============================================================================= 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 2.080 3.597 2.815 -99.200 -91.000 TYR 7 0.840 -1.927 4.008 8.731 -99.200 -91.000 PHE 8 1.000 -0.674 -2.052 2.826 -99.200 -91.000 TYR 9 0.840 1.522 -7.143 9.289 -99.200 -91.000 TRP 11 1.040 -6.190 0.195 6.606 -99.200 -91.000 TRP6 11 1.020 -6.367 -0.845 4.498 -99.200 -91.000 TYR 12 0.840 -3.367 -8.266 5.629 -99.200 -91.000 HIS 19 0.900 -13.854 -9.359 8.343 -99.200 -91.000 HIS 27 0.900 -4.225 -10.189 -4.712 -99.200 -91.000 TYR 28 0.840 -5.088 -6.323 1.884 -99.200 -91.000 TYR 32 0.840 4.595 -5.378 5.867 -99.200 -91.000 HIS 34 0.900 6.655 -5.918 -4.581 -99.200 -91.000 HIS 38 0.900 10.203 0.735 -4.591 -99.200 -91.000 PHE 39 1.000 7.085 4.219 -0.490 -99.200 -91.000 HIS 41 0.900 14.701 2.278 8.839 -99.200 -91.000 TYR 52 0.840 1.497 5.824 -4.203 -99.200 -91.000 PHE 55 1.000 5.148 0.793 -3.915 -99.200 -91.000 TYR 59 0.840 2.981 -3.971 -7.406 -99.200 -91.000 HIS 63 0.900 4.187 -7.092 -9.495 -99.200 -91.000 TYR 65 0.840 -5.704 -1.089 -14.554 -99.200 -91.000 TYR 74 0.840 -5.451 -4.149 -1.665 -99.200 -91.000 PHE 79 1.000 -1.464 7.434 2.829 -99.200 -91.000 HIS 84 0.900 -12.373 8.172 7.104 -99.200 -91.000 TYR 87 0.840 -0.911 9.227 11.495 -99.200 -91.000 TYR 94 0.840 0.335 16.298 -7.651 -99.200 -91.000 HIS 99 0.900 0.814 3.707 -19.525 -99.200 -91.000 HIS 105 0.900 0.768 -6.323 -26.063 -99.200 -91.000 HIS 106 0.900 7.355 -0.559 -31.227 -99.200 -91.000 HIS 107 0.900 1.259 -5.264 -32.852 -99.200 -91.000 HIS 108 0.900 8.990 -5.757 -36.436 -99.200 -91.000 HIS 109 0.900 7.554 1.434 -38.828 -99.200 -91.000 HIS 110 0.900 9.845 -0.439 -44.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khqA4 MET 1 HA 0.37 -0.11 0.23 -0.75 4.52 4.26 2khqA4 MET 1 HB2 0.07 0.04 0.06 -0.04 2.15 2.28 2khqA4 MET 1 HB3 0.07 -0.00 0.12 -0.04 2.03 2.18 2khqA4 MET 1 HG2 0.08 -0.03 -0.19 -0.04 2.63 2.45 2khqA4 MET 1 HG3 0.12 -0.04 -0.01 -0.04 2.56 2.59 2khqA4 MET 1 HE3 0.03 0.02 0.01 -0.04 2.10 2.11 2khqA4 ILE 2 H 0.24 0.07 0.11 -0.55 8.25 8.12 2khqA4 ILE 2 HA 0.11 0.22 0.77 -0.75 4.18 4.53 2khqA4 ILE 2 HB 0.20 0.09 0.01 -0.04 1.89 2.15 2khqA4 ILE 2 HG12 0.14 -0.02 0.12 -0.04 1.49 1.68 2khqA4 ILE 2 HG13 0.12 0.05 0.09 -0.04 1.21 1.43 2khqA4 ILE 2 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 2khqA4 ILE 2 HD13 0.18 0.00 -0.08 -0.04 0.88 0.94 2khqA4 THR 3 H 0.11 0.15 0.14 -0.55 8.28 8.13 2khqA4 THR 3 HA 0.10 0.13 0.66 -0.75 4.39 4.53 2khqA4 THR 3 HB 0.15 0.01 0.05 -0.04 4.32 4.49 2khqA4 THR 3 HG23 0.11 0.04 -0.21 -0.04 1.22 1.12 2khqA4 PHE 4 H 0.19 0.88 0.26 -0.55 8.34 9.11 2khqA4 PHE 4 HA -0.06 0.05 0.31 -0.75 4.62 4.18 2khqA4 PHE 4 HB2 -0.15 0.02 -0.17 -0.04 3.15 2.81 2khqA4 PHE 4 HB3 -0.11 0.07 0.01 -0.04 3.06 2.99 2khqA4 PHE 4 HD2 -0.29 -0.01 -0.01 -0.04 7.28 6.92 2khqA4 PHE 4 HE2 -0.36 0.02 -0.03 -0.04 7.38 6.98 2khqA4 PHE 4 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.22 2khqA4 ALA 5 H 0.16 0.21 -0.09 -0.55 8.40 8.13 2khqA4 ALA 5 HA 0.04 0.10 0.35 -0.75 4.34 4.08 2khqA4 ALA 5 HB3 0.13 0.05 0.03 -0.04 1.41 1.58 2khqA4 ASP 6 H 0.18 0.07 -0.25 -0.55 8.40 7.86 2khqA4 ASP 6 HA 0.22 0.10 0.37 -0.75 4.63 4.57 2khqA4 ASP 6 HB2 0.15 0.01 0.08 -0.04 2.71 2.91 2khqA4 ASP 6 HB3 0.15 0.01 0.08 -0.04 2.70 2.90 2khqA4 TYR 7 H 0.21 0.48 -0.19 -0.55 8.29 8.24 2khqA4 TYR 7 HA 0.03 0.05 0.41 -0.75 4.56 4.29 2khqA4 TYR 7 HB2 -0.05 0.00 0.03 -0.04 3.06 3.00 2khqA4 TYR 7 HB3 -0.05 0.05 0.11 -0.04 2.98 3.05 2khqA4 TYR 7 HD2 -0.15 0.01 -0.11 -0.04 7.15 6.86 2khqA4 TYR 7 HE2 -0.27 0.03 -0.08 -0.04 6.85 6.48 2khqA4 PHE 8 H 0.13 0.59 -0.20 -0.55 8.34 8.31 2khqA4 PHE 8 HA -0.10 0.02 0.37 -0.75 4.62 4.15 2khqA4 PHE 8 HB2 -0.64 0.05 0.11 -0.04 3.15 2.62 2khqA4 PHE 8 HB3 -0.08 0.11 0.16 -0.04 3.06 3.21 2khqA4 PHE 8 HD2 0.00 0.02 -0.10 -0.04 7.28 7.16 2khqA4 PHE 8 HE2 0.19 0.03 -0.09 -0.04 7.38 7.48 2khqA4 PHE 8 HZ 0.23 -0.01 -0.02 -0.04 7.32 7.47 2khqA4 TYR 9 H 0.24 0.48 -0.19 -0.55 8.29 8.27 2khqA4 TYR 9 HA -0.13 0.02 0.42 -0.75 4.56 4.11 2khqA4 TYR 9 HB2 -0.97 0.03 0.11 -0.04 3.06 2.20 2khqA4 TYR 9 HB3 -0.20 0.07 0.14 -0.04 2.98 2.95 2khqA4 TYR 9 HD2 -0.34 0.01 -0.07 -0.04 7.15 6.71 2khqA4 TYR 9 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.75 2khqA4 GLN 10 H 0.03 0.61 -0.09 -0.55 8.47 8.47 2khqA4 GLN 10 HA -0.19 0.01 0.42 -0.75 4.36 3.85 2khqA4 GLN 10 HB2 0.00 0.02 0.12 -0.04 2.15 2.25 2khqA4 GLN 10 HB3 -0.11 0.09 0.16 -0.04 2.02 2.12 2khqA4 GLN 10 HG2 -0.12 0.01 -0.20 -0.04 2.40 2.05 2khqA4 GLN 10 HG3 -0.07 -0.03 0.02 -0.04 2.39 2.28 2khqA4 GLN 10 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2khqA4 GLN 10 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 2khqA4 TRP 11 H -0.13 0.62 -0.18 -0.55 7.97 7.74 2khqA4 TRP 11 HA -0.34 0.02 0.36 -0.75 4.62 3.91 2khqA4 TRP 11 HB2 -0.65 0.05 0.12 -0.04 3.23 2.71 2khqA4 TRP 11 HB3 -0.46 0.14 0.20 -0.04 3.23 3.06 2khqA4 TRP 11 HD1 -0.22 0.01 0.04 -0.04 7.22 7.00 2khqA4 TRP 11 HE1 -0.03 0.03 -0.04 -0.04 10.20 10.12 2khqA4 TRP 11 HE3 -0.57 0.09 -0.04 -0.04 7.59 7.03 2khqA4 TRP 11 HZ2 0.06 -0.00 -0.16 -0.04 7.44 7.30 2khqA4 TRP 11 HZ3 0.16 -0.06 -0.02 -0.04 7.13 7.17 2khqA4 TRP 11 HH2 0.22 -0.04 0.00 -0.04 7.19 7.33 2khqA4 TYR 12 H -0.15 0.56 -0.17 -0.55 8.29 7.97 2khqA4 TYR 12 HA -0.90 -0.00 0.46 -0.75 4.56 3.36 2khqA4 TYR 12 HB2 -0.58 -0.03 0.11 -0.04 3.06 2.52 2khqA4 TYR 12 HB3 -0.52 0.15 0.24 -0.04 2.98 2.81 2khqA4 TYR 12 HD2 -0.93 0.00 0.01 -0.04 7.15 6.19 2khqA4 TYR 12 HE2 -0.26 0.01 -0.11 -0.04 6.85 6.45 2khqA4 GLU 13 H -0.63 0.75 -0.01 -0.55 8.60 8.16 2khqA4 GLU 13 HA -1.01 -0.03 0.25 -0.75 4.29 2.75 2khqA4 GLU 13 HB2 -1.04 0.01 0.12 -0.04 2.09 1.14 2khqA4 GLU 13 HB3 -0.51 0.07 0.11 -0.04 1.99 1.62 2khqA4 GLU 13 HG2 -0.33 0.02 -0.03 -0.04 2.34 1.96 2khqA4 GLU 13 HG3 -0.44 -0.05 0.08 -0.04 2.34 1.90 2khqA4 VAL 14 H -0.45 0.40 -0.41 -0.55 8.24 7.22 2khqA4 VAL 14 HA -0.27 0.12 0.72 -0.75 4.13 3.95 2khqA4 VAL 14 HB -0.27 0.08 0.07 -0.04 2.12 1.96 2khqA4 VAL 14 HG13 -0.15 -0.02 0.02 -0.04 0.97 0.78 2khqA4 VAL 14 HG23 -0.19 0.02 -0.00 -0.04 0.95 0.74 2khqA4 ASN 15 H -0.54 0.24 -0.11 -0.55 8.53 7.57 2khqA4 ASN 15 HA -0.27 0.19 0.71 -0.75 4.76 4.64 2khqA4 ASN 15 HB2 -0.96 0.18 0.17 -0.04 2.88 2.24 2khqA4 ASN 15 HB3 -0.56 -0.07 0.02 -0.04 2.79 2.14 2khqA4 ASN 15 HD21 -0.68 0.57 0.20 -0.04 7.03 7.07 2khqA4 ASN 15 HD22 -0.31 -0.07 -0.01 -0.04 7.74 7.30 2khqA4 LYS 16 H -0.56 0.58 0.26 -0.55 8.42 8.14 2khqA4 LYS 16 HA -0.15 0.20 0.92 -0.75 4.32 4.54 2khqA4 LYS 16 HB2 -0.53 0.08 0.13 -0.04 1.87 1.51 2khqA4 LYS 16 HB3 -0.25 -0.09 0.04 -0.04 1.79 1.45 2khqA4 LYS 16 HG2 -0.41 -0.05 -0.01 -0.04 1.46 0.95 2khqA4 LYS 16 HG3 -0.21 0.02 -0.01 -0.04 1.46 1.22 2khqA4 LYS 16 HD2 -0.60 -0.05 -0.49 -0.04 1.69 0.51 2khqA4 LYS 16 HD3 -0.98 0.01 -0.03 -0.04 1.68 0.64 2khqA4 LYS 16 HE2 -0.91 0.03 -0.08 -0.04 2.99 1.98 2khqA4 LYS 16 HE3 -0.14 -0.05 -0.05 -0.04 2.99 2.71 2khqA4 LEU 17 H -0.48 0.17 -0.06 -0.55 8.37 7.46 2khqA4 LEU 17 HA -0.40 -0.03 0.22 -0.75 4.35 3.39 2khqA4 LEU 17 HB2 -0.57 0.03 0.18 -0.04 1.64 1.25 2khqA4 LEU 17 HB3 -0.33 0.10 0.11 -0.04 1.64 1.47 2khqA4 LEU 17 HG -0.22 -0.03 -0.15 -0.04 1.64 1.20 2khqA4 LEU 17 HD13 -0.33 -0.03 0.02 -0.04 0.93 0.54 2khqA4 LEU 17 HD23 -0.23 0.00 0.04 -0.04 0.89 0.66 2khqA4 PRO 18 HA -0.22 0.09 0.36 -0.51 4.44 4.16 2khqA4 PRO 18 HB2 -0.41 0.01 0.11 -0.04 2.28 1.95 2khqA4 PRO 18 HB3 -0.25 -0.01 0.05 -0.04 2.02 1.77 2khqA4 PRO 18 HG2 -0.82 0.06 -0.16 -0.04 2.03 1.07 2khqA4 PRO 18 HG3 -0.29 0.05 -0.02 -0.04 2.03 1.73 2khqA4 PRO 18 HD2 -0.23 0.08 -0.47 -0.04 3.68 3.01 2khqA4 PRO 18 HD3 -0.29 0.15 -0.01 -0.04 3.65 3.46 2khqA4 HIS 19 H -0.14 0.32 -0.76 -0.55 8.41 7.29 2khqA4 HIS 19 HA -0.06 0.17 0.94 -0.75 4.63 4.93 2khqA4 HIS 19 HB2 -0.11 0.02 0.08 -0.04 3.26 3.21 2khqA4 HIS 19 HB3 -0.06 -0.07 -0.01 -0.04 3.20 3.01 2khqA4 HIS 19 HD2 -0.19 0.15 -0.24 -0.04 6.97 6.64 2khqA4 HIS 19 HE1 -0.07 -0.04 -0.05 -0.04 7.75 7.54 2khqA4 VAL 20 H 0.01 0.57 0.19 -0.55 8.24 8.46 2khqA4 VAL 20 HA 0.05 0.02 0.46 -0.75 4.13 3.91 2khqA4 VAL 20 HB 0.10 -0.16 0.09 -0.04 2.12 2.11 2khqA4 VAL 20 HG13 0.05 0.01 0.06 -0.04 0.97 1.05 2khqA4 VAL 20 HG23 0.07 0.12 -0.12 -0.04 0.95 0.98 2khqA4 SER 21 H 0.06 0.05 0.20 -0.55 8.46 8.22 2khqA4 SER 21 HA 0.03 0.25 0.51 -0.75 4.49 4.54 2khqA4 SER 21 HB2 0.06 -0.12 0.14 -0.04 3.95 3.98 2khqA4 SER 21 HB3 0.05 -0.05 0.20 -0.04 3.93 4.09 2khqA4 GLU 22 H 0.05 0.23 0.19 -0.55 8.60 8.52 2khqA4 GLU 22 HA 0.08 0.15 0.40 -0.75 4.29 4.17 2khqA4 GLU 22 HB2 0.05 -0.01 0.15 -0.04 2.09 2.24 2khqA4 GLU 22 HB3 0.06 0.04 0.04 -0.04 1.99 2.08 2khqA4 GLU 22 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 2khqA4 GLU 22 HG3 0.05 0.03 0.06 -0.04 2.34 2.43 2khqA4 SER 23 H 0.08 0.08 -0.20 -0.55 8.46 7.87 2khqA4 SER 23 HA 0.12 0.14 0.52 -0.75 4.49 4.51 2khqA4 SER 23 HB2 0.15 0.06 -0.01 -0.04 3.95 4.11 2khqA4 SER 23 HB3 0.09 0.06 0.09 -0.04 3.93 4.13 2khqA4 THR 24 H 0.13 0.13 -0.30 -0.55 8.28 7.69 2khqA4 THR 24 HA 0.19 0.06 0.45 -0.75 4.39 4.33 2khqA4 THR 24 HB 0.15 0.17 0.00 -0.04 4.32 4.60 2khqA4 THR 24 HG23 0.20 0.01 0.01 -0.04 1.22 1.40 2khqA4 LYS 25 H 0.16 0.42 -0.21 -0.55 8.42 8.23 2khqA4 LYS 25 HA 0.24 0.05 0.41 -0.75 4.32 4.26 2khqA4 LYS 25 HB2 0.13 0.14 0.13 -0.04 1.87 2.23 2khqA4 LYS 25 HB3 0.18 -0.01 0.01 -0.04 1.79 1.93 2khqA4 LYS 25 HG2 0.11 0.26 -0.12 -0.04 1.46 1.67 2khqA4 LYS 25 HG3 0.08 -0.04 -0.04 -0.04 1.46 1.42 2khqA4 LYS 25 HD2 0.20 -0.08 -0.03 -0.04 1.69 1.75 2khqA4 LYS 25 HD3 0.14 -0.01 -0.12 -0.04 1.68 1.64 2khqA4 LYS 25 HE2 0.00 -0.10 -0.02 -0.04 2.99 2.83 2khqA4 LYS 25 HE3 -0.07 0.17 0.08 -0.04 2.99 3.13 2khqA4 ARG 26 H 0.14 0.46 -0.31 -0.55 8.46 8.21 2khqA4 ARG 26 HA 0.10 0.02 0.35 -0.75 4.34 4.05 2khqA4 ARG 26 HB2 0.08 0.04 0.14 -0.04 1.90 2.12 2khqA4 ARG 26 HB3 0.09 0.22 0.16 -0.04 1.80 2.23 2khqA4 ARG 26 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 2khqA4 ARG 26 HG3 -0.01 -0.04 -0.18 -0.04 1.67 1.41 2khqA4 ARG 26 HD2 0.04 0.00 0.00 -0.04 3.22 3.22 2khqA4 ARG 26 HD3 0.06 -0.03 0.05 -0.04 3.22 3.27 2khqA4 HIS 27 H 0.26 0.32 -0.29 -0.55 8.41 8.16 2khqA4 HIS 27 HA 0.09 0.02 0.41 -0.75 4.63 4.39 2khqA4 HIS 27 HB2 0.01 0.17 0.21 -0.04 3.26 3.62 2khqA4 HIS 27 HB3 0.04 -0.03 -0.02 -0.04 3.20 3.15 2khqA4 HIS 27 HD2 0.10 -0.01 0.01 -0.04 6.97 7.03 2khqA4 HIS 27 HE1 0.07 -0.02 -0.05 -0.04 7.75 7.70 2khqA4 TYR 28 H 0.12 0.57 -0.09 -0.55 8.29 8.33 2khqA4 TYR 28 HA 0.03 0.00 0.37 -0.75 4.56 4.21 2khqA4 TYR 28 HB2 -0.89 0.13 0.15 -0.04 3.06 2.40 2khqA4 TYR 28 HB3 -1.22 -0.03 -0.01 -0.04 2.98 1.69 2khqA4 TYR 28 HD2 -0.33 0.13 0.00 -0.04 7.15 6.91 2khqA4 TYR 28 HE2 -0.09 -0.01 -0.01 -0.04 6.85 6.69 2khqA4 GLU 29 H 0.09 0.68 -0.11 -0.55 8.60 8.71 2khqA4 GLU 29 HA 0.30 0.00 0.48 -0.75 4.29 4.32 2khqA4 GLU 29 HB2 0.14 0.10 0.13 -0.04 2.09 2.42 2khqA4 GLU 29 HB3 0.16 -0.03 -0.02 -0.04 1.99 2.06 2khqA4 GLU 29 HG2 0.27 -0.05 0.02 -0.04 2.34 2.54 2khqA4 GLU 29 HG3 0.19 0.13 0.01 -0.04 2.34 2.63 2khqA4 SER 30 H 0.14 0.63 -0.19 -0.55 8.46 8.49 2khqA4 SER 30 HA 0.13 0.01 0.43 -0.75 4.49 4.30 2khqA4 SER 30 HB2 0.12 0.11 0.18 -0.04 3.95 4.32 2khqA4 SER 30 HB3 0.20 -0.06 0.04 -0.04 3.93 4.07 2khqA4 ALA 31 H 0.20 0.63 -0.10 -0.55 8.40 8.58 2khqA4 ALA 31 HA 0.13 0.01 0.46 -0.75 4.34 4.18 2khqA4 ALA 31 HB3 0.18 0.03 0.12 -0.04 1.41 1.69 2khqA4 TYR 32 H 0.39 0.77 -0.05 -0.55 8.29 8.85 2khqA4 TYR 32 HA 0.00 -0.04 0.34 -0.75 4.56 4.11 2khqA4 TYR 32 HB2 0.52 0.00 0.09 -0.04 3.06 3.63 2khqA4 TYR 32 HB3 0.24 0.12 0.20 -0.04 2.98 3.51 2khqA4 TYR 32 HD2 0.19 0.01 0.04 -0.04 7.15 7.35 2khqA4 TYR 32 HE2 -0.04 -0.02 -0.14 -0.04 6.85 6.61 2khqA4 LYS 33 H 0.12 0.63 -0.22 -0.55 8.42 8.40 2khqA4 LYS 33 HA -0.30 0.01 0.38 -0.75 4.32 3.66 2khqA4 LYS 33 HB2 -0.12 -0.04 0.05 -0.04 1.87 1.72 2khqA4 LYS 33 HB3 -0.02 0.02 0.09 -0.04 1.79 1.83 2khqA4 LYS 33 HG2 0.03 0.15 0.25 -0.04 1.46 1.85 2khqA4 LYS 33 HG3 -0.29 -0.01 -0.08 -0.04 1.46 1.05 2khqA4 LYS 33 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 2khqA4 LYS 33 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.50 2khqA4 LYS 33 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.91 2khqA4 LYS 33 HE3 0.09 -0.01 -0.52 -0.04 2.99 2.50 2khqA4 HIS 34 H 0.13 0.48 -0.22 -0.55 8.41 8.26 2khqA4 HIS 34 HA 0.13 0.08 0.59 -0.75 4.63 4.68 2khqA4 HIS 34 HB2 0.20 0.14 0.18 -0.04 3.26 3.74 2khqA4 HIS 34 HB3 0.27 -0.05 -0.00 -0.04 3.20 3.37 2khqA4 HIS 34 HD2 0.13 -0.02 0.01 -0.04 6.97 7.05 2khqA4 HIS 34 HE1 0.11 -0.03 -0.02 -0.04 7.75 7.77 2khqA4 ILE 35 H 0.11 0.63 -0.09 -0.55 8.25 8.36 2khqA4 ILE 35 HA -0.21 0.01 0.51 -0.75 4.18 3.73 2khqA4 ILE 35 HB -0.12 0.12 0.17 -0.04 1.89 2.03 2khqA4 ILE 35 HG12 -0.20 -0.06 -0.01 -0.04 1.49 1.17 2khqA4 ILE 35 HG13 -0.06 0.29 0.05 -0.04 1.21 1.45 2khqA4 ILE 35 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 2khqA4 ILE 35 HD13 -0.94 -0.03 -0.12 -0.04 0.88 -0.24 2khqA4 LYS 36 H -0.14 0.72 -0.05 -0.55 8.42 8.39 2khqA4 LYS 36 HA -0.01 -0.02 0.28 -0.75 4.32 3.82 2khqA4 LYS 36 HB2 -0.40 -0.06 0.08 -0.04 1.87 1.45 2khqA4 LYS 36 HB3 -0.32 0.12 0.08 -0.04 1.79 1.63 2khqA4 LYS 36 HG2 -0.11 0.07 -0.17 -0.04 1.46 1.20 2khqA4 LYS 36 HG3 -0.06 -0.09 0.03 -0.04 1.46 1.30 2khqA4 LYS 36 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 2khqA4 LYS 36 HD3 -0.15 -0.07 -0.03 -0.04 1.68 1.39 2khqA4 LYS 36 HE2 -0.18 -0.03 -0.05 -0.04 2.99 2.69 2khqA4 LYS 36 HE3 -0.62 0.05 -0.07 -0.04 2.99 2.31 2khqA4 ASP 37 H -0.00 0.17 -0.72 -0.55 8.40 7.29 2khqA4 ASP 37 HA -0.02 0.01 0.40 -0.75 4.63 4.27 2khqA4 ASP 37 HB2 -0.00 0.18 0.18 -0.04 2.71 3.03 2khqA4 ASP 37 HB3 0.21 0.11 0.20 -0.04 2.70 3.18 2khqA4 HIS 38 H 0.12 0.43 -0.17 -0.55 8.41 8.24 2khqA4 HIS 38 HA -0.12 0.11 0.66 -0.75 4.63 4.52 2khqA4 HIS 38 HB2 -0.52 0.06 0.20 -0.04 3.26 2.97 2khqA4 HIS 38 HB3 -0.72 -0.07 -0.01 -0.04 3.20 2.35 2khqA4 HIS 38 HD2 0.12 0.01 -0.07 -0.04 6.97 6.98 2khqA4 HIS 38 HE1 0.02 0.02 -0.05 -0.04 7.75 7.70 2khqA4 PHE 39 H -0.10 0.72 0.08 -0.55 8.34 8.49 2khqA4 PHE 39 HA 0.05 0.11 0.38 -0.75 4.62 4.42 2khqA4 PHE 39 HB2 0.07 0.05 0.15 -0.04 3.15 3.38 2khqA4 PHE 39 HB3 0.09 -0.12 0.09 -0.04 3.06 3.09 2khqA4 PHE 39 HD2 -0.03 0.01 -0.02 -0.04 7.28 7.20 2khqA4 PHE 39 HE2 -0.38 -0.03 -0.11 -0.04 7.38 6.83 2khqA4 PHE 39 HZ 0.06 -0.02 -0.12 -0.04 7.32 7.20 2khqA4 ARG 40 H 0.04 0.59 -0.12 -0.55 8.46 8.41 2khqA4 ARG 40 HA -0.03 0.04 0.48 -0.75 4.34 4.07 2khqA4 ARG 40 HB2 -0.10 -0.03 0.15 -0.04 1.90 1.88 2khqA4 ARG 40 HB3 -0.26 -0.04 0.04 -0.04 1.80 1.50 2khqA4 ARG 40 HG2 -0.08 0.12 -0.02 -0.04 1.67 1.65 2khqA4 ARG 40 HG3 -0.04 0.11 -0.24 -0.04 1.67 1.46 2khqA4 ARG 40 HD2 -0.08 -0.09 0.06 -0.04 3.22 3.08 2khqA4 ARG 40 HD3 -0.09 -0.08 0.04 -0.04 3.22 3.04 2khqA4 HIS 41 H 0.13 0.16 0.27 -0.55 8.41 8.42 2khqA4 HIS 41 HA 0.07 -0.04 0.31 -0.75 4.63 4.21 2khqA4 HIS 41 HB2 0.05 0.26 0.02 -0.04 3.26 3.56 2khqA4 HIS 41 HB3 0.05 -0.03 0.19 -0.04 3.20 3.36 2khqA4 HIS 41 HD2 0.05 -0.04 0.06 -0.04 6.97 6.99 2khqA4 HIS 41 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2khqA4 LYS 42 H 0.19 0.32 -0.42 -0.55 8.42 7.96 2khqA4 LYS 42 HA 0.11 0.16 0.61 -0.75 4.32 4.44 2khqA4 LYS 42 HB2 0.26 -0.02 -0.22 -0.04 1.87 1.84 2khqA4 LYS 42 HB3 0.10 -0.07 -0.10 -0.04 1.79 1.68 2khqA4 LYS 42 HG2 0.13 -0.05 -0.14 -0.04 1.46 1.36 2khqA4 LYS 42 HG3 0.05 -0.02 -0.11 -0.04 1.46 1.34 2khqA4 LYS 42 HD2 0.12 0.08 -0.15 -0.04 1.69 1.71 2khqA4 LYS 42 HD3 0.22 0.01 -0.09 -0.04 1.68 1.78 2khqA4 LYS 42 HE2 0.12 0.01 -0.00 -0.04 2.99 3.08 2khqA4 LYS 42 HE3 0.13 -0.05 0.00 -0.04 2.99 3.03 2khqA4 LEU 43 H 0.05 0.22 0.14 -0.55 8.37 8.23 2khqA4 LEU 43 HA 0.06 0.13 0.68 -0.75 4.35 4.46 2khqA4 LEU 43 HB2 0.01 -0.08 0.04 -0.04 1.64 1.57 2khqA4 LEU 43 HB3 0.03 0.06 0.04 -0.04 1.64 1.73 2khqA4 LEU 43 HG 0.05 0.03 0.01 -0.04 1.64 1.69 2khqA4 LEU 43 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2khqA4 LEU 43 HD23 0.06 0.00 -0.32 -0.04 0.89 0.59 2khqA4 LEU 44 H -0.04 0.57 0.19 -0.55 8.37 8.55 2khqA4 LEU 44 HA -0.11 0.06 0.34 -0.75 4.35 3.88 2khqA4 LEU 44 HB2 -0.25 0.04 0.04 -0.04 1.64 1.43 2khqA4 LEU 44 HB3 -0.18 0.01 -0.03 -0.04 1.64 1.40 2khqA4 LEU 44 HG -0.17 0.05 -0.23 -0.04 1.64 1.25 2khqA4 LEU 44 HD13 -1.19 0.01 -0.07 -0.04 0.93 -0.36 2khqA4 LEU 44 HD23 -0.32 -0.03 0.06 -0.04 0.89 0.56 2khqA4 LYS 45 H -0.05 0.11 -0.18 -0.55 8.42 7.75 2khqA4 LYS 45 HA -0.13 0.24 0.73 -0.75 4.32 4.41 2khqA4 LYS 45 HB2 -0.04 0.04 0.11 -0.04 1.87 1.95 2khqA4 LYS 45 HB3 0.01 0.02 0.01 -0.04 1.79 1.78 2khqA4 LYS 45 HG2 0.06 -0.05 0.00 -0.04 1.46 1.43 2khqA4 LYS 45 HG3 0.01 -0.02 -0.17 -0.04 1.46 1.24 2khqA4 LYS 45 HD2 0.06 0.14 0.05 -0.04 1.69 1.90 2khqA4 LYS 45 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 2khqA4 LYS 45 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.84 2khqA4 LYS 45 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 2khqA4 ASP 46 H -0.08 0.13 -0.68 -0.55 8.40 7.22 2khqA4 ASP 46 HA -0.05 0.18 0.60 -0.75 4.63 4.61 2khqA4 ASP 46 HB2 -0.00 -0.02 0.04 -0.04 2.71 2.69 2khqA4 ASP 46 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 2khqA4 ILE 47 H -0.21 0.13 -0.50 -0.55 8.25 7.12 2khqA4 ILE 47 HA -0.24 -0.00 0.47 -0.75 4.18 3.65 2khqA4 ILE 47 HB -0.51 0.07 0.13 -0.04 1.89 1.54 2khqA4 ILE 47 HG12 -0.43 0.10 0.09 -0.04 1.49 1.21 2khqA4 ILE 47 HG13 -1.14 -0.05 0.04 -0.04 1.21 0.02 2khqA4 ILE 47 HG23 -0.68 -0.00 -0.12 -0.04 0.93 0.08 2khqA4 ILE 47 HD13 -0.94 -0.04 -0.12 -0.04 0.88 -0.26 2khqA4 LYS 48 H -0.01 0.22 0.25 -0.55 8.42 8.32 2khqA4 LYS 48 HA -0.06 0.14 0.42 -0.75 4.32 4.06 2khqA4 LYS 48 HB2 0.01 0.20 0.18 -0.04 1.87 2.22 2khqA4 LYS 48 HB3 0.06 -0.16 0.14 -0.04 1.79 1.79 2khqA4 LYS 48 HG2 -0.01 -0.30 0.04 -0.04 1.46 1.15 2khqA4 LYS 48 HG3 -0.03 0.12 0.10 -0.04 1.46 1.61 2khqA4 LYS 48 HD2 0.01 0.10 0.05 -0.04 1.69 1.81 2khqA4 LYS 48 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2khqA4 LYS 48 HE2 -0.00 0.05 0.02 -0.04 2.99 3.02 2khqA4 LYS 48 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.90 2khqA4 ARG 49 H -0.07 0.21 0.22 -0.55 8.46 8.26 2khqA4 ARG 49 HA 0.01 0.28 0.48 -0.75 4.34 4.35 2khqA4 ARG 49 HB2 -0.14 -0.05 0.19 -0.04 1.90 1.87 2khqA4 ARG 49 HB3 0.02 -0.07 0.07 -0.04 1.80 1.78 2khqA4 ARG 49 HG2 -0.05 0.00 -0.01 -0.04 1.67 1.57 2khqA4 ARG 49 HG3 -0.08 0.10 0.11 -0.04 1.67 1.76 2khqA4 ARG 49 HD2 -0.17 -0.08 0.08 -0.04 3.22 3.01 2khqA4 ARG 49 HD3 -0.14 0.11 -0.06 -0.04 3.22 3.08 2khqA4 THR 50 H -0.00 0.12 -0.05 -0.55 8.28 7.80 2khqA4 THR 50 HA 0.07 0.12 0.52 -0.75 4.39 4.35 2khqA4 THR 50 HB 0.03 0.04 -0.02 -0.04 4.32 4.34 2khqA4 THR 50 HG23 0.03 0.02 0.06 -0.04 1.22 1.29 2khqA4 GLU 51 H 0.09 0.04 -0.47 -0.55 8.60 7.71 2khqA4 GLU 51 HA 0.15 0.10 0.52 -0.75 4.29 4.30 2khqA4 GLU 51 HB2 0.13 -0.03 0.10 -0.04 2.09 2.26 2khqA4 GLU 51 HB3 0.21 0.16 0.11 -0.04 1.99 2.43 2khqA4 GLU 51 HG2 0.36 0.01 -0.01 -0.04 2.34 2.67 2khqA4 GLU 51 HG3 0.47 -0.01 -0.16 -0.04 2.34 2.60 2khqA4 TYR 52 H 0.25 0.60 -0.17 -0.55 8.29 8.43 2khqA4 TYR 52 HA 0.41 0.03 0.44 -0.75 4.56 4.68 2khqA4 TYR 52 HB2 -0.04 0.04 -0.00 -0.04 3.06 3.02 2khqA4 TYR 52 HB3 0.03 0.21 0.12 -0.04 2.98 3.30 2khqA4 TYR 52 HD2 0.08 0.03 -0.09 -0.04 7.15 7.12 2khqA4 TYR 52 HE2 0.12 -0.01 -0.10 -0.04 6.85 6.82 2khqA4 GLN 53 H 0.17 0.44 -0.21 -0.55 8.47 8.31 2khqA4 GLN 53 HA -0.03 0.03 0.53 -0.75 4.36 4.14 2khqA4 GLN 53 HB2 0.08 0.04 0.19 -0.04 2.15 2.42 2khqA4 GLN 53 HB3 0.08 0.21 0.27 -0.04 2.02 2.53 2khqA4 GLN 53 HG2 0.04 -0.02 0.05 -0.04 2.40 2.44 2khqA4 GLN 53 HG3 0.03 0.01 -0.21 -0.04 2.39 2.18 2khqA4 GLN 53 HE21 0.04 0.01 0.11 -0.04 6.97 7.09 2khqA4 GLN 53 HE22 0.02 -0.07 0.10 -0.04 7.69 7.70 2khqA4 LYS 54 H 0.09 0.55 -0.09 -0.55 8.42 8.41 2khqA4 LYS 54 HA 0.05 -0.00 0.39 -0.75 4.32 4.00 2khqA4 LYS 54 HB2 0.14 0.17 0.18 -0.04 1.87 2.32 2khqA4 LYS 54 HB3 0.10 -0.02 0.05 -0.04 1.79 1.88 2khqA4 LYS 54 HG2 0.05 -0.04 0.07 -0.04 1.46 1.50 2khqA4 LYS 54 HG3 0.07 0.26 0.18 -0.04 1.46 1.93 2khqA4 LYS 54 HD2 0.08 -0.05 0.03 -0.04 1.69 1.71 2khqA4 LYS 54 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 2khqA4 LYS 54 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 2khqA4 LYS 54 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2khqA4 PHE 55 H 0.19 0.45 -0.41 -0.55 8.34 8.02 2khqA4 PHE 55 HA -0.30 0.03 0.43 -0.75 4.62 4.02 2khqA4 PHE 55 HB2 -0.14 0.02 0.09 -0.04 3.15 3.08 2khqA4 PHE 55 HB3 -0.09 0.16 0.19 -0.04 3.06 3.29 2khqA4 PHE 55 HD2 -0.70 0.02 -0.04 -0.04 7.28 6.52 2khqA4 PHE 55 HE2 -0.15 0.04 -0.24 -0.04 7.38 6.98 2khqA4 PHE 55 HZ -0.13 0.01 -0.12 -0.04 7.32 7.04 2khqA4 LEU 56 H -0.16 0.64 -0.04 -0.55 8.37 8.26 2khqA4 LEU 56 HA -0.41 -0.02 0.44 -0.75 4.35 3.60 2khqA4 LEU 56 HB2 -0.18 0.12 0.16 -0.04 1.64 1.70 2khqA4 LEU 56 HB3 -0.16 -0.04 -0.03 -0.04 1.64 1.36 2khqA4 LEU 56 HG -0.73 0.21 0.05 -0.04 1.64 1.13 2khqA4 LEU 56 HD13 -0.22 -0.02 -0.12 -0.04 0.93 0.52 2khqA4 LEU 56 HD23 -0.28 -0.02 -0.07 -0.04 0.89 0.48 2khqA4 ASN 57 H -0.08 0.79 -0.13 -0.55 8.53 8.57 2khqA4 ASN 57 HA -0.02 0.02 0.35 -0.75 4.76 4.35 2khqA4 ASN 57 HB2 -0.00 0.11 0.04 -0.04 2.88 2.98 2khqA4 ASN 57 HB3 0.00 0.09 0.15 -0.04 2.79 2.99 2khqA4 ASN 57 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.99 2khqA4 ASN 57 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 2khqA4 GLU 58 H -0.04 0.63 -0.11 -0.55 8.60 8.54 2khqA4 GLU 58 HA -0.02 0.03 0.41 -0.75 4.29 3.96 2khqA4 GLU 58 HB2 0.08 0.01 0.12 -0.04 2.09 2.26 2khqA4 GLU 58 HB3 -0.00 0.11 0.14 -0.04 1.99 2.20 2khqA4 GLU 58 HG2 0.02 -0.02 -0.20 -0.04 2.34 2.10 2khqA4 GLU 58 HG3 0.03 -0.03 0.03 -0.04 2.34 2.34 2khqA4 TYR 59 H -0.18 0.46 -0.25 -0.55 8.29 7.76 2khqA4 TYR 59 HA -0.21 0.04 0.33 -0.75 4.56 3.97 2khqA4 TYR 59 HB2 -0.83 0.15 0.11 -0.04 3.06 2.45 2khqA4 TYR 59 HB3 -0.45 0.02 0.11 -0.04 2.98 2.62 2khqA4 TYR 59 HD2 -0.61 0.01 -0.15 -0.04 7.15 6.37 2khqA4 TYR 59 HE2 -0.49 -0.05 -0.30 -0.04 6.85 5.96 2khqA4 GLY 60 H -0.03 0.81 -0.15 -0.55 8.43 8.51 2khqA4 GLY 60 HA2 0.02 0.03 0.42 -0.51 4.01 3.97 2khqA4 GLY 60 HA3 0.00 0.06 0.21 -0.51 4.01 3.77 2khqA4 LEU 61 H -0.05 0.35 -0.48 -0.55 8.37 7.63 2khqA4 LEU 61 HA -0.05 -0.03 0.72 -0.75 4.35 4.23 2khqA4 LEU 61 HB2 -0.05 0.16 0.15 -0.04 1.64 1.86 2khqA4 LEU 61 HB3 -0.05 -0.05 0.11 -0.04 1.64 1.61 2khqA4 LEU 61 HG -0.02 0.38 0.10 -0.04 1.64 2.06 2khqA4 LEU 61 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 2khqA4 LEU 61 HD23 -0.02 -0.05 0.04 -0.04 0.89 0.82 2khqA4 THR 62 H -0.13 0.24 -0.39 -0.55 8.28 7.46 2khqA4 THR 62 HA -0.21 0.17 0.88 -0.75 4.39 4.47 2khqA4 THR 62 HB -0.43 -0.08 0.13 -0.04 4.32 3.90 2khqA4 THR 62 HG23 -0.11 -0.01 -0.09 -0.04 1.22 0.97 2khqA4 HIS 63 H -0.13 0.17 -0.07 -0.55 8.41 7.83 2khqA4 HIS 63 HA -0.16 0.13 0.82 -0.75 4.63 4.66 2khqA4 HIS 63 HB2 -0.42 0.15 0.01 -0.04 3.26 2.95 2khqA4 HIS 63 HB3 -0.20 -0.21 0.12 -0.04 3.20 2.87 2khqA4 HIS 63 HD2 -0.19 -0.09 0.03 -0.04 6.97 6.67 2khqA4 HIS 63 HE1 -0.61 -0.01 -0.05 -0.04 7.75 7.04 2khqA4 SER 64 H 0.06 0.09 0.15 -0.55 8.46 8.21 2khqA4 SER 64 HA 0.02 0.24 0.63 -0.75 4.49 4.63 2khqA4 SER 64 HB2 0.07 -0.12 0.17 -0.04 3.95 4.03 2khqA4 SER 64 HB3 0.03 0.15 0.10 -0.04 3.93 4.17 2khqA4 TYR 65 H 0.15 0.21 0.21 -0.55 8.29 8.31 2khqA4 TYR 65 HA -0.00 0.16 0.40 -0.75 4.56 4.37 2khqA4 TYR 65 HB2 -0.03 0.10 0.22 -0.04 3.06 3.30 2khqA4 TYR 65 HB3 -0.01 -0.04 0.21 -0.04 2.98 3.10 2khqA4 TYR 65 HD2 -0.01 0.12 0.07 -0.04 7.15 7.29 2khqA4 TYR 65 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 2khqA4 GLU 66 H 0.11 0.13 -0.02 -0.55 8.60 8.27 2khqA4 GLU 66 HA -0.21 0.10 0.39 -0.75 4.29 3.83 2khqA4 GLU 66 HB2 0.06 -0.02 0.08 -0.04 2.09 2.17 2khqA4 GLU 66 HB3 0.03 0.06 -0.01 -0.04 1.99 2.03 2khqA4 GLU 66 HG2 0.16 -0.03 0.06 -0.04 2.34 2.48 2khqA4 GLU 66 HG3 0.08 0.06 0.04 -0.04 2.34 2.48 2khqA4 THR 67 H 0.03 0.09 -0.49 -0.55 8.28 7.35 2khqA4 THR 67 HA 0.10 0.07 0.37 -0.75 4.39 4.17 2khqA4 THR 67 HB 0.11 0.15 0.02 -0.04 4.32 4.57 2khqA4 THR 67 HG23 0.06 0.02 -0.00 -0.04 1.22 1.25 2khqA4 ILE 68 H 0.02 0.45 -0.11 -0.55 8.25 8.05 2khqA4 ILE 68 HA -0.16 0.07 0.44 -0.75 4.18 3.77 2khqA4 ILE 68 HB 0.17 0.06 -0.09 -0.04 1.89 2.00 2khqA4 ILE 68 HG12 -0.12 -0.05 -0.18 -0.04 1.49 1.10 2khqA4 ILE 68 HG13 -0.20 -0.02 0.00 -0.04 1.21 0.95 2khqA4 ILE 68 HG23 -0.06 0.03 0.02 -0.04 0.93 0.87 2khqA4 ILE 68 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.71 2khqA4 ARG 69 H -0.30 0.64 -0.12 -0.55 8.46 8.12 2khqA4 ARG 69 HA -0.25 0.03 0.43 -0.75 4.34 3.80 2khqA4 ARG 69 HB2 -0.99 0.05 0.08 -0.04 1.90 1.00 2khqA4 ARG 69 HB3 -0.40 -0.01 0.17 -0.04 1.80 1.52 2khqA4 ARG 69 HG2 -0.18 -0.00 -0.24 -0.04 1.67 1.20 2khqA4 ARG 69 HG3 -0.21 -0.01 0.00 -0.04 1.67 1.41 2khqA4 ARG 69 HD2 -0.28 -0.01 -0.04 -0.04 3.22 2.84 2khqA4 ARG 69 HD3 -0.14 -0.02 -0.03 -0.04 3.22 2.99 2khqA4 LYS 70 H -0.20 0.69 -0.10 -0.55 8.42 8.26 2khqA4 LYS 70 HA -0.40 0.01 0.44 -0.75 4.32 3.63 2khqA4 LYS 70 HB2 -0.08 0.20 0.23 -0.04 1.87 2.19 2khqA4 LYS 70 HB3 -0.24 -0.03 -0.03 -0.04 1.79 1.44 2khqA4 LYS 70 HG2 -0.10 -0.04 0.01 -0.04 1.46 1.29 2khqA4 LYS 70 HG3 -0.17 -0.03 0.05 -0.04 1.46 1.26 2khqA4 LYS 70 HD2 -0.14 -0.08 -0.02 -0.04 1.69 1.42 2khqA4 LYS 70 HD3 -0.07 0.16 0.10 -0.04 1.68 1.82 2khqA4 LYS 70 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2khqA4 LYS 70 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 2khqA4 LEU 71 H -0.22 0.55 -0.20 -0.55 8.37 7.95 2khqA4 LEU 71 HA -0.05 -0.01 0.38 -0.75 4.35 3.92 2khqA4 LEU 71 HB2 -0.37 0.04 0.11 -0.04 1.64 1.38 2khqA4 LEU 71 HB3 -0.36 0.10 0.21 -0.04 1.64 1.54 2khqA4 LEU 71 HG -0.07 -0.01 -0.33 -0.04 1.64 1.19 2khqA4 LEU 71 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.86 2khqA4 LEU 71 HD23 -1.10 0.00 -0.06 -0.04 0.89 -0.31 2khqA4 ASN 72 H -0.16 0.73 -0.14 -0.55 8.53 8.41 2khqA4 ASN 72 HA 0.15 -0.02 0.33 -0.75 4.76 4.46 2khqA4 ASN 72 HB2 -0.01 -0.00 0.05 -0.04 2.88 2.88 2khqA4 ASN 72 HB3 -0.06 0.12 0.13 -0.04 2.79 2.94 2khqA4 ASN 72 HD21 0.34 -0.00 -0.03 -0.04 7.03 7.29 2khqA4 ASN 72 HD22 0.23 -0.02 -0.05 -0.04 7.74 7.85 2khqA4 SER 73 H -0.19 0.54 -0.34 -0.55 8.46 7.92 2khqA4 SER 73 HA -0.00 0.00 0.44 -0.75 4.49 4.17 2khqA4 SER 73 HB2 -0.12 0.03 0.11 -0.04 3.95 3.92 2khqA4 SER 73 HB3 -0.37 0.18 0.23 -0.04 3.93 3.92 2khqA4 TYR 74 H -0.32 0.61 -0.07 -0.55 8.29 7.96 2khqA4 TYR 74 HA 0.30 0.02 0.40 -0.75 4.56 4.52 2khqA4 TYR 74 HB2 0.35 0.11 0.13 -0.04 3.06 3.60 2khqA4 TYR 74 HB3 0.57 -0.05 0.04 -0.04 2.98 3.50 2khqA4 TYR 74 HD2 0.15 -0.03 -0.03 -0.04 7.15 7.20 2khqA4 TYR 74 HE2 -0.09 -0.04 -0.11 -0.04 6.85 6.57 2khqA4 ILE 75 H 0.23 0.51 -0.19 -0.55 8.25 8.26 2khqA4 ILE 75 HA 0.23 0.00 0.37 -0.75 4.18 4.02 2khqA4 ILE 75 HB 0.25 0.12 0.12 -0.04 1.89 2.33 2khqA4 ILE 75 HG12 0.29 -0.06 -0.01 -0.04 1.49 1.66 2khqA4 ILE 75 HG13 0.24 0.24 0.06 -0.04 1.21 1.70 2khqA4 ILE 75 HG23 0.25 -0.02 -0.10 -0.04 0.93 1.02 2khqA4 ILE 75 HD13 0.46 -0.02 -0.11 -0.04 0.88 1.17 2khqA4 ARG 76 H 0.11 0.63 -0.15 -0.55 8.46 8.50 2khqA4 ARG 76 HA 0.09 -0.02 0.46 -0.75 4.34 4.12 2khqA4 ARG 76 HB2 0.07 0.16 0.21 -0.04 1.90 2.29 2khqA4 ARG 76 HB3 0.05 -0.05 0.03 -0.04 1.80 1.79 2khqA4 ARG 76 HG2 0.03 -0.09 0.04 -0.04 1.67 1.62 2khqA4 ARG 76 HG3 0.07 0.36 0.09 -0.04 1.67 2.14 2khqA4 ARG 76 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.20 2khqA4 ARG 76 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 2khqA4 ASN 77 H 0.07 0.58 -0.14 -0.55 8.53 8.50 2khqA4 ASN 77 HA 0.10 0.01 0.35 -0.75 4.76 4.46 2khqA4 ASN 77 HB2 0.24 0.06 0.12 -0.04 2.88 3.26 2khqA4 ASN 77 HB3 0.33 0.09 0.12 -0.04 2.79 3.28 2khqA4 ASN 77 HD21 0.39 0.00 -0.03 -0.04 7.03 7.35 2khqA4 ASN 77 HD22 0.75 0.00 -0.04 -0.04 7.74 8.42 2khqA4 ALA 78 H -0.48 0.61 -0.15 -0.55 8.40 7.84 2khqA4 ALA 78 HA -1.48 0.04 0.47 -0.75 4.34 2.61 2khqA4 ALA 78 HB3 -0.89 0.03 0.09 -0.04 1.41 0.60 2khqA4 PHE 79 H -0.08 0.52 -0.21 -0.55 8.34 8.01 2khqA4 PHE 79 HA -0.12 -0.01 0.57 -0.75 4.62 4.30 2khqA4 PHE 79 HB2 -0.13 0.19 0.20 -0.04 3.15 3.36 2khqA4 PHE 79 HB3 -0.14 -0.05 0.04 -0.04 3.06 2.87 2khqA4 PHE 79 HD2 -0.20 0.09 0.01 -0.04 7.28 7.14 2khqA4 PHE 79 HE2 -0.56 -0.05 -0.07 -0.04 7.38 6.65 2khqA4 PHE 79 HZ -0.89 0.09 0.10 -0.04 7.32 6.58 2khqA4 ASP 80 H 0.01 0.54 -0.11 -0.55 8.40 8.29 2khqA4 ASP 80 HA -0.12 0.03 0.50 -0.75 4.63 4.29 2khqA4 ASP 80 HB2 0.02 0.18 0.23 -0.04 2.71 3.10 2khqA4 ASP 80 HB3 -0.10 -0.03 0.00 -0.04 2.70 2.54 2khqA4 ASP 81 H -0.03 0.50 -0.21 -0.55 8.40 8.11 2khqA4 ASP 81 HA 0.02 0.07 0.48 -0.75 4.63 4.44 2khqA4 ASP 81 HB2 0.20 0.14 0.16 -0.04 2.71 3.17 2khqA4 ASP 81 HB3 0.25 -0.03 0.04 -0.04 2.70 2.92 2khqA4 ALA 82 H 0.03 0.33 -0.23 -0.55 8.40 7.97 2khqA4 ALA 82 HA 0.20 0.07 0.50 -0.75 4.34 4.35 2khqA4 ALA 82 HB3 -0.06 0.02 0.15 -0.04 1.41 1.47 2khqA4 ILE 83 H 0.01 0.85 -0.02 -0.55 8.25 8.54 2khqA4 ILE 83 HA 0.07 -0.05 0.44 -0.75 4.18 3.89 2khqA4 ILE 83 HB 0.02 0.03 0.13 -0.04 1.89 2.03 2khqA4 ILE 83 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.47 2khqA4 ILE 83 HG13 0.03 0.10 0.10 -0.04 1.21 1.40 2khqA4 ILE 83 HG23 -0.06 0.02 0.03 -0.04 0.93 0.88 2khqA4 ILE 83 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 2khqA4 HIS 84 H -0.07 0.37 -0.37 -0.55 8.41 7.79 2khqA4 HIS 84 HA 0.06 0.02 0.42 -0.75 4.63 4.37 2khqA4 HIS 84 HB2 0.09 0.21 0.12 -0.04 3.26 3.65 2khqA4 HIS 84 HB3 0.06 -0.06 0.03 -0.04 3.20 3.20 2khqA4 HIS 84 HD2 0.06 -0.04 0.01 -0.04 6.97 6.94 2khqA4 HIS 84 HE1 0.09 -0.07 -0.09 -0.04 7.75 7.64 2khqA4 GLU 85 H 0.16 0.20 -0.49 -0.55 8.60 7.93 2khqA4 GLU 85 HA 0.09 0.15 0.77 -0.75 4.29 4.54 2khqA4 GLU 85 HB2 0.13 -0.00 0.05 -0.04 2.09 2.22 2khqA4 GLU 85 HB3 0.14 -0.00 0.11 -0.04 1.99 2.20 2khqA4 GLU 85 HG2 0.01 0.01 -0.14 -0.04 2.34 2.18 2khqA4 GLU 85 HG3 0.05 0.00 0.06 -0.04 2.34 2.41 2khqA4 GLY 86 H 0.11 0.24 0.09 -0.55 8.43 8.32 2khqA4 GLY 86 HA2 0.06 0.06 0.21 -0.51 4.01 3.83 2khqA4 GLY 86 HA3 0.03 0.19 0.83 -0.51 4.01 4.55 2khqA4 TYR 87 H 0.17 0.47 0.11 -0.55 8.29 8.49 2khqA4 TYR 87 HA -0.00 0.09 0.37 -0.75 4.56 4.26 2khqA4 TYR 87 HB2 0.00 0.12 0.18 -0.04 3.06 3.33 2khqA4 TYR 87 HB3 -0.05 -0.10 0.00 -0.04 2.98 2.80 2khqA4 TYR 87 HD2 0.00 0.03 -0.03 -0.04 7.15 7.11 2khqA4 TYR 87 HE2 0.03 -0.03 0.03 -0.04 6.85 6.85 2khqA4 VAL 88 H 0.15 0.12 -0.22 -0.55 8.24 7.73 2khqA4 VAL 88 HA 0.05 0.19 0.85 -0.75 4.13 4.47 2khqA4 VAL 88 HB 0.05 -0.02 -0.06 -0.04 2.12 2.05 2khqA4 VAL 88 HG13 -0.15 -0.02 -0.25 -0.04 0.97 0.51 2khqA4 VAL 88 HG23 0.09 -0.00 -0.27 -0.04 0.95 0.73 2khqA4 ILE 89 H -0.01 0.18 0.02 -0.55 8.25 7.90 2khqA4 ILE 89 HA 0.00 0.16 0.48 -0.75 4.18 4.07 2khqA4 ILE 89 HB -0.00 0.08 0.03 -0.04 1.89 1.96 2khqA4 ILE 89 HG12 -0.01 -0.01 -0.15 -0.04 1.49 1.27 2khqA4 ILE 89 HG13 -0.00 0.03 0.06 -0.04 1.21 1.26 2khqA4 ILE 89 HG23 -0.02 0.00 0.01 -0.04 0.93 0.88 2khqA4 ILE 89 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 2khqA4 LYS 90 H -0.07 0.06 -0.14 -0.55 8.42 7.72 2khqA4 LYS 90 HA -0.07 0.20 0.90 -0.75 4.32 4.59 2khqA4 LYS 90 HB2 -0.08 -0.05 0.10 -0.04 1.87 1.80 2khqA4 LYS 90 HB3 -0.07 0.06 -0.03 -0.04 1.79 1.72 2khqA4 LYS 90 HG2 -0.03 -0.07 -0.31 -0.04 1.46 1.01 2khqA4 LYS 90 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.31 2khqA4 LYS 90 HD2 -0.03 0.20 0.05 -0.04 1.69 1.87 2khqA4 LYS 90 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 2khqA4 LYS 90 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2khqA4 LYS 90 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.97 2khqA4 ASN 91 H -0.15 0.19 -0.05 -0.55 8.53 7.98 2khqA4 ASN 91 HA -0.62 0.09 0.34 -0.75 4.76 3.82 2khqA4 ASN 91 HB2 -0.22 0.05 0.06 -0.04 2.88 2.73 2khqA4 ASN 91 HB3 -0.54 -0.07 0.03 -0.04 2.79 2.17 2khqA4 ASN 91 HD21 -0.09 -0.00 -0.01 -0.04 7.03 6.89 2khqA4 ASN 91 HD22 -0.03 0.05 -0.10 -0.04 7.74 7.62 2khqA4 PRO 92 HA -0.28 0.08 0.33 -0.51 4.44 4.05 2khqA4 PRO 92 HB2 -0.81 -0.06 -0.08 -0.04 2.28 1.29 2khqA4 PRO 92 HB3 -0.41 0.20 -0.01 -0.04 2.02 1.76 2khqA4 PRO 92 HG2 -0.93 0.00 0.10 -0.04 2.03 1.16 2khqA4 PRO 92 HG3 -0.57 0.16 0.14 -0.04 2.03 1.72 2khqA4 PRO 92 HD2 -1.78 0.05 0.15 -0.04 3.68 2.07 2khqA4 PRO 92 HD3 -1.16 0.14 0.22 -0.04 3.65 2.81 2khqA4 THR 93 H -0.42 0.04 -0.76 -0.55 8.28 6.60 2khqA4 THR 93 HA 0.01 0.03 0.44 -0.75 4.39 4.11 2khqA4 THR 93 HB -0.01 0.03 0.03 -0.04 4.32 4.32 2khqA4 THR 93 HG23 -0.11 -0.00 -0.07 -0.04 1.22 0.99 2khqA4 TYR 94 H 0.15 0.42 0.04 -0.55 8.29 8.34 2khqA4 TYR 94 HA -0.04 0.21 0.69 -0.75 4.56 4.67 2khqA4 TYR 94 HB2 -0.04 0.06 0.01 -0.04 3.06 3.05 2khqA4 TYR 94 HB3 0.01 -0.18 0.15 -0.04 2.98 2.91 2khqA4 TYR 94 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.06 2khqA4 TYR 94 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2khqA4 LYS 95 H 0.25 0.13 -0.00 -0.55 8.42 8.24 2khqA4 LYS 95 HA -0.06 0.27 0.90 -0.75 4.32 4.67 2khqA4 LYS 95 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 2khqA4 LYS 95 HB3 -0.07 0.06 -0.01 -0.04 1.79 1.73 2khqA4 LYS 95 HG2 0.29 -0.05 0.06 -0.04 1.46 1.73 2khqA4 LYS 95 HG3 0.11 -0.02 0.19 -0.04 1.46 1.69 2khqA4 LYS 95 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 2khqA4 LYS 95 HD3 0.11 0.03 0.00 -0.04 1.68 1.78 2khqA4 LYS 95 HE2 0.12 -0.03 0.01 -0.04 2.99 3.06 2khqA4 LYS 95 HE3 0.07 -0.02 0.05 -0.04 2.99 3.05 2khqA4 ALA 96 H 0.03 0.32 -0.29 -0.55 8.40 7.92 2khqA4 ALA 96 HA 0.07 0.11 0.61 -0.75 4.34 4.37 2khqA4 ALA 96 HB3 0.14 0.01 -0.02 -0.04 1.41 1.50 2khqA4 GLU 97 H 0.02 0.31 0.09 -0.55 8.60 8.47 2khqA4 GLU 97 HA 0.05 0.14 0.72 -0.75 4.29 4.45 2khqA4 GLU 97 HB2 0.02 0.03 0.16 -0.04 2.09 2.26 2khqA4 GLU 97 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.98 2khqA4 GLU 97 HG2 0.02 0.00 -0.36 -0.04 2.34 1.96 2khqA4 GLU 97 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 2khqA4 LEU 98 H 0.10 0.26 0.04 -0.55 8.37 8.23 2khqA4 LEU 98 HA 0.04 0.15 0.38 -0.75 4.35 4.16 2khqA4 LEU 98 HB2 0.30 0.01 0.12 -0.04 1.64 2.03 2khqA4 LEU 98 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 2khqA4 LEU 98 HG 0.05 0.09 -0.09 -0.04 1.64 1.65 2khqA4 LEU 98 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 2khqA4 LEU 98 HD23 -0.06 -0.00 -0.29 -0.04 0.89 0.49 2khqA4 HIS 99 H 0.15 0.47 -0.88 -0.55 8.41 7.61 2khqA4 HIS 99 HA 0.05 0.08 0.35 -0.75 4.63 4.36 2khqA4 HIS 99 HB2 0.01 -0.05 -0.07 -0.04 3.26 3.11 2khqA4 HIS 99 HB3 0.00 0.05 0.09 -0.04 3.20 3.30 2khqA4 HIS 99 HD2 -0.02 -0.01 -0.07 -0.04 6.97 6.82 2khqA4 HIS 99 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 2khqA4 ALA 100 H 0.02 0.33 0.20 -0.55 8.40 8.41 2khqA4 ALA 100 HA -0.02 0.19 0.60 -0.75 4.34 4.36 2khqA4 ALA 100 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 2khqA4 SER 101 H -0.04 0.33 0.18 -0.55 8.46 8.38 2khqA4 SER 101 HA -0.15 0.05 0.38 -0.75 4.49 4.01 2khqA4 SER 101 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 2khqA4 SER 101 HB3 -0.03 0.03 0.15 -0.04 3.93 4.03 2khqA4 VAL 102 H -0.08 0.15 -0.48 -0.55 8.24 7.27 2khqA4 VAL 102 HA -0.10 0.16 0.57 -0.75 4.13 4.00 2khqA4 VAL 102 HB -0.06 -0.06 -0.06 -0.04 2.12 1.89 2khqA4 VAL 102 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.75 2khqA4 VAL 102 HG23 -0.08 0.05 -0.14 -0.04 0.95 0.74 2khqA4 LEU 103 H -0.13 0.35 -0.20 -0.55 8.37 7.84 2khqA4 LEU 103 HA -0.16 0.13 0.48 -0.75 4.35 4.05 2khqA4 LEU 103 HB2 -0.11 0.12 0.11 -0.04 1.64 1.73 2khqA4 LEU 103 HB3 -0.06 -0.03 0.16 -0.04 1.64 1.68 2khqA4 LEU 103 HG -0.03 -0.00 0.05 -0.04 1.64 1.61 2khqA4 LEU 103 HD13 0.04 -0.07 0.14 -0.04 0.93 1.00 2khqA4 LEU 103 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.80 2khqA4 GLU 104 H -0.23 0.20 -0.51 -0.55 8.60 7.51 2khqA4 GLU 104 HA -0.15 0.12 0.99 -0.75 4.29 4.50 2khqA4 GLU 104 HB2 -0.04 0.03 0.04 -0.04 2.09 2.09 2khqA4 GLU 104 HB3 -0.13 -0.05 -0.03 -0.04 1.99 1.73 2khqA4 GLU 104 HG2 -0.14 -0.06 0.13 -0.04 2.34 2.23 2khqA4 GLU 104 HG3 -0.07 0.07 -0.04 -0.04 2.34 2.26 2khqA4 HIS 105 H 0.06 0.09 0.13 -0.55 8.41 8.16 2khqA4 HIS 105 HA -0.02 0.27 0.82 -0.75 4.63 4.94 2khqA4 HIS 105 HB2 -0.07 -0.03 -0.04 -0.04 3.26 3.08 2khqA4 HIS 105 HB3 -0.16 -0.04 0.06 -0.04 3.20 3.01 2khqA4 HIS 105 HD2 -0.04 0.01 -0.07 -0.04 6.97 6.82 2khqA4 HIS 105 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.67 2khqA4 HIS 106 H 0.05 0.22 0.09 -0.55 8.41 8.23 2khqA4 HIS 106 HA 0.04 0.09 0.76 -0.75 4.63 4.76 2khqA4 HIS 106 HB2 -0.00 0.06 -0.15 -0.04 3.26 3.13 2khqA4 HIS 106 HB3 -0.02 -0.02 0.10 -0.04 3.20 3.21 2khqA4 HIS 106 HD2 0.04 -0.03 0.09 -0.04 6.97 7.03 2khqA4 HIS 106 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.61 2khqA4 HIS 107 H 0.07 0.13 0.09 -0.55 8.41 8.16 2khqA4 HIS 107 HA 0.01 0.15 0.77 -0.75 4.63 4.80 2khqA4 HIS 107 HB2 -0.00 0.04 0.06 -0.04 3.26 3.32 2khqA4 HIS 107 HB3 0.02 -0.01 0.18 -0.04 3.20 3.34 2khqA4 HIS 107 HD2 0.05 0.01 -0.06 -0.04 6.97 6.92 2khqA4 HIS 107 HE1 -0.06 0.01 -0.03 -0.04 7.75 7.63 2khqA4 HIS 108 H 0.26 0.10 0.16 -0.55 8.41 8.39 2khqA4 HIS 108 HA -0.07 0.15 0.75 -0.75 4.63 4.72 2khqA4 HIS 108 HB2 -0.02 0.03 0.07 -0.04 3.26 3.30 2khqA4 HIS 108 HB3 -0.08 -0.09 0.08 -0.04 3.20 3.07 2khqA4 HIS 108 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.84 2khqA4 HIS 108 HE1 -0.04 0.01 0.00 -0.04 7.75 7.68 2khqA4 HIS 109 H -0.11 -0.13 0.19 -0.55 8.41 7.82 2khqA4 HIS 109 HA 0.06 0.22 0.72 -0.75 4.63 4.87 2khqA4 HIS 109 HB2 0.05 0.03 0.06 -0.04 3.26 3.35 2khqA4 HIS 109 HB3 0.03 0.08 -0.14 -0.04 3.20 3.13 2khqA4 HIS 109 HD2 0.07 0.02 -0.18 -0.04 6.97 6.84 2khqA4 HIS 109 HE1 0.04 0.04 0.00 -0.04 7.75 7.79 2khqA4 HIS 110 H -0.47 -0.17 0.12 -0.55 8.41 7.35 2khqA4 HIS 110 HA -0.08 0.15 0.26 -0.75 4.63 4.21 2khqA4 HIS 110 HB2 -0.00 0.23 -0.10 -0.04 3.26 3.34 2khqA4 HIS 110 HB3 -0.20 -0.02 -0.07 -0.04 3.20 2.87 2khqA4 HIS 110 HD2 -0.01 0.03 0.06 -0.04 6.97 7.00 2khqA4 HIS 110 HE1 0.00 0.00 0.01 -0.04 7.75 7.72