============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 5 1.000 -32.722 2.154 -4.676 -99.200 -91.000 TYR 32 0.840 -27.916 8.973 -4.713 -99.200 -91.000 TYR 35 0.840 -25.336 14.124 9.237 -99.200 -91.000 TYR 38 0.840 -27.200 1.166 7.151 -99.200 -91.000 PHE 55 1.000 -22.151 -5.353 -7.824 -99.200 -91.000 HIS 78 0.900 -43.245 -4.805 -16.599 -99.200 -91.000 HIS 79 0.900 -43.827 -10.365 -20.812 -99.200 -91.000 HIS 80 0.900 -41.181 -15.010 -11.728 -99.200 -91.000 HIS 81 0.900 -46.000 -16.667 -12.786 -99.200 -91.000 HIS 82 0.900 -45.755 -14.312 -20.263 -99.200 -91.000 HIS 83 0.900 -42.384 -21.808 -17.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cviB1 MET 1 HA -0.01 0.07 0.34 -0.75 4.52 4.16 2cviB1 MET 1 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.14 2cviB1 MET 1 HB3 -0.02 -0.02 0.09 -0.04 2.03 2.04 2cviB1 MET 1 HG2 -0.04 -0.05 -0.37 -0.04 2.63 2.14 2cviB1 MET 1 HG3 -0.03 0.08 -0.01 -0.04 2.56 2.55 2cviB1 MET 1 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.95 2cviB1 VAL 2 H -0.03 0.60 0.18 -0.55 8.24 8.44 2cviB1 VAL 2 HA -0.03 0.24 1.09 -0.75 4.13 4.68 2cviB1 VAL 2 HB -0.03 -0.09 -0.08 -0.04 2.12 1.88 2cviB1 VAL 2 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 2cviB1 VAL 2 HG23 -0.01 -0.01 -0.32 -0.04 0.95 0.57 2cviB1 THR 3 H -0.03 0.68 0.37 -0.55 8.28 8.75 2cviB1 THR 3 HA -0.11 0.34 1.13 -0.75 4.39 4.99 2cviB1 THR 3 HB 0.00 -0.07 0.18 -0.04 4.32 4.38 2cviB1 THR 3 HG23 -0.23 -0.00 -0.10 -0.04 1.22 0.85 2cviB1 ALA 4 H -0.18 0.69 0.39 -0.55 8.40 8.76 2cviB1 ALA 4 HA 0.00 0.39 1.23 -0.75 4.34 5.21 2cviB1 ALA 4 HB3 -0.02 -0.04 -0.02 -0.04 1.41 1.28 2cviB1 PHE 5 H 0.19 0.65 0.34 -0.55 8.34 8.96 2cviB1 PHE 5 HA -0.00 0.36 1.09 -0.75 4.62 5.31 2cviB1 PHE 5 HB2 -0.03 -0.03 0.18 -0.04 3.15 3.24 2cviB1 PHE 5 HB3 -0.03 -0.03 -0.02 -0.04 3.06 2.94 2cviB1 PHE 5 HD2 -0.01 -0.00 -0.16 -0.04 7.28 7.07 2cviB1 PHE 5 HE2 0.00 -0.00 -0.12 -0.04 7.38 7.23 2cviB1 PHE 5 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 2cviB1 ILE 6 H 0.06 0.70 0.29 -0.55 8.25 8.75 2cviB1 ILE 6 HA 0.01 0.26 1.14 -0.75 4.18 4.84 2cviB1 ILE 6 HB 0.05 -0.03 0.09 -0.04 1.89 1.95 2cviB1 ILE 6 HG12 0.04 -0.04 -0.22 -0.04 1.49 1.23 2cviB1 ILE 6 HG13 0.03 0.05 -0.24 -0.04 1.21 1.01 2cviB1 ILE 6 HG23 0.02 0.02 -0.20 -0.04 0.93 0.72 2cviB1 ILE 6 HD13 0.11 0.00 -0.11 -0.04 0.88 0.84 2cviB1 LEU 7 H -0.15 0.67 0.39 -0.55 8.37 8.74 2cviB1 LEU 7 HA -0.13 0.25 0.82 -0.75 4.35 4.54 2cviB1 LEU 7 HB2 -0.74 -0.00 0.21 -0.04 1.64 1.06 2cviB1 LEU 7 HB3 -1.40 -0.03 0.00 -0.04 1.64 0.17 2cviB1 LEU 7 HG -0.21 -0.01 -0.01 -0.04 1.64 1.37 2cviB1 LEU 7 HD13 -0.09 0.02 -0.13 -0.04 0.93 0.69 2cviB1 LEU 7 HD23 -0.31 -0.01 -0.04 -0.04 0.89 0.50 2cviB1 MET 8 H 0.05 0.48 0.38 -0.55 8.47 8.84 2cviB1 MET 8 HA 0.12 0.36 1.13 -0.75 4.52 5.38 2cviB1 MET 8 HB2 0.08 -0.12 -0.05 -0.04 2.15 2.02 2cviB1 MET 8 HB3 0.07 0.07 -0.07 -0.04 2.03 2.06 2cviB1 MET 8 HG2 0.04 0.07 -0.16 -0.04 2.63 2.54 2cviB1 MET 8 HG3 0.03 0.01 -0.63 -0.04 2.56 1.93 2cviB1 MET 8 HE3 0.06 0.00 -0.12 -0.04 2.10 2.00 2cviB1 VAL 9 H 0.16 0.64 0.37 -0.55 8.24 8.85 2cviB1 VAL 9 HA 0.08 0.02 0.94 -0.75 4.13 4.41 2cviB1 VAL 9 HB 0.05 -0.05 0.17 -0.04 2.12 2.26 2cviB1 VAL 9 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 2cviB1 VAL 9 HG23 -0.07 0.01 -0.00 -0.04 0.95 0.85 2cviB1 THR 10 H 0.04 0.12 0.15 -0.55 8.28 8.04 2cviB1 THR 10 HA 0.03 0.31 1.28 -0.75 4.39 5.26 2cviB1 THR 10 HB 0.02 0.04 0.07 -0.04 4.32 4.42 2cviB1 THR 10 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.98 2cviB1 ALA 11 H 0.01 0.44 0.27 -0.55 8.40 8.57 2cviB1 ALA 11 HA 0.01 0.07 0.53 -0.75 4.34 4.19 2cviB1 ALA 11 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 2cviB1 ALA 12 H 0.01 0.14 0.18 -0.55 8.40 8.18 2cviB1 ALA 12 HA 0.01 0.01 0.41 -0.75 4.34 4.02 2cviB1 ALA 12 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2cviB1 GLY 13 H 0.02 0.12 0.22 -0.55 8.43 8.24 2cviB1 GLY 13 HA2 0.02 -0.00 0.40 -0.51 4.01 3.91 2cviB1 GLY 13 HA3 0.01 0.16 0.46 -0.51 4.01 4.13 2cviB1 LYS 14 H 0.02 0.55 -0.36 -0.55 8.42 8.07 2cviB1 LYS 14 HA 0.01 0.17 0.77 -0.75 4.32 4.53 2cviB1 LYS 14 HB2 0.02 0.08 0.01 -0.04 1.87 1.94 2cviB1 LYS 14 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 2cviB1 LYS 14 HG2 0.01 0.11 -0.32 -0.04 1.46 1.22 2cviB1 LYS 14 HG3 0.01 -0.04 -0.10 -0.04 1.46 1.29 2cviB1 LYS 14 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2cviB1 LYS 14 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2cviB1 LYS 14 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 2cviB1 LYS 14 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2cviB1 GLU 15 H 0.03 0.10 -0.19 -0.55 8.60 7.99 2cviB1 GLU 15 HA 0.03 0.10 0.33 -0.75 4.29 4.00 2cviB1 GLU 15 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 2cviB1 GLU 15 HB3 0.05 0.08 0.02 -0.04 1.99 2.10 2cviB1 GLU 15 HG2 0.05 0.14 0.08 -0.04 2.34 2.56 2cviB1 GLU 15 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 2cviB1 ARG 16 H 0.02 0.16 -0.11 -0.55 8.46 7.98 2cviB1 ARG 16 HA 0.02 0.10 0.40 -0.75 4.34 4.10 2cviB1 ARG 16 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 2cviB1 ARG 16 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 2cviB1 ARG 16 HG2 0.01 0.01 -0.20 -0.04 1.67 1.44 2cviB1 ARG 16 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2cviB1 ARG 16 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2cviB1 ARG 16 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2cviB1 GLU 17 H 0.02 0.08 -0.33 -0.55 8.60 7.81 2cviB1 GLU 17 HA 0.01 0.06 0.37 -0.75 4.29 3.98 2cviB1 GLU 17 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 2cviB1 GLU 17 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 2cviB1 GLU 17 HG2 0.01 0.01 -0.23 -0.04 2.34 2.08 2cviB1 GLU 17 HG3 0.01 0.00 0.02 -0.04 2.34 2.32 2cviB1 VAL 18 H 0.02 0.60 -0.14 -0.55 8.24 8.17 2cviB1 VAL 18 HA 0.02 0.04 0.45 -0.75 4.13 3.88 2cviB1 VAL 18 HB 0.03 0.08 0.08 -0.04 2.12 2.27 2cviB1 VAL 18 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.75 2cviB1 VAL 18 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 2cviB1 MET 19 H 0.02 0.53 -0.15 -0.55 8.47 8.33 2cviB1 MET 19 HA 0.02 -0.01 0.30 -0.75 4.52 4.08 2cviB1 MET 19 HB2 0.02 0.04 0.05 -0.04 2.15 2.22 2cviB1 MET 19 HB3 0.01 0.09 0.12 -0.04 2.03 2.20 2cviB1 MET 19 HG2 -0.02 0.03 -0.21 -0.04 2.63 2.38 2cviB1 MET 19 HG3 -0.00 -0.09 -0.18 -0.04 2.56 2.24 2cviB1 MET 19 HE3 -0.02 0.01 -0.05 -0.04 2.10 2.00 2cviB1 GLU 20 H 0.01 0.60 -0.13 -0.55 8.60 8.52 2cviB1 GLU 20 HA -0.00 0.06 0.50 -0.75 4.29 4.09 2cviB1 GLU 20 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 2cviB1 GLU 20 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 2cviB1 GLU 20 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 2cviB1 GLU 20 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 2cviB1 LYS 21 H 0.01 0.57 -0.08 -0.55 8.42 8.37 2cviB1 LYS 21 HA 0.01 0.02 0.48 -0.75 4.32 4.09 2cviB1 LYS 21 HB2 0.01 0.06 0.16 -0.04 1.87 2.06 2cviB1 LYS 21 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 2cviB1 LYS 21 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 2cviB1 LYS 21 HG3 0.01 0.02 0.07 -0.04 1.46 1.51 2cviB1 LYS 21 HD2 0.01 -0.03 -0.14 -0.04 1.69 1.49 2cviB1 LYS 21 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2cviB1 LYS 21 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2cviB1 LYS 21 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2cviB1 LEU 22 H 0.03 0.59 -0.23 -0.55 8.37 8.21 2cviB1 LEU 22 HA 0.08 0.03 0.52 -0.75 4.35 4.22 2cviB1 LEU 22 HB2 0.04 0.11 0.10 -0.04 1.64 1.85 2cviB1 LEU 22 HB3 0.09 -0.07 -0.02 -0.04 1.64 1.59 2cviB1 LEU 22 HG 0.04 0.09 0.01 -0.04 1.64 1.73 2cviB1 LEU 22 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.78 2cviB1 LEU 22 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 2cviB1 LEU 23 H 0.01 0.47 -0.08 -0.55 8.37 8.22 2cviB1 LEU 23 HA -0.01 0.11 0.34 -0.75 4.35 4.03 2cviB1 LEU 23 HB2 -0.01 0.00 0.11 -0.04 1.64 1.70 2cviB1 LEU 23 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.56 2cviB1 LEU 23 HG -0.03 0.02 -0.03 -0.04 1.64 1.57 2cviB1 LEU 23 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.71 2cviB1 LEU 23 HD23 -0.06 -0.02 -0.23 -0.04 0.89 0.54 2cviB1 ALA 24 H 0.01 0.31 -0.51 -0.55 8.40 7.67 2cviB1 ALA 24 HA 0.00 0.03 0.50 -0.75 4.34 4.12 2cviB1 ALA 24 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 2cviB1 MET 25 H 0.04 0.50 -0.42 -0.55 8.47 8.04 2cviB1 MET 25 HA 0.05 0.08 0.63 -0.75 4.52 4.52 2cviB1 MET 25 HB2 0.14 0.09 0.18 -0.04 2.15 2.52 2cviB1 MET 25 HB3 0.21 -0.16 0.09 -0.04 2.03 2.13 2cviB1 MET 25 HG2 0.09 -0.04 -0.00 -0.04 2.63 2.64 2cviB1 MET 25 HG3 0.08 0.25 0.11 -0.04 2.56 2.96 2cviB1 MET 25 HE3 -0.00 0.02 -0.12 -0.04 2.10 1.96 2cviB1 PRO 26 HA -0.03 0.22 0.44 -0.51 4.44 4.56 2cviB1 PRO 26 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.23 2cviB1 PRO 26 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 2cviB1 PRO 26 HG2 0.01 -0.05 0.12 -0.04 2.03 2.07 2cviB1 PRO 26 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 2cviB1 PRO 26 HD2 0.05 0.02 0.26 -0.04 3.68 3.97 2cviB1 PRO 26 HD3 0.02 0.25 0.26 -0.04 3.65 4.15 2cviB1 GLU 27 H -0.08 0.04 -0.24 -0.55 8.60 7.77 2cviB1 GLU 27 HA -0.18 0.16 0.39 -0.75 4.29 3.91 2cviB1 GLU 27 HB2 -0.82 0.00 0.01 -0.04 2.09 1.23 2cviB1 GLU 27 HB3 -0.61 -0.05 0.06 -0.04 1.99 1.35 2cviB1 GLU 27 HG2 -0.23 -0.06 0.01 -0.04 2.34 2.02 2cviB1 GLU 27 HG3 -0.14 0.02 0.03 -0.04 2.34 2.21 2cviB1 VAL 28 H -0.11 0.35 -0.38 -0.55 8.24 7.55 2cviB1 VAL 28 HA -0.16 0.04 0.76 -0.75 4.13 4.03 2cviB1 VAL 28 HB -0.01 0.34 0.09 -0.04 2.12 2.50 2cviB1 VAL 28 HG13 -0.02 -0.05 -0.26 -0.04 0.97 0.59 2cviB1 VAL 28 HG23 0.04 -0.08 -0.08 -0.04 0.95 0.79 2cviB1 LYS 29 H -0.12 0.48 0.44 -0.55 8.42 8.67 2cviB1 LYS 29 HA -0.06 0.22 0.73 -0.75 4.32 4.45 2cviB1 LYS 29 HB2 -0.09 -0.06 0.03 -0.04 1.87 1.71 2cviB1 LYS 29 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.68 2cviB1 LYS 29 HG2 -0.12 0.02 0.02 -0.04 1.46 1.33 2cviB1 LYS 29 HG3 -0.08 -0.08 -0.03 -0.04 1.46 1.23 2cviB1 LYS 29 HD2 -0.06 -0.06 -0.04 -0.04 1.69 1.49 2cviB1 LYS 29 HD3 -0.08 0.14 -0.47 -0.04 1.68 1.23 2cviB1 LYS 29 HE2 -0.12 0.09 0.07 -0.04 2.99 2.99 2cviB1 LYS 29 HE3 -0.08 -0.13 -0.00 -0.04 2.99 2.74 2cviB1 GLU 30 H -0.07 0.33 0.30 -0.55 8.60 8.61 2cviB1 GLU 30 HA -0.11 0.20 0.71 -0.75 4.29 4.33 2cviB1 GLU 30 HB2 0.13 -0.10 0.00 -0.04 2.09 2.08 2cviB1 GLU 30 HB3 -0.07 -0.00 0.07 -0.04 1.99 1.94 2cviB1 GLU 30 HG2 -0.00 0.13 -0.02 -0.04 2.34 2.41 2cviB1 GLU 30 HG3 -0.00 -0.09 -0.53 -0.04 2.34 1.68 2cviB1 ALA 31 H -0.39 0.34 0.19 -0.55 8.40 8.00 2cviB1 ALA 31 HA 0.06 0.15 0.74 -0.75 4.34 4.53 2cviB1 ALA 31 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.36 2cviB1 TYR 32 H 0.22 0.55 0.30 -0.55 8.29 8.82 2cviB1 TYR 32 HA 0.04 0.16 0.95 -0.75 4.56 4.95 2cviB1 TYR 32 HB2 0.06 -0.09 0.05 -0.04 3.06 3.03 2cviB1 TYR 32 HB3 0.05 0.10 -0.05 -0.04 2.98 3.03 2cviB1 TYR 32 HD2 0.06 0.11 -0.08 -0.04 7.15 7.19 2cviB1 TYR 32 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.76 2cviB1 VAL 33 H 0.10 0.16 0.17 -0.55 8.24 8.12 2cviB1 VAL 33 HA 0.10 0.23 0.87 -0.75 4.13 4.57 2cviB1 VAL 33 HB 0.07 -0.02 0.12 -0.04 2.12 2.24 2cviB1 VAL 33 HG13 0.07 0.02 -0.00 -0.04 0.97 1.02 2cviB1 VAL 33 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.85 2cviB1 VAL 34 H 0.10 0.71 0.19 -0.55 8.24 8.69 2cviB1 VAL 34 HA 0.12 0.19 0.95 -0.75 4.13 4.64 2cviB1 VAL 34 HB 0.08 0.02 -0.13 -0.04 2.12 2.04 2cviB1 VAL 34 HG13 0.09 0.01 -0.40 -0.04 0.97 0.63 2cviB1 VAL 34 HG23 0.09 0.05 -0.53 -0.04 0.95 0.51 2cviB1 TYR 35 H 0.18 0.20 0.13 -0.55 8.29 8.25 2cviB1 TYR 35 HA 0.03 0.14 0.79 -0.75 4.56 4.76 2cviB1 TYR 35 HB2 0.02 -0.00 0.05 -0.04 3.06 3.09 2cviB1 TYR 35 HB3 0.02 -0.01 0.17 -0.04 2.98 3.12 2cviB1 TYR 35 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.07 2cviB1 TYR 35 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 2cviB1 GLY 36 H -0.29 0.42 0.15 -0.55 8.43 8.17 2cviB1 GLY 36 HA2 -0.13 0.05 0.36 -0.51 4.01 3.78 2cviB1 GLY 36 HA3 -0.02 0.02 0.37 -0.51 4.01 3.87 2cviB1 GLU 37 H -0.01 0.12 0.11 -0.55 8.60 8.27 2cviB1 GLU 37 HA -0.13 0.12 0.43 -0.75 4.29 3.95 2cviB1 GLU 37 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 2cviB1 GLU 37 HB3 -0.17 0.03 0.01 -0.04 1.99 1.82 2cviB1 GLU 37 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 2cviB1 GLU 37 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 2cviB1 TYR 38 H 0.13 0.02 -0.25 -0.55 8.29 7.63 2cviB1 TYR 38 HA -0.01 0.20 0.79 -0.75 4.56 4.78 2cviB1 TYR 38 HB2 0.00 -0.03 -0.06 -0.04 3.06 2.93 2cviB1 TYR 38 HB3 0.01 0.02 0.09 -0.04 2.98 3.06 2cviB1 TYR 38 HD2 0.00 -0.08 -0.36 -0.04 7.15 6.67 2cviB1 TYR 38 HE2 0.00 -0.00 -0.26 -0.04 6.85 6.55 2cviB1 ASP 39 H 0.17 0.54 0.40 -0.55 8.40 8.97 2cviB1 ASP 39 HA 0.06 0.27 0.84 -0.75 4.63 5.04 2cviB1 ASP 39 HB2 0.08 0.05 0.17 -0.04 2.71 2.97 2cviB1 ASP 39 HB3 0.06 -0.07 0.11 -0.04 2.70 2.75 2cviB1 LEU 40 H 0.13 0.35 0.35 -0.55 8.37 8.65 2cviB1 LEU 40 HA 0.11 0.29 0.97 -0.75 4.35 4.97 2cviB1 LEU 40 HB2 0.08 -0.08 -0.03 -0.04 1.64 1.57 2cviB1 LEU 40 HB3 0.09 0.04 -0.08 -0.04 1.64 1.66 2cviB1 LEU 40 HG 0.08 0.05 0.03 -0.04 1.64 1.76 2cviB1 LEU 40 HD13 0.06 -0.05 -0.24 -0.04 0.93 0.66 2cviB1 LEU 40 HD23 0.05 0.00 -0.15 -0.04 0.89 0.75 2cviB1 ILE 41 H 0.17 0.60 0.30 -0.55 8.25 8.77 2cviB1 ILE 41 HA 0.07 0.23 0.73 -0.75 4.18 4.46 2cviB1 ILE 41 HB 0.04 -0.02 -0.09 -0.04 1.89 1.78 2cviB1 ILE 41 HG12 0.29 0.00 -0.27 -0.04 1.49 1.47 2cviB1 ILE 41 HG13 0.13 0.00 -0.17 -0.04 1.21 1.13 2cviB1 ILE 41 HG23 0.07 -0.00 -0.06 -0.04 0.93 0.90 2cviB1 ILE 41 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 2cviB1 VAL 42 H 0.11 0.48 0.22 -0.55 8.24 8.50 2cviB1 VAL 42 HA 0.12 0.18 1.07 -0.75 4.13 4.74 2cviB1 VAL 42 HB 0.06 -0.04 0.11 -0.04 2.12 2.21 2cviB1 VAL 42 HG13 0.04 0.03 -0.10 -0.04 0.97 0.89 2cviB1 VAL 42 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 2cviB1 LYS 43 H -0.01 0.68 0.31 -0.55 8.42 8.84 2cviB1 LYS 43 HA -0.49 0.30 1.09 -0.75 4.32 4.46 2cviB1 LYS 43 HB2 -0.18 -0.04 -0.02 -0.04 1.87 1.60 2cviB1 LYS 43 HB3 -0.12 -0.11 0.20 -0.04 1.79 1.73 2cviB1 LYS 43 HG2 -0.37 0.05 -0.21 -0.04 1.46 0.89 2cviB1 LYS 43 HG3 -1.21 0.00 -0.03 -0.04 1.46 0.18 2cviB1 LYS 43 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 2cviB1 LYS 43 HD3 -0.08 -0.00 -0.09 -0.04 1.68 1.46 2cviB1 LYS 43 HE2 -0.14 0.02 -0.09 -0.04 2.99 2.74 2cviB1 LYS 43 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.81 2cviB1 VAL 44 H -0.29 0.63 0.47 -0.55 8.24 8.50 2cviB1 VAL 44 HA -0.24 0.33 1.06 -0.75 4.13 4.53 2cviB1 VAL 44 HB -0.16 -0.10 0.11 -0.04 2.12 1.92 2cviB1 VAL 44 HG13 -0.51 -0.01 -0.19 -0.04 0.97 0.22 2cviB1 VAL 44 HG23 -0.08 0.00 -0.22 -0.04 0.95 0.62 2cviB1 GLU 45 H -0.21 0.74 0.40 -0.55 8.60 8.99 2cviB1 GLU 45 HA -0.13 0.31 1.13 -0.75 4.29 4.86 2cviB1 GLU 45 HB2 -0.10 0.03 0.11 -0.04 2.09 2.09 2cviB1 GLU 45 HB3 -0.08 0.01 0.01 -0.04 1.99 1.88 2cviB1 GLU 45 HG2 -0.11 0.01 -0.00 -0.04 2.34 2.20 2cviB1 GLU 45 HG3 -0.14 -0.08 -0.31 -0.04 2.34 1.77 2cviB1 THR 46 H -0.08 0.66 0.34 -0.55 8.28 8.65 2cviB1 THR 46 HA -0.08 0.22 0.86 -0.75 4.39 4.63 2cviB1 THR 46 HB -0.04 -0.20 0.09 -0.04 4.32 4.14 2cviB1 THR 46 HG23 -0.13 0.02 -0.29 -0.04 1.22 0.78 2cviB1 ASP 47 H -0.03 0.13 0.18 -0.55 8.40 8.13 2cviB1 ASP 47 HA -0.01 0.18 0.54 -0.75 4.63 4.58 2cviB1 ASP 47 HB2 -0.01 -0.10 0.15 -0.04 2.71 2.71 2cviB1 ASP 47 HB3 -0.00 0.04 0.04 -0.04 2.70 2.74 2cviB1 THR 48 H -0.01 0.03 0.02 -0.55 8.28 7.77 2cviB1 THR 48 HA 0.00 0.40 0.97 -0.75 4.39 5.01 2cviB1 THR 48 HB 0.01 -0.06 0.12 -0.04 4.32 4.34 2cviB1 THR 48 HG23 0.00 0.06 -0.15 -0.04 1.22 1.09 2cviB1 LEU 49 H 0.01 0.27 0.13 -0.55 8.37 8.23 2cviB1 LEU 49 HA 0.00 0.12 0.43 -0.75 4.35 4.15 2cviB1 LEU 49 HB2 0.01 0.08 0.12 -0.04 1.64 1.81 2cviB1 LEU 49 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 2cviB1 LEU 49 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 2cviB1 LEU 49 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 2cviB1 LEU 49 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2cviB1 LYS 50 H 0.01 0.12 -0.10 -0.55 8.42 7.89 2cviB1 LYS 50 HA 0.01 0.11 0.40 -0.75 4.32 4.10 2cviB1 LYS 50 HB2 0.01 0.06 0.08 -0.04 1.87 1.97 2cviB1 LYS 50 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 2cviB1 LYS 50 HG2 0.01 0.01 -0.28 -0.04 1.46 1.16 2cviB1 LYS 50 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 2cviB1 LYS 50 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2cviB1 LYS 50 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 2cviB1 LYS 50 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2cviB1 LYS 50 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2cviB1 ASP 51 H 0.01 0.02 -0.34 -0.55 8.40 7.54 2cviB1 ASP 51 HA 0.03 0.10 0.41 -0.75 4.63 4.42 2cviB1 ASP 51 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 2cviB1 ASP 51 HB3 0.01 0.07 0.03 -0.04 2.70 2.76 2cviB1 LEU 52 H 0.02 0.37 -0.25 -0.55 8.37 7.97 2cviB1 LEU 52 HA 0.07 0.07 0.42 -0.75 4.35 4.15 2cviB1 LEU 52 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 2cviB1 LEU 52 HB3 0.02 0.08 0.13 -0.04 1.64 1.83 2cviB1 LEU 52 HG 0.06 -0.01 -0.32 -0.04 1.64 1.33 2cviB1 LEU 52 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 2cviB1 LEU 52 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 2cviB1 ASP 53 H 0.04 0.59 -0.05 -0.55 8.40 8.42 2cviB1 ASP 53 HA 0.04 0.02 0.31 -0.75 4.63 4.25 2cviB1 ASP 53 HB2 0.02 0.04 0.10 -0.04 2.71 2.82 2cviB1 ASP 53 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 2cviB1 GLN 54 H 0.05 0.45 -0.31 -0.55 8.47 8.11 2cviB1 GLN 54 HA 0.02 0.04 0.41 -0.75 4.36 4.07 2cviB1 GLN 54 HB2 0.03 0.02 0.09 -0.04 2.15 2.25 2cviB1 GLN 54 HB3 0.06 0.08 0.11 -0.04 2.02 2.22 2cviB1 GLN 54 HG2 0.03 -0.02 -0.16 -0.04 2.40 2.21 2cviB1 GLN 54 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 2cviB1 GLN 54 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 2cviB1 GLN 54 HE22 0.03 0.01 -0.07 -0.04 7.69 7.62 2cviB1 PHE 55 H 0.18 0.48 -0.19 -0.55 8.34 8.26 2cviB1 PHE 55 HA -0.01 0.02 0.39 -0.75 4.62 4.27 2cviB1 PHE 55 HB2 -0.01 0.03 0.12 -0.04 3.15 3.25 2cviB1 PHE 55 HB3 -0.01 0.11 0.18 -0.04 3.06 3.29 2cviB1 PHE 55 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.15 2cviB1 PHE 55 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.27 2cviB1 PHE 55 HZ -0.02 0.07 -0.06 -0.04 7.32 7.27 2cviB1 ILE 56 H 0.12 0.64 -0.12 -0.55 8.25 8.34 2cviB1 ILE 56 HA -0.15 -0.06 0.46 -0.75 4.18 3.68 2cviB1 ILE 56 HB 0.03 0.09 0.09 -0.04 1.89 2.06 2cviB1 ILE 56 HG12 0.11 -0.04 -0.04 -0.04 1.49 1.48 2cviB1 ILE 56 HG13 0.20 0.10 0.00 -0.04 1.21 1.47 2cviB1 ILE 56 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2cviB1 ILE 56 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.74 2cviB1 THR 57 H -0.02 0.55 -0.20 -0.55 8.28 8.06 2cviB1 THR 57 HA -0.04 0.02 0.37 -0.75 4.39 3.99 2cviB1 THR 57 HB -0.02 0.03 0.15 -0.04 4.32 4.44 2cviB1 THR 57 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 2cviB1 GLU 58 H -0.09 0.60 -0.06 -0.55 8.60 8.50 2cviB1 GLU 58 HA -0.06 0.15 0.60 -0.75 4.29 4.22 2cviB1 GLU 58 HB2 -0.06 0.04 0.04 -0.04 2.09 2.06 2cviB1 GLU 58 HB3 -0.05 -0.02 0.00 -0.04 1.99 1.88 2cviB1 GLU 58 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 2cviB1 GLU 58 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2cviB1 LYS 59 H -0.31 0.43 -0.14 -0.55 8.42 7.85 2cviB1 LYS 59 HA -0.18 0.21 0.91 -0.75 4.32 4.51 2cviB1 LYS 59 HB2 -1.14 0.10 0.22 -0.04 1.87 1.01 2cviB1 LYS 59 HB3 -0.42 -0.02 0.03 -0.04 1.79 1.34 2cviB1 LYS 59 HG2 -0.26 -0.05 -0.04 -0.04 1.46 1.08 2cviB1 LYS 59 HG3 -0.21 -0.05 0.02 -0.04 1.46 1.17 2cviB1 LYS 59 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 2cviB1 LYS 59 HD3 -0.10 0.14 -0.20 -0.04 1.68 1.48 2cviB1 LYS 59 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2cviB1 LYS 59 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 2cviB1 ILE 60 H -0.47 0.25 0.15 -0.55 8.25 7.63 2cviB1 ILE 60 HA -0.12 0.02 0.24 -0.75 4.18 3.56 2cviB1 ILE 60 HB -0.11 0.09 0.20 -0.04 1.89 2.02 2cviB1 ILE 60 HG12 -0.47 0.02 0.03 -0.04 1.49 1.03 2cviB1 ILE 60 HG13 0.02 -0.05 -0.04 -0.04 1.21 1.10 2cviB1 ILE 60 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2cviB1 ILE 60 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 2cviB1 ARG 61 H -0.10 0.70 -0.02 -0.55 8.46 8.49 2cviB1 ARG 61 HA -0.03 0.06 0.41 -0.75 4.34 4.02 2cviB1 ARG 61 HB2 -0.05 0.25 0.08 -0.04 1.90 2.14 2cviB1 ARG 61 HB3 -0.03 -0.06 0.08 -0.04 1.80 1.75 2cviB1 ARG 61 HG2 -0.02 -0.05 -0.04 -0.04 1.67 1.52 2cviB1 ARG 61 HG3 -0.04 0.12 -0.05 -0.04 1.67 1.66 2cviB1 ARG 61 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 2cviB1 ARG 61 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2cviB1 LYS 62 H -0.08 0.30 -0.81 -0.55 8.42 7.28 2cviB1 LYS 62 HA -0.03 0.14 0.82 -0.75 4.32 4.49 2cviB1 LYS 62 HB2 -0.06 0.21 -0.06 -0.04 1.87 1.92 2cviB1 LYS 62 HB3 -0.03 -0.11 0.15 -0.04 1.79 1.76 2cviB1 LYS 62 HG2 -0.03 -0.04 -0.09 -0.04 1.46 1.26 2cviB1 LYS 62 HG3 -0.05 0.12 -0.13 -0.04 1.46 1.36 2cviB1 LYS 62 HD2 -0.04 0.16 0.09 -0.04 1.69 1.86 2cviB1 LYS 62 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.57 2cviB1 LYS 62 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2cviB1 LYS 62 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 2cviB1 MET 63 H -0.05 0.46 -0.29 -0.55 8.47 8.05 2cviB1 MET 63 HA -0.02 0.19 0.97 -0.75 4.52 4.90 2cviB1 MET 63 HB2 -0.04 0.11 0.06 -0.04 2.15 2.24 2cviB1 MET 63 HB3 -0.03 0.07 0.23 -0.04 2.03 2.26 2cviB1 MET 63 HG2 -0.01 -0.28 -0.04 -0.04 2.63 2.26 2cviB1 MET 63 HG3 -0.01 0.05 0.06 -0.04 2.56 2.62 2cviB1 MET 63 HE3 -0.01 0.02 -0.09 -0.04 2.10 1.97 2cviB1 PRO 64 HA -0.01 0.22 0.48 -0.51 4.44 4.62 2cviB1 PRO 64 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.21 2cviB1 PRO 64 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 2cviB1 PRO 64 HG2 -0.00 -0.05 0.01 -0.04 2.03 1.94 2cviB1 PRO 64 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2cviB1 PRO 64 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 2cviB1 PRO 64 HD3 -0.01 0.30 -0.01 -0.04 3.65 3.89 2cviB1 GLU 65 H -0.00 0.07 -0.45 -0.55 8.60 7.67 2cviB1 GLU 65 HA 0.01 0.04 0.36 -0.75 4.29 3.94 2cviB1 GLU 65 HB2 0.01 0.05 -0.02 -0.04 2.09 2.08 2cviB1 GLU 65 HB3 0.01 -0.10 0.06 -0.04 1.99 1.91 2cviB1 GLU 65 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 2cviB1 GLU 65 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 2cviB1 ILE 66 H 0.00 0.54 -0.34 -0.55 8.25 7.89 2cviB1 ILE 66 HA 0.03 0.01 0.71 -0.75 4.18 4.18 2cviB1 ILE 66 HB 0.00 0.27 0.16 -0.04 1.89 2.28 2cviB1 ILE 66 HG12 0.02 -0.07 -0.10 -0.04 1.49 1.30 2cviB1 ILE 66 HG13 0.01 -0.12 -0.07 -0.04 1.21 0.99 2cviB1 ILE 66 HG23 0.03 -0.04 -0.16 -0.04 0.93 0.72 2cviB1 ILE 66 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 2cviB1 GLN 67 H 0.03 0.55 0.38 -0.55 8.47 8.88 2cviB1 GLN 67 HA 0.01 0.22 0.78 -0.75 4.36 4.62 2cviB1 GLN 67 HB2 0.02 -0.04 -0.12 -0.04 2.15 1.96 2cviB1 GLN 67 HB3 0.01 -0.04 -0.03 -0.04 2.02 1.92 2cviB1 GLN 67 HG2 0.01 0.10 -0.16 -0.04 2.40 2.31 2cviB1 GLN 67 HG3 0.01 0.06 -0.28 -0.04 2.39 2.14 2cviB1 GLN 67 HE21 0.00 -0.09 -0.01 -0.04 6.97 6.83 2cviB1 GLN 67 HE22 0.00 0.09 -0.05 -0.04 7.69 7.69 2cviB1 MET 68 H 0.06 0.30 0.30 -0.55 8.47 8.58 2cviB1 MET 68 HA 0.06 0.20 0.67 -0.75 4.52 4.68 2cviB1 MET 68 HB2 0.12 -0.13 0.03 -0.04 2.15 2.13 2cviB1 MET 68 HB3 0.10 0.05 0.09 -0.04 2.03 2.23 2cviB1 MET 68 HG2 0.02 0.22 -0.14 -0.04 2.63 2.68 2cviB1 MET 68 HG3 0.02 -0.10 -0.29 -0.04 2.56 2.14 2cviB1 MET 68 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 2cviB1 THR 69 H 0.08 0.27 0.18 -0.55 8.28 8.26 2cviB1 THR 69 HA 0.07 0.33 0.85 -0.75 4.39 4.89 2cviB1 THR 69 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 2cviB1 THR 69 HG23 0.03 -0.00 -0.24 -0.04 1.22 0.96 2cviB1 SER 70 H -0.12 0.56 0.23 -0.55 8.46 8.59 2cviB1 SER 70 HA -0.01 0.12 0.68 -0.75 4.49 4.53 2cviB1 SER 70 HB2 0.00 0.05 -0.06 -0.04 3.95 3.90 2cviB1 SER 70 HB3 -0.39 -0.08 0.13 -0.04 3.93 3.55 2cviB1 THR 71 H -0.00 0.19 0.12 -0.55 8.28 8.04 2cviB1 THR 71 HA 0.00 0.23 0.96 -0.75 4.39 4.83 2cviB1 THR 71 HB 0.01 0.00 0.07 -0.04 4.32 4.36 2cviB1 THR 71 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.97 2cviB1 MET 72 H 0.05 0.55 0.33 -0.55 8.47 8.86 2cviB1 MET 72 HA 0.02 0.12 0.95 -0.75 4.52 4.86 2cviB1 MET 72 HB2 0.06 0.09 0.16 -0.04 2.15 2.42 2cviB1 MET 72 HB3 0.06 0.00 -0.03 -0.04 2.03 2.02 2cviB1 MET 72 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.55 2cviB1 MET 72 HG3 0.00 0.03 0.09 -0.04 2.56 2.64 2cviB1 MET 72 HE3 -0.06 0.03 -0.10 -0.04 2.10 1.93 2cviB1 ILE 73 H 0.03 0.20 0.19 -0.55 8.25 8.12 2cviB1 ILE 73 HA 0.04 0.43 1.37 -0.75 4.18 5.26 2cviB1 ILE 73 HB 0.00 0.04 -0.04 -0.04 1.89 1.85 2cviB1 ILE 73 HG12 0.01 -0.02 0.08 -0.04 1.49 1.51 2cviB1 ILE 73 HG13 0.00 0.00 -0.09 -0.04 1.21 1.09 2cviB1 ILE 73 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 2cviB1 ILE 73 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 2cviB1 ALA 74 H 0.03 0.75 0.38 -0.55 8.40 9.02 2cviB1 ALA 74 HA 0.01 0.15 0.86 -0.75 4.34 4.60 2cviB1 ALA 74 HB3 0.05 0.00 0.04 -0.04 1.41 1.47 2cviB1 ILE 75 H -0.03 0.20 0.12 -0.55 8.25 8.00 2cviB1 ILE 75 HA -0.03 0.25 1.06 -0.75 4.18 4.71 2cviB1 ILE 75 HB -0.06 -0.03 0.15 -0.04 1.89 1.91 2cviB1 ILE 75 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.38 2cviB1 ILE 75 HG13 -0.02 -0.07 -0.23 -0.04 1.21 0.84 2cviB1 ILE 75 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.71 2cviB1 ILE 75 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 2cviB1 LEU 76 H -0.05 0.86 0.23 -0.55 8.37 8.86 2cviB1 LEU 76 HA -0.14 0.08 0.88 -0.75 4.35 4.42 2cviB1 LEU 76 HB2 -0.05 -0.05 -0.08 -0.04 1.64 1.42 2cviB1 LEU 76 HB3 -0.06 0.09 0.17 -0.04 1.64 1.79 2cviB1 LEU 76 HG -0.23 -0.03 -0.15 -0.04 1.64 1.19 2cviB1 LEU 76 HD13 -0.16 -0.01 -0.03 -0.04 0.93 0.70 2cviB1 LEU 76 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2cviB1 GLU 77 H -0.18 0.26 0.06 -0.55 8.60 8.20 2cviB1 GLU 77 HA -0.08 0.22 0.85 -0.75 4.29 4.52 2cviB1 GLU 77 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.10 2cviB1 GLU 77 HB3 0.06 -0.14 -0.04 -0.04 1.99 1.83 2cviB1 GLU 77 HG2 0.02 0.12 0.00 -0.04 2.34 2.45 2cviB1 GLU 77 HG3 -0.02 0.09 -0.43 -0.04 2.34 1.94 2cviB1 HIS 78 H -0.02 0.24 0.11 -0.55 8.41 8.20 2cviB1 HIS 78 HA -0.11 0.19 0.69 -0.75 4.63 4.65 2cviB1 HIS 78 HB2 -0.12 0.02 0.08 -0.04 3.26 3.20 2cviB1 HIS 78 HB3 -0.30 0.03 0.13 -0.04 3.20 3.01 2cviB1 HIS 78 HD2 0.00 0.04 -0.02 -0.04 6.97 6.95 2cviB1 HIS 78 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.65 2cviB1 HIS 79 H 0.07 0.07 -0.23 -0.55 8.41 7.78 2cviB1 HIS 79 HA -0.06 0.21 0.78 -0.75 4.63 4.80 2cviB1 HIS 79 HB2 -0.05 0.04 0.10 -0.04 3.26 3.31 2cviB1 HIS 79 HB3 -0.25 0.01 0.20 -0.04 3.20 3.10 2cviB1 HIS 79 HD2 -0.01 -0.04 -0.09 -0.04 6.97 6.79 2cviB1 HIS 79 HE1 -0.15 0.00 -0.02 -0.04 7.75 7.54 2cviB1 HIS 80 H 0.14 0.27 -0.17 -0.55 8.41 8.10 2cviB1 HIS 80 HA -0.00 0.08 0.34 -0.75 4.63 4.30 2cviB1 HIS 80 HB2 -0.07 0.04 0.08 -0.04 3.26 3.27 2cviB1 HIS 80 HB3 -0.14 0.00 0.02 -0.04 3.20 3.05 2cviB1 HIS 80 HD2 -0.83 0.00 -0.15 -0.04 6.97 5.95 2cviB1 HIS 80 HE1 -0.07 -0.03 0.01 -0.04 7.75 7.61 2cviB1 HIS 81 H 0.30 0.05 -0.38 -0.55 8.41 7.83 2cviB1 HIS 81 HA 0.06 0.23 0.80 -0.75 4.63 4.95 2cviB1 HIS 81 HB2 0.15 -0.00 -0.00 -0.04 3.26 3.36 2cviB1 HIS 81 HB3 0.05 0.01 0.15 -0.04 3.20 3.37 2cviB1 HIS 81 HD2 0.10 0.01 -0.00 -0.04 6.97 7.04 2cviB1 HIS 81 HE1 0.13 0.01 -0.03 -0.04 7.75 7.81 2cviB1 HIS 82 H 0.34 0.51 -0.40 -0.55 8.41 8.31 2cviB1 HIS 82 HA 0.03 0.15 0.84 -0.75 4.63 4.90 2cviB1 HIS 82 HB2 0.12 0.10 0.23 -0.04 3.26 3.67 2cviB1 HIS 82 HB3 0.03 0.02 0.08 -0.04 3.20 3.28 2cviB1 HIS 82 HD2 0.05 0.01 0.00 -0.04 6.97 6.99 2cviB1 HIS 82 HE1 0.12 0.00 -0.02 -0.04 7.75 7.81 2cviB1 HIS 83 H -0.20 0.23 -0.05 -0.55 8.41 7.84 2cviB1 HIS 83 HA 0.02 0.23 0.61 -0.75 4.63 4.74 2cviB1 HIS 83 HB2 -0.01 0.00 0.05 -0.04 3.26 3.27 2cviB1 HIS 83 HB3 -0.02 0.07 -0.20 -0.04 3.20 3.01 2cviB1 HIS 83 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.92 2cviB1 HIS 83 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74