============================================================================= 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 2.316 3.831 2.645 -99.200 -91.000 TYR 7 0.840 -1.462 3.565 9.179 -99.200 -91.000 PHE 8 1.000 -0.620 -1.957 2.581 -99.200 -91.000 TYR 9 0.840 1.363 -7.666 8.274 -99.200 -91.000 TRP 11 1.040 -5.901 0.180 6.998 -99.200 -91.000 TRP6 11 1.020 -5.578 -0.617 4.801 -99.200 -91.000 TYR 12 0.840 -4.197 -7.716 5.405 -99.200 -91.000 HIS 19 0.900 -13.633 -8.326 8.260 -99.200 -91.000 HIS 27 0.900 -3.952 -10.121 -5.038 -99.200 -91.000 TYR 28 0.840 -4.895 -5.826 1.732 -99.200 -91.000 TYR 32 0.840 4.761 -5.615 5.672 -99.200 -91.000 HIS 34 0.900 7.076 -5.244 -4.947 -99.200 -91.000 HIS 38 0.900 10.352 0.836 -4.317 -99.200 -91.000 PHE 39 1.000 7.028 4.489 -0.348 -99.200 -91.000 HIS 41 0.900 14.315 3.369 9.316 -99.200 -91.000 TYR 52 0.840 0.989 5.742 -4.479 -99.200 -91.000 PHE 55 1.000 4.978 0.851 -4.050 -99.200 -91.000 TYR 59 0.840 2.737 -4.173 -7.101 -99.200 -91.000 HIS 63 0.900 3.836 -7.858 -8.402 -99.200 -91.000 TYR 65 0.840 -4.367 -0.944 -15.055 -99.200 -91.000 TYR 74 0.840 -5.438 -4.376 -1.954 -99.200 -91.000 PHE 79 1.000 -1.355 7.391 1.681 -99.200 -91.000 HIS 84 0.900 -13.555 10.052 8.616 -99.200 -91.000 TYR 87 0.840 -1.411 8.517 12.648 -99.200 -91.000 TYR 94 0.840 -3.650 15.877 -7.700 -99.200 -91.000 HIS 99 0.900 3.205 5.539 -16.542 -99.200 -91.000 HIS 105 0.900 -1.631 -10.624 -28.754 -99.200 -91.000 HIS 106 0.900 4.428 -5.650 -27.993 -99.200 -91.000 HIS 107 0.900 8.232 -12.838 -29.994 -99.200 -91.000 HIS 108 0.900 7.749 -7.691 -24.356 -99.200 -91.000 HIS 109 0.900 12.038 -2.081 -28.427 -99.200 -91.000 HIS 110 0.900 19.561 -5.170 -26.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khqA7 MET 1 HA 0.03 -0.03 0.18 -0.75 4.52 3.94 2khqA7 MET 1 HB2 -0.05 0.02 0.04 -0.04 2.15 2.12 2khqA7 MET 1 HB3 -0.05 -0.05 -0.10 -0.04 2.03 1.79 2khqA7 MET 1 HG2 -0.09 0.05 0.07 -0.04 2.63 2.61 2khqA7 MET 1 HG3 -0.17 0.01 0.04 -0.04 2.56 2.40 2khqA7 MET 1 HE3 -0.21 0.02 0.07 -0.04 2.10 1.94 2khqA7 ILE 2 H 0.06 0.09 0.09 -0.55 8.25 7.94 2khqA7 ILE 2 HA 0.11 0.12 0.51 -0.75 4.18 4.16 2khqA7 ILE 2 HB 0.21 0.05 0.07 -0.04 1.89 2.18 2khqA7 ILE 2 HG12 0.34 0.00 -0.08 -0.04 1.49 1.72 2khqA7 ILE 2 HG13 0.25 0.17 -0.08 -0.04 1.21 1.51 2khqA7 ILE 2 HG23 0.21 -0.02 -0.01 -0.04 0.93 1.08 2khqA7 ILE 2 HD13 0.16 -0.01 -0.00 -0.04 0.88 0.99 2khqA7 THR 3 H 0.13 0.15 0.16 -0.55 8.28 8.17 2khqA7 THR 3 HA 0.13 0.15 0.49 -0.75 4.39 4.40 2khqA7 THR 3 HB 0.20 -0.07 0.01 -0.04 4.32 4.43 2khqA7 THR 3 HG23 0.15 0.07 -0.13 -0.04 1.22 1.27 2khqA7 PHE 4 H 0.24 0.92 0.26 -0.55 8.34 9.21 2khqA7 PHE 4 HA 0.04 0.02 0.32 -0.75 4.62 4.25 2khqA7 PHE 4 HB2 -0.15 0.10 -0.17 -0.04 3.15 2.89 2khqA7 PHE 4 HB3 -0.12 0.06 0.04 -0.04 3.06 3.00 2khqA7 PHE 4 HD2 -0.43 -0.01 -0.01 -0.04 7.28 6.79 2khqA7 PHE 4 HE2 -0.62 0.00 -0.04 -0.04 7.38 6.68 2khqA7 PHE 4 HZ -0.40 -0.01 -0.02 -0.04 7.32 6.85 2khqA7 ALA 5 H 0.21 0.27 -0.17 -0.55 8.40 8.15 2khqA7 ALA 5 HA 0.03 0.06 0.32 -0.75 4.34 4.00 2khqA7 ALA 5 HB3 0.12 0.06 -0.05 -0.04 1.41 1.49 2khqA7 ASP 6 H 0.23 0.13 -0.20 -0.55 8.40 8.01 2khqA7 ASP 6 HA 0.33 0.08 0.35 -0.75 4.63 4.63 2khqA7 ASP 6 HB2 0.20 -0.02 0.09 -0.04 2.71 2.94 2khqA7 ASP 6 HB3 0.18 0.03 0.03 -0.04 2.70 2.91 2khqA7 TYR 7 H 0.30 0.49 -0.37 -0.55 8.29 8.16 2khqA7 TYR 7 HA 0.15 0.05 0.52 -0.75 4.56 4.52 2khqA7 TYR 7 HB2 0.16 -0.00 -0.03 -0.04 3.06 3.15 2khqA7 TYR 7 HB3 0.12 0.07 0.07 -0.04 2.98 3.20 2khqA7 TYR 7 HD2 0.09 0.01 -0.10 -0.04 7.15 7.11 2khqA7 TYR 7 HE2 -0.11 0.06 -0.05 -0.04 6.85 6.71 2khqA7 PHE 8 H 0.24 0.56 -0.16 -0.55 8.34 8.42 2khqA7 PHE 8 HA 0.07 0.00 0.34 -0.75 4.62 4.27 2khqA7 PHE 8 HB2 -0.47 0.09 0.14 -0.04 3.15 2.87 2khqA7 PHE 8 HB3 0.08 0.12 0.19 -0.04 3.06 3.40 2khqA7 PHE 8 HD2 0.05 0.01 -0.09 -0.04 7.28 7.22 2khqA7 PHE 8 HE2 0.24 0.03 -0.10 -0.04 7.38 7.51 2khqA7 PHE 8 HZ 0.19 -0.01 -0.02 -0.04 7.32 7.44 2khqA7 TYR 9 H 0.35 0.46 -0.16 -0.55 8.29 8.39 2khqA7 TYR 9 HA -0.10 0.03 0.38 -0.75 4.56 4.11 2khqA7 TYR 9 HB2 -1.02 0.03 0.08 -0.04 3.06 2.11 2khqA7 TYR 9 HB3 -0.26 0.07 0.06 -0.04 2.98 2.81 2khqA7 TYR 9 HD2 -0.36 0.02 -0.12 -0.04 7.15 6.64 2khqA7 TYR 9 HE2 -0.06 0.00 -0.05 -0.04 6.85 6.70 2khqA7 GLN 10 H 0.09 0.40 -0.27 -0.55 8.47 8.14 2khqA7 GLN 10 HA -0.06 0.02 0.39 -0.75 4.36 3.95 2khqA7 GLN 10 HB2 0.06 0.11 0.17 -0.04 2.15 2.45 2khqA7 GLN 10 HB3 -0.06 0.04 0.21 -0.04 2.02 2.18 2khqA7 GLN 10 HG2 -0.06 -0.01 -0.19 -0.04 2.40 2.10 2khqA7 GLN 10 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 2khqA7 GLN 10 HE21 -0.00 0.00 -0.05 -0.04 6.97 6.89 2khqA7 GLN 10 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.67 2khqA7 TRP 11 H -0.13 0.79 -0.04 -0.55 7.97 8.04 2khqA7 TRP 11 HA -0.33 0.02 0.37 -0.75 4.62 3.92 2khqA7 TRP 11 HB2 -0.77 -0.02 0.09 -0.04 3.23 2.49 2khqA7 TRP 11 HB3 -0.51 0.14 0.16 -0.04 3.23 2.98 2khqA7 TRP 11 HD1 -0.14 0.01 0.01 -0.04 7.22 7.06 2khqA7 TRP 11 HE1 -0.04 0.02 -0.07 -0.04 10.20 10.07 2khqA7 TRP 11 HE3 -0.61 0.24 0.09 -0.04 7.59 7.27 2khqA7 TRP 11 HZ2 0.05 -0.02 -0.15 -0.04 7.44 7.28 2khqA7 TRP 11 HZ3 -0.36 -0.05 -0.04 -0.04 7.13 6.64 2khqA7 TRP 11 HH2 0.20 -0.02 0.05 -0.04 7.19 7.39 2khqA7 TYR 12 H -0.23 0.54 -0.24 -0.55 8.29 7.82 2khqA7 TYR 12 HA -1.38 -0.08 0.52 -0.75 4.56 2.87 2khqA7 TYR 12 HB2 -0.95 -0.02 0.10 -0.04 3.06 2.15 2khqA7 TYR 12 HB3 -0.70 0.14 0.21 -0.04 2.98 2.59 2khqA7 TYR 12 HD2 -1.26 0.01 -0.02 -0.04 7.15 5.84 2khqA7 TYR 12 HE2 -0.62 0.01 -0.15 -0.04 6.85 6.05 2khqA7 GLU 13 H -0.58 0.80 -0.01 -0.55 8.60 8.26 2khqA7 GLU 13 HA -0.87 -0.05 0.28 -0.75 4.29 2.90 2khqA7 GLU 13 HB2 -0.69 0.14 0.14 -0.04 2.09 1.64 2khqA7 GLU 13 HB3 -0.31 0.05 0.09 -0.04 1.99 1.78 2khqA7 GLU 13 HG2 -0.38 -0.05 0.05 -0.04 2.34 1.92 2khqA7 GLU 13 HG3 -0.13 -0.04 -0.01 -0.04 2.34 2.12 2khqA7 VAL 14 H -0.41 0.52 -0.31 -0.55 8.24 7.50 2khqA7 VAL 14 HA -0.24 0.05 0.51 -0.75 4.13 3.70 2khqA7 VAL 14 HB -0.23 0.06 0.10 -0.04 2.12 2.01 2khqA7 VAL 14 HG13 -0.12 -0.02 -0.05 -0.04 0.97 0.73 2khqA7 VAL 14 HG23 -0.14 0.03 0.00 -0.04 0.95 0.81 2khqA7 ASN 15 H -0.57 0.27 -0.22 -0.55 8.53 7.47 2khqA7 ASN 15 HA -0.23 0.19 0.77 -0.75 4.76 4.74 2khqA7 ASN 15 HB2 -0.71 0.23 0.23 -0.04 2.88 2.59 2khqA7 ASN 15 HB3 -0.39 -0.06 0.02 -0.04 2.79 2.32 2khqA7 ASN 15 HD21 -0.15 0.01 0.01 -0.04 7.03 6.86 2khqA7 ASN 15 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.64 2khqA7 LYS 16 H -0.78 0.24 0.30 -0.55 8.42 7.63 2khqA7 LYS 16 HA -0.21 0.06 0.25 -0.75 4.32 3.66 2khqA7 LYS 16 HB2 -0.56 0.02 0.04 -0.04 1.87 1.33 2khqA7 LYS 16 HB3 -0.31 -0.05 0.08 -0.04 1.79 1.47 2khqA7 LYS 16 HG2 -1.11 0.05 0.14 -0.04 1.46 0.50 2khqA7 LYS 16 HG3 -0.68 -0.02 0.03 -0.04 1.46 0.74 2khqA7 LYS 16 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.44 2khqA7 LYS 16 HD3 -0.35 -0.01 -0.13 -0.04 1.68 1.15 2khqA7 LYS 16 HE2 -0.54 0.04 -0.04 -0.04 2.99 2.41 2khqA7 LYS 16 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.93 2khqA7 LEU 17 H -0.83 0.45 -0.29 -0.55 8.37 7.15 2khqA7 LEU 17 HA -1.03 -0.08 0.17 -0.75 4.35 2.65 2khqA7 LEU 17 HB2 -0.93 -0.05 0.07 -0.04 1.64 0.69 2khqA7 LEU 17 HB3 -0.50 0.16 0.03 -0.04 1.64 1.28 2khqA7 LEU 17 HG -0.33 -0.02 -0.24 -0.04 1.64 1.01 2khqA7 LEU 17 HD13 -0.44 -0.04 -0.03 -0.04 0.93 0.38 2khqA7 LEU 17 HD23 -0.29 -0.01 0.02 -0.04 0.89 0.58 2khqA7 PRO 18 HA -0.25 0.06 0.34 -0.51 4.44 4.08 2khqA7 PRO 18 HB2 -0.57 0.01 -0.05 -0.04 2.28 1.64 2khqA7 PRO 18 HB3 -0.28 -0.02 0.07 -0.04 2.02 1.75 2khqA7 PRO 18 HG2 -0.41 0.06 0.02 -0.04 2.03 1.66 2khqA7 PRO 18 HG3 -0.29 0.02 0.02 -0.04 2.03 1.73 2khqA7 PRO 18 HD2 -0.34 0.26 -0.15 -0.04 3.68 3.41 2khqA7 PRO 18 HD3 -0.39 0.12 -0.10 -0.04 3.65 3.24 2khqA7 HIS 19 H -0.24 0.30 -0.38 -0.55 8.41 7.54 2khqA7 HIS 19 HA -0.08 0.09 0.49 -0.75 4.63 4.37 2khqA7 HIS 19 HB2 -0.13 0.03 0.07 -0.04 3.26 3.18 2khqA7 HIS 19 HB3 -0.08 -0.08 0.04 -0.04 3.20 3.04 2khqA7 HIS 19 HD2 -0.07 -0.03 -0.03 -0.04 6.97 6.80 2khqA7 HIS 19 HE1 -0.14 0.03 0.04 -0.04 7.75 7.64 2khqA7 VAL 20 H -0.07 0.46 -0.03 -0.55 8.24 8.05 2khqA7 VAL 20 HA 0.04 0.00 0.48 -0.75 4.13 3.90 2khqA7 VAL 20 HB 0.09 -0.21 0.01 -0.04 2.12 1.97 2khqA7 VAL 20 HG13 -0.02 0.03 -0.01 -0.04 0.97 0.94 2khqA7 VAL 20 HG23 0.03 0.09 -0.15 -0.04 0.95 0.88 2khqA7 SER 21 H 0.06 0.01 0.16 -0.55 8.46 8.15 2khqA7 SER 21 HA 0.03 0.27 0.53 -0.75 4.49 4.56 2khqA7 SER 21 HB2 0.05 0.14 0.15 -0.04 3.95 4.26 2khqA7 SER 21 HB3 0.08 -0.26 0.08 -0.04 3.93 3.79 2khqA7 GLU 22 H 0.04 0.19 0.18 -0.55 8.60 8.46 2khqA7 GLU 22 HA 0.05 0.20 0.39 -0.75 4.29 4.16 2khqA7 GLU 22 HB2 0.03 0.06 0.18 -0.04 2.09 2.32 2khqA7 GLU 22 HB3 0.04 -0.03 0.08 -0.04 1.99 2.05 2khqA7 GLU 22 HG2 0.03 0.06 0.07 -0.04 2.34 2.45 2khqA7 GLU 22 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2khqA7 SER 23 H 0.08 0.10 -0.02 -0.55 8.46 8.07 2khqA7 SER 23 HA 0.08 0.12 0.45 -0.75 4.49 4.39 2khqA7 SER 23 HB2 0.19 0.05 -0.03 -0.04 3.95 4.12 2khqA7 SER 23 HB3 0.09 0.07 0.09 -0.04 3.93 4.14 2khqA7 THR 24 H 0.15 0.02 -0.33 -0.55 8.28 7.57 2khqA7 THR 24 HA 0.32 0.04 0.33 -0.75 4.39 4.33 2khqA7 THR 24 HB 0.13 0.17 0.04 -0.04 4.32 4.62 2khqA7 THR 24 HG23 0.19 0.02 -0.03 -0.04 1.22 1.36 2khqA7 LYS 25 H 0.13 0.56 -0.36 -0.55 8.42 8.20 2khqA7 LYS 25 HA 0.10 0.03 0.39 -0.75 4.32 4.09 2khqA7 LYS 25 HB2 0.10 0.24 0.20 -0.04 1.87 2.36 2khqA7 LYS 25 HB3 0.12 -0.07 -0.01 -0.04 1.79 1.80 2khqA7 LYS 25 HG2 0.13 0.01 -0.03 -0.04 1.46 1.53 2khqA7 LYS 25 HG3 0.07 0.26 -0.08 -0.04 1.46 1.67 2khqA7 LYS 25 HD2 0.00 0.07 -0.07 -0.04 1.69 1.66 2khqA7 LYS 25 HD3 0.05 -0.07 0.01 -0.04 1.68 1.62 2khqA7 LYS 25 HE2 -0.03 0.10 -0.02 -0.04 2.99 3.00 2khqA7 LYS 25 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.89 2khqA7 ARG 26 H 0.11 0.46 -0.17 -0.55 8.46 8.31 2khqA7 ARG 26 HA 0.11 -0.00 0.28 -0.75 4.34 3.96 2khqA7 ARG 26 HB2 0.01 0.09 0.10 -0.04 1.90 2.05 2khqA7 ARG 26 HB3 0.04 -0.03 0.08 -0.04 1.80 1.85 2khqA7 ARG 26 HG2 0.07 0.34 0.15 -0.04 1.67 2.18 2khqA7 ARG 26 HG3 0.05 -0.03 0.02 -0.04 1.67 1.66 2khqA7 ARG 26 HD2 0.08 -0.01 -0.00 -0.04 3.22 3.24 2khqA7 ARG 26 HD3 0.09 -0.10 -0.13 -0.04 3.22 3.04 2khqA7 HIS 27 H 0.20 0.45 -0.31 -0.55 8.41 8.20 2khqA7 HIS 27 HA 0.15 0.02 0.58 -0.75 4.63 4.62 2khqA7 HIS 27 HB2 0.12 0.26 0.16 -0.04 3.26 3.76 2khqA7 HIS 27 HB3 0.26 -0.04 -0.03 -0.04 3.20 3.35 2khqA7 HIS 27 HD2 0.13 -0.02 0.03 -0.04 6.97 7.07 2khqA7 HIS 27 HE1 0.09 -0.04 -0.09 -0.04 7.75 7.66 2khqA7 TYR 28 H 0.18 0.52 -0.15 -0.55 8.29 8.30 2khqA7 TYR 28 HA 0.17 0.00 0.50 -0.75 4.56 4.47 2khqA7 TYR 28 HB2 -0.74 0.27 0.24 -0.04 3.06 2.80 2khqA7 TYR 28 HB3 -0.76 -0.06 -0.02 -0.04 2.98 2.10 2khqA7 TYR 28 HD2 -0.55 0.17 0.01 -0.04 7.15 6.74 2khqA7 TYR 28 HE2 -0.37 -0.02 -0.03 -0.04 6.85 6.40 2khqA7 GLU 29 H 0.15 0.64 0.03 -0.55 8.60 8.88 2khqA7 GLU 29 HA 0.36 0.02 0.43 -0.75 4.29 4.34 2khqA7 GLU 29 HB2 0.16 0.00 0.16 -0.04 2.09 2.37 2khqA7 GLU 29 HB3 0.19 0.00 -0.04 -0.04 1.99 2.10 2khqA7 GLU 29 HG2 0.17 0.00 -0.03 -0.04 2.34 2.44 2khqA7 GLU 29 HG3 0.28 -0.02 0.01 -0.04 2.34 2.57 2khqA7 SER 30 H 0.19 0.69 -0.23 -0.55 8.46 8.57 2khqA7 SER 30 HA 0.24 0.02 0.43 -0.75 4.49 4.42 2khqA7 SER 30 HB2 0.18 0.10 0.15 -0.04 3.95 4.34 2khqA7 SER 30 HB3 0.22 -0.06 0.04 -0.04 3.93 4.10 2khqA7 ALA 31 H 0.25 0.52 -0.22 -0.55 8.40 8.39 2khqA7 ALA 31 HA 0.11 0.00 0.47 -0.75 4.34 4.17 2khqA7 ALA 31 HB3 0.11 0.03 0.14 -0.04 1.41 1.65 2khqA7 TYR 32 H 0.43 0.85 -0.07 -0.55 8.29 8.94 2khqA7 TYR 32 HA 0.10 -0.04 0.31 -0.75 4.56 4.18 2khqA7 TYR 32 HB2 0.55 -0.01 0.07 -0.04 3.06 3.62 2khqA7 TYR 32 HB3 0.29 0.15 0.19 -0.04 2.98 3.57 2khqA7 TYR 32 HD2 0.20 0.03 0.03 -0.04 7.15 7.37 2khqA7 TYR 32 HE2 -0.03 -0.00 -0.18 -0.04 6.85 6.60 2khqA7 LYS 33 H 0.21 0.55 -0.24 -0.55 8.42 8.38 2khqA7 LYS 33 HA -0.24 0.02 0.38 -0.75 4.32 3.72 2khqA7 LYS 33 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.79 2khqA7 LYS 33 HB3 0.05 0.04 0.10 -0.04 1.79 1.93 2khqA7 LYS 33 HG2 0.21 0.15 0.22 -0.04 1.46 2.00 2khqA7 LYS 33 HG3 -0.00 0.00 -0.05 -0.04 1.46 1.36 2khqA7 LYS 33 HD2 0.14 -0.02 0.02 -0.04 1.69 1.78 2khqA7 LYS 33 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2khqA7 LYS 33 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.98 2khqA7 LYS 33 HE3 0.16 0.03 -0.23 -0.04 2.99 2.91 2khqA7 HIS 34 H 0.30 0.47 -0.19 -0.55 8.41 8.45 2khqA7 HIS 34 HA 0.23 0.05 0.49 -0.75 4.63 4.64 2khqA7 HIS 34 HB2 0.33 0.14 0.19 -0.04 3.26 3.89 2khqA7 HIS 34 HB3 0.48 -0.05 -0.01 -0.04 3.20 3.57 2khqA7 HIS 34 HD2 0.21 0.32 0.09 -0.04 6.97 7.54 2khqA7 HIS 34 HE1 0.08 0.01 -0.04 -0.04 7.75 7.76 2khqA7 ILE 35 H 0.24 0.71 -0.09 -0.55 8.25 8.56 2khqA7 ILE 35 HA 0.13 -0.00 0.44 -0.75 4.18 4.00 2khqA7 ILE 35 HB -0.07 0.12 0.12 -0.04 1.89 2.02 2khqA7 ILE 35 HG12 -0.31 -0.07 -0.02 -0.04 1.49 1.04 2khqA7 ILE 35 HG13 -0.02 0.27 0.03 -0.04 1.21 1.45 2khqA7 ILE 35 HG23 -0.11 -0.02 -0.22 -0.04 0.93 0.55 2khqA7 ILE 35 HD13 -1.01 -0.02 -0.12 -0.04 0.88 -0.32 2khqA7 LYS 36 H -0.05 0.70 -0.13 -0.55 8.42 8.39 2khqA7 LYS 36 HA 0.04 -0.03 0.26 -0.75 4.32 3.84 2khqA7 LYS 36 HB2 -0.38 -0.03 0.07 -0.04 1.87 1.49 2khqA7 LYS 36 HB3 -0.23 0.12 0.13 -0.04 1.79 1.77 2khqA7 LYS 36 HG2 -0.08 0.03 -0.29 -0.04 1.46 1.08 2khqA7 LYS 36 HG3 -0.05 -0.04 -0.00 -0.04 1.46 1.32 2khqA7 LYS 36 HD2 -0.18 0.02 -0.04 -0.04 1.69 1.44 2khqA7 LYS 36 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 2khqA7 LYS 36 HE2 -0.08 -0.05 -0.05 -0.04 2.99 2.77 2khqA7 LYS 36 HE3 -0.78 0.03 -0.07 -0.04 2.99 2.13 2khqA7 ASP 37 H 0.01 0.46 -0.31 -0.55 8.40 8.01 2khqA7 ASP 37 HA -0.07 0.01 0.32 -0.75 4.63 4.13 2khqA7 ASP 37 HB2 -0.09 0.04 0.12 -0.04 2.71 2.75 2khqA7 ASP 37 HB3 -0.02 0.07 0.14 -0.04 2.70 2.85 2khqA7 HIS 38 H 0.14 0.37 -0.31 -0.55 8.41 8.07 2khqA7 HIS 38 HA -0.12 0.11 0.73 -0.75 4.63 4.60 2khqA7 HIS 38 HB2 -0.32 0.07 0.18 -0.04 3.26 3.15 2khqA7 HIS 38 HB3 -0.68 -0.08 0.00 -0.04 3.20 2.40 2khqA7 HIS 38 HD2 0.34 0.24 0.07 -0.04 6.97 7.57 2khqA7 HIS 38 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 2khqA7 PHE 39 H 0.09 0.75 0.07 -0.55 8.34 8.69 2khqA7 PHE 39 HA 0.10 0.10 0.62 -0.75 4.62 4.69 2khqA7 PHE 39 HB2 0.16 0.07 0.16 -0.04 3.15 3.50 2khqA7 PHE 39 HB3 0.16 -0.09 0.18 -0.04 3.06 3.27 2khqA7 PHE 39 HD2 0.02 0.03 0.03 -0.04 7.28 7.32 2khqA7 PHE 39 HE2 -0.45 -0.05 -0.07 -0.04 7.38 6.78 2khqA7 PHE 39 HZ -0.01 -0.03 -0.23 -0.04 7.32 7.01 2khqA7 ARG 40 H 0.06 0.41 -0.56 -0.55 8.46 7.83 2khqA7 ARG 40 HA 0.05 0.18 0.31 -0.75 4.34 4.12 2khqA7 ARG 40 HB2 -0.03 -0.09 0.08 -0.04 1.90 1.81 2khqA7 ARG 40 HB3 -0.12 -0.05 0.02 -0.04 1.80 1.61 2khqA7 ARG 40 HG2 -0.04 0.17 0.07 -0.04 1.67 1.83 2khqA7 ARG 40 HG3 -0.04 0.12 -0.15 -0.04 1.67 1.56 2khqA7 ARG 40 HD2 -0.09 -0.09 0.02 -0.04 3.22 3.02 2khqA7 ARG 40 HD3 -0.08 0.04 0.07 -0.04 3.22 3.21 2khqA7 HIS 41 H 0.16 0.11 -0.19 -0.55 8.41 7.94 2khqA7 HIS 41 HA 0.08 0.20 0.78 -0.75 4.63 4.94 2khqA7 HIS 41 HB2 0.05 -0.02 0.02 -0.04 3.26 3.28 2khqA7 HIS 41 HB3 0.05 -0.01 0.21 -0.04 3.20 3.41 2khqA7 HIS 41 HD2 0.06 0.19 0.21 -0.04 6.97 7.38 2khqA7 HIS 41 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 2khqA7 LYS 42 H 0.25 0.42 -0.32 -0.55 8.42 8.21 2khqA7 LYS 42 HA 0.13 0.17 0.83 -0.75 4.32 4.69 2khqA7 LYS 42 HB2 0.30 0.00 0.02 -0.04 1.87 2.15 2khqA7 LYS 42 HB3 0.37 -0.03 0.12 -0.04 1.79 2.22 2khqA7 LYS 42 HG2 0.17 -0.07 -0.10 -0.04 1.46 1.42 2khqA7 LYS 42 HG3 0.05 0.13 -0.21 -0.04 1.46 1.39 2khqA7 LYS 42 HD2 0.21 -0.04 -0.00 -0.04 1.69 1.82 2khqA7 LYS 42 HD3 0.08 0.23 -0.05 -0.04 1.68 1.89 2khqA7 LYS 42 HE2 0.08 -0.09 0.13 -0.04 2.99 3.06 2khqA7 LYS 42 HE3 0.13 -0.02 -0.03 -0.04 2.99 3.03 2khqA7 LEU 43 H 0.05 0.19 0.12 -0.55 8.37 8.18 2khqA7 LEU 43 HA 0.06 0.16 0.48 -0.75 4.35 4.29 2khqA7 LEU 43 HB2 -0.03 -0.07 0.02 -0.04 1.64 1.52 2khqA7 LEU 43 HB3 -0.05 0.02 0.02 -0.04 1.64 1.58 2khqA7 LEU 43 HG 0.01 0.01 0.01 -0.04 1.64 1.63 2khqA7 LEU 43 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 2khqA7 LEU 43 HD23 0.01 -0.00 -0.37 -0.04 0.89 0.49 2khqA7 LEU 44 H -0.01 0.66 0.19 -0.55 8.37 8.66 2khqA7 LEU 44 HA 0.07 0.02 0.34 -0.75 4.35 4.01 2khqA7 LEU 44 HB2 -0.08 0.02 -0.05 -0.04 1.64 1.49 2khqA7 LEU 44 HB3 -0.22 0.03 0.11 -0.04 1.64 1.52 2khqA7 LEU 44 HG -0.12 0.02 -0.38 -0.04 1.64 1.12 2khqA7 LEU 44 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 2khqA7 LEU 44 HD23 -0.76 0.02 -0.10 -0.04 0.89 0.01 2khqA7 LYS 45 H -0.14 0.15 -0.13 -0.55 8.42 7.74 2khqA7 LYS 45 HA -0.10 0.13 0.52 -0.75 4.32 4.11 2khqA7 LYS 45 HB2 -0.14 -0.04 0.20 -0.04 1.87 1.85 2khqA7 LYS 45 HB3 -0.21 0.16 0.18 -0.04 1.79 1.87 2khqA7 LYS 45 HG2 -0.18 -0.07 0.02 -0.04 1.46 1.19 2khqA7 LYS 45 HG3 -0.11 0.01 -0.30 -0.04 1.46 1.01 2khqA7 LYS 45 HD2 -0.13 -0.02 -0.01 -0.04 1.69 1.49 2khqA7 LYS 45 HD3 -0.22 0.12 0.04 -0.04 1.68 1.58 2khqA7 LYS 45 HE2 -0.10 0.04 -0.01 -0.04 2.99 2.88 2khqA7 LYS 45 HE3 -0.11 -0.03 -0.04 -0.04 2.99 2.78 2khqA7 ASP 46 H -0.10 0.30 -0.79 -0.55 8.40 7.26 2khqA7 ASP 46 HA -0.07 0.22 0.68 -0.75 4.63 4.71 2khqA7 ASP 46 HB2 -0.04 -0.05 -0.03 -0.04 2.71 2.54 2khqA7 ASP 46 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.65 2khqA7 ILE 47 H -0.17 0.18 -0.40 -0.55 8.25 7.31 2khqA7 ILE 47 HA -0.14 -0.02 0.46 -0.75 4.18 3.72 2khqA7 ILE 47 HB -0.33 0.03 0.08 -0.04 1.89 1.63 2khqA7 ILE 47 HG12 -0.41 0.22 0.08 -0.04 1.49 1.34 2khqA7 ILE 47 HG13 -1.14 -0.04 0.04 -0.04 1.21 0.03 2khqA7 ILE 47 HG23 -0.37 -0.02 -0.17 -0.04 0.93 0.32 2khqA7 ILE 47 HD13 -0.85 -0.04 -0.09 -0.04 0.88 -0.14 2khqA7 LYS 48 H 0.02 0.12 0.23 -0.55 8.42 8.24 2khqA7 LYS 48 HA -0.04 0.27 0.88 -0.75 4.32 4.67 2khqA7 LYS 48 HB2 0.06 -0.15 0.15 -0.04 1.87 1.89 2khqA7 LYS 48 HB3 0.02 -0.02 0.14 -0.04 1.79 1.88 2khqA7 LYS 48 HG2 -0.01 0.12 -0.08 -0.04 1.46 1.45 2khqA7 LYS 48 HG3 0.03 0.08 0.11 -0.04 1.46 1.65 2khqA7 LYS 48 HD2 0.02 0.07 0.03 -0.04 1.69 1.77 2khqA7 LYS 48 HD3 0.03 -0.05 0.05 -0.04 1.68 1.67 2khqA7 LYS 48 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 2khqA7 LYS 48 HE3 0.01 -0.10 0.05 -0.04 2.99 2.91 2khqA7 ARG 49 H -0.01 0.25 0.18 -0.55 8.46 8.34 2khqA7 ARG 49 HA 0.06 0.11 0.25 -0.75 4.34 4.00 2khqA7 ARG 49 HB2 0.10 0.09 0.12 -0.04 1.90 2.16 2khqA7 ARG 49 HB3 0.02 0.03 0.21 -0.04 1.80 2.02 2khqA7 ARG 49 HG2 0.03 -0.03 0.14 -0.04 1.67 1.76 2khqA7 ARG 49 HG3 0.06 0.00 -0.05 -0.04 1.67 1.65 2khqA7 ARG 49 HD2 0.14 0.02 -0.00 -0.04 3.22 3.34 2khqA7 ARG 49 HD3 0.07 0.03 0.02 -0.04 3.22 3.30 2khqA7 THR 50 H 0.06 0.08 -0.18 -0.55 8.28 7.70 2khqA7 THR 50 HA 0.07 0.16 0.49 -0.75 4.39 4.36 2khqA7 THR 50 HB 0.05 0.06 -0.01 -0.04 4.32 4.38 2khqA7 THR 50 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 2khqA7 GLU 51 H 0.11 0.10 -0.21 -0.55 8.60 8.05 2khqA7 GLU 51 HA 0.11 0.09 0.37 -0.75 4.29 4.11 2khqA7 GLU 51 HB2 0.35 0.05 0.08 -0.04 2.09 2.53 2khqA7 GLU 51 HB3 0.20 0.07 0.07 -0.04 1.99 2.28 2khqA7 GLU 51 HG2 0.11 -0.13 0.12 -0.04 2.34 2.40 2khqA7 GLU 51 HG3 0.15 0.06 0.10 -0.04 2.34 2.61 2khqA7 TYR 52 H 0.28 0.46 -0.22 -0.55 8.29 8.26 2khqA7 TYR 52 HA 0.35 0.05 0.43 -0.75 4.56 4.63 2khqA7 TYR 52 HB2 0.01 -0.01 -0.04 -0.04 3.06 2.98 2khqA7 TYR 52 HB3 0.05 0.15 -0.03 -0.04 2.98 3.10 2khqA7 TYR 52 HD2 0.05 0.05 -0.15 -0.04 7.15 7.07 2khqA7 TYR 52 HE2 0.12 0.01 -0.06 -0.04 6.85 6.88 2khqA7 GLN 53 H 0.16 0.32 -0.37 -0.55 8.47 8.04 2khqA7 GLN 53 HA -0.05 -0.01 0.48 -0.75 4.36 4.03 2khqA7 GLN 53 HB2 0.08 0.19 0.22 -0.04 2.15 2.59 2khqA7 GLN 53 HB3 0.05 0.09 0.27 -0.04 2.02 2.39 2khqA7 GLN 53 HG2 0.04 -0.10 0.19 -0.04 2.40 2.49 2khqA7 GLN 53 HG3 0.04 0.02 0.08 -0.04 2.39 2.49 2khqA7 GLN 53 HE21 0.07 -0.01 0.03 -0.04 6.97 7.02 2khqA7 GLN 53 HE22 -0.15 -0.01 -0.04 -0.04 7.69 7.45 2khqA7 LYS 54 H 0.05 0.63 -0.03 -0.55 8.42 8.52 2khqA7 LYS 54 HA -0.03 0.04 0.44 -0.75 4.32 4.02 2khqA7 LYS 54 HB2 0.04 0.08 0.14 -0.04 1.87 2.09 2khqA7 LYS 54 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 2khqA7 LYS 54 HG2 0.01 -0.01 0.02 -0.04 1.46 1.45 2khqA7 LYS 54 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2khqA7 LYS 54 HD2 0.02 -0.04 0.09 -0.04 1.69 1.72 2khqA7 LYS 54 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.60 2khqA7 LYS 54 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 2khqA7 LYS 54 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2khqA7 PHE 55 H 0.09 0.40 -0.36 -0.55 8.34 7.93 2khqA7 PHE 55 HA -0.44 0.04 0.48 -0.75 4.62 3.94 2khqA7 PHE 55 HB2 -0.17 0.04 0.12 -0.04 3.15 3.10 2khqA7 PHE 55 HB3 -0.07 0.17 0.21 -0.04 3.06 3.33 2khqA7 PHE 55 HD2 -0.46 0.04 -0.05 -0.04 7.28 6.77 2khqA7 PHE 55 HE2 0.06 0.00 -0.30 -0.04 7.38 7.10 2khqA7 PHE 55 HZ -0.04 0.02 -0.07 -0.04 7.32 7.19 2khqA7 LEU 56 H -0.12 0.59 -0.14 -0.55 8.37 8.15 2khqA7 LEU 56 HA -0.34 -0.03 0.42 -0.75 4.35 3.65 2khqA7 LEU 56 HB2 -0.14 0.27 0.21 -0.04 1.64 1.95 2khqA7 LEU 56 HB3 -0.14 -0.12 0.03 -0.04 1.64 1.37 2khqA7 LEU 56 HG -0.63 0.30 0.09 -0.04 1.64 1.35 2khqA7 LEU 56 HD13 -0.30 -0.04 -0.14 -0.04 0.93 0.41 2khqA7 LEU 56 HD23 -0.25 -0.03 -0.06 -0.04 0.89 0.51 2khqA7 ASN 57 H -0.08 0.40 -0.25 -0.55 8.53 8.05 2khqA7 ASN 57 HA 0.02 0.05 0.44 -0.75 4.76 4.51 2khqA7 ASN 57 HB2 -0.05 0.09 0.22 -0.04 2.88 3.09 2khqA7 ASN 57 HB3 -0.06 -0.02 0.04 -0.04 2.79 2.71 2khqA7 ASN 57 HD21 -0.36 -0.03 -0.02 -0.04 7.03 6.58 2khqA7 ASN 57 HD22 -0.18 -0.01 0.01 -0.04 7.74 7.51 2khqA7 GLU 58 H -0.10 0.49 -0.20 -0.55 8.60 8.24 2khqA7 GLU 58 HA -0.02 0.08 0.58 -0.75 4.29 4.17 2khqA7 GLU 58 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 2khqA7 GLU 58 HB3 -0.06 0.10 0.15 -0.04 1.99 2.15 2khqA7 GLU 58 HG2 0.08 -0.04 -0.14 -0.04 2.34 2.19 2khqA7 GLU 58 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 2khqA7 TYR 59 H -0.17 0.48 -0.12 -0.55 8.29 7.92 2khqA7 TYR 59 HA -0.24 0.04 0.42 -0.75 4.56 4.01 2khqA7 TYR 59 HB2 -0.77 0.15 0.13 -0.04 3.06 2.52 2khqA7 TYR 59 HB3 -0.39 0.05 0.09 -0.04 2.98 2.69 2khqA7 TYR 59 HD2 -0.62 0.02 -0.10 -0.04 7.15 6.40 2khqA7 TYR 59 HE2 -0.46 -0.03 -0.27 -0.04 6.85 6.04 2khqA7 GLY 60 H -0.02 0.61 -0.25 -0.55 8.43 8.23 2khqA7 GLY 60 HA2 0.03 0.04 0.42 -0.51 4.01 4.00 2khqA7 GLY 60 HA3 0.04 0.15 0.17 -0.51 4.01 3.86 2khqA7 LEU 61 H -0.04 0.28 -0.61 -0.55 8.37 7.45 2khqA7 LEU 61 HA -0.04 0.01 0.80 -0.75 4.35 4.37 2khqA7 LEU 61 HB2 -0.04 0.17 0.17 -0.04 1.64 1.90 2khqA7 LEU 61 HB3 -0.05 -0.06 0.09 -0.04 1.64 1.58 2khqA7 LEU 61 HG -0.02 0.43 0.16 -0.04 1.64 2.17 2khqA7 LEU 61 HD13 -0.03 -0.04 0.02 -0.04 0.93 0.84 2khqA7 LEU 61 HD23 -0.03 -0.05 0.01 -0.04 0.89 0.78 2khqA7 THR 62 H -0.10 0.19 -0.19 -0.55 8.28 7.64 2khqA7 THR 62 HA -0.13 0.14 0.73 -0.75 4.39 4.38 2khqA7 THR 62 HB -0.16 -0.07 0.04 -0.04 4.32 4.08 2khqA7 THR 62 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 2khqA7 HIS 63 H -0.12 0.48 0.16 -0.55 8.41 8.38 2khqA7 HIS 63 HA -0.15 0.16 0.93 -0.75 4.63 4.82 2khqA7 HIS 63 HB2 -0.63 0.13 0.05 -0.04 3.26 2.77 2khqA7 HIS 63 HB3 -0.16 -0.18 0.11 -0.04 3.20 2.93 2khqA7 HIS 63 HD2 -0.09 -0.07 0.01 -0.04 6.97 6.77 2khqA7 HIS 63 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.64 2khqA7 SER 64 H 0.07 0.08 0.16 -0.55 8.46 8.22 2khqA7 SER 64 HA 0.06 0.25 0.51 -0.75 4.49 4.55 2khqA7 SER 64 HB2 0.05 0.14 0.15 -0.04 3.95 4.25 2khqA7 SER 64 HB3 0.09 -0.14 0.12 -0.04 3.93 3.97 2khqA7 TYR 65 H 0.17 0.26 0.21 -0.55 8.29 8.39 2khqA7 TYR 65 HA 0.02 0.12 0.39 -0.75 4.56 4.34 2khqA7 TYR 65 HB2 0.01 0.12 0.17 -0.04 3.06 3.32 2khqA7 TYR 65 HB3 0.01 -0.02 0.13 -0.04 2.98 3.06 2khqA7 TYR 65 HD2 -0.01 -0.02 -0.08 -0.04 7.15 7.00 2khqA7 TYR 65 HE2 -0.03 0.06 0.01 -0.04 6.85 6.85 2khqA7 GLU 66 H 0.13 0.09 -0.18 -0.55 8.60 8.10 2khqA7 GLU 66 HA -0.03 0.14 0.43 -0.75 4.29 4.08 2khqA7 GLU 66 HB2 0.09 0.03 0.09 -0.04 2.09 2.26 2khqA7 GLU 66 HB3 0.07 0.00 -0.00 -0.04 1.99 2.01 2khqA7 GLU 66 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.29 2khqA7 GLU 66 HG3 0.04 0.05 0.03 -0.04 2.34 2.42 2khqA7 THR 67 H 0.07 0.08 -0.34 -0.55 8.28 7.55 2khqA7 THR 67 HA 0.11 0.07 0.38 -0.75 4.39 4.20 2khqA7 THR 67 HB 0.20 0.15 0.05 -0.04 4.32 4.68 2khqA7 THR 67 HG23 0.31 0.01 -0.02 -0.04 1.22 1.49 2khqA7 ILE 68 H 0.06 0.54 -0.15 -0.55 8.25 8.15 2khqA7 ILE 68 HA -0.14 0.04 0.38 -0.75 4.18 3.71 2khqA7 ILE 68 HB 0.23 0.08 -0.13 -0.04 1.89 2.02 2khqA7 ILE 68 HG12 -0.17 -0.03 -0.18 -0.04 1.49 1.07 2khqA7 ILE 68 HG13 -0.19 -0.03 0.00 -0.04 1.21 0.96 2khqA7 ILE 68 HG23 -0.16 0.03 -0.04 -0.04 0.93 0.72 2khqA7 ILE 68 HD13 -0.05 0.00 -0.07 -0.04 0.88 0.72 2khqA7 ARG 69 H -0.28 0.46 -0.37 -0.55 8.46 7.72 2khqA7 ARG 69 HA -0.30 0.03 0.43 -0.75 4.34 3.75 2khqA7 ARG 69 HB2 -0.46 0.31 0.24 -0.04 1.90 1.95 2khqA7 ARG 69 HB3 -0.19 0.03 0.07 -0.04 1.80 1.66 2khqA7 ARG 69 HG2 -0.16 -0.03 0.02 -0.04 1.67 1.46 2khqA7 ARG 69 HG3 -0.47 0.00 0.03 -0.04 1.67 1.19 2khqA7 ARG 69 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.10 2khqA7 ARG 69 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 2khqA7 LYS 70 H -0.21 0.59 -0.13 -0.55 8.42 8.11 2khqA7 LYS 70 HA -0.39 0.04 0.50 -0.75 4.32 3.72 2khqA7 LYS 70 HB2 -0.26 0.13 0.19 -0.04 1.87 1.90 2khqA7 LYS 70 HB3 -0.59 -0.03 -0.02 -0.04 1.79 1.11 2khqA7 LYS 70 HG2 -0.14 -0.03 0.02 -0.04 1.46 1.28 2khqA7 LYS 70 HG3 -0.17 -0.01 0.01 -0.04 1.46 1.25 2khqA7 LYS 70 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 2khqA7 LYS 70 HD3 -0.12 0.15 -0.01 -0.04 1.68 1.67 2khqA7 LYS 70 HE2 -0.43 0.01 -0.04 -0.04 2.99 2.49 2khqA7 LYS 70 HE3 -0.24 -0.02 -0.02 -0.04 2.99 2.66 2khqA7 LEU 71 H -0.31 0.68 -0.10 -0.55 8.37 8.09 2khqA7 LEU 71 HA -0.26 0.00 0.44 -0.75 4.35 3.77 2khqA7 LEU 71 HB2 -0.45 0.02 0.08 -0.04 1.64 1.25 2khqA7 LEU 71 HB3 -0.38 0.08 0.23 -0.04 1.64 1.53 2khqA7 LEU 71 HG -0.12 -0.00 -0.38 -0.04 1.64 1.10 2khqA7 LEU 71 HD13 -0.14 -0.01 0.00 -0.04 0.93 0.74 2khqA7 LEU 71 HD23 -1.12 0.00 -0.05 -0.04 0.89 -0.32 2khqA7 ASN 72 H -0.20 0.77 -0.14 -0.55 8.53 8.42 2khqA7 ASN 72 HA 0.14 -0.03 0.36 -0.75 4.76 4.48 2khqA7 ASN 72 HB2 -0.02 -0.03 0.07 -0.04 2.88 2.86 2khqA7 ASN 72 HB3 -0.09 0.19 0.17 -0.04 2.79 3.01 2khqA7 ASN 72 HD21 0.32 -0.04 -0.01 -0.04 7.03 7.26 2khqA7 ASN 72 HD22 0.18 0.03 -0.02 -0.04 7.74 7.88 2khqA7 SER 73 H -0.20 0.41 -0.38 -0.55 8.46 7.74 2khqA7 SER 73 HA 0.02 0.01 0.41 -0.75 4.49 4.17 2khqA7 SER 73 HB2 -0.11 0.07 0.13 -0.04 3.95 4.00 2khqA7 SER 73 HB3 -0.29 0.13 0.20 -0.04 3.93 3.93 2khqA7 TYR 74 H -0.29 0.65 -0.12 -0.55 8.29 7.98 2khqA7 TYR 74 HA 0.34 0.02 0.44 -0.75 4.56 4.60 2khqA7 TYR 74 HB2 0.25 0.11 0.16 -0.04 3.06 3.54 2khqA7 TYR 74 HB3 0.42 -0.06 0.05 -0.04 2.98 3.35 2khqA7 TYR 74 HD2 -0.05 -0.04 -0.05 -0.04 7.15 6.97 2khqA7 TYR 74 HE2 -0.13 -0.05 -0.14 -0.04 6.85 6.50 2khqA7 ILE 75 H 0.24 0.57 -0.13 -0.55 8.25 8.38 2khqA7 ILE 75 HA 0.16 -0.00 0.34 -0.75 4.18 3.92 2khqA7 ILE 75 HB 0.24 0.14 0.11 -0.04 1.89 2.34 2khqA7 ILE 75 HG12 0.09 -0.06 -0.01 -0.04 1.49 1.47 2khqA7 ILE 75 HG13 0.19 0.28 0.07 -0.04 1.21 1.70 2khqA7 ILE 75 HG23 0.16 -0.02 -0.07 -0.04 0.93 0.96 2khqA7 ILE 75 HD13 0.38 -0.02 -0.11 -0.04 0.88 1.09 2khqA7 ARG 76 H 0.15 0.53 -0.30 -0.55 8.46 8.29 2khqA7 ARG 76 HA 0.17 -0.03 0.44 -0.75 4.34 4.16 2khqA7 ARG 76 HB2 0.11 0.20 0.18 -0.04 1.90 2.35 2khqA7 ARG 76 HB3 0.09 -0.06 0.01 -0.04 1.80 1.81 2khqA7 ARG 76 HG2 0.09 -0.11 0.02 -0.04 1.67 1.63 2khqA7 ARG 76 HG3 0.10 0.46 0.09 -0.04 1.67 2.28 2khqA7 ARG 76 HD2 0.06 -0.00 -0.00 -0.04 3.22 3.23 2khqA7 ARG 76 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 2khqA7 ASN 77 H 0.16 0.49 -0.13 -0.55 8.53 8.50 2khqA7 ASN 77 HA 0.11 0.02 0.41 -0.75 4.76 4.55 2khqA7 ASN 77 HB2 0.26 0.05 0.13 -0.04 2.88 3.28 2khqA7 ASN 77 HB3 0.50 0.10 0.12 -0.04 2.79 3.46 2khqA7 ASN 77 HD21 0.16 0.00 0.02 -0.04 7.03 7.17 2khqA7 ASN 77 HD22 0.17 0.01 -0.00 -0.04 7.74 7.88 2khqA7 ALA 78 H -0.33 0.55 -0.19 -0.55 8.40 7.88 2khqA7 ALA 78 HA -1.84 0.03 0.44 -0.75 4.34 2.22 2khqA7 ALA 78 HB3 -0.84 0.03 0.08 -0.04 1.41 0.65 2khqA7 PHE 79 H -0.15 0.63 -0.08 -0.55 8.34 8.19 2khqA7 PHE 79 HA -0.06 0.01 0.46 -0.75 4.62 4.27 2khqA7 PHE 79 HB2 -0.08 0.15 0.19 -0.04 3.15 3.36 2khqA7 PHE 79 HB3 -0.09 -0.03 -0.00 -0.04 3.06 2.90 2khqA7 PHE 79 HD2 -0.16 0.02 -0.03 -0.04 7.28 7.07 2khqA7 PHE 79 HE2 -0.50 0.09 0.00 -0.04 7.38 6.93 2khqA7 PHE 79 HZ -0.98 -0.03 0.01 -0.04 7.32 6.27 2khqA7 ASP 80 H 0.07 0.54 -0.23 -0.55 8.40 8.23 2khqA7 ASP 80 HA 0.09 -0.01 0.32 -0.75 4.63 4.29 2khqA7 ASP 80 HB2 0.08 0.17 0.11 -0.04 2.71 3.03 2khqA7 ASP 80 HB3 0.08 0.06 0.11 -0.04 2.70 2.90 2khqA7 ASP 81 H 0.01 0.62 -0.18 -0.55 8.40 8.29 2khqA7 ASP 81 HA 0.08 0.04 0.44 -0.75 4.63 4.44 2khqA7 ASP 81 HB2 0.15 0.12 0.16 -0.04 2.71 3.09 2khqA7 ASP 81 HB3 0.01 0.05 0.11 -0.04 2.70 2.82 2khqA7 ALA 82 H 0.07 0.41 -0.24 -0.55 8.40 8.10 2khqA7 ALA 82 HA 0.16 0.06 0.37 -0.75 4.34 4.18 2khqA7 ALA 82 HB3 0.13 0.02 0.05 -0.04 1.41 1.56 2khqA7 ILE 83 H 0.11 0.79 -0.03 -0.55 8.25 8.57 2khqA7 ILE 83 HA 0.06 0.03 0.44 -0.75 4.18 3.95 2khqA7 ILE 83 HB 0.05 0.06 0.03 -0.04 1.89 1.98 2khqA7 ILE 83 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 2khqA7 ILE 83 HG13 -0.01 0.17 -0.04 -0.04 1.21 1.29 2khqA7 ILE 83 HG23 0.08 0.00 0.01 -0.04 0.93 0.98 2khqA7 ILE 83 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 2khqA7 HIS 84 H 0.18 0.42 -0.35 -0.55 8.41 8.11 2khqA7 HIS 84 HA 0.03 0.02 0.41 -0.75 4.63 4.34 2khqA7 HIS 84 HB2 0.05 0.20 0.17 -0.04 3.26 3.64 2khqA7 HIS 84 HB3 0.05 0.09 0.03 -0.04 3.20 3.32 2khqA7 HIS 84 HD2 0.03 -0.02 0.02 -0.04 6.97 6.96 2khqA7 HIS 84 HE1 0.02 -0.03 0.02 -0.04 7.75 7.72 2khqA7 GLU 85 H 0.13 0.25 -0.56 -0.55 8.60 7.88 2khqA7 GLU 85 HA 0.07 0.13 0.73 -0.75 4.29 4.46 2khqA7 GLU 85 HB2 0.10 0.11 0.19 -0.04 2.09 2.45 2khqA7 GLU 85 HB3 0.06 -0.05 0.08 -0.04 1.99 2.04 2khqA7 GLU 85 HG2 0.11 0.05 -0.04 -0.04 2.34 2.42 2khqA7 GLU 85 HG3 0.03 -0.05 0.02 -0.04 2.34 2.29 2khqA7 GLY 86 H 0.06 0.33 -0.32 -0.55 8.43 7.96 2khqA7 GLY 86 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 2khqA7 GLY 86 HA3 0.03 0.07 0.63 -0.51 4.01 4.23 2khqA7 TYR 87 H 0.16 0.45 -0.00 -0.55 8.29 8.35 2khqA7 TYR 87 HA -0.02 0.12 0.44 -0.75 4.56 4.35 2khqA7 TYR 87 HB2 0.01 0.04 0.03 -0.04 3.06 3.11 2khqA7 TYR 87 HB3 -0.03 -0.07 0.02 -0.04 2.98 2.85 2khqA7 TYR 87 HD2 -0.13 0.03 -0.03 -0.04 7.15 6.98 2khqA7 TYR 87 HE2 -0.12 -0.02 0.01 -0.04 6.85 6.68 2khqA7 VAL 88 H 0.05 0.15 -0.20 -0.55 8.24 7.70 2khqA7 VAL 88 HA -0.12 0.14 0.75 -0.75 4.13 4.15 2khqA7 VAL 88 HB -0.03 -0.06 -0.24 -0.04 2.12 1.75 2khqA7 VAL 88 HG13 0.10 0.03 -0.19 -0.04 0.97 0.87 2khqA7 VAL 88 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 2khqA7 ILE 89 H -0.10 0.10 0.10 -0.55 8.25 7.80 2khqA7 ILE 89 HA -0.07 0.18 0.65 -0.75 4.18 4.19 2khqA7 ILE 89 HB -0.10 -0.20 0.23 -0.04 1.89 1.78 2khqA7 ILE 89 HG12 -0.12 -0.03 0.16 -0.04 1.49 1.46 2khqA7 ILE 89 HG13 -0.16 0.15 -0.04 -0.04 1.21 1.12 2khqA7 ILE 89 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.82 2khqA7 ILE 89 HD13 -0.10 0.00 0.05 -0.04 0.88 0.79 2khqA7 LYS 90 H -0.10 0.08 0.12 -0.55 8.42 7.97 2khqA7 LYS 90 HA -0.10 0.05 0.43 -0.75 4.32 3.95 2khqA7 LYS 90 HB2 -0.13 -0.01 0.07 -0.04 1.87 1.76 2khqA7 LYS 90 HB3 -0.13 0.02 0.01 -0.04 1.79 1.64 2khqA7 LYS 90 HG2 -0.08 0.03 0.06 -0.04 1.46 1.42 2khqA7 LYS 90 HG3 -0.08 -0.01 0.10 -0.04 1.46 1.42 2khqA7 LYS 90 HD2 -0.09 -0.01 0.04 -0.04 1.69 1.58 2khqA7 LYS 90 HD3 -0.12 0.00 0.01 -0.04 1.68 1.54 2khqA7 LYS 90 HE2 -0.07 0.00 0.01 -0.04 2.99 2.89 2khqA7 LYS 90 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 2khqA7 ASN 91 H -0.13 0.10 0.14 -0.55 8.53 8.08 2khqA7 ASN 91 HA -0.53 0.20 0.24 -0.75 4.76 3.92 2khqA7 ASN 91 HB2 -0.13 0.08 0.11 -0.04 2.88 2.90 2khqA7 ASN 91 HB3 -0.11 -0.04 0.11 -0.04 2.79 2.71 2khqA7 ASN 91 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.03 2khqA7 ASN 91 HD22 0.07 0.03 0.03 -0.04 7.74 7.82 2khqA7 PRO 92 HA -0.12 0.08 0.46 -0.51 4.44 4.35 2khqA7 PRO 92 HB2 -0.21 -0.05 -0.24 -0.04 2.28 1.74 2khqA7 PRO 92 HB3 -0.22 0.11 -0.03 -0.04 2.02 1.83 2khqA7 PRO 92 HG2 -0.88 -0.03 -0.05 -0.04 2.03 1.03 2khqA7 PRO 92 HG3 -0.59 0.16 -0.04 -0.04 2.03 1.52 2khqA7 PRO 92 HD2 -1.30 0.05 0.19 -0.04 3.68 2.59 2khqA7 PRO 92 HD3 -0.56 0.39 0.19 -0.04 3.65 3.63 2khqA7 THR 93 H -0.39 0.15 -0.42 -0.55 8.28 7.07 2khqA7 THR 93 HA 0.07 0.08 0.32 -0.75 4.39 4.11 2khqA7 THR 93 HB -0.07 0.04 -0.07 -0.04 4.32 4.18 2khqA7 THR 93 HG23 0.17 0.02 0.02 -0.04 1.22 1.39 2khqA7 TYR 94 H 0.05 0.26 -0.79 -0.55 8.29 7.27 2khqA7 TYR 94 HA -0.01 0.06 0.42 -0.75 4.56 4.27 2khqA7 TYR 94 HB2 -0.05 0.02 0.09 -0.04 3.06 3.07 2khqA7 TYR 94 HB3 -0.06 0.01 0.06 -0.04 2.98 2.96 2khqA7 TYR 94 HD2 -0.02 -0.02 -0.08 -0.04 7.15 6.99 2khqA7 TYR 94 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.75 2khqA7 LYS 95 H 0.11 0.37 -0.33 -0.55 8.42 8.01 2khqA7 LYS 95 HA -0.20 0.21 0.65 -0.75 4.32 4.23 2khqA7 LYS 95 HB2 0.17 -0.04 -0.03 -0.04 1.87 1.93 2khqA7 LYS 95 HB3 0.10 0.01 0.04 -0.04 1.79 1.90 2khqA7 LYS 95 HG2 0.07 -0.07 -0.01 -0.04 1.46 1.41 2khqA7 LYS 95 HG3 0.03 -0.00 0.11 -0.04 1.46 1.55 2khqA7 LYS 95 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.61 2khqA7 LYS 95 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2khqA7 LYS 95 HE2 -0.16 0.12 0.01 -0.04 2.99 2.93 2khqA7 LYS 95 HE3 -0.12 0.00 -0.03 -0.04 2.99 2.80 2khqA7 ALA 96 H 0.04 0.41 -0.65 -0.55 8.40 7.66 2khqA7 ALA 96 HA 0.12 -0.02 0.31 -0.75 4.34 3.99 2khqA7 ALA 96 HB3 0.20 -0.02 0.06 -0.04 1.41 1.61 2khqA7 GLU 97 H 0.04 0.19 0.25 -0.55 8.60 8.53 2khqA7 GLU 97 HA 0.01 0.16 0.87 -0.75 4.29 4.57 2khqA7 GLU 97 HB2 0.16 -0.01 0.18 -0.04 2.09 2.37 2khqA7 GLU 97 HB3 0.27 -0.01 -0.08 -0.04 1.99 2.13 2khqA7 GLU 97 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 2khqA7 GLU 97 HG3 0.05 0.14 -0.17 -0.04 2.34 2.32 2khqA7 LEU 98 H -0.02 0.23 0.01 -0.55 8.37 8.04 2khqA7 LEU 98 HA -0.01 0.11 0.54 -0.75 4.35 4.23 2khqA7 LEU 98 HB2 0.13 0.01 0.18 -0.04 1.64 1.93 2khqA7 LEU 98 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 2khqA7 LEU 98 HG -0.02 0.07 -0.09 -0.04 1.64 1.56 2khqA7 LEU 98 HD13 -0.17 0.00 -0.03 -0.04 0.93 0.68 2khqA7 LEU 98 HD23 -0.10 0.00 -0.21 -0.04 0.89 0.54 2khqA7 HIS 99 H 0.13 0.32 -0.05 -0.55 8.41 8.26 2khqA7 HIS 99 HA 0.04 0.18 0.77 -0.75 4.63 4.87 2khqA7 HIS 99 HB2 -0.01 0.01 0.13 -0.04 3.26 3.35 2khqA7 HIS 99 HB3 0.00 0.02 0.03 -0.04 3.20 3.21 2khqA7 HIS 99 HD2 -0.01 0.12 -0.25 -0.04 6.97 6.79 2khqA7 HIS 99 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 2khqA7 ALA 100 H 0.13 0.30 -0.12 -0.55 8.40 8.16 2khqA7 ALA 100 HA 0.08 0.27 0.91 -0.75 4.34 4.84 2khqA7 ALA 100 HB3 0.20 -0.02 0.11 -0.04 1.41 1.66 2khqA7 SER 101 H 0.03 0.44 -0.00 -0.55 8.46 8.39 2khqA7 SER 101 HA 0.04 0.13 0.57 -0.75 4.49 4.48 2khqA7 SER 101 HB2 0.03 0.01 -0.04 -0.04 3.95 3.90 2khqA7 SER 101 HB3 -0.02 0.06 0.04 -0.04 3.93 3.97 2khqA7 VAL 102 H 0.03 0.13 -0.40 -0.55 8.24 7.45 2khqA7 VAL 102 HA -0.02 0.15 0.53 -0.75 4.13 4.03 2khqA7 VAL 102 HB 0.03 -0.14 0.12 -0.04 2.12 2.08 2khqA7 VAL 102 HG13 -0.00 -0.03 -0.12 -0.04 0.97 0.78 2khqA7 VAL 102 HG23 -0.03 0.12 -0.16 -0.04 0.95 0.84 2khqA7 LEU 103 H 0.06 0.58 0.09 -0.55 8.37 8.55 2khqA7 LEU 103 HA 0.10 0.06 0.88 -0.75 4.35 4.63 2khqA7 LEU 103 HB2 0.24 0.08 0.11 -0.04 1.64 2.03 2khqA7 LEU 103 HB3 0.21 -0.04 -0.03 -0.04 1.64 1.75 2khqA7 LEU 103 HG 0.07 0.02 -0.35 -0.04 1.64 1.34 2khqA7 LEU 103 HD13 0.08 0.00 -0.03 -0.04 0.93 0.93 2khqA7 LEU 103 HD23 0.04 0.03 -0.03 -0.04 0.89 0.89 2khqA7 GLU 104 H 0.09 0.15 0.02 -0.55 8.60 8.31 2khqA7 GLU 104 HA 0.03 0.20 0.38 -0.75 4.29 4.15 2khqA7 GLU 104 HB2 -0.00 0.01 0.03 -0.04 2.09 2.10 2khqA7 GLU 104 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 2khqA7 GLU 104 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 2khqA7 GLU 104 HG3 0.07 -0.10 0.11 -0.04 2.34 2.37 2khqA7 HIS 105 H 0.17 0.02 -0.16 -0.55 8.41 7.89 2khqA7 HIS 105 HA -0.01 0.10 0.36 -0.75 4.63 4.32 2khqA7 HIS 105 HB2 0.03 -0.05 0.09 -0.04 3.26 3.29 2khqA7 HIS 105 HB3 0.06 0.02 0.17 -0.04 3.20 3.40 2khqA7 HIS 105 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 2khqA7 HIS 105 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 2khqA7 HIS 106 H -0.21 0.75 -0.10 -0.55 8.41 8.31 2khqA7 HIS 106 HA -0.16 -0.08 0.21 -0.75 4.63 3.86 2khqA7 HIS 106 HB2 -0.05 -0.04 0.12 -0.04 3.26 3.25 2khqA7 HIS 106 HB3 -0.07 0.31 0.54 -0.04 3.20 3.95 2khqA7 HIS 106 HD2 0.04 -0.11 -0.46 -0.04 6.97 6.40 2khqA7 HIS 106 HE1 0.15 -0.05 -0.07 -0.04 7.75 7.74 2khqA7 HIS 107 H 0.10 0.07 0.12 -0.55 8.41 8.15 2khqA7 HIS 107 HA -0.33 0.05 0.52 -0.75 4.63 4.11 2khqA7 HIS 107 HB2 -0.05 -0.05 0.15 -0.04 3.26 3.28 2khqA7 HIS 107 HB3 -0.06 0.10 -0.01 -0.04 3.20 3.20 2khqA7 HIS 107 HD2 -0.09 -0.04 0.04 -0.04 6.97 6.83 2khqA7 HIS 107 HE1 -0.04 -0.00 0.02 -0.04 7.75 7.68 2khqA7 HIS 108 H -0.30 0.08 0.24 -0.55 8.41 7.88 2khqA7 HIS 108 HA -0.06 0.11 0.60 -0.75 4.63 4.52 2khqA7 HIS 108 HB2 -0.11 -0.03 0.10 -0.04 3.26 3.17 2khqA7 HIS 108 HB3 -0.17 0.04 0.13 -0.04 3.20 3.16 2khqA7 HIS 108 HD2 -0.37 -0.05 -0.02 -0.04 6.97 6.49 2khqA7 HIS 108 HE1 -0.15 -0.11 0.01 -0.04 7.75 7.45 2khqA7 HIS 109 H -0.04 0.11 0.17 -0.55 8.41 8.11 2khqA7 HIS 109 HA 0.09 0.18 0.75 -0.75 4.63 4.90 2khqA7 HIS 109 HB2 0.08 -0.10 0.12 -0.04 3.26 3.32 2khqA7 HIS 109 HB3 0.08 0.06 0.04 -0.04 3.20 3.34 2khqA7 HIS 109 HD2 0.04 -0.14 -0.19 -0.04 6.97 6.64 2khqA7 HIS 109 HE1 0.06 0.01 0.00 -0.04 7.75 7.78 2khqA7 HIS 110 H 0.30 0.10 0.06 -0.55 8.41 8.33 2khqA7 HIS 110 HA 0.02 0.20 0.41 -0.75 4.63 4.51 2khqA7 HIS 110 HB2 0.05 0.03 0.04 -0.04 3.26 3.34 2khqA7 HIS 110 HB3 0.08 -0.01 0.11 -0.04 3.20 3.33 2khqA7 HIS 110 HD2 0.05 -0.01 0.03 -0.04 6.97 6.99 2khqA7 HIS 110 HE1 0.01 0.00 0.01 -0.04 7.75 7.73