============================================================================= 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 2.231 3.613 2.590 -99.200 -91.000 TYR 7 0.840 -1.604 3.774 8.628 -99.200 -91.000 PHE 8 1.000 -0.891 -1.814 2.534 -99.200 -91.000 TYR 9 0.840 1.113 -7.523 8.282 -99.200 -91.000 TRP 11 1.040 -6.084 0.114 6.891 -99.200 -91.000 TRP6 11 1.020 -5.942 -0.918 4.775 -99.200 -91.000 TYR 12 0.840 -4.017 -7.958 5.822 -99.200 -91.000 HIS 19 0.900 -13.549 -8.031 7.764 -99.200 -91.000 HIS 27 0.900 -4.742 -10.279 -4.644 -99.200 -91.000 TYR 28 0.840 -4.973 -6.181 1.847 -99.200 -91.000 TYR 32 0.840 4.604 -5.284 5.558 -99.200 -91.000 HIS 34 0.900 6.914 -5.776 -5.057 -99.200 -91.000 HIS 38 0.900 10.170 0.606 -4.427 -99.200 -91.000 PHE 39 1.000 6.959 4.398 -0.349 -99.200 -91.000 HIS 41 0.900 13.894 2.614 9.697 -99.200 -91.000 TYR 52 0.840 1.115 5.794 -4.463 -99.200 -91.000 PHE 55 1.000 4.770 0.678 -3.883 -99.200 -91.000 TYR 59 0.840 2.718 -4.102 -7.356 -99.200 -91.000 HIS 63 0.900 3.351 -7.548 -9.230 -99.200 -91.000 TYR 65 0.840 -4.841 0.146 -15.082 -99.200 -91.000 TYR 74 0.840 -5.391 -4.486 -2.011 -99.200 -91.000 PHE 79 1.000 -1.223 7.358 1.958 -99.200 -91.000 HIS 84 0.900 -13.508 9.342 8.737 -99.200 -91.000 TYR 87 0.840 -1.125 8.679 11.622 -99.200 -91.000 TYR 94 0.840 -2.131 15.571 -8.026 -99.200 -91.000 HIS 99 0.900 2.548 6.681 -15.897 -99.200 -91.000 HIS 105 0.900 7.874 0.815 -28.837 -99.200 -91.000 HIS 106 0.900 12.404 1.375 -25.633 -99.200 -91.000 HIS 107 0.900 8.776 8.419 -27.950 -99.200 -91.000 HIS 108 0.900 11.061 2.226 -33.080 -99.200 -91.000 HIS 109 0.900 15.361 11.155 -31.942 -99.200 -91.000 HIS 110 0.900 17.173 6.439 -25.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khqA13 MET 1 HA 0.26 -0.10 0.23 -0.75 4.52 4.16 2khqA13 MET 1 HB2 0.05 0.02 0.09 -0.04 2.15 2.28 2khqA13 MET 1 HB3 0.09 -0.13 -0.05 -0.04 2.03 1.90 2khqA13 MET 1 HG2 0.08 0.01 0.04 -0.04 2.63 2.72 2khqA13 MET 1 HG3 0.01 0.06 0.05 -0.04 2.56 2.63 2khqA13 MET 1 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 2khqA13 ILE 2 H 0.26 0.09 0.09 -0.55 8.25 8.15 2khqA13 ILE 2 HA 0.10 0.20 0.76 -0.75 4.18 4.49 2khqA13 ILE 2 HB 0.19 0.08 0.02 -0.04 1.89 2.14 2khqA13 ILE 2 HG12 0.13 0.10 -0.02 -0.04 1.49 1.66 2khqA13 ILE 2 HG13 0.10 0.01 0.07 -0.04 1.21 1.34 2khqA13 ILE 2 HG23 0.10 0.00 -0.07 -0.04 0.93 0.92 2khqA13 ILE 2 HD13 0.17 -0.00 -0.12 -0.04 0.88 0.88 2khqA13 THR 3 H 0.07 0.18 0.09 -0.55 8.28 8.06 2khqA13 THR 3 HA 0.09 0.08 0.26 -0.75 4.39 4.07 2khqA13 THR 3 HB 0.10 0.06 -0.13 -0.04 4.32 4.31 2khqA13 THR 3 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.06 2khqA13 PHE 4 H 0.19 0.87 0.19 -0.55 8.34 9.04 2khqA13 PHE 4 HA -0.08 0.04 0.24 -0.75 4.62 4.06 2khqA13 PHE 4 HB2 -0.21 0.07 -0.11 -0.04 3.15 2.86 2khqA13 PHE 4 HB3 -0.15 0.03 0.03 -0.04 3.06 2.93 2khqA13 PHE 4 HD2 -0.45 0.01 -0.04 -0.04 7.28 6.75 2khqA13 PHE 4 HE2 -0.54 0.01 -0.04 -0.04 7.38 6.78 2khqA13 PHE 4 HZ -0.12 -0.01 -0.02 -0.04 7.32 7.13 2khqA13 ALA 5 H 0.16 0.22 -0.19 -0.55 8.40 8.04 2khqA13 ALA 5 HA -0.02 0.04 0.35 -0.75 4.34 3.96 2khqA13 ALA 5 HB3 0.11 0.12 0.09 -0.04 1.41 1.69 2khqA13 ASP 6 H 0.15 0.14 -0.21 -0.55 8.40 7.94 2khqA13 ASP 6 HA 0.23 0.07 0.33 -0.75 4.63 4.50 2khqA13 ASP 6 HB2 0.11 0.04 0.09 -0.04 2.71 2.91 2khqA13 ASP 6 HB3 0.11 0.02 0.04 -0.04 2.70 2.83 2khqA13 TYR 7 H 0.18 0.48 -0.38 -0.55 8.29 8.02 2khqA13 TYR 7 HA 0.02 0.03 0.42 -0.75 4.56 4.28 2khqA13 TYR 7 HB2 -0.06 -0.02 -0.05 -0.04 3.06 2.90 2khqA13 TYR 7 HB3 -0.09 0.09 0.07 -0.04 2.98 3.01 2khqA13 TYR 7 HD2 -0.16 0.02 -0.10 -0.04 7.15 6.86 2khqA13 TYR 7 HE2 -0.30 0.03 -0.09 -0.04 6.85 6.45 2khqA13 PHE 8 H 0.08 0.63 -0.14 -0.55 8.34 8.36 2khqA13 PHE 8 HA -0.10 0.01 0.36 -0.75 4.62 4.13 2khqA13 PHE 8 HB2 -0.64 0.05 0.12 -0.04 3.15 2.65 2khqA13 PHE 8 HB3 -0.04 0.11 0.19 -0.04 3.06 3.28 2khqA13 PHE 8 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 2khqA13 PHE 8 HE2 0.22 0.00 -0.22 -0.04 7.38 7.34 2khqA13 PHE 8 HZ 0.28 -0.02 -0.06 -0.04 7.32 7.48 2khqA13 TYR 9 H 0.20 0.49 -0.11 -0.55 8.29 8.33 2khqA13 TYR 9 HA -0.14 0.03 0.45 -0.75 4.56 4.14 2khqA13 TYR 9 HB2 -1.26 0.02 0.09 -0.04 3.06 1.87 2khqA13 TYR 9 HB3 -0.40 0.08 0.07 -0.04 2.98 2.69 2khqA13 TYR 9 HD2 -0.30 0.02 -0.12 -0.04 7.15 6.71 2khqA13 TYR 9 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.73 2khqA13 GLN 10 H 0.02 0.49 -0.22 -0.55 8.47 8.22 2khqA13 GLN 10 HA -0.08 0.01 0.43 -0.75 4.36 3.96 2khqA13 GLN 10 HB2 0.02 0.29 0.21 -0.04 2.15 2.62 2khqA13 GLN 10 HB3 -0.11 0.04 0.13 -0.04 2.02 2.03 2khqA13 GLN 10 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 2khqA13 GLN 10 HG3 -0.05 -0.02 -0.02 -0.04 2.39 2.25 2khqA13 GLN 10 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 2khqA13 GLN 10 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 2khqA13 TRP 11 H -0.18 0.81 -0.07 -0.55 7.97 7.98 2khqA13 TRP 11 HA -0.35 0.02 0.41 -0.75 4.62 3.94 2khqA13 TRP 11 HB2 -0.84 -0.02 0.10 -0.04 3.23 2.43 2khqA13 TRP 11 HB3 -0.59 0.14 0.19 -0.04 3.23 2.93 2khqA13 TRP 11 HD1 -0.18 0.01 0.02 -0.04 7.22 7.03 2khqA13 TRP 11 HE1 -0.06 0.03 -0.05 -0.04 10.20 10.07 2khqA13 TRP 11 HE3 -0.74 0.25 0.07 -0.04 7.59 7.13 2khqA13 TRP 11 HZ2 0.02 0.00 -0.13 -0.04 7.44 7.29 2khqA13 TRP 11 HZ3 -0.25 -0.06 -0.02 -0.04 7.13 6.76 2khqA13 TRP 11 HH2 0.19 -0.04 0.02 -0.04 7.19 7.32 2khqA13 TYR 12 H -0.23 0.50 -0.26 -0.55 8.29 7.75 2khqA13 TYR 12 HA -1.33 -0.08 0.46 -0.75 4.56 2.85 2khqA13 TYR 12 HB2 -0.75 -0.00 0.12 -0.04 3.06 2.38 2khqA13 TYR 12 HB3 -0.72 0.15 0.24 -0.04 2.98 2.60 2khqA13 TYR 12 HD2 -1.37 0.02 -0.00 -0.04 7.15 5.75 2khqA13 TYR 12 HE2 -0.58 0.01 -0.12 -0.04 6.85 6.12 2khqA13 GLU 13 H -0.58 0.71 -0.08 -0.55 8.60 8.10 2khqA13 GLU 13 HA -0.79 -0.04 0.35 -0.75 4.29 3.06 2khqA13 GLU 13 HB2 -0.48 0.00 0.12 -0.04 2.09 1.69 2khqA13 GLU 13 HB3 -0.30 0.13 0.18 -0.04 1.99 1.95 2khqA13 GLU 13 HG2 -0.30 -0.03 0.03 -0.04 2.34 2.00 2khqA13 GLU 13 HG3 -0.15 -0.05 -0.00 -0.04 2.34 2.10 2khqA13 VAL 14 H -0.40 0.54 -0.18 -0.55 8.24 7.66 2khqA13 VAL 14 HA -0.24 0.01 0.38 -0.75 4.13 3.53 2khqA13 VAL 14 HB -0.26 0.08 0.12 -0.04 2.12 2.02 2khqA13 VAL 14 HG13 -0.12 -0.02 -0.03 -0.04 0.97 0.76 2khqA13 VAL 14 HG23 -0.14 0.05 0.03 -0.04 0.95 0.85 2khqA13 ASN 15 H -0.65 0.24 -0.42 -0.55 8.53 7.15 2khqA13 ASN 15 HA -0.28 0.17 0.66 -0.75 4.76 4.55 2khqA13 ASN 15 HB2 -1.19 0.13 0.19 -0.04 2.88 1.97 2khqA13 ASN 15 HB3 -0.54 -0.07 0.01 -0.04 2.79 2.15 2khqA13 ASN 15 HD21 -0.63 0.32 0.09 -0.04 7.03 6.77 2khqA13 ASN 15 HD22 -0.06 -0.05 -0.04 -0.04 7.74 7.56 2khqA13 LYS 16 H -0.84 0.24 0.27 -0.55 8.42 7.54 2khqA13 LYS 16 HA -0.13 0.09 0.23 -0.75 4.32 3.75 2khqA13 LYS 16 HB2 -0.62 0.02 0.08 -0.04 1.87 1.31 2khqA13 LYS 16 HB3 -0.28 -0.08 0.10 -0.04 1.79 1.50 2khqA13 LYS 16 HG2 -0.96 0.03 0.09 -0.04 1.46 0.58 2khqA13 LYS 16 HG3 -0.34 -0.03 0.02 -0.04 1.46 1.07 2khqA13 LYS 16 HD2 -0.13 -0.03 -0.03 -0.04 1.69 1.47 2khqA13 LYS 16 HD3 -0.28 0.04 -0.20 -0.04 1.68 1.20 2khqA13 LYS 16 HE2 -0.34 0.02 -0.05 -0.04 2.99 2.58 2khqA13 LYS 16 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.98 2khqA13 LEU 17 H -0.81 0.46 -0.21 -0.55 8.37 7.25 2khqA13 LEU 17 HA -0.74 -0.07 0.27 -0.75 4.35 3.06 2khqA13 LEU 17 HB2 -0.93 -0.04 0.11 -0.04 1.64 0.73 2khqA13 LEU 17 HB3 -0.49 0.23 0.10 -0.04 1.64 1.43 2khqA13 LEU 17 HG -0.31 -0.02 -0.15 -0.04 1.64 1.13 2khqA13 LEU 17 HD13 -0.40 -0.04 -0.02 -0.04 0.93 0.44 2khqA13 LEU 17 HD23 -0.28 -0.01 0.00 -0.04 0.89 0.56 2khqA13 PRO 18 HA -0.26 0.05 0.35 -0.51 4.44 4.06 2khqA13 PRO 18 HB2 -0.45 -0.01 0.09 -0.04 2.28 1.87 2khqA13 PRO 18 HB3 -0.29 -0.02 0.08 -0.04 2.02 1.75 2khqA13 PRO 18 HG2 -0.82 0.05 -0.07 -0.04 2.03 1.16 2khqA13 PRO 18 HG3 -0.34 0.05 0.02 -0.04 2.03 1.71 2khqA13 PRO 18 HD2 -0.38 0.26 -0.38 -0.04 3.68 3.14 2khqA13 PRO 18 HD3 -0.38 0.17 -0.01 -0.04 3.65 3.39 2khqA13 HIS 19 H -0.22 0.32 -0.76 -0.55 8.41 7.20 2khqA13 HIS 19 HA -0.09 0.16 0.93 -0.75 4.63 4.88 2khqA13 HIS 19 HB2 -0.14 0.04 0.10 -0.04 3.26 3.22 2khqA13 HIS 19 HB3 -0.08 -0.09 0.00 -0.04 3.20 2.99 2khqA13 HIS 19 HD2 -0.07 -0.03 -0.03 -0.04 6.97 6.79 2khqA13 HIS 19 HE1 -0.15 0.04 0.01 -0.04 7.75 7.60 2khqA13 VAL 20 H -0.05 0.53 0.18 -0.55 8.24 8.35 2khqA13 VAL 20 HA 0.03 -0.02 0.42 -0.75 4.13 3.81 2khqA13 VAL 20 HB 0.07 -0.17 0.03 -0.04 2.12 2.02 2khqA13 VAL 20 HG13 0.02 0.03 0.03 -0.04 0.97 1.01 2khqA13 VAL 20 HG23 0.04 0.07 -0.10 -0.04 0.95 0.91 2khqA13 SER 21 H 0.04 0.05 0.22 -0.55 8.46 8.21 2khqA13 SER 21 HA 0.01 0.29 0.67 -0.75 4.49 4.71 2khqA13 SER 21 HB2 0.04 -0.17 0.13 -0.04 3.95 3.91 2khqA13 SER 21 HB3 0.03 -0.01 0.21 -0.04 3.93 4.11 2khqA13 GLU 22 H 0.04 0.24 0.17 -0.55 8.60 8.51 2khqA13 GLU 22 HA 0.07 0.13 0.36 -0.75 4.29 4.10 2khqA13 GLU 22 HB2 0.05 0.04 0.07 -0.04 2.09 2.22 2khqA13 GLU 22 HB3 0.04 0.09 0.14 -0.04 1.99 2.21 2khqA13 GLU 22 HG2 0.04 -0.03 0.13 -0.04 2.34 2.44 2khqA13 GLU 22 HG3 0.05 -0.00 -0.09 -0.04 2.34 2.26 2khqA13 SER 23 H 0.07 0.07 -0.28 -0.55 8.46 7.78 2khqA13 SER 23 HA 0.12 0.13 0.45 -0.75 4.49 4.43 2khqA13 SER 23 HB2 0.08 -0.04 0.06 -0.04 3.95 4.01 2khqA13 SER 23 HB3 0.12 0.07 0.02 -0.04 3.93 4.10 2khqA13 THR 24 H 0.10 0.12 -0.18 -0.55 8.28 7.77 2khqA13 THR 24 HA 0.11 0.09 0.50 -0.75 4.39 4.34 2khqA13 THR 24 HB 0.09 0.07 0.09 -0.04 4.32 4.52 2khqA13 THR 24 HG23 0.12 0.01 -0.00 -0.04 1.22 1.31 2khqA13 LYS 25 H 0.13 0.55 -0.22 -0.55 8.42 8.33 2khqA13 LYS 25 HA 0.11 0.04 0.43 -0.75 4.32 4.15 2khqA13 LYS 25 HB2 0.11 0.12 0.15 -0.04 1.87 2.20 2khqA13 LYS 25 HB3 0.12 -0.03 -0.02 -0.04 1.79 1.82 2khqA13 LYS 25 HG2 0.18 -0.00 -0.07 -0.04 1.46 1.53 2khqA13 LYS 25 HG3 0.09 0.16 -0.37 -0.04 1.46 1.29 2khqA13 LYS 25 HD2 0.04 0.11 -0.09 -0.04 1.69 1.71 2khqA13 LYS 25 HD3 0.07 -0.07 -0.04 -0.04 1.68 1.60 2khqA13 LYS 25 HE2 0.19 0.00 -0.04 -0.04 2.99 3.11 2khqA13 LYS 25 HE3 0.07 0.03 -0.03 -0.04 2.99 3.01 2khqA13 ARG 26 H 0.15 0.54 -0.28 -0.55 8.46 8.32 2khqA13 ARG 26 HA 0.11 -0.01 0.33 -0.75 4.34 4.02 2khqA13 ARG 26 HB2 0.14 0.24 0.15 -0.04 1.90 2.39 2khqA13 ARG 26 HB3 0.07 -0.04 0.03 -0.04 1.80 1.82 2khqA13 ARG 26 HG2 0.08 -0.05 0.05 -0.04 1.67 1.71 2khqA13 ARG 26 HG3 0.10 0.24 0.13 -0.04 1.67 2.09 2khqA13 ARG 26 HD2 0.08 -0.03 0.02 -0.04 3.22 3.25 2khqA13 ARG 26 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 2khqA13 HIS 27 H 0.33 0.25 -0.49 -0.55 8.41 7.96 2khqA13 HIS 27 HA 0.13 0.03 0.51 -0.75 4.63 4.55 2khqA13 HIS 27 HB2 0.03 0.28 0.21 -0.04 3.26 3.74 2khqA13 HIS 27 HB3 0.14 -0.04 -0.01 -0.04 3.20 3.25 2khqA13 HIS 27 HD2 0.18 -0.03 0.01 -0.04 6.97 7.09 2khqA13 HIS 27 HE1 0.09 -0.02 -0.04 -0.04 7.75 7.73 2khqA13 TYR 28 H 0.18 0.47 -0.02 -0.55 8.29 8.36 2khqA13 TYR 28 HA 0.07 0.01 0.37 -0.75 4.56 4.25 2khqA13 TYR 28 HB2 -0.60 0.10 0.19 -0.04 3.06 2.71 2khqA13 TYR 28 HB3 -0.73 -0.02 -0.02 -0.04 2.98 2.16 2khqA13 TYR 28 HD2 -0.34 0.11 -0.00 -0.04 7.15 6.88 2khqA13 TYR 28 HE2 -0.14 0.00 -0.01 -0.04 6.85 6.66 2khqA13 GLU 29 H 0.14 0.91 -0.00 -0.55 8.60 9.10 2khqA13 GLU 29 HA 0.28 0.01 0.36 -0.75 4.29 4.18 2khqA13 GLU 29 HB2 0.14 0.02 0.08 -0.04 2.09 2.28 2khqA13 GLU 29 HB3 0.16 -0.02 -0.02 -0.04 1.99 2.07 2khqA13 GLU 29 HG2 0.12 0.26 -0.03 -0.04 2.34 2.65 2khqA13 GLU 29 HG3 0.13 -0.04 -0.13 -0.04 2.34 2.26 2khqA13 SER 30 H 0.17 0.51 -0.19 -0.55 8.46 8.40 2khqA13 SER 30 HA 0.16 0.01 0.37 -0.75 4.49 4.28 2khqA13 SER 30 HB2 0.17 0.09 0.15 -0.04 3.95 4.33 2khqA13 SER 30 HB3 0.24 -0.06 0.06 -0.04 3.93 4.13 2khqA13 ALA 31 H 0.22 0.51 -0.26 -0.55 8.40 8.33 2khqA13 ALA 31 HA 0.21 0.00 0.44 -0.75 4.34 4.24 2khqA13 ALA 31 HB3 0.16 0.03 0.12 -0.04 1.41 1.68 2khqA13 TYR 32 H 0.38 0.78 -0.07 -0.55 8.29 8.83 2khqA13 TYR 32 HA 0.09 -0.04 0.40 -0.75 4.56 4.25 2khqA13 TYR 32 HB2 0.42 0.00 0.09 -0.04 3.06 3.54 2khqA13 TYR 32 HB3 0.21 0.18 0.18 -0.04 2.98 3.51 2khqA13 TYR 32 HD2 0.11 0.01 0.02 -0.04 7.15 7.26 2khqA13 TYR 32 HE2 -0.06 0.01 -0.20 -0.04 6.85 6.56 2khqA13 LYS 33 H 0.17 0.53 -0.25 -0.55 8.42 8.31 2khqA13 LYS 33 HA -0.20 0.02 0.40 -0.75 4.32 3.79 2khqA13 LYS 33 HB2 -0.03 0.13 0.11 -0.04 1.87 2.04 2khqA13 LYS 33 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.67 2khqA13 LYS 33 HG2 0.02 -0.07 0.01 -0.04 1.46 1.37 2khqA13 LYS 33 HG3 0.12 0.44 0.08 -0.04 1.46 2.06 2khqA13 LYS 33 HD2 0.06 -0.04 -0.08 -0.04 1.69 1.59 2khqA13 LYS 33 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2khqA13 LYS 33 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2khqA13 LYS 33 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2khqA13 HIS 34 H 0.24 0.46 -0.18 -0.55 8.41 8.39 2khqA13 HIS 34 HA 0.22 0.07 0.53 -0.75 4.63 4.70 2khqA13 HIS 34 HB2 0.31 0.12 0.19 -0.04 3.26 3.84 2khqA13 HIS 34 HB3 0.45 -0.06 0.02 -0.04 3.20 3.57 2khqA13 HIS 34 HD2 0.27 0.16 -0.04 -0.04 6.97 7.32 2khqA13 HIS 34 HE1 0.10 0.01 -0.02 -0.04 7.75 7.80 2khqA13 ILE 35 H 0.23 0.64 -0.09 -0.55 8.25 8.48 2khqA13 ILE 35 HA -0.01 -0.01 0.50 -0.75 4.18 3.91 2khqA13 ILE 35 HB -0.02 0.10 0.22 -0.04 1.89 2.14 2khqA13 ILE 35 HG12 -0.26 -0.08 -0.00 -0.04 1.49 1.10 2khqA13 ILE 35 HG13 0.08 0.32 0.03 -0.04 1.21 1.59 2khqA13 ILE 35 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 2khqA13 ILE 35 HD13 -0.90 -0.03 -0.10 -0.04 0.88 -0.19 2khqA13 LYS 36 H -0.13 0.81 0.02 -0.55 8.42 8.57 2khqA13 LYS 36 HA 0.01 0.22 0.41 -0.75 4.32 4.21 2khqA13 LYS 36 HB2 -0.16 -0.06 0.07 -0.04 1.87 1.68 2khqA13 LYS 36 HB3 -0.56 -0.04 0.11 -0.04 1.79 1.26 2khqA13 LYS 36 HG2 -0.29 0.11 0.20 -0.04 1.46 1.44 2khqA13 LYS 36 HG3 -0.15 0.03 -0.22 -0.04 1.46 1.07 2khqA13 LYS 36 HD2 -0.24 -0.05 -0.05 -0.04 1.69 1.32 2khqA13 LYS 36 HD3 -0.82 -0.03 -0.10 -0.04 1.68 0.68 2khqA13 LYS 36 HE2 -0.12 -0.04 -0.04 -0.04 2.99 2.75 2khqA13 LYS 36 HE3 -0.17 -0.06 0.03 -0.04 2.99 2.75 2khqA13 ASP 37 H 0.02 0.21 -0.70 -0.55 8.40 7.39 2khqA13 ASP 37 HA -0.05 0.01 0.45 -0.75 4.63 4.28 2khqA13 ASP 37 HB2 -0.03 0.10 0.14 -0.04 2.71 2.88 2khqA13 ASP 37 HB3 0.15 0.19 0.21 -0.04 2.70 3.20 2khqA13 HIS 38 H 0.15 0.41 -0.12 -0.55 8.41 8.31 2khqA13 HIS 38 HA -0.13 0.10 0.65 -0.75 4.63 4.50 2khqA13 HIS 38 HB2 -0.42 0.04 0.17 -0.04 3.26 3.02 2khqA13 HIS 38 HB3 -0.66 -0.09 0.02 -0.04 3.20 2.43 2khqA13 HIS 38 HD2 0.36 0.32 0.10 -0.04 6.97 7.70 2khqA13 HIS 38 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 2khqA13 PHE 39 H 0.05 0.85 0.10 -0.55 8.34 8.78 2khqA13 PHE 39 HA 0.10 0.05 0.90 -0.75 4.62 4.92 2khqA13 PHE 39 HB2 0.16 0.04 0.16 -0.04 3.15 3.47 2khqA13 PHE 39 HB3 0.18 -0.08 0.05 -0.04 3.06 3.17 2khqA13 PHE 39 HD2 -0.03 0.02 0.01 -0.04 7.28 7.24 2khqA13 PHE 39 HE2 -0.36 -0.04 -0.07 -0.04 7.38 6.87 2khqA13 PHE 39 HZ 0.06 -0.04 -0.30 -0.04 7.32 7.00 2khqA13 ARG 40 H 0.17 0.15 0.05 -0.55 8.46 8.27 2khqA13 ARG 40 HA 0.13 0.25 0.78 -0.75 4.34 4.75 2khqA13 ARG 40 HB2 0.15 -0.16 0.15 -0.04 1.90 2.00 2khqA13 ARG 40 HB3 0.18 0.02 0.05 -0.04 1.80 2.00 2khqA13 ARG 40 HG2 0.04 0.52 -0.10 -0.04 1.67 2.08 2khqA13 ARG 40 HG3 0.04 -0.02 -0.19 -0.04 1.67 1.45 2khqA13 ARG 40 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2khqA13 ARG 40 HD3 -0.02 0.12 0.02 -0.04 3.22 3.30 2khqA13 HIS 41 H 0.25 0.15 0.12 -0.55 8.41 8.39 2khqA13 HIS 41 HA 0.08 0.22 0.84 -0.75 4.63 5.02 2khqA13 HIS 41 HB2 0.06 0.01 0.10 -0.04 3.26 3.38 2khqA13 HIS 41 HB3 0.06 0.02 0.19 -0.04 3.20 3.43 2khqA13 HIS 41 HD2 0.05 -0.08 -0.40 -0.04 6.97 6.49 2khqA13 HIS 41 HE1 0.03 0.01 -0.00 -0.04 7.75 7.75 2khqA13 LYS 42 H 0.22 0.04 -0.35 -0.55 8.42 7.78 2khqA13 LYS 42 HA 0.14 0.15 0.70 -0.75 4.32 4.56 2khqA13 LYS 42 HB2 0.25 0.03 0.09 -0.04 1.87 2.20 2khqA13 LYS 42 HB3 0.37 -0.07 0.08 -0.04 1.79 2.12 2khqA13 LYS 42 HG2 0.11 0.03 -0.32 -0.04 1.46 1.23 2khqA13 LYS 42 HG3 0.14 0.02 -0.04 -0.04 1.46 1.53 2khqA13 LYS 42 HD2 0.80 -0.03 -0.03 -0.04 1.69 2.39 2khqA13 LYS 42 HD3 0.24 0.08 -0.01 -0.04 1.68 1.95 2khqA13 LYS 42 HE2 0.20 -0.06 0.05 -0.04 2.99 3.13 2khqA13 LYS 42 HE3 0.20 0.01 0.05 -0.04 2.99 3.21 2khqA13 LEU 43 H 0.09 0.20 0.13 -0.55 8.37 8.24 2khqA13 LEU 43 HA 0.07 0.13 0.31 -0.75 4.35 4.11 2khqA13 LEU 43 HB2 0.05 -0.08 -0.03 -0.04 1.64 1.53 2khqA13 LEU 43 HB3 0.06 0.02 -0.04 -0.04 1.64 1.64 2khqA13 LEU 43 HG 0.07 0.02 0.03 -0.04 1.64 1.72 2khqA13 LEU 43 HD13 0.05 0.02 -0.05 -0.04 0.93 0.92 2khqA13 LEU 43 HD23 0.06 0.03 -0.38 -0.04 0.89 0.56 2khqA13 LEU 44 H -0.01 0.59 0.18 -0.55 8.37 8.59 2khqA13 LEU 44 HA -0.09 0.05 0.36 -0.75 4.35 3.92 2khqA13 LEU 44 HB2 -0.40 0.08 0.05 -0.04 1.64 1.34 2khqA13 LEU 44 HB3 -0.20 0.01 0.06 -0.04 1.64 1.48 2khqA13 LEU 44 HG -0.18 -0.00 -0.12 -0.04 1.64 1.30 2khqA13 LEU 44 HD13 -0.69 -0.00 -0.00 -0.04 0.93 0.19 2khqA13 LEU 44 HD23 -0.97 0.02 -0.08 -0.04 0.89 -0.19 2khqA13 LYS 45 H 0.01 0.12 -0.18 -0.55 8.42 7.82 2khqA13 LYS 45 HA -0.01 0.23 0.79 -0.75 4.32 4.58 2khqA13 LYS 45 HB2 0.01 0.03 0.17 -0.04 1.87 2.04 2khqA13 LYS 45 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 2khqA13 LYS 45 HG2 0.06 -0.00 0.01 -0.04 1.46 1.50 2khqA13 LYS 45 HG3 0.03 -0.02 -0.19 -0.04 1.46 1.24 2khqA13 LYS 45 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 2khqA13 LYS 45 HD3 0.03 0.05 -0.01 -0.04 1.68 1.71 2khqA13 LYS 45 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 2khqA13 LYS 45 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2khqA13 ASP 46 H -0.01 0.27 -0.74 -0.55 8.40 7.38 2khqA13 ASP 46 HA 0.02 0.21 0.69 -0.75 4.63 4.78 2khqA13 ASP 46 HB2 0.04 -0.06 0.05 -0.04 2.71 2.70 2khqA13 ASP 46 HB3 0.06 0.02 0.01 -0.04 2.70 2.75 2khqA13 ILE 47 H -0.08 0.14 -0.52 -0.55 8.25 7.25 2khqA13 ILE 47 HA -0.06 0.04 0.54 -0.75 4.18 3.94 2khqA13 ILE 47 HB -0.25 0.05 0.13 -0.04 1.89 1.78 2khqA13 ILE 47 HG12 -0.25 0.12 0.03 -0.04 1.49 1.35 2khqA13 ILE 47 HG13 -0.79 -0.03 0.03 -0.04 1.21 0.38 2khqA13 ILE 47 HG23 -0.46 -0.01 -0.17 -0.04 0.93 0.25 2khqA13 ILE 47 HD13 -0.75 -0.03 -0.15 -0.04 0.88 -0.08 2khqA13 LYS 48 H 0.06 0.22 0.21 -0.55 8.42 8.36 2khqA13 LYS 48 HA -0.02 0.21 0.77 -0.75 4.32 4.53 2khqA13 LYS 48 HB2 0.07 -0.04 0.20 -0.04 1.87 2.06 2khqA13 LYS 48 HB3 0.04 -0.12 0.12 -0.04 1.79 1.79 2khqA13 LYS 48 HG2 0.03 0.03 0.05 -0.04 1.46 1.53 2khqA13 LYS 48 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 2khqA13 LYS 48 HD2 0.03 0.03 -0.26 -0.04 1.69 1.44 2khqA13 LYS 48 HD3 0.06 -0.02 0.11 -0.04 1.68 1.79 2khqA13 LYS 48 HE2 0.04 0.06 0.04 -0.04 2.99 3.09 2khqA13 LYS 48 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 2khqA13 ARG 49 H -0.01 0.26 0.20 -0.55 8.46 8.36 2khqA13 ARG 49 HA 0.06 0.22 0.50 -0.75 4.34 4.36 2khqA13 ARG 49 HB2 0.14 -0.02 0.12 -0.04 1.90 2.11 2khqA13 ARG 49 HB3 0.01 0.04 0.23 -0.04 1.80 2.04 2khqA13 ARG 49 HG2 0.01 -0.07 0.17 -0.04 1.67 1.74 2khqA13 ARG 49 HG3 0.07 0.02 -0.04 -0.04 1.67 1.68 2khqA13 ARG 49 HD2 -0.01 0.04 0.01 -0.04 3.22 3.21 2khqA13 ARG 49 HD3 0.11 0.01 -0.02 -0.04 3.22 3.29 2khqA13 THR 50 H 0.06 0.08 -0.22 -0.55 8.28 7.66 2khqA13 THR 50 HA 0.08 0.15 0.49 -0.75 4.39 4.35 2khqA13 THR 50 HB 0.06 0.03 -0.00 -0.04 4.32 4.36 2khqA13 THR 50 HG23 0.04 0.03 0.02 -0.04 1.22 1.27 2khqA13 GLU 51 H 0.12 0.07 -0.24 -0.55 8.60 8.00 2khqA13 GLU 51 HA 0.13 0.10 0.49 -0.75 4.29 4.26 2khqA13 GLU 51 HB2 0.27 0.12 0.18 -0.04 2.09 2.61 2khqA13 GLU 51 HB3 0.33 0.05 0.06 -0.04 1.99 2.39 2khqA13 GLU 51 HG2 0.11 -0.13 0.13 -0.04 2.34 2.41 2khqA13 GLU 51 HG3 0.16 0.05 0.15 -0.04 2.34 2.65 2khqA13 TYR 52 H 0.26 0.53 -0.19 -0.55 8.29 8.34 2khqA13 TYR 52 HA 0.34 0.04 0.39 -0.75 4.56 4.58 2khqA13 TYR 52 HB2 -0.04 0.01 -0.04 -0.04 3.06 2.94 2khqA13 TYR 52 HB3 0.02 0.17 0.04 -0.04 2.98 3.17 2khqA13 TYR 52 HD2 0.03 0.03 -0.13 -0.04 7.15 7.03 2khqA13 TYR 52 HE2 0.10 0.02 -0.06 -0.04 6.85 6.87 2khqA13 GLN 53 H 0.15 0.39 -0.32 -0.55 8.47 8.14 2khqA13 GLN 53 HA -0.04 0.02 0.49 -0.75 4.36 4.08 2khqA13 GLN 53 HB2 0.08 0.08 0.19 -0.04 2.15 2.47 2khqA13 GLN 53 HB3 0.05 0.16 0.20 -0.04 2.02 2.40 2khqA13 GLN 53 HG2 0.02 -0.00 0.03 -0.04 2.40 2.41 2khqA13 GLN 53 HG3 -0.01 -0.03 -0.14 -0.04 2.39 2.17 2khqA13 GLN 53 HE21 0.03 -0.08 0.20 -0.04 6.97 7.07 2khqA13 GLN 53 HE22 0.24 -0.16 0.11 -0.04 7.69 7.83 2khqA13 LYS 54 H 0.06 0.46 -0.22 -0.55 8.42 8.17 2khqA13 LYS 54 HA -0.01 0.03 0.46 -0.75 4.32 4.05 2khqA13 LYS 54 HB2 0.05 0.19 0.20 -0.04 1.87 2.27 2khqA13 LYS 54 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 2khqA13 LYS 54 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 2khqA13 LYS 54 HG3 0.05 0.28 0.17 -0.04 1.46 1.91 2khqA13 LYS 54 HD2 0.07 -0.05 0.07 -0.04 1.69 1.73 2khqA13 LYS 54 HD3 0.05 0.01 0.03 -0.04 1.68 1.72 2khqA13 LYS 54 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2khqA13 LYS 54 HE3 0.05 -0.04 -0.13 -0.04 2.99 2.83 2khqA13 PHE 55 H 0.10 0.51 -0.16 -0.55 8.34 8.24 2khqA13 PHE 55 HA -0.59 0.04 0.39 -0.75 4.62 3.71 2khqA13 PHE 55 HB2 -0.13 0.03 0.10 -0.04 3.15 3.11 2khqA13 PHE 55 HB3 -0.06 0.13 0.17 -0.04 3.06 3.26 2khqA13 PHE 55 HD2 -0.38 0.02 -0.04 -0.04 7.28 6.85 2khqA13 PHE 55 HE2 0.07 0.02 -0.29 -0.04 7.38 7.14 2khqA13 PHE 55 HZ -0.07 0.03 -0.08 -0.04 7.32 7.17 2khqA13 LEU 56 H -0.17 0.56 -0.23 -0.55 8.37 7.98 2khqA13 LEU 56 HA -0.37 0.02 0.45 -0.75 4.35 3.69 2khqA13 LEU 56 HB2 -0.15 0.15 0.21 -0.04 1.64 1.81 2khqA13 LEU 56 HB3 -0.15 -0.15 0.05 -0.04 1.64 1.35 2khqA13 LEU 56 HG -0.76 0.32 0.06 -0.04 1.64 1.22 2khqA13 LEU 56 HD13 -0.27 -0.02 -0.00 -0.04 0.93 0.61 2khqA13 LEU 56 HD23 -0.34 -0.01 -0.04 -0.04 0.89 0.45 2khqA13 ASN 57 H -0.09 0.65 -0.04 -0.55 8.53 8.50 2khqA13 ASN 57 HA -0.01 0.09 0.47 -0.75 4.76 4.55 2khqA13 ASN 57 HB2 -0.05 0.09 0.22 -0.04 2.88 3.10 2khqA13 ASN 57 HB3 -0.04 -0.01 0.01 -0.04 2.79 2.70 2khqA13 ASN 57 HD21 -0.09 0.01 -0.01 -0.04 7.03 6.90 2khqA13 ASN 57 HD22 -0.25 -0.04 -0.01 -0.04 7.74 7.40 2khqA13 GLU 58 H -0.11 0.65 -0.18 -0.55 8.60 8.41 2khqA13 GLU 58 HA -0.01 0.06 0.48 -0.75 4.29 4.06 2khqA13 GLU 58 HB2 0.03 0.04 0.10 -0.04 2.09 2.22 2khqA13 GLU 58 HB3 -0.16 0.08 0.13 -0.04 1.99 2.00 2khqA13 GLU 58 HG2 0.42 -0.00 -0.02 -0.04 2.34 2.70 2khqA13 GLU 58 HG3 0.15 -0.03 -0.12 -0.04 2.34 2.30 2khqA13 TYR 59 H -0.21 0.52 -0.14 -0.55 8.29 7.91 2khqA13 TYR 59 HA -0.29 0.03 0.47 -0.75 4.56 4.02 2khqA13 TYR 59 HB2 -0.83 0.15 0.17 -0.04 3.06 2.51 2khqA13 TYR 59 HB3 -0.44 0.04 0.12 -0.04 2.98 2.66 2khqA13 TYR 59 HD2 -0.59 0.02 -0.07 -0.04 7.15 6.47 2khqA13 TYR 59 HE2 -0.44 -0.03 -0.24 -0.04 6.85 6.10 2khqA13 GLY 60 H -0.05 0.59 -0.26 -0.55 8.43 8.17 2khqA13 GLY 60 HA2 -0.01 0.14 0.51 -0.51 4.01 4.14 2khqA13 GLY 60 HA3 0.00 0.10 0.37 -0.51 4.01 3.98 2khqA13 LEU 61 H -0.07 0.28 -0.78 -0.55 8.37 7.26 2khqA13 LEU 61 HA -0.03 0.07 0.80 -0.75 4.35 4.43 2khqA13 LEU 61 HB2 -0.04 0.19 0.15 -0.04 1.64 1.90 2khqA13 LEU 61 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 2khqA13 LEU 61 HG -0.03 0.44 0.15 -0.04 1.64 2.16 2khqA13 LEU 61 HD13 -0.01 -0.04 0.02 -0.04 0.93 0.86 2khqA13 LEU 61 HD23 -0.02 -0.04 -0.03 -0.04 0.89 0.76 2khqA13 THR 62 H -0.13 0.23 -0.04 -0.55 8.28 7.80 2khqA13 THR 62 HA -0.16 0.17 0.75 -0.75 4.39 4.39 2khqA13 THR 62 HB -0.35 -0.05 0.06 -0.04 4.32 3.94 2khqA13 THR 62 HG23 -0.04 0.00 -0.04 -0.04 1.22 1.10 2khqA13 HIS 63 H -0.15 0.34 0.15 -0.55 8.41 8.20 2khqA13 HIS 63 HA -0.15 0.16 0.94 -0.75 4.63 4.82 2khqA13 HIS 63 HB2 -0.55 0.13 0.03 -0.04 3.26 2.83 2khqA13 HIS 63 HB3 -0.18 -0.18 0.07 -0.04 3.20 2.87 2khqA13 HIS 63 HD2 -0.13 -0.07 -0.00 -0.04 6.97 6.73 2khqA13 HIS 63 HE1 -0.24 0.02 -0.04 -0.04 7.75 7.44 2khqA13 SER 64 H 0.04 0.07 0.14 -0.55 8.46 8.16 2khqA13 SER 64 HA 0.04 0.27 0.61 -0.75 4.49 4.66 2khqA13 SER 64 HB2 0.02 0.15 0.09 -0.04 3.95 4.17 2khqA13 SER 64 HB3 0.05 -0.10 0.11 -0.04 3.93 3.95 2khqA13 TYR 65 H 0.16 0.22 0.17 -0.55 8.29 8.29 2khqA13 TYR 65 HA 0.00 0.13 0.23 -0.75 4.56 4.16 2khqA13 TYR 65 HB2 -0.01 0.06 0.16 -0.04 3.06 3.23 2khqA13 TYR 65 HB3 -0.00 -0.01 0.11 -0.04 2.98 3.04 2khqA13 TYR 65 HD2 -0.02 -0.02 -0.06 -0.04 7.15 7.01 2khqA13 TYR 65 HE2 -0.04 0.13 0.04 -0.04 6.85 6.94 2khqA13 GLU 66 H 0.11 0.06 -0.21 -0.55 8.60 8.00 2khqA13 GLU 66 HA -0.03 0.17 0.39 -0.75 4.29 4.06 2khqA13 GLU 66 HB2 0.09 0.03 0.09 -0.04 2.09 2.25 2khqA13 GLU 66 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 2khqA13 GLU 66 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2khqA13 GLU 66 HG3 0.06 0.05 0.02 -0.04 2.34 2.42 2khqA13 THR 67 H 0.05 0.09 -0.15 -0.55 8.28 7.71 2khqA13 THR 67 HA 0.08 0.09 0.40 -0.75 4.39 4.20 2khqA13 THR 67 HB 0.12 0.07 0.05 -0.04 4.32 4.52 2khqA13 THR 67 HG23 0.11 0.02 -0.02 -0.04 1.22 1.29 2khqA13 ILE 68 H 0.02 0.45 -0.26 -0.55 8.25 7.91 2khqA13 ILE 68 HA -0.02 0.05 0.43 -0.75 4.18 3.89 2khqA13 ILE 68 HB 0.13 0.10 -0.12 -0.04 1.89 1.96 2khqA13 ILE 68 HG12 -0.15 -0.05 -0.12 -0.04 1.49 1.13 2khqA13 ILE 68 HG13 -0.11 -0.01 0.00 -0.04 1.21 1.05 2khqA13 ILE 68 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.61 2khqA13 ILE 68 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 2khqA13 ARG 69 H -0.24 0.38 -0.39 -0.55 8.46 7.66 2khqA13 ARG 69 HA -0.25 0.03 0.49 -0.75 4.34 3.85 2khqA13 ARG 69 HB2 -0.58 0.16 0.17 -0.04 1.90 1.60 2khqA13 ARG 69 HB3 -0.20 0.13 0.19 -0.04 1.80 1.88 2khqA13 ARG 69 HG2 -0.13 -0.04 -0.10 -0.04 1.67 1.35 2khqA13 ARG 69 HG3 -0.20 0.00 0.04 -0.04 1.67 1.47 2khqA13 ARG 69 HD2 -0.08 0.00 -0.02 -0.04 3.22 3.08 2khqA13 ARG 69 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2khqA13 LYS 70 H -0.14 0.51 -0.15 -0.55 8.42 8.09 2khqA13 LYS 70 HA -0.34 0.03 0.48 -0.75 4.32 3.74 2khqA13 LYS 70 HB2 -0.01 0.10 0.25 -0.04 1.87 2.17 2khqA13 LYS 70 HB3 -0.14 -0.03 -0.02 -0.04 1.79 1.56 2khqA13 LYS 70 HG2 0.14 -0.04 0.01 -0.04 1.46 1.54 2khqA13 LYS 70 HG3 -0.06 -0.02 0.04 -0.04 1.46 1.38 2khqA13 LYS 70 HD2 -0.08 -0.05 -0.04 -0.04 1.69 1.48 2khqA13 LYS 70 HD3 0.00 0.17 -0.04 -0.04 1.68 1.77 2khqA13 LYS 70 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2khqA13 LYS 70 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2khqA13 LEU 71 H -0.22 0.62 -0.09 -0.55 8.37 8.13 2khqA13 LEU 71 HA -0.12 0.00 0.40 -0.75 4.35 3.88 2khqA13 LEU 71 HB2 -0.41 0.03 0.11 -0.04 1.64 1.32 2khqA13 LEU 71 HB3 -0.35 0.14 0.19 -0.04 1.64 1.58 2khqA13 LEU 71 HG -0.04 -0.02 -0.28 -0.04 1.64 1.25 2khqA13 LEU 71 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.87 2khqA13 LEU 71 HD23 -1.06 0.00 -0.04 -0.04 0.89 -0.24 2khqA13 ASN 72 H -0.17 0.74 -0.16 -0.55 8.53 8.39 2khqA13 ASN 72 HA 0.11 -0.05 0.38 -0.75 4.76 4.44 2khqA13 ASN 72 HB2 -0.07 0.02 0.11 -0.04 2.88 2.90 2khqA13 ASN 72 HB3 -0.11 0.19 0.21 -0.04 2.79 3.04 2khqA13 ASN 72 HD21 -0.07 0.02 -0.01 -0.04 7.03 6.92 2khqA13 ASN 72 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 2khqA13 SER 73 H -0.20 0.62 -0.27 -0.55 8.46 8.06 2khqA13 SER 73 HA 0.00 -0.01 0.37 -0.75 4.49 4.10 2khqA13 SER 73 HB2 -0.11 0.05 0.13 -0.04 3.95 3.98 2khqA13 SER 73 HB3 -0.33 0.17 0.20 -0.04 3.93 3.93 2khqA13 TYR 74 H -0.30 0.55 -0.14 -0.55 8.29 7.84 2khqA13 TYR 74 HA 0.34 0.02 0.40 -0.75 4.56 4.57 2khqA13 TYR 74 HB2 0.35 0.09 0.13 -0.04 3.06 3.59 2khqA13 TYR 74 HB3 0.53 -0.05 0.04 -0.04 2.98 3.46 2khqA13 TYR 74 HD2 0.05 -0.04 -0.06 -0.04 7.15 7.07 2khqA13 TYR 74 HE2 -0.05 -0.03 -0.12 -0.04 6.85 6.61 2khqA13 ILE 75 H 0.27 0.67 -0.08 -0.55 8.25 8.56 2khqA13 ILE 75 HA 0.37 0.01 0.39 -0.75 4.18 4.19 2khqA13 ILE 75 HB 0.27 0.12 0.14 -0.04 1.89 2.38 2khqA13 ILE 75 HG12 0.20 -0.06 -0.01 -0.04 1.49 1.58 2khqA13 ILE 75 HG13 0.22 0.24 0.05 -0.04 1.21 1.67 2khqA13 ILE 75 HG23 0.33 -0.03 -0.10 -0.04 0.93 1.09 2khqA13 ILE 75 HD13 0.50 -0.02 -0.11 -0.04 0.88 1.20 2khqA13 ARG 76 H 0.14 0.72 -0.10 -0.55 8.46 8.67 2khqA13 ARG 76 HA 0.12 -0.05 0.45 -0.75 4.34 4.10 2khqA13 ARG 76 HB2 0.07 0.13 0.14 -0.04 1.90 2.20 2khqA13 ARG 76 HB3 0.05 -0.05 0.03 -0.04 1.80 1.78 2khqA13 ARG 76 HG2 0.02 -0.13 0.03 -0.04 1.67 1.55 2khqA13 ARG 76 HG3 0.07 0.30 0.09 -0.04 1.67 2.09 2khqA13 ARG 76 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2khqA13 ARG 76 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2khqA13 ASN 77 H 0.09 0.55 -0.19 -0.55 8.53 8.43 2khqA13 ASN 77 HA 0.06 0.02 0.42 -0.75 4.76 4.50 2khqA13 ASN 77 HB2 0.22 0.09 0.14 -0.04 2.88 3.29 2khqA13 ASN 77 HB3 0.27 0.09 0.13 -0.04 2.79 3.24 2khqA13 ASN 77 HD21 0.13 -0.03 0.10 -0.04 7.03 7.18 2khqA13 ASN 77 HD22 0.19 0.01 0.01 -0.04 7.74 7.91 2khqA13 ALA 78 H -0.39 0.49 -0.25 -0.55 8.40 7.70 2khqA13 ALA 78 HA -1.74 0.05 0.47 -0.75 4.34 2.37 2khqA13 ALA 78 HB3 -0.78 0.03 0.11 -0.04 1.41 0.73 2khqA13 PHE 79 H -0.02 0.65 -0.01 -0.55 8.34 8.40 2khqA13 PHE 79 HA -0.11 0.01 0.48 -0.75 4.62 4.24 2khqA13 PHE 79 HB2 -0.11 0.12 0.19 -0.04 3.15 3.32 2khqA13 PHE 79 HB3 -0.11 -0.05 -0.03 -0.04 3.06 2.83 2khqA13 PHE 79 HD2 -0.17 0.08 -0.02 -0.04 7.28 7.14 2khqA13 PHE 79 HE2 -0.51 0.08 0.03 -0.04 7.38 6.93 2khqA13 PHE 79 HZ -0.95 0.00 0.04 -0.04 7.32 6.37 2khqA13 ASP 80 H 0.06 0.68 -0.16 -0.55 8.40 8.43 2khqA13 ASP 80 HA 0.08 -0.01 0.35 -0.75 4.63 4.30 2khqA13 ASP 80 HB2 0.05 0.02 0.10 -0.04 2.71 2.84 2khqA13 ASP 80 HB3 0.04 0.09 0.13 -0.04 2.70 2.92 2khqA13 ASP 81 H -0.03 0.41 -0.38 -0.55 8.40 7.85 2khqA13 ASP 81 HA 0.09 0.05 0.48 -0.75 4.63 4.49 2khqA13 ASP 81 HB2 0.12 0.12 0.16 -0.04 2.71 3.07 2khqA13 ASP 81 HB3 -0.04 0.11 0.17 -0.04 2.70 2.89 2khqA13 ALA 82 H 0.03 0.42 -0.17 -0.55 8.40 8.14 2khqA13 ALA 82 HA 0.16 0.07 0.40 -0.75 4.34 4.22 2khqA13 ALA 82 HB3 -0.16 0.01 0.11 -0.04 1.41 1.33 2khqA13 ILE 83 H 0.09 0.83 0.01 -0.55 8.25 8.63 2khqA13 ILE 83 HA 0.08 0.07 0.39 -0.75 4.18 3.97 2khqA13 ILE 83 HB 0.08 -0.04 -0.01 -0.04 1.89 1.88 2khqA13 ILE 83 HG12 0.04 -0.01 -0.03 -0.04 1.49 1.45 2khqA13 ILE 83 HG13 0.03 0.29 -0.05 -0.04 1.21 1.44 2khqA13 ILE 83 HG23 0.09 0.00 -0.03 -0.04 0.93 0.94 2khqA13 ILE 83 HD13 0.01 -0.04 -0.06 -0.04 0.88 0.75 2khqA13 HIS 84 H 0.18 0.38 -0.44 -0.55 8.41 7.98 2khqA13 HIS 84 HA 0.04 0.01 0.41 -0.75 4.63 4.34 2khqA13 HIS 84 HB2 0.05 0.16 0.19 -0.04 3.26 3.63 2khqA13 HIS 84 HB3 0.07 0.14 0.11 -0.04 3.20 3.48 2khqA13 HIS 84 HD2 0.04 -0.03 0.04 -0.04 6.97 6.97 2khqA13 HIS 84 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.70 2khqA13 GLU 85 H 0.16 0.28 -0.45 -0.55 8.60 8.04 2khqA13 GLU 85 HA 0.04 0.14 0.72 -0.75 4.29 4.44 2khqA13 GLU 85 HB2 0.17 0.08 0.14 -0.04 2.09 2.44 2khqA13 GLU 85 HB3 0.11 -0.05 0.10 -0.04 1.99 2.11 2khqA13 GLU 85 HG2 0.14 -0.05 0.02 -0.04 2.34 2.41 2khqA13 GLU 85 HG3 0.10 -0.01 0.04 -0.04 2.34 2.43 2khqA13 GLY 86 H 0.06 0.24 -0.46 -0.55 8.43 7.73 2khqA13 GLY 86 HA2 0.03 0.11 0.27 -0.51 4.01 3.91 2khqA13 GLY 86 HA3 0.01 0.05 0.39 -0.51 4.01 3.94 2khqA13 TYR 87 H 0.17 0.54 -0.08 -0.55 8.29 8.36 2khqA13 TYR 87 HA -0.01 0.10 0.44 -0.75 4.56 4.34 2khqA13 TYR 87 HB2 0.01 0.10 0.09 -0.04 3.06 3.22 2khqA13 TYR 87 HB3 -0.05 -0.18 -0.01 -0.04 2.98 2.70 2khqA13 TYR 87 HD2 -0.01 0.03 -0.17 -0.04 7.15 6.96 2khqA13 TYR 87 HE2 0.01 -0.05 0.01 -0.04 6.85 6.77 2khqA13 VAL 88 H 0.15 0.08 -0.23 -0.55 8.24 7.69 2khqA13 VAL 88 HA 0.10 0.18 0.83 -0.75 4.13 4.48 2khqA13 VAL 88 HB 0.05 -0.06 -0.14 -0.04 2.12 1.93 2khqA13 VAL 88 HG13 0.12 -0.02 -0.24 -0.04 0.97 0.80 2khqA13 VAL 88 HG23 0.04 -0.02 0.00 -0.04 0.95 0.94 2khqA13 ILE 89 H 0.02 0.09 0.10 -0.55 8.25 7.90 2khqA13 ILE 89 HA 0.00 0.16 0.41 -0.75 4.18 4.00 2khqA13 ILE 89 HB -0.01 0.05 0.09 -0.04 1.89 1.98 2khqA13 ILE 89 HG12 -0.03 -0.01 -0.28 -0.04 1.49 1.13 2khqA13 ILE 89 HG13 -0.02 0.04 -0.01 -0.04 1.21 1.19 2khqA13 ILE 89 HG23 -0.03 -0.05 0.13 -0.04 0.93 0.95 2khqA13 ILE 89 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.79 2khqA13 LYS 90 H -0.04 0.13 0.08 -0.55 8.42 8.03 2khqA13 LYS 90 HA -0.04 0.24 0.67 -0.75 4.32 4.43 2khqA13 LYS 90 HB2 -0.08 -0.03 -0.08 -0.04 1.87 1.64 2khqA13 LYS 90 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.73 2khqA13 LYS 90 HG2 -0.03 0.23 -0.11 -0.04 1.46 1.50 2khqA13 LYS 90 HG3 -0.04 -0.09 -0.36 -0.04 1.46 0.93 2khqA13 LYS 90 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 2khqA13 LYS 90 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.49 2khqA13 LYS 90 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 2khqA13 LYS 90 HE3 -0.02 0.06 0.01 -0.04 2.99 2.99 2khqA13 ASN 91 H -0.10 0.18 0.09 -0.55 8.53 8.15 2khqA13 ASN 91 HA -0.49 0.21 0.56 -0.75 4.76 4.29 2khqA13 ASN 91 HB2 -0.16 0.03 0.10 -0.04 2.88 2.81 2khqA13 ASN 91 HB3 -0.42 -0.10 0.02 -0.04 2.79 2.25 2khqA13 ASN 91 HD21 -0.05 -0.00 -0.02 -0.04 7.03 6.91 2khqA13 ASN 91 HD22 -0.00 0.07 -0.07 -0.04 7.74 7.70 2khqA13 PRO 92 HA -0.19 0.08 0.53 -0.51 4.44 4.35 2khqA13 PRO 92 HB2 -0.49 -0.02 -0.16 -0.04 2.28 1.57 2khqA13 PRO 92 HB3 -0.22 0.01 -0.08 -0.04 2.02 1.69 2khqA13 PRO 92 HG2 -0.52 0.05 0.09 -0.04 2.03 1.61 2khqA13 PRO 92 HG3 -0.29 0.15 0.13 -0.04 2.03 1.97 2khqA13 PRO 92 HD2 -1.78 0.06 0.21 -0.04 3.68 2.12 2khqA13 PRO 92 HD3 -0.61 0.38 0.39 -0.04 3.65 3.77 2khqA13 THR 93 H -0.57 0.09 -0.55 -0.55 8.28 6.70 2khqA13 THR 93 HA -0.33 0.09 0.32 -0.75 4.39 3.72 2khqA13 THR 93 HB -0.19 0.07 -0.06 -0.04 4.32 4.10 2khqA13 THR 93 HG23 -0.01 0.02 0.05 -0.04 1.22 1.23 2khqA13 TYR 94 H 0.00 0.13 -0.98 -0.55 8.29 6.88 2khqA13 TYR 94 HA -0.04 0.11 0.41 -0.75 4.56 4.29 2khqA13 TYR 94 HB2 -0.07 0.08 0.08 -0.04 3.06 3.11 2khqA13 TYR 94 HB3 -0.06 -0.05 0.05 -0.04 2.98 2.88 2khqA13 TYR 94 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.96 2khqA13 TYR 94 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.76 2khqA13 LYS 95 H 0.16 0.27 -0.27 -0.55 8.42 8.02 2khqA13 LYS 95 HA -0.07 0.20 0.45 -0.75 4.32 4.15 2khqA13 LYS 95 HB2 0.23 -0.07 -0.01 -0.04 1.87 1.97 2khqA13 LYS 95 HB3 0.17 0.14 0.08 -0.04 1.79 2.14 2khqA13 LYS 95 HG2 0.12 -0.05 -0.05 -0.04 1.46 1.44 2khqA13 LYS 95 HG3 0.09 -0.05 0.14 -0.04 1.46 1.60 2khqA13 LYS 95 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 2khqA13 LYS 95 HD3 0.15 0.00 -0.06 -0.04 1.68 1.73 2khqA13 LYS 95 HE2 0.08 0.04 -0.02 -0.04 2.99 3.04 2khqA13 LYS 95 HE3 0.09 -0.02 -0.02 -0.04 2.99 3.00 2khqA13 ALA 96 H 0.04 0.41 -0.91 -0.55 8.40 7.40 2khqA13 ALA 96 HA 0.05 0.02 0.59 -0.75 4.34 4.23 2khqA13 ALA 96 HB3 0.22 0.01 0.09 -0.04 1.41 1.70 2khqA13 GLU 97 H 0.01 0.42 -0.03 -0.55 8.60 8.45 2khqA13 GLU 97 HA -0.08 0.18 0.54 -0.75 4.29 4.18 2khqA13 GLU 97 HB2 -0.19 -0.05 -0.06 -0.04 2.09 1.75 2khqA13 GLU 97 HB3 -0.26 0.03 -0.01 -0.04 1.99 1.71 2khqA13 GLU 97 HG2 -0.07 0.05 -0.10 -0.04 2.34 2.18 2khqA13 GLU 97 HG3 0.01 0.03 -0.15 -0.04 2.34 2.19 2khqA13 LEU 98 H -0.04 -0.01 -0.20 -0.55 8.37 7.56 2khqA13 LEU 98 HA -0.05 -0.02 0.22 -0.75 4.35 3.74 2khqA13 LEU 98 HB2 0.11 0.23 0.09 -0.04 1.64 2.04 2khqA13 LEU 98 HB3 -0.12 -0.06 -0.00 -0.04 1.64 1.42 2khqA13 LEU 98 HG -0.06 0.10 -0.44 -0.04 1.64 1.20 2khqA13 LEU 98 HD13 -0.27 0.00 -0.08 -0.04 0.93 0.54 2khqA13 LEU 98 HD23 -0.13 -0.03 -0.15 -0.04 0.89 0.54 2khqA13 HIS 99 H 0.10 0.08 -0.08 -0.55 8.41 7.97 2khqA13 HIS 99 HA 0.04 0.19 0.66 -0.75 4.63 4.76 2khqA13 HIS 99 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.30 2khqA13 HIS 99 HB3 -0.00 0.03 -0.05 -0.04 3.20 3.14 2khqA13 HIS 99 HD2 -0.02 -0.06 -0.04 -0.04 6.97 6.81 2khqA13 HIS 99 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.67 2khqA13 ALA 100 H 0.10 0.30 0.07 -0.55 8.40 8.33 2khqA13 ALA 100 HA 0.07 0.22 0.77 -0.75 4.34 4.65 2khqA13 ALA 100 HB3 0.12 -0.00 0.15 -0.04 1.41 1.64 2khqA13 SER 101 H 0.04 0.49 0.10 -0.55 8.46 8.55 2khqA13 SER 101 HA 0.04 -0.01 0.26 -0.75 4.49 4.02 2khqA13 SER 101 HB2 0.00 0.13 -0.01 -0.04 3.95 4.03 2khqA13 SER 101 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2khqA13 VAL 102 H 0.02 0.13 -0.54 -0.55 8.24 7.30 2khqA13 VAL 102 HA 0.00 0.13 0.51 -0.75 4.13 4.02 2khqA13 VAL 102 HB 0.01 -0.13 -0.02 -0.04 2.12 1.94 2khqA13 VAL 102 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2khqA13 VAL 102 HG23 -0.02 0.14 -0.15 -0.04 0.95 0.87 2khqA13 LEU 103 H 0.02 0.29 -0.15 -0.55 8.37 7.98 2khqA13 LEU 103 HA 0.01 0.23 0.78 -0.75 4.35 4.61 2khqA13 LEU 103 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2khqA13 LEU 103 HB3 -0.00 -0.01 0.15 -0.04 1.64 1.73 2khqA13 LEU 103 HG 0.01 -0.09 -0.12 -0.04 1.64 1.40 2khqA13 LEU 103 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 2khqA13 LEU 103 HD23 -0.00 0.05 -0.11 -0.04 0.89 0.79 2khqA13 GLU 104 H 0.03 0.11 -0.39 -0.55 8.60 7.80 2khqA13 GLU 104 HA 0.03 0.09 0.62 -0.75 4.29 4.28 2khqA13 GLU 104 HB2 0.03 0.07 0.03 -0.04 2.09 2.18 2khqA13 GLU 104 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 2khqA13 GLU 104 HG2 0.04 0.22 -0.13 -0.04 2.34 2.43 2khqA13 GLU 104 HG3 0.07 -0.06 -0.19 -0.04 2.34 2.12 2khqA13 HIS 105 H 0.05 0.14 0.09 -0.55 8.41 8.14 2khqA13 HIS 105 HA -0.09 0.20 0.97 -0.75 4.63 4.95 2khqA13 HIS 105 HB2 -0.07 0.05 -0.15 -0.04 3.26 3.05 2khqA13 HIS 105 HB3 -0.09 -0.06 0.08 -0.04 3.20 3.09 2khqA13 HIS 105 HD2 -0.17 0.02 0.01 -0.04 6.97 6.79 2khqA13 HIS 105 HE1 -0.64 -0.13 -0.04 -0.04 7.75 6.91 2khqA13 HIS 106 H -0.29 0.17 0.09 -0.55 8.41 7.83 2khqA13 HIS 106 HA -0.33 0.05 0.62 -0.75 4.63 4.22 2khqA13 HIS 106 HB2 -0.12 0.02 0.07 -0.04 3.26 3.19 2khqA13 HIS 106 HB3 -0.15 -0.01 0.07 -0.04 3.20 3.07 2khqA13 HIS 106 HD2 -0.13 0.27 -0.21 -0.04 6.97 6.86 2khqA13 HIS 106 HE1 -0.09 0.00 0.00 -0.04 7.75 7.62 2khqA13 HIS 107 H -0.22 0.08 0.14 -0.55 8.41 7.86 2khqA13 HIS 107 HA -0.17 0.07 0.35 -0.75 4.63 4.12 2khqA13 HIS 107 HB2 0.08 0.18 0.11 -0.04 3.26 3.59 2khqA13 HIS 107 HB3 0.07 -0.16 0.14 -0.04 3.20 3.20 2khqA13 HIS 107 HD2 0.01 0.02 -0.02 -0.04 6.97 6.94 2khqA13 HIS 107 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 2khqA13 HIS 108 H 0.06 0.09 0.16 -0.55 8.41 8.18 2khqA13 HIS 108 HA 0.08 0.15 0.52 -0.75 4.63 4.63 2khqA13 HIS 108 HB2 0.09 -0.05 0.09 -0.04 3.26 3.36 2khqA13 HIS 108 HB3 0.07 0.01 0.03 -0.04 3.20 3.26 2khqA13 HIS 108 HD2 0.05 0.01 0.01 -0.04 6.97 6.99 2khqA13 HIS 108 HE1 0.10 0.00 0.00 -0.04 7.75 7.81 2khqA13 HIS 109 H 0.29 -0.01 -0.07 -0.55 8.41 8.06 2khqA13 HIS 109 HA 0.11 0.04 0.57 -0.75 4.63 4.59 2khqA13 HIS 109 HB2 0.05 -0.01 0.08 -0.04 3.26 3.35 2khqA13 HIS 109 HB3 0.05 -0.02 0.10 -0.04 3.20 3.29 2khqA13 HIS 109 HD2 0.01 0.02 -0.31 -0.04 6.97 6.65 2khqA13 HIS 109 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2khqA13 HIS 110 H -0.11 0.10 0.08 -0.55 8.41 7.94 2khqA13 HIS 110 HA 0.06 0.13 0.42 -0.75 4.63 4.48 2khqA13 HIS 110 HB2 0.07 0.19 -0.48 -0.04 3.26 3.00 2khqA13 HIS 110 HB3 0.01 0.01 -0.05 -0.04 3.20 3.13 2khqA13 HIS 110 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 2khqA13 HIS 110 HE1 -0.06 -0.02 -0.00 -0.04 7.75 7.62