============================================================================= 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 -7.981 8.275 -2.506 -99.200 -91.000 TYR 10 0.840 1.684 11.423 -2.971 -99.200 -91.000 TYR 15 0.840 14.920 -3.901 -4.162 -99.200 -91.000 TYR 20 0.840 11.515 -9.005 1.508 -99.200 -91.000 TRP 22 1.040 3.766 -5.259 3.380 -99.200 -91.000 TRP6 22 1.020 1.710 -4.562 4.305 -99.200 -91.000 TYR 24 0.840 0.478 -0.014 -0.132 -99.200 -91.000 PHE 26 1.000 -4.379 3.085 2.807 -99.200 -91.000 HIS 33 0.900 -8.821 9.181 7.855 -99.200 -91.000 TYR 34 0.840 -2.991 3.357 8.880 -99.200 -91.000 TYR 60 0.840 -15.358 -4.809 2.187 -99.200 -91.000 HIS 76 0.900 8.325 5.434 -6.062 -99.200 -91.000 TYR 78 0.840 7.720 -3.616 -10.541 -99.200 -91.000 PHE 83 1.000 6.730 -7.051 -0.783 -99.200 -91.000 TRP 84 1.040 -0.467 -8.344 -0.005 -99.200 -91.000 TRP6 84 1.020 -0.155 -6.008 -0.055 -99.200 -91.000 TRP 89 1.040 -1.244 -15.175 -0.162 -99.200 -91.000 TRP6 89 1.020 -2.372 -13.107 -0.244 -99.200 -91.000 PHE 95 1.000 -11.002 -15.975 -2.260 -99.200 -91.000 TYR 99 0.840 -7.393 -11.365 -3.560 -99.200 -91.000 TYR 106 0.840 -7.772 -7.172 -7.440 -99.200 -91.000 TYR 110 0.840 -4.790 -1.004 -7.240 -99.200 -91.000 PHE 112 1.000 2.597 -0.526 -11.440 -99.200 -91.000 HIS 118 0.900 13.654 20.398 -8.441 -99.200 -91.000 PHE 123 1.000 0.858 15.566 1.480 -99.200 -91.000 TYR 126 0.840 3.394 11.219 8.235 -99.200 -91.000 HIS 142 0.900 27.388 3.835 11.243 -99.200 -91.000 HIS 143 0.900 28.491 3.832 2.871 -99.200 -91.000 HIS 144 0.900 34.171 2.882 9.636 -99.200 -91.000 HIS 145 0.900 35.455 -0.196 3.196 -99.200 -91.000 HIS 146 0.900 29.307 -1.660 2.576 -99.200 -91.000 HIS 147 0.900 32.972 -8.303 4.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq2A4 MET 1 HA -0.02 -0.04 0.19 -0.75 4.52 3.89 2kq2A4 MET 1 HB2 -0.00 -0.09 0.11 -0.04 2.15 2.12 2kq2A4 MET 1 HB3 -0.01 0.00 -0.04 -0.04 2.03 1.95 2kq2A4 MET 1 HG2 -0.01 -0.00 0.03 -0.04 2.63 2.60 2kq2A4 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 2kq2A4 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2kq2A4 ASP 2 H -0.00 0.16 0.10 -0.55 8.40 8.11 2kq2A4 ASP 2 HA 0.00 0.17 0.90 -0.75 4.63 4.95 2kq2A4 ASP 2 HB2 0.02 0.01 -0.13 -0.04 2.71 2.58 2kq2A4 ASP 2 HB3 0.02 0.04 0.02 -0.04 2.70 2.73 2kq2A4 ASP 3 H 0.03 0.15 0.04 -0.55 8.40 8.08 2kq2A4 ASP 3 HA 0.03 0.10 0.41 -0.75 4.63 4.42 2kq2A4 ASP 3 HB2 0.12 0.00 0.20 -0.04 2.71 3.00 2kq2A4 ASP 3 HB3 0.19 -0.00 0.08 -0.04 2.70 2.92 2kq2A4 ARG 4 H 0.03 0.46 0.23 -0.55 8.46 8.63 2kq2A4 ARG 4 HA 0.05 0.11 0.51 -0.75 4.34 4.25 2kq2A4 ARG 4 HB2 0.02 0.00 0.23 -0.04 1.90 2.11 2kq2A4 ARG 4 HB3 0.03 -0.00 0.11 -0.04 1.80 1.89 2kq2A4 ARG 4 HG2 0.02 -0.00 -0.10 -0.04 1.67 1.55 2kq2A4 ARG 4 HG3 0.02 0.17 -0.07 -0.04 1.67 1.75 2kq2A4 ARG 4 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 2kq2A4 ARG 4 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 2kq2A4 THR 5 H 0.10 0.59 0.02 -0.55 8.28 8.44 2kq2A4 THR 5 HA 0.07 0.05 0.35 -0.75 4.39 4.11 2kq2A4 THR 5 HB 0.07 0.22 -0.04 -0.04 4.32 4.53 2kq2A4 THR 5 HG23 0.22 -0.05 -0.22 -0.04 1.22 1.13 2kq2A4 GLU 6 H 0.07 0.15 0.11 -0.55 8.60 8.39 2kq2A4 GLU 6 HA -0.05 0.21 1.00 -0.75 4.29 4.70 2kq2A4 GLU 6 HB2 0.00 0.01 0.17 -0.04 2.09 2.23 2kq2A4 GLU 6 HB3 0.01 0.08 0.21 -0.04 1.99 2.25 2kq2A4 GLU 6 HG2 0.04 -0.06 0.19 -0.04 2.34 2.47 2kq2A4 GLU 6 HG3 0.04 -0.05 0.22 -0.04 2.34 2.51 2kq2A4 TYR 7 H -0.34 0.26 0.24 -0.55 8.29 7.89 2kq2A4 TYR 7 HA 0.05 0.19 0.97 -0.75 4.56 5.03 2kq2A4 TYR 7 HB2 0.06 0.10 0.23 -0.04 3.06 3.41 2kq2A4 TYR 7 HB3 0.04 -0.10 -0.03 -0.04 2.98 2.85 2kq2A4 TYR 7 HD2 0.08 0.11 -0.24 -0.04 7.15 7.05 2kq2A4 TYR 7 HE2 0.11 -0.01 -0.06 -0.04 6.85 6.85 2kq2A4 ASP 8 H 0.27 0.12 0.23 -0.55 8.40 8.48 2kq2A4 ASP 8 HA 0.13 0.39 1.06 -0.75 4.63 5.46 2kq2A4 ASP 8 HB2 0.44 -0.06 0.12 -0.04 2.71 3.17 2kq2A4 ASP 8 HB3 0.13 -0.01 0.01 -0.04 2.70 2.79 2kq2A4 VAL 9 H 0.17 0.78 0.49 -0.55 8.24 9.13 2kq2A4 VAL 9 HA 0.33 0.13 1.03 -0.75 4.13 4.86 2kq2A4 VAL 9 HB 0.18 -0.11 0.21 -0.04 2.12 2.36 2kq2A4 VAL 9 HG13 0.14 0.01 -0.13 -0.04 0.97 0.95 2kq2A4 VAL 9 HG23 0.26 0.03 -0.08 -0.04 0.95 1.12 2kq2A4 TYR 10 H 0.38 0.30 0.32 -0.55 8.29 8.74 2kq2A4 TYR 10 HA 0.12 0.16 0.58 -0.75 4.56 4.66 2kq2A4 TYR 10 HB2 0.11 0.02 0.15 -0.04 3.06 3.29 2kq2A4 TYR 10 HB3 0.12 0.01 -0.06 -0.04 2.98 3.02 2kq2A4 TYR 10 HD2 0.11 0.02 -0.20 -0.04 7.15 7.04 2kq2A4 TYR 10 HE2 0.05 -0.04 -0.01 -0.04 6.85 6.80 2kq2A4 THR 11 H 0.10 0.51 0.39 -0.55 8.28 8.72 2kq2A4 THR 11 HA 0.06 -0.03 0.28 -0.75 4.39 3.95 2kq2A4 THR 11 HB -0.01 0.07 0.12 -0.04 4.32 4.46 2kq2A4 THR 11 HG23 -0.03 0.04 -0.19 -0.04 1.22 1.00 2kq2A4 ASP 12 H -0.03 0.15 -0.00 -0.55 8.40 7.97 2kq2A4 ASP 12 HA -0.13 0.24 0.74 -0.75 4.63 4.73 2kq2A4 ASP 12 HB2 0.17 0.06 -0.04 -0.04 2.71 2.85 2kq2A4 ASP 12 HB3 0.06 0.00 0.13 -0.04 2.70 2.85 2kq2A4 GLY 13 H -0.32 0.31 0.06 -0.55 8.43 7.92 2kq2A4 GLY 13 HA2 -0.03 0.23 0.66 -0.51 4.01 4.36 2kq2A4 GLY 13 HA3 -0.12 -0.33 0.54 -0.51 4.01 3.59 2kq2A4 SER 14 H -0.00 0.65 -0.16 -0.55 8.46 8.40 2kq2A4 SER 14 HA -0.06 0.09 0.97 -0.75 4.49 4.73 2kq2A4 SER 14 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 2kq2A4 SER 14 HB3 -0.10 0.12 0.01 -0.04 3.93 3.91 2kq2A4 TYR 15 H -0.05 0.08 0.14 -0.55 8.29 7.91 2kq2A4 TYR 15 HA 0.09 0.13 0.73 -0.75 4.56 4.76 2kq2A4 TYR 15 HB2 0.14 0.16 0.05 -0.04 3.06 3.37 2kq2A4 TYR 15 HB3 0.14 -0.08 0.09 -0.04 2.98 3.09 2kq2A4 TYR 15 HD2 0.03 -0.04 -0.10 -0.04 7.15 7.00 2kq2A4 TYR 15 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 2kq2A4 VAL 16 H 0.20 0.69 0.30 -0.55 8.24 8.88 2kq2A4 VAL 16 HA 0.06 0.00 0.51 -0.75 4.13 3.94 2kq2A4 VAL 16 HB -0.03 0.18 -0.14 -0.04 2.12 2.09 2kq2A4 VAL 16 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 2kq2A4 VAL 16 HG23 0.00 0.00 -0.01 -0.04 0.95 0.91 2kq2A4 ASN 17 H 0.05 0.18 0.16 -0.55 8.53 8.37 2kq2A4 ASN 17 HA 0.00 0.05 0.33 -0.75 4.76 4.39 2kq2A4 ASN 17 HB2 0.01 -0.02 -0.14 -0.04 2.88 2.68 2kq2A4 ASN 17 HB3 0.02 0.20 -0.03 -0.04 2.79 2.93 2kq2A4 ASN 17 HD21 -0.05 -0.03 0.05 -0.04 7.03 6.96 2kq2A4 ASN 17 HD22 -0.05 -0.00 0.05 -0.04 7.74 7.69 2kq2A4 GLY 18 H 0.11 -0.00 -0.30 -0.55 8.43 7.69 2kq2A4 GLY 18 HA2 0.09 -0.02 0.24 -0.51 4.01 3.81 2kq2A4 GLY 18 HA3 0.05 0.12 0.48 -0.51 4.01 4.15 2kq2A4 GLN 19 H 0.09 0.37 -0.45 -0.55 8.47 7.93 2kq2A4 GLN 19 HA -0.08 0.18 0.97 -0.75 4.36 4.67 2kq2A4 GLN 19 HB2 -0.00 0.09 0.05 -0.04 2.15 2.24 2kq2A4 GLN 19 HB3 -0.10 -0.03 0.06 -0.04 2.02 1.91 2kq2A4 GLN 19 HG2 -0.07 -0.00 -0.06 -0.04 2.40 2.23 2kq2A4 GLN 19 HG3 -0.01 0.12 -0.22 -0.04 2.39 2.24 2kq2A4 GLN 19 HE21 -0.02 0.05 0.03 -0.04 6.97 6.99 2kq2A4 GLN 19 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 2kq2A4 TYR 20 H -0.46 0.27 0.20 -0.55 8.29 7.75 2kq2A4 TYR 20 HA 0.14 0.12 0.90 -0.75 4.56 4.98 2kq2A4 TYR 20 HB2 0.34 -0.02 -0.03 -0.04 3.06 3.31 2kq2A4 TYR 20 HB3 0.14 0.02 -0.14 -0.04 2.98 2.96 2kq2A4 TYR 20 HD2 -0.09 -0.03 -0.19 -0.04 7.15 6.79 2kq2A4 TYR 20 HE2 -0.09 0.01 0.02 -0.04 6.85 6.75 2kq2A4 ALA 21 H 0.25 0.26 0.15 -0.55 8.40 8.51 2kq2A4 ALA 21 HA -0.05 -0.00 0.76 -0.75 4.34 4.29 2kq2A4 ALA 21 HB3 -0.10 0.08 -0.12 -0.04 1.41 1.22 2kq2A4 TRP 22 H -0.37 0.66 0.30 -0.55 7.97 8.01 2kq2A4 TRP 22 HA 0.03 0.09 1.05 -0.75 4.62 5.04 2kq2A4 TRP 22 HB2 0.07 -0.01 -0.01 -0.04 3.23 3.25 2kq2A4 TRP 22 HB3 0.21 0.00 -0.02 -0.04 3.23 3.38 2kq2A4 TRP 22 HD1 -0.62 -0.07 -0.27 -0.04 7.22 6.22 2kq2A4 TRP 22 HE1 -0.11 0.30 -0.28 -0.04 10.20 10.07 2kq2A4 TRP 22 HE3 0.61 0.02 -0.32 -0.04 7.59 7.86 2kq2A4 TRP 22 HZ2 0.26 0.04 -0.05 -0.04 7.44 7.65 2kq2A4 TRP 22 HZ3 0.53 -0.01 -0.18 -0.04 7.13 7.43 2kq2A4 TRP 22 HH2 0.36 -0.07 -0.09 -0.04 7.19 7.36 2kq2A4 ALA 23 H -0.06 0.16 0.20 -0.55 8.40 8.15 2kq2A4 ALA 23 HA -0.07 0.22 1.14 -0.75 4.34 4.88 2kq2A4 ALA 23 HB3 -0.08 0.00 -0.01 -0.04 1.41 1.28 2kq2A4 TYR 24 H 0.05 0.66 0.36 -0.55 8.29 8.81 2kq2A4 TYR 24 HA -0.03 0.15 0.70 -0.75 4.56 4.63 2kq2A4 TYR 24 HB2 0.02 -0.03 -0.04 -0.04 3.06 2.97 2kq2A4 TYR 24 HB3 -0.58 0.02 -0.09 -0.04 2.98 2.29 2kq2A4 TYR 24 HD2 0.35 0.01 -0.19 -0.04 7.15 7.27 2kq2A4 TYR 24 HE2 0.50 -0.02 -0.16 -0.04 6.85 7.14 2kq2A4 ALA 25 H 0.01 0.60 0.24 -0.55 8.40 8.70 2kq2A4 ALA 25 HA -0.12 0.19 1.14 -0.75 4.34 4.80 2kq2A4 ALA 25 HB3 0.03 -0.01 0.07 -0.04 1.41 1.45 2kq2A4 PHE 26 H 0.10 0.78 0.27 -0.55 8.34 8.94 2kq2A4 PHE 26 HA 0.19 0.08 0.66 -0.75 4.62 4.80 2kq2A4 PHE 26 HB2 0.21 -0.02 0.27 -0.04 3.15 3.57 2kq2A4 PHE 26 HB3 0.12 0.03 0.04 -0.04 3.06 3.22 2kq2A4 PHE 26 HD2 0.34 0.05 -0.06 -0.04 7.28 7.56 2kq2A4 PHE 26 HE2 0.19 -0.00 -0.14 -0.04 7.38 7.39 2kq2A4 PHE 26 HZ 0.05 -0.03 -0.17 -0.04 7.32 7.13 2kq2A4 VAL 27 H 0.19 0.31 0.30 -0.55 8.24 8.50 2kq2A4 VAL 27 HA 0.05 0.18 0.97 -0.75 4.13 4.57 2kq2A4 VAL 27 HB 0.04 -0.07 -0.18 -0.04 2.12 1.86 2kq2A4 VAL 27 HG13 0.02 0.10 0.25 -0.04 0.97 1.29 2kq2A4 VAL 27 HG23 -0.25 -0.04 -0.40 -0.04 0.95 0.21 2kq2A4 LYS 28 H -0.07 0.50 0.32 -0.55 8.42 8.61 2kq2A4 LYS 28 HA -0.41 0.14 0.92 -0.75 4.32 4.23 2kq2A4 LYS 28 HB2 -0.23 0.06 0.02 -0.04 1.87 1.68 2kq2A4 LYS 28 HB3 -0.40 0.03 0.04 -0.04 1.79 1.41 2kq2A4 LYS 28 HG2 -1.57 0.05 -0.18 -0.04 1.46 -0.28 2kq2A4 LYS 28 HG3 -0.34 -0.08 -0.28 -0.04 1.46 0.72 2kq2A4 LYS 28 HD2 -0.26 0.03 -0.05 -0.04 1.69 1.36 2kq2A4 LYS 28 HD3 -0.28 0.03 -0.06 -0.04 1.68 1.33 2kq2A4 LYS 28 HE2 -0.06 0.01 -0.08 -0.04 2.99 2.81 2kq2A4 LYS 28 HE3 -0.10 -0.05 -0.09 -0.04 2.99 2.71 2kq2A4 ASP 29 H -0.05 0.20 0.10 -0.55 8.40 8.10 2kq2A4 ASP 29 HA -0.00 0.07 0.30 -0.75 4.63 4.25 2kq2A4 ASP 29 HB2 -0.03 0.00 -0.13 -0.04 2.71 2.51 2kq2A4 ASP 29 HB3 -0.02 0.23 -0.22 -0.04 2.70 2.65 2kq2A4 GLY 30 H -0.06 -0.01 -0.82 -0.55 8.43 7.00 2kq2A4 GLY 30 HA2 -0.15 -0.04 0.20 -0.51 4.01 3.51 2kq2A4 GLY 30 HA3 -0.03 0.20 0.73 -0.51 4.01 4.41 2kq2A4 LYS 31 H -0.00 0.53 -0.15 -0.55 8.42 8.24 2kq2A4 LYS 31 HA 0.35 0.08 0.63 -0.75 4.32 4.62 2kq2A4 LYS 31 HB2 0.12 0.02 -0.01 -0.04 1.87 1.97 2kq2A4 LYS 31 HB3 0.14 0.07 -0.07 -0.04 1.79 1.89 2kq2A4 LYS 31 HG2 0.07 0.01 -0.11 -0.04 1.46 1.38 2kq2A4 LYS 31 HG3 0.05 -0.00 -0.22 -0.04 1.46 1.24 2kq2A4 LYS 31 HD2 0.08 -0.08 -0.31 -0.04 1.69 1.34 2kq2A4 LYS 31 HD3 0.09 0.02 -0.17 -0.04 1.68 1.58 2kq2A4 LYS 31 HE2 0.01 0.13 -0.01 -0.04 2.99 3.07 2kq2A4 LYS 31 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.82 2kq2A4 VAL 32 H 0.21 0.15 0.09 -0.55 8.24 8.13 2kq2A4 VAL 32 HA 0.10 0.07 0.57 -0.75 4.13 4.12 2kq2A4 VAL 32 HB -0.05 0.04 0.05 -0.04 2.12 2.11 2kq2A4 VAL 32 HG13 -0.09 -0.03 -0.38 -0.04 0.97 0.43 2kq2A4 VAL 32 HG23 0.21 -0.01 -0.07 -0.04 0.95 1.05 2kq2A4 HIS 33 H 0.19 0.71 0.51 -0.55 8.41 9.28 2kq2A4 HIS 33 HA 0.05 0.13 0.61 -0.75 4.63 4.67 2kq2A4 HIS 33 HB2 0.02 -0.00 0.13 -0.04 3.26 3.37 2kq2A4 HIS 33 HB3 0.09 0.00 0.15 -0.04 3.20 3.39 2kq2A4 HIS 33 HD2 0.01 -0.04 -0.08 -0.04 6.97 6.81 2kq2A4 HIS 33 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2kq2A4 TYR 34 H 0.25 0.24 0.14 -0.55 8.29 8.38 2kq2A4 TYR 34 HA -0.02 0.14 0.48 -0.75 4.56 4.41 2kq2A4 TYR 34 HB2 0.01 0.18 0.01 -0.04 3.06 3.22 2kq2A4 TYR 34 HB3 0.23 -0.08 -0.03 -0.04 2.98 3.07 2kq2A4 TYR 34 HD2 0.32 0.00 -0.06 -0.04 7.15 7.38 2kq2A4 TYR 34 HE2 0.20 -0.00 -0.06 -0.04 6.85 6.95 2kq2A4 GLU 35 H -0.59 0.31 0.15 -0.55 8.60 7.93 2kq2A4 GLU 35 HA -0.33 0.29 0.96 -0.75 4.29 4.46 2kq2A4 GLU 35 HB2 -0.25 0.02 0.03 -0.04 2.09 1.85 2kq2A4 GLU 35 HB3 -0.30 -0.06 -0.15 -0.04 1.99 1.43 2kq2A4 GLU 35 HG2 -0.34 0.05 -0.12 -0.04 2.34 1.89 2kq2A4 GLU 35 HG3 -1.08 -0.02 -0.13 -0.04 2.34 1.06 2kq2A4 ASP 36 H -0.21 0.56 0.37 -0.55 8.40 8.57 2kq2A4 ASP 36 HA -0.14 0.12 0.42 -0.75 4.63 4.28 2kq2A4 ASP 36 HB2 -0.31 0.12 -0.22 -0.04 2.71 2.26 2kq2A4 ASP 36 HB3 0.02 -0.07 -0.09 -0.04 2.70 2.51 2kq2A4 ALA 37 H -0.11 0.30 0.18 -0.55 8.40 8.22 2kq2A4 ALA 37 HA -0.23 0.14 1.07 -0.75 4.34 4.57 2kq2A4 ALA 37 HB3 -0.13 0.04 -0.24 -0.04 1.41 1.04 2kq2A4 ASP 38 H -0.81 0.80 0.39 -0.55 8.40 8.23 2kq2A4 ASP 38 HA -0.37 0.22 0.86 -0.75 4.63 4.58 2kq2A4 ASP 38 HB2 -0.74 -0.11 -0.09 -0.04 2.71 1.73 2kq2A4 ASP 38 HB3 -1.43 0.05 0.02 -0.04 2.70 1.30 2kq2A4 VAL 39 H -0.25 0.15 0.18 -0.55 8.24 7.77 2kq2A4 VAL 39 HA -0.24 0.10 0.97 -0.75 4.13 4.21 2kq2A4 VAL 39 HB -0.16 0.10 0.18 -0.04 2.12 2.19 2kq2A4 VAL 39 HG13 -0.16 0.02 -0.05 -0.04 0.97 0.75 2kq2A4 VAL 39 HG23 -0.06 -0.00 -0.04 -0.04 0.95 0.81 2kq2A4 GLY 40 H -0.11 0.24 0.16 -0.55 8.43 8.18 2kq2A4 GLY 40 HA2 -0.07 -0.04 0.52 -0.51 4.01 3.92 2kq2A4 GLY 40 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 2kq2A4 LYS 41 H 0.09 0.08 0.17 -0.55 8.42 8.21 2kq2A4 LYS 41 HA 0.09 0.24 0.85 -0.75 4.32 4.74 2kq2A4 LYS 41 HB2 0.16 -0.18 0.16 -0.04 1.87 1.97 2kq2A4 LYS 41 HB3 0.16 0.11 -0.22 -0.04 1.79 1.80 2kq2A4 LYS 41 HG2 0.37 -0.06 0.03 -0.04 1.46 1.76 2kq2A4 LYS 41 HG3 0.30 0.01 -0.16 -0.04 1.46 1.58 2kq2A4 LYS 41 HD2 0.44 0.17 0.04 -0.04 1.69 2.30 2kq2A4 LYS 41 HD3 0.65 -0.07 -0.03 -0.04 1.68 2.19 2kq2A4 LYS 41 HE2 0.24 -0.03 -0.02 -0.04 2.99 3.14 2kq2A4 LYS 41 HE3 0.17 0.01 0.02 -0.04 2.99 3.14 2kq2A4 ASN 42 H 0.14 0.14 0.17 -0.55 8.53 8.43 2kq2A4 ASN 42 HA 0.18 0.32 0.94 -0.75 4.76 5.45 2kq2A4 ASN 42 HB2 0.09 0.06 0.08 -0.04 2.88 3.08 2kq2A4 ASN 42 HB3 0.10 -0.20 0.04 -0.04 2.79 2.69 2kq2A4 ASN 42 HD21 0.07 -0.05 0.04 -0.04 7.03 7.05 2kq2A4 ASN 42 HD22 0.08 0.07 0.05 -0.04 7.74 7.89 2kq2A4 PRO 43 HA 0.17 0.11 0.37 -0.51 4.44 4.58 2kq2A4 PRO 43 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 2kq2A4 PRO 43 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2kq2A4 PRO 43 HG2 0.08 0.07 0.12 -0.04 2.03 2.25 2kq2A4 PRO 43 HG3 0.11 0.17 0.11 -0.04 2.03 2.38 2kq2A4 PRO 43 HD2 0.17 0.14 0.33 -0.04 3.68 4.28 2kq2A4 PRO 43 HD3 0.34 0.14 0.26 -0.04 3.65 4.34 2kq2A4 ALA 44 H 0.09 0.13 -0.38 -0.55 8.40 7.69 2kq2A4 ALA 44 HA 0.04 0.14 0.45 -0.75 4.34 4.22 2kq2A4 ALA 44 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 2kq2A4 ALA 45 H 0.11 0.44 -0.46 -0.55 8.40 7.95 2kq2A4 ALA 45 HA 0.07 0.15 0.64 -0.75 4.34 4.44 2kq2A4 ALA 45 HB3 0.12 0.03 0.12 -0.04 1.41 1.65 2kq2A4 ALA 46 H 0.08 0.40 -0.54 -0.55 8.40 7.79 2kq2A4 ALA 46 HA 0.10 -0.00 0.40 -0.75 4.34 4.09 2kq2A4 ALA 46 HB3 0.04 0.02 0.07 -0.04 1.41 1.51 2kq2A4 THR 47 H 0.05 0.17 -0.51 -0.55 8.28 7.43 2kq2A4 THR 47 HA 0.03 0.09 0.42 -0.75 4.39 4.18 2kq2A4 THR 47 HB 0.02 0.02 -0.03 -0.04 4.32 4.30 2kq2A4 THR 47 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2kq2A4 MET 48 H 0.06 0.18 -0.26 -0.55 8.47 7.90 2kq2A4 MET 48 HA 0.04 0.19 0.69 -0.75 4.52 4.68 2kq2A4 MET 48 HB2 0.07 0.04 0.10 -0.04 2.15 2.32 2kq2A4 MET 48 HB3 0.05 -0.03 -0.03 -0.04 2.03 1.98 2kq2A4 MET 48 HG2 0.03 0.04 -0.02 -0.04 2.63 2.64 2kq2A4 MET 48 HG3 0.04 -0.05 -0.06 -0.04 2.56 2.45 2kq2A4 MET 48 HE3 0.05 0.00 0.03 -0.04 2.10 2.14 2kq2A4 ARG 49 H 0.10 0.53 0.06 -0.55 8.46 8.59 2kq2A4 ARG 49 HA 0.16 0.01 0.32 -0.75 4.34 4.08 2kq2A4 ARG 49 HB2 0.07 0.34 -0.10 -0.04 1.90 2.17 2kq2A4 ARG 49 HB3 0.11 -0.30 -0.18 -0.04 1.80 1.39 2kq2A4 ARG 49 HG2 0.09 -0.12 -0.10 -0.04 1.67 1.51 2kq2A4 ARG 49 HG3 0.06 0.44 -0.25 -0.04 1.67 1.87 2kq2A4 ARG 49 HD2 0.03 0.09 -0.15 -0.04 3.22 3.14 2kq2A4 ARG 49 HD3 0.04 -0.13 -0.26 -0.04 3.22 2.83 2kq2A4 ASN 50 H 0.09 0.87 0.07 -0.55 8.53 9.01 2kq2A4 ASN 50 HA 0.09 0.12 0.36 -0.75 4.76 4.58 2kq2A4 ASN 50 HB2 0.07 0.05 -0.06 -0.04 2.88 2.90 2kq2A4 ASN 50 HB3 0.10 0.04 0.24 -0.04 2.79 3.13 2kq2A4 ASN 50 HD21 -0.04 -0.03 0.03 -0.04 7.03 6.95 2kq2A4 ASN 50 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 2kq2A4 VAL 51 H 0.19 0.35 0.27 -0.55 8.24 8.51 2kq2A4 VAL 51 HA 0.41 0.13 0.47 -0.75 4.13 4.38 2kq2A4 VAL 51 HB 0.53 0.05 -0.01 -0.04 2.12 2.64 2kq2A4 VAL 51 HG13 0.65 -0.01 -0.11 -0.04 0.97 1.46 2kq2A4 VAL 51 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 2kq2A4 ALA 52 H 0.32 0.49 -0.35 -0.55 8.40 8.31 2kq2A4 ALA 52 HA 0.26 0.02 0.11 -0.75 4.34 3.98 2kq2A4 ALA 52 HB3 0.22 0.03 0.02 -0.04 1.41 1.64 2kq2A4 GLY 53 H 0.10 0.17 -0.85 -0.55 8.43 7.31 2kq2A4 GLY 53 HA2 0.00 0.12 0.43 -0.51 4.01 4.05 2kq2A4 GLY 53 HA3 -0.02 0.13 0.22 -0.51 4.01 3.83 2kq2A4 GLU 54 H -0.07 0.27 -0.06 -0.55 8.60 8.19 2kq2A4 GLU 54 HA -0.18 0.11 0.47 -0.75 4.29 3.93 2kq2A4 GLU 54 HB2 -0.14 0.08 0.08 -0.04 2.09 2.07 2kq2A4 GLU 54 HB3 -0.32 -0.02 -0.03 -0.04 1.99 1.59 2kq2A4 GLU 54 HG2 -1.01 0.01 -0.02 -0.04 2.34 1.28 2kq2A4 GLU 54 HG3 -0.31 0.03 -0.00 -0.04 2.34 2.01 2kq2A4 ILE 55 H 0.11 0.41 -0.30 -0.55 8.25 7.92 2kq2A4 ILE 55 HA 0.06 0.03 0.36 -0.75 4.18 3.88 2kq2A4 ILE 55 HB 0.10 0.05 -0.00 -0.04 1.89 2.00 2kq2A4 ILE 55 HG12 0.44 0.24 -0.23 -0.04 1.49 1.89 2kq2A4 ILE 55 HG13 0.41 -0.04 -0.24 -0.04 1.21 1.30 2kq2A4 ILE 55 HG23 -0.20 0.00 -0.19 -0.04 0.93 0.50 2kq2A4 ILE 55 HD13 0.38 -0.01 -0.14 -0.04 0.88 1.08 2kq2A4 ALA 56 H -0.00 0.49 -0.35 -0.55 8.40 7.99 2kq2A4 ALA 56 HA 0.01 0.01 0.38 -0.75 4.34 3.98 2kq2A4 ALA 56 HB3 0.00 0.07 0.11 -0.04 1.41 1.55 2kq2A4 ALA 57 H -0.07 0.31 -0.32 -0.55 8.40 7.77 2kq2A4 ALA 57 HA -0.05 0.06 0.43 -0.75 4.34 4.03 2kq2A4 ALA 57 HB3 -0.13 0.05 0.08 -0.04 1.41 1.37 2kq2A4 ALA 58 H -0.12 0.40 -0.34 -0.55 8.40 7.79 2kq2A4 ALA 58 HA -0.09 0.04 0.45 -0.75 4.34 3.98 2kq2A4 ALA 58 HB3 -0.17 0.04 0.07 -0.04 1.41 1.31 2kq2A4 LEU 59 H -0.03 0.49 -0.25 -0.55 8.37 8.03 2kq2A4 LEU 59 HA -0.10 0.03 0.45 -0.75 4.35 3.97 2kq2A4 LEU 59 HB2 -0.09 0.02 0.10 -0.04 1.64 1.63 2kq2A4 LEU 59 HB3 -0.02 0.21 0.14 -0.04 1.64 1.93 2kq2A4 LEU 59 HG -0.24 -0.02 -0.14 -0.04 1.64 1.20 2kq2A4 LEU 59 HD13 -0.16 -0.01 0.03 -0.04 0.93 0.75 2kq2A4 LEU 59 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 2kq2A4 TYR 60 H 0.21 0.37 -0.25 -0.55 8.29 8.08 2kq2A4 TYR 60 HA -0.05 0.04 0.51 -0.75 4.56 4.31 2kq2A4 TYR 60 HB2 -0.06 0.14 0.13 -0.04 3.06 3.24 2kq2A4 TYR 60 HB3 -0.04 -0.01 0.03 -0.04 2.98 2.92 2kq2A4 TYR 60 HD2 -0.05 0.19 0.07 -0.04 7.15 7.31 2kq2A4 TYR 60 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 2kq2A4 ALA 61 H 0.05 0.30 -0.37 -0.55 8.40 7.84 2kq2A4 ALA 61 HA 0.04 0.04 0.62 -0.75 4.34 4.28 2kq2A4 ALA 61 HB3 0.03 0.06 0.14 -0.04 1.41 1.59 2kq2A4 VAL 62 H -0.03 0.55 -0.11 -0.55 8.24 8.10 2kq2A4 VAL 62 HA 0.01 0.04 0.47 -0.75 4.13 3.90 2kq2A4 VAL 62 HB -0.09 0.17 0.23 -0.04 2.12 2.39 2kq2A4 VAL 62 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 2kq2A4 VAL 62 HG23 -0.07 0.07 0.03 -0.04 0.95 0.94 2kq2A4 LYS 63 H -0.08 0.61 -0.04 -0.55 8.42 8.36 2kq2A4 LYS 63 HA -0.06 0.05 0.38 -0.75 4.32 3.94 2kq2A4 LYS 63 HB2 -0.10 -0.02 0.07 -0.04 1.87 1.77 2kq2A4 LYS 63 HB3 -0.18 0.01 0.11 -0.04 1.79 1.69 2kq2A4 LYS 63 HG2 -0.14 -0.06 0.29 -0.04 1.46 1.51 2kq2A4 LYS 63 HG3 -0.05 0.08 -0.09 -0.04 1.46 1.35 2kq2A4 LYS 63 HD2 -0.47 -0.02 -0.04 -0.04 1.69 1.12 2kq2A4 LYS 63 HD3 -0.81 -0.06 0.01 -0.04 1.68 0.78 2kq2A4 LYS 63 HE2 -0.20 -0.03 -0.03 -0.04 2.99 2.70 2kq2A4 LYS 63 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.89 2kq2A4 LYS 64 H -0.00 0.30 -0.58 -0.55 8.42 7.59 2kq2A4 LYS 64 HA 0.01 0.05 0.54 -0.75 4.32 4.16 2kq2A4 LYS 64 HB2 0.04 0.27 0.21 -0.04 1.87 2.34 2kq2A4 LYS 64 HB3 0.03 0.05 0.16 -0.04 1.79 1.98 2kq2A4 LYS 64 HG2 0.03 -0.07 -0.00 -0.04 1.46 1.38 2kq2A4 LYS 64 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.33 2kq2A4 LYS 64 HD2 0.02 -0.01 0.05 -0.04 1.69 1.72 2kq2A4 LYS 64 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 2kq2A4 LYS 64 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2kq2A4 LYS 64 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2kq2A4 ALA 65 H 0.01 0.64 -0.04 -0.55 8.40 8.47 2kq2A4 ALA 65 HA 0.02 -0.05 0.37 -0.75 4.34 3.92 2kq2A4 ALA 65 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 2kq2A4 SER 66 H 0.01 0.46 -0.25 -0.55 8.46 8.13 2kq2A4 SER 66 HA 0.01 0.08 0.41 -0.75 4.49 4.25 2kq2A4 SER 66 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2kq2A4 SER 66 HB3 -0.00 0.10 0.08 -0.04 3.93 4.06 2kq2A4 GLN 67 H 0.00 0.30 -0.32 -0.55 8.47 7.90 2kq2A4 GLN 67 HA 0.00 0.04 0.49 -0.75 4.36 4.14 2kq2A4 GLN 67 HB2 0.01 0.15 0.19 -0.04 2.15 2.45 2kq2A4 GLN 67 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 2kq2A4 GLN 67 HG2 0.00 -0.05 0.03 -0.04 2.40 2.35 2kq2A4 GLN 67 HG3 -0.00 0.21 0.12 -0.04 2.39 2.68 2kq2A4 GLN 67 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 2kq2A4 GLN 67 HE22 0.00 -0.06 -0.01 -0.04 7.69 7.58 2kq2A4 LEU 68 H 0.01 0.41 -0.15 -0.55 8.37 8.09 2kq2A4 LEU 68 HA 0.01 0.04 0.45 -0.75 4.35 4.10 2kq2A4 LEU 68 HB2 0.01 0.03 0.03 -0.04 1.64 1.68 2kq2A4 LEU 68 HB3 0.01 -0.03 0.08 -0.04 1.64 1.67 2kq2A4 LEU 68 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 2kq2A4 LEU 68 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2kq2A4 LEU 68 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.75 2kq2A4 GLY 69 H 0.01 0.45 -0.25 -0.55 8.43 8.09 2kq2A4 GLY 69 HA2 0.01 0.05 0.27 -0.51 4.01 3.82 2kq2A4 GLY 69 HA3 0.01 0.08 0.67 -0.51 4.01 4.26 2kq2A4 VAL 70 H 0.01 0.30 0.06 -0.55 8.24 8.06 2kq2A4 VAL 70 HA 0.01 0.18 0.88 -0.75 4.13 4.44 2kq2A4 VAL 70 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 2kq2A4 VAL 70 HG13 0.02 0.01 -0.20 -0.04 0.97 0.75 2kq2A4 VAL 70 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.82 2kq2A4 LYS 71 H 0.00 0.17 0.22 -0.55 8.42 8.25 2kq2A4 LYS 71 HA 0.01 0.15 0.83 -0.75 4.32 4.57 2kq2A4 LYS 71 HB2 0.03 0.15 0.09 -0.04 1.87 2.09 2kq2A4 LYS 71 HB3 0.01 0.08 -0.15 -0.04 1.79 1.69 2kq2A4 LYS 71 HG2 0.00 -0.09 -0.01 -0.04 1.46 1.32 2kq2A4 LYS 71 HG3 0.00 -0.05 -0.29 -0.04 1.46 1.09 2kq2A4 LYS 71 HD2 -0.00 -0.09 -0.09 -0.04 1.69 1.47 2kq2A4 LYS 71 HD3 0.00 0.04 -0.11 -0.04 1.68 1.57 2kq2A4 LYS 71 HE2 0.00 0.16 -0.08 -0.04 2.99 3.04 2kq2A4 LYS 71 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 2kq2A4 ILE 72 H 0.02 0.90 0.47 -0.55 8.25 9.09 2kq2A4 ILE 72 HA -0.10 0.12 0.95 -0.75 4.18 4.41 2kq2A4 ILE 72 HB -0.40 0.15 0.27 -0.04 1.89 1.87 2kq2A4 ILE 72 HG12 -0.18 -0.02 -0.05 -0.04 1.49 1.20 2kq2A4 ILE 72 HG13 0.00 0.15 0.07 -0.04 1.21 1.39 2kq2A4 ILE 72 HG23 -0.47 -0.06 0.00 -0.04 0.93 0.36 2kq2A4 ILE 72 HD13 -0.04 -0.04 -0.29 -0.04 0.88 0.46 2kq2A4 ARG 73 H -0.04 0.60 0.34 -0.55 8.46 8.80 2kq2A4 ARG 73 HA 0.10 0.16 1.14 -0.75 4.34 4.98 2kq2A4 ARG 73 HB2 0.05 -0.08 0.05 -0.04 1.90 1.88 2kq2A4 ARG 73 HB3 0.06 0.04 0.02 -0.04 1.80 1.88 2kq2A4 ARG 73 HG2 0.03 0.09 -0.22 -0.04 1.67 1.53 2kq2A4 ARG 73 HG3 0.02 -0.01 -0.26 -0.04 1.67 1.38 2kq2A4 ARG 73 HD2 0.04 -0.05 -0.09 -0.04 3.22 3.07 2kq2A4 ARG 73 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.12 2kq2A4 ILE 74 H 0.20 0.49 0.24 -0.55 8.25 8.63 2kq2A4 ILE 74 HA 0.15 0.08 1.05 -0.75 4.18 4.71 2kq2A4 ILE 74 HB 0.24 0.01 -0.03 -0.04 1.89 2.08 2kq2A4 ILE 74 HG12 0.19 -0.06 -0.49 -0.04 1.49 1.09 2kq2A4 ILE 74 HG13 0.23 0.13 -0.08 -0.04 1.21 1.45 2kq2A4 ILE 74 HG23 0.40 0.00 -0.16 -0.04 0.93 1.13 2kq2A4 ILE 74 HD13 0.33 -0.02 -0.16 -0.04 0.88 0.99 2kq2A4 LEU 75 H 0.08 0.83 0.24 -0.55 8.37 8.97 2kq2A4 LEU 75 HA 0.00 0.07 0.54 -0.75 4.35 4.21 2kq2A4 LEU 75 HB2 -0.23 -0.03 -0.08 -0.04 1.64 1.26 2kq2A4 LEU 75 HB3 -0.49 -0.07 0.10 -0.04 1.64 1.13 2kq2A4 LEU 75 HG -0.94 -0.04 -0.03 -0.04 1.64 0.59 2kq2A4 LEU 75 HD13 -0.30 -0.00 -0.11 -0.04 0.93 0.47 2kq2A4 LEU 75 HD23 -0.08 0.01 0.00 -0.04 0.89 0.78 2kq2A4 HIS 76 H 0.13 0.28 0.31 -0.55 8.41 8.59 2kq2A4 HIS 76 HA 0.05 0.03 0.43 -0.75 4.63 4.38 2kq2A4 HIS 76 HB2 -0.02 -0.04 0.01 -0.04 3.26 3.17 2kq2A4 HIS 76 HB3 -0.05 0.26 -0.06 -0.04 3.20 3.31 2kq2A4 HIS 76 HD2 0.00 0.19 0.29 -0.04 6.97 7.41 2kq2A4 HIS 76 HE1 -0.02 0.03 -0.09 -0.04 7.75 7.63 2kq2A4 ASP 77 H 0.02 0.31 0.13 -0.55 8.40 8.32 2kq2A4 ASP 77 HA -0.29 -0.04 0.34 -0.75 4.63 3.90 2kq2A4 ASP 77 HB2 -0.07 0.24 -0.06 -0.04 2.71 2.78 2kq2A4 ASP 77 HB3 0.01 0.07 -0.14 -0.04 2.70 2.59 2kq2A4 TYR 78 H -0.17 -0.22 0.27 -0.55 8.29 7.62 2kq2A4 TYR 78 HA -0.65 0.18 0.55 -0.75 4.56 3.88 2kq2A4 TYR 78 HB2 -0.26 0.13 -0.14 -0.04 3.06 2.76 2kq2A4 TYR 78 HB3 -0.17 0.01 -0.03 -0.04 2.98 2.75 2kq2A4 TYR 78 HD2 -0.18 0.01 -0.04 -0.04 7.15 6.90 2kq2A4 TYR 78 HE2 0.01 0.03 -0.01 -0.04 6.85 6.83 2kq2A4 ALA 79 H -0.15 -0.05 0.31 -0.55 8.40 7.96 2kq2A4 ALA 79 HA -0.51 0.26 0.69 -0.75 4.34 4.02 2kq2A4 ALA 79 HB3 -0.16 0.05 0.10 -0.04 1.41 1.36 2kq2A4 GLY 80 H -0.19 -0.08 0.15 -0.55 8.43 7.76 2kq2A4 GLY 80 HA2 0.06 0.15 0.36 -0.51 4.01 4.07 2kq2A4 GLY 80 HA3 0.02 0.09 0.35 -0.51 4.01 3.95 2kq2A4 ILE 81 H 0.00 0.05 -0.17 -0.55 8.25 7.59 2kq2A4 ILE 81 HA 0.48 0.11 0.35 -0.75 4.18 4.36 2kq2A4 ILE 81 HB 0.18 0.10 -0.04 -0.04 1.89 2.09 2kq2A4 ILE 81 HG12 -0.06 0.06 -0.16 -0.04 1.49 1.29 2kq2A4 ILE 81 HG13 -0.17 -0.28 -0.21 -0.04 1.21 0.51 2kq2A4 ILE 81 HG23 0.42 0.01 -0.09 -0.04 0.93 1.23 2kq2A4 ILE 81 HD13 -0.31 0.06 -0.24 -0.04 0.88 0.34 2kq2A4 ALA 82 H -0.41 0.01 -0.97 -0.55 8.40 6.49 2kq2A4 ALA 82 HA -0.29 0.11 0.36 -0.75 4.34 3.76 2kq2A4 ALA 82 HB3 -0.59 0.12 0.12 -0.04 1.41 1.02 2kq2A4 PHE 83 H -0.66 0.38 -0.25 -0.55 8.34 7.25 2kq2A4 PHE 83 HA -0.43 0.10 0.34 -0.75 4.62 3.87 2kq2A4 PHE 83 HB2 -1.34 0.09 0.13 -0.04 3.15 1.99 2kq2A4 PHE 83 HB3 -0.79 -0.05 0.00 -0.04 3.06 2.18 2kq2A4 PHE 83 HD2 -0.46 0.03 0.04 -0.04 7.28 6.85 2kq2A4 PHE 83 HE2 -0.21 -0.01 -0.22 -0.04 7.38 6.90 2kq2A4 PHE 83 HZ 0.09 -0.05 -0.19 -0.04 7.32 7.12 2kq2A4 TRP 84 H -0.44 0.24 -0.19 -0.55 7.97 7.03 2kq2A4 TRP 84 HA -0.87 -0.01 0.51 -0.75 4.62 3.49 2kq2A4 TRP 84 HB2 -0.12 0.11 0.01 -0.04 3.23 3.19 2kq2A4 TRP 84 HB3 -0.24 0.03 0.03 -0.04 3.23 3.01 2kq2A4 TRP 84 HD1 -0.42 -0.01 -0.05 -0.04 7.22 6.69 2kq2A4 TRP 84 HE1 -0.24 -0.01 -0.10 -0.04 10.20 9.81 2kq2A4 TRP 84 HE3 -0.03 0.06 -0.00 -0.04 7.59 7.58 2kq2A4 TRP 84 HZ2 -1.88 -0.02 -0.11 -0.04 7.44 5.39 2kq2A4 TRP 84 HZ3 0.16 -0.09 -0.26 -0.04 7.13 6.90 2kq2A4 TRP 84 HH2 0.05 -0.04 -0.17 -0.04 7.19 6.99 2kq2A4 ALA 85 H -0.09 0.13 -0.44 -0.55 8.40 7.45 2kq2A4 ALA 85 HA -0.06 0.16 0.58 -0.75 4.34 4.26 2kq2A4 ALA 85 HB3 -0.11 0.01 0.10 -0.04 1.41 1.38 2kq2A4 THR 86 H -0.21 0.62 -0.05 -0.55 8.28 8.09 2kq2A4 THR 86 HA -0.12 0.12 0.64 -0.75 4.39 4.28 2kq2A4 THR 86 HB -0.18 -0.04 0.07 -0.04 4.32 4.12 2kq2A4 THR 86 HG23 -0.19 0.02 -0.12 -0.04 1.22 0.90 2kq2A4 GLY 87 H -0.32 0.03 -0.68 -0.55 8.43 6.92 2kq2A4 GLY 87 HA2 -0.85 -0.05 0.35 -0.51 4.01 2.94 2kq2A4 GLY 87 HA3 -0.19 0.10 0.41 -0.51 4.01 3.82 2kq2A4 GLU 88 H -0.50 0.36 0.14 -0.55 8.60 8.06 2kq2A4 GLU 88 HA -0.10 0.14 0.48 -0.75 4.29 4.06 2kq2A4 GLU 88 HB2 -0.08 0.01 0.09 -0.04 2.09 2.06 2kq2A4 GLU 88 HB3 -0.16 -0.00 0.09 -0.04 1.99 1.88 2kq2A4 GLU 88 HG2 -0.46 -0.01 -0.15 -0.04 2.34 1.68 2kq2A4 GLU 88 HG3 -0.10 0.06 -0.23 -0.04 2.34 2.03 2kq2A4 TRP 89 H -0.49 -0.03 -0.35 -0.55 7.97 6.55 2kq2A4 TRP 89 HA 0.07 0.13 0.70 -0.75 4.62 4.75 2kq2A4 TRP 89 HB2 0.09 -0.01 -0.00 -0.04 3.23 3.26 2kq2A4 TRP 89 HB3 0.12 -0.02 -0.01 -0.04 3.23 3.28 2kq2A4 TRP 89 HD1 0.08 0.02 -0.31 -0.04 7.22 6.97 2kq2A4 TRP 89 HE1 0.11 0.25 -0.10 -0.04 10.20 10.41 2kq2A4 TRP 89 HE3 0.26 -0.03 -0.07 -0.04 7.59 7.71 2kq2A4 TRP 89 HZ2 0.30 0.07 -0.02 -0.04 7.44 7.76 2kq2A4 TRP 89 HZ3 0.11 -0.02 -0.05 -0.04 7.13 7.13 2kq2A4 TRP 89 HH2 0.27 0.02 -0.05 -0.04 7.19 7.38 2kq2A4 LYS 90 H 0.25 0.07 0.18 -0.55 8.42 8.37 2kq2A4 LYS 90 HA 0.20 0.24 0.95 -0.75 4.32 4.96 2kq2A4 LYS 90 HB2 0.09 0.05 -0.01 -0.04 1.87 1.96 2kq2A4 LYS 90 HB3 0.11 0.09 0.05 -0.04 1.79 2.00 2kq2A4 LYS 90 HG2 0.14 -0.11 0.22 -0.04 1.46 1.67 2kq2A4 LYS 90 HG3 0.09 -0.02 0.07 -0.04 1.46 1.55 2kq2A4 LYS 90 HD2 0.08 -0.06 0.04 -0.04 1.69 1.71 2kq2A4 LYS 90 HD3 0.07 0.03 0.02 -0.04 1.68 1.75 2kq2A4 LYS 90 HE2 0.08 0.06 -0.02 -0.04 2.99 3.08 2kq2A4 LYS 90 HE3 0.10 0.03 0.03 -0.04 2.99 3.10 2kq2A4 ALA 91 H 0.15 0.22 0.11 -0.55 8.40 8.33 2kq2A4 ALA 91 HA 0.00 -0.07 0.25 -0.75 4.34 3.77 2kq2A4 ALA 91 HB3 0.09 0.11 0.12 -0.04 1.41 1.69 2kq2A4 LYS 92 H -0.03 0.11 0.25 -0.55 8.42 8.19 2kq2A4 LYS 92 HA 0.01 0.24 0.86 -0.75 4.32 4.68 2kq2A4 LYS 92 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.86 2kq2A4 LYS 92 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 2kq2A4 LYS 92 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 2kq2A4 LYS 92 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 2kq2A4 LYS 92 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 2kq2A4 LYS 92 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2kq2A4 LYS 92 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 2kq2A4 LYS 92 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2kq2A4 ASN 93 H 0.00 0.04 0.05 -0.55 8.53 8.07 2kq2A4 ASN 93 HA 0.02 0.28 0.62 -0.75 4.76 4.92 2kq2A4 ASN 93 HB2 0.04 -0.10 0.18 -0.04 2.88 2.95 2kq2A4 ASN 93 HB3 -0.00 0.23 -0.08 -0.04 2.79 2.89 2kq2A4 ASN 93 HD21 -0.05 0.13 -0.05 -0.04 7.03 7.02 2kq2A4 ASN 93 HD22 -0.06 0.04 -0.03 -0.04 7.74 7.66 2kq2A4 GLU 94 H 0.06 0.25 0.17 -0.55 8.60 8.53 2kq2A4 GLU 94 HA 0.06 0.18 0.57 -0.75 4.29 4.35 2kq2A4 GLU 94 HB2 0.05 0.06 0.10 -0.04 2.09 2.27 2kq2A4 GLU 94 HB3 0.05 0.07 0.09 -0.04 1.99 2.16 2kq2A4 GLU 94 HG2 0.11 0.01 -0.15 -0.04 2.34 2.26 2kq2A4 GLU 94 HG3 0.06 0.09 -0.00 -0.04 2.34 2.45 2kq2A4 PHE 95 H 0.17 0.05 -0.11 -0.55 8.34 7.91 2kq2A4 PHE 95 HA 0.04 0.15 0.36 -0.75 4.62 4.41 2kq2A4 PHE 95 HB2 -0.02 0.04 0.09 -0.04 3.15 3.22 2kq2A4 PHE 95 HB3 -0.08 -0.04 0.05 -0.04 3.06 2.95 2kq2A4 PHE 95 HD2 -0.09 -0.02 -0.10 -0.04 7.28 7.03 2kq2A4 PHE 95 HE2 -0.14 0.04 -0.05 -0.04 7.38 7.19 2kq2A4 PHE 95 HZ -0.01 0.05 -0.04 -0.04 7.32 7.28 2kq2A4 THR 96 H 0.07 0.06 -0.24 -0.55 8.28 7.62 2kq2A4 THR 96 HA -0.16 0.12 0.36 -0.75 4.39 3.97 2kq2A4 THR 96 HB -0.68 0.10 -0.09 -0.04 4.32 3.61 2kq2A4 THR 96 HG23 -0.52 0.01 -0.01 -0.04 1.22 0.66 2kq2A4 GLN 97 H 0.09 0.11 -0.30 -0.55 8.47 7.83 2kq2A4 GLN 97 HA 0.26 0.15 0.48 -0.75 4.36 4.50 2kq2A4 GLN 97 HB2 0.09 -0.01 0.19 -0.04 2.15 2.38 2kq2A4 GLN 97 HB3 0.08 0.06 0.03 -0.04 2.02 2.15 2kq2A4 GLN 97 HG2 0.15 -0.01 0.08 -0.04 2.40 2.57 2kq2A4 GLN 97 HG3 0.08 -0.00 0.04 -0.04 2.39 2.47 2kq2A4 GLN 97 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 2kq2A4 GLN 97 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2kq2A4 ALA 98 H 0.05 0.55 -0.08 -0.55 8.40 8.38 2kq2A4 ALA 98 HA 0.02 0.08 0.48 -0.75 4.34 4.17 2kq2A4 ALA 98 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2kq2A4 TYR 99 H 0.04 0.48 -0.23 -0.55 8.29 8.03 2kq2A4 TYR 99 HA -0.11 -0.01 0.35 -0.75 4.56 4.04 2kq2A4 TYR 99 HB2 -0.46 0.10 0.10 -0.04 3.06 2.77 2kq2A4 TYR 99 HB3 0.15 0.10 0.08 -0.04 2.98 3.27 2kq2A4 TYR 99 HD2 0.13 0.03 -0.10 -0.04 7.15 7.17 2kq2A4 TYR 99 HE2 0.13 -0.01 -0.06 -0.04 6.85 6.87 2kq2A4 ALA 100 H 0.30 0.33 -0.42 -0.55 8.40 8.05 2kq2A4 ALA 100 HA 0.11 0.09 0.52 -0.75 4.34 4.29 2kq2A4 ALA 100 HB3 0.11 0.09 0.09 -0.04 1.41 1.66 2kq2A4 LYS 101 H 0.01 0.26 -0.37 -0.55 8.42 7.76 2kq2A4 LYS 101 HA -0.06 0.13 0.67 -0.75 4.32 4.30 2kq2A4 LYS 101 HB2 -0.03 0.10 0.19 -0.04 1.87 2.08 2kq2A4 LYS 101 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.75 2kq2A4 LYS 101 HG2 0.02 0.16 0.13 -0.04 1.46 1.73 2kq2A4 LYS 101 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 2kq2A4 LYS 101 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 2kq2A4 LYS 101 HD3 -0.02 0.07 -0.10 -0.04 1.68 1.58 2kq2A4 LYS 101 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2kq2A4 LYS 101 HE3 0.02 0.07 -0.01 -0.04 2.99 3.03 2kq2A4 LEU 102 H -0.11 0.62 0.09 -0.55 8.37 8.43 2kq2A4 LEU 102 HA -0.14 0.04 0.46 -0.75 4.35 3.97 2kq2A4 LEU 102 HB2 -0.15 0.04 0.08 -0.04 1.64 1.58 2kq2A4 LEU 102 HB3 -0.08 -0.03 0.06 -0.04 1.64 1.56 2kq2A4 LEU 102 HG -0.04 -0.01 0.03 -0.04 1.64 1.58 2kq2A4 LEU 102 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.79 2kq2A4 LEU 102 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 2kq2A4 MET 103 H -0.28 0.27 -0.74 -0.55 8.47 7.17 2kq2A4 MET 103 HA -1.19 0.01 0.40 -0.75 4.52 2.98 2kq2A4 MET 103 HB2 -0.20 0.14 0.08 -0.04 2.15 2.13 2kq2A4 MET 103 HB3 -0.21 0.14 0.05 -0.04 2.03 1.97 2kq2A4 MET 103 HG2 -0.10 -0.06 -0.01 -0.04 2.63 2.41 2kq2A4 MET 103 HG3 0.03 -0.04 -0.09 -0.04 2.56 2.41 2kq2A4 MET 103 HE3 0.16 -0.00 -0.07 -0.04 2.10 2.15 2kq2A4 ASN 104 H -0.27 0.36 -0.25 -0.55 8.53 7.83 2kq2A4 ASN 104 HA -0.23 0.03 0.36 -0.75 4.76 4.16 2kq2A4 ASN 104 HB2 -0.13 0.02 0.13 -0.04 2.88 2.85 2kq2A4 ASN 104 HB3 -0.14 0.09 0.07 -0.04 2.79 2.78 2kq2A4 ASN 104 HD21 -0.08 0.03 -0.00 -0.04 7.03 6.94 2kq2A4 ASN 104 HD22 -0.06 -0.03 0.01 -0.04 7.74 7.61 2kq2A4 GLN 105 H -0.28 0.12 -0.49 -0.55 8.47 7.28 2kq2A4 GLN 105 HA -0.10 0.05 0.38 -0.75 4.36 3.93 2kq2A4 GLN 105 HB2 -0.11 -0.07 0.15 -0.04 2.15 2.08 2kq2A4 GLN 105 HB3 -0.08 0.12 0.12 -0.04 2.02 2.15 2kq2A4 GLN 105 HG2 -0.04 -0.00 0.06 -0.04 2.40 2.38 2kq2A4 GLN 105 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.29 2kq2A4 GLN 105 HE21 -0.02 0.03 0.01 -0.04 6.97 6.96 2kq2A4 GLN 105 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.55 2kq2A4 TYR 106 H -0.51 0.36 -0.19 -0.55 8.29 7.40 2kq2A4 TYR 106 HA -0.05 0.17 0.48 -0.75 4.56 4.41 2kq2A4 TYR 106 HB2 -0.00 -0.07 0.15 -0.04 3.06 3.09 2kq2A4 TYR 106 HB3 -0.03 -0.02 0.03 -0.04 2.98 2.91 2kq2A4 TYR 106 HD2 -0.03 -0.06 -0.10 -0.04 7.15 6.92 2kq2A4 TYR 106 HE2 -0.23 -0.07 -0.10 -0.04 6.85 6.40 2kq2A4 ARG 107 H -0.21 0.29 -0.74 -0.55 8.46 7.25 2kq2A4 ARG 107 HA -0.28 -0.05 0.75 -0.75 4.34 4.01 2kq2A4 ARG 107 HB2 -0.16 0.17 0.19 -0.04 1.90 2.06 2kq2A4 ARG 107 HB3 -0.21 -0.06 0.10 -0.04 1.80 1.58 2kq2A4 ARG 107 HG2 -0.30 -0.03 0.01 -0.04 1.67 1.32 2kq2A4 ARG 107 HG3 -0.25 0.02 0.17 -0.04 1.67 1.56 2kq2A4 ARG 107 HD2 -0.10 -0.07 0.02 -0.04 3.22 3.02 2kq2A4 ARG 107 HD3 -0.09 -0.05 -0.06 -0.04 3.22 2.98 2kq2A4 GLY 108 H -0.18 0.01 0.29 -0.55 8.43 8.01 2kq2A4 GLY 108 HA2 -0.07 0.00 0.32 -0.51 4.01 3.76 2kq2A4 GLY 108 HA3 -0.03 0.18 0.33 -0.51 4.01 3.98 2kq2A4 ILE 109 H 0.04 0.33 0.19 -0.55 8.25 8.26 2kq2A4 ILE 109 HA 0.05 0.23 0.77 -0.75 4.18 4.48 2kq2A4 ILE 109 HB 0.23 -0.02 0.17 -0.04 1.89 2.24 2kq2A4 ILE 109 HG12 0.05 0.12 0.09 -0.04 1.49 1.72 2kq2A4 ILE 109 HG13 0.05 0.08 0.03 -0.04 1.21 1.33 2kq2A4 ILE 109 HG23 0.09 -0.01 0.09 -0.04 0.93 1.06 2kq2A4 ILE 109 HD13 0.08 -0.01 0.03 -0.04 0.88 0.94 2kq2A4 TYR 110 H -0.04 -0.00 0.10 -0.55 8.29 7.80 2kq2A4 TYR 110 HA 0.01 0.52 0.66 -0.75 4.56 5.00 2kq2A4 TYR 110 HB2 0.06 -0.08 -0.04 -0.04 3.06 2.96 2kq2A4 TYR 110 HB3 0.03 0.04 -0.18 -0.04 2.98 2.83 2kq2A4 TYR 110 HD2 0.11 -0.03 -0.16 -0.04 7.15 7.03 2kq2A4 TYR 110 HE2 0.19 0.00 -0.08 -0.04 6.85 6.92 2kq2A4 SER 111 H 0.11 0.33 0.29 -0.55 8.46 8.64 2kq2A4 SER 111 HA -0.06 0.14 0.60 -0.75 4.49 4.42 2kq2A4 SER 111 HB2 -0.11 0.09 -0.14 -0.04 3.95 3.74 2kq2A4 SER 111 HB3 -0.07 0.00 -0.05 -0.04 3.93 3.78 2kq2A4 PHE 112 H -0.37 0.22 0.19 -0.55 8.34 7.83 2kq2A4 PHE 112 HA 0.08 0.30 1.14 -0.75 4.62 5.38 2kq2A4 PHE 112 HB2 0.09 -0.05 0.13 -0.04 3.15 3.28 2kq2A4 PHE 112 HB3 0.12 -0.06 0.01 -0.04 3.06 3.09 2kq2A4 PHE 112 HD2 0.08 -0.05 -0.05 -0.04 7.28 7.22 2kq2A4 PHE 112 HE2 0.09 0.01 0.02 -0.04 7.38 7.47 2kq2A4 PHE 112 HZ 0.13 0.03 0.04 -0.04 7.32 7.48 2kq2A4 GLU 113 H 0.15 0.27 0.30 -0.55 8.60 8.77 2kq2A4 GLU 113 HA 0.02 0.20 0.86 -0.75 4.29 4.62 2kq2A4 GLU 113 HB2 0.01 -0.01 -0.11 -0.04 2.09 1.94 2kq2A4 GLU 113 HB3 0.02 0.02 -0.12 -0.04 1.99 1.88 2kq2A4 GLU 113 HG2 -0.06 0.09 0.03 -0.04 2.34 2.36 2kq2A4 GLU 113 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 2kq2A4 LYS 114 H 0.05 0.19 0.13 -0.55 8.42 8.24 2kq2A4 LYS 114 HA 0.10 0.01 0.56 -0.75 4.32 4.23 2kq2A4 LYS 114 HB2 0.02 0.01 0.18 -0.04 1.87 2.04 2kq2A4 LYS 114 HB3 0.03 0.07 0.02 -0.04 1.79 1.86 2kq2A4 LYS 114 HG2 0.10 -0.01 -0.03 -0.04 1.46 1.48 2kq2A4 LYS 114 HG3 0.07 -0.01 0.06 -0.04 1.46 1.54 2kq2A4 LYS 114 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 2kq2A4 LYS 114 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2kq2A4 LYS 114 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2kq2A4 LYS 114 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2kq2A4 VAL 115 H 0.03 0.12 0.29 -0.55 8.24 8.14 2kq2A4 VAL 115 HA 0.00 0.16 0.80 -0.75 4.13 4.34 2kq2A4 VAL 115 HB -0.00 0.02 0.04 -0.04 2.12 2.14 2kq2A4 VAL 115 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 2kq2A4 VAL 115 HG23 -0.00 0.07 0.06 -0.04 0.95 1.04 2kq2A4 LYS 116 H -0.00 0.14 0.17 -0.55 8.42 8.17 2kq2A4 LYS 116 HA -0.03 0.23 0.90 -0.75 4.32 4.66 2kq2A4 LYS 116 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 2kq2A4 LYS 116 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 2kq2A4 LYS 116 HG2 0.03 -0.08 -0.35 -0.04 1.46 1.02 2kq2A4 LYS 116 HG3 0.02 0.05 -0.06 -0.04 1.46 1.43 2kq2A4 LYS 116 HD2 0.01 -0.11 0.17 -0.04 1.69 1.73 2kq2A4 LYS 116 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2kq2A4 LYS 116 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2kq2A4 LYS 116 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2kq2A4 ALA 117 H -0.02 0.28 0.04 -0.55 8.40 8.16 2kq2A4 ALA 117 HA 0.04 0.08 0.93 -0.75 4.34 4.64 2kq2A4 ALA 117 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.27 2kq2A4 HIS 118 H 0.13 0.15 0.08 -0.55 8.41 8.23 2kq2A4 HIS 118 HA 0.00 0.15 0.50 -0.75 4.63 4.53 2kq2A4 HIS 118 HB2 0.01 0.02 0.10 -0.04 3.26 3.35 2kq2A4 HIS 118 HB3 0.02 -0.08 0.09 -0.04 3.20 3.18 2kq2A4 HIS 118 HD2 0.01 -0.02 -0.14 -0.04 6.97 6.77 2kq2A4 HIS 118 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 2kq2A4 SER 119 H 0.10 -0.27 -0.05 -0.55 8.46 7.70 2kq2A4 SER 119 HA -0.04 0.24 0.59 -0.75 4.49 4.52 2kq2A4 SER 119 HB2 0.03 0.05 0.01 -0.04 3.95 3.99 2kq2A4 SER 119 HB3 0.01 0.10 -0.08 -0.04 3.93 3.93 2kq2A4 GLY 120 H 0.08 -0.21 0.03 -0.55 8.43 7.78 2kq2A4 GLY 120 HA2 0.08 -0.07 0.40 -0.51 4.01 3.91 2kq2A4 GLY 120 HA3 0.05 0.31 0.83 -0.51 4.01 4.70 2kq2A4 ASN 121 H 0.17 0.10 0.16 -0.55 8.53 8.41 2kq2A4 ASN 121 HA 0.13 0.21 0.55 -0.75 4.76 4.89 2kq2A4 ASN 121 HB2 0.34 -0.02 0.15 -0.04 2.88 3.30 2kq2A4 ASN 121 HB3 0.36 -0.06 0.15 -0.04 2.79 3.20 2kq2A4 ASN 121 HD21 0.16 0.08 0.05 -0.04 7.03 7.28 2kq2A4 ASN 121 HD22 0.30 0.00 0.06 -0.04 7.74 8.05 2kq2A4 GLU 122 H 0.07 0.24 0.19 -0.55 8.60 8.55 2kq2A4 GLU 122 HA -0.03 0.15 0.39 -0.75 4.29 4.04 2kq2A4 GLU 122 HB2 -0.32 -0.01 0.12 -0.04 2.09 1.85 2kq2A4 GLU 122 HB3 -0.22 0.06 0.04 -0.04 1.99 1.83 2kq2A4 GLU 122 HG2 -0.10 0.07 0.05 -0.04 2.34 2.31 2kq2A4 GLU 122 HG3 -0.06 0.05 0.06 -0.04 2.34 2.34 2kq2A4 PHE 123 H 0.16 0.07 -0.25 -0.55 8.34 7.77 2kq2A4 PHE 123 HA 0.08 0.13 0.38 -0.75 4.62 4.46 2kq2A4 PHE 123 HB2 -0.30 -0.03 0.01 -0.04 3.15 2.79 2kq2A4 PHE 123 HB3 -0.31 0.05 0.00 -0.04 3.06 2.76 2kq2A4 PHE 123 HD2 -0.09 -0.08 0.00 -0.04 7.28 7.07 2kq2A4 PHE 123 HE2 -0.03 -0.03 0.02 -0.04 7.38 7.30 2kq2A4 PHE 123 HZ -0.02 0.19 0.09 -0.04 7.32 7.54 2kq2A4 ASN 124 H 0.28 0.16 -0.39 -0.55 8.53 8.04 2kq2A4 ASN 124 HA 0.30 0.08 0.45 -0.75 4.76 4.83 2kq2A4 ASN 124 HB2 0.30 -0.07 0.08 -0.04 2.88 3.15 2kq2A4 ASN 124 HB3 0.17 0.15 0.06 -0.04 2.79 3.13 2kq2A4 ASN 124 HD21 0.09 0.06 -0.28 -0.04 7.03 6.85 2kq2A4 ASN 124 HD22 0.08 0.04 -0.10 -0.04 7.74 7.72 2kq2A4 ASP 125 H 0.11 0.42 -0.17 -0.55 8.40 8.21 2kq2A4 ASP 125 HA 0.05 0.05 0.34 -0.75 4.63 4.33 2kq2A4 ASP 125 HB2 0.02 0.05 0.02 -0.04 2.71 2.76 2kq2A4 ASP 125 HB3 0.00 0.09 0.11 -0.04 2.70 2.86 2kq2A4 TYR 126 H 0.16 0.34 -0.45 -0.55 8.29 7.79 2kq2A4 TYR 126 HA -0.02 0.07 0.32 -0.75 4.56 4.17 2kq2A4 TYR 126 HB2 -0.05 0.12 0.12 -0.04 3.06 3.21 2kq2A4 TYR 126 HB3 0.01 0.02 0.02 -0.04 2.98 3.00 2kq2A4 TYR 126 HD2 -0.07 -0.04 -0.04 -0.04 7.15 6.95 2kq2A4 TYR 126 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 2kq2A4 VAL 127 H 0.19 0.34 -0.22 -0.55 8.24 8.00 2kq2A4 VAL 127 HA 0.06 0.06 0.39 -0.75 4.13 3.88 2kq2A4 VAL 127 HB 0.06 0.03 -0.05 -0.04 2.12 2.12 2kq2A4 VAL 127 HG13 0.14 0.04 -0.10 -0.04 0.97 1.01 2kq2A4 VAL 127 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 2kq2A4 ASP 128 H 0.10 0.52 -0.26 -0.55 8.40 8.21 2kq2A4 ASP 128 HA 0.05 0.01 0.40 -0.75 4.63 4.33 2kq2A4 ASP 128 HB2 0.07 0.04 0.02 -0.04 2.71 2.79 2kq2A4 ASP 128 HB3 0.05 0.06 0.17 -0.04 2.70 2.94 2kq2A4 MET 129 H 0.04 0.68 -0.17 -0.55 8.47 8.48 2kq2A4 MET 129 HA 0.00 0.03 0.33 -0.75 4.52 4.13 2kq2A4 MET 129 HB2 -0.02 0.01 0.09 -0.04 2.15 2.20 2kq2A4 MET 129 HB3 0.01 0.13 0.12 -0.04 2.03 2.25 2kq2A4 MET 129 HG2 -0.01 -0.02 -0.26 -0.04 2.63 2.31 2kq2A4 MET 129 HG3 -0.02 -0.02 0.00 -0.04 2.56 2.48 2kq2A4 MET 129 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.99 2kq2A4 LYS 130 H 0.05 0.33 -0.38 -0.55 8.42 7.87 2kq2A4 LYS 130 HA 0.00 0.03 0.21 -0.75 4.32 3.82 2kq2A4 LYS 130 HB2 0.02 0.09 0.11 -0.04 1.87 2.04 2kq2A4 LYS 130 HB3 -0.04 -0.09 -0.17 -0.04 1.79 1.45 2kq2A4 LYS 130 HG2 0.10 0.09 -0.01 -0.04 1.46 1.60 2kq2A4 LYS 130 HG3 -0.02 -0.07 -0.20 -0.04 1.46 1.13 2kq2A4 LYS 130 HD2 -0.05 -0.20 0.04 -0.04 1.69 1.44 2kq2A4 LYS 130 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2kq2A4 LYS 130 HE2 0.06 0.00 -0.01 -0.04 2.99 3.01 2kq2A4 LYS 130 HE3 -0.05 0.18 -0.03 -0.04 2.99 3.05 2kq2A4 ALA 131 H -0.01 0.47 -0.19 -0.55 8.40 8.13 2kq2A4 ALA 131 HA -0.07 0.02 0.27 -0.75 4.34 3.80 2kq2A4 ALA 131 HB3 -0.03 0.00 0.00 -0.04 1.41 1.35 2kq2A4 LYS 132 H -0.01 0.44 -0.11 -0.55 8.42 8.19 2kq2A4 LYS 132 HA -0.01 0.06 0.27 -0.75 4.32 3.89 2kq2A4 LYS 132 HB2 0.00 0.12 0.08 -0.04 1.87 2.04 2kq2A4 LYS 132 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 2kq2A4 LYS 132 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 2kq2A4 LYS 132 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 2kq2A4 LYS 132 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 2kq2A4 LYS 132 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2kq2A4 LYS 132 HE2 0.01 0.05 -0.01 -0.04 2.99 2.99 2kq2A4 LYS 132 HE3 0.02 -0.00 0.06 -0.04 2.99 3.03 2kq2A4 SER 133 H -0.01 0.63 -0.13 -0.55 8.46 8.40 2kq2A4 SER 133 HA -0.01 0.15 0.65 -0.75 4.49 4.52 2kq2A4 SER 133 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.88 2kq2A4 SER 133 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 2kq2A4 ALA 134 H -0.03 0.33 -0.34 -0.55 8.40 7.82 2kq2A4 ALA 134 HA -0.04 0.05 0.47 -0.75 4.34 4.06 2kq2A4 ALA 134 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 2kq2A4 LEU 135 H -0.03 0.16 -0.63 -0.55 8.37 7.32 2kq2A4 LEU 135 HA -0.05 0.13 0.71 -0.75 4.35 4.39 2kq2A4 LEU 135 HB2 -0.02 0.07 0.03 -0.04 1.64 1.69 2kq2A4 LEU 135 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.60 2kq2A4 LEU 135 HG -0.04 0.30 -0.11 -0.04 1.64 1.74 2kq2A4 LEU 135 HD13 0.01 -0.04 -0.18 -0.04 0.93 0.68 2kq2A4 LEU 135 HD23 -0.08 -0.01 -0.20 -0.04 0.89 0.57 2kq2A4 GLY 136 H -0.02 0.25 -0.52 -0.55 8.43 7.59 2kq2A4 GLY 136 HA2 -0.02 0.05 0.25 -0.51 4.01 3.79 2kq2A4 GLY 136 HA3 -0.01 0.07 0.50 -0.51 4.01 4.06 2kq2A4 ILE 137 H -0.01 0.41 0.05 -0.55 8.25 8.15 2kq2A4 ILE 137 HA 0.02 0.06 0.68 -0.75 4.18 4.19 2kq2A4 ILE 137 HB 0.01 0.02 0.06 -0.04 1.89 1.94 2kq2A4 ILE 137 HG12 0.01 0.00 -0.12 -0.04 1.49 1.35 2kq2A4 ILE 137 HG13 0.00 -0.00 -0.20 -0.04 1.21 0.97 2kq2A4 ILE 137 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 2kq2A4 ILE 137 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 2kq2A4 ARG 138 H 0.03 0.15 0.13 -0.55 8.46 8.22 2kq2A4 ARG 138 HA 0.01 0.17 0.76 -0.75 4.34 4.52 2kq2A4 ARG 138 HB2 0.03 0.09 0.11 -0.04 1.90 2.09 2kq2A4 ARG 138 HB3 0.01 -0.21 0.21 -0.04 1.80 1.76 2kq2A4 ARG 138 HG2 -0.03 -0.03 0.01 -0.04 1.67 1.58 2kq2A4 ARG 138 HG3 -0.01 0.03 -0.14 -0.04 1.67 1.51 2kq2A4 ARG 138 HD2 0.01 0.05 -0.08 -0.04 3.22 3.16 2kq2A4 ARG 138 HD3 -0.00 -0.03 0.05 -0.04 3.22 3.19 2kq2A4 ASP 139 H 0.02 0.09 0.14 -0.55 8.40 8.10 2kq2A4 ASP 139 HA 0.03 0.12 0.45 -0.75 4.63 4.47 2kq2A4 ASP 139 HB2 0.03 -0.05 0.10 -0.04 2.71 2.75 2kq2A4 ASP 139 HB3 0.02 0.08 0.12 -0.04 2.70 2.88 2kq2A4 LEU 140 H 0.03 0.15 0.13 -0.55 8.37 8.15 2kq2A4 LEU 140 HA 0.09 0.24 0.25 -0.75 4.35 4.17 2kq2A4 LEU 140 HB2 0.01 -0.03 0.03 -0.04 1.64 1.62 2kq2A4 LEU 140 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 2kq2A4 LEU 140 HG 0.02 -0.02 0.03 -0.04 1.64 1.64 2kq2A4 LEU 140 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2kq2A4 LEU 140 HD23 0.05 0.03 -0.08 -0.04 0.89 0.86 2kq2A4 GLU 141 H 0.06 -0.02 -0.58 -0.55 8.60 7.51 2kq2A4 GLU 141 HA 0.05 0.12 0.50 -0.75 4.29 4.21 2kq2A4 GLU 141 HB2 0.04 -0.01 0.04 -0.04 2.09 2.11 2kq2A4 GLU 141 HB3 0.06 -0.01 -0.03 -0.04 1.99 1.98 2kq2A4 GLU 141 HG2 0.07 0.01 -0.11 -0.04 2.34 2.26 2kq2A4 GLU 141 HG3 0.04 0.02 0.06 -0.04 2.34 2.41 2kq2A4 HIS 142 H 0.16 0.25 -0.30 -0.55 8.41 7.98 2kq2A4 HIS 142 HA 0.09 0.07 0.76 -0.75 4.63 4.80 2kq2A4 HIS 142 HB2 0.04 -0.04 0.04 -0.04 3.26 3.26 2kq2A4 HIS 142 HB3 0.04 0.11 0.16 -0.04 3.20 3.47 2kq2A4 HIS 142 HD2 0.03 0.03 0.00 -0.04 6.97 6.98 2kq2A4 HIS 142 HE1 -0.04 -0.01 -0.06 -0.04 7.75 7.60 2kq2A4 HIS 143 H 0.06 0.18 -0.01 -0.55 8.41 8.09 2kq2A4 HIS 143 HA -0.07 0.22 0.83 -0.75 4.63 4.85 2kq2A4 HIS 143 HB2 -0.00 0.19 -0.14 -0.04 3.26 3.26 2kq2A4 HIS 143 HB3 -0.02 -0.03 -0.01 -0.04 3.20 3.10 2kq2A4 HIS 143 HD2 0.03 0.02 -0.02 -0.04 6.97 6.96 2kq2A4 HIS 143 HE1 0.02 0.03 -0.10 -0.04 7.75 7.65 2kq2A4 HIS 144 H 0.09 0.09 0.12 -0.55 8.41 8.16 2kq2A4 HIS 144 HA 0.01 0.05 0.42 -0.75 4.63 4.35 2kq2A4 HIS 144 HB2 -0.14 -0.02 -0.12 -0.04 3.26 2.95 2kq2A4 HIS 144 HB3 -0.11 -0.06 0.17 -0.04 3.20 3.16 2kq2A4 HIS 144 HD2 0.03 0.00 -0.08 -0.04 6.97 6.88 2kq2A4 HIS 144 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 2kq2A4 HIS 145 H 0.06 0.18 0.51 -0.55 8.41 8.61 2kq2A4 HIS 145 HA -0.19 0.05 0.44 -0.75 4.63 4.18 2kq2A4 HIS 145 HB2 -0.14 0.07 -0.19 -0.04 3.26 2.97 2kq2A4 HIS 145 HB3 0.03 -0.01 -0.03 -0.04 3.20 3.15 2kq2A4 HIS 145 HD2 -0.10 0.29 -0.05 -0.04 6.97 7.06 2kq2A4 HIS 145 HE1 -0.07 -0.05 0.02 -0.04 7.75 7.62 2kq2A4 HIS 146 H 0.05 -0.13 0.26 -0.55 8.41 8.05 2kq2A4 HIS 146 HA 0.02 -0.01 0.32 -0.75 4.63 4.20 2kq2A4 HIS 146 HB2 -0.04 -0.19 0.22 -0.04 3.26 3.22 2kq2A4 HIS 146 HB3 -0.17 0.05 0.09 -0.04 3.20 3.12 2kq2A4 HIS 146 HD2 -0.63 -0.05 -0.18 -0.04 6.97 6.06 2kq2A4 HIS 146 HE1 -0.09 -0.03 -0.03 -0.04 7.75 7.56 2kq2A4 HIS 147 H 0.31 0.06 0.08 -0.55 8.41 8.30 2kq2A4 HIS 147 HA 0.13 0.29 0.60 -0.75 4.63 4.90 2kq2A4 HIS 147 HB2 0.08 0.01 -0.07 -0.04 3.26 3.23 2kq2A4 HIS 147 HB3 0.07 -0.00 0.08 -0.04 3.20 3.31 2kq2A4 HIS 147 HD2 0.06 0.04 0.02 -0.04 6.97 7.04 2kq2A4 HIS 147 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74