============================================================================= 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 2.412 3.416 3.377 -99.200 -91.000 TYR 7 0.840 -1.635 3.743 8.805 -99.200 -91.000 PHE 8 1.000 -0.628 -1.851 2.840 -99.200 -91.000 TYR 9 0.840 1.190 -7.614 8.466 -99.200 -91.000 TRP 11 1.040 -6.095 0.421 6.785 -99.200 -91.000 TRP6 11 1.020 -5.957 -0.591 4.659 -99.200 -91.000 TYR 12 0.840 -4.470 -7.702 5.324 -99.200 -91.000 HIS 19 0.900 -14.106 -9.582 9.053 -99.200 -91.000 HIS 27 0.900 -4.302 -10.101 -4.677 -99.200 -91.000 TYR 28 0.840 -5.028 -5.911 1.827 -99.200 -91.000 TYR 32 0.840 4.905 -5.415 5.561 -99.200 -91.000 HIS 34 0.900 6.853 -5.677 -4.881 -99.200 -91.000 HIS 38 0.900 10.069 1.254 -4.778 -99.200 -91.000 PHE 39 1.000 8.037 4.874 -0.239 -99.200 -91.000 HIS 41 0.900 14.192 3.285 8.752 -99.200 -91.000 TYR 52 0.840 0.971 5.602 -4.262 -99.200 -91.000 PHE 55 1.000 5.015 0.711 -4.126 -99.200 -91.000 TYR 59 0.840 2.916 -3.987 -7.601 -99.200 -91.000 HIS 63 0.900 4.413 -7.315 -9.191 -99.200 -91.000 TYR 65 0.840 -5.225 -1.254 -15.314 -99.200 -91.000 TYR 74 0.840 -5.177 -4.492 -1.895 -99.200 -91.000 PHE 79 1.000 -0.579 7.077 2.501 -99.200 -91.000 HIS 84 0.900 -11.742 8.244 5.874 -99.200 -91.000 TYR 87 0.840 -1.835 8.494 11.837 -99.200 -91.000 TYR 94 0.840 -3.417 16.574 -4.526 -99.200 -91.000 HIS 99 0.900 3.737 3.880 -17.449 -99.200 -91.000 HIS 105 0.900 -4.111 -5.218 -25.685 -99.200 -91.000 HIS 106 0.900 -2.287 -11.717 -30.523 -99.200 -91.000 HIS 107 0.900 -3.065 -17.869 -27.460 -99.200 -91.000 HIS 108 0.900 2.716 -14.174 -32.627 -99.200 -91.000 HIS 109 0.900 5.645 -20.578 -28.178 -99.200 -91.000 HIS 110 0.900 8.120 -18.027 -35.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khqA12 MET 1 HA 0.10 -0.09 0.23 -0.75 4.52 4.01 2khqA12 MET 1 HB2 0.03 0.01 0.09 -0.04 2.15 2.24 2khqA12 MET 1 HB3 0.03 -0.07 -0.05 -0.04 2.03 1.90 2khqA12 MET 1 HG2 0.03 0.04 0.04 -0.04 2.63 2.70 2khqA12 MET 1 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 2khqA12 MET 1 HE3 0.11 0.01 0.07 -0.04 2.10 2.25 2khqA12 ILE 2 H 0.13 0.10 0.10 -0.55 8.25 8.04 2khqA12 ILE 2 HA 0.09 0.17 0.72 -0.75 4.18 4.40 2khqA12 ILE 2 HB 0.16 0.07 0.04 -0.04 1.89 2.12 2khqA12 ILE 2 HG12 0.16 0.13 -0.07 -0.04 1.49 1.67 2khqA12 ILE 2 HG13 0.12 -0.00 0.06 -0.04 1.21 1.35 2khqA12 ILE 2 HG23 0.13 -0.01 -0.03 -0.04 0.93 0.98 2khqA12 ILE 2 HD13 0.19 0.00 -0.11 -0.04 0.88 0.93 2khqA12 THR 3 H 0.10 0.18 0.13 -0.55 8.28 8.14 2khqA12 THR 3 HA 0.08 0.10 0.45 -0.75 4.39 4.27 2khqA12 THR 3 HB 0.14 -0.09 -0.06 -0.04 4.32 4.27 2khqA12 THR 3 HG23 0.10 0.04 -0.28 -0.04 1.22 1.03 2khqA12 PHE 4 H 0.19 0.93 0.22 -0.55 8.34 9.13 2khqA12 PHE 4 HA -0.03 0.03 0.25 -0.75 4.62 4.12 2khqA12 PHE 4 HB2 -0.12 0.07 -0.13 -0.04 3.15 2.93 2khqA12 PHE 4 HB3 -0.06 0.05 0.02 -0.04 3.06 3.02 2khqA12 PHE 4 HD2 -0.23 0.00 -0.02 -0.04 7.28 6.99 2khqA12 PHE 4 HE2 -0.36 0.01 -0.04 -0.04 7.38 6.95 2khqA12 PHE 4 HZ -0.12 -0.01 -0.02 -0.04 7.32 7.13 2khqA12 ALA 5 H 0.13 0.19 -0.17 -0.55 8.40 8.00 2khqA12 ALA 5 HA -0.08 0.07 0.34 -0.75 4.34 3.91 2khqA12 ALA 5 HB3 0.08 0.07 0.02 -0.04 1.41 1.54 2khqA12 ASP 6 H 0.16 0.10 -0.27 -0.55 8.40 7.84 2khqA12 ASP 6 HA 0.19 0.08 0.39 -0.75 4.63 4.54 2khqA12 ASP 6 HB2 0.14 0.04 0.08 -0.04 2.71 2.93 2khqA12 ASP 6 HB3 0.11 0.03 0.03 -0.04 2.70 2.82 2khqA12 TYR 7 H 0.21 0.57 -0.19 -0.55 8.29 8.34 2khqA12 TYR 7 HA 0.06 0.03 0.41 -0.75 4.56 4.30 2khqA12 TYR 7 HB2 -0.01 -0.02 -0.04 -0.04 3.06 2.95 2khqA12 TYR 7 HB3 0.00 0.05 0.10 -0.04 2.98 3.09 2khqA12 TYR 7 HD2 -0.07 0.02 -0.10 -0.04 7.15 6.95 2khqA12 TYR 7 HE2 -0.30 0.01 -0.10 -0.04 6.85 6.41 2khqA12 PHE 8 H 0.12 0.74 -0.15 -0.55 8.34 8.50 2khqA12 PHE 8 HA -0.06 0.01 0.34 -0.75 4.62 4.15 2khqA12 PHE 8 HB2 -0.70 0.02 0.09 -0.04 3.15 2.52 2khqA12 PHE 8 HB3 -0.10 0.12 0.16 -0.04 3.06 3.21 2khqA12 PHE 8 HD2 0.06 0.01 -0.07 -0.04 7.28 7.23 2khqA12 PHE 8 HE2 0.18 0.06 -0.14 -0.04 7.38 7.44 2khqA12 PHE 8 HZ 0.15 -0.03 -0.03 -0.04 7.32 7.37 2khqA12 TYR 9 H 0.27 0.48 -0.13 -0.55 8.29 8.36 2khqA12 TYR 9 HA -0.11 0.03 0.41 -0.75 4.56 4.13 2khqA12 TYR 9 HB2 -0.63 0.04 0.12 -0.04 3.06 2.56 2khqA12 TYR 9 HB3 -0.19 0.07 0.10 -0.04 2.98 2.92 2khqA12 TYR 9 HD2 -0.42 0.01 -0.13 -0.04 7.15 6.57 2khqA12 TYR 9 HE2 -0.10 -0.00 -0.02 -0.04 6.85 6.68 2khqA12 GLN 10 H 0.07 0.52 -0.23 -0.55 8.47 8.29 2khqA12 GLN 10 HA -0.02 0.01 0.44 -0.75 4.36 4.03 2khqA12 GLN 10 HB2 0.05 0.02 0.10 -0.04 2.15 2.27 2khqA12 GLN 10 HB3 -0.03 0.07 0.18 -0.04 2.02 2.20 2khqA12 GLN 10 HG2 -0.04 0.01 -0.24 -0.04 2.40 2.10 2khqA12 GLN 10 HG3 -0.02 -0.03 0.00 -0.04 2.39 2.30 2khqA12 GLN 10 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 2khqA12 GLN 10 HE22 0.11 -0.02 -0.04 -0.04 7.69 7.70 2khqA12 TRP 11 H -0.12 0.82 -0.01 -0.55 7.97 8.11 2khqA12 TRP 11 HA -0.30 0.00 0.40 -0.75 4.62 3.97 2khqA12 TRP 11 HB2 -0.81 -0.03 0.09 -0.04 3.23 2.43 2khqA12 TRP 11 HB3 -0.51 0.11 0.17 -0.04 3.23 2.95 2khqA12 TRP 11 HD1 -0.14 -0.01 0.02 -0.04 7.22 7.06 2khqA12 TRP 11 HE1 0.00 0.02 -0.03 -0.04 10.20 10.16 2khqA12 TRP 11 HE3 -0.60 0.18 -0.00 -0.04 7.59 7.13 2khqA12 TRP 11 HZ2 0.09 0.00 -0.18 -0.04 7.44 7.31 2khqA12 TRP 11 HZ3 -0.01 -0.06 -0.04 -0.04 7.13 6.98 2khqA12 TRP 11 HH2 0.25 -0.03 0.01 -0.04 7.19 7.38 2khqA12 TYR 12 H -0.15 0.49 -0.33 -0.55 8.29 7.74 2khqA12 TYR 12 HA -1.14 -0.04 0.52 -0.75 4.56 3.16 2khqA12 TYR 12 HB2 -0.68 -0.03 0.12 -0.04 3.06 2.42 2khqA12 TYR 12 HB3 -0.69 0.13 0.24 -0.04 2.98 2.61 2khqA12 TYR 12 HD2 -1.20 -0.04 0.05 -0.04 7.15 5.92 2khqA12 TYR 12 HE2 -0.70 -0.11 -0.04 -0.04 6.85 5.96 2khqA12 GLU 13 H -0.47 0.72 0.05 -0.55 8.60 8.34 2khqA12 GLU 13 HA -0.72 0.00 0.21 -0.75 4.29 3.02 2khqA12 GLU 13 HB2 -0.39 -0.02 0.12 -0.04 2.09 1.77 2khqA12 GLU 13 HB3 -0.22 0.04 0.17 -0.04 1.99 1.94 2khqA12 GLU 13 HG2 -0.19 0.03 -0.26 -0.04 2.34 1.87 2khqA12 GLU 13 HG3 -0.21 -0.05 0.00 -0.04 2.34 2.04 2khqA12 VAL 14 H -0.34 0.59 -0.30 -0.55 8.24 7.64 2khqA12 VAL 14 HA -0.20 0.01 0.39 -0.75 4.13 3.57 2khqA12 VAL 14 HB -0.21 0.06 0.05 -0.04 2.12 1.99 2khqA12 VAL 14 HG13 -0.10 -0.03 -0.06 -0.04 0.97 0.75 2khqA12 VAL 14 HG23 -0.11 0.03 -0.00 -0.04 0.95 0.83 2khqA12 ASN 15 H -0.53 0.35 -0.30 -0.55 8.53 7.50 2khqA12 ASN 15 HA -0.25 0.08 0.55 -0.75 4.76 4.38 2khqA12 ASN 15 HB2 -0.87 0.16 0.24 -0.04 2.88 2.37 2khqA12 ASN 15 HB3 -0.43 -0.10 0.00 -0.04 2.79 2.23 2khqA12 ASN 15 HD21 -0.73 0.66 0.22 -0.04 7.03 7.13 2khqA12 ASN 15 HD22 -0.16 -0.10 0.01 -0.04 7.74 7.45 2khqA12 LYS 16 H -0.71 0.54 0.20 -0.55 8.42 7.90 2khqA12 LYS 16 HA -0.23 0.06 0.89 -0.75 4.32 4.29 2khqA12 LYS 16 HB2 -0.53 -0.00 0.16 -0.04 1.87 1.45 2khqA12 LYS 16 HB3 -0.21 -0.08 -0.03 -0.04 1.79 1.43 2khqA12 LYS 16 HG2 -0.13 -0.04 -0.04 -0.04 1.46 1.21 2khqA12 LYS 16 HG3 -0.26 0.05 -0.20 -0.04 1.46 1.01 2khqA12 LYS 16 HD2 -0.81 0.03 0.11 -0.04 1.69 0.97 2khqA12 LYS 16 HD3 -0.72 -0.04 0.05 -0.04 1.68 0.92 2khqA12 LYS 16 HE2 -0.32 0.01 -0.06 -0.04 2.99 2.58 2khqA12 LYS 16 HE3 -1.23 0.03 -0.05 -0.04 2.99 1.70 2khqA12 LEU 17 H -0.24 0.06 0.05 -0.55 8.37 7.69 2khqA12 LEU 17 HA -0.51 0.09 0.56 -0.75 4.35 3.73 2khqA12 LEU 17 HB2 -0.56 0.25 -0.22 -0.04 1.64 1.07 2khqA12 LEU 17 HB3 -0.32 0.05 0.04 -0.04 1.64 1.36 2khqA12 LEU 17 HG -0.24 -0.08 -0.16 -0.04 1.64 1.12 2khqA12 LEU 17 HD13 -0.37 -0.03 0.03 -0.04 0.93 0.52 2khqA12 LEU 17 HD23 -0.21 0.01 -0.01 -0.04 0.89 0.63 2khqA12 PRO 18 HA -0.21 0.15 0.58 -0.51 4.44 4.46 2khqA12 PRO 18 HB2 -0.48 0.03 0.05 -0.04 2.28 1.84 2khqA12 PRO 18 HB3 -0.24 0.02 0.12 -0.04 2.02 1.88 2khqA12 PRO 18 HG2 -0.43 0.08 0.06 -0.04 2.03 1.70 2khqA12 PRO 18 HG3 -0.25 0.06 0.06 -0.04 2.03 1.86 2khqA12 PRO 18 HD2 -0.43 0.10 0.19 -0.04 3.68 3.50 2khqA12 PRO 18 HD3 -0.29 0.28 0.15 -0.04 3.65 3.75 2khqA12 HIS 19 H -0.22 -0.04 -0.30 -0.55 8.41 7.30 2khqA12 HIS 19 HA -0.06 0.20 0.66 -0.75 4.63 4.68 2khqA12 HIS 19 HB2 -0.12 -0.02 0.04 -0.04 3.26 3.13 2khqA12 HIS 19 HB3 -0.06 0.00 0.13 -0.04 3.20 3.23 2khqA12 HIS 19 HD2 -0.06 0.00 -0.02 -0.04 6.97 6.85 2khqA12 HIS 19 HE1 -0.11 0.06 0.04 -0.04 7.75 7.70 2khqA12 VAL 20 H -0.07 0.21 -0.36 -0.55 8.24 7.48 2khqA12 VAL 20 HA 0.03 0.20 0.90 -0.75 4.13 4.51 2khqA12 VAL 20 HB 0.07 -0.12 0.06 -0.04 2.12 2.08 2khqA12 VAL 20 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.73 2khqA12 VAL 20 HG23 -0.02 0.01 -0.28 -0.04 0.95 0.61 2khqA12 SER 21 H 0.06 0.08 0.15 -0.55 8.46 8.19 2khqA12 SER 21 HA 0.02 0.29 0.72 -0.75 4.49 4.77 2khqA12 SER 21 HB2 0.07 -0.12 0.11 -0.04 3.95 3.96 2khqA12 SER 21 HB3 0.04 -0.02 0.17 -0.04 3.93 4.08 2khqA12 GLU 22 H 0.04 0.24 0.18 -0.55 8.60 8.51 2khqA12 GLU 22 HA 0.05 0.16 0.39 -0.75 4.29 4.13 2khqA12 GLU 22 HB2 0.04 0.05 0.08 -0.04 2.09 2.23 2khqA12 GLU 22 HB3 0.03 0.09 0.14 -0.04 1.99 2.21 2khqA12 GLU 22 HG2 0.04 -0.04 0.11 -0.04 2.34 2.41 2khqA12 GLU 22 HG3 0.05 0.01 -0.15 -0.04 2.34 2.20 2khqA12 SER 23 H 0.08 0.08 -0.23 -0.55 8.46 7.83 2khqA12 SER 23 HA 0.09 0.12 0.44 -0.75 4.49 4.40 2khqA12 SER 23 HB2 0.17 0.07 -0.01 -0.04 3.95 4.13 2khqA12 SER 23 HB3 0.09 0.06 0.08 -0.04 3.93 4.11 2khqA12 THR 24 H 0.14 0.12 -0.29 -0.55 8.28 7.70 2khqA12 THR 24 HA 0.29 0.06 0.38 -0.75 4.39 4.36 2khqA12 THR 24 HB 0.14 0.18 0.04 -0.04 4.32 4.64 2khqA12 THR 24 HG23 0.25 0.02 -0.02 -0.04 1.22 1.42 2khqA12 LYS 25 H 0.14 0.34 -0.29 -0.55 8.42 8.06 2khqA12 LYS 25 HA 0.08 0.07 0.42 -0.75 4.32 4.14 2khqA12 LYS 25 HB2 0.09 0.15 0.15 -0.04 1.87 2.23 2khqA12 LYS 25 HB3 0.12 -0.01 0.02 -0.04 1.79 1.88 2khqA12 LYS 25 HG2 0.16 0.04 -0.04 -0.04 1.46 1.58 2khqA12 LYS 25 HG3 0.08 0.12 -0.08 -0.04 1.46 1.54 2khqA12 LYS 25 HD2 -0.00 0.09 -0.08 -0.04 1.69 1.65 2khqA12 LYS 25 HD3 0.04 -0.07 -0.00 -0.04 1.68 1.61 2khqA12 LYS 25 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 2khqA12 LYS 25 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2khqA12 ARG 26 H 0.11 0.51 -0.19 -0.55 8.46 8.34 2khqA12 ARG 26 HA 0.09 0.01 0.35 -0.75 4.34 4.04 2khqA12 ARG 26 HB2 0.02 0.15 0.16 -0.04 1.90 2.19 2khqA12 ARG 26 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 2khqA12 ARG 26 HG2 0.06 -0.03 0.03 -0.04 1.67 1.68 2khqA12 ARG 26 HG3 0.07 0.40 0.13 -0.04 1.67 2.23 2khqA12 ARG 26 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 2khqA12 ARG 26 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 2khqA12 HIS 27 H 0.21 0.41 -0.29 -0.55 8.41 8.20 2khqA12 HIS 27 HA 0.14 0.02 0.48 -0.75 4.63 4.51 2khqA12 HIS 27 HB2 0.08 0.21 0.20 -0.04 3.26 3.71 2khqA12 HIS 27 HB3 0.22 -0.03 -0.03 -0.04 3.20 3.32 2khqA12 HIS 27 HD2 0.16 -0.01 0.02 -0.04 6.97 7.10 2khqA12 HIS 27 HE1 0.09 -0.03 -0.06 -0.04 7.75 7.70 2khqA12 TYR 28 H 0.12 0.55 -0.04 -0.55 8.29 8.37 2khqA12 TYR 28 HA -0.04 0.01 0.41 -0.75 4.56 4.18 2khqA12 TYR 28 HB2 -0.84 0.11 0.19 -0.04 3.06 2.48 2khqA12 TYR 28 HB3 -0.78 -0.02 0.01 -0.04 2.98 2.14 2khqA12 TYR 28 HD2 -0.59 0.19 0.04 -0.04 7.15 6.75 2khqA12 TYR 28 HE2 -0.12 -0.02 -0.02 -0.04 6.85 6.66 2khqA12 GLU 29 H 0.12 0.77 -0.10 -0.55 8.60 8.84 2khqA12 GLU 29 HA 0.35 0.02 0.47 -0.75 4.29 4.37 2khqA12 GLU 29 HB2 0.15 0.06 0.09 -0.04 2.09 2.35 2khqA12 GLU 29 HB3 0.21 -0.04 0.01 -0.04 1.99 2.13 2khqA12 GLU 29 HG2 0.29 -0.04 0.01 -0.04 2.34 2.57 2khqA12 GLU 29 HG3 0.13 0.14 0.04 -0.04 2.34 2.60 2khqA12 SER 30 H 0.17 0.59 -0.19 -0.55 8.46 8.48 2khqA12 SER 30 HA 0.19 0.02 0.53 -0.75 4.49 4.48 2khqA12 SER 30 HB2 0.17 0.11 0.20 -0.04 3.95 4.39 2khqA12 SER 30 HB3 0.23 -0.07 0.04 -0.04 3.93 4.10 2khqA12 ALA 31 H 0.23 0.57 -0.18 -0.55 8.40 8.48 2khqA12 ALA 31 HA 0.17 0.01 0.49 -0.75 4.34 4.26 2khqA12 ALA 31 HB3 0.18 0.05 0.13 -0.04 1.41 1.73 2khqA12 TYR 32 H 0.39 0.77 -0.03 -0.55 8.29 8.87 2khqA12 TYR 32 HA 0.01 -0.03 0.35 -0.75 4.56 4.14 2khqA12 TYR 32 HB2 0.47 0.02 0.11 -0.04 3.06 3.62 2khqA12 TYR 32 HB3 0.26 0.09 0.23 -0.04 2.98 3.52 2khqA12 TYR 32 HD2 0.20 0.02 0.03 -0.04 7.15 7.36 2khqA12 TYR 32 HE2 0.02 -0.01 -0.16 -0.04 6.85 6.65 2khqA12 LYS 33 H 0.19 0.62 -0.23 -0.55 8.42 8.45 2khqA12 LYS 33 HA -0.23 0.03 0.39 -0.75 4.32 3.77 2khqA12 LYS 33 HB2 -0.06 -0.04 0.06 -0.04 1.87 1.79 2khqA12 LYS 33 HB3 0.06 0.03 0.11 -0.04 1.79 1.95 2khqA12 LYS 33 HG2 0.11 0.14 0.25 -0.04 1.46 1.91 2khqA12 LYS 33 HG3 -0.21 -0.01 -0.09 -0.04 1.46 1.11 2khqA12 LYS 33 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.58 2khqA12 LYS 33 HD3 0.08 -0.00 -0.04 -0.04 1.68 1.67 2khqA12 LYS 33 HE2 0.14 -0.06 0.10 -0.04 2.99 3.13 2khqA12 LYS 33 HE3 -0.01 0.00 0.01 -0.04 2.99 2.94 2khqA12 HIS 34 H 0.21 0.45 -0.26 -0.55 8.41 8.26 2khqA12 HIS 34 HA 0.21 0.07 0.62 -0.75 4.63 4.78 2khqA12 HIS 34 HB2 0.30 0.15 0.18 -0.04 3.26 3.85 2khqA12 HIS 34 HB3 0.45 -0.06 0.01 -0.04 3.20 3.56 2khqA12 HIS 34 HD2 0.22 -0.02 0.02 -0.04 6.97 7.14 2khqA12 HIS 34 HE1 0.20 -0.03 -0.02 -0.04 7.75 7.85 2khqA12 ILE 35 H 0.15 0.64 -0.10 -0.55 8.25 8.39 2khqA12 ILE 35 HA -0.09 -0.01 0.55 -0.75 4.18 3.87 2khqA12 ILE 35 HB -0.14 0.16 0.19 -0.04 1.89 2.05 2khqA12 ILE 35 HG12 -0.29 -0.08 -0.01 -0.04 1.49 1.08 2khqA12 ILE 35 HG13 -0.09 0.30 0.01 -0.04 1.21 1.39 2khqA12 ILE 35 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2khqA12 ILE 35 HD13 -0.88 -0.03 -0.12 -0.04 0.88 -0.19 2khqA12 LYS 36 H -0.15 0.72 -0.07 -0.55 8.42 8.35 2khqA12 LYS 36 HA -0.03 0.14 0.26 -0.75 4.32 3.95 2khqA12 LYS 36 HB2 -0.46 -0.03 0.10 -0.04 1.87 1.43 2khqA12 LYS 36 HB3 -0.24 0.10 0.10 -0.04 1.79 1.71 2khqA12 LYS 36 HG2 -0.08 0.00 -0.13 -0.04 1.46 1.21 2khqA12 LYS 36 HG3 -0.09 0.05 0.10 -0.04 1.46 1.48 2khqA12 LYS 36 HD2 -0.15 0.00 -0.02 -0.04 1.69 1.48 2khqA12 LYS 36 HD3 -0.07 -0.03 -0.00 -0.04 1.68 1.54 2khqA12 LYS 36 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.87 2khqA12 LYS 36 HE3 -0.68 0.02 -0.03 -0.04 2.99 2.26 2khqA12 ASP 37 H 0.05 0.15 -0.73 -0.55 8.40 7.32 2khqA12 ASP 37 HA -0.01 0.02 0.39 -0.75 4.63 4.28 2khqA12 ASP 37 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 2khqA12 ASP 37 HB3 0.27 0.12 0.21 -0.04 2.70 3.26 2khqA12 HIS 38 H 0.21 0.43 -0.18 -0.55 8.41 8.33 2khqA12 HIS 38 HA -0.15 0.11 0.72 -0.75 4.63 4.56 2khqA12 HIS 38 HB2 -0.26 0.06 0.18 -0.04 3.26 3.21 2khqA12 HIS 38 HB3 -0.90 -0.08 -0.01 -0.04 3.20 2.17 2khqA12 HIS 38 HD2 0.27 0.08 -0.01 -0.04 6.97 7.27 2khqA12 HIS 38 HE1 0.06 0.01 -0.08 -0.04 7.75 7.69 2khqA12 PHE 39 H 0.06 0.76 0.03 -0.55 8.34 8.63 2khqA12 PHE 39 HA 0.10 0.12 0.89 -0.75 4.62 4.98 2khqA12 PHE 39 HB2 0.12 0.05 0.19 -0.04 3.15 3.47 2khqA12 PHE 39 HB3 0.12 -0.16 0.10 -0.04 3.06 3.08 2khqA12 PHE 39 HD2 0.00 0.03 0.02 -0.04 7.28 7.30 2khqA12 PHE 39 HE2 -0.11 -0.02 -0.03 -0.04 7.38 7.18 2khqA12 PHE 39 HZ 0.06 -0.06 -0.25 -0.04 7.32 7.02 2khqA12 ARG 40 H 0.11 0.25 -0.11 -0.55 8.46 8.16 2khqA12 ARG 40 HA 0.03 0.26 0.38 -0.75 4.34 4.25 2khqA12 ARG 40 HB2 0.00 -0.10 0.07 -0.04 1.90 1.83 2khqA12 ARG 40 HB3 -0.08 -0.03 0.04 -0.04 1.80 1.69 2khqA12 ARG 40 HG2 -0.02 0.39 0.08 -0.04 1.67 2.08 2khqA12 ARG 40 HG3 -0.00 0.01 -0.03 -0.04 1.67 1.60 2khqA12 ARG 40 HD2 -0.06 -0.05 0.02 -0.04 3.22 3.08 2khqA12 ARG 40 HD3 -0.04 0.03 0.03 -0.04 3.22 3.20 2khqA12 HIS 41 H 0.35 0.07 -0.25 -0.55 8.41 8.02 2khqA12 HIS 41 HA 0.09 0.06 0.36 -0.75 4.63 4.38 2khqA12 HIS 41 HB2 0.06 -0.04 0.15 -0.04 3.26 3.39 2khqA12 HIS 41 HB3 0.05 0.16 -0.01 -0.04 3.20 3.36 2khqA12 HIS 41 HD2 0.06 -0.05 -0.10 -0.04 6.97 6.84 2khqA12 HIS 41 HE1 0.03 0.01 -0.00 -0.04 7.75 7.75 2khqA12 LYS 42 H 0.24 0.23 -0.12 -0.55 8.42 8.21 2khqA12 LYS 42 HA 0.05 0.18 0.77 -0.75 4.32 4.56 2khqA12 LYS 42 HB2 0.32 -0.04 0.06 -0.04 1.87 2.17 2khqA12 LYS 42 HB3 0.07 -0.00 0.00 -0.04 1.79 1.82 2khqA12 LYS 42 HG2 -0.08 0.04 -0.21 -0.04 1.46 1.17 2khqA12 LYS 42 HG3 0.02 -0.09 0.07 -0.04 1.46 1.42 2khqA12 LYS 42 HD2 0.45 -0.02 0.03 -0.04 1.69 2.11 2khqA12 LYS 42 HD3 0.14 0.09 0.07 -0.04 1.68 1.95 2khqA12 LYS 42 HE2 0.14 -0.07 -0.03 -0.04 2.99 2.99 2khqA12 LYS 42 HE3 0.16 0.03 0.02 -0.04 2.99 3.15 2khqA12 LEU 43 H -0.01 0.18 0.13 -0.55 8.37 8.12 2khqA12 LEU 43 HA 0.03 0.14 0.40 -0.75 4.35 4.17 2khqA12 LEU 43 HB2 -0.02 -0.03 0.00 -0.04 1.64 1.54 2khqA12 LEU 43 HB3 -0.01 0.00 0.02 -0.04 1.64 1.62 2khqA12 LEU 43 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 2khqA12 LEU 43 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 2khqA12 LEU 43 HD23 0.01 0.01 -0.26 -0.04 0.89 0.60 2khqA12 LEU 44 H -0.03 0.60 0.23 -0.55 8.37 8.62 2khqA12 LEU 44 HA -0.09 0.03 0.39 -0.75 4.35 3.93 2khqA12 LEU 44 HB2 -0.35 0.06 0.02 -0.04 1.64 1.32 2khqA12 LEU 44 HB3 -0.28 0.02 0.11 -0.04 1.64 1.45 2khqA12 LEU 44 HG -0.44 0.01 -0.25 -0.04 1.64 0.92 2khqA12 LEU 44 HD13 -0.80 -0.01 0.00 -0.04 0.93 0.09 2khqA12 LEU 44 HD23 -1.67 0.02 -0.07 -0.04 0.89 -0.87 2khqA12 LYS 45 H -0.06 0.13 -0.14 -0.55 8.42 7.80 2khqA12 LYS 45 HA -0.07 0.17 0.67 -0.75 4.32 4.34 2khqA12 LYS 45 HB2 -0.04 0.03 0.20 -0.04 1.87 2.02 2khqA12 LYS 45 HB3 -0.00 0.11 0.11 -0.04 1.79 1.96 2khqA12 LYS 45 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 2khqA12 LYS 45 HG3 -0.03 -0.01 -0.26 -0.04 1.46 1.13 2khqA12 LYS 45 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 2khqA12 LYS 45 HD3 0.01 0.10 0.05 -0.04 1.68 1.80 2khqA12 LYS 45 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2khqA12 LYS 45 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2khqA12 ASP 46 H -0.10 0.34 -0.90 -0.55 8.40 7.19 2khqA12 ASP 46 HA -0.07 0.22 0.67 -0.75 4.63 4.70 2khqA12 ASP 46 HB2 -0.04 -0.06 -0.03 -0.04 2.71 2.53 2khqA12 ASP 46 HB3 -0.05 0.04 0.06 -0.04 2.70 2.70 2khqA12 ILE 47 H -0.21 0.18 -0.34 -0.55 8.25 7.33 2khqA12 ILE 47 HA -0.37 0.07 0.75 -0.75 4.18 3.87 2khqA12 ILE 47 HB -0.54 0.02 0.15 -0.04 1.89 1.48 2khqA12 ILE 47 HG12 -0.36 0.13 0.01 -0.04 1.49 1.23 2khqA12 ILE 47 HG13 -0.93 -0.03 0.02 -0.04 1.21 0.23 2khqA12 ILE 47 HG23 -0.77 0.01 -0.09 -0.04 0.93 0.04 2khqA12 ILE 47 HD13 -0.84 -0.01 -0.13 -0.04 0.88 -0.14 2khqA12 LYS 48 H -0.09 0.18 0.16 -0.55 8.42 8.12 2khqA12 LYS 48 HA -0.12 0.24 0.58 -0.75 4.32 4.27 2khqA12 LYS 48 HB2 0.03 -0.14 0.14 -0.04 1.87 1.86 2khqA12 LYS 48 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 2khqA12 LYS 48 HG2 -0.04 0.09 0.02 -0.04 1.46 1.49 2khqA12 LYS 48 HG3 -0.02 0.11 0.05 -0.04 1.46 1.57 2khqA12 LYS 48 HD2 0.04 -0.04 0.06 -0.04 1.69 1.71 2khqA12 LYS 48 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2khqA12 LYS 48 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 2khqA12 LYS 48 HE3 0.02 0.06 0.04 -0.04 2.99 3.07 2khqA12 ARG 49 H -0.08 0.27 0.21 -0.55 8.46 8.31 2khqA12 ARG 49 HA -0.04 0.09 0.57 -0.75 4.34 4.21 2khqA12 ARG 49 HB2 0.05 0.12 0.16 -0.04 1.90 2.19 2khqA12 ARG 49 HB3 -0.06 0.11 0.11 -0.04 1.80 1.93 2khqA12 ARG 49 HG2 -0.04 -0.10 0.18 -0.04 1.67 1.67 2khqA12 ARG 49 HG3 0.02 0.02 -0.03 -0.04 1.67 1.64 2khqA12 ARG 49 HD2 0.10 0.01 -0.01 -0.04 3.22 3.27 2khqA12 ARG 49 HD3 -0.10 0.09 0.01 -0.04 3.22 3.18 2khqA12 THR 50 H 0.01 0.08 -0.07 -0.55 8.28 7.76 2khqA12 THR 50 HA 0.05 0.17 0.52 -0.75 4.39 4.37 2khqA12 THR 50 HB 0.04 0.06 0.02 -0.04 4.32 4.39 2khqA12 THR 50 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 2khqA12 GLU 51 H 0.08 0.06 -0.32 -0.55 8.60 7.88 2khqA12 GLU 51 HA 0.16 0.11 0.50 -0.75 4.29 4.31 2khqA12 GLU 51 HB2 0.26 0.12 0.11 -0.04 2.09 2.53 2khqA12 GLU 51 HB3 0.44 0.06 0.07 -0.04 1.99 2.51 2khqA12 GLU 51 HG2 0.10 -0.13 0.09 -0.04 2.34 2.35 2khqA12 GLU 51 HG3 0.19 0.05 0.11 -0.04 2.34 2.65 2khqA12 TYR 52 H 0.20 0.41 -0.24 -0.55 8.29 8.11 2khqA12 TYR 52 HA 0.19 0.02 0.42 -0.75 4.56 4.44 2khqA12 TYR 52 HB2 -0.12 0.02 0.06 -0.04 3.06 2.98 2khqA12 TYR 52 HB3 -0.04 0.30 0.14 -0.04 2.98 3.34 2khqA12 TYR 52 HD2 -0.00 0.13 -0.09 -0.04 7.15 7.15 2khqA12 TYR 52 HE2 0.07 0.01 -0.10 -0.04 6.85 6.78 2khqA12 GLN 53 H 0.11 0.34 -0.32 -0.55 8.47 8.05 2khqA12 GLN 53 HA -0.09 0.03 0.53 -0.75 4.36 4.07 2khqA12 GLN 53 HB2 0.02 0.10 0.19 -0.04 2.15 2.42 2khqA12 GLN 53 HB3 0.03 0.22 0.21 -0.04 2.02 2.43 2khqA12 GLN 53 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.35 2khqA12 GLN 53 HG3 -0.03 -0.03 -0.18 -0.04 2.39 2.11 2khqA12 GLN 53 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 2khqA12 GLN 53 HE22 -0.07 -0.00 -0.01 -0.04 7.69 7.56 2khqA12 LYS 54 H 0.08 0.37 -0.22 -0.55 8.42 8.10 2khqA12 LYS 54 HA 0.03 0.02 0.43 -0.75 4.32 4.04 2khqA12 LYS 54 HB2 0.15 0.14 0.15 -0.04 1.87 2.26 2khqA12 LYS 54 HB3 0.10 -0.02 0.09 -0.04 1.79 1.91 2khqA12 LYS 54 HG2 0.04 -0.04 0.06 -0.04 1.46 1.48 2khqA12 LYS 54 HG3 0.08 0.31 0.23 -0.04 1.46 2.04 2khqA12 LYS 54 HD2 0.10 -0.01 0.06 -0.04 1.69 1.80 2khqA12 LYS 54 HD3 0.06 -0.00 0.03 -0.04 1.68 1.72 2khqA12 LYS 54 HE2 0.07 -0.08 -0.23 -0.04 2.99 2.71 2khqA12 LYS 54 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2khqA12 PHE 55 H 0.17 0.45 -0.23 -0.55 8.34 8.18 2khqA12 PHE 55 HA -0.49 0.05 0.45 -0.75 4.62 3.87 2khqA12 PHE 55 HB2 -0.08 0.02 0.10 -0.04 3.15 3.15 2khqA12 PHE 55 HB3 -0.04 0.13 0.20 -0.04 3.06 3.30 2khqA12 PHE 55 HD2 -0.59 0.03 -0.04 -0.04 7.28 6.64 2khqA12 PHE 55 HE2 -0.02 0.03 -0.24 -0.04 7.38 7.11 2khqA12 PHE 55 HZ -0.07 0.03 -0.09 -0.04 7.32 7.15 2khqA12 LEU 56 H -0.13 0.64 -0.06 -0.55 8.37 8.28 2khqA12 LEU 56 HA -0.35 -0.01 0.43 -0.75 4.35 3.67 2khqA12 LEU 56 HB2 -0.21 0.11 0.23 -0.04 1.64 1.73 2khqA12 LEU 56 HB3 -0.17 -0.06 0.09 -0.04 1.64 1.47 2khqA12 LEU 56 HG -0.77 0.18 0.08 -0.04 1.64 1.09 2khqA12 LEU 56 HD13 -0.42 -0.00 -0.02 -0.04 0.93 0.44 2khqA12 LEU 56 HD23 -0.28 -0.03 -0.04 -0.04 0.89 0.51 2khqA12 ASN 57 H -0.08 0.61 -0.16 -0.55 8.53 8.36 2khqA12 ASN 57 HA 0.02 0.03 0.41 -0.75 4.76 4.47 2khqA12 ASN 57 HB2 -0.06 0.20 0.18 -0.04 2.88 3.16 2khqA12 ASN 57 HB3 -0.02 0.05 0.15 -0.04 2.79 2.93 2khqA12 ASN 57 HD21 -0.11 0.00 -0.02 -0.04 7.03 6.86 2khqA12 ASN 57 HD22 -0.23 -0.03 -0.01 -0.04 7.74 7.43 2khqA12 GLU 58 H -0.04 0.54 -0.13 -0.55 8.60 8.43 2khqA12 GLU 58 HA 0.02 0.04 0.43 -0.75 4.29 4.01 2khqA12 GLU 58 HB2 0.09 0.01 0.14 -0.04 2.09 2.29 2khqA12 GLU 58 HB3 0.02 0.11 0.16 -0.04 1.99 2.24 2khqA12 GLU 58 HG2 0.06 -0.02 -0.19 -0.04 2.34 2.15 2khqA12 GLU 58 HG3 0.06 -0.03 0.05 -0.04 2.34 2.37 2khqA12 TYR 59 H -0.14 0.48 -0.20 -0.55 8.29 7.88 2khqA12 TYR 59 HA -0.19 0.03 0.42 -0.75 4.56 4.05 2khqA12 TYR 59 HB2 -0.79 0.15 0.14 -0.04 3.06 2.52 2khqA12 TYR 59 HB3 -0.40 0.04 0.12 -0.04 2.98 2.70 2khqA12 TYR 59 HD2 -0.58 0.02 -0.12 -0.04 7.15 6.44 2khqA12 TYR 59 HE2 -0.45 -0.04 -0.32 -0.04 6.85 6.01 2khqA12 GLY 60 H 0.01 0.65 -0.19 -0.55 8.43 8.35 2khqA12 GLY 60 HA2 0.04 0.05 0.48 -0.51 4.01 4.07 2khqA12 GLY 60 HA3 0.05 0.27 0.31 -0.51 4.01 4.13 2khqA12 LEU 61 H -0.00 0.33 -0.48 -0.55 8.37 7.67 2khqA12 LEU 61 HA -0.01 -0.02 0.79 -0.75 4.35 4.36 2khqA12 LEU 61 HB2 -0.00 0.16 0.14 -0.04 1.64 1.90 2khqA12 LEU 61 HB3 0.00 -0.07 0.13 -0.04 1.64 1.65 2khqA12 LEU 61 HG 0.08 0.47 0.13 -0.04 1.64 2.27 2khqA12 LEU 61 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 2khqA12 LEU 61 HD23 0.09 -0.05 -0.01 -0.04 0.89 0.88 2khqA12 THR 62 H -0.09 0.20 -0.26 -0.55 8.28 7.58 2khqA12 THR 62 HA -0.16 0.16 0.86 -0.75 4.39 4.49 2khqA12 THR 62 HB -0.33 -0.07 0.04 -0.04 4.32 3.92 2khqA12 THR 62 HG23 -0.05 -0.00 -0.06 -0.04 1.22 1.06 2khqA12 HIS 63 H -0.13 0.40 0.18 -0.55 8.41 8.32 2khqA12 HIS 63 HA -0.16 0.16 0.97 -0.75 4.63 4.84 2khqA12 HIS 63 HB2 -0.69 0.12 0.05 -0.04 3.26 2.70 2khqA12 HIS 63 HB3 -0.21 -0.16 0.08 -0.04 3.20 2.86 2khqA12 HIS 63 HD2 -0.12 -0.06 0.00 -0.04 6.97 6.74 2khqA12 HIS 63 HE1 -0.29 0.01 -0.05 -0.04 7.75 7.38 2khqA12 SER 64 H 0.05 0.08 0.17 -0.55 8.46 8.21 2khqA12 SER 64 HA 0.04 0.38 0.44 -0.75 4.49 4.59 2khqA12 SER 64 HB2 0.07 -0.15 0.11 -0.04 3.95 3.95 2khqA12 SER 64 HB3 0.07 -0.00 0.21 -0.04 3.93 4.16 2khqA12 TYR 65 H 0.15 0.35 0.24 -0.55 8.29 8.48 2khqA12 TYR 65 HA 0.01 0.11 0.37 -0.75 4.56 4.30 2khqA12 TYR 65 HB2 -0.01 0.15 0.13 -0.04 3.06 3.28 2khqA12 TYR 65 HB3 0.00 -0.04 0.15 -0.04 2.98 3.06 2khqA12 TYR 65 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 2khqA12 TYR 65 HE2 -0.00 0.05 0.01 -0.04 6.85 6.87 2khqA12 GLU 66 H 0.12 0.14 -0.06 -0.55 8.60 8.25 2khqA12 GLU 66 HA -0.13 0.13 0.49 -0.75 4.29 4.02 2khqA12 GLU 66 HB2 0.07 -0.01 0.07 -0.04 2.09 2.19 2khqA12 GLU 66 HB3 0.03 0.04 -0.02 -0.04 1.99 2.00 2khqA12 GLU 66 HG2 0.04 0.03 0.03 -0.04 2.34 2.39 2khqA12 GLU 66 HG3 0.13 0.00 0.03 -0.04 2.34 2.46 2khqA12 THR 67 H 0.07 0.07 -0.48 -0.55 8.28 7.39 2khqA12 THR 67 HA 0.16 0.08 0.44 -0.75 4.39 4.32 2khqA12 THR 67 HB 0.18 0.18 0.00 -0.04 4.32 4.64 2khqA12 THR 67 HG23 0.22 0.01 -0.01 -0.04 1.22 1.41 2khqA12 ILE 68 H 0.08 0.61 -0.13 -0.55 8.25 8.26 2khqA12 ILE 68 HA -0.05 0.06 0.43 -0.75 4.18 3.86 2khqA12 ILE 68 HB 0.24 0.10 -0.12 -0.04 1.89 2.07 2khqA12 ILE 68 HG12 -0.11 -0.05 -0.19 -0.04 1.49 1.10 2khqA12 ILE 68 HG13 -0.12 -0.02 0.01 -0.04 1.21 1.03 2khqA12 ILE 68 HG23 -0.06 0.03 -0.02 -0.04 0.93 0.84 2khqA12 ILE 68 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 2khqA12 ARG 69 H -0.23 0.55 -0.21 -0.55 8.46 8.02 2khqA12 ARG 69 HA -0.23 0.03 0.43 -0.75 4.34 3.81 2khqA12 ARG 69 HB2 -0.67 0.08 0.10 -0.04 1.90 1.37 2khqA12 ARG 69 HB3 -0.27 -0.01 0.15 -0.04 1.80 1.62 2khqA12 ARG 69 HG2 -0.16 0.00 -0.19 -0.04 1.67 1.28 2khqA12 ARG 69 HG3 -0.19 -0.02 0.02 -0.04 1.67 1.43 2khqA12 ARG 69 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.10 2khqA12 ARG 69 HD3 -0.28 0.00 -0.03 -0.04 3.22 2.87 2khqA12 LYS 70 H -0.17 0.60 -0.24 -0.55 8.42 8.05 2khqA12 LYS 70 HA -0.42 0.02 0.43 -0.75 4.32 3.60 2khqA12 LYS 70 HB2 -0.11 0.34 0.25 -0.04 1.87 2.30 2khqA12 LYS 70 HB3 -0.22 0.00 0.00 -0.04 1.79 1.54 2khqA12 LYS 70 HG2 -0.32 -0.04 0.00 -0.04 1.46 1.06 2khqA12 LYS 70 HG3 -0.44 -0.03 0.03 -0.04 1.46 0.98 2khqA12 LYS 70 HD2 -0.12 -0.02 -0.00 -0.04 1.69 1.50 2khqA12 LYS 70 HD3 -0.17 -0.02 -0.00 -0.04 1.68 1.44 2khqA12 LYS 70 HE2 -0.05 0.24 0.00 -0.04 2.99 3.13 2khqA12 LYS 70 HE3 -0.09 -0.05 -0.04 -0.04 2.99 2.78 2khqA12 LEU 71 H -0.19 0.59 -0.19 -0.55 8.37 8.03 2khqA12 LEU 71 HA 0.00 -0.00 0.39 -0.75 4.35 3.98 2khqA12 LEU 71 HB2 -0.35 0.04 0.10 -0.04 1.64 1.39 2khqA12 LEU 71 HB3 -0.34 0.10 0.20 -0.04 1.64 1.57 2khqA12 LEU 71 HG -0.06 -0.02 -0.36 -0.04 1.64 1.16 2khqA12 LEU 71 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2khqA12 LEU 71 HD23 -1.15 0.00 -0.05 -0.04 0.89 -0.35 2khqA12 ASN 72 H -0.16 0.79 -0.15 -0.55 8.53 8.47 2khqA12 ASN 72 HA 0.14 -0.04 0.33 -0.75 4.76 4.43 2khqA12 ASN 72 HB2 -0.08 0.07 0.07 -0.04 2.88 2.90 2khqA12 ASN 72 HB3 -0.08 0.12 0.09 -0.04 2.79 2.87 2khqA12 ASN 72 HD21 -0.04 0.01 -0.12 -0.04 7.03 6.84 2khqA12 ASN 72 HD22 0.02 0.02 -0.17 -0.04 7.74 7.57 2khqA12 SER 73 H -0.19 0.54 -0.37 -0.55 8.46 7.90 2khqA12 SER 73 HA 0.00 -0.01 0.37 -0.75 4.49 4.10 2khqA12 SER 73 HB2 -0.35 0.16 0.17 -0.04 3.95 3.89 2khqA12 SER 73 HB3 -0.05 -0.07 0.04 -0.04 3.93 3.81 2khqA12 TYR 74 H -0.26 0.56 -0.17 -0.55 8.29 7.88 2khqA12 TYR 74 HA 0.31 0.03 0.41 -0.75 4.56 4.56 2khqA12 TYR 74 HB2 0.20 0.11 0.17 -0.04 3.06 3.50 2khqA12 TYR 74 HB3 0.40 -0.05 0.02 -0.04 2.98 3.31 2khqA12 TYR 74 HD2 -0.02 -0.03 -0.05 -0.04 7.15 7.01 2khqA12 TYR 74 HE2 -0.10 -0.04 -0.13 -0.04 6.85 6.53 2khqA12 ILE 75 H 0.26 0.61 -0.06 -0.55 8.25 8.51 2khqA12 ILE 75 HA 0.29 0.02 0.36 -0.75 4.18 4.10 2khqA12 ILE 75 HB 0.27 0.09 0.08 -0.04 1.89 2.28 2khqA12 ILE 75 HG12 0.04 -0.04 -0.02 -0.04 1.49 1.43 2khqA12 ILE 75 HG13 0.21 0.22 0.05 -0.04 1.21 1.64 2khqA12 ILE 75 HG23 0.16 -0.02 -0.09 -0.04 0.93 0.93 2khqA12 ILE 75 HD13 0.34 -0.01 -0.08 -0.04 0.88 1.09 2khqA12 ARG 76 H 0.13 0.69 -0.12 -0.55 8.46 8.61 2khqA12 ARG 76 HA 0.06 -0.05 0.47 -0.75 4.34 4.06 2khqA12 ARG 76 HB2 0.07 0.11 0.13 -0.04 1.90 2.18 2khqA12 ARG 76 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 2khqA12 ARG 76 HG2 0.05 -0.08 0.02 -0.04 1.67 1.62 2khqA12 ARG 76 HG3 0.11 0.22 0.08 -0.04 1.67 2.05 2khqA12 ARG 76 HD2 0.06 -0.04 -0.07 -0.04 3.22 3.13 2khqA12 ARG 76 HD3 0.04 -0.01 -0.12 -0.04 3.22 3.09 2khqA12 ASN 77 H 0.11 0.58 -0.23 -0.55 8.53 8.44 2khqA12 ASN 77 HA 0.11 -0.00 0.35 -0.75 4.76 4.47 2khqA12 ASN 77 HB2 0.27 0.12 0.16 -0.04 2.88 3.39 2khqA12 ASN 77 HB3 0.42 0.12 0.15 -0.04 2.79 3.45 2khqA12 ASN 77 HD21 0.22 -0.04 0.11 -0.04 7.03 7.29 2khqA12 ASN 77 HD22 0.31 -0.00 0.02 -0.04 7.74 8.02 2khqA12 ALA 78 H -0.33 0.43 -0.34 -0.55 8.40 7.60 2khqA12 ALA 78 HA -1.61 0.08 0.48 -0.75 4.34 2.54 2khqA12 ALA 78 HB3 -0.93 0.03 0.09 -0.04 1.41 0.56 2khqA12 PHE 79 H -0.09 0.71 0.06 -0.55 8.34 8.47 2khqA12 PHE 79 HA -0.20 0.01 0.43 -0.75 4.62 4.11 2khqA12 PHE 79 HB2 -0.20 0.15 0.15 -0.04 3.15 3.20 2khqA12 PHE 79 HB3 -0.20 -0.08 -0.04 -0.04 3.06 2.70 2khqA12 PHE 79 HD2 -0.30 0.06 0.00 -0.04 7.28 7.01 2khqA12 PHE 79 HE2 -0.75 0.12 0.04 -0.04 7.38 6.75 2khqA12 PHE 79 HZ -1.31 0.01 0.07 -0.04 7.32 6.05 2khqA12 ASP 80 H -0.03 0.73 -0.19 -0.55 8.40 8.36 2khqA12 ASP 80 HA -0.12 -0.01 0.45 -0.75 4.63 4.20 2khqA12 ASP 80 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 2khqA12 ASP 80 HB3 -0.03 0.08 0.06 -0.04 2.70 2.77 2khqA12 ASP 81 H -0.16 0.39 -0.37 -0.55 8.40 7.71 2khqA12 ASP 81 HA -0.32 0.05 0.50 -0.75 4.63 4.11 2khqA12 ASP 81 HB2 0.21 0.16 0.19 -0.04 2.71 3.22 2khqA12 ASP 81 HB3 0.06 0.08 0.13 -0.04 2.70 2.93 2khqA12 ALA 82 H -0.11 0.43 -0.21 -0.55 8.40 7.97 2khqA12 ALA 82 HA 0.13 0.07 0.49 -0.75 4.34 4.28 2khqA12 ALA 82 HB3 -0.18 0.02 0.09 -0.04 1.41 1.30 2khqA12 ILE 83 H -0.07 0.70 -0.09 -0.55 8.25 8.24 2khqA12 ILE 83 HA 0.04 -0.01 0.47 -0.75 4.18 3.92 2khqA12 ILE 83 HB -0.01 0.01 0.10 -0.04 1.89 1.95 2khqA12 ILE 83 HG12 0.04 0.03 0.04 -0.04 1.49 1.56 2khqA12 ILE 83 HG13 0.02 0.11 0.12 -0.04 1.21 1.41 2khqA12 ILE 83 HG23 -0.06 0.06 0.00 -0.04 0.93 0.89 2khqA12 ILE 83 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.82 2khqA12 HIS 84 H -0.15 0.36 -0.43 -0.55 8.41 7.65 2khqA12 HIS 84 HA 0.05 0.01 0.43 -0.75 4.63 4.37 2khqA12 HIS 84 HB2 0.09 0.26 0.13 -0.04 3.26 3.70 2khqA12 HIS 84 HB3 0.06 -0.06 0.05 -0.04 3.20 3.21 2khqA12 HIS 84 HD2 0.05 -0.07 0.01 -0.04 6.97 6.92 2khqA12 HIS 84 HE1 0.10 -0.05 -0.10 -0.04 7.75 7.66 2khqA12 GLU 85 H 0.15 0.29 -0.46 -0.55 8.60 8.03 2khqA12 GLU 85 HA 0.09 0.13 0.60 -0.75 4.29 4.35 2khqA12 GLU 85 HB2 0.17 0.03 0.15 -0.04 2.09 2.39 2khqA12 GLU 85 HB3 0.06 -0.03 0.08 -0.04 1.99 2.06 2khqA12 GLU 85 HG2 0.18 0.11 0.02 -0.04 2.34 2.61 2khqA12 GLU 85 HG3 0.17 -0.05 0.03 -0.04 2.34 2.45 2khqA12 GLY 86 H 0.09 0.20 -0.26 -0.55 8.43 7.92 2khqA12 GLY 86 HA2 0.04 0.07 0.35 -0.51 4.01 3.96 2khqA12 GLY 86 HA3 0.03 0.12 0.74 -0.51 4.01 4.39 2khqA12 TYR 87 H 0.15 0.46 0.05 -0.55 8.29 8.40 2khqA12 TYR 87 HA -0.02 0.07 0.30 -0.75 4.56 4.16 2khqA12 TYR 87 HB2 -0.01 0.12 0.18 -0.04 3.06 3.32 2khqA12 TYR 87 HB3 -0.08 -0.12 -0.03 -0.04 2.98 2.70 2khqA12 TYR 87 HD2 -0.01 0.03 0.04 -0.04 7.15 7.17 2khqA12 TYR 87 HE2 0.04 -0.03 0.02 -0.04 6.85 6.84 2khqA12 VAL 88 H 0.10 0.11 -0.30 -0.55 8.24 7.60 2khqA12 VAL 88 HA 0.04 0.22 0.80 -0.75 4.13 4.43 2khqA12 VAL 88 HB -0.02 0.03 -0.03 -0.04 2.12 2.06 2khqA12 VAL 88 HG13 -0.04 -0.00 -0.33 -0.04 0.97 0.55 2khqA12 VAL 88 HG23 0.09 -0.04 -0.18 -0.04 0.95 0.78 2khqA12 ILE 89 H -0.04 0.28 0.11 -0.55 8.25 8.05 2khqA12 ILE 89 HA -0.04 0.12 0.75 -0.75 4.18 4.26 2khqA12 ILE 89 HB -0.02 0.12 -0.14 -0.04 1.89 1.81 2khqA12 ILE 89 HG12 -0.04 0.02 -0.02 -0.04 1.49 1.41 2khqA12 ILE 89 HG13 -0.07 -0.00 -0.12 -0.04 1.21 0.97 2khqA12 ILE 89 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.83 2khqA12 ILE 89 HD13 -0.03 -0.01 0.09 -0.04 0.88 0.89 2khqA12 LYS 90 H -0.09 0.17 0.12 -0.55 8.42 8.06 2khqA12 LYS 90 HA -0.24 0.03 0.33 -0.75 4.32 3.69 2khqA12 LYS 90 HB2 -0.14 0.23 0.11 -0.04 1.87 2.02 2khqA12 LYS 90 HB3 -0.22 -0.04 0.20 -0.04 1.79 1.69 2khqA12 LYS 90 HG2 -0.22 0.01 0.03 -0.04 1.46 1.25 2khqA12 LYS 90 HG3 -0.12 -0.06 -0.18 -0.04 1.46 1.07 2khqA12 LYS 90 HD2 -0.10 0.04 -0.05 -0.04 1.69 1.54 2khqA12 LYS 90 HD3 -0.14 -0.02 0.01 -0.04 1.68 1.48 2khqA12 LYS 90 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.86 2khqA12 LYS 90 HE3 -0.11 -0.00 -0.01 -0.04 2.99 2.83 2khqA12 ASN 91 H -0.12 0.01 -0.17 -0.55 8.53 7.70 2khqA12 ASN 91 HA -0.36 0.21 0.20 -0.75 4.76 4.06 2khqA12 ASN 91 HB2 -0.57 -0.03 -0.03 -0.04 2.88 2.20 2khqA12 ASN 91 HB3 -0.14 0.04 -0.08 -0.04 2.79 2.57 2khqA12 ASN 91 HD21 -0.09 -0.02 -0.20 -0.04 7.03 6.68 2khqA12 ASN 91 HD22 -0.03 0.08 -0.19 -0.04 7.74 7.56 2khqA12 PRO 92 HA -0.23 -0.04 0.29 -0.51 4.44 3.95 2khqA12 PRO 92 HB2 -0.70 0.01 -0.11 -0.04 2.28 1.44 2khqA12 PRO 92 HB3 -0.40 0.11 -0.44 -0.04 2.02 1.25 2khqA12 PRO 92 HG2 -1.80 -0.02 0.01 -0.04 2.03 0.18 2khqA12 PRO 92 HG3 -1.09 0.05 0.00 -0.04 2.03 0.95 2khqA12 PRO 92 HD2 -1.49 0.03 0.18 -0.04 3.68 2.36 2khqA12 PRO 92 HD3 -0.66 0.45 0.20 -0.04 3.65 3.60 2khqA12 THR 93 H -0.59 0.11 -0.47 -0.55 8.28 6.78 2khqA12 THR 93 HA -0.03 0.13 0.29 -0.75 4.39 4.02 2khqA12 THR 93 HB -0.05 0.05 0.05 -0.04 4.32 4.33 2khqA12 THR 93 HG23 -0.30 -0.00 -0.17 -0.04 1.22 0.71 2khqA12 TYR 94 H -0.02 0.34 -0.76 -0.55 8.29 7.30 2khqA12 TYR 94 HA -0.06 0.03 0.41 -0.75 4.56 4.18 2khqA12 TYR 94 HB2 -0.10 0.03 0.01 -0.04 3.06 2.96 2khqA12 TYR 94 HB3 -0.08 -0.03 0.01 -0.04 2.98 2.83 2khqA12 TYR 94 HD2 -0.04 -0.02 -0.10 -0.04 7.15 6.95 2khqA12 TYR 94 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 2khqA12 LYS 95 H 0.12 0.25 -0.24 -0.55 8.42 7.99 2khqA12 LYS 95 HA -0.06 0.18 0.77 -0.75 4.32 4.46 2khqA12 LYS 95 HB2 0.03 -0.01 -0.02 -0.04 1.87 1.84 2khqA12 LYS 95 HB3 0.03 0.05 -0.07 -0.04 1.79 1.76 2khqA12 LYS 95 HG2 0.25 -0.04 -0.04 -0.04 1.46 1.58 2khqA12 LYS 95 HG3 0.10 0.05 0.13 -0.04 1.46 1.69 2khqA12 LYS 95 HD2 0.08 -0.07 -0.04 -0.04 1.69 1.62 2khqA12 LYS 95 HD3 0.06 0.00 -0.04 -0.04 1.68 1.67 2khqA12 LYS 95 HE2 0.07 0.05 -0.05 -0.04 2.99 3.02 2khqA12 LYS 95 HE3 0.20 0.00 -0.05 -0.04 2.99 3.09 2khqA12 ALA 96 H 0.01 0.29 -0.03 -0.55 8.40 8.12 2khqA12 ALA 96 HA 0.03 0.15 0.90 -0.75 4.34 4.67 2khqA12 ALA 96 HB3 0.16 0.01 -0.08 -0.04 1.41 1.45 2khqA12 GLU 97 H -0.03 0.25 0.14 -0.55 8.60 8.41 2khqA12 GLU 97 HA 0.02 0.19 0.73 -0.75 4.29 4.47 2khqA12 GLU 97 HB2 0.04 0.00 -0.04 -0.04 2.09 2.06 2khqA12 GLU 97 HB3 0.02 0.08 -0.14 -0.04 1.99 1.90 2khqA12 GLU 97 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 2khqA12 GLU 97 HG3 0.02 -0.03 -0.17 -0.04 2.34 2.13 2khqA12 LEU 98 H 0.06 0.20 0.04 -0.55 8.37 8.12 2khqA12 LEU 98 HA 0.00 0.16 0.67 -0.75 4.35 4.42 2khqA12 LEU 98 HB2 0.18 0.01 0.18 -0.04 1.64 1.97 2khqA12 LEU 98 HB3 -0.02 0.01 -0.00 -0.04 1.64 1.58 2khqA12 LEU 98 HG -0.03 -0.02 -0.13 -0.04 1.64 1.42 2khqA12 LEU 98 HD13 -0.28 0.01 -0.02 -0.04 0.93 0.61 2khqA12 LEU 98 HD23 -0.12 0.01 -0.27 -0.04 0.89 0.47 2khqA12 HIS 99 H 0.10 0.29 -0.02 -0.55 8.41 8.23 2khqA12 HIS 99 HA 0.04 0.16 0.75 -0.75 4.63 4.82 2khqA12 HIS 99 HB2 -0.00 -0.02 -0.05 -0.04 3.26 3.16 2khqA12 HIS 99 HB3 -0.01 0.02 0.15 -0.04 3.20 3.32 2khqA12 HIS 99 HD2 -0.00 0.05 -0.02 -0.04 6.97 6.95 2khqA12 HIS 99 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 2khqA12 ALA 100 H 0.02 0.33 -0.10 -0.55 8.40 8.09 2khqA12 ALA 100 HA 0.01 0.31 1.01 -0.75 4.34 4.92 2khqA12 ALA 100 HB3 0.16 -0.01 0.00 -0.04 1.41 1.53 2khqA12 SER 101 H -0.06 0.50 0.09 -0.55 8.46 8.44 2khqA12 SER 101 HA -0.12 0.12 0.67 -0.75 4.49 4.41 2khqA12 SER 101 HB2 -0.03 0.08 0.08 -0.04 3.95 4.04 2khqA12 SER 101 HB3 -0.05 -0.03 0.13 -0.04 3.93 3.94 2khqA12 VAL 102 H -0.03 0.27 -0.21 -0.55 8.24 7.72 2khqA12 VAL 102 HA -0.05 0.12 0.51 -0.75 4.13 3.96 2khqA12 VAL 102 HB -0.01 -0.01 -0.11 -0.04 2.12 1.94 2khqA12 VAL 102 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.65 2khqA12 VAL 102 HG23 -0.06 0.08 -0.39 -0.04 0.95 0.55 2khqA12 LEU 103 H -0.08 0.57 -0.13 -0.55 8.37 8.18 2khqA12 LEU 103 HA -0.07 0.01 0.60 -0.75 4.35 4.14 2khqA12 LEU 103 HB2 -0.13 0.08 -0.04 -0.04 1.64 1.50 2khqA12 LEU 103 HB3 -0.20 0.00 -0.03 -0.04 1.64 1.38 2khqA12 LEU 103 HG 0.00 0.04 -0.39 -0.04 1.64 1.25 2khqA12 LEU 103 HD13 -0.22 0.01 -0.00 -0.04 0.93 0.68 2khqA12 LEU 103 HD23 0.02 -0.04 0.14 -0.04 0.89 0.98 2khqA12 GLU 104 H -0.09 0.13 0.06 -0.55 8.60 8.16 2khqA12 GLU 104 HA -0.20 0.23 1.02 -0.75 4.29 4.59 2khqA12 GLU 104 HB2 -0.02 0.02 0.03 -0.04 2.09 2.07 2khqA12 GLU 104 HB3 -0.05 0.06 0.03 -0.04 1.99 1.99 2khqA12 GLU 104 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 2khqA12 GLU 104 HG3 -0.03 -0.07 0.06 -0.04 2.34 2.25 2khqA12 HIS 105 H 0.01 0.12 0.18 -0.55 8.41 8.17 2khqA12 HIS 105 HA 0.05 0.18 0.66 -0.75 4.63 4.77 2khqA12 HIS 105 HB2 0.08 -0.01 0.11 -0.04 3.26 3.41 2khqA12 HIS 105 HB3 0.04 0.02 0.03 -0.04 3.20 3.24 2khqA12 HIS 105 HD2 -0.00 0.01 -0.08 -0.04 6.97 6.85 2khqA12 HIS 105 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 2khqA12 HIS 106 H 0.22 0.09 0.12 -0.55 8.41 8.29 2khqA12 HIS 106 HA 0.11 0.16 0.69 -0.75 4.63 4.85 2khqA12 HIS 106 HB2 0.02 0.04 0.07 -0.04 3.26 3.35 2khqA12 HIS 106 HB3 0.05 0.02 -0.23 -0.04 3.20 3.00 2khqA12 HIS 106 HD2 0.04 -0.09 0.03 -0.04 6.97 6.90 2khqA12 HIS 106 HE1 -0.20 -0.00 -0.09 -0.04 7.75 7.41 2khqA12 HIS 107 H 0.24 0.16 0.09 -0.55 8.41 8.36 2khqA12 HIS 107 HA -0.08 0.07 0.59 -0.75 4.63 4.45 2khqA12 HIS 107 HB2 -0.01 0.03 -0.00 -0.04 3.26 3.23 2khqA12 HIS 107 HB3 -0.00 0.01 0.06 -0.04 3.20 3.22 2khqA12 HIS 107 HD2 0.06 -0.01 0.11 -0.04 6.97 7.08 2khqA12 HIS 107 HE1 0.04 0.02 0.00 -0.04 7.75 7.76 2khqA12 HIS 108 H -0.04 0.23 0.18 -0.55 8.41 8.24 2khqA12 HIS 108 HA -0.15 0.15 0.75 -0.75 4.63 4.63 2khqA12 HIS 108 HB2 -0.46 0.05 -0.15 -0.04 3.26 2.66 2khqA12 HIS 108 HB3 -0.17 -0.01 0.10 -0.04 3.20 3.09 2khqA12 HIS 108 HD2 0.01 0.04 0.02 -0.04 6.97 6.99 2khqA12 HIS 108 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.64 2khqA12 HIS 109 H -0.10 0.26 0.04 -0.55 8.41 8.07 2khqA12 HIS 109 HA -0.15 0.12 0.93 -0.75 4.63 4.78 2khqA12 HIS 109 HB2 -0.02 0.01 -0.14 -0.04 3.26 3.07 2khqA12 HIS 109 HB3 -0.03 0.02 0.07 -0.04 3.20 3.22 2khqA12 HIS 109 HD2 -0.03 0.01 0.03 -0.04 6.97 6.94 2khqA12 HIS 109 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.64 2khqA12 HIS 110 H -0.31 0.15 0.02 -0.55 8.41 7.73 2khqA12 HIS 110 HA -0.28 0.23 0.64 -0.75 4.63 4.47 2khqA12 HIS 110 HB2 -0.26 0.01 -0.03 -0.04 3.26 2.95 2khqA12 HIS 110 HB3 -0.21 0.02 0.08 -0.04 3.20 3.05 2khqA12 HIS 110 HD2 -0.10 -0.00 0.03 -0.04 6.97 6.85 2khqA12 HIS 110 HE1 -0.02 0.00 0.01 -0.04 7.75 7.70