============================================================================= 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 -14.472 -3.583 1.945 -99.200 -91.000 HIS 21 0.900 9.840 11.256 2.090 -99.200 -91.000 HIS 23 0.900 10.706 6.249 -3.804 -99.200 -91.000 TRP 24 1.040 2.602 10.325 -8.551 -99.200 -91.000 TRP6 24 1.020 1.366 8.468 -7.781 -99.200 -91.000 HIS 32 0.900 11.291 -5.849 -20.676 -99.200 -91.000 PHE 34 1.000 2.815 -3.052 -15.445 -99.200 -91.000 PHE 40 1.000 5.807 -8.249 -3.355 -99.200 -91.000 PHE 41 1.000 5.170 -5.829 -11.672 -99.200 -91.000 TRP 50 1.040 3.170 -5.266 -6.780 -99.200 -91.000 TRP6 50 1.020 2.251 -5.389 -4.612 -99.200 -91.000 TRP 53 1.040 3.013 2.118 -12.571 -99.200 -91.000 TRP6 53 1.020 2.189 3.977 -13.766 -99.200 -91.000 HIS 60 0.900 -7.509 3.904 -5.261 -99.200 -91.000 PHE 73 1.000 -1.457 -6.625 0.514 -99.200 -91.000 TYR 78 0.840 9.279 -9.042 -0.900 -99.200 -91.000 TYR 79 0.840 7.542 -3.373 -0.606 -99.200 -91.000 HIS 87 0.900 16.435 6.059 3.091 -99.200 -91.000 PHE 104 1.000 -5.423 -5.245 1.874 -99.200 -91.000 HIS 112 0.900 -19.708 -18.198 10.903 -99.200 -91.000 HIS 113 0.900 -28.234 -17.610 12.231 -99.200 -91.000 HIS 114 0.900 -28.041 -24.776 13.802 -99.200 -91.000 HIS 115 0.900 -19.812 -22.039 14.521 -99.200 -91.000 HIS 116 0.900 -21.123 -29.734 12.293 -99.200 -91.000 HIS 117 0.900 -25.612 -23.043 6.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgkA3 MET 1 HA -0.23 0.10 0.23 -0.75 4.52 3.87 2hgkA3 MET 1 HB2 -0.03 -0.07 0.07 -0.04 2.15 2.07 2hgkA3 MET 1 HB3 0.04 0.03 -0.02 -0.04 2.03 2.04 2hgkA3 MET 1 HG2 0.08 0.06 0.03 -0.04 2.63 2.77 2hgkA3 MET 1 HG3 -0.01 -0.02 0.05 -0.04 2.56 2.54 2hgkA3 MET 1 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 2hgkA3 THR 2 H -0.11 0.23 0.12 -0.55 8.28 7.97 2hgkA3 THR 2 HA -0.06 0.05 0.32 -0.75 4.39 3.95 2hgkA3 THR 2 HB -0.08 0.02 0.06 -0.04 4.32 4.29 2hgkA3 THR 2 HG23 -0.04 -0.00 0.00 -0.04 1.22 1.14 2hgkA3 THR 3 H -0.21 0.17 -0.18 -0.55 8.28 7.52 2hgkA3 THR 3 HA -0.11 -0.01 0.33 -0.75 4.39 3.85 2hgkA3 THR 3 HB -0.27 0.10 0.11 -0.04 4.32 4.22 2hgkA3 THR 3 HG23 -0.14 0.09 0.08 -0.04 1.22 1.21 2hgkA3 HIS 4 H -0.36 0.40 -0.40 -0.55 8.41 7.50 2hgkA3 HIS 4 HA -0.15 0.06 0.31 -0.75 4.63 4.10 2hgkA3 HIS 4 HB2 -0.06 0.06 0.16 -0.04 3.26 3.39 2hgkA3 HIS 4 HB3 -0.08 -0.01 0.11 -0.04 3.20 3.17 2hgkA3 HIS 4 HD2 -0.15 -0.10 0.02 -0.04 6.97 6.70 2hgkA3 HIS 4 HE1 -0.04 -0.12 -0.07 -0.04 7.75 7.48 2hgkA3 ASP 5 H 0.00 0.36 -0.15 -0.55 8.40 8.07 2hgkA3 ASP 5 HA -0.01 0.06 0.43 -0.75 4.63 4.36 2hgkA3 ASP 5 HB2 0.00 0.03 0.13 -0.04 2.71 2.84 2hgkA3 ASP 5 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 2hgkA3 ARG 6 H -0.05 0.32 -0.23 -0.55 8.46 7.95 2hgkA3 ARG 6 HA -0.03 0.02 0.48 -0.75 4.34 4.06 2hgkA3 ARG 6 HB2 -0.06 0.17 0.14 -0.04 1.90 2.11 2hgkA3 ARG 6 HB3 -0.03 -0.04 0.05 -0.04 1.80 1.74 2hgkA3 ARG 6 HG2 -0.03 -0.05 -0.01 -0.04 1.67 1.55 2hgkA3 ARG 6 HG3 -0.05 0.16 0.04 -0.04 1.67 1.78 2hgkA3 ARG 6 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.12 2hgkA3 ARG 6 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.07 2hgkA3 VAL 7 H -0.08 0.73 -0.04 -0.55 8.24 8.30 2hgkA3 VAL 7 HA -0.07 -0.00 0.48 -0.75 4.13 3.79 2hgkA3 VAL 7 HB -0.14 0.18 0.14 -0.04 2.12 2.27 2hgkA3 VAL 7 HG13 -0.21 -0.02 -0.09 -0.04 0.97 0.61 2hgkA3 VAL 7 HG23 -0.27 0.08 -0.04 -0.04 0.95 0.68 2hgkA3 ARG 8 H -0.08 0.49 -0.25 -0.55 8.46 8.08 2hgkA3 ARG 8 HA -0.24 0.02 0.38 -0.75 4.34 3.76 2hgkA3 ARG 8 HB2 -0.08 0.14 0.16 -0.04 1.90 2.09 2hgkA3 ARG 8 HB3 -0.04 0.11 0.11 -0.04 1.80 1.94 2hgkA3 ARG 8 HG2 -0.04 -0.08 0.00 -0.04 1.67 1.51 2hgkA3 ARG 8 HG3 -0.14 0.01 0.04 -0.04 1.67 1.54 2hgkA3 ARG 8 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.25 2hgkA3 ARG 8 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2hgkA3 LEU 9 H -0.04 0.43 -0.22 -0.55 8.37 7.99 2hgkA3 LEU 9 HA -0.01 0.02 0.45 -0.75 4.35 4.05 2hgkA3 LEU 9 HB2 -0.02 0.14 0.15 -0.04 1.64 1.88 2hgkA3 LEU 9 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.57 2hgkA3 LEU 9 HG -0.02 0.41 0.17 -0.04 1.64 2.16 2hgkA3 LEU 9 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2hgkA3 LEU 9 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.81 2hgkA3 GLN 10 H -0.03 0.57 -0.21 -0.55 8.47 8.25 2hgkA3 GLN 10 HA 0.00 -0.01 0.43 -0.75 4.36 4.03 2hgkA3 GLN 10 HB2 -0.00 0.13 0.14 -0.04 2.15 2.38 2hgkA3 GLN 10 HB3 0.01 0.13 0.17 -0.04 2.02 2.28 2hgkA3 GLN 10 HG2 0.03 -0.05 0.05 -0.04 2.40 2.39 2hgkA3 GLN 10 HG3 0.05 0.01 -0.04 -0.04 2.39 2.37 2hgkA3 GLN 10 HE21 0.05 0.01 0.03 -0.04 6.97 7.02 2hgkA3 GLN 10 HE22 0.07 -0.06 -0.09 -0.04 7.69 7.56 2hgkA3 LEU 11 H -0.03 0.66 -0.14 -0.55 8.37 8.31 2hgkA3 LEU 11 HA 0.03 -0.01 0.40 -0.75 4.35 4.01 2hgkA3 LEU 11 HB2 -0.12 0.22 0.16 -0.04 1.64 1.86 2hgkA3 LEU 11 HB3 0.01 -0.09 0.03 -0.04 1.64 1.54 2hgkA3 LEU 11 HG -0.08 0.32 0.09 -0.04 1.64 1.94 2hgkA3 LEU 11 HD13 -0.30 0.03 -0.04 -0.04 0.93 0.58 2hgkA3 LEU 11 HD23 0.03 -0.04 -0.01 -0.04 0.89 0.83 2hgkA3 GLN 12 H -0.00 0.46 -0.28 -0.55 8.47 8.11 2hgkA3 GLN 12 HA 0.00 0.01 0.41 -0.75 4.36 4.04 2hgkA3 GLN 12 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 2hgkA3 GLN 12 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.97 2hgkA3 GLN 12 HG2 0.08 -0.06 0.02 -0.04 2.40 2.39 2hgkA3 GLN 12 HG3 0.09 0.17 0.08 -0.04 2.39 2.69 2hgkA3 GLN 12 HE21 0.11 -0.02 -0.02 -0.04 6.97 7.00 2hgkA3 GLN 12 HE22 0.06 -0.02 -0.03 -0.04 7.69 7.66 2hgkA3 ALA 13 H -0.01 0.54 -0.20 -0.55 8.40 8.19 2hgkA3 ALA 13 HA -0.02 0.03 0.59 -0.75 4.34 4.19 2hgkA3 ALA 13 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2hgkA3 LEU 14 H 0.02 0.80 -0.01 -0.55 8.37 8.62 2hgkA3 LEU 14 HA 0.03 0.00 0.49 -0.75 4.35 4.12 2hgkA3 LEU 14 HB2 0.05 0.04 0.09 -0.04 1.64 1.78 2hgkA3 LEU 14 HB3 0.05 0.14 0.16 -0.04 1.64 1.95 2hgkA3 LEU 14 HG 0.08 -0.03 -0.21 -0.04 1.64 1.44 2hgkA3 LEU 14 HD13 0.04 -0.02 0.02 -0.04 0.93 0.92 2hgkA3 LEU 14 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.86 2hgkA3 GLU 15 H 0.01 0.61 -0.20 -0.55 8.60 8.47 2hgkA3 GLU 15 HA 0.05 -0.01 0.41 -0.75 4.29 3.99 2hgkA3 GLU 15 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 2hgkA3 GLU 15 HB3 -0.13 0.22 0.16 -0.04 1.99 2.20 2hgkA3 GLU 15 HG2 -0.58 -0.03 -0.24 -0.04 2.34 1.46 2hgkA3 GLU 15 HG3 -0.96 -0.05 0.02 -0.04 2.34 1.31 2hgkA3 ALA 16 H -0.07 0.40 -0.36 -0.55 8.40 7.83 2hgkA3 ALA 16 HA -0.13 0.01 0.38 -0.75 4.34 3.84 2hgkA3 ALA 16 HB3 -0.07 0.06 0.13 -0.04 1.41 1.49 2hgkA3 LEU 17 H -0.01 0.48 -0.23 -0.55 8.37 8.06 2hgkA3 LEU 17 HA -0.05 0.01 0.39 -0.75 4.35 3.95 2hgkA3 LEU 17 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 2hgkA3 LEU 17 HB3 0.05 0.14 0.16 -0.04 1.64 1.95 2hgkA3 LEU 17 HG 0.09 -0.04 0.02 -0.04 1.64 1.67 2hgkA3 LEU 17 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2hgkA3 LEU 17 HD23 0.17 -0.02 -0.24 -0.04 0.89 0.76 2hgkA3 LEU 18 H 0.06 0.62 -0.16 -0.55 8.37 8.35 2hgkA3 LEU 18 HA 0.19 0.03 0.39 -0.75 4.35 4.20 2hgkA3 LEU 18 HB2 0.25 0.13 0.03 -0.04 1.64 2.01 2hgkA3 LEU 18 HB3 0.34 -0.03 -0.16 -0.04 1.64 1.75 2hgkA3 LEU 18 HG 0.12 0.26 0.02 -0.04 1.64 2.00 2hgkA3 LEU 18 HD13 0.24 -0.01 -0.10 -0.04 0.93 1.03 2hgkA3 LEU 18 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 2hgkA3 ARG 19 H 0.01 0.67 -0.23 -0.55 8.46 8.37 2hgkA3 ARG 19 HA 0.10 -0.09 0.35 -0.75 4.34 3.94 2hgkA3 ARG 19 HB2 -0.25 -0.00 0.07 -0.04 1.90 1.68 2hgkA3 ARG 19 HB3 -0.11 0.16 0.24 -0.04 1.80 2.04 2hgkA3 ARG 19 HG2 -0.07 0.03 -0.23 -0.04 1.67 1.35 2hgkA3 ARG 19 HG3 -0.09 -0.06 0.01 -0.04 1.67 1.48 2hgkA3 ARG 19 HD2 -0.25 -0.02 -0.03 -0.04 3.22 2.88 2hgkA3 ARG 19 HD3 -0.16 0.00 -0.00 -0.04 3.22 3.02 2hgkA3 GLU 20 H -0.09 0.56 -0.28 -0.55 8.60 8.24 2hgkA3 GLU 20 HA -0.10 0.01 0.44 -0.75 4.29 3.89 2hgkA3 GLU 20 HB2 -0.60 0.19 0.16 -0.04 2.09 1.80 2hgkA3 GLU 20 HB3 -0.36 -0.08 0.05 -0.04 1.99 1.55 2hgkA3 GLU 20 HG2 -0.12 -0.07 0.04 -0.04 2.34 2.15 2hgkA3 GLU 20 HG3 -0.13 0.43 0.11 -0.04 2.34 2.70 2hgkA3 HIS 21 H -0.05 0.34 -0.34 -0.55 8.41 7.82 2hgkA3 HIS 21 HA 0.10 0.14 0.59 -0.75 4.63 4.70 2hgkA3 HIS 21 HB2 0.13 0.02 0.12 -0.04 3.26 3.50 2hgkA3 HIS 21 HB3 0.16 -0.05 0.17 -0.04 3.20 3.44 2hgkA3 HIS 21 HD2 0.02 0.01 -0.04 -0.04 6.97 6.92 2hgkA3 HIS 21 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 2hgkA3 GLN 22 H 0.12 0.34 -0.66 -0.55 8.47 7.73 2hgkA3 GLN 22 HA 0.14 0.04 0.29 -0.75 4.36 4.06 2hgkA3 GLN 22 HB2 0.10 0.17 -0.08 -0.04 2.15 2.29 2hgkA3 GLN 22 HB3 0.07 -0.07 0.18 -0.04 2.02 2.16 2hgkA3 GLN 22 HG2 0.07 0.04 0.01 -0.04 2.40 2.48 2hgkA3 GLN 22 HG3 0.10 0.03 -0.23 -0.04 2.39 2.26 2hgkA3 GLN 22 HE21 0.05 0.04 0.01 -0.04 6.97 7.02 2hgkA3 GLN 22 HE22 0.04 -0.04 0.00 -0.04 7.69 7.65 2hgkA3 HIS 23 H 0.31 0.69 -0.31 -0.55 8.41 8.56 2hgkA3 HIS 23 HA 0.12 0.21 0.64 -0.75 4.63 4.85 2hgkA3 HIS 23 HB2 0.19 0.04 0.06 -0.04 3.26 3.51 2hgkA3 HIS 23 HB3 0.18 -0.07 0.13 -0.04 3.20 3.39 2hgkA3 HIS 23 HD2 0.14 0.24 -0.02 -0.04 6.97 7.28 2hgkA3 HIS 23 HE1 0.07 -0.06 -0.00 -0.04 7.75 7.72 2hgkA3 TRP 24 H 0.33 0.14 -0.67 -0.55 7.97 7.23 2hgkA3 TRP 24 HA 0.12 0.15 0.71 -0.75 4.62 4.85 2hgkA3 TRP 24 HB2 0.08 -0.02 -0.09 -0.04 3.23 3.16 2hgkA3 TRP 24 HB3 0.06 0.03 -0.05 -0.04 3.23 3.23 2hgkA3 TRP 24 HD1 0.06 0.00 0.00 -0.04 7.22 7.25 2hgkA3 TRP 24 HE1 0.08 -0.00 0.02 -0.04 10.20 10.26 2hgkA3 TRP 24 HE3 0.12 0.03 -0.02 -0.04 7.59 7.68 2hgkA3 TRP 24 HZ2 0.06 0.01 0.01 -0.04 7.44 7.48 2hgkA3 TRP 24 HZ3 0.09 -0.05 0.03 -0.04 7.13 7.15 2hgkA3 TRP 24 HH2 0.03 0.01 0.01 -0.04 7.19 7.20 2hgkA3 ARG 25 H 0.07 0.20 -0.42 -0.55 8.46 7.76 2hgkA3 ARG 25 HA -0.11 0.13 0.87 -0.75 4.34 4.47 2hgkA3 ARG 25 HB2 -0.03 0.18 0.16 -0.04 1.90 2.16 2hgkA3 ARG 25 HB3 -0.05 -0.02 -0.05 -0.04 1.80 1.64 2hgkA3 ARG 25 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 2hgkA3 ARG 25 HG3 0.09 -0.10 -0.23 -0.04 1.67 1.39 2hgkA3 ARG 25 HD2 0.04 0.07 0.04 -0.04 3.22 3.33 2hgkA3 ARG 25 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 2hgkA3 ASN 26 H -0.25 0.19 0.04 -0.55 8.53 7.97 2hgkA3 ASN 26 HA -0.17 0.15 0.72 -0.75 4.76 4.70 2hgkA3 ASN 26 HB2 -0.53 -0.03 -0.01 -0.04 2.88 2.27 2hgkA3 ASN 26 HB3 -0.41 0.05 -0.12 -0.04 2.79 2.27 2hgkA3 ASN 26 HD21 -0.34 0.02 -0.14 -0.04 7.03 6.53 2hgkA3 ASN 26 HD22 -0.55 -0.01 -0.02 -0.04 7.74 7.12 2hgkA3 ASP 27 H -0.13 0.17 0.06 -0.55 8.40 7.95 2hgkA3 ASP 27 HA -0.11 0.04 0.51 -0.75 4.63 4.31 2hgkA3 ASP 27 HB2 -0.08 0.03 0.09 -0.04 2.71 2.70 2hgkA3 ASP 27 HB3 -0.08 0.00 0.19 -0.04 2.70 2.77 2hgkA3 GLU 28 H -0.13 0.19 0.21 -0.55 8.60 8.33 2hgkA3 GLU 28 HA -0.11 0.03 0.33 -0.75 4.29 3.78 2hgkA3 GLU 28 HB2 -0.08 0.19 0.09 -0.04 2.09 2.26 2hgkA3 GLU 28 HB3 -0.07 -0.04 0.07 -0.04 1.99 1.91 2hgkA3 GLU 28 HG2 -0.06 0.01 0.01 -0.04 2.34 2.26 2hgkA3 GLU 28 HG3 -0.06 -0.05 -0.21 -0.04 2.34 1.98 2hgkA3 PRO 29 HA -0.38 0.09 0.42 -0.51 4.44 4.05 2hgkA3 PRO 29 HB2 -0.35 -0.00 0.16 -0.04 2.28 2.05 2hgkA3 PRO 29 HB3 -0.91 0.04 0.03 -0.04 2.02 1.14 2hgkA3 PRO 29 HG2 -0.35 0.02 0.09 -0.04 2.03 1.74 2hgkA3 PRO 29 HG3 -0.50 0.04 -0.00 -0.04 2.03 1.53 2hgkA3 PRO 29 HD2 -0.18 0.07 0.13 -0.04 3.68 3.66 2hgkA3 PRO 29 HD3 -0.21 0.15 0.15 -0.04 3.65 3.70 2hgkA3 GLN 30 H -0.14 0.32 0.27 -0.55 8.47 8.37 2hgkA3 GLN 30 HA 0.00 0.25 0.83 -0.75 4.36 4.69 2hgkA3 GLN 30 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 2hgkA3 GLN 30 HB3 0.06 -0.12 0.10 -0.04 2.02 2.01 2hgkA3 GLN 30 HG2 -0.03 0.01 -0.12 -0.04 2.40 2.23 2hgkA3 GLN 30 HG3 -0.06 0.22 -0.23 -0.04 2.39 2.28 2hgkA3 GLN 30 HE21 -0.06 0.04 -0.01 -0.04 6.97 6.90 2hgkA3 GLN 30 HE22 0.04 -0.13 0.01 -0.04 7.69 7.57 2hgkA3 PRO 31 HA 0.36 0.14 0.52 -0.51 4.44 4.96 2hgkA3 PRO 31 HB2 0.11 0.03 -0.03 -0.04 2.28 2.35 2hgkA3 PRO 31 HB3 0.10 0.07 0.09 -0.04 2.02 2.25 2hgkA3 PRO 31 HG2 0.06 0.05 0.07 -0.04 2.03 2.18 2hgkA3 PRO 31 HG3 0.08 0.09 0.06 -0.04 2.03 2.22 2hgkA3 PRO 31 HD2 0.06 0.07 0.23 -0.04 3.68 4.00 2hgkA3 PRO 31 HD3 0.05 0.27 0.22 -0.04 3.65 4.16 2hgkA3 HIS 32 H 0.16 0.12 -0.30 -0.55 8.41 7.85 2hgkA3 HIS 32 HA 0.05 0.09 0.35 -0.75 4.63 4.37 2hgkA3 HIS 32 HB2 0.01 0.01 0.06 -0.04 3.26 3.31 2hgkA3 HIS 32 HB3 -0.02 0.04 -0.01 -0.04 3.20 3.17 2hgkA3 HIS 32 HD2 -0.02 0.06 -0.08 -0.04 6.97 6.89 2hgkA3 HIS 32 HE1 0.02 0.00 -0.00 -0.04 7.75 7.72 2hgkA3 GLN 33 H -0.03 0.33 -0.55 -0.55 8.47 7.67 2hgkA3 GLN 33 HA -0.24 0.05 0.46 -0.75 4.36 3.87 2hgkA3 GLN 33 HB2 -0.64 0.15 0.11 -0.04 2.15 1.72 2hgkA3 GLN 33 HB3 -0.80 0.01 -0.01 -0.04 2.02 1.18 2hgkA3 GLN 33 HG2 -0.22 0.02 0.03 -0.04 2.40 2.18 2hgkA3 GLN 33 HG3 -0.16 -0.12 0.13 -0.04 2.39 2.20 2hgkA3 GLN 33 HE21 -0.20 0.08 -0.01 -0.04 6.97 6.80 2hgkA3 GLN 33 HE22 -0.34 -0.08 -0.15 -0.04 7.69 7.08 2hgkA3 PHE 34 H 0.03 0.28 -0.31 -0.55 8.34 7.78 2hgkA3 PHE 34 HA 0.06 0.16 0.31 -0.75 4.62 4.39 2hgkA3 PHE 34 HB2 0.03 0.10 0.03 -0.04 3.15 3.27 2hgkA3 PHE 34 HB3 0.13 -0.01 0.06 -0.04 3.06 3.19 2hgkA3 PHE 34 HD2 0.14 0.00 0.03 -0.04 7.28 7.41 2hgkA3 PHE 34 HE2 0.18 0.00 -0.09 -0.04 7.38 7.43 2hgkA3 PHE 34 HZ 0.57 0.01 -0.09 -0.04 7.32 7.77 2hgkA3 ASN 35 H 0.01 0.16 -0.73 -0.55 8.53 7.42 2hgkA3 ASN 35 HA 0.09 0.06 0.44 -0.75 4.76 4.60 2hgkA3 ASN 35 HB2 0.00 -0.04 0.08 -0.04 2.88 2.88 2hgkA3 ASN 35 HB3 -0.21 0.09 0.05 -0.04 2.79 2.69 2hgkA3 ASN 35 HD21 0.14 -0.03 -0.01 -0.04 7.03 7.10 2hgkA3 ASN 35 HD22 0.09 -0.03 -0.01 -0.04 7.74 7.75 2hgkA3 SER 36 H 0.00 0.28 -0.23 -0.55 8.46 7.96 2hgkA3 SER 36 HA 0.04 0.07 0.77 -0.75 4.49 4.62 2hgkA3 SER 36 HB2 0.00 0.06 0.11 -0.04 3.95 4.07 2hgkA3 SER 36 HB3 0.15 0.13 0.23 -0.04 3.93 4.39 2hgkA3 THR 37 H 0.06 0.20 0.11 -0.55 8.28 8.09 2hgkA3 THR 37 HA 0.13 0.23 0.26 -0.75 4.39 4.27 2hgkA3 THR 37 HB 0.07 0.10 0.06 -0.04 4.32 4.52 2hgkA3 THR 37 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.17 2hgkA3 GLN 38 H 0.01 0.01 -0.99 -0.55 8.47 6.95 2hgkA3 GLN 38 HA -0.11 0.16 0.49 -0.75 4.36 4.14 2hgkA3 GLN 38 HB2 -0.06 -0.16 0.09 -0.04 2.15 1.98 2hgkA3 GLN 38 HB3 -0.09 0.02 0.09 -0.04 2.02 2.00 2hgkA3 GLN 38 HG2 -0.03 0.11 0.01 -0.04 2.40 2.45 2hgkA3 GLN 38 HG3 0.00 -0.02 -0.03 -0.04 2.39 2.31 2hgkA3 GLN 38 HE21 -0.02 0.08 0.01 -0.04 6.97 7.00 2hgkA3 GLN 38 HE22 0.00 0.06 -0.02 -0.04 7.69 7.70 2hgkA3 PRO 39 HA -0.55 0.15 0.31 -0.51 4.44 3.85 2hgkA3 PRO 39 HB2 -0.63 0.01 -0.02 -0.04 2.28 1.60 2hgkA3 PRO 39 HB3 -0.58 0.06 0.11 -0.04 2.02 1.58 2hgkA3 PRO 39 HG2 -0.19 0.04 0.09 -0.04 2.03 1.92 2hgkA3 PRO 39 HG3 -0.22 0.10 0.11 -0.04 2.03 1.98 2hgkA3 PRO 39 HD2 -0.15 0.03 0.19 -0.04 3.68 3.71 2hgkA3 PRO 39 HD3 -0.15 0.17 0.27 -0.04 3.65 3.90 2hgkA3 PHE 40 H -0.33 -0.09 -0.47 -0.55 8.34 6.91 2hgkA3 PHE 40 HA -0.83 0.26 0.81 -0.75 4.62 4.11 2hgkA3 PHE 40 HB2 -0.27 -0.07 -0.02 -0.04 3.15 2.75 2hgkA3 PHE 40 HB3 -0.10 0.03 0.18 -0.04 3.06 3.13 2hgkA3 PHE 40 HD2 -0.41 -0.02 -0.05 -0.04 7.28 6.77 2hgkA3 PHE 40 HE2 -0.49 -0.02 -0.03 -0.04 7.38 6.80 2hgkA3 PHE 40 HZ -0.63 -0.00 -0.02 -0.04 7.32 6.63 2hgkA3 PHE 41 H -0.49 0.32 -0.23 -0.55 8.34 7.38 2hgkA3 PHE 41 HA 0.01 0.04 0.31 -0.75 4.62 4.23 2hgkA3 PHE 41 HB2 0.11 0.13 -0.11 -0.04 3.15 3.24 2hgkA3 PHE 41 HB3 -0.01 -0.04 0.15 -0.04 3.06 3.13 2hgkA3 PHE 41 HD2 0.16 0.08 -0.11 -0.04 7.28 7.36 2hgkA3 PHE 41 HE2 0.29 0.01 -0.06 -0.04 7.38 7.58 2hgkA3 PHE 41 HZ 0.42 -0.03 -0.08 -0.04 7.32 7.58 2hgkA3 MET 42 H 0.05 -0.05 -0.17 -0.55 8.47 7.76 2hgkA3 MET 42 HA 0.10 0.18 0.08 -0.75 4.52 4.13 2hgkA3 MET 42 HB2 0.03 -0.05 0.01 -0.04 2.15 2.10 2hgkA3 MET 42 HB3 0.04 0.07 0.01 -0.04 2.03 2.11 2hgkA3 MET 42 HG2 0.09 0.09 -0.05 -0.04 2.63 2.72 2hgkA3 MET 42 HG3 0.04 -0.24 -0.09 -0.04 2.56 2.23 2hgkA3 MET 42 HE3 -0.10 -0.02 -0.01 -0.04 2.10 1.93 2hgkA3 ASP 43 H 0.06 -0.09 -0.15 -0.55 8.40 7.67 2hgkA3 ASP 43 HA 0.03 0.17 0.56 -0.75 4.63 4.64 2hgkA3 ASP 43 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 2hgkA3 ASP 43 HB3 0.03 -0.06 0.05 -0.04 2.70 2.68 2hgkA3 THR 44 H 0.07 -0.07 -0.16 -0.55 8.28 7.57 2hgkA3 THR 44 HA 0.01 0.02 0.36 -0.75 4.39 4.03 2hgkA3 THR 44 HB -0.05 0.01 0.01 -0.04 4.32 4.26 2hgkA3 THR 44 HG23 -0.14 0.00 0.10 -0.04 1.22 1.14 2hgkA3 MET 45 H 0.08 0.43 -0.08 -0.55 8.47 8.36 2hgkA3 MET 45 HA 0.03 0.14 0.57 -0.75 4.52 4.50 2hgkA3 MET 45 HB2 0.02 0.03 -0.00 -0.04 2.15 2.15 2hgkA3 MET 45 HB3 0.02 -0.20 0.22 -0.04 2.03 2.02 2hgkA3 MET 45 HG2 -0.01 0.05 0.10 -0.04 2.63 2.73 2hgkA3 MET 45 HG3 -0.03 -0.07 -0.47 -0.04 2.56 1.94 2hgkA3 MET 45 HE3 -0.05 -0.03 0.09 -0.04 2.10 2.06 2hgkA3 GLU 46 H 0.05 0.07 0.16 -0.55 8.60 8.33 2hgkA3 GLU 46 HA 0.07 0.22 0.61 -0.75 4.29 4.44 2hgkA3 GLU 46 HB2 0.10 -0.04 0.18 -0.04 2.09 2.29 2hgkA3 GLU 46 HB3 0.11 -0.06 0.11 -0.04 1.99 2.11 2hgkA3 GLU 46 HG2 0.05 0.00 0.09 -0.04 2.34 2.44 2hgkA3 GLU 46 HG3 0.04 0.09 0.10 -0.04 2.34 2.53 2hgkA3 PRO 47 HA 0.30 0.50 0.36 -0.51 4.44 5.08 2hgkA3 PRO 47 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.19 2hgkA3 PRO 47 HB3 0.12 -0.02 0.11 -0.04 2.02 2.18 2hgkA3 PRO 47 HG2 -0.08 0.04 0.11 -0.04 2.03 2.06 2hgkA3 PRO 47 HG3 0.05 0.03 0.10 -0.04 2.03 2.17 2hgkA3 PRO 47 HD2 0.05 0.11 0.25 -0.04 3.68 4.04 2hgkA3 PRO 47 HD3 0.05 0.29 0.33 -0.04 3.65 4.29 2hgkA3 LEU 48 H 0.25 0.08 -0.73 -0.55 8.37 7.42 2hgkA3 LEU 48 HA 0.57 0.06 0.51 -0.75 4.35 4.74 2hgkA3 LEU 48 HB2 0.23 0.05 -0.01 -0.04 1.64 1.86 2hgkA3 LEU 48 HB3 0.25 0.01 0.07 -0.04 1.64 1.92 2hgkA3 LEU 48 HG 0.19 -0.01 -0.00 -0.04 1.64 1.78 2hgkA3 LEU 48 HD13 0.15 0.02 0.01 -0.04 0.93 1.07 2hgkA3 LEU 48 HD23 0.33 0.01 -0.09 -0.04 0.89 1.10 2hgkA3 GLU 49 H 0.29 0.62 -0.24 -0.55 8.60 8.72 2hgkA3 GLU 49 HA 0.19 0.03 0.28 -0.75 4.29 4.04 2hgkA3 GLU 49 HB2 0.11 -0.04 0.10 -0.04 2.09 2.22 2hgkA3 GLU 49 HB3 0.17 0.10 -0.06 -0.04 1.99 2.16 2hgkA3 GLU 49 HG2 -0.11 0.01 -0.02 -0.04 2.34 2.17 2hgkA3 GLU 49 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 2hgkA3 TRP 50 H 0.61 0.16 -0.79 -0.55 7.97 7.40 2hgkA3 TRP 50 HA 0.42 0.14 0.78 -0.75 4.62 5.20 2hgkA3 TRP 50 HB2 0.35 0.03 -0.06 -0.04 3.23 3.51 2hgkA3 TRP 50 HB3 0.46 0.08 0.13 -0.04 3.23 3.87 2hgkA3 TRP 50 HD1 -0.11 -0.02 -0.10 -0.04 7.22 6.95 2hgkA3 TRP 50 HE1 -0.16 -0.04 -0.01 -0.04 10.20 9.94 2hgkA3 TRP 50 HE3 0.53 -0.00 -0.13 -0.04 7.59 7.94 2hgkA3 TRP 50 HZ2 -0.08 -0.01 -0.01 -0.04 7.44 7.30 2hgkA3 TRP 50 HZ3 0.36 -0.08 -0.04 -0.04 7.13 7.33 2hgkA3 TRP 50 HH2 0.31 -0.04 -0.03 -0.04 7.19 7.39 2hgkA3 LEU 51 H 0.67 0.18 -0.00 -0.55 8.37 8.67 2hgkA3 LEU 51 HA 0.13 -0.01 0.45 -0.75 4.35 4.16 2hgkA3 LEU 51 HB2 0.07 -0.01 0.15 -0.04 1.64 1.81 2hgkA3 LEU 51 HB3 0.14 0.12 0.22 -0.04 1.64 2.08 2hgkA3 LEU 51 HG 0.04 0.01 -0.24 -0.04 1.64 1.41 2hgkA3 LEU 51 HD13 0.04 -0.02 0.01 -0.04 0.93 0.91 2hgkA3 LEU 51 HD23 -0.30 -0.00 -0.02 -0.04 0.89 0.52 2hgkA3 GLN 52 H 0.23 0.47 -0.01 -0.55 8.47 8.61 2hgkA3 GLN 52 HA 0.21 0.07 0.63 -0.75 4.36 4.50 2hgkA3 GLN 52 HB2 0.22 0.06 0.05 -0.04 2.15 2.44 2hgkA3 GLN 52 HB3 0.24 -0.03 0.05 -0.04 2.02 2.25 2hgkA3 GLN 52 HG2 0.23 0.25 0.08 -0.04 2.40 2.92 2hgkA3 GLN 52 HG3 0.16 -0.02 -0.23 -0.04 2.39 2.26 2hgkA3 GLN 52 HE21 0.06 -0.07 -0.13 -0.04 6.97 6.80 2hgkA3 GLN 52 HE22 0.07 0.01 -0.06 -0.04 7.69 7.67 2hgkA3 TRP 53 H 0.16 0.13 0.02 -0.55 7.97 7.73 2hgkA3 TRP 53 HA -0.26 -0.00 0.34 -0.75 4.62 3.95 2hgkA3 TRP 53 HB2 -0.21 -0.06 -0.19 -0.04 3.23 2.72 2hgkA3 TRP 53 HB3 -0.07 0.40 -0.09 -0.04 3.23 3.42 2hgkA3 TRP 53 HD1 -0.04 0.12 -0.08 -0.04 7.22 7.18 2hgkA3 TRP 53 HE1 0.41 -0.02 -0.10 -0.04 10.20 10.45 2hgkA3 TRP 53 HE3 -0.44 -0.00 0.01 -0.04 7.59 7.11 2hgkA3 TRP 53 HZ2 0.04 -0.01 -0.06 -0.04 7.44 7.37 2hgkA3 TRP 53 HZ3 -0.19 -0.00 0.01 -0.04 7.13 6.91 2hgkA3 TRP 53 HH2 -0.05 -0.01 -0.01 -0.04 7.19 7.07 2hgkA3 VAL 54 H 0.11 0.84 -0.28 -0.55 8.24 8.36 2hgkA3 VAL 54 HA -0.23 0.07 0.51 -0.75 4.13 3.72 2hgkA3 VAL 54 HB -0.28 0.26 0.27 -0.04 2.12 2.33 2hgkA3 VAL 54 HG13 0.07 -0.03 -0.11 -0.04 0.97 0.85 2hgkA3 VAL 54 HG23 0.47 0.03 0.04 -0.04 0.95 1.45 2hgkA3 LEU 55 H -0.44 0.79 0.07 -0.55 8.37 8.24 2hgkA3 LEU 55 HA -0.61 -0.01 0.20 -0.75 4.35 3.17 2hgkA3 LEU 55 HB2 -1.27 0.05 0.08 -0.04 1.64 0.45 2hgkA3 LEU 55 HB3 -0.27 0.23 0.22 -0.04 1.64 1.78 2hgkA3 LEU 55 HG -0.10 -0.02 -0.21 -0.04 1.64 1.27 2hgkA3 LEU 55 HD13 -0.32 -0.01 0.01 -0.04 0.93 0.57 2hgkA3 LEU 55 HD23 0.21 -0.01 -0.02 -0.04 0.89 1.03 2hgkA3 ILE 56 H -0.06 0.19 -0.34 -0.55 8.25 7.49 2hgkA3 ILE 56 HA 0.03 0.02 0.30 -0.75 4.18 3.77 2hgkA3 ILE 56 HB 0.16 0.06 0.03 -0.04 1.89 2.09 2hgkA3 ILE 56 HG12 0.10 -0.02 0.02 -0.04 1.49 1.55 2hgkA3 ILE 56 HG13 0.11 0.13 0.05 -0.04 1.21 1.46 2hgkA3 ILE 56 HG23 0.20 -0.02 -0.15 -0.04 0.93 0.93 2hgkA3 ILE 56 HD13 0.30 -0.00 -0.02 -0.04 0.88 1.12 2hgkA3 PRO 57 HA 0.11 0.02 0.41 -0.51 4.44 4.47 2hgkA3 PRO 57 HB2 -0.14 0.02 -0.01 -0.04 2.28 2.11 2hgkA3 PRO 57 HB3 -0.12 -0.02 0.09 -0.04 2.02 1.93 2hgkA3 PRO 57 HG2 -0.24 0.17 0.11 -0.04 2.03 2.03 2hgkA3 PRO 57 HG3 -0.31 0.06 0.10 -0.04 2.03 1.84 2hgkA3 PRO 57 HD2 -0.09 0.05 -0.42 -0.04 3.68 3.18 2hgkA3 PRO 57 HD3 0.04 0.02 0.02 -0.04 3.65 3.69 2hgkA3 ARG 58 H -0.09 0.48 -0.44 -0.55 8.46 7.86 2hgkA3 ARG 58 HA -0.04 0.02 0.43 -0.75 4.34 4.00 2hgkA3 ARG 58 HB2 -0.12 0.21 -0.02 -0.04 1.90 1.92 2hgkA3 ARG 58 HB3 -0.14 0.07 0.05 -0.04 1.80 1.74 2hgkA3 ARG 58 HG2 -0.01 -0.05 -0.11 -0.04 1.67 1.46 2hgkA3 ARG 58 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.60 2hgkA3 ARG 58 HD2 -0.01 0.02 -0.12 -0.04 3.22 3.07 2hgkA3 ARG 58 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 2hgkA3 MET 59 H -0.05 0.71 -0.02 -0.55 8.47 8.56 2hgkA3 MET 59 HA -0.02 0.02 0.51 -0.75 4.52 4.27 2hgkA3 MET 59 HB2 -0.05 0.16 0.15 -0.04 2.15 2.37 2hgkA3 MET 59 HB3 -0.01 -0.05 0.04 -0.04 2.03 1.97 2hgkA3 MET 59 HG2 -0.10 0.12 0.07 -0.04 2.63 2.68 2hgkA3 MET 59 HG3 0.01 -0.04 0.00 -0.04 2.56 2.49 2hgkA3 MET 59 HE3 -0.70 -0.01 -0.02 -0.04 2.10 1.33 2hgkA3 HIS 60 H 0.07 0.36 -0.31 -0.55 8.41 7.99 2hgkA3 HIS 60 HA -0.03 0.02 0.48 -0.75 4.63 4.35 2hgkA3 HIS 60 HB2 -0.04 0.20 0.19 -0.04 3.26 3.57 2hgkA3 HIS 60 HB3 -0.04 -0.03 -0.01 -0.04 3.20 3.08 2hgkA3 HIS 60 HD2 -0.03 -0.02 0.02 -0.04 6.97 6.91 2hgkA3 HIS 60 HE1 -0.01 -0.05 -0.10 -0.04 7.75 7.55 2hgkA3 ASP 61 H 0.04 0.40 -0.35 -0.55 8.40 7.94 2hgkA3 ASP 61 HA 0.00 0.03 0.43 -0.75 4.63 4.33 2hgkA3 ASP 61 HB2 -0.01 0.02 0.13 -0.04 2.71 2.80 2hgkA3 ASP 61 HB3 -0.01 0.20 0.16 -0.04 2.70 3.01 2hgkA3 LEU 62 H -0.01 0.31 -0.17 -0.55 8.37 7.95 2hgkA3 LEU 62 HA -0.03 0.02 0.38 -0.75 4.35 3.97 2hgkA3 LEU 62 HB2 -0.00 -0.00 0.12 -0.04 1.64 1.71 2hgkA3 LEU 62 HB3 -0.01 0.13 0.17 -0.04 1.64 1.89 2hgkA3 LEU 62 HG -0.02 0.10 -0.20 -0.04 1.64 1.48 2hgkA3 LEU 62 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.87 2hgkA3 LEU 62 HD23 0.13 -0.01 0.00 -0.04 0.89 0.96 2hgkA3 LEU 63 H -0.06 0.63 -0.13 -0.55 8.37 8.26 2hgkA3 LEU 63 HA -0.22 0.15 0.46 -0.75 4.35 3.99 2hgkA3 LEU 63 HB2 -0.08 0.09 0.13 -0.04 1.64 1.74 2hgkA3 LEU 63 HB3 -0.09 -0.07 0.06 -0.04 1.64 1.50 2hgkA3 LEU 63 HG -0.11 0.27 0.09 -0.04 1.64 1.86 2hgkA3 LEU 63 HD13 -0.19 -0.03 -0.09 -0.04 0.93 0.58 2hgkA3 LEU 63 HD23 -0.10 -0.00 0.06 -0.04 0.89 0.80 2hgkA3 ASP 64 H -0.04 0.40 -0.38 -0.55 8.40 7.83 2hgkA3 ASP 64 HA -0.04 -0.00 0.51 -0.75 4.63 4.35 2hgkA3 ASP 64 HB2 -0.02 0.22 0.19 -0.04 2.71 3.06 2hgkA3 ASP 64 HB3 -0.02 -0.09 0.04 -0.04 2.70 2.59 2hgkA3 ASN 65 H -0.07 0.38 -0.52 -0.55 8.53 7.78 2hgkA3 ASN 65 HA -0.05 0.07 0.65 -0.75 4.76 4.68 2hgkA3 ASN 65 HB2 -0.05 0.19 0.08 -0.04 2.88 3.06 2hgkA3 ASN 65 HB3 -0.04 -0.13 0.14 -0.04 2.79 2.72 2hgkA3 ASN 65 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.91 2hgkA3 ASN 65 HD22 -0.02 -0.05 0.02 -0.04 7.74 7.65 2hgkA3 LYS 66 H -0.17 0.31 -0.72 -0.55 8.42 7.29 2hgkA3 LYS 66 HA -0.57 0.05 0.42 -0.75 4.32 3.47 2hgkA3 LYS 66 HB2 -0.09 0.09 0.28 -0.04 1.87 2.11 2hgkA3 LYS 66 HB3 -0.11 -0.02 0.09 -0.04 1.79 1.71 2hgkA3 LYS 66 HG2 -0.09 0.01 0.04 -0.04 1.46 1.37 2hgkA3 LYS 66 HG3 -0.08 0.05 -0.21 -0.04 1.46 1.18 2hgkA3 LYS 66 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2hgkA3 LYS 66 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 2hgkA3 LYS 66 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 2hgkA3 LYS 66 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2hgkA3 GLN 67 H -0.09 0.28 0.28 -0.55 8.47 8.39 2hgkA3 GLN 67 HA -0.01 0.02 0.40 -0.75 4.36 4.02 2hgkA3 GLN 67 HB2 -0.07 0.29 -0.17 -0.04 2.15 2.16 2hgkA3 GLN 67 HB3 0.02 -0.19 0.03 -0.04 2.02 1.84 2hgkA3 GLN 67 HG2 -0.05 0.09 -0.29 -0.04 2.40 2.11 2hgkA3 GLN 67 HG3 -0.02 -0.05 -0.08 -0.04 2.39 2.20 2hgkA3 GLN 67 HE21 -0.02 0.05 0.03 -0.04 6.97 6.99 2hgkA3 GLN 67 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.63 2hgkA3 PRO 68 HA 0.09 0.08 0.50 -0.51 4.44 4.60 2hgkA3 PRO 68 HB2 0.05 0.08 0.00 -0.04 2.28 2.37 2hgkA3 PRO 68 HB3 0.04 0.01 0.15 -0.04 2.02 2.18 2hgkA3 PRO 68 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 2hgkA3 PRO 68 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 2hgkA3 PRO 68 HD2 0.04 0.09 0.15 -0.04 3.68 3.91 2hgkA3 PRO 68 HD3 0.02 0.08 0.21 -0.04 3.65 3.93 2hgkA3 LEU 69 H 0.08 -0.10 -0.65 -0.55 8.37 7.15 2hgkA3 LEU 69 HA 0.13 -0.00 0.26 -0.75 4.35 3.99 2hgkA3 LEU 69 HB2 0.07 0.26 -0.03 -0.04 1.64 1.89 2hgkA3 LEU 69 HB3 0.13 -0.00 -0.01 -0.04 1.64 1.72 2hgkA3 LEU 69 HG 0.20 0.13 -0.28 -0.04 1.64 1.66 2hgkA3 LEU 69 HD13 -0.19 -0.03 -0.09 -0.04 0.93 0.58 2hgkA3 LEU 69 HD23 -0.06 -0.04 -0.02 -0.04 0.89 0.73 2hgkA3 PRO 70 HA 0.11 0.03 0.58 -0.51 4.44 4.65 2hgkA3 PRO 70 HB2 0.14 -0.06 0.02 -0.04 2.28 2.34 2hgkA3 PRO 70 HB3 0.09 0.03 0.08 -0.04 2.02 2.19 2hgkA3 PRO 70 HG2 0.04 0.02 0.15 -0.04 2.03 2.19 2hgkA3 PRO 70 HG3 0.03 0.04 0.07 -0.04 2.03 2.12 2hgkA3 PRO 70 HD2 0.41 0.15 0.18 -0.04 3.68 4.38 2hgkA3 PRO 70 HD3 0.14 0.09 0.10 -0.04 3.65 3.94 2hgkA3 GLY 71 H 0.11 0.17 0.21 -0.55 8.43 8.36 2hgkA3 GLY 71 HA2 0.16 0.53 0.24 -0.51 4.01 4.43 2hgkA3 GLY 71 HA3 0.10 -0.01 0.33 -0.51 4.01 3.91 2hgkA3 ALA 72 H 0.12 -0.02 -0.63 -0.55 8.40 7.32 2hgkA3 ALA 72 HA 0.08 0.27 0.81 -0.75 4.34 4.75 2hgkA3 ALA 72 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 2hgkA3 PHE 73 H 0.23 0.44 -0.33 -0.55 8.34 8.13 2hgkA3 PHE 73 HA -0.07 0.03 0.71 -0.75 4.62 4.54 2hgkA3 PHE 73 HB2 -0.28 0.02 0.10 -0.04 3.15 2.95 2hgkA3 PHE 73 HB3 -0.34 0.09 0.16 -0.04 3.06 2.92 2hgkA3 PHE 73 HD2 -0.30 0.02 -0.08 -0.04 7.28 6.88 2hgkA3 PHE 73 HE2 0.10 -0.01 -0.07 -0.04 7.38 7.36 2hgkA3 PHE 73 HZ 0.25 -0.00 -0.05 -0.04 7.32 7.48 2hgkA3 ALA 74 H -0.42 0.23 0.04 -0.55 8.40 7.70 2hgkA3 ALA 74 HA -0.12 0.04 0.67 -0.75 4.34 4.18 2hgkA3 ALA 74 HB3 -0.03 0.04 -0.08 -0.04 1.41 1.30 2hgkA3 VAL 75 H -0.16 0.18 0.08 -0.55 8.24 7.79 2hgkA3 VAL 75 HA 0.05 0.22 0.82 -0.75 4.13 4.47 2hgkA3 VAL 75 HB 0.71 0.01 0.05 -0.04 2.12 2.85 2hgkA3 VAL 75 HG13 0.04 0.02 -0.07 -0.04 0.97 0.93 2hgkA3 VAL 75 HG23 0.23 0.02 -0.02 -0.04 0.95 1.14 2hgkA3 ALA 76 H 0.08 0.06 -0.01 -0.55 8.40 7.99 2hgkA3 ALA 76 HA 0.16 0.07 0.30 -0.75 4.34 4.12 2hgkA3 ALA 76 HB3 0.07 0.02 -0.01 -0.04 1.41 1.46 2hgkA3 PRO 77 HA 0.02 0.09 0.30 -0.51 4.44 4.33 2hgkA3 PRO 77 HB2 0.01 0.08 -0.10 -0.04 2.28 2.22 2hgkA3 PRO 77 HB3 0.01 0.05 0.04 -0.04 2.02 2.07 2hgkA3 PRO 77 HG2 0.01 0.15 -0.14 -0.04 2.03 2.00 2hgkA3 PRO 77 HG3 0.01 0.10 -0.05 -0.04 2.03 2.04 2hgkA3 PRO 77 HD2 0.03 -0.12 -0.34 -0.04 3.68 3.21 2hgkA3 PRO 77 HD3 0.04 0.16 0.01 -0.04 3.65 3.82 2hgkA3 TYR 78 H 0.08 0.18 -0.58 -0.55 8.29 7.42 2hgkA3 TYR 78 HA -0.20 0.11 0.52 -0.75 4.56 4.23 2hgkA3 TYR 78 HB2 -0.29 0.04 0.09 -0.04 3.06 2.85 2hgkA3 TYR 78 HB3 -0.40 0.13 0.15 -0.04 2.98 2.82 2hgkA3 TYR 78 HD2 -0.91 0.03 -0.03 -0.04 7.15 6.20 2hgkA3 TYR 78 HE2 -0.74 0.01 -0.01 -0.04 6.85 6.06 2hgkA3 TYR 79 H 0.13 0.60 0.01 -0.55 8.29 8.48 2hgkA3 TYR 79 HA -0.22 -0.02 0.49 -0.75 4.56 4.06 2hgkA3 TYR 79 HB2 0.04 0.08 0.09 -0.04 3.06 3.23 2hgkA3 TYR 79 HB3 0.01 -0.02 0.05 -0.04 2.98 2.98 2hgkA3 TYR 79 HD2 0.11 0.08 -0.06 -0.04 7.15 7.24 2hgkA3 TYR 79 HE2 0.42 -0.04 -0.12 -0.04 6.85 7.07 2hgkA3 GLU 80 H -0.00 0.30 -0.52 -0.55 8.60 7.82 2hgkA3 GLU 80 HA 0.00 0.09 0.55 -0.75 4.29 4.18 2hgkA3 GLU 80 HB2 -0.03 0.21 0.03 -0.04 2.09 2.27 2hgkA3 GLU 80 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2hgkA3 GLU 80 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 2hgkA3 GLU 80 HG3 0.03 0.26 -0.06 -0.04 2.34 2.53 2hgkA3 MET 81 H -0.23 0.26 -0.43 -0.55 8.47 7.52 2hgkA3 MET 81 HA -0.13 0.17 0.85 -0.75 4.52 4.66 2hgkA3 MET 81 HB2 -0.43 0.09 0.15 -0.04 2.15 1.92 2hgkA3 MET 81 HB3 -0.21 -0.07 0.04 -0.04 2.03 1.75 2hgkA3 MET 81 HG2 -0.10 -0.01 -0.05 -0.04 2.63 2.43 2hgkA3 MET 81 HG3 -0.14 0.12 -0.00 -0.04 2.56 2.49 2hgkA3 MET 81 HE3 -0.14 -0.01 0.04 -0.04 2.10 1.95 2hgkA3 ALA 82 H -0.49 0.43 0.24 -0.55 8.40 8.03 2hgkA3 ALA 82 HA -0.30 0.02 0.43 -0.75 4.34 3.73 2hgkA3 ALA 82 HB3 -0.47 -0.04 0.06 -0.04 1.41 0.91 2hgkA3 LEU 83 H -0.06 0.36 -0.33 -0.55 8.37 7.80 2hgkA3 LEU 83 HA 0.00 0.06 0.86 -0.75 4.35 4.52 2hgkA3 LEU 83 HB2 0.05 0.25 0.10 -0.04 1.64 2.00 2hgkA3 LEU 83 HB3 0.04 0.03 0.03 -0.04 1.64 1.70 2hgkA3 LEU 83 HG 0.15 -0.09 -0.13 -0.04 1.64 1.53 2hgkA3 LEU 83 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.94 2hgkA3 LEU 83 HD23 0.05 -0.00 0.04 -0.04 0.89 0.94 2hgkA3 ALA 84 H -0.01 0.02 0.08 -0.55 8.40 7.94 2hgkA3 ALA 84 HA -0.02 0.14 0.40 -0.75 4.34 4.10 2hgkA3 ALA 84 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 2hgkA3 THR 85 H -0.01 0.09 0.18 -0.55 8.28 7.98 2hgkA3 THR 85 HA -0.00 0.17 0.41 -0.75 4.39 4.22 2hgkA3 THR 85 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 2hgkA3 THR 85 HG23 -0.02 0.02 0.09 -0.04 1.22 1.28 2hgkA3 ASP 86 H 0.02 -0.10 -0.44 -0.55 8.40 7.33 2hgkA3 ASP 86 HA 0.03 0.13 0.51 -0.75 4.63 4.54 2hgkA3 ASP 86 HB2 0.03 0.02 0.00 -0.04 2.71 2.73 2hgkA3 ASP 86 HB3 0.04 -0.16 0.17 -0.04 2.70 2.71 2hgkA3 HIS 87 H 0.09 0.08 0.09 -0.55 8.41 8.12 2hgkA3 HIS 87 HA -0.01 0.03 0.41 -0.75 4.63 4.30 2hgkA3 HIS 87 HB2 -0.01 -0.03 -0.20 -0.04 3.26 2.99 2hgkA3 HIS 87 HB3 -0.01 0.24 0.19 -0.04 3.20 3.57 2hgkA3 HIS 87 HD2 -0.04 0.03 -0.02 -0.04 6.97 6.89 2hgkA3 HIS 87 HE1 -0.02 0.05 0.01 -0.04 7.75 7.75 2hgkA3 PRO 88 HA -0.05 0.15 0.27 -0.51 4.44 4.30 2hgkA3 PRO 88 HB2 -0.09 0.04 0.01 -0.04 2.28 2.20 2hgkA3 PRO 88 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 2hgkA3 PRO 88 HG2 -0.04 0.07 0.09 -0.04 2.03 2.11 2hgkA3 PRO 88 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 2hgkA3 PRO 88 HD2 -0.09 0.12 0.20 -0.04 3.68 3.86 2hgkA3 PRO 88 HD3 0.00 0.03 0.22 -0.04 3.65 3.86 2hgkA3 GLN 89 H -0.41 0.11 -0.40 -0.55 8.47 7.23 2hgkA3 GLN 89 HA -0.17 0.06 0.40 -0.75 4.36 3.90 2hgkA3 GLN 89 HB2 -0.76 0.05 -0.02 -0.04 2.15 1.38 2hgkA3 GLN 89 HB3 -0.37 0.04 0.06 -0.04 2.02 1.71 2hgkA3 GLN 89 HG2 -0.22 0.02 0.02 -0.04 2.40 2.18 2hgkA3 GLN 89 HG3 -0.39 -0.07 0.03 -0.04 2.39 1.92 2hgkA3 GLN 89 HE21 -0.09 -0.02 0.00 -0.04 6.97 6.82 2hgkA3 GLN 89 HE22 -0.05 0.05 0.01 -0.04 7.69 7.65 2hgkA3 ARG 90 H -0.13 0.65 -0.34 -0.55 8.46 8.08 2hgkA3 ARG 90 HA 0.01 0.00 0.41 -0.75 4.34 4.00 2hgkA3 ARG 90 HB2 0.10 0.04 0.16 -0.04 1.90 2.17 2hgkA3 ARG 90 HB3 0.02 0.12 0.07 -0.04 1.80 1.97 2hgkA3 ARG 90 HG2 0.03 -0.16 -0.12 -0.04 1.67 1.38 2hgkA3 ARG 90 HG3 0.05 -0.08 0.03 -0.04 1.67 1.64 2hgkA3 ARG 90 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 2hgkA3 ARG 90 HD3 0.05 0.17 -0.05 -0.04 3.22 3.34 2hgkA3 ALA 91 H -0.04 0.46 -0.27 -0.55 8.40 8.00 2hgkA3 ALA 91 HA 0.00 0.04 0.35 -0.75 4.34 3.98 2hgkA3 ALA 91 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2hgkA3 LEU 92 H -0.03 0.28 -0.29 -0.55 8.37 7.79 2hgkA3 LEU 92 HA 0.01 0.04 0.40 -0.75 4.35 4.05 2hgkA3 LEU 92 HB2 -0.00 0.19 0.12 -0.04 1.64 1.91 2hgkA3 LEU 92 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 2hgkA3 LEU 92 HG -0.02 -0.01 0.07 -0.04 1.64 1.64 2hgkA3 LEU 92 HD13 0.03 0.00 0.03 -0.04 0.93 0.94 2hgkA3 LEU 92 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2hgkA3 ILE 93 H -0.01 0.31 -0.25 -0.55 8.25 7.75 2hgkA3 ILE 93 HA 0.01 0.05 0.47 -0.75 4.18 3.96 2hgkA3 ILE 93 HB -0.01 0.15 0.16 -0.04 1.89 2.15 2hgkA3 ILE 93 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.41 2hgkA3 ILE 93 HG13 -0.02 0.13 0.07 -0.04 1.21 1.35 2hgkA3 ILE 93 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2hgkA3 ILE 93 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 2hgkA3 LEU 94 H 0.01 0.81 0.01 -0.55 8.37 8.65 2hgkA3 LEU 94 HA 0.04 -0.02 0.38 -0.75 4.35 3.99 2hgkA3 LEU 94 HB2 0.02 0.05 0.15 -0.04 1.64 1.82 2hgkA3 LEU 94 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.55 2hgkA3 LEU 94 HG 0.03 0.27 -0.04 -0.04 1.64 1.86 2hgkA3 LEU 94 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 2hgkA3 LEU 94 HD23 0.06 0.00 -0.15 -0.04 0.89 0.76 2hgkA3 ALA 95 H 0.02 0.77 -0.07 -0.55 8.40 8.57 2hgkA3 ALA 95 HA 0.03 -0.01 0.35 -0.75 4.34 3.96 2hgkA3 ALA 95 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2hgkA3 GLU 96 H 0.03 0.38 -0.46 -0.55 8.60 8.00 2hgkA3 GLU 96 HA 0.04 0.04 0.46 -0.75 4.29 4.08 2hgkA3 GLU 96 HB2 0.03 0.21 0.19 -0.04 2.09 2.48 2hgkA3 GLU 96 HB3 0.04 0.10 0.16 -0.04 1.99 2.24 2hgkA3 GLU 96 HG2 0.04 -0.02 0.01 -0.04 2.34 2.32 2hgkA3 GLU 96 HG3 0.05 -0.05 -0.04 -0.04 2.34 2.26 2hgkA3 LEU 97 H 0.05 0.62 -0.08 -0.55 8.37 8.41 2hgkA3 LEU 97 HA 0.12 0.03 0.52 -0.75 4.35 4.27 2hgkA3 LEU 97 HB2 0.08 0.12 0.22 -0.04 1.64 2.01 2hgkA3 LEU 97 HB3 0.12 -0.21 0.04 -0.04 1.64 1.55 2hgkA3 LEU 97 HG 0.01 0.43 0.05 -0.04 1.64 2.09 2hgkA3 LEU 97 HD13 -0.07 -0.03 -0.12 -0.04 0.93 0.67 2hgkA3 LEU 97 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 2hgkA3 GLU 98 H 0.07 0.88 0.03 -0.55 8.60 9.03 2hgkA3 GLU 98 HA 0.08 -0.07 0.42 -0.75 4.29 3.97 2hgkA3 GLU 98 HB2 0.05 0.15 0.07 -0.04 2.09 2.32 2hgkA3 GLU 98 HB3 0.05 -0.01 0.04 -0.04 1.99 2.03 2hgkA3 GLU 98 HG2 0.05 -0.09 -0.00 -0.04 2.34 2.26 2hgkA3 GLU 98 HG3 0.05 0.29 0.02 -0.04 2.34 2.66 2hgkA3 LYS 99 H 0.07 0.31 -0.62 -0.55 8.42 7.64 2hgkA3 LYS 99 HA 0.06 0.05 0.53 -0.75 4.32 4.21 2hgkA3 LYS 99 HB2 0.05 0.06 0.13 -0.04 1.87 2.07 2hgkA3 LYS 99 HB3 0.06 0.25 0.20 -0.04 1.79 2.26 2hgkA3 LYS 99 HG2 0.04 -0.02 -0.19 -0.04 1.46 1.25 2hgkA3 LYS 99 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 2hgkA3 LYS 99 HD2 0.04 0.02 0.00 -0.04 1.69 1.70 2hgkA3 LYS 99 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 2hgkA3 LYS 99 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2hgkA3 LYS 99 HE3 0.03 0.06 0.01 -0.04 2.99 3.05 2hgkA3 LEU 100 H 0.13 0.40 -0.04 -0.55 8.37 8.32 2hgkA3 LEU 100 HA 0.16 0.05 0.42 -0.75 4.35 4.22 2hgkA3 LEU 100 HB2 0.17 0.04 0.14 -0.04 1.64 1.95 2hgkA3 LEU 100 HB3 0.26 0.02 0.23 -0.04 1.64 2.11 2hgkA3 LEU 100 HG 0.63 -0.00 -0.18 -0.04 1.64 2.04 2hgkA3 LEU 100 HD13 0.19 -0.00 0.04 -0.04 0.93 1.11 2hgkA3 LEU 100 HD23 0.29 -0.01 -0.03 -0.04 0.89 1.09 2hgkA3 ASP 101 H 0.23 0.75 0.05 -0.55 8.40 8.88 2hgkA3 ASP 101 HA 0.47 0.08 0.40 -0.75 4.63 4.82 2hgkA3 ASP 101 HB2 0.13 0.06 0.14 -0.04 2.71 3.00 2hgkA3 ASP 101 HB3 0.12 0.16 0.17 -0.04 2.70 3.11 2hgkA3 ALA 102 H 0.15 0.34 -0.42 -0.55 8.40 7.93 2hgkA3 ALA 102 HA 0.11 0.05 0.43 -0.75 4.34 4.18 2hgkA3 ALA 102 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 2hgkA3 LEU 103 H 0.16 0.29 -0.49 -0.55 8.37 7.79 2hgkA3 LEU 103 HA -0.01 0.04 0.58 -0.75 4.35 4.21 2hgkA3 LEU 103 HB2 0.00 0.20 0.21 -0.04 1.64 2.00 2hgkA3 LEU 103 HB3 -0.14 -0.06 0.06 -0.04 1.64 1.45 2hgkA3 LEU 103 HG 0.04 0.40 0.06 -0.04 1.64 2.11 2hgkA3 LEU 103 HD13 -0.01 -0.05 -0.08 -0.04 0.93 0.74 2hgkA3 LEU 103 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 2hgkA3 PHE 104 H 0.37 0.37 -0.15 -0.55 8.34 8.38 2hgkA3 PHE 104 HA 0.04 0.07 0.52 -0.75 4.62 4.50 2hgkA3 PHE 104 HB2 0.23 0.18 0.18 -0.04 3.15 3.70 2hgkA3 PHE 104 HB3 0.13 0.22 0.08 -0.04 3.06 3.45 2hgkA3 PHE 104 HD2 0.07 0.16 0.03 -0.04 7.28 7.49 2hgkA3 PHE 104 HE2 -0.16 -0.05 -0.03 -0.04 7.38 7.10 2hgkA3 PHE 104 HZ -0.33 -0.04 -0.02 -0.04 7.32 6.90 2hgkA3 ALA 105 H 0.18 0.17 -0.54 -0.55 8.40 7.65 2hgkA3 ALA 105 HA 0.10 0.13 0.81 -0.75 4.34 4.63 2hgkA3 ALA 105 HB3 0.09 -0.00 0.14 -0.04 1.41 1.60 2hgkA3 ASP 106 H 0.03 0.30 -0.76 -0.55 8.40 7.42 2hgkA3 ASP 106 HA -0.00 0.07 0.93 -0.75 4.63 4.88 2hgkA3 ASP 106 HB2 0.01 0.02 -0.01 -0.04 2.71 2.69 2hgkA3 ASP 106 HB3 -0.01 0.01 0.24 -0.04 2.70 2.90 2hgkA3 ASP 107 H -0.03 0.29 0.12 -0.55 8.40 8.23 2hgkA3 ASP 107 HA -0.11 -0.07 0.26 -0.75 4.63 3.95 2hgkA3 ASP 107 HB2 -0.11 0.27 -0.07 -0.04 2.71 2.75 2hgkA3 ASP 107 HB3 -0.06 0.10 -0.03 -0.04 2.70 2.68 2hgkA3 ALA 108 H -0.09 0.21 0.16 -0.55 8.40 8.14 2hgkA3 ALA 108 HA -0.05 0.03 0.53 -0.75 4.34 4.10 2hgkA3 ALA 108 HB3 -0.05 0.01 0.09 -0.04 1.41 1.41 2hgkA3 SER 109 H -0.04 0.10 0.20 -0.55 8.46 8.19 2hgkA3 SER 109 HA -0.02 0.18 0.89 -0.75 4.49 4.79 2hgkA3 SER 109 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.94 2hgkA3 SER 109 HB3 -0.01 0.05 0.03 -0.04 3.93 3.97 2hgkA3 LEU 110 H -0.06 0.16 0.14 -0.55 8.37 8.07 2hgkA3 LEU 110 HA -0.16 0.04 0.54 -0.75 4.35 4.02 2hgkA3 LEU 110 HB2 -0.11 0.02 0.08 -0.04 1.64 1.60 2hgkA3 LEU 110 HB3 -0.21 -0.01 0.10 -0.04 1.64 1.47 2hgkA3 LEU 110 HG -0.49 0.29 -0.13 -0.04 1.64 1.27 2hgkA3 LEU 110 HD13 -0.15 -0.04 0.07 -0.04 0.93 0.77 2hgkA3 LEU 110 HD23 -0.09 -0.02 -0.00 -0.04 0.89 0.74 2hgkA3 GLU 111 H -0.25 0.10 0.19 -0.55 8.60 8.09 2hgkA3 GLU 111 HA -0.25 0.14 0.71 -0.75 4.29 4.13 2hgkA3 GLU 111 HB2 -0.15 0.04 0.09 -0.04 2.09 2.03 2hgkA3 GLU 111 HB3 -0.24 -0.03 0.07 -0.04 1.99 1.75 2hgkA3 GLU 111 HG2 -0.28 -0.00 -0.26 -0.04 2.34 1.75 2hgkA3 GLU 111 HG3 -0.12 0.02 0.03 -0.04 2.34 2.24 2hgkA3 HIS 112 H -0.18 0.22 0.08 -0.55 8.41 7.98 2hgkA3 HIS 112 HA -0.33 0.14 0.85 -0.75 4.63 4.54 2hgkA3 HIS 112 HB2 -0.69 -0.01 -0.02 -0.04 3.26 2.50 2hgkA3 HIS 112 HB3 -0.47 0.03 -0.22 -0.04 3.20 2.50 2hgkA3 HIS 112 HD2 -0.17 0.00 -0.08 -0.04 6.97 6.68 2hgkA3 HIS 112 HE1 -0.06 -0.00 -0.03 -0.04 7.75 7.61 2hgkA3 HIS 113 H -0.28 0.17 0.03 -0.55 8.41 7.78 2hgkA3 HIS 113 HA -0.10 0.11 0.52 -0.75 4.63 4.40 2hgkA3 HIS 113 HB2 -0.03 -0.07 0.16 -0.04 3.26 3.28 2hgkA3 HIS 113 HB3 -0.13 0.03 0.02 -0.04 3.20 3.08 2hgkA3 HIS 113 HD2 -0.07 0.02 0.03 -0.04 6.97 6.91 2hgkA3 HIS 113 HE1 -0.04 0.01 -0.04 -0.04 7.75 7.63 2hgkA3 HIS 114 H 0.16 0.14 0.03 -0.55 8.41 8.19 2hgkA3 HIS 114 HA 0.15 0.19 0.90 -0.75 4.63 5.12 2hgkA3 HIS 114 HB2 0.15 0.03 0.05 -0.04 3.26 3.46 2hgkA3 HIS 114 HB3 0.15 -0.02 -0.00 -0.04 3.20 3.29 2hgkA3 HIS 114 HD2 0.09 -0.02 -0.05 -0.04 6.97 6.95 2hgkA3 HIS 114 HE1 0.06 0.00 -0.01 -0.04 7.75 7.76 2hgkA3 HIS 115 H 0.27 0.20 0.03 -0.55 8.41 8.37 2hgkA3 HIS 115 HA -0.04 0.14 0.34 -0.75 4.63 4.31 2hgkA3 HIS 115 HB2 -0.17 -0.02 0.06 -0.04 3.26 3.09 2hgkA3 HIS 115 HB3 -0.17 0.03 0.05 -0.04 3.20 3.07 2hgkA3 HIS 115 HD2 -0.02 0.04 -0.12 -0.04 6.97 6.82 2hgkA3 HIS 115 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 2hgkA3 HIS 116 H 0.14 0.01 -0.30 -0.55 8.41 7.72 2hgkA3 HIS 116 HA 0.09 0.16 0.81 -0.75 4.63 4.93 2hgkA3 HIS 116 HB2 0.09 -0.03 0.14 -0.04 3.26 3.42 2hgkA3 HIS 116 HB3 0.05 0.02 0.06 -0.04 3.20 3.29 2hgkA3 HIS 116 HD2 0.06 -0.01 0.01 -0.04 6.97 6.99 2hgkA3 HIS 116 HE1 0.03 0.02 -0.02 -0.04 7.75 7.72 2hgkA3 HIS 117 H 0.18 0.37 -0.18 -0.55 8.41 8.25 2hgkA3 HIS 117 HA 0.08 0.18 0.56 -0.75 4.63 4.69 2hgkA3 HIS 117 HB2 0.11 0.14 -0.27 -0.04 3.26 3.21 2hgkA3 HIS 117 HB3 0.06 0.03 -0.03 -0.04 3.20 3.22 2hgkA3 HIS 117 HD2 0.05 0.01 0.02 -0.04 6.97 7.01 2hgkA3 HIS 117 HE1 0.06 -0.02 0.02 -0.04 7.75 7.77