============================================================================= 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. HIS 4 0.900 -14.059 -3.874 0.611 -99.200 -91.000 HIS 21 0.900 9.919 9.909 2.737 -99.200 -91.000 HIS 23 0.900 11.942 6.699 -3.804 -99.200 -91.000 TRP 24 1.040 3.363 10.728 -7.899 -99.200 -91.000 TRP6 24 1.020 2.170 8.697 -7.757 -99.200 -91.000 HIS 32 0.900 8.544 -6.114 -20.800 -99.200 -91.000 PHE 34 1.000 0.569 -1.772 -14.746 -99.200 -91.000 PHE 40 1.000 6.203 -8.671 -2.202 -99.200 -91.000 PHE 41 1.000 2.752 -6.244 -10.650 -99.200 -91.000 TRP 50 1.040 4.080 -4.017 -6.478 -99.200 -91.000 TRP6 50 1.020 3.155 -4.678 -4.413 -99.200 -91.000 TRP 53 1.040 2.860 3.557 -12.833 -99.200 -91.000 TRP6 53 1.020 1.721 5.536 -13.427 -99.200 -91.000 HIS 60 0.900 -6.952 4.138 -5.847 -99.200 -91.000 PHE 73 1.000 -0.752 -7.075 -0.163 -99.200 -91.000 TYR 78 0.840 10.213 -9.020 -0.146 -99.200 -91.000 TYR 79 0.840 7.915 -3.384 0.435 -99.200 -91.000 HIS 87 0.900 16.479 7.081 1.152 -99.200 -91.000 PHE 104 1.000 -4.228 -5.095 1.782 -99.200 -91.000 HIS 112 0.900 -8.605 -18.561 7.186 -99.200 -91.000 HIS 113 0.900 -5.692 -16.312 -0.820 -99.200 -91.000 HIS 114 0.900 -0.051 -17.242 4.824 -99.200 -91.000 HIS 115 0.900 -4.731 -24.453 5.220 -99.200 -91.000 HIS 116 0.900 -3.455 -23.030 11.494 -99.200 -91.000 HIS 117 0.900 -5.041 -15.546 12.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgkA19 MET 1 HA -0.02 -0.00 0.22 -0.75 4.52 3.96 2hgkA19 MET 1 HB2 -0.01 -0.13 0.11 -0.04 2.15 2.08 2hgkA19 MET 1 HB3 -0.02 0.02 -0.02 -0.04 2.03 1.98 2hgkA19 MET 1 HG2 -0.01 0.02 0.04 -0.04 2.63 2.63 2hgkA19 MET 1 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.55 2hgkA19 MET 1 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.07 2hgkA19 THR 2 H -0.03 0.09 0.12 -0.55 8.28 7.92 2hgkA19 THR 2 HA -0.07 0.26 0.80 -0.75 4.39 4.62 2hgkA19 THR 2 HB -0.16 -0.08 0.22 -0.04 4.32 4.26 2hgkA19 THR 2 HG23 -0.01 0.04 0.01 -0.04 1.22 1.22 2hgkA19 THR 3 H -0.22 0.24 0.18 -0.55 8.28 7.94 2hgkA19 THR 3 HA -0.13 0.13 0.51 -0.75 4.39 4.14 2hgkA19 THR 3 HB -0.38 0.04 0.11 -0.04 4.32 4.04 2hgkA19 THR 3 HG23 -0.16 -0.01 0.05 -0.04 1.22 1.06 2hgkA19 HIS 4 H -0.40 0.11 -0.12 -0.55 8.41 7.46 2hgkA19 HIS 4 HA -0.13 0.10 0.35 -0.75 4.63 4.20 2hgkA19 HIS 4 HB2 -0.06 -0.03 0.06 -0.04 3.26 3.19 2hgkA19 HIS 4 HB3 -0.08 0.10 0.10 -0.04 3.20 3.27 2hgkA19 HIS 4 HD2 -0.10 -0.04 -0.02 -0.04 6.97 6.76 2hgkA19 HIS 4 HE1 -0.03 0.07 -0.08 -0.04 7.75 7.67 2hgkA19 ASP 5 H -0.02 0.08 -0.42 -0.55 8.40 7.49 2hgkA19 ASP 5 HA -0.03 0.08 0.48 -0.75 4.63 4.40 2hgkA19 ASP 5 HB2 -0.04 0.28 0.11 -0.04 2.71 3.02 2hgkA19 ASP 5 HB3 -0.03 0.01 0.01 -0.04 2.70 2.64 2hgkA19 ARG 6 H -0.07 0.37 -0.20 -0.55 8.46 8.00 2hgkA19 ARG 6 HA -0.06 0.03 0.36 -0.75 4.34 3.92 2hgkA19 ARG 6 HB2 -0.09 0.10 0.19 -0.04 1.90 2.07 2hgkA19 ARG 6 HB3 -0.06 -0.04 0.04 -0.04 1.80 1.71 2hgkA19 ARG 6 HG2 -0.04 -0.03 -0.01 -0.04 1.67 1.54 2hgkA19 ARG 6 HG3 -0.06 0.18 0.01 -0.04 1.67 1.76 2hgkA19 ARG 6 HD2 -0.07 -0.04 -0.07 -0.04 3.22 3.00 2hgkA19 ARG 6 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 2hgkA19 VAL 7 H -0.11 0.63 -0.13 -0.55 8.24 8.08 2hgkA19 VAL 7 HA -0.14 0.02 0.50 -0.75 4.13 3.76 2hgkA19 VAL 7 HB -0.16 0.12 0.09 -0.04 2.12 2.12 2hgkA19 VAL 7 HG13 -0.30 -0.02 -0.06 -0.04 0.97 0.55 2hgkA19 VAL 7 HG23 -0.30 0.09 -0.01 -0.04 0.95 0.69 2hgkA19 ARG 8 H -0.11 0.44 -0.31 -0.55 8.46 7.92 2hgkA19 ARG 8 HA -0.28 0.01 0.40 -0.75 4.34 3.71 2hgkA19 ARG 8 HB2 -0.16 0.11 0.16 -0.04 1.90 1.96 2hgkA19 ARG 8 HB3 -0.10 0.16 0.19 -0.04 1.80 2.00 2hgkA19 ARG 8 HG2 -0.14 -0.06 -0.12 -0.04 1.67 1.31 2hgkA19 ARG 8 HG3 -0.50 -0.03 0.05 -0.04 1.67 1.15 2hgkA19 ARG 8 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.17 2hgkA19 ARG 8 HD3 -0.06 0.03 0.00 -0.04 3.22 3.15 2hgkA19 LEU 9 H -0.08 0.59 -0.13 -0.55 8.37 8.21 2hgkA19 LEU 9 HA -0.04 0.02 0.49 -0.75 4.35 4.07 2hgkA19 LEU 9 HB2 -0.05 0.13 0.14 -0.04 1.64 1.83 2hgkA19 LEU 9 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.54 2hgkA19 LEU 9 HG -0.05 0.30 0.06 -0.04 1.64 1.92 2hgkA19 LEU 9 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2hgkA19 LEU 9 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2hgkA19 GLN 10 H -0.06 0.62 -0.17 -0.55 8.47 8.31 2hgkA19 GLN 10 HA -0.02 -0.01 0.44 -0.75 4.36 4.02 2hgkA19 GLN 10 HB2 -0.04 0.06 0.12 -0.04 2.15 2.26 2hgkA19 GLN 10 HB3 -0.06 0.18 0.24 -0.04 2.02 2.34 2hgkA19 GLN 10 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.36 2hgkA19 GLN 10 HG3 0.02 -0.05 -0.22 -0.04 2.39 2.10 2hgkA19 GLN 10 HE21 0.01 -0.13 0.13 -0.04 6.97 6.94 2hgkA19 GLN 10 HE22 0.02 0.00 0.03 -0.04 7.69 7.71 2hgkA19 LEU 11 H -0.07 0.62 -0.26 -0.55 8.37 8.11 2hgkA19 LEU 11 HA -0.01 -0.02 0.44 -0.75 4.35 4.00 2hgkA19 LEU 11 HB2 -0.13 0.25 0.19 -0.04 1.64 1.92 2hgkA19 LEU 11 HB3 0.00 -0.12 0.04 -0.04 1.64 1.53 2hgkA19 LEU 11 HG -0.12 0.43 0.06 -0.04 1.64 1.97 2hgkA19 LEU 11 HD13 -0.27 0.02 -0.05 -0.04 0.93 0.60 2hgkA19 LEU 11 HD23 -0.01 -0.05 -0.03 -0.04 0.89 0.76 2hgkA19 GLN 12 H -0.03 0.52 -0.14 -0.55 8.47 8.27 2hgkA19 GLN 12 HA -0.04 -0.01 0.43 -0.75 4.36 3.99 2hgkA19 GLN 12 HB2 -0.03 0.15 0.17 -0.04 2.15 2.41 2hgkA19 GLN 12 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.93 2hgkA19 GLN 12 HG2 0.03 -0.06 0.03 -0.04 2.40 2.37 2hgkA19 GLN 12 HG3 0.04 0.18 0.09 -0.04 2.39 2.65 2hgkA19 GLN 12 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.96 2hgkA19 GLN 12 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 2hgkA19 ALA 13 H -0.03 0.59 -0.22 -0.55 8.40 8.19 2hgkA19 ALA 13 HA -0.03 0.03 0.50 -0.75 4.34 4.08 2hgkA19 ALA 13 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 2hgkA19 LEU 14 H -0.01 0.75 -0.06 -0.55 8.37 8.50 2hgkA19 LEU 14 HA 0.01 0.00 0.47 -0.75 4.35 4.08 2hgkA19 LEU 14 HB2 0.02 0.05 0.10 -0.04 1.64 1.77 2hgkA19 LEU 14 HB3 0.01 0.13 0.16 -0.04 1.64 1.90 2hgkA19 LEU 14 HG 0.02 -0.04 -0.20 -0.04 1.64 1.37 2hgkA19 LEU 14 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2hgkA19 LEU 14 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 2hgkA19 GLU 15 H -0.04 0.72 -0.13 -0.55 8.60 8.61 2hgkA19 GLU 15 HA -0.08 -0.05 0.42 -0.75 4.29 3.83 2hgkA19 GLU 15 HB2 -0.11 0.07 0.12 -0.04 2.09 2.13 2hgkA19 GLU 15 HB3 -0.18 0.16 0.19 -0.04 1.99 2.12 2hgkA19 GLU 15 HG2 -0.84 -0.01 -0.16 -0.04 2.34 1.29 2hgkA19 GLU 15 HG3 -0.80 -0.09 0.03 -0.04 2.34 1.45 2hgkA19 ALA 16 H -0.11 0.69 -0.17 -0.55 8.40 8.27 2hgkA19 ALA 16 HA -0.16 0.01 0.44 -0.75 4.34 3.87 2hgkA19 ALA 16 HB3 -0.07 0.04 0.13 -0.04 1.41 1.46 2hgkA19 LEU 17 H -0.02 0.58 -0.21 -0.55 8.37 8.18 2hgkA19 LEU 17 HA 0.04 0.02 0.41 -0.75 4.35 4.06 2hgkA19 LEU 17 HB2 0.03 0.10 0.14 -0.04 1.64 1.87 2hgkA19 LEU 17 HB3 0.05 0.10 0.21 -0.04 1.64 1.95 2hgkA19 LEU 17 HG 0.17 -0.04 0.00 -0.04 1.64 1.73 2hgkA19 LEU 17 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 2hgkA19 LEU 17 HD23 0.10 -0.02 -0.26 -0.04 0.89 0.68 2hgkA19 LEU 18 H 0.05 0.76 -0.08 -0.55 8.37 8.55 2hgkA19 LEU 18 HA 0.18 0.03 0.42 -0.75 4.35 4.23 2hgkA19 LEU 18 HB2 0.16 0.12 0.11 -0.04 1.64 1.98 2hgkA19 LEU 18 HB3 0.21 -0.08 -0.02 -0.04 1.64 1.71 2hgkA19 LEU 18 HG 0.05 0.26 0.06 -0.04 1.64 1.97 2hgkA19 LEU 18 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.85 2hgkA19 LEU 18 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2hgkA19 ARG 19 H 0.01 0.55 -0.30 -0.55 8.46 8.17 2hgkA19 ARG 19 HA 0.18 -0.11 0.51 -0.75 4.34 4.18 2hgkA19 ARG 19 HB2 -0.29 0.06 0.13 -0.04 1.90 1.76 2hgkA19 ARG 19 HB3 -0.11 0.15 0.17 -0.04 1.80 1.97 2hgkA19 ARG 19 HG2 -0.02 0.02 -0.05 -0.04 1.67 1.57 2hgkA19 ARG 19 HG3 0.04 -0.04 0.07 -0.04 1.67 1.69 2hgkA19 ARG 19 HD2 -0.47 -0.02 -0.03 -0.04 3.22 2.66 2hgkA19 ARG 19 HD3 -0.17 0.01 -0.01 -0.04 3.22 3.00 2hgkA19 GLU 20 H 0.01 0.53 -0.20 -0.55 8.60 8.39 2hgkA19 GLU 20 HA -0.06 0.01 0.47 -0.75 4.29 3.96 2hgkA19 GLU 20 HB2 -0.20 0.24 0.21 -0.04 2.09 2.30 2hgkA19 GLU 20 HB3 -0.25 -0.08 0.05 -0.04 1.99 1.67 2hgkA19 GLU 20 HG2 -0.07 -0.07 0.05 -0.04 2.34 2.22 2hgkA19 GLU 20 HG3 -0.05 0.37 0.08 -0.04 2.34 2.70 2hgkA19 HIS 21 H 0.13 0.33 -0.32 -0.55 8.41 8.00 2hgkA19 HIS 21 HA 0.11 0.12 0.56 -0.75 4.63 4.66 2hgkA19 HIS 21 HB2 0.16 0.00 0.09 -0.04 3.26 3.48 2hgkA19 HIS 21 HB3 0.23 -0.01 0.15 -0.04 3.20 3.52 2hgkA19 HIS 21 HD2 0.04 0.30 -0.01 -0.04 6.97 7.26 2hgkA19 HIS 21 HE1 0.04 -0.10 0.03 -0.04 7.75 7.69 2hgkA19 GLN 22 H 0.12 0.30 -0.86 -0.55 8.47 7.48 2hgkA19 GLN 22 HA 0.12 0.07 0.32 -0.75 4.36 4.12 2hgkA19 GLN 22 HB2 0.05 0.11 -0.21 -0.04 2.15 2.06 2hgkA19 GLN 22 HB3 0.03 -0.05 0.17 -0.04 2.02 2.13 2hgkA19 GLN 22 HG2 0.05 0.02 0.04 -0.04 2.40 2.47 2hgkA19 GLN 22 HG3 0.05 0.13 -0.16 -0.04 2.39 2.37 2hgkA19 GLN 22 HE21 0.02 0.02 0.02 -0.04 6.97 7.00 2hgkA19 GLN 22 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 2hgkA19 HIS 23 H 0.30 0.44 -0.21 -0.55 8.41 8.39 2hgkA19 HIS 23 HA 0.05 0.19 0.76 -0.75 4.63 4.87 2hgkA19 HIS 23 HB2 0.12 0.04 0.02 -0.04 3.26 3.41 2hgkA19 HIS 23 HB3 0.08 -0.10 -0.00 -0.04 3.20 3.13 2hgkA19 HIS 23 HD2 0.06 0.17 -0.07 -0.04 6.97 7.09 2hgkA19 HIS 23 HE1 -0.09 -0.05 -0.02 -0.04 7.75 7.55 2hgkA19 TRP 24 H 0.35 0.08 -0.18 -0.55 7.97 7.67 2hgkA19 TRP 24 HA 0.05 -0.02 0.37 -0.75 4.62 4.26 2hgkA19 TRP 24 HB2 0.06 -0.03 -0.04 -0.04 3.23 3.19 2hgkA19 TRP 24 HB3 0.03 0.04 0.06 -0.04 3.23 3.31 2hgkA19 TRP 24 HD1 0.02 -0.00 -0.18 -0.04 7.22 7.01 2hgkA19 TRP 24 HE1 0.06 -0.01 -0.11 -0.04 10.20 10.11 2hgkA19 TRP 24 HE3 0.09 -0.02 -0.02 -0.04 7.59 7.60 2hgkA19 TRP 24 HZ2 0.19 0.01 -0.01 -0.04 7.44 7.59 2hgkA19 TRP 24 HZ3 0.15 -0.21 0.07 -0.04 7.13 7.10 2hgkA19 TRP 24 HH2 0.21 -0.04 0.03 -0.04 7.19 7.35 2hgkA19 ARG 25 H -0.71 0.13 0.20 -0.55 8.46 7.52 2hgkA19 ARG 25 HA -0.28 0.19 0.85 -0.75 4.34 4.35 2hgkA19 ARG 25 HB2 -0.50 -0.06 0.06 -0.04 1.90 1.35 2hgkA19 ARG 25 HB3 -0.37 0.01 -0.12 -0.04 1.80 1.28 2hgkA19 ARG 25 HG2 -0.17 0.03 -0.11 -0.04 1.67 1.39 2hgkA19 ARG 25 HG3 -0.16 0.23 -0.24 -0.04 1.67 1.46 2hgkA19 ARG 25 HD2 -0.20 -0.04 -0.01 -0.04 3.22 2.93 2hgkA19 ARG 25 HD3 -0.20 -0.03 -0.04 -0.04 3.22 2.90 2hgkA19 ASN 26 H -0.27 0.20 0.04 -0.55 8.53 7.96 2hgkA19 ASN 26 HA -0.40 0.11 0.82 -0.75 4.76 4.53 2hgkA19 ASN 26 HB2 -0.07 -0.01 0.11 -0.04 2.88 2.87 2hgkA19 ASN 26 HB3 -0.12 -0.01 0.23 -0.04 2.79 2.85 2hgkA19 ASN 26 HD21 -0.08 -0.03 0.02 -0.04 7.03 6.90 2hgkA19 ASN 26 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2hgkA19 ASP 27 H -1.10 0.28 -0.01 -0.55 8.40 7.02 2hgkA19 ASP 27 HA -0.42 0.17 0.63 -0.75 4.63 4.26 2hgkA19 ASP 27 HB2 -1.07 0.02 -0.06 -0.04 2.71 1.56 2hgkA19 ASP 27 HB3 -1.88 0.02 -0.04 -0.04 2.70 0.77 2hgkA19 GLU 28 H -0.20 0.18 0.13 -0.55 8.60 8.16 2hgkA19 GLU 28 HA 0.35 0.25 0.84 -0.75 4.29 4.97 2hgkA19 GLU 28 HB2 0.13 0.05 -0.04 -0.04 2.09 2.19 2hgkA19 GLU 28 HB3 0.05 0.06 -0.12 -0.04 1.99 1.94 2hgkA19 GLU 28 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.29 2hgkA19 GLU 28 HG3 0.09 -0.05 -0.07 -0.04 2.34 2.26 2hgkA19 PRO 29 HA 0.71 0.05 0.46 -0.51 4.44 5.16 2hgkA19 PRO 29 HB2 0.15 0.02 0.09 -0.04 2.28 2.50 2hgkA19 PRO 29 HB3 0.07 0.06 0.09 -0.04 2.02 2.19 2hgkA19 PRO 29 HG2 0.13 0.02 0.14 -0.04 2.03 2.28 2hgkA19 PRO 29 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 2hgkA19 PRO 29 HD2 0.28 0.10 0.18 -0.04 3.68 4.19 2hgkA19 PRO 29 HD3 0.61 0.17 0.12 -0.04 3.65 4.51 2hgkA19 GLN 30 H 0.34 0.24 0.31 -0.55 8.47 8.81 2hgkA19 GLN 30 HA 0.19 0.23 0.72 -0.75 4.36 4.75 2hgkA19 GLN 30 HB2 0.15 -0.02 0.06 -0.04 2.15 2.29 2hgkA19 GLN 30 HB3 0.15 -0.07 0.05 -0.04 2.02 2.10 2hgkA19 GLN 30 HG2 0.11 0.02 -0.07 -0.04 2.40 2.41 2hgkA19 GLN 30 HG3 0.15 0.26 -0.03 -0.04 2.39 2.72 2hgkA19 GLN 30 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2hgkA19 GLN 30 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 2hgkA19 PRO 31 HA 0.23 0.13 0.42 -0.51 4.44 4.71 2hgkA19 PRO 31 HB2 0.12 0.05 -0.01 -0.04 2.28 2.41 2hgkA19 PRO 31 HB3 0.11 0.08 0.11 -0.04 2.02 2.28 2hgkA19 PRO 31 HG2 0.12 0.01 0.08 -0.04 2.03 2.20 2hgkA19 PRO 31 HG3 0.09 0.09 0.08 -0.04 2.03 2.26 2hgkA19 PRO 31 HD2 0.13 0.09 0.25 -0.04 3.68 4.11 2hgkA19 PRO 31 HD3 0.13 0.26 0.21 -0.04 3.65 4.20 2hgkA19 HIS 32 H 0.21 0.15 -0.33 -0.55 8.41 7.89 2hgkA19 HIS 32 HA 0.07 0.16 0.64 -0.75 4.63 4.75 2hgkA19 HIS 32 HB2 0.05 -0.00 0.03 -0.04 3.26 3.30 2hgkA19 HIS 32 HB3 0.05 0.04 0.03 -0.04 3.20 3.27 2hgkA19 HIS 32 HD2 0.02 0.04 0.08 -0.04 6.97 7.07 2hgkA19 HIS 32 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2hgkA19 GLN 33 H 0.14 0.34 -0.59 -0.55 8.47 7.81 2hgkA19 GLN 33 HA -0.00 0.22 0.90 -0.75 4.36 4.72 2hgkA19 GLN 33 HB2 -0.26 0.16 0.17 -0.04 2.15 2.17 2hgkA19 GLN 33 HB3 -0.26 0.01 0.05 -0.04 2.02 1.78 2hgkA19 GLN 33 HG2 0.04 0.08 0.02 -0.04 2.40 2.50 2hgkA19 GLN 33 HG3 0.10 -0.14 -0.09 -0.04 2.39 2.22 2hgkA19 GLN 33 HE21 0.02 0.01 0.05 -0.04 6.97 7.00 2hgkA19 GLN 33 HE22 0.01 0.02 0.10 -0.04 7.69 7.78 2hgkA19 PHE 34 H 0.23 0.19 -0.00 -0.55 8.34 8.20 2hgkA19 PHE 34 HA 0.51 0.20 0.57 -0.75 4.62 5.15 2hgkA19 PHE 34 HB2 0.11 0.02 0.05 -0.04 3.15 3.29 2hgkA19 PHE 34 HB3 0.20 0.03 0.12 -0.04 3.06 3.36 2hgkA19 PHE 34 HD2 0.17 0.09 -0.05 -0.04 7.28 7.44 2hgkA19 PHE 34 HE2 -0.05 -0.07 -0.00 -0.04 7.38 7.21 2hgkA19 PHE 34 HZ -0.43 0.08 -0.02 -0.04 7.32 6.91 2hgkA19 ASN 35 H 0.04 0.05 -0.35 -0.55 8.53 7.73 2hgkA19 ASN 35 HA 0.01 0.16 0.57 -0.75 4.76 4.74 2hgkA19 ASN 35 HB2 -0.04 -0.03 0.08 -0.04 2.88 2.86 2hgkA19 ASN 35 HB3 0.01 0.22 0.14 -0.04 2.79 3.12 2hgkA19 ASN 35 HD21 -0.12 -0.02 -0.15 -0.04 7.03 6.70 2hgkA19 ASN 35 HD22 -0.34 0.01 -0.15 -0.04 7.74 7.23 2hgkA19 SER 36 H -0.15 0.12 -0.41 -0.55 8.46 7.49 2hgkA19 SER 36 HA -0.21 0.06 0.62 -0.75 4.49 4.20 2hgkA19 SER 36 HB2 -0.14 0.05 0.05 -0.04 3.95 3.87 2hgkA19 SER 36 HB3 -0.32 0.19 0.17 -0.04 3.93 3.94 2hgkA19 THR 37 H -0.21 0.20 0.14 -0.55 8.28 7.86 2hgkA19 THR 37 HA -0.32 0.25 0.60 -0.75 4.39 4.17 2hgkA19 THR 37 HB -0.11 0.09 -0.00 -0.04 4.32 4.26 2hgkA19 THR 37 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.08 2hgkA19 GLN 38 H -0.33 -0.05 -0.52 -0.55 8.47 7.02 2hgkA19 GLN 38 HA -0.13 0.26 0.66 -0.75 4.36 4.39 2hgkA19 GLN 38 HB2 -0.13 0.04 0.02 -0.04 2.15 2.05 2hgkA19 GLN 38 HB3 -0.12 -0.33 -0.00 -0.04 2.02 1.53 2hgkA19 GLN 38 HG2 -0.07 -0.05 0.01 -0.04 2.40 2.25 2hgkA19 GLN 38 HG3 -0.08 0.12 0.04 -0.04 2.39 2.43 2hgkA19 GLN 38 HE21 -0.07 -0.06 -0.11 -0.04 6.97 6.69 2hgkA19 GLN 38 HE22 -0.04 0.17 -0.23 -0.04 7.69 7.55 2hgkA19 PRO 39 HA -0.17 0.14 0.21 -0.51 4.44 4.11 2hgkA19 PRO 39 HB2 -0.73 -0.01 -0.02 -0.04 2.28 1.49 2hgkA19 PRO 39 HB3 -0.42 0.06 0.07 -0.04 2.02 1.69 2hgkA19 PRO 39 HG2 -0.15 0.05 0.07 -0.04 2.03 1.97 2hgkA19 PRO 39 HG3 -0.15 0.11 0.09 -0.04 2.03 2.05 2hgkA19 PRO 39 HD2 -0.10 0.05 0.16 -0.04 3.68 3.75 2hgkA19 PRO 39 HD3 -0.11 0.22 0.27 -0.04 3.65 3.98 2hgkA19 PHE 40 H -0.20 0.00 -0.47 -0.55 8.34 7.12 2hgkA19 PHE 40 HA -2.16 0.26 0.82 -0.75 4.62 2.78 2hgkA19 PHE 40 HB2 -0.38 -0.03 -0.06 -0.04 3.15 2.64 2hgkA19 PHE 40 HB3 -0.49 -0.02 0.06 -0.04 3.06 2.57 2hgkA19 PHE 40 HD2 -0.47 -0.03 -0.06 -0.04 7.28 6.67 2hgkA19 PHE 40 HE2 -0.42 -0.01 -0.02 -0.04 7.38 6.88 2hgkA19 PHE 40 HZ -0.43 0.05 -0.00 -0.04 7.32 6.90 2hgkA19 PHE 41 H -0.02 0.63 -0.32 -0.55 8.34 8.07 2hgkA19 PHE 41 HA -0.05 -0.01 0.27 -0.75 4.62 4.08 2hgkA19 PHE 41 HB2 0.20 0.09 -0.24 -0.04 3.15 3.17 2hgkA19 PHE 41 HB3 0.11 -0.07 0.26 -0.04 3.06 3.32 2hgkA19 PHE 41 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.20 2hgkA19 PHE 41 HE2 0.27 -0.07 -0.02 -0.04 7.38 7.52 2hgkA19 PHE 41 HZ 0.26 -0.03 -0.03 -0.04 7.32 7.48 2hgkA19 MET 42 H -0.02 -0.02 -0.36 -0.55 8.47 7.53 2hgkA19 MET 42 HA 0.07 0.46 0.22 -0.75 4.52 4.52 2hgkA19 MET 42 HB2 -0.02 -0.08 -0.03 -0.04 2.15 1.98 2hgkA19 MET 42 HB3 0.01 0.07 0.12 -0.04 2.03 2.19 2hgkA19 MET 42 HG2 0.04 0.07 -0.13 -0.04 2.63 2.57 2hgkA19 MET 42 HG3 0.02 -0.19 -0.23 -0.04 2.56 2.12 2hgkA19 MET 42 HE3 -0.16 -0.02 -0.04 -0.04 2.10 1.84 2hgkA19 ASP 43 H -0.01 -0.12 -0.82 -0.55 8.40 6.90 2hgkA19 ASP 43 HA -0.01 0.20 0.80 -0.75 4.63 4.86 2hgkA19 ASP 43 HB2 -0.08 -0.09 0.05 -0.04 2.71 2.54 2hgkA19 ASP 43 HB3 -0.05 0.07 -0.01 -0.04 2.70 2.67 2hgkA19 THR 44 H 0.04 0.07 0.06 -0.55 8.28 7.90 2hgkA19 THR 44 HA 0.04 0.17 0.68 -0.75 4.39 4.52 2hgkA19 THR 44 HB 0.04 0.01 0.17 -0.04 4.32 4.50 2hgkA19 THR 44 HG23 -0.12 -0.06 -0.11 -0.04 1.22 0.89 2hgkA19 MET 45 H 0.13 0.48 0.27 -0.55 8.47 8.80 2hgkA19 MET 45 HA 0.10 0.19 0.94 -0.75 4.52 5.00 2hgkA19 MET 45 HB2 0.28 0.09 0.03 -0.04 2.15 2.51 2hgkA19 MET 45 HB3 0.20 -0.11 0.07 -0.04 2.03 2.14 2hgkA19 MET 45 HG2 0.10 0.06 -0.08 -0.04 2.63 2.68 2hgkA19 MET 45 HG3 0.16 -0.04 -0.18 -0.04 2.56 2.47 2hgkA19 MET 45 HE3 0.14 0.01 -0.08 -0.04 2.10 2.13 2hgkA19 GLU 46 H 0.13 0.09 0.12 -0.55 8.60 8.39 2hgkA19 GLU 46 HA 0.09 0.27 0.64 -0.75 4.29 4.53 2hgkA19 GLU 46 HB2 0.10 -0.11 0.08 -0.04 2.09 2.11 2hgkA19 GLU 46 HB3 0.07 0.07 -0.02 -0.04 1.99 2.08 2hgkA19 GLU 46 HG2 0.05 0.08 -0.06 -0.04 2.34 2.37 2hgkA19 GLU 46 HG3 0.06 -0.02 -0.06 -0.04 2.34 2.29 2hgkA19 PRO 47 HA 0.24 0.08 0.35 -0.51 4.44 4.60 2hgkA19 PRO 47 HB2 -0.02 0.04 0.24 -0.04 2.28 2.50 2hgkA19 PRO 47 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 2hgkA19 PRO 47 HG2 0.01 0.08 0.10 -0.04 2.03 2.17 2hgkA19 PRO 47 HG3 0.04 0.04 0.08 -0.04 2.03 2.16 2hgkA19 PRO 47 HD2 0.05 0.11 0.12 -0.04 3.68 3.93 2hgkA19 PRO 47 HD3 0.06 0.23 0.25 -0.04 3.65 4.15 2hgkA19 LEU 48 H 0.37 0.38 0.34 -0.55 8.37 8.91 2hgkA19 LEU 48 HA 0.12 0.05 0.37 -0.75 4.35 4.14 2hgkA19 LEU 48 HB2 0.07 0.26 0.23 -0.04 1.64 2.15 2hgkA19 LEU 48 HB3 0.06 -0.07 -0.18 -0.04 1.64 1.41 2hgkA19 LEU 48 HG -0.15 -0.01 -0.28 -0.04 1.64 1.15 2hgkA19 LEU 48 HD13 -0.22 -0.01 0.04 -0.04 0.93 0.69 2hgkA19 LEU 48 HD23 -0.17 0.02 -0.03 -0.04 0.89 0.66 2hgkA19 GLU 49 H 0.16 0.31 0.11 -0.55 8.60 8.63 2hgkA19 GLU 49 HA 0.08 0.12 0.49 -0.75 4.29 4.22 2hgkA19 GLU 49 HB2 0.13 0.01 0.11 -0.04 2.09 2.30 2hgkA19 GLU 49 HB3 0.11 0.07 0.17 -0.04 1.99 2.30 2hgkA19 GLU 49 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 2hgkA19 GLU 49 HG3 0.08 -0.06 0.02 -0.04 2.34 2.34 2hgkA19 TRP 50 H 0.43 -0.01 -0.33 -0.55 7.97 7.52 2hgkA19 TRP 50 HA 0.09 0.15 0.56 -0.75 4.62 4.67 2hgkA19 TRP 50 HB2 0.19 0.18 0.01 -0.04 3.23 3.56 2hgkA19 TRP 50 HB3 0.29 -0.10 0.02 -0.04 3.23 3.39 2hgkA19 TRP 50 HD1 -0.21 0.03 -0.10 -0.04 7.22 6.90 2hgkA19 TRP 50 HE1 -0.78 0.05 -0.17 -0.04 10.20 9.27 2hgkA19 TRP 50 HE3 0.49 -0.04 -0.13 -0.04 7.59 7.87 2hgkA19 TRP 50 HZ2 0.04 0.03 -0.02 -0.04 7.44 7.45 2hgkA19 TRP 50 HZ3 0.33 -0.07 -0.06 -0.04 7.13 7.29 2hgkA19 TRP 50 HH2 0.40 -0.04 -0.03 -0.04 7.19 7.49 2hgkA19 LEU 51 H 0.22 0.27 -0.27 -0.55 8.37 8.05 2hgkA19 LEU 51 HA -0.35 0.00 0.35 -0.75 4.35 3.60 2hgkA19 LEU 51 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 2hgkA19 LEU 51 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.55 2hgkA19 LEU 51 HG 0.11 0.09 0.11 -0.04 1.64 1.91 2hgkA19 LEU 51 HD13 -0.23 -0.00 0.02 -0.04 0.93 0.68 2hgkA19 LEU 51 HD23 0.23 -0.02 -0.02 -0.04 0.89 1.04 2hgkA19 GLN 52 H 0.08 0.19 -0.34 -0.55 8.47 7.85 2hgkA19 GLN 52 HA 0.23 0.08 0.70 -0.75 4.36 4.61 2hgkA19 GLN 52 HB2 0.66 -0.01 0.05 -0.04 2.15 2.82 2hgkA19 GLN 52 HB3 0.35 -0.01 -0.01 -0.04 2.02 2.32 2hgkA19 GLN 52 HG2 0.16 -0.08 0.09 -0.04 2.40 2.52 2hgkA19 GLN 52 HG3 0.15 0.09 -0.06 -0.04 2.39 2.54 2hgkA19 GLN 52 HE21 0.04 -0.03 0.03 -0.04 6.97 6.96 2hgkA19 GLN 52 HE22 0.10 0.73 -0.03 -0.04 7.69 8.44 2hgkA19 TRP 53 H 0.45 0.13 0.09 -0.55 7.97 8.09 2hgkA19 TRP 53 HA 0.02 0.03 0.37 -0.75 4.62 4.29 2hgkA19 TRP 53 HB2 -0.22 -0.04 -0.18 -0.04 3.23 2.75 2hgkA19 TRP 53 HB3 -0.10 0.22 0.09 -0.04 3.23 3.40 2hgkA19 TRP 53 HD1 -0.13 0.03 -0.11 -0.04 7.22 6.96 2hgkA19 TRP 53 HE1 0.02 -0.01 -0.23 -0.04 10.20 9.93 2hgkA19 TRP 53 HE3 -0.34 -0.03 0.06 -0.04 7.59 7.24 2hgkA19 TRP 53 HZ2 0.03 -0.13 -0.43 -0.04 7.44 6.87 2hgkA19 TRP 53 HZ3 -0.07 0.01 0.02 -0.04 7.13 7.05 2hgkA19 TRP 53 HH2 -0.02 0.10 -0.06 -0.04 7.19 7.16 2hgkA19 VAL 54 H -0.03 0.68 -0.56 -0.55 8.24 7.79 2hgkA19 VAL 54 HA -0.04 0.18 0.93 -0.75 4.13 4.45 2hgkA19 VAL 54 HB -0.51 0.14 0.18 -0.04 2.12 1.89 2hgkA19 VAL 54 HG13 -0.68 -0.01 -0.15 -0.04 0.97 0.09 2hgkA19 VAL 54 HG23 -0.15 0.01 -0.06 -0.04 0.95 0.71 2hgkA19 LEU 55 H -0.77 0.65 0.04 -0.55 8.37 7.75 2hgkA19 LEU 55 HA -0.52 0.02 0.23 -0.75 4.35 3.33 2hgkA19 LEU 55 HB2 -2.19 0.02 0.01 -0.04 1.64 -0.56 2hgkA19 LEU 55 HB3 -0.65 0.21 0.26 -0.04 1.64 1.41 2hgkA19 LEU 55 HG -0.23 -0.00 -0.25 -0.04 1.64 1.12 2hgkA19 LEU 55 HD13 -0.27 -0.01 -0.01 -0.04 0.93 0.60 2hgkA19 LEU 55 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 2hgkA19 ILE 56 H -0.16 0.38 -0.10 -0.55 8.25 7.81 2hgkA19 ILE 56 HA -0.01 0.02 0.35 -0.75 4.18 3.79 2hgkA19 ILE 56 HB 0.10 -0.09 0.09 -0.04 1.89 1.96 2hgkA19 ILE 56 HG12 0.02 -0.06 0.07 -0.04 1.49 1.48 2hgkA19 ILE 56 HG13 -0.02 0.34 0.14 -0.04 1.21 1.62 2hgkA19 ILE 56 HG23 0.16 -0.01 -0.16 -0.04 0.93 0.89 2hgkA19 ILE 56 HD13 0.08 -0.04 -0.03 -0.04 0.88 0.84 2hgkA19 PRO 57 HA -0.06 0.03 0.38 -0.51 4.44 4.28 2hgkA19 PRO 57 HB2 -0.19 0.13 -0.01 -0.04 2.28 2.17 2hgkA19 PRO 57 HB3 -0.22 -0.00 0.05 -0.04 2.02 1.81 2hgkA19 PRO 57 HG2 -0.30 0.43 -0.02 -0.04 2.03 2.10 2hgkA19 PRO 57 HG3 -0.11 -0.03 0.01 -0.04 2.03 1.86 2hgkA19 PRO 57 HD2 -0.09 0.15 -0.80 -0.04 3.68 2.90 2hgkA19 PRO 57 HD3 0.06 -0.06 -0.07 -0.04 3.65 3.54 2hgkA19 ARG 58 H -0.09 0.73 -0.25 -0.55 8.46 8.30 2hgkA19 ARG 58 HA -0.06 0.00 0.37 -0.75 4.34 3.91 2hgkA19 ARG 58 HB2 -0.04 0.04 0.04 -0.04 1.90 1.90 2hgkA19 ARG 58 HB3 -0.09 0.07 0.06 -0.04 1.80 1.80 2hgkA19 ARG 58 HG2 0.00 -0.04 -0.19 -0.04 1.67 1.40 2hgkA19 ARG 58 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 2hgkA19 ARG 58 HD2 0.20 0.02 -0.06 -0.04 3.22 3.33 2hgkA19 ARG 58 HD3 0.12 -0.01 -0.10 -0.04 3.22 3.19 2hgkA19 MET 59 H -0.05 0.71 -0.14 -0.55 8.47 8.44 2hgkA19 MET 59 HA -0.05 -0.01 0.56 -0.75 4.52 4.27 2hgkA19 MET 59 HB2 -0.05 0.17 0.14 -0.04 2.15 2.36 2hgkA19 MET 59 HB3 -0.06 -0.08 0.02 -0.04 2.03 1.86 2hgkA19 MET 59 HG2 -0.10 0.14 0.05 -0.04 2.63 2.68 2hgkA19 MET 59 HG3 0.04 -0.06 -0.02 -0.04 2.56 2.47 2hgkA19 MET 59 HE3 -0.54 -0.01 -0.03 -0.04 2.10 1.48 2hgkA19 HIS 60 H 0.09 0.48 -0.20 -0.55 8.41 8.22 2hgkA19 HIS 60 HA -0.05 -0.01 0.47 -0.75 4.63 4.29 2hgkA19 HIS 60 HB2 -0.07 0.21 0.25 -0.04 3.26 3.61 2hgkA19 HIS 60 HB3 -0.06 -0.04 -0.01 -0.04 3.20 3.05 2hgkA19 HIS 60 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.90 2hgkA19 HIS 60 HE1 -0.04 -0.06 -0.09 -0.04 7.75 7.53 2hgkA19 ASP 61 H 0.02 0.46 -0.28 -0.55 8.40 8.05 2hgkA19 ASP 61 HA -0.02 0.05 0.50 -0.75 4.63 4.40 2hgkA19 ASP 61 HB2 -0.05 0.00 0.10 -0.04 2.71 2.72 2hgkA19 ASP 61 HB3 -0.04 0.20 0.20 -0.04 2.70 3.02 2hgkA19 LEU 62 H -0.04 0.53 0.02 -0.55 8.37 8.34 2hgkA19 LEU 62 HA -0.06 0.03 0.34 -0.75 4.35 3.91 2hgkA19 LEU 62 HB2 -0.04 0.08 0.13 -0.04 1.64 1.77 2hgkA19 LEU 62 HB3 -0.05 0.03 0.20 -0.04 1.64 1.77 2hgkA19 LEU 62 HG -0.04 -0.03 0.01 -0.04 1.64 1.54 2hgkA19 LEU 62 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2hgkA19 LEU 62 HD23 -0.04 -0.02 -0.25 -0.04 0.89 0.53 2hgkA19 LEU 63 H -0.08 0.79 -0.14 -0.55 8.37 8.40 2hgkA19 LEU 63 HA -0.24 0.03 0.43 -0.75 4.35 3.82 2hgkA19 LEU 63 HB2 -0.11 0.11 0.10 -0.04 1.64 1.70 2hgkA19 LEU 63 HB3 -0.07 -0.08 0.05 -0.04 1.64 1.50 2hgkA19 LEU 63 HG -0.10 0.15 0.09 -0.04 1.64 1.74 2hgkA19 LEU 63 HD13 -0.17 0.02 -0.12 -0.04 0.93 0.62 2hgkA19 LEU 63 HD23 -0.04 -0.04 0.04 -0.04 0.89 0.80 2hgkA19 ASP 64 H -0.07 0.34 -0.43 -0.55 8.40 7.69 2hgkA19 ASP 64 HA -0.06 0.01 0.45 -0.75 4.63 4.27 2hgkA19 ASP 64 HB2 -0.02 0.09 0.19 -0.04 2.71 2.93 2hgkA19 ASP 64 HB3 -0.04 0.14 0.20 -0.04 2.70 2.96 2hgkA19 ASN 65 H -0.09 0.40 -0.28 -0.55 8.53 8.01 2hgkA19 ASN 65 HA -0.06 0.09 0.55 -0.75 4.76 4.59 2hgkA19 ASN 65 HB2 -0.07 0.06 0.09 -0.04 2.88 2.92 2hgkA19 ASN 65 HB3 -0.05 -0.05 0.15 -0.04 2.79 2.80 2hgkA19 ASN 65 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 2hgkA19 ASN 65 HD22 -0.04 -0.04 -0.05 -0.04 7.74 7.57 2hgkA19 LYS 66 H -0.20 0.28 -0.85 -0.55 8.42 7.09 2hgkA19 LYS 66 HA -0.59 0.03 0.28 -0.75 4.32 3.29 2hgkA19 LYS 66 HB2 -0.07 0.14 -0.17 -0.04 1.87 1.72 2hgkA19 LYS 66 HB3 -0.05 -0.08 0.17 -0.04 1.79 1.79 2hgkA19 LYS 66 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.36 2hgkA19 LYS 66 HG3 -0.07 0.13 -0.16 -0.04 1.46 1.33 2hgkA19 LYS 66 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 2hgkA19 LYS 66 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 2hgkA19 LYS 66 HE2 -0.01 0.06 0.01 -0.04 2.99 3.00 2hgkA19 LYS 66 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2hgkA19 GLN 67 H -0.22 0.30 -0.27 -0.55 8.47 7.73 2hgkA19 GLN 67 HA -0.05 0.15 0.53 -0.75 4.36 4.23 2hgkA19 GLN 67 HB2 -0.08 -0.02 0.03 -0.04 2.15 2.04 2hgkA19 GLN 67 HB3 -0.02 -0.02 -0.04 -0.04 2.02 1.90 2hgkA19 GLN 67 HG2 -0.07 0.06 -0.05 -0.04 2.40 2.30 2hgkA19 GLN 67 HG3 -0.04 -0.07 0.00 -0.04 2.39 2.24 2hgkA19 GLN 67 HE21 -0.05 0.26 -0.18 -0.04 6.97 6.95 2hgkA19 GLN 67 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.54 2hgkA19 PRO 68 HA 0.18 0.04 0.25 -0.51 4.44 4.39 2hgkA19 PRO 68 HB2 0.05 0.02 0.05 -0.04 2.28 2.36 2hgkA19 PRO 68 HB3 0.05 0.10 0.08 -0.04 2.02 2.21 2hgkA19 PRO 68 HG2 0.03 -0.05 0.10 -0.04 2.03 2.08 2hgkA19 PRO 68 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 2hgkA19 PRO 68 HD2 0.03 0.11 0.09 -0.04 3.68 3.87 2hgkA19 PRO 68 HD3 0.00 0.15 0.28 -0.04 3.65 4.04 2hgkA19 LEU 69 H 0.05 0.10 -1.27 -0.55 8.37 6.70 2hgkA19 LEU 69 HA 0.09 -0.02 0.20 -0.75 4.35 3.87 2hgkA19 LEU 69 HB2 0.13 0.43 0.10 -0.04 1.64 2.26 2hgkA19 LEU 69 HB3 0.39 -0.14 0.21 -0.04 1.64 2.06 2hgkA19 LEU 69 HG 0.08 0.01 -0.26 -0.04 1.64 1.43 2hgkA19 LEU 69 HD13 -0.28 -0.00 -0.02 -0.04 0.93 0.58 2hgkA19 LEU 69 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2hgkA19 PRO 70 HA -0.12 0.12 0.46 -0.51 4.44 4.39 2hgkA19 PRO 70 HB2 0.02 -0.21 -0.01 -0.04 2.28 2.04 2hgkA19 PRO 70 HB3 -0.15 0.08 0.04 -0.04 2.02 1.95 2hgkA19 PRO 70 HG2 -0.40 -0.00 0.07 -0.04 2.03 1.65 2hgkA19 PRO 70 HG3 -0.15 0.08 0.04 -0.04 2.03 1.96 2hgkA19 PRO 70 HD2 0.28 0.10 0.24 -0.04 3.68 4.26 2hgkA19 PRO 70 HD3 0.05 0.12 0.14 -0.04 3.65 3.91 2hgkA19 GLY 71 H 0.15 0.13 -0.14 -0.55 8.43 8.03 2hgkA19 GLY 71 HA2 0.09 0.24 0.40 -0.51 4.01 4.22 2hgkA19 GLY 71 HA3 0.06 0.15 0.51 -0.51 4.01 4.22 2hgkA19 ALA 72 H 0.05 -0.05 -0.55 -0.55 8.40 7.29 2hgkA19 ALA 72 HA 0.09 0.17 0.42 -0.75 4.34 4.27 2hgkA19 ALA 72 HB3 -0.16 0.00 -0.07 -0.04 1.41 1.15 2hgkA19 PHE 73 H 0.17 0.20 -0.02 -0.55 8.34 8.14 2hgkA19 PHE 73 HA -0.17 0.13 0.60 -0.75 4.62 4.43 2hgkA19 PHE 73 HB2 -0.32 -0.05 0.09 -0.04 3.15 2.83 2hgkA19 PHE 73 HB3 -0.65 0.03 0.18 -0.04 3.06 2.58 2hgkA19 PHE 73 HD2 -0.76 0.00 -0.09 -0.04 7.28 6.39 2hgkA19 PHE 73 HE2 -0.10 0.02 -0.06 -0.04 7.38 7.21 2hgkA19 PHE 73 HZ 0.42 0.02 -0.06 -0.04 7.32 7.67 2hgkA19 ALA 74 H -0.35 0.30 0.11 -0.55 8.40 7.91 2hgkA19 ALA 74 HA -0.03 0.07 0.74 -0.75 4.34 4.37 2hgkA19 ALA 74 HB3 0.04 0.04 -0.04 -0.04 1.41 1.41 2hgkA19 VAL 75 H -0.02 0.17 0.10 -0.55 8.24 7.94 2hgkA19 VAL 75 HA 0.11 0.22 0.79 -0.75 4.13 4.50 2hgkA19 VAL 75 HB 0.69 0.01 0.03 -0.04 2.12 2.81 2hgkA19 VAL 75 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 2hgkA19 VAL 75 HG23 0.32 0.02 -0.01 -0.04 0.95 1.24 2hgkA19 ALA 76 H 0.15 0.06 0.02 -0.55 8.40 8.08 2hgkA19 ALA 76 HA 0.23 0.06 0.32 -0.75 4.34 4.19 2hgkA19 ALA 76 HB3 0.11 0.03 -0.04 -0.04 1.41 1.48 2hgkA19 PRO 77 HA 0.05 0.09 0.36 -0.51 4.44 4.43 2hgkA19 PRO 77 HB2 0.06 0.08 -0.07 -0.04 2.28 2.31 2hgkA19 PRO 77 HB3 0.05 0.07 0.02 -0.04 2.02 2.12 2hgkA19 PRO 77 HG2 0.06 0.11 -0.05 -0.04 2.03 2.10 2hgkA19 PRO 77 HG3 0.06 0.07 -0.01 -0.04 2.03 2.11 2hgkA19 PRO 77 HD2 0.07 0.01 -0.54 -0.04 3.68 3.18 2hgkA19 PRO 77 HD3 0.08 0.09 -0.00 -0.04 3.65 3.78 2hgkA19 TYR 78 H 0.10 0.19 -0.45 -0.55 8.29 7.58 2hgkA19 TYR 78 HA -0.15 0.11 0.49 -0.75 4.56 4.25 2hgkA19 TYR 78 HB2 -0.21 0.02 0.09 -0.04 3.06 2.92 2hgkA19 TYR 78 HB3 -0.46 0.08 0.15 -0.04 2.98 2.70 2hgkA19 TYR 78 HD2 -0.91 0.00 -0.01 -0.04 7.15 6.19 2hgkA19 TYR 78 HE2 -0.56 -0.00 -0.01 -0.04 6.85 6.23 2hgkA19 TYR 79 H -0.00 0.58 0.04 -0.55 8.29 8.36 2hgkA19 TYR 79 HA -0.28 0.05 0.44 -0.75 4.56 4.01 2hgkA19 TYR 79 HB2 0.02 0.03 0.09 -0.04 3.06 3.16 2hgkA19 TYR 79 HB3 -0.03 -0.02 0.04 -0.04 2.98 2.94 2hgkA19 TYR 79 HD2 0.04 0.01 -0.12 -0.04 7.15 7.05 2hgkA19 TYR 79 HE2 0.30 -0.06 -0.47 -0.04 6.85 6.58 2hgkA19 GLU 80 H 0.04 0.47 -0.35 -0.55 8.60 8.21 2hgkA19 GLU 80 HA 0.01 0.00 0.46 -0.75 4.29 4.01 2hgkA19 GLU 80 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 2hgkA19 GLU 80 HB3 0.00 0.17 0.08 -0.04 1.99 2.21 2hgkA19 GLU 80 HG2 -0.00 0.05 -0.15 -0.04 2.34 2.19 2hgkA19 GLU 80 HG3 0.01 -0.07 0.01 -0.04 2.34 2.26 2hgkA19 MET 81 H -0.12 0.26 -0.29 -0.55 8.47 7.78 2hgkA19 MET 81 HA -0.07 0.08 0.58 -0.75 4.52 4.36 2hgkA19 MET 81 HB2 -0.18 0.08 0.14 -0.04 2.15 2.15 2hgkA19 MET 81 HB3 -0.09 -0.05 0.06 -0.04 2.03 1.90 2hgkA19 MET 81 HG2 -0.03 -0.04 0.01 -0.04 2.63 2.53 2hgkA19 MET 81 HG3 -0.03 0.15 0.10 -0.04 2.56 2.73 2hgkA19 MET 81 HE3 0.08 0.01 0.01 -0.04 2.10 2.16 2hgkA19 ALA 82 H -0.33 0.35 -0.01 -0.55 8.40 7.85 2hgkA19 ALA 82 HA -0.26 0.01 0.43 -0.75 4.34 3.76 2hgkA19 ALA 82 HB3 -0.53 -0.04 0.11 -0.04 1.41 0.91 2hgkA19 LEU 83 H -0.06 0.58 0.03 -0.55 8.37 8.38 2hgkA19 LEU 83 HA -0.01 -0.04 0.50 -0.75 4.35 4.05 2hgkA19 LEU 83 HB2 0.00 0.11 0.12 -0.04 1.64 1.83 2hgkA19 LEU 83 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 2hgkA19 LEU 83 HG 0.08 0.01 0.15 -0.04 1.64 1.85 2hgkA19 LEU 83 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.82 2hgkA19 LEU 83 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 2hgkA19 ALA 84 H 0.00 0.06 0.23 -0.55 8.40 8.15 2hgkA19 ALA 84 HA -0.01 0.32 0.90 -0.75 4.34 4.79 2hgkA19 ALA 84 HB3 0.00 0.01 0.11 -0.04 1.41 1.48 2hgkA19 THR 85 H 0.00 0.21 0.14 -0.55 8.28 8.09 2hgkA19 THR 85 HA 0.01 0.11 0.35 -0.75 4.39 4.11 2hgkA19 THR 85 HB 0.00 0.02 0.11 -0.04 4.32 4.41 2hgkA19 THR 85 HG23 0.00 0.00 -0.11 -0.04 1.22 1.08 2hgkA19 ASP 86 H 0.02 -0.06 -0.65 -0.55 8.40 7.16 2hgkA19 ASP 86 HA 0.03 0.04 0.32 -0.75 4.63 4.26 2hgkA19 ASP 86 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 2hgkA19 ASP 86 HB3 0.05 -0.03 0.05 -0.04 2.70 2.74 2hgkA19 HIS 87 H 0.10 0.17 -0.19 -0.55 8.41 7.95 2hgkA19 HIS 87 HA 0.02 0.22 0.91 -0.75 4.63 5.03 2hgkA19 HIS 87 HB2 0.02 -0.07 0.00 -0.04 3.26 3.17 2hgkA19 HIS 87 HB3 -0.01 -0.04 0.10 -0.04 3.20 3.21 2hgkA19 HIS 87 HD2 -0.03 0.01 -0.10 -0.04 6.97 6.80 2hgkA19 HIS 87 HE1 0.08 -0.01 0.01 -0.04 7.75 7.78 2hgkA19 PRO 88 HA -0.04 0.03 0.54 -0.51 4.44 4.46 2hgkA19 PRO 88 HB2 -0.10 0.03 0.01 -0.04 2.28 2.18 2hgkA19 PRO 88 HB3 -0.05 -0.01 0.16 -0.04 2.02 2.07 2hgkA19 PRO 88 HG2 -0.12 0.03 0.09 -0.04 2.03 1.99 2hgkA19 PRO 88 HG3 -0.07 0.09 0.08 -0.04 2.03 2.08 2hgkA19 PRO 88 HD2 -0.54 0.08 0.21 -0.04 3.68 3.39 2hgkA19 PRO 88 HD3 -0.15 0.41 0.31 -0.04 3.65 4.18 2hgkA19 GLN 89 H -0.01 0.14 0.18 -0.55 8.47 8.23 2hgkA19 GLN 89 HA 0.03 -0.03 0.35 -0.75 4.36 3.95 2hgkA19 GLN 89 HB2 0.05 0.33 0.08 -0.04 2.15 2.57 2hgkA19 GLN 89 HB3 0.23 -0.03 0.19 -0.04 2.02 2.36 2hgkA19 GLN 89 HG2 0.08 -0.03 0.02 -0.04 2.40 2.42 2hgkA19 GLN 89 HG3 0.01 -0.05 -0.30 -0.04 2.39 2.01 2hgkA19 GLN 89 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.92 2hgkA19 GLN 89 HE22 0.05 0.05 -0.02 -0.04 7.69 7.73 2hgkA19 ARG 90 H -0.00 0.10 -0.24 -0.55 8.46 7.76 2hgkA19 ARG 90 HA -0.05 0.17 0.49 -0.75 4.34 4.19 2hgkA19 ARG 90 HB2 -0.01 -0.00 0.06 -0.04 1.90 1.91 2hgkA19 ARG 90 HB3 0.02 0.40 0.04 -0.04 1.80 2.22 2hgkA19 ARG 90 HG2 0.00 -0.22 -0.02 -0.04 1.67 1.39 2hgkA19 ARG 90 HG3 -0.00 -0.03 -0.26 -0.04 1.67 1.34 2hgkA19 ARG 90 HD2 0.00 -0.05 -0.15 -0.04 3.22 2.98 2hgkA19 ARG 90 HD3 0.01 0.09 -0.12 -0.04 3.22 3.16 2hgkA19 ALA 91 H -0.00 0.06 -0.06 -0.55 8.40 7.85 2hgkA19 ALA 91 HA 0.01 0.13 0.40 -0.75 4.34 4.12 2hgkA19 ALA 91 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 2hgkA19 LEU 92 H 0.01 0.09 -0.43 -0.55 8.37 7.50 2hgkA19 LEU 92 HA 0.03 0.08 0.36 -0.75 4.35 4.07 2hgkA19 LEU 92 HB2 0.06 0.21 0.04 -0.04 1.64 1.90 2hgkA19 LEU 92 HB3 0.09 0.04 0.01 -0.04 1.64 1.74 2hgkA19 LEU 92 HG 0.05 -0.15 0.01 -0.04 1.64 1.50 2hgkA19 LEU 92 HD13 0.15 0.04 0.03 -0.04 0.93 1.11 2hgkA19 LEU 92 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2hgkA19 ILE 93 H -0.04 0.22 -0.37 -0.55 8.25 7.51 2hgkA19 ILE 93 HA -0.02 0.07 0.46 -0.75 4.18 3.93 2hgkA19 ILE 93 HB -0.09 0.15 0.15 -0.04 1.89 2.05 2hgkA19 ILE 93 HG12 -0.15 -0.02 -0.01 -0.04 1.49 1.27 2hgkA19 ILE 93 HG13 -0.19 0.10 0.11 -0.04 1.21 1.19 2hgkA19 ILE 93 HG23 -0.14 -0.01 -0.06 -0.04 0.93 0.67 2hgkA19 ILE 93 HD13 -0.24 0.01 0.01 -0.04 0.88 0.61 2hgkA19 LEU 94 H -0.02 0.56 -0.07 -0.55 8.37 8.31 2hgkA19 LEU 94 HA 0.03 -0.01 0.36 -0.75 4.35 3.97 2hgkA19 LEU 94 HB2 0.02 0.04 0.13 -0.04 1.64 1.79 2hgkA19 LEU 94 HB3 0.04 -0.03 0.00 -0.04 1.64 1.61 2hgkA19 LEU 94 HG -0.00 0.25 0.04 -0.04 1.64 1.89 2hgkA19 LEU 94 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 2hgkA19 LEU 94 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 2hgkA19 ALA 95 H 0.02 0.67 -0.22 -0.55 8.40 8.32 2hgkA19 ALA 95 HA 0.03 0.02 0.43 -0.75 4.34 4.08 2hgkA19 ALA 95 HB3 0.02 0.03 0.07 -0.04 1.41 1.50 2hgkA19 GLU 96 H 0.03 0.43 -0.27 -0.55 8.60 8.24 2hgkA19 GLU 96 HA 0.04 0.05 0.46 -0.75 4.29 4.08 2hgkA19 GLU 96 HB2 0.03 0.16 0.17 -0.04 2.09 2.41 2hgkA19 GLU 96 HB3 0.03 0.08 0.12 -0.04 1.99 2.17 2hgkA19 GLU 96 HG2 0.02 -0.00 -0.03 -0.04 2.34 2.28 2hgkA19 GLU 96 HG3 0.03 -0.06 -0.00 -0.04 2.34 2.28 2hgkA19 LEU 97 H 0.05 0.58 -0.18 -0.55 8.37 8.27 2hgkA19 LEU 97 HA 0.12 0.02 0.49 -0.75 4.35 4.23 2hgkA19 LEU 97 HB2 0.09 0.18 0.19 -0.04 1.64 2.06 2hgkA19 LEU 97 HB3 0.17 -0.20 0.02 -0.04 1.64 1.58 2hgkA19 LEU 97 HG 0.00 0.38 0.00 -0.04 1.64 1.98 2hgkA19 LEU 97 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.71 2hgkA19 LEU 97 HD23 0.08 -0.03 -0.03 -0.04 0.89 0.88 2hgkA19 GLU 98 H 0.07 0.72 -0.07 -0.55 8.60 8.78 2hgkA19 GLU 98 HA 0.09 -0.05 0.46 -0.75 4.29 4.03 2hgkA19 GLU 98 HB2 0.05 0.19 0.19 -0.04 2.09 2.48 2hgkA19 GLU 98 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.99 2hgkA19 GLU 98 HG2 0.06 0.05 0.05 -0.04 2.34 2.46 2hgkA19 GLU 98 HG3 0.05 -0.00 -0.01 -0.04 2.34 2.33 2hgkA19 LYS 99 H 0.07 0.36 -0.46 -0.55 8.42 7.83 2hgkA19 LYS 99 HA 0.05 0.06 0.48 -0.75 4.32 4.15 2hgkA19 LYS 99 HB2 0.04 0.08 0.14 -0.04 1.87 2.08 2hgkA19 LYS 99 HB3 0.05 0.16 0.16 -0.04 1.79 2.11 2hgkA19 LYS 99 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.36 2hgkA19 LYS 99 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 2hgkA19 LYS 99 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2hgkA19 LYS 99 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 2hgkA19 LYS 99 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 2hgkA19 LYS 99 HE3 0.03 0.05 0.00 -0.04 2.99 3.03 2hgkA19 LEU 100 H 0.11 0.46 -0.08 -0.55 8.37 8.31 2hgkA19 LEU 100 HA 0.10 0.04 0.46 -0.75 4.35 4.20 2hgkA19 LEU 100 HB2 0.15 0.07 0.13 -0.04 1.64 1.94 2hgkA19 LEU 100 HB3 0.23 0.04 0.26 -0.04 1.64 2.12 2hgkA19 LEU 100 HG 0.69 -0.03 -0.21 -0.04 1.64 2.05 2hgkA19 LEU 100 HD13 0.16 -0.00 0.01 -0.04 0.93 1.05 2hgkA19 LEU 100 HD23 0.30 -0.01 -0.04 -0.04 0.89 1.10 2hgkA19 ASP 101 H 0.22 0.83 0.07 -0.55 8.40 8.97 2hgkA19 ASP 101 HA 0.43 0.08 0.45 -0.75 4.63 4.84 2hgkA19 ASP 101 HB2 0.15 0.12 0.16 -0.04 2.71 3.10 2hgkA19 ASP 101 HB3 0.16 0.06 0.06 -0.04 2.70 2.93 2hgkA19 ALA 102 H 0.14 0.34 -0.53 -0.55 8.40 7.81 2hgkA19 ALA 102 HA 0.10 0.04 0.39 -0.75 4.34 4.12 2hgkA19 ALA 102 HB3 0.06 0.07 0.11 -0.04 1.41 1.60 2hgkA19 LEU 103 H 0.08 0.40 -0.32 -0.55 8.37 7.99 2hgkA19 LEU 103 HA -0.05 0.05 0.56 -0.75 4.35 4.16 2hgkA19 LEU 103 HB2 -0.17 0.20 0.21 -0.04 1.64 1.84 2hgkA19 LEU 103 HB3 -0.22 -0.09 0.07 -0.04 1.64 1.35 2hgkA19 LEU 103 HG -0.02 0.28 0.10 -0.04 1.64 1.96 2hgkA19 LEU 103 HD13 -0.08 -0.04 -0.10 -0.04 0.93 0.67 2hgkA19 LEU 103 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.76 2hgkA19 PHE 104 H 0.22 0.41 -0.15 -0.55 8.34 8.26 2hgkA19 PHE 104 HA 0.04 0.07 0.56 -0.75 4.62 4.55 2hgkA19 PHE 104 HB2 0.19 0.26 0.20 -0.04 3.15 3.77 2hgkA19 PHE 104 HB3 0.16 -0.23 0.20 -0.04 3.06 3.15 2hgkA19 PHE 104 HD2 0.09 0.04 -0.01 -0.04 7.28 7.36 2hgkA19 PHE 104 HE2 -0.10 -0.03 -0.03 -0.04 7.38 7.18 2hgkA19 PHE 104 HZ -0.27 0.00 -0.03 -0.04 7.32 6.98 2hgkA19 ALA 105 H 0.14 0.18 -0.76 -0.55 8.40 7.42 2hgkA19 ALA 105 HA 0.13 0.17 0.74 -0.75 4.34 4.62 2hgkA19 ALA 105 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 2hgkA19 ASP 106 H 0.03 0.15 -0.44 -0.55 8.40 7.59 2hgkA19 ASP 106 HA 0.01 0.12 0.73 -0.75 4.63 4.74 2hgkA19 ASP 106 HB2 -0.01 0.07 0.12 -0.04 2.71 2.85 2hgkA19 ASP 106 HB3 -0.06 0.03 0.27 -0.04 2.70 2.91 2hgkA19 ASP 107 H -0.06 0.39 0.10 -0.55 8.40 8.28 2hgkA19 ASP 107 HA -0.08 0.01 0.68 -0.75 4.63 4.49 2hgkA19 ASP 107 HB2 -0.18 -0.12 0.10 -0.04 2.71 2.46 2hgkA19 ASP 107 HB3 -0.05 0.05 0.07 -0.04 2.70 2.73 2hgkA19 ALA 108 H -0.01 0.11 0.18 -0.55 8.40 8.12 2hgkA19 ALA 108 HA 0.01 0.11 0.34 -0.75 4.34 4.05 2hgkA19 ALA 108 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.38 2hgkA19 SER 109 H -0.02 0.16 0.21 -0.55 8.46 8.26 2hgkA19 SER 109 HA 0.01 0.05 0.91 -0.75 4.49 4.70 2hgkA19 SER 109 HB2 -0.03 0.16 0.14 -0.04 3.95 4.19 2hgkA19 SER 109 HB3 0.02 -0.15 0.09 -0.04 3.93 3.85 2hgkA19 LEU 110 H -0.00 0.12 0.15 -0.55 8.37 8.09 2hgkA19 LEU 110 HA 0.00 0.10 0.44 -0.75 4.35 4.15 2hgkA19 LEU 110 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 2hgkA19 LEU 110 HB3 0.01 -0.05 0.10 -0.04 1.64 1.66 2hgkA19 LEU 110 HG 0.03 -0.01 -0.09 -0.04 1.64 1.53 2hgkA19 LEU 110 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 2hgkA19 LEU 110 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2hgkA19 GLU 111 H -0.01 -0.01 -0.11 -0.55 8.60 7.92 2hgkA19 GLU 111 HA 0.05 0.15 0.82 -0.75 4.29 4.56 2hgkA19 GLU 111 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.02 2hgkA19 GLU 111 HB3 -0.05 -0.00 -0.01 -0.04 1.99 1.89 2hgkA19 GLU 111 HG2 -0.09 -0.03 -0.04 -0.04 2.34 2.13 2hgkA19 GLU 111 HG3 -0.15 0.12 -0.21 -0.04 2.34 2.06 2hgkA19 HIS 112 H 0.04 0.10 0.09 -0.55 8.41 8.10 2hgkA19 HIS 112 HA -0.04 0.22 0.68 -0.75 4.63 4.73 2hgkA19 HIS 112 HB2 -0.20 -0.11 -0.02 -0.04 3.26 2.89 2hgkA19 HIS 112 HB3 -0.13 0.13 -0.38 -0.04 3.20 2.79 2hgkA19 HIS 112 HD2 -0.05 0.01 -0.09 -0.04 6.97 6.79 2hgkA19 HIS 112 HE1 -0.13 -0.03 0.05 -0.04 7.75 7.60 2hgkA19 HIS 113 H 0.08 0.28 0.11 -0.55 8.41 8.34 2hgkA19 HIS 113 HA -0.08 0.15 0.81 -0.75 4.63 4.75 2hgkA19 HIS 113 HB2 -0.13 0.04 -0.00 -0.04 3.26 3.13 2hgkA19 HIS 113 HB3 -0.18 -0.05 0.02 -0.04 3.20 2.94 2hgkA19 HIS 113 HD2 -0.06 -0.05 0.02 -0.04 6.97 6.83 2hgkA19 HIS 113 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.65 2hgkA19 HIS 114 H 0.11 0.19 -0.01 -0.55 8.41 8.15 2hgkA19 HIS 114 HA 0.04 0.15 0.65 -0.75 4.63 4.71 2hgkA19 HIS 114 HB2 0.09 0.09 0.03 -0.04 3.26 3.44 2hgkA19 HIS 114 HB3 0.09 -0.16 -0.12 -0.04 3.20 2.97 2hgkA19 HIS 114 HD2 0.07 0.11 0.15 -0.04 6.97 7.26 2hgkA19 HIS 114 HE1 0.03 0.00 -0.01 -0.04 7.75 7.74 2hgkA19 HIS 115 H 0.15 0.14 -0.01 -0.55 8.41 8.15 2hgkA19 HIS 115 HA -0.20 0.10 0.11 -0.75 4.63 3.88 2hgkA19 HIS 115 HB2 -0.36 -0.07 0.09 -0.04 3.26 2.88 2hgkA19 HIS 115 HB3 -0.54 0.04 -0.01 -0.04 3.20 2.65 2hgkA19 HIS 115 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.90 2hgkA19 HIS 115 HE1 -0.06 -0.00 -0.01 -0.04 7.75 7.64 2hgkA19 HIS 116 H 0.00 -0.09 -0.29 -0.55 8.41 7.48 2hgkA19 HIS 116 HA -0.09 0.29 0.99 -0.75 4.63 5.06 2hgkA19 HIS 116 HB2 0.06 -0.22 0.16 -0.04 3.26 3.23 2hgkA19 HIS 116 HB3 0.07 0.07 0.05 -0.04 3.20 3.34 2hgkA19 HIS 116 HD2 -0.01 0.07 -0.05 -0.04 6.97 6.94 2hgkA19 HIS 116 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 2hgkA19 HIS 117 H 0.25 0.08 -0.00 -0.55 8.41 8.19 2hgkA19 HIS 117 HA 0.18 0.29 0.45 -0.75 4.63 4.80 2hgkA19 HIS 117 HB2 0.10 -0.06 -0.06 -0.04 3.26 3.21 2hgkA19 HIS 117 HB3 0.10 0.01 0.03 -0.04 3.20 3.29 2hgkA19 HIS 117 HD2 0.11 -0.00 0.05 -0.04 6.97 7.09 2hgkA19 HIS 117 HE1 0.10 -0.04 -0.03 -0.04 7.75 7.74