============================================================================= 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 -31.988 7.792 -2.732 -99.200 -91.000 TYR 32 0.840 -36.878 2.884 -7.168 -99.200 -91.000 TYR 35 0.840 -40.864 -8.657 -1.007 -99.200 -91.000 TYR 38 0.840 -35.415 0.956 6.580 -99.200 -91.000 PHE 55 1.000 -42.327 14.380 1.713 -99.200 -91.000 HIS 78 0.900 -25.663 9.417 -9.414 -99.200 -91.000 HIS 79 0.900 -25.670 13.724 -11.352 -99.200 -91.000 HIS 80 0.900 -17.079 15.234 -5.927 -99.200 -91.000 HIS 81 0.900 -14.452 15.932 -8.613 -99.200 -91.000 HIS 82 0.900 -17.161 11.463 -13.753 -99.200 -91.000 HIS 83 0.900 -20.578 19.441 -12.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cviA1 MET 1 HA -0.04 0.03 0.29 -0.75 4.52 4.05 2cviA1 MET 1 HB2 -0.04 -0.05 0.01 -0.04 2.15 2.03 2cviA1 MET 1 HB3 -0.05 -0.06 -0.02 -0.04 2.03 1.86 2cviA1 MET 1 HG2 -0.06 0.05 -0.28 -0.04 2.63 2.30 2cviA1 MET 1 HG3 -0.06 -0.01 -0.14 -0.04 2.56 2.31 2cviA1 MET 1 HE3 -0.06 -0.01 -0.13 -0.04 2.10 1.86 2cviA1 VAL 2 H -0.05 0.72 0.20 -0.55 8.24 8.56 2cviA1 VAL 2 HA -0.04 0.18 0.84 -0.75 4.13 4.36 2cviA1 VAL 2 HB -0.05 -0.08 -0.11 -0.04 2.12 1.85 2cviA1 VAL 2 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.68 2cviA1 VAL 2 HG23 -0.02 0.00 -0.26 -0.04 0.95 0.63 2cviA1 THR 3 H -0.04 0.26 0.21 -0.55 8.28 8.17 2cviA1 THR 3 HA -0.11 0.34 1.06 -0.75 4.39 4.94 2cviA1 THR 3 HB -0.02 -0.05 0.13 -0.04 4.32 4.33 2cviA1 THR 3 HG23 -0.08 -0.00 -0.07 -0.04 1.22 1.02 2cviA1 ALA 4 H -0.20 0.74 0.41 -0.55 8.40 8.81 2cviA1 ALA 4 HA 0.00 0.14 0.93 -0.75 4.34 4.66 2cviA1 ALA 4 HB3 -0.04 -0.01 -0.16 -0.04 1.41 1.15 2cviA1 PHE 5 H 0.18 0.58 0.36 -0.55 8.34 8.90 2cviA1 PHE 5 HA -0.00 0.36 1.16 -0.75 4.62 5.38 2cviA1 PHE 5 HB2 -0.02 -0.03 0.21 -0.04 3.15 3.26 2cviA1 PHE 5 HB3 -0.03 0.00 -0.01 -0.04 3.06 2.98 2cviA1 PHE 5 HD2 0.01 0.00 -0.13 -0.04 7.28 7.12 2cviA1 PHE 5 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 2cviA1 PHE 5 HZ 0.06 0.00 -0.06 -0.04 7.32 7.28 2cviA1 ILE 6 H 0.05 0.72 0.31 -0.55 8.25 8.78 2cviA1 ILE 6 HA 0.02 0.14 0.94 -0.75 4.18 4.52 2cviA1 ILE 6 HB 0.08 -0.02 0.10 -0.04 1.89 2.00 2cviA1 ILE 6 HG12 0.06 -0.02 -0.17 -0.04 1.49 1.32 2cviA1 ILE 6 HG13 0.01 -0.03 -0.25 -0.04 1.21 0.90 2cviA1 ILE 6 HG23 0.06 0.01 -0.22 -0.04 0.93 0.74 2cviA1 ILE 6 HD13 0.20 0.01 -0.15 -0.04 0.88 0.90 2cviA1 LEU 7 H -0.13 0.73 0.33 -0.55 8.37 8.75 2cviA1 LEU 7 HA -0.14 0.17 0.90 -0.75 4.35 4.53 2cviA1 LEU 7 HB2 -0.82 0.05 0.22 -0.04 1.64 1.04 2cviA1 LEU 7 HB3 -1.64 -0.03 0.00 -0.04 1.64 -0.07 2cviA1 LEU 7 HG -0.47 -0.02 -0.03 -0.04 1.64 1.08 2cviA1 LEU 7 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 2cviA1 LEU 7 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.60 2cviA1 MET 8 H 0.06 0.65 0.40 -0.55 8.47 9.03 2cviA1 MET 8 HA 0.12 0.37 1.24 -0.75 4.52 5.50 2cviA1 MET 8 HB2 0.09 -0.12 0.01 -0.04 2.15 2.09 2cviA1 MET 8 HB3 0.08 0.08 -0.03 -0.04 2.03 2.12 2cviA1 MET 8 HG2 0.06 0.03 -0.31 -0.04 2.63 2.37 2cviA1 MET 8 HG3 0.06 0.07 -0.35 -0.04 2.56 2.30 2cviA1 MET 8 HE3 0.11 0.00 -0.13 -0.04 2.10 2.04 2cviA1 VAL 9 H 0.14 0.73 0.40 -0.55 8.24 8.96 2cviA1 VAL 9 HA 0.11 0.03 0.87 -0.75 4.13 4.38 2cviA1 VAL 9 HB 0.07 -0.06 0.19 -0.04 2.12 2.28 2cviA1 VAL 9 HG13 0.02 0.02 -0.05 -0.04 0.97 0.91 2cviA1 VAL 9 HG23 0.06 0.03 -0.01 -0.04 0.95 0.99 2cviA1 THR 10 H 0.06 0.19 0.19 -0.55 8.28 8.18 2cviA1 THR 10 HA 0.04 0.26 1.26 -0.75 4.39 5.19 2cviA1 THR 10 HB 0.04 0.07 0.03 -0.04 4.32 4.42 2cviA1 THR 10 HG23 0.06 -0.02 -0.29 -0.04 1.22 0.94 2cviA1 ALA 11 H 0.02 0.60 0.30 -0.55 8.40 8.77 2cviA1 ALA 11 HA 0.01 0.04 0.54 -0.75 4.34 4.18 2cviA1 ALA 11 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2cviA1 ALA 12 H 0.01 0.12 0.19 -0.55 8.40 8.18 2cviA1 ALA 12 HA 0.03 0.01 0.45 -0.75 4.34 4.07 2cviA1 ALA 12 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2cviA1 GLY 13 H 0.04 0.11 0.21 -0.55 8.43 8.24 2cviA1 GLY 13 HA2 0.03 0.01 0.39 -0.51 4.01 3.92 2cviA1 GLY 13 HA3 0.02 0.20 0.56 -0.51 4.01 4.28 2cviA1 LYS 14 H 0.03 0.40 -0.28 -0.55 8.42 8.01 2cviA1 LYS 14 HA 0.02 0.19 0.88 -0.75 4.32 4.65 2cviA1 LYS 14 HB2 0.02 0.15 -0.01 -0.04 1.87 2.00 2cviA1 LYS 14 HB3 0.02 -0.06 0.09 -0.04 1.79 1.79 2cviA1 LYS 14 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 2cviA1 LYS 14 HG3 0.02 0.04 -0.35 -0.04 1.46 1.13 2cviA1 LYS 14 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.63 2cviA1 LYS 14 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2cviA1 LYS 14 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 2cviA1 LYS 14 HE3 0.01 0.08 -0.08 -0.04 2.99 2.96 2cviA1 GLU 15 H 0.04 0.08 -0.09 -0.55 8.60 8.08 2cviA1 GLU 15 HA 0.05 0.11 0.31 -0.75 4.29 4.00 2cviA1 GLU 15 HB2 0.05 -0.06 0.10 -0.04 2.09 2.14 2cviA1 GLU 15 HB3 0.06 0.08 0.00 -0.04 1.99 2.09 2cviA1 GLU 15 HG2 0.10 0.15 0.07 -0.04 2.34 2.62 2cviA1 GLU 15 HG3 0.07 0.03 0.02 -0.04 2.34 2.42 2cviA1 ARG 16 H 0.03 0.15 -0.12 -0.55 8.46 7.97 2cviA1 ARG 16 HA 0.02 0.11 0.48 -0.75 4.34 4.19 2cviA1 ARG 16 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 2cviA1 ARG 16 HB3 0.01 0.07 -0.03 -0.04 1.80 1.81 2cviA1 ARG 16 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 2cviA1 ARG 16 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 2cviA1 ARG 16 HD2 0.01 0.01 0.00 -0.04 3.22 3.21 2cviA1 ARG 16 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 2cviA1 GLU 17 H 0.02 0.11 -0.24 -0.55 8.60 7.94 2cviA1 GLU 17 HA 0.01 0.08 0.40 -0.75 4.29 4.02 2cviA1 GLU 17 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2cviA1 GLU 17 HB3 0.01 0.05 0.12 -0.04 1.99 2.14 2cviA1 GLU 17 HG2 0.01 0.03 -0.44 -0.04 2.34 1.90 2cviA1 GLU 17 HG3 0.01 0.00 -0.02 -0.04 2.34 2.28 2cviA1 VAL 18 H 0.02 0.58 -0.13 -0.55 8.24 8.16 2cviA1 VAL 18 HA 0.01 0.06 0.43 -0.75 4.13 3.88 2cviA1 VAL 18 HB 0.03 0.10 0.06 -0.04 2.12 2.26 2cviA1 VAL 18 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.74 2cviA1 VAL 18 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 2cviA1 MET 19 H 0.02 0.53 -0.16 -0.55 8.47 8.32 2cviA1 MET 19 HA 0.02 -0.02 0.35 -0.75 4.52 4.12 2cviA1 MET 19 HB2 0.02 0.15 0.29 -0.04 2.15 2.56 2cviA1 MET 19 HB3 0.00 0.03 -0.01 -0.04 2.03 2.01 2cviA1 MET 19 HG2 0.02 -0.04 -0.08 -0.04 2.63 2.49 2cviA1 MET 19 HG3 0.03 -0.03 -0.14 -0.04 2.56 2.38 2cviA1 MET 19 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2cviA1 GLU 20 H 0.01 0.63 -0.21 -0.55 8.60 8.47 2cviA1 GLU 20 HA -0.00 0.04 0.44 -0.75 4.29 4.02 2cviA1 GLU 20 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 2cviA1 GLU 20 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 2cviA1 GLU 20 HG2 0.00 0.12 0.05 -0.04 2.34 2.47 2cviA1 GLU 20 HG3 -0.00 -0.04 -0.00 -0.04 2.34 2.26 2cviA1 LYS 21 H 0.01 0.40 -0.19 -0.55 8.42 8.08 2cviA1 LYS 21 HA 0.01 0.04 0.46 -0.75 4.32 4.08 2cviA1 LYS 21 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 2cviA1 LYS 21 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 2cviA1 LYS 21 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 2cviA1 LYS 21 HG3 0.01 0.12 0.07 -0.04 1.46 1.61 2cviA1 LYS 21 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 2cviA1 LYS 21 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2cviA1 LYS 21 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2cviA1 LYS 21 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2cviA1 LEU 22 H 0.03 0.65 -0.20 -0.55 8.37 8.30 2cviA1 LEU 22 HA 0.08 0.01 0.44 -0.75 4.35 4.12 2cviA1 LEU 22 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 2cviA1 LEU 22 HB3 0.08 -0.07 -0.08 -0.04 1.64 1.54 2cviA1 LEU 22 HG 0.04 0.13 -0.03 -0.04 1.64 1.74 2cviA1 LEU 22 HD13 0.06 -0.04 -0.17 -0.04 0.93 0.74 2cviA1 LEU 22 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.86 2cviA1 LEU 23 H 0.01 0.68 -0.04 -0.55 8.37 8.48 2cviA1 LEU 23 HA -0.01 0.04 0.26 -0.75 4.35 3.89 2cviA1 LEU 23 HB2 -0.01 0.06 0.11 -0.04 1.64 1.77 2cviA1 LEU 23 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.52 2cviA1 LEU 23 HG -0.03 -0.05 -0.05 -0.04 1.64 1.47 2cviA1 LEU 23 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2cviA1 LEU 23 HD23 -0.06 -0.02 -0.17 -0.04 0.89 0.60 2cviA1 ALA 24 H 0.01 0.28 -0.61 -0.55 8.40 7.53 2cviA1 ALA 24 HA 0.00 0.03 0.44 -0.75 4.34 4.06 2cviA1 ALA 24 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 2cviA1 MET 25 H 0.04 0.49 -0.39 -0.55 8.47 8.06 2cviA1 MET 25 HA 0.05 0.07 0.58 -0.75 4.52 4.46 2cviA1 MET 25 HB2 0.15 0.09 0.17 -0.04 2.15 2.52 2cviA1 MET 25 HB3 0.19 -0.19 0.06 -0.04 2.03 2.05 2cviA1 MET 25 HG2 0.08 -0.06 0.02 -0.04 2.63 2.63 2cviA1 MET 25 HG3 0.07 0.29 0.11 -0.04 2.56 3.00 2cviA1 MET 25 HE3 -0.03 -0.00 -0.12 -0.04 2.10 1.91 2cviA1 PRO 26 HA -0.01 0.19 0.40 -0.51 4.44 4.51 2cviA1 PRO 26 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 2cviA1 PRO 26 HB3 -0.00 0.04 0.14 -0.04 2.02 2.15 2cviA1 PRO 26 HG2 0.02 -0.06 0.11 -0.04 2.03 2.06 2cviA1 PRO 26 HG3 0.02 0.02 0.11 -0.04 2.03 2.13 2cviA1 PRO 26 HD2 0.06 0.02 0.25 -0.04 3.68 3.97 2cviA1 PRO 26 HD3 0.02 0.21 0.26 -0.04 3.65 4.11 2cviA1 GLU 27 H -0.01 0.03 -0.22 -0.55 8.60 7.84 2cviA1 GLU 27 HA -0.13 0.17 0.48 -0.75 4.29 4.06 2cviA1 GLU 27 HB2 -0.44 -0.00 -0.02 -0.04 2.09 1.59 2cviA1 GLU 27 HB3 -0.52 -0.07 -0.02 -0.04 1.99 1.33 2cviA1 GLU 27 HG2 -0.19 -0.07 -0.01 -0.04 2.34 2.03 2cviA1 GLU 27 HG3 -0.10 0.04 0.05 -0.04 2.34 2.29 2cviA1 VAL 28 H -0.06 0.32 -0.33 -0.55 8.24 7.62 2cviA1 VAL 28 HA -0.15 0.00 0.70 -0.75 4.13 3.93 2cviA1 VAL 28 HB 0.01 0.34 0.10 -0.04 2.12 2.53 2cviA1 VAL 28 HG13 -0.01 -0.05 -0.35 -0.04 0.97 0.52 2cviA1 VAL 28 HG23 0.07 -0.08 -0.09 -0.04 0.95 0.81 2cviA1 LYS 29 H -0.11 0.59 0.47 -0.55 8.42 8.82 2cviA1 LYS 29 HA -0.05 0.25 0.85 -0.75 4.32 4.62 2cviA1 LYS 29 HB2 -0.08 -0.05 0.03 -0.04 1.87 1.73 2cviA1 LYS 29 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 2cviA1 LYS 29 HG2 -0.11 0.05 -0.01 -0.04 1.46 1.34 2cviA1 LYS 29 HG3 -0.07 -0.09 -0.06 -0.04 1.46 1.20 2cviA1 LYS 29 HD2 -0.05 -0.08 -0.05 -0.04 1.69 1.48 2cviA1 LYS 29 HD3 -0.06 0.18 -0.52 -0.04 1.68 1.23 2cviA1 LYS 29 HE2 -0.06 0.20 0.01 -0.04 2.99 3.10 2cviA1 LYS 29 HE3 -0.09 0.04 0.02 -0.04 2.99 2.92 2cviA1 GLU 30 H -0.06 0.33 0.33 -0.55 8.60 8.65 2cviA1 GLU 30 HA -0.11 0.20 0.72 -0.75 4.29 4.35 2cviA1 GLU 30 HB2 0.11 -0.13 0.01 -0.04 2.09 2.05 2cviA1 GLU 30 HB3 -0.09 0.02 0.05 -0.04 1.99 1.93 2cviA1 GLU 30 HG2 0.01 0.12 -0.02 -0.04 2.34 2.41 2cviA1 GLU 30 HG3 0.01 -0.07 -0.55 -0.04 2.34 1.68 2cviA1 ALA 31 H -0.33 0.33 0.21 -0.55 8.40 8.05 2cviA1 ALA 31 HA 0.04 0.25 0.90 -0.75 4.34 4.77 2cviA1 ALA 31 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 2cviA1 TYR 32 H 0.21 0.57 0.31 -0.55 8.29 8.83 2cviA1 TYR 32 HA 0.02 0.16 0.92 -0.75 4.56 4.90 2cviA1 TYR 32 HB2 0.05 -0.08 0.04 -0.04 3.06 3.03 2cviA1 TYR 32 HB3 0.02 0.11 -0.04 -0.04 2.98 3.03 2cviA1 TYR 32 HD2 0.05 0.06 -0.09 -0.04 7.15 7.13 2cviA1 TYR 32 HE2 0.07 -0.01 -0.10 -0.04 6.85 6.77 2cviA1 VAL 33 H 0.08 0.15 0.15 -0.55 8.24 8.07 2cviA1 VAL 33 HA 0.09 0.19 0.82 -0.75 4.13 4.48 2cviA1 VAL 33 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 2cviA1 VAL 33 HG13 0.05 0.01 -0.04 -0.04 0.97 0.95 2cviA1 VAL 33 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 2cviA1 VAL 34 H 0.12 0.70 0.21 -0.55 8.24 8.72 2cviA1 VAL 34 HA 0.01 0.17 0.93 -0.75 4.13 4.49 2cviA1 VAL 34 HB 0.08 0.04 -0.08 -0.04 2.12 2.12 2cviA1 VAL 34 HG13 0.05 -0.01 -0.34 -0.04 0.97 0.63 2cviA1 VAL 34 HG23 0.13 0.05 -0.49 -0.04 0.95 0.60 2cviA1 TYR 35 H 0.12 0.17 0.16 -0.55 8.29 8.19 2cviA1 TYR 35 HA 0.03 0.21 0.97 -0.75 4.56 5.02 2cviA1 TYR 35 HB2 0.01 -0.03 0.14 -0.04 3.06 3.14 2cviA1 TYR 35 HB3 0.01 0.02 -0.00 -0.04 2.98 2.96 2cviA1 TYR 35 HD2 0.02 0.14 -0.08 -0.04 7.15 7.18 2cviA1 TYR 35 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 2cviA1 GLY 36 H 0.06 0.36 0.17 -0.55 8.43 8.47 2cviA1 GLY 36 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 2cviA1 GLY 36 HA3 0.06 0.08 0.63 -0.51 4.01 4.27 2cviA1 GLU 37 H 0.01 0.13 0.11 -0.55 8.60 8.30 2cviA1 GLU 37 HA -0.14 0.08 0.40 -0.75 4.29 3.87 2cviA1 GLU 37 HB2 -0.08 -0.00 0.10 -0.04 2.09 2.07 2cviA1 GLU 37 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.93 2cviA1 GLU 37 HG2 -0.99 0.01 -0.21 -0.04 2.34 1.11 2cviA1 GLU 37 HG3 -0.30 0.01 0.04 -0.04 2.34 2.06 2cviA1 TYR 38 H 0.13 0.04 -0.25 -0.55 8.29 7.66 2cviA1 TYR 38 HA 0.03 0.21 0.83 -0.75 4.56 4.87 2cviA1 TYR 38 HB2 0.04 -0.04 -0.09 -0.04 3.06 2.93 2cviA1 TYR 38 HB3 0.05 0.06 0.05 -0.04 2.98 3.10 2cviA1 TYR 38 HD2 0.03 -0.04 -0.31 -0.04 7.15 6.79 2cviA1 TYR 38 HE2 0.02 0.01 -0.17 -0.04 6.85 6.67 2cviA1 ASP 39 H 0.19 0.58 0.41 -0.55 8.40 9.03 2cviA1 ASP 39 HA 0.15 0.36 0.92 -0.75 4.63 5.31 2cviA1 ASP 39 HB2 0.10 0.00 0.11 -0.04 2.71 2.88 2cviA1 ASP 39 HB3 0.10 -0.07 0.11 -0.04 2.70 2.79 2cviA1 LEU 40 H 0.16 0.36 0.28 -0.55 8.37 8.62 2cviA1 LEU 40 HA 0.12 0.31 0.91 -0.75 4.35 4.94 2cviA1 LEU 40 HB2 0.09 -0.03 -0.16 -0.04 1.64 1.49 2cviA1 LEU 40 HB3 0.09 -0.05 0.01 -0.04 1.64 1.65 2cviA1 LEU 40 HG 0.09 0.01 -0.23 -0.04 1.64 1.47 2cviA1 LEU 40 HD13 0.08 0.09 -0.16 -0.04 0.93 0.91 2cviA1 LEU 40 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.76 2cviA1 ILE 41 H 0.17 0.63 0.31 -0.55 8.25 8.80 2cviA1 ILE 41 HA 0.10 0.25 1.03 -0.75 4.18 4.80 2cviA1 ILE 41 HB 0.17 -0.02 0.06 -0.04 1.89 2.07 2cviA1 ILE 41 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 2cviA1 ILE 41 HG13 0.09 -0.06 -0.38 -0.04 1.21 0.82 2cviA1 ILE 41 HG23 0.23 -0.01 -0.24 -0.04 0.93 0.87 2cviA1 ILE 41 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.69 2cviA1 VAL 42 H 0.13 0.55 0.28 -0.55 8.24 8.65 2cviA1 VAL 42 HA 0.11 0.26 1.11 -0.75 4.13 4.86 2cviA1 VAL 42 HB 0.04 0.11 0.06 -0.04 2.12 2.29 2cviA1 VAL 42 HG13 0.09 -0.00 -0.25 -0.04 0.97 0.76 2cviA1 VAL 42 HG23 0.07 0.03 -0.03 -0.04 0.95 0.97 2cviA1 LYS 43 H -0.01 0.61 0.33 -0.55 8.42 8.79 2cviA1 LYS 43 HA -0.62 0.23 1.10 -0.75 4.32 4.27 2cviA1 LYS 43 HB2 -0.24 -0.04 0.04 -0.04 1.87 1.60 2cviA1 LYS 43 HB3 -0.14 -0.08 0.16 -0.04 1.79 1.70 2cviA1 LYS 43 HG2 -0.38 0.08 -0.11 -0.04 1.46 1.01 2cviA1 LYS 43 HG3 -1.27 -0.00 0.01 -0.04 1.46 0.16 2cviA1 LYS 43 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2cviA1 LYS 43 HD3 -0.06 0.01 -0.08 -0.04 1.68 1.51 2cviA1 LYS 43 HE2 -0.12 0.03 -0.07 -0.04 2.99 2.80 2cviA1 LYS 43 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.87 2cviA1 VAL 44 H -0.31 0.68 0.40 -0.55 8.24 8.46 2cviA1 VAL 44 HA -0.22 0.32 1.17 -0.75 4.13 4.65 2cviA1 VAL 44 HB -0.41 0.05 -0.05 -0.04 2.12 1.67 2cviA1 VAL 44 HG13 -0.37 -0.02 -0.30 -0.04 0.97 0.24 2cviA1 VAL 44 HG23 -0.21 -0.01 -0.12 -0.04 0.95 0.56 2cviA1 GLU 45 H -0.19 0.68 0.34 -0.55 8.60 8.89 2cviA1 GLU 45 HA -0.12 0.37 0.95 -0.75 4.29 4.73 2cviA1 GLU 45 HB2 -0.10 0.04 0.11 -0.04 2.09 2.10 2cviA1 GLU 45 HB3 -0.08 0.00 0.01 -0.04 1.99 1.88 2cviA1 GLU 45 HG2 -0.10 0.00 0.00 -0.04 2.34 2.21 2cviA1 GLU 45 HG3 -0.12 -0.08 -0.37 -0.04 2.34 1.73 2cviA1 THR 46 H -0.09 0.61 0.28 -0.55 8.28 8.53 2cviA1 THR 46 HA -0.08 0.20 0.82 -0.75 4.39 4.58 2cviA1 THR 46 HB -0.05 -0.17 0.04 -0.04 4.32 4.10 2cviA1 THR 46 HG23 -0.16 0.01 -0.30 -0.04 1.22 0.73 2cviA1 ASP 47 H -0.03 0.13 0.16 -0.55 8.40 8.11 2cviA1 ASP 47 HA -0.03 0.18 0.48 -0.75 4.63 4.50 2cviA1 ASP 47 HB2 -0.02 -0.11 0.16 -0.04 2.71 2.70 2cviA1 ASP 47 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2cviA1 THR 48 H -0.02 0.04 0.02 -0.55 8.28 7.77 2cviA1 THR 48 HA -0.02 0.37 0.85 -0.75 4.39 4.84 2cviA1 THR 48 HB -0.01 -0.03 0.14 -0.04 4.32 4.39 2cviA1 THR 48 HG23 -0.01 0.06 -0.17 -0.04 1.22 1.06 2cviA1 LEU 49 H -0.01 0.28 0.14 -0.55 8.37 8.23 2cviA1 LEU 49 HA -0.01 0.13 0.51 -0.75 4.35 4.23 2cviA1 LEU 49 HB2 -0.00 0.01 0.13 -0.04 1.64 1.74 2cviA1 LEU 49 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 2cviA1 LEU 49 HG -0.01 0.05 0.03 -0.04 1.64 1.67 2cviA1 LEU 49 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 2cviA1 LEU 49 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 2cviA1 LYS 50 H 0.00 0.13 -0.08 -0.55 8.42 7.91 2cviA1 LYS 50 HA 0.01 0.12 0.42 -0.75 4.32 4.12 2cviA1 LYS 50 HB2 0.01 0.06 0.09 -0.04 1.87 1.98 2cviA1 LYS 50 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 2cviA1 LYS 50 HG2 0.01 0.01 -0.22 -0.04 1.46 1.22 2cviA1 LYS 50 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 2cviA1 LYS 50 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 2cviA1 LYS 50 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2cviA1 LYS 50 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2cviA1 LYS 50 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 2cviA1 ASP 51 H 0.01 0.02 -0.38 -0.55 8.40 7.50 2cviA1 ASP 51 HA 0.03 0.10 0.40 -0.75 4.63 4.41 2cviA1 ASP 51 HB2 -0.01 0.02 0.12 -0.04 2.71 2.81 2cviA1 ASP 51 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 2cviA1 LEU 52 H 0.00 0.34 -0.21 -0.55 8.37 7.96 2cviA1 LEU 52 HA 0.03 0.06 0.43 -0.75 4.35 4.10 2cviA1 LEU 52 HB2 -0.03 0.02 -0.01 -0.04 1.64 1.57 2cviA1 LEU 52 HB3 0.00 0.07 0.12 -0.04 1.64 1.79 2cviA1 LEU 52 HG 0.03 0.00 -0.33 -0.04 1.64 1.30 2cviA1 LEU 52 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.74 2cviA1 LEU 52 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 2cviA1 ASP 53 H 0.03 0.63 -0.15 -0.55 8.40 8.37 2cviA1 ASP 53 HA 0.05 0.02 0.41 -0.75 4.63 4.35 2cviA1 ASP 53 HB2 0.02 0.07 0.11 -0.04 2.71 2.87 2cviA1 ASP 53 HB3 0.02 0.08 0.11 -0.04 2.70 2.87 2cviA1 GLN 54 H 0.05 0.53 -0.16 -0.55 8.47 8.34 2cviA1 GLN 54 HA 0.02 0.02 0.45 -0.75 4.36 4.11 2cviA1 GLN 54 HB2 0.05 0.08 0.14 -0.04 2.15 2.38 2cviA1 GLN 54 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 2cviA1 GLN 54 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 2cviA1 GLN 54 HG3 0.02 0.17 0.08 -0.04 2.39 2.63 2cviA1 GLN 54 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2cviA1 GLN 54 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 2cviA1 PHE 55 H 0.19 0.51 -0.23 -0.55 8.34 8.26 2cviA1 PHE 55 HA -0.01 -0.04 0.47 -0.75 4.62 4.28 2cviA1 PHE 55 HB2 -0.01 0.04 0.11 -0.04 3.15 3.24 2cviA1 PHE 55 HB3 -0.01 0.14 0.13 -0.04 3.06 3.28 2cviA1 PHE 55 HD2 -0.01 0.01 -0.15 -0.04 7.28 7.08 2cviA1 PHE 55 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.23 2cviA1 PHE 55 HZ -0.01 0.06 -0.10 -0.04 7.32 7.23 2cviA1 ILE 56 H 0.17 0.55 -0.16 -0.55 8.25 8.26 2cviA1 ILE 56 HA 0.04 0.02 0.38 -0.75 4.18 3.86 2cviA1 ILE 56 HB 0.07 0.09 0.13 -0.04 1.89 2.13 2cviA1 ILE 56 HG12 0.14 -0.05 -0.07 -0.04 1.49 1.47 2cviA1 ILE 56 HG13 0.21 0.09 -0.01 -0.04 1.21 1.46 2cviA1 ILE 56 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 2cviA1 ILE 56 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 2cviA1 THR 57 H 0.01 0.53 -0.06 -0.55 8.28 8.21 2cviA1 THR 57 HA -0.01 0.20 0.73 -0.75 4.39 4.55 2cviA1 THR 57 HB -0.00 -0.01 0.07 -0.04 4.32 4.33 2cviA1 THR 57 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2cviA1 GLU 58 H -0.04 0.49 -0.02 -0.55 8.60 8.49 2cviA1 GLU 58 HA -0.04 0.23 0.95 -0.75 4.29 4.67 2cviA1 GLU 58 HB2 -0.04 0.06 0.16 -0.04 2.09 2.23 2cviA1 GLU 58 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.88 2cviA1 GLU 58 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 2cviA1 GLU 58 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.28 2cviA1 LYS 59 H -0.16 0.30 0.19 -0.55 8.42 8.20 2cviA1 LYS 59 HA -0.15 0.04 0.38 -0.75 4.32 3.84 2cviA1 LYS 59 HB2 -0.24 -0.07 0.16 -0.04 1.87 1.68 2cviA1 LYS 59 HB3 -0.90 0.15 0.16 -0.04 1.79 1.15 2cviA1 LYS 59 HG2 -0.40 0.02 -0.09 -0.04 1.46 0.95 2cviA1 LYS 59 HG3 -0.16 -0.00 0.06 -0.04 1.46 1.31 2cviA1 LYS 59 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2cviA1 LYS 59 HD3 0.09 -0.04 0.01 -0.04 1.68 1.70 2cviA1 LYS 59 HE2 0.05 0.05 -0.00 -0.04 2.99 3.04 2cviA1 LYS 59 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2cviA1 ILE 60 H -0.31 0.47 -0.16 -0.55 8.25 7.70 2cviA1 ILE 60 HA -0.19 0.01 0.38 -0.75 4.18 3.62 2cviA1 ILE 60 HB -0.10 0.30 0.02 -0.04 1.89 2.07 2cviA1 ILE 60 HG12 -0.38 0.17 -0.00 -0.04 1.49 1.23 2cviA1 ILE 60 HG13 -0.04 -0.07 -0.04 -0.04 1.21 1.02 2cviA1 ILE 60 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2cviA1 ILE 60 HD13 -0.14 -0.03 -0.10 -0.04 0.88 0.57 2cviA1 ARG 61 H -0.09 0.19 -0.64 -0.55 8.46 7.37 2cviA1 ARG 61 HA -0.04 0.10 0.34 -0.75 4.34 3.99 2cviA1 ARG 61 HB2 -0.04 0.18 0.08 -0.04 1.90 2.07 2cviA1 ARG 61 HB3 -0.03 -0.08 0.06 -0.04 1.80 1.70 2cviA1 ARG 61 HG2 -0.02 -0.03 0.00 -0.04 1.67 1.58 2cviA1 ARG 61 HG3 -0.03 0.03 -0.02 -0.04 1.67 1.61 2cviA1 ARG 61 HD2 -0.02 0.17 0.11 -0.04 3.22 3.45 2cviA1 ARG 61 HD3 -0.02 -0.08 0.04 -0.04 3.22 3.12 2cviA1 LYS 62 H -0.08 0.46 -0.57 -0.55 8.42 7.68 2cviA1 LYS 62 HA -0.03 0.04 0.53 -0.75 4.32 4.10 2cviA1 LYS 62 HB2 -0.06 0.13 0.06 -0.04 1.87 1.96 2cviA1 LYS 62 HB3 -0.04 -0.09 0.10 -0.04 1.79 1.72 2cviA1 LYS 62 HG2 -0.04 -0.05 0.00 -0.04 1.46 1.33 2cviA1 LYS 62 HG3 -0.07 0.15 0.05 -0.04 1.46 1.55 2cviA1 LYS 62 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.52 2cviA1 LYS 62 HD3 -0.06 0.02 0.04 -0.04 1.68 1.63 2cviA1 LYS 62 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 2cviA1 LYS 62 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2cviA1 MET 63 H -0.05 0.53 -0.41 -0.55 8.47 8.00 2cviA1 MET 63 HA -0.02 0.15 0.85 -0.75 4.52 4.75 2cviA1 MET 63 HB2 -0.03 0.13 0.21 -0.04 2.15 2.42 2cviA1 MET 63 HB3 -0.01 -0.17 0.09 -0.04 2.03 1.89 2cviA1 MET 63 HG2 -0.01 -0.01 -0.06 -0.04 2.63 2.51 2cviA1 MET 63 HG3 -0.04 0.01 -0.34 -0.04 2.56 2.16 2cviA1 MET 63 HE3 -0.08 0.03 -0.06 -0.04 2.10 1.95 2cviA1 PRO 64 HA -0.01 0.22 0.38 -0.51 4.44 4.53 2cviA1 PRO 64 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.25 2cviA1 PRO 64 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 2cviA1 PRO 64 HG2 -0.00 -0.05 -0.01 -0.04 2.03 1.93 2cviA1 PRO 64 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 2cviA1 PRO 64 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 2cviA1 PRO 64 HD3 -0.01 0.26 -0.20 -0.04 3.65 3.66 2cviA1 GLU 65 H 0.00 0.05 -0.63 -0.55 8.60 7.47 2cviA1 GLU 65 HA 0.01 0.04 0.40 -0.75 4.29 3.99 2cviA1 GLU 65 HB2 0.01 0.05 -0.04 -0.04 2.09 2.07 2cviA1 GLU 65 HB3 0.02 -0.10 0.03 -0.04 1.99 1.90 2cviA1 GLU 65 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2cviA1 GLU 65 HG3 0.01 0.02 -0.02 -0.04 2.34 2.30 2cviA1 ILE 66 H 0.00 0.63 -0.22 -0.55 8.25 8.12 2cviA1 ILE 66 HA 0.03 0.02 0.78 -0.75 4.18 4.26 2cviA1 ILE 66 HB 0.00 0.23 0.15 -0.04 1.89 2.23 2cviA1 ILE 66 HG12 0.03 -0.07 -0.09 -0.04 1.49 1.31 2cviA1 ILE 66 HG13 0.01 -0.10 -0.05 -0.04 1.21 1.04 2cviA1 ILE 66 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.72 2cviA1 ILE 66 HD13 0.00 0.01 -0.02 -0.04 0.88 0.84 2cviA1 GLN 67 H 0.03 0.43 0.31 -0.55 8.47 8.70 2cviA1 GLN 67 HA 0.02 0.20 0.62 -0.75 4.36 4.44 2cviA1 GLN 67 HB2 0.03 -0.05 -0.07 -0.04 2.15 2.01 2cviA1 GLN 67 HB3 0.02 -0.03 0.01 -0.04 2.02 1.97 2cviA1 GLN 67 HG2 0.01 0.08 -0.09 -0.04 2.40 2.36 2cviA1 GLN 67 HG3 0.02 0.06 -0.14 -0.04 2.39 2.29 2cviA1 GLN 67 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 2cviA1 GLN 67 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 2cviA1 MET 68 H 0.06 0.30 0.19 -0.55 8.47 8.47 2cviA1 MET 68 HA 0.05 0.17 0.68 -0.75 4.52 4.66 2cviA1 MET 68 HB2 0.05 0.09 -0.23 -0.04 2.15 2.01 2cviA1 MET 68 HB3 0.09 -0.12 0.04 -0.04 2.03 2.00 2cviA1 MET 68 HG2 0.07 0.05 0.11 -0.04 2.63 2.81 2cviA1 MET 68 HG3 0.06 -0.02 -0.01 -0.04 2.56 2.55 2cviA1 MET 68 HE3 0.08 -0.01 -0.09 -0.04 2.10 2.04 2cviA1 THR 69 H 0.06 0.28 0.18 -0.55 8.28 8.25 2cviA1 THR 69 HA 0.07 0.36 0.84 -0.75 4.39 4.91 2cviA1 THR 69 HB 0.04 -0.04 -0.01 -0.04 4.32 4.26 2cviA1 THR 69 HG23 0.04 0.00 -0.20 -0.04 1.22 1.02 2cviA1 SER 70 H -0.05 0.63 0.28 -0.55 8.46 8.77 2cviA1 SER 70 HA 0.03 0.13 0.72 -0.75 4.49 4.62 2cviA1 SER 70 HB2 0.12 0.03 -0.04 -0.04 3.95 4.03 2cviA1 SER 70 HB3 -0.13 -0.05 0.10 -0.04 3.93 3.81 2cviA1 THR 71 H 0.02 0.19 0.12 -0.55 8.28 8.06 2cviA1 THR 71 HA 0.01 0.28 1.08 -0.75 4.39 5.01 2cviA1 THR 71 HB 0.03 -0.01 0.06 -0.04 4.32 4.35 2cviA1 THR 71 HG23 0.03 -0.00 -0.29 -0.04 1.22 0.92 2cviA1 MET 72 H 0.06 0.77 0.37 -0.55 8.47 9.12 2cviA1 MET 72 HA 0.03 0.14 0.85 -0.75 4.52 4.79 2cviA1 MET 72 HB2 0.12 -0.09 0.25 -0.04 2.15 2.39 2cviA1 MET 72 HB3 0.04 0.03 0.04 -0.04 2.03 2.11 2cviA1 MET 72 HG2 -0.00 0.04 -0.05 -0.04 2.63 2.57 2cviA1 MET 72 HG3 -0.02 -0.02 -0.00 -0.04 2.56 2.48 2cviA1 MET 72 HE3 -0.02 -0.01 -0.15 -0.04 2.10 1.88 2cviA1 ILE 73 H 0.03 0.18 0.10 -0.55 8.25 8.01 2cviA1 ILE 73 HA 0.02 0.10 0.78 -0.75 4.18 4.33 2cviA1 ILE 73 HB 0.01 -0.02 0.11 -0.04 1.89 1.94 2cviA1 ILE 73 HG12 0.00 -0.00 -0.08 -0.04 1.49 1.37 2cviA1 ILE 73 HG13 0.02 -0.04 -0.10 -0.04 1.21 1.04 2cviA1 ILE 73 HG23 0.00 0.03 -0.14 -0.04 0.93 0.78 2cviA1 ILE 73 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 2cviA1 ALA 74 H 0.04 0.66 0.39 -0.55 8.40 8.94 2cviA1 ALA 74 HA 0.05 -0.00 0.54 -0.75 4.34 4.18 2cviA1 ALA 74 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 2cviA1 ILE 75 H 0.01 0.09 0.28 -0.55 8.25 8.08 2cviA1 ILE 75 HA -0.01 0.22 0.90 -0.75 4.18 4.53 2cviA1 ILE 75 HB -0.02 -0.01 0.14 -0.04 1.89 1.95 2cviA1 ILE 75 HG12 -0.00 0.05 0.11 -0.04 1.49 1.61 2cviA1 ILE 75 HG13 -0.02 0.00 -0.04 -0.04 1.21 1.10 2cviA1 ILE 75 HG23 -0.00 0.03 -0.12 -0.04 0.93 0.80 2cviA1 ILE 75 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 2cviA1 LEU 76 H -0.01 0.19 0.20 -0.55 8.37 8.20 2cviA1 LEU 76 HA -0.08 0.10 0.45 -0.75 4.35 4.07 2cviA1 LEU 76 HB2 -0.12 0.08 -0.15 -0.04 1.64 1.42 2cviA1 LEU 76 HB3 -0.08 -0.03 -0.01 -0.04 1.64 1.48 2cviA1 LEU 76 HG -0.21 -0.00 0.09 -0.04 1.64 1.48 2cviA1 LEU 76 HD13 -0.66 0.01 0.10 -0.04 0.93 0.34 2cviA1 LEU 76 HD23 -0.27 -0.00 -0.03 -0.04 0.89 0.55 2cviA1 GLU 77 H -0.01 0.21 0.15 -0.55 8.60 8.40 2cviA1 GLU 77 HA 0.05 0.20 0.52 -0.75 4.29 4.30 2cviA1 GLU 77 HB2 -0.01 -0.17 0.20 -0.04 2.09 2.07 2cviA1 GLU 77 HB3 0.07 0.16 0.06 -0.04 1.99 2.24 2cviA1 GLU 77 HG2 0.03 0.09 -0.12 -0.04 2.34 2.29 2cviA1 GLU 77 HG3 0.01 -0.05 -0.28 -0.04 2.34 1.97 2cviA1 HIS 78 H -0.08 0.19 0.14 -0.55 8.41 8.11 2cviA1 HIS 78 HA 0.00 0.15 0.25 -0.75 4.63 4.27 2cviA1 HIS 78 HB2 -0.13 0.08 0.13 -0.04 3.26 3.31 2cviA1 HIS 78 HB3 -0.06 0.00 0.11 -0.04 3.20 3.21 2cviA1 HIS 78 HD2 -0.41 0.07 -0.09 -0.04 6.97 6.49 2cviA1 HIS 78 HE1 0.10 0.02 -0.00 -0.04 7.75 7.82 2cviA1 HIS 79 H -0.16 -0.03 -0.45 -0.55 8.41 7.23 2cviA1 HIS 79 HA 0.11 0.49 0.74 -0.75 4.63 5.22 2cviA1 HIS 79 HB2 -0.06 -0.06 -0.07 -0.04 3.26 3.03 2cviA1 HIS 79 HB3 0.06 -0.04 -0.02 -0.04 3.20 3.16 2cviA1 HIS 79 HD2 0.09 0.11 0.11 -0.04 6.97 7.24 2cviA1 HIS 79 HE1 0.02 0.00 -0.04 -0.04 7.75 7.68 2cviA1 HIS 80 H 0.16 0.53 -0.09 -0.55 8.41 8.46 2cviA1 HIS 80 HA -0.00 -0.03 0.51 -0.75 4.63 4.36 2cviA1 HIS 80 HB2 -0.06 -0.11 0.18 -0.04 3.26 3.24 2cviA1 HIS 80 HB3 -0.05 0.08 0.15 -0.04 3.20 3.33 2cviA1 HIS 80 HD2 -0.24 0.01 -0.09 -0.04 6.97 6.61 2cviA1 HIS 80 HE1 -0.14 0.01 0.01 -0.04 7.75 7.58 2cviA1 HIS 81 H -0.09 0.11 0.20 -0.55 8.41 8.09 2cviA1 HIS 81 HA -0.18 -0.02 0.34 -0.75 4.63 4.02 2cviA1 HIS 81 HB2 -0.17 0.21 0.05 -0.04 3.26 3.31 2cviA1 HIS 81 HB3 -0.29 -0.02 0.17 -0.04 3.20 3.02 2cviA1 HIS 81 HD2 -0.07 0.03 -0.07 -0.04 6.97 6.81 2cviA1 HIS 81 HE1 -0.13 0.00 0.00 -0.04 7.75 7.58 2cviA1 HIS 82 H 0.18 0.37 -1.13 -0.55 8.41 7.28 2cviA1 HIS 82 HA -0.00 0.12 0.72 -0.75 4.63 4.72 2cviA1 HIS 82 HB2 0.05 0.18 0.04 -0.04 3.26 3.50 2cviA1 HIS 82 HB3 0.04 -0.06 0.12 -0.04 3.20 3.25 2cviA1 HIS 82 HD2 0.07 0.20 -0.13 -0.04 6.97 7.07 2cviA1 HIS 82 HE1 0.01 -0.06 -0.00 -0.04 7.75 7.65 2cviA1 HIS 83 H -0.26 0.11 -0.17 -0.55 8.41 7.54 2cviA1 HIS 83 HA 0.19 0.25 0.70 -0.75 4.63 5.02 2cviA1 HIS 83 HB2 0.03 0.00 0.05 -0.04 3.26 3.31 2cviA1 HIS 83 HB3 0.12 0.11 -0.12 -0.04 3.20 3.26 2cviA1 HIS 83 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.94 2cviA1 HIS 83 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71