============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 4 1.000 2.393 3.482 2.641 -99.200 -91.000 TYR 7 0.840 -1.797 3.850 8.868 -99.200 -91.000 PHE 8 1.000 -0.611 -1.882 2.472 -99.200 -91.000 TYR 9 0.840 1.264 -7.473 8.141 -99.200 -91.000 TRP 11 1.040 -6.238 0.451 6.620 -99.200 -91.000 TRP6 11 1.020 -6.380 -0.527 4.480 -99.200 -91.000 TYR 12 0.840 -4.374 -7.988 5.540 -99.200 -91.000 HIS 19 0.900 -13.798 -9.154 8.286 -99.200 -91.000 HIS 27 0.900 -4.188 -10.687 -4.996 -99.200 -91.000 TYR 28 0.840 -5.210 -6.207 1.578 -99.200 -91.000 TYR 32 0.840 4.792 -5.657 5.450 -99.200 -91.000 HIS 34 0.900 6.549 -5.597 -4.869 -99.200 -91.000 HIS 38 0.900 10.412 0.138 -3.930 -99.200 -91.000 PHE 39 1.000 7.359 4.385 -0.261 -99.200 -91.000 HIS 41 0.900 13.681 3.131 9.905 -99.200 -91.000 TYR 52 0.840 1.166 5.527 -4.201 -99.200 -91.000 PHE 55 1.000 5.306 0.717 -4.104 -99.200 -91.000 TYR 59 0.840 3.048 -3.799 -7.502 -99.200 -91.000 HIS 63 0.900 4.242 -7.219 -9.241 -99.200 -91.000 TYR 65 0.840 -5.566 -1.481 -14.928 -99.200 -91.000 TYR 74 0.840 -5.264 -4.204 -1.968 -99.200 -91.000 PHE 79 1.000 -0.642 7.277 2.131 -99.200 -91.000 HIS 84 0.900 -11.813 7.835 6.458 -99.200 -91.000 TYR 87 0.840 -0.675 9.238 11.490 -99.200 -91.000 TYR 94 0.840 -2.812 16.157 -7.552 -99.200 -91.000 HIS 99 0.900 2.524 4.342 -18.143 -99.200 -91.000 HIS 105 0.900 -1.254 -8.263 -28.880 -99.200 -91.000 HIS 106 0.900 -6.468 -4.722 -28.265 -99.200 -91.000 HIS 107 0.900 -1.475 1.759 -27.574 -99.200 -91.000 HIS 108 0.900 -10.022 0.215 -27.715 -99.200 -91.000 HIS 109 0.900 -8.815 8.909 -26.414 -99.200 -91.000 HIS 110 0.900 -14.173 4.185 -28.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khqA8 MET 1 HA 0.15 -0.19 0.23 -0.75 4.52 3.96 2khqA8 MET 1 HB2 0.06 0.03 0.09 -0.04 2.15 2.29 2khqA8 MET 1 HB3 0.07 -0.03 -0.06 -0.04 2.03 1.97 2khqA8 MET 1 HG2 0.05 0.02 0.01 -0.04 2.63 2.67 2khqA8 MET 1 HG3 0.07 -0.08 0.02 -0.04 2.56 2.53 2khqA8 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2khqA8 ILE 2 H 0.12 0.08 0.15 -0.55 8.25 8.05 2khqA8 ILE 2 HA 0.09 0.13 0.46 -0.75 4.18 4.11 2khqA8 ILE 2 HB 0.18 0.21 -0.12 -0.04 1.89 2.12 2khqA8 ILE 2 HG12 0.13 0.03 0.01 -0.04 1.49 1.62 2khqA8 ILE 2 HG13 0.11 0.02 0.12 -0.04 1.21 1.42 2khqA8 ILE 2 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.84 2khqA8 ILE 2 HD13 0.21 0.00 -0.07 -0.04 0.88 0.98 2khqA8 THR 3 H 0.06 0.20 0.09 -0.55 8.28 8.08 2khqA8 THR 3 HA 0.08 0.13 0.29 -0.75 4.39 4.13 2khqA8 THR 3 HB 0.05 0.06 -0.08 -0.04 4.32 4.31 2khqA8 THR 3 HG23 -0.11 0.05 -0.09 -0.04 1.22 1.03 2khqA8 PHE 4 H 0.19 0.72 0.18 -0.55 8.34 8.87 2khqA8 PHE 4 HA -0.06 0.04 0.35 -0.75 4.62 4.19 2khqA8 PHE 4 HB2 -0.16 0.06 -0.04 -0.04 3.15 2.96 2khqA8 PHE 4 HB3 -0.11 0.06 0.09 -0.04 3.06 3.07 2khqA8 PHE 4 HD2 -0.42 -0.01 0.01 -0.04 7.28 6.83 2khqA8 PHE 4 HE2 -0.54 0.01 -0.02 -0.04 7.38 6.79 2khqA8 PHE 4 HZ -0.21 -0.01 -0.01 -0.04 7.32 7.04 2khqA8 ALA 5 H 0.11 0.25 -0.16 -0.55 8.40 8.06 2khqA8 ALA 5 HA -0.07 0.05 0.31 -0.75 4.34 3.87 2khqA8 ALA 5 HB3 0.03 0.09 -0.02 -0.04 1.41 1.46 2khqA8 ASP 6 H 0.12 0.11 -0.29 -0.55 8.40 7.80 2khqA8 ASP 6 HA 0.20 0.09 0.36 -0.75 4.63 4.53 2khqA8 ASP 6 HB2 0.09 0.02 0.08 -0.04 2.71 2.86 2khqA8 ASP 6 HB3 0.12 0.03 0.07 -0.04 2.70 2.88 2khqA8 TYR 7 H 0.21 0.51 -0.16 -0.55 8.29 8.30 2khqA8 TYR 7 HA 0.07 0.04 0.34 -0.75 4.56 4.26 2khqA8 TYR 7 HB2 -0.00 0.01 0.00 -0.04 3.06 3.02 2khqA8 TYR 7 HB3 -0.01 0.04 0.06 -0.04 2.98 3.04 2khqA8 TYR 7 HD2 -0.06 0.01 -0.13 -0.04 7.15 6.93 2khqA8 TYR 7 HE2 -0.17 0.03 -0.08 -0.04 6.85 6.60 2khqA8 PHE 8 H 0.15 0.56 -0.27 -0.55 8.34 8.23 2khqA8 PHE 8 HA -0.03 0.01 0.36 -0.75 4.62 4.20 2khqA8 PHE 8 HB2 -0.67 0.05 0.10 -0.04 3.15 2.59 2khqA8 PHE 8 HB3 -0.08 0.13 0.14 -0.04 3.06 3.20 2khqA8 PHE 8 HD2 0.06 0.01 -0.09 -0.04 7.28 7.23 2khqA8 PHE 8 HE2 0.22 0.02 -0.16 -0.04 7.38 7.41 2khqA8 PHE 8 HZ 0.29 -0.02 -0.03 -0.04 7.32 7.52 2khqA8 TYR 9 H 0.34 0.46 -0.17 -0.55 8.29 8.37 2khqA8 TYR 9 HA -0.07 0.01 0.39 -0.75 4.56 4.14 2khqA8 TYR 9 HB2 -0.39 0.06 0.13 -0.04 3.06 2.82 2khqA8 TYR 9 HB3 -0.13 0.07 0.12 -0.04 2.98 3.01 2khqA8 TYR 9 HD2 -0.50 0.02 -0.13 -0.04 7.15 6.49 2khqA8 TYR 9 HE2 -0.14 -0.00 -0.04 -0.04 6.85 6.63 2khqA8 GLN 10 H 0.11 0.67 -0.08 -0.55 8.47 8.62 2khqA8 GLN 10 HA -0.02 0.00 0.40 -0.75 4.36 3.99 2khqA8 GLN 10 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 2khqA8 GLN 10 HB3 -0.06 0.07 0.13 -0.04 2.02 2.11 2khqA8 GLN 10 HG2 -0.06 0.01 -0.19 -0.04 2.40 2.11 2khqA8 GLN 10 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.32 2khqA8 GLN 10 HE21 -0.02 0.02 -0.08 -0.04 6.97 6.85 2khqA8 GLN 10 HE22 0.11 -0.00 -0.05 -0.04 7.69 7.70 2khqA8 TRP 11 H -0.09 0.70 -0.18 -0.55 7.97 7.85 2khqA8 TRP 11 HA -0.31 0.02 0.38 -0.75 4.62 3.95 2khqA8 TRP 11 HB2 -0.71 0.01 0.10 -0.04 3.23 2.59 2khqA8 TRP 11 HB3 -0.40 0.13 0.19 -0.04 3.23 3.11 2khqA8 TRP 11 HD1 -0.15 0.01 0.00 -0.04 7.22 7.04 2khqA8 TRP 11 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.11 2khqA8 TRP 11 HE3 -0.44 0.12 -0.00 -0.04 7.59 7.22 2khqA8 TRP 11 HZ2 0.06 -0.00 -0.12 -0.04 7.44 7.33 2khqA8 TRP 11 HZ3 0.12 -0.07 -0.01 -0.04 7.13 7.13 2khqA8 TRP 11 HH2 0.18 -0.04 0.03 -0.04 7.19 7.32 2khqA8 TYR 12 H -0.10 0.55 -0.14 -0.55 8.29 8.05 2khqA8 TYR 12 HA -1.03 -0.04 0.50 -0.75 4.56 3.23 2khqA8 TYR 12 HB2 -0.64 -0.03 0.11 -0.04 3.06 2.45 2khqA8 TYR 12 HB3 -0.60 0.17 0.21 -0.04 2.98 2.72 2khqA8 TYR 12 HD2 -1.23 0.03 -0.00 -0.04 7.15 5.91 2khqA8 TYR 12 HE2 -0.57 0.01 -0.12 -0.04 6.85 6.12 2khqA8 GLU 13 H -0.44 0.65 -0.13 -0.55 8.60 8.13 2khqA8 GLU 13 HA -0.81 -0.05 0.31 -0.75 4.29 2.99 2khqA8 GLU 13 HB2 -0.38 0.01 0.09 -0.04 2.09 1.76 2khqA8 GLU 13 HB3 -0.23 0.10 0.16 -0.04 1.99 1.99 2khqA8 GLU 13 HG2 -0.19 0.04 -0.17 -0.04 2.34 1.98 2khqA8 GLU 13 HG3 -0.24 -0.05 0.03 -0.04 2.34 2.04 2khqA8 VAL 14 H -0.36 0.59 -0.20 -0.55 8.24 7.72 2khqA8 VAL 14 HA -0.22 0.04 0.45 -0.75 4.13 3.64 2khqA8 VAL 14 HB -0.24 0.08 0.09 -0.04 2.12 2.00 2khqA8 VAL 14 HG13 -0.12 -0.02 0.01 -0.04 0.97 0.80 2khqA8 VAL 14 HG23 -0.12 0.05 0.02 -0.04 0.95 0.86 2khqA8 ASN 15 H -0.58 0.22 -0.49 -0.55 8.53 7.14 2khqA8 ASN 15 HA -0.29 0.19 0.80 -0.75 4.76 4.70 2khqA8 ASN 15 HB2 -0.94 0.06 0.22 -0.04 2.88 2.18 2khqA8 ASN 15 HB3 -0.52 -0.06 0.02 -0.04 2.79 2.19 2khqA8 ASN 15 HD21 -0.83 0.62 0.13 -0.04 7.03 6.92 2khqA8 ASN 15 HD22 -0.30 -0.08 -0.04 -0.04 7.74 7.29 2khqA8 LYS 16 H -0.71 0.34 0.27 -0.55 8.42 7.76 2khqA8 LYS 16 HA -0.21 0.09 0.23 -0.75 4.32 3.67 2khqA8 LYS 16 HB2 -0.54 0.04 0.13 -0.04 1.87 1.46 2khqA8 LYS 16 HB3 -0.23 -0.09 0.08 -0.04 1.79 1.50 2khqA8 LYS 16 HG2 -0.19 -0.03 0.01 -0.04 1.46 1.21 2khqA8 LYS 16 HG3 -0.22 0.02 -0.01 -0.04 1.46 1.20 2khqA8 LYS 16 HD2 -0.59 -0.08 0.01 -0.04 1.69 0.99 2khqA8 LYS 16 HD3 -0.87 0.01 0.07 -0.04 1.68 0.85 2khqA8 LYS 16 HE2 -0.53 0.04 -0.03 -0.04 2.99 2.42 2khqA8 LYS 16 HE3 -0.09 -0.03 -0.02 -0.04 2.99 2.82 2khqA8 LEU 17 H -0.68 0.32 -0.28 -0.55 8.37 7.18 2khqA8 LEU 17 HA -0.65 -0.07 0.21 -0.75 4.35 3.09 2khqA8 LEU 17 HB2 -0.80 -0.06 0.14 -0.04 1.64 0.88 2khqA8 LEU 17 HB3 -0.41 0.19 0.12 -0.04 1.64 1.50 2khqA8 LEU 17 HG -0.25 -0.02 -0.20 -0.04 1.64 1.14 2khqA8 LEU 17 HD13 -0.29 -0.03 -0.01 -0.04 0.93 0.55 2khqA8 LEU 17 HD23 -0.23 -0.01 0.00 -0.04 0.89 0.62 2khqA8 PRO 18 HA -0.22 0.07 0.34 -0.51 4.44 4.12 2khqA8 PRO 18 HB2 -0.46 0.01 0.11 -0.04 2.28 1.90 2khqA8 PRO 18 HB3 -0.24 -0.02 0.08 -0.04 2.02 1.80 2khqA8 PRO 18 HG2 -0.32 0.06 -0.02 -0.04 2.03 1.71 2khqA8 PRO 18 HG3 -0.23 0.02 0.02 -0.04 2.03 1.80 2khqA8 PRO 18 HD2 -0.14 0.28 -0.25 -0.04 3.68 3.53 2khqA8 PRO 18 HD3 -0.30 0.14 -0.02 -0.04 3.65 3.43 2khqA8 HIS 19 H -0.14 0.33 -0.75 -0.55 8.41 7.31 2khqA8 HIS 19 HA -0.07 0.16 0.96 -0.75 4.63 4.92 2khqA8 HIS 19 HB2 -0.13 0.05 0.06 -0.04 3.26 3.20 2khqA8 HIS 19 HB3 -0.07 -0.09 0.00 -0.04 3.20 3.00 2khqA8 HIS 19 HD2 -0.07 -0.05 -0.02 -0.04 6.97 6.79 2khqA8 HIS 19 HE1 -0.13 0.03 -0.02 -0.04 7.75 7.59 2khqA8 VAL 20 H -0.02 0.49 0.19 -0.55 8.24 8.35 2khqA8 VAL 20 HA 0.04 0.01 0.52 -0.75 4.13 3.95 2khqA8 VAL 20 HB 0.08 -0.15 0.07 -0.04 2.12 2.07 2khqA8 VAL 20 HG13 0.03 0.02 0.03 -0.04 0.97 1.01 2khqA8 VAL 20 HG23 0.06 0.08 -0.10 -0.04 0.95 0.95 2khqA8 SER 21 H 0.04 0.05 0.20 -0.55 8.46 8.21 2khqA8 SER 21 HA 0.02 0.27 0.62 -0.75 4.49 4.64 2khqA8 SER 21 HB2 0.05 -0.13 0.12 -0.04 3.95 3.95 2khqA8 SER 21 HB3 0.03 -0.05 0.19 -0.04 3.93 4.06 2khqA8 GLU 22 H 0.03 0.23 0.17 -0.55 8.60 8.49 2khqA8 GLU 22 HA 0.05 0.14 0.33 -0.75 4.29 4.06 2khqA8 GLU 22 HB2 0.04 0.05 0.07 -0.04 2.09 2.21 2khqA8 GLU 22 HB3 0.03 0.09 0.14 -0.04 1.99 2.21 2khqA8 GLU 22 HG2 0.05 0.02 -0.16 -0.04 2.34 2.20 2khqA8 GLU 22 HG3 0.03 0.08 0.01 -0.04 2.34 2.42 2khqA8 SER 23 H 0.07 0.09 -0.21 -0.55 8.46 7.85 2khqA8 SER 23 HA 0.10 0.12 0.42 -0.75 4.49 4.37 2khqA8 SER 23 HB2 0.13 0.06 -0.01 -0.04 3.95 4.09 2khqA8 SER 23 HB3 0.08 0.06 0.08 -0.04 3.93 4.10 2khqA8 THR 24 H 0.11 0.13 -0.25 -0.55 8.28 7.72 2khqA8 THR 24 HA 0.22 0.06 0.45 -0.75 4.39 4.36 2khqA8 THR 24 HB 0.11 0.14 0.04 -0.04 4.32 4.57 2khqA8 THR 24 HG23 0.17 0.01 -0.00 -0.04 1.22 1.35 2khqA8 LYS 25 H 0.11 0.47 -0.25 -0.55 8.42 8.19 2khqA8 LYS 25 HA 0.02 0.04 0.35 -0.75 4.32 3.98 2khqA8 LYS 25 HB2 0.08 0.12 0.13 -0.04 1.87 2.16 2khqA8 LYS 25 HB3 0.08 -0.03 0.00 -0.04 1.79 1.81 2khqA8 LYS 25 HG2 0.15 0.01 -0.08 -0.04 1.46 1.50 2khqA8 LYS 25 HG3 0.08 0.27 -0.32 -0.04 1.46 1.45 2khqA8 LYS 25 HD2 0.02 0.16 -0.11 -0.04 1.69 1.72 2khqA8 LYS 25 HD3 0.05 -0.11 -0.06 -0.04 1.68 1.51 2khqA8 LYS 25 HE2 0.09 -0.06 -0.04 -0.04 2.99 2.94 2khqA8 LYS 25 HE3 0.08 0.03 -0.03 -0.04 2.99 3.03 2khqA8 ARG 26 H 0.11 0.52 -0.26 -0.55 8.46 8.27 2khqA8 ARG 26 HA 0.08 0.02 0.36 -0.75 4.34 4.04 2khqA8 ARG 26 HB2 0.03 0.15 0.12 -0.04 1.90 2.15 2khqA8 ARG 26 HB3 0.02 -0.03 0.05 -0.04 1.80 1.79 2khqA8 ARG 26 HG2 0.06 0.31 0.10 -0.04 1.67 2.10 2khqA8 ARG 26 HG3 0.04 -0.03 0.01 -0.04 1.67 1.64 2khqA8 ARG 26 HD2 0.07 -0.05 -0.06 -0.04 3.22 3.14 2khqA8 ARG 26 HD3 0.05 0.00 -0.02 -0.04 3.22 3.22 2khqA8 HIS 27 H 0.23 0.32 -0.37 -0.55 8.41 8.04 2khqA8 HIS 27 HA 0.11 0.04 0.53 -0.75 4.63 4.55 2khqA8 HIS 27 HB2 0.06 0.24 0.20 -0.04 3.26 3.72 2khqA8 HIS 27 HB3 0.13 -0.04 -0.01 -0.04 3.20 3.24 2khqA8 HIS 27 HD2 0.10 -0.02 0.01 -0.04 6.97 7.01 2khqA8 HIS 27 HE1 0.07 -0.02 -0.04 -0.04 7.75 7.71 2khqA8 TYR 28 H 0.15 0.46 -0.11 -0.55 8.29 8.24 2khqA8 TYR 28 HA 0.06 0.03 0.46 -0.75 4.56 4.35 2khqA8 TYR 28 HB2 -0.72 0.13 0.18 -0.04 3.06 2.61 2khqA8 TYR 28 HB3 -0.86 -0.02 -0.02 -0.04 2.98 2.04 2khqA8 TYR 28 HD2 -0.43 0.11 -0.00 -0.04 7.15 6.79 2khqA8 TYR 28 HE2 -0.18 -0.00 -0.01 -0.04 6.85 6.62 2khqA8 GLU 29 H 0.09 0.71 -0.04 -0.55 8.60 8.82 2khqA8 GLU 29 HA 0.31 0.03 0.45 -0.75 4.29 4.33 2khqA8 GLU 29 HB2 0.13 0.03 0.10 -0.04 2.09 2.31 2khqA8 GLU 29 HB3 0.19 -0.02 0.01 -0.04 1.99 2.13 2khqA8 GLU 29 HG2 0.18 -0.04 -0.01 -0.04 2.34 2.44 2khqA8 GLU 29 HG3 0.06 0.27 -0.03 -0.04 2.34 2.60 2khqA8 SER 30 H 0.16 0.57 -0.26 -0.55 8.46 8.38 2khqA8 SER 30 HA 0.18 0.02 0.49 -0.75 4.49 4.42 2khqA8 SER 30 HB2 0.10 0.09 0.17 -0.04 3.95 4.27 2khqA8 SER 30 HB3 0.15 0.10 0.19 -0.04 3.93 4.33 2khqA8 ALA 31 H 0.25 0.56 -0.17 -0.55 8.40 8.50 2khqA8 ALA 31 HA 0.20 -0.00 0.43 -0.75 4.34 4.21 2khqA8 ALA 31 HB3 0.27 0.04 0.12 -0.04 1.41 1.80 2khqA8 TYR 32 H 0.45 0.67 -0.17 -0.55 8.29 8.69 2khqA8 TYR 32 HA 0.16 -0.03 0.38 -0.75 4.56 4.32 2khqA8 TYR 32 HB2 0.48 0.02 0.09 -0.04 3.06 3.61 2khqA8 TYR 32 HB3 0.28 0.13 0.19 -0.04 2.98 3.53 2khqA8 TYR 32 HD2 0.25 0.03 -0.00 -0.04 7.15 7.38 2khqA8 TYR 32 HE2 0.00 0.04 -0.13 -0.04 6.85 6.72 2khqA8 LYS 33 H 0.23 0.63 -0.21 -0.55 8.42 8.52 2khqA8 LYS 33 HA -0.11 0.00 0.34 -0.75 4.32 3.80 2khqA8 LYS 33 HB2 0.01 0.18 0.20 -0.04 1.87 2.21 2khqA8 LYS 33 HB3 -0.10 -0.05 -0.01 -0.04 1.79 1.60 2khqA8 LYS 33 HG2 0.07 -0.07 0.03 -0.04 1.46 1.46 2khqA8 LYS 33 HG3 0.16 0.39 0.11 -0.04 1.46 2.08 2khqA8 LYS 33 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 2khqA8 LYS 33 HD3 0.07 -0.04 -0.05 -0.04 1.68 1.62 2khqA8 LYS 33 HE2 0.11 -0.06 0.03 -0.04 2.99 3.04 2khqA8 LYS 33 HE3 -0.01 0.05 0.07 -0.04 2.99 3.06 2khqA8 HIS 34 H 0.24 0.50 -0.16 -0.55 8.41 8.45 2khqA8 HIS 34 HA 0.23 0.05 0.35 -0.75 4.63 4.51 2khqA8 HIS 34 HB2 0.35 0.11 0.13 -0.04 3.26 3.81 2khqA8 HIS 34 HB3 0.33 -0.04 0.03 -0.04 3.20 3.48 2khqA8 HIS 34 HD2 0.15 -0.01 -0.00 -0.04 6.97 7.05 2khqA8 HIS 34 HE1 0.13 -0.02 -0.02 -0.04 7.75 7.80 2khqA8 ILE 35 H 0.16 0.52 -0.21 -0.55 8.25 8.17 2khqA8 ILE 35 HA 0.07 -0.02 0.58 -0.75 4.18 4.06 2khqA8 ILE 35 HB -0.16 0.13 0.14 -0.04 1.89 1.96 2khqA8 ILE 35 HG12 -0.30 -0.08 -0.01 -0.04 1.49 1.06 2khqA8 ILE 35 HG13 -0.07 0.26 0.07 -0.04 1.21 1.44 2khqA8 ILE 35 HG23 -0.17 -0.01 -0.13 -0.04 0.93 0.58 2khqA8 ILE 35 HD13 -1.02 -0.02 -0.10 -0.04 0.88 -0.30 2khqA8 LYS 36 H -0.20 0.85 -0.05 -0.55 8.42 8.46 2khqA8 LYS 36 HA -0.15 -0.04 0.33 -0.75 4.32 3.71 2khqA8 LYS 36 HB2 -0.93 -0.07 0.04 -0.04 1.87 0.87 2khqA8 LYS 36 HB3 -0.35 0.14 0.16 -0.04 1.79 1.70 2khqA8 LYS 36 HG2 -0.11 0.03 -0.23 -0.04 1.46 1.11 2khqA8 LYS 36 HG3 -0.16 -0.07 0.01 -0.04 1.46 1.21 2khqA8 LYS 36 HD2 -0.17 -0.04 -0.06 -0.04 1.69 1.38 2khqA8 LYS 36 HD3 -0.15 0.01 -0.05 -0.04 1.68 1.45 2khqA8 LYS 36 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2khqA8 LYS 36 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 2khqA8 ASP 37 H 0.04 0.27 -0.55 -0.55 8.40 7.62 2khqA8 ASP 37 HA -0.02 0.08 0.64 -0.75 4.63 4.57 2khqA8 ASP 37 HB2 0.01 0.01 0.06 -0.04 2.71 2.74 2khqA8 ASP 37 HB3 0.25 0.10 0.17 -0.04 2.70 3.17 2khqA8 HIS 38 H 0.22 0.43 -0.03 -0.55 8.41 8.49 2khqA8 HIS 38 HA -0.14 0.10 0.51 -0.75 4.63 4.35 2khqA8 HIS 38 HB2 -0.36 0.03 0.20 -0.04 3.26 3.09 2khqA8 HIS 38 HB3 -0.71 -0.07 0.03 -0.04 3.20 2.40 2khqA8 HIS 38 HD2 -0.04 -0.04 -0.00 -0.04 6.97 6.84 2khqA8 HIS 38 HE1 0.14 -0.01 -0.02 -0.04 7.75 7.82 2khqA8 PHE 39 H 0.07 0.64 0.10 -0.55 8.34 8.60 2khqA8 PHE 39 HA 0.09 0.09 0.83 -0.75 4.62 4.89 2khqA8 PHE 39 HB2 0.13 0.05 0.22 -0.04 3.15 3.51 2khqA8 PHE 39 HB3 0.17 -0.07 0.16 -0.04 3.06 3.27 2khqA8 PHE 39 HD2 -0.03 -0.01 0.02 -0.04 7.28 7.23 2khqA8 PHE 39 HE2 -0.37 -0.01 -0.04 -0.04 7.38 6.91 2khqA8 PHE 39 HZ 0.01 0.03 -0.24 -0.04 7.32 7.07 2khqA8 ARG 40 H 0.11 0.35 -0.15 -0.55 8.46 8.21 2khqA8 ARG 40 HA 0.06 0.14 0.47 -0.75 4.34 4.26 2khqA8 ARG 40 HB2 0.13 -0.05 0.05 -0.04 1.90 1.98 2khqA8 ARG 40 HB3 0.12 -0.01 0.03 -0.04 1.80 1.90 2khqA8 ARG 40 HG2 0.02 0.37 -0.08 -0.04 1.67 1.94 2khqA8 ARG 40 HG3 0.03 0.04 -0.34 -0.04 1.67 1.35 2khqA8 ARG 40 HD2 0.02 -0.05 0.03 -0.04 3.22 3.17 2khqA8 ARG 40 HD3 0.04 -0.11 0.03 -0.04 3.22 3.14 2khqA8 HIS 41 H 0.20 0.08 0.02 -0.55 8.41 8.16 2khqA8 HIS 41 HA 0.08 0.19 0.73 -0.75 4.63 4.89 2khqA8 HIS 41 HB2 0.05 0.00 -0.00 -0.04 3.26 3.28 2khqA8 HIS 41 HB3 0.06 -0.00 0.15 -0.04 3.20 3.36 2khqA8 HIS 41 HD2 0.04 -0.03 -0.24 -0.04 6.97 6.69 2khqA8 HIS 41 HE1 0.04 -0.00 0.01 -0.04 7.75 7.75 2khqA8 LYS 42 H 0.21 0.03 -0.19 -0.55 8.42 7.92 2khqA8 LYS 42 HA 0.14 0.16 0.81 -0.75 4.32 4.67 2khqA8 LYS 42 HB2 0.27 0.05 0.09 -0.04 1.87 2.24 2khqA8 LYS 42 HB3 0.40 -0.06 0.12 -0.04 1.79 2.21 2khqA8 LYS 42 HG2 0.03 0.03 -0.32 -0.04 1.46 1.17 2khqA8 LYS 42 HG3 0.10 0.01 -0.06 -0.04 1.46 1.47 2khqA8 LYS 42 HD2 0.71 -0.03 -0.01 -0.04 1.69 2.31 2khqA8 LYS 42 HD3 0.13 0.01 0.00 -0.04 1.68 1.78 2khqA8 LYS 42 HE2 0.19 -0.03 0.04 -0.04 2.99 3.15 2khqA8 LYS 42 HE3 0.24 -0.02 0.05 -0.04 2.99 3.22 2khqA8 LEU 43 H 0.08 0.21 0.14 -0.55 8.37 8.24 2khqA8 LEU 43 HA 0.06 0.18 0.30 -0.75 4.35 4.13 2khqA8 LEU 43 HB2 0.04 -0.04 0.07 -0.04 1.64 1.66 2khqA8 LEU 43 HB3 0.05 -0.05 0.12 -0.04 1.64 1.72 2khqA8 LEU 43 HG 0.07 0.07 0.05 -0.04 1.64 1.79 2khqA8 LEU 43 HD13 0.06 0.03 -0.00 -0.04 0.93 0.97 2khqA8 LEU 43 HD23 0.08 -0.02 -0.25 -0.04 0.89 0.66 2khqA8 LEU 44 H -0.03 0.75 0.31 -0.55 8.37 8.85 2khqA8 LEU 44 HA -0.09 0.06 0.43 -0.75 4.35 3.99 2khqA8 LEU 44 HB2 -0.34 0.06 0.03 -0.04 1.64 1.36 2khqA8 LEU 44 HB3 -0.46 0.01 0.07 -0.04 1.64 1.23 2khqA8 LEU 44 HG -0.35 -0.01 -0.07 -0.04 1.64 1.17 2khqA8 LEU 44 HD13 -0.57 -0.01 0.02 -0.04 0.93 0.33 2khqA8 LEU 44 HD23 -1.57 0.02 -0.04 -0.04 0.89 -0.75 2khqA8 LYS 45 H -0.02 0.07 -0.28 -0.55 8.42 7.63 2khqA8 LYS 45 HA -0.04 0.14 0.59 -0.75 4.32 4.25 2khqA8 LYS 45 HB2 0.02 0.03 0.11 -0.04 1.87 1.98 2khqA8 LYS 45 HB3 0.08 0.07 0.03 -0.04 1.79 1.93 2khqA8 LYS 45 HG2 0.06 -0.12 0.01 -0.04 1.46 1.37 2khqA8 LYS 45 HG3 0.02 0.02 -0.26 -0.04 1.46 1.20 2khqA8 LYS 45 HD2 0.08 0.10 -0.00 -0.04 1.69 1.84 2khqA8 LYS 45 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 2khqA8 LYS 45 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 2khqA8 LYS 45 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 2khqA8 ASP 46 H -0.04 0.36 -0.59 -0.55 8.40 7.58 2khqA8 ASP 46 HA -0.02 0.20 0.58 -0.75 4.63 4.63 2khqA8 ASP 46 HB2 0.02 -0.03 0.03 -0.04 2.71 2.69 2khqA8 ASP 46 HB3 0.03 -0.02 0.07 -0.04 2.70 2.74 2khqA8 ILE 47 H -0.14 0.18 -0.53 -0.55 8.25 7.21 2khqA8 ILE 47 HA -0.18 0.04 0.56 -0.75 4.18 3.84 2khqA8 ILE 47 HB -0.43 0.05 0.14 -0.04 1.89 1.61 2khqA8 ILE 47 HG12 -0.25 0.11 0.02 -0.04 1.49 1.33 2khqA8 ILE 47 HG13 -0.61 -0.02 0.04 -0.04 1.21 0.57 2khqA8 ILE 47 HG23 -0.54 -0.02 -0.15 -0.04 0.93 0.18 2khqA8 ILE 47 HD13 -0.72 -0.02 -0.11 -0.04 0.88 -0.02 2khqA8 LYS 48 H -0.02 0.30 0.25 -0.55 8.42 8.40 2khqA8 LYS 48 HA -0.08 0.14 0.65 -0.75 4.32 4.27 2khqA8 LYS 48 HB2 -0.00 0.17 0.15 -0.04 1.87 2.14 2khqA8 LYS 48 HB3 0.04 -0.05 0.22 -0.04 1.79 1.96 2khqA8 LYS 48 HG2 0.01 -0.36 -0.01 -0.04 1.46 1.06 2khqA8 LYS 48 HG3 -0.02 0.08 0.11 -0.04 1.46 1.59 2khqA8 LYS 48 HD2 0.03 0.03 0.05 -0.04 1.69 1.76 2khqA8 LYS 48 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2khqA8 LYS 48 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 2khqA8 LYS 48 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 2khqA8 ARG 49 H -0.08 0.23 0.24 -0.55 8.46 8.30 2khqA8 ARG 49 HA -0.03 0.19 0.42 -0.75 4.34 4.17 2khqA8 ARG 49 HB2 0.03 0.05 0.19 -0.04 1.90 2.12 2khqA8 ARG 49 HB3 -0.10 -0.01 0.24 -0.04 1.80 1.89 2khqA8 ARG 49 HG2 -0.04 -0.06 0.14 -0.04 1.67 1.67 2khqA8 ARG 49 HG3 0.04 0.04 -0.11 -0.04 1.67 1.60 2khqA8 ARG 49 HD2 0.17 -0.12 0.00 -0.04 3.22 3.23 2khqA8 ARG 49 HD3 -0.09 0.04 0.03 -0.04 3.22 3.16 2khqA8 THR 50 H 0.02 0.06 -0.22 -0.55 8.28 7.59 2khqA8 THR 50 HA 0.05 0.15 0.55 -0.75 4.39 4.39 2khqA8 THR 50 HB 0.04 -0.01 0.05 -0.04 4.32 4.35 2khqA8 THR 50 HG23 0.03 0.02 -0.02 -0.04 1.22 1.22 2khqA8 GLU 51 H 0.08 0.16 -0.24 -0.55 8.60 8.05 2khqA8 GLU 51 HA 0.13 0.08 0.49 -0.75 4.29 4.25 2khqA8 GLU 51 HB2 0.21 0.14 0.18 -0.04 2.09 2.57 2khqA8 GLU 51 HB3 0.32 0.02 0.06 -0.04 1.99 2.35 2khqA8 GLU 51 HG2 0.11 0.04 0.05 -0.04 2.34 2.49 2khqA8 GLU 51 HG3 0.09 -0.09 0.09 -0.04 2.34 2.38 2khqA8 TYR 52 H 0.19 0.41 -0.18 -0.55 8.29 8.16 2khqA8 TYR 52 HA 0.21 0.03 0.47 -0.75 4.56 4.52 2khqA8 TYR 52 HB2 -0.14 -0.02 -0.01 -0.04 3.06 2.85 2khqA8 TYR 52 HB3 -0.04 0.22 0.13 -0.04 2.98 3.25 2khqA8 TYR 52 HD2 -0.09 0.07 -0.10 -0.04 7.15 6.99 2khqA8 TYR 52 HE2 0.03 0.01 -0.08 -0.04 6.85 6.76 2khqA8 GLN 53 H 0.14 0.58 -0.09 -0.55 8.47 8.56 2khqA8 GLN 53 HA -0.02 -0.01 0.58 -0.75 4.36 4.15 2khqA8 GLN 53 HB2 0.07 0.37 0.24 -0.04 2.15 2.79 2khqA8 GLN 53 HB3 0.05 0.06 0.19 -0.04 2.02 2.28 2khqA8 GLN 53 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 2khqA8 GLN 53 HG3 -0.01 -0.02 -0.12 -0.04 2.39 2.20 2khqA8 GLN 53 HE21 -0.03 -0.05 0.18 -0.04 6.97 7.03 2khqA8 GLN 53 HE22 -0.01 0.06 0.15 -0.04 7.69 7.84 2khqA8 LYS 54 H 0.07 0.47 -0.23 -0.55 8.42 8.17 2khqA8 LYS 54 HA 0.02 0.02 0.47 -0.75 4.32 4.07 2khqA8 LYS 54 HB2 0.11 0.19 0.23 -0.04 1.87 2.37 2khqA8 LYS 54 HB3 0.07 -0.03 0.03 -0.04 1.79 1.82 2khqA8 LYS 54 HG2 0.04 -0.04 0.05 -0.04 1.46 1.47 2khqA8 LYS 54 HG3 0.05 0.29 0.14 -0.04 1.46 1.90 2khqA8 LYS 54 HD2 0.08 -0.10 0.00 -0.04 1.69 1.63 2khqA8 LYS 54 HD3 0.06 0.00 0.02 -0.04 1.68 1.72 2khqA8 LYS 54 HE2 0.04 -0.01 -0.11 -0.04 2.99 2.87 2khqA8 LYS 54 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 2khqA8 PHE 55 H 0.17 0.57 -0.18 -0.55 8.34 8.34 2khqA8 PHE 55 HA -0.22 0.01 0.37 -0.75 4.62 4.03 2khqA8 PHE 55 HB2 0.03 0.03 0.14 -0.04 3.15 3.31 2khqA8 PHE 55 HB3 -0.20 0.19 0.21 -0.04 3.06 3.22 2khqA8 PHE 55 HD2 -0.63 0.03 -0.05 -0.04 7.28 6.59 2khqA8 PHE 55 HE2 -0.20 0.05 -0.18 -0.04 7.38 7.02 2khqA8 PHE 55 HZ -0.04 0.01 -0.10 -0.04 7.32 7.14 2khqA8 LEU 56 H -0.13 0.59 -0.16 -0.55 8.37 8.12 2khqA8 LEU 56 HA -0.31 -0.02 0.42 -0.75 4.35 3.69 2khqA8 LEU 56 HB2 -0.13 0.12 0.22 -0.04 1.64 1.81 2khqA8 LEU 56 HB3 -0.11 -0.02 0.07 -0.04 1.64 1.53 2khqA8 LEU 56 HG -0.64 0.21 0.06 -0.04 1.64 1.23 2khqA8 LEU 56 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2khqA8 LEU 56 HD23 -0.28 -0.03 -0.04 -0.04 0.89 0.50 2khqA8 ASN 57 H -0.07 0.60 -0.15 -0.55 8.53 8.36 2khqA8 ASN 57 HA -0.02 0.03 0.40 -0.75 4.76 4.41 2khqA8 ASN 57 HB2 -0.03 0.13 0.21 -0.04 2.88 3.15 2khqA8 ASN 57 HB3 -0.04 -0.04 0.03 -0.04 2.79 2.70 2khqA8 ASN 57 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.90 2khqA8 ASN 57 HD22 -0.05 -0.08 -0.08 -0.04 7.74 7.49 2khqA8 GLU 58 H -0.07 0.57 -0.13 -0.55 8.60 8.42 2khqA8 GLU 58 HA -0.02 0.06 0.46 -0.75 4.29 4.03 2khqA8 GLU 58 HB2 -0.08 0.08 0.09 -0.04 2.09 2.14 2khqA8 GLU 58 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 2khqA8 GLU 58 HG2 0.01 0.32 0.09 -0.04 2.34 2.72 2khqA8 GLU 58 HG3 0.11 -0.04 -0.00 -0.04 2.34 2.36 2khqA8 TYR 59 H -0.17 0.46 -0.23 -0.55 8.29 7.79 2khqA8 TYR 59 HA -0.24 0.05 0.45 -0.75 4.56 4.07 2khqA8 TYR 59 HB2 -0.87 0.15 0.12 -0.04 3.06 2.42 2khqA8 TYR 59 HB3 -0.42 0.04 0.12 -0.04 2.98 2.69 2khqA8 TYR 59 HD2 -0.66 0.01 -0.16 -0.04 7.15 6.30 2khqA8 TYR 59 HE2 -0.57 -0.08 -0.33 -0.04 6.85 5.83 2khqA8 GLY 60 H -0.01 0.70 -0.16 -0.55 8.43 8.42 2khqA8 GLY 60 HA2 0.05 0.03 0.41 -0.51 4.01 3.99 2khqA8 GLY 60 HA3 0.05 0.10 0.21 -0.51 4.01 3.85 2khqA8 LEU 61 H -0.03 0.26 -0.72 -0.55 8.37 7.32 2khqA8 LEU 61 HA -0.01 0.06 0.78 -0.75 4.35 4.43 2khqA8 LEU 61 HB2 -0.03 0.18 0.12 -0.04 1.64 1.87 2khqA8 LEU 61 HB3 -0.02 -0.05 0.09 -0.04 1.64 1.62 2khqA8 LEU 61 HG 0.00 0.33 0.07 -0.04 1.64 2.00 2khqA8 LEU 61 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.83 2khqA8 LEU 61 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 2khqA8 THR 62 H -0.11 0.29 -0.26 -0.55 8.28 7.66 2khqA8 THR 62 HA -0.18 0.18 0.87 -0.75 4.39 4.51 2khqA8 THR 62 HB -0.34 -0.08 0.14 -0.04 4.32 3.99 2khqA8 THR 62 HG23 -0.07 -0.00 -0.09 -0.04 1.22 1.02 2khqA8 HIS 63 H -0.10 0.17 -0.03 -0.55 8.41 7.89 2khqA8 HIS 63 HA -0.13 0.13 0.83 -0.75 4.63 4.71 2khqA8 HIS 63 HB2 -0.46 0.15 -0.03 -0.04 3.26 2.88 2khqA8 HIS 63 HB3 -0.15 -0.20 0.07 -0.04 3.20 2.88 2khqA8 HIS 63 HD2 -0.13 -0.10 0.04 -0.04 6.97 6.74 2khqA8 HIS 63 HE1 -0.29 -0.01 -0.04 -0.04 7.75 7.37 2khqA8 SER 64 H 0.08 0.09 0.14 -0.55 8.46 8.23 2khqA8 SER 64 HA 0.05 0.23 0.54 -0.75 4.49 4.56 2khqA8 SER 64 HB2 0.08 -0.09 0.10 -0.04 3.95 4.00 2khqA8 SER 64 HB3 0.08 -0.06 0.18 -0.04 3.93 4.09 2khqA8 TYR 65 H 0.17 0.22 0.19 -0.55 8.29 8.31 2khqA8 TYR 65 HA 0.01 0.13 0.38 -0.75 4.56 4.32 2khqA8 TYR 65 HB2 -0.01 0.10 0.21 -0.04 3.06 3.32 2khqA8 TYR 65 HB3 0.00 -0.03 0.17 -0.04 2.98 3.08 2khqA8 TYR 65 HD2 -0.01 0.01 0.03 -0.04 7.15 7.13 2khqA8 TYR 65 HE2 -0.01 0.05 0.06 -0.04 6.85 6.90 2khqA8 GLU 66 H 0.13 0.10 -0.09 -0.55 8.60 8.19 2khqA8 GLU 66 HA -0.06 0.11 0.40 -0.75 4.29 3.98 2khqA8 GLU 66 HB2 0.09 -0.04 0.08 -0.04 2.09 2.18 2khqA8 GLU 66 HB3 0.05 0.06 -0.03 -0.04 1.99 2.04 2khqA8 GLU 66 HG2 0.09 0.04 0.04 -0.04 2.34 2.46 2khqA8 GLU 66 HG3 0.11 -0.02 0.06 -0.04 2.34 2.46 2khqA8 THR 67 H 0.07 0.08 -0.34 -0.55 8.28 7.54 2khqA8 THR 67 HA 0.13 0.07 0.29 -0.75 4.39 4.13 2khqA8 THR 67 HB 0.18 0.12 -0.03 -0.04 4.32 4.56 2khqA8 THR 67 HG23 0.13 0.02 0.02 -0.04 1.22 1.35 2khqA8 ILE 68 H 0.04 0.42 -0.21 -0.55 8.25 7.95 2khqA8 ILE 68 HA -0.22 0.08 0.47 -0.75 4.18 3.75 2khqA8 ILE 68 HB 0.16 0.06 -0.09 -0.04 1.89 1.98 2khqA8 ILE 68 HG12 -0.13 -0.03 -0.16 -0.04 1.49 1.12 2khqA8 ILE 68 HG13 -0.19 -0.01 0.02 -0.04 1.21 0.99 2khqA8 ILE 68 HG23 -0.10 0.03 -0.03 -0.04 0.93 0.79 2khqA8 ILE 68 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2khqA8 ARG 69 H -0.27 0.52 -0.18 -0.55 8.46 7.98 2khqA8 ARG 69 HA -0.28 0.02 0.41 -0.75 4.34 3.74 2khqA8 ARG 69 HB2 -0.80 0.07 0.13 -0.04 1.90 1.26 2khqA8 ARG 69 HB3 -0.28 0.02 0.21 -0.04 1.80 1.71 2khqA8 ARG 69 HG2 -0.16 -0.01 -0.20 -0.04 1.67 1.26 2khqA8 ARG 69 HG3 -0.22 -0.01 0.03 -0.04 1.67 1.43 2khqA8 ARG 69 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.05 2khqA8 ARG 69 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 2khqA8 LYS 70 H -0.20 0.75 -0.04 -0.55 8.42 8.38 2khqA8 LYS 70 HA -0.41 0.03 0.43 -0.75 4.32 3.62 2khqA8 LYS 70 HB2 -0.14 0.13 0.15 -0.04 1.87 1.97 2khqA8 LYS 70 HB3 -0.40 -0.03 -0.02 -0.04 1.79 1.29 2khqA8 LYS 70 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.36 2khqA8 LYS 70 HG3 -0.12 -0.03 0.03 -0.04 1.46 1.30 2khqA8 LYS 70 HD2 -0.02 0.04 -0.12 -0.04 1.69 1.54 2khqA8 LYS 70 HD3 -0.19 -0.02 -0.03 -0.04 1.68 1.39 2khqA8 LYS 70 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 2khqA8 LYS 70 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 2khqA8 LEU 71 H -0.30 0.46 -0.26 -0.55 8.37 7.72 2khqA8 LEU 71 HA -0.22 0.00 0.36 -0.75 4.35 3.74 2khqA8 LEU 71 HB2 -0.44 0.09 0.15 -0.04 1.64 1.40 2khqA8 LEU 71 HB3 -0.40 0.09 0.23 -0.04 1.64 1.52 2khqA8 LEU 71 HG -0.12 -0.02 -0.31 -0.04 1.64 1.15 2khqA8 LEU 71 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 2khqA8 LEU 71 HD23 -1.09 0.00 -0.05 -0.04 0.89 -0.29 2khqA8 ASN 72 H -0.20 0.67 -0.12 -0.55 8.53 8.34 2khqA8 ASN 72 HA 0.16 -0.02 0.33 -0.75 4.76 4.47 2khqA8 ASN 72 HB2 -0.02 0.01 0.06 -0.04 2.88 2.89 2khqA8 ASN 72 HB3 -0.07 0.13 0.11 -0.04 2.79 2.91 2khqA8 ASN 72 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 2khqA8 ASN 72 HD22 0.04 0.05 -0.08 -0.04 7.74 7.71 2khqA8 SER 73 H -0.20 0.47 -0.34 -0.55 8.46 7.85 2khqA8 SER 73 HA 0.01 -0.00 0.36 -0.75 4.49 4.11 2khqA8 SER 73 HB2 -0.25 0.12 0.18 -0.04 3.95 3.96 2khqA8 SER 73 HB3 0.03 -0.06 0.04 -0.04 3.93 3.90 2khqA8 TYR 74 H -0.29 0.62 -0.11 -0.55 8.29 7.97 2khqA8 TYR 74 HA 0.35 0.02 0.43 -0.75 4.56 4.61 2khqA8 TYR 74 HB2 0.39 0.09 0.13 -0.04 3.06 3.63 2khqA8 TYR 74 HB3 0.55 -0.05 0.04 -0.04 2.98 3.48 2khqA8 TYR 74 HD2 0.09 -0.04 -0.04 -0.04 7.15 7.11 2khqA8 TYR 74 HE2 -0.13 -0.03 -0.13 -0.04 6.85 6.51 2khqA8 ILE 75 H 0.24 0.56 -0.12 -0.55 8.25 8.38 2khqA8 ILE 75 HA 0.23 0.01 0.35 -0.75 4.18 4.01 2khqA8 ILE 75 HB 0.25 0.10 0.12 -0.04 1.89 2.32 2khqA8 ILE 75 HG12 0.03 -0.05 -0.01 -0.04 1.49 1.42 2khqA8 ILE 75 HG13 0.17 0.21 0.06 -0.04 1.21 1.60 2khqA8 ILE 75 HG23 0.30 -0.02 -0.11 -0.04 0.93 1.06 2khqA8 ILE 75 HD13 0.29 -0.02 -0.10 -0.04 0.88 1.01 2khqA8 ARG 76 H 0.09 0.75 -0.12 -0.55 8.46 8.62 2khqA8 ARG 76 HA 0.05 -0.05 0.45 -0.75 4.34 4.03 2khqA8 ARG 76 HB2 0.05 0.15 0.18 -0.04 1.90 2.23 2khqA8 ARG 76 HB3 0.03 -0.03 -0.03 -0.04 1.80 1.72 2khqA8 ARG 76 HG2 -0.03 -0.13 0.02 -0.04 1.67 1.49 2khqA8 ARG 76 HG3 0.03 0.12 0.01 -0.04 1.67 1.80 2khqA8 ARG 76 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 2khqA8 ARG 76 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2khqA8 ASN 77 H 0.04 0.57 -0.14 -0.55 8.53 8.46 2khqA8 ASN 77 HA 0.04 0.00 0.39 -0.75 4.76 4.44 2khqA8 ASN 77 HB2 0.25 0.17 0.20 -0.04 2.88 3.45 2khqA8 ASN 77 HB3 0.49 -0.03 -0.02 -0.04 2.79 3.19 2khqA8 ASN 77 HD21 0.29 -0.01 0.02 -0.04 7.03 7.29 2khqA8 ASN 77 HD22 0.20 -0.01 -0.00 -0.04 7.74 7.88 2khqA8 ALA 78 H -0.57 0.48 -0.28 -0.55 8.40 7.48 2khqA8 ALA 78 HA -1.53 0.05 0.43 -0.75 4.34 2.53 2khqA8 ALA 78 HB3 -0.75 0.03 0.10 -0.04 1.41 0.75 2khqA8 PHE 79 H -0.18 0.67 0.01 -0.55 8.34 8.30 2khqA8 PHE 79 HA -0.21 0.01 0.46 -0.75 4.62 4.12 2khqA8 PHE 79 HB2 -0.21 0.11 0.20 -0.04 3.15 3.21 2khqA8 PHE 79 HB3 -0.21 -0.06 -0.00 -0.04 3.06 2.75 2khqA8 PHE 79 HD2 -0.31 0.03 0.00 -0.04 7.28 6.96 2khqA8 PHE 79 HE2 -0.66 0.15 0.07 -0.04 7.38 6.91 2khqA8 PHE 79 HZ -1.25 -0.05 0.04 -0.04 7.32 6.02 2khqA8 ASP 80 H -0.05 0.77 -0.09 -0.55 8.40 8.49 2khqA8 ASP 80 HA -0.10 -0.01 0.36 -0.75 4.63 4.12 2khqA8 ASP 80 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.68 2khqA8 ASP 80 HB3 -0.07 0.09 0.12 -0.04 2.70 2.79 2khqA8 ASP 81 H -0.20 0.45 -0.40 -0.55 8.40 7.70 2khqA8 ASP 81 HA -0.74 0.05 0.51 -0.75 4.63 3.69 2khqA8 ASP 81 HB2 0.16 0.11 0.14 -0.04 2.71 3.08 2khqA8 ASP 81 HB3 0.06 0.08 0.13 -0.04 2.70 2.93 2khqA8 ALA 82 H -0.06 0.48 -0.12 -0.55 8.40 8.15 2khqA8 ALA 82 HA 0.13 0.06 0.55 -0.75 4.34 4.32 2khqA8 ALA 82 HB3 -0.17 0.03 0.14 -0.04 1.41 1.37 2khqA8 ILE 83 H -0.06 0.52 -0.28 -0.55 8.25 7.87 2khqA8 ILE 83 HA 0.03 0.02 0.38 -0.75 4.18 3.86 2khqA8 ILE 83 HB -0.07 0.24 0.13 -0.04 1.89 2.15 2khqA8 ILE 83 HG12 -0.02 -0.01 -0.19 -0.04 1.49 1.23 2khqA8 ILE 83 HG13 -0.02 0.33 -0.06 -0.04 1.21 1.41 2khqA8 ILE 83 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 2khqA8 ILE 83 HD13 -0.05 -0.05 -0.16 -0.04 0.88 0.58 2khqA8 HIS 84 H -0.08 0.24 -0.41 -0.55 8.41 7.61 2khqA8 HIS 84 HA 0.05 -0.00 0.32 -0.75 4.63 4.24 2khqA8 HIS 84 HB2 0.09 0.24 0.23 -0.04 3.26 3.79 2khqA8 HIS 84 HB3 0.06 -0.05 0.01 -0.04 3.20 3.18 2khqA8 HIS 84 HD2 0.05 -0.04 -0.01 -0.04 6.97 6.92 2khqA8 HIS 84 HE1 0.10 -0.04 -0.06 -0.04 7.75 7.71 2khqA8 GLU 85 H 0.17 0.26 -0.16 -0.55 8.60 8.32 2khqA8 GLU 85 HA 0.09 0.09 0.56 -0.75 4.29 4.28 2khqA8 GLU 85 HB2 0.13 -0.03 0.06 -0.04 2.09 2.21 2khqA8 GLU 85 HB3 0.13 0.00 -0.02 -0.04 1.99 2.06 2khqA8 GLU 85 HG2 0.08 -0.05 -0.02 -0.04 2.34 2.30 2khqA8 GLU 85 HG3 0.05 0.04 -0.04 -0.04 2.34 2.35 2khqA8 GLY 86 H 0.10 0.20 -0.24 -0.55 8.43 7.95 2khqA8 GLY 86 HA2 0.06 0.06 0.25 -0.51 4.01 3.87 2khqA8 GLY 86 HA3 0.04 0.15 0.84 -0.51 4.01 4.52 2khqA8 TYR 87 H 0.15 0.55 0.15 -0.55 8.29 8.58 2khqA8 TYR 87 HA -0.01 0.15 0.66 -0.75 4.56 4.62 2khqA8 TYR 87 HB2 -0.01 0.04 0.13 -0.04 3.06 3.18 2khqA8 TYR 87 HB3 -0.07 -0.21 0.13 -0.04 2.98 2.80 2khqA8 TYR 87 HD2 -0.02 0.02 -0.28 -0.04 7.15 6.83 2khqA8 TYR 87 HE2 -0.00 -0.04 -0.06 -0.04 6.85 6.71 2khqA8 VAL 88 H 0.14 0.01 -0.08 -0.55 8.24 7.76 2khqA8 VAL 88 HA 0.12 0.12 0.46 -0.75 4.13 4.07 2khqA8 VAL 88 HB -0.04 -0.08 0.16 -0.04 2.12 2.11 2khqA8 VAL 88 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.66 2khqA8 VAL 88 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 2khqA8 ILE 89 H -0.02 0.08 0.15 -0.55 8.25 7.91 2khqA8 ILE 89 HA -0.02 0.14 0.47 -0.75 4.18 4.02 2khqA8 ILE 89 HB -0.08 -0.08 0.16 -0.04 1.89 1.85 2khqA8 ILE 89 HG12 -0.02 0.05 0.05 -0.04 1.49 1.53 2khqA8 ILE 89 HG13 -0.02 -0.04 0.14 -0.04 1.21 1.25 2khqA8 ILE 89 HG23 -0.05 0.00 -0.08 -0.04 0.93 0.75 2khqA8 ILE 89 HD13 -0.04 0.00 0.04 -0.04 0.88 0.84 2khqA8 LYS 90 H -0.11 0.15 0.06 -0.55 8.42 7.97 2khqA8 LYS 90 HA -0.06 0.18 0.27 -0.75 4.32 3.96 2khqA8 LYS 90 HB2 -0.09 -0.04 -0.29 -0.04 1.87 1.42 2khqA8 LYS 90 HB3 -0.10 -0.07 0.04 -0.04 1.79 1.61 2khqA8 LYS 90 HG2 -0.04 0.29 0.17 -0.04 1.46 1.84 2khqA8 LYS 90 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.36 2khqA8 LYS 90 HD2 -0.04 -0.11 0.10 -0.04 1.69 1.59 2khqA8 LYS 90 HD3 -0.04 0.03 0.10 -0.04 1.68 1.73 2khqA8 LYS 90 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2khqA8 LYS 90 HE3 -0.01 0.11 0.05 -0.04 2.99 3.10 2khqA8 ASN 91 H -0.11 0.19 0.08 -0.55 8.53 8.14 2khqA8 ASN 91 HA -0.37 0.20 0.56 -0.75 4.76 4.40 2khqA8 ASN 91 HB2 -0.09 0.07 0.04 -0.04 2.88 2.86 2khqA8 ASN 91 HB3 -0.10 -0.01 0.13 -0.04 2.79 2.76 2khqA8 ASN 91 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.97 2khqA8 ASN 91 HD22 -0.03 0.06 0.06 -0.04 7.74 7.79 2khqA8 PRO 92 HA -0.29 0.05 0.39 -0.51 4.44 4.07 2khqA8 PRO 92 HB2 -0.75 -0.02 -0.04 -0.04 2.28 1.43 2khqA8 PRO 92 HB3 -0.42 0.11 0.09 -0.04 2.02 1.76 2khqA8 PRO 92 HG2 -1.63 0.02 0.10 -0.04 2.03 0.48 2khqA8 PRO 92 HG3 -0.67 0.12 0.13 -0.04 2.03 1.56 2khqA8 PRO 92 HD2 -1.87 0.07 0.17 -0.04 3.68 2.00 2khqA8 PRO 92 HD3 -0.95 0.39 0.47 -0.04 3.65 3.52 2khqA8 THR 93 H -0.36 0.10 -0.84 -0.55 8.28 6.62 2khqA8 THR 93 HA -0.17 0.19 0.53 -0.75 4.39 4.18 2khqA8 THR 93 HB -0.04 0.05 0.07 -0.04 4.32 4.35 2khqA8 THR 93 HG23 -0.50 -0.00 -0.13 -0.04 1.22 0.54 2khqA8 TYR 94 H -0.01 0.13 -0.51 -0.55 8.29 7.35 2khqA8 TYR 94 HA -0.05 0.09 0.48 -0.75 4.56 4.33 2khqA8 TYR 94 HB2 -0.08 0.08 0.10 -0.04 3.06 3.12 2khqA8 TYR 94 HB3 -0.08 -0.09 0.06 -0.04 2.98 2.82 2khqA8 TYR 94 HD2 -0.04 -0.01 -0.13 -0.04 7.15 6.93 2khqA8 TYR 94 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 2khqA8 LYS 95 H 0.16 0.12 -0.23 -0.55 8.42 7.92 2khqA8 LYS 95 HA -0.03 0.20 0.81 -0.75 4.32 4.55 2khqA8 LYS 95 HB2 0.26 -0.02 -0.03 -0.04 1.87 2.04 2khqA8 LYS 95 HB3 0.12 -0.03 0.09 -0.04 1.79 1.93 2khqA8 LYS 95 HG2 0.08 -0.03 -0.03 -0.04 1.46 1.44 2khqA8 LYS 95 HG3 0.05 -0.01 -0.05 -0.04 1.46 1.41 2khqA8 LYS 95 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 2khqA8 LYS 95 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 2khqA8 LYS 95 HE2 0.08 -0.01 -0.09 -0.04 2.99 2.93 2khqA8 LYS 95 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.98 2khqA8 ALA 96 H -0.01 0.41 -0.23 -0.55 8.40 8.02 2khqA8 ALA 96 HA 0.08 0.06 0.68 -0.75 4.34 4.40 2khqA8 ALA 96 HB3 0.23 0.06 -0.13 -0.04 1.41 1.52 2khqA8 GLU 97 H 0.03 0.18 0.11 -0.55 8.60 8.37 2khqA8 GLU 97 HA 0.03 0.25 0.92 -0.75 4.29 4.73 2khqA8 GLU 97 HB2 0.07 0.01 0.00 -0.04 2.09 2.13 2khqA8 GLU 97 HB3 0.03 0.05 -0.06 -0.04 1.99 1.97 2khqA8 GLU 97 HG2 0.03 -0.01 0.00 -0.04 2.34 2.33 2khqA8 GLU 97 HG3 0.11 -0.08 -0.19 -0.04 2.34 2.14 2khqA8 LEU 98 H 0.06 0.20 0.04 -0.55 8.37 8.13 2khqA8 LEU 98 HA -0.00 0.16 0.60 -0.75 4.35 4.35 2khqA8 LEU 98 HB2 0.17 0.02 0.22 -0.04 1.64 2.01 2khqA8 LEU 98 HB3 -0.15 -0.02 0.10 -0.04 1.64 1.53 2khqA8 LEU 98 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 2khqA8 LEU 98 HD13 -0.22 0.01 0.03 -0.04 0.93 0.70 2khqA8 LEU 98 HD23 -0.12 -0.00 -0.29 -0.04 0.89 0.43 2khqA8 HIS 99 H 0.12 0.44 -0.21 -0.55 8.41 8.21 2khqA8 HIS 99 HA 0.04 0.13 0.37 -0.75 4.63 4.42 2khqA8 HIS 99 HB2 -0.00 -0.04 -0.06 -0.04 3.26 3.12 2khqA8 HIS 99 HB3 -0.01 0.03 0.13 -0.04 3.20 3.32 2khqA8 HIS 99 HD2 -0.01 -0.00 -0.08 -0.04 6.97 6.83 2khqA8 HIS 99 HE1 -0.03 -0.00 -0.05 -0.04 7.75 7.62 2khqA8 ALA 100 H 0.09 0.46 -0.09 -0.55 8.40 8.32 2khqA8 ALA 100 HA 0.06 0.17 0.65 -0.75 4.34 4.46 2khqA8 ALA 100 HB3 0.12 -0.01 0.10 -0.04 1.41 1.58 2khqA8 SER 101 H 0.05 0.60 0.28 -0.55 8.46 8.85 2khqA8 SER 101 HA 0.01 0.09 0.37 -0.75 4.49 4.21 2khqA8 SER 101 HB2 0.05 0.04 0.07 -0.04 3.95 4.08 2khqA8 SER 101 HB3 0.08 -0.05 0.12 -0.04 3.93 4.04 2khqA8 VAL 102 H 0.01 0.07 -0.53 -0.55 8.24 7.24 2khqA8 VAL 102 HA -0.00 0.21 0.70 -0.75 4.13 4.28 2khqA8 VAL 102 HB 0.00 -0.09 -0.12 -0.04 2.12 1.87 2khqA8 VAL 102 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.84 2khqA8 VAL 102 HG23 -0.03 0.09 -0.21 -0.04 0.95 0.76 2khqA8 LEU 103 H -0.00 0.27 -0.26 -0.55 8.37 7.83 2khqA8 LEU 103 HA -0.01 0.19 0.92 -0.75 4.35 4.70 2khqA8 LEU 103 HB2 -0.01 0.04 0.21 -0.04 1.64 1.84 2khqA8 LEU 103 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.63 2khqA8 LEU 103 HG -0.00 0.14 -0.12 -0.04 1.64 1.62 2khqA8 LEU 103 HD13 0.04 -0.07 -0.09 -0.04 0.93 0.77 2khqA8 LEU 103 HD23 0.01 -0.02 0.06 -0.04 0.89 0.91 2khqA8 GLU 104 H 0.01 0.30 -0.16 -0.55 8.60 8.20 2khqA8 GLU 104 HA 0.01 0.06 0.54 -0.75 4.29 4.15 2khqA8 GLU 104 HB2 0.02 0.05 -0.04 -0.04 2.09 2.08 2khqA8 GLU 104 HB3 0.06 -0.01 -0.02 -0.04 1.99 1.98 2khqA8 GLU 104 HG2 -0.02 0.09 -0.37 -0.04 2.34 2.00 2khqA8 GLU 104 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 2khqA8 HIS 105 H -0.03 0.06 0.04 -0.55 8.41 7.94 2khqA8 HIS 105 HA -0.05 0.26 0.96 -0.75 4.63 5.05 2khqA8 HIS 105 HB2 -0.08 -0.01 -0.03 -0.04 3.26 3.10 2khqA8 HIS 105 HB3 -0.21 -0.02 0.06 -0.04 3.20 2.99 2khqA8 HIS 105 HD2 0.14 -0.01 -0.17 -0.04 6.97 6.89 2khqA8 HIS 105 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 2khqA8 HIS 106 H -0.18 0.07 0.14 -0.55 8.41 7.89 2khqA8 HIS 106 HA -0.22 0.12 0.38 -0.75 4.63 4.16 2khqA8 HIS 106 HB2 -0.01 0.02 0.02 -0.04 3.26 3.26 2khqA8 HIS 106 HB3 0.03 0.14 -0.02 -0.04 3.20 3.31 2khqA8 HIS 106 HD2 0.18 0.04 -0.10 -0.04 6.97 7.05 2khqA8 HIS 106 HE1 0.09 0.00 -0.01 -0.04 7.75 7.79 2khqA8 HIS 107 H -0.38 0.25 0.07 -0.55 8.41 7.81 2khqA8 HIS 107 HA -0.12 0.16 0.92 -0.75 4.63 4.84 2khqA8 HIS 107 HB2 -0.07 0.04 -0.02 -0.04 3.26 3.18 2khqA8 HIS 107 HB3 -0.08 0.04 -0.02 -0.04 3.20 3.10 2khqA8 HIS 107 HD2 -0.00 -0.00 0.03 -0.04 6.97 6.95 2khqA8 HIS 107 HE1 -0.02 0.04 -0.07 -0.04 7.75 7.66 2khqA8 HIS 108 H -0.40 0.22 0.14 -0.55 8.41 7.82 2khqA8 HIS 108 HA 0.05 0.21 0.97 -0.75 4.63 5.11 2khqA8 HIS 108 HB2 -0.15 0.03 -0.05 -0.04 3.26 3.06 2khqA8 HIS 108 HB3 -0.04 0.03 -0.09 -0.04 3.20 3.06 2khqA8 HIS 108 HD2 0.00 0.00 -0.12 -0.04 6.97 6.81 2khqA8 HIS 108 HE1 0.07 0.00 -0.01 -0.04 7.75 7.77 2khqA8 HIS 109 H 0.11 0.24 0.14 -0.55 8.41 8.37 2khqA8 HIS 109 HA 0.01 0.16 0.90 -0.75 4.63 4.96 2khqA8 HIS 109 HB2 0.00 0.04 -0.12 -0.04 3.26 3.15 2khqA8 HIS 109 HB3 0.01 0.00 0.07 -0.04 3.20 3.24 2khqA8 HIS 109 HD2 0.02 -0.04 -0.17 -0.04 6.97 6.74 2khqA8 HIS 109 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 2khqA8 HIS 110 H -0.30 0.20 0.03 -0.55 8.41 7.80 2khqA8 HIS 110 HA -0.06 0.20 0.55 -0.75 4.63 4.57 2khqA8 HIS 110 HB2 -0.15 0.01 0.09 -0.04 3.26 3.17 2khqA8 HIS 110 HB3 -0.08 0.04 0.06 -0.04 3.20 3.18 2khqA8 HIS 110 HD2 -0.04 0.03 -0.03 -0.04 6.97 6.88 2khqA8 HIS 110 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67