============================================================================= 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 -14.215 -3.347 0.233 -99.200 -91.000 HIS 21 0.900 9.360 10.575 3.338 -99.200 -91.000 HIS 23 0.900 11.189 7.174 -2.952 -99.200 -91.000 TRP 24 1.040 2.767 11.015 -7.682 -99.200 -91.000 TRP6 24 1.020 1.352 9.223 -7.101 -99.200 -91.000 HIS 32 0.900 9.368 -5.291 -19.377 -99.200 -91.000 PHE 34 1.000 1.280 -3.608 -15.235 -99.200 -91.000 PHE 40 1.000 5.612 -8.153 -2.840 -99.200 -91.000 PHE 41 1.000 3.245 -6.910 -11.415 -99.200 -91.000 TRP 50 1.040 4.905 -3.192 -7.160 -99.200 -91.000 TRP6 50 1.020 3.745 -3.838 -5.209 -99.200 -91.000 TRP 53 1.040 2.594 2.311 -13.359 -99.200 -91.000 TRP6 53 1.020 0.818 3.370 -14.497 -99.200 -91.000 HIS 60 0.900 -7.239 4.034 -5.342 -99.200 -91.000 PHE 73 1.000 -0.788 -7.365 -0.827 -99.200 -91.000 TYR 78 0.840 9.384 -7.889 -0.746 -99.200 -91.000 TYR 79 0.840 7.737 -2.458 0.096 -99.200 -91.000 HIS 87 0.900 16.467 7.446 1.928 -99.200 -91.000 PHE 104 1.000 -4.642 -5.276 1.430 -99.200 -91.000 HIS 112 0.900 -15.367 -21.080 6.317 -99.200 -91.000 HIS 113 0.900 -12.520 -13.524 3.277 -99.200 -91.000 HIS 114 0.900 -19.801 -17.615 -1.682 -99.200 -91.000 HIS 115 0.900 -21.197 -20.003 4.711 -99.200 -91.000 HIS 116 0.900 -20.057 -11.870 3.955 -99.200 -91.000 HIS 117 0.900 -24.195 -15.576 10.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgkA14 MET 1 HA 0.00 -0.09 0.22 -0.75 4.52 3.91 2hgkA14 MET 1 HB2 -0.00 0.00 -0.00 -0.04 2.15 2.10 2hgkA14 MET 1 HB3 -0.00 -0.03 0.00 -0.04 2.03 1.96 2hgkA14 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 2hgkA14 MET 1 HG3 -0.00 0.02 0.04 -0.04 2.56 2.57 2hgkA14 MET 1 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2hgkA14 THR 2 H 0.01 0.05 0.15 -0.55 8.28 7.94 2hgkA14 THR 2 HA -0.03 0.34 0.98 -0.75 4.39 4.93 2hgkA14 THR 2 HB -0.05 -0.05 0.20 -0.04 4.32 4.38 2hgkA14 THR 2 HG23 0.02 0.06 -0.07 -0.04 1.22 1.20 2hgkA14 THR 3 H -0.12 0.29 0.19 -0.55 8.28 8.08 2hgkA14 THR 3 HA -0.07 0.11 0.52 -0.75 4.39 4.20 2hgkA14 THR 3 HB -0.10 0.08 0.12 -0.04 4.32 4.38 2hgkA14 THR 3 HG23 -0.30 0.02 -0.02 -0.04 1.22 0.88 2hgkA14 HIS 4 H -0.19 0.11 -0.19 -0.55 8.41 7.60 2hgkA14 HIS 4 HA -0.07 0.11 0.40 -0.75 4.63 4.31 2hgkA14 HIS 4 HB2 -0.02 -0.04 0.06 -0.04 3.26 3.22 2hgkA14 HIS 4 HB3 -0.03 0.08 0.05 -0.04 3.20 3.26 2hgkA14 HIS 4 HD2 -0.04 -0.07 -0.03 -0.04 6.97 6.78 2hgkA14 HIS 4 HE1 0.00 0.16 -0.18 -0.04 7.75 7.70 2hgkA14 ASP 5 H 0.03 0.16 -0.39 -0.55 8.40 7.65 2hgkA14 ASP 5 HA 0.02 0.10 0.47 -0.75 4.63 4.46 2hgkA14 ASP 5 HB2 -0.00 0.21 0.17 -0.04 2.71 3.05 2hgkA14 ASP 5 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 2hgkA14 ARG 6 H -0.03 0.30 -0.15 -0.55 8.46 8.03 2hgkA14 ARG 6 HA -0.02 0.04 0.35 -0.75 4.34 3.96 2hgkA14 ARG 6 HB2 -0.05 0.12 0.18 -0.04 1.90 2.10 2hgkA14 ARG 6 HB3 -0.04 -0.00 0.02 -0.04 1.80 1.74 2hgkA14 ARG 6 HG2 -0.02 -0.00 0.02 -0.04 1.67 1.62 2hgkA14 ARG 6 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.63 2hgkA14 ARG 6 HD2 -0.02 0.03 -0.06 -0.04 3.22 3.13 2hgkA14 ARG 6 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.08 2hgkA14 VAL 7 H -0.07 0.51 -0.19 -0.55 8.24 7.94 2hgkA14 VAL 7 HA -0.12 0.03 0.50 -0.75 4.13 3.79 2hgkA14 VAL 7 HB -0.10 0.11 0.10 -0.04 2.12 2.19 2hgkA14 VAL 7 HG13 -0.23 -0.01 -0.07 -0.04 0.97 0.62 2hgkA14 VAL 7 HG23 -0.28 0.08 0.01 -0.04 0.95 0.73 2hgkA14 ARG 8 H -0.05 0.48 -0.23 -0.55 8.46 8.11 2hgkA14 ARG 8 HA -0.20 0.02 0.41 -0.75 4.34 3.81 2hgkA14 ARG 8 HB2 -0.05 0.08 0.14 -0.04 1.90 2.03 2hgkA14 ARG 8 HB3 -0.01 0.11 0.25 -0.04 1.80 2.10 2hgkA14 ARG 8 HG2 0.04 -0.03 -0.21 -0.04 1.67 1.44 2hgkA14 ARG 8 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 2hgkA14 ARG 8 HD2 0.10 -0.02 -0.03 -0.04 3.22 3.23 2hgkA14 ARG 8 HD3 0.07 0.03 -0.02 -0.04 3.22 3.27 2hgkA14 LEU 9 H -0.02 0.75 -0.05 -0.55 8.37 8.50 2hgkA14 LEU 9 HA 0.00 0.03 0.48 -0.75 4.35 4.11 2hgkA14 LEU 9 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 2hgkA14 LEU 9 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 2hgkA14 LEU 9 HG -0.00 0.30 0.05 -0.04 1.64 1.95 2hgkA14 LEU 9 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2hgkA14 LEU 9 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2hgkA14 GLN 10 H -0.03 0.40 -0.43 -0.55 8.47 7.87 2hgkA14 GLN 10 HA -0.00 0.01 0.50 -0.75 4.36 4.12 2hgkA14 GLN 10 HB2 -0.02 0.16 0.15 -0.04 2.15 2.40 2hgkA14 GLN 10 HB3 -0.03 0.16 0.17 -0.04 2.02 2.28 2hgkA14 GLN 10 HG2 0.01 -0.04 -0.07 -0.04 2.40 2.25 2hgkA14 GLN 10 HG3 0.02 -0.03 -0.03 -0.04 2.39 2.31 2hgkA14 GLN 10 HE21 0.02 -0.09 0.15 -0.04 6.97 7.00 2hgkA14 GLN 10 HE22 0.02 -0.00 0.07 -0.04 7.69 7.73 2hgkA14 LEU 11 H -0.04 0.55 -0.16 -0.55 8.37 8.17 2hgkA14 LEU 11 HA 0.03 0.01 0.54 -0.75 4.35 4.17 2hgkA14 LEU 11 HB2 -0.10 0.23 0.19 -0.04 1.64 1.92 2hgkA14 LEU 11 HB3 0.02 -0.09 0.07 -0.04 1.64 1.60 2hgkA14 LEU 11 HG -0.11 0.36 0.08 -0.04 1.64 1.93 2hgkA14 LEU 11 HD13 -0.43 0.01 -0.04 -0.04 0.93 0.42 2hgkA14 LEU 11 HD23 0.03 -0.04 0.00 -0.04 0.89 0.83 2hgkA14 GLN 12 H 0.01 0.43 -0.26 -0.55 8.47 8.11 2hgkA14 GLN 12 HA 0.01 0.03 0.47 -0.75 4.36 4.12 2hgkA14 GLN 12 HB2 0.01 0.20 0.18 -0.04 2.15 2.50 2hgkA14 GLN 12 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 2hgkA14 GLN 12 HG2 0.05 -0.04 0.03 -0.04 2.40 2.40 2hgkA14 GLN 12 HG3 0.07 0.19 0.08 -0.04 2.39 2.68 2hgkA14 GLN 12 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 2hgkA14 GLN 12 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2hgkA14 ALA 13 H 0.01 0.43 -0.23 -0.55 8.40 8.06 2hgkA14 ALA 13 HA -0.00 0.04 0.48 -0.75 4.34 4.10 2hgkA14 ALA 13 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 2hgkA14 LEU 14 H 0.03 0.72 -0.07 -0.55 8.37 8.50 2hgkA14 LEU 14 HA 0.04 -0.00 0.48 -0.75 4.35 4.11 2hgkA14 LEU 14 HB2 0.05 0.05 0.12 -0.04 1.64 1.81 2hgkA14 LEU 14 HB3 0.07 0.12 0.18 -0.04 1.64 1.97 2hgkA14 LEU 14 HG 0.10 -0.03 -0.20 -0.04 1.64 1.47 2hgkA14 LEU 14 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2hgkA14 LEU 14 HD23 0.07 -0.00 -0.00 -0.04 0.89 0.92 2hgkA14 GLU 15 H 0.04 0.65 -0.18 -0.55 8.60 8.55 2hgkA14 GLU 15 HA 0.07 -0.02 0.40 -0.75 4.29 4.00 2hgkA14 GLU 15 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 2hgkA14 GLU 15 HB3 -0.09 0.16 0.21 -0.04 1.99 2.22 2hgkA14 GLU 15 HG2 -0.58 -0.00 -0.23 -0.04 2.34 1.49 2hgkA14 GLU 15 HG3 -1.22 -0.06 0.03 -0.04 2.34 1.04 2hgkA14 ALA 16 H -0.05 0.56 -0.27 -0.55 8.40 8.10 2hgkA14 ALA 16 HA -0.11 0.01 0.44 -0.75 4.34 3.92 2hgkA14 ALA 16 HB3 -0.03 0.05 0.14 -0.04 1.41 1.51 2hgkA14 LEU 17 H 0.03 0.56 -0.19 -0.55 8.37 8.23 2hgkA14 LEU 17 HA 0.13 0.01 0.46 -0.75 4.35 4.19 2hgkA14 LEU 17 HB2 0.07 0.05 0.13 -0.04 1.64 1.86 2hgkA14 LEU 17 HB3 0.09 0.14 0.16 -0.04 1.64 1.98 2hgkA14 LEU 17 HG 0.30 -0.05 -0.06 -0.04 1.64 1.79 2hgkA14 LEU 17 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.94 2hgkA14 LEU 17 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.76 2hgkA14 LEU 18 H 0.11 0.66 -0.14 -0.55 8.37 8.46 2hgkA14 LEU 18 HA 0.26 0.02 0.35 -0.75 4.35 4.22 2hgkA14 LEU 18 HB2 0.29 0.14 0.05 -0.04 1.64 2.08 2hgkA14 LEU 18 HB3 0.41 -0.02 -0.30 -0.04 1.64 1.70 2hgkA14 LEU 18 HG 0.17 0.33 -0.00 -0.04 1.64 2.09 2hgkA14 LEU 18 HD13 0.33 -0.01 -0.17 -0.04 0.93 1.04 2hgkA14 LEU 18 HD23 0.15 -0.02 -0.04 -0.04 0.89 0.94 2hgkA14 ARG 19 H 0.02 0.62 -0.25 -0.55 8.46 8.29 2hgkA14 ARG 19 HA 0.04 -0.03 0.45 -0.75 4.34 4.05 2hgkA14 ARG 19 HB2 -0.26 -0.03 0.11 -0.04 1.90 1.68 2hgkA14 ARG 19 HB3 -0.09 0.22 0.26 -0.04 1.80 2.14 2hgkA14 ARG 19 HG2 -0.05 0.04 -0.33 -0.04 1.67 1.29 2hgkA14 ARG 19 HG3 -0.10 -0.05 0.01 -0.04 1.67 1.49 2hgkA14 ARG 19 HD2 -0.15 -0.03 0.00 -0.04 3.22 3.00 2hgkA14 ARG 19 HD3 -0.09 0.03 0.04 -0.04 3.22 3.16 2hgkA14 GLU 20 H 0.02 0.53 -0.16 -0.55 8.60 8.45 2hgkA14 GLU 20 HA -0.06 0.01 0.38 -0.75 4.29 3.87 2hgkA14 GLU 20 HB2 -0.11 0.08 0.23 -0.04 2.09 2.25 2hgkA14 GLU 20 HB3 -0.26 -0.06 0.04 -0.04 1.99 1.68 2hgkA14 GLU 20 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.23 2hgkA14 GLU 20 HG3 -0.02 0.40 0.14 -0.04 2.34 2.82 2hgkA14 HIS 21 H 0.18 0.59 -0.06 -0.55 8.41 8.58 2hgkA14 HIS 21 HA 0.11 0.08 0.33 -0.75 4.63 4.39 2hgkA14 HIS 21 HB2 0.22 0.01 0.01 -0.04 3.26 3.47 2hgkA14 HIS 21 HB3 0.23 -0.01 0.12 -0.04 3.20 3.49 2hgkA14 HIS 21 HD2 0.15 0.02 0.00 -0.04 6.97 7.09 2hgkA14 HIS 21 HE1 0.05 -0.06 -0.00 -0.04 7.75 7.69 2hgkA14 GLN 22 H 0.12 0.23 -1.10 -0.55 8.47 7.17 2hgkA14 GLN 22 HA 0.10 0.03 0.37 -0.75 4.36 4.11 2hgkA14 GLN 22 HB2 -0.02 0.10 0.06 -0.04 2.15 2.26 2hgkA14 GLN 22 HB3 -0.00 -0.08 0.17 -0.04 2.02 2.07 2hgkA14 GLN 22 HG2 0.04 0.06 0.07 -0.04 2.40 2.53 2hgkA14 GLN 22 HG3 0.03 0.09 -0.11 -0.04 2.39 2.36 2hgkA14 GLN 22 HE21 0.02 0.04 0.04 -0.04 6.97 7.03 2hgkA14 GLN 22 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 2hgkA14 HIS 23 H 0.27 0.86 0.07 -0.55 8.41 9.06 2hgkA14 HIS 23 HA 0.10 0.18 0.65 -0.75 4.63 4.81 2hgkA14 HIS 23 HB2 0.16 -0.01 0.01 -0.04 3.26 3.37 2hgkA14 HIS 23 HB3 0.14 -0.15 0.20 -0.04 3.20 3.35 2hgkA14 HIS 23 HD2 0.12 0.07 -0.29 -0.04 6.97 6.82 2hgkA14 HIS 23 HE1 -0.03 -0.06 0.01 -0.04 7.75 7.64 2hgkA14 TRP 24 H 0.28 0.20 -0.09 -0.55 7.97 7.81 2hgkA14 TRP 24 HA 0.08 0.10 0.88 -0.75 4.62 4.92 2hgkA14 TRP 24 HB2 0.07 -0.03 -0.20 -0.04 3.23 3.03 2hgkA14 TRP 24 HB3 0.04 0.03 0.08 -0.04 3.23 3.33 2hgkA14 TRP 24 HD1 0.02 -0.02 -0.13 -0.04 7.22 7.05 2hgkA14 TRP 24 HE1 0.02 -0.02 -0.06 -0.04 10.20 10.10 2hgkA14 TRP 24 HE3 0.09 0.00 0.00 -0.04 7.59 7.64 2hgkA14 TRP 24 HZ2 0.06 -0.00 0.01 -0.04 7.44 7.46 2hgkA14 TRP 24 HZ3 0.09 -0.05 0.04 -0.04 7.13 7.16 2hgkA14 TRP 24 HH2 0.09 -0.03 0.03 -0.04 7.19 7.23 2hgkA14 ARG 25 H -0.55 0.15 0.12 -0.55 8.46 7.63 2hgkA14 ARG 25 HA -0.22 0.23 0.79 -0.75 4.34 4.39 2hgkA14 ARG 25 HB2 -0.23 -0.01 -0.09 -0.04 1.90 1.54 2hgkA14 ARG 25 HB3 -0.21 -0.07 0.02 -0.04 1.80 1.50 2hgkA14 ARG 25 HG2 -0.07 0.09 -0.19 -0.04 1.67 1.46 2hgkA14 ARG 25 HG3 -0.04 -0.04 -0.51 -0.04 1.67 1.03 2hgkA14 ARG 25 HD2 -0.04 -0.01 -0.11 -0.04 3.22 3.03 2hgkA14 ARG 25 HD3 -0.08 -0.01 -0.08 -0.04 3.22 3.01 2hgkA14 ASN 26 H -0.29 0.21 0.01 -0.55 8.53 7.92 2hgkA14 ASN 26 HA -0.57 0.09 0.53 -0.75 4.76 4.06 2hgkA14 ASN 26 HB2 -0.26 0.05 0.01 -0.04 2.88 2.64 2hgkA14 ASN 26 HB3 -0.23 -0.02 0.15 -0.04 2.79 2.65 2hgkA14 ASN 26 HD21 -0.24 -0.06 -0.03 -0.04 7.03 6.67 2hgkA14 ASN 26 HD22 -0.23 -0.00 -0.07 -0.04 7.74 7.39 2hgkA14 ASP 27 H -1.07 0.11 -0.01 -0.55 8.40 6.88 2hgkA14 ASP 27 HA -0.42 0.20 0.78 -0.75 4.63 4.44 2hgkA14 ASP 27 HB2 -0.43 -0.03 -0.01 -0.04 2.71 2.21 2hgkA14 ASP 27 HB3 -0.73 0.11 0.01 -0.04 2.70 2.05 2hgkA14 GLU 28 H -0.25 0.10 0.17 -0.55 8.60 8.08 2hgkA14 GLU 28 HA -0.13 0.26 0.71 -0.75 4.29 4.38 2hgkA14 GLU 28 HB2 -0.03 -0.06 0.04 -0.04 2.09 2.00 2hgkA14 GLU 28 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 2hgkA14 GLU 28 HG2 -0.11 0.08 -0.10 -0.04 2.34 2.18 2hgkA14 GLU 28 HG3 -0.14 -0.06 -0.02 -0.04 2.34 2.08 2hgkA14 PRO 29 HA 0.83 0.13 0.52 -0.51 4.44 5.40 2hgkA14 PRO 29 HB2 0.14 -0.00 0.21 -0.04 2.28 2.59 2hgkA14 PRO 29 HB3 0.10 0.06 0.09 -0.04 2.02 2.23 2hgkA14 PRO 29 HG2 0.17 0.03 0.08 -0.04 2.03 2.27 2hgkA14 PRO 29 HG3 0.50 0.08 0.06 -0.04 2.03 2.62 2hgkA14 PRO 29 HD2 0.15 0.08 0.11 -0.04 3.68 3.98 2hgkA14 PRO 29 HD3 0.22 0.19 0.22 -0.04 3.65 4.23 2hgkA14 GLN 30 H 0.21 0.56 -0.09 -0.55 8.47 8.61 2hgkA14 GLN 30 HA -0.07 0.10 0.32 -0.75 4.36 3.96 2hgkA14 GLN 30 HB2 -0.26 -0.03 0.17 -0.04 2.15 1.99 2hgkA14 GLN 30 HB3 -0.59 -0.04 0.06 -0.04 2.02 1.40 2hgkA14 GLN 30 HG2 -0.08 -0.01 0.01 -0.04 2.40 2.28 2hgkA14 GLN 30 HG3 0.01 0.23 0.08 -0.04 2.39 2.66 2hgkA14 GLN 30 HE21 -0.02 -0.07 0.09 -0.04 6.97 6.93 2hgkA14 GLN 30 HE22 0.02 0.05 0.05 -0.04 7.69 7.78 2hgkA14 PRO 31 HA 0.11 0.12 0.36 -0.51 4.44 4.51 2hgkA14 PRO 31 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 2hgkA14 PRO 31 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 2hgkA14 PRO 31 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2hgkA14 PRO 31 HG3 0.03 0.11 0.14 -0.04 2.03 2.27 2hgkA14 PRO 31 HD2 -0.08 0.03 0.22 -0.04 3.68 3.80 2hgkA14 PRO 31 HD3 0.02 0.35 0.28 -0.04 3.65 4.25 2hgkA14 HIS 32 H -0.20 0.14 -0.21 -0.55 8.41 7.59 2hgkA14 HIS 32 HA 0.01 0.13 0.34 -0.75 4.63 4.36 2hgkA14 HIS 32 HB2 0.00 0.05 0.04 -0.04 3.26 3.31 2hgkA14 HIS 32 HB3 0.01 0.01 0.05 -0.04 3.20 3.23 2hgkA14 HIS 32 HD2 0.01 0.01 0.00 -0.04 6.97 6.94 2hgkA14 HIS 32 HE1 -0.01 0.10 0.00 -0.04 7.75 7.79 2hgkA14 GLN 33 H -0.24 0.25 -0.50 -0.55 8.47 7.44 2hgkA14 GLN 33 HA -0.04 0.05 0.47 -0.75 4.36 4.09 2hgkA14 GLN 33 HB2 -0.21 0.01 0.04 -0.04 2.15 1.95 2hgkA14 GLN 33 HB3 -0.59 0.24 0.18 -0.04 2.02 1.81 2hgkA14 GLN 33 HG2 -1.53 0.02 -0.31 -0.04 2.40 0.54 2hgkA14 GLN 33 HG3 -0.39 -0.02 -0.08 -0.04 2.39 1.86 2hgkA14 GLN 33 HE21 -0.04 0.00 -0.07 -0.04 6.97 6.82 2hgkA14 GLN 33 HE22 -0.80 -0.00 -0.11 -0.04 7.69 6.73 2hgkA14 PHE 34 H -0.35 0.41 -0.02 -0.55 8.34 7.83 2hgkA14 PHE 34 HA -0.89 0.07 0.30 -0.75 4.62 3.34 2hgkA14 PHE 34 HB2 -0.12 0.06 0.01 -0.04 3.15 3.06 2hgkA14 PHE 34 HB3 -0.09 0.02 0.06 -0.04 3.06 3.00 2hgkA14 PHE 34 HD2 -0.17 0.06 -0.15 -0.04 7.28 6.97 2hgkA14 PHE 34 HE2 -0.12 -0.12 -0.08 -0.04 7.38 7.02 2hgkA14 PHE 34 HZ -0.45 0.03 -0.08 -0.04 7.32 6.79 2hgkA14 ASN 35 H 0.04 0.22 -0.64 -0.55 8.53 7.61 2hgkA14 ASN 35 HA 0.12 0.12 0.57 -0.75 4.76 4.82 2hgkA14 ASN 35 HB2 0.08 0.03 0.05 -0.04 2.88 2.99 2hgkA14 ASN 35 HB3 0.08 0.01 0.02 -0.04 2.79 2.86 2hgkA14 ASN 35 HD21 0.07 0.02 -0.11 -0.04 7.03 6.97 2hgkA14 ASN 35 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.71 2hgkA14 SER 36 H 0.10 0.39 -0.42 -0.55 8.46 7.98 2hgkA14 SER 36 HA 0.10 0.09 0.66 -0.75 4.49 4.58 2hgkA14 SER 36 HB2 0.37 0.08 0.19 -0.04 3.95 4.54 2hgkA14 SER 36 HB3 0.14 -0.17 0.12 -0.04 3.93 3.98 2hgkA14 THR 37 H 0.46 0.23 -0.28 -0.55 8.28 8.14 2hgkA14 THR 37 HA 0.30 0.10 0.24 -0.75 4.39 4.28 2hgkA14 THR 37 HB 0.07 0.19 -0.21 -0.04 4.32 4.33 2hgkA14 THR 37 HG23 0.04 -0.03 0.03 -0.04 1.22 1.22 2hgkA14 GLN 38 H 0.11 0.01 -1.11 -0.55 8.47 6.93 2hgkA14 GLN 38 HA -0.14 0.17 0.49 -0.75 4.36 4.13 2hgkA14 GLN 38 HB2 -0.04 -0.17 0.06 -0.04 2.15 1.96 2hgkA14 GLN 38 HB3 -0.14 -0.08 0.05 -0.04 2.02 1.81 2hgkA14 GLN 38 HG2 -0.04 0.08 0.04 -0.04 2.40 2.44 2hgkA14 GLN 38 HG3 0.02 0.25 0.00 -0.04 2.39 2.62 2hgkA14 GLN 38 HE21 -0.01 0.09 0.01 -0.04 6.97 7.02 2hgkA14 GLN 38 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 2hgkA14 PRO 39 HA -0.42 0.15 0.32 -0.51 4.44 3.98 2hgkA14 PRO 39 HB2 -1.56 -0.04 0.05 -0.04 2.28 0.69 2hgkA14 PRO 39 HB3 -0.60 0.07 0.09 -0.04 2.02 1.54 2hgkA14 PRO 39 HG2 -0.36 0.03 0.11 -0.04 2.03 1.77 2hgkA14 PRO 39 HG3 -0.28 0.12 0.13 -0.04 2.03 1.96 2hgkA14 PRO 39 HD2 -0.27 0.01 0.21 -0.04 3.68 3.59 2hgkA14 PRO 39 HD3 -0.21 0.24 0.26 -0.04 3.65 3.90 2hgkA14 PHE 40 H -0.61 0.01 -0.28 -0.55 8.34 6.90 2hgkA14 PHE 40 HA -1.66 0.26 0.75 -0.75 4.62 3.22 2hgkA14 PHE 40 HB2 -0.72 -0.05 -0.07 -0.04 3.15 2.26 2hgkA14 PHE 40 HB3 -1.50 0.05 0.03 -0.04 3.06 1.60 2hgkA14 PHE 40 HD2 -0.99 0.01 -0.06 -0.04 7.28 6.19 2hgkA14 PHE 40 HE2 -0.47 -0.00 -0.03 -0.04 7.38 6.84 2hgkA14 PHE 40 HZ -0.48 0.11 0.04 -0.04 7.32 6.94 2hgkA14 PHE 41 H -0.56 0.32 -0.55 -0.55 8.34 7.00 2hgkA14 PHE 41 HA -0.03 -0.05 0.23 -0.75 4.62 4.02 2hgkA14 PHE 41 HB2 0.09 0.20 -0.04 -0.04 3.15 3.37 2hgkA14 PHE 41 HB3 0.01 -0.09 0.16 -0.04 3.06 3.10 2hgkA14 PHE 41 HD2 0.33 -0.09 -0.12 -0.04 7.28 7.35 2hgkA14 PHE 41 HE2 0.22 -0.02 -0.05 -0.04 7.38 7.50 2hgkA14 PHE 41 HZ 0.28 0.01 -0.05 -0.04 7.32 7.52 2hgkA14 MET 42 H -0.07 -0.05 -0.27 -0.55 8.47 7.53 2hgkA14 MET 42 HA -0.05 0.32 0.06 -0.75 4.52 4.10 2hgkA14 MET 42 HB2 -0.03 -0.07 0.01 -0.04 2.15 2.03 2hgkA14 MET 42 HB3 -0.02 0.05 -0.00 -0.04 2.03 2.01 2hgkA14 MET 42 HG2 -0.15 0.07 -0.04 -0.04 2.63 2.48 2hgkA14 MET 42 HG3 -0.05 -0.20 -0.09 -0.04 2.56 2.18 2hgkA14 MET 42 HE3 -0.01 -0.02 0.01 -0.04 2.10 2.04 2hgkA14 ASP 43 H 0.04 -0.07 -0.43 -0.55 8.40 7.39 2hgkA14 ASP 43 HA 0.01 0.12 0.55 -0.75 4.63 4.56 2hgkA14 ASP 43 HB2 0.02 -0.04 0.06 -0.04 2.71 2.71 2hgkA14 ASP 43 HB3 0.04 -0.03 0.08 -0.04 2.70 2.75 2hgkA14 THR 44 H 0.09 0.08 0.01 -0.55 8.28 7.91 2hgkA14 THR 44 HA 0.03 0.09 0.40 -0.75 4.39 4.16 2hgkA14 THR 44 HB 0.17 -0.08 -0.01 -0.04 4.32 4.36 2hgkA14 THR 44 HG23 0.05 0.03 -0.12 -0.04 1.22 1.14 2hgkA14 MET 45 H 0.11 0.68 -0.04 -0.55 8.47 8.67 2hgkA14 MET 45 HA 0.11 0.07 0.74 -0.75 4.52 4.69 2hgkA14 MET 45 HB2 0.15 -0.09 -0.14 -0.04 2.15 2.03 2hgkA14 MET 45 HB3 0.31 0.09 -0.02 -0.04 2.03 2.37 2hgkA14 MET 45 HG2 0.33 0.27 -0.08 -0.04 2.63 3.11 2hgkA14 MET 45 HG3 0.20 -0.07 0.08 -0.04 2.56 2.73 2hgkA14 MET 45 HE3 0.27 -0.01 -0.22 -0.04 2.10 2.11 2hgkA14 GLU 46 H 0.11 0.07 0.10 -0.55 8.60 8.34 2hgkA14 GLU 46 HA 0.03 0.22 0.55 -0.75 4.29 4.33 2hgkA14 GLU 46 HB2 0.09 0.04 0.12 -0.04 2.09 2.30 2hgkA14 GLU 46 HB3 0.03 -0.06 0.16 -0.04 1.99 2.09 2hgkA14 GLU 46 HG2 0.03 -0.02 0.05 -0.04 2.34 2.35 2hgkA14 GLU 46 HG3 0.03 0.10 -0.01 -0.04 2.34 2.42 2hgkA14 PRO 47 HA -0.00 0.08 0.40 -0.51 4.44 4.41 2hgkA14 PRO 47 HB2 -0.21 0.02 -0.06 -0.04 2.28 1.99 2hgkA14 PRO 47 HB3 -0.57 -0.02 0.06 -0.04 2.02 1.45 2hgkA14 PRO 47 HG2 -0.25 0.06 0.09 -0.04 2.03 1.89 2hgkA14 PRO 47 HG3 -0.14 0.03 0.08 -0.04 2.03 1.96 2hgkA14 PRO 47 HD2 -0.05 0.08 0.24 -0.04 3.68 3.91 2hgkA14 PRO 47 HD3 -0.05 0.24 0.24 -0.04 3.65 4.05 2hgkA14 LEU 48 H 0.09 0.09 -0.32 -0.55 8.37 7.68 2hgkA14 LEU 48 HA 0.20 0.06 0.64 -0.75 4.35 4.49 2hgkA14 LEU 48 HB2 0.11 0.01 0.05 -0.04 1.64 1.77 2hgkA14 LEU 48 HB3 0.16 0.05 0.02 -0.04 1.64 1.83 2hgkA14 LEU 48 HG 0.05 -0.03 0.01 -0.04 1.64 1.62 2hgkA14 LEU 48 HD13 0.06 0.02 0.02 -0.04 0.93 0.99 2hgkA14 LEU 48 HD23 0.05 0.02 -0.00 -0.04 0.89 0.91 2hgkA14 GLU 49 H 0.22 0.17 0.16 -0.55 8.60 8.60 2hgkA14 GLU 49 HA 0.21 0.09 0.39 -0.75 4.29 4.22 2hgkA14 GLU 49 HB2 0.17 0.24 0.15 -0.04 2.09 2.62 2hgkA14 GLU 49 HB3 0.12 -0.04 0.05 -0.04 1.99 2.07 2hgkA14 GLU 49 HG2 0.17 -0.07 -0.49 -0.04 2.34 1.91 2hgkA14 GLU 49 HG3 0.10 0.01 -0.11 -0.04 2.34 2.29 2hgkA14 TRP 50 H 0.43 0.35 -1.31 -0.55 7.97 6.89 2hgkA14 TRP 50 HA 0.22 0.08 0.40 -0.75 4.62 4.56 2hgkA14 TRP 50 HB2 0.20 0.35 -0.03 -0.04 3.23 3.71 2hgkA14 TRP 50 HB3 0.27 0.02 -0.02 -0.04 3.23 3.45 2hgkA14 TRP 50 HD1 0.29 -0.01 -0.07 -0.04 7.22 7.38 2hgkA14 TRP 50 HE1 0.43 -0.01 -0.21 -0.04 10.20 10.37 2hgkA14 TRP 50 HE3 0.45 0.03 -0.21 -0.04 7.59 7.82 2hgkA14 TRP 50 HZ2 -0.02 0.24 0.08 -0.04 7.44 7.71 2hgkA14 TRP 50 HZ3 0.49 -0.05 -0.08 -0.04 7.13 7.44 2hgkA14 TRP 50 HH2 0.34 -0.00 -0.07 -0.04 7.19 7.42 2hgkA14 LEU 51 H 0.38 0.09 -0.37 -0.55 8.37 7.92 2hgkA14 LEU 51 HA 0.10 0.02 0.36 -0.75 4.35 4.07 2hgkA14 LEU 51 HB2 0.17 -0.00 0.01 -0.04 1.64 1.78 2hgkA14 LEU 51 HB3 0.11 -0.01 -0.02 -0.04 1.64 1.68 2hgkA14 LEU 51 HG 0.30 0.10 0.07 -0.04 1.64 2.06 2hgkA14 LEU 51 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.85 2hgkA14 LEU 51 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.74 2hgkA14 GLN 52 H 0.12 0.42 -0.44 -0.55 8.47 8.02 2hgkA14 GLN 52 HA 0.12 0.08 0.90 -0.75 4.36 4.71 2hgkA14 GLN 52 HB2 -0.16 -0.05 0.14 -0.04 2.15 2.04 2hgkA14 GLN 52 HB3 0.38 0.01 -0.01 -0.04 2.02 2.36 2hgkA14 GLN 52 HG2 0.13 0.12 0.17 -0.04 2.40 2.78 2hgkA14 GLN 52 HG3 0.12 0.07 0.13 -0.04 2.39 2.66 2hgkA14 GLN 52 HE21 0.10 0.61 0.02 -0.04 6.97 7.66 2hgkA14 GLN 52 HE22 -0.02 -0.14 -0.19 -0.04 7.69 7.30 2hgkA14 TRP 53 H 0.10 0.14 0.06 -0.55 7.97 7.72 2hgkA14 TRP 53 HA -0.11 0.03 0.37 -0.75 4.62 4.16 2hgkA14 TRP 53 HB2 -0.19 -0.07 -0.13 -0.04 3.23 2.80 2hgkA14 TRP 53 HB3 -0.09 0.29 0.15 -0.04 3.23 3.55 2hgkA14 TRP 53 HD1 -0.02 0.03 -0.10 -0.04 7.22 7.09 2hgkA14 TRP 53 HE1 0.08 0.17 -0.24 -0.04 10.20 10.17 2hgkA14 TRP 53 HE3 -0.09 -0.03 0.07 -0.04 7.59 7.50 2hgkA14 TRP 53 HZ2 0.06 -0.11 -0.39 -0.04 7.44 6.96 2hgkA14 TRP 53 HZ3 -0.04 -0.01 0.01 -0.04 7.13 7.05 2hgkA14 TRP 53 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 2hgkA14 VAL 54 H -0.12 0.76 -0.43 -0.55 8.24 7.90 2hgkA14 VAL 54 HA -0.26 0.18 0.86 -0.75 4.13 4.15 2hgkA14 VAL 54 HB -0.86 0.10 0.15 -0.04 2.12 1.47 2hgkA14 VAL 54 HG13 0.40 -0.00 -0.15 -0.04 0.97 1.17 2hgkA14 VAL 54 HG23 0.08 0.01 -0.08 -0.04 0.95 0.92 2hgkA14 LEU 55 H -0.84 0.52 -0.02 -0.55 8.37 7.49 2hgkA14 LEU 55 HA -0.42 0.04 0.18 -0.75 4.35 3.39 2hgkA14 LEU 55 HB2 -1.48 0.06 0.06 -0.04 1.64 0.24 2hgkA14 LEU 55 HB3 -0.34 0.22 0.17 -0.04 1.64 1.65 2hgkA14 LEU 55 HG 0.01 -0.02 -0.22 -0.04 1.64 1.37 2hgkA14 LEU 55 HD13 0.27 -0.01 -0.04 -0.04 0.93 1.11 2hgkA14 LEU 55 HD23 0.21 -0.01 -0.02 -0.04 0.89 1.03 2hgkA14 ILE 56 H -0.08 0.27 -0.10 -0.55 8.25 7.80 2hgkA14 ILE 56 HA 0.05 0.03 0.33 -0.75 4.18 3.83 2hgkA14 ILE 56 HB 0.19 -0.08 0.12 -0.04 1.89 2.08 2hgkA14 ILE 56 HG12 0.11 -0.06 0.11 -0.04 1.49 1.60 2hgkA14 ILE 56 HG13 0.10 0.42 0.24 -0.04 1.21 1.92 2hgkA14 ILE 56 HG23 0.29 -0.01 -0.12 -0.04 0.93 1.05 2hgkA14 ILE 56 HD13 0.29 -0.03 -0.00 -0.04 0.88 1.09 2hgkA14 PRO 57 HA 0.16 0.03 0.39 -0.51 4.44 4.50 2hgkA14 PRO 57 HB2 -0.16 0.16 -0.05 -0.04 2.28 2.19 2hgkA14 PRO 57 HB3 -0.05 -0.00 0.06 -0.04 2.02 1.98 2hgkA14 PRO 57 HG2 -0.10 0.31 -0.05 -0.04 2.03 2.15 2hgkA14 PRO 57 HG3 0.10 -0.02 0.00 -0.04 2.03 2.06 2hgkA14 PRO 57 HD2 -0.09 0.26 -0.85 -0.04 3.68 2.96 2hgkA14 PRO 57 HD3 0.09 -0.07 -0.09 -0.04 3.65 3.54 2hgkA14 ARG 58 H -0.07 0.66 -0.28 -0.55 8.46 8.22 2hgkA14 ARG 58 HA -0.06 0.01 0.43 -0.75 4.34 3.97 2hgkA14 ARG 58 HB2 -0.05 0.08 0.05 -0.04 1.90 1.94 2hgkA14 ARG 58 HB3 -0.07 0.06 0.03 -0.04 1.80 1.78 2hgkA14 ARG 58 HG2 -0.05 -0.05 -0.13 -0.04 1.67 1.40 2hgkA14 ARG 58 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.61 2hgkA14 ARG 58 HD2 0.15 -0.01 -0.08 -0.04 3.22 3.24 2hgkA14 ARG 58 HD3 0.02 -0.00 -0.09 -0.04 3.22 3.10 2hgkA14 MET 59 H -0.02 0.63 -0.12 -0.55 8.47 8.41 2hgkA14 MET 59 HA -0.00 0.04 0.58 -0.75 4.52 4.38 2hgkA14 MET 59 HB2 0.01 0.20 0.15 -0.04 2.15 2.47 2hgkA14 MET 59 HB3 0.01 -0.07 -0.02 -0.04 2.03 1.91 2hgkA14 MET 59 HG2 0.28 -0.04 -0.02 -0.04 2.63 2.80 2hgkA14 MET 59 HG3 0.26 -0.04 0.02 -0.04 2.56 2.75 2hgkA14 MET 59 HE3 -0.72 -0.01 -0.05 -0.04 2.10 1.29 2hgkA14 HIS 60 H 0.07 0.48 -0.15 -0.55 8.41 8.26 2hgkA14 HIS 60 HA -0.01 -0.01 0.50 -0.75 4.63 4.35 2hgkA14 HIS 60 HB2 -0.02 0.14 0.22 -0.04 3.26 3.57 2hgkA14 HIS 60 HB3 -0.01 -0.03 -0.02 -0.04 3.20 3.10 2hgkA14 HIS 60 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 2hgkA14 HIS 60 HE1 0.05 -0.04 -0.08 -0.04 7.75 7.64 2hgkA14 ASP 61 H 0.04 0.51 -0.29 -0.55 8.40 8.12 2hgkA14 ASP 61 HA -0.01 0.01 0.44 -0.75 4.63 4.32 2hgkA14 ASP 61 HB2 -0.04 -0.02 0.12 -0.04 2.71 2.73 2hgkA14 ASP 61 HB3 -0.03 0.34 0.23 -0.04 2.70 3.21 2hgkA14 LEU 62 H -0.02 0.40 -0.12 -0.55 8.37 8.08 2hgkA14 LEU 62 HA -0.04 0.02 0.32 -0.75 4.35 3.90 2hgkA14 LEU 62 HB2 -0.03 0.03 0.13 -0.04 1.64 1.73 2hgkA14 LEU 62 HB3 0.01 0.09 0.18 -0.04 1.64 1.87 2hgkA14 LEU 62 HG 0.03 0.04 -0.23 -0.04 1.64 1.44 2hgkA14 LEU 62 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.85 2hgkA14 LEU 62 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.93 2hgkA14 LEU 63 H -0.05 0.65 -0.19 -0.55 8.37 8.24 2hgkA14 LEU 63 HA -0.30 0.02 0.44 -0.75 4.35 3.76 2hgkA14 LEU 63 HB2 -0.06 0.07 0.16 -0.04 1.64 1.77 2hgkA14 LEU 63 HB3 -0.05 -0.08 0.05 -0.04 1.64 1.52 2hgkA14 LEU 63 HG -0.04 0.37 0.07 -0.04 1.64 2.00 2hgkA14 LEU 63 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.59 2hgkA14 LEU 63 HD23 0.07 -0.03 0.03 -0.04 0.89 0.91 2hgkA14 ASP 64 H -0.05 0.67 -0.09 -0.55 8.40 8.39 2hgkA14 ASP 64 HA -0.05 -0.01 0.42 -0.75 4.63 4.23 2hgkA14 ASP 64 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 2hgkA14 ASP 64 HB3 -0.02 0.07 0.18 -0.04 2.70 2.88 2hgkA14 ASN 65 H -0.08 0.63 -0.10 -0.55 8.53 8.44 2hgkA14 ASN 65 HA -0.06 0.03 0.48 -0.75 4.76 4.46 2hgkA14 ASN 65 HB2 -0.06 0.06 0.07 -0.04 2.88 2.90 2hgkA14 ASN 65 HB3 -0.04 -0.06 0.07 -0.04 2.79 2.72 2hgkA14 ASN 65 HD21 -0.04 -0.03 -0.10 -0.04 7.03 6.82 2hgkA14 ASN 65 HD22 -0.04 -0.09 -0.04 -0.04 7.74 7.53 2hgkA14 LYS 66 H -0.23 0.15 -0.82 -0.55 8.42 6.97 2hgkA14 LYS 66 HA -0.70 0.03 0.29 -0.75 4.32 3.18 2hgkA14 LYS 66 HB2 -0.06 0.16 -0.05 -0.04 1.87 1.88 2hgkA14 LYS 66 HB3 -0.04 -0.14 0.16 -0.04 1.79 1.73 2hgkA14 LYS 66 HG2 -0.12 -0.06 0.02 -0.04 1.46 1.26 2hgkA14 LYS 66 HG3 -0.10 0.32 -0.35 -0.04 1.46 1.29 2hgkA14 LYS 66 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 2hgkA14 LYS 66 HD3 -0.01 -0.11 -0.00 -0.04 1.68 1.52 2hgkA14 LYS 66 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 2hgkA14 LYS 66 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.88 2hgkA14 GLN 67 H -0.13 0.26 -0.17 -0.55 8.47 7.88 2hgkA14 GLN 67 HA 0.03 0.13 0.54 -0.75 4.36 4.30 2hgkA14 GLN 67 HB2 -0.00 -0.02 -0.04 -0.04 2.15 2.05 2hgkA14 GLN 67 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 2hgkA14 GLN 67 HG2 -0.05 -0.05 -0.17 -0.04 2.40 2.09 2hgkA14 GLN 67 HG3 -0.03 -0.06 -0.02 -0.04 2.39 2.24 2hgkA14 GLN 67 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 2hgkA14 GLN 67 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.55 2hgkA14 PRO 68 HA 0.14 -0.04 0.49 -0.51 4.44 4.52 2hgkA14 PRO 68 HB2 -0.14 0.03 -0.00 -0.04 2.28 2.13 2hgkA14 PRO 68 HB3 0.16 0.05 0.13 -0.04 2.02 2.32 2hgkA14 PRO 68 HG2 0.10 0.01 0.07 -0.04 2.03 2.17 2hgkA14 PRO 68 HG3 0.16 0.07 0.12 -0.04 2.03 2.33 2hgkA14 PRO 68 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 2hgkA14 PRO 68 HD3 0.06 0.19 0.25 -0.04 3.65 4.10 2hgkA14 LEU 69 H 0.08 0.03 0.16 -0.55 8.37 8.10 2hgkA14 LEU 69 HA 0.13 0.12 0.30 -0.75 4.35 4.15 2hgkA14 LEU 69 HB2 0.12 -0.02 0.08 -0.04 1.64 1.78 2hgkA14 LEU 69 HB3 0.30 -0.05 0.10 -0.04 1.64 1.95 2hgkA14 LEU 69 HG 0.00 -0.02 0.08 -0.04 1.64 1.66 2hgkA14 LEU 69 HD13 -0.16 -0.06 -0.03 -0.04 0.93 0.64 2hgkA14 LEU 69 HD23 0.13 0.02 -0.07 -0.04 0.89 0.94 2hgkA14 PRO 70 HA -0.05 0.12 0.33 -0.51 4.44 4.33 2hgkA14 PRO 70 HB2 0.00 -0.10 -0.11 -0.04 2.28 2.03 2hgkA14 PRO 70 HB3 -0.06 0.07 0.03 -0.04 2.02 2.03 2hgkA14 PRO 70 HG2 -0.34 0.00 0.04 -0.04 2.03 1.69 2hgkA14 PRO 70 HG3 -0.11 0.09 0.07 -0.04 2.03 2.04 2hgkA14 PRO 70 HD2 0.39 0.03 0.18 -0.04 3.68 4.24 2hgkA14 PRO 70 HD3 0.11 0.20 0.18 -0.04 3.65 4.10 2hgkA14 GLY 71 H 0.20 0.07 -0.32 -0.55 8.43 7.84 2hgkA14 GLY 71 HA2 0.17 0.28 0.34 -0.51 4.01 4.30 2hgkA14 GLY 71 HA3 0.15 0.17 0.40 -0.51 4.01 4.22 2hgkA14 ALA 72 H 0.08 0.22 -1.10 -0.55 8.40 7.06 2hgkA14 ALA 72 HA 0.07 0.17 0.80 -0.75 4.34 4.63 2hgkA14 ALA 72 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 2hgkA14 PHE 73 H 0.14 0.27 -0.37 -0.55 8.34 7.83 2hgkA14 PHE 73 HA -0.11 0.18 0.75 -0.75 4.62 4.69 2hgkA14 PHE 73 HB2 -0.27 0.06 -0.13 -0.04 3.15 2.77 2hgkA14 PHE 73 HB3 -0.53 -0.04 0.07 -0.04 3.06 2.52 2hgkA14 PHE 73 HD2 -0.76 0.02 -0.02 -0.04 7.28 6.48 2hgkA14 PHE 73 HE2 -0.15 0.00 -0.09 -0.04 7.38 7.10 2hgkA14 PHE 73 HZ 0.25 0.01 -0.10 -0.04 7.32 7.44 2hgkA14 ALA 74 H -0.18 0.24 -0.00 -0.55 8.40 7.91 2hgkA14 ALA 74 HA -0.08 0.17 0.97 -0.75 4.34 4.64 2hgkA14 ALA 74 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 2hgkA14 VAL 75 H -0.02 0.04 0.18 -0.55 8.24 7.89 2hgkA14 VAL 75 HA 0.13 0.24 0.90 -0.75 4.13 4.65 2hgkA14 VAL 75 HB 0.38 0.01 0.02 -0.04 2.12 2.48 2hgkA14 VAL 75 HG13 -0.09 0.04 -0.24 -0.04 0.97 0.63 2hgkA14 VAL 75 HG23 0.11 0.01 -0.05 -0.04 0.95 0.98 2hgkA14 ALA 76 H 0.07 -0.00 0.14 -0.55 8.40 8.05 2hgkA14 ALA 76 HA 0.09 0.08 0.31 -0.75 4.34 4.07 2hgkA14 ALA 76 HB3 0.05 0.05 -0.00 -0.04 1.41 1.46 2hgkA14 PRO 77 HA 0.02 0.12 0.35 -0.51 4.44 4.41 2hgkA14 PRO 77 HB2 0.03 0.10 -0.13 -0.04 2.28 2.23 2hgkA14 PRO 77 HB3 0.02 0.07 0.03 -0.04 2.02 2.11 2hgkA14 PRO 77 HG2 0.05 0.05 -0.19 -0.04 2.03 1.89 2hgkA14 PRO 77 HG3 0.03 0.12 -0.04 -0.04 2.03 2.10 2hgkA14 PRO 77 HD2 0.05 -0.20 -0.02 -0.04 3.68 3.47 2hgkA14 PRO 77 HD3 0.04 0.20 0.07 -0.04 3.65 3.92 2hgkA14 TYR 78 H 0.13 0.08 -0.65 -0.55 8.29 7.30 2hgkA14 TYR 78 HA -0.13 0.12 0.47 -0.75 4.56 4.26 2hgkA14 TYR 78 HB2 -0.16 0.03 0.02 -0.04 3.06 2.91 2hgkA14 TYR 78 HB3 -0.20 0.13 0.11 -0.04 2.98 2.97 2hgkA14 TYR 78 HD2 -0.61 0.03 -0.02 -0.04 7.15 6.50 2hgkA14 TYR 78 HE2 -0.70 0.02 -0.02 -0.04 6.85 6.11 2hgkA14 TYR 79 H 0.20 0.67 0.04 -0.55 8.29 8.65 2hgkA14 TYR 79 HA -0.33 -0.03 0.46 -0.75 4.56 3.90 2hgkA14 TYR 79 HB2 -0.02 0.08 0.12 -0.04 3.06 3.20 2hgkA14 TYR 79 HB3 -0.05 -0.01 -0.00 -0.04 2.98 2.87 2hgkA14 TYR 79 HD2 0.03 0.13 0.02 -0.04 7.15 7.29 2hgkA14 TYR 79 HE2 0.18 0.04 -0.05 -0.04 6.85 6.98 2hgkA14 GLU 80 H 0.01 0.45 -0.39 -0.55 8.60 8.12 2hgkA14 GLU 80 HA -0.01 0.03 0.42 -0.75 4.29 3.97 2hgkA14 GLU 80 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 2hgkA14 GLU 80 HB3 -0.02 0.20 0.02 -0.04 1.99 2.15 2hgkA14 GLU 80 HG2 -0.03 0.03 -0.09 -0.04 2.34 2.21 2hgkA14 GLU 80 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 2hgkA14 MET 81 H -0.20 0.24 -0.64 -0.55 8.47 7.32 2hgkA14 MET 81 HA -0.12 0.13 0.74 -0.75 4.52 4.52 2hgkA14 MET 81 HB2 -0.33 0.12 0.19 -0.04 2.15 2.09 2hgkA14 MET 81 HB3 -0.18 -0.05 -0.01 -0.04 2.03 1.75 2hgkA14 MET 81 HG2 -0.08 -0.03 -0.04 -0.04 2.63 2.44 2hgkA14 MET 81 HG3 -0.09 0.08 -0.06 -0.04 2.56 2.45 2hgkA14 MET 81 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 2hgkA14 ALA 82 H -0.57 0.63 0.22 -0.55 8.40 8.13 2hgkA14 ALA 82 HA -0.37 0.03 0.32 -0.75 4.34 3.56 2hgkA14 ALA 82 HB3 -0.95 -0.03 0.06 -0.04 1.41 0.45 2hgkA14 LEU 83 H -0.17 0.51 -0.13 -0.55 8.37 8.03 2hgkA14 LEU 83 HA -0.03 0.01 0.68 -0.75 4.35 4.26 2hgkA14 LEU 83 HB2 0.02 0.15 0.18 -0.04 1.64 1.94 2hgkA14 LEU 83 HB3 0.03 -0.01 0.10 -0.04 1.64 1.73 2hgkA14 LEU 83 HG 0.25 -0.07 0.07 -0.04 1.64 1.85 2hgkA14 LEU 83 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.95 2hgkA14 LEU 83 HD23 0.13 -0.00 -0.05 -0.04 0.89 0.92 2hgkA14 ALA 84 H -0.05 0.35 0.13 -0.55 8.40 8.28 2hgkA14 ALA 84 HA -0.04 0.16 0.37 -0.75 4.34 4.07 2hgkA14 ALA 84 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 2hgkA14 THR 85 H -0.02 0.17 0.12 -0.55 8.28 8.00 2hgkA14 THR 85 HA -0.00 0.15 0.24 -0.75 4.39 4.02 2hgkA14 THR 85 HB -0.01 0.01 0.07 -0.04 4.32 4.35 2hgkA14 THR 85 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 2hgkA14 ASP 86 H 0.02 0.07 -1.22 -0.55 8.40 6.72 2hgkA14 ASP 86 HA 0.02 0.07 0.49 -0.75 4.63 4.45 2hgkA14 ASP 86 HB2 0.02 -0.04 0.02 -0.04 2.71 2.67 2hgkA14 ASP 86 HB3 0.05 0.02 0.03 -0.04 2.70 2.75 2hgkA14 HIS 87 H 0.11 0.26 -0.07 -0.55 8.41 8.16 2hgkA14 HIS 87 HA 0.02 0.22 0.92 -0.75 4.63 5.04 2hgkA14 HIS 87 HB2 0.04 -0.04 -0.01 -0.04 3.26 3.22 2hgkA14 HIS 87 HB3 0.03 -0.03 0.13 -0.04 3.20 3.28 2hgkA14 HIS 87 HD2 0.01 -0.09 -0.13 -0.04 6.97 6.72 2hgkA14 HIS 87 HE1 0.09 -0.03 -0.00 -0.04 7.75 7.76 2hgkA14 PRO 88 HA -0.08 0.03 0.42 -0.51 4.44 4.31 2hgkA14 PRO 88 HB2 -0.14 0.03 -0.01 -0.04 2.28 2.11 2hgkA14 PRO 88 HB3 -0.07 -0.02 0.13 -0.04 2.02 2.02 2hgkA14 PRO 88 HG2 -0.10 0.03 0.05 -0.04 2.03 1.97 2hgkA14 PRO 88 HG3 -0.06 0.11 0.01 -0.04 2.03 2.04 2hgkA14 PRO 88 HD2 -0.37 0.08 0.15 -0.04 3.68 3.50 2hgkA14 PRO 88 HD3 -0.09 0.39 0.09 -0.04 3.65 4.00 2hgkA14 GLN 89 H -0.06 0.14 0.17 -0.55 8.47 8.17 2hgkA14 GLN 89 HA -0.02 -0.03 0.35 -0.75 4.36 3.90 2hgkA14 GLN 89 HB2 -0.06 0.37 0.07 -0.04 2.15 2.49 2hgkA14 GLN 89 HB3 0.01 -0.06 0.23 -0.04 2.02 2.17 2hgkA14 GLN 89 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 2hgkA14 GLN 89 HG3 -0.05 -0.05 -0.17 -0.04 2.39 2.08 2hgkA14 GLN 89 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 2hgkA14 GLN 89 HE22 0.06 0.04 -0.01 -0.04 7.69 7.72 2hgkA14 ARG 90 H -0.02 0.11 -0.15 -0.55 8.46 7.85 2hgkA14 ARG 90 HA -0.00 0.16 0.45 -0.75 4.34 4.20 2hgkA14 ARG 90 HB2 0.02 0.01 0.07 -0.04 1.90 1.95 2hgkA14 ARG 90 HB3 0.02 0.31 0.04 -0.04 1.80 2.13 2hgkA14 ARG 90 HG2 -0.01 -0.15 0.04 -0.04 1.67 1.51 2hgkA14 ARG 90 HG3 -0.00 -0.07 -0.22 -0.04 1.67 1.33 2hgkA14 ARG 90 HD2 -0.00 0.17 -0.01 -0.04 3.22 3.34 2hgkA14 ARG 90 HD3 -0.00 0.08 -0.13 -0.04 3.22 3.13 2hgkA14 ALA 91 H -0.01 0.05 -0.20 -0.55 8.40 7.69 2hgkA14 ALA 91 HA -0.00 0.11 0.35 -0.75 4.34 4.05 2hgkA14 ALA 91 HB3 -0.00 0.04 0.03 -0.04 1.41 1.43 2hgkA14 LEU 92 H -0.02 0.17 -0.42 -0.55 8.37 7.56 2hgkA14 LEU 92 HA 0.01 0.08 0.49 -0.75 4.35 4.18 2hgkA14 LEU 92 HB2 -0.07 0.19 0.10 -0.04 1.64 1.82 2hgkA14 LEU 92 HB3 0.04 0.02 0.02 -0.04 1.64 1.68 2hgkA14 LEU 92 HG 0.01 -0.13 0.04 -0.04 1.64 1.52 2hgkA14 LEU 92 HD13 0.12 0.04 0.04 -0.04 0.93 1.09 2hgkA14 LEU 92 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 2hgkA14 ILE 93 H -0.06 0.25 -0.23 -0.55 8.25 7.66 2hgkA14 ILE 93 HA -0.05 0.06 0.44 -0.75 4.18 3.88 2hgkA14 ILE 93 HB -0.05 0.16 0.15 -0.04 1.89 2.10 2hgkA14 ILE 93 HG12 -0.16 -0.01 -0.00 -0.04 1.49 1.28 2hgkA14 ILE 93 HG13 -0.16 0.05 0.10 -0.04 1.21 1.15 2hgkA14 ILE 93 HG23 -0.10 -0.01 -0.07 -0.04 0.93 0.70 2hgkA14 ILE 93 HD13 -0.13 0.02 0.00 -0.04 0.88 0.73 2hgkA14 LEU 94 H -0.02 0.64 -0.06 -0.55 8.37 8.38 2hgkA14 LEU 94 HA -0.02 -0.02 0.35 -0.75 4.35 3.90 2hgkA14 LEU 94 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 2hgkA14 LEU 94 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 2hgkA14 LEU 94 HG 0.01 0.27 -0.02 -0.04 1.64 1.85 2hgkA14 LEU 94 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 2hgkA14 LEU 94 HD23 0.05 0.01 -0.19 -0.04 0.89 0.71 2hgkA14 ALA 95 H -0.00 0.46 -0.50 -0.55 8.40 7.81 2hgkA14 ALA 95 HA 0.01 0.00 0.42 -0.75 4.34 4.02 2hgkA14 ALA 95 HB3 0.01 0.07 0.13 -0.04 1.41 1.58 2hgkA14 GLU 96 H 0.00 0.49 -0.06 -0.55 8.60 8.48 2hgkA14 GLU 96 HA 0.02 0.04 0.47 -0.75 4.29 4.05 2hgkA14 GLU 96 HB2 0.01 0.12 0.14 -0.04 2.09 2.32 2hgkA14 GLU 96 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 2hgkA14 GLU 96 HG2 0.02 0.11 0.08 -0.04 2.34 2.51 2hgkA14 GLU 96 HG3 0.03 0.01 -0.02 -0.04 2.34 2.33 2hgkA14 LEU 97 H -0.01 0.52 -0.31 -0.55 8.37 8.02 2hgkA14 LEU 97 HA 0.02 0.04 0.48 -0.75 4.35 4.14 2hgkA14 LEU 97 HB2 -0.02 0.11 0.17 -0.04 1.64 1.86 2hgkA14 LEU 97 HB3 -0.02 -0.16 -0.04 -0.04 1.64 1.38 2hgkA14 LEU 97 HG -0.11 0.37 -0.06 -0.04 1.64 1.80 2hgkA14 LEU 97 HD13 -0.35 -0.02 -0.15 -0.04 0.93 0.37 2hgkA14 LEU 97 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 2hgkA14 GLU 98 H 0.02 0.81 -0.03 -0.55 8.60 8.86 2hgkA14 GLU 98 HA 0.05 -0.09 0.45 -0.75 4.29 3.95 2hgkA14 GLU 98 HB2 0.02 0.19 0.16 -0.04 2.09 2.42 2hgkA14 GLU 98 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 2hgkA14 GLU 98 HG2 0.03 -0.12 0.04 -0.04 2.34 2.24 2hgkA14 GLU 98 HG3 0.02 0.34 0.11 -0.04 2.34 2.76 2hgkA14 LYS 99 H 0.03 0.41 -0.35 -0.55 8.42 7.96 2hgkA14 LYS 99 HA 0.03 0.04 0.46 -0.75 4.32 4.09 2hgkA14 LYS 99 HB2 0.02 0.28 0.22 -0.04 1.87 2.36 2hgkA14 LYS 99 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2hgkA14 LYS 99 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 2hgkA14 LYS 99 HG3 0.02 0.14 0.08 -0.04 1.46 1.66 2hgkA14 LYS 99 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 2hgkA14 LYS 99 HD3 0.01 -0.02 0.03 -0.04 1.68 1.67 2hgkA14 LYS 99 HE2 0.01 0.00 -0.06 -0.04 2.99 2.91 2hgkA14 LYS 99 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2hgkA14 LEU 100 H 0.06 0.48 -0.06 -0.55 8.37 8.30 2hgkA14 LEU 100 HA 0.03 0.02 0.41 -0.75 4.35 4.06 2hgkA14 LEU 100 HB2 0.09 0.05 0.13 -0.04 1.64 1.87 2hgkA14 LEU 100 HB3 0.17 0.07 0.16 -0.04 1.64 2.00 2hgkA14 LEU 100 HG 0.56 -0.02 -0.11 -0.04 1.64 2.02 2hgkA14 LEU 100 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2hgkA14 LEU 100 HD23 0.29 -0.00 -0.05 -0.04 0.89 1.09 2hgkA14 ASP 101 H 0.13 0.72 -0.10 -0.55 8.40 8.60 2hgkA14 ASP 101 HA 0.28 0.06 0.44 -0.75 4.63 4.66 2hgkA14 ASP 101 HB2 0.10 0.09 0.15 -0.04 2.71 3.01 2hgkA14 ASP 101 HB3 0.09 0.16 0.16 -0.04 2.70 3.06 2hgkA14 ALA 102 H 0.09 0.63 -0.21 -0.55 8.40 8.35 2hgkA14 ALA 102 HA 0.08 0.04 0.47 -0.75 4.34 4.18 2hgkA14 ALA 102 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 2hgkA14 LEU 103 H 0.04 0.40 -0.28 -0.55 8.37 7.98 2hgkA14 LEU 103 HA -0.04 0.02 0.44 -0.75 4.35 4.01 2hgkA14 LEU 103 HB2 -0.22 0.20 0.20 -0.04 1.64 1.78 2hgkA14 LEU 103 HB3 -0.21 -0.08 0.05 -0.04 1.64 1.35 2hgkA14 LEU 103 HG -0.03 0.51 0.06 -0.04 1.64 2.14 2hgkA14 LEU 103 HD13 -0.08 -0.05 -0.16 -0.04 0.93 0.61 2hgkA14 LEU 103 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.73 2hgkA14 PHE 104 H 0.15 0.51 -0.20 -0.55 8.34 8.25 2hgkA14 PHE 104 HA 0.07 0.01 0.50 -0.75 4.62 4.45 2hgkA14 PHE 104 HB2 0.18 0.26 0.12 -0.04 3.15 3.66 2hgkA14 PHE 104 HB3 0.16 -0.18 0.05 -0.04 3.06 3.05 2hgkA14 PHE 104 HD2 0.15 0.02 0.03 -0.04 7.28 7.44 2hgkA14 PHE 104 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.37 2hgkA14 PHE 104 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 2hgkA14 ALA 105 H 0.14 0.29 -0.70 -0.55 8.40 7.58 2hgkA14 ALA 105 HA 0.12 0.20 0.81 -0.75 4.34 4.72 2hgkA14 ALA 105 HB3 0.08 0.02 0.10 -0.04 1.41 1.58 2hgkA14 ASP 106 H 0.04 0.31 -0.37 -0.55 8.40 7.84 2hgkA14 ASP 106 HA 0.02 0.13 0.64 -0.75 4.63 4.67 2hgkA14 ASP 106 HB2 -0.01 0.04 0.15 -0.04 2.71 2.86 2hgkA14 ASP 106 HB3 -0.04 0.13 0.26 -0.04 2.70 3.01 2hgkA14 ASP 107 H 0.03 0.30 -0.02 -0.55 8.40 8.16 2hgkA14 ASP 107 HA 0.03 0.12 0.64 -0.75 4.63 4.66 2hgkA14 ASP 107 HB2 -0.05 -0.05 0.13 -0.04 2.71 2.70 2hgkA14 ASP 107 HB3 0.07 0.05 0.12 -0.04 2.70 2.89 2hgkA14 ALA 108 H 0.07 0.14 -1.31 -0.55 8.40 6.75 2hgkA14 ALA 108 HA 0.15 0.25 0.52 -0.75 4.34 4.51 2hgkA14 ALA 108 HB3 0.09 0.08 0.02 -0.04 1.41 1.56 2hgkA14 SER 109 H 0.02 0.16 -0.37 -0.55 8.46 7.72 2hgkA14 SER 109 HA -0.00 0.06 0.43 -0.75 4.49 4.22 2hgkA14 SER 109 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 2hgkA14 SER 109 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 2hgkA14 LEU 110 H -0.07 0.14 -0.34 -0.55 8.37 7.55 2hgkA14 LEU 110 HA -0.08 0.09 0.79 -0.75 4.35 4.40 2hgkA14 LEU 110 HB2 -0.18 0.02 0.08 -0.04 1.64 1.53 2hgkA14 LEU 110 HB3 -0.19 0.19 -0.03 -0.04 1.64 1.57 2hgkA14 LEU 110 HG -0.02 -0.09 -0.06 -0.04 1.64 1.42 2hgkA14 LEU 110 HD13 -0.08 0.06 0.08 -0.04 0.93 0.95 2hgkA14 LEU 110 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 2hgkA14 GLU 111 H -0.10 0.25 -0.01 -0.55 8.60 8.19 2hgkA14 GLU 111 HA -0.26 0.16 0.39 -0.75 4.29 3.81 2hgkA14 GLU 111 HB2 -0.17 -0.04 0.00 -0.04 2.09 1.85 2hgkA14 GLU 111 HB3 -0.08 0.09 0.08 -0.04 1.99 2.04 2hgkA14 GLU 111 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 2hgkA14 GLU 111 HG3 -0.04 0.08 0.15 -0.04 2.34 2.50 2hgkA14 HIS 112 H -0.02 0.07 -0.17 -0.55 8.41 7.75 2hgkA14 HIS 112 HA -0.03 0.15 0.88 -0.75 4.63 4.87 2hgkA14 HIS 112 HB2 -0.10 0.03 0.17 -0.04 3.26 3.31 2hgkA14 HIS 112 HB3 -0.11 -0.05 0.07 -0.04 3.20 3.07 2hgkA14 HIS 112 HD2 -0.13 0.00 0.00 -0.04 6.97 6.80 2hgkA14 HIS 112 HE1 -0.06 0.00 -0.02 -0.04 7.75 7.63 2hgkA14 HIS 113 H 0.11 0.33 -0.04 -0.55 8.41 8.27 2hgkA14 HIS 113 HA -0.07 0.16 0.26 -0.75 4.63 4.22 2hgkA14 HIS 113 HB2 0.08 -0.05 0.04 -0.04 3.26 3.29 2hgkA14 HIS 113 HB3 0.09 -0.03 0.12 -0.04 3.20 3.33 2hgkA14 HIS 113 HD2 0.00 -0.03 0.09 -0.04 6.97 6.99 2hgkA14 HIS 113 HE1 0.04 0.04 -0.02 -0.04 7.75 7.77 2hgkA14 HIS 114 H 0.26 -0.01 -0.57 -0.55 8.41 7.55 2hgkA14 HIS 114 HA 0.20 0.20 0.72 -0.75 4.63 5.00 2hgkA14 HIS 114 HB2 0.15 -0.02 0.01 -0.04 3.26 3.36 2hgkA14 HIS 114 HB3 0.25 -0.01 -0.04 -0.04 3.20 3.35 2hgkA14 HIS 114 HD2 0.09 -0.02 0.09 -0.04 6.97 7.09 2hgkA14 HIS 114 HE1 0.05 -0.00 0.02 -0.04 7.75 7.77 2hgkA14 HIS 115 H 0.08 0.50 -0.34 -0.55 8.41 8.11 2hgkA14 HIS 115 HA 0.00 0.13 0.92 -0.75 4.63 4.93 2hgkA14 HIS 115 HB2 -0.01 0.00 0.10 -0.04 3.26 3.31 2hgkA14 HIS 115 HB3 -0.07 -0.00 -0.02 -0.04 3.20 3.06 2hgkA14 HIS 115 HD2 0.15 -0.06 -0.54 -0.04 6.97 6.47 2hgkA14 HIS 115 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.64 2hgkA14 HIS 116 H -0.06 0.20 0.14 -0.55 8.41 8.15 2hgkA14 HIS 116 HA 0.02 0.20 0.84 -0.75 4.63 4.94 2hgkA14 HIS 116 HB2 -0.07 -0.01 -0.04 -0.04 3.26 3.10 2hgkA14 HIS 116 HB3 -0.01 -0.07 0.07 -0.04 3.20 3.14 2hgkA14 HIS 116 HD2 -0.05 -0.03 -0.41 -0.04 6.97 6.43 2hgkA14 HIS 116 HE1 0.06 -0.03 0.03 -0.04 7.75 7.76 2hgkA14 HIS 117 H 0.17 0.21 0.05 -0.55 8.41 8.30 2hgkA14 HIS 117 HA 0.04 0.21 0.47 -0.75 4.63 4.60 2hgkA14 HIS 117 HB2 0.03 0.00 0.02 -0.04 3.26 3.27 2hgkA14 HIS 117 HB3 0.02 0.01 0.07 -0.04 3.20 3.26 2hgkA14 HIS 117 HD2 0.02 -0.01 -0.25 -0.04 6.97 6.68 2hgkA14 HIS 117 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.69