============================================================================= 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 2.363 3.252 2.964 -99.200 -91.000 TYR 7 0.840 -1.711 3.861 9.131 -99.200 -91.000 PHE 8 1.000 -0.473 -2.054 2.970 -99.200 -91.000 TYR 9 0.840 1.747 -7.330 9.085 -99.200 -91.000 TRP 11 1.040 -5.868 0.211 6.847 -99.200 -91.000 TRP6 11 1.020 -5.711 -0.753 4.698 -99.200 -91.000 TYR 12 0.840 -3.773 -7.880 5.643 -99.200 -91.000 HIS 19 0.900 -13.361 -8.177 8.525 -99.200 -91.000 HIS 27 0.900 -4.425 -10.048 -4.614 -99.200 -91.000 TYR 28 0.840 -4.935 -6.177 1.808 -99.200 -91.000 TYR 32 0.840 5.155 -5.579 5.611 -99.200 -91.000 HIS 34 0.900 6.633 -5.467 -4.912 -99.200 -91.000 HIS 38 0.900 10.555 1.807 -4.303 -99.200 -91.000 PHE 39 1.000 7.407 4.751 0.004 -99.200 -91.000 HIS 41 0.900 13.876 2.077 10.015 -99.200 -91.000 TYR 52 0.840 1.281 5.595 -3.953 -99.200 -91.000 PHE 55 1.000 5.359 0.687 -4.263 -99.200 -91.000 TYR 59 0.840 2.950 -4.018 -7.790 -99.200 -91.000 HIS 63 0.900 3.965 -7.668 -9.562 -99.200 -91.000 TYR 65 0.840 -5.590 -1.199 -14.635 -99.200 -91.000 TYR 74 0.840 -5.059 -4.378 -1.816 -99.200 -91.000 PHE 79 1.000 -0.693 7.134 2.876 -99.200 -91.000 HIS 84 0.900 -13.610 8.112 8.015 -99.200 -91.000 TYR 87 0.840 -1.936 8.213 12.511 -99.200 -91.000 TYR 94 0.840 -2.089 16.136 -6.396 -99.200 -91.000 HIS 99 0.900 -0.202 5.431 -17.328 -99.200 -91.000 HIS 105 0.900 1.000 -2.438 -28.891 -99.200 -91.000 HIS 106 0.900 -5.988 1.857 -28.869 -99.200 -91.000 HIS 107 0.900 -2.133 -2.263 -34.880 -99.200 -91.000 HIS 108 0.900 -7.578 2.265 -34.782 -99.200 -91.000 HIS 109 0.900 -8.440 -5.153 -38.987 -99.200 -91.000 HIS 110 0.900 -12.783 -1.651 -39.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khqA3 MET 1 HA -0.22 -0.11 0.27 -0.75 4.52 3.71 2khqA3 MET 1 HB2 -0.02 0.01 0.08 -0.04 2.15 2.18 2khqA3 MET 1 HB3 -0.04 -0.08 -0.04 -0.04 2.03 1.82 2khqA3 MET 1 HG2 -0.11 0.06 0.06 -0.04 2.63 2.60 2khqA3 MET 1 HG3 -0.06 -0.00 0.03 -0.04 2.56 2.48 2khqA3 MET 1 HE3 -0.12 0.01 0.03 -0.04 2.10 1.99 2khqA3 ILE 2 H -0.01 0.12 0.17 -0.55 8.25 7.99 2khqA3 ILE 2 HA 0.10 0.18 0.76 -0.75 4.18 4.46 2khqA3 ILE 2 HB 0.22 0.17 -0.23 -0.04 1.89 2.01 2khqA3 ILE 2 HG12 0.21 0.02 0.04 -0.04 1.49 1.71 2khqA3 ILE 2 HG13 0.15 0.02 0.10 -0.04 1.21 1.44 2khqA3 ILE 2 HG23 0.27 0.00 -0.12 -0.04 0.93 1.04 2khqA3 ILE 2 HD13 0.24 0.00 -0.11 -0.04 0.88 0.97 2khqA3 THR 3 H 0.13 0.18 0.10 -0.55 8.28 8.15 2khqA3 THR 3 HA 0.15 0.15 0.37 -0.75 4.39 4.31 2khqA3 THR 3 HB 0.20 -0.01 -0.08 -0.04 4.32 4.39 2khqA3 THR 3 HG23 0.12 0.08 -0.12 -0.04 1.22 1.26 2khqA3 PHE 4 H 0.27 0.82 0.23 -0.55 8.34 9.10 2khqA3 PHE 4 HA 0.11 0.07 0.37 -0.75 4.62 4.41 2khqA3 PHE 4 HB2 -0.02 0.01 0.01 -0.04 3.15 3.11 2khqA3 PHE 4 HB3 -0.04 0.06 0.07 -0.04 3.06 3.12 2khqA3 PHE 4 HD2 -0.22 0.01 0.00 -0.04 7.28 7.02 2khqA3 PHE 4 HE2 -0.25 0.02 -0.02 -0.04 7.38 7.08 2khqA3 PHE 4 HZ -0.06 -0.01 -0.01 -0.04 7.32 7.19 2khqA3 ALA 5 H 0.19 0.16 -0.12 -0.55 8.40 8.09 2khqA3 ALA 5 HA -0.02 0.09 0.34 -0.75 4.34 4.00 2khqA3 ALA 5 HB3 0.13 0.08 0.07 -0.04 1.41 1.65 2khqA3 ASP 6 H 0.20 0.05 -0.24 -0.55 8.40 7.87 2khqA3 ASP 6 HA 0.22 0.11 0.41 -0.75 4.63 4.61 2khqA3 ASP 6 HB2 0.16 -0.00 0.08 -0.04 2.71 2.91 2khqA3 ASP 6 HB3 0.18 0.01 0.06 -0.04 2.70 2.91 2khqA3 TYR 7 H 0.29 0.48 -0.24 -0.55 8.29 8.26 2khqA3 TYR 7 HA 0.11 0.05 0.40 -0.75 4.56 4.38 2khqA3 TYR 7 HB2 0.15 0.01 -0.03 -0.04 3.06 3.16 2khqA3 TYR 7 HB3 0.13 0.02 0.08 -0.04 2.98 3.18 2khqA3 TYR 7 HD2 0.01 -0.00 -0.09 -0.04 7.15 7.03 2khqA3 TYR 7 HE2 -0.29 0.06 -0.09 -0.04 6.85 6.49 2khqA3 PHE 8 H 0.18 0.65 -0.17 -0.55 8.34 8.45 2khqA3 PHE 8 HA -0.01 0.02 0.37 -0.75 4.62 4.24 2khqA3 PHE 8 HB2 -0.65 0.04 0.11 -0.04 3.15 2.61 2khqA3 PHE 8 HB3 -0.07 0.10 0.14 -0.04 3.06 3.19 2khqA3 PHE 8 HD2 0.10 0.02 -0.10 -0.04 7.28 7.26 2khqA3 PHE 8 HE2 0.26 0.02 -0.16 -0.04 7.38 7.46 2khqA3 PHE 8 HZ 0.29 -0.02 -0.04 -0.04 7.32 7.51 2khqA3 TYR 9 H 0.33 0.43 -0.21 -0.55 8.29 8.28 2khqA3 TYR 9 HA -0.05 0.02 0.41 -0.75 4.56 4.19 2khqA3 TYR 9 HB2 -0.35 0.06 0.12 -0.04 3.06 2.85 2khqA3 TYR 9 HB3 -0.07 0.06 0.12 -0.04 2.98 3.05 2khqA3 TYR 9 HD2 -0.53 0.02 -0.14 -0.04 7.15 6.46 2khqA3 TYR 9 HE2 -0.13 0.01 -0.04 -0.04 6.85 6.65 2khqA3 GLN 10 H 0.13 0.59 -0.11 -0.55 8.47 8.54 2khqA3 GLN 10 HA -0.01 0.01 0.43 -0.75 4.36 4.04 2khqA3 GLN 10 HB2 0.07 0.01 0.12 -0.04 2.15 2.30 2khqA3 GLN 10 HB3 0.00 0.05 0.17 -0.04 2.02 2.21 2khqA3 GLN 10 HG2 -0.06 0.02 -0.25 -0.04 2.40 2.07 2khqA3 GLN 10 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.32 2khqA3 GLN 10 HE21 0.04 0.00 -0.03 -0.04 6.97 6.93 2khqA3 GLN 10 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 2khqA3 TRP 11 H -0.10 0.78 -0.13 -0.55 7.97 7.97 2khqA3 TRP 11 HA -0.34 0.03 0.39 -0.75 4.62 3.94 2khqA3 TRP 11 HB2 -0.84 0.00 0.09 -0.04 3.23 2.44 2khqA3 TRP 11 HB3 -0.51 0.08 0.21 -0.04 3.23 2.98 2khqA3 TRP 11 HD1 -0.21 0.02 -0.00 -0.04 7.22 6.99 2khqA3 TRP 11 HE1 -0.06 0.03 -0.08 -0.04 10.20 10.06 2khqA3 TRP 11 HE3 -0.71 0.14 0.05 -0.04 7.59 7.03 2khqA3 TRP 11 HZ2 0.04 0.01 -0.14 -0.04 7.44 7.30 2khqA3 TRP 11 HZ3 -0.06 -0.07 -0.04 -0.04 7.13 6.92 2khqA3 TRP 11 HH2 0.24 -0.03 0.01 -0.04 7.19 7.38 2khqA3 TYR 12 H -0.19 0.68 -0.10 -0.55 8.29 8.13 2khqA3 TYR 12 HA -1.28 -0.04 0.40 -0.75 4.56 2.89 2khqA3 TYR 12 HB2 -0.80 -0.02 0.11 -0.04 3.06 2.31 2khqA3 TYR 12 HB3 -0.65 0.16 0.21 -0.04 2.98 2.65 2khqA3 TYR 12 HD2 -1.19 0.02 0.00 -0.04 7.15 5.94 2khqA3 TYR 12 HE2 -0.58 0.01 -0.12 -0.04 6.85 6.12 2khqA3 GLU 13 H -0.51 0.67 -0.18 -0.55 8.60 8.03 2khqA3 GLU 13 HA -0.81 -0.05 0.36 -0.75 4.29 3.03 2khqA3 GLU 13 HB2 -0.46 0.04 0.13 -0.04 2.09 1.76 2khqA3 GLU 13 HB3 -0.26 0.13 0.15 -0.04 1.99 1.96 2khqA3 GLU 13 HG2 -0.24 0.02 -0.08 -0.04 2.34 2.00 2khqA3 GLU 13 HG3 -0.29 -0.05 0.06 -0.04 2.34 2.01 2khqA3 VAL 14 H -0.41 0.47 -0.25 -0.55 8.24 7.50 2khqA3 VAL 14 HA -0.24 0.09 0.62 -0.75 4.13 3.85 2khqA3 VAL 14 HB -0.23 0.06 0.06 -0.04 2.12 1.97 2khqA3 VAL 14 HG13 -0.12 -0.02 0.03 -0.04 0.97 0.82 2khqA3 VAL 14 HG23 -0.15 0.07 0.02 -0.04 0.95 0.85 2khqA3 ASN 15 H -0.63 0.21 -0.22 -0.55 8.53 7.34 2khqA3 ASN 15 HA -0.34 0.14 0.45 -0.75 4.76 4.26 2khqA3 ASN 15 HB2 -1.14 0.33 0.11 -0.04 2.88 2.13 2khqA3 ASN 15 HB3 -1.20 -0.10 -0.01 -0.04 2.79 1.43 2khqA3 ASN 15 HD21 -0.26 0.02 -0.07 -0.04 7.03 6.68 2khqA3 ASN 15 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.63 2khqA3 LYS 16 H -0.73 0.52 0.27 -0.55 8.42 7.92 2khqA3 LYS 16 HA -0.20 0.21 0.89 -0.75 4.32 4.46 2khqA3 LYS 16 HB2 -0.58 0.03 0.06 -0.04 1.87 1.33 2khqA3 LYS 16 HB3 -0.26 -0.09 0.08 -0.04 1.79 1.47 2khqA3 LYS 16 HG2 -0.84 -0.02 -0.16 -0.04 1.46 0.40 2khqA3 LYS 16 HG3 -0.37 -0.03 -0.05 -0.04 1.46 0.97 2khqA3 LYS 16 HD2 -0.09 -0.07 -0.04 -0.04 1.69 1.45 2khqA3 LYS 16 HD3 -0.29 0.26 -0.27 -0.04 1.68 1.34 2khqA3 LYS 16 HE2 -0.29 0.01 -0.14 -0.04 2.99 2.53 2khqA3 LYS 16 HE3 0.04 -0.04 -0.08 -0.04 2.99 2.88 2khqA3 LEU 17 H -0.78 0.42 0.12 -0.55 8.37 7.58 2khqA3 LEU 17 HA -0.69 -0.05 0.28 -0.75 4.35 3.14 2khqA3 LEU 17 HB2 -1.02 -0.08 0.13 -0.04 1.64 0.64 2khqA3 LEU 17 HB3 -0.49 0.30 0.19 -0.04 1.64 1.59 2khqA3 LEU 17 HG -0.31 -0.01 -0.15 -0.04 1.64 1.13 2khqA3 LEU 17 HD13 -0.43 -0.03 0.00 -0.04 0.93 0.43 2khqA3 LEU 17 HD23 -0.30 -0.01 0.03 -0.04 0.89 0.57 2khqA3 PRO 18 HA -0.26 0.08 0.44 -0.51 4.44 4.19 2khqA3 PRO 18 HB2 -0.46 0.00 0.12 -0.04 2.28 1.91 2khqA3 PRO 18 HB3 -0.28 -0.01 0.06 -0.04 2.02 1.75 2khqA3 PRO 18 HG2 -0.64 0.06 -0.18 -0.04 2.03 1.24 2khqA3 PRO 18 HG3 -0.28 0.06 -0.02 -0.04 2.03 1.75 2khqA3 PRO 18 HD2 -0.23 0.03 -0.51 -0.04 3.68 2.92 2khqA3 PRO 18 HD3 -0.35 0.28 0.03 -0.04 3.65 3.57 2khqA3 HIS 19 H -0.18 0.35 -0.85 -0.55 8.41 7.19 2khqA3 HIS 19 HA -0.08 0.16 0.92 -0.75 4.63 4.87 2khqA3 HIS 19 HB2 -0.15 -0.00 0.11 -0.04 3.26 3.18 2khqA3 HIS 19 HB3 -0.08 -0.08 -0.01 -0.04 3.20 2.99 2khqA3 HIS 19 HD2 -0.25 -0.02 -0.42 -0.04 6.97 6.24 2khqA3 HIS 19 HE1 -0.09 -0.05 -0.04 -0.04 7.75 7.52 2khqA3 VAL 20 H -0.01 0.67 0.23 -0.55 8.24 8.57 2khqA3 VAL 20 HA 0.05 -0.01 0.35 -0.75 4.13 3.76 2khqA3 VAL 20 HB 0.12 -0.14 0.07 -0.04 2.12 2.13 2khqA3 VAL 20 HG13 0.06 0.01 0.06 -0.04 0.97 1.06 2khqA3 VAL 20 HG23 0.06 0.10 -0.13 -0.04 0.95 0.94 2khqA3 SER 21 H 0.06 0.06 0.20 -0.55 8.46 8.23 2khqA3 SER 21 HA 0.03 0.23 0.51 -0.75 4.49 4.50 2khqA3 SER 21 HB2 0.07 -0.13 0.10 -0.04 3.95 3.95 2khqA3 SER 21 HB3 0.04 -0.03 0.19 -0.04 3.93 4.09 2khqA3 GLU 22 H 0.03 0.23 0.20 -0.55 8.60 8.51 2khqA3 GLU 22 HA 0.05 0.15 0.43 -0.75 4.29 4.17 2khqA3 GLU 22 HB2 0.03 -0.02 0.11 -0.04 2.09 2.18 2khqA3 GLU 22 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 2khqA3 GLU 22 HG2 0.01 0.08 0.07 -0.04 2.34 2.46 2khqA3 GLU 22 HG3 0.01 -0.01 0.14 -0.04 2.34 2.44 2khqA3 SER 23 H 0.06 0.09 -0.16 -0.55 8.46 7.91 2khqA3 SER 23 HA 0.04 0.12 0.41 -0.75 4.49 4.31 2khqA3 SER 23 HB2 0.10 0.01 -0.02 -0.04 3.95 4.00 2khqA3 SER 23 HB3 0.08 0.06 0.06 -0.04 3.93 4.09 2khqA3 THR 24 H 0.13 0.18 -0.50 -0.55 8.28 7.54 2khqA3 THR 24 HA 0.52 0.11 0.62 -0.75 4.39 4.89 2khqA3 THR 24 HB 0.17 0.15 0.04 -0.04 4.32 4.63 2khqA3 THR 24 HG23 0.26 0.01 -0.03 -0.04 1.22 1.42 2khqA3 LYS 25 H 0.13 0.45 -0.08 -0.55 8.42 8.36 2khqA3 LYS 25 HA 0.16 0.04 0.34 -0.75 4.32 4.11 2khqA3 LYS 25 HB2 0.08 0.07 0.18 -0.04 1.87 2.16 2khqA3 LYS 25 HB3 0.11 -0.02 0.02 -0.04 1.79 1.85 2khqA3 LYS 25 HG2 0.13 -0.00 -0.04 -0.04 1.46 1.52 2khqA3 LYS 25 HG3 0.07 0.18 -0.26 -0.04 1.46 1.41 2khqA3 LYS 25 HD2 0.03 -0.11 -0.02 -0.04 1.69 1.55 2khqA3 LYS 25 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.63 2khqA3 LYS 25 HE2 -0.05 -0.07 0.00 -0.04 2.99 2.83 2khqA3 LYS 25 HE3 -0.07 0.18 0.07 -0.04 2.99 3.13 2khqA3 ARG 26 H 0.07 0.43 -0.33 -0.55 8.46 8.07 2khqA3 ARG 26 HA 0.05 0.05 0.42 -0.75 4.34 4.11 2khqA3 ARG 26 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 2khqA3 ARG 26 HB3 0.02 0.04 0.07 -0.04 1.80 1.88 2khqA3 ARG 26 HG2 -0.03 0.12 0.02 -0.04 1.67 1.73 2khqA3 ARG 26 HG3 -0.23 -0.01 -0.14 -0.04 1.67 1.26 2khqA3 ARG 26 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.08 2khqA3 ARG 26 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2khqA3 HIS 27 H 0.09 0.25 -0.43 -0.55 8.41 7.77 2khqA3 HIS 27 HA 0.08 0.04 0.50 -0.75 4.63 4.49 2khqA3 HIS 27 HB2 -0.06 0.26 0.21 -0.04 3.26 3.64 2khqA3 HIS 27 HB3 0.14 -0.04 -0.02 -0.04 3.20 3.24 2khqA3 HIS 27 HD2 0.08 -0.02 0.04 -0.04 6.97 7.02 2khqA3 HIS 27 HE1 0.06 -0.04 -0.04 -0.04 7.75 7.69 2khqA3 TYR 28 H 0.05 0.46 -0.11 -0.55 8.29 8.14 2khqA3 TYR 28 HA 0.02 0.02 0.41 -0.75 4.56 4.25 2khqA3 TYR 28 HB2 -0.89 0.15 0.13 -0.04 3.06 2.40 2khqA3 TYR 28 HB3 -0.90 -0.02 -0.02 -0.04 2.98 2.00 2khqA3 TYR 28 HD2 -0.40 0.10 -0.03 -0.04 7.15 6.78 2khqA3 TYR 28 HE2 -0.14 -0.01 -0.04 -0.04 6.85 6.61 2khqA3 GLU 29 H 0.06 0.57 -0.13 -0.55 8.60 8.56 2khqA3 GLU 29 HA 0.21 0.02 0.39 -0.75 4.29 4.16 2khqA3 GLU 29 HB2 0.09 0.19 0.19 -0.04 2.09 2.52 2khqA3 GLU 29 HB3 0.11 0.05 0.05 -0.04 1.99 2.16 2khqA3 GLU 29 HG2 0.17 -0.02 0.04 -0.04 2.34 2.49 2khqA3 GLU 29 HG3 0.11 -0.00 -0.02 -0.04 2.34 2.39 2khqA3 SER 30 H 0.14 0.67 -0.18 -0.55 8.46 8.54 2khqA3 SER 30 HA 0.16 0.02 0.42 -0.75 4.49 4.34 2khqA3 SER 30 HB2 0.16 0.08 0.16 -0.04 3.95 4.30 2khqA3 SER 30 HB3 0.20 -0.05 0.06 -0.04 3.93 4.10 2khqA3 ALA 31 H 0.22 0.59 -0.18 -0.55 8.40 8.49 2khqA3 ALA 31 HA 0.25 0.00 0.46 -0.75 4.34 4.31 2khqA3 ALA 31 HB3 0.20 0.03 0.12 -0.04 1.41 1.72 2khqA3 TYR 32 H 0.37 0.77 -0.13 -0.55 8.29 8.75 2khqA3 TYR 32 HA 0.04 -0.05 0.38 -0.75 4.56 4.18 2khqA3 TYR 32 HB2 0.41 -0.00 0.08 -0.04 3.06 3.51 2khqA3 TYR 32 HB3 0.24 0.20 0.16 -0.04 2.98 3.54 2khqA3 TYR 32 HD2 0.23 0.03 -0.00 -0.04 7.15 7.37 2khqA3 TYR 32 HE2 0.07 0.03 -0.07 -0.04 6.85 6.83 2khqA3 LYS 33 H 0.20 0.43 -0.34 -0.55 8.42 8.15 2khqA3 LYS 33 HA -0.10 0.02 0.42 -0.75 4.32 3.90 2khqA3 LYS 33 HB2 -0.04 0.18 0.16 -0.04 1.87 2.13 2khqA3 LYS 33 HB3 -0.08 -0.05 0.04 -0.04 1.79 1.66 2khqA3 LYS 33 HG2 0.09 -0.07 0.03 -0.04 1.46 1.47 2khqA3 LYS 33 HG3 0.16 0.44 0.21 -0.04 1.46 2.22 2khqA3 LYS 33 HD2 0.06 -0.00 0.06 -0.04 1.69 1.77 2khqA3 LYS 33 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 2khqA3 LYS 33 HE2 0.12 -0.04 -0.41 -0.04 2.99 2.62 2khqA3 LYS 33 HE3 0.08 -0.03 -0.06 -0.04 2.99 2.94 2khqA3 HIS 34 H 0.23 0.46 -0.17 -0.55 8.41 8.39 2khqA3 HIS 34 HA 0.21 0.07 0.43 -0.75 4.63 4.58 2khqA3 HIS 34 HB2 0.38 0.11 0.17 -0.04 3.26 3.88 2khqA3 HIS 34 HB3 0.60 -0.04 0.02 -0.04 3.20 3.74 2khqA3 HIS 34 HD2 0.16 -0.01 0.00 -0.04 6.97 7.08 2khqA3 HIS 34 HE1 0.21 -0.02 -0.02 -0.04 7.75 7.88 2khqA3 ILE 35 H 0.15 0.61 -0.09 -0.55 8.25 8.36 2khqA3 ILE 35 HA 0.01 0.01 0.54 -0.75 4.18 3.99 2khqA3 ILE 35 HB -0.13 0.09 0.15 -0.04 1.89 1.96 2khqA3 ILE 35 HG12 -0.08 -0.06 -0.01 -0.04 1.49 1.29 2khqA3 ILE 35 HG13 -0.04 0.28 0.03 -0.04 1.21 1.43 2khqA3 ILE 35 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 2khqA3 ILE 35 HD13 -0.98 -0.02 -0.11 -0.04 0.88 -0.28 2khqA3 LYS 36 H -0.18 0.71 -0.12 -0.55 8.42 8.27 2khqA3 LYS 36 HA -0.09 -0.00 0.35 -0.75 4.32 3.83 2khqA3 LYS 36 HB2 -0.63 -0.05 0.10 -0.04 1.87 1.25 2khqA3 LYS 36 HB3 -0.29 0.16 0.15 -0.04 1.79 1.76 2khqA3 LYS 36 HG2 -0.11 0.04 -0.17 -0.04 1.46 1.18 2khqA3 LYS 36 HG3 -0.12 -0.09 0.04 -0.04 1.46 1.26 2khqA3 LYS 36 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.54 2khqA3 LYS 36 HD3 -0.18 -0.05 -0.02 -0.04 1.68 1.39 2khqA3 LYS 36 HE2 -0.37 0.07 -0.05 -0.04 2.99 2.60 2khqA3 LYS 36 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.86 2khqA3 ASP 37 H 0.02 0.23 -0.58 -0.55 8.40 7.53 2khqA3 ASP 37 HA 0.00 0.04 0.53 -0.75 4.63 4.44 2khqA3 ASP 37 HB2 0.04 -0.00 0.10 -0.04 2.71 2.81 2khqA3 ASP 37 HB3 0.20 0.15 0.24 -0.04 2.70 3.25 2khqA3 HIS 38 H 0.14 0.44 -0.07 -0.55 8.41 8.38 2khqA3 HIS 38 HA -0.17 0.09 0.44 -0.75 4.63 4.24 2khqA3 HIS 38 HB2 -0.17 0.16 0.18 -0.04 3.26 3.39 2khqA3 HIS 38 HB3 -1.09 -0.07 -0.04 -0.04 3.20 1.95 2khqA3 HIS 38 HD2 -0.17 -0.03 -0.00 -0.04 6.97 6.72 2khqA3 HIS 38 HE1 0.09 -0.00 -0.03 -0.04 7.75 7.77 2khqA3 PHE 39 H 0.07 0.80 -0.02 -0.55 8.34 8.63 2khqA3 PHE 39 HA 0.07 0.17 0.94 -0.75 4.62 5.04 2khqA3 PHE 39 HB2 0.15 0.05 0.18 -0.04 3.15 3.49 2khqA3 PHE 39 HB3 0.18 -0.12 0.06 -0.04 3.06 3.14 2khqA3 PHE 39 HD2 0.03 0.01 -0.00 -0.04 7.28 7.28 2khqA3 PHE 39 HE2 -0.12 -0.05 -0.04 -0.04 7.38 7.13 2khqA3 PHE 39 HZ 0.11 -0.03 -0.25 -0.04 7.32 7.10 2khqA3 ARG 40 H 0.04 0.33 -0.05 -0.55 8.46 8.23 2khqA3 ARG 40 HA 0.02 0.09 0.89 -0.75 4.34 4.59 2khqA3 ARG 40 HB2 -0.08 0.03 0.13 -0.04 1.90 1.93 2khqA3 ARG 40 HB3 -0.27 -0.03 0.02 -0.04 1.80 1.48 2khqA3 ARG 40 HG2 -0.10 -0.07 0.05 -0.04 1.67 1.50 2khqA3 ARG 40 HG3 -0.04 0.18 -0.20 -0.04 1.67 1.56 2khqA3 ARG 40 HD2 -0.10 -0.10 0.02 -0.04 3.22 2.99 2khqA3 ARG 40 HD3 -0.07 -0.01 0.04 -0.04 3.22 3.13 2khqA3 HIS 41 H 0.19 0.18 0.14 -0.55 8.41 8.37 2khqA3 HIS 41 HA 0.09 -0.03 0.30 -0.75 4.63 4.23 2khqA3 HIS 41 HB2 0.06 0.29 -0.02 -0.04 3.26 3.55 2khqA3 HIS 41 HB3 0.06 -0.02 0.16 -0.04 3.20 3.36 2khqA3 HIS 41 HD2 0.06 -0.06 0.05 -0.04 6.97 6.97 2khqA3 HIS 41 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 2khqA3 LYS 42 H 0.22 0.03 -0.90 -0.55 8.42 7.21 2khqA3 LYS 42 HA 0.14 0.14 0.52 -0.75 4.32 4.36 2khqA3 LYS 42 HB2 0.25 0.11 -0.07 -0.04 1.87 2.12 2khqA3 LYS 42 HB3 0.32 -0.09 -0.03 -0.04 1.79 1.94 2khqA3 LYS 42 HG2 0.14 0.03 -0.26 -0.04 1.46 1.34 2khqA3 LYS 42 HG3 0.14 0.02 -0.02 -0.04 1.46 1.55 2khqA3 LYS 42 HD2 0.22 0.07 0.02 -0.04 1.69 1.96 2khqA3 LYS 42 HD3 0.70 -0.04 -0.02 -0.04 1.68 2.29 2khqA3 LYS 42 HE2 0.22 -0.05 0.07 -0.04 2.99 3.19 2khqA3 LYS 42 HE3 0.17 0.05 -0.03 -0.04 2.99 3.15 2khqA3 LEU 43 H 0.08 0.22 0.16 -0.55 8.37 8.29 2khqA3 LEU 43 HA 0.08 0.16 0.44 -0.75 4.35 4.28 2khqA3 LEU 43 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 2khqA3 LEU 43 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 2khqA3 LEU 43 HG 0.04 0.07 0.03 -0.04 1.64 1.74 2khqA3 LEU 43 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 2khqA3 LEU 43 HD23 0.02 0.00 -0.27 -0.04 0.89 0.61 2khqA3 LEU 44 H 0.05 0.56 0.30 -0.55 8.37 8.73 2khqA3 LEU 44 HA 0.06 0.07 0.39 -0.75 4.35 4.12 2khqA3 LEU 44 HB2 0.09 0.02 0.08 -0.04 1.64 1.80 2khqA3 LEU 44 HB3 0.08 0.02 0.03 -0.04 1.64 1.74 2khqA3 LEU 44 HG 0.03 0.04 -0.21 -0.04 1.64 1.45 2khqA3 LEU 44 HD13 -0.40 0.02 -0.09 -0.04 0.93 0.41 2khqA3 LEU 44 HD23 -0.15 -0.00 0.12 -0.04 0.89 0.82 2khqA3 LYS 45 H -0.04 0.08 -0.13 -0.55 8.42 7.78 2khqA3 LYS 45 HA -0.09 0.22 0.65 -0.75 4.32 4.34 2khqA3 LYS 45 HB2 -0.08 0.02 0.14 -0.04 1.87 1.90 2khqA3 LYS 45 HB3 -0.10 0.03 0.14 -0.04 1.79 1.81 2khqA3 LYS 45 HG2 -0.07 -0.11 0.02 -0.04 1.46 1.27 2khqA3 LYS 45 HG3 -0.05 0.06 -0.33 -0.04 1.46 1.10 2khqA3 LYS 45 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.58 2khqA3 LYS 45 HD3 -0.10 0.06 0.04 -0.04 1.68 1.63 2khqA3 LYS 45 HE2 -0.05 0.05 -0.00 -0.04 2.99 2.94 2khqA3 LYS 45 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.83 2khqA3 ASP 46 H -0.04 0.14 -0.65 -0.55 8.40 7.31 2khqA3 ASP 46 HA -0.03 0.17 0.50 -0.75 4.63 4.52 2khqA3 ASP 46 HB2 -0.00 -0.05 0.02 -0.04 2.71 2.64 2khqA3 ASP 46 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 2khqA3 ILE 47 H -0.13 0.12 -0.51 -0.55 8.25 7.18 2khqA3 ILE 47 HA -0.07 -0.03 0.36 -0.75 4.18 3.68 2khqA3 ILE 47 HB -0.45 0.07 0.08 -0.04 1.89 1.54 2khqA3 ILE 47 HG12 -0.21 0.03 0.15 -0.04 1.49 1.42 2khqA3 ILE 47 HG13 -0.67 -0.05 0.05 -0.04 1.21 0.51 2khqA3 ILE 47 HG23 -0.67 -0.01 -0.19 -0.04 0.93 0.02 2khqA3 ILE 47 HD13 -0.64 -0.04 -0.12 -0.04 0.88 0.04 2khqA3 LYS 48 H 0.15 0.14 0.23 -0.55 8.42 8.39 2khqA3 LYS 48 HA 0.02 0.14 0.62 -0.75 4.32 4.34 2khqA3 LYS 48 HB2 0.17 -0.07 0.24 -0.04 1.87 2.16 2khqA3 LYS 48 HB3 0.09 -0.06 0.13 -0.04 1.79 1.91 2khqA3 LYS 48 HG2 0.06 0.05 0.10 -0.04 1.46 1.63 2khqA3 LYS 48 HG3 0.11 0.13 0.19 -0.04 1.46 1.84 2khqA3 LYS 48 HD2 0.07 0.07 0.07 -0.04 1.69 1.86 2khqA3 LYS 48 HD3 0.11 -0.02 0.09 -0.04 1.68 1.82 2khqA3 LYS 48 HE2 0.05 0.01 0.04 -0.04 2.99 3.05 2khqA3 LYS 48 HE3 0.04 0.06 0.03 -0.04 2.99 3.08 2khqA3 ARG 49 H 0.01 0.25 0.25 -0.55 8.46 8.42 2khqA3 ARG 49 HA 0.06 0.22 0.52 -0.75 4.34 4.39 2khqA3 ARG 49 HB2 0.10 0.32 0.13 -0.04 1.90 2.41 2khqA3 ARG 49 HB3 -0.02 -0.02 0.20 -0.04 1.80 1.92 2khqA3 ARG 49 HG2 0.04 -0.10 0.13 -0.04 1.67 1.70 2khqA3 ARG 49 HG3 0.10 0.02 -0.14 -0.04 1.67 1.61 2khqA3 ARG 49 HD2 0.26 0.03 -0.08 -0.04 3.22 3.40 2khqA3 ARG 49 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2khqA3 THR 50 H 0.08 0.08 -0.12 -0.55 8.28 7.77 2khqA3 THR 50 HA 0.09 0.17 0.58 -0.75 4.39 4.47 2khqA3 THR 50 HB 0.07 0.05 -0.02 -0.04 4.32 4.37 2khqA3 THR 50 HG23 0.06 0.03 0.02 -0.04 1.22 1.28 2khqA3 GLU 51 H 0.15 0.04 -0.40 -0.55 8.60 7.85 2khqA3 GLU 51 HA 0.17 0.09 0.47 -0.75 4.29 4.26 2khqA3 GLU 51 HB2 0.18 -0.07 0.14 -0.04 2.09 2.30 2khqA3 GLU 51 HB3 0.39 0.15 0.11 -0.04 1.99 2.61 2khqA3 GLU 51 HG2 0.08 0.04 0.03 -0.04 2.34 2.44 2khqA3 GLU 51 HG3 0.16 -0.02 -0.02 -0.04 2.34 2.42 2khqA3 TYR 52 H 0.32 0.57 -0.12 -0.55 8.29 8.51 2khqA3 TYR 52 HA 0.32 0.02 0.45 -0.75 4.56 4.60 2khqA3 TYR 52 HB2 -0.01 -0.00 0.03 -0.04 3.06 3.03 2khqA3 TYR 52 HB3 0.03 0.23 0.15 -0.04 2.98 3.34 2khqA3 TYR 52 HD2 0.04 0.08 -0.02 -0.04 7.15 7.21 2khqA3 TYR 52 HE2 0.08 -0.01 -0.06 -0.04 6.85 6.83 2khqA3 GLN 53 H 0.16 0.53 -0.24 -0.55 8.47 8.38 2khqA3 GLN 53 HA -0.08 -0.02 0.51 -0.75 4.36 4.01 2khqA3 GLN 53 HB2 0.07 0.23 0.18 -0.04 2.15 2.59 2khqA3 GLN 53 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 2khqA3 GLN 53 HG2 0.00 -0.11 0.12 -0.04 2.40 2.37 2khqA3 GLN 53 HG3 0.02 0.08 0.03 -0.04 2.39 2.48 2khqA3 GLN 53 HE21 -0.02 -0.08 0.21 -0.04 6.97 7.04 2khqA3 GLN 53 HE22 0.03 -0.03 0.04 -0.04 7.69 7.68 2khqA3 LYS 54 H 0.10 0.62 -0.16 -0.55 8.42 8.42 2khqA3 LYS 54 HA 0.04 -0.00 0.43 -0.75 4.32 4.03 2khqA3 LYS 54 HB2 0.14 0.08 0.25 -0.04 1.87 2.30 2khqA3 LYS 54 HB3 0.15 -0.00 -0.02 -0.04 1.79 1.88 2khqA3 LYS 54 HG2 0.08 -0.02 0.02 -0.04 1.46 1.49 2khqA3 LYS 54 HG3 0.06 -0.03 0.06 -0.04 1.46 1.51 2khqA3 LYS 54 HD2 0.05 -0.08 -0.02 -0.04 1.69 1.60 2khqA3 LYS 54 HD3 0.07 0.23 0.08 -0.04 1.68 2.02 2khqA3 LYS 54 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 2khqA3 LYS 54 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2khqA3 PHE 55 H 0.20 0.66 -0.23 -0.55 8.34 8.42 2khqA3 PHE 55 HA -0.36 0.01 0.43 -0.75 4.62 3.94 2khqA3 PHE 55 HB2 -0.10 0.03 0.11 -0.04 3.15 3.16 2khqA3 PHE 55 HB3 -0.01 0.16 0.23 -0.04 3.06 3.40 2khqA3 PHE 55 HD2 -0.46 0.04 -0.03 -0.04 7.28 6.79 2khqA3 PHE 55 HE2 0.04 0.01 -0.13 -0.04 7.38 7.26 2khqA3 PHE 55 HZ 0.04 -0.01 -0.11 -0.04 7.32 7.20 2khqA3 LEU 56 H -0.09 0.61 -0.18 -0.55 8.37 8.16 2khqA3 LEU 56 HA -0.38 -0.03 0.44 -0.75 4.35 3.63 2khqA3 LEU 56 HB2 -0.17 0.16 0.26 -0.04 1.64 1.86 2khqA3 LEU 56 HB3 -0.17 -0.06 0.11 -0.04 1.64 1.47 2khqA3 LEU 56 HG -0.59 0.29 0.09 -0.04 1.64 1.38 2khqA3 LEU 56 HD13 -0.38 -0.03 -0.04 -0.04 0.93 0.43 2khqA3 LEU 56 HD23 -0.30 -0.04 -0.02 -0.04 0.89 0.49 2khqA3 ASN 57 H -0.06 0.61 -0.10 -0.55 8.53 8.43 2khqA3 ASN 57 HA -0.00 -0.00 0.41 -0.75 4.76 4.41 2khqA3 ASN 57 HB2 -0.00 0.11 0.20 -0.04 2.88 3.15 2khqA3 ASN 57 HB3 -0.00 -0.03 0.04 -0.04 2.79 2.75 2khqA3 ASN 57 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 2khqA3 ASN 57 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.59 2khqA3 GLU 58 H -0.06 0.64 -0.08 -0.55 8.60 8.55 2khqA3 GLU 58 HA -0.03 0.03 0.42 -0.75 4.29 3.95 2khqA3 GLU 58 HB2 -0.10 0.12 0.12 -0.04 2.09 2.19 2khqA3 GLU 58 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.94 2khqA3 GLU 58 HG2 0.03 0.23 0.10 -0.04 2.34 2.66 2khqA3 GLU 58 HG3 0.10 -0.03 0.01 -0.04 2.34 2.37 2khqA3 TYR 59 H -0.15 0.41 -0.36 -0.55 8.29 7.64 2khqA3 TYR 59 HA -0.20 0.05 0.43 -0.75 4.56 4.08 2khqA3 TYR 59 HB2 -0.74 0.16 0.13 -0.04 3.06 2.57 2khqA3 TYR 59 HB3 -0.37 0.08 0.16 -0.04 2.98 2.82 2khqA3 TYR 59 HD2 -0.59 0.01 -0.15 -0.04 7.15 6.39 2khqA3 TYR 59 HE2 -0.45 -0.07 -0.29 -0.04 6.85 6.00 2khqA3 GLY 60 H 0.01 0.74 -0.04 -0.55 8.43 8.59 2khqA3 GLY 60 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 2khqA3 GLY 60 HA3 0.05 0.07 0.28 -0.51 4.01 3.90 2khqA3 LEU 61 H -0.04 0.33 -0.60 -0.55 8.37 7.52 2khqA3 LEU 61 HA -0.02 -0.01 0.76 -0.75 4.35 4.33 2khqA3 LEU 61 HB2 -0.04 0.18 0.13 -0.04 1.64 1.86 2khqA3 LEU 61 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 2khqA3 LEU 61 HG -0.01 0.35 0.06 -0.04 1.64 2.01 2khqA3 LEU 61 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2khqA3 LEU 61 HD23 -0.00 -0.04 0.02 -0.04 0.89 0.82 2khqA3 THR 62 H -0.12 0.31 -0.28 -0.55 8.28 7.64 2khqA3 THR 62 HA -0.16 0.17 0.89 -0.75 4.39 4.54 2khqA3 THR 62 HB -0.31 -0.07 0.17 -0.04 4.32 4.07 2khqA3 THR 62 HG23 -0.09 -0.02 -0.10 -0.04 1.22 0.98 2khqA3 HIS 63 H -0.10 0.17 -0.02 -0.55 8.41 7.92 2khqA3 HIS 63 HA -0.12 0.12 0.67 -0.75 4.63 4.54 2khqA3 HIS 63 HB2 -0.54 0.22 -0.02 -0.04 3.26 2.88 2khqA3 HIS 63 HB3 -0.14 -0.20 0.11 -0.04 3.20 2.93 2khqA3 HIS 63 HD2 -0.09 -0.11 0.10 -0.04 6.97 6.83 2khqA3 HIS 63 HE1 -0.11 -0.01 -0.02 -0.04 7.75 7.57 2khqA3 SER 64 H 0.14 0.10 0.16 -0.55 8.46 8.31 2khqA3 SER 64 HA 0.08 0.25 0.68 -0.75 4.49 4.74 2khqA3 SER 64 HB2 0.07 0.15 0.09 -0.04 3.95 4.22 2khqA3 SER 64 HB3 0.09 -0.10 0.10 -0.04 3.93 3.98 2khqA3 TYR 65 H 0.18 0.24 0.21 -0.55 8.29 8.36 2khqA3 TYR 65 HA 0.01 0.11 0.40 -0.75 4.56 4.33 2khqA3 TYR 65 HB2 -0.00 0.07 0.16 -0.04 3.06 3.24 2khqA3 TYR 65 HB3 0.00 0.00 0.16 -0.04 2.98 3.11 2khqA3 TYR 65 HD2 -0.03 -0.04 -0.07 -0.04 7.15 6.97 2khqA3 TYR 65 HE2 -0.07 0.07 -0.01 -0.04 6.85 6.80 2khqA3 GLU 66 H 0.10 0.12 -0.04 -0.55 8.60 8.24 2khqA3 GLU 66 HA -0.18 0.12 0.43 -0.75 4.29 3.92 2khqA3 GLU 66 HB2 0.06 -0.04 0.10 -0.04 2.09 2.16 2khqA3 GLU 66 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 2khqA3 GLU 66 HG2 0.09 -0.02 0.03 -0.04 2.34 2.40 2khqA3 GLU 66 HG3 0.06 0.06 0.03 -0.04 2.34 2.45 2khqA3 THR 67 H 0.03 0.03 -0.48 -0.55 8.28 7.31 2khqA3 THR 67 HA 0.07 0.10 0.39 -0.75 4.39 4.19 2khqA3 THR 67 HB 0.13 0.15 0.05 -0.04 4.32 4.62 2khqA3 THR 67 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 2khqA3 ILE 68 H 0.02 0.47 -0.13 -0.55 8.25 8.06 2khqA3 ILE 68 HA -0.22 0.08 0.40 -0.75 4.18 3.68 2khqA3 ILE 68 HB 0.20 0.07 -0.08 -0.04 1.89 2.04 2khqA3 ILE 68 HG12 -0.16 -0.04 -0.12 -0.04 1.49 1.13 2khqA3 ILE 68 HG13 -0.20 0.01 0.04 -0.04 1.21 1.02 2khqA3 ILE 68 HG23 -0.08 -0.00 -0.01 -0.04 0.93 0.80 2khqA3 ILE 68 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2khqA3 ARG 69 H -0.35 0.62 -0.14 -0.55 8.46 8.04 2khqA3 ARG 69 HA -0.29 0.04 0.44 -0.75 4.34 3.77 2khqA3 ARG 69 HB2 -0.96 0.04 0.08 -0.04 1.90 1.03 2khqA3 ARG 69 HB3 -0.43 0.02 0.08 -0.04 1.80 1.42 2khqA3 ARG 69 HG2 -0.22 -0.01 -0.13 -0.04 1.67 1.27 2khqA3 ARG 69 HG3 -0.24 -0.01 0.02 -0.04 1.67 1.39 2khqA3 ARG 69 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.09 2khqA3 ARG 69 HD3 -0.24 -0.01 -0.04 -0.04 3.22 2.90 2khqA3 LYS 70 H -0.27 0.50 -0.21 -0.55 8.42 7.88 2khqA3 LYS 70 HA -0.50 0.02 0.45 -0.75 4.32 3.54 2khqA3 LYS 70 HB2 -0.21 0.21 0.25 -0.04 1.87 2.07 2khqA3 LYS 70 HB3 -0.37 -0.02 -0.03 -0.04 1.79 1.33 2khqA3 LYS 70 HG2 -0.49 -0.04 0.02 -0.04 1.46 0.91 2khqA3 LYS 70 HG3 -0.34 -0.04 0.04 -0.04 1.46 1.09 2khqA3 LYS 70 HD2 -0.21 -0.06 0.00 -0.04 1.69 1.38 2khqA3 LYS 70 HD3 -0.17 0.26 0.10 -0.04 1.68 1.82 2khqA3 LYS 70 HE2 -0.13 -0.03 -0.02 -0.04 2.99 2.78 2khqA3 LYS 70 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.81 2khqA3 LEU 71 H -0.31 0.50 -0.23 -0.55 8.37 7.79 2khqA3 LEU 71 HA -0.09 0.00 0.34 -0.75 4.35 3.85 2khqA3 LEU 71 HB2 -0.45 0.05 0.12 -0.04 1.64 1.32 2khqA3 LEU 71 HB3 -0.44 0.15 0.21 -0.04 1.64 1.52 2khqA3 LEU 71 HG -0.07 -0.02 -0.31 -0.04 1.64 1.20 2khqA3 LEU 71 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 2khqA3 LEU 71 HD23 -1.08 0.01 -0.04 -0.04 0.89 -0.26 2khqA3 ASN 72 H -0.22 0.71 -0.07 -0.55 8.53 8.41 2khqA3 ASN 72 HA 0.12 -0.02 0.34 -0.75 4.76 4.44 2khqA3 ASN 72 HB2 -0.11 0.05 0.08 -0.04 2.88 2.86 2khqA3 ASN 72 HB3 -0.11 0.08 0.10 -0.04 2.79 2.82 2khqA3 ASN 72 HD21 -0.05 0.00 -0.10 -0.04 7.03 6.85 2khqA3 ASN 72 HD22 0.02 0.02 -0.11 -0.04 7.74 7.62 2khqA3 SER 73 H -0.23 0.56 -0.37 -0.55 8.46 7.88 2khqA3 SER 73 HA -0.01 -0.01 0.34 -0.75 4.49 4.05 2khqA3 SER 73 HB2 -0.17 0.06 0.11 -0.04 3.95 3.91 2khqA3 SER 73 HB3 -0.39 0.16 0.16 -0.04 3.93 3.82 2khqA3 TYR 74 H -0.24 0.50 -0.23 -0.55 8.29 7.76 2khqA3 TYR 74 HA 0.38 0.04 0.45 -0.75 4.56 4.68 2khqA3 TYR 74 HB2 0.31 0.10 0.16 -0.04 3.06 3.59 2khqA3 TYR 74 HB3 0.66 -0.06 0.02 -0.04 2.98 3.55 2khqA3 TYR 74 HD2 0.06 -0.03 -0.08 -0.04 7.15 7.05 2khqA3 TYR 74 HE2 -0.16 -0.04 -0.14 -0.04 6.85 6.46 2khqA3 ILE 75 H 0.30 0.58 -0.00 -0.55 8.25 8.58 2khqA3 ILE 75 HA 0.36 0.01 0.36 -0.75 4.18 4.15 2khqA3 ILE 75 HB 0.33 0.08 0.10 -0.04 1.89 2.36 2khqA3 ILE 75 HG12 0.23 -0.05 -0.01 -0.04 1.49 1.62 2khqA3 ILE 75 HG13 0.25 0.16 0.05 -0.04 1.21 1.64 2khqA3 ILE 75 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 2khqA3 ILE 75 HD13 0.43 -0.01 -0.08 -0.04 0.88 1.18 2khqA3 ARG 76 H 0.16 0.75 -0.10 -0.55 8.46 8.72 2khqA3 ARG 76 HA 0.11 -0.04 0.42 -0.75 4.34 4.08 2khqA3 ARG 76 HB2 0.09 0.03 0.09 -0.04 1.90 2.07 2khqA3 ARG 76 HB3 0.08 0.11 0.10 -0.04 1.80 2.04 2khqA3 ARG 76 HG2 0.06 -0.06 -0.20 -0.04 1.67 1.43 2khqA3 ARG 76 HG3 0.05 -0.04 0.00 -0.04 1.67 1.64 2khqA3 ARG 76 HD2 0.04 0.00 -0.05 -0.04 3.22 3.17 2khqA3 ARG 76 HD3 0.05 0.04 -0.06 -0.04 3.22 3.21 2khqA3 ASN 77 H 0.09 0.46 -0.35 -0.55 8.53 8.19 2khqA3 ASN 77 HA 0.06 -0.00 0.33 -0.75 4.76 4.40 2khqA3 ASN 77 HB2 0.22 0.18 0.17 -0.04 2.88 3.42 2khqA3 ASN 77 HB3 0.29 0.08 0.09 -0.04 2.79 3.21 2khqA3 ASN 77 HD21 0.15 0.00 -0.01 -0.04 7.03 7.13 2khqA3 ASN 77 HD22 0.15 0.01 0.01 -0.04 7.74 7.86 2khqA3 ALA 78 H -0.41 0.49 -0.25 -0.55 8.40 7.68 2khqA3 ALA 78 HA -1.67 0.05 0.44 -0.75 4.34 2.41 2khqA3 ALA 78 HB3 -0.72 0.04 0.09 -0.04 1.41 0.78 2khqA3 PHE 79 H -0.07 0.53 -0.12 -0.55 8.34 8.12 2khqA3 PHE 79 HA -0.02 0.03 0.53 -0.75 4.62 4.41 2khqA3 PHE 79 HB2 -0.12 0.13 0.15 -0.04 3.15 3.27 2khqA3 PHE 79 HB3 -0.10 -0.07 0.01 -0.04 3.06 2.86 2khqA3 PHE 79 HD2 -0.21 0.08 -0.02 -0.04 7.28 7.10 2khqA3 PHE 79 HE2 -0.71 -0.03 -0.03 -0.04 7.38 6.57 2khqA3 PHE 79 HZ -1.04 -0.05 0.08 -0.04 7.32 6.27 2khqA3 ASP 80 H 0.06 0.67 -0.08 -0.55 8.40 8.51 2khqA3 ASP 80 HA 0.09 0.01 0.45 -0.75 4.63 4.42 2khqA3 ASP 80 HB2 0.06 0.03 0.05 -0.04 2.71 2.80 2khqA3 ASP 80 HB3 0.05 0.04 0.11 -0.04 2.70 2.86 2khqA3 ASP 81 H 0.01 0.58 -0.27 -0.55 8.40 8.17 2khqA3 ASP 81 HA 0.12 0.08 0.54 -0.75 4.63 4.62 2khqA3 ASP 81 HB2 0.17 0.12 0.13 -0.04 2.71 3.08 2khqA3 ASP 81 HB3 0.07 0.06 0.09 -0.04 2.70 2.87 2khqA3 ALA 82 H 0.09 0.39 -0.23 -0.55 8.40 8.09 2khqA3 ALA 82 HA 0.20 0.07 0.43 -0.75 4.34 4.28 2khqA3 ALA 82 HB3 0.14 0.03 0.08 -0.04 1.41 1.62 2khqA3 ILE 83 H 0.13 0.82 -0.04 -0.55 8.25 8.61 2khqA3 ILE 83 HA 0.08 0.10 0.47 -0.75 4.18 4.07 2khqA3 ILE 83 HB 0.08 -0.01 0.04 -0.04 1.89 1.96 2khqA3 ILE 83 HG12 0.05 -0.00 -0.01 -0.04 1.49 1.48 2khqA3 ILE 83 HG13 0.03 0.16 0.05 -0.04 1.21 1.41 2khqA3 ILE 83 HG23 0.10 0.00 -0.03 -0.04 0.93 0.96 2khqA3 ILE 83 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.78 2khqA3 HIS 84 H 0.20 0.26 -0.60 -0.55 8.41 7.72 2khqA3 HIS 84 HA 0.05 -0.01 0.36 -0.75 4.63 4.28 2khqA3 HIS 84 HB2 0.06 0.21 0.23 -0.04 3.26 3.73 2khqA3 HIS 84 HB3 0.07 0.24 0.13 -0.04 3.20 3.60 2khqA3 HIS 84 HD2 0.04 -0.03 0.07 -0.04 6.97 7.00 2khqA3 HIS 84 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.71 2khqA3 GLU 85 H 0.12 0.25 -0.54 -0.55 8.60 7.88 2khqA3 GLU 85 HA -0.06 0.19 0.92 -0.75 4.29 4.59 2khqA3 GLU 85 HB2 0.09 0.01 0.06 -0.04 2.09 2.22 2khqA3 GLU 85 HB3 0.04 -0.04 0.11 -0.04 1.99 2.06 2khqA3 GLU 85 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.25 2khqA3 GLU 85 HG3 0.11 0.04 -0.21 -0.04 2.34 2.24 2khqA3 GLY 86 H 0.07 0.15 -0.07 -0.55 8.43 8.03 2khqA3 GLY 86 HA2 0.03 0.08 0.31 -0.51 4.01 3.92 2khqA3 GLY 86 HA3 0.03 0.11 0.56 -0.51 4.01 4.19 2khqA3 TYR 87 H 0.17 0.60 0.06 -0.55 8.29 8.57 2khqA3 TYR 87 HA -0.01 0.13 0.43 -0.75 4.56 4.36 2khqA3 TYR 87 HB2 0.03 0.05 0.06 -0.04 3.06 3.16 2khqA3 TYR 87 HB3 -0.02 -0.12 0.05 -0.04 2.98 2.84 2khqA3 TYR 87 HD2 -0.18 -0.00 -0.04 -0.04 7.15 6.88 2khqA3 TYR 87 HE2 -0.23 -0.03 -0.02 -0.04 6.85 6.53 2khqA3 VAL 88 H 0.06 0.18 -0.38 -0.55 8.24 7.55 2khqA3 VAL 88 HA -0.13 0.16 0.63 -0.75 4.13 4.04 2khqA3 VAL 88 HB -0.02 -0.00 -0.18 -0.04 2.12 1.88 2khqA3 VAL 88 HG13 0.13 -0.03 -0.23 -0.04 0.97 0.80 2khqA3 VAL 88 HG23 -0.04 -0.04 0.00 -0.04 0.95 0.83 2khqA3 ILE 89 H -0.07 0.12 0.09 -0.55 8.25 7.84 2khqA3 ILE 89 HA -0.03 0.20 0.55 -0.75 4.18 4.15 2khqA3 ILE 89 HB -0.05 0.05 0.04 -0.04 1.89 1.88 2khqA3 ILE 89 HG12 -0.04 -0.01 -0.00 -0.04 1.49 1.39 2khqA3 ILE 89 HG13 -0.04 -0.01 -0.05 -0.04 1.21 1.06 2khqA3 ILE 89 HG23 -0.06 -0.00 0.01 -0.04 0.93 0.83 2khqA3 ILE 89 HD13 -0.03 0.02 0.05 -0.04 0.88 0.88 2khqA3 LYS 90 H -0.07 0.08 0.02 -0.55 8.42 7.89 2khqA3 LYS 90 HA -0.07 0.18 0.83 -0.75 4.32 4.50 2khqA3 LYS 90 HB2 -0.10 -0.02 0.02 -0.04 1.87 1.73 2khqA3 LYS 90 HB3 -0.12 0.03 -0.06 -0.04 1.79 1.60 2khqA3 LYS 90 HG2 -0.08 0.09 -0.01 -0.04 1.46 1.42 2khqA3 LYS 90 HG3 -0.07 -0.06 -0.36 -0.04 1.46 0.92 2khqA3 LYS 90 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.50 2khqA3 LYS 90 HD3 -0.12 -0.01 -0.03 -0.04 1.68 1.48 2khqA3 LYS 90 HE2 -0.09 -0.02 -0.02 -0.04 2.99 2.82 2khqA3 LYS 90 HE3 -0.09 0.03 -0.02 -0.04 2.99 2.87 2khqA3 ASN 91 H -0.10 0.18 0.09 -0.55 8.53 8.15 2khqA3 ASN 91 HA -0.40 0.21 0.67 -0.75 4.76 4.49 2khqA3 ASN 91 HB2 -0.08 0.02 0.11 -0.04 2.88 2.89 2khqA3 ASN 91 HB3 -0.21 -0.09 0.00 -0.04 2.79 2.45 2khqA3 ASN 91 HD21 0.03 -0.02 -0.11 -0.04 7.03 6.89 2khqA3 ASN 91 HD22 0.08 0.10 -0.44 -0.04 7.74 7.44 2khqA3 PRO 92 HA -0.23 0.10 0.47 -0.51 4.44 4.27 2khqA3 PRO 92 HB2 -0.70 -0.04 -0.05 -0.04 2.28 1.45 2khqA3 PRO 92 HB3 -0.35 0.21 -0.01 -0.04 2.02 1.84 2khqA3 PRO 92 HG2 -1.09 0.02 0.12 -0.04 2.03 1.04 2khqA3 PRO 92 HG3 -0.51 0.16 0.12 -0.04 2.03 1.75 2khqA3 PRO 92 HD2 -2.13 0.04 0.17 -0.04 3.68 1.72 2khqA3 PRO 92 HD3 -0.89 0.28 0.37 -0.04 3.65 3.37 2khqA3 THR 93 H -0.37 0.04 -0.78 -0.55 8.28 6.62 2khqA3 THR 93 HA -0.05 0.13 0.50 -0.75 4.39 4.21 2khqA3 THR 93 HB 0.03 0.02 0.08 -0.04 4.32 4.41 2khqA3 THR 93 HG23 -0.19 -0.01 -0.08 -0.04 1.22 0.90 2khqA3 TYR 94 H 0.04 0.10 -0.59 -0.55 8.29 7.29 2khqA3 TYR 94 HA -0.01 0.06 0.55 -0.75 4.56 4.41 2khqA3 TYR 94 HB2 -0.06 0.08 0.10 -0.04 3.06 3.14 2khqA3 TYR 94 HB3 -0.05 -0.01 0.05 -0.04 2.98 2.93 2khqA3 TYR 94 HD2 -0.02 -0.01 -0.10 -0.04 7.15 6.98 2khqA3 TYR 94 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 2khqA3 LYS 95 H -0.63 0.17 0.16 -0.55 8.42 7.56 2khqA3 LYS 95 HA -0.32 0.02 0.29 -0.75 4.32 3.56 2khqA3 LYS 95 HB2 -0.00 -0.08 -0.36 -0.04 1.87 1.39 2khqA3 LYS 95 HB3 0.03 0.13 0.03 -0.04 1.79 1.95 2khqA3 LYS 95 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.41 2khqA3 LYS 95 HG3 -0.03 0.01 0.11 -0.04 1.46 1.51 2khqA3 LYS 95 HD2 -0.22 0.01 0.05 -0.04 1.69 1.49 2khqA3 LYS 95 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2khqA3 LYS 95 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2khqA3 LYS 95 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2khqA3 ALA 96 H -0.03 0.11 -0.74 -0.55 8.40 7.19 2khqA3 ALA 96 HA -0.00 0.04 0.43 -0.75 4.34 4.05 2khqA3 ALA 96 HB3 0.09 0.03 -0.07 -0.04 1.41 1.42 2khqA3 GLU 97 H -0.03 0.21 0.21 -0.55 8.60 8.45 2khqA3 GLU 97 HA -0.03 0.16 0.72 -0.75 4.29 4.38 2khqA3 GLU 97 HB2 0.14 0.00 -0.02 -0.04 2.09 2.17 2khqA3 GLU 97 HB3 0.09 -0.04 -0.07 -0.04 1.99 1.94 2khqA3 GLU 97 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 2khqA3 GLU 97 HG3 0.02 0.11 -0.52 -0.04 2.34 1.91 2khqA3 LEU 98 H -0.14 0.21 0.03 -0.55 8.37 7.93 2khqA3 LEU 98 HA -0.04 0.19 0.86 -0.75 4.35 4.61 2khqA3 LEU 98 HB2 0.07 0.02 0.16 -0.04 1.64 1.84 2khqA3 LEU 98 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.54 2khqA3 LEU 98 HG -0.06 -0.02 -0.24 -0.04 1.64 1.28 2khqA3 LEU 98 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.69 2khqA3 LEU 98 HD23 -0.13 0.03 -0.21 -0.04 0.89 0.55 2khqA3 HIS 99 H 0.09 0.29 -0.10 -0.55 8.41 8.14 2khqA3 HIS 99 HA 0.05 0.19 0.91 -0.75 4.63 5.02 2khqA3 HIS 99 HB2 0.00 0.03 0.09 -0.04 3.26 3.35 2khqA3 HIS 99 HB3 0.01 0.03 -0.02 -0.04 3.20 3.18 2khqA3 HIS 99 HD2 -0.01 -0.01 -0.24 -0.04 6.97 6.66 2khqA3 HIS 99 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.65 2khqA3 ALA 100 H 0.14 0.19 -0.06 -0.55 8.40 8.12 2khqA3 ALA 100 HA 0.08 0.34 0.88 -0.75 4.34 4.88 2khqA3 ALA 100 HB3 0.13 0.01 0.12 -0.04 1.41 1.63 2khqA3 SER 101 H 0.06 0.47 0.07 -0.55 8.46 8.52 2khqA3 SER 101 HA 0.06 0.03 0.26 -0.75 4.49 4.09 2khqA3 SER 101 HB2 0.03 0.02 0.07 -0.04 3.95 4.04 2khqA3 SER 101 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 2khqA3 VAL 102 H 0.03 0.15 -0.59 -0.55 8.24 7.28 2khqA3 VAL 102 HA 0.00 0.13 0.53 -0.75 4.13 4.04 2khqA3 VAL 102 HB 0.02 -0.09 -0.01 -0.04 2.12 2.00 2khqA3 VAL 102 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2khqA3 VAL 102 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.90 2khqA3 LEU 103 H 0.04 0.32 -0.06 -0.55 8.37 8.13 2khqA3 LEU 103 HA 0.04 0.25 0.84 -0.75 4.35 4.73 2khqA3 LEU 103 HB2 0.04 0.00 0.17 -0.04 1.64 1.80 2khqA3 LEU 103 HB3 0.04 -0.00 -0.01 -0.04 1.64 1.63 2khqA3 LEU 103 HG 0.06 0.02 0.13 -0.04 1.64 1.81 2khqA3 LEU 103 HD13 0.01 0.02 -0.14 -0.04 0.93 0.77 2khqA3 LEU 103 HD23 0.08 -0.08 0.10 -0.04 0.89 0.95 2khqA3 GLU 104 H 0.06 0.12 -0.21 -0.55 8.60 8.02 2khqA3 GLU 104 HA 0.05 0.04 0.60 -0.75 4.29 4.22 2khqA3 GLU 104 HB2 0.07 -0.03 -0.15 -0.04 2.09 1.94 2khqA3 GLU 104 HB3 0.07 0.00 0.09 -0.04 1.99 2.11 2khqA3 GLU 104 HG2 0.07 0.02 -0.13 -0.04 2.34 2.26 2khqA3 GLU 104 HG3 0.06 -0.01 -0.07 -0.04 2.34 2.28 2khqA3 HIS 105 H 0.11 0.38 0.15 -0.55 8.41 8.51 2khqA3 HIS 105 HA 0.06 0.04 0.48 -0.75 4.63 4.46 2khqA3 HIS 105 HB2 0.03 0.16 -0.22 -0.04 3.26 3.19 2khqA3 HIS 105 HB3 0.04 0.01 -0.11 -0.04 3.20 3.09 2khqA3 HIS 105 HD2 0.03 0.03 0.01 -0.04 6.97 6.99 2khqA3 HIS 105 HE1 -0.04 -0.03 -0.12 -0.04 7.75 7.53 2khqA3 HIS 106 H -0.17 0.21 0.07 -0.55 8.41 7.98 2khqA3 HIS 106 HA -0.07 0.19 1.01 -0.75 4.63 5.01 2khqA3 HIS 106 HB2 -0.05 -0.00 -0.07 -0.04 3.26 3.10 2khqA3 HIS 106 HB3 -0.07 0.01 0.12 -0.04 3.20 3.21 2khqA3 HIS 106 HD2 -0.01 0.05 0.01 -0.04 6.97 6.98 2khqA3 HIS 106 HE1 -0.16 0.00 -0.05 -0.04 7.75 7.49 2khqA3 HIS 107 H -0.02 0.28 0.08 -0.55 8.41 8.21 2khqA3 HIS 107 HA -0.20 0.14 0.70 -0.75 4.63 4.51 2khqA3 HIS 107 HB2 -0.15 0.03 -0.12 -0.04 3.26 2.99 2khqA3 HIS 107 HB3 -0.01 -0.01 0.07 -0.04 3.20 3.21 2khqA3 HIS 107 HD2 -0.05 0.02 0.04 -0.04 6.97 6.94 2khqA3 HIS 107 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.57 2khqA3 HIS 108 H -0.36 0.22 0.07 -0.55 8.41 7.79 2khqA3 HIS 108 HA -0.12 0.17 0.94 -0.75 4.63 4.87 2khqA3 HIS 108 HB2 -0.09 -0.04 0.03 -0.04 3.26 3.12 2khqA3 HIS 108 HB3 -0.31 0.03 -0.05 -0.04 3.20 2.83 2khqA3 HIS 108 HD2 -0.34 0.00 0.05 -0.04 6.97 6.63 2khqA3 HIS 108 HE1 -0.11 0.02 -0.06 -0.04 7.75 7.56 2khqA3 HIS 109 H 0.09 0.17 0.18 -0.55 8.41 8.31 2khqA3 HIS 109 HA -0.21 0.18 0.73 -0.75 4.63 4.58 2khqA3 HIS 109 HB2 0.02 0.03 0.07 -0.04 3.26 3.34 2khqA3 HIS 109 HB3 0.05 -0.02 0.09 -0.04 3.20 3.29 2khqA3 HIS 109 HD2 0.09 -0.00 -0.04 -0.04 6.97 6.97 2khqA3 HIS 109 HE1 0.02 -0.00 0.02 -0.04 7.75 7.75 2khqA3 HIS 110 H 0.11 0.04 -0.02 -0.55 8.41 7.99 2khqA3 HIS 110 HA -0.07 0.23 0.28 -0.75 4.63 4.32 2khqA3 HIS 110 HB2 -0.07 -0.05 -0.08 -0.04 3.26 3.03 2khqA3 HIS 110 HB3 -0.03 0.01 0.05 -0.04 3.20 3.19 2khqA3 HIS 110 HD2 -0.65 -0.04 -0.18 -0.04 6.97 6.05 2khqA3 HIS 110 HE1 -0.08 -0.02 0.02 -0.04 7.75 7.63