0.04 2.34 2.36 1vcbB1 ILE 99 H 0.02 0.23 -0.38 -0.55 8.25 7.56 1vcbB1 ILE 99 HA 0.07 0.09 0.62 -0.75 4.18 4.21 1vcbB1 ILE 99 HB 0.01 0.07 0.06 -0.04 1.89 1.99 1vcbB1 ILE 99 HG12 0.18 0.01 -0.05 -0.04 1.49 1.59 1vcbB1 ILE 99 HG13 0.07 -0.10 -0.10 -0.04 1.21 1.04 1vcbB1 ILE 99 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.83 1vcbB1 ILE 99 HD13 0.02 0.01 0.05 -0.04 0.88 0.93 1vcbB1 ALA 100 H 0.01 0.36 -0.23 -0.55 8.40 7.99 1vcbB1 ALA 100 HA -0.00 0.03 0.31 -0.75 4.34 3.93 1vcbB1 ALA 100 HB3 -0.00 0.06 0.08 -0.04 1.41 1.51 1vcbB1 LEU 101 H 0.00 0.22 -0.09 -0.55 8.37 7.96 1vcbB1 LEU 101 HA -0.01 0.10 0.46 -0.75 4.35 4.15 1vcbB1 LEU 101 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 1vcbB1 LEU 101 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 1vcbB1 LEU 101 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 1vcbB1 LEU 101 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1vcbB1 LEU 101 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1vcbB1 GLU 102 H 0.00 0.17 -0.20 -0.55 8.60 8.03 1vcbB1 GLU 102 HA -0.02 0.11 0.58 -0.75 4.29 4.20 1vcbB1 GLU 102 HB2 -0.04 0.06 0.11 -0.04 2.09 2.18 1vcbB1 GLU 102 HB3 -0.07 -0.03 0.06 -0.04 1.99 1.91 1vcbB1 GLU 102 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1vcbB1 GLU 102 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1vcbB1 LEU 103 H -0.04 0.74 -0.02 -0.55 8.37 8.50 1vcbB1 LEU 103 HA -0.09 -0.03 0.40 -0.75 4.35 3.88 1vcbB1 LEU 103 HB2 -0.03 0.25 0.08 -0.04 1.64 1.89 1vcbB1 LEU 103 HB3 -0.03 0.06 -0.02 -0.04 1.64 1.61 1vcbB1 LEU 103 HG -0.06 -0.03 0.04 -0.04 1.64 1.56 1vcbB1 LEU 103 HD13 0.05 0.01 -0.08 -0.04 0.93 0.86 1vcbB1 LEU 103 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.71 1vcbB1 LEU 104 H -0.03 0.54 -0.22 -0.55 8.37 8.12 1vcbB1 LEU 104 HA -0.04 0.03 0.32 -0.75 4.35 3.91 1vcbB1 LEU 104 HB2 -0.02 0.25 0.20 -0.04 1.64 2.02 1vcbB1 LEU 104 HB3 -0.02 0.07 0.12 -0.04 1.64 1.78 1vcbB1 LEU 104 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 1vcbB1 LEU 104 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1vcbB1 LEU 104 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1vcbB1 MET 105 H -0.02 0.38 -0.17 -0.55 8.47 8.10 1vcbB1 MET 105 HA 0.01 0.04 0.45 -0.75 4.52 4.26 1vcbB1 MET 105 HB2 -0.02 0.07 0.14 -0.04 2.15 2.30 1vcbB1 MET 105 HB3 -0.01 -0.03 0.06 -0.04 2.03 2.01 1vcbB1 MET 105 HG2 -0.00 -0.04 0.05 -0.04 2.63 2.59 1vcbB1 MET 105 HG3 -0.01 0.34 0.21 -0.04 2.56 3.05 1vcbB1 MET 105 HE3 -0.01 -0.02 -0.03 -0.04 2.10 1.99 1vcbB1 ALA 106 H -0.04 0.55 -0.21 -0.55 8.40 8.16 1vcbB1 ALA 106 HA 0.02 0.00 0.40 -0.75 4.34 4.01 1vcbB1 ALA 106 HB3 -0.10 0.00 0.08 -0.04 1.41 1.36 1vcbB1 ALA 107 H -0.06 0.82 -0.04 -0.55 8.40 8.57 1vcbB1 ALA 107 HA -0.09 -0.04 0.34 -0.75 4.34 3.80 1vcbB1 ALA 107 HB3 -0.12 0.04 0.07 -0.04 1.41 1.36 1vcbB1 ASN 108 H -0.01 0.61 -0.16 -0.55 8.53 8.42 1vcbB1 ASN 108 HA -0.01 0.02 0.46 -0.75 4.76 4.48 1vcbB1 ASN 108 HB2 0.00 0.10 0.14 -0.04 2.88 3.08 1vcbB1 ASN 108 HB3 0.04 0.06 0.14 -0.04 2.79 2.99 1vcbB1 ASN 108 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1vcbB1 ASN 108 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1vcbB1 PHE 109 H 0.16 0.45 -0.21 -0.55 8.34 8.19 1vcbB1 PHE 109 HA -0.00 0.06 0.53 -0.75 4.62 4.45 1vcbB1 PHE 109 HB2 -0.01 -0.03 0.10 -0.04 3.15 3.18 1vcbB1 PHE 109 HB3 -0.03 0.11 0.17 -0.04 3.06 3.26 1vcbB1 PHE 109 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 1vcbB1 PHE 109 HE2 0.19 -0.02 -0.04 -0.04 7.38 7.47 1vcbB1 PHE 109 HZ 0.14 0.01 -0.03 -0.04 7.32 7.40 1vcbB1 LEU 110 H -0.03 0.48 -0.13 -0.55 8.37 8.15 1vcbB1 LEU 110 HA -0.36 0.02 0.57 -0.75 4.35 3.83 1vcbB1 LEU 110 HB2 -0.04 0.07 0.03 -0.04 1.64 1.65 1vcbB1 LEU 110 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.54 1vcbB1 LEU 110 HG 0.00 0.13 0.02 -0.04 1.64 1.75 1vcbB1 LEU 110 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 1vcbB1 LEU 110 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.56 1vcbB1 ASP 111 H -0.09 0.32 -0.41 -0.55 8.40 7.68 1vcbB1 ASP 111 HA -0.06 0.08 0.33 -0.75 4.63 4.22 1vcbB1 ASP 111 HB2 -0.09 0.06 -0.06 -0.04 2.71 2.58 1vcbB1 ASP 111 HB3 -0.09 -0.08 0.15 -0.04 2.70 2.64 1vcbB1 CYS 112 H -0.06 0.40 -0.04 -0.55 8.50 8.25 1vcbB1 CYS 112 HA -0.01 0.22 0.39 -0.75 4.58 4.42 1vcbB1 CYS 112 HB2 0.12 0.03 -0.02 -0.04 2.97 3.06 1vcbB1 CYS 112 HB3 0.02 0.19 -0.28 -0.04 2.97 2.87