============================================================================= 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 -14.023 -3.676 0.983 -99.200 -91.000 HIS 21 0.900 9.200 11.692 3.554 -99.200 -91.000 HIS 23 0.900 12.853 9.532 -1.888 -99.200 -91.000 TRP 24 1.040 4.685 7.838 -8.151 -99.200 -91.000 TRP6 24 1.020 3.048 6.794 -6.810 -99.200 -91.000 HIS 32 0.900 10.928 -7.109 -21.277 -99.200 -91.000 PHE 34 1.000 3.360 -3.062 -16.165 -99.200 -91.000 PHE 40 1.000 6.663 -9.137 -3.616 -99.200 -91.000 PHE 41 1.000 4.874 -7.037 -12.275 -99.200 -91.000 TRP 50 1.040 4.377 -5.051 -6.381 -99.200 -91.000 TRP6 50 1.020 3.771 -5.178 -4.103 -99.200 -91.000 TRP 53 1.040 2.519 1.992 -13.876 -99.200 -91.000 TRP6 53 1.020 2.366 4.005 -15.099 -99.200 -91.000 HIS 60 0.900 -7.503 3.913 -5.304 -99.200 -91.000 PHE 73 1.000 -0.497 -5.370 0.295 -99.200 -91.000 TYR 78 0.840 10.087 -8.403 -1.242 -99.200 -91.000 TYR 79 0.840 7.906 -2.192 0.171 -99.200 -91.000 HIS 87 0.900 15.009 5.762 2.289 -99.200 -91.000 PHE 104 1.000 -5.223 -4.886 2.160 -99.200 -91.000 HIS 112 0.900 -19.280 -10.250 7.534 -99.200 -91.000 HIS 113 0.900 -18.639 -16.713 13.089 -99.200 -91.000 HIS 114 0.900 -25.761 -15.070 10.387 -99.200 -91.000 HIS 115 0.900 -22.586 -13.947 3.792 -99.200 -91.000 HIS 116 0.900 -17.597 -19.416 2.455 -99.200 -91.000 HIS 117 0.900 -14.110 -12.235 3.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgkA8 MET 1 HA 0.00 -0.09 0.21 -0.75 4.52 3.88 2hgkA8 MET 1 HB2 -0.01 0.01 -0.05 -0.04 2.15 2.06 2hgkA8 MET 1 HB3 -0.00 -0.07 -0.06 -0.04 2.03 1.86 2hgkA8 MET 1 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 2hgkA8 MET 1 HG3 -0.00 0.01 0.02 -0.04 2.56 2.54 2hgkA8 MET 1 HE3 -0.00 -0.02 -0.05 -0.04 2.10 1.99 2hgkA8 THR 2 H 0.01 0.05 0.08 -0.55 8.28 7.88 2hgkA8 THR 2 HA 0.00 0.21 0.44 -0.75 4.39 4.29 2hgkA8 THR 2 HB 0.05 -0.11 0.15 -0.04 4.32 4.37 2hgkA8 THR 2 HG23 0.03 0.04 0.06 -0.04 1.22 1.31 2hgkA8 THR 3 H -0.04 0.20 0.17 -0.55 8.28 8.06 2hgkA8 THR 3 HA -0.11 0.13 0.30 -0.75 4.39 3.96 2hgkA8 THR 3 HB -0.37 -0.03 0.15 -0.04 4.32 4.03 2hgkA8 THR 3 HG23 -0.23 -0.01 -0.07 -0.04 1.22 0.87 2hgkA8 HIS 4 H -0.11 0.15 -0.05 -0.55 8.41 7.85 2hgkA8 HIS 4 HA -0.14 0.07 0.33 -0.75 4.63 4.14 2hgkA8 HIS 4 HB2 -0.04 -0.01 0.08 -0.04 3.26 3.25 2hgkA8 HIS 4 HB3 -0.07 0.05 0.14 -0.04 3.20 3.27 2hgkA8 HIS 4 HD2 -0.05 0.00 0.07 -0.04 6.97 6.95 2hgkA8 HIS 4 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 2hgkA8 ASP 5 H 0.03 0.11 -0.45 -0.55 8.40 7.55 2hgkA8 ASP 5 HA -0.00 0.06 0.37 -0.75 4.63 4.30 2hgkA8 ASP 5 HB2 -0.00 0.17 -0.06 -0.04 2.71 2.78 2hgkA8 ASP 5 HB3 -0.00 0.02 0.03 -0.04 2.70 2.70 2hgkA8 ARG 6 H -0.05 0.52 -0.23 -0.55 8.46 8.15 2hgkA8 ARG 6 HA -0.03 0.05 0.53 -0.75 4.34 4.13 2hgkA8 ARG 6 HB2 -0.08 0.16 0.14 -0.04 1.90 2.08 2hgkA8 ARG 6 HB3 -0.05 -0.06 -0.00 -0.04 1.80 1.64 2hgkA8 ARG 6 HG2 -0.03 -0.07 0.00 -0.04 1.67 1.54 2hgkA8 ARG 6 HG3 -0.03 0.16 -0.12 -0.04 1.67 1.64 2hgkA8 ARG 6 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.06 2hgkA8 ARG 6 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10 2hgkA8 VAL 7 H -0.13 0.49 -0.15 -0.55 8.24 7.91 2hgkA8 VAL 7 HA -0.14 0.03 0.49 -0.75 4.13 3.74 2hgkA8 VAL 7 HB -0.23 0.14 0.09 -0.04 2.12 2.08 2hgkA8 VAL 7 HG13 -0.45 -0.02 -0.02 -0.04 0.97 0.44 2hgkA8 VAL 7 HG23 -0.41 0.10 -0.03 -0.04 0.95 0.57 2hgkA8 ARG 8 H -0.09 0.57 -0.18 -0.55 8.46 8.21 2hgkA8 ARG 8 HA -0.17 -0.00 0.42 -0.75 4.34 3.84 2hgkA8 ARG 8 HB2 -0.06 -0.01 0.09 -0.04 1.90 1.88 2hgkA8 ARG 8 HB3 -0.04 0.20 0.24 -0.04 1.80 2.17 2hgkA8 ARG 8 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.61 2hgkA8 ARG 8 HG3 -0.00 0.02 -0.36 -0.04 1.67 1.28 2hgkA8 ARG 8 HD2 0.09 -0.03 -0.06 -0.04 3.22 3.18 2hgkA8 ARG 8 HD3 -0.06 -0.04 0.06 -0.04 3.22 3.14 2hgkA8 LEU 9 H -0.04 0.49 -0.26 -0.55 8.37 8.02 2hgkA8 LEU 9 HA 0.00 0.02 0.39 -0.75 4.35 4.01 2hgkA8 LEU 9 HB2 -0.02 0.17 0.15 -0.04 1.64 1.90 2hgkA8 LEU 9 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 2hgkA8 LEU 9 HG -0.02 0.35 0.16 -0.04 1.64 2.10 2hgkA8 LEU 9 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2hgkA8 LEU 9 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 2hgkA8 GLN 10 H -0.03 0.43 -0.28 -0.55 8.47 8.04 2hgkA8 GLN 10 HA 0.02 0.02 0.42 -0.75 4.36 4.07 2hgkA8 GLN 10 HB2 -0.03 0.12 0.18 -0.04 2.15 2.39 2hgkA8 GLN 10 HB3 0.03 -0.06 0.02 -0.04 2.02 1.96 2hgkA8 GLN 10 HG2 -0.02 0.20 0.05 -0.04 2.40 2.60 2hgkA8 GLN 10 HG3 -0.00 -0.00 -0.09 -0.04 2.39 2.26 2hgkA8 GLN 10 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.89 2hgkA8 GLN 10 HE22 0.01 -0.01 -0.16 -0.04 7.69 7.49 2hgkA8 LEU 11 H -0.04 0.71 -0.09 -0.55 8.37 8.41 2hgkA8 LEU 11 HA 0.05 -0.02 0.49 -0.75 4.35 4.12 2hgkA8 LEU 11 HB2 -0.13 0.17 0.16 -0.04 1.64 1.80 2hgkA8 LEU 11 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 2hgkA8 LEU 11 HG -0.09 0.14 0.00 -0.04 1.64 1.65 2hgkA8 LEU 11 HD13 -0.23 0.02 -0.09 -0.04 0.93 0.59 2hgkA8 LEU 11 HD23 0.03 -0.04 -0.00 -0.04 0.89 0.84 2hgkA8 GLN 12 H 0.02 0.51 -0.26 -0.55 8.47 8.20 2hgkA8 GLN 12 HA 0.07 0.03 0.51 -0.75 4.36 4.22 2hgkA8 GLN 12 HB2 0.03 0.17 0.15 -0.04 2.15 2.45 2hgkA8 GLN 12 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 2hgkA8 GLN 12 HG2 0.09 -0.06 0.01 -0.04 2.40 2.41 2hgkA8 GLN 12 HG3 0.06 0.27 0.08 -0.04 2.39 2.76 2hgkA8 GLN 12 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 2hgkA8 GLN 12 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2hgkA8 ALA 13 H 0.04 0.45 -0.19 -0.55 8.40 8.15 2hgkA8 ALA 13 HA 0.05 0.04 0.53 -0.75 4.34 4.21 2hgkA8 ALA 13 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 2hgkA8 LEU 14 H 0.08 0.79 -0.02 -0.55 8.37 8.67 2hgkA8 LEU 14 HA 0.12 0.02 0.48 -0.75 4.35 4.21 2hgkA8 LEU 14 HB2 0.09 0.04 0.10 -0.04 1.64 1.84 2hgkA8 LEU 14 HB3 0.11 0.09 0.17 -0.04 1.64 1.97 2hgkA8 LEU 14 HG 0.15 -0.02 -0.17 -0.04 1.64 1.56 2hgkA8 LEU 14 HD13 0.10 -0.02 0.04 -0.04 0.93 1.01 2hgkA8 LEU 14 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 2hgkA8 GLU 15 H 0.13 0.62 -0.20 -0.55 8.60 8.60 2hgkA8 GLU 15 HA 0.38 -0.01 0.43 -0.75 4.29 4.34 2hgkA8 GLU 15 HB2 0.16 0.13 0.16 -0.04 2.09 2.49 2hgkA8 GLU 15 HB3 0.06 0.13 0.14 -0.04 1.99 2.28 2hgkA8 GLU 15 HG2 -0.17 -0.03 -0.10 -0.04 2.34 2.00 2hgkA8 GLU 15 HG3 -0.06 -0.06 0.04 -0.04 2.34 2.21 2hgkA8 ALA 16 H 0.08 0.48 -0.33 -0.55 8.40 8.08 2hgkA8 ALA 16 HA 0.04 0.01 0.47 -0.75 4.34 4.11 2hgkA8 ALA 16 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 2hgkA8 LEU 17 H 0.13 0.51 -0.24 -0.55 8.37 8.22 2hgkA8 LEU 17 HA 0.20 0.01 0.38 -0.75 4.35 4.19 2hgkA8 LEU 17 HB2 0.14 0.09 0.15 -0.04 1.64 1.98 2hgkA8 LEU 17 HB3 0.17 0.16 0.15 -0.04 1.64 2.08 2hgkA8 LEU 17 HG 0.23 -0.03 0.02 -0.04 1.64 1.82 2hgkA8 LEU 17 HD13 0.10 -0.03 -0.10 -0.04 0.93 0.86 2hgkA8 LEU 17 HD23 0.13 -0.02 -0.23 -0.04 0.89 0.73 2hgkA8 LEU 18 H 0.25 0.45 -0.33 -0.55 8.37 8.19 2hgkA8 LEU 18 HA 0.30 0.07 0.38 -0.75 4.35 4.35 2hgkA8 LEU 18 HB2 0.62 0.15 0.05 -0.04 1.64 2.42 2hgkA8 LEU 18 HB3 0.46 -0.07 -0.11 -0.04 1.64 1.88 2hgkA8 LEU 18 HG 0.25 0.17 0.02 -0.04 1.64 2.05 2hgkA8 LEU 18 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.98 2hgkA8 LEU 18 HD23 0.17 0.00 -0.09 -0.04 0.89 0.93 2hgkA8 ARG 19 H 0.18 0.28 -0.38 -0.55 8.46 7.98 2hgkA8 ARG 19 HA 0.09 0.02 0.55 -0.75 4.34 4.25 2hgkA8 ARG 19 HB2 -0.04 0.05 0.12 -0.04 1.90 1.99 2hgkA8 ARG 19 HB3 0.03 0.07 0.27 -0.04 1.80 2.13 2hgkA8 ARG 19 HG2 -0.01 0.02 -0.20 -0.04 1.67 1.43 2hgkA8 ARG 19 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.56 2hgkA8 ARG 19 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 2hgkA8 ARG 19 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.16 2hgkA8 GLU 20 H 0.08 0.85 0.11 -0.55 8.60 9.08 2hgkA8 GLU 20 HA -0.03 0.05 0.38 -0.75 4.29 3.94 2hgkA8 GLU 20 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 2hgkA8 GLU 20 HB3 -0.10 -0.03 0.05 -0.04 1.99 1.87 2hgkA8 GLU 20 HG2 0.03 0.28 0.10 -0.04 2.34 2.71 2hgkA8 GLU 20 HG3 -0.00 -0.05 -0.00 -0.04 2.34 2.24 2hgkA8 HIS 21 H 0.17 0.34 -0.29 -0.55 8.41 8.07 2hgkA8 HIS 21 HA 0.02 0.12 0.60 -0.75 4.63 4.61 2hgkA8 HIS 21 HB2 0.17 0.16 0.08 -0.04 3.26 3.63 2hgkA8 HIS 21 HB3 0.22 -0.04 0.07 -0.04 3.20 3.41 2hgkA8 HIS 21 HD2 0.11 0.14 0.09 -0.04 6.97 7.27 2hgkA8 HIS 21 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.73 2hgkA8 GLN 22 H 0.07 0.16 -0.93 -0.55 8.47 7.22 2hgkA8 GLN 22 HA 0.06 0.04 0.37 -0.75 4.36 4.08 2hgkA8 GLN 22 HB2 -0.12 0.09 -0.12 -0.04 2.15 1.96 2hgkA8 GLN 22 HB3 -0.02 -0.07 0.16 -0.04 2.02 2.04 2hgkA8 GLN 22 HG2 0.00 0.04 0.06 -0.04 2.40 2.47 2hgkA8 GLN 22 HG3 -0.03 0.13 -0.20 -0.04 2.39 2.25 2hgkA8 GLN 22 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2hgkA8 GLN 22 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.59 2hgkA8 HIS 23 H 0.22 0.61 0.00 -0.55 8.41 8.69 2hgkA8 HIS 23 HA 0.12 0.21 0.80 -0.75 4.63 5.01 2hgkA8 HIS 23 HB2 0.14 -0.03 -0.04 -0.04 3.26 3.29 2hgkA8 HIS 23 HB3 0.06 -0.10 0.15 -0.04 3.20 3.27 2hgkA8 HIS 23 HD2 0.18 -0.10 -0.08 -0.04 6.97 6.92 2hgkA8 HIS 23 HE1 0.11 -0.06 0.01 -0.04 7.75 7.77 2hgkA8 TRP 24 H 0.34 0.18 -0.07 -0.55 7.97 7.87 2hgkA8 TRP 24 HA 0.12 0.05 0.78 -0.75 4.62 4.81 2hgkA8 TRP 24 HB2 0.10 0.01 -0.05 -0.04 3.23 3.24 2hgkA8 TRP 24 HB3 0.08 0.02 0.09 -0.04 3.23 3.38 2hgkA8 TRP 24 HD1 0.12 -0.02 -0.41 -0.04 7.22 6.87 2hgkA8 TRP 24 HE1 0.24 -0.02 -0.04 -0.04 10.20 10.35 2hgkA8 TRP 24 HE3 0.10 0.01 -0.04 -0.04 7.59 7.61 2hgkA8 TRP 24 HZ2 0.12 -0.05 0.08 -0.04 7.44 7.55 2hgkA8 TRP 24 HZ3 0.08 0.01 0.02 -0.04 7.13 7.19 2hgkA8 TRP 24 HH2 0.06 0.00 0.04 -0.04 7.19 7.25 2hgkA8 ARG 25 H -0.20 0.12 0.15 -0.55 8.46 7.98 2hgkA8 ARG 25 HA 0.10 0.19 0.66 -0.75 4.34 4.54 2hgkA8 ARG 25 HB2 -0.08 -0.06 0.05 -0.04 1.90 1.76 2hgkA8 ARG 25 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 2hgkA8 ARG 25 HG2 0.05 0.07 -0.15 -0.04 1.67 1.60 2hgkA8 ARG 25 HG3 -0.00 0.09 -0.06 -0.04 1.67 1.65 2hgkA8 ARG 25 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.17 2hgkA8 ARG 25 HD3 -0.04 -0.09 -0.02 -0.04 3.22 3.04 2hgkA8 ASN 26 H 0.07 0.26 0.04 -0.55 8.53 8.35 2hgkA8 ASN 26 HA -0.02 0.07 0.59 -0.75 4.76 4.64 2hgkA8 ASN 26 HB2 0.35 0.10 -0.10 -0.04 2.88 3.19 2hgkA8 ASN 26 HB3 0.16 0.05 0.10 -0.04 2.79 3.05 2hgkA8 ASN 26 HD21 0.15 0.04 -0.02 -0.04 7.03 7.16 2hgkA8 ASN 26 HD22 0.12 0.01 -0.03 -0.04 7.74 7.81 2hgkA8 ASP 27 H -0.18 0.18 0.05 -0.55 8.40 7.90 2hgkA8 ASP 27 HA -0.07 0.18 0.60 -0.75 4.63 4.59 2hgkA8 ASP 27 HB2 -0.10 -0.02 0.02 -0.04 2.71 2.57 2hgkA8 ASP 27 HB3 -0.19 -0.02 -0.04 -0.04 2.70 2.41 2hgkA8 GLU 28 H -0.25 -0.05 -0.35 -0.55 8.60 7.41 2hgkA8 GLU 28 HA -0.34 0.02 0.28 -0.75 4.29 3.50 2hgkA8 GLU 28 HB2 -0.07 0.25 0.29 -0.04 2.09 2.52 2hgkA8 GLU 28 HB3 -0.06 -0.01 0.15 -0.04 1.99 2.03 2hgkA8 GLU 28 HG2 -0.03 -0.00 -0.17 -0.04 2.34 2.10 2hgkA8 GLU 28 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 2hgkA8 PRO 29 HA -0.26 -0.01 0.18 -0.51 4.44 3.85 2hgkA8 PRO 29 HB2 0.04 0.04 -0.04 -0.04 2.28 2.28 2hgkA8 PRO 29 HB3 -0.50 0.04 0.01 -0.04 2.02 1.53 2hgkA8 PRO 29 HG2 -1.70 0.08 0.03 -0.04 2.03 0.41 2hgkA8 PRO 29 HG3 -0.66 -0.01 0.04 -0.04 2.03 1.36 2hgkA8 PRO 29 HD2 -1.45 0.16 0.11 -0.04 3.68 2.45 2hgkA8 PRO 29 HD3 -0.91 -0.12 0.18 -0.04 3.65 2.76 2hgkA8 GLN 30 H -0.11 0.09 0.17 -0.55 8.47 8.08 2hgkA8 GLN 30 HA 0.06 0.26 0.79 -0.75 4.36 4.71 2hgkA8 GLN 30 HB2 -0.01 -0.06 0.15 -0.04 2.15 2.19 2hgkA8 GLN 30 HB3 0.04 -0.06 0.13 -0.04 2.02 2.08 2hgkA8 GLN 30 HG2 -0.04 0.14 0.06 -0.04 2.40 2.52 2hgkA8 GLN 30 HG3 -0.04 -0.00 0.06 -0.04 2.39 2.37 2hgkA8 GLN 30 HE21 -0.01 -0.04 0.05 -0.04 6.97 6.93 2hgkA8 GLN 30 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 2hgkA8 PRO 31 HA 0.40 0.10 0.36 -0.51 4.44 4.80 2hgkA8 PRO 31 HB2 0.12 0.05 -0.03 -0.04 2.28 2.37 2hgkA8 PRO 31 HB3 0.13 0.08 0.11 -0.04 2.02 2.31 2hgkA8 PRO 31 HG2 0.09 0.01 0.09 -0.04 2.03 2.18 2hgkA8 PRO 31 HG3 0.09 0.10 0.09 -0.04 2.03 2.26 2hgkA8 PRO 31 HD2 0.08 0.11 0.27 -0.04 3.68 4.10 2hgkA8 PRO 31 HD3 0.12 0.24 0.19 -0.04 3.65 4.16 2hgkA8 HIS 32 H 0.15 0.14 -0.39 -0.55 8.41 7.76 2hgkA8 HIS 32 HA 0.02 0.09 0.36 -0.75 4.63 4.34 2hgkA8 HIS 32 HB2 -0.01 0.03 0.06 -0.04 3.26 3.31 2hgkA8 HIS 32 HB3 -0.04 -0.02 0.01 -0.04 3.20 3.11 2hgkA8 HIS 32 HD2 -0.07 0.01 -0.23 -0.04 6.97 6.64 2hgkA8 HIS 32 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.69 2hgkA8 GLN 33 H -0.08 0.50 -0.32 -0.55 8.47 8.03 2hgkA8 GLN 33 HA -0.20 0.07 0.34 -0.75 4.36 3.81 2hgkA8 GLN 33 HB2 -0.64 0.14 0.05 -0.04 2.15 1.66 2hgkA8 GLN 33 HB3 -0.59 -0.02 -0.02 -0.04 2.02 1.34 2hgkA8 GLN 33 HG2 -0.08 0.06 -0.06 -0.04 2.40 2.27 2hgkA8 GLN 33 HG3 -0.07 -0.08 0.01 -0.04 2.39 2.21 2hgkA8 GLN 33 HE21 -0.08 0.21 0.04 -0.04 6.97 7.10 2hgkA8 GLN 33 HE22 -0.13 -0.08 0.01 -0.04 7.69 7.46 2hgkA8 PHE 34 H -0.10 0.30 -0.39 -0.55 8.34 7.60 2hgkA8 PHE 34 HA -0.40 0.14 0.85 -0.75 4.62 4.46 2hgkA8 PHE 34 HB2 -0.00 0.06 0.09 -0.04 3.15 3.27 2hgkA8 PHE 34 HB3 0.04 0.00 0.03 -0.04 3.06 3.09 2hgkA8 PHE 34 HD2 -0.14 -0.03 -0.07 -0.04 7.28 7.00 2hgkA8 PHE 34 HE2 0.08 0.04 -0.20 -0.04 7.38 7.26 2hgkA8 PHE 34 HZ 0.11 -0.01 -0.09 -0.04 7.32 7.29 2hgkA8 ASN 35 H 0.10 0.62 0.11 -0.55 8.53 8.81 2hgkA8 ASN 35 HA 0.12 0.08 0.34 -0.75 4.76 4.54 2hgkA8 ASN 35 HB2 0.03 0.01 0.02 -0.04 2.88 2.91 2hgkA8 ASN 35 HB3 0.04 0.00 0.06 -0.04 2.79 2.85 2hgkA8 ASN 35 HD21 0.08 -0.04 -0.16 -0.04 7.03 6.86 2hgkA8 ASN 35 HD22 0.08 -0.03 -0.04 -0.04 7.74 7.71 2hgkA8 SER 36 H -0.01 0.11 -0.60 -0.55 8.46 7.41 2hgkA8 SER 36 HA -0.03 0.08 0.55 -0.75 4.49 4.33 2hgkA8 SER 36 HB2 0.01 -0.03 -0.12 -0.04 3.95 3.77 2hgkA8 SER 36 HB3 -0.15 0.07 0.03 -0.04 3.93 3.84 2hgkA8 THR 37 H 0.29 0.15 -0.32 -0.55 8.28 7.84 2hgkA8 THR 37 HA 0.24 -0.02 0.35 -0.75 4.39 4.21 2hgkA8 THR 37 HB 0.05 0.16 0.00 -0.04 4.32 4.49 2hgkA8 THR 37 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.10 2hgkA8 GLN 38 H -0.24 0.19 0.11 -0.55 8.47 7.98 2hgkA8 GLN 38 HA -0.14 0.24 0.67 -0.75 4.36 4.37 2hgkA8 GLN 38 HB2 -0.01 0.17 -0.44 -0.04 2.15 1.82 2hgkA8 GLN 38 HB3 -0.03 -0.24 -0.14 -0.04 2.02 1.57 2hgkA8 GLN 38 HG2 -0.11 0.07 -0.05 -0.04 2.40 2.27 2hgkA8 GLN 38 HG3 -0.07 0.09 0.04 -0.04 2.39 2.41 2hgkA8 GLN 38 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.88 2hgkA8 GLN 38 HE22 0.01 0.12 -0.21 -0.04 7.69 7.56 2hgkA8 PRO 39 HA -0.68 0.04 0.51 -0.51 4.44 3.80 2hgkA8 PRO 39 HB2 -0.44 0.03 0.11 -0.04 2.28 1.94 2hgkA8 PRO 39 HB3 -0.77 0.05 0.10 -0.04 2.02 1.36 2hgkA8 PRO 39 HG2 -0.21 0.07 0.09 -0.04 2.03 1.93 2hgkA8 PRO 39 HG3 -0.28 0.07 0.08 -0.04 2.03 1.85 2hgkA8 PRO 39 HD2 -0.17 0.12 0.20 -0.04 3.68 3.78 2hgkA8 PRO 39 HD3 -0.19 0.21 0.16 -0.04 3.65 3.79 2hgkA8 PHE 40 H -0.97 0.19 0.23 -0.55 8.34 7.23 2hgkA8 PHE 40 HA -1.32 0.03 0.31 -0.75 4.62 2.88 2hgkA8 PHE 40 HB2 -0.37 0.15 0.01 -0.04 3.15 2.90 2hgkA8 PHE 40 HB3 -0.48 -0.02 0.08 -0.04 3.06 2.60 2hgkA8 PHE 40 HD2 -1.68 0.08 -0.11 -0.04 7.28 5.53 2hgkA8 PHE 40 HE2 -0.88 0.01 -0.03 -0.04 7.38 6.44 2hgkA8 PHE 40 HZ -0.61 0.00 -0.03 -0.04 7.32 6.65 2hgkA8 PHE 41 H -0.48 0.40 -0.90 -0.55 8.34 6.81 2hgkA8 PHE 41 HA -0.00 0.01 0.16 -0.75 4.62 4.03 2hgkA8 PHE 41 HB2 0.10 0.15 -0.02 -0.04 3.15 3.34 2hgkA8 PHE 41 HB3 -0.00 -0.13 0.26 -0.04 3.06 3.15 2hgkA8 PHE 41 HD2 0.21 -0.04 -0.04 -0.04 7.28 7.37 2hgkA8 PHE 41 HE2 0.29 0.04 0.11 -0.04 7.38 7.78 2hgkA8 PHE 41 HZ 0.32 0.01 0.06 -0.04 7.32 7.67 2hgkA8 MET 42 H 0.02 0.28 -0.32 -0.55 8.47 7.90 2hgkA8 MET 42 HA 0.09 0.15 0.03 -0.75 4.52 4.03 2hgkA8 MET 42 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2hgkA8 MET 42 HB3 0.06 -0.00 0.16 -0.04 2.03 2.20 2hgkA8 MET 42 HG2 0.13 -0.03 -0.08 -0.04 2.63 2.61 2hgkA8 MET 42 HG3 0.13 0.20 -0.01 -0.04 2.56 2.84 2hgkA8 MET 42 HE3 0.07 0.01 -0.00 -0.04 2.10 2.13 2hgkA8 ASP 43 H 0.09 0.35 -0.54 -0.55 8.40 7.75 2hgkA8 ASP 43 HA 0.03 0.16 0.71 -0.75 4.63 4.77 2hgkA8 ASP 43 HB2 0.04 -0.11 -0.21 -0.04 2.71 2.39 2hgkA8 ASP 43 HB3 0.03 0.01 -0.14 -0.04 2.70 2.56 2hgkA8 THR 44 H 0.07 -0.01 0.07 -0.55 8.28 7.86 2hgkA8 THR 44 HA 0.04 0.14 0.72 -0.75 4.39 4.53 2hgkA8 THR 44 HB -0.09 -0.09 0.06 -0.04 4.32 4.16 2hgkA8 THR 44 HG23 -0.08 0.03 -0.05 -0.04 1.22 1.08 2hgkA8 MET 45 H 0.08 0.30 0.25 -0.55 8.47 8.55 2hgkA8 MET 45 HA -0.04 0.15 0.86 -0.75 4.52 4.74 2hgkA8 MET 45 HB2 0.15 0.11 0.07 -0.04 2.15 2.44 2hgkA8 MET 45 HB3 0.04 -0.10 0.11 -0.04 2.03 2.03 2hgkA8 MET 45 HG2 -0.23 -0.02 -0.05 -0.04 2.63 2.28 2hgkA8 MET 45 HG3 -0.30 -0.06 -0.12 -0.04 2.56 2.04 2hgkA8 MET 45 HE3 0.03 -0.00 -0.05 -0.04 2.10 2.04 2hgkA8 GLU 46 H 0.04 0.06 0.11 -0.55 8.60 8.26 2hgkA8 GLU 46 HA 0.04 0.34 0.90 -0.75 4.29 4.81 2hgkA8 GLU 46 HB2 -0.00 -0.16 0.07 -0.04 2.09 1.95 2hgkA8 GLU 46 HB3 -0.02 0.05 0.11 -0.04 1.99 2.08 2hgkA8 GLU 46 HG2 -0.02 -0.04 -0.12 -0.04 2.34 2.12 2hgkA8 GLU 46 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.25 2hgkA8 PRO 47 HA 0.16 0.15 0.26 -0.51 4.44 4.50 2hgkA8 PRO 47 HB2 -0.18 0.02 -0.01 -0.04 2.28 2.07 2hgkA8 PRO 47 HB3 0.09 0.02 0.08 -0.04 2.02 2.17 2hgkA8 PRO 47 HG2 -0.13 0.09 0.08 -0.04 2.03 2.03 2hgkA8 PRO 47 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 2hgkA8 PRO 47 HD2 -0.06 0.10 0.18 -0.04 3.68 3.86 2hgkA8 PRO 47 HD3 0.01 0.24 0.21 -0.04 3.65 4.06 2hgkA8 LEU 48 H -0.02 0.12 -0.36 -0.55 8.37 7.57 2hgkA8 LEU 48 HA -0.06 0.13 0.47 -0.75 4.35 4.15 2hgkA8 LEU 48 HB2 -0.06 -0.04 0.09 -0.04 1.64 1.58 2hgkA8 LEU 48 HB3 -0.08 0.06 0.03 -0.04 1.64 1.61 2hgkA8 LEU 48 HG -0.16 -0.02 0.01 -0.04 1.64 1.43 2hgkA8 LEU 48 HD13 -0.18 0.04 0.00 -0.04 0.93 0.75 2hgkA8 LEU 48 HD23 -0.38 0.03 -0.22 -0.04 0.89 0.28 2hgkA8 GLU 49 H 0.04 0.13 -0.05 -0.55 8.60 8.17 2hgkA8 GLU 49 HA -0.08 0.05 0.56 -0.75 4.29 4.07 2hgkA8 GLU 49 HB2 -0.05 0.05 0.17 -0.04 2.09 2.22 2hgkA8 GLU 49 HB3 -0.08 -0.00 0.10 -0.04 1.99 1.97 2hgkA8 GLU 49 HG2 0.05 0.19 0.04 -0.04 2.34 2.58 2hgkA8 GLU 49 HG3 -0.04 0.00 0.04 -0.04 2.34 2.31 2hgkA8 TRP 50 H 0.37 0.14 -0.94 -0.55 7.97 6.98 2hgkA8 TRP 50 HA 0.24 0.13 0.71 -0.75 4.62 4.94 2hgkA8 TRP 50 HB2 0.28 0.18 0.04 -0.04 3.23 3.69 2hgkA8 TRP 50 HB3 0.26 0.24 0.09 -0.04 3.23 3.79 2hgkA8 TRP 50 HD1 0.41 0.05 -0.01 -0.04 7.22 7.62 2hgkA8 TRP 50 HE1 0.06 0.01 0.02 -0.04 10.20 10.24 2hgkA8 TRP 50 HE3 0.39 0.15 0.01 -0.04 7.59 8.09 2hgkA8 TRP 50 HZ2 0.17 0.02 -0.01 -0.04 7.44 7.57 2hgkA8 TRP 50 HZ3 0.07 -0.02 -0.00 -0.04 7.13 7.14 2hgkA8 TRP 50 HH2 0.20 -0.00 -0.00 -0.04 7.19 7.34 2hgkA8 LEU 51 H 0.28 0.41 -0.03 -0.55 8.37 8.48 2hgkA8 LEU 51 HA -0.46 -0.01 0.50 -0.75 4.35 3.62 2hgkA8 LEU 51 HB2 0.23 0.03 0.18 -0.04 1.64 2.03 2hgkA8 LEU 51 HB3 0.07 0.14 0.18 -0.04 1.64 1.99 2hgkA8 LEU 51 HG -0.01 -0.05 -0.09 -0.04 1.64 1.44 2hgkA8 LEU 51 HD13 -0.06 -0.02 0.05 -0.04 0.93 0.86 2hgkA8 LEU 51 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2hgkA8 GLN 52 H -0.14 0.10 -0.26 -0.55 8.47 7.62 2hgkA8 GLN 52 HA -0.57 0.09 0.59 -0.75 4.36 3.71 2hgkA8 GLN 52 HB2 -0.52 0.05 0.12 -0.04 2.15 1.75 2hgkA8 GLN 52 HB3 -1.99 0.04 0.11 -0.04 2.02 0.14 2hgkA8 GLN 52 HG2 -0.98 0.02 -0.03 -0.04 2.40 1.38 2hgkA8 GLN 52 HG3 -0.35 0.01 0.08 -0.04 2.39 2.09 2hgkA8 GLN 52 HE21 -0.09 -0.05 -0.03 -0.04 6.97 6.76 2hgkA8 GLN 52 HE22 -0.02 0.64 0.25 -0.04 7.69 8.52 2hgkA8 TRP 53 H 0.30 0.14 0.08 -0.55 7.97 7.94 2hgkA8 TRP 53 HA 0.24 0.02 0.39 -0.75 4.62 4.51 2hgkA8 TRP 53 HB2 0.10 -0.03 -0.09 -0.04 3.23 3.17 2hgkA8 TRP 53 HB3 0.07 0.27 0.16 -0.04 3.23 3.68 2hgkA8 TRP 53 HD1 0.29 0.03 -0.21 -0.04 7.22 7.29 2hgkA8 TRP 53 HE1 0.12 0.00 -0.05 -0.04 10.20 10.23 2hgkA8 TRP 53 HE3 0.25 0.01 0.05 -0.04 7.59 7.85 2hgkA8 TRP 53 HZ2 0.07 0.03 -0.01 -0.04 7.44 7.49 2hgkA8 TRP 53 HZ3 0.13 0.01 0.02 -0.04 7.13 7.24 2hgkA8 TRP 53 HH2 0.07 0.02 0.00 -0.04 7.19 7.24 2hgkA8 VAL 54 H 0.21 0.80 -0.45 -0.55 8.24 8.24 2hgkA8 VAL 54 HA 0.13 0.13 0.73 -0.75 4.13 4.37 2hgkA8 VAL 54 HB 0.07 0.24 0.23 -0.04 2.12 2.62 2hgkA8 VAL 54 HG13 0.30 -0.03 -0.09 -0.04 0.97 1.11 2hgkA8 VAL 54 HG23 0.60 0.01 0.01 -0.04 0.95 1.53 2hgkA8 LEU 55 H -0.29 0.60 0.04 -0.55 8.37 8.18 2hgkA8 LEU 55 HA -0.26 -0.01 0.21 -0.75 4.35 3.53 2hgkA8 LEU 55 HB2 -1.16 0.14 0.15 -0.04 1.64 0.73 2hgkA8 LEU 55 HB3 -0.34 0.11 0.33 -0.04 1.64 1.69 2hgkA8 LEU 55 HG -0.43 -0.03 0.01 -0.04 1.64 1.15 2hgkA8 LEU 55 HD13 -0.08 -0.02 -0.21 -0.04 0.93 0.57 2hgkA8 LEU 55 HD23 -0.30 -0.01 -0.00 -0.04 0.89 0.53 2hgkA8 ILE 56 H -0.04 0.52 0.03 -0.55 8.25 8.21 2hgkA8 ILE 56 HA 0.04 -0.01 0.25 -0.75 4.18 3.70 2hgkA8 ILE 56 HB 0.27 -0.00 0.08 -0.04 1.89 2.19 2hgkA8 ILE 56 HG12 0.10 -0.06 0.04 -0.04 1.49 1.54 2hgkA8 ILE 56 HG13 0.06 0.25 0.13 -0.04 1.21 1.62 2hgkA8 ILE 56 HG23 0.22 -0.01 -0.11 -0.04 0.93 0.99 2hgkA8 ILE 56 HD13 0.35 -0.01 -0.05 -0.04 0.88 1.12 2hgkA8 PRO 57 HA 0.07 0.02 0.44 -0.51 4.44 4.46 2hgkA8 PRO 57 HB2 -0.09 0.15 0.03 -0.04 2.28 2.32 2hgkA8 PRO 57 HB3 -0.12 -0.02 0.07 -0.04 2.02 1.91 2hgkA8 PRO 57 HG2 -0.08 0.37 -0.05 -0.04 2.03 2.23 2hgkA8 PRO 57 HG3 0.03 -0.04 0.00 -0.04 2.03 1.98 2hgkA8 PRO 57 HD2 0.04 0.20 -0.87 -0.04 3.68 3.00 2hgkA8 PRO 57 HD3 0.19 -0.01 -0.08 -0.04 3.65 3.70 2hgkA8 ARG 58 H -0.00 0.76 -0.12 -0.55 8.46 8.54 2hgkA8 ARG 58 HA -0.00 0.00 0.43 -0.75 4.34 4.01 2hgkA8 ARG 58 HB2 0.02 0.07 0.08 -0.04 1.90 2.04 2hgkA8 ARG 58 HB3 -0.01 0.06 0.05 -0.04 1.80 1.85 2hgkA8 ARG 58 HG2 0.02 -0.05 -0.09 -0.04 1.67 1.50 2hgkA8 ARG 58 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 2hgkA8 ARG 58 HD2 0.08 -0.01 -0.04 -0.04 3.22 3.20 2hgkA8 ARG 58 HD3 0.11 -0.00 -0.06 -0.04 3.22 3.22 2hgkA8 MET 59 H -0.01 0.82 -0.08 -0.55 8.47 8.66 2hgkA8 MET 59 HA -0.02 0.02 0.45 -0.75 4.52 4.22 2hgkA8 MET 59 HB2 -0.06 0.25 0.07 -0.04 2.15 2.37 2hgkA8 MET 59 HB3 -0.07 -0.03 -0.03 -0.04 2.03 1.86 2hgkA8 MET 59 HG2 -0.19 -0.04 -0.02 -0.04 2.63 2.34 2hgkA8 MET 59 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 2hgkA8 MET 59 HE3 -0.58 -0.01 -0.01 -0.04 2.10 1.46 2hgkA8 HIS 60 H 0.11 0.38 -0.56 -0.55 8.41 7.79 2hgkA8 HIS 60 HA -0.02 0.01 0.63 -0.75 4.63 4.49 2hgkA8 HIS 60 HB2 -0.03 0.40 0.26 -0.04 3.26 3.85 2hgkA8 HIS 60 HB3 -0.03 -0.06 0.02 -0.04 3.20 3.08 2hgkA8 HIS 60 HD2 -0.00 0.21 -0.13 -0.04 6.97 6.99 2hgkA8 HIS 60 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.68 2hgkA8 ASP 61 H 0.06 0.42 -0.15 -0.55 8.40 8.18 2hgkA8 ASP 61 HA 0.01 0.01 0.43 -0.75 4.63 4.32 2hgkA8 ASP 61 HB2 0.01 0.32 0.21 -0.04 2.71 3.21 2hgkA8 ASP 61 HB3 -0.00 -0.02 -0.01 -0.04 2.70 2.63 2hgkA8 LEU 62 H 0.01 0.21 -0.47 -0.55 8.37 7.57 2hgkA8 LEU 62 HA 0.01 0.09 0.37 -0.75 4.35 4.06 2hgkA8 LEU 62 HB2 0.03 -0.00 0.06 -0.04 1.64 1.68 2hgkA8 LEU 62 HB3 0.03 0.17 0.13 -0.04 1.64 1.94 2hgkA8 LEU 62 HG 0.13 0.01 -0.18 -0.04 1.64 1.56 2hgkA8 LEU 62 HD13 0.07 0.02 -0.10 -0.04 0.93 0.89 2hgkA8 LEU 62 HD23 0.22 -0.03 -0.01 -0.04 0.89 1.03 2hgkA8 LEU 63 H -0.02 0.28 -0.29 -0.55 8.37 7.79 2hgkA8 LEU 63 HA 0.04 0.08 0.58 -0.75 4.35 4.31 2hgkA8 LEU 63 HB2 -0.11 0.00 0.21 -0.04 1.64 1.71 2hgkA8 LEU 63 HB3 -0.04 -0.00 0.02 -0.04 1.64 1.57 2hgkA8 LEU 63 HG -0.08 0.33 0.08 -0.04 1.64 1.93 2hgkA8 LEU 63 HD13 -0.21 -0.02 -0.17 -0.04 0.93 0.49 2hgkA8 LEU 63 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.72 2hgkA8 ASP 64 H -0.01 0.75 0.20 -0.55 8.40 8.79 2hgkA8 ASP 64 HA -0.02 0.02 0.33 -0.75 4.63 4.20 2hgkA8 ASP 64 HB2 0.03 0.15 0.12 -0.04 2.71 2.96 2hgkA8 ASP 64 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 2hgkA8 ASN 65 H -0.05 0.25 -0.28 -0.55 8.53 7.90 2hgkA8 ASN 65 HA -0.06 0.08 0.53 -0.75 4.76 4.55 2hgkA8 ASN 65 HB2 -0.05 0.31 0.01 -0.04 2.88 3.12 2hgkA8 ASN 65 HB3 -0.05 -0.04 0.06 -0.04 2.79 2.72 2hgkA8 ASN 65 HD21 -0.02 0.11 0.06 -0.04 7.03 7.14 2hgkA8 ASN 65 HD22 -0.02 -0.09 0.03 -0.04 7.74 7.62 2hgkA8 LYS 66 H -0.18 0.08 -1.05 -0.55 8.42 6.71 2hgkA8 LYS 66 HA -0.88 0.04 0.39 -0.75 4.32 3.11 2hgkA8 LYS 66 HB2 -0.19 0.08 -0.26 -0.04 1.87 1.46 2hgkA8 LYS 66 HB3 -0.35 -0.09 0.15 -0.04 1.79 1.46 2hgkA8 LYS 66 HG2 -0.46 -0.16 0.07 -0.04 1.46 0.86 2hgkA8 LYS 66 HG3 -0.22 0.23 -0.02 -0.04 1.46 1.40 2hgkA8 LYS 66 HD2 -0.07 -0.03 0.00 -0.04 1.69 1.56 2hgkA8 LYS 66 HD3 -0.02 -0.14 0.01 -0.04 1.68 1.48 2hgkA8 LYS 66 HE2 -0.08 0.07 -0.09 -0.04 2.99 2.86 2hgkA8 LYS 66 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.83 2hgkA8 GLN 67 H -0.16 0.63 0.14 -0.55 8.47 8.53 2hgkA8 GLN 67 HA -0.05 0.18 0.83 -0.75 4.36 4.56 2hgkA8 GLN 67 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 2hgkA8 GLN 67 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 2hgkA8 GLN 67 HG2 -0.05 -0.02 -0.26 -0.04 2.40 2.02 2hgkA8 GLN 67 HG3 -0.02 -0.07 -0.08 -0.04 2.39 2.18 2hgkA8 GLN 67 HE21 -0.08 0.16 -0.83 -0.04 6.97 6.18 2hgkA8 GLN 67 HE22 -0.05 -0.09 -0.07 -0.04 7.69 7.44 2hgkA8 PRO 68 HA 0.20 0.01 0.45 -0.51 4.44 4.59 2hgkA8 PRO 68 HB2 -0.09 -0.00 0.07 -0.04 2.28 2.21 2hgkA8 PRO 68 HB3 -0.64 0.05 0.09 -0.04 2.02 1.48 2hgkA8 PRO 68 HG2 -0.14 0.01 0.09 -0.04 2.03 1.95 2hgkA8 PRO 68 HG3 -0.21 0.04 0.09 -0.04 2.03 1.92 2hgkA8 PRO 68 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 2hgkA8 PRO 68 HD3 -0.05 0.18 0.23 -0.04 3.65 3.97 2hgkA8 LEU 69 H 0.28 0.10 0.25 -0.55 8.37 8.46 2hgkA8 LEU 69 HA 0.24 0.11 0.47 -0.75 4.35 4.41 2hgkA8 LEU 69 HB2 0.13 0.06 0.17 -0.04 1.64 1.96 2hgkA8 LEU 69 HB3 0.41 -0.17 0.13 -0.04 1.64 1.96 2hgkA8 LEU 69 HG -0.09 0.06 0.13 -0.04 1.64 1.70 2hgkA8 LEU 69 HD13 -0.38 -0.05 -0.04 -0.04 0.93 0.42 2hgkA8 LEU 69 HD23 0.15 0.01 -0.05 -0.04 0.89 0.95 2hgkA8 PRO 70 HA 0.08 0.13 0.37 -0.51 4.44 4.51 2hgkA8 PRO 70 HB2 -0.04 -0.22 -0.08 -0.04 2.28 1.89 2hgkA8 PRO 70 HB3 0.02 0.09 0.06 -0.04 2.02 2.14 2hgkA8 PRO 70 HG2 -0.20 -0.01 0.04 -0.04 2.03 1.81 2hgkA8 PRO 70 HG3 0.01 0.11 0.08 -0.04 2.03 2.18 2hgkA8 PRO 70 HD2 0.35 -0.00 0.19 -0.04 3.68 4.17 2hgkA8 PRO 70 HD3 0.16 0.27 0.21 -0.04 3.65 4.25 2hgkA8 GLY 71 H 0.22 0.04 -0.35 -0.55 8.43 7.79 2hgkA8 GLY 71 HA2 0.14 0.22 -0.16 -0.51 4.01 3.70 2hgkA8 GLY 71 HA3 0.09 0.16 0.43 -0.51 4.01 4.19 2hgkA8 ALA 72 H 0.05 0.03 -0.50 -0.55 8.40 7.44 2hgkA8 ALA 72 HA 0.07 0.04 0.52 -0.75 4.34 4.21 2hgkA8 ALA 72 HB3 0.04 0.07 -0.06 -0.04 1.41 1.41 2hgkA8 PHE 73 H 0.10 0.20 0.03 -0.55 8.34 8.12 2hgkA8 PHE 73 HA -0.13 0.30 0.83 -0.75 4.62 4.86 2hgkA8 PHE 73 HB2 -0.97 0.00 -0.04 -0.04 3.15 2.10 2hgkA8 PHE 73 HB3 -0.41 -0.00 0.06 -0.04 3.06 2.67 2hgkA8 PHE 73 HD2 -0.08 0.04 0.04 -0.04 7.28 7.24 2hgkA8 PHE 73 HE2 0.15 0.02 0.01 -0.04 7.38 7.52 2hgkA8 PHE 73 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 2hgkA8 ALA 74 H -0.00 0.15 -0.24 -0.55 8.40 7.76 2hgkA8 ALA 74 HA -0.05 0.09 0.53 -0.75 4.34 4.16 2hgkA8 ALA 74 HB3 0.00 0.04 0.14 -0.04 1.41 1.54 2hgkA8 VAL 75 H -0.34 0.66 0.25 -0.55 8.24 8.26 2hgkA8 VAL 75 HA -0.07 0.16 0.69 -0.75 4.13 4.15 2hgkA8 VAL 75 HB -0.04 -0.04 0.14 -0.04 2.12 2.15 2hgkA8 VAL 75 HG13 -0.27 0.03 -0.08 -0.04 0.97 0.60 2hgkA8 VAL 75 HG23 -0.38 0.05 -0.00 -0.04 0.95 0.58 2hgkA8 ALA 76 H -0.06 0.06 -0.34 -0.55 8.40 7.51 2hgkA8 ALA 76 HA 0.04 0.07 0.38 -0.75 4.34 4.07 2hgkA8 ALA 76 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2hgkA8 PRO 77 HA 0.01 0.09 0.41 -0.51 4.44 4.44 2hgkA8 PRO 77 HB2 0.03 0.03 -0.02 -0.04 2.28 2.28 2hgkA8 PRO 77 HB3 0.01 0.07 0.04 -0.04 2.02 2.09 2hgkA8 PRO 77 HG2 0.01 0.14 0.04 -0.04 2.03 2.17 2hgkA8 PRO 77 HG3 0.01 0.05 0.03 -0.04 2.03 2.07 2hgkA8 PRO 77 HD2 -0.00 0.26 -0.27 -0.04 3.68 3.63 2hgkA8 PRO 77 HD3 0.00 0.06 -0.00 -0.04 3.65 3.67 2hgkA8 TYR 78 H 0.10 0.17 -0.35 -0.55 8.29 7.66 2hgkA8 TYR 78 HA -0.11 0.09 0.50 -0.75 4.56 4.29 2hgkA8 TYR 78 HB2 -0.16 0.01 0.08 -0.04 3.06 2.94 2hgkA8 TYR 78 HB3 -0.18 0.14 0.13 -0.04 2.98 3.02 2hgkA8 TYR 78 HD2 -0.28 0.03 -0.07 -0.04 7.15 6.79 2hgkA8 TYR 78 HE2 -0.44 0.02 -0.02 -0.04 6.85 6.37 2hgkA8 TYR 79 H 0.20 0.54 -0.09 -0.55 8.29 8.38 2hgkA8 TYR 79 HA -0.18 -0.01 0.39 -0.75 4.56 4.02 2hgkA8 TYR 79 HB2 0.00 0.11 0.15 -0.04 3.06 3.28 2hgkA8 TYR 79 HB3 -0.02 -0.00 -0.05 -0.04 2.98 2.86 2hgkA8 TYR 79 HD2 0.07 0.00 -0.03 -0.04 7.15 7.14 2hgkA8 TYR 79 HE2 0.24 0.03 0.03 -0.04 6.85 7.10 2hgkA8 GLU 80 H 0.01 0.52 -0.36 -0.55 8.60 8.22 2hgkA8 GLU 80 HA -0.02 0.03 0.40 -0.75 4.29 3.94 2hgkA8 GLU 80 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.13 2hgkA8 GLU 80 HB3 -0.05 0.21 0.10 -0.04 1.99 2.21 2hgkA8 GLU 80 HG2 -0.04 -0.00 -0.18 -0.04 2.34 2.08 2hgkA8 GLU 80 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 2hgkA8 MET 81 H -0.20 0.32 -0.31 -0.55 8.47 7.74 2hgkA8 MET 81 HA -0.15 0.05 0.53 -0.75 4.52 4.20 2hgkA8 MET 81 HB2 -0.42 0.14 0.17 -0.04 2.15 2.00 2hgkA8 MET 81 HB3 -0.22 -0.03 0.04 -0.04 2.03 1.77 2hgkA8 MET 81 HG2 -0.11 -0.04 0.01 -0.04 2.63 2.45 2hgkA8 MET 81 HG3 -0.14 0.12 0.09 -0.04 2.56 2.59 2hgkA8 MET 81 HE3 -0.17 0.00 0.05 -0.04 2.10 1.94 2hgkA8 ALA 82 H -0.48 0.47 0.01 -0.55 8.40 7.86 2hgkA8 ALA 82 HA -0.38 0.03 0.33 -0.75 4.34 3.57 2hgkA8 ALA 82 HB3 -0.67 -0.02 0.05 -0.04 1.41 0.72 2hgkA8 LEU 83 H -0.26 0.70 -0.16 -0.55 8.37 8.10 2hgkA8 LEU 83 HA -0.22 0.01 0.53 -0.75 4.35 3.92 2hgkA8 LEU 83 HB2 -0.08 0.15 0.10 -0.04 1.64 1.78 2hgkA8 LEU 83 HB3 -0.07 -0.06 0.12 -0.04 1.64 1.60 2hgkA8 LEU 83 HG -0.31 -0.04 0.03 -0.04 1.64 1.27 2hgkA8 LEU 83 HD13 0.16 -0.04 0.00 -0.04 0.93 1.01 2hgkA8 LEU 83 HD23 -0.18 -0.01 0.01 -0.04 0.89 0.66 2hgkA8 ALA 84 H -0.15 0.14 -0.68 -0.55 8.40 7.16 2hgkA8 ALA 84 HA -0.08 0.10 0.34 -0.75 4.34 3.94 2hgkA8 ALA 84 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 2hgkA8 THR 85 H -0.04 0.13 0.18 -0.55 8.28 8.01 2hgkA8 THR 85 HA -0.01 0.22 0.73 -0.75 4.39 4.58 2hgkA8 THR 85 HB -0.01 0.01 0.08 -0.04 4.32 4.36 2hgkA8 THR 85 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.13 2hgkA8 ASP 86 H -0.01 0.06 0.01 -0.55 8.40 7.91 2hgkA8 ASP 86 HA -0.00 0.08 0.40 -0.75 4.63 4.35 2hgkA8 ASP 86 HB2 0.00 0.07 0.04 -0.04 2.71 2.79 2hgkA8 ASP 86 HB3 0.01 0.02 0.11 -0.04 2.70 2.79 2hgkA8 HIS 87 H 0.06 0.16 -0.77 -0.55 8.41 7.31 2hgkA8 HIS 87 HA -0.03 0.21 0.93 -0.75 4.63 4.98 2hgkA8 HIS 87 HB2 -0.07 0.04 -0.05 -0.04 3.26 3.14 2hgkA8 HIS 87 HB3 -0.07 0.10 0.17 -0.04 3.20 3.36 2hgkA8 HIS 87 HD2 -0.06 -0.14 -0.25 -0.04 6.97 6.47 2hgkA8 HIS 87 HE1 -0.24 0.06 -0.01 -0.04 7.75 7.52 2hgkA8 PRO 88 HA -0.02 0.11 0.36 -0.51 4.44 4.39 2hgkA8 PRO 88 HB2 -0.06 0.00 -0.00 -0.04 2.28 2.18 2hgkA8 PRO 88 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 2hgkA8 PRO 88 HG2 -0.05 0.03 0.06 -0.04 2.03 2.02 2hgkA8 PRO 88 HG3 -0.03 0.12 0.05 -0.04 2.03 2.12 2hgkA8 PRO 88 HD2 -0.16 0.07 0.15 -0.04 3.68 3.70 2hgkA8 PRO 88 HD3 -0.05 0.33 -0.42 -0.04 3.65 3.48 2hgkA8 GLN 89 H -0.26 0.19 -0.40 -0.55 8.47 7.45 2hgkA8 GLN 89 HA -0.03 0.09 0.50 -0.75 4.36 4.16 2hgkA8 GLN 89 HB2 -0.29 0.07 -0.00 -0.04 2.15 1.89 2hgkA8 GLN 89 HB3 -0.09 -0.02 0.14 -0.04 2.02 2.01 2hgkA8 GLN 89 HG2 -0.05 0.00 0.01 -0.04 2.40 2.32 2hgkA8 GLN 89 HG3 -0.16 -0.01 0.00 -0.04 2.39 2.18 2hgkA8 GLN 89 HE21 0.04 -0.02 0.00 -0.04 6.97 6.95 2hgkA8 GLN 89 HE22 0.14 0.05 0.01 -0.04 7.69 7.84 2hgkA8 ARG 90 H 0.08 0.47 -0.66 -0.55 8.46 7.80 2hgkA8 ARG 90 HA 0.13 0.02 0.41 -0.75 4.34 4.15 2hgkA8 ARG 90 HB2 0.05 -0.08 0.05 -0.04 1.90 1.88 2hgkA8 ARG 90 HB3 0.09 0.27 0.14 -0.04 1.80 2.26 2hgkA8 ARG 90 HG2 0.03 0.04 0.07 -0.04 1.67 1.77 2hgkA8 ARG 90 HG3 0.03 -0.12 -0.19 -0.04 1.67 1.35 2hgkA8 ARG 90 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.08 2hgkA8 ARG 90 HD3 0.01 0.39 0.03 -0.04 3.22 3.61 2hgkA8 ALA 91 H 0.03 0.39 -0.27 -0.55 8.40 8.01 2hgkA8 ALA 91 HA 0.04 0.03 0.33 -0.75 4.34 3.97 2hgkA8 ALA 91 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 2hgkA8 LEU 92 H 0.03 0.36 -0.45 -0.55 8.37 7.77 2hgkA8 LEU 92 HA 0.04 0.05 0.43 -0.75 4.35 4.12 2hgkA8 LEU 92 HB2 0.01 0.16 0.13 -0.04 1.64 1.89 2hgkA8 LEU 92 HB3 0.04 -0.01 0.03 -0.04 1.64 1.67 2hgkA8 LEU 92 HG 0.01 -0.04 0.08 -0.04 1.64 1.65 2hgkA8 LEU 92 HD13 -0.02 0.01 0.04 -0.04 0.93 0.93 2hgkA8 LEU 92 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 2hgkA8 ILE 93 H 0.06 0.31 -0.13 -0.55 8.25 7.95 2hgkA8 ILE 93 HA 0.08 0.06 0.48 -0.75 4.18 4.05 2hgkA8 ILE 93 HB 0.14 0.13 0.13 -0.04 1.89 2.24 2hgkA8 ILE 93 HG12 0.10 -0.01 -0.02 -0.04 1.49 1.52 2hgkA8 ILE 93 HG13 0.07 0.04 0.06 -0.04 1.21 1.34 2hgkA8 ILE 93 HG23 0.15 -0.01 -0.04 -0.04 0.93 0.98 2hgkA8 ILE 93 HD13 0.08 0.01 -0.01 -0.04 0.88 0.92 2hgkA8 LEU 94 H 0.07 0.66 -0.07 -0.55 8.37 8.48 2hgkA8 LEU 94 HA 0.04 -0.02 0.40 -0.75 4.35 4.01 2hgkA8 LEU 94 HB2 0.04 0.06 0.10 -0.04 1.64 1.81 2hgkA8 LEU 94 HB3 0.04 -0.05 -0.04 -0.04 1.64 1.54 2hgkA8 LEU 94 HG 0.08 0.27 -0.08 -0.04 1.64 1.88 2hgkA8 LEU 94 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2hgkA8 LEU 94 HD23 0.11 -0.03 -0.11 -0.04 0.89 0.81 2hgkA8 ALA 95 H 0.04 0.68 -0.18 -0.55 8.40 8.39 2hgkA8 ALA 95 HA 0.04 -0.00 0.41 -0.75 4.34 4.03 2hgkA8 ALA 95 HB3 0.04 0.05 0.11 -0.04 1.41 1.56 2hgkA8 GLU 96 H 0.05 0.45 -0.26 -0.55 8.60 8.29 2hgkA8 GLU 96 HA 0.06 0.03 0.41 -0.75 4.29 4.03 2hgkA8 GLU 96 HB2 0.07 0.13 0.16 -0.04 2.09 2.41 2hgkA8 GLU 96 HB3 0.07 0.09 0.14 -0.04 1.99 2.24 2hgkA8 GLU 96 HG2 0.08 -0.02 0.00 -0.04 2.34 2.37 2hgkA8 GLU 96 HG3 0.07 -0.06 -0.04 -0.04 2.34 2.27 2hgkA8 LEU 97 H 0.04 0.59 -0.17 -0.55 8.37 8.29 2hgkA8 LEU 97 HA 0.10 0.02 0.47 -0.75 4.35 4.19 2hgkA8 LEU 97 HB2 -0.03 0.13 0.19 -0.04 1.64 1.89 2hgkA8 LEU 97 HB3 -0.06 -0.14 0.06 -0.04 1.64 1.46 2hgkA8 LEU 97 HG -0.06 0.24 0.07 -0.04 1.64 1.85 2hgkA8 LEU 97 HD13 -0.49 -0.03 -0.10 -0.04 0.93 0.26 2hgkA8 LEU 97 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2hgkA8 GLU 98 H 0.04 0.61 -0.19 -0.55 8.60 8.51 2hgkA8 GLU 98 HA 0.06 -0.05 0.53 -0.75 4.29 4.08 2hgkA8 GLU 98 HB2 0.04 0.17 0.17 -0.04 2.09 2.43 2hgkA8 GLU 98 HB3 0.04 -0.03 0.03 -0.04 1.99 1.98 2hgkA8 GLU 98 HG2 0.03 -0.13 0.02 -0.04 2.34 2.22 2hgkA8 GLU 98 HG3 0.03 0.31 0.05 -0.04 2.34 2.68 2hgkA8 LYS 99 H 0.06 0.60 -0.09 -0.55 8.42 8.44 2hgkA8 LYS 99 HA 0.05 0.03 0.49 -0.75 4.32 4.13 2hgkA8 LYS 99 HB2 0.05 0.12 0.22 -0.04 1.87 2.22 2hgkA8 LYS 99 HB3 0.04 -0.02 -0.05 -0.04 1.79 1.72 2hgkA8 LYS 99 HG2 0.03 -0.01 0.01 -0.04 1.46 1.44 2hgkA8 LYS 99 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 2hgkA8 LYS 99 HD2 0.04 -0.06 0.01 -0.04 1.69 1.63 2hgkA8 LYS 99 HD3 0.04 0.09 -0.08 -0.04 1.68 1.69 2hgkA8 LYS 99 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2hgkA8 LYS 99 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 2hgkA8 LEU 100 H 0.11 0.57 -0.22 -0.55 8.37 8.29 2hgkA8 LEU 100 HA 0.08 0.03 0.39 -0.75 4.35 4.09 2hgkA8 LEU 100 HB2 0.18 0.14 0.15 -0.04 1.64 2.06 2hgkA8 LEU 100 HB3 0.35 0.11 0.19 -0.04 1.64 2.24 2hgkA8 LEU 100 HG 0.67 -0.06 -0.06 -0.04 1.64 2.14 2hgkA8 LEU 100 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.92 2hgkA8 LEU 100 HD23 0.37 0.00 -0.01 -0.04 0.89 1.21 2hgkA8 ASP 101 H 0.23 0.70 -0.09 -0.55 8.40 8.70 2hgkA8 ASP 101 HA 0.51 -0.09 0.33 -0.75 4.63 4.63 2hgkA8 ASP 101 HB2 0.15 0.01 -0.19 -0.04 2.71 2.64 2hgkA8 ASP 101 HB3 0.12 0.18 0.14 -0.04 2.70 3.10 2hgkA8 ALA 102 H 0.12 0.61 -0.28 -0.55 8.40 8.30 2hgkA8 ALA 102 HA 0.07 0.00 0.35 -0.75 4.34 4.01 2hgkA8 ALA 102 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 2hgkA8 LEU 103 H 0.06 0.40 -0.51 -0.55 8.37 7.78 2hgkA8 LEU 103 HA -0.06 0.09 0.61 -0.75 4.35 4.24 2hgkA8 LEU 103 HB2 -0.20 0.19 0.16 -0.04 1.64 1.74 2hgkA8 LEU 103 HB3 -0.20 -0.06 0.03 -0.04 1.64 1.36 2hgkA8 LEU 103 HG -0.02 0.36 0.05 -0.04 1.64 1.99 2hgkA8 LEU 103 HD13 -0.07 -0.05 -0.23 -0.04 0.93 0.54 2hgkA8 LEU 103 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.72 2hgkA8 PHE 104 H 0.15 0.43 -0.05 -0.55 8.34 8.32 2hgkA8 PHE 104 HA -0.03 0.06 0.48 -0.75 4.62 4.38 2hgkA8 PHE 104 HB2 0.08 0.13 0.11 -0.04 3.15 3.42 2hgkA8 PHE 104 HB3 0.05 -0.31 -0.03 -0.04 3.06 2.73 2hgkA8 PHE 104 HD2 0.04 -0.00 -0.12 -0.04 7.28 7.16 2hgkA8 PHE 104 HE2 -0.11 0.02 -0.05 -0.04 7.38 7.20 2hgkA8 PHE 104 HZ -0.40 0.02 -0.02 -0.04 7.32 6.87 2hgkA8 ALA 105 H 0.13 0.46 -0.37 -0.55 8.40 8.07 2hgkA8 ALA 105 HA 0.06 0.09 0.47 -0.75 4.34 4.20 2hgkA8 ALA 105 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2hgkA8 ASP 106 H -0.02 0.27 -0.74 -0.55 8.40 7.37 2hgkA8 ASP 106 HA -0.05 0.12 0.67 -0.75 4.63 4.62 2hgkA8 ASP 106 HB2 -0.05 0.08 0.16 -0.04 2.71 2.86 2hgkA8 ASP 106 HB3 -0.09 0.16 0.17 -0.04 2.70 2.90 2hgkA8 ASP 107 H -0.06 0.27 -0.28 -0.55 8.40 7.78 2hgkA8 ASP 107 HA -0.11 0.16 0.85 -0.75 4.63 4.77 2hgkA8 ASP 107 HB2 -0.22 -0.07 0.09 -0.04 2.71 2.47 2hgkA8 ASP 107 HB3 -0.03 0.04 0.19 -0.04 2.70 2.86 2hgkA8 ALA 108 H -0.10 0.16 -0.75 -0.55 8.40 7.16 2hgkA8 ALA 108 HA -0.07 0.18 0.42 -0.75 4.34 4.12 2hgkA8 ALA 108 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2hgkA8 SER 109 H -0.03 0.24 0.10 -0.55 8.46 8.22 2hgkA8 SER 109 HA -0.14 -0.20 0.39 -0.75 4.49 3.79 2hgkA8 SER 109 HB2 0.08 -0.01 0.13 -0.04 3.95 4.11 2hgkA8 SER 109 HB3 0.16 0.24 -0.05 -0.04 3.93 4.24 2hgkA8 LEU 110 H -0.15 0.49 -0.67 -0.55 8.37 7.49 2hgkA8 LEU 110 HA -0.08 0.25 0.76 -0.75 4.35 4.53 2hgkA8 LEU 110 HB2 -0.07 0.05 -0.09 -0.04 1.64 1.48 2hgkA8 LEU 110 HB3 -0.04 0.02 0.07 -0.04 1.64 1.65 2hgkA8 LEU 110 HG -0.03 -0.14 -0.34 -0.04 1.64 1.10 2hgkA8 LEU 110 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.86 2hgkA8 LEU 110 HD23 0.01 0.07 -0.15 -0.04 0.89 0.77 2hgkA8 GLU 111 H -0.24 0.01 -0.03 -0.55 8.60 7.79 2hgkA8 GLU 111 HA -0.24 0.25 0.90 -0.75 4.29 4.45 2hgkA8 GLU 111 HB2 -0.26 0.07 0.02 -0.04 2.09 1.88 2hgkA8 GLU 111 HB3 -0.56 -0.01 0.17 -0.04 1.99 1.55 2hgkA8 GLU 111 HG2 -0.55 -0.05 -0.26 -0.04 2.34 1.44 2hgkA8 GLU 111 HG3 -0.21 0.01 0.02 -0.04 2.34 2.11 2hgkA8 HIS 112 H -0.30 0.00 0.04 -0.55 8.41 7.61 2hgkA8 HIS 112 HA -0.10 0.09 0.38 -0.75 4.63 4.26 2hgkA8 HIS 112 HB2 0.07 -0.14 0.16 -0.04 3.26 3.32 2hgkA8 HIS 112 HB3 0.07 -0.01 0.03 -0.04 3.20 3.25 2hgkA8 HIS 112 HD2 0.03 -0.00 -0.02 -0.04 6.97 6.94 2hgkA8 HIS 112 HE1 0.01 0.03 0.04 -0.04 7.75 7.79 2hgkA8 HIS 113 H -0.11 0.26 0.29 -0.55 8.41 8.31 2hgkA8 HIS 113 HA -0.00 0.26 0.51 -0.75 4.63 4.64 2hgkA8 HIS 113 HB2 -0.22 -0.04 0.11 -0.04 3.26 3.07 2hgkA8 HIS 113 HB3 -0.09 0.01 0.11 -0.04 3.20 3.18 2hgkA8 HIS 113 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.88 2hgkA8 HIS 113 HE1 -0.05 0.00 0.03 -0.04 7.75 7.69 2hgkA8 HIS 114 H -0.14 -0.01 -0.12 -0.55 8.41 7.59 2hgkA8 HIS 114 HA -0.02 0.18 0.75 -0.75 4.63 4.79 2hgkA8 HIS 114 HB2 -0.24 -0.04 0.01 -0.04 3.26 2.95 2hgkA8 HIS 114 HB3 -0.18 0.03 0.12 -0.04 3.20 3.12 2hgkA8 HIS 114 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.97 2hgkA8 HIS 114 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2hgkA8 HIS 115 H 0.06 0.00 -0.63 -0.55 8.41 7.30 2hgkA8 HIS 115 HA -0.05 0.20 0.58 -0.75 4.63 4.61 2hgkA8 HIS 115 HB2 0.04 -0.05 0.03 -0.04 3.26 3.24 2hgkA8 HIS 115 HB3 -0.12 -0.13 0.14 -0.04 3.20 3.05 2hgkA8 HIS 115 HD2 -0.06 0.08 0.06 -0.04 6.97 7.00 2hgkA8 HIS 115 HE1 -0.08 -0.00 -0.04 -0.04 7.75 7.59 2hgkA8 HIS 116 H -0.24 0.14 -0.00 -0.55 8.41 7.76 2hgkA8 HIS 116 HA 0.09 0.27 0.56 -0.75 4.63 4.80 2hgkA8 HIS 116 HB2 0.07 0.01 0.22 -0.04 3.26 3.53 2hgkA8 HIS 116 HB3 0.08 0.07 0.05 -0.04 3.20 3.36 2hgkA8 HIS 116 HD2 0.06 0.02 0.04 -0.04 6.97 7.04 2hgkA8 HIS 116 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.72 2hgkA8 HIS 117 H 0.19 0.23 -0.18 -0.55 8.41 8.11 2hgkA8 HIS 117 HA 0.09 0.03 0.26 -0.75 4.63 4.25 2hgkA8 HIS 117 HB2 0.09 0.18 -0.16 -0.04 3.26 3.33 2hgkA8 HIS 117 HB3 0.03 -0.05 -0.04 -0.04 3.20 3.10 2hgkA8 HIS 117 HD2 0.08 -0.07 0.02 -0.04 6.97 6.95 2hgkA8 HIS 117 HE1 0.07 0.16 0.03 -0.04 7.75 7.96