============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 7 1.040 4.457 15.353 22.452 -99.200 -91.000 TRP6 7 1.020 3.849 14.136 20.512 -99.200 -91.000 HIS 12 0.900 16.214 7.571 24.262 -99.200 -91.000 TRP 14 1.040 11.095 8.345 14.226 -99.200 -91.000 TRP6 14 1.020 9.370 6.738 14.025 -99.200 -91.000 HIS 24 0.900 14.055 0.298 13.427 -99.200 -91.000 PHE 33 1.000 2.419 -5.211 3.208 -99.200 -91.000 HIS 36 0.900 -4.635 -7.035 10.563 -99.200 -91.000 PHE 43 1.000 1.147 -0.747 -0.122 -99.200 -91.000 PHE 46 1.000 4.843 -3.199 -1.897 -99.200 -91.000 HIS 48 0.900 0.698 -10.317 -8.607 -99.200 -91.000 HIS 64 0.900 4.495 2.321 1.105 -99.200 -91.000 HIS 81 0.900 1.430 23.780 15.781 -99.200 -91.000 HIS 82 0.900 -0.072 15.746 14.106 -99.200 -91.000 HIS 93 0.900 -2.236 7.833 2.707 -99.200 -91.000 HIS 97 0.900 -2.025 6.597 -2.203 -99.200 -91.000 TYR 103 0.840 -6.903 -1.782 4.784 -99.200 -91.000 PHE 106 1.000 -6.523 -4.045 10.321 -99.200 -91.000 HIS 113 0.900 5.351 -7.636 17.046 -99.200 -91.000 HIS 116 0.900 7.929 -4.891 23.858 -99.200 -91.000 HIS 119 0.900 14.969 -0.054 18.942 -99.200 -91.000 PHE 123 1.000 7.917 1.205 22.169 -99.200 -91.000 PHE 138 1.000 -0.857 9.165 11.067 -99.200 -91.000 TYR 146 0.840 -8.745 9.019 5.677 -99.200 -91.000 TYR 151 0.840 -11.592 6.965 2.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bvcA1 VAL 1 HA 0.05 -0.06 0.19 -0.75 4.13 3.55 1bvcA1 VAL 1 HB 0.04 0.00 0.03 -0.04 2.12 2.15 1bvcA1 VAL 1 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 1bvcA1 VAL 1 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.80 1bvcA1 LEU 2 H 0.05 0.12 0.07 -0.55 8.37 8.07 1bvcA1 LEU 2 HA -0.18 0.16 0.92 -0.75 4.35 4.50 1bvcA1 LEU 2 HB2 -0.83 0.02 0.05 -0.04 1.64 0.84 1bvcA1 LEU 2 HB3 -0.81 -0.04 -0.00 -0.04 1.64 0.74 1bvcA1 LEU 2 HG -0.41 0.03 -0.04 -0.04 1.64 1.19 1bvcA1 LEU 2 HD13 -0.33 -0.02 -0.21 -0.04 0.93 0.34 1bvcA1 LEU 2 HD23 -1.47 0.02 -0.09 -0.04 0.89 -0.70 1bvcA1 SER 3 H -0.10 0.09 0.16 -0.55 8.46 8.06 1bvcA1 SER 3 HA 0.05 0.21 0.59 -0.75 4.49 4.58 1bvcA1 SER 3 HB2 0.02 0.00 0.17 -0.04 3.95 4.09 1bvcA1 SER 3 HB3 -0.02 0.16 0.14 -0.04 3.93 4.17 1bvcA1 GLU 4 H 0.10 0.21 0.17 -0.55 8.60 8.53 1bvcA1 GLU 4 HA 0.31 0.16 0.47 -0.75 4.29 4.48 1bvcA1 GLU 4 HB2 0.10 0.09 0.15 -0.04 2.09 2.38 1bvcA1 GLU 4 HB3 0.07 -0.04 0.14 -0.04 1.99 2.12 1bvcA1 GLU 4 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 1bvcA1 GLU 4 HG3 0.08 -0.02 -0.15 -0.04 2.34 2.20 1bvcA1 GLY 5 H 0.05 0.09 -0.13 -0.55 8.43 7.89 1bvcA1 GLY 5 HA2 0.04 0.12 0.37 -0.51 4.01 4.03 1bvcA1 GLY 5 HA3 0.01 0.07 0.27 -0.51 4.01 3.86 1bvcA1 GLU 6 H -0.04 0.03 -0.25 -0.55 8.60 7.80 1bvcA1 GLU 6 HA -0.08 0.04 0.40 -0.75 4.29 3.89 1bvcA1 GLU 6 HB2 -0.23 0.08 0.16 -0.04 2.09 2.06 1bvcA1 GLU 6 HB3 -0.29 0.05 0.03 -0.04 1.99 1.74 1bvcA1 GLU 6 HG2 -0.11 0.04 0.05 -0.04 2.34 2.28 1bvcA1 GLU 6 HG3 -0.08 -0.08 0.07 -0.04 2.34 2.21 1bvcA1 TRP 7 H -0.03 0.59 -0.14 -0.55 7.97 7.83 1bvcA1 TRP 7 HA 0.02 0.01 0.50 -0.75 4.62 4.40 1bvcA1 TRP 7 HB2 0.00 0.09 0.18 -0.04 3.23 3.46 1bvcA1 TRP 7 HB3 0.01 0.01 0.02 -0.04 3.23 3.22 1bvcA1 TRP 7 HD1 -0.00 -0.03 -0.24 -0.04 7.22 6.91 1bvcA1 TRP 7 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.16 1bvcA1 TRP 7 HE3 -0.01 -0.02 0.09 -0.04 7.59 7.61 1bvcA1 TRP 7 HZ2 -0.03 0.03 -0.19 -0.04 7.44 7.21 1bvcA1 TRP 7 HZ3 -0.03 -0.00 0.06 -0.04 7.13 7.12 1bvcA1 TRP 7 HH2 0.01 0.01 -0.03 -0.04 7.19 7.15 1bvcA1 GLN 8 H 0.16 0.47 -0.22 -0.55 8.47 8.33 1bvcA1 GLN 8 HA 0.16 0.02 0.42 -0.75 4.36 4.21 1bvcA1 GLN 8 HB2 0.08 0.09 0.17 -0.04 2.15 2.45 1bvcA1 GLN 8 HB3 0.09 -0.04 0.06 -0.04 2.02 2.09 1bvcA1 GLN 8 HG2 0.12 0.19 0.04 -0.04 2.40 2.71 1bvcA1 GLN 8 HG3 0.07 -0.04 -0.01 -0.04 2.39 2.37 1bvcA1 GLN 8 HE21 0.06 0.03 -0.04 -0.04 6.97 6.98 1bvcA1 GLN 8 HE22 0.08 0.00 -0.03 -0.04 7.69 7.70 1bvcA1 LEU 9 H 0.05 0.43 -0.11 -0.55 8.37 8.19 1bvcA1 LEU 9 HA 0.06 0.03 0.50 -0.75 4.35 4.19 1bvcA1 LEU 9 HB2 -0.01 0.16 0.19 -0.04 1.64 1.94 1bvcA1 LEU 9 HB3 0.01 -0.09 0.07 -0.04 1.64 1.59 1bvcA1 LEU 9 HG -0.02 0.19 0.01 -0.04 1.64 1.78 1bvcA1 LEU 9 HD13 -0.06 -0.05 -0.17 -0.04 0.93 0.61 1bvcA1 LEU 9 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 1bvcA1 VAL 10 H 0.09 0.51 -0.12 -0.55 8.24 8.17 1bvcA1 VAL 10 HA 0.21 -0.00 0.38 -0.75 4.13 3.96 1bvcA1 VAL 10 HB 0.23 0.24 0.22 -0.04 2.12 2.77 1bvcA1 VAL 10 HG13 0.20 -0.02 -0.11 -0.04 0.97 1.00 1bvcA1 VAL 10 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.76 1bvcA1 LEU 11 H 0.22 0.59 -0.04 -0.55 8.37 8.59 1bvcA1 LEU 11 HA 0.25 0.01 0.42 -0.75 4.35 4.28 1bvcA1 LEU 11 HB2 0.16 0.04 0.11 -0.04 1.64 1.91 1bvcA1 LEU 11 HB3 0.13 -0.03 0.05 -0.04 1.64 1.74 1bvcA1 LEU 11 HG 0.24 0.16 0.02 -0.04 1.64 2.01 1bvcA1 LEU 11 HD13 0.06 0.00 -0.04 -0.04 0.93 0.90 1bvcA1 LEU 11 HD23 0.07 -0.00 -0.21 -0.04 0.89 0.70 1bvcA1 HIS 12 H 0.24 0.50 -0.31 -0.55 8.41 8.29 1bvcA1 HIS 12 HA 0.06 0.01 0.37 -0.75 4.63 4.32 1bvcA1 HIS 12 HB2 0.06 0.09 0.15 -0.04 3.26 3.52 1bvcA1 HIS 12 HB3 0.07 0.09 0.21 -0.04 3.20 3.53 1bvcA1 HIS 12 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 1bvcA1 HIS 12 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 1bvcA1 VAL 13 H 0.23 0.52 -0.05 -0.55 8.24 8.39 1bvcA1 VAL 13 HA -0.07 0.03 0.45 -0.75 4.13 3.79 1bvcA1 VAL 13 HB 0.29 0.00 0.10 -0.04 2.12 2.47 1bvcA1 VAL 13 HG13 0.30 0.04 -0.01 -0.04 0.97 1.27 1bvcA1 VAL 13 HG23 -0.05 -0.00 0.01 -0.04 0.95 0.86 1bvcA1 TRP 14 H 0.29 0.47 -0.29 -0.55 7.97 7.89 1bvcA1 TRP 14 HA -0.09 -0.03 0.27 -0.75 4.62 4.02 1bvcA1 TRP 14 HB2 0.02 0.14 0.09 -0.04 3.23 3.44 1bvcA1 TRP 14 HB3 -0.01 0.08 0.04 -0.04 3.23 3.29 1bvcA1 TRP 14 HD1 -0.04 0.03 -0.06 -0.04 7.22 7.11 1bvcA1 TRP 14 HE1 -0.05 0.03 0.02 -0.04 10.20 10.15 1bvcA1 TRP 14 HE3 -0.00 0.04 -0.05 -0.04 7.59 7.53 1bvcA1 TRP 14 HZ2 -0.06 0.07 0.02 -0.04 7.44 7.42 1bvcA1 TRP 14 HZ3 -0.03 0.00 -0.07 -0.04 7.13 6.99 1bvcA1 TRP 14 HH2 -0.06 -0.01 -0.06 -0.04 7.19 7.02 1bvcA1 ALA 15 H 0.01 0.47 -0.33 -0.55 8.40 8.00 1bvcA1 ALA 15 HA -0.04 0.00 0.37 -0.75 4.34 3.91 1bvcA1 ALA 15 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 1bvcA1 LYS 16 H -0.26 0.39 -0.33 -0.55 8.42 7.66 1bvcA1 LYS 16 HA -0.18 0.04 0.47 -0.75 4.32 3.90 1bvcA1 LYS 16 HB2 -0.59 0.17 0.14 -0.04 1.87 1.54 1bvcA1 LYS 16 HB3 -0.41 -0.03 0.01 -0.04 1.79 1.33 1bvcA1 LYS 16 HG2 -0.19 -0.04 -0.01 -0.04 1.46 1.17 1bvcA1 LYS 16 HG3 -0.29 0.16 0.08 -0.04 1.46 1.36 1bvcA1 LYS 16 HD2 -0.33 -0.01 0.01 -0.04 1.69 1.32 1bvcA1 LYS 16 HD3 -0.20 -0.00 0.01 -0.04 1.68 1.44 1bvcA1 LYS 16 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1bvcA1 LYS 16 HE3 -0.16 0.03 -0.04 -0.04 2.99 2.77 1bvcA1 VAL 17 H -0.57 0.43 -0.08 -0.55 8.24 7.47 1bvcA1 VAL 17 HA -1.43 0.02 0.41 -0.75 4.13 2.37 1bvcA1 VAL 17 HB -1.62 0.19 0.16 -0.04 2.12 0.81 1bvcA1 VAL 17 HG13 -1.15 -0.03 -0.13 -0.04 0.97 -0.38 1bvcA1 VAL 17 HG23 -1.01 0.04 -0.03 -0.04 0.95 -0.08 1bvcA1 GLU 18 H -0.42 0.60 -0.23 -0.55 8.60 7.99 1bvcA1 GLU 18 HA -0.19 -0.05 0.25 -0.75 4.29 3.54 1bvcA1 GLU 18 HB2 -0.10 0.14 0.10 -0.04 2.09 2.19 1bvcA1 GLU 18 HB3 -0.05 -0.05 0.08 -0.04 1.99 1.93 1bvcA1 GLU 18 HG2 -0.03 -0.08 -0.02 -0.04 2.34 2.17 1bvcA1 GLU 18 HG3 -0.15 0.15 0.02 -0.04 2.34 2.32 1bvcA1 ALA 19 H -0.16 0.37 -0.65 -0.55 8.40 7.41 1bvcA1 ALA 19 HA -0.05 0.06 0.67 -0.75 4.34 4.27 1bvcA1 ALA 19 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1bvcA1 ASP 20 H -0.07 0.63 -0.28 -0.55 8.40 8.13 1bvcA1 ASP 20 HA 0.00 0.03 0.29 -0.75 4.63 4.20 1bvcA1 ASP 20 HB2 0.03 0.18 0.01 -0.04 2.71 2.88 1bvcA1 ASP 20 HB3 0.16 0.03 0.15 -0.04 2.70 3.01 1bvcA1 VAL 21 H -0.03 0.23 -0.01 -0.55 8.24 7.88 1bvcA1 VAL 21 HA -0.10 0.14 0.24 -0.75 4.13 3.65 1bvcA1 VAL 21 HB -0.02 -0.04 0.12 -0.04 2.12 2.14 1bvcA1 VAL 21 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 1bvcA1 VAL 21 HG23 -0.07 0.05 -0.00 -0.04 0.95 0.89 1bvcA1 ALA 22 H -0.01 0.12 -0.13 -0.55 8.40 7.83 1bvcA1 ALA 22 HA -0.02 0.09 0.18 -0.75 4.34 3.84 1bvcA1 ALA 22 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 1bvcA1 GLY 23 H -0.01 0.10 -0.26 -0.55 8.43 7.72 1bvcA1 GLY 23 HA2 -0.06 0.05 0.37 -0.51 4.01 3.86 1bvcA1 GLY 23 HA3 -0.07 0.10 0.28 -0.51 4.01 3.81 1bvcA1 HIS 24 H 0.09 0.58 -0.07 -0.55 8.41 8.47 1bvcA1 HIS 24 HA -0.10 0.03 0.41 -0.75 4.63 4.22 1bvcA1 HIS 24 HB2 -0.15 0.13 0.13 -0.04 3.26 3.33 1bvcA1 HIS 24 HB3 -0.16 -0.06 -0.02 -0.04 3.20 2.92 1bvcA1 HIS 24 HD2 -0.14 -0.04 -0.08 -0.04 6.97 6.67 1bvcA1 HIS 24 HE1 0.00 0.07 -0.06 -0.04 7.75 7.72 1bvcA1 GLY 25 H 0.01 0.61 -0.17 -0.55 8.43 8.34 1bvcA1 GLY 25 HA2 -0.01 0.01 0.37 -0.51 4.01 3.86 1bvcA1 GLY 25 HA3 -0.02 0.01 0.24 -0.51 4.01 3.72 1bvcA1 GLN 26 H -0.04 0.58 -0.13 -0.55 8.47 8.33 1bvcA1 GLN 26 HA -0.06 0.00 0.33 -0.75 4.36 3.88 1bvcA1 GLN 26 HB2 -0.06 0.10 0.17 -0.04 2.15 2.32 1bvcA1 GLN 26 HB3 -0.05 -0.05 -0.02 -0.04 2.02 1.85 1bvcA1 GLN 26 HG2 -0.06 -0.02 -0.03 -0.04 2.40 2.24 1bvcA1 GLN 26 HG3 -0.05 0.09 0.08 -0.04 2.39 2.46 1bvcA1 GLN 26 HE21 -0.04 0.02 0.03 -0.04 6.97 6.94 1bvcA1 GLN 26 HE22 -0.05 0.05 0.02 -0.04 7.69 7.67 1bvcA1 ASP 27 H -0.07 0.58 -0.10 -0.55 8.40 8.26 1bvcA1 ASP 27 HA -0.05 -0.02 0.36 -0.75 4.63 4.17 1bvcA1 ASP 27 HB2 -0.09 0.13 0.19 -0.04 2.71 2.89 1bvcA1 ASP 27 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.57 1bvcA1 ILE 28 H -0.04 0.63 -0.13 -0.55 8.25 8.16 1bvcA1 ILE 28 HA -0.02 0.03 0.32 -0.75 4.18 3.75 1bvcA1 ILE 28 HB -0.02 0.08 0.12 -0.04 1.89 2.03 1bvcA1 ILE 28 HG12 0.03 -0.02 -0.13 -0.04 1.49 1.33 1bvcA1 ILE 28 HG13 0.00 0.04 0.05 -0.04 1.21 1.26 1bvcA1 ILE 28 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.69 1bvcA1 ILE 28 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 1bvcA1 LEU 29 H -0.11 0.66 -0.10 -0.55 8.37 8.28 1bvcA1 LEU 29 HA -0.45 0.00 0.39 -0.75 4.35 3.54 1bvcA1 LEU 29 HB2 -0.14 0.10 0.12 -0.04 1.64 1.69 1bvcA1 LEU 29 HB3 -0.42 -0.06 -0.00 -0.04 1.64 1.12 1bvcA1 LEU 29 HG -0.09 0.11 0.07 -0.04 1.64 1.69 1bvcA1 LEU 29 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 1bvcA1 LEU 29 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 1bvcA1 ILE 30 H -0.09 0.72 -0.11 -0.55 8.25 8.22 1bvcA1 ILE 30 HA 0.07 -0.01 0.33 -0.75 4.18 3.81 1bvcA1 ILE 30 HB -0.03 0.13 0.13 -0.04 1.89 2.07 1bvcA1 ILE 30 HG12 0.05 -0.09 -0.03 -0.04 1.49 1.38 1bvcA1 ILE 30 HG13 -0.01 0.07 0.02 -0.04 1.21 1.26 1bvcA1 ILE 30 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.77 1bvcA1 ILE 30 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1bvcA1 ARG 31 H -0.07 0.61 -0.17 -0.55 8.46 8.27 1bvcA1 ARG 31 HA -0.07 -0.02 0.31 -0.75 4.34 3.79 1bvcA1 ARG 31 HB2 -0.05 0.02 0.11 -0.04 1.90 1.95 1bvcA1 ARG 31 HB3 -0.05 0.16 0.18 -0.04 1.80 2.05 1bvcA1 ARG 31 HG2 -0.06 -0.01 0.02 -0.04 1.67 1.59 1bvcA1 ARG 31 HG3 -0.09 -0.02 -0.19 -0.04 1.67 1.32 1bvcA1 ARG 31 HD2 -0.22 -0.03 0.03 -0.04 3.22 2.96 1bvcA1 ARG 31 HD3 -0.40 0.00 -0.01 -0.04 3.22 2.77 1bvcA1 LEU 32 H -0.15 0.51 -0.18 -0.55 8.37 8.00 1bvcA1 LEU 32 HA 0.02 0.01 0.37 -0.75 4.35 3.99 1bvcA1 LEU 32 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.59 1bvcA1 LEU 32 HB3 -0.43 0.12 0.16 -0.04 1.64 1.45 1bvcA1 LEU 32 HG 0.05 0.02 -0.34 -0.04 1.64 1.33 1bvcA1 LEU 32 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.86 1bvcA1 LEU 32 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1bvcA1 PHE 33 H -0.21 0.66 -0.09 -0.55 8.34 8.15 1bvcA1 PHE 33 HA 0.02 0.03 0.20 -0.75 4.62 4.12 1bvcA1 PHE 33 HB2 0.01 0.05 0.04 -0.04 3.15 3.21 1bvcA1 PHE 33 HB3 0.03 -0.01 -0.03 -0.04 3.06 3.01 1bvcA1 PHE 33 HD2 0.05 -0.04 -0.18 -0.04 7.28 7.07 1bvcA1 PHE 33 HE2 0.14 -0.02 -0.18 -0.04 7.38 7.28 1bvcA1 PHE 33 HZ -0.34 -0.03 -0.09 -0.04 7.32 6.82 1bvcA1 LYS 34 H 0.05 0.54 -0.25 -0.55 8.42 8.20 1bvcA1 LYS 34 HA 0.02 0.08 0.67 -0.75 4.32 4.34 1bvcA1 LYS 34 HB2 -0.03 0.08 0.09 -0.04 1.87 1.97 1bvcA1 LYS 34 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.67 1bvcA1 LYS 34 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 1bvcA1 LYS 34 HG3 0.05 0.14 0.00 -0.04 1.46 1.61 1bvcA1 LYS 34 HD2 -0.01 0.02 -0.11 -0.04 1.69 1.55 1bvcA1 LYS 34 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 1bvcA1 LYS 34 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.88 1bvcA1 LYS 34 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1bvcA1 SER 35 H -0.08 0.57 -0.06 -0.55 8.46 8.33 1bvcA1 SER 35 HA -0.25 0.00 0.53 -0.75 4.49 4.02 1bvcA1 SER 35 HB2 -0.14 0.06 0.12 -0.04 3.95 3.95 1bvcA1 SER 35 HB3 -0.50 -0.10 0.02 -0.04 3.93 3.31 1bvcA1 HIS 36 H -0.07 0.58 -0.26 -0.55 8.41 8.12 1bvcA1 HIS 36 HA -0.17 0.12 0.74 -0.75 4.63 4.56 1bvcA1 HIS 36 HB2 -0.21 0.07 0.14 -0.04 3.26 3.23 1bvcA1 HIS 36 HB3 -0.34 -0.14 0.11 -0.04 3.20 2.78 1bvcA1 HIS 36 HD2 -0.25 0.03 -0.06 -0.04 6.97 6.64 1bvcA1 HIS 36 HE1 -0.43 -0.04 -0.01 -0.04 7.75 7.23 1bvcA1 PRO 37 HA 0.06 0.26 0.40 -0.51 4.44 4.65 1bvcA1 PRO 37 HB2 0.01 -0.07 0.05 -0.04 2.28 2.23 1bvcA1 PRO 37 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1bvcA1 PRO 37 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.00 1bvcA1 PRO 37 HG3 -0.01 0.20 0.09 -0.04 2.03 2.27 1bvcA1 PRO 37 HD2 -0.04 0.01 0.07 -0.04 3.68 3.68 1bvcA1 PRO 37 HD3 -0.10 0.27 -0.49 -0.04 3.65 3.29 1bvcA1 GLU 38 H 0.04 0.12 -0.21 -0.55 8.60 8.01 1bvcA1 GLU 38 HA 0.04 0.07 0.47 -0.75 4.29 4.11 1bvcA1 GLU 38 HB2 0.13 0.02 0.08 -0.04 2.09 2.27 1bvcA1 GLU 38 HB3 0.08 0.01 0.09 -0.04 1.99 2.13 1bvcA1 GLU 38 HG2 0.09 0.05 -0.18 -0.04 2.34 2.26 1bvcA1 GLU 38 HG3 0.27 -0.00 -0.05 -0.04 2.34 2.51 1bvcA1 THR 39 H 0.01 0.52 -0.22 -0.55 8.28 8.05 1bvcA1 THR 39 HA -0.18 0.02 0.35 -0.75 4.39 3.83 1bvcA1 THR 39 HB 0.10 -0.06 0.02 -0.04 4.32 4.33 1bvcA1 THR 39 HG23 -0.48 -0.02 0.03 -0.04 1.22 0.71 1bvcA1 LEU 40 H 0.05 0.47 -0.26 -0.55 8.37 8.08 1bvcA1 LEU 40 HA -0.25 -0.02 0.33 -0.75 4.35 3.66 1bvcA1 LEU 40 HB2 -0.49 -0.04 0.11 -0.04 1.64 1.19 1bvcA1 LEU 40 HB3 -0.16 0.20 0.15 -0.04 1.64 1.78 1bvcA1 LEU 40 HG -0.26 -0.03 0.01 -0.04 1.64 1.32 1bvcA1 LEU 40 HD13 -0.89 -0.02 -0.01 -0.04 0.93 -0.03 1bvcA1 LEU 40 HD23 -0.17 0.00 -0.01 -0.04 0.89 0.67 1bvcA1 GLU 41 H -0.02 0.41 -0.32 -0.55 8.60 8.13 1bvcA1 GLU 41 HA -0.10 0.02 0.30 -0.75 4.29 3.75 1bvcA1 GLU 41 HB2 0.02 0.15 0.08 -0.04 2.09 2.30 1bvcA1 GLU 41 HB3 -0.04 -0.06 0.07 -0.04 1.99 1.92 1bvcA1 GLU 41 HG2 -0.05 -0.03 0.05 -0.04 2.34 2.27 1bvcA1 GLU 41 HG3 -0.02 0.03 0.12 -0.04 2.34 2.43 1bvcA1 LYS 42 H -0.06 0.39 -0.42 -0.55 8.42 7.77 1bvcA1 LYS 42 HA -0.20 0.09 0.51 -0.75 4.32 3.97 1bvcA1 LYS 42 HB2 -0.49 0.13 0.07 -0.04 1.87 1.54 1bvcA1 LYS 42 HB3 -0.54 -0.06 0.10 -0.04 1.79 1.25 1bvcA1 LYS 42 HG2 0.11 -0.03 0.04 -0.04 1.46 1.54 1bvcA1 LYS 42 HG3 0.13 -0.08 0.05 -0.04 1.46 1.52 1bvcA1 LYS 42 HD2 -0.11 0.11 0.08 -0.04 1.69 1.73 1bvcA1 LYS 42 HD3 -0.08 -0.04 0.05 -0.04 1.68 1.57 1bvcA1 LYS 42 HE2 0.09 -0.12 0.03 -0.04 2.99 2.94 1bvcA1 LYS 42 HE3 0.04 -0.05 0.09 -0.04 2.99 3.04 1bvcA1 PHE 43 H -0.17 0.59 -0.38 -0.55 8.34 7.82 1bvcA1 PHE 43 HA -0.35 0.13 0.87 -0.75 4.62 4.52 1bvcA1 PHE 43 HB2 -1.03 0.14 0.11 -0.04 3.15 2.32 1bvcA1 PHE 43 HB3 -1.55 -0.18 -0.00 -0.04 3.06 1.29 1bvcA1 PHE 43 HD2 -0.38 0.03 -0.02 -0.04 7.28 6.87 1bvcA1 PHE 43 HE2 -0.37 0.01 -0.09 -0.04 7.38 6.90 1bvcA1 PHE 43 HZ 0.15 -0.02 -0.08 -0.04 7.32 7.33 1bvcA1 ASP 44 H -0.14 0.29 0.10 -0.55 8.40 8.11 1bvcA1 ASP 44 HA -0.08 0.12 0.27 -0.75 4.63 4.19 1bvcA1 ASP 44 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.72 1bvcA1 ASP 44 HB3 -0.01 0.00 0.06 -0.04 2.70 2.71 1bvcA1 ARG 45 H -0.06 0.06 -0.30 -0.55 8.46 7.62 1bvcA1 ARG 45 HA 0.07 0.16 0.55 -0.75 4.34 4.37 1bvcA1 ARG 45 HB2 0.19 -0.01 0.00 -0.04 1.90 2.04 1bvcA1 ARG 45 HB3 0.20 -0.04 0.03 -0.04 1.80 1.95 1bvcA1 ARG 45 HG2 0.08 0.04 0.02 -0.04 1.67 1.76 1bvcA1 ARG 45 HG3 0.06 -0.02 -0.02 -0.04 1.67 1.64 1bvcA1 ARG 45 HD2 0.13 0.02 -0.01 -0.04 3.22 3.32 1bvcA1 ARG 45 HD3 0.13 -0.03 -0.00 -0.04 3.22 3.27 1bvcA1 PHE 46 H -0.22 0.40 -0.22 -0.55 8.34 7.75 1bvcA1 PHE 46 HA 0.03 0.14 0.72 -0.75 4.62 4.76 1bvcA1 PHE 46 HB2 -0.03 -0.03 0.14 -0.04 3.15 3.19 1bvcA1 PHE 46 HB3 0.00 -0.01 -0.25 -0.04 3.06 2.76 1bvcA1 PHE 46 HD2 -0.10 -0.02 -0.18 -0.04 7.28 6.93 1bvcA1 PHE 46 HE2 -0.26 0.04 -0.11 -0.04 7.38 7.01 1bvcA1 PHE 46 HZ -0.93 0.03 -0.07 -0.04 7.32 6.31 1bvcA1 LYS 47 H -0.09 0.29 0.05 -0.55 8.42 8.12 1bvcA1 LYS 47 HA -0.19 0.11 0.36 -0.75 4.32 3.85 1bvcA1 LYS 47 HB2 -0.22 -0.03 -0.01 -0.04 1.87 1.57 1bvcA1 LYS 47 HB3 -0.19 0.14 0.02 -0.04 1.79 1.71 1bvcA1 LYS 47 HG2 -0.15 -0.02 -0.01 -0.04 1.46 1.24 1bvcA1 LYS 47 HG3 -0.58 -0.03 -0.25 -0.04 1.46 0.55 1bvcA1 LYS 47 HD2 -0.17 -0.01 -0.04 -0.04 1.69 1.42 1bvcA1 LYS 47 HD3 -0.14 0.07 -0.16 -0.04 1.68 1.41 1bvcA1 LYS 47 HE2 -0.02 0.04 0.02 -0.04 2.99 2.98 1bvcA1 LYS 47 HE3 -0.09 -0.04 -0.04 -0.04 2.99 2.77 1bvcA1 HIS 48 H 0.09 0.02 -0.44 -0.55 8.41 7.53 1bvcA1 HIS 48 HA -0.01 0.21 0.69 -0.75 4.63 4.77 1bvcA1 HIS 48 HB2 0.01 -0.03 -0.05 -0.04 3.26 3.16 1bvcA1 HIS 48 HB3 0.00 -0.03 0.06 -0.04 3.20 3.20 1bvcA1 HIS 48 HD2 0.00 0.01 -0.08 -0.04 6.97 6.86 1bvcA1 HIS 48 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.66 1bvcA1 LEU 49 H 0.06 0.36 -0.27 -0.55 8.37 7.98 1bvcA1 LEU 49 HA 0.05 -0.07 0.38 -0.75 4.35 3.95 1bvcA1 LEU 49 HB2 0.05 0.12 0.02 -0.04 1.64 1.78 1bvcA1 LEU 49 HB3 0.03 -0.11 -0.12 -0.04 1.64 1.41 1bvcA1 LEU 49 HG 0.13 0.04 0.06 -0.04 1.64 1.82 1bvcA1 LEU 49 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 1bvcA1 LEU 49 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 1bvcA1 LYS 50 H 0.02 -0.18 0.21 -0.55 8.42 7.92 1bvcA1 LYS 50 HA 0.01 0.34 1.04 -0.75 4.32 4.95 1bvcA1 LYS 50 HB2 0.02 -0.13 0.06 -0.04 1.87 1.78 1bvcA1 LYS 50 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1bvcA1 LYS 50 HG2 0.02 0.06 -0.15 -0.04 1.46 1.35 1bvcA1 LYS 50 HG3 0.04 0.27 -0.22 -0.04 1.46 1.50 1bvcA1 LYS 50 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1bvcA1 LYS 50 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1bvcA1 LYS 50 HE2 0.02 -0.10 0.01 -0.04 2.99 2.88 1bvcA1 LYS 50 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1bvcA1 THR 51 H 0.01 -0.06 0.21 -0.55 8.28 7.89 1bvcA1 THR 51 HA 0.01 0.32 0.83 -0.75 4.39 4.79 1bvcA1 THR 51 HB 0.00 0.01 0.16 -0.04 4.32 4.45 1bvcA1 THR 51 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 1bvcA1 GLU 52 H 0.00 0.23 0.18 -0.55 8.60 8.47 1bvcA1 GLU 52 HA 0.01 0.16 0.48 -0.75 4.29 4.18 1bvcA1 GLU 52 HB2 -0.00 0.10 0.14 -0.04 2.09 2.28 1bvcA1 GLU 52 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.05 1bvcA1 GLU 52 HG2 -0.01 -0.02 -0.13 -0.04 2.34 2.14 1bvcA1 GLU 52 HG3 -0.00 0.00 0.09 -0.04 2.34 2.39 1bvcA1 ALA 53 H -0.00 0.10 -0.10 -0.55 8.40 7.86 1bvcA1 ALA 53 HA -0.01 0.13 0.32 -0.75 4.34 4.03 1bvcA1 ALA 53 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1bvcA1 GLU 54 H 0.00 0.02 -0.29 -0.55 8.60 7.79 1bvcA1 GLU 54 HA -0.00 0.10 0.38 -0.75 4.29 4.01 1bvcA1 GLU 54 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1bvcA1 GLU 54 HB3 0.02 0.06 0.06 -0.04 1.99 2.08 1bvcA1 GLU 54 HG2 0.01 0.09 0.04 -0.04 2.34 2.43 1bvcA1 GLU 54 HG3 0.01 -0.08 0.09 -0.04 2.34 2.31 1bvcA1 MET 55 H 0.01 0.44 -0.24 -0.55 8.47 8.13 1bvcA1 MET 55 HA -0.02 0.01 0.40 -0.75 4.52 4.16 1bvcA1 MET 55 HB2 0.02 0.09 0.16 -0.04 2.15 2.37 1bvcA1 MET 55 HB3 0.03 -0.02 -0.02 -0.04 2.03 1.99 1bvcA1 MET 55 HG2 0.06 -0.03 -0.09 -0.04 2.63 2.53 1bvcA1 MET 55 HG3 0.04 0.10 -0.13 -0.04 2.56 2.52 1bvcA1 MET 55 HE3 0.06 0.01 -0.29 -0.04 2.10 1.84 1bvcA1 LYS 56 H -0.01 0.52 -0.12 -0.55 8.42 8.25 1bvcA1 LYS 56 HA -0.04 0.03 0.34 -0.75 4.32 3.90 1bvcA1 LYS 56 HB2 -0.02 0.05 0.10 -0.04 1.87 1.97 1bvcA1 LYS 56 HB3 -0.03 -0.03 -0.03 -0.04 1.79 1.67 1bvcA1 LYS 56 HG2 -0.02 0.04 0.01 -0.04 1.46 1.44 1bvcA1 LYS 56 HG3 -0.02 -0.06 -0.06 -0.04 1.46 1.28 1bvcA1 LYS 56 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.60 1bvcA1 LYS 56 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.56 1bvcA1 LYS 56 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1bvcA1 LYS 56 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1bvcA1 ALA 57 H -0.02 0.32 -0.32 -0.55 8.40 7.83 1bvcA1 ALA 57 HA -0.02 0.10 0.63 -0.75 4.34 4.29 1bvcA1 ALA 57 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1bvcA1 SER 58 H -0.05 0.36 -0.29 -0.55 8.46 7.93 1bvcA1 SER 58 HA -0.03 0.00 0.52 -0.75 4.49 4.23 1bvcA1 SER 58 HB2 -0.05 0.12 0.13 -0.04 3.95 4.11 1bvcA1 SER 58 HB3 -0.13 0.20 0.21 -0.04 3.93 4.18 1bvcA1 GLU 59 H -0.03 0.19 0.25 -0.55 8.60 8.47 1bvcA1 GLU 59 HA -0.04 0.13 0.45 -0.75 4.29 4.08 1bvcA1 GLU 59 HB2 -0.01 0.10 0.16 -0.04 2.09 2.30 1bvcA1 GLU 59 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 1bvcA1 GLU 59 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1bvcA1 GLU 59 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.17 1bvcA1 ASP 60 H -0.03 0.13 -0.02 -0.55 8.40 7.92 1bvcA1 ASP 60 HA 0.03 0.09 0.37 -0.75 4.63 4.37 1bvcA1 ASP 60 HB2 0.04 0.00 0.02 -0.04 2.71 2.73 1bvcA1 ASP 60 HB3 0.30 0.01 -0.12 -0.04 2.70 2.85 1bvcA1 LEU 61 H -0.37 0.09 -0.34 -0.55 8.37 7.21 1bvcA1 LEU 61 HA -1.00 0.05 0.39 -0.75 4.35 3.04 1bvcA1 LEU 61 HB2 -0.68 -0.05 0.08 -0.04 1.64 0.96 1bvcA1 LEU 61 HB3 -0.27 0.24 0.11 -0.04 1.64 1.68 1bvcA1 LEU 61 HG -0.25 -0.06 0.00 -0.04 1.64 1.29 1bvcA1 LEU 61 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1bvcA1 LEU 61 HD23 -0.09 0.03 -0.18 -0.04 0.89 0.61 1bvcA1 LYS 62 H -0.14 0.54 -0.14 -0.55 8.42 8.13 1bvcA1 LYS 62 HA -0.07 0.01 0.33 -0.75 4.32 3.84 1bvcA1 LYS 62 HB2 -0.06 0.17 0.09 -0.04 1.87 2.04 1bvcA1 LYS 62 HB3 -0.05 0.03 0.16 -0.04 1.79 1.90 1bvcA1 LYS 62 HG2 -0.03 -0.08 -0.15 -0.04 1.46 1.16 1bvcA1 LYS 62 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1bvcA1 LYS 62 HD2 -0.03 0.08 -0.04 -0.04 1.69 1.66 1bvcA1 LYS 62 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 1bvcA1 LYS 62 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1bvcA1 LYS 62 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1bvcA1 LYS 63 H -0.03 0.69 -0.10 -0.55 8.42 8.42 1bvcA1 LYS 63 HA 0.01 -0.01 0.45 -0.75 4.32 4.02 1bvcA1 LYS 63 HB2 0.05 0.09 0.13 -0.04 1.87 2.10 1bvcA1 LYS 63 HB3 0.06 -0.05 0.00 -0.04 1.79 1.77 1bvcA1 LYS 63 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 1bvcA1 LYS 63 HG3 0.01 0.06 0.07 -0.04 1.46 1.56 1bvcA1 LYS 63 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 1bvcA1 LYS 63 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.57 1bvcA1 LYS 63 HE2 0.06 0.00 -0.02 -0.04 2.99 2.98 1bvcA1 LYS 63 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1bvcA1 HIS 64 H 0.07 0.62 -0.16 -0.55 8.41 8.39 1bvcA1 HIS 64 HA 0.10 0.00 0.51 -0.75 4.63 4.48 1bvcA1 HIS 64 HB2 0.21 0.03 0.10 -0.04 3.26 3.56 1bvcA1 HIS 64 HB3 -0.01 0.09 0.10 -0.04 3.20 3.34 1bvcA1 HIS 64 HD2 0.00 0.02 -0.13 -0.04 6.97 6.83 1bvcA1 HIS 64 HE1 0.26 0.01 -0.03 -0.04 7.75 7.94 1bvcA1 GLY 65 H -0.03 0.60 -0.14 -0.55 8.43 8.31 1bvcA1 GLY 65 HA2 -0.09 0.01 0.40 -0.51 4.01 3.82 1bvcA1 GLY 65 HA3 -0.05 0.03 0.25 -0.51 4.01 3.72 1bvcA1 VAL 66 H -0.03 0.50 -0.21 -0.55 8.24 7.95 1bvcA1 VAL 66 HA -0.00 -0.03 0.34 -0.75 4.13 3.69 1bvcA1 VAL 66 HB 0.00 0.16 0.16 -0.04 2.12 2.40 1bvcA1 VAL 66 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1bvcA1 VAL 66 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 1bvcA1 THR 67 H -0.03 0.57 -0.12 -0.55 8.28 8.15 1bvcA1 THR 67 HA 0.02 -0.02 0.44 -0.75 4.39 4.07 1bvcA1 THR 67 HB -0.09 0.14 0.22 -0.04 4.32 4.55 1bvcA1 THR 67 HG23 0.09 -0.02 -0.07 -0.04 1.22 1.18 1bvcA1 VAL 68 H -0.18 0.61 -0.14 -0.55 8.24 7.98 1bvcA1 VAL 68 HA -0.01 0.00 0.37 -0.75 4.13 3.73 1bvcA1 VAL 68 HB -0.07 0.15 0.17 -0.04 2.12 2.32 1bvcA1 VAL 68 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.80 1bvcA1 VAL 68 HG23 -0.24 0.05 0.02 -0.04 0.95 0.73 1bvcA1 LEU 69 H 0.02 0.58 -0.12 -0.55 8.37 8.30 1bvcA1 LEU 69 HA 0.23 0.01 0.39 -0.75 4.35 4.22 1bvcA1 LEU 69 HB2 0.06 0.08 0.09 -0.04 1.64 1.83 1bvcA1 LEU 69 HB3 0.19 -0.05 0.00 -0.04 1.64 1.74 1bvcA1 LEU 69 HG 0.04 0.13 0.05 -0.04 1.64 1.82 1bvcA1 LEU 69 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.74 1bvcA1 LEU 69 HD23 0.21 -0.02 -0.09 -0.04 0.89 0.95 1bvcA1 THR 70 H 0.06 0.70 -0.08 -0.55 8.28 8.41 1bvcA1 THR 70 HA 0.10 -0.01 0.43 -0.75 4.39 4.15 1bvcA1 THR 70 HB 0.04 0.09 0.17 -0.04 4.32 4.57 1bvcA1 THR 70 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.14 1bvcA1 ALA 71 H 0.03 0.55 -0.16 -0.55 8.40 8.27 1bvcA1 ALA 71 HA -0.01 0.01 0.32 -0.75 4.34 3.90 1bvcA1 ALA 71 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1bvcA1 LEU 72 H -0.03 0.60 -0.04 -0.55 8.37 8.36 1bvcA1 LEU 72 HA -0.30 -0.01 0.33 -0.75 4.35 3.62 1bvcA1 LEU 72 HB2 -0.15 0.08 0.09 -0.04 1.64 1.61 1bvcA1 LEU 72 HB3 -0.01 0.04 0.11 -0.04 1.64 1.74 1bvcA1 LEU 72 HG -0.70 -0.03 -0.14 -0.04 1.64 0.74 1bvcA1 LEU 72 HD13 -0.54 -0.02 0.01 -0.04 0.93 0.34 1bvcA1 LEU 72 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1bvcA1 GLY 73 H 0.00 0.69 -0.18 -0.55 8.43 8.40 1bvcA1 GLY 73 HA2 -1.19 -0.03 0.38 -0.51 4.01 2.65 1bvcA1 GLY 73 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 1bvcA1 ALA 74 H -0.07 0.49 -0.16 -0.55 8.40 8.11 1bvcA1 ALA 74 HA -0.06 0.00 0.36 -0.75 4.34 3.89 1bvcA1 ALA 74 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1bvcA1 ILE 75 H -0.14 0.56 -0.17 -0.55 8.25 7.95 1bvcA1 ILE 75 HA -0.03 -0.04 0.32 -0.75 4.18 3.68 1bvcA1 ILE 75 HB -0.22 0.17 0.16 -0.04 1.89 1.95 1bvcA1 ILE 75 HG12 -0.06 -0.10 -0.06 -0.04 1.49 1.23 1bvcA1 ILE 75 HG13 -0.07 0.07 0.01 -0.04 1.21 1.17 1bvcA1 ILE 75 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.66 1bvcA1 ILE 75 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 1bvcA1 LEU 76 H -0.31 0.64 -0.08 -0.55 8.37 8.08 1bvcA1 LEU 76 HA 0.00 -0.05 0.37 -0.75 4.35 3.91 1bvcA1 LEU 76 HB2 -0.56 0.11 0.13 -0.04 1.64 1.28 1bvcA1 LEU 76 HB3 -0.10 -0.07 0.02 -0.04 1.64 1.44 1bvcA1 LEU 76 HG -0.47 0.21 0.05 -0.04 1.64 1.39 1bvcA1 LEU 76 HD13 -0.97 -0.02 -0.08 -0.04 0.93 -0.18 1bvcA1 LEU 76 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 1bvcA1 LYS 77 H -0.17 0.60 -0.21 -0.55 8.42 8.09 1bvcA1 LYS 77 HA -0.10 -0.00 0.29 -0.75 4.32 3.76 1bvcA1 LYS 77 HB2 -0.08 0.14 0.10 -0.04 1.87 1.99 1bvcA1 LYS 77 HB3 -0.06 -0.06 0.08 -0.04 1.79 1.71 1bvcA1 LYS 77 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.34 1bvcA1 LYS 77 HG3 -0.11 0.15 0.07 -0.04 1.46 1.53 1bvcA1 LYS 77 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 1bvcA1 LYS 77 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1bvcA1 LYS 77 HE2 0.12 -0.03 -0.05 -0.04 2.99 2.99 1bvcA1 LYS 77 HE3 0.07 -0.01 -0.10 -0.04 2.99 2.90 1bvcA1 LYS 78 H -0.14 0.41 -0.50 -0.55 8.42 7.63 1bvcA1 LYS 78 HA -0.14 0.10 0.55 -0.75 4.32 4.07 1bvcA1 LYS 78 HB2 -0.07 0.04 -0.17 -0.04 1.87 1.63 1bvcA1 LYS 78 HB3 -0.06 0.06 -0.15 -0.04 1.79 1.59 1bvcA1 LYS 78 HG2 -0.04 0.28 0.06 -0.04 1.46 1.72 1bvcA1 LYS 78 HG3 0.01 -0.16 -0.00 -0.04 1.46 1.27 1bvcA1 LYS 78 HD2 -0.06 0.02 -0.10 -0.04 1.69 1.51 1bvcA1 LYS 78 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.56 1bvcA1 LYS 78 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.92 1bvcA1 LYS 78 HE3 0.03 -0.08 0.07 -0.04 2.99 2.98 1bvcA1 LYS 79 H -0.54 0.63 -0.35 -0.55 8.42 7.61 1bvcA1 LYS 79 HA -2.79 0.04 0.35 -0.75 4.32 1.17 1bvcA1 LYS 79 HB2 -0.67 0.08 -0.24 -0.04 1.87 1.01 1bvcA1 LYS 79 HB3 -1.72 -0.08 0.16 -0.04 1.79 0.12 1bvcA1 LYS 79 HG2 -0.62 0.01 0.05 -0.04 1.46 0.86 1bvcA1 LYS 79 HG3 -0.41 0.21 -0.15 -0.04 1.46 1.07 1bvcA1 LYS 79 HD2 -0.24 -0.09 0.01 -0.04 1.69 1.33 1bvcA1 LYS 79 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.53 1bvcA1 LYS 79 HE2 -0.18 0.12 -0.03 -0.04 2.99 2.86 1bvcA1 LYS 79 HE3 -0.26 -0.01 -0.03 -0.04 2.99 2.64 1bvcA1 GLY 80 H -0.50 0.17 -0.27 -0.55 8.43 7.28 1bvcA1 GLY 80 HA2 -0.46 -0.03 0.28 -0.51 4.01 3.29 1bvcA1 GLY 80 HA3 -0.14 0.14 0.52 -0.51 4.01 4.02 1bvcA1 HIS 81 H -0.24 0.78 -0.50 -0.55 8.41 7.90 1bvcA1 HIS 81 HA -0.17 0.03 0.57 -0.75 4.63 4.31 1bvcA1 HIS 81 HB2 -0.17 0.06 0.10 -0.04 3.26 3.20 1bvcA1 HIS 81 HB3 -0.16 0.09 0.25 -0.04 3.20 3.34 1bvcA1 HIS 81 HD2 -0.06 -0.02 0.10 -0.04 6.97 6.94 1bvcA1 HIS 81 HE1 -0.04 0.00 0.02 -0.04 7.75 7.69 1bvcA1 HIS 82 H -0.35 0.45 -0.12 -0.55 8.41 7.85 1bvcA1 HIS 82 HA -0.06 0.23 0.89 -0.75 4.63 4.93 1bvcA1 HIS 82 HB2 -0.02 -0.08 0.10 -0.04 3.26 3.22 1bvcA1 HIS 82 HB3 -0.07 0.11 -0.19 -0.04 3.20 3.01 1bvcA1 HIS 82 HD2 -0.04 -0.04 -0.23 -0.04 6.97 6.61 1bvcA1 HIS 82 HE1 0.15 0.00 -0.12 -0.04 7.75 7.73 1bvcA1 GLU 83 H -0.09 0.21 -0.01 -0.55 8.60 8.16 1bvcA1 GLU 83 HA 0.03 0.07 0.39 -0.75 4.29 4.02 1bvcA1 GLU 83 HB2 -0.07 0.04 0.13 -0.04 2.09 2.15 1bvcA1 GLU 83 HB3 -0.07 0.01 0.08 -0.04 1.99 1.97 1bvcA1 GLU 83 HG2 -0.02 0.01 0.05 -0.04 2.34 2.35 1bvcA1 GLU 83 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 1bvcA1 ALA 84 H -0.01 0.12 -0.23 -0.55 8.40 7.73 1bvcA1 ALA 84 HA 0.00 0.08 0.34 -0.75 4.34 4.01 1bvcA1 ALA 84 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1bvcA1 GLU 85 H 0.02 0.13 -0.23 -0.55 8.60 7.98 1bvcA1 GLU 85 HA 0.01 0.08 0.35 -0.75 4.29 3.97 1bvcA1 GLU 85 HB2 0.01 0.08 0.07 -0.04 2.09 2.21 1bvcA1 GLU 85 HB3 -0.01 -0.00 -0.04 -0.04 1.99 1.90 1bvcA1 GLU 85 HG2 -0.01 0.05 -0.16 -0.04 2.34 2.18 1bvcA1 GLU 85 HG3 -0.00 0.00 -0.05 -0.04 2.34 2.26 1bvcA1 LEU 86 H -0.02 0.49 -0.11 -0.55 8.37 8.18 1bvcA1 LEU 86 HA -0.03 0.04 0.53 -0.75 4.35 4.13 1bvcA1 LEU 86 HB2 -0.06 0.08 0.07 -0.04 1.64 1.69 1bvcA1 LEU 86 HB3 -0.10 -0.01 -0.09 -0.04 1.64 1.41 1bvcA1 LEU 86 HG -0.16 -0.03 0.00 -0.04 1.64 1.41 1bvcA1 LEU 86 HD13 -0.22 0.01 -0.08 -0.04 0.93 0.60 1bvcA1 LEU 86 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.47 1bvcA1 LYS 87 H -0.01 0.53 -0.19 -0.55 8.42 8.19 1bvcA1 LYS 87 HA -0.01 -0.02 0.32 -0.75 4.32 3.85 1bvcA1 LYS 87 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 1bvcA1 LYS 87 HB3 0.00 0.18 0.18 -0.04 1.79 2.11 1bvcA1 LYS 87 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.21 1bvcA1 LYS 87 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.38 1bvcA1 LYS 87 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.62 1bvcA1 LYS 87 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1bvcA1 LYS 87 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1bvcA1 LYS 87 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1bvcA1 PRO 88 HA 0.03 0.03 0.42 -0.51 4.44 4.41 1bvcA1 PRO 88 HB2 0.04 0.00 0.02 -0.04 2.28 2.30 1bvcA1 PRO 88 HB3 0.03 0.01 0.10 -0.04 2.02 2.11 1bvcA1 PRO 88 HG2 0.03 0.09 0.04 -0.04 2.03 2.15 1bvcA1 PRO 88 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 1bvcA1 PRO 88 HD2 0.01 0.10 -0.35 -0.04 3.68 3.40 1bvcA1 PRO 88 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 1bvcA1 LEU 89 H 0.02 0.33 -0.37 -0.55 8.37 7.80 1bvcA1 LEU 89 HA 0.08 0.01 0.44 -0.75 4.35 4.13 1bvcA1 LEU 89 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 1bvcA1 LEU 89 HB3 -0.03 0.08 0.17 -0.04 1.64 1.81 1bvcA1 LEU 89 HG -0.35 -0.04 -0.09 -0.04 1.64 1.13 1bvcA1 LEU 89 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1bvcA1 LEU 89 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 1bvcA1 ALA 90 H -0.02 0.76 0.06 -0.55 8.40 8.66 1bvcA1 ALA 90 HA 0.09 -0.02 0.39 -0.75 4.34 4.04 1bvcA1 ALA 90 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1bvcA1 GLN 91 H 0.05 0.47 -0.28 -0.55 8.47 8.16 1bvcA1 GLN 91 HA 0.04 0.03 0.33 -0.75 4.36 4.01 1bvcA1 GLN 91 HB2 0.02 0.11 0.12 -0.04 2.15 2.36 1bvcA1 GLN 91 HB3 0.03 0.14 0.19 -0.04 2.02 2.35 1bvcA1 GLN 91 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.34 1bvcA1 GLN 91 HG3 -0.01 -0.03 -0.11 -0.04 2.39 2.21 1bvcA1 GLN 91 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1bvcA1 GLN 91 HE22 0.02 0.04 -0.00 -0.04 7.69 7.70 1bvcA1 SER 92 H 0.10 0.52 -0.04 -0.55 8.46 8.50 1bvcA1 SER 92 HA -0.12 0.05 0.34 -0.75 4.49 4.01 1bvcA1 SER 92 HB2 -0.21 -0.07 0.07 -0.04 3.95 3.70 1bvcA1 SER 92 HB3 0.06 0.04 0.12 -0.04 3.93 4.11 1bvcA1 HIS 93 H 0.36 0.61 -0.12 -0.55 8.41 8.72 1bvcA1 HIS 93 HA 0.09 -0.06 0.48 -0.75 4.63 4.38 1bvcA1 HIS 93 HB2 0.26 0.14 0.16 -0.04 3.26 3.78 1bvcA1 HIS 93 HB3 0.33 -0.03 0.07 -0.04 3.20 3.53 1bvcA1 HIS 93 HD2 0.24 -0.01 -0.03 -0.04 6.97 7.12 1bvcA1 HIS 93 HE1 0.22 -0.02 -0.02 -0.04 7.75 7.88 1bvcA1 ALA 94 H 0.05 0.69 -0.12 -0.55 8.40 8.48 1bvcA1 ALA 94 HA -1.11 0.02 0.60 -0.75 4.34 3.10 1bvcA1 ALA 94 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1bvcA1 THR 95 H -0.16 0.48 0.03 -0.55 8.28 8.08 1bvcA1 THR 95 HA -0.19 0.22 0.74 -0.75 4.39 4.41 1bvcA1 THR 95 HB -0.08 -0.04 0.11 -0.04 4.32 4.27 1bvcA1 THR 95 HG23 -0.05 0.01 0.01 -0.04 1.22 1.14 1bvcA1 LYS 96 H -0.28 0.32 -0.04 -0.55 8.42 7.86 1bvcA1 LYS 96 HA -0.18 0.21 0.98 -0.75 4.32 4.58 1bvcA1 LYS 96 HB2 -0.21 -0.02 -0.07 -0.04 1.87 1.54 1bvcA1 LYS 96 HB3 -0.50 0.02 0.21 -0.04 1.79 1.48 1bvcA1 LYS 96 HG2 -0.32 0.03 -0.29 -0.04 1.46 0.84 1bvcA1 LYS 96 HG3 -0.15 0.01 0.01 -0.04 1.46 1.29 1bvcA1 LYS 96 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.52 1bvcA1 LYS 96 HD3 -0.26 -0.04 -0.01 -0.04 1.68 1.34 1bvcA1 LYS 96 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1bvcA1 LYS 96 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 1bvcA1 HIS 97 H -0.56 0.53 0.22 -0.55 8.41 8.05 1bvcA1 HIS 97 HA -0.19 0.12 0.54 -0.75 4.63 4.35 1bvcA1 HIS 97 HB2 -0.40 -0.04 0.03 -0.04 3.26 2.82 1bvcA1 HIS 97 HB3 -0.29 0.01 0.02 -0.04 3.20 2.90 1bvcA1 HIS 97 HD2 -0.72 -0.03 -0.19 -0.04 6.97 5.98 1bvcA1 HIS 97 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.63 1bvcA1 LYS 98 H -0.31 0.09 -0.23 -0.55 8.42 7.41 1bvcA1 LYS 98 HA -0.79 0.11 0.35 -0.75 4.32 3.23 1bvcA1 LYS 98 HB2 -0.14 0.15 -0.11 -0.04 1.87 1.73 1bvcA1 LYS 98 HB3 -0.10 -0.12 0.11 -0.04 1.79 1.64 1bvcA1 LYS 98 HG2 -0.60 0.19 -0.06 -0.04 1.46 0.95 1bvcA1 LYS 98 HG3 -0.26 -0.01 -0.49 -0.04 1.46 0.66 1bvcA1 LYS 98 HD2 -0.10 -0.01 -0.10 -0.04 1.69 1.44 1bvcA1 LYS 98 HD3 -0.04 -0.11 -0.03 -0.04 1.68 1.46 1bvcA1 LYS 98 HE2 -0.15 0.08 -0.09 -0.04 2.99 2.79 1bvcA1 LYS 98 HE3 -0.06 -0.08 -0.02 -0.04 2.99 2.79 1bvcA1 ILE 99 H -0.15 0.40 0.08 -0.55 8.25 8.03 1bvcA1 ILE 99 HA 0.02 0.21 0.73 -0.75 4.18 4.39 1bvcA1 ILE 99 HB 0.35 -0.05 0.10 -0.04 1.89 2.25 1bvcA1 ILE 99 HG12 -0.10 -0.07 -0.19 -0.04 1.49 1.08 1bvcA1 ILE 99 HG13 0.00 -0.05 -0.07 -0.04 1.21 1.06 1bvcA1 ILE 99 HG23 0.35 0.00 -0.14 -0.04 0.93 1.10 1bvcA1 ILE 99 HD13 0.01 0.07 -0.19 -0.04 0.88 0.73 1bvcA1 PRO 100 HA -0.03 0.04 0.41 -0.51 4.44 4.36 1bvcA1 PRO 100 HB2 -0.37 -0.17 0.02 -0.04 2.28 1.72 1bvcA1 PRO 100 HB3 -0.21 -0.03 0.12 -0.04 2.02 1.85 1bvcA1 PRO 100 HG2 -0.71 0.06 0.07 -0.04 2.03 1.41 1bvcA1 PRO 100 HG3 -0.22 0.10 0.04 -0.04 2.03 1.90 1bvcA1 PRO 100 HD2 -0.93 0.01 0.21 -0.04 3.68 2.93 1bvcA1 PRO 100 HD3 -0.25 0.61 0.33 -0.04 3.65 4.31 1bvcA1 ILE 101 H 0.03 0.50 0.15 -0.55 8.25 8.37 1bvcA1 ILE 101 HA 0.09 0.08 0.40 -0.75 4.18 3.99 1bvcA1 ILE 101 HB -0.02 -0.00 0.12 -0.04 1.89 1.95 1bvcA1 ILE 101 HG12 0.02 -0.04 0.05 -0.04 1.49 1.48 1bvcA1 ILE 101 HG13 0.23 0.13 0.07 -0.04 1.21 1.60 1bvcA1 ILE 101 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1bvcA1 ILE 101 HD13 0.02 0.02 0.01 -0.04 0.88 0.88 1bvcA1 LYS 102 H -0.11 0.11 -0.17 -0.55 8.42 7.69 1bvcA1 LYS 102 HA -0.25 0.07 0.32 -0.75 4.32 3.71 1bvcA1 LYS 102 HB2 -0.45 0.04 0.04 -0.04 1.87 1.46 1bvcA1 LYS 102 HB3 -0.15 0.04 0.08 -0.04 1.79 1.72 1bvcA1 LYS 102 HG2 -0.16 -0.10 0.01 -0.04 1.46 1.17 1bvcA1 LYS 102 HG3 -0.07 0.05 -0.12 -0.04 1.46 1.28 1bvcA1 LYS 102 HD2 0.07 0.03 -0.02 -0.04 1.69 1.72 1bvcA1 LYS 102 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 1bvcA1 LYS 102 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.83 1bvcA1 LYS 102 HE3 0.10 0.02 -0.03 -0.04 2.99 3.04 1bvcA1 TYR 103 H -0.00 0.26 -0.39 -0.55 8.29 7.60 1bvcA1 TYR 103 HA -0.21 0.05 0.49 -0.75 4.56 4.13 1bvcA1 TYR 103 HB2 0.07 0.23 0.04 -0.04 3.06 3.36 1bvcA1 TYR 103 HB3 0.14 -0.01 -0.04 -0.04 2.98 3.03 1bvcA1 TYR 103 HD2 0.01 -0.04 -0.09 -0.04 7.15 6.99 1bvcA1 TYR 103 HE2 0.14 0.04 -0.03 -0.04 6.85 6.96 1bvcA1 LEU 104 H 0.11 0.41 -0.14 -0.55 8.37 8.20 1bvcA1 LEU 104 HA 0.20 0.01 0.40 -0.75 4.35 4.20 1bvcA1 LEU 104 HB2 0.04 0.16 0.15 -0.04 1.64 1.94 1bvcA1 LEU 104 HB3 0.11 -0.06 0.02 -0.04 1.64 1.67 1bvcA1 LEU 104 HG 0.18 0.16 -0.07 -0.04 1.64 1.86 1bvcA1 LEU 104 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.70 1bvcA1 LEU 104 HD23 0.23 -0.02 -0.06 -0.04 0.89 1.00 1bvcA1 GLU 105 H -0.05 0.51 -0.17 -0.55 8.60 8.34 1bvcA1 GLU 105 HA 0.06 0.01 0.48 -0.75 4.29 4.09 1bvcA1 GLU 105 HB2 -0.20 0.17 0.16 -0.04 2.09 2.18 1bvcA1 GLU 105 HB3 0.01 -0.03 0.00 -0.04 1.99 1.92 1bvcA1 GLU 105 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 1bvcA1 GLU 105 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 1bvcA1 PHE 106 H -0.22 0.50 -0.08 -0.55 8.34 7.98 1bvcA1 PHE 106 HA -0.04 -0.00 0.33 -0.75 4.62 4.16 1bvcA1 PHE 106 HB2 -0.08 0.11 0.19 -0.04 3.15 3.32 1bvcA1 PHE 106 HB3 -0.18 -0.02 0.03 -0.04 3.06 2.85 1bvcA1 PHE 106 HD2 -0.26 -0.05 -0.01 -0.04 7.28 6.92 1bvcA1 PHE 106 HE2 0.01 -0.04 -0.05 -0.04 7.38 7.26 1bvcA1 PHE 106 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 1bvcA1 ILE 107 H 0.19 0.56 -0.15 -0.55 8.25 8.30 1bvcA1 ILE 107 HA 0.12 0.03 0.49 -0.75 4.18 4.07 1bvcA1 ILE 107 HB 0.17 0.06 0.06 -0.04 1.89 2.14 1bvcA1 ILE 107 HG12 0.09 -0.06 -0.02 -0.04 1.49 1.46 1bvcA1 ILE 107 HG13 0.05 0.00 0.02 -0.04 1.21 1.24 1bvcA1 ILE 107 HG23 0.18 0.03 -0.03 -0.04 0.93 1.07 1bvcA1 ILE 107 HD13 0.12 0.00 -0.07 -0.04 0.88 0.89 1bvcA1 SER 108 H 0.15 0.55 -0.18 -0.55 8.46 8.42 1bvcA1 SER 108 HA 0.12 -0.03 0.43 -0.75 4.49 4.26 1bvcA1 SER 108 HB2 0.12 0.15 0.19 -0.04 3.95 4.37 1bvcA1 SER 108 HB3 0.12 -0.09 0.03 -0.04 3.93 3.96 1bvcA1 GLU 109 H 0.15 0.59 -0.17 -0.55 8.60 8.62 1bvcA1 GLU 109 HA 0.13 -0.02 0.34 -0.75 4.29 3.99 1bvcA1 GLU 109 HB2 0.18 0.21 0.14 -0.04 2.09 2.57 1bvcA1 GLU 109 HB3 0.14 -0.06 0.02 -0.04 1.99 2.06 1bvcA1 GLU 109 HG2 0.13 -0.06 -0.00 -0.04 2.34 2.36 1bvcA1 GLU 109 HG3 0.14 0.05 0.04 -0.04 2.34 2.53 1bvcA1 ALA 110 H 0.13 0.41 -0.22 -0.55 8.40 8.17 1bvcA1 ALA 110 HA 0.09 0.00 0.34 -0.75 4.34 4.02 1bvcA1 ALA 110 HB3 0.04 0.04 0.12 -0.04 1.41 1.58 1bvcA1 ILE 111 H 0.10 0.65 -0.10 -0.55 8.25 8.35 1bvcA1 ILE 111 HA 0.07 -0.03 0.39 -0.75 4.18 3.86 1bvcA1 ILE 111 HB 0.12 0.15 0.18 -0.04 1.89 2.29 1bvcA1 ILE 111 HG12 0.12 -0.07 -0.01 -0.04 1.49 1.48 1bvcA1 ILE 111 HG13 0.09 0.12 0.06 -0.04 1.21 1.44 1bvcA1 ILE 111 HG23 0.18 -0.02 -0.13 -0.04 0.93 0.91 1bvcA1 ILE 111 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.78 1bvcA1 ILE 112 H 0.13 0.60 -0.11 -0.55 8.25 8.32 1bvcA1 ILE 112 HA 0.15 -0.04 0.35 -0.75 4.18 3.89 1bvcA1 ILE 112 HB 0.16 0.00 0.15 -0.04 1.89 2.16 1bvcA1 ILE 112 HG12 0.26 0.00 -0.02 -0.04 1.49 1.70 1bvcA1 ILE 112 HG13 0.17 -0.01 0.01 -0.04 1.21 1.35 1bvcA1 ILE 112 HG23 0.21 -0.01 -0.09 -0.04 0.93 1.01 1bvcA1 ILE 112 HD13 0.12 -0.00 -0.11 -0.04 0.88 0.85 1bvcA1 HIS 113 H 0.20 0.61 -0.18 -0.55 8.41 8.49 1bvcA1 HIS 113 HA 0.12 -0.02 0.30 -0.75 4.63 4.27 1bvcA1 HIS 113 HB2 0.07 0.04 0.09 -0.04 3.26 3.41 1bvcA1 HIS 113 HB3 0.04 0.12 0.18 -0.04 3.20 3.49 1bvcA1 HIS 113 HD2 0.06 -0.01 -0.00 -0.04 6.97 6.98 1bvcA1 HIS 113 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.63 1bvcA1 VAL 114 H 0.11 0.66 -0.06 -0.55 8.24 8.39 1bvcA1 VAL 114 HA -0.04 -0.02 0.38 -0.75 4.13 3.70 1bvcA1 VAL 114 HB 0.02 0.11 0.13 -0.04 2.12 2.34 1bvcA1 VAL 114 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 1bvcA1 VAL 114 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.81 1bvcA1 LEU 115 H -0.10 0.68 -0.07 -0.55 8.37 8.33 1bvcA1 LEU 115 HA -0.10 -0.02 0.39 -0.75 4.35 3.87 1bvcA1 LEU 115 HB2 -0.68 0.13 0.13 -0.04 1.64 1.18 1bvcA1 LEU 115 HB3 -1.21 -0.07 -0.02 -0.04 1.64 0.30 1bvcA1 LEU 115 HG -0.10 0.17 0.02 -0.04 1.64 1.70 1bvcA1 LEU 115 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1bvcA1 LEU 115 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 1bvcA1 HIS 116 H -0.07 0.59 -0.20 -0.55 8.41 8.19 1bvcA1 HIS 116 HA 0.20 0.03 0.26 -0.75 4.63 4.37 1bvcA1 HIS 116 HB2 0.32 -0.02 0.07 -0.04 3.26 3.59 1bvcA1 HIS 116 HB3 -0.04 0.13 0.13 -0.04 3.20 3.38 1bvcA1 HIS 116 HD2 -0.05 -0.00 -0.08 -0.04 6.97 6.79 1bvcA1 HIS 116 HE1 0.05 -0.03 0.01 -0.04 7.75 7.73 1bvcA1 SER 117 H -0.21 0.57 -0.02 -0.55 8.46 8.25 1bvcA1 SER 117 HA -0.30 -0.00 0.46 -0.75 4.49 3.90 1bvcA1 SER 117 HB2 -0.18 0.00 0.14 -0.04 3.95 3.87 1bvcA1 SER 117 HB3 -0.15 0.00 0.04 -0.04 3.93 3.77 1bvcA1 ARG 118 H -0.26 0.61 -0.18 -0.55 8.46 8.08 1bvcA1 ARG 118 HA -0.31 0.07 0.51 -0.75 4.34 3.86 1bvcA1 ARG 118 HB2 -0.48 0.11 0.06 -0.04 1.90 1.55 1bvcA1 ARG 118 HB3 -0.75 -0.08 0.02 -0.04 1.80 0.95 1bvcA1 ARG 118 HG2 -0.30 -0.04 -0.04 -0.04 1.67 1.25 1bvcA1 ARG 118 HG3 -0.26 0.05 0.00 -0.04 1.67 1.41 1bvcA1 ARG 118 HD2 -0.38 -0.05 -0.06 -0.04 3.22 2.69 1bvcA1 ARG 118 HD3 -0.59 -0.00 -0.08 -0.04 3.22 2.51 1bvcA1 HIS 119 H -0.16 0.45 -0.26 -0.55 8.41 7.89 1bvcA1 HIS 119 HA -0.01 0.12 0.88 -0.75 4.63 4.87 1bvcA1 HIS 119 HB2 -0.01 0.13 0.15 -0.04 3.26 3.49 1bvcA1 HIS 119 HB3 0.06 -0.18 0.16 -0.04 3.20 3.20 1bvcA1 HIS 119 HD2 -0.09 -0.01 -0.02 -0.04 6.97 6.81 1bvcA1 HIS 119 HE1 0.03 0.01 -0.09 -0.04 7.75 7.66 1bvcA1 PRO 120 HA 0.10 0.13 0.43 -0.51 4.44 4.59 1bvcA1 PRO 120 HB2 -0.03 -0.05 -0.02 -0.04 2.28 2.13 1bvcA1 PRO 120 HB3 -0.27 0.14 0.11 -0.04 2.02 1.97 1bvcA1 PRO 120 HG2 -0.03 -0.08 0.00 -0.04 2.03 1.88 1bvcA1 PRO 120 HG3 -0.11 0.07 0.04 -0.04 2.03 1.99 1bvcA1 PRO 120 HD2 -0.06 0.11 -0.19 -0.04 3.68 3.49 1bvcA1 PRO 120 HD3 -0.16 0.35 -0.26 -0.04 3.65 3.54 1bvcA1 GLY 121 H 0.06 0.13 -0.27 -0.55 8.43 7.81 1bvcA1 GLY 121 HA2 0.05 0.05 0.35 -0.51 4.01 3.94 1bvcA1 GLY 121 HA3 0.06 0.01 0.26 -0.51 4.01 3.83 1bvcA1 ASP 122 H 0.15 0.17 -0.23 -0.55 8.40 7.94 1bvcA1 ASP 122 HA 0.07 0.31 1.21 -0.75 4.63 5.47 1bvcA1 ASP 122 HB2 0.07 -0.06 0.12 -0.04 2.71 2.80 1bvcA1 ASP 122 HB3 0.07 0.02 -0.14 -0.04 2.70 2.62 1bvcA1 PHE 123 H 0.29 0.61 0.01 -0.55 8.34 8.70 1bvcA1 PHE 123 HA 0.08 -0.02 0.65 -0.75 4.62 4.58 1bvcA1 PHE 123 HB2 0.15 0.02 0.04 -0.04 3.15 3.32 1bvcA1 PHE 123 HB3 0.18 0.09 0.07 -0.04 3.06 3.35 1bvcA1 PHE 123 HD2 0.16 0.00 -0.08 -0.04 7.28 7.32 1bvcA1 PHE 123 HE2 0.09 0.02 -0.07 -0.04 7.38 7.37 1bvcA1 PHE 123 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.31 1bvcA1 GLY 124 H -0.05 0.26 -0.12 -0.55 8.43 7.97 1bvcA1 GLY 124 HA2 -0.01 0.29 0.61 -0.51 4.01 4.39 1bvcA1 GLY 124 HA3 -0.04 0.00 0.31 -0.51 4.01 3.77 1bvcA1 ALA 125 H -0.07 0.21 0.14 -0.55 8.40 8.14 1bvcA1 ALA 125 HA -0.14 0.13 0.34 -0.75 4.34 3.90 1bvcA1 ALA 125 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 1bvcA1 ASP 126 H -0.10 0.09 -0.18 -0.55 8.40 7.66 1bvcA1 ASP 126 HA -0.10 0.13 0.39 -0.75 4.63 4.30 1bvcA1 ASP 126 HB2 -0.08 -0.01 0.08 -0.04 2.71 2.66 1bvcA1 ASP 126 HB3 -0.07 0.02 -0.02 -0.04 2.70 2.59 1bvcA1 ALA 127 H -0.17 0.08 -0.11 -0.55 8.40 7.65 1bvcA1 ALA 127 HA -0.11 0.04 0.49 -0.75 4.34 4.01 1bvcA1 ALA 127 HB3 -0.15 0.04 0.10 -0.04 1.41 1.35 1bvcA1 GLN 128 H -0.53 0.71 -0.22 -0.55 8.47 7.88 1bvcA1 GLN 128 HA -0.62 0.04 0.40 -0.75 4.36 3.42 1bvcA1 GLN 128 HB2 -0.59 0.13 -0.06 -0.04 2.15 1.59 1bvcA1 GLN 128 HB3 -0.26 0.00 0.02 -0.04 2.02 1.74 1bvcA1 GLN 128 HG2 -0.05 -0.04 -0.19 -0.04 2.40 2.08 1bvcA1 GLN 128 HG3 0.09 -0.03 0.02 -0.04 2.39 2.42 1bvcA1 GLN 128 HE21 -0.27 0.00 -0.07 -0.04 6.97 6.59 1bvcA1 GLN 128 HE22 -0.15 0.08 -0.08 -0.04 7.69 7.50 1bvcA1 GLY 129 H -0.17 0.53 -0.23 -0.55 8.43 8.02 1bvcA1 GLY 129 HA2 -0.07 0.02 0.37 -0.51 4.01 3.82 1bvcA1 GLY 129 HA3 -0.09 0.09 0.33 -0.51 4.01 3.83 1bvcA1 ALA 130 H -0.13 0.52 -0.18 -0.55 8.40 8.06 1bvcA1 ALA 130 HA -0.19 -0.00 0.36 -0.75 4.34 3.75 1bvcA1 ALA 130 HB3 -0.16 0.02 0.13 -0.04 1.41 1.36 1bvcA1 MET 131 H -0.03 0.65 -0.12 -0.55 8.47 8.42 1bvcA1 MET 131 HA 0.04 -0.03 0.39 -0.75 4.52 4.17 1bvcA1 MET 131 HB2 0.31 0.05 0.10 -0.04 2.15 2.57 1bvcA1 MET 131 HB3 0.26 0.10 0.13 -0.04 2.03 2.48 1bvcA1 MET 131 HG2 0.35 0.02 -0.06 -0.04 2.63 2.90 1bvcA1 MET 131 HG3 0.21 -0.01 -0.14 -0.04 2.56 2.58 1bvcA1 MET 131 HE3 0.39 0.00 -0.01 -0.04 2.10 2.44 1bvcA1 ASN 132 H 0.01 0.61 -0.19 -0.55 8.53 8.41 1bvcA1 ASN 132 HA 0.06 -0.01 0.35 -0.75 4.76 4.40 1bvcA1 ASN 132 HB2 -0.01 0.00 0.21 -0.04 2.88 3.04 1bvcA1 ASN 132 HB3 0.01 0.00 -0.02 -0.04 2.79 2.74 1bvcA1 ASN 132 HD21 0.04 -0.05 -0.06 -0.04 7.03 6.92 1bvcA1 ASN 132 HD22 -0.01 0.07 -0.21 -0.04 7.74 7.55 1bvcA1 LYS 133 H -0.07 0.60 -0.15 -0.55 8.42 8.25 1bvcA1 LYS 133 HA -0.02 0.00 0.37 -0.75 4.32 3.92 1bvcA1 LYS 133 HB2 -0.18 0.09 0.16 -0.04 1.87 1.89 1bvcA1 LYS 133 HB3 -0.12 -0.04 -0.05 -0.04 1.79 1.55 1bvcA1 LYS 133 HG2 -0.05 -0.02 -0.00 -0.04 1.46 1.35 1bvcA1 LYS 133 HG3 -0.06 0.05 0.06 -0.04 1.46 1.46 1bvcA1 LYS 133 HD2 -0.08 -0.06 -0.06 -0.04 1.69 1.45 1bvcA1 LYS 133 HD3 -0.14 -0.06 -0.09 -0.04 1.68 1.35 1bvcA1 LYS 133 HE2 -0.14 -0.05 -0.20 -0.04 2.99 2.56 1bvcA1 LYS 133 HE3 -0.07 0.05 -0.06 -0.04 2.99 2.87 1bvcA1 ALA 134 H -0.14 0.62 -0.06 -0.55 8.40 8.27 1bvcA1 ALA 134 HA 0.04 -0.00 0.43 -0.75 4.34 4.04 1bvcA1 ALA 134 HB3 -0.08 0.02 0.10 -0.04 1.41 1.40 1bvcA1 LEU 135 H 0.06 0.71 -0.09 -0.55 8.37 8.50 1bvcA1 LEU 135 HA 0.16 -0.01 0.46 -0.75 4.35 4.21 1bvcA1 LEU 135 HB2 0.10 0.13 0.13 -0.04 1.64 1.95 1bvcA1 LEU 135 HB3 0.14 -0.06 0.05 -0.04 1.64 1.73 1bvcA1 LEU 135 HG 0.07 0.18 0.06 -0.04 1.64 1.91 1bvcA1 LEU 135 HD13 0.11 -0.03 -0.01 -0.04 0.93 0.97 1bvcA1 LEU 135 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1bvcA1 GLU 136 H 0.07 0.58 -0.13 -0.55 8.60 8.57 1bvcA1 GLU 136 HA 0.06 -0.02 0.43 -0.75 4.29 4.01 1bvcA1 GLU 136 HB2 0.04 0.05 0.11 -0.04 2.09 2.24 1bvcA1 GLU 136 HB3 0.03 0.14 0.20 -0.04 1.99 2.32 1bvcA1 GLU 136 HG2 0.02 -0.00 -0.18 -0.04 2.34 2.14 1bvcA1 GLU 136 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 1bvcA1 LEU 137 H 0.10 0.60 -0.15 -0.55 8.37 8.37 1bvcA1 LEU 137 HA 0.08 0.01 0.41 -0.75 4.35 4.11 1bvcA1 LEU 137 HB2 0.13 0.05 0.11 -0.04 1.64 1.88 1bvcA1 LEU 137 HB3 0.25 0.14 0.18 -0.04 1.64 2.16 1bvcA1 LEU 137 HG 0.33 -0.04 -0.22 -0.04 1.64 1.67 1bvcA1 LEU 137 HD13 0.09 -0.01 0.05 -0.04 0.93 1.02 1bvcA1 LEU 137 HD23 0.21 -0.00 0.02 -0.04 0.89 1.08 1bvcA1 PHE 138 H 0.28 0.60 -0.11 -0.55 8.34 8.56 1bvcA1 PHE 138 HA -0.10 -0.03 0.42 -0.75 4.62 4.15 1bvcA1 PHE 138 HB2 -0.01 -0.00 0.11 -0.04 3.15 3.20 1bvcA1 PHE 138 HB3 0.00 0.16 0.24 -0.04 3.06 3.43 1bvcA1 PHE 138 HD2 -0.13 0.03 -0.01 -0.04 7.28 7.14 1bvcA1 PHE 138 HE2 -0.08 -0.00 -0.06 -0.04 7.38 7.20 1bvcA1 PHE 138 HZ -0.09 0.00 -0.07 -0.04 7.32 7.12 1bvcA1 ARG 139 H 0.06 0.65 -0.17 -0.55 8.46 8.46 1bvcA1 ARG 139 HA -0.49 -0.03 0.29 -0.75 4.34 3.36 1bvcA1 ARG 139 HB2 -0.01 0.12 0.12 -0.04 1.90 2.09 1bvcA1 ARG 139 HB3 -0.08 -0.07 0.02 -0.04 1.80 1.62 1bvcA1 ARG 139 HG2 0.04 -0.08 -0.05 -0.04 1.67 1.54 1bvcA1 ARG 139 HG3 0.18 0.30 0.02 -0.04 1.67 2.13 1bvcA1 ARG 139 HD2 0.02 -0.06 -0.19 -0.04 3.22 2.95 1bvcA1 ARG 139 HD3 0.11 0.08 -0.36 -0.04 3.22 3.00 1bvcA1 LYS 140 H -0.04 0.60 -0.18 -0.55 8.42 8.25 1bvcA1 LYS 140 HA -0.06 -0.02 0.42 -0.75 4.32 3.90 1bvcA1 LYS 140 HB2 -0.00 0.06 0.14 -0.04 1.87 2.02 1bvcA1 LYS 140 HB3 0.01 0.17 0.25 -0.04 1.79 2.17 1bvcA1 LYS 140 HG2 -0.02 -0.04 -0.18 -0.04 1.46 1.18 1bvcA1 LYS 140 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1bvcA1 LYS 140 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1bvcA1 LYS 140 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1bvcA1 LYS 140 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1bvcA1 LYS 140 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1bvcA1 ASP 141 H -0.08 0.61 -0.11 -0.55 8.40 8.27 1bvcA1 ASP 141 HA -0.06 0.04 0.47 -0.75 4.63 4.32 1bvcA1 ASP 141 HB2 -0.05 0.11 0.15 -0.04 2.71 2.88 1bvcA1 ASP 141 HB3 -0.03 -0.08 0.04 -0.04 2.70 2.59 1bvcA1 ILE 142 H -0.40 0.64 -0.03 -0.55 8.25 7.90 1bvcA1 ILE 142 HA -0.35 -0.00 0.47 -0.75 4.18 3.54 1bvcA1 ILE 142 HB -0.66 0.09 0.16 -0.04 1.89 1.44 1bvcA1 ILE 142 HG12 -0.71 0.08 0.07 -0.04 1.49 0.89 1bvcA1 ILE 142 HG13 -1.21 -0.03 -0.04 -0.04 1.21 -0.11 1bvcA1 ILE 142 HG23 -0.81 -0.02 -0.11 -0.04 0.93 -0.05 1bvcA1 ILE 142 HD13 -0.26 -0.02 -0.01 -0.04 0.88 0.55 1bvcA1 ALA 143 H -0.31 0.71 -0.06 -0.55 8.40 8.18 1bvcA1 ALA 143 HA -0.22 -0.01 0.39 -0.75 4.34 3.74 1bvcA1 ALA 143 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 1bvcA1 ALA 144 H -0.11 0.47 -0.25 -0.55 8.40 7.97 1bvcA1 ALA 144 HA -0.02 0.01 0.48 -0.75 4.34 4.06 1bvcA1 ALA 144 HB3 -0.03 0.03 0.13 -0.04 1.41 1.49 1bvcA1 LYS 145 H -0.09 0.48 -0.15 -0.55 8.42 8.10 1bvcA1 LYS 145 HA 0.01 0.01 0.36 -0.75 4.32 3.95 1bvcA1 LYS 145 HB2 -0.07 0.10 0.20 -0.04 1.87 2.06 1bvcA1 LYS 145 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 1bvcA1 LYS 145 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 1bvcA1 LYS 145 HG3 -0.06 0.20 0.09 -0.04 1.46 1.65 1bvcA1 LYS 145 HD2 -0.08 -0.01 -0.13 -0.04 1.69 1.43 1bvcA1 LYS 145 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.56 1bvcA1 LYS 145 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1bvcA1 LYS 145 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1bvcA1 TYR 146 H 0.03 0.64 -0.01 -0.55 8.29 8.40 1bvcA1 TYR 146 HA 0.09 -0.03 0.38 -0.75 4.56 4.24 1bvcA1 TYR 146 HB2 0.02 0.12 0.20 -0.04 3.06 3.35 1bvcA1 TYR 146 HB3 0.09 0.18 0.02 -0.04 2.98 3.24 1bvcA1 TYR 146 HD2 0.05 0.00 -0.02 -0.04 7.15 7.15 1bvcA1 TYR 146 HE2 0.10 -0.07 -0.09 -0.04 6.85 6.76 1bvcA1 LYS 147 H 0.10 0.55 -0.18 -0.55 8.42 8.34 1bvcA1 LYS 147 HA 0.04 0.04 0.26 -0.75 4.32 3.91 1bvcA1 LYS 147 HB2 0.02 0.09 0.17 -0.04 1.87 2.12 1bvcA1 LYS 147 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 1bvcA1 LYS 147 HG2 0.04 0.23 0.10 -0.04 1.46 1.79 1bvcA1 LYS 147 HG3 0.00 -0.09 0.01 -0.04 1.46 1.35 1bvcA1 LYS 147 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 1bvcA1 LYS 147 HD3 -0.00 0.20 -0.10 -0.04 1.68 1.74 1bvcA1 LYS 147 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1bvcA1 LYS 147 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 1bvcA1 GLU 148 H 0.04 0.47 -0.16 -0.55 8.60 8.41 1bvcA1 GLU 148 HA 0.02 -0.01 0.40 -0.75 4.29 3.94 1bvcA1 GLU 148 HB2 0.03 0.16 0.20 -0.04 2.09 2.44 1bvcA1 GLU 148 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.89 1bvcA1 GLU 148 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1bvcA1 GLU 148 HG3 0.01 0.19 0.08 -0.04 2.34 2.57 1bvcA1 LEU 149 H 0.07 0.53 -0.17 -0.55 8.37 8.26 1bvcA1 LEU 149 HA 0.03 0.04 0.55 -0.75 4.35 4.21 1bvcA1 LEU 149 HB2 0.10 0.06 0.14 -0.04 1.64 1.91 1bvcA1 LEU 149 HB3 0.04 -0.06 0.09 -0.04 1.64 1.66 1bvcA1 LEU 149 HG 0.05 0.07 -0.01 -0.04 1.64 1.71 1bvcA1 LEU 149 HD13 0.07 -0.03 -0.13 -0.04 0.93 0.80 1bvcA1 LEU 149 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1bvcA1 GLY 150 H 0.05 0.33 -0.50 -0.55 8.43 7.77 1bvcA1 GLY 150 HA2 0.02 0.05 0.24 -0.51 4.01 3.80 1bvcA1 GLY 150 HA3 0.02 0.04 0.51 -0.51 4.01 4.07 1bvcA1 TYR 151 H 0.12 0.44 -0.11 -0.55 8.29 8.20 1bvcA1 TYR 151 HA -0.10 0.07 0.56 -0.75 4.56 4.34 1bvcA1 TYR 151 HB2 -0.16 0.11 0.03 -0.04 3.06 3.00 1bvcA1 TYR 151 HB3 -0.21 -0.04 0.14 -0.04 2.98 2.83 1bvcA1 TYR 151 HD2 -0.93 0.04 -0.00 -0.04 7.15 6.22 1bvcA1 TYR 151 HE2 -0.45 0.14 -0.15 -0.04 6.85 6.34 1bvcA1 GLN 152 H -0.28 0.18 0.13 -0.55 8.47 7.94 1bvcA1 GLN 152 HA -0.21 0.20 0.61 -0.75 4.36 4.21 1bvcA1 GLN 152 HB2 -0.17 -0.02 0.06 -0.04 2.15 1.98 1bvcA1 GLN 152 HB3 -0.14 -0.04 0.15 -0.04 2.02 1.95 1bvcA1 GLN 152 HG2 -0.08 0.19 -0.07 -0.04 2.40 2.39 1bvcA1 GLN 152 HG3 -0.07 -0.03 -0.00 -0.04 2.39 2.25 1bvcA1 GLN 152 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 1bvcA1 GLN 152 HE22 -0.03 0.13 -0.17 -0.04 7.69 7.58 1bvcA1 GLY 153 H -1.90 0.11 -0.44 -0.55 8.43 5.65 1bvcA1 GLY 153 HA2 -0.41 0.12 -0.02 -0.51 4.01 3.19 1bvcA1 GLY 153 HA3 -0.92 0.10 0.05 -0.51 4.01 2.73