============================================================================= 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 2.605 3.259 2.755 -99.200 -91.000 TYR 7 0.840 -1.629 3.980 8.837 -99.200 -91.000 PHE 8 1.000 -0.658 -1.921 2.782 -99.200 -91.000 TYR 9 0.840 1.731 -7.248 8.838 -99.200 -91.000 TRP 11 1.040 -5.965 0.487 7.036 -99.200 -91.000 TRP6 11 1.020 -5.916 -0.418 4.859 -99.200 -91.000 TYR 12 0.840 -4.383 -7.766 5.732 -99.200 -91.000 HIS 19 0.900 -13.965 -8.170 8.637 -99.200 -91.000 HIS 27 0.900 -4.295 -9.790 -5.371 -99.200 -91.000 TYR 28 0.840 -4.962 -5.611 1.980 -99.200 -91.000 TYR 32 0.840 4.356 -5.347 5.392 -99.200 -91.000 HIS 34 0.900 6.717 -5.948 -4.886 -99.200 -91.000 HIS 38 0.900 10.080 0.726 -4.457 -99.200 -91.000 PHE 39 1.000 7.467 4.068 -0.216 -99.200 -91.000 HIS 41 0.900 13.373 3.754 10.458 -99.200 -91.000 TYR 52 0.840 1.071 5.291 -4.464 -99.200 -91.000 PHE 55 1.000 5.109 0.710 -3.961 -99.200 -91.000 TYR 59 0.840 3.143 -4.047 -7.598 -99.200 -91.000 HIS 63 0.900 4.642 -7.300 -9.529 -99.200 -91.000 TYR 65 0.840 -5.254 -1.455 -14.586 -99.200 -91.000 TYR 74 0.840 -5.113 -4.384 -1.998 -99.200 -91.000 PHE 79 1.000 -0.493 7.149 2.410 -99.200 -91.000 HIS 84 0.900 -13.430 8.808 8.296 -99.200 -91.000 TYR 87 0.840 -0.833 9.420 12.063 -99.200 -91.000 TYR 94 0.840 -4.441 15.801 -5.893 -99.200 -91.000 HIS 99 0.900 2.893 4.369 -17.609 -99.200 -91.000 HIS 105 0.900 -3.325 -5.810 -27.790 -99.200 -91.000 HIS 106 0.900 5.019 -2.313 -31.440 -99.200 -91.000 HIS 107 0.900 0.387 -7.129 -33.850 -99.200 -91.000 HIS 108 0.900 8.530 -8.670 -27.582 -99.200 -91.000 HIS 109 0.900 1.933 -13.034 -28.615 -99.200 -91.000 HIS 110 0.900 6.450 -9.330 -20.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khqA14 MET 1 HA 0.09 -0.05 0.20 -0.75 4.52 4.00 2khqA14 MET 1 HB2 0.05 0.03 0.05 -0.04 2.15 2.24 2khqA14 MET 1 HB3 0.03 -0.04 -0.02 -0.04 2.03 1.96 2khqA14 MET 1 HG2 0.08 0.12 -0.09 -0.04 2.63 2.71 2khqA14 MET 1 HG3 0.17 0.01 0.07 -0.04 2.56 2.77 2khqA14 MET 1 HE3 -0.01 0.03 0.02 -0.04 2.10 2.10 2khqA14 ILE 2 H 0.16 0.09 0.08 -0.55 8.25 8.04 2khqA14 ILE 2 HA 0.08 0.10 0.56 -0.75 4.18 4.17 2khqA14 ILE 2 HB 0.12 0.05 0.08 -0.04 1.89 2.09 2khqA14 ILE 2 HG12 0.23 0.14 -0.11 -0.04 1.49 1.71 2khqA14 ILE 2 HG13 0.13 -0.03 0.02 -0.04 1.21 1.28 2khqA14 ILE 2 HG23 0.28 -0.01 0.00 -0.04 0.93 1.16 2khqA14 ILE 2 HD13 0.20 0.02 -0.15 -0.04 0.88 0.91 2khqA14 THR 3 H 0.06 0.14 0.16 -0.55 8.28 8.10 2khqA14 THR 3 HA 0.05 0.05 0.65 -0.75 4.39 4.39 2khqA14 THR 3 HB 0.07 0.05 -0.09 -0.04 4.32 4.31 2khqA14 THR 3 HG23 -0.18 0.05 -0.27 -0.04 1.22 0.78 2khqA14 PHE 4 H 0.19 0.89 0.12 -0.55 8.34 8.99 2khqA14 PHE 4 HA -0.01 0.05 0.30 -0.75 4.62 4.20 2khqA14 PHE 4 HB2 -0.14 0.08 -0.09 -0.04 3.15 2.96 2khqA14 PHE 4 HB3 -0.09 0.04 0.02 -0.04 3.06 2.99 2khqA14 PHE 4 HD2 -0.33 0.01 -0.01 -0.04 7.28 6.91 2khqA14 PHE 4 HE2 -0.30 0.02 -0.02 -0.04 7.38 7.04 2khqA14 PHE 4 HZ -0.06 -0.01 -0.01 -0.04 7.32 7.20 2khqA14 ALA 5 H 0.15 0.20 -0.17 -0.55 8.40 8.04 2khqA14 ALA 5 HA 0.02 0.06 0.35 -0.75 4.34 4.01 2khqA14 ALA 5 HB3 0.10 0.10 0.04 -0.04 1.41 1.61 2khqA14 ASP 6 H 0.15 0.08 -0.29 -0.55 8.40 7.79 2khqA14 ASP 6 HA 0.19 0.09 0.35 -0.75 4.63 4.51 2khqA14 ASP 6 HB2 0.11 0.04 0.09 -0.04 2.71 2.90 2khqA14 ASP 6 HB3 0.13 -0.01 0.08 -0.04 2.70 2.86 2khqA14 TYR 7 H 0.24 0.55 -0.28 -0.55 8.29 8.25 2khqA14 TYR 7 HA 0.09 0.03 0.37 -0.75 4.56 4.29 2khqA14 TYR 7 HB2 0.09 0.03 -0.03 -0.04 3.06 3.11 2khqA14 TYR 7 HB3 0.07 0.04 0.10 -0.04 2.98 3.16 2khqA14 TYR 7 HD2 -0.01 -0.00 -0.13 -0.04 7.15 6.97 2khqA14 TYR 7 HE2 -0.22 0.04 -0.08 -0.04 6.85 6.54 2khqA14 PHE 8 H 0.21 0.71 -0.07 -0.55 8.34 8.64 2khqA14 PHE 8 HA 0.11 0.00 0.31 -0.75 4.62 4.30 2khqA14 PHE 8 HB2 -0.53 0.04 0.11 -0.04 3.15 2.73 2khqA14 PHE 8 HB3 -0.02 0.08 0.13 -0.04 3.06 3.21 2khqA14 PHE 8 HD2 0.17 0.01 -0.09 -0.04 7.28 7.33 2khqA14 PHE 8 HE2 0.31 0.05 -0.20 -0.04 7.38 7.50 2khqA14 PHE 8 HZ 0.18 -0.03 -0.04 -0.04 7.32 7.39 2khqA14 TYR 9 H 0.29 0.46 -0.25 -0.55 8.29 8.24 2khqA14 TYR 9 HA -0.23 0.01 0.39 -0.75 4.56 3.97 2khqA14 TYR 9 HB2 -0.82 0.06 0.10 -0.04 3.06 2.36 2khqA14 TYR 9 HB3 -0.14 0.08 0.10 -0.04 2.98 2.97 2khqA14 TYR 9 HD2 -0.65 0.01 -0.10 -0.04 7.15 6.37 2khqA14 TYR 9 HE2 -0.10 0.00 -0.04 -0.04 6.85 6.67 2khqA14 GLN 10 H 0.08 0.51 -0.14 -0.55 8.47 8.38 2khqA14 GLN 10 HA -0.08 0.01 0.41 -0.75 4.36 3.95 2khqA14 GLN 10 HB2 0.03 0.03 0.14 -0.04 2.15 2.30 2khqA14 GLN 10 HB3 -0.07 0.07 0.20 -0.04 2.02 2.19 2khqA14 GLN 10 HG2 -0.10 -0.00 -0.25 -0.04 2.40 2.00 2khqA14 GLN 10 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.28 2khqA14 GLN 10 HE21 -0.12 0.02 -0.07 -0.04 6.97 6.76 2khqA14 GLN 10 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.57 2khqA14 TRP 11 H -0.08 0.81 -0.07 -0.55 7.97 8.08 2khqA14 TRP 11 HA -0.32 0.02 0.36 -0.75 4.62 3.93 2khqA14 TRP 11 HB2 -0.73 -0.01 0.08 -0.04 3.23 2.53 2khqA14 TRP 11 HB3 -0.39 0.11 0.15 -0.04 3.23 3.06 2khqA14 TRP 11 HD1 -0.14 0.00 0.02 -0.04 7.22 7.06 2khqA14 TRP 11 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 2khqA14 TRP 11 HE3 -0.49 0.17 0.03 -0.04 7.59 7.26 2khqA14 TRP 11 HZ2 0.10 0.02 -0.17 -0.04 7.44 7.34 2khqA14 TRP 11 HZ3 0.16 -0.06 -0.01 -0.04 7.13 7.18 2khqA14 TRP 11 HH2 0.29 -0.02 0.02 -0.04 7.19 7.43 2khqA14 TYR 12 H -0.16 0.53 -0.24 -0.55 8.29 7.87 2khqA14 TYR 12 HA -1.10 -0.07 0.52 -0.75 4.56 3.14 2khqA14 TYR 12 HB2 -0.82 -0.01 0.11 -0.04 3.06 2.30 2khqA14 TYR 12 HB3 -0.66 0.17 0.20 -0.04 2.98 2.65 2khqA14 TYR 12 HD2 -1.17 0.03 -0.02 -0.04 7.15 5.94 2khqA14 TYR 12 HE2 -0.53 0.00 -0.13 -0.04 6.85 6.15 2khqA14 GLU 13 H -0.47 0.71 -0.02 -0.55 8.60 8.27 2khqA14 GLU 13 HA -0.69 -0.05 0.30 -0.75 4.29 3.10 2khqA14 GLU 13 HB2 -0.32 0.11 0.21 -0.04 2.09 2.05 2khqA14 GLU 13 HB3 -0.28 -0.03 -0.02 -0.04 1.99 1.63 2khqA14 GLU 13 HG2 -0.86 0.00 0.06 -0.04 2.34 1.50 2khqA14 GLU 13 HG3 -0.36 -0.05 -0.04 -0.04 2.34 1.85 2khqA14 VAL 14 H -0.38 0.48 -0.35 -0.55 8.24 7.44 2khqA14 VAL 14 HA -0.24 0.07 0.57 -0.75 4.13 3.77 2khqA14 VAL 14 HB -0.23 0.06 0.08 -0.04 2.12 1.98 2khqA14 VAL 14 HG13 -0.13 -0.02 -0.03 -0.04 0.97 0.75 2khqA14 VAL 14 HG23 -0.15 0.04 -0.00 -0.04 0.95 0.80 2khqA14 ASN 15 H -0.56 0.27 -0.21 -0.55 8.53 7.47 2khqA14 ASN 15 HA -0.25 0.16 0.60 -0.75 4.76 4.51 2khqA14 ASN 15 HB2 -0.91 0.08 0.27 -0.04 2.88 2.29 2khqA14 ASN 15 HB3 -0.45 -0.06 0.05 -0.04 2.79 2.29 2khqA14 ASN 15 HD21 -0.67 0.57 0.20 -0.04 7.03 7.09 2khqA14 ASN 15 HD22 -0.14 -0.07 0.00 -0.04 7.74 7.49 2khqA14 LYS 16 H -0.72 0.22 0.26 -0.55 8.42 7.62 2khqA14 LYS 16 HA -0.15 0.08 0.22 -0.75 4.32 3.72 2khqA14 LYS 16 HB2 -0.54 0.03 0.11 -0.04 1.87 1.43 2khqA14 LYS 16 HB3 -0.17 -0.08 0.07 -0.04 1.79 1.57 2khqA14 LYS 16 HG2 -0.08 -0.03 0.01 -0.04 1.46 1.33 2khqA14 LYS 16 HG3 -0.19 0.03 -0.01 -0.04 1.46 1.25 2khqA14 LYS 16 HD2 -0.76 -0.05 0.11 -0.04 1.69 0.95 2khqA14 LYS 16 HD3 -0.97 -0.01 0.04 -0.04 1.68 0.70 2khqA14 LYS 16 HE2 -0.20 0.02 -0.03 -0.04 2.99 2.73 2khqA14 LYS 16 HE3 -0.68 0.04 -0.04 -0.04 2.99 2.26 2khqA14 LEU 17 H -0.77 0.38 -0.35 -0.55 8.37 7.08 2khqA14 LEU 17 HA -0.75 -0.08 0.21 -0.75 4.35 2.98 2khqA14 LEU 17 HB2 -0.89 -0.04 0.03 -0.04 1.64 0.70 2khqA14 LEU 17 HB3 -0.47 0.21 0.03 -0.04 1.64 1.36 2khqA14 LEU 17 HG -0.29 -0.02 -0.20 -0.04 1.64 1.08 2khqA14 LEU 17 HD13 -0.35 -0.04 -0.03 -0.04 0.93 0.47 2khqA14 LEU 17 HD23 -0.28 -0.01 0.02 -0.04 0.89 0.58 2khqA14 PRO 18 HA -0.25 0.06 0.41 -0.51 4.44 4.15 2khqA14 PRO 18 HB2 -0.44 -0.01 0.11 -0.04 2.28 1.89 2khqA14 PRO 18 HB3 -0.28 -0.02 0.07 -0.04 2.02 1.76 2khqA14 PRO 18 HG2 -0.70 0.05 -0.07 -0.04 2.03 1.27 2khqA14 PRO 18 HG3 -0.30 0.04 0.01 -0.04 2.03 1.75 2khqA14 PRO 18 HD2 -0.31 0.34 -0.34 -0.04 3.68 3.33 2khqA14 PRO 18 HD3 -0.36 0.15 -0.06 -0.04 3.65 3.35 2khqA14 HIS 19 H -0.20 0.34 -0.68 -0.55 8.41 7.33 2khqA14 HIS 19 HA -0.08 0.17 0.96 -0.75 4.63 4.93 2khqA14 HIS 19 HB2 -0.12 0.01 0.07 -0.04 3.26 3.18 2khqA14 HIS 19 HB3 -0.07 -0.09 0.01 -0.04 3.20 3.01 2khqA14 HIS 19 HD2 -0.06 -0.04 -0.01 -0.04 6.97 6.82 2khqA14 HIS 19 HE1 -0.12 0.02 -0.01 -0.04 7.75 7.59 2khqA14 VAL 20 H -0.04 0.58 0.19 -0.55 8.24 8.42 2khqA14 VAL 20 HA 0.05 0.04 0.57 -0.75 4.13 4.03 2khqA14 VAL 20 HB 0.10 -0.17 0.11 -0.04 2.12 2.12 2khqA14 VAL 20 HG13 0.07 0.02 0.03 -0.04 0.97 1.05 2khqA14 VAL 20 HG23 0.07 0.08 -0.15 -0.04 0.95 0.91 2khqA14 SER 21 H 0.06 0.04 0.20 -0.55 8.46 8.21 2khqA14 SER 21 HA 0.02 0.30 0.70 -0.75 4.49 4.75 2khqA14 SER 21 HB2 0.06 -0.15 0.13 -0.04 3.95 3.95 2khqA14 SER 21 HB3 0.04 -0.03 0.20 -0.04 3.93 4.09 2khqA14 GLU 22 H 0.03 0.25 0.18 -0.55 8.60 8.52 2khqA14 GLU 22 HA 0.06 0.14 0.43 -0.75 4.29 4.16 2khqA14 GLU 22 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 2khqA14 GLU 22 HB3 0.04 0.04 0.07 -0.04 1.99 2.09 2khqA14 GLU 22 HG2 0.03 0.06 0.04 -0.04 2.34 2.42 2khqA14 GLU 22 HG3 0.02 0.02 0.09 -0.04 2.34 2.43 2khqA14 SER 23 H 0.07 0.09 -0.22 -0.55 8.46 7.84 2khqA14 SER 23 HA 0.09 0.13 0.50 -0.75 4.49 4.46 2khqA14 SER 23 HB2 0.10 -0.02 0.04 -0.04 3.95 4.02 2khqA14 SER 23 HB3 0.11 0.06 0.04 -0.04 3.93 4.11 2khqA14 THR 24 H 0.12 0.14 -0.26 -0.55 8.28 7.73 2khqA14 THR 24 HA 0.24 0.07 0.49 -0.75 4.39 4.44 2khqA14 THR 24 HB 0.14 0.18 0.06 -0.04 4.32 4.66 2khqA14 THR 24 HG23 0.22 0.00 0.01 -0.04 1.22 1.41 2khqA14 LYS 25 H 0.11 0.39 -0.21 -0.55 8.42 8.16 2khqA14 LYS 25 HA 0.02 0.03 0.38 -0.75 4.32 3.99 2khqA14 LYS 25 HB2 0.07 0.14 0.14 -0.04 1.87 2.19 2khqA14 LYS 25 HB3 0.07 -0.01 0.01 -0.04 1.79 1.82 2khqA14 LYS 25 HG2 0.18 0.01 -0.07 -0.04 1.46 1.54 2khqA14 LYS 25 HG3 0.09 0.20 -0.19 -0.04 1.46 1.52 2khqA14 LYS 25 HD2 0.03 0.11 -0.12 -0.04 1.69 1.67 2khqA14 LYS 25 HD3 0.05 -0.08 -0.01 -0.04 1.68 1.59 2khqA14 LYS 25 HE2 0.11 0.00 -0.04 -0.04 2.99 3.02 2khqA14 LYS 25 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 2khqA14 ARG 26 H 0.10 0.42 -0.41 -0.55 8.46 8.02 2khqA14 ARG 26 HA 0.06 0.04 0.38 -0.75 4.34 4.06 2khqA14 ARG 26 HB2 0.01 0.19 0.14 -0.04 1.90 2.21 2khqA14 ARG 26 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 2khqA14 ARG 26 HG2 0.04 -0.04 0.04 -0.04 1.67 1.67 2khqA14 ARG 26 HG3 0.06 0.37 0.18 -0.04 1.67 2.24 2khqA14 ARG 26 HD2 0.05 -0.00 0.10 -0.04 3.22 3.32 2khqA14 ARG 26 HD3 0.02 -0.02 0.02 -0.04 3.22 3.21 2khqA14 HIS 27 H 0.20 0.29 -0.30 -0.55 8.41 8.06 2khqA14 HIS 27 HA 0.12 0.04 0.46 -0.75 4.63 4.50 2khqA14 HIS 27 HB2 0.06 0.17 0.19 -0.04 3.26 3.65 2khqA14 HIS 27 HB3 0.24 -0.03 -0.01 -0.04 3.20 3.36 2khqA14 HIS 27 HD2 0.10 0.20 0.07 -0.04 6.97 7.29 2khqA14 HIS 27 HE1 0.09 -0.06 -0.07 -0.04 7.75 7.66 2khqA14 TYR 28 H 0.08 0.57 -0.04 -0.55 8.29 8.35 2khqA14 TYR 28 HA -0.15 0.02 0.38 -0.75 4.56 4.07 2khqA14 TYR 28 HB2 -0.55 0.08 0.13 -0.04 3.06 2.68 2khqA14 TYR 28 HB3 -0.81 0.01 -0.05 -0.04 2.98 2.09 2khqA14 TYR 28 HD2 -0.43 0.03 -0.03 -0.04 7.15 6.68 2khqA14 TYR 28 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.78 2khqA14 GLU 29 H 0.09 0.77 -0.13 -0.55 8.60 8.78 2khqA14 GLU 29 HA 0.29 0.03 0.47 -0.75 4.29 4.33 2khqA14 GLU 29 HB2 0.11 0.09 0.08 -0.04 2.09 2.34 2khqA14 GLU 29 HB3 0.17 -0.04 0.02 -0.04 1.99 2.10 2khqA14 GLU 29 HG2 0.16 -0.04 -0.01 -0.04 2.34 2.41 2khqA14 GLU 29 HG3 0.04 0.13 0.06 -0.04 2.34 2.53 2khqA14 SER 30 H 0.14 0.51 -0.21 -0.55 8.46 8.36 2khqA14 SER 30 HA 0.17 0.03 0.56 -0.75 4.49 4.49 2khqA14 SER 30 HB2 0.10 0.09 0.17 -0.04 3.95 4.27 2khqA14 SER 30 HB3 0.15 0.05 0.20 -0.04 3.93 4.29 2khqA14 ALA 31 H 0.22 0.69 -0.11 -0.55 8.40 8.65 2khqA14 ALA 31 HA 0.19 0.01 0.45 -0.75 4.34 4.24 2khqA14 ALA 31 HB3 0.21 0.04 0.12 -0.04 1.41 1.73 2khqA14 TYR 32 H 0.38 0.56 -0.21 -0.55 8.29 8.48 2khqA14 TYR 32 HA 0.06 -0.03 0.32 -0.75 4.56 4.16 2khqA14 TYR 32 HB2 0.48 0.06 0.09 -0.04 3.06 3.65 2khqA14 TYR 32 HB3 0.24 0.07 0.18 -0.04 2.98 3.44 2khqA14 TYR 32 HD2 0.25 -0.00 -0.01 -0.04 7.15 7.35 2khqA14 TYR 32 HE2 -0.02 0.15 -0.00 -0.04 6.85 6.93 2khqA14 LYS 33 H 0.18 0.65 -0.17 -0.55 8.42 8.52 2khqA14 LYS 33 HA -0.16 0.02 0.41 -0.75 4.32 3.84 2khqA14 LYS 33 HB2 -0.09 -0.04 0.05 -0.04 1.87 1.75 2khqA14 LYS 33 HB3 0.03 0.03 0.12 -0.04 1.79 1.94 2khqA14 LYS 33 HG2 0.09 0.08 0.30 -0.04 1.46 1.89 2khqA14 LYS 33 HG3 -0.23 0.01 0.01 -0.04 1.46 1.21 2khqA14 LYS 33 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 2khqA14 LYS 33 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 2khqA14 LYS 33 HE2 -0.45 0.01 -0.08 -0.04 2.99 2.42 2khqA14 LYS 33 HE3 -0.13 -0.02 -0.05 -0.04 2.99 2.75 2khqA14 HIS 34 H 0.19 0.46 -0.26 -0.55 8.41 8.25 2khqA14 HIS 34 HA 0.17 0.07 0.55 -0.75 4.63 4.67 2khqA14 HIS 34 HB2 0.27 0.14 0.14 -0.04 3.26 3.78 2khqA14 HIS 34 HB3 0.26 -0.06 0.00 -0.04 3.20 3.36 2khqA14 HIS 34 HD2 0.14 -0.03 -0.01 -0.04 6.97 7.03 2khqA14 HIS 34 HE1 0.15 -0.02 -0.02 -0.04 7.75 7.82 2khqA14 ILE 35 H 0.19 0.58 -0.10 -0.55 8.25 8.37 2khqA14 ILE 35 HA 0.00 -0.02 0.52 -0.75 4.18 3.92 2khqA14 ILE 35 HB -0.10 0.11 0.19 -0.04 1.89 2.05 2khqA14 ILE 35 HG12 -0.15 -0.09 -0.00 -0.04 1.49 1.21 2khqA14 ILE 35 HG13 0.05 0.29 0.05 -0.04 1.21 1.56 2khqA14 ILE 35 HG23 -0.16 -0.01 -0.17 -0.04 0.93 0.55 2khqA14 ILE 35 HD13 -0.89 -0.03 -0.12 -0.04 0.88 -0.19 2khqA14 LYS 36 H -0.19 0.80 -0.07 -0.55 8.42 8.41 2khqA14 LYS 36 HA -0.06 0.08 0.32 -0.75 4.32 3.90 2khqA14 LYS 36 HB2 -0.66 -0.02 0.09 -0.04 1.87 1.24 2khqA14 LYS 36 HB3 -0.26 0.11 0.09 -0.04 1.79 1.69 2khqA14 LYS 36 HG2 -0.07 0.01 -0.13 -0.04 1.46 1.23 2khqA14 LYS 36 HG3 -0.10 -0.04 0.05 -0.04 1.46 1.32 2khqA14 LYS 36 HD2 -0.13 0.02 -0.04 -0.04 1.69 1.50 2khqA14 LYS 36 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.53 2khqA14 LYS 36 HE2 -0.09 -0.03 -0.03 -0.04 2.99 2.80 2khqA14 LYS 36 HE3 -0.65 0.03 -0.05 -0.04 2.99 2.27 2khqA14 ASP 37 H 0.03 0.20 -0.66 -0.55 8.40 7.43 2khqA14 ASP 37 HA 0.01 0.05 0.43 -0.75 4.63 4.36 2khqA14 ASP 37 HB2 0.01 0.08 0.11 -0.04 2.71 2.88 2khqA14 ASP 37 HB3 0.20 0.06 0.17 -0.04 2.70 3.08 2khqA14 HIS 38 H 0.17 0.49 -0.09 -0.55 8.41 8.43 2khqA14 HIS 38 HA -0.15 0.09 0.63 -0.75 4.63 4.45 2khqA14 HIS 38 HB2 -0.37 0.10 0.18 -0.04 3.26 3.13 2khqA14 HIS 38 HB3 -1.03 -0.09 -0.02 -0.04 3.20 2.02 2khqA14 HIS 38 HD2 0.15 0.03 -0.04 -0.04 6.97 7.07 2khqA14 HIS 38 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.72 2khqA14 PHE 39 H 0.01 0.78 -0.01 -0.55 8.34 8.56 2khqA14 PHE 39 HA 0.10 0.09 0.94 -0.75 4.62 4.99 2khqA14 PHE 39 HB2 0.16 0.07 0.18 -0.04 3.15 3.52 2khqA14 PHE 39 HB3 0.16 -0.14 0.09 -0.04 3.06 3.13 2khqA14 PHE 39 HD2 0.04 0.02 0.01 -0.04 7.28 7.31 2khqA14 PHE 39 HE2 -0.37 -0.01 -0.04 -0.04 7.38 6.92 2khqA14 PHE 39 HZ 0.02 -0.03 -0.11 -0.04 7.32 7.16 2khqA14 ARG 40 H 0.14 0.22 -0.03 -0.55 8.46 8.23 2khqA14 ARG 40 HA 0.10 0.25 0.54 -0.75 4.34 4.47 2khqA14 ARG 40 HB2 0.09 -0.09 0.08 -0.04 1.90 1.94 2khqA14 ARG 40 HB3 0.08 -0.02 0.04 -0.04 1.80 1.86 2khqA14 ARG 40 HG2 0.03 0.33 0.06 -0.04 1.67 2.04 2khqA14 ARG 40 HG3 0.03 0.03 -0.16 -0.04 1.67 1.54 2khqA14 ARG 40 HD2 -0.00 0.06 0.04 -0.04 3.22 3.28 2khqA14 ARG 40 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 2khqA14 HIS 41 H 0.21 0.06 0.03 -0.55 8.41 8.16 2khqA14 HIS 41 HA 0.09 0.22 0.77 -0.75 4.63 4.95 2khqA14 HIS 41 HB2 0.05 -0.00 -0.12 -0.04 3.26 3.16 2khqA14 HIS 41 HB3 0.06 -0.00 0.08 -0.04 3.20 3.29 2khqA14 HIS 41 HD2 0.05 0.10 0.04 -0.04 6.97 7.12 2khqA14 HIS 41 HE1 0.04 0.01 0.02 -0.04 7.75 7.78 2khqA14 LYS 42 H 0.21 0.07 -0.22 -0.55 8.42 7.91 2khqA14 LYS 42 HA 0.11 0.11 0.50 -0.75 4.32 4.28 2khqA14 LYS 42 HB2 0.35 -0.06 0.12 -0.04 1.87 2.24 2khqA14 LYS 42 HB3 0.17 -0.04 0.02 -0.04 1.79 1.90 2khqA14 LYS 42 HG2 0.07 0.00 -0.10 -0.04 1.46 1.39 2khqA14 LYS 42 HG3 0.05 0.00 -0.05 -0.04 1.46 1.42 2khqA14 LYS 42 HD2 0.14 -0.01 0.03 -0.04 1.69 1.81 2khqA14 LYS 42 HD3 0.31 0.01 0.05 -0.04 1.68 2.00 2khqA14 LYS 42 HE2 0.23 -0.04 0.05 -0.04 2.99 3.19 2khqA14 LYS 42 HE3 0.08 0.09 0.09 -0.04 2.99 3.22 2khqA14 LEU 43 H 0.03 0.17 0.19 -0.55 8.37 8.21 2khqA14 LEU 43 HA 0.02 0.17 0.49 -0.75 4.35 4.28 2khqA14 LEU 43 HB2 -0.02 -0.07 0.05 -0.04 1.64 1.57 2khqA14 LEU 43 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 2khqA14 LEU 43 HG 0.00 0.03 0.07 -0.04 1.64 1.70 2khqA14 LEU 43 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 2khqA14 LEU 43 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.64 2khqA14 LEU 44 H -0.00 0.56 0.21 -0.55 8.37 8.59 2khqA14 LEU 44 HA -0.04 0.05 0.40 -0.75 4.35 4.01 2khqA14 LEU 44 HB2 -0.10 0.05 -0.06 -0.04 1.64 1.49 2khqA14 LEU 44 HB3 -0.17 0.04 0.04 -0.04 1.64 1.51 2khqA14 LEU 44 HG -0.26 0.03 -0.09 -0.04 1.64 1.28 2khqA14 LEU 44 HD13 -0.68 -0.01 -0.00 -0.04 0.93 0.20 2khqA14 LEU 44 HD23 -0.74 0.01 -0.08 -0.04 0.89 0.05 2khqA14 LYS 45 H -0.10 0.09 -0.20 -0.55 8.42 7.67 2khqA14 LYS 45 HA -0.11 0.22 0.55 -0.75 4.32 4.23 2khqA14 LYS 45 HB2 -0.12 0.03 0.12 -0.04 1.87 1.86 2khqA14 LYS 45 HB3 -0.19 0.06 0.07 -0.04 1.79 1.68 2khqA14 LYS 45 HG2 -0.09 -0.07 0.01 -0.04 1.46 1.26 2khqA14 LYS 45 HG3 -0.07 0.01 -0.25 -0.04 1.46 1.11 2khqA14 LYS 45 HD2 -0.11 0.05 0.02 -0.04 1.69 1.61 2khqA14 LYS 45 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.59 2khqA14 LYS 45 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2khqA14 LYS 45 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.92 2khqA14 ASP 46 H -0.07 0.27 -0.74 -0.55 8.40 7.31 2khqA14 ASP 46 HA -0.06 0.21 0.67 -0.75 4.63 4.69 2khqA14 ASP 46 HB2 -0.02 -0.06 0.01 -0.04 2.71 2.61 2khqA14 ASP 46 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.70 2khqA14 ILE 47 H -0.15 0.24 -0.53 -0.55 8.25 7.26 2khqA14 ILE 47 HA -0.26 0.09 0.81 -0.75 4.18 4.06 2khqA14 ILE 47 HB -0.38 0.09 0.17 -0.04 1.89 1.73 2khqA14 ILE 47 HG12 -0.27 0.12 -0.00 -0.04 1.49 1.30 2khqA14 ILE 47 HG13 -0.94 -0.04 0.01 -0.04 1.21 0.21 2khqA14 ILE 47 HG23 -0.68 -0.02 -0.09 -0.04 0.93 0.10 2khqA14 ILE 47 HD13 -0.88 -0.01 -0.15 -0.04 0.88 -0.21 2khqA14 LYS 48 H -0.09 0.24 0.05 -0.55 8.42 8.07 2khqA14 LYS 48 HA -0.15 0.24 0.52 -0.75 4.32 4.18 2khqA14 LYS 48 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.90 2khqA14 LYS 48 HB3 -0.05 -0.13 0.09 -0.04 1.79 1.66 2khqA14 LYS 48 HG2 -0.03 0.03 0.02 -0.04 1.46 1.43 2khqA14 LYS 48 HG3 -0.08 0.09 -0.04 -0.04 1.46 1.39 2khqA14 LYS 48 HD2 -0.08 -0.10 -0.47 -0.04 1.69 1.00 2khqA14 LYS 48 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 2khqA14 LYS 48 HE2 -0.05 0.06 -0.04 -0.04 2.99 2.92 2khqA14 LYS 48 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 2khqA14 ARG 49 H -0.12 0.30 0.14 -0.55 8.46 8.22 2khqA14 ARG 49 HA -0.06 0.01 0.49 -0.75 4.34 4.03 2khqA14 ARG 49 HB2 0.03 -0.08 0.07 -0.04 1.90 1.87 2khqA14 ARG 49 HB3 -0.10 0.17 0.22 -0.04 1.80 2.05 2khqA14 ARG 49 HG2 -0.10 -0.03 0.16 -0.04 1.67 1.66 2khqA14 ARG 49 HG3 -0.03 0.01 0.01 -0.04 1.67 1.61 2khqA14 ARG 49 HD2 -0.19 0.05 0.02 -0.04 3.22 3.07 2khqA14 ARG 49 HD3 -0.07 -0.05 0.01 -0.04 3.22 3.08 2khqA14 THR 50 H -0.01 0.11 -0.15 -0.55 8.28 7.69 2khqA14 THR 50 HA 0.05 0.14 0.47 -0.75 4.39 4.28 2khqA14 THR 50 HB 0.03 0.09 -0.03 -0.04 4.32 4.37 2khqA14 THR 50 HG23 0.01 0.03 0.02 -0.04 1.22 1.23 2khqA14 GLU 51 H 0.04 0.03 -0.24 -0.55 8.60 7.88 2khqA14 GLU 51 HA 0.11 0.11 0.42 -0.75 4.29 4.18 2khqA14 GLU 51 HB2 0.08 -0.01 0.13 -0.04 2.09 2.25 2khqA14 GLU 51 HB3 0.11 0.08 0.12 -0.04 1.99 2.26 2khqA14 GLU 51 HG2 0.26 0.06 0.05 -0.04 2.34 2.68 2khqA14 GLU 51 HG3 0.36 -0.01 -0.06 -0.04 2.34 2.59 2khqA14 TYR 52 H 0.16 0.48 -0.29 -0.55 8.29 8.09 2khqA14 TYR 52 HA 0.20 0.06 0.38 -0.75 4.56 4.44 2khqA14 TYR 52 HB2 -0.14 0.11 0.05 -0.04 3.06 3.04 2khqA14 TYR 52 HB3 -0.04 0.07 0.16 -0.04 2.98 3.13 2khqA14 TYR 52 HD2 -0.01 -0.02 0.01 -0.04 7.15 7.08 2khqA14 TYR 52 HE2 0.09 0.05 -0.03 -0.04 6.85 6.92 2khqA14 GLN 53 H 0.11 0.37 -0.31 -0.55 8.47 8.10 2khqA14 GLN 53 HA -0.08 0.03 0.46 -0.75 4.36 4.01 2khqA14 GLN 53 HB2 0.06 -0.01 0.17 -0.04 2.15 2.32 2khqA14 GLN 53 HB3 0.05 0.19 0.14 -0.04 2.02 2.36 2khqA14 GLN 53 HG2 0.04 0.03 0.02 -0.04 2.40 2.45 2khqA14 GLN 53 HG3 0.03 -0.00 -0.09 -0.04 2.39 2.29 2khqA14 GLN 53 HE21 -0.03 -0.08 0.17 -0.04 6.97 6.99 2khqA14 GLN 53 HE22 0.01 0.41 0.16 -0.04 7.69 8.23 2khqA14 LYS 54 H 0.08 0.33 -0.32 -0.55 8.42 7.95 2khqA14 LYS 54 HA 0.03 0.04 0.47 -0.75 4.32 4.11 2khqA14 LYS 54 HB2 0.13 0.20 0.18 -0.04 1.87 2.34 2khqA14 LYS 54 HB3 0.11 -0.01 0.02 -0.04 1.79 1.87 2khqA14 LYS 54 HG2 0.06 0.00 0.04 -0.04 1.46 1.52 2khqA14 LYS 54 HG3 0.05 -0.02 0.04 -0.04 1.46 1.50 2khqA14 LYS 54 HD2 0.05 -0.12 0.00 -0.04 1.69 1.58 2khqA14 LYS 54 HD3 0.07 0.07 0.08 -0.04 1.68 1.86 2khqA14 LYS 54 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 2khqA14 LYS 54 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2khqA14 PHE 55 H 0.18 0.34 -0.20 -0.55 8.34 8.11 2khqA14 PHE 55 HA -0.20 0.06 0.46 -0.75 4.62 4.19 2khqA14 PHE 55 HB2 0.10 0.01 0.09 -0.04 3.15 3.31 2khqA14 PHE 55 HB3 -0.13 0.14 0.21 -0.04 3.06 3.24 2khqA14 PHE 55 HD2 -0.66 0.01 -0.04 -0.04 7.28 6.54 2khqA14 PHE 55 HE2 -0.13 0.06 -0.22 -0.04 7.38 7.05 2khqA14 PHE 55 HZ -0.04 0.05 -0.11 -0.04 7.32 7.18 2khqA14 LEU 56 H -0.24 0.58 -0.05 -0.55 8.37 8.12 2khqA14 LEU 56 HA -0.47 0.00 0.41 -0.75 4.35 3.54 2khqA14 LEU 56 HB2 -0.22 0.12 0.16 -0.04 1.64 1.66 2khqA14 LEU 56 HB3 -0.21 -0.01 0.03 -0.04 1.64 1.40 2khqA14 LEU 56 HG -0.91 0.12 0.04 -0.04 1.64 0.85 2khqA14 LEU 56 HD13 -0.15 -0.02 -0.07 -0.04 0.93 0.64 2khqA14 LEU 56 HD23 -0.31 -0.02 -0.03 -0.04 0.89 0.48 2khqA14 ASN 57 H -0.12 0.46 -0.33 -0.55 8.53 7.99 2khqA14 ASN 57 HA -0.13 0.02 0.32 -0.75 4.76 4.23 2khqA14 ASN 57 HB2 -0.02 0.20 0.20 -0.04 2.88 3.22 2khqA14 ASN 57 HB3 -0.02 0.07 0.20 -0.04 2.79 3.01 2khqA14 ASN 57 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 2khqA14 ASN 57 HD22 0.09 -0.03 -0.01 -0.04 7.74 7.75 2khqA14 GLU 58 H -0.06 0.63 -0.03 -0.55 8.60 8.60 2khqA14 GLU 58 HA -0.03 0.02 0.37 -0.75 4.29 3.90 2khqA14 GLU 58 HB2 0.08 0.01 0.13 -0.04 2.09 2.27 2khqA14 GLU 58 HB3 0.03 0.07 0.11 -0.04 1.99 2.16 2khqA14 GLU 58 HG2 0.05 0.00 -0.15 -0.04 2.34 2.20 2khqA14 GLU 58 HG3 0.04 -0.03 0.03 -0.04 2.34 2.35 2khqA14 TYR 59 H -0.20 0.44 -0.31 -0.55 8.29 7.67 2khqA14 TYR 59 HA -0.28 0.04 0.35 -0.75 4.56 3.91 2khqA14 TYR 59 HB2 -0.88 0.09 0.08 -0.04 3.06 2.31 2khqA14 TYR 59 HB3 -0.52 0.06 0.13 -0.04 2.98 2.61 2khqA14 TYR 59 HD2 -0.65 0.03 -0.20 -0.04 7.15 6.29 2khqA14 TYR 59 HE2 -0.41 -0.09 -0.34 -0.04 6.85 5.97 2khqA14 GLY 60 H -0.07 0.79 -0.11 -0.55 8.43 8.50 2khqA14 GLY 60 HA2 -0.01 -0.04 0.26 -0.51 4.01 3.72 2khqA14 GLY 60 HA3 -0.08 0.08 0.24 -0.51 4.01 3.74 2khqA14 LEU 61 H -0.10 0.50 -0.28 -0.55 8.37 7.94 2khqA14 LEU 61 HA -0.11 -0.06 0.40 -0.75 4.35 3.83 2khqA14 LEU 61 HB2 -0.06 0.14 0.08 -0.04 1.64 1.76 2khqA14 LEU 61 HB3 -0.06 -0.04 0.11 -0.04 1.64 1.61 2khqA14 LEU 61 HG -0.09 0.45 0.10 -0.04 1.64 2.06 2khqA14 LEU 61 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2khqA14 LEU 61 HD23 -0.10 -0.06 0.02 -0.04 0.89 0.71 2khqA14 THR 62 H -0.12 0.28 -0.67 -0.55 8.28 7.22 2khqA14 THR 62 HA -0.15 0.15 0.88 -0.75 4.39 4.52 2khqA14 THR 62 HB -0.29 -0.09 0.15 -0.04 4.32 4.06 2khqA14 THR 62 HG23 -0.06 -0.02 -0.08 -0.04 1.22 1.01 2khqA14 HIS 63 H -0.11 0.30 -0.19 -0.55 8.41 7.86 2khqA14 HIS 63 HA -0.14 0.13 0.76 -0.75 4.63 4.63 2khqA14 HIS 63 HB2 -0.45 0.16 -0.03 -0.04 3.26 2.91 2khqA14 HIS 63 HB3 -0.19 -0.35 0.19 -0.04 3.20 2.81 2khqA14 HIS 63 HD2 -0.16 -0.11 0.04 -0.04 6.97 6.71 2khqA14 HIS 63 HE1 -0.47 -0.02 -0.04 -0.04 7.75 7.17 2khqA14 SER 64 H 0.10 0.04 0.16 -0.55 8.46 8.22 2khqA14 SER 64 HA 0.03 0.34 0.92 -0.75 4.49 5.02 2khqA14 SER 64 HB2 0.05 0.16 0.04 -0.04 3.95 4.15 2khqA14 SER 64 HB3 0.08 -0.14 0.10 -0.04 3.93 3.93 2khqA14 TYR 65 H 0.16 0.21 0.18 -0.55 8.29 8.30 2khqA14 TYR 65 HA 0.01 0.19 0.41 -0.75 4.56 4.41 2khqA14 TYR 65 HB2 0.00 0.07 0.16 -0.04 3.06 3.25 2khqA14 TYR 65 HB3 0.01 -0.02 0.15 -0.04 2.98 3.08 2khqA14 TYR 65 HD2 0.00 0.06 -0.03 -0.04 7.15 7.14 2khqA14 TYR 65 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2khqA14 GLU 66 H 0.14 0.10 -0.06 -0.55 8.60 8.24 2khqA14 GLU 66 HA -0.03 0.11 0.39 -0.75 4.29 4.00 2khqA14 GLU 66 HB2 0.11 -0.03 0.10 -0.04 2.09 2.23 2khqA14 GLU 66 HB3 0.10 0.07 -0.00 -0.04 1.99 2.11 2khqA14 GLU 66 HG2 0.18 -0.06 0.05 -0.04 2.34 2.47 2khqA14 GLU 66 HG3 0.11 0.06 0.04 -0.04 2.34 2.51 2khqA14 THR 67 H 0.08 0.05 -0.29 -0.55 8.28 7.57 2khqA14 THR 67 HA 0.18 0.08 0.40 -0.75 4.39 4.29 2khqA14 THR 67 HB 0.21 0.12 -0.07 -0.04 4.32 4.54 2khqA14 THR 67 HG23 0.14 0.02 0.03 -0.04 1.22 1.37 2khqA14 ILE 68 H 0.02 0.38 -0.22 -0.55 8.25 7.88 2khqA14 ILE 68 HA -0.27 0.06 0.40 -0.75 4.18 3.61 2khqA14 ILE 68 HB 0.09 0.04 -0.03 -0.04 1.89 1.95 2khqA14 ILE 68 HG12 -0.18 -0.04 -0.13 -0.04 1.49 1.10 2khqA14 ILE 68 HG13 -0.25 -0.04 0.04 -0.04 1.21 0.92 2khqA14 ILE 68 HG23 -0.18 0.03 0.03 -0.04 0.93 0.77 2khqA14 ILE 68 HD13 -0.11 0.02 -0.08 -0.04 0.88 0.67 2khqA14 ARG 69 H -0.35 0.66 -0.09 -0.55 8.46 8.12 2khqA14 ARG 69 HA -0.32 0.04 0.41 -0.75 4.34 3.71 2khqA14 ARG 69 HB2 -1.10 0.16 0.11 -0.04 1.90 1.03 2khqA14 ARG 69 HB3 -0.30 -0.02 0.10 -0.04 1.80 1.54 2khqA14 ARG 69 HG2 -0.19 -0.02 0.03 -0.04 1.67 1.45 2khqA14 ARG 69 HG3 -0.29 -0.01 -0.01 -0.04 1.67 1.32 2khqA14 ARG 69 HD2 -0.09 -0.00 -0.17 -0.04 3.22 2.92 2khqA14 ARG 69 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 2khqA14 LYS 70 H -0.19 0.64 -0.05 -0.55 8.42 8.26 2khqA14 LYS 70 HA -0.43 0.02 0.48 -0.75 4.32 3.64 2khqA14 LYS 70 HB2 -0.06 0.21 0.20 -0.04 1.87 2.18 2khqA14 LYS 70 HB3 -0.24 -0.04 -0.04 -0.04 1.79 1.43 2khqA14 LYS 70 HG2 -0.31 -0.04 0.01 -0.04 1.46 1.08 2khqA14 LYS 70 HG3 -0.25 -0.03 0.05 -0.04 1.46 1.19 2khqA14 LYS 70 HD2 -0.14 -0.06 -0.01 -0.04 1.69 1.43 2khqA14 LYS 70 HD3 -0.07 0.19 0.11 -0.04 1.68 1.86 2khqA14 LYS 70 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 2khqA14 LYS 70 HE3 -0.09 0.01 -0.00 -0.04 2.99 2.86 2khqA14 LEU 71 H -0.20 0.49 -0.28 -0.55 8.37 7.83 2khqA14 LEU 71 HA 0.05 -0.01 0.35 -0.75 4.35 3.98 2khqA14 LEU 71 HB2 -0.40 0.10 0.13 -0.04 1.64 1.43 2khqA14 LEU 71 HB3 -0.36 0.12 0.22 -0.04 1.64 1.58 2khqA14 LEU 71 HG -0.01 -0.04 -0.30 -0.04 1.64 1.25 2khqA14 LEU 71 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 2khqA14 LEU 71 HD23 -1.17 0.00 -0.07 -0.04 0.89 -0.39 2khqA14 ASN 72 H -0.15 0.71 -0.12 -0.55 8.53 8.42 2khqA14 ASN 72 HA 0.22 -0.05 0.37 -0.75 4.76 4.54 2khqA14 ASN 72 HB2 -0.02 0.03 0.09 -0.04 2.88 2.94 2khqA14 ASN 72 HB3 -0.07 0.16 0.13 -0.04 2.79 2.97 2khqA14 ASN 72 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.94 2khqA14 ASN 72 HD22 0.04 0.04 -0.07 -0.04 7.74 7.71 2khqA14 SER 73 H -0.19 0.46 -0.35 -0.55 8.46 7.83 2khqA14 SER 73 HA -0.01 0.01 0.35 -0.75 4.49 4.08 2khqA14 SER 73 HB2 -0.16 0.06 0.13 -0.04 3.95 3.94 2khqA14 SER 73 HB3 -0.43 0.15 0.19 -0.04 3.93 3.79 2khqA14 TYR 74 H -0.33 0.59 -0.08 -0.55 8.29 7.92 2khqA14 TYR 74 HA 0.35 0.02 0.38 -0.75 4.56 4.56 2khqA14 TYR 74 HB2 0.27 0.08 0.13 -0.04 3.06 3.50 2khqA14 TYR 74 HB3 0.42 -0.05 0.03 -0.04 2.98 3.34 2khqA14 TYR 74 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 2khqA14 TYR 74 HE2 -0.06 -0.03 -0.13 -0.04 6.85 6.59 2khqA14 ILE 75 H 0.30 0.60 -0.09 -0.55 8.25 8.51 2khqA14 ILE 75 HA 0.41 0.01 0.38 -0.75 4.18 4.23 2khqA14 ILE 75 HB 0.25 0.09 0.11 -0.04 1.89 2.29 2khqA14 ILE 75 HG12 0.14 -0.04 -0.01 -0.04 1.49 1.53 2khqA14 ILE 75 HG13 0.23 0.17 0.06 -0.04 1.21 1.64 2khqA14 ILE 75 HG23 0.23 -0.02 -0.10 -0.04 0.93 1.00 2khqA14 ILE 75 HD13 0.46 -0.02 -0.07 -0.04 0.88 1.21 2khqA14 ARG 76 H 0.12 0.71 -0.11 -0.55 8.46 8.62 2khqA14 ARG 76 HA 0.04 -0.02 0.39 -0.75 4.34 3.99 2khqA14 ARG 76 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 2khqA14 ARG 76 HB3 0.05 0.08 0.11 -0.04 1.80 2.00 2khqA14 ARG 76 HG2 0.03 -0.04 -0.14 -0.04 1.67 1.48 2khqA14 ARG 76 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.59 2khqA14 ARG 76 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 2khqA14 ARG 76 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2khqA14 ASN 77 H 0.13 0.59 -0.20 -0.55 8.53 8.51 2khqA14 ASN 77 HA 0.10 0.01 0.36 -0.75 4.76 4.48 2khqA14 ASN 77 HB2 0.27 0.11 0.14 -0.04 2.88 3.37 2khqA14 ASN 77 HB3 0.46 0.10 0.13 -0.04 2.79 3.44 2khqA14 ASN 77 HD21 0.17 -0.02 0.10 -0.04 7.03 7.24 2khqA14 ASN 77 HD22 0.24 -0.00 0.01 -0.04 7.74 7.95 2khqA14 ALA 78 H -0.31 0.48 -0.26 -0.55 8.40 7.76 2khqA14 ALA 78 HA -1.87 0.03 0.42 -0.75 4.34 2.17 2khqA14 ALA 78 HB3 -0.65 0.03 0.10 -0.04 1.41 0.84 2khqA14 PHE 79 H 0.00 0.61 -0.05 -0.55 8.34 8.35 2khqA14 PHE 79 HA -0.12 0.00 0.44 -0.75 4.62 4.18 2khqA14 PHE 79 HB2 -0.15 0.13 0.14 -0.04 3.15 3.23 2khqA14 PHE 79 HB3 -0.15 -0.02 -0.06 -0.04 3.06 2.80 2khqA14 PHE 79 HD2 -0.23 0.13 0.00 -0.04 7.28 7.14 2khqA14 PHE 79 HE2 -0.67 0.13 0.07 -0.04 7.38 6.87 2khqA14 PHE 79 HZ -1.03 -0.06 0.07 -0.04 7.32 6.27 2khqA14 ASP 80 H 0.06 0.69 -0.18 -0.55 8.40 8.41 2khqA14 ASP 80 HA 0.07 0.03 0.35 -0.75 4.63 4.32 2khqA14 ASP 80 HB2 0.05 0.11 0.07 -0.04 2.71 2.90 2khqA14 ASP 80 HB3 0.06 0.07 0.10 -0.04 2.70 2.88 2khqA14 ASP 81 H 0.02 0.47 -0.32 -0.55 8.40 8.02 2khqA14 ASP 81 HA 0.16 0.05 0.50 -0.75 4.63 4.59 2khqA14 ASP 81 HB2 0.23 0.12 0.15 -0.04 2.71 3.17 2khqA14 ASP 81 HB3 0.08 0.09 0.14 -0.04 2.70 2.98 2khqA14 ALA 82 H 0.07 0.47 -0.13 -0.55 8.40 8.26 2khqA14 ALA 82 HA 0.20 0.00 0.46 -0.75 4.34 4.25 2khqA14 ALA 82 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2khqA14 ILE 83 H 0.09 0.64 -0.20 -0.55 8.25 8.23 2khqA14 ILE 83 HA 0.05 0.34 0.58 -0.75 4.18 4.39 2khqA14 ILE 83 HB 0.08 0.10 0.15 -0.04 1.89 2.18 2khqA14 ILE 83 HG12 0.01 0.14 -0.25 -0.04 1.49 1.35 2khqA14 ILE 83 HG13 0.06 0.07 -0.13 -0.04 1.21 1.17 2khqA14 ILE 83 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 2khqA14 ILE 83 HD13 0.01 -0.06 -0.14 -0.04 0.88 0.65 2khqA14 HIS 84 H 0.19 0.34 -0.31 -0.55 8.41 8.08 2khqA14 HIS 84 HA 0.05 0.01 0.31 -0.75 4.63 4.24 2khqA14 HIS 84 HB2 0.07 0.10 0.19 -0.04 3.26 3.58 2khqA14 HIS 84 HB3 0.08 0.09 0.21 -0.04 3.20 3.54 2khqA14 HIS 84 HD2 0.04 -0.00 0.04 -0.04 6.97 7.00 2khqA14 HIS 84 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.69 2khqA14 GLU 85 H 0.14 0.46 -0.12 -0.55 8.60 8.54 2khqA14 GLU 85 HA -0.05 0.10 0.60 -0.75 4.29 4.18 2khqA14 GLU 85 HB2 0.05 -0.03 0.09 -0.04 2.09 2.15 2khqA14 GLU 85 HB3 0.08 -0.01 0.09 -0.04 1.99 2.11 2khqA14 GLU 85 HG2 0.16 0.15 0.17 -0.04 2.34 2.77 2khqA14 GLU 85 HG3 0.15 -0.20 -0.01 -0.04 2.34 2.24 2khqA14 GLY 86 H 0.07 0.22 -0.54 -0.55 8.43 7.64 2khqA14 GLY 86 HA2 0.03 0.12 0.22 -0.51 4.01 3.87 2khqA14 GLY 86 HA3 0.03 0.10 0.63 -0.51 4.01 4.26 2khqA14 TYR 87 H 0.17 0.29 0.00 -0.55 8.29 8.20 2khqA14 TYR 87 HA -0.00 0.06 0.39 -0.75 4.56 4.25 2khqA14 TYR 87 HB2 0.03 0.00 0.06 -0.04 3.06 3.10 2khqA14 TYR 87 HB3 -0.01 -0.00 0.14 -0.04 2.98 3.07 2khqA14 TYR 87 HD2 -0.09 0.03 0.01 -0.04 7.15 7.06 2khqA14 TYR 87 HE2 -0.09 -0.02 -0.00 -0.04 6.85 6.69 2khqA14 VAL 88 H 0.02 0.36 -0.21 -0.55 8.24 7.86 2khqA14 VAL 88 HA -0.20 0.15 0.83 -0.75 4.13 4.16 2khqA14 VAL 88 HB -0.33 -0.06 -0.19 -0.04 2.12 1.51 2khqA14 VAL 88 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 2khqA14 VAL 88 HG23 -0.13 -0.01 0.03 -0.04 0.95 0.79 2khqA14 ILE 89 H -0.09 0.12 0.09 -0.55 8.25 7.82 2khqA14 ILE 89 HA -0.03 0.17 0.44 -0.75 4.18 4.02 2khqA14 ILE 89 HB -0.04 0.05 0.06 -0.04 1.89 1.92 2khqA14 ILE 89 HG12 -0.04 -0.02 -0.17 -0.04 1.49 1.22 2khqA14 ILE 89 HG13 -0.03 0.04 0.07 -0.04 1.21 1.25 2khqA14 ILE 89 HG23 -0.07 -0.01 0.05 -0.04 0.93 0.86 2khqA14 ILE 89 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.79 2khqA14 LYS 90 H -0.09 0.09 -0.01 -0.55 8.42 7.86 2khqA14 LYS 90 HA -0.07 0.23 0.88 -0.75 4.32 4.60 2khqA14 LYS 90 HB2 -0.15 0.02 0.06 -0.04 1.87 1.75 2khqA14 LYS 90 HB3 -0.10 0.05 -0.13 -0.04 1.79 1.56 2khqA14 LYS 90 HG2 -0.10 -0.09 0.03 -0.04 1.46 1.26 2khqA14 LYS 90 HG3 -0.14 0.02 -0.14 -0.04 1.46 1.16 2khqA14 LYS 90 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.45 2khqA14 LYS 90 HD3 -0.10 0.02 -0.04 -0.04 1.68 1.52 2khqA14 LYS 90 HE2 -0.09 0.00 -0.00 -0.04 2.99 2.86 2khqA14 LYS 90 HE3 -0.11 -0.01 -0.03 -0.04 2.99 2.80 2khqA14 ASN 91 H -0.14 0.21 0.18 -0.55 8.53 8.23 2khqA14 ASN 91 HA -0.45 0.22 0.85 -0.75 4.76 4.62 2khqA14 ASN 91 HB2 -0.70 -0.04 0.05 -0.04 2.88 2.16 2khqA14 ASN 91 HB3 -0.08 0.03 -0.28 -0.04 2.79 2.43 2khqA14 ASN 91 HD21 -0.08 -0.10 -0.12 -0.04 7.03 6.69 2khqA14 ASN 91 HD22 -0.06 0.01 -0.13 -0.04 7.74 7.53 2khqA14 PRO 92 HA -0.26 -0.06 0.60 -0.51 4.44 4.21 2khqA14 PRO 92 HB2 -0.99 0.04 0.09 -0.04 2.28 1.37 2khqA14 PRO 92 HB3 -0.35 -0.05 0.05 -0.04 2.02 1.62 2khqA14 PRO 92 HG2 -1.24 0.02 -0.03 -0.04 2.03 0.75 2khqA14 PRO 92 HG3 -0.66 0.24 -0.27 -0.04 2.03 1.30 2khqA14 PRO 92 HD2 -2.15 0.11 0.11 -0.04 3.68 1.71 2khqA14 PRO 92 HD3 -1.27 0.28 0.19 -0.04 3.65 2.80 2khqA14 THR 93 H -0.23 0.12 0.11 -0.55 8.28 7.73 2khqA14 THR 93 HA 0.07 0.01 0.28 -0.75 4.39 4.00 2khqA14 THR 93 HB -0.02 0.05 0.14 -0.04 4.32 4.44 2khqA14 THR 93 HG23 -0.27 -0.02 -0.09 -0.04 1.22 0.81 2khqA14 TYR 94 H 0.07 -0.14 -0.63 -0.55 8.29 7.04 2khqA14 TYR 94 HA -0.05 0.20 0.40 -0.75 4.56 4.36 2khqA14 TYR 94 HB2 -0.09 0.23 0.05 -0.04 3.06 3.20 2khqA14 TYR 94 HB3 -0.06 -0.21 0.09 -0.04 2.98 2.77 2khqA14 TYR 94 HD2 -0.04 -0.01 -0.07 -0.04 7.15 6.99 2khqA14 TYR 94 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 2khqA14 LYS 95 H 0.15 -0.05 0.01 -0.55 8.42 7.98 2khqA14 LYS 95 HA -0.06 0.31 0.77 -0.75 4.32 4.59 2khqA14 LYS 95 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 2khqA14 LYS 95 HB3 0.11 0.06 -0.13 -0.04 1.79 1.79 2khqA14 LYS 95 HG2 0.19 -0.12 -0.05 -0.04 1.46 1.43 2khqA14 LYS 95 HG3 0.09 0.00 -0.14 -0.04 1.46 1.36 2khqA14 LYS 95 HD2 0.23 0.03 -0.05 -0.04 1.69 1.86 2khqA14 LYS 95 HD3 0.08 -0.04 -0.05 -0.04 1.68 1.63 2khqA14 LYS 95 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2khqA14 LYS 95 HE3 0.08 0.05 -0.01 -0.04 2.99 3.06 2khqA14 ALA 96 H 0.07 0.00 -0.24 -0.55 8.40 7.69 2khqA14 ALA 96 HA 0.07 0.07 0.54 -0.75 4.34 4.27 2khqA14 ALA 96 HB3 0.16 0.01 0.04 -0.04 1.41 1.58 2khqA14 GLU 97 H 0.05 0.10 0.20 -0.55 8.60 8.40 2khqA14 GLU 97 HA 0.05 0.27 0.84 -0.75 4.29 4.69 2khqA14 GLU 97 HB2 0.08 -0.13 0.10 -0.04 2.09 2.10 2khqA14 GLU 97 HB3 0.04 0.12 -0.01 -0.04 1.99 2.09 2khqA14 GLU 97 HG2 0.04 0.08 0.03 -0.04 2.34 2.44 2khqA14 GLU 97 HG3 0.07 -0.06 0.14 -0.04 2.34 2.46 2khqA14 LEU 98 H 0.11 0.16 0.05 -0.55 8.37 8.13 2khqA14 LEU 98 HA -0.01 0.25 0.72 -0.75 4.35 4.56 2khqA14 LEU 98 HB2 0.21 -0.00 0.05 -0.04 1.64 1.86 2khqA14 LEU 98 HB3 -0.07 -0.02 0.08 -0.04 1.64 1.59 2khqA14 LEU 98 HG 0.02 -0.01 -0.30 -0.04 1.64 1.31 2khqA14 LEU 98 HD13 -0.10 -0.00 -0.05 -0.04 0.93 0.74 2khqA14 LEU 98 HD23 -0.09 0.03 -0.22 -0.04 0.89 0.57 2khqA14 HIS 99 H 0.19 0.11 -0.20 -0.55 8.41 7.96 2khqA14 HIS 99 HA 0.07 0.07 0.51 -0.75 4.63 4.52 2khqA14 HIS 99 HB2 0.01 0.04 0.00 -0.04 3.26 3.27 2khqA14 HIS 99 HB3 0.02 -0.04 0.05 -0.04 3.20 3.18 2khqA14 HIS 99 HD2 -0.01 0.00 -0.27 -0.04 6.97 6.65 2khqA14 HIS 99 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 2khqA14 ALA 100 H 0.06 0.15 0.17 -0.55 8.40 8.23 2khqA14 ALA 100 HA -0.19 0.23 0.82 -0.75 4.34 4.44 2khqA14 ALA 100 HB3 0.00 0.07 -0.02 -0.04 1.41 1.42 2khqA14 SER 101 H -0.16 0.29 -0.04 -0.55 8.46 8.00 2khqA14 SER 101 HA -0.01 0.03 0.50 -0.75 4.49 4.26 2khqA14 SER 101 HB2 -0.06 0.09 0.17 -0.04 3.95 4.11 2khqA14 SER 101 HB3 -0.02 0.01 0.17 -0.04 3.93 4.05 2khqA14 VAL 102 H -0.07 0.47 -0.53 -0.55 8.24 7.56 2khqA14 VAL 102 HA -0.25 0.20 0.70 -0.75 4.13 4.03 2khqA14 VAL 102 HB -0.14 -0.03 -0.01 -0.04 2.12 1.89 2khqA14 VAL 102 HG13 -0.57 -0.00 0.08 -0.04 0.97 0.44 2khqA14 VAL 102 HG23 -0.19 0.04 -0.23 -0.04 0.95 0.54 2khqA14 LEU 103 H -0.04 0.19 0.20 -0.55 8.37 8.18 2khqA14 LEU 103 HA -0.02 0.22 0.87 -0.75 4.35 4.67 2khqA14 LEU 103 HB2 0.01 0.09 0.15 -0.04 1.64 1.84 2khqA14 LEU 103 HB3 0.01 0.02 0.21 -0.04 1.64 1.83 2khqA14 LEU 103 HG -0.01 -0.04 -0.19 -0.04 1.64 1.35 2khqA14 LEU 103 HD13 0.04 -0.04 0.09 -0.04 0.93 0.97 2khqA14 LEU 103 HD23 -0.00 0.05 -0.01 -0.04 0.89 0.88 2khqA14 GLU 104 H -0.01 0.13 -0.10 -0.55 8.60 8.07 2khqA14 GLU 104 HA 0.03 0.11 0.28 -0.75 4.29 3.96 2khqA14 GLU 104 HB2 0.02 -0.03 0.00 -0.04 2.09 2.04 2khqA14 GLU 104 HB3 0.02 0.06 -0.02 -0.04 1.99 2.00 2khqA14 GLU 104 HG2 -0.03 0.07 -0.02 -0.04 2.34 2.32 2khqA14 GLU 104 HG3 -0.01 0.05 0.01 -0.04 2.34 2.36 2khqA14 HIS 105 H 0.04 0.02 -0.45 -0.55 8.41 7.47 2khqA14 HIS 105 HA -0.07 -0.04 0.24 -0.75 4.63 4.01 2khqA14 HIS 105 HB2 -0.04 0.15 -0.28 -0.04 3.26 3.05 2khqA14 HIS 105 HB3 -0.03 0.15 0.18 -0.04 3.20 3.46 2khqA14 HIS 105 HD2 -0.22 -0.02 0.12 -0.04 6.97 6.80 2khqA14 HIS 105 HE1 -0.06 0.00 0.02 -0.04 7.75 7.66 2khqA14 HIS 106 H 0.13 0.01 -0.16 -0.55 8.41 7.85 2khqA14 HIS 106 HA 0.12 0.29 0.49 -0.75 4.63 4.78 2khqA14 HIS 106 HB2 0.06 0.02 -0.12 -0.04 3.26 3.18 2khqA14 HIS 106 HB3 0.09 -0.04 0.05 -0.04 3.20 3.26 2khqA14 HIS 106 HD2 0.09 0.06 -0.02 -0.04 6.97 7.06 2khqA14 HIS 106 HE1 0.06 0.01 0.01 -0.04 7.75 7.78 2khqA14 HIS 107 H -0.14 0.12 -0.58 -0.55 8.41 7.28 2khqA14 HIS 107 HA -0.05 0.02 0.23 -0.75 4.63 4.07 2khqA14 HIS 107 HB2 -0.09 0.26 -0.07 -0.04 3.26 3.32 2khqA14 HIS 107 HB3 -0.00 0.00 0.14 -0.04 3.20 3.30 2khqA14 HIS 107 HD2 -0.09 0.01 -0.19 -0.04 6.97 6.66 2khqA14 HIS 107 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.72 2khqA14 HIS 108 H 0.20 -0.12 -0.74 -0.55 8.41 7.20 2khqA14 HIS 108 HA 0.12 0.16 0.50 -0.75 4.63 4.65 2khqA14 HIS 108 HB2 0.14 0.03 -0.01 -0.04 3.26 3.39 2khqA14 HIS 108 HB3 0.12 -0.09 -0.03 -0.04 3.20 3.16 2khqA14 HIS 108 HD2 0.08 -0.01 0.02 -0.04 6.97 7.01 2khqA14 HIS 108 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 2khqA14 HIS 109 H 0.07 -0.18 -0.23 -0.55 8.41 7.52 2khqA14 HIS 109 HA 0.04 -0.05 0.26 -0.75 4.63 4.13 2khqA14 HIS 109 HB2 -0.03 0.39 0.21 -0.04 3.26 3.79 2khqA14 HIS 109 HB3 0.01 -0.08 0.08 -0.04 3.20 3.16 2khqA14 HIS 109 HD2 -0.01 0.23 -0.38 -0.04 6.97 6.77 2khqA14 HIS 109 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 2khqA14 HIS 110 H 0.18 0.12 0.02 -0.55 8.41 8.18 2khqA14 HIS 110 HA 0.11 0.21 0.30 -0.75 4.63 4.50 2khqA14 HIS 110 HB2 0.06 0.01 -0.36 -0.04 3.26 2.93 2khqA14 HIS 110 HB3 0.02 0.01 0.03 -0.04 3.20 3.21 2khqA14 HIS 110 HD2 -0.01 0.01 0.03 -0.04 6.97 6.95 2khqA14 HIS 110 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71