============================================================================= 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. TYR 7 0.840 -9.011 6.691 -2.214 -99.200 -91.000 TYR 10 0.840 3.424 7.904 -3.329 -99.200 -91.000 TYR 15 0.840 19.188 -1.540 0.621 -99.200 -91.000 TYR 20 0.840 16.012 -4.452 7.201 -99.200 -91.000 TRP 22 1.040 8.584 -3.074 7.936 -99.200 -91.000 TRP6 22 1.020 6.314 -3.355 8.508 -99.200 -91.000 TYR 24 0.840 2.887 -0.784 3.944 -99.200 -91.000 PHE 26 1.000 -2.189 2.971 3.000 -99.200 -91.000 HIS 33 0.900 -7.891 7.741 3.936 -99.200 -91.000 TYR 34 0.840 -6.054 5.152 7.592 -99.200 -91.000 TYR 60 0.840 -12.766 -4.344 4.379 -99.200 -91.000 HIS 76 0.900 5.227 -5.051 -10.000 -99.200 -91.000 TYR 78 0.840 -2.538 -8.153 -1.829 -99.200 -91.000 PHE 83 1.000 -0.446 -16.717 -8.099 -99.200 -91.000 TRP 84 1.040 -8.054 -17.552 -5.294 -99.200 -91.000 TRP6 84 1.020 -8.463 -15.942 -3.619 -99.200 -91.000 TRP 89 1.040 -1.845 -26.506 -13.591 -99.200 -91.000 TRP6 89 1.020 -3.545 -27.772 -14.631 -99.200 -91.000 PHE 95 1.000 -15.857 -25.764 -9.478 -99.200 -91.000 TYR 99 0.840 -13.617 -19.126 -8.210 -99.200 -91.000 TYR 106 0.840 -13.157 -5.123 -7.397 -99.200 -91.000 TYR 110 0.840 -7.331 -5.670 -9.316 -99.200 -91.000 PHE 112 1.000 -1.412 -6.076 -8.379 -99.200 -91.000 HIS 118 0.900 17.495 10.099 -7.883 -99.200 -91.000 PHE 123 1.000 1.820 13.714 -1.373 -99.200 -91.000 TYR 126 0.840 4.323 13.245 5.686 -99.200 -91.000 HIS 142 0.900 22.506 10.919 15.696 -99.200 -91.000 HIS 143 0.900 23.854 16.358 20.968 -99.200 -91.000 HIS 144 0.900 23.542 17.389 12.406 -99.200 -91.000 HIS 145 0.900 32.442 13.618 14.932 -99.200 -91.000 HIS 146 0.900 32.077 18.469 9.242 -99.200 -91.000 HIS 147 0.900 30.354 24.441 14.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq2A13 MET 1 HA 0.01 -0.02 0.11 -0.75 4.52 3.87 2kq2A13 MET 1 HB2 0.02 0.02 0.01 -0.04 2.15 2.16 2kq2A13 MET 1 HB3 0.02 0.00 -0.13 -0.04 2.03 1.87 2kq2A13 MET 1 HG2 0.01 0.02 0.06 -0.04 2.63 2.67 2kq2A13 MET 1 HG3 0.01 0.04 0.00 -0.04 2.56 2.57 2kq2A13 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.10 2kq2A13 ASP 2 H 0.00 0.10 -0.00 -0.55 8.40 7.96 2kq2A13 ASP 2 HA -0.00 0.18 0.71 -0.75 4.63 4.76 2kq2A13 ASP 2 HB2 -0.00 0.00 0.10 -0.04 2.71 2.77 2kq2A13 ASP 2 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.85 2kq2A13 ASP 3 H -0.01 0.66 -0.17 -0.55 8.40 8.34 2kq2A13 ASP 3 HA -0.03 0.06 0.93 -0.75 4.63 4.83 2kq2A13 ASP 3 HB2 -0.03 -0.06 -0.07 -0.04 2.71 2.52 2kq2A13 ASP 3 HB3 0.00 -0.01 -0.17 -0.04 2.70 2.49 2kq2A13 ARG 4 H -0.05 0.15 0.07 -0.55 8.46 8.07 2kq2A13 ARG 4 HA -0.09 0.26 0.76 -0.75 4.34 4.51 2kq2A13 ARG 4 HB2 -0.05 -0.03 -0.02 -0.04 1.90 1.76 2kq2A13 ARG 4 HB3 -0.06 0.08 0.09 -0.04 1.80 1.88 2kq2A13 ARG 4 HG2 -0.03 0.07 -0.18 -0.04 1.67 1.49 2kq2A13 ARG 4 HG3 -0.03 -0.07 -0.25 -0.04 1.67 1.27 2kq2A13 ARG 4 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.10 2kq2A13 ARG 4 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.16 2kq2A13 THR 5 H -0.11 -0.09 -0.06 -0.55 8.28 7.48 2kq2A13 THR 5 HA -0.11 0.09 0.49 -0.75 4.39 4.11 2kq2A13 THR 5 HB -0.09 0.11 0.07 -0.04 4.32 4.37 2kq2A13 THR 5 HG23 -0.04 -0.00 0.07 -0.04 1.22 1.20 2kq2A13 GLU 6 H -0.13 0.07 0.19 -0.55 8.60 8.19 2kq2A13 GLU 6 HA -0.31 0.08 0.58 -0.75 4.29 3.89 2kq2A13 GLU 6 HB2 -0.10 0.34 0.16 -0.04 2.09 2.45 2kq2A13 GLU 6 HB3 -0.11 -0.02 0.24 -0.04 1.99 2.05 2kq2A13 GLU 6 HG2 -0.08 -0.14 0.19 -0.04 2.34 2.26 2kq2A13 GLU 6 HG3 -0.07 -0.00 -0.04 -0.04 2.34 2.19 2kq2A13 TYR 7 H -0.24 0.20 0.21 -0.55 8.29 7.92 2kq2A13 TYR 7 HA -0.09 0.05 0.50 -0.75 4.56 4.26 2kq2A13 TYR 7 HB2 -0.04 -0.02 0.07 -0.04 3.06 3.02 2kq2A13 TYR 7 HB3 -0.03 -0.02 -0.02 -0.04 2.98 2.87 2kq2A13 TYR 7 HD2 -0.09 -0.02 -0.07 -0.04 7.15 6.93 2kq2A13 TYR 7 HE2 -0.14 0.02 -0.07 -0.04 6.85 6.62 2kq2A13 ASP 8 H -0.02 0.50 0.38 -0.55 8.40 8.72 2kq2A13 ASP 8 HA -0.13 0.09 1.03 -0.75 4.63 4.86 2kq2A13 ASP 8 HB2 -0.12 0.08 0.02 -0.04 2.71 2.65 2kq2A13 ASP 8 HB3 -0.32 -0.08 0.11 -0.04 2.70 2.37 2kq2A13 VAL 9 H -0.26 0.28 0.20 -0.55 8.24 7.90 2kq2A13 VAL 9 HA -0.29 0.20 1.24 -0.75 4.13 4.52 2kq2A13 VAL 9 HB -0.25 -0.01 -0.03 -0.04 2.12 1.79 2kq2A13 VAL 9 HG13 0.16 -0.02 -0.22 -0.04 0.97 0.85 2kq2A13 VAL 9 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.89 2kq2A13 TYR 10 H -0.21 0.79 0.40 -0.55 8.29 8.72 2kq2A13 TYR 10 HA -0.02 0.18 0.95 -0.75 4.56 4.92 2kq2A13 TYR 10 HB2 0.01 0.02 0.11 -0.04 3.06 3.16 2kq2A13 TYR 10 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.91 2kq2A13 TYR 10 HD2 0.06 0.06 -0.09 -0.04 7.15 7.14 2kq2A13 TYR 10 HE2 0.09 0.01 -0.09 -0.04 6.85 6.82 2kq2A13 THR 11 H 0.10 0.20 0.12 -0.55 8.28 8.16 2kq2A13 THR 11 HA -0.17 0.32 1.01 -0.75 4.39 4.80 2kq2A13 THR 11 HB -0.07 0.02 -0.02 -0.04 4.32 4.21 2kq2A13 THR 11 HG23 0.04 -0.00 0.09 -0.04 1.22 1.31 2kq2A13 ASP 12 H -0.07 0.36 0.17 -0.55 8.40 8.32 2kq2A13 ASP 12 HA -0.00 0.09 0.78 -0.75 4.63 4.74 2kq2A13 ASP 12 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 2kq2A13 ASP 12 HB3 -0.02 0.03 0.03 -0.04 2.70 2.71 2kq2A13 GLY 13 H 0.02 0.14 0.21 -0.55 8.43 8.26 2kq2A13 GLY 13 HA2 0.12 0.49 0.72 -0.51 4.01 4.83 2kq2A13 GLY 13 HA3 0.08 0.01 0.46 -0.51 4.01 4.05 2kq2A13 SER 14 H 0.02 0.08 0.04 -0.55 8.46 8.06 2kq2A13 SER 14 HA -0.08 0.09 0.61 -0.75 4.49 4.36 2kq2A13 SER 14 HB2 -0.05 -0.05 0.12 -0.04 3.95 3.93 2kq2A13 SER 14 HB3 -0.04 0.00 0.17 -0.04 3.93 4.02 2kq2A13 TYR 15 H 0.03 0.18 0.23 -0.55 8.29 8.18 2kq2A13 TYR 15 HA 0.10 0.13 0.44 -0.75 4.56 4.48 2kq2A13 TYR 15 HB2 0.11 -0.04 -0.46 -0.04 3.06 2.63 2kq2A13 TYR 15 HB3 0.20 -0.03 -0.07 -0.04 2.98 3.04 2kq2A13 TYR 15 HD2 0.05 0.01 -0.03 -0.04 7.15 7.13 2kq2A13 TYR 15 HE2 0.02 0.01 0.01 -0.04 6.85 6.84 2kq2A13 VAL 16 H 0.12 0.83 0.32 -0.55 8.24 8.96 2kq2A13 VAL 16 HA 0.01 0.11 0.96 -0.75 4.13 4.46 2kq2A13 VAL 16 HB -0.01 0.08 -0.06 -0.04 2.12 2.09 2kq2A13 VAL 16 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 2kq2A13 VAL 16 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.85 2kq2A13 ASN 17 H 0.04 0.20 0.14 -0.55 8.53 8.35 2kq2A13 ASN 17 HA 0.03 0.05 0.32 -0.75 4.76 4.40 2kq2A13 ASN 17 HB2 0.01 0.20 -0.10 -0.04 2.88 2.94 2kq2A13 ASN 17 HB3 0.01 0.03 0.24 -0.04 2.79 3.03 2kq2A13 ASN 17 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 2kq2A13 ASN 17 HD22 0.00 0.02 0.06 -0.04 7.74 7.77 2kq2A13 GLY 18 H 0.15 0.05 -0.47 -0.55 8.43 7.61 2kq2A13 GLY 18 HA2 0.13 -0.01 0.18 -0.51 4.01 3.80 2kq2A13 GLY 18 HA3 0.06 0.16 0.54 -0.51 4.01 4.26 2kq2A13 GLN 19 H 0.09 0.41 -0.57 -0.55 8.47 7.86 2kq2A13 GLN 19 HA -0.03 0.14 0.97 -0.75 4.36 4.69 2kq2A13 GLN 19 HB2 -0.00 0.11 0.12 -0.04 2.15 2.34 2kq2A13 GLN 19 HB3 -0.07 0.03 0.01 -0.04 2.02 1.96 2kq2A13 GLN 19 HG2 -0.00 0.04 -0.27 -0.04 2.40 2.13 2kq2A13 GLN 19 HG3 -0.03 0.02 -0.02 -0.04 2.39 2.33 2kq2A13 GLN 19 HE21 -0.01 0.18 -0.30 -0.04 6.97 6.80 2kq2A13 GLN 19 HE22 -0.05 -0.07 0.03 -0.04 7.69 7.57 2kq2A13 TYR 20 H -0.25 0.17 0.16 -0.55 8.29 7.82 2kq2A13 TYR 20 HA 0.16 0.10 0.75 -0.75 4.56 4.81 2kq2A13 TYR 20 HB2 0.16 0.10 0.04 -0.04 3.06 3.32 2kq2A13 TYR 20 HB3 0.13 -0.02 -0.01 -0.04 2.98 3.04 2kq2A13 TYR 20 HD2 0.08 0.07 -0.21 -0.04 7.15 7.04 2kq2A13 TYR 20 HE2 0.07 -0.06 -0.00 -0.04 6.85 6.82 2kq2A13 ALA 21 H 0.29 0.25 0.05 -0.55 8.40 8.44 2kq2A13 ALA 21 HA 0.24 0.00 0.57 -0.75 4.34 4.40 2kq2A13 ALA 21 HB3 -0.01 0.06 -0.08 -0.04 1.41 1.34 2kq2A13 TRP 22 H -0.14 0.73 0.31 -0.55 7.97 8.32 2kq2A13 TRP 22 HA -0.04 0.34 0.95 -0.75 4.62 5.12 2kq2A13 TRP 22 HB2 -0.07 -0.01 -0.01 -0.04 3.23 3.09 2kq2A13 TRP 22 HB3 0.02 0.01 -0.07 -0.04 3.23 3.15 2kq2A13 TRP 22 HD1 0.15 -0.16 -0.38 -0.04 7.22 6.79 2kq2A13 TRP 22 HE1 0.10 0.46 -0.34 -0.04 10.20 10.37 2kq2A13 TRP 22 HE3 0.21 0.01 -0.20 -0.04 7.59 7.57 2kq2A13 TRP 22 HZ2 0.07 0.08 0.05 -0.04 7.44 7.61 2kq2A13 TRP 22 HZ3 0.28 -0.08 -0.09 -0.04 7.13 7.20 2kq2A13 TRP 22 HH2 0.09 -0.06 0.02 -0.04 7.19 7.20 2kq2A13 ALA 23 H -0.04 0.58 0.32 -0.55 8.40 8.72 2kq2A13 ALA 23 HA -0.10 0.16 1.09 -0.75 4.34 4.74 2kq2A13 ALA 23 HB3 -0.07 0.00 -0.00 -0.04 1.41 1.30 2kq2A13 TYR 24 H 0.15 0.73 0.43 -0.55 8.29 9.05 2kq2A13 TYR 24 HA -0.04 0.26 1.20 -0.75 4.56 5.23 2kq2A13 TYR 24 HB2 0.15 -0.03 0.08 -0.04 3.06 3.22 2kq2A13 TYR 24 HB3 -0.30 0.02 -0.02 -0.04 2.98 2.64 2kq2A13 TYR 24 HD2 0.04 0.04 -0.09 -0.04 7.15 7.10 2kq2A13 TYR 24 HE2 0.36 0.01 -0.12 -0.04 6.85 7.06 2kq2A13 ALA 25 H -0.07 0.88 0.34 -0.55 8.40 9.00 2kq2A13 ALA 25 HA 0.18 0.24 1.07 -0.75 4.34 5.07 2kq2A13 ALA 25 HB3 0.24 -0.03 0.05 -0.04 1.41 1.62 2kq2A13 PHE 26 H 0.37 0.80 0.29 -0.55 8.34 9.25 2kq2A13 PHE 26 HA 0.03 0.16 1.06 -0.75 4.62 5.12 2kq2A13 PHE 26 HB2 0.24 -0.10 0.25 -0.04 3.15 3.50 2kq2A13 PHE 26 HB3 0.12 0.07 0.03 -0.04 3.06 3.24 2kq2A13 PHE 26 HD2 0.10 0.06 -0.13 -0.04 7.28 7.28 2kq2A13 PHE 26 HE2 -0.01 -0.00 -0.14 -0.04 7.38 7.18 2kq2A13 PHE 26 HZ -0.18 -0.04 -0.17 -0.04 7.32 6.89 2kq2A13 VAL 27 H -0.06 0.63 0.40 -0.55 8.24 8.66 2kq2A13 VAL 27 HA -0.04 0.16 1.06 -0.75 4.13 4.56 2kq2A13 VAL 27 HB -0.40 -0.05 -0.12 -0.04 2.12 1.52 2kq2A13 VAL 27 HG13 -0.35 -0.01 0.05 -0.04 0.97 0.62 2kq2A13 VAL 27 HG23 -1.00 0.01 -0.25 -0.04 0.95 -0.33 2kq2A13 LYS 28 H -0.04 0.84 0.34 -0.55 8.42 9.01 2kq2A13 LYS 28 HA -0.01 0.12 0.70 -0.75 4.32 4.38 2kq2A13 LYS 28 HB2 0.09 0.08 -0.01 -0.04 1.87 1.99 2kq2A13 LYS 28 HB3 0.24 0.04 -0.15 -0.04 1.79 1.88 2kq2A13 LYS 28 HG2 -0.02 0.05 -0.09 -0.04 1.46 1.35 2kq2A13 LYS 28 HG3 0.07 -0.01 0.00 -0.04 1.46 1.48 2kq2A13 LYS 28 HD2 0.03 -0.09 -0.41 -0.04 1.69 1.18 2kq2A13 LYS 28 HD3 0.05 0.08 -0.14 -0.04 1.68 1.63 2kq2A13 LYS 28 HE2 0.12 0.06 -0.10 -0.04 2.99 3.03 2kq2A13 LYS 28 HE3 0.06 -0.06 -0.17 -0.04 2.99 2.78 2kq2A13 ASP 29 H -0.05 0.26 0.08 -0.55 8.40 8.14 2kq2A13 ASP 29 HA -0.02 0.04 0.34 -0.75 4.63 4.24 2kq2A13 ASP 29 HB2 -0.02 -0.05 -0.11 -0.04 2.71 2.49 2kq2A13 ASP 29 HB3 0.00 0.19 -0.10 -0.04 2.70 2.75 2kq2A13 GLY 30 H -0.06 0.01 -0.75 -0.55 8.43 7.08 2kq2A13 GLY 30 HA2 0.19 -0.07 0.24 -0.51 4.01 3.86 2kq2A13 GLY 30 HA3 0.13 0.20 0.78 -0.51 4.01 4.61 2kq2A13 LYS 31 H 0.00 0.52 -0.15 -0.55 8.42 8.23 2kq2A13 LYS 31 HA 0.05 0.14 0.82 -0.75 4.32 4.58 2kq2A13 LYS 31 HB2 0.03 0.11 0.00 -0.04 1.87 1.97 2kq2A13 LYS 31 HB3 0.03 0.01 0.03 -0.04 1.79 1.81 2kq2A13 LYS 31 HG2 0.03 0.01 -0.23 -0.04 1.46 1.23 2kq2A13 LYS 31 HG3 0.02 0.02 -0.06 -0.04 1.46 1.40 2kq2A13 LYS 31 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2kq2A13 LYS 31 HD3 0.04 0.04 -0.09 -0.04 1.68 1.63 2kq2A13 LYS 31 HE2 0.03 0.02 -0.10 -0.04 2.99 2.90 2kq2A13 LYS 31 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 2kq2A13 VAL 32 H 0.03 0.16 0.12 -0.55 8.24 8.00 2kq2A13 VAL 32 HA 0.06 0.06 0.68 -0.75 4.13 4.19 2kq2A13 VAL 32 HB 0.09 0.03 0.10 -0.04 2.12 2.30 2kq2A13 VAL 32 HG13 0.23 -0.01 -0.25 -0.04 0.97 0.91 2kq2A13 VAL 32 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.89 2kq2A13 HIS 33 H 0.16 0.62 0.50 -0.55 8.41 9.15 2kq2A13 HIS 33 HA -0.14 0.14 0.67 -0.75 4.63 4.55 2kq2A13 HIS 33 HB2 -0.02 -0.03 -0.02 -0.04 3.26 3.15 2kq2A13 HIS 33 HB3 0.03 0.02 0.02 -0.04 3.20 3.23 2kq2A13 HIS 33 HD2 -0.04 -0.06 -0.15 -0.04 6.97 6.68 2kq2A13 HIS 33 HE1 -0.12 0.02 -0.02 -0.04 7.75 7.60 2kq2A13 TYR 34 H 0.27 0.40 0.28 -0.55 8.29 8.69 2kq2A13 TYR 34 HA 0.01 0.15 0.53 -0.75 4.56 4.50 2kq2A13 TYR 34 HB2 -0.04 -0.08 -0.02 -0.04 3.06 2.87 2kq2A13 TYR 34 HB3 0.08 -0.02 -0.06 -0.04 2.98 2.94 2kq2A13 TYR 34 HD2 -0.21 -0.06 -0.01 -0.04 7.15 6.83 2kq2A13 TYR 34 HE2 -0.17 -0.02 -0.01 -0.04 6.85 6.61 2kq2A13 GLU 35 H 0.28 0.30 0.16 -0.55 8.60 8.79 2kq2A13 GLU 35 HA 0.27 0.27 0.88 -0.75 4.29 4.95 2kq2A13 GLU 35 HB2 0.13 0.02 0.06 -0.04 2.09 2.26 2kq2A13 GLU 35 HB3 0.27 -0.01 -0.07 -0.04 1.99 2.14 2kq2A13 GLU 35 HG2 0.17 -0.02 -0.06 -0.04 2.34 2.39 2kq2A13 GLU 35 HG3 0.12 0.03 0.01 -0.04 2.34 2.45 2kq2A13 ASP 36 H 0.15 0.56 0.35 -0.55 8.40 8.91 2kq2A13 ASP 36 HA 0.03 0.09 0.44 -0.75 4.63 4.44 2kq2A13 ASP 36 HB2 0.09 0.11 -0.12 -0.04 2.71 2.74 2kq2A13 ASP 36 HB3 0.11 -0.08 0.00 -0.04 2.70 2.69 2kq2A13 ALA 37 H -0.08 0.27 0.20 -0.55 8.40 8.25 2kq2A13 ALA 37 HA -0.20 0.12 1.09 -0.75 4.34 4.60 2kq2A13 ALA 37 HB3 -0.12 0.02 -0.15 -0.04 1.41 1.13 2kq2A13 ASP 38 H -0.70 0.74 0.44 -0.55 8.40 8.34 2kq2A13 ASP 38 HA -0.35 0.18 0.86 -0.75 4.63 4.58 2kq2A13 ASP 38 HB2 -0.75 -0.07 -0.07 -0.04 2.71 1.78 2kq2A13 ASP 38 HB3 -1.69 0.05 0.08 -0.04 2.70 1.09 2kq2A13 VAL 39 H -0.18 0.21 0.27 -0.55 8.24 7.98 2kq2A13 VAL 39 HA -0.01 0.06 1.02 -0.75 4.13 4.44 2kq2A13 VAL 39 HB -0.04 -0.02 0.14 -0.04 2.12 2.16 2kq2A13 VAL 39 HG13 -0.09 0.03 -0.23 -0.04 0.97 0.64 2kq2A13 VAL 39 HG23 -0.03 0.01 0.00 -0.04 0.95 0.90 2kq2A13 GLY 40 H 0.16 0.19 0.09 -0.55 8.43 8.31 2kq2A13 GLY 40 HA2 0.25 -0.03 0.39 -0.51 4.01 4.11 2kq2A13 GLY 40 HA3 0.23 0.12 0.40 -0.51 4.01 4.25 2kq2A13 LYS 41 H 0.58 0.16 0.03 -0.55 8.42 8.64 2kq2A13 LYS 41 HA -0.00 0.23 0.92 -0.75 4.32 4.72 2kq2A13 LYS 41 HB2 -0.28 -0.02 0.16 -0.04 1.87 1.69 2kq2A13 LYS 41 HB3 -0.16 0.02 0.04 -0.04 1.79 1.65 2kq2A13 LYS 41 HG2 -0.22 0.05 -0.11 -0.04 1.46 1.14 2kq2A13 LYS 41 HG3 0.26 -0.07 -0.37 -0.04 1.46 1.24 2kq2A13 LYS 41 HD2 -0.07 0.06 -0.10 -0.04 1.69 1.54 2kq2A13 LYS 41 HD3 -0.79 -0.03 -0.05 -0.04 1.68 0.77 2kq2A13 LYS 41 HE2 -0.26 -0.01 -0.01 -0.04 2.99 2.66 2kq2A13 LYS 41 HE3 -0.18 0.01 -0.04 -0.04 2.99 2.74 2kq2A13 ASN 42 H 0.04 0.32 -0.03 -0.55 8.53 8.32 2kq2A13 ASN 42 HA 0.02 0.29 0.91 -0.75 4.76 5.22 2kq2A13 ASN 42 HB2 0.07 -0.01 0.01 -0.04 2.88 2.91 2kq2A13 ASN 42 HB3 0.04 -0.04 0.09 -0.04 2.79 2.83 2kq2A13 ASN 42 HD21 0.13 0.04 -0.20 -0.04 7.03 6.96 2kq2A13 ASN 42 HD22 0.12 0.05 -0.11 -0.04 7.74 7.75 2kq2A13 PRO 43 HA -0.02 0.12 0.39 -0.51 4.44 4.42 2kq2A13 PRO 43 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.28 2kq2A13 PRO 43 HB3 -0.01 0.07 0.11 -0.04 2.02 2.14 2kq2A13 PRO 43 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2kq2A13 PRO 43 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 2kq2A13 PRO 43 HD2 0.01 0.11 0.26 -0.04 3.68 4.03 2kq2A13 PRO 43 HD3 -0.01 0.21 0.17 -0.04 3.65 3.98 2kq2A13 ALA 44 H 0.02 0.14 -0.27 -0.55 8.40 7.74 2kq2A13 ALA 44 HA 0.02 0.12 0.48 -0.75 4.34 4.20 2kq2A13 ALA 44 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2kq2A13 ALA 45 H 0.03 0.28 -0.45 -0.55 8.40 7.71 2kq2A13 ALA 45 HA 0.09 0.20 0.35 -0.75 4.34 4.22 2kq2A13 ALA 45 HB3 0.11 0.03 0.10 -0.04 1.41 1.62 2kq2A13 ALA 46 H 0.00 0.23 -0.83 -0.55 8.40 7.25 2kq2A13 ALA 46 HA -0.05 0.10 0.52 -0.75 4.34 4.16 2kq2A13 ALA 46 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 2kq2A13 THR 47 H 0.02 0.23 -0.11 -0.55 8.28 7.87 2kq2A13 THR 47 HA 0.02 0.14 0.65 -0.75 4.39 4.45 2kq2A13 THR 47 HB 0.02 0.07 0.10 -0.04 4.32 4.47 2kq2A13 THR 47 HG23 0.02 -0.00 0.01 -0.04 1.22 1.20 2kq2A13 MET 48 H 0.05 0.25 -0.14 -0.55 8.47 8.08 2kq2A13 MET 48 HA 0.05 0.14 0.91 -0.75 4.52 4.87 2kq2A13 MET 48 HB2 0.06 0.02 0.09 -0.04 2.15 2.27 2kq2A13 MET 48 HB3 0.04 0.01 -0.03 -0.04 2.03 2.01 2kq2A13 MET 48 HG2 0.05 0.11 0.16 -0.04 2.63 2.90 2kq2A13 MET 48 HG3 0.07 -0.01 0.14 -0.04 2.56 2.72 2kq2A13 MET 48 HE3 0.05 0.00 0.02 -0.04 2.10 2.13 2kq2A13 ARG 49 H 0.09 0.03 -0.06 -0.55 8.46 7.97 2kq2A13 ARG 49 HA 0.22 0.27 0.81 -0.75 4.34 4.90 2kq2A13 ARG 49 HB2 0.57 -0.10 0.08 -0.04 1.90 2.41 2kq2A13 ARG 49 HB3 0.28 0.34 0.03 -0.04 1.80 2.40 2kq2A13 ARG 49 HG2 0.09 0.05 -0.26 -0.04 1.67 1.51 2kq2A13 ARG 49 HG3 0.14 -0.30 -0.12 -0.04 1.67 1.34 2kq2A13 ARG 49 HD2 0.04 -0.12 -0.06 -0.04 3.22 3.04 2kq2A13 ARG 49 HD3 -0.06 0.29 0.03 -0.04 3.22 3.45 2kq2A13 ASN 50 H 0.08 0.04 0.12 -0.55 8.53 8.23 2kq2A13 ASN 50 HA 0.04 0.07 0.40 -0.75 4.76 4.52 2kq2A13 ASN 50 HB2 0.05 0.29 0.04 -0.04 2.88 3.21 2kq2A13 ASN 50 HB3 0.02 0.00 0.06 -0.04 2.79 2.84 2kq2A13 ASN 50 HD21 0.03 0.06 -0.11 -0.04 7.03 6.97 2kq2A13 ASN 50 HD22 0.03 0.02 -0.10 -0.04 7.74 7.65 2kq2A13 VAL 51 H 0.16 0.57 -0.94 -0.55 8.24 7.48 2kq2A13 VAL 51 HA 0.03 0.07 0.35 -0.75 4.13 3.83 2kq2A13 VAL 51 HB 0.28 0.01 -0.08 -0.04 2.12 2.29 2kq2A13 VAL 51 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 2kq2A13 VAL 51 HG23 0.30 0.10 0.01 -0.04 0.95 1.32 2kq2A13 ALA 52 H 0.05 0.06 -0.60 -0.55 8.40 7.37 2kq2A13 ALA 52 HA -0.02 0.05 0.30 -0.75 4.34 3.92 2kq2A13 ALA 52 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 2kq2A13 GLY 53 H -0.02 0.53 -0.33 -0.55 8.43 8.07 2kq2A13 GLY 53 HA2 -0.02 0.08 0.49 -0.51 4.01 4.05 2kq2A13 GLY 53 HA3 -0.04 0.11 0.30 -0.51 4.01 3.87 2kq2A13 GLU 54 H -0.11 0.28 -0.12 -0.55 8.60 8.10 2kq2A13 GLU 54 HA -0.41 0.11 0.48 -0.75 4.29 3.71 2kq2A13 GLU 54 HB2 -0.15 0.11 0.17 -0.04 2.09 2.18 2kq2A13 GLU 54 HB3 -0.38 -0.01 -0.04 -0.04 1.99 1.51 2kq2A13 GLU 54 HG2 -0.15 0.02 -0.01 -0.04 2.34 2.15 2kq2A13 GLU 54 HG3 -0.52 0.04 0.01 -0.04 2.34 1.82 2kq2A13 ILE 55 H -0.14 0.51 -0.05 -0.55 8.25 8.02 2kq2A13 ILE 55 HA -0.11 0.07 0.39 -0.75 4.18 3.77 2kq2A13 ILE 55 HB -0.13 0.00 -0.02 -0.04 1.89 1.70 2kq2A13 ILE 55 HG12 -0.09 0.08 0.04 -0.04 1.49 1.48 2kq2A13 ILE 55 HG13 -0.07 0.12 -0.05 -0.04 1.21 1.16 2kq2A13 ILE 55 HG23 -0.26 0.01 -0.07 -0.04 0.93 0.58 2kq2A13 ILE 55 HD13 -0.07 -0.02 -0.08 -0.04 0.88 0.67 2kq2A13 ALA 56 H -0.08 0.36 -0.37 -0.55 8.40 7.77 2kq2A13 ALA 56 HA -0.10 0.04 0.51 -0.75 4.34 4.02 2kq2A13 ALA 56 HB3 0.02 0.06 0.12 -0.04 1.41 1.57 2kq2A13 ALA 57 H -0.08 0.39 -0.31 -0.55 8.40 7.86 2kq2A13 ALA 57 HA 0.26 0.02 0.41 -0.75 4.34 4.28 2kq2A13 ALA 57 HB3 -0.11 0.07 0.12 -0.04 1.41 1.45 2kq2A13 ALA 58 H -0.17 0.32 -0.42 -0.55 8.40 7.59 2kq2A13 ALA 58 HA -0.13 0.06 0.44 -0.75 4.34 3.96 2kq2A13 ALA 58 HB3 -0.11 0.06 0.05 -0.04 1.41 1.36 2kq2A13 LEU 59 H -0.10 0.36 -0.30 -0.55 8.37 7.78 2kq2A13 LEU 59 HA -0.04 0.03 0.42 -0.75 4.35 4.01 2kq2A13 LEU 59 HB2 -0.11 0.01 0.13 -0.04 1.64 1.63 2kq2A13 LEU 59 HB3 -0.34 0.20 0.19 -0.04 1.64 1.66 2kq2A13 LEU 59 HG -0.20 -0.00 -0.16 -0.04 1.64 1.24 2kq2A13 LEU 59 HD13 0.00 -0.01 0.02 -0.04 0.93 0.89 2kq2A13 LEU 59 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.69 2kq2A13 TYR 60 H -0.11 0.47 -0.14 -0.55 8.29 7.96 2kq2A13 TYR 60 HA 0.04 0.04 0.45 -0.75 4.56 4.33 2kq2A13 TYR 60 HB2 -0.01 0.13 0.13 -0.04 3.06 3.28 2kq2A13 TYR 60 HB3 0.01 -0.02 0.04 -0.04 2.98 2.98 2kq2A13 TYR 60 HD2 -0.00 -0.01 -0.05 -0.04 7.15 7.05 2kq2A13 TYR 60 HE2 -0.00 -0.03 -0.06 -0.04 6.85 6.71 2kq2A13 ALA 61 H 0.07 0.40 -0.37 -0.55 8.40 7.95 2kq2A13 ALA 61 HA 0.06 0.03 0.46 -0.75 4.34 4.15 2kq2A13 ALA 61 HB3 -0.14 0.06 0.09 -0.04 1.41 1.38 2kq2A13 VAL 62 H 0.04 0.45 -0.25 -0.55 8.24 7.94 2kq2A13 VAL 62 HA 0.10 0.04 0.42 -0.75 4.13 3.93 2kq2A13 VAL 62 HB 0.10 0.20 0.15 -0.04 2.12 2.53 2kq2A13 VAL 62 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.89 2kq2A13 VAL 62 HG23 0.05 0.09 0.01 -0.04 0.95 1.06 2kq2A13 LYS 63 H 0.13 0.37 -0.29 -0.55 8.42 8.08 2kq2A13 LYS 63 HA 0.29 0.04 0.42 -0.75 4.32 4.32 2kq2A13 LYS 63 HB2 0.15 -0.01 0.12 -0.04 1.87 2.09 2kq2A13 LYS 63 HB3 0.16 0.19 0.17 -0.04 1.79 2.28 2kq2A13 LYS 63 HG2 0.14 0.01 -0.14 -0.04 1.46 1.42 2kq2A13 LYS 63 HG3 0.18 -0.02 0.06 -0.04 1.46 1.63 2kq2A13 LYS 63 HD2 0.12 -0.03 0.01 -0.04 1.69 1.75 2kq2A13 LYS 63 HD3 0.16 0.01 0.00 -0.04 1.68 1.81 2kq2A13 LYS 63 HE2 0.09 0.01 -0.02 -0.04 2.99 3.03 2kq2A13 LYS 63 HE3 0.08 -0.00 0.00 -0.04 2.99 3.02 2kq2A13 LYS 64 H 0.12 0.41 -0.20 -0.55 8.42 8.20 2kq2A13 LYS 64 HA 0.08 0.05 0.57 -0.75 4.32 4.27 2kq2A13 LYS 64 HB2 0.08 0.00 0.12 -0.04 1.87 2.04 2kq2A13 LYS 64 HB3 0.10 0.12 0.14 -0.04 1.79 2.10 2kq2A13 LYS 64 HG2 0.06 -0.02 -0.09 -0.04 1.46 1.37 2kq2A13 LYS 64 HG3 0.05 -0.03 0.07 -0.04 1.46 1.51 2kq2A13 LYS 64 HD2 0.06 -0.02 0.00 -0.04 1.69 1.68 2kq2A13 LYS 64 HD3 0.08 0.03 -0.02 -0.04 1.68 1.72 2kq2A13 LYS 64 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2kq2A13 LYS 64 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2kq2A13 ALA 65 H 0.10 0.50 -0.23 -0.55 8.40 8.22 2kq2A13 ALA 65 HA 0.05 -0.02 0.31 -0.75 4.34 3.93 2kq2A13 ALA 65 HB3 0.09 0.07 0.07 -0.04 1.41 1.60 2kq2A13 SER 66 H 0.03 0.32 -0.55 -0.55 8.46 7.71 2kq2A13 SER 66 HA -0.05 0.06 0.46 -0.75 4.49 4.20 2kq2A13 SER 66 HB2 -0.04 0.04 0.15 -0.04 3.95 4.06 2kq2A13 SER 66 HB3 0.05 0.08 0.09 -0.04 3.93 4.10 2kq2A13 GLN 67 H 0.03 0.51 -0.22 -0.55 8.47 8.24 2kq2A13 GLN 67 HA 0.01 0.04 0.39 -0.75 4.36 4.04 2kq2A13 GLN 67 HB2 0.02 0.14 0.13 -0.04 2.15 2.40 2kq2A13 GLN 67 HB3 0.02 -0.06 0.08 -0.04 2.02 2.01 2kq2A13 GLN 67 HG2 0.03 -0.05 0.05 -0.04 2.40 2.39 2kq2A13 GLN 67 HG3 0.04 0.06 0.14 -0.04 2.39 2.59 2kq2A13 GLN 67 HE21 0.04 -0.01 0.03 -0.04 6.97 6.98 2kq2A13 GLN 67 HE22 0.03 -0.05 0.02 -0.04 7.69 7.66 2kq2A13 LEU 68 H -0.00 0.22 -0.27 -0.55 8.37 7.77 2kq2A13 LEU 68 HA -0.02 0.09 0.60 -0.75 4.35 4.26 2kq2A13 LEU 68 HB2 -0.04 0.03 0.07 -0.04 1.64 1.65 2kq2A13 LEU 68 HB3 -0.06 0.01 0.02 -0.04 1.64 1.56 2kq2A13 LEU 68 HG -0.02 -0.02 -0.03 -0.04 1.64 1.54 2kq2A13 LEU 68 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.75 2kq2A13 LEU 68 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.78 2kq2A13 GLY 69 H -0.03 0.28 -0.25 -0.55 8.43 7.89 2kq2A13 GLY 69 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 2kq2A13 GLY 69 HA3 -0.04 0.02 0.49 -0.51 4.01 3.97 2kq2A13 VAL 70 H -0.06 0.37 0.09 -0.55 8.24 8.09 2kq2A13 VAL 70 HA -0.08 0.16 0.85 -0.75 4.13 4.30 2kq2A13 VAL 70 HB -0.17 -0.15 0.16 -0.04 2.12 1.91 2kq2A13 VAL 70 HG13 -0.14 0.05 -0.30 -0.04 0.97 0.54 2kq2A13 VAL 70 HG23 -0.18 0.01 -0.11 -0.04 0.95 0.64 2kq2A13 LYS 71 H -0.08 0.08 0.23 -0.55 8.42 8.09 2kq2A13 LYS 71 HA -0.04 0.26 1.06 -0.75 4.32 4.84 2kq2A13 LYS 71 HB2 -0.08 0.06 0.12 -0.04 1.87 1.93 2kq2A13 LYS 71 HB3 -0.08 0.15 0.02 -0.04 1.79 1.84 2kq2A13 LYS 71 HG2 -0.07 -0.05 -0.01 -0.04 1.46 1.29 2kq2A13 LYS 71 HG3 -0.06 -0.08 -0.17 -0.04 1.46 1.11 2kq2A13 LYS 71 HD2 -0.06 -0.10 -0.08 -0.04 1.69 1.41 2kq2A13 LYS 71 HD3 -0.07 -0.01 -0.16 -0.04 1.68 1.40 2kq2A13 LYS 71 HE2 -0.10 0.49 0.02 -0.04 2.99 3.35 2kq2A13 LYS 71 HE3 -0.07 -0.06 -0.04 -0.04 2.99 2.78 2kq2A13 ILE 72 H -0.03 0.66 0.38 -0.55 8.25 8.71 2kq2A13 ILE 72 HA 0.00 0.48 0.88 -0.75 4.18 4.78 2kq2A13 ILE 72 HB 0.05 -0.07 -0.00 -0.04 1.89 1.83 2kq2A13 ILE 72 HG12 0.03 0.09 0.07 -0.04 1.49 1.65 2kq2A13 ILE 72 HG13 -0.01 -0.06 -0.28 -0.04 1.21 0.81 2kq2A13 ILE 72 HG23 0.18 -0.00 -0.16 -0.04 0.93 0.91 2kq2A13 ILE 72 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.74 2kq2A13 ARG 73 H -0.04 0.21 0.20 -0.55 8.46 8.27 2kq2A13 ARG 73 HA -0.06 0.21 0.83 -0.75 4.34 4.57 2kq2A13 ARG 73 HB2 -0.07 -0.14 0.26 -0.04 1.90 1.91 2kq2A13 ARG 73 HB3 -0.02 0.02 0.01 -0.04 1.80 1.76 2kq2A13 ARG 73 HG2 -0.03 0.05 -0.09 -0.04 1.67 1.56 2kq2A13 ARG 73 HG3 -0.04 0.04 -0.07 -0.04 1.67 1.56 2kq2A13 ARG 73 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.15 2kq2A13 ARG 73 HD3 -0.03 -0.07 0.02 -0.04 3.22 3.09 2kq2A13 ILE 74 H -0.09 0.82 0.41 -0.55 8.25 8.84 2kq2A13 ILE 74 HA 0.00 0.03 0.65 -0.75 4.18 4.11 2kq2A13 ILE 74 HB -0.18 0.03 0.02 -0.04 1.89 1.72 2kq2A13 ILE 74 HG12 -0.03 -0.03 -0.12 -0.04 1.49 1.26 2kq2A13 ILE 74 HG13 -0.11 0.09 0.00 -0.04 1.21 1.16 2kq2A13 ILE 74 HG23 0.12 0.03 -0.04 -0.04 0.93 1.00 2kq2A13 ILE 74 HD13 -0.13 -0.02 -0.05 -0.04 0.88 0.65 2kq2A13 LEU 75 H 0.06 0.06 0.18 -0.55 8.37 8.13 2kq2A13 LEU 75 HA 0.06 0.21 0.63 -0.75 4.35 4.50 2kq2A13 LEU 75 HB2 0.09 -0.11 0.23 -0.04 1.64 1.81 2kq2A13 LEU 75 HB3 0.08 0.01 0.19 -0.04 1.64 1.87 2kq2A13 LEU 75 HG 0.11 0.24 -0.25 -0.04 1.64 1.70 2kq2A13 LEU 75 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.94 2kq2A13 LEU 75 HD23 0.08 -0.04 0.02 -0.04 0.89 0.91 2kq2A13 HIS 76 H 0.16 0.04 0.14 -0.55 8.41 8.20 2kq2A13 HIS 76 HA 0.03 0.22 0.56 -0.75 4.63 4.68 2kq2A13 HIS 76 HB2 0.03 -0.01 0.10 -0.04 3.26 3.34 2kq2A13 HIS 76 HB3 -0.02 -0.12 0.11 -0.04 3.20 3.12 2kq2A13 HIS 76 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.82 2kq2A13 HIS 76 HE1 0.05 -0.04 -0.11 -0.04 7.75 7.61 2kq2A13 ASP 77 H 0.09 0.08 0.11 -0.55 8.40 8.14 2kq2A13 ASP 77 HA -0.06 0.00 0.32 -0.75 4.63 4.13 2kq2A13 ASP 77 HB2 0.02 0.02 -0.10 -0.04 2.71 2.61 2kq2A13 ASP 77 HB3 0.05 0.21 0.26 -0.04 2.70 3.18 2kq2A13 TYR 78 H 0.01 0.16 0.13 -0.55 8.29 8.04 2kq2A13 TYR 78 HA -0.11 0.00 0.31 -0.75 4.56 4.01 2kq2A13 TYR 78 HB2 0.01 0.04 -0.23 -0.04 3.06 2.84 2kq2A13 TYR 78 HB3 0.02 0.30 -0.07 -0.04 2.98 3.18 2kq2A13 TYR 78 HD2 0.10 0.03 -0.03 -0.04 7.15 7.21 2kq2A13 TYR 78 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 2kq2A13 ALA 79 H -0.26 -0.00 -0.78 -0.55 8.40 6.81 2kq2A13 ALA 79 HA -0.51 0.17 0.24 -0.75 4.34 3.49 2kq2A13 ALA 79 HB3 -0.46 0.04 -0.06 -0.04 1.41 0.89 2kq2A13 GLY 80 H -0.42 0.01 -0.47 -0.55 8.43 7.00 2kq2A13 GLY 80 HA2 -0.49 0.10 0.30 -0.51 4.01 3.41 2kq2A13 GLY 80 HA3 -0.27 0.07 0.22 -0.51 4.01 3.52 2kq2A13 ILE 81 H -0.65 0.24 -0.24 -0.55 8.25 7.04 2kq2A13 ILE 81 HA -1.05 0.12 0.51 -0.75 4.18 3.01 2kq2A13 ILE 81 HB -0.68 0.03 0.06 -0.04 1.89 1.26 2kq2A13 ILE 81 HG12 -0.97 -0.01 0.01 -0.04 1.49 0.48 2kq2A13 ILE 81 HG13 -0.97 0.10 0.08 -0.04 1.21 0.38 2kq2A13 ILE 81 HG23 -0.33 -0.01 -0.01 -0.04 0.93 0.55 2kq2A13 ILE 81 HD13 -0.50 0.02 -0.19 -0.04 0.88 0.16 2kq2A13 ALA 82 H -0.71 0.23 -0.56 -0.55 8.40 6.81 2kq2A13 ALA 82 HA -0.32 0.13 0.47 -0.75 4.34 3.87 2kq2A13 ALA 82 HB3 -0.20 0.04 0.05 -0.04 1.41 1.25 2kq2A13 PHE 83 H -0.65 0.32 -0.60 -0.55 8.34 6.86 2kq2A13 PHE 83 HA -0.10 0.08 0.29 -0.75 4.62 4.13 2kq2A13 PHE 83 HB2 -0.33 0.20 0.07 -0.04 3.15 3.04 2kq2A13 PHE 83 HB3 -0.08 -0.16 0.07 -0.04 3.06 2.86 2kq2A13 PHE 83 HD2 -0.12 0.04 -0.04 -0.04 7.28 7.12 2kq2A13 PHE 83 HE2 -0.08 -0.02 -0.09 -0.04 7.38 7.15 2kq2A13 PHE 83 HZ -0.07 -0.03 -0.12 -0.04 7.32 7.06 2kq2A13 TRP 84 H -0.39 0.27 -0.46 -0.55 7.97 6.84 2kq2A13 TRP 84 HA 0.02 0.03 0.56 -0.75 4.62 4.47 2kq2A13 TRP 84 HB2 -0.03 0.08 0.03 -0.04 3.23 3.27 2kq2A13 TRP 84 HB3 -0.21 0.00 0.02 -0.04 3.23 3.01 2kq2A13 TRP 84 HD1 -0.08 -0.06 -0.07 -0.04 7.22 6.97 2kq2A13 TRP 84 HE1 -0.06 -0.02 -0.01 -0.04 10.20 10.06 2kq2A13 TRP 84 HE3 -0.07 -0.01 0.05 -0.04 7.59 7.51 2kq2A13 TRP 84 HZ2 -0.07 -0.04 0.01 -0.04 7.44 7.31 2kq2A13 TRP 84 HZ3 -0.09 -0.02 0.02 -0.04 7.13 7.00 2kq2A13 TRP 84 HH2 -0.08 -0.03 0.02 -0.04 7.19 7.06 2kq2A13 ALA 85 H 0.18 0.16 -0.22 -0.55 8.40 7.97 2kq2A13 ALA 85 HA 0.24 0.33 0.24 -0.75 4.34 4.40 2kq2A13 ALA 85 HB3 0.19 -0.00 0.06 -0.04 1.41 1.62 2kq2A13 THR 86 H 0.15 0.03 -0.32 -0.55 8.28 7.60 2kq2A13 THR 86 HA 0.12 0.19 0.82 -0.75 4.39 4.77 2kq2A13 THR 86 HB 0.13 0.01 -0.08 -0.04 4.32 4.34 2kq2A13 THR 86 HG23 0.10 -0.01 -0.10 -0.04 1.22 1.17 2kq2A13 GLY 87 H 0.20 0.17 -0.16 -0.55 8.43 8.09 2kq2A13 GLY 87 HA2 0.16 -0.04 0.39 -0.51 4.01 4.00 2kq2A13 GLY 87 HA3 0.10 0.19 0.84 -0.51 4.01 4.63 2kq2A13 GLU 88 H 0.13 0.28 0.20 -0.55 8.60 8.67 2kq2A13 GLU 88 HA -0.38 0.10 0.51 -0.75 4.29 3.77 2kq2A13 GLU 88 HB2 -0.35 0.01 0.09 -0.04 2.09 1.79 2kq2A13 GLU 88 HB3 -0.19 -0.03 0.11 -0.04 1.99 1.84 2kq2A13 GLU 88 HG2 0.12 -0.03 0.08 -0.04 2.34 2.48 2kq2A13 GLU 88 HG3 0.07 0.02 -0.18 -0.04 2.34 2.21 2kq2A13 TRP 89 H 0.19 0.10 -0.19 -0.55 7.97 7.51 2kq2A13 TRP 89 HA -0.05 0.18 0.49 -0.75 4.62 4.49 2kq2A13 TRP 89 HB2 -0.04 0.05 -0.13 -0.04 3.23 3.06 2kq2A13 TRP 89 HB3 0.00 -0.07 -0.08 -0.04 3.23 3.04 2kq2A13 TRP 89 HD1 -0.04 0.08 0.08 -0.04 7.22 7.30 2kq2A13 TRP 89 HE1 -0.01 0.02 0.03 -0.04 10.20 10.19 2kq2A13 TRP 89 HE3 0.02 -0.14 -0.24 -0.04 7.59 7.19 2kq2A13 TRP 89 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.42 2kq2A13 TRP 89 HZ3 0.02 -0.18 0.04 -0.04 7.13 6.97 2kq2A13 TRP 89 HH2 0.01 -0.02 0.02 -0.04 7.19 7.15 2kq2A13 LYS 90 H -1.07 0.15 0.04 -0.55 8.42 6.98 2kq2A13 LYS 90 HA -0.24 0.10 0.37 -0.75 4.32 3.80 2kq2A13 LYS 90 HB2 -0.39 0.07 -0.04 -0.04 1.87 1.47 2kq2A13 LYS 90 HB3 -0.42 0.05 0.07 -0.04 1.79 1.45 2kq2A13 LYS 90 HG2 -1.67 -0.05 0.13 -0.04 1.46 -0.18 2kq2A13 LYS 90 HG3 -1.21 -0.04 0.07 -0.04 1.46 0.24 2kq2A13 LYS 90 HD2 -0.38 0.03 0.02 -0.04 1.69 1.31 2kq2A13 LYS 90 HD3 -0.44 -0.01 0.02 -0.04 1.68 1.21 2kq2A13 LYS 90 HE2 -0.27 -0.02 -0.04 -0.04 2.99 2.61 2kq2A13 LYS 90 HE3 -0.26 0.04 -0.04 -0.04 2.99 2.69 2kq2A13 ALA 91 H -0.06 0.24 0.20 -0.55 8.40 8.24 2kq2A13 ALA 91 HA 0.14 -0.07 0.51 -0.75 4.34 4.16 2kq2A13 ALA 91 HB3 0.10 0.00 0.02 -0.04 1.41 1.49 2kq2A13 LYS 92 H 0.10 0.06 0.27 -0.55 8.42 8.30 2kq2A13 LYS 92 HA -0.02 0.25 0.81 -0.75 4.32 4.60 2kq2A13 LYS 92 HB2 0.02 0.05 0.04 -0.04 1.87 1.93 2kq2A13 LYS 92 HB3 -0.05 0.06 0.02 -0.04 1.79 1.78 2kq2A13 LYS 92 HG2 0.22 0.01 0.16 -0.04 1.46 1.81 2kq2A13 LYS 92 HG3 0.12 -0.05 0.02 -0.04 1.46 1.51 2kq2A13 LYS 92 HD2 0.10 0.03 -0.02 -0.04 1.69 1.76 2kq2A13 LYS 92 HD3 0.13 0.04 0.01 -0.04 1.68 1.81 2kq2A13 LYS 92 HE2 0.23 0.02 -0.00 -0.04 2.99 3.20 2kq2A13 LYS 92 HE3 0.55 0.00 0.02 -0.04 2.99 3.52 2kq2A13 ASN 93 H 0.10 -0.19 0.18 -0.55 8.53 8.07 2kq2A13 ASN 93 HA 0.01 0.18 0.33 -0.75 4.76 4.52 2kq2A13 ASN 93 HB2 -0.01 0.02 0.20 -0.04 2.88 3.05 2kq2A13 ASN 93 HB3 0.01 0.20 -0.04 -0.04 2.79 2.92 2kq2A13 ASN 93 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 2kq2A13 ASN 93 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 2kq2A13 GLU 94 H 0.10 -0.17 0.14 -0.55 8.60 8.12 2kq2A13 GLU 94 HA 0.06 0.25 0.57 -0.75 4.29 4.41 2kq2A13 GLU 94 HB2 0.22 -0.05 0.13 -0.04 2.09 2.35 2kq2A13 GLU 94 HB3 0.24 -0.10 0.23 -0.04 1.99 2.32 2kq2A13 GLU 94 HG2 0.26 0.09 0.05 -0.04 2.34 2.70 2kq2A13 GLU 94 HG3 0.16 0.11 0.05 -0.04 2.34 2.63 2kq2A13 PHE 95 H 0.37 0.19 0.19 -0.55 8.34 8.53 2kq2A13 PHE 95 HA 0.08 0.19 0.53 -0.75 4.62 4.67 2kq2A13 PHE 95 HB2 0.17 -0.02 0.14 -0.04 3.15 3.39 2kq2A13 PHE 95 HB3 0.32 0.06 0.03 -0.04 3.06 3.43 2kq2A13 PHE 95 HD2 0.04 -0.03 0.07 -0.04 7.28 7.32 2kq2A13 PHE 95 HE2 0.02 0.03 0.01 -0.04 7.38 7.39 2kq2A13 PHE 95 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 2kq2A13 THR 96 H 0.31 0.02 -0.12 -0.55 8.28 7.95 2kq2A13 THR 96 HA 0.38 0.14 0.38 -0.75 4.39 4.54 2kq2A13 THR 96 HB 0.21 -0.05 0.01 -0.04 4.32 4.45 2kq2A13 THR 96 HG23 0.21 0.06 0.05 -0.04 1.22 1.50 2kq2A13 GLN 97 H 0.14 0.13 -0.56 -0.55 8.47 7.63 2kq2A13 GLN 97 HA 0.09 0.11 0.35 -0.75 4.36 4.16 2kq2A13 GLN 97 HB2 0.04 0.12 -0.06 -0.04 2.15 2.22 2kq2A13 GLN 97 HB3 0.02 0.06 -0.13 -0.04 2.02 1.93 2kq2A13 GLN 97 HG2 0.04 0.04 -0.02 -0.04 2.40 2.42 2kq2A13 GLN 97 HG3 0.05 -0.16 -0.15 -0.04 2.39 2.08 2kq2A13 GLN 97 HE21 0.01 0.50 -0.25 -0.04 6.97 7.19 2kq2A13 GLN 97 HE22 0.00 0.18 -0.16 -0.04 7.69 7.67 2kq2A13 ALA 98 H 0.08 0.33 -0.25 -0.55 8.40 8.01 2kq2A13 ALA 98 HA -0.01 0.09 0.55 -0.75 4.34 4.21 2kq2A13 ALA 98 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 2kq2A13 TYR 99 H 0.20 0.24 -0.16 -0.55 8.29 8.03 2kq2A13 TYR 99 HA 0.09 0.09 0.48 -0.75 4.56 4.47 2kq2A13 TYR 99 HB2 0.16 0.01 0.16 -0.04 3.06 3.35 2kq2A13 TYR 99 HB3 0.19 -0.03 -0.11 -0.04 2.98 2.99 2kq2A13 TYR 99 HD2 0.09 -0.00 -0.19 -0.04 7.15 7.00 2kq2A13 TYR 99 HE2 -0.06 -0.04 -0.05 -0.04 6.85 6.67 2kq2A13 ALA 100 H 0.20 0.43 -0.14 -0.55 8.40 8.35 2kq2A13 ALA 100 HA 0.17 0.15 0.74 -0.75 4.34 4.64 2kq2A13 ALA 100 HB3 0.13 -0.03 -0.02 -0.04 1.41 1.45 2kq2A13 LYS 101 H 0.09 0.09 -0.70 -0.55 8.42 7.34 2kq2A13 LYS 101 HA 0.05 -0.04 0.52 -0.75 4.32 4.10 2kq2A13 LYS 101 HB2 0.03 0.21 0.22 -0.04 1.87 2.28 2kq2A13 LYS 101 HB3 0.01 0.18 0.25 -0.04 1.79 2.19 2kq2A13 LYS 101 HG2 0.02 -0.01 -0.17 -0.04 1.46 1.26 2kq2A13 LYS 101 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 2kq2A13 LYS 101 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2kq2A13 LYS 101 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2kq2A13 LYS 101 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2kq2A13 LYS 101 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2kq2A13 LEU 102 H 0.05 0.18 0.26 -0.55 8.37 8.32 2kq2A13 LEU 102 HA 0.05 -0.03 0.37 -0.75 4.35 3.99 2kq2A13 LEU 102 HB2 0.04 0.21 -0.36 -0.04 1.64 1.48 2kq2A13 LEU 102 HB3 0.05 -0.02 0.23 -0.04 1.64 1.86 2kq2A13 LEU 102 HG 0.03 0.03 0.00 -0.04 1.64 1.65 2kq2A13 LEU 102 HD13 0.03 -0.01 0.06 -0.04 0.93 0.98 2kq2A13 LEU 102 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2kq2A13 MET 103 H 0.10 0.34 -0.61 -0.55 8.47 7.75 2kq2A13 MET 103 HA 0.15 0.13 0.58 -0.75 4.52 4.62 2kq2A13 MET 103 HB2 0.20 -0.11 0.09 -0.04 2.15 2.29 2kq2A13 MET 103 HB3 0.17 0.32 0.08 -0.04 2.03 2.56 2kq2A13 MET 103 HG2 0.15 0.29 0.21 -0.04 2.63 3.25 2kq2A13 MET 103 HG3 0.12 0.03 0.13 -0.04 2.56 2.80 2kq2A13 MET 103 HE3 0.10 0.03 0.03 -0.04 2.10 2.22 2kq2A13 ASN 104 H 0.10 0.11 -0.17 -0.55 8.53 8.02 2kq2A13 ASN 104 HA 0.08 0.05 0.36 -0.75 4.76 4.50 2kq2A13 ASN 104 HB2 0.06 0.01 0.11 -0.04 2.88 3.01 2kq2A13 ASN 104 HB3 0.05 0.01 -0.04 -0.04 2.79 2.77 2kq2A13 ASN 104 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 2kq2A13 ASN 104 HD22 0.01 0.01 -0.02 -0.04 7.74 7.69 2kq2A13 GLN 105 H 0.09 0.16 -0.68 -0.55 8.47 7.50 2kq2A13 GLN 105 HA 0.05 0.04 0.40 -0.75 4.36 4.10 2kq2A13 GLN 105 HB2 0.08 0.12 0.17 -0.04 2.15 2.48 2kq2A13 GLN 105 HB3 0.12 0.01 0.05 -0.04 2.02 2.16 2kq2A13 GLN 105 HG2 0.05 -0.04 0.07 -0.04 2.40 2.43 2kq2A13 GLN 105 HG3 0.06 -0.02 0.05 -0.04 2.39 2.43 2kq2A13 GLN 105 HE21 0.04 0.00 0.10 -0.04 6.97 7.07 2kq2A13 GLN 105 HE22 0.04 0.00 0.02 -0.04 7.69 7.71 2kq2A13 TYR 106 H 0.24 0.25 -0.19 -0.55 8.29 8.04 2kq2A13 TYR 106 HA 0.08 0.13 0.62 -0.75 4.56 4.64 2kq2A13 TYR 106 HB2 0.10 -0.02 0.08 -0.04 3.06 3.17 2kq2A13 TYR 106 HB3 0.17 0.05 0.08 -0.04 2.98 3.25 2kq2A13 TYR 106 HD2 0.17 0.00 -0.07 -0.04 7.15 7.21 2kq2A13 TYR 106 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 2kq2A13 ARG 107 H 0.20 0.18 -0.16 -0.55 8.46 8.12 2kq2A13 ARG 107 HA -0.26 -0.08 0.49 -0.75 4.34 3.74 2kq2A13 ARG 107 HB2 0.12 -0.01 0.04 -0.04 1.90 2.01 2kq2A13 ARG 107 HB3 0.01 0.04 0.17 -0.04 1.80 1.97 2kq2A13 ARG 107 HG2 -0.20 0.06 -0.15 -0.04 1.67 1.35 2kq2A13 ARG 107 HG3 -0.58 -0.02 0.08 -0.04 1.67 1.11 2kq2A13 ARG 107 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.16 2kq2A13 ARG 107 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2kq2A13 GLY 108 H -0.55 0.23 0.20 -0.55 8.43 7.76 2kq2A13 GLY 108 HA2 -0.19 -0.04 0.35 -0.51 4.01 3.63 2kq2A13 GLY 108 HA3 -0.14 0.28 0.83 -0.51 4.01 4.46 2kq2A13 ILE 109 H -0.21 0.37 -0.12 -0.55 8.25 7.75 2kq2A13 ILE 109 HA -0.11 0.18 0.65 -0.75 4.18 4.15 2kq2A13 ILE 109 HB -0.22 -0.06 0.11 -0.04 1.89 1.68 2kq2A13 ILE 109 HG12 -0.15 0.04 0.00 -0.04 1.49 1.34 2kq2A13 ILE 109 HG13 -0.25 0.09 0.02 -0.04 1.21 1.03 2kq2A13 ILE 109 HG23 -0.06 0.11 0.07 -0.04 0.93 1.01 2kq2A13 ILE 109 HD13 -0.51 -0.01 0.08 -0.04 0.88 0.41 2kq2A13 TYR 110 H -0.11 0.08 0.09 -0.55 8.29 7.79 2kq2A13 TYR 110 HA -0.14 0.21 1.00 -0.75 4.56 4.87 2kq2A13 TYR 110 HB2 -0.22 -0.01 0.03 -0.04 3.06 2.82 2kq2A13 TYR 110 HB3 -0.04 0.03 0.01 -0.04 2.98 2.94 2kq2A13 TYR 110 HD2 -0.26 0.05 -0.11 -0.04 7.15 6.79 2kq2A13 TYR 110 HE2 0.21 0.03 -0.16 -0.04 6.85 6.89 2kq2A13 SER 111 H -0.21 0.30 0.22 -0.55 8.46 8.23 2kq2A13 SER 111 HA -0.38 0.03 0.55 -0.75 4.49 3.94 2kq2A13 SER 111 HB2 -0.12 -0.00 -0.00 -0.04 3.95 3.78 2kq2A13 SER 111 HB3 -0.20 0.13 -0.11 -0.04 3.93 3.70 2kq2A13 PHE 112 H -0.05 0.13 0.15 -0.55 8.34 8.02 2kq2A13 PHE 112 HA -0.09 0.42 0.95 -0.75 4.62 5.15 2kq2A13 PHE 112 HB2 -0.13 -0.08 0.06 -0.04 3.15 2.96 2kq2A13 PHE 112 HB3 -0.34 0.05 -0.10 -0.04 3.06 2.63 2kq2A13 PHE 112 HD2 0.03 0.25 -0.04 -0.04 7.28 7.48 2kq2A13 PHE 112 HE2 0.22 -0.01 -0.11 -0.04 7.38 7.43 2kq2A13 PHE 112 HZ 0.11 -0.03 -0.14 -0.04 7.32 7.22 2kq2A13 GLU 113 H -0.05 0.92 0.30 -0.55 8.60 9.22 2kq2A13 GLU 113 HA -0.02 0.11 0.87 -0.75 4.29 4.50 2kq2A13 GLU 113 HB2 -0.01 0.02 -0.28 -0.04 2.09 1.78 2kq2A13 GLU 113 HB3 0.01 -0.01 -0.12 -0.04 1.99 1.83 2kq2A13 GLU 113 HG2 0.04 0.08 -0.08 -0.04 2.34 2.35 2kq2A13 GLU 113 HG3 0.02 0.01 0.02 -0.04 2.34 2.36 2kq2A13 LYS 114 H 0.12 0.17 0.11 -0.55 8.42 8.26 2kq2A13 LYS 114 HA 0.26 0.06 0.76 -0.75 4.32 4.64 2kq2A13 LYS 114 HB2 0.13 0.01 -0.04 -0.04 1.87 1.93 2kq2A13 LYS 114 HB3 0.32 0.00 0.05 -0.04 1.79 2.12 2kq2A13 LYS 114 HG2 0.18 -0.02 0.17 -0.04 1.46 1.74 2kq2A13 LYS 114 HG3 0.10 0.01 0.09 -0.04 1.46 1.62 2kq2A13 LYS 114 HD2 0.06 0.01 0.00 -0.04 1.69 1.72 2kq2A13 LYS 114 HD3 0.11 -0.00 0.01 -0.04 1.68 1.75 2kq2A13 LYS 114 HE2 0.12 0.02 0.03 -0.04 2.99 3.12 2kq2A13 LYS 114 HE3 0.07 0.00 0.03 -0.04 2.99 3.06 2kq2A13 VAL 115 H 0.11 0.20 0.15 -0.55 8.24 8.14 2kq2A13 VAL 115 HA 0.06 0.15 0.87 -0.75 4.13 4.46 2kq2A13 VAL 115 HB 0.09 0.09 -0.16 -0.04 2.12 2.09 2kq2A13 VAL 115 HG13 0.09 0.01 0.13 -0.04 0.97 1.16 2kq2A13 VAL 115 HG23 0.06 -0.02 -0.11 -0.04 0.95 0.84 2kq2A13 LYS 116 H 0.03 0.24 -0.08 -0.55 8.42 8.06 2kq2A13 LYS 116 HA 0.01 0.09 0.56 -0.75 4.32 4.23 2kq2A13 LYS 116 HB2 0.03 -0.01 -0.23 -0.04 1.87 1.62 2kq2A13 LYS 116 HB3 0.02 0.01 0.14 -0.04 1.79 1.92 2kq2A13 LYS 116 HG2 0.01 0.05 0.11 -0.04 1.46 1.59 2kq2A13 LYS 116 HG3 0.02 -0.00 0.01 -0.04 1.46 1.44 2kq2A13 LYS 116 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.51 2kq2A13 LYS 116 HD3 -0.00 -0.00 -0.16 -0.04 1.68 1.47 2kq2A13 LYS 116 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 2kq2A13 LYS 116 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2kq2A13 ALA 117 H -0.01 0.29 0.10 -0.55 8.40 8.23 2kq2A13 ALA 117 HA -0.01 0.18 0.67 -0.75 4.34 4.42 2kq2A13 ALA 117 HB3 -0.08 0.01 -0.10 -0.04 1.41 1.20 2kq2A13 HIS 118 H -0.10 0.20 0.17 -0.55 8.41 8.13 2kq2A13 HIS 118 HA -0.04 0.21 0.87 -0.75 4.63 4.92 2kq2A13 HIS 118 HB2 -0.03 0.06 0.12 -0.04 3.26 3.37 2kq2A13 HIS 118 HB3 -0.03 0.02 0.08 -0.04 3.20 3.23 2kq2A13 HIS 118 HD2 -0.02 0.00 0.06 -0.04 6.97 6.97 2kq2A13 HIS 118 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 2kq2A13 SER 119 H -0.43 -0.02 -0.03 -0.55 8.46 7.43 2kq2A13 SER 119 HA -0.17 0.20 0.42 -0.75 4.49 4.19 2kq2A13 SER 119 HB2 -0.20 -0.02 0.08 -0.04 3.95 3.77 2kq2A13 SER 119 HB3 -0.16 0.06 0.13 -0.04 3.93 3.93 2kq2A13 GLY 120 H -0.08 0.29 -1.06 -0.55 8.43 7.03 2kq2A13 GLY 120 HA2 -0.10 -0.02 0.33 -0.51 4.01 3.71 2kq2A13 GLY 120 HA3 -0.10 0.03 0.18 -0.51 4.01 3.61 2kq2A13 ASN 121 H -0.13 0.06 0.13 -0.55 8.53 8.05 2kq2A13 ASN 121 HA -0.07 0.22 0.42 -0.75 4.76 4.58 2kq2A13 ASN 121 HB2 -0.03 -0.05 0.08 -0.04 2.88 2.85 2kq2A13 ASN 121 HB3 -0.02 -0.09 0.16 -0.04 2.79 2.80 2kq2A13 ASN 121 HD21 0.12 -0.03 0.04 -0.04 7.03 7.11 2kq2A13 ASN 121 HD22 0.06 0.07 0.02 -0.04 7.74 7.86 2kq2A13 GLU 122 H -0.20 0.22 0.14 -0.55 8.60 8.22 2kq2A13 GLU 122 HA -0.15 0.14 0.31 -0.75 4.29 3.84 2kq2A13 GLU 122 HB2 -0.84 -0.02 0.11 -0.04 2.09 1.30 2kq2A13 GLU 122 HB3 -0.35 0.07 0.03 -0.04 1.99 1.70 2kq2A13 GLU 122 HG2 -0.16 0.05 0.07 -0.04 2.34 2.26 2kq2A13 GLU 122 HG3 -0.22 -0.04 0.14 -0.04 2.34 2.17 2kq2A13 PHE 123 H -0.39 0.12 -0.22 -0.55 8.34 7.29 2kq2A13 PHE 123 HA 0.11 0.11 0.24 -0.75 4.62 4.33 2kq2A13 PHE 123 HB2 0.15 0.00 -0.06 -0.04 3.15 3.20 2kq2A13 PHE 123 HB3 0.27 0.05 -0.02 -0.04 3.06 3.32 2kq2A13 PHE 123 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.25 2kq2A13 PHE 123 HE2 0.01 0.15 -0.06 -0.04 7.38 7.44 2kq2A13 PHE 123 HZ 0.01 0.06 0.02 -0.04 7.32 7.38 2kq2A13 ASN 124 H -0.14 0.27 -0.53 -0.55 8.53 7.59 2kq2A13 ASN 124 HA -0.11 0.05 0.42 -0.75 4.76 4.36 2kq2A13 ASN 124 HB2 -0.38 -0.10 0.02 -0.04 2.88 2.37 2kq2A13 ASN 124 HB3 -0.14 0.19 -0.08 -0.04 2.79 2.71 2kq2A13 ASN 124 HD21 -0.05 -0.02 -0.06 -0.04 7.03 6.85 2kq2A13 ASN 124 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 2kq2A13 ASP 125 H -0.04 0.43 -0.16 -0.55 8.40 8.08 2kq2A13 ASP 125 HA -0.01 0.06 0.47 -0.75 4.63 4.39 2kq2A13 ASP 125 HB2 -0.03 0.06 0.03 -0.04 2.71 2.73 2kq2A13 ASP 125 HB3 -0.01 0.10 0.07 -0.04 2.70 2.81 2kq2A13 TYR 126 H 0.13 0.48 -0.22 -0.55 8.29 8.13 2kq2A13 TYR 126 HA 0.00 0.08 0.42 -0.75 4.56 4.31 2kq2A13 TYR 126 HB2 0.01 0.04 0.01 -0.04 3.06 3.07 2kq2A13 TYR 126 HB3 0.11 0.05 0.12 -0.04 2.98 3.22 2kq2A13 TYR 126 HD2 0.10 0.01 -0.06 -0.04 7.15 7.16 2kq2A13 TYR 126 HE2 0.08 0.01 -0.05 -0.04 6.85 6.84 2kq2A13 VAL 127 H 0.14 0.51 -0.19 -0.55 8.24 8.16 2kq2A13 VAL 127 HA -0.12 0.08 0.46 -0.75 4.13 3.79 2kq2A13 VAL 127 HB 0.15 0.04 0.02 -0.04 2.12 2.29 2kq2A13 VAL 127 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 2kq2A13 VAL 127 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.67 2kq2A13 ASP 128 H -0.01 0.37 -0.38 -0.55 8.40 7.83 2kq2A13 ASP 128 HA -0.03 -0.01 0.44 -0.75 4.63 4.28 2kq2A13 ASP 128 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 2kq2A13 ASP 128 HB3 -0.02 0.07 0.23 -0.04 2.70 2.94 2kq2A13 MET 129 H -0.05 0.62 -0.20 -0.55 8.47 8.29 2kq2A13 MET 129 HA -0.05 0.03 0.39 -0.75 4.52 4.14 2kq2A13 MET 129 HB2 -0.03 0.04 0.13 -0.04 2.15 2.24 2kq2A13 MET 129 HB3 -0.11 0.13 0.12 -0.04 2.03 2.13 2kq2A13 MET 129 HG2 -0.04 0.01 0.07 -0.04 2.63 2.63 2kq2A13 MET 129 HG3 -0.02 -0.02 0.01 -0.04 2.56 2.48 2kq2A13 MET 129 HE3 -0.10 0.01 -0.03 -0.04 2.10 1.95 2kq2A13 LYS 130 H -0.15 0.28 -0.42 -0.55 8.42 7.58 2kq2A13 LYS 130 HA -0.11 0.05 0.44 -0.75 4.32 3.94 2kq2A13 LYS 130 HB2 -0.15 0.09 0.15 -0.04 1.87 1.92 2kq2A13 LYS 130 HB3 -0.10 -0.05 -0.10 -0.04 1.79 1.50 2kq2A13 LYS 130 HG2 -0.15 -0.06 -0.04 -0.04 1.46 1.16 2kq2A13 LYS 130 HG3 -0.12 -0.01 0.00 -0.04 1.46 1.29 2kq2A13 LYS 130 HD2 -0.26 -0.04 -0.07 -0.04 1.69 1.28 2kq2A13 LYS 130 HD3 -0.58 0.24 0.02 -0.04 1.68 1.31 2kq2A13 LYS 130 HE2 -0.49 -0.00 -0.04 -0.04 2.99 2.41 2kq2A13 LYS 130 HE3 -0.39 -0.04 -0.06 -0.04 2.99 2.46 2kq2A13 ALA 131 H -0.08 0.51 -0.19 -0.55 8.40 8.10 2kq2A13 ALA 131 HA -0.09 0.01 0.29 -0.75 4.34 3.80 2kq2A13 ALA 131 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.32 2kq2A13 LYS 132 H -0.05 0.72 -0.10 -0.55 8.42 8.43 2kq2A13 LYS 132 HA -0.04 -0.05 0.37 -0.75 4.32 3.85 2kq2A13 LYS 132 HB2 -0.04 0.08 0.12 -0.04 1.87 1.99 2kq2A13 LYS 132 HB3 -0.04 0.21 -0.03 -0.04 1.79 1.89 2kq2A13 LYS 132 HG2 -0.03 -0.07 -0.02 -0.04 1.46 1.30 2kq2A13 LYS 132 HG3 -0.03 0.12 -0.07 -0.04 1.46 1.43 2kq2A13 LYS 132 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.52 2kq2A13 LYS 132 HD3 -0.04 -0.04 -0.14 -0.04 1.68 1.41 2kq2A13 LYS 132 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.81 2kq2A13 LYS 132 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.87 2kq2A13 SER 133 H -0.06 0.44 -0.37 -0.55 8.46 7.93 2kq2A13 SER 133 HA -0.03 0.06 0.24 -0.75 4.49 4.00 2kq2A13 SER 133 HB2 -0.06 0.16 0.12 -0.04 3.95 4.14 2kq2A13 SER 133 HB3 -0.03 -0.12 0.06 -0.04 3.93 3.79 2kq2A13 ALA 134 H -0.06 0.37 -0.46 -0.55 8.40 7.71 2kq2A13 ALA 134 HA -0.05 0.05 0.50 -0.75 4.34 4.10 2kq2A13 ALA 134 HB3 -0.09 0.02 0.01 -0.04 1.41 1.30 2kq2A13 LEU 135 H -0.05 0.38 -0.43 -0.55 8.37 7.73 2kq2A13 LEU 135 HA -0.05 0.10 0.66 -0.75 4.35 4.31 2kq2A13 LEU 135 HB2 -0.04 0.09 0.14 -0.04 1.64 1.79 2kq2A13 LEU 135 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 2kq2A13 LEU 135 HG -0.05 0.15 -0.13 -0.04 1.64 1.56 2kq2A13 LEU 135 HD13 -0.01 -0.04 -0.24 -0.04 0.93 0.59 2kq2A13 LEU 135 HD23 -0.08 0.04 -0.08 -0.04 0.89 0.72 2kq2A13 GLY 136 H -0.03 0.32 -0.29 -0.55 8.43 7.89 2kq2A13 GLY 136 HA2 0.02 0.01 0.23 -0.51 4.01 3.75 2kq2A13 GLY 136 HA3 0.02 0.14 0.71 -0.51 4.01 4.37 2kq2A13 ILE 137 H -0.04 0.17 -0.31 -0.55 8.25 7.52 2kq2A13 ILE 137 HA -0.16 0.05 0.61 -0.75 4.18 3.93 2kq2A13 ILE 137 HB -0.05 0.00 0.06 -0.04 1.89 1.86 2kq2A13 ILE 137 HG12 -0.06 0.00 -0.08 -0.04 1.49 1.31 2kq2A13 ILE 137 HG13 -0.04 0.04 -0.16 -0.04 1.21 1.01 2kq2A13 ILE 137 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 2kq2A13 ILE 137 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2kq2A13 ARG 138 H -0.20 0.13 0.12 -0.55 8.46 7.96 2kq2A13 ARG 138 HA -0.09 0.04 0.28 -0.75 4.34 3.83 2kq2A13 ARG 138 HB2 -0.05 -0.07 -0.11 -0.04 1.90 1.63 2kq2A13 ARG 138 HB3 -0.04 0.23 0.18 -0.04 1.80 2.12 2kq2A13 ARG 138 HG2 -0.02 0.00 0.08 -0.04 1.67 1.69 2kq2A13 ARG 138 HG3 -0.01 -0.00 0.00 -0.04 1.67 1.62 2kq2A13 ARG 138 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2kq2A13 ARG 138 HD3 -0.03 0.01 0.02 -0.04 3.22 3.19 2kq2A13 ASP 139 H -0.07 0.12 -0.05 -0.55 8.40 7.85 2kq2A13 ASP 139 HA 0.00 0.19 0.71 -0.75 4.63 4.78 2kq2A13 ASP 139 HB2 0.03 0.11 -0.12 -0.04 2.71 2.69 2kq2A13 ASP 139 HB3 0.13 0.02 0.06 -0.04 2.70 2.87 2kq2A13 LEU 140 H 0.01 0.20 0.13 -0.55 8.37 8.16 2kq2A13 LEU 140 HA 0.02 0.12 0.29 -0.75 4.35 4.03 2kq2A13 LEU 140 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 2kq2A13 LEU 140 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 2kq2A13 LEU 140 HG 0.00 0.02 0.06 -0.04 1.64 1.69 2kq2A13 LEU 140 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2kq2A13 LEU 140 HD23 -0.00 0.00 -0.22 -0.04 0.89 0.64 2kq2A13 GLU 141 H 0.03 0.04 -0.30 -0.55 8.60 7.82 2kq2A13 GLU 141 HA -0.04 0.22 0.65 -0.75 4.29 4.37 2kq2A13 GLU 141 HB2 0.02 -0.00 0.01 -0.04 2.09 2.07 2kq2A13 GLU 141 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 2kq2A13 GLU 141 HG2 -0.00 0.06 -0.11 -0.04 2.34 2.25 2kq2A13 GLU 141 HG3 0.01 -0.08 -0.09 -0.04 2.34 2.13 2kq2A13 HIS 142 H 0.09 0.37 -0.60 -0.55 8.41 7.72 2kq2A13 HIS 142 HA 0.05 0.06 0.80 -0.75 4.63 4.78 2kq2A13 HIS 142 HB2 -0.02 -0.09 0.10 -0.04 3.26 3.20 2kq2A13 HIS 142 HB3 -0.07 0.03 0.16 -0.04 3.20 3.28 2kq2A13 HIS 142 HD2 -0.02 0.08 0.07 -0.04 6.97 7.06 2kq2A13 HIS 142 HE1 -0.02 -0.07 0.03 -0.04 7.75 7.65 2kq2A13 HIS 143 H 0.09 0.10 0.13 -0.55 8.41 8.18 2kq2A13 HIS 143 HA 0.13 0.10 0.36 -0.75 4.63 4.47 2kq2A13 HIS 143 HB2 -0.01 -0.04 0.03 -0.04 3.26 3.21 2kq2A13 HIS 143 HB3 0.08 0.05 -0.02 -0.04 3.20 3.27 2kq2A13 HIS 143 HD2 -0.05 0.08 0.06 -0.04 6.97 7.03 2kq2A13 HIS 143 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 2kq2A13 HIS 144 H 0.33 0.16 0.11 -0.55 8.41 8.46 2kq2A13 HIS 144 HA 0.18 0.11 0.90 -0.75 4.63 5.07 2kq2A13 HIS 144 HB2 0.09 -0.01 0.10 -0.04 3.26 3.41 2kq2A13 HIS 144 HB3 0.10 0.12 -0.01 -0.04 3.20 3.37 2kq2A13 HIS 144 HD2 0.04 0.02 -0.03 -0.04 6.97 6.96 2kq2A13 HIS 144 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 2kq2A13 HIS 145 H 0.26 0.17 0.09 -0.55 8.41 8.39 2kq2A13 HIS 145 HA 0.11 0.11 0.45 -0.75 4.63 4.54 2kq2A13 HIS 145 HB2 0.08 0.03 0.06 -0.04 3.26 3.40 2kq2A13 HIS 145 HB3 0.11 -0.03 0.11 -0.04 3.20 3.35 2kq2A13 HIS 145 HD2 0.08 -0.01 -0.06 -0.04 6.97 6.93 2kq2A13 HIS 145 HE1 0.04 -0.00 0.00 -0.04 7.75 7.74 2kq2A13 HIS 146 H 0.24 0.04 -0.06 -0.55 8.41 8.08 2kq2A13 HIS 146 HA -0.12 0.10 0.74 -0.75 4.63 4.59 2kq2A13 HIS 146 HB2 0.01 -0.02 0.05 -0.04 3.26 3.26 2kq2A13 HIS 146 HB3 0.05 0.02 0.12 -0.04 3.20 3.35 2kq2A13 HIS 146 HD2 -0.01 0.07 -0.13 -0.04 6.97 6.86 2kq2A13 HIS 146 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.69 2kq2A13 HIS 147 H -0.19 0.16 0.05 -0.55 8.41 7.88 2kq2A13 HIS 147 HA -0.07 0.16 0.26 -0.75 4.63 4.23 2kq2A13 HIS 147 HB2 -0.10 0.06 0.04 -0.04 3.26 3.23 2kq2A13 HIS 147 HB3 -0.19 -0.01 0.08 -0.04 3.20 3.04 2kq2A13 HIS 147 HD2 -0.04 0.03 0.01 -0.04 6.97 6.92 2kq2A13 HIS 147 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66