============================================================================= 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 2.267 3.736 3.245 -99.200 -91.000 TYR 7 0.840 -1.645 4.003 8.800 -99.200 -91.000 PHE 8 1.000 -0.565 -1.715 2.691 -99.200 -91.000 TYR 9 0.840 1.156 -7.348 8.464 -99.200 -91.000 TRP 11 1.040 -6.174 0.451 6.880 -99.200 -91.000 TRP6 11 1.020 -6.216 -0.591 4.762 -99.200 -91.000 TYR 12 0.840 -3.727 -7.803 5.700 -99.200 -91.000 HIS 19 0.900 -13.301 -8.121 8.519 -99.200 -91.000 HIS 27 0.900 -3.806 -10.505 -4.904 -99.200 -91.000 TYR 28 0.840 -4.713 -6.577 1.867 -99.200 -91.000 TYR 32 0.840 4.731 -5.242 5.615 -99.200 -91.000 HIS 34 0.900 7.343 -5.408 -4.807 -99.200 -91.000 HIS 38 0.900 10.542 0.962 -4.250 -99.200 -91.000 PHE 39 1.000 7.137 4.566 -0.161 -99.200 -91.000 HIS 41 0.900 13.255 1.623 10.291 -99.200 -91.000 TYR 52 0.840 0.987 5.936 -3.713 -99.200 -91.000 PHE 55 1.000 5.139 0.676 -4.311 -99.200 -91.000 TYR 59 0.840 3.224 -4.068 -7.498 -99.200 -91.000 HIS 63 0.900 4.679 -7.177 -9.475 -99.200 -91.000 TYR 65 0.840 -5.158 -1.599 -15.014 -99.200 -91.000 TYR 74 0.840 -4.912 -4.711 -1.556 -99.200 -91.000 PHE 79 1.000 -0.795 7.216 2.008 -99.200 -91.000 HIS 84 0.900 -12.477 8.958 5.667 -99.200 -91.000 TYR 87 0.840 -1.220 8.775 12.789 -99.200 -91.000 TYR 94 0.840 -3.480 16.146 -6.962 -99.200 -91.000 HIS 99 0.900 4.062 3.267 -16.727 -99.200 -91.000 HIS 105 0.900 -2.080 -11.364 -25.685 -99.200 -91.000 HIS 106 0.900 3.489 -6.051 -26.361 -99.200 -91.000 HIS 107 0.900 1.222 -5.132 -32.868 -99.200 -91.000 HIS 108 0.900 -1.680 -14.644 -34.157 -99.200 -91.000 HIS 109 0.900 -2.262 -11.251 -38.995 -99.200 -91.000 HIS 110 0.900 4.309 -9.283 -41.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khqA19 MET 1 HA -0.29 -0.05 0.27 -0.75 4.52 3.69 2khqA19 MET 1 HB2 -0.10 -0.15 0.02 -0.04 2.15 1.88 2khqA19 MET 1 HB3 -0.13 0.05 0.07 -0.04 2.03 1.98 2khqA19 MET 1 HG2 0.01 -0.02 -0.11 -0.04 2.63 2.47 2khqA19 MET 1 HG3 -0.02 -0.02 -0.03 -0.04 2.56 2.45 2khqA19 MET 1 HE3 -0.03 0.01 0.02 -0.04 2.10 2.05 2khqA19 ILE 2 H 0.02 0.11 0.18 -0.55 8.25 8.01 2khqA19 ILE 2 HA 0.10 0.23 0.85 -0.75 4.18 4.61 2khqA19 ILE 2 HB 0.23 0.13 -0.13 -0.04 1.89 2.08 2khqA19 ILE 2 HG12 0.16 0.00 0.06 -0.04 1.49 1.67 2khqA19 ILE 2 HG13 0.11 0.03 0.11 -0.04 1.21 1.43 2khqA19 ILE 2 HG23 0.35 0.00 -0.11 -0.04 0.93 1.13 2khqA19 ILE 2 HD13 0.17 0.01 -0.07 -0.04 0.88 0.94 2khqA19 THR 3 H 0.08 0.19 0.12 -0.55 8.28 8.13 2khqA19 THR 3 HA 0.09 0.17 0.45 -0.75 4.39 4.34 2khqA19 THR 3 HB 0.05 -0.13 0.01 -0.04 4.32 4.20 2khqA19 THR 3 HG23 -0.03 0.04 -0.20 -0.04 1.22 0.99 2khqA19 PHE 4 H 0.20 0.87 0.30 -0.55 8.34 9.16 2khqA19 PHE 4 HA 0.04 0.05 0.31 -0.75 4.62 4.27 2khqA19 PHE 4 HB2 -0.13 0.03 -0.05 -0.04 3.15 2.96 2khqA19 PHE 4 HB3 -0.10 0.08 0.04 -0.04 3.06 3.04 2khqA19 PHE 4 HD2 -0.34 0.01 -0.02 -0.04 7.28 6.88 2khqA19 PHE 4 HE2 -0.53 0.02 -0.04 -0.04 7.38 6.78 2khqA19 PHE 4 HZ -0.37 -0.00 -0.01 -0.04 7.32 6.90 2khqA19 ALA 5 H 0.14 0.20 -0.15 -0.55 8.40 8.04 2khqA19 ALA 5 HA -0.00 0.09 0.36 -0.75 4.34 4.04 2khqA19 ALA 5 HB3 0.11 0.04 0.05 -0.04 1.41 1.58 2khqA19 ASP 6 H 0.14 0.08 -0.21 -0.55 8.40 7.86 2khqA19 ASP 6 HA 0.16 0.08 0.39 -0.75 4.63 4.51 2khqA19 ASP 6 HB2 0.11 0.04 0.09 -0.04 2.71 2.91 2khqA19 ASP 6 HB3 0.09 0.05 0.02 -0.04 2.70 2.82 2khqA19 TYR 7 H 0.23 0.56 -0.20 -0.55 8.29 8.33 2khqA19 TYR 7 HA 0.08 0.04 0.38 -0.75 4.56 4.31 2khqA19 TYR 7 HB2 0.13 -0.00 -0.05 -0.04 3.06 3.10 2khqA19 TYR 7 HB3 0.10 0.02 0.10 -0.04 2.98 3.16 2khqA19 TYR 7 HD2 0.07 0.00 -0.10 -0.04 7.15 7.08 2khqA19 TYR 7 HE2 -0.13 0.06 -0.09 -0.04 6.85 6.64 2khqA19 PHE 8 H 0.10 0.69 -0.15 -0.55 8.34 8.43 2khqA19 PHE 8 HA -0.12 0.02 0.34 -0.75 4.62 4.10 2khqA19 PHE 8 HB2 -0.77 0.03 0.11 -0.04 3.15 2.47 2khqA19 PHE 8 HB3 -0.14 0.10 0.17 -0.04 3.06 3.15 2khqA19 PHE 8 HD2 0.02 0.01 -0.07 -0.04 7.28 7.20 2khqA19 PHE 8 HE2 0.19 -0.01 -0.20 -0.04 7.38 7.32 2khqA19 PHE 8 HZ 0.22 -0.01 -0.04 -0.04 7.32 7.46 2khqA19 TYR 9 H 0.20 0.46 -0.14 -0.55 8.29 8.26 2khqA19 TYR 9 HA -0.17 0.02 0.42 -0.75 4.56 4.08 2khqA19 TYR 9 HB2 -1.02 0.02 0.11 -0.04 3.06 2.13 2khqA19 TYR 9 HB3 -0.32 0.07 0.11 -0.04 2.98 2.79 2khqA19 TYR 9 HD2 -0.31 0.02 -0.10 -0.04 7.15 6.71 2khqA19 TYR 9 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 2khqA19 GLN 10 H 0.02 0.60 -0.15 -0.55 8.47 8.39 2khqA19 GLN 10 HA -0.15 0.01 0.41 -0.75 4.36 3.88 2khqA19 GLN 10 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 2khqA19 GLN 10 HB3 -0.07 0.05 0.15 -0.04 2.02 2.11 2khqA19 GLN 10 HG2 -0.10 0.01 -0.18 -0.04 2.40 2.08 2khqA19 GLN 10 HG3 -0.06 -0.03 0.01 -0.04 2.39 2.27 2khqA19 GLN 10 HE21 -0.04 0.02 -0.08 -0.04 6.97 6.83 2khqA19 GLN 10 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 2khqA19 TRP 11 H -0.14 0.75 -0.08 -0.55 7.97 7.95 2khqA19 TRP 11 HA -0.34 0.03 0.40 -0.75 4.62 3.96 2khqA19 TRP 11 HB2 -0.75 0.01 0.10 -0.04 3.23 2.55 2khqA19 TRP 11 HB3 -0.49 0.11 0.19 -0.04 3.23 3.00 2khqA19 TRP 11 HD1 -0.19 0.01 0.01 -0.04 7.22 7.01 2khqA19 TRP 11 HE1 -0.06 0.03 -0.04 -0.04 10.20 10.09 2khqA19 TRP 11 HE3 -0.54 0.15 -0.00 -0.04 7.59 7.16 2khqA19 TRP 11 HZ2 0.01 0.03 -0.16 -0.04 7.44 7.27 2khqA19 TRP 11 HZ3 -0.04 -0.07 -0.03 -0.04 7.13 6.96 2khqA19 TRP 11 HH2 0.15 -0.01 -0.01 -0.04 7.19 7.28 2khqA19 TYR 12 H -0.15 0.57 -0.21 -0.55 8.29 7.95 2khqA19 TYR 12 HA -1.08 -0.01 0.49 -0.75 4.56 3.20 2khqA19 TYR 12 HB2 -0.67 -0.03 0.12 -0.04 3.06 2.44 2khqA19 TYR 12 HB3 -0.67 0.17 0.26 -0.04 2.98 2.70 2khqA19 TYR 12 HD2 -1.33 0.03 0.03 -0.04 7.15 5.83 2khqA19 TYR 12 HE2 -0.62 0.01 -0.12 -0.04 6.85 6.08 2khqA19 GLU 13 H -0.65 0.70 -0.07 -0.55 8.60 8.04 2khqA19 GLU 13 HA -1.04 -0.05 0.32 -0.75 4.29 2.76 2khqA19 GLU 13 HB2 -0.84 0.02 0.12 -0.04 2.09 1.35 2khqA19 GLU 13 HB3 -0.41 0.08 0.10 -0.04 1.99 1.72 2khqA19 GLU 13 HG2 -0.29 0.02 0.07 -0.04 2.34 2.10 2khqA19 GLU 13 HG3 -0.43 -0.05 0.10 -0.04 2.34 1.92 2khqA19 VAL 14 H -0.53 0.27 -0.67 -0.55 8.24 6.76 2khqA19 VAL 14 HA -0.28 0.14 0.89 -0.75 4.13 4.13 2khqA19 VAL 14 HB -0.31 0.08 0.11 -0.04 2.12 1.95 2khqA19 VAL 14 HG13 -0.17 -0.02 -0.02 -0.04 0.97 0.72 2khqA19 VAL 14 HG23 -0.19 0.02 -0.06 -0.04 0.95 0.69 2khqA19 ASN 15 H -0.67 0.24 0.03 -0.55 8.53 7.58 2khqA19 ASN 15 HA -0.35 0.19 0.74 -0.75 4.76 4.59 2khqA19 ASN 15 HB2 -1.33 0.21 0.14 -0.04 2.88 1.86 2khqA19 ASN 15 HB3 -0.70 -0.07 -0.04 -0.04 2.79 1.94 2khqA19 ASN 15 HD21 -0.69 0.15 0.03 -0.04 7.03 6.47 2khqA19 ASN 15 HD22 -0.17 -0.03 -0.04 -0.04 7.74 7.45 2khqA19 LYS 16 H -0.67 0.60 0.33 -0.55 8.42 8.12 2khqA19 LYS 16 HA -0.17 0.20 0.88 -0.75 4.32 4.47 2khqA19 LYS 16 HB2 -0.47 0.04 0.07 -0.04 1.87 1.47 2khqA19 LYS 16 HB3 -0.16 -0.09 0.07 -0.04 1.79 1.57 2khqA19 LYS 16 HG2 -0.85 0.00 -0.05 -0.04 1.46 0.53 2khqA19 LYS 16 HG3 -0.25 -0.03 -0.02 -0.04 1.46 1.12 2khqA19 LYS 16 HD2 -0.02 -0.06 -0.05 -0.04 1.69 1.53 2khqA19 LYS 16 HD3 -0.28 0.21 -0.34 -0.04 1.68 1.23 2khqA19 LYS 16 HE2 -0.56 0.02 -0.12 -0.04 2.99 2.29 2khqA19 LYS 16 HE3 0.08 -0.03 -0.06 -0.04 2.99 2.93 2khqA19 LEU 17 H -0.65 0.26 0.07 -0.55 8.37 7.49 2khqA19 LEU 17 HA -0.60 -0.04 0.18 -0.75 4.35 3.13 2khqA19 LEU 17 HB2 -0.84 -0.06 0.14 -0.04 1.64 0.83 2khqA19 LEU 17 HB3 -0.43 0.15 0.07 -0.04 1.64 1.39 2khqA19 LEU 17 HG -0.28 -0.02 -0.16 -0.04 1.64 1.14 2khqA19 LEU 17 HD13 -0.45 -0.03 -0.01 -0.04 0.93 0.40 2khqA19 LEU 17 HD23 -0.28 0.01 0.03 -0.04 0.89 0.62 2khqA19 PRO 18 HA -0.23 0.11 0.47 -0.51 4.44 4.28 2khqA19 PRO 18 HB2 -0.45 0.02 0.09 -0.04 2.28 1.91 2khqA19 PRO 18 HB3 -0.25 -0.01 0.06 -0.04 2.02 1.77 2khqA19 PRO 18 HG2 -0.42 0.07 -0.09 -0.04 2.03 1.55 2khqA19 PRO 18 HG3 -0.27 0.04 -0.02 -0.04 2.03 1.74 2khqA19 PRO 18 HD2 -0.27 0.15 -0.41 -0.04 3.68 3.11 2khqA19 PRO 18 HD3 -0.33 0.08 -0.07 -0.04 3.65 3.29 2khqA19 HIS 19 H -0.15 0.36 -0.67 -0.55 8.41 7.41 2khqA19 HIS 19 HA -0.07 0.16 0.91 -0.75 4.63 4.88 2khqA19 HIS 19 HB2 -0.12 0.02 0.10 -0.04 3.26 3.22 2khqA19 HIS 19 HB3 -0.07 -0.07 -0.00 -0.04 3.20 3.02 2khqA19 HIS 19 HD2 -0.07 -0.04 -0.03 -0.04 6.97 6.78 2khqA19 HIS 19 HE1 -0.16 0.04 -0.10 -0.04 7.75 7.49 2khqA19 VAL 20 H 0.02 0.57 0.19 -0.55 8.24 8.48 2khqA19 VAL 20 HA 0.08 0.06 0.53 -0.75 4.13 4.04 2khqA19 VAL 20 HB 0.17 -0.16 0.14 -0.04 2.12 2.22 2khqA19 VAL 20 HG13 0.13 0.01 0.05 -0.04 0.97 1.12 2khqA19 VAL 20 HG23 0.11 0.11 -0.14 -0.04 0.95 0.99 2khqA19 SER 21 H 0.09 0.06 0.19 -0.55 8.46 8.25 2khqA19 SER 21 HA 0.04 0.24 0.55 -0.75 4.49 4.57 2khqA19 SER 21 HB2 0.07 -0.10 0.18 -0.04 3.95 4.05 2khqA19 SER 21 HB3 0.06 0.17 0.16 -0.04 3.93 4.27 2khqA19 GLU 22 H 0.05 0.23 0.20 -0.55 8.60 8.53 2khqA19 GLU 22 HA 0.08 0.17 0.49 -0.75 4.29 4.27 2khqA19 GLU 22 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 2khqA19 GLU 22 HB3 0.05 0.04 0.08 -0.04 1.99 2.11 2khqA19 GLU 22 HG2 0.02 0.09 0.04 -0.04 2.34 2.45 2khqA19 GLU 22 HG3 0.02 0.00 0.10 -0.04 2.34 2.42 2khqA19 SER 23 H 0.08 0.08 -0.14 -0.55 8.46 7.92 2khqA19 SER 23 HA 0.06 0.15 0.56 -0.75 4.49 4.51 2khqA19 SER 23 HB2 0.08 0.05 0.10 -0.04 3.95 4.13 2khqA19 SER 23 HB3 0.12 -0.03 0.04 -0.04 3.93 4.02 2khqA19 THR 24 H 0.17 0.07 -0.33 -0.55 8.28 7.63 2khqA19 THR 24 HA 0.45 0.06 0.42 -0.75 4.39 4.57 2khqA19 THR 24 HB 0.22 0.27 0.09 -0.04 4.32 4.86 2khqA19 THR 24 HG23 0.36 0.01 -0.04 -0.04 1.22 1.51 2khqA19 LYS 25 H 0.18 0.40 -0.22 -0.55 8.42 8.23 2khqA19 LYS 25 HA 0.21 0.03 0.36 -0.75 4.32 4.17 2khqA19 LYS 25 HB2 0.11 0.20 0.16 -0.04 1.87 2.30 2khqA19 LYS 25 HB3 0.15 -0.03 0.02 -0.04 1.79 1.89 2khqA19 LYS 25 HG2 0.19 -0.00 -0.04 -0.04 1.46 1.57 2khqA19 LYS 25 HG3 0.11 0.18 -0.08 -0.04 1.46 1.63 2khqA19 LYS 25 HD2 0.06 -0.11 0.03 -0.04 1.69 1.63 2khqA19 LYS 25 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.68 2khqA19 LYS 25 HE2 -0.05 0.10 0.02 -0.04 2.99 3.02 2khqA19 LYS 25 HE3 -0.00 0.07 -0.10 -0.04 2.99 2.92 2khqA19 ARG 26 H 0.10 0.38 -0.49 -0.55 8.46 7.91 2khqA19 ARG 26 HA 0.06 0.03 0.39 -0.75 4.34 4.06 2khqA19 ARG 26 HB2 0.01 0.07 0.16 -0.04 1.90 2.11 2khqA19 ARG 26 HB3 -0.13 0.13 0.09 -0.04 1.80 1.84 2khqA19 ARG 26 HG2 -0.02 0.00 0.03 -0.04 1.67 1.63 2khqA19 ARG 26 HG3 -0.04 -0.04 -0.02 -0.04 1.67 1.54 2khqA19 ARG 26 HD2 0.05 -0.06 0.10 -0.04 3.22 3.26 2khqA19 ARG 26 HD3 0.04 0.03 0.03 -0.04 3.22 3.28 2khqA19 HIS 27 H 0.12 0.34 -0.32 -0.55 8.41 8.01 2khqA19 HIS 27 HA 0.13 0.04 0.53 -0.75 4.63 4.57 2khqA19 HIS 27 HB2 0.09 0.22 0.15 -0.04 3.26 3.68 2khqA19 HIS 27 HB3 0.23 -0.04 0.01 -0.04 3.20 3.35 2khqA19 HIS 27 HD2 0.11 -0.03 0.03 -0.04 6.97 7.04 2khqA19 HIS 27 HE1 0.07 -0.04 -0.08 -0.04 7.75 7.67 2khqA19 TYR 28 H 0.11 0.42 -0.20 -0.55 8.29 8.07 2khqA19 TYR 28 HA -0.04 0.01 0.48 -0.75 4.56 4.26 2khqA19 TYR 28 HB2 -0.57 0.19 0.17 -0.04 3.06 2.81 2khqA19 TYR 28 HB3 -0.84 -0.04 -0.00 -0.04 2.98 2.07 2khqA19 TYR 28 HD2 -0.47 0.04 -0.10 -0.04 7.15 6.58 2khqA19 TYR 28 HE2 -0.18 -0.02 -0.07 -0.04 6.85 6.54 2khqA19 GLU 29 H 0.14 0.57 -0.15 -0.55 8.60 8.61 2khqA19 GLU 29 HA 0.27 0.01 0.46 -0.75 4.29 4.28 2khqA19 GLU 29 HB2 0.12 0.19 0.19 -0.04 2.09 2.55 2khqA19 GLU 29 HB3 0.14 -0.03 0.00 -0.04 1.99 2.06 2khqA19 GLU 29 HG2 0.18 -0.04 0.02 -0.04 2.34 2.46 2khqA19 GLU 29 HG3 0.13 0.20 0.00 -0.04 2.34 2.63 2khqA19 SER 30 H 0.17 0.51 -0.17 -0.55 8.46 8.42 2khqA19 SER 30 HA 0.21 0.03 0.37 -0.75 4.49 4.34 2khqA19 SER 30 HB2 0.17 0.04 0.13 -0.04 3.95 4.25 2khqA19 SER 30 HB3 0.24 0.09 0.16 -0.04 3.93 4.39 2khqA19 ALA 31 H 0.25 0.64 -0.16 -0.55 8.40 8.58 2khqA19 ALA 31 HA 0.17 0.01 0.40 -0.75 4.34 4.17 2khqA19 ALA 31 HB3 0.29 0.02 0.13 -0.04 1.41 1.80 2khqA19 TYR 32 H 0.43 0.82 -0.03 -0.55 8.29 8.97 2khqA19 TYR 32 HA 0.08 -0.04 0.33 -0.75 4.56 4.17 2khqA19 TYR 32 HB2 0.51 -0.03 0.10 -0.04 3.06 3.60 2khqA19 TYR 32 HB3 0.25 0.15 0.19 -0.04 2.98 3.53 2khqA19 TYR 32 HD2 0.15 0.01 0.03 -0.04 7.15 7.31 2khqA19 TYR 32 HE2 -0.05 -0.02 -0.15 -0.04 6.85 6.59 2khqA19 LYS 33 H 0.15 0.64 -0.22 -0.55 8.42 8.44 2khqA19 LYS 33 HA -0.30 0.00 0.33 -0.75 4.32 3.60 2khqA19 LYS 33 HB2 -0.09 -0.05 0.05 -0.04 1.87 1.74 2khqA19 LYS 33 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 2khqA19 LYS 33 HG2 0.09 0.18 0.20 -0.04 1.46 1.88 2khqA19 LYS 33 HG3 -0.25 -0.02 -0.15 -0.04 1.46 1.00 2khqA19 LYS 33 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.52 2khqA19 LYS 33 HD3 0.05 -0.02 -0.14 -0.04 1.68 1.53 2khqA19 LYS 33 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 2khqA19 LYS 33 HE3 0.12 -0.03 0.03 -0.04 2.99 3.08 2khqA19 HIS 34 H 0.22 0.51 -0.19 -0.55 8.41 8.40 2khqA19 HIS 34 HA 0.23 0.07 0.59 -0.75 4.63 4.77 2khqA19 HIS 34 HB2 0.38 0.16 0.18 -0.04 3.26 3.94 2khqA19 HIS 34 HB3 0.62 -0.05 0.01 -0.04 3.20 3.73 2khqA19 HIS 34 HD2 0.28 0.18 0.04 -0.04 6.97 7.42 2khqA19 HIS 34 HE1 0.14 0.00 -0.02 -0.04 7.75 7.83 2khqA19 ILE 35 H 0.17 0.61 -0.09 -0.55 8.25 8.39 2khqA19 ILE 35 HA -0.07 0.02 0.48 -0.75 4.18 3.86 2khqA19 ILE 35 HB -0.11 0.11 0.18 -0.04 1.89 2.03 2khqA19 ILE 35 HG12 -0.29 -0.06 -0.00 -0.04 1.49 1.09 2khqA19 ILE 35 HG13 -0.08 0.29 0.05 -0.04 1.21 1.44 2khqA19 ILE 35 HG23 -0.12 -0.03 -0.18 -0.04 0.93 0.56 2khqA19 ILE 35 HD13 -0.96 -0.03 -0.11 -0.04 0.88 -0.26 2khqA19 LYS 36 H -0.11 0.76 -0.04 -0.55 8.42 8.47 2khqA19 LYS 36 HA 0.06 -0.02 0.23 -0.75 4.32 3.83 2khqA19 LYS 36 HB2 -0.10 -0.07 0.01 -0.04 1.87 1.67 2khqA19 LYS 36 HB3 -0.34 -0.04 0.07 -0.04 1.79 1.44 2khqA19 LYS 36 HG2 -0.37 0.14 0.17 -0.04 1.46 1.36 2khqA19 LYS 36 HG3 -0.17 0.05 -0.18 -0.04 1.46 1.11 2khqA19 LYS 36 HD2 -1.47 -0.02 -0.12 -0.04 1.69 0.04 2khqA19 LYS 36 HD3 -0.38 -0.01 -0.05 -0.04 1.68 1.20 2khqA19 LYS 36 HE2 -0.10 0.02 -0.07 -0.04 2.99 2.81 2khqA19 LYS 36 HE3 -0.13 -0.08 -0.05 -0.04 2.99 2.69 2khqA19 ASP 37 H 0.01 0.26 -0.57 -0.55 8.40 7.55 2khqA19 ASP 37 HA -0.04 0.00 0.43 -0.75 4.63 4.28 2khqA19 ASP 37 HB2 -0.04 0.08 0.17 -0.04 2.71 2.88 2khqA19 ASP 37 HB3 0.15 0.12 0.23 -0.04 2.70 3.16 2khqA19 HIS 38 H 0.15 0.42 -0.21 -0.55 8.41 8.23 2khqA19 HIS 38 HA -0.10 0.11 0.62 -0.75 4.63 4.51 2khqA19 HIS 38 HB2 -0.50 0.05 0.19 -0.04 3.26 2.96 2khqA19 HIS 38 HB3 -0.62 -0.08 0.01 -0.04 3.20 2.47 2khqA19 HIS 38 HD2 0.35 0.26 0.09 -0.04 6.97 7.62 2khqA19 HIS 38 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.73 2khqA19 PHE 39 H 0.05 0.75 0.06 -0.55 8.34 8.65 2khqA19 PHE 39 HA 0.11 0.14 0.47 -0.75 4.62 4.58 2khqA19 PHE 39 HB2 0.14 0.05 0.12 -0.04 3.15 3.41 2khqA19 PHE 39 HB3 0.15 -0.11 0.13 -0.04 3.06 3.19 2khqA19 PHE 39 HD2 0.02 0.05 0.03 -0.04 7.28 7.34 2khqA19 PHE 39 HE2 -0.25 -0.04 -0.04 -0.04 7.38 7.01 2khqA19 PHE 39 HZ 0.04 -0.03 -0.23 -0.04 7.32 7.07 2khqA19 ARG 40 H 0.09 0.48 -0.58 -0.55 8.46 7.90 2khqA19 ARG 40 HA 0.15 -0.00 0.46 -0.75 4.34 4.20 2khqA19 ARG 40 HB2 0.05 0.10 0.10 -0.04 1.90 2.12 2khqA19 ARG 40 HB3 0.09 -0.06 0.04 -0.04 1.80 1.82 2khqA19 ARG 40 HG2 0.10 -0.13 0.03 -0.04 1.67 1.63 2khqA19 ARG 40 HG3 0.05 0.47 0.09 -0.04 1.67 2.24 2khqA19 ARG 40 HD2 0.01 -0.08 0.03 -0.04 3.22 3.14 2khqA19 ARG 40 HD3 0.01 -0.07 0.03 -0.04 3.22 3.14 2khqA19 HIS 41 H 0.18 0.13 0.30 -0.55 8.41 8.47 2khqA19 HIS 41 HA 0.09 -0.08 0.32 -0.75 4.63 4.21 2khqA19 HIS 41 HB2 0.05 0.23 -0.21 -0.04 3.26 3.30 2khqA19 HIS 41 HB3 0.06 -0.03 0.21 -0.04 3.20 3.40 2khqA19 HIS 41 HD2 0.04 -0.03 -0.06 -0.04 6.97 6.89 2khqA19 HIS 41 HE1 0.04 0.01 0.01 -0.04 7.75 7.76 2khqA19 LYS 42 H 0.21 0.44 -0.44 -0.55 8.42 8.08 2khqA19 LYS 42 HA 0.14 0.14 0.62 -0.75 4.32 4.46 2khqA19 LYS 42 HB2 0.27 0.07 -0.14 -0.04 1.87 2.04 2khqA19 LYS 42 HB3 0.31 -0.05 0.06 -0.04 1.79 2.06 2khqA19 LYS 42 HG2 0.22 -0.08 -0.15 -0.04 1.46 1.41 2khqA19 LYS 42 HG3 0.08 0.08 -0.25 -0.04 1.46 1.33 2khqA19 LYS 42 HD2 0.23 -0.00 -0.03 -0.04 1.69 1.84 2khqA19 LYS 42 HD3 0.12 0.22 -0.06 -0.04 1.68 1.92 2khqA19 LYS 42 HE2 0.09 -0.15 0.08 -0.04 2.99 2.97 2khqA19 LYS 42 HE3 0.13 0.07 -0.06 -0.04 2.99 3.09 2khqA19 LEU 43 H 0.07 0.21 0.14 -0.55 8.37 8.24 2khqA19 LEU 43 HA 0.05 0.11 0.44 -0.75 4.35 4.20 2khqA19 LEU 43 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 2khqA19 LEU 43 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 2khqA19 LEU 43 HG 0.04 0.07 0.02 -0.04 1.64 1.73 2khqA19 LEU 43 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 2khqA19 LEU 43 HD23 0.04 0.00 -0.30 -0.04 0.89 0.58 2khqA19 LEU 44 H -0.01 0.72 0.34 -0.55 8.37 8.87 2khqA19 LEU 44 HA -0.06 0.02 0.38 -0.75 4.35 3.94 2khqA19 LEU 44 HB2 -0.12 0.06 0.10 -0.04 1.64 1.64 2khqA19 LEU 44 HB3 -0.20 0.00 0.20 -0.04 1.64 1.60 2khqA19 LEU 44 HG -0.14 -0.02 -0.18 -0.04 1.64 1.26 2khqA19 LEU 44 HD13 -0.34 -0.01 0.02 -0.04 0.93 0.55 2khqA19 LEU 44 HD23 -0.49 0.05 -0.05 -0.04 0.89 0.35 2khqA19 LYS 45 H -0.12 0.13 -0.11 -0.55 8.42 7.77 2khqA19 LYS 45 HA -0.12 0.09 0.54 -0.75 4.32 4.08 2khqA19 LYS 45 HB2 -0.11 0.01 0.12 -0.04 1.87 1.86 2khqA19 LYS 45 HB3 -0.16 0.07 0.13 -0.04 1.79 1.78 2khqA19 LYS 45 HG2 -0.12 -0.05 0.03 -0.04 1.46 1.28 2khqA19 LYS 45 HG3 -0.08 0.02 -0.23 -0.04 1.46 1.14 2khqA19 LYS 45 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.52 2khqA19 LYS 45 HD3 -0.12 0.08 -0.00 -0.04 1.68 1.59 2khqA19 LYS 45 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.88 2khqA19 LYS 45 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.81 2khqA19 ASP 46 H -0.07 0.27 -0.67 -0.55 8.40 7.38 2khqA19 ASP 46 HA -0.05 0.19 0.57 -0.75 4.63 4.60 2khqA19 ASP 46 HB2 -0.01 -0.08 -0.00 -0.04 2.71 2.57 2khqA19 ASP 46 HB3 0.02 -0.01 0.03 -0.04 2.70 2.69 2khqA19 ILE 47 H -0.15 0.20 -0.46 -0.55 8.25 7.29 2khqA19 ILE 47 HA -0.10 0.01 0.51 -0.75 4.18 3.84 2khqA19 ILE 47 HB -0.36 0.01 0.08 -0.04 1.89 1.58 2khqA19 ILE 47 HG12 -0.31 0.17 0.08 -0.04 1.49 1.39 2khqA19 ILE 47 HG13 -0.91 -0.05 0.03 -0.04 1.21 0.24 2khqA19 ILE 47 HG23 -0.57 -0.01 -0.19 -0.04 0.93 0.12 2khqA19 ILE 47 HD13 -0.66 -0.03 -0.10 -0.04 0.88 0.05 2khqA19 LYS 48 H 0.10 0.18 0.21 -0.55 8.42 8.36 2khqA19 LYS 48 HA -0.02 0.15 0.58 -0.75 4.32 4.28 2khqA19 LYS 48 HB2 0.07 0.19 0.19 -0.04 1.87 2.28 2khqA19 LYS 48 HB3 0.11 -0.20 0.18 -0.04 1.79 1.83 2khqA19 LYS 48 HG2 0.04 0.08 0.06 -0.04 1.46 1.60 2khqA19 LYS 48 HG3 0.03 -0.22 0.07 -0.04 1.46 1.29 2khqA19 LYS 48 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 2khqA19 LYS 48 HD3 -0.01 0.02 0.07 -0.04 1.68 1.72 2khqA19 LYS 48 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 2khqA19 LYS 48 HE3 0.03 0.07 0.03 -0.04 2.99 3.08 2khqA19 ARG 49 H -0.03 0.26 0.23 -0.55 8.46 8.37 2khqA19 ARG 49 HA 0.02 0.12 0.35 -0.75 4.34 4.07 2khqA19 ARG 49 HB2 0.02 0.17 0.22 -0.04 1.90 2.27 2khqA19 ARG 49 HB3 -0.08 0.04 0.24 -0.04 1.80 1.97 2khqA19 ARG 49 HG2 -0.01 -0.18 0.15 -0.04 1.67 1.59 2khqA19 ARG 49 HG3 0.02 0.03 -0.09 -0.04 1.67 1.59 2khqA19 ARG 49 HD2 -0.06 0.03 0.03 -0.04 3.22 3.18 2khqA19 ARG 49 HD3 -0.07 0.03 0.06 -0.04 3.22 3.20 2khqA19 THR 50 H 0.04 0.09 -0.15 -0.55 8.28 7.71 2khqA19 THR 50 HA 0.05 0.15 0.55 -0.75 4.39 4.39 2khqA19 THR 50 HB 0.03 0.07 -0.03 -0.04 4.32 4.36 2khqA19 THR 50 HG23 0.02 0.03 0.03 -0.04 1.22 1.26 2khqA19 GLU 51 H 0.10 0.04 -0.26 -0.55 8.60 7.94 2khqA19 GLU 51 HA 0.09 0.09 0.44 -0.75 4.29 4.16 2khqA19 GLU 51 HB2 0.13 -0.02 0.12 -0.04 2.09 2.28 2khqA19 GLU 51 HB3 0.29 0.11 0.15 -0.04 1.99 2.49 2khqA19 GLU 51 HG2 0.14 0.03 -0.01 -0.04 2.34 2.46 2khqA19 GLU 51 HG3 0.04 0.00 -0.15 -0.04 2.34 2.19 2khqA19 TYR 52 H 0.27 0.58 -0.20 -0.55 8.29 8.39 2khqA19 TYR 52 HA 0.32 0.05 0.39 -0.75 4.56 4.57 2khqA19 TYR 52 HB2 -0.03 -0.01 -0.05 -0.04 3.06 2.93 2khqA19 TYR 52 HB3 -0.00 0.12 0.05 -0.04 2.98 3.11 2khqA19 TYR 52 HD2 0.01 0.06 -0.11 -0.04 7.15 7.07 2khqA19 TYR 52 HE2 0.07 -0.00 -0.08 -0.04 6.85 6.80 2khqA19 GLN 53 H 0.12 0.47 -0.22 -0.55 8.47 8.29 2khqA19 GLN 53 HA -0.16 0.03 0.51 -0.75 4.36 3.98 2khqA19 GLN 53 HB2 0.04 0.07 0.12 -0.04 2.15 2.33 2khqA19 GLN 53 HB3 0.02 0.05 0.20 -0.04 2.02 2.24 2khqA19 GLN 53 HG2 -0.04 -0.04 -0.10 -0.04 2.40 2.17 2khqA19 GLN 53 HG3 -0.02 -0.04 0.18 -0.04 2.39 2.46 2khqA19 GLN 53 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 2khqA19 GLN 53 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 2khqA19 LYS 54 H 0.03 0.69 -0.07 -0.55 8.42 8.52 2khqA19 LYS 54 HA -0.04 0.01 0.46 -0.75 4.32 4.00 2khqA19 LYS 54 HB2 0.04 0.18 0.23 -0.04 1.87 2.27 2khqA19 LYS 54 HB3 0.02 0.02 -0.04 -0.04 1.79 1.75 2khqA19 LYS 54 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 2khqA19 LYS 54 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 2khqA19 LYS 54 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 2khqA19 LYS 54 HD3 0.00 0.04 0.02 -0.04 1.68 1.71 2khqA19 LYS 54 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2khqA19 LYS 54 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2khqA19 PHE 55 H 0.10 0.57 -0.31 -0.55 8.34 8.14 2khqA19 PHE 55 HA -0.29 0.01 0.44 -0.75 4.62 4.03 2khqA19 PHE 55 HB2 -0.19 0.02 0.12 -0.04 3.15 3.06 2khqA19 PHE 55 HB3 -0.08 0.23 0.21 -0.04 3.06 3.39 2khqA19 PHE 55 HD2 -0.48 0.04 -0.05 -0.04 7.28 6.75 2khqA19 PHE 55 HE2 0.02 0.02 -0.19 -0.04 7.38 7.19 2khqA19 PHE 55 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 2khqA19 LEU 56 H -0.09 0.48 -0.18 -0.55 8.37 8.04 2khqA19 LEU 56 HA -0.31 -0.02 0.46 -0.75 4.35 3.72 2khqA19 LEU 56 HB2 -0.15 0.18 0.24 -0.04 1.64 1.87 2khqA19 LEU 56 HB3 -0.12 -0.07 0.07 -0.04 1.64 1.47 2khqA19 LEU 56 HG -0.41 0.17 0.07 -0.04 1.64 1.44 2khqA19 LEU 56 HD13 -0.29 -0.03 -0.12 -0.04 0.93 0.46 2khqA19 LEU 56 HD23 -0.17 -0.03 -0.04 -0.04 0.89 0.61 2khqA19 ASN 57 H -0.08 0.65 -0.04 -0.55 8.53 8.52 2khqA19 ASN 57 HA 0.09 -0.00 0.44 -0.75 4.76 4.54 2khqA19 ASN 57 HB2 -0.10 0.05 0.22 -0.04 2.88 3.01 2khqA19 ASN 57 HB3 -0.21 -0.03 -0.01 -0.04 2.79 2.50 2khqA19 ASN 57 HD21 -0.22 -0.03 -0.03 -0.04 7.03 6.70 2khqA19 ASN 57 HD22 -0.36 -0.01 -0.02 -0.04 7.74 7.31 2khqA19 GLU 58 H -0.07 0.64 -0.19 -0.55 8.60 8.43 2khqA19 GLU 58 HA 0.01 0.03 0.47 -0.75 4.29 4.05 2khqA19 GLU 58 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 2khqA19 GLU 58 HB3 -0.09 0.09 0.15 -0.04 1.99 2.09 2khqA19 GLU 58 HG2 0.11 -0.02 -0.02 -0.04 2.34 2.37 2khqA19 GLU 58 HG3 0.03 -0.02 -0.15 -0.04 2.34 2.15 2khqA19 TYR 59 H -0.16 0.58 -0.09 -0.55 8.29 8.07 2khqA19 TYR 59 HA -0.24 0.01 0.35 -0.75 4.56 3.92 2khqA19 TYR 59 HB2 -0.86 0.15 0.15 -0.04 3.06 2.46 2khqA19 TYR 59 HB3 -0.40 0.06 0.17 -0.04 2.98 2.77 2khqA19 TYR 59 HD2 -0.58 0.02 -0.12 -0.04 7.15 6.43 2khqA19 TYR 59 HE2 -0.42 -0.03 -0.22 -0.04 6.85 6.13 2khqA19 GLY 60 H 0.04 0.62 -0.21 -0.55 8.43 8.33 2khqA19 GLY 60 HA2 0.04 0.01 0.50 -0.51 4.01 4.06 2khqA19 GLY 60 HA3 0.04 0.29 0.43 -0.51 4.01 4.26 2khqA19 LEU 61 H 0.00 0.47 -0.65 -0.55 8.37 7.64 2khqA19 LEU 61 HA -0.01 -0.01 0.82 -0.75 4.35 4.40 2khqA19 LEU 61 HB2 0.01 0.23 0.15 -0.04 1.64 1.99 2khqA19 LEU 61 HB3 0.01 -0.08 0.14 -0.04 1.64 1.67 2khqA19 LEU 61 HG 0.13 0.49 0.15 -0.04 1.64 2.37 2khqA19 LEU 61 HD13 0.05 -0.05 0.00 -0.04 0.93 0.90 2khqA19 LEU 61 HD23 0.14 -0.05 -0.01 -0.04 0.89 0.92 2khqA19 THR 62 H -0.07 0.30 -0.13 -0.55 8.28 7.83 2khqA19 THR 62 HA -0.15 0.16 0.77 -0.75 4.39 4.42 2khqA19 THR 62 HB -0.34 -0.06 0.15 -0.04 4.32 4.03 2khqA19 THR 62 HG23 -0.07 -0.00 -0.12 -0.04 1.22 0.98 2khqA19 HIS 63 H -0.08 0.13 0.04 -0.55 8.41 7.95 2khqA19 HIS 63 HA -0.12 0.13 0.89 -0.75 4.63 4.79 2khqA19 HIS 63 HB2 -0.42 0.16 -0.00 -0.04 3.26 2.95 2khqA19 HIS 63 HB3 -0.14 -0.15 0.05 -0.04 3.20 2.91 2khqA19 HIS 63 HD2 -0.11 -0.09 0.03 -0.04 6.97 6.76 2khqA19 HIS 63 HE1 -0.40 -0.01 -0.04 -0.04 7.75 7.27 2khqA19 SER 64 H 0.08 0.11 0.16 -0.55 8.46 8.27 2khqA19 SER 64 HA 0.04 0.24 0.47 -0.75 4.49 4.49 2khqA19 SER 64 HB2 0.04 0.13 0.14 -0.04 3.95 4.23 2khqA19 SER 64 HB3 0.08 -0.11 0.12 -0.04 3.93 3.97 2khqA19 TYR 65 H 0.14 0.27 0.22 -0.55 8.29 8.36 2khqA19 TYR 65 HA -0.01 0.13 0.38 -0.75 4.56 4.32 2khqA19 TYR 65 HB2 -0.04 0.14 0.16 -0.04 3.06 3.27 2khqA19 TYR 65 HB3 -0.03 -0.03 0.14 -0.04 2.98 3.03 2khqA19 TYR 65 HD2 -0.03 0.00 -0.08 -0.04 7.15 6.99 2khqA19 TYR 65 HE2 -0.03 0.06 -0.00 -0.04 6.85 6.84 2khqA19 GLU 66 H 0.11 0.10 -0.14 -0.55 8.60 8.13 2khqA19 GLU 66 HA -0.06 0.13 0.38 -0.75 4.29 3.98 2khqA19 GLU 66 HB2 0.07 0.03 0.10 -0.04 2.09 2.25 2khqA19 GLU 66 HB3 0.04 -0.00 0.01 -0.04 1.99 2.00 2khqA19 GLU 66 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 2khqA19 GLU 66 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 2khqA19 THR 67 H 0.04 0.09 -0.44 -0.55 8.28 7.42 2khqA19 THR 67 HA 0.04 0.08 0.41 -0.75 4.39 4.17 2khqA19 THR 67 HB 0.17 0.16 0.06 -0.04 4.32 4.67 2khqA19 THR 67 HG23 0.29 0.01 -0.04 -0.04 1.22 1.45 2khqA19 ILE 68 H 0.01 0.51 -0.14 -0.55 8.25 8.09 2khqA19 ILE 68 HA -0.08 0.06 0.38 -0.75 4.18 3.78 2khqA19 ILE 68 HB 0.16 0.07 -0.08 -0.04 1.89 1.99 2khqA19 ILE 68 HG12 -0.14 -0.05 -0.16 -0.04 1.49 1.10 2khqA19 ILE 68 HG13 -0.10 -0.01 0.03 -0.04 1.21 1.09 2khqA19 ILE 68 HG23 -0.16 0.01 -0.04 -0.04 0.93 0.71 2khqA19 ILE 68 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 2khqA19 ARG 69 H -0.31 0.57 -0.21 -0.55 8.46 7.95 2khqA19 ARG 69 HA -0.27 0.04 0.47 -0.75 4.34 3.83 2khqA19 ARG 69 HB2 -0.70 0.03 0.09 -0.04 1.90 1.28 2khqA19 ARG 69 HB3 -0.31 0.05 0.13 -0.04 1.80 1.64 2khqA19 ARG 69 HG2 -0.17 -0.01 -0.28 -0.04 1.67 1.17 2khqA19 ARG 69 HG3 -0.17 -0.01 0.01 -0.04 1.67 1.46 2khqA19 ARG 69 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.11 2khqA19 ARG 69 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.05 2khqA19 LYS 70 H -0.23 0.47 -0.24 -0.55 8.42 7.86 2khqA19 LYS 70 HA -0.40 0.03 0.41 -0.75 4.32 3.60 2khqA19 LYS 70 HB2 -0.27 0.19 0.19 -0.04 1.87 1.95 2khqA19 LYS 70 HB3 -0.28 0.06 0.14 -0.04 1.79 1.67 2khqA19 LYS 70 HG2 -0.60 -0.02 -0.07 -0.04 1.46 0.73 2khqA19 LYS 70 HG3 -0.36 -0.01 0.05 -0.04 1.46 1.09 2khqA19 LYS 70 HD2 -1.04 -0.01 -0.00 -0.04 1.69 0.59 2khqA19 LYS 70 HD3 -0.43 -0.04 -0.00 -0.04 1.68 1.17 2khqA19 LYS 70 HE2 -0.20 -0.00 -0.00 -0.04 2.99 2.75 2khqA19 LYS 70 HE3 -0.25 0.10 -0.03 -0.04 2.99 2.76 2khqA19 LEU 71 H -0.24 0.64 -0.14 -0.55 8.37 8.08 2khqA19 LEU 71 HA -0.04 -0.01 0.43 -0.75 4.35 3.98 2khqA19 LEU 71 HB2 -0.31 0.02 0.09 -0.04 1.64 1.39 2khqA19 LEU 71 HB3 -0.32 0.12 0.20 -0.04 1.64 1.61 2khqA19 LEU 71 HG -0.08 -0.01 -0.36 -0.04 1.64 1.15 2khqA19 LEU 71 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2khqA19 LEU 71 HD23 -1.06 0.01 -0.05 -0.04 0.89 -0.25 2khqA19 ASN 72 H -0.17 0.74 -0.12 -0.55 8.53 8.43 2khqA19 ASN 72 HA 0.07 -0.04 0.35 -0.75 4.76 4.38 2khqA19 ASN 72 HB2 -0.08 0.00 0.06 -0.04 2.88 2.83 2khqA19 ASN 72 HB3 -0.11 0.14 0.18 -0.04 2.79 2.96 2khqA19 ASN 72 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.89 2khqA19 ASN 72 HD22 0.06 0.07 -0.05 -0.04 7.74 7.78 2khqA19 SER 73 H -0.18 0.59 -0.32 -0.55 8.46 8.01 2khqA19 SER 73 HA 0.01 0.00 0.33 -0.75 4.49 4.08 2khqA19 SER 73 HB2 -0.32 0.16 0.16 -0.04 3.95 3.90 2khqA19 SER 73 HB3 -0.04 -0.06 0.04 -0.04 3.93 3.84 2khqA19 TYR 74 H -0.20 0.49 -0.22 -0.55 8.29 7.81 2khqA19 TYR 74 HA 0.34 0.03 0.40 -0.75 4.56 4.58 2khqA19 TYR 74 HB2 0.31 0.13 0.20 -0.04 3.06 3.66 2khqA19 TYR 74 HB3 0.58 -0.07 0.02 -0.04 2.98 3.47 2khqA19 TYR 74 HD2 0.09 -0.04 -0.03 -0.04 7.15 7.13 2khqA19 TYR 74 HE2 -0.15 -0.05 -0.15 -0.04 6.85 6.46 2khqA19 ILE 75 H 0.31 0.57 -0.03 -0.55 8.25 8.56 2khqA19 ILE 75 HA 0.29 -0.00 0.34 -0.75 4.18 4.05 2khqA19 ILE 75 HB 0.36 0.10 0.08 -0.04 1.89 2.38 2khqA19 ILE 75 HG12 -0.08 -0.06 -0.01 -0.04 1.49 1.30 2khqA19 ILE 75 HG13 0.21 0.25 0.07 -0.04 1.21 1.69 2khqA19 ILE 75 HG23 0.36 -0.02 -0.06 -0.04 0.93 1.18 2khqA19 ILE 75 HD13 0.32 -0.01 -0.08 -0.04 0.88 1.07 2khqA19 ARG 76 H 0.17 0.71 -0.13 -0.55 8.46 8.66 2khqA19 ARG 76 HA 0.14 -0.04 0.45 -0.75 4.34 4.14 2khqA19 ARG 76 HB2 0.11 -0.00 0.09 -0.04 1.90 2.05 2khqA19 ARG 76 HB3 0.09 0.14 0.15 -0.04 1.80 2.13 2khqA19 ARG 76 HG2 0.05 0.02 -0.24 -0.04 1.67 1.46 2khqA19 ARG 76 HG3 0.05 -0.06 0.01 -0.04 1.67 1.63 2khqA19 ARG 76 HD2 0.04 0.00 -0.04 -0.04 3.22 3.19 2khqA19 ARG 76 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 2khqA19 ASN 77 H 0.09 0.54 -0.23 -0.55 8.53 8.38 2khqA19 ASN 77 HA 0.03 0.02 0.44 -0.75 4.76 4.49 2khqA19 ASN 77 HB2 0.30 0.17 0.22 -0.04 2.88 3.54 2khqA19 ASN 77 HB3 0.50 -0.05 0.01 -0.04 2.79 3.20 2khqA19 ASN 77 HD21 0.17 -0.07 -0.01 -0.04 7.03 7.09 2khqA19 ASN 77 HD22 0.34 -0.02 -0.04 -0.04 7.74 7.98 2khqA19 ALA 78 H -0.43 0.49 -0.20 -0.55 8.40 7.71 2khqA19 ALA 78 HA -2.01 0.05 0.45 -0.75 4.34 2.08 2khqA19 ALA 78 HB3 -0.63 0.02 0.09 -0.04 1.41 0.85 2khqA19 PHE 79 H -0.11 0.70 -0.00 -0.55 8.34 8.38 2khqA19 PHE 79 HA -0.07 0.01 0.52 -0.75 4.62 4.32 2khqA19 PHE 79 HB2 -0.14 0.16 0.17 -0.04 3.15 3.30 2khqA19 PHE 79 HB3 -0.14 -0.05 0.00 -0.04 3.06 2.83 2khqA19 PHE 79 HD2 -0.26 0.05 -0.01 -0.04 7.28 7.01 2khqA19 PHE 79 HE2 -0.72 0.06 0.00 -0.04 7.38 6.68 2khqA19 PHE 79 HZ -1.30 -0.01 0.01 -0.04 7.32 5.98 2khqA19 ASP 80 H -0.00 0.57 -0.20 -0.55 8.40 8.22 2khqA19 ASP 80 HA -0.00 0.01 0.37 -0.75 4.63 4.25 2khqA19 ASP 80 HB2 -0.02 0.12 0.13 -0.04 2.71 2.90 2khqA19 ASP 80 HB3 -0.09 0.10 0.13 -0.04 2.70 2.79 2khqA19 ASP 81 H -0.11 0.46 -0.33 -0.55 8.40 7.87 2khqA19 ASP 81 HA -0.03 0.06 0.50 -0.75 4.63 4.41 2khqA19 ASP 81 HB2 0.19 0.08 0.13 -0.04 2.71 3.07 2khqA19 ASP 81 HB3 -0.01 0.10 0.13 -0.04 2.70 2.89 2khqA19 ALA 82 H 0.06 0.39 -0.22 -0.55 8.40 8.09 2khqA19 ALA 82 HA 0.21 0.04 0.37 -0.75 4.34 4.20 2khqA19 ALA 82 HB3 0.06 0.03 0.07 -0.04 1.41 1.52 2khqA19 ILE 83 H 0.10 0.71 -0.10 -0.55 8.25 8.41 2khqA19 ILE 83 HA 0.08 0.05 0.51 -0.75 4.18 4.06 2khqA19 ILE 83 HB 0.06 0.01 0.07 -0.04 1.89 1.99 2khqA19 ILE 83 HG12 0.09 0.01 -0.11 -0.04 1.49 1.43 2khqA19 ILE 83 HG13 0.04 0.07 -0.02 -0.04 1.21 1.25 2khqA19 ILE 83 HG23 0.15 0.03 0.03 -0.04 0.93 1.10 2khqA19 ILE 83 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.79 2khqA19 HIS 84 H 0.22 0.45 -0.25 -0.55 8.41 8.27 2khqA19 HIS 84 HA 0.05 0.02 0.49 -0.75 4.63 4.44 2khqA19 HIS 84 HB2 0.08 0.10 0.24 -0.04 3.26 3.63 2khqA19 HIS 84 HB3 0.06 -0.05 0.03 -0.04 3.20 3.19 2khqA19 HIS 84 HD2 0.05 -0.07 -0.02 -0.04 6.97 6.88 2khqA19 HIS 84 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.69 2khqA19 GLU 85 H 0.17 0.26 -0.48 -0.55 8.60 8.02 2khqA19 GLU 85 HA 0.10 0.07 0.52 -0.75 4.29 4.23 2khqA19 GLU 85 HB2 0.12 0.05 0.10 -0.04 2.09 2.32 2khqA19 GLU 85 HB3 0.17 0.03 0.17 -0.04 1.99 2.32 2khqA19 GLU 85 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.22 2khqA19 GLU 85 HG3 0.10 0.02 -0.07 -0.04 2.34 2.34 2khqA19 GLY 86 H 0.12 0.17 -0.39 -0.55 8.43 7.78 2khqA19 GLY 86 HA2 0.06 0.07 0.37 -0.51 4.01 3.99 2khqA19 GLY 86 HA3 0.07 0.10 0.72 -0.51 4.01 4.38 2khqA19 TYR 87 H 0.17 0.61 0.15 -0.55 8.29 8.67 2khqA19 TYR 87 HA -0.00 0.17 0.53 -0.75 4.56 4.51 2khqA19 TYR 87 HB2 0.03 0.04 -0.04 -0.04 3.06 3.05 2khqA19 TYR 87 HB3 -0.01 -0.03 0.08 -0.04 2.98 2.99 2khqA19 TYR 87 HD2 -0.10 0.02 -0.00 -0.04 7.15 7.02 2khqA19 TYR 87 HE2 -0.06 -0.02 0.01 -0.04 6.85 6.74 2khqA19 VAL 88 H 0.02 0.24 -0.17 -0.55 8.24 7.78 2khqA19 VAL 88 HA -0.15 0.09 0.51 -0.75 4.13 3.82 2khqA19 VAL 88 HB -0.11 0.03 -0.34 -0.04 2.12 1.67 2khqA19 VAL 88 HG13 0.05 0.06 -0.24 -0.04 0.97 0.80 2khqA19 VAL 88 HG23 -0.09 -0.09 -0.00 -0.04 0.95 0.73 2khqA19 ILE 89 H -0.10 0.05 0.09 -0.55 8.25 7.75 2khqA19 ILE 89 HA -0.06 0.19 0.50 -0.75 4.18 4.06 2khqA19 ILE 89 HB -0.09 -0.11 0.15 -0.04 1.89 1.80 2khqA19 ILE 89 HG12 -0.14 -0.02 0.08 -0.04 1.49 1.38 2khqA19 ILE 89 HG13 -0.16 -0.17 -0.26 -0.04 1.21 0.57 2khqA19 ILE 89 HG23 -0.08 0.03 0.04 -0.04 0.93 0.87 2khqA19 ILE 89 HD13 -0.15 0.04 -0.05 -0.04 0.88 0.67 2khqA19 LYS 90 H -0.07 0.15 0.07 -0.55 8.42 8.01 2khqA19 LYS 90 HA -0.02 0.19 0.46 -0.75 4.32 4.19 2khqA19 LYS 90 HB2 -0.01 0.03 0.21 -0.04 1.87 2.07 2khqA19 LYS 90 HB3 -0.02 0.03 0.09 -0.04 1.79 1.86 2khqA19 LYS 90 HG2 -0.06 -0.08 0.11 -0.04 1.46 1.39 2khqA19 LYS 90 HG3 -0.07 0.05 0.02 -0.04 1.46 1.43 2khqA19 LYS 90 HD2 -0.03 0.02 0.05 -0.04 1.69 1.68 2khqA19 LYS 90 HD3 -0.03 0.02 0.04 -0.04 1.68 1.67 2khqA19 LYS 90 HE2 -0.05 0.01 0.02 -0.04 2.99 2.92 2khqA19 LYS 90 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 2khqA19 ASN 91 H -0.13 0.23 -1.05 -0.55 8.53 7.03 2khqA19 ASN 91 HA -0.47 0.05 0.29 -0.75 4.76 3.88 2khqA19 ASN 91 HB2 -0.10 0.28 -0.08 -0.04 2.88 2.94 2khqA19 ASN 91 HB3 -0.29 -0.19 -0.03 -0.04 2.79 2.24 2khqA19 ASN 91 HD21 -0.01 0.04 -0.15 -0.04 7.03 6.87 2khqA19 ASN 91 HD22 0.04 0.02 -0.23 -0.04 7.74 7.53 2khqA19 PRO 92 HA -0.21 0.13 0.63 -0.51 4.44 4.48 2khqA19 PRO 92 HB2 -0.49 -0.01 -0.11 -0.04 2.28 1.63 2khqA19 PRO 92 HB3 -0.27 0.03 0.06 -0.04 2.02 1.79 2khqA19 PRO 92 HG2 -0.94 0.04 -0.00 -0.04 2.03 1.09 2khqA19 PRO 92 HG3 -0.48 0.13 0.03 -0.04 2.03 1.67 2khqA19 PRO 92 HD2 -1.95 0.11 0.14 -0.04 3.68 1.94 2khqA19 PRO 92 HD3 -0.89 0.11 0.14 -0.04 3.65 2.96 2khqA19 THR 93 H -0.49 0.10 -0.35 -0.55 8.28 6.99 2khqA19 THR 93 HA 0.11 0.08 0.36 -0.75 4.39 4.17 2khqA19 THR 93 HB -0.08 0.09 0.05 -0.04 4.32 4.34 2khqA19 THR 93 HG23 0.20 0.01 0.04 -0.04 1.22 1.43 2khqA19 TYR 94 H 0.08 0.28 -1.13 -0.55 8.29 6.96 2khqA19 TYR 94 HA -0.03 0.15 0.36 -0.75 4.56 4.28 2khqA19 TYR 94 HB2 -0.07 0.15 0.03 -0.04 3.06 3.13 2khqA19 TYR 94 HB3 -0.04 -0.11 0.10 -0.04 2.98 2.88 2khqA19 TYR 94 HD2 -0.02 0.00 -0.05 -0.04 7.15 7.04 2khqA19 TYR 94 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 2khqA19 LYS 95 H 0.19 0.13 -0.04 -0.55 8.42 8.14 2khqA19 LYS 95 HA -0.11 0.27 0.74 -0.75 4.32 4.48 2khqA19 LYS 95 HB2 0.04 0.01 0.14 -0.04 1.87 2.02 2khqA19 LYS 95 HB3 0.14 0.03 -0.02 -0.04 1.79 1.89 2khqA19 LYS 95 HG2 0.18 -0.04 0.04 -0.04 1.46 1.59 2khqA19 LYS 95 HG3 0.08 -0.01 0.03 -0.04 1.46 1.52 2khqA19 LYS 95 HD2 0.22 0.02 -0.01 -0.04 1.69 1.87 2khqA19 LYS 95 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.66 2khqA19 LYS 95 HE2 0.07 0.03 0.02 -0.04 2.99 3.07 2khqA19 LYS 95 HE3 0.07 0.01 -0.00 -0.04 2.99 3.03 2khqA19 ALA 96 H 0.03 0.30 -0.74 -0.55 8.40 7.45 2khqA19 ALA 96 HA -0.00 0.04 0.48 -0.75 4.34 4.10 2khqA19 ALA 96 HB3 0.16 0.01 -0.02 -0.04 1.41 1.52 2khqA19 GLU 97 H -0.02 0.23 0.24 -0.55 8.60 8.51 2khqA19 GLU 97 HA 0.00 0.17 0.76 -0.75 4.29 4.47 2khqA19 GLU 97 HB2 0.02 -0.01 -0.00 -0.04 2.09 2.06 2khqA19 GLU 97 HB3 0.03 0.01 -0.05 -0.04 1.99 1.94 2khqA19 GLU 97 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.13 2khqA19 GLU 97 HG3 -0.00 0.16 -0.17 -0.04 2.34 2.28 2khqA19 LEU 98 H 0.04 0.17 0.07 -0.55 8.37 8.10 2khqA19 LEU 98 HA -0.02 0.11 0.58 -0.75 4.35 4.27 2khqA19 LEU 98 HB2 0.14 0.00 0.17 -0.04 1.64 1.92 2khqA19 LEU 98 HB3 -0.09 -0.02 -0.03 -0.04 1.64 1.46 2khqA19 LEU 98 HG -0.04 0.04 -0.04 -0.04 1.64 1.56 2khqA19 LEU 98 HD13 -0.27 0.00 -0.00 -0.04 0.93 0.62 2khqA19 LEU 98 HD23 -0.14 -0.00 -0.25 -0.04 0.89 0.46 2khqA19 HIS 99 H 0.09 0.27 -0.01 -0.55 8.41 8.21 2khqA19 HIS 99 HA 0.03 0.13 0.75 -0.75 4.63 4.79 2khqA19 HIS 99 HB2 -0.01 -0.01 -0.08 -0.04 3.26 3.13 2khqA19 HIS 99 HB3 -0.02 0.01 0.17 -0.04 3.20 3.31 2khqA19 HIS 99 HD2 -0.01 0.33 0.04 -0.04 6.97 7.28 2khqA19 HIS 99 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.63 2khqA19 ALA 100 H -0.06 0.27 0.04 -0.55 8.40 8.10 2khqA19 ALA 100 HA -0.05 0.40 1.08 -0.75 4.34 5.01 2khqA19 ALA 100 HB3 0.12 -0.02 0.04 -0.04 1.41 1.51 2khqA19 SER 101 H -0.13 0.60 0.16 -0.55 8.46 8.54 2khqA19 SER 101 HA -0.13 0.16 0.78 -0.75 4.49 4.55 2khqA19 SER 101 HB2 -0.07 0.07 0.07 -0.04 3.95 3.98 2khqA19 SER 101 HB3 -0.05 -0.02 0.16 -0.04 3.93 3.98 2khqA19 VAL 102 H -0.05 0.13 -0.20 -0.55 8.24 7.57 2khqA19 VAL 102 HA -0.03 0.15 0.49 -0.75 4.13 3.99 2khqA19 VAL 102 HB -0.03 -0.06 -0.03 -0.04 2.12 1.96 2khqA19 VAL 102 HG13 -0.04 -0.02 -0.30 -0.04 0.97 0.57 2khqA19 VAL 102 HG23 -0.05 0.10 -0.34 -0.04 0.95 0.62 2khqA19 LEU 103 H -0.01 0.42 0.18 -0.55 8.37 8.42 2khqA19 LEU 103 HA -0.15 0.04 0.72 -0.75 4.35 4.20 2khqA19 LEU 103 HB2 -0.56 0.04 -0.01 -0.04 1.64 1.06 2khqA19 LEU 103 HB3 -0.55 0.10 -0.06 -0.04 1.64 1.09 2khqA19 LEU 103 HG -0.22 0.03 -0.10 -0.04 1.64 1.31 2khqA19 LEU 103 HD13 -0.16 -0.03 -0.47 -0.04 0.93 0.22 2khqA19 LEU 103 HD23 -0.36 -0.00 -0.01 -0.04 0.89 0.48 2khqA19 GLU 104 H -0.09 0.10 0.07 -0.55 8.60 8.13 2khqA19 GLU 104 HA 0.07 0.15 0.56 -0.75 4.29 4.31 2khqA19 GLU 104 HB2 0.04 0.00 0.06 -0.04 2.09 2.15 2khqA19 GLU 104 HB3 0.11 -0.06 0.14 -0.04 1.99 2.14 2khqA19 GLU 104 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 2khqA19 GLU 104 HG3 0.11 0.01 -0.19 -0.04 2.34 2.23 2khqA19 HIS 105 H -0.16 0.03 0.05 -0.55 8.41 7.79 2khqA19 HIS 105 HA 0.11 0.21 0.91 -0.75 4.63 5.11 2khqA19 HIS 105 HB2 0.03 0.03 -0.08 -0.04 3.26 3.21 2khqA19 HIS 105 HB3 0.03 0.01 -0.04 -0.04 3.20 3.16 2khqA19 HIS 105 HD2 -0.02 -0.05 0.05 -0.04 6.97 6.91 2khqA19 HIS 105 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.65 2khqA19 HIS 106 H 0.23 0.14 0.08 -0.55 8.41 8.32 2khqA19 HIS 106 HA -0.18 0.20 0.90 -0.75 4.63 4.79 2khqA19 HIS 106 HB2 -0.01 -0.06 0.14 -0.04 3.26 3.30 2khqA19 HIS 106 HB3 -0.18 0.01 -0.01 -0.04 3.20 2.98 2khqA19 HIS 106 HD2 -0.04 0.03 -0.62 -0.04 6.97 6.30 2khqA19 HIS 106 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.66 2khqA19 HIS 107 H 0.19 0.16 0.18 -0.55 8.41 8.39 2khqA19 HIS 107 HA 0.08 0.19 0.97 -0.75 4.63 5.12 2khqA19 HIS 107 HB2 0.06 -0.00 0.05 -0.04 3.26 3.33 2khqA19 HIS 107 HB3 0.04 0.06 -0.01 -0.04 3.20 3.24 2khqA19 HIS 107 HD2 0.00 -0.02 0.07 -0.04 6.97 6.98 2khqA19 HIS 107 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 2khqA19 HIS 108 H 0.21 0.13 0.16 -0.55 8.41 8.37 2khqA19 HIS 108 HA 0.10 0.18 0.80 -0.75 4.63 4.96 2khqA19 HIS 108 HB2 0.07 0.01 0.02 -0.04 3.26 3.33 2khqA19 HIS 108 HB3 0.08 -0.03 0.12 -0.04 3.20 3.32 2khqA19 HIS 108 HD2 0.27 -0.01 -0.06 -0.04 6.97 7.12 2khqA19 HIS 108 HE1 0.03 0.00 0.00 -0.04 7.75 7.74 2khqA19 HIS 109 H -0.06 0.11 0.16 -0.55 8.41 8.07 2khqA19 HIS 109 HA -0.02 0.21 0.54 -0.75 4.63 4.60 2khqA19 HIS 109 HB2 -0.19 -0.10 0.16 -0.04 3.26 3.09 2khqA19 HIS 109 HB3 -0.26 0.13 -0.18 -0.04 3.20 2.85 2khqA19 HIS 109 HD2 0.19 0.00 -0.10 -0.04 6.97 7.01 2khqA19 HIS 109 HE1 0.01 0.03 -0.06 -0.04 7.75 7.68 2khqA19 HIS 110 H -0.10 0.19 0.05 -0.55 8.41 8.00 2khqA19 HIS 110 HA -0.04 0.22 0.59 -0.75 4.63 4.65 2khqA19 HIS 110 HB2 -0.02 0.03 0.06 -0.04 3.26 3.30 2khqA19 HIS 110 HB3 -0.05 0.07 -0.11 -0.04 3.20 3.07 2khqA19 HIS 110 HD2 0.00 -0.00 -0.12 -0.04 6.97 6.81 2khqA19 HIS 110 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72