============================================================================= 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 2.417 3.530 2.273 -99.200 -91.000 TYR 7 0.840 -1.714 3.411 8.736 -99.200 -91.000 PHE 8 1.000 -0.608 -2.090 2.189 -99.200 -91.000 TYR 9 0.840 1.327 -7.662 8.285 -99.200 -91.000 TRP 11 1.040 -5.948 0.538 6.453 -99.200 -91.000 TRP6 11 1.020 -5.994 -0.486 4.327 -99.200 -91.000 TYR 12 0.840 -4.562 -7.592 4.813 -99.200 -91.000 HIS 19 0.900 -14.383 -6.729 7.120 -99.200 -91.000 HIS 27 0.900 -3.859 -10.654 -5.124 -99.200 -91.000 TYR 28 0.840 -5.125 -6.130 1.189 -99.200 -91.000 TYR 32 0.840 4.746 -5.500 5.024 -99.200 -91.000 HIS 34 0.900 7.221 -5.181 -5.365 -99.200 -91.000 HIS 38 0.900 10.081 0.740 -3.951 -99.200 -91.000 PHE 39 1.000 6.988 4.477 -0.256 -99.200 -91.000 HIS 41 0.900 14.564 2.883 9.322 -99.200 -91.000 TYR 52 0.840 1.107 6.317 -4.429 -99.200 -91.000 PHE 55 1.000 4.904 1.003 -4.233 -99.200 -91.000 TYR 59 0.840 2.930 -3.934 -7.295 -99.200 -91.000 HIS 63 0.900 3.931 -7.710 -8.575 -99.200 -91.000 TYR 65 0.840 -5.516 -1.793 -14.805 -99.200 -91.000 TYR 74 0.840 -5.444 -3.977 -2.021 -99.200 -91.000 PHE 79 1.000 -0.938 7.552 2.143 -99.200 -91.000 HIS 84 0.900 -13.172 8.544 9.298 -99.200 -91.000 TYR 87 0.840 -0.407 8.348 11.883 -99.200 -91.000 TYR 94 0.840 -2.144 15.805 -8.933 -99.200 -91.000 HIS 99 0.900 1.289 5.050 -17.226 -99.200 -91.000 HIS 105 0.900 -1.670 -1.763 -27.352 -99.200 -91.000 HIS 106 0.900 2.339 4.170 -25.132 -99.200 -91.000 HIS 107 0.900 1.366 5.021 -32.070 -99.200 -91.000 HIS 108 0.900 8.581 -0.923 -31.305 -99.200 -91.000 HIS 109 0.900 2.549 -2.158 -35.153 -99.200 -91.000 HIS 110 0.900 10.220 -0.045 -37.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khqA1 MET 1 HA 0.19 -0.08 0.22 -0.75 4.52 4.10 2khqA1 MET 1 HB2 0.11 0.03 0.05 -0.04 2.15 2.30 2khqA1 MET 1 HB3 0.09 -0.03 0.03 -0.04 2.03 2.08 2khqA1 MET 1 HG2 0.11 -0.04 -0.17 -0.04 2.63 2.49 2khqA1 MET 1 HG3 0.27 0.02 0.02 -0.04 2.56 2.82 2khqA1 MET 1 HE3 0.06 0.03 0.01 -0.04 2.10 2.16 2khqA1 ILE 2 H 0.27 0.09 0.09 -0.55 8.25 8.16 2khqA1 ILE 2 HA 0.15 0.14 0.52 -0.75 4.18 4.23 2khqA1 ILE 2 HB 0.14 0.06 0.05 -0.04 1.89 2.09 2khqA1 ILE 2 HG12 0.26 0.09 -0.05 -0.04 1.49 1.75 2khqA1 ILE 2 HG13 0.17 0.00 0.04 -0.04 1.21 1.37 2khqA1 ILE 2 HG23 0.34 -0.00 -0.02 -0.04 0.93 1.21 2khqA1 ILE 2 HD13 0.21 0.00 -0.19 -0.04 0.88 0.86 2khqA1 THR 3 H 0.18 0.14 0.15 -0.55 8.28 8.20 2khqA1 THR 3 HA 0.16 0.03 0.52 -0.75 4.39 4.35 2khqA1 THR 3 HB 0.20 0.13 -0.05 -0.04 4.32 4.56 2khqA1 THR 3 HG23 0.19 0.06 -0.19 -0.04 1.22 1.24 2khqA1 PHE 4 H 0.26 0.80 0.17 -0.55 8.34 9.01 2khqA1 PHE 4 HA 0.01 0.04 0.35 -0.75 4.62 4.27 2khqA1 PHE 4 HB2 -0.15 0.04 -0.04 -0.04 3.15 2.96 2khqA1 PHE 4 HB3 -0.06 0.06 0.07 -0.04 3.06 3.08 2khqA1 PHE 4 HD2 -0.56 -0.01 0.02 -0.04 7.28 6.70 2khqA1 PHE 4 HE2 -0.31 0.01 -0.02 -0.04 7.38 7.02 2khqA1 PHE 4 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.25 2khqA1 ALA 5 H 0.21 0.28 -0.12 -0.55 8.40 8.22 2khqA1 ALA 5 HA 0.02 0.04 0.33 -0.75 4.34 3.99 2khqA1 ALA 5 HB3 0.14 0.09 0.08 -0.04 1.41 1.68 2khqA1 ASP 6 H 0.23 0.14 -0.15 -0.55 8.40 8.07 2khqA1 ASP 6 HA 0.25 0.08 0.35 -0.75 4.63 4.55 2khqA1 ASP 6 HB2 0.18 0.05 0.11 -0.04 2.71 3.00 2khqA1 ASP 6 HB3 0.19 -0.02 0.07 -0.04 2.70 2.90 2khqA1 TYR 7 H 0.32 0.51 -0.32 -0.55 8.29 8.24 2khqA1 TYR 7 HA 0.15 0.02 0.44 -0.75 4.56 4.42 2khqA1 TYR 7 HB2 0.18 0.02 -0.03 -0.04 3.06 3.19 2khqA1 TYR 7 HB3 0.18 0.06 0.07 -0.04 2.98 3.25 2khqA1 TYR 7 HD2 0.08 0.01 -0.12 -0.04 7.15 7.09 2khqA1 TYR 7 HE2 -0.12 0.06 -0.02 -0.04 6.85 6.73 2khqA1 PHE 8 H 0.32 0.60 -0.19 -0.55 8.34 8.52 2khqA1 PHE 8 HA 0.14 -0.00 0.36 -0.75 4.62 4.37 2khqA1 PHE 8 HB2 -0.34 0.08 0.15 -0.04 3.15 3.00 2khqA1 PHE 8 HB3 0.09 0.13 0.18 -0.04 3.06 3.42 2khqA1 PHE 8 HD2 0.13 0.01 -0.08 -0.04 7.28 7.29 2khqA1 PHE 8 HE2 0.22 0.06 -0.10 -0.04 7.38 7.52 2khqA1 PHE 8 HZ 0.17 -0.02 -0.01 -0.04 7.32 7.42 2khqA1 TYR 9 H 0.28 0.44 -0.21 -0.55 8.29 8.25 2khqA1 TYR 9 HA -0.10 0.02 0.43 -0.75 4.56 4.15 2khqA1 TYR 9 HB2 -0.84 0.03 0.09 -0.04 3.06 2.30 2khqA1 TYR 9 HB3 -0.20 0.10 0.10 -0.04 2.98 2.94 2khqA1 TYR 9 HD2 -0.38 0.02 -0.12 -0.04 7.15 6.63 2khqA1 TYR 9 HE2 -0.05 -0.00 -0.03 -0.04 6.85 6.72 2khqA1 GLN 10 H 0.09 0.53 -0.15 -0.55 8.47 8.40 2khqA1 GLN 10 HA -0.04 0.01 0.41 -0.75 4.36 3.98 2khqA1 GLN 10 HB2 0.05 0.05 0.12 -0.04 2.15 2.33 2khqA1 GLN 10 HB3 -0.07 0.03 0.21 -0.04 2.02 2.14 2khqA1 GLN 10 HG2 -0.09 0.00 -0.21 -0.04 2.40 2.07 2khqA1 GLN 10 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.31 2khqA1 GLN 10 HE21 -0.05 0.02 -0.06 -0.04 6.97 6.84 2khqA1 GLN 10 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.66 2khqA1 TRP 11 H -0.15 0.92 0.02 -0.55 7.97 8.22 2khqA1 TRP 11 HA -0.33 0.02 0.37 -0.75 4.62 3.92 2khqA1 TRP 11 HB2 -0.92 -0.02 0.09 -0.04 3.23 2.34 2khqA1 TRP 11 HB3 -0.40 0.10 0.15 -0.04 3.23 3.03 2khqA1 TRP 11 HD1 -0.06 0.00 0.02 -0.04 7.22 7.14 2khqA1 TRP 11 HE1 0.04 0.03 -0.05 -0.04 10.20 10.18 2khqA1 TRP 11 HE3 -0.45 0.16 0.01 -0.04 7.59 7.26 2khqA1 TRP 11 HZ2 0.09 0.00 -0.15 -0.04 7.44 7.34 2khqA1 TRP 11 HZ3 -0.06 -0.06 -0.02 -0.04 7.13 6.95 2khqA1 TRP 11 HH2 0.22 -0.02 0.02 -0.04 7.19 7.36 2khqA1 TYR 12 H -0.07 0.50 -0.33 -0.55 8.29 7.84 2khqA1 TYR 12 HA -1.04 -0.05 0.47 -0.75 4.56 3.19 2khqA1 TYR 12 HB2 -0.53 0.04 0.13 -0.04 3.06 2.65 2khqA1 TYR 12 HB3 -0.58 0.16 0.23 -0.04 2.98 2.75 2khqA1 TYR 12 HD2 -0.93 0.01 0.01 -0.04 7.15 6.20 2khqA1 TYR 12 HE2 -0.69 -0.00 -0.12 -0.04 6.85 6.00 2khqA1 GLU 13 H -0.49 0.71 0.01 -0.55 8.60 8.29 2khqA1 GLU 13 HA -0.80 -0.05 0.25 -0.75 4.29 2.93 2khqA1 GLU 13 HB2 -0.61 0.02 0.13 -0.04 2.09 1.60 2khqA1 GLU 13 HB3 -0.30 0.07 0.11 -0.04 1.99 1.83 2khqA1 GLU 13 HG2 -0.27 0.03 -0.06 -0.04 2.34 2.01 2khqA1 GLU 13 HG3 -0.33 -0.06 0.04 -0.04 2.34 1.94 2khqA1 VAL 14 H -0.36 0.54 -0.30 -0.55 8.24 7.57 2khqA1 VAL 14 HA -0.23 0.06 0.51 -0.75 4.13 3.72 2khqA1 VAL 14 HB -0.22 0.06 0.07 -0.04 2.12 1.98 2khqA1 VAL 14 HG13 -0.12 -0.02 -0.04 -0.04 0.97 0.75 2khqA1 VAL 14 HG23 -0.13 0.01 0.00 -0.04 0.95 0.79 2khqA1 ASN 15 H -0.53 0.28 -0.19 -0.55 8.53 7.55 2khqA1 ASN 15 HA -0.24 0.18 0.71 -0.75 4.76 4.65 2khqA1 ASN 15 HB2 -0.95 0.20 0.23 -0.04 2.88 2.31 2khqA1 ASN 15 HB3 -0.42 -0.06 -0.01 -0.04 2.79 2.26 2khqA1 ASN 15 HD21 -0.71 -0.01 0.03 -0.04 7.03 6.31 2khqA1 ASN 15 HD22 0.03 -0.04 -0.02 -0.04 7.74 7.67 2khqA1 LYS 16 H -0.70 0.35 0.32 -0.55 8.42 7.83 2khqA1 LYS 16 HA -0.15 0.11 0.39 -0.75 4.32 3.91 2khqA1 LYS 16 HB2 -0.43 0.00 0.10 -0.04 1.87 1.50 2khqA1 LYS 16 HB3 -0.25 -0.05 0.04 -0.04 1.79 1.49 2khqA1 LYS 16 HG2 -1.11 0.03 0.04 -0.04 1.46 0.38 2khqA1 LYS 16 HG3 -0.56 -0.03 -0.00 -0.04 1.46 0.83 2khqA1 LYS 16 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 2khqA1 LYS 16 HD3 -0.24 0.06 -0.14 -0.04 1.68 1.32 2khqA1 LYS 16 HE2 -0.29 0.02 -0.08 -0.04 2.99 2.60 2khqA1 LYS 16 HE3 0.12 -0.02 -0.05 -0.04 2.99 3.01 2khqA1 LEU 17 H -0.69 0.49 -0.10 -0.55 8.37 7.52 2khqA1 LEU 17 HA -0.71 -0.09 0.18 -0.75 4.35 2.97 2khqA1 LEU 17 HB2 -0.88 -0.08 0.05 -0.04 1.64 0.69 2khqA1 LEU 17 HB3 -0.47 0.25 0.07 -0.04 1.64 1.45 2khqA1 LEU 17 HG -0.34 -0.01 -0.18 -0.04 1.64 1.08 2khqA1 LEU 17 HD13 -0.56 -0.04 -0.06 -0.04 0.93 0.22 2khqA1 LEU 17 HD23 -0.31 -0.01 0.01 -0.04 0.89 0.53 2khqA1 PRO 18 HA -0.26 0.03 0.31 -0.51 4.44 4.01 2khqA1 PRO 18 HB2 -0.48 0.00 -0.00 -0.04 2.28 1.76 2khqA1 PRO 18 HB3 -0.28 -0.02 0.08 -0.04 2.02 1.76 2khqA1 PRO 18 HG2 -0.63 0.11 -0.08 -0.04 2.03 1.38 2khqA1 PRO 18 HG3 -0.31 0.07 -0.02 -0.04 2.03 1.73 2khqA1 PRO 18 HD2 -0.35 0.05 -0.67 -0.04 3.68 2.67 2khqA1 PRO 18 HD3 -0.34 0.19 -0.07 -0.04 3.65 3.39 2khqA1 HIS 19 H -0.22 0.36 -0.69 -0.55 8.41 7.32 2khqA1 HIS 19 HA -0.08 0.13 0.82 -0.75 4.63 4.75 2khqA1 HIS 19 HB2 -0.11 0.08 0.06 -0.04 3.26 3.25 2khqA1 HIS 19 HB3 -0.06 -0.09 0.11 -0.04 3.20 3.12 2khqA1 HIS 19 HD2 -0.06 -0.03 -0.01 -0.04 6.97 6.83 2khqA1 HIS 19 HE1 -0.12 0.02 0.02 -0.04 7.75 7.62 2khqA1 VAL 20 H -0.10 0.42 -0.03 -0.55 8.24 7.97 2khqA1 VAL 20 HA 0.03 0.15 0.90 -0.75 4.13 4.46 2khqA1 VAL 20 HB 0.07 -0.26 0.16 -0.04 2.12 2.04 2khqA1 VAL 20 HG13 0.04 0.03 -0.12 -0.04 0.97 0.88 2khqA1 VAL 20 HG23 -0.07 0.05 -0.15 -0.04 0.95 0.74 2khqA1 SER 21 H 0.05 0.03 0.19 -0.55 8.46 8.19 2khqA1 SER 21 HA -0.01 0.38 0.94 -0.75 4.49 5.04 2khqA1 SER 21 HB2 0.05 -0.14 0.10 -0.04 3.95 3.92 2khqA1 SER 21 HB3 0.02 -0.03 0.19 -0.04 3.93 4.08 2khqA1 GLU 22 H 0.02 0.27 0.19 -0.55 8.60 8.54 2khqA1 GLU 22 HA 0.06 0.12 0.50 -0.75 4.29 4.21 2khqA1 GLU 22 HB2 0.04 0.05 0.09 -0.04 2.09 2.22 2khqA1 GLU 22 HB3 0.02 0.10 0.14 -0.04 1.99 2.21 2khqA1 GLU 22 HG2 0.03 -0.03 0.14 -0.04 2.34 2.43 2khqA1 GLU 22 HG3 0.04 0.01 -0.11 -0.04 2.34 2.25 2khqA1 SER 23 H 0.07 0.11 -0.14 -0.55 8.46 7.96 2khqA1 SER 23 HA 0.09 0.13 0.46 -0.75 4.49 4.41 2khqA1 SER 23 HB2 0.10 0.01 -0.01 -0.04 3.95 4.01 2khqA1 SER 23 HB3 0.11 0.07 0.06 -0.04 3.93 4.13 2khqA1 THR 24 H 0.13 0.11 -0.45 -0.55 8.28 7.52 2khqA1 THR 24 HA 0.31 0.11 0.56 -0.75 4.39 4.62 2khqA1 THR 24 HB 0.15 0.18 0.07 -0.04 4.32 4.68 2khqA1 THR 24 HG23 0.28 0.02 0.02 -0.04 1.22 1.50 2khqA1 LYS 25 H 0.15 0.33 -0.09 -0.55 8.42 8.25 2khqA1 LYS 25 HA 0.17 0.04 0.36 -0.75 4.32 4.14 2khqA1 LYS 25 HB2 0.11 0.13 0.22 -0.04 1.87 2.30 2khqA1 LYS 25 HB3 0.15 -0.01 0.02 -0.04 1.79 1.91 2khqA1 LYS 25 HG2 0.14 0.01 -0.04 -0.04 1.46 1.53 2khqA1 LYS 25 HG3 0.08 0.17 -0.10 -0.04 1.46 1.57 2khqA1 LYS 25 HD2 -0.03 0.05 -0.11 -0.04 1.69 1.56 2khqA1 LYS 25 HD3 0.04 -0.05 0.02 -0.04 1.68 1.64 2khqA1 LYS 25 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2khqA1 LYS 25 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 2khqA1 ARG 26 H 0.13 0.49 -0.20 -0.55 8.46 8.32 2khqA1 ARG 26 HA 0.12 0.02 0.30 -0.75 4.34 4.03 2khqA1 ARG 26 HB2 0.03 -0.00 0.05 -0.04 1.90 1.94 2khqA1 ARG 26 HB3 0.06 0.03 0.09 -0.04 1.80 1.95 2khqA1 ARG 26 HG2 0.06 0.16 0.06 -0.04 1.67 1.90 2khqA1 ARG 26 HG3 -0.15 -0.01 -0.14 -0.04 1.67 1.33 2khqA1 ARG 26 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2khqA1 ARG 26 HD3 0.03 -0.02 0.02 -0.04 3.22 3.20 2khqA1 HIS 27 H 0.22 0.24 -0.51 -0.55 8.41 7.81 2khqA1 HIS 27 HA 0.13 0.05 0.53 -0.75 4.63 4.58 2khqA1 HIS 27 HB2 0.14 0.21 0.20 -0.04 3.26 3.78 2khqA1 HIS 27 HB3 0.12 -0.03 -0.01 -0.04 3.20 3.24 2khqA1 HIS 27 HD2 0.11 0.26 0.13 -0.04 6.97 7.42 2khqA1 HIS 27 HE1 0.08 -0.06 -0.02 -0.04 7.75 7.70 2khqA1 TYR 28 H 0.28 0.51 -0.02 -0.55 8.29 8.51 2khqA1 TYR 28 HA 0.14 0.02 0.39 -0.75 4.56 4.36 2khqA1 TYR 28 HB2 -0.70 0.10 0.18 -0.04 3.06 2.59 2khqA1 TYR 28 HB3 -0.64 -0.02 -0.02 -0.04 2.98 2.26 2khqA1 TYR 28 HD2 -0.58 0.19 0.02 -0.04 7.15 6.74 2khqA1 TYR 28 HE2 -0.30 -0.01 -0.02 -0.04 6.85 6.48 2khqA1 GLU 29 H 0.21 0.82 -0.04 -0.55 8.60 9.05 2khqA1 GLU 29 HA 0.47 0.01 0.35 -0.75 4.29 4.37 2khqA1 GLU 29 HB2 0.22 0.03 0.04 -0.04 2.09 2.34 2khqA1 GLU 29 HB3 0.31 -0.02 -0.01 -0.04 1.99 2.23 2khqA1 GLU 29 HG2 0.41 -0.03 -0.01 -0.04 2.34 2.67 2khqA1 GLU 29 HG3 0.22 0.13 0.04 -0.04 2.34 2.69 2khqA1 SER 30 H 0.21 0.50 -0.27 -0.55 8.46 8.36 2khqA1 SER 30 HA 0.22 0.04 0.53 -0.75 4.49 4.52 2khqA1 SER 30 HB2 0.15 0.09 0.17 -0.04 3.95 4.32 2khqA1 SER 30 HB3 0.21 -0.05 0.06 -0.04 3.93 4.11 2khqA1 ALA 31 H 0.23 0.51 -0.19 -0.55 8.40 8.40 2khqA1 ALA 31 HA 0.12 0.03 0.50 -0.75 4.34 4.23 2khqA1 ALA 31 HB3 0.09 0.05 0.13 -0.04 1.41 1.64 2khqA1 TYR 32 H 0.40 0.80 -0.03 -0.55 8.29 8.90 2khqA1 TYR 32 HA -0.06 -0.03 0.40 -0.75 4.56 4.12 2khqA1 TYR 32 HB2 0.61 -0.02 0.05 -0.04 3.06 3.65 2khqA1 TYR 32 HB3 0.33 0.08 0.21 -0.04 2.98 3.55 2khqA1 TYR 32 HD2 0.23 0.04 0.04 -0.04 7.15 7.42 2khqA1 TYR 32 HE2 0.03 -0.03 -0.18 -0.04 6.85 6.64 2khqA1 LYS 33 H 0.20 0.52 -0.36 -0.55 8.42 8.22 2khqA1 LYS 33 HA -0.25 0.00 0.42 -0.75 4.32 3.73 2khqA1 LYS 33 HB2 0.16 0.22 0.19 -0.04 1.87 2.40 2khqA1 LYS 33 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 2khqA1 LYS 33 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 2khqA1 LYS 33 HG3 0.16 0.31 0.11 -0.04 1.46 2.01 2khqA1 LYS 33 HD2 0.15 -0.02 0.02 -0.04 1.69 1.79 2khqA1 LYS 33 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.67 2khqA1 LYS 33 HE2 0.10 -0.02 -0.04 -0.04 2.99 2.99 2khqA1 LYS 33 HE3 0.17 -0.02 -0.16 -0.04 2.99 2.95 2khqA1 HIS 34 H 0.34 0.46 -0.18 -0.55 8.41 8.47 2khqA1 HIS 34 HA 0.19 0.07 0.53 -0.75 4.63 4.66 2khqA1 HIS 34 HB2 0.32 0.12 0.18 -0.04 3.26 3.83 2khqA1 HIS 34 HB3 0.40 -0.04 0.02 -0.04 3.20 3.54 2khqA1 HIS 34 HD2 0.21 0.33 0.08 -0.04 6.97 7.54 2khqA1 HIS 34 HE1 0.07 0.02 -0.02 -0.04 7.75 7.77 2khqA1 ILE 35 H 0.20 0.58 -0.16 -0.55 8.25 8.32 2khqA1 ILE 35 HA 0.11 0.00 0.50 -0.75 4.18 4.03 2khqA1 ILE 35 HB -0.15 0.10 0.21 -0.04 1.89 2.01 2khqA1 ILE 35 HG12 -0.43 -0.07 -0.02 -0.04 1.49 0.93 2khqA1 ILE 35 HG13 -0.07 0.28 -0.01 -0.04 1.21 1.37 2khqA1 ILE 35 HG23 -0.40 -0.01 -0.17 -0.04 0.93 0.31 2khqA1 ILE 35 HD13 -1.15 -0.02 -0.11 -0.04 0.88 -0.44 2khqA1 LYS 36 H -0.15 0.88 0.01 -0.55 8.42 8.60 2khqA1 LYS 36 HA -0.00 0.09 0.26 -0.75 4.32 3.91 2khqA1 LYS 36 HB2 -0.16 -0.05 0.02 -0.04 1.87 1.64 2khqA1 LYS 36 HB3 -0.44 -0.05 0.07 -0.04 1.79 1.33 2khqA1 LYS 36 HG2 -0.37 0.13 0.25 -0.04 1.46 1.43 2khqA1 LYS 36 HG3 -0.21 0.03 -0.15 -0.04 1.46 1.08 2khqA1 LYS 36 HD2 -1.42 -0.04 -0.12 -0.04 1.69 0.07 2khqA1 LYS 36 HD3 -0.37 -0.03 -0.04 -0.04 1.68 1.19 2khqA1 LYS 36 HE2 -0.13 0.01 -0.06 -0.04 2.99 2.77 2khqA1 LYS 36 HE3 -0.15 -0.03 -0.05 -0.04 2.99 2.73 2khqA1 ASP 37 H -0.04 0.32 -0.55 -0.55 8.40 7.58 2khqA1 ASP 37 HA -0.13 0.01 0.45 -0.75 4.63 4.19 2khqA1 ASP 37 HB2 -0.15 0.05 0.13 -0.04 2.71 2.69 2khqA1 ASP 37 HB3 -0.05 0.17 0.18 -0.04 2.70 2.96 2khqA1 HIS 38 H 0.07 0.39 -0.21 -0.55 8.41 8.11 2khqA1 HIS 38 HA -0.17 0.09 0.58 -0.75 4.63 4.37 2khqA1 HIS 38 HB2 -0.70 0.04 0.18 -0.04 3.26 2.74 2khqA1 HIS 38 HB3 -0.69 -0.09 0.02 -0.04 3.20 2.40 2khqA1 HIS 38 HD2 -0.05 -0.04 -0.01 -0.04 6.97 6.82 2khqA1 HIS 38 HE1 0.18 -0.03 0.02 -0.04 7.75 7.88 2khqA1 PHE 39 H -0.00 0.86 0.09 -0.55 8.34 8.73 2khqA1 PHE 39 HA 0.11 0.06 0.73 -0.75 4.62 4.77 2khqA1 PHE 39 HB2 0.15 0.02 0.17 -0.04 3.15 3.45 2khqA1 PHE 39 HB3 0.22 -0.07 0.09 -0.04 3.06 3.26 2khqA1 PHE 39 HD2 0.05 0.01 0.01 -0.04 7.28 7.32 2khqA1 PHE 39 HE2 -0.38 -0.03 -0.06 -0.04 7.38 6.88 2khqA1 PHE 39 HZ -0.00 -0.01 -0.14 -0.04 7.32 7.12 2khqA1 ARG 40 H 0.06 0.32 -0.03 -0.55 8.46 8.25 2khqA1 ARG 40 HA -0.00 0.19 0.54 -0.75 4.34 4.31 2khqA1 ARG 40 HB2 -0.14 -0.17 0.18 -0.04 1.90 1.72 2khqA1 ARG 40 HB3 -0.25 -0.00 0.04 -0.04 1.80 1.55 2khqA1 ARG 40 HG2 -0.09 0.41 0.01 -0.04 1.67 1.97 2khqA1 ARG 40 HG3 -0.06 0.04 -0.24 -0.04 1.67 1.36 2khqA1 ARG 40 HD2 -0.09 -0.10 0.05 -0.04 3.22 3.04 2khqA1 ARG 40 HD3 -0.12 -0.08 0.03 -0.04 3.22 3.00 2khqA1 HIS 41 H 0.03 0.18 0.10 -0.55 8.41 8.17 2khqA1 HIS 41 HA 0.09 0.23 0.81 -0.75 4.63 5.00 2khqA1 HIS 41 HB2 0.06 0.00 0.09 -0.04 3.26 3.38 2khqA1 HIS 41 HB3 0.06 0.02 0.18 -0.04 3.20 3.42 2khqA1 HIS 41 HD2 0.06 0.05 -0.02 -0.04 6.97 7.01 2khqA1 HIS 41 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 2khqA1 LYS 42 H 0.20 0.04 -0.66 -0.55 8.42 7.45 2khqA1 LYS 42 HA 0.16 0.12 0.53 -0.75 4.32 4.38 2khqA1 LYS 42 HB2 0.28 0.05 0.07 -0.04 1.87 2.23 2khqA1 LYS 42 HB3 0.40 -0.07 0.04 -0.04 1.79 2.11 2khqA1 LYS 42 HG2 0.59 -0.01 -0.07 -0.04 1.46 1.93 2khqA1 LYS 42 HG3 0.15 0.14 -0.26 -0.04 1.46 1.44 2khqA1 LYS 42 HD2 0.13 0.00 -0.02 -0.04 1.69 1.77 2khqA1 LYS 42 HD3 0.21 0.02 -0.02 -0.04 1.68 1.85 2khqA1 LYS 42 HE2 0.27 -0.06 -0.07 -0.04 2.99 3.09 2khqA1 LYS 42 HE3 0.06 -0.03 -0.50 -0.04 2.99 2.49 2khqA1 LEU 43 H 0.10 0.21 0.16 -0.55 8.37 8.29 2khqA1 LEU 43 HA 0.10 0.11 0.40 -0.75 4.35 4.21 2khqA1 LEU 43 HB2 0.01 -0.05 0.03 -0.04 1.64 1.59 2khqA1 LEU 43 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 2khqA1 LEU 43 HG 0.07 0.06 0.05 -0.04 1.64 1.78 2khqA1 LEU 43 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2khqA1 LEU 43 HD23 0.09 0.00 -0.26 -0.04 0.89 0.68 2khqA1 LEU 44 H 0.02 0.58 0.21 -0.55 8.37 8.62 2khqA1 LEU 44 HA -0.11 0.02 0.32 -0.75 4.35 3.83 2khqA1 LEU 44 HB2 -0.11 0.04 -0.09 -0.04 1.64 1.44 2khqA1 LEU 44 HB3 -0.31 0.05 0.06 -0.04 1.64 1.40 2khqA1 LEU 44 HG -0.53 -0.01 -0.21 -0.04 1.64 0.84 2khqA1 LEU 44 HD13 -0.74 -0.01 0.00 -0.04 0.93 0.15 2khqA1 LEU 44 HD23 -1.01 0.01 -0.09 -0.04 0.89 -0.23 2khqA1 LYS 45 H -0.17 0.12 -0.32 -0.55 8.42 7.50 2khqA1 LYS 45 HA -0.13 0.13 0.51 -0.75 4.32 4.07 2khqA1 LYS 45 HB2 -0.16 0.01 0.20 -0.04 1.87 1.87 2khqA1 LYS 45 HB3 -0.34 0.06 0.10 -0.04 1.79 1.57 2khqA1 LYS 45 HG2 -0.22 0.13 0.01 -0.04 1.46 1.35 2khqA1 LYS 45 HG3 -0.19 -0.14 -0.01 -0.04 1.46 1.09 2khqA1 LYS 45 HD2 -0.05 0.02 -0.10 -0.04 1.69 1.52 2khqA1 LYS 45 HD3 -0.07 0.02 -0.53 -0.04 1.68 1.06 2khqA1 LYS 45 HE2 -0.05 -0.00 -0.07 -0.04 2.99 2.83 2khqA1 LYS 45 HE3 -0.09 -0.04 -0.00 -0.04 2.99 2.82 2khqA1 ASP 46 H -0.08 0.37 -0.56 -0.55 8.40 7.58 2khqA1 ASP 46 HA -0.05 0.23 0.80 -0.75 4.63 4.85 2khqA1 ASP 46 HB2 -0.01 -0.04 -0.07 -0.04 2.71 2.55 2khqA1 ASP 46 HB3 0.01 0.02 0.00 -0.04 2.70 2.70 2khqA1 ILE 47 H -0.11 0.19 -0.17 -0.55 8.25 7.61 2khqA1 ILE 47 HA -0.07 -0.03 0.34 -0.75 4.18 3.66 2khqA1 ILE 47 HB -0.37 0.04 0.08 -0.04 1.89 1.60 2khqA1 ILE 47 HG12 -0.22 0.16 0.10 -0.04 1.49 1.49 2khqA1 ILE 47 HG13 -0.63 -0.01 0.06 -0.04 1.21 0.59 2khqA1 ILE 47 HG23 -0.38 0.01 -0.10 -0.04 0.93 0.41 2khqA1 ILE 47 HD13 -0.51 -0.03 -0.09 -0.04 0.88 0.20 2khqA1 LYS 48 H 0.02 0.12 0.26 -0.55 8.42 8.25 2khqA1 LYS 48 HA -0.08 0.24 0.84 -0.75 4.32 4.57 2khqA1 LYS 48 HB2 0.03 0.08 0.20 -0.04 1.87 2.14 2khqA1 LYS 48 HB3 0.02 -0.25 0.08 -0.04 1.79 1.59 2khqA1 LYS 48 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 2khqA1 LYS 48 HG3 -0.04 -0.02 0.10 -0.04 1.46 1.46 2khqA1 LYS 48 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 2khqA1 LYS 48 HD3 -0.04 0.07 -0.28 -0.04 1.68 1.39 2khqA1 LYS 48 HE2 0.02 -0.06 0.09 -0.04 2.99 2.99 2khqA1 LYS 48 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2khqA1 ARG 49 H -0.05 0.25 0.17 -0.55 8.46 8.28 2khqA1 ARG 49 HA 0.01 0.18 0.43 -0.75 4.34 4.21 2khqA1 ARG 49 HB2 0.09 -0.02 0.13 -0.04 1.90 2.06 2khqA1 ARG 49 HB3 -0.06 0.01 0.15 -0.04 1.80 1.86 2khqA1 ARG 49 HG2 -0.03 -0.05 0.12 -0.04 1.67 1.67 2khqA1 ARG 49 HG3 0.05 0.04 -0.14 -0.04 1.67 1.57 2khqA1 ARG 49 HD2 0.13 -0.02 -0.05 -0.04 3.22 3.24 2khqA1 ARG 49 HD3 -0.13 0.04 0.02 -0.04 3.22 3.11 2khqA1 THR 50 H 0.04 0.06 -0.21 -0.55 8.28 7.61 2khqA1 THR 50 HA 0.07 0.16 0.47 -0.75 4.39 4.34 2khqA1 THR 50 HB 0.04 0.08 0.01 -0.04 4.32 4.41 2khqA1 THR 50 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 2khqA1 GLU 51 H 0.10 0.09 -0.15 -0.55 8.60 8.10 2khqA1 GLU 51 HA 0.10 0.13 0.53 -0.75 4.29 4.30 2khqA1 GLU 51 HB2 0.16 0.06 0.06 -0.04 2.09 2.33 2khqA1 GLU 51 HB3 0.11 0.02 0.09 -0.04 1.99 2.17 2khqA1 GLU 51 HG2 0.15 0.06 0.17 -0.04 2.34 2.68 2khqA1 GLU 51 HG3 0.39 0.06 -0.13 -0.04 2.34 2.62 2khqA1 TYR 52 H 0.23 0.34 -0.23 -0.55 8.29 8.08 2khqA1 TYR 52 HA 0.25 0.05 0.43 -0.75 4.56 4.53 2khqA1 TYR 52 HB2 -0.07 0.04 0.01 -0.04 3.06 3.00 2khqA1 TYR 52 HB3 -0.00 0.13 0.09 -0.04 2.98 3.16 2khqA1 TYR 52 HD2 -0.07 0.04 -0.18 -0.04 7.15 6.90 2khqA1 TYR 52 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.68 2khqA1 GLN 53 H 0.17 0.39 -0.31 -0.55 8.47 8.17 2khqA1 GLN 53 HA 0.01 0.12 0.55 -0.75 4.36 4.28 2khqA1 GLN 53 HB2 0.10 0.15 0.29 -0.04 2.15 2.65 2khqA1 GLN 53 HB3 0.05 0.08 0.16 -0.04 2.02 2.28 2khqA1 GLN 53 HG2 0.06 0.15 0.21 -0.04 2.40 2.78 2khqA1 GLN 53 HG3 0.05 -0.05 0.09 -0.04 2.39 2.44 2khqA1 GLN 53 HE21 0.02 0.04 0.20 -0.04 6.97 7.18 2khqA1 GLN 53 HE22 -0.03 -0.03 0.06 -0.04 7.69 7.65 2khqA1 LYS 54 H 0.07 0.29 -0.26 -0.55 8.42 7.96 2khqA1 LYS 54 HA 0.01 0.03 0.37 -0.75 4.32 3.97 2khqA1 LYS 54 HB2 0.05 0.11 0.14 -0.04 1.87 2.13 2khqA1 LYS 54 HB3 0.03 -0.02 0.08 -0.04 1.79 1.85 2khqA1 LYS 54 HG2 0.06 0.31 0.23 -0.04 1.46 2.01 2khqA1 LYS 54 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 2khqA1 LYS 54 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2khqA1 LYS 54 HD3 0.02 -0.08 -0.07 -0.04 1.68 1.50 2khqA1 LYS 54 HE2 0.03 0.09 0.05 -0.04 2.99 3.13 2khqA1 LYS 54 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 2khqA1 PHE 55 H 0.11 0.47 -0.28 -0.55 8.34 8.08 2khqA1 PHE 55 HA -0.43 0.04 0.49 -0.75 4.62 3.97 2khqA1 PHE 55 HB2 -0.17 -0.01 0.10 -0.04 3.15 3.03 2khqA1 PHE 55 HB3 -0.13 0.21 0.19 -0.04 3.06 3.29 2khqA1 PHE 55 HD2 -0.54 0.05 -0.05 -0.04 7.28 6.69 2khqA1 PHE 55 HE2 -0.02 -0.00 -0.35 -0.04 7.38 6.97 2khqA1 PHE 55 HZ -0.15 0.03 -0.08 -0.04 7.32 7.07 2khqA1 LEU 56 H -0.08 0.46 -0.21 -0.55 8.37 7.99 2khqA1 LEU 56 HA -0.33 -0.01 0.39 -0.75 4.35 3.64 2khqA1 LEU 56 HB2 -0.09 0.16 0.23 -0.04 1.64 1.90 2khqA1 LEU 56 HB3 -0.08 0.00 0.05 -0.04 1.64 1.57 2khqA1 LEU 56 HG -0.39 0.22 0.07 -0.04 1.64 1.51 2khqA1 LEU 56 HD13 -0.17 0.01 -0.11 -0.04 0.93 0.62 2khqA1 LEU 56 HD23 -0.20 -0.03 -0.08 -0.04 0.89 0.53 2khqA1 ASN 57 H -0.06 0.54 -0.07 -0.55 8.53 8.39 2khqA1 ASN 57 HA -0.01 0.07 0.45 -0.75 4.76 4.52 2khqA1 ASN 57 HB2 -0.02 0.09 0.16 -0.04 2.88 3.06 2khqA1 ASN 57 HB3 -0.02 -0.02 0.02 -0.04 2.79 2.72 2khqA1 ASN 57 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 2khqA1 ASN 57 HD22 -0.04 -0.05 -0.05 -0.04 7.74 7.55 2khqA1 GLU 58 H -0.07 0.44 -0.26 -0.55 8.60 8.17 2khqA1 GLU 58 HA 0.00 0.06 0.46 -0.75 4.29 4.06 2khqA1 GLU 58 HB2 0.05 0.06 0.14 -0.04 2.09 2.29 2khqA1 GLU 58 HB3 -0.00 0.11 0.13 -0.04 1.99 2.18 2khqA1 GLU 58 HG2 0.13 -0.03 -0.07 -0.04 2.34 2.32 2khqA1 GLU 58 HG3 0.07 -0.02 0.05 -0.04 2.34 2.40 2khqA1 TYR 59 H -0.14 0.47 -0.16 -0.55 8.29 7.91 2khqA1 TYR 59 HA -0.21 0.04 0.47 -0.75 4.56 4.11 2khqA1 TYR 59 HB2 -0.80 0.13 0.13 -0.04 3.06 2.48 2khqA1 TYR 59 HB3 -0.40 0.06 0.12 -0.04 2.98 2.72 2khqA1 TYR 59 HD2 -0.57 0.02 -0.10 -0.04 7.15 6.46 2khqA1 TYR 59 HE2 -0.47 -0.02 -0.29 -0.04 6.85 6.02 2khqA1 GLY 60 H -0.01 0.65 -0.21 -0.55 8.43 8.32 2khqA1 GLY 60 HA2 0.02 0.05 0.45 -0.51 4.01 4.02 2khqA1 GLY 60 HA3 0.04 0.22 0.42 -0.51 4.01 4.19 2khqA1 LEU 61 H -0.04 0.32 -0.73 -0.55 8.37 7.37 2khqA1 LEU 61 HA -0.02 0.04 0.74 -0.75 4.35 4.35 2khqA1 LEU 61 HB2 -0.02 0.24 0.15 -0.04 1.64 1.97 2khqA1 LEU 61 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.59 2khqA1 LEU 61 HG -0.01 0.27 0.07 -0.04 1.64 1.93 2khqA1 LEU 61 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 2khqA1 LEU 61 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 2khqA1 THR 62 H -0.12 0.29 -0.15 -0.55 8.28 7.74 2khqA1 THR 62 HA -0.17 0.17 0.78 -0.75 4.39 4.42 2khqA1 THR 62 HB -0.32 -0.06 0.07 -0.04 4.32 3.97 2khqA1 THR 62 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.12 2khqA1 HIS 63 H -0.16 0.26 0.06 -0.55 8.41 8.03 2khqA1 HIS 63 HA -0.15 0.17 0.93 -0.75 4.63 4.83 2khqA1 HIS 63 HB2 -0.67 0.11 -0.01 -0.04 3.26 2.64 2khqA1 HIS 63 HB3 -0.18 -0.17 0.06 -0.04 3.20 2.87 2khqA1 HIS 63 HD2 -0.09 -0.07 0.01 -0.04 6.97 6.77 2khqA1 HIS 63 HE1 -0.13 0.01 -0.05 -0.04 7.75 7.53 2khqA1 SER 64 H 0.07 0.10 0.14 -0.55 8.46 8.22 2khqA1 SER 64 HA 0.05 0.22 0.47 -0.75 4.49 4.48 2khqA1 SER 64 HB2 0.08 -0.09 0.09 -0.04 3.95 3.99 2khqA1 SER 64 HB3 0.08 -0.05 0.18 -0.04 3.93 4.10 2khqA1 TYR 65 H 0.17 0.23 0.19 -0.55 8.29 8.33 2khqA1 TYR 65 HA 0.02 0.12 0.41 -0.75 4.56 4.35 2khqA1 TYR 65 HB2 -0.00 0.10 0.17 -0.04 3.06 3.29 2khqA1 TYR 65 HB3 0.00 -0.02 0.18 -0.04 2.98 3.10 2khqA1 TYR 65 HD2 -0.02 0.00 -0.01 -0.04 7.15 7.08 2khqA1 TYR 65 HE2 -0.03 0.05 0.02 -0.04 6.85 6.84 2khqA1 GLU 66 H 0.11 0.12 -0.05 -0.55 8.60 8.24 2khqA1 GLU 66 HA -0.19 0.11 0.36 -0.75 4.29 3.83 2khqA1 GLU 66 HB2 0.08 0.04 0.11 -0.04 2.09 2.27 2khqA1 GLU 66 HB3 0.05 0.00 0.02 -0.04 1.99 2.01 2khqA1 GLU 66 HG2 -0.04 -0.00 -0.05 -0.04 2.34 2.21 2khqA1 GLU 66 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2khqA1 THR 67 H 0.03 0.04 -0.54 -0.55 8.28 7.27 2khqA1 THR 67 HA 0.07 0.09 0.38 -0.75 4.39 4.19 2khqA1 THR 67 HB 0.15 0.14 -0.01 -0.04 4.32 4.55 2khqA1 THR 67 HG23 0.21 0.02 -0.01 -0.04 1.22 1.40 2khqA1 ILE 68 H 0.02 0.48 -0.12 -0.55 8.25 8.07 2khqA1 ILE 68 HA -0.01 0.07 0.43 -0.75 4.18 3.92 2khqA1 ILE 68 HB 0.19 0.07 -0.10 -0.04 1.89 2.01 2khqA1 ILE 68 HG12 -0.07 -0.04 -0.19 -0.04 1.49 1.15 2khqA1 ILE 68 HG13 -0.06 -0.02 -0.02 -0.04 1.21 1.08 2khqA1 ILE 68 HG23 -0.05 0.01 -0.04 -0.04 0.93 0.80 2khqA1 ILE 68 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 2khqA1 ARG 69 H -0.34 0.66 -0.13 -0.55 8.46 8.09 2khqA1 ARG 69 HA -0.26 0.05 0.41 -0.75 4.34 3.78 2khqA1 ARG 69 HB2 -1.09 0.04 0.09 -0.04 1.90 0.90 2khqA1 ARG 69 HB3 -0.45 0.02 0.12 -0.04 1.80 1.45 2khqA1 ARG 69 HG2 -0.19 -0.02 -0.23 -0.04 1.67 1.19 2khqA1 ARG 69 HG3 -0.19 -0.00 0.03 -0.04 1.67 1.46 2khqA1 ARG 69 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.07 2khqA1 ARG 69 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.00 2khqA1 LYS 70 H -0.26 0.49 -0.17 -0.55 8.42 7.92 2khqA1 LYS 70 HA -0.40 0.04 0.43 -0.75 4.32 3.63 2khqA1 LYS 70 HB2 -0.53 -0.04 0.03 -0.04 1.87 1.29 2khqA1 LYS 70 HB3 -0.23 0.02 0.12 -0.04 1.79 1.66 2khqA1 LYS 70 HG2 -0.14 0.26 0.28 -0.04 1.46 1.82 2khqA1 LYS 70 HG3 -0.23 0.04 -0.02 -0.04 1.46 1.21 2khqA1 LYS 70 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 2khqA1 LYS 70 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 2khqA1 LYS 70 HE2 -0.16 -0.00 0.01 -0.04 2.99 2.79 2khqA1 LYS 70 HE3 -0.14 -0.02 -0.11 -0.04 2.99 2.69 2khqA1 LEU 71 H -0.30 0.40 -0.35 -0.55 8.37 7.58 2khqA1 LEU 71 HA -0.17 -0.00 0.41 -0.75 4.35 3.83 2khqA1 LEU 71 HB2 -0.33 0.05 0.12 -0.04 1.64 1.43 2khqA1 LEU 71 HB3 -0.30 0.17 0.19 -0.04 1.64 1.65 2khqA1 LEU 71 HG -0.09 -0.01 -0.34 -0.04 1.64 1.15 2khqA1 LEU 71 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.79 2khqA1 LEU 71 HD23 -0.96 0.00 -0.04 -0.04 0.89 -0.15 2khqA1 ASN 72 H -0.18 0.58 -0.22 -0.55 8.53 8.16 2khqA1 ASN 72 HA 0.09 -0.02 0.35 -0.75 4.76 4.43 2khqA1 ASN 72 HB2 -0.04 0.05 0.08 -0.04 2.88 2.93 2khqA1 ASN 72 HB3 -0.07 0.19 0.17 -0.04 2.79 3.03 2khqA1 ASN 72 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 2khqA1 ASN 72 HD22 0.04 0.01 -0.01 -0.04 7.74 7.73 2khqA1 SER 73 H -0.18 0.49 -0.18 -0.55 8.46 8.04 2khqA1 SER 73 HA 0.03 0.00 0.37 -0.75 4.49 4.15 2khqA1 SER 73 HB2 0.04 -0.03 0.03 -0.04 3.95 3.95 2khqA1 SER 73 HB3 -0.04 -0.00 0.09 -0.04 3.93 3.93 2khqA1 TYR 74 H -0.19 0.51 -0.30 -0.55 8.29 7.75 2khqA1 TYR 74 HA 0.37 0.04 0.49 -0.75 4.56 4.71 2khqA1 TYR 74 HB2 0.30 0.13 0.18 -0.04 3.06 3.63 2khqA1 TYR 74 HB3 0.53 -0.06 0.03 -0.04 2.98 3.44 2khqA1 TYR 74 HD2 0.07 -0.04 -0.06 -0.04 7.15 7.08 2khqA1 TYR 74 HE2 -0.17 -0.03 -0.13 -0.04 6.85 6.48 2khqA1 ILE 75 H 0.28 0.65 -0.01 -0.55 8.25 8.63 2khqA1 ILE 75 HA 0.35 0.00 0.40 -0.75 4.18 4.18 2khqA1 ILE 75 HB 0.32 0.11 0.14 -0.04 1.89 2.41 2khqA1 ILE 75 HG12 0.29 -0.06 0.00 -0.04 1.49 1.69 2khqA1 ILE 75 HG13 0.23 0.24 0.08 -0.04 1.21 1.72 2khqA1 ILE 75 HG23 0.49 -0.02 -0.11 -0.04 0.93 1.25 2khqA1 ILE 75 HD13 0.31 -0.02 -0.09 -0.04 0.88 1.04 2khqA1 ARG 76 H 0.15 0.82 -0.07 -0.55 8.46 8.81 2khqA1 ARG 76 HA 0.06 -0.04 0.41 -0.75 4.34 4.02 2khqA1 ARG 76 HB2 0.06 0.03 0.07 -0.04 1.90 2.01 2khqA1 ARG 76 HB3 0.08 0.09 0.13 -0.04 1.80 2.06 2khqA1 ARG 76 HG2 0.06 0.01 -0.22 -0.04 1.67 1.47 2khqA1 ARG 76 HG3 0.02 -0.07 0.01 -0.04 1.67 1.59 2khqA1 ARG 76 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 2khqA1 ARG 76 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 2khqA1 ASN 77 H 0.12 0.56 -0.26 -0.55 8.53 8.40 2khqA1 ASN 77 HA 0.12 0.02 0.49 -0.75 4.76 4.63 2khqA1 ASN 77 HB2 0.37 0.18 0.21 -0.04 2.88 3.59 2khqA1 ASN 77 HB3 0.57 -0.05 -0.00 -0.04 2.79 3.26 2khqA1 ASN 77 HD21 0.16 -0.07 0.01 -0.04 7.03 7.08 2khqA1 ASN 77 HD22 0.21 0.50 0.14 -0.04 7.74 8.55 2khqA1 ALA 78 H -0.35 0.55 -0.21 -0.55 8.40 7.85 2khqA1 ALA 78 HA -1.75 0.03 0.47 -0.75 4.34 2.33 2khqA1 ALA 78 HB3 -0.51 0.04 0.11 -0.04 1.41 1.01 2khqA1 PHE 79 H 0.05 0.63 -0.09 -0.55 8.34 8.37 2khqA1 PHE 79 HA -0.13 0.02 0.52 -0.75 4.62 4.27 2khqA1 PHE 79 HB2 -0.15 0.12 0.13 -0.04 3.15 3.21 2khqA1 PHE 79 HB3 -0.15 -0.04 -0.05 -0.04 3.06 2.78 2khqA1 PHE 79 HD2 -0.23 0.15 0.00 -0.04 7.28 7.17 2khqA1 PHE 79 HE2 -0.59 0.10 0.09 -0.04 7.38 6.93 2khqA1 PHE 79 HZ -1.07 -0.06 0.07 -0.04 7.32 6.21 2khqA1 ASP 80 H 0.08 0.48 -0.21 -0.55 8.40 8.20 2khqA1 ASP 80 HA 0.09 0.02 0.40 -0.75 4.63 4.39 2khqA1 ASP 80 HB2 0.08 0.06 0.10 -0.04 2.71 2.90 2khqA1 ASP 80 HB3 0.10 0.03 0.21 -0.04 2.70 2.99 2khqA1 ASP 81 H 0.08 0.68 -0.21 -0.55 8.40 8.40 2khqA1 ASP 81 HA 0.18 0.06 0.51 -0.75 4.63 4.63 2khqA1 ASP 81 HB2 0.47 0.09 0.14 -0.04 2.71 3.37 2khqA1 ASP 81 HB3 0.23 0.05 0.17 -0.04 2.70 3.11 2khqA1 ALA 82 H 0.09 0.53 -0.12 -0.55 8.40 8.35 2khqA1 ALA 82 HA 0.23 0.05 0.34 -0.75 4.34 4.21 2khqA1 ALA 82 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 2khqA1 ILE 83 H 0.08 0.68 -0.25 -0.55 8.25 8.22 2khqA1 ILE 83 HA 0.04 0.17 0.58 -0.75 4.18 4.22 2khqA1 ILE 83 HB 0.05 0.03 0.01 -0.04 1.89 1.94 2khqA1 ILE 83 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.45 2khqA1 ILE 83 HG13 0.01 0.22 0.07 -0.04 1.21 1.47 2khqA1 ILE 83 HG23 0.09 0.01 -0.05 -0.04 0.93 0.94 2khqA1 ILE 83 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 2khqA1 HIS 84 H 0.20 0.33 -0.37 -0.55 8.41 8.02 2khqA1 HIS 84 HA 0.05 0.02 0.47 -0.75 4.63 4.42 2khqA1 HIS 84 HB2 0.08 0.13 0.22 -0.04 3.26 3.64 2khqA1 HIS 84 HB3 0.10 0.15 0.21 -0.04 3.20 3.61 2khqA1 HIS 84 HD2 0.05 -0.02 0.04 -0.04 6.97 6.99 2khqA1 HIS 84 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.70 2khqA1 GLU 85 H 0.18 0.30 -0.31 -0.55 8.60 8.23 2khqA1 GLU 85 HA 0.07 0.11 0.51 -0.75 4.29 4.22 2khqA1 GLU 85 HB2 0.17 -0.03 0.05 -0.04 2.09 2.24 2khqA1 GLU 85 HB3 0.11 -0.04 0.09 -0.04 1.99 2.12 2khqA1 GLU 85 HG2 0.24 0.37 0.05 -0.04 2.34 2.95 2khqA1 GLU 85 HG3 0.18 -0.08 -0.04 -0.04 2.34 2.36 2khqA1 GLY 86 H 0.07 0.14 -0.58 -0.55 8.43 7.52 2khqA1 GLY 86 HA2 0.03 0.09 0.26 -0.51 4.01 3.88 2khqA1 GLY 86 HA3 0.03 0.06 0.44 -0.51 4.01 4.04 2khqA1 TYR 87 H 0.14 0.57 0.13 -0.55 8.29 8.59 2khqA1 TYR 87 HA -0.01 0.19 0.80 -0.75 4.56 4.79 2khqA1 TYR 87 HB2 0.02 0.05 -0.06 -0.04 3.06 3.02 2khqA1 TYR 87 HB3 -0.03 -0.04 0.12 -0.04 2.98 2.99 2khqA1 TYR 87 HD2 -0.15 0.04 0.01 -0.04 7.15 7.02 2khqA1 TYR 87 HE2 -0.17 -0.00 -0.00 -0.04 6.85 6.64 2khqA1 VAL 88 H -0.03 0.19 -0.19 -0.55 8.24 7.66 2khqA1 VAL 88 HA -0.32 0.15 0.82 -0.75 4.13 4.02 2khqA1 VAL 88 HB -0.33 -0.04 -0.08 -0.04 2.12 1.63 2khqA1 VAL 88 HG13 0.03 -0.03 -0.28 -0.04 0.97 0.65 2khqA1 VAL 88 HG23 -0.05 -0.07 -0.06 -0.04 0.95 0.73 2khqA1 ILE 89 H -0.11 -0.03 0.16 -0.55 8.25 7.72 2khqA1 ILE 89 HA -0.04 0.25 0.84 -0.75 4.18 4.47 2khqA1 ILE 89 HB -0.06 0.10 -0.18 -0.04 1.89 1.71 2khqA1 ILE 89 HG12 -0.06 -0.04 -0.12 -0.04 1.49 1.23 2khqA1 ILE 89 HG13 -0.04 0.03 0.07 -0.04 1.21 1.23 2khqA1 ILE 89 HG23 -0.08 0.00 -0.00 -0.04 0.93 0.81 2khqA1 ILE 89 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 2khqA1 LYS 90 H -0.09 -0.06 0.16 -0.55 8.42 7.88 2khqA1 LYS 90 HA -0.13 0.15 0.84 -0.75 4.32 4.43 2khqA1 LYS 90 HB2 -0.12 0.04 0.11 -0.04 1.87 1.86 2khqA1 LYS 90 HB3 -0.17 0.04 -0.07 -0.04 1.79 1.55 2khqA1 LYS 90 HG2 -0.09 -0.05 -0.10 -0.04 1.46 1.18 2khqA1 LYS 90 HG3 -0.09 0.05 -0.03 -0.04 1.46 1.35 2khqA1 LYS 90 HD2 -0.11 -0.05 -0.03 -0.04 1.69 1.46 2khqA1 LYS 90 HD3 -0.10 0.06 -0.02 -0.04 1.68 1.58 2khqA1 LYS 90 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.85 2khqA1 LYS 90 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2khqA1 ASN 91 H -0.19 0.25 0.09 -0.55 8.53 8.13 2khqA1 ASN 91 HA -0.83 0.26 0.93 -0.75 4.76 4.36 2khqA1 ASN 91 HB2 -0.18 0.02 0.14 -0.04 2.88 2.82 2khqA1 ASN 91 HB3 -0.31 -0.05 0.01 -0.04 2.79 2.39 2khqA1 ASN 91 HD21 -0.06 -0.03 -0.10 -0.04 7.03 6.81 2khqA1 ASN 91 HD22 0.03 0.09 -0.27 -0.04 7.74 7.55 2khqA1 PRO 92 HA -0.28 0.05 0.29 -0.51 4.44 3.99 2khqA1 PRO 92 HB2 -0.45 -0.04 -0.13 -0.04 2.28 1.62 2khqA1 PRO 92 HB3 -0.37 0.12 -0.45 -0.04 2.02 1.28 2khqA1 PRO 92 HG2 -1.44 0.02 -0.15 -0.04 2.03 0.42 2khqA1 PRO 92 HG3 -0.84 0.05 -0.10 -0.04 2.03 1.11 2khqA1 PRO 92 HD2 -1.93 0.08 0.13 -0.04 3.68 1.92 2khqA1 PRO 92 HD3 -1.17 0.43 0.08 -0.04 3.65 2.96 2khqA1 THR 93 H -0.44 0.18 -0.87 -0.55 8.28 6.60 2khqA1 THR 93 HA -0.22 0.10 0.18 -0.75 4.39 3.69 2khqA1 THR 93 HB -0.07 0.05 0.05 -0.04 4.32 4.32 2khqA1 THR 93 HG23 -0.23 0.00 -0.07 -0.04 1.22 0.88 2khqA1 TYR 94 H -0.00 0.10 -0.67 -0.55 8.29 7.16 2khqA1 TYR 94 HA -0.03 0.11 0.42 -0.75 4.56 4.30 2khqA1 TYR 94 HB2 -0.07 0.05 0.07 -0.04 3.06 3.07 2khqA1 TYR 94 HB3 -0.05 -0.07 0.03 -0.04 2.98 2.85 2khqA1 TYR 94 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.96 2khqA1 TYR 94 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 2khqA1 LYS 95 H 0.16 0.24 -0.22 -0.55 8.42 8.05 2khqA1 LYS 95 HA 0.02 0.24 0.78 -0.75 4.32 4.60 2khqA1 LYS 95 HB2 0.17 0.06 0.11 -0.04 1.87 2.17 2khqA1 LYS 95 HB3 0.12 -0.03 0.24 -0.04 1.79 2.07 2khqA1 LYS 95 HG2 0.38 -0.06 -0.18 -0.04 1.46 1.56 2khqA1 LYS 95 HG3 0.15 -0.02 -0.04 -0.04 1.46 1.51 2khqA1 LYS 95 HD2 0.07 -0.02 0.02 -0.04 1.69 1.72 2khqA1 LYS 95 HD3 0.00 0.15 -0.03 -0.04 1.68 1.76 2khqA1 LYS 95 HE2 0.08 0.03 -0.03 -0.04 2.99 3.03 2khqA1 LYS 95 HE3 0.33 -0.01 -0.07 -0.04 2.99 3.20 2khqA1 ALA 96 H 0.07 0.43 -0.72 -0.55 8.40 7.63 2khqA1 ALA 96 HA 0.19 0.10 0.47 -0.75 4.34 4.35 2khqA1 ALA 96 HB3 0.18 -0.01 0.09 -0.04 1.41 1.63 2khqA1 GLU 97 H 0.08 0.59 -0.21 -0.55 8.60 8.51 2khqA1 GLU 97 HA 0.09 0.06 0.45 -0.75 4.29 4.13 2khqA1 GLU 97 HB2 0.14 0.04 0.15 -0.04 2.09 2.37 2khqA1 GLU 97 HB3 0.57 -0.01 -0.06 -0.04 1.99 2.44 2khqA1 GLU 97 HG2 0.11 0.02 -0.09 -0.04 2.34 2.35 2khqA1 GLU 97 HG3 0.08 0.01 -0.09 -0.04 2.34 2.30 2khqA1 LEU 98 H 0.04 0.23 0.12 -0.55 8.37 8.21 2khqA1 LEU 98 HA 0.03 0.12 0.41 -0.75 4.35 4.16 2khqA1 LEU 98 HB2 0.13 0.01 0.20 -0.04 1.64 1.93 2khqA1 LEU 98 HB3 0.06 -0.06 0.09 -0.04 1.64 1.69 2khqA1 LEU 98 HG 0.02 0.18 0.04 -0.04 1.64 1.83 2khqA1 LEU 98 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 2khqA1 LEU 98 HD23 -0.08 -0.02 -0.23 -0.04 0.89 0.52 2khqA1 HIS 99 H 0.18 0.60 -0.22 -0.55 8.41 8.41 2khqA1 HIS 99 HA 0.07 0.15 0.66 -0.75 4.63 4.76 2khqA1 HIS 99 HB2 0.02 0.06 0.08 -0.04 3.26 3.38 2khqA1 HIS 99 HB3 0.04 0.00 -0.01 -0.04 3.20 3.19 2khqA1 HIS 99 HD2 0.03 -0.07 -0.22 -0.04 6.97 6.66 2khqA1 HIS 99 HE1 0.07 0.02 -0.06 -0.04 7.75 7.74 2khqA1 ALA 100 H 0.14 0.32 -0.07 -0.55 8.40 8.23 2khqA1 ALA 100 HA 0.08 0.15 0.77 -0.75 4.34 4.59 2khqA1 ALA 100 HB3 0.13 0.00 0.08 -0.04 1.41 1.58 2khqA1 SER 101 H 0.06 0.40 0.18 -0.55 8.46 8.55 2khqA1 SER 101 HA 0.08 -0.02 0.21 -0.75 4.49 4.01 2khqA1 SER 101 HB2 0.02 0.08 -0.06 -0.04 3.95 3.94 2khqA1 SER 101 HB3 0.03 -0.02 0.08 -0.04 3.93 3.97 2khqA1 VAL 102 H 0.03 0.35 -0.31 -0.55 8.24 7.75 2khqA1 VAL 102 HA -0.00 0.11 0.53 -0.75 4.13 4.01 2khqA1 VAL 102 HB 0.02 -0.12 -0.08 -0.04 2.12 1.90 2khqA1 VAL 102 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2khqA1 VAL 102 HG23 -0.03 0.13 -0.17 -0.04 0.95 0.84 2khqA1 LEU 103 H 0.05 0.41 -0.32 -0.55 8.37 7.97 2khqA1 LEU 103 HA 0.05 0.23 0.74 -0.75 4.35 4.61 2khqA1 LEU 103 HB2 0.04 -0.06 0.09 -0.04 1.64 1.67 2khqA1 LEU 103 HB3 0.04 -0.02 0.18 -0.04 1.64 1.81 2khqA1 LEU 103 HG 0.03 -0.06 -0.37 -0.04 1.64 1.20 2khqA1 LEU 103 HD13 0.03 -0.04 0.01 -0.04 0.93 0.89 2khqA1 LEU 103 HD23 0.04 0.06 -0.00 -0.04 0.89 0.95 2khqA1 GLU 104 H 0.06 0.25 -0.33 -0.55 8.60 8.03 2khqA1 GLU 104 HA 0.09 -0.01 0.46 -0.75 4.29 4.08 2khqA1 GLU 104 HB2 0.13 -0.06 0.00 -0.04 2.09 2.11 2khqA1 GLU 104 HB3 0.10 0.09 0.14 -0.04 1.99 2.28 2khqA1 GLU 104 HG2 0.16 -0.01 -0.05 -0.04 2.34 2.40 2khqA1 GLU 104 HG3 0.44 -0.00 -0.27 -0.04 2.34 2.47 2khqA1 HIS 105 H 0.07 0.16 0.28 -0.55 8.41 8.38 2khqA1 HIS 105 HA 0.03 0.07 0.45 -0.75 4.63 4.42 2khqA1 HIS 105 HB2 -0.03 0.10 0.12 -0.04 3.26 3.41 2khqA1 HIS 105 HB3 -0.08 -0.06 0.17 -0.04 3.20 3.19 2khqA1 HIS 105 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.93 2khqA1 HIS 105 HE1 0.05 -0.05 -0.05 -0.04 7.75 7.66 2khqA1 HIS 106 H -0.14 0.21 0.20 -0.55 8.41 8.15 2khqA1 HIS 106 HA 0.08 0.18 0.61 -0.75 4.63 4.75 2khqA1 HIS 106 HB2 -0.06 0.04 -0.05 -0.04 3.26 3.16 2khqA1 HIS 106 HB3 -0.10 -0.14 0.12 -0.04 3.20 3.04 2khqA1 HIS 106 HD2 0.01 0.12 -0.53 -0.04 6.97 6.52 2khqA1 HIS 106 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.69 2khqA1 HIS 107 H -0.05 0.19 0.05 -0.55 8.41 8.06 2khqA1 HIS 107 HA 0.15 0.22 1.04 -0.75 4.63 5.29 2khqA1 HIS 107 HB2 0.14 0.01 0.06 -0.04 3.26 3.43 2khqA1 HIS 107 HB3 0.10 0.04 -0.02 -0.04 3.20 3.27 2khqA1 HIS 107 HD2 0.08 0.02 0.11 -0.04 6.97 7.13 2khqA1 HIS 107 HE1 0.08 0.01 0.04 -0.04 7.75 7.83 2khqA1 HIS 108 H 0.14 0.26 -0.08 -0.55 8.41 8.19 2khqA1 HIS 108 HA -0.01 0.19 0.82 -0.75 4.63 4.87 2khqA1 HIS 108 HB2 -0.07 -0.01 -0.00 -0.04 3.26 3.15 2khqA1 HIS 108 HB3 -0.13 0.02 0.18 -0.04 3.20 3.22 2khqA1 HIS 108 HD2 -0.04 0.01 -0.02 -0.04 6.97 6.87 2khqA1 HIS 108 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 2khqA1 HIS 109 H 0.14 0.39 -0.19 -0.55 8.41 8.21 2khqA1 HIS 109 HA -0.12 0.19 0.86 -0.75 4.63 4.80 2khqA1 HIS 109 HB2 0.05 -0.00 -0.04 -0.04 3.26 3.23 2khqA1 HIS 109 HB3 -0.02 -0.01 -0.02 -0.04 3.20 3.10 2khqA1 HIS 109 HD2 0.09 -0.16 -0.24 -0.04 6.97 6.62 2khqA1 HIS 109 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2khqA1 HIS 110 H -0.25 0.25 0.03 -0.55 8.41 7.90 2khqA1 HIS 110 HA 0.01 0.17 0.36 -0.75 4.63 4.42 2khqA1 HIS 110 HB2 -0.03 0.01 0.05 -0.04 3.26 3.25 2khqA1 HIS 110 HB3 -0.06 0.13 -0.12 -0.04 3.20 3.11 2khqA1 HIS 110 HD2 -0.37 -0.00 -0.33 -0.04 6.97 6.22 2khqA1 HIS 110 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66