============================================================================= 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 -11.349 9.161 -1.888 -99.200 -91.000 TYR 10 0.840 0.910 10.079 -4.917 -99.200 -91.000 TYR 15 0.840 10.666 -6.639 -2.084 -99.200 -91.000 TYR 20 0.840 6.456 -6.224 2.750 -99.200 -91.000 TRP 22 1.040 2.937 -3.063 8.003 -99.200 -91.000 TRP6 22 1.020 1.175 -1.632 8.646 -99.200 -91.000 TYR 24 0.840 0.343 -0.610 1.369 -99.200 -91.000 PHE 26 1.000 -3.954 3.999 2.722 -99.200 -91.000 HIS 33 0.900 -4.562 10.445 6.279 -99.200 -91.000 TYR 34 0.840 -3.280 11.355 11.822 -99.200 -91.000 TYR 60 0.840 -13.364 -1.966 7.976 -99.200 -91.000 HIS 76 0.900 3.621 8.906 -11.481 -99.200 -91.000 TYR 78 0.840 7.044 0.346 -13.401 -99.200 -91.000 PHE 83 1.000 6.830 -11.090 -11.881 -99.200 -91.000 TRP 84 1.040 -0.293 -8.156 -9.783 -99.200 -91.000 TRP6 84 1.020 -2.168 -8.098 -11.212 -99.200 -91.000 TRP 89 1.040 5.758 -19.849 -5.780 -99.200 -91.000 TRP6 89 1.020 7.357 -18.899 -4.324 -99.200 -91.000 PHE 95 1.000 -7.006 -26.913 -11.490 -99.200 -91.000 TYR 99 0.840 -6.176 -20.804 -7.653 -99.200 -91.000 TYR 106 0.840 -8.904 -10.441 -7.047 -99.200 -91.000 TYR 110 0.840 -5.910 -4.895 -4.059 -99.200 -91.000 PHE 112 1.000 -2.167 -3.639 -8.584 -99.200 -91.000 HIS 118 0.900 11.088 4.467 -11.714 -99.200 -91.000 PHE 123 1.000 3.037 16.277 -0.204 -99.200 -91.000 TYR 126 0.840 7.777 12.774 5.815 -99.200 -91.000 HIS 142 0.900 15.137 10.653 17.976 -99.200 -91.000 HIS 143 0.900 11.573 8.103 11.500 -99.200 -91.000 HIS 144 0.900 13.020 16.499 12.114 -99.200 -91.000 HIS 145 0.900 18.656 13.060 13.864 -99.200 -91.000 HIS 146 0.900 20.739 14.263 4.045 -99.200 -91.000 HIS 147 0.900 25.072 14.852 10.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq2A12 MET 1 HA 0.01 -0.15 0.20 -0.75 4.52 3.83 2kq2A12 MET 1 HB2 0.01 -0.01 0.04 -0.04 2.15 2.16 2kq2A12 MET 1 HB3 0.02 0.01 0.10 -0.04 2.03 2.12 2kq2A12 MET 1 HG2 0.03 0.04 -0.24 -0.04 2.63 2.41 2kq2A12 MET 1 HG3 0.02 -0.05 -0.09 -0.04 2.56 2.40 2kq2A12 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2kq2A12 ASP 2 H 0.01 -0.06 0.07 -0.55 8.40 7.88 2kq2A12 ASP 2 HA 0.04 0.25 0.90 -0.75 4.63 5.06 2kq2A12 ASP 2 HB2 0.01 -0.14 0.06 -0.04 2.71 2.60 2kq2A12 ASP 2 HB3 0.03 0.03 -0.10 -0.04 2.70 2.62 2kq2A12 ASP 3 H -0.00 0.00 0.12 -0.55 8.40 7.98 2kq2A12 ASP 3 HA -0.08 -0.04 0.43 -0.75 4.63 4.19 2kq2A12 ASP 3 HB2 0.02 -0.04 -0.20 -0.04 2.71 2.46 2kq2A12 ASP 3 HB3 0.05 0.11 0.28 -0.04 2.70 3.10 2kq2A12 ARG 4 H -0.11 0.08 0.11 -0.55 8.46 7.99 2kq2A12 ARG 4 HA 0.05 0.27 0.79 -0.75 4.34 4.70 2kq2A12 ARG 4 HB2 -0.01 -0.02 -0.02 -0.04 1.90 1.81 2kq2A12 ARG 4 HB3 0.03 0.04 0.10 -0.04 1.80 1.93 2kq2A12 ARG 4 HG2 0.07 0.09 -0.18 -0.04 1.67 1.61 2kq2A12 ARG 4 HG3 0.03 -0.17 -0.70 -0.04 1.67 0.79 2kq2A12 ARG 4 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 2kq2A12 ARG 4 HD3 0.03 0.03 -0.10 -0.04 3.22 3.14 2kq2A12 THR 5 H -0.29 0.06 -0.04 -0.55 8.28 7.47 2kq2A12 THR 5 HA -0.09 0.15 0.78 -0.75 4.39 4.47 2kq2A12 THR 5 HB -0.05 0.09 -0.10 -0.04 4.32 4.23 2kq2A12 THR 5 HG23 -0.07 -0.03 0.06 -0.04 1.22 1.13 2kq2A12 GLU 6 H -0.07 0.16 0.09 -0.55 8.60 8.24 2kq2A12 GLU 6 HA 0.00 0.27 0.54 -0.75 4.29 4.35 2kq2A12 GLU 6 HB2 -0.07 0.12 0.01 -0.04 2.09 2.10 2kq2A12 GLU 6 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.97 2kq2A12 GLU 6 HG2 -0.01 0.09 0.04 -0.04 2.34 2.43 2kq2A12 GLU 6 HG3 -0.02 -0.06 -0.05 -0.04 2.34 2.17 2kq2A12 TYR 7 H 0.19 0.19 0.18 -0.55 8.29 8.30 2kq2A12 TYR 7 HA 0.01 0.14 0.68 -0.75 4.56 4.63 2kq2A12 TYR 7 HB2 0.04 -0.01 0.01 -0.04 3.06 3.06 2kq2A12 TYR 7 HB3 0.06 0.04 0.02 -0.04 2.98 3.06 2kq2A12 TYR 7 HD2 0.04 -0.03 -0.05 -0.04 7.15 7.07 2kq2A12 TYR 7 HE2 0.03 0.11 -0.06 -0.04 6.85 6.89 2kq2A12 ASP 8 H 0.14 0.19 0.27 -0.55 8.40 8.45 2kq2A12 ASP 8 HA -0.13 0.13 0.77 -0.75 4.63 4.65 2kq2A12 ASP 8 HB2 0.08 0.17 0.27 -0.04 2.71 3.20 2kq2A12 ASP 8 HB3 -0.10 -0.04 0.02 -0.04 2.70 2.54 2kq2A12 VAL 9 H -0.19 0.37 0.25 -0.55 8.24 8.12 2kq2A12 VAL 9 HA -0.10 0.37 1.04 -0.75 4.13 4.68 2kq2A12 VAL 9 HB -0.12 0.08 0.11 -0.04 2.12 2.16 2kq2A12 VAL 9 HG13 -0.30 -0.03 -0.15 -0.04 0.97 0.46 2kq2A12 VAL 9 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 2kq2A12 TYR 10 H 0.10 0.40 0.24 -0.55 8.29 8.48 2kq2A12 TYR 10 HA 0.02 0.28 0.76 -0.75 4.56 4.87 2kq2A12 TYR 10 HB2 0.03 -0.04 0.08 -0.04 3.06 3.08 2kq2A12 TYR 10 HB3 0.04 -0.04 0.01 -0.04 2.98 2.94 2kq2A12 TYR 10 HD2 0.07 0.04 -0.06 -0.04 7.15 7.16 2kq2A12 TYR 10 HE2 0.09 0.02 -0.04 -0.04 6.85 6.87 2kq2A12 THR 11 H 0.15 0.25 0.16 -0.55 8.28 8.29 2kq2A12 THR 11 HA 0.04 0.13 0.61 -0.75 4.39 4.42 2kq2A12 THR 11 HB 0.08 -0.09 0.13 -0.04 4.32 4.41 2kq2A12 THR 11 HG23 0.07 0.06 0.11 -0.04 1.22 1.42 2kq2A12 ASP 12 H -0.03 0.33 -0.02 -0.55 8.40 8.12 2kq2A12 ASP 12 HA -0.08 0.02 0.42 -0.75 4.63 4.24 2kq2A12 ASP 12 HB2 -0.02 0.13 -0.35 -0.04 2.71 2.43 2kq2A12 ASP 12 HB3 -0.05 0.05 0.01 -0.04 2.70 2.67 2kq2A12 GLY 13 H -0.09 0.40 0.27 -0.55 8.43 8.47 2kq2A12 GLY 13 HA2 -0.17 -0.16 0.53 -0.51 4.01 3.69 2kq2A12 GLY 13 HA3 -0.13 0.31 0.94 -0.51 4.01 4.62 2kq2A12 SER 14 H -0.22 0.15 0.13 -0.55 8.46 7.97 2kq2A12 SER 14 HA -0.24 0.15 0.50 -0.75 4.49 4.15 2kq2A12 SER 14 HB2 0.13 -0.14 -0.04 -0.04 3.95 3.86 2kq2A12 SER 14 HB3 -0.28 0.15 0.10 -0.04 3.93 3.86 2kq2A12 TYR 15 H -0.21 0.01 0.17 -0.55 8.29 7.71 2kq2A12 TYR 15 HA -0.02 0.35 1.11 -0.75 4.56 5.25 2kq2A12 TYR 15 HB2 0.18 0.07 -0.37 -0.04 3.06 2.89 2kq2A12 TYR 15 HB3 0.56 -0.01 -0.11 -0.04 2.98 3.37 2kq2A12 TYR 15 HD2 0.23 -0.10 -0.21 -0.04 7.15 7.02 2kq2A12 TYR 15 HE2 0.08 0.03 -0.03 -0.04 6.85 6.89 2kq2A12 VAL 16 H 0.21 0.79 0.14 -0.55 8.24 8.83 2kq2A12 VAL 16 HA 0.05 0.04 0.64 -0.75 4.13 4.11 2kq2A12 VAL 16 HB -0.02 0.05 -0.10 -0.04 2.12 2.01 2kq2A12 VAL 16 HG13 0.02 0.03 0.01 -0.04 0.97 0.99 2kq2A12 VAL 16 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2kq2A12 ASN 17 H 0.19 0.16 0.06 -0.55 8.53 8.39 2kq2A12 ASN 17 HA 0.12 0.04 0.32 -0.75 4.76 4.49 2kq2A12 ASN 17 HB2 0.07 0.19 -0.07 -0.04 2.88 3.03 2kq2A12 ASN 17 HB3 0.06 0.03 0.23 -0.04 2.79 3.06 2kq2A12 ASN 17 HD21 0.04 0.01 0.01 -0.04 7.03 7.04 2kq2A12 ASN 17 HD22 0.05 0.02 0.05 -0.04 7.74 7.81 2kq2A12 GLY 18 H 0.29 -0.00 -0.38 -0.55 8.43 7.79 2kq2A12 GLY 18 HA2 -0.07 -0.01 0.24 -0.51 4.01 3.65 2kq2A12 GLY 18 HA3 0.03 0.22 0.55 -0.51 4.01 4.30 2kq2A12 GLN 19 H 0.12 0.38 -0.46 -0.55 8.47 7.96 2kq2A12 GLN 19 HA 0.11 0.12 0.77 -0.75 4.36 4.60 2kq2A12 GLN 19 HB2 0.07 0.04 0.04 -0.04 2.15 2.25 2kq2A12 GLN 19 HB3 0.06 0.04 0.07 -0.04 2.02 2.16 2kq2A12 GLN 19 HG2 0.08 0.34 0.17 -0.04 2.40 2.94 2kq2A12 GLN 19 HG3 0.07 -0.14 0.05 -0.04 2.39 2.33 2kq2A12 GLN 19 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 2kq2A12 GLN 19 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 2kq2A12 TYR 20 H 0.20 0.20 0.21 -0.55 8.29 8.35 2kq2A12 TYR 20 HA 0.17 0.09 0.79 -0.75 4.56 4.86 2kq2A12 TYR 20 HB2 0.09 0.02 -0.12 -0.04 3.06 3.01 2kq2A12 TYR 20 HB3 0.09 -0.01 0.07 -0.04 2.98 3.09 2kq2A12 TYR 20 HD2 0.27 -0.10 -0.22 -0.04 7.15 7.06 2kq2A12 TYR 20 HE2 0.24 -0.07 -0.16 -0.04 6.85 6.82 2kq2A12 ALA 21 H -0.44 0.57 0.21 -0.55 8.40 8.19 2kq2A12 ALA 21 HA -0.04 -0.00 0.68 -0.75 4.34 4.23 2kq2A12 ALA 21 HB3 -0.20 0.06 -0.13 -0.04 1.41 1.10 2kq2A12 TRP 22 H -0.14 0.44 0.20 -0.55 7.97 7.93 2kq2A12 TRP 22 HA -0.34 0.14 0.98 -0.75 4.62 4.65 2kq2A12 TRP 22 HB2 0.12 0.00 -0.04 -0.04 3.23 3.27 2kq2A12 TRP 22 HB3 0.19 -0.03 -0.04 -0.04 3.23 3.31 2kq2A12 TRP 22 HD1 0.08 -0.15 -0.15 -0.04 7.22 6.96 2kq2A12 TRP 22 HE1 0.04 0.24 -0.47 -0.04 10.20 9.98 2kq2A12 TRP 22 HE3 0.22 0.01 -0.20 -0.04 7.59 7.59 2kq2A12 TRP 22 HZ2 0.03 0.08 -0.03 -0.04 7.44 7.48 2kq2A12 TRP 22 HZ3 0.13 -0.01 -0.09 -0.04 7.13 7.12 2kq2A12 TRP 22 HH2 0.04 -0.04 -0.03 -0.04 7.19 7.12 2kq2A12 ALA 23 H -0.45 0.26 0.16 -0.55 8.40 7.82 2kq2A12 ALA 23 HA -0.22 0.07 0.75 -0.75 4.34 4.18 2kq2A12 ALA 23 HB3 -0.26 0.04 -0.14 -0.04 1.41 1.00 2kq2A12 TYR 24 H 0.06 0.28 0.17 -0.55 8.29 8.26 2kq2A12 TYR 24 HA -0.06 0.18 0.77 -0.75 4.56 4.69 2kq2A12 TYR 24 HB2 0.02 -0.03 -0.03 -0.04 3.06 2.97 2kq2A12 TYR 24 HB3 -0.42 0.04 -0.05 -0.04 2.98 2.51 2kq2A12 TYR 24 HD2 0.19 -0.01 -0.12 -0.04 7.15 7.17 2kq2A12 TYR 24 HE2 0.24 -0.02 -0.17 -0.04 6.85 6.85 2kq2A12 ALA 25 H 0.00 0.56 0.21 -0.55 8.40 8.63 2kq2A12 ALA 25 HA 0.06 0.16 0.81 -0.75 4.34 4.62 2kq2A12 ALA 25 HB3 0.13 -0.03 0.09 -0.04 1.41 1.56 2kq2A12 PHE 26 H 0.20 0.30 0.16 -0.55 8.34 8.45 2kq2A12 PHE 26 HA 0.09 0.20 0.96 -0.75 4.62 5.11 2kq2A12 PHE 26 HB2 0.14 -0.01 0.21 -0.04 3.15 3.45 2kq2A12 PHE 26 HB3 0.18 0.03 0.04 -0.04 3.06 3.27 2kq2A12 PHE 26 HD2 0.10 0.06 -0.02 -0.04 7.28 7.38 2kq2A12 PHE 26 HE2 0.09 -0.00 -0.07 -0.04 7.38 7.35 2kq2A12 PHE 26 HZ -0.10 0.01 -0.08 -0.04 7.32 7.10 2kq2A12 VAL 27 H 0.13 0.63 0.24 -0.55 8.24 8.69 2kq2A12 VAL 27 HA -0.03 0.18 1.02 -0.75 4.13 4.55 2kq2A12 VAL 27 HB 0.01 -0.03 -0.32 -0.04 2.12 1.75 2kq2A12 VAL 27 HG13 0.29 0.01 -0.08 -0.04 0.97 1.15 2kq2A12 VAL 27 HG23 -0.09 -0.01 -0.46 -0.04 0.95 0.35 2kq2A12 LYS 28 H 0.07 0.40 0.26 -0.55 8.42 8.59 2kq2A12 LYS 28 HA 0.16 0.11 1.10 -0.75 4.32 4.93 2kq2A12 LYS 28 HB2 0.23 0.03 0.05 -0.04 1.87 2.14 2kq2A12 LYS 28 HB3 0.15 0.03 0.16 -0.04 1.79 2.09 2kq2A12 LYS 28 HG2 0.09 -0.03 -0.30 -0.04 1.46 1.17 2kq2A12 LYS 28 HG3 0.15 -0.05 0.05 -0.04 1.46 1.57 2kq2A12 LYS 28 HD2 0.13 -0.05 -0.03 -0.04 1.69 1.70 2kq2A12 LYS 28 HD3 0.11 0.12 -0.12 -0.04 1.68 1.76 2kq2A12 LYS 28 HE2 0.46 -0.03 0.09 -0.04 2.99 3.47 2kq2A12 LYS 28 HE3 0.21 -0.12 0.02 -0.04 2.99 3.06 2kq2A12 ASP 29 H 0.05 0.22 0.18 -0.55 8.40 8.30 2kq2A12 ASP 29 HA 0.01 0.06 0.33 -0.75 4.63 4.28 2kq2A12 ASP 29 HB2 0.02 -0.02 -0.21 -0.04 2.71 2.46 2kq2A12 ASP 29 HB3 0.01 0.19 -0.10 -0.04 2.70 2.76 2kq2A12 GLY 30 H 0.01 0.02 -0.78 -0.55 8.43 7.12 2kq2A12 GLY 30 HA2 -0.04 -0.05 0.16 -0.51 4.01 3.57 2kq2A12 GLY 30 HA3 -0.03 0.18 0.62 -0.51 4.01 4.27 2kq2A12 LYS 31 H -0.12 0.43 -0.18 -0.55 8.42 8.00 2kq2A12 LYS 31 HA -0.56 0.13 0.85 -0.75 4.32 3.98 2kq2A12 LYS 31 HB2 -0.12 0.03 -0.03 -0.04 1.87 1.71 2kq2A12 LYS 31 HB3 -0.13 0.05 -0.12 -0.04 1.79 1.54 2kq2A12 LYS 31 HG2 -0.04 -0.00 -0.07 -0.04 1.46 1.31 2kq2A12 LYS 31 HG3 -0.05 0.30 0.13 -0.04 1.46 1.81 2kq2A12 LYS 31 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 2kq2A12 LYS 31 HD3 -0.03 -0.08 -0.42 -0.04 1.68 1.11 2kq2A12 LYS 31 HE2 -0.04 0.02 -0.13 -0.04 2.99 2.80 2kq2A12 LYS 31 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 2kq2A12 VAL 32 H -0.32 0.17 0.08 -0.55 8.24 7.62 2kq2A12 VAL 32 HA -0.18 0.10 0.73 -0.75 4.13 4.02 2kq2A12 VAL 32 HB -0.02 0.02 0.05 -0.04 2.12 2.13 2kq2A12 VAL 32 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 2kq2A12 VAL 32 HG23 -0.10 -0.00 -0.10 -0.04 0.95 0.72 2kq2A12 HIS 33 H -0.40 0.22 0.28 -0.55 8.41 7.96 2kq2A12 HIS 33 HA -0.08 0.13 0.50 -0.75 4.63 4.42 2kq2A12 HIS 33 HB2 0.13 0.01 0.06 -0.04 3.26 3.41 2kq2A12 HIS 33 HB3 0.06 0.03 0.11 -0.04 3.20 3.36 2kq2A12 HIS 33 HD2 0.47 0.01 0.02 -0.04 6.97 7.42 2kq2A12 HIS 33 HE1 0.13 -0.06 -0.00 -0.04 7.75 7.77 2kq2A12 TYR 34 H 0.10 0.16 0.08 -0.55 8.29 8.07 2kq2A12 TYR 34 HA 0.12 0.18 0.75 -0.75 4.56 4.86 2kq2A12 TYR 34 HB2 0.33 -0.05 -0.00 -0.04 3.06 3.29 2kq2A12 TYR 34 HB3 0.12 0.02 -0.04 -0.04 2.98 3.04 2kq2A12 TYR 34 HD2 0.13 -0.07 -0.10 -0.04 7.15 7.07 2kq2A12 TYR 34 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 2kq2A12 GLU 35 H 0.20 0.21 0.11 -0.55 8.60 8.57 2kq2A12 GLU 35 HA 0.13 0.15 0.91 -0.75 4.29 4.73 2kq2A12 GLU 35 HB2 0.12 0.05 -0.01 -0.04 2.09 2.21 2kq2A12 GLU 35 HB3 0.31 0.01 -0.04 -0.04 1.99 2.23 2kq2A12 GLU 35 HG2 0.14 -0.02 0.11 -0.04 2.34 2.53 2kq2A12 GLU 35 HG3 0.12 -0.00 0.16 -0.04 2.34 2.58 2kq2A12 ASP 36 H 0.02 0.31 0.23 -0.55 8.40 8.41 2kq2A12 ASP 36 HA -0.09 0.11 0.26 -0.75 4.63 4.15 2kq2A12 ASP 36 HB2 0.03 0.15 -0.19 -0.04 2.71 2.66 2kq2A12 ASP 36 HB3 -0.05 -0.04 -0.09 -0.04 2.70 2.48 2kq2A12 ALA 37 H -0.23 0.15 -0.03 -0.55 8.40 7.74 2kq2A12 ALA 37 HA -0.44 0.04 0.57 -0.75 4.34 3.76 2kq2A12 ALA 37 HB3 -0.27 0.04 -0.03 -0.04 1.41 1.11 2kq2A12 ASP 38 H -1.15 0.24 0.23 -0.55 8.40 7.18 2kq2A12 ASP 38 HA -0.30 0.24 0.83 -0.75 4.63 4.65 2kq2A12 ASP 38 HB2 -0.34 -0.11 0.02 -0.04 2.71 2.24 2kq2A12 ASP 38 HB3 -0.50 0.05 0.05 -0.04 2.70 2.26 2kq2A12 VAL 39 H -0.09 0.14 0.18 -0.55 8.24 7.92 2kq2A12 VAL 39 HA 0.02 0.08 0.87 -0.75 4.13 4.35 2kq2A12 VAL 39 HB 0.06 -0.10 0.21 -0.04 2.12 2.25 2kq2A12 VAL 39 HG13 -0.05 0.05 -0.14 -0.04 0.97 0.79 2kq2A12 VAL 39 HG23 0.03 0.02 -0.00 -0.04 0.95 0.95 2kq2A12 GLY 40 H 0.18 0.22 0.18 -0.55 8.43 8.46 2kq2A12 GLY 40 HA2 0.15 0.05 0.30 -0.51 4.01 4.00 2kq2A12 GLY 40 HA3 0.17 0.11 0.43 -0.51 4.01 4.21 2kq2A12 LYS 41 H 0.33 0.10 -0.05 -0.55 8.42 8.25 2kq2A12 LYS 41 HA -0.11 0.07 0.34 -0.75 4.32 3.87 2kq2A12 LYS 41 HB2 0.61 -0.02 -0.04 -0.04 1.87 2.38 2kq2A12 LYS 41 HB3 0.28 0.01 0.10 -0.04 1.79 2.14 2kq2A12 LYS 41 HG2 -0.27 0.02 -0.09 -0.04 1.46 1.08 2kq2A12 LYS 41 HG3 0.40 -0.01 -0.10 -0.04 1.46 1.72 2kq2A12 LYS 41 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 2kq2A12 LYS 41 HD3 -0.07 0.00 -0.45 -0.04 1.68 1.12 2kq2A12 LYS 41 HE2 -0.05 -0.00 -0.11 -0.04 2.99 2.78 2kq2A12 LYS 41 HE3 -0.07 0.01 -0.13 -0.04 2.99 2.75 2kq2A12 ASN 42 H -0.08 0.32 0.34 -0.55 8.53 8.55 2kq2A12 ASN 42 HA -0.05 0.22 0.64 -0.75 4.76 4.82 2kq2A12 ASN 42 HB2 0.00 -0.08 0.05 -0.04 2.88 2.81 2kq2A12 ASN 42 HB3 -0.02 -0.04 0.08 -0.04 2.79 2.77 2kq2A12 ASN 42 HD21 0.07 0.18 -0.42 -0.04 7.03 6.81 2kq2A12 ASN 42 HD22 0.06 0.01 -0.26 -0.04 7.74 7.51 2kq2A12 PRO 43 HA -0.11 0.10 0.34 -0.51 4.44 4.27 2kq2A12 PRO 43 HB2 -0.05 -0.00 0.09 -0.04 2.28 2.28 2kq2A12 PRO 43 HB3 -0.07 0.09 0.08 -0.04 2.02 2.08 2kq2A12 PRO 43 HG2 -0.06 0.08 0.09 -0.04 2.03 2.10 2kq2A12 PRO 43 HG3 -0.07 0.08 0.08 -0.04 2.03 2.08 2kq2A12 PRO 43 HD2 -0.05 0.11 0.21 -0.04 3.68 3.91 2kq2A12 PRO 43 HD3 -0.07 0.20 0.16 -0.04 3.65 3.90 2kq2A12 ALA 44 H -0.04 0.11 -0.14 -0.55 8.40 7.79 2kq2A12 ALA 44 HA -0.03 0.16 0.51 -0.75 4.34 4.22 2kq2A12 ALA 44 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2kq2A12 ALA 45 H -0.02 -0.01 -0.19 -0.55 8.40 7.63 2kq2A12 ALA 45 HA 0.03 0.09 0.31 -0.75 4.34 4.02 2kq2A12 ALA 45 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 2kq2A12 ALA 46 H -0.08 0.69 -0.03 -0.55 8.40 8.43 2kq2A12 ALA 46 HA 0.03 0.07 0.38 -0.75 4.34 4.06 2kq2A12 ALA 46 HB3 -0.56 -0.03 0.02 -0.04 1.41 0.80 2kq2A12 THR 47 H -0.07 0.25 -0.37 -0.55 8.28 7.54 2kq2A12 THR 47 HA -0.04 0.04 0.50 -0.75 4.39 4.13 2kq2A12 THR 47 HB -0.03 0.11 0.14 -0.04 4.32 4.50 2kq2A12 THR 47 HG23 -0.02 -0.02 0.01 -0.04 1.22 1.15 2kq2A12 MET 48 H 0.01 0.29 -0.45 -0.55 8.47 7.77 2kq2A12 MET 48 HA 0.02 0.09 0.57 -0.75 4.52 4.45 2kq2A12 MET 48 HB2 0.04 0.07 0.16 -0.04 2.15 2.38 2kq2A12 MET 48 HB3 0.03 -0.08 0.21 -0.04 2.03 2.15 2kq2A12 MET 48 HG2 0.01 -0.03 -0.02 -0.04 2.63 2.56 2kq2A12 MET 48 HG3 0.01 0.21 0.02 -0.04 2.56 2.76 2kq2A12 MET 48 HE3 0.02 -0.02 -0.16 -0.04 2.10 1.89 2kq2A12 ARG 49 H 0.07 0.28 -0.95 -0.55 8.46 7.31 2kq2A12 ARG 49 HA 0.10 0.16 0.96 -0.75 4.34 4.81 2kq2A12 ARG 49 HB2 0.27 0.10 0.17 -0.04 1.90 2.40 2kq2A12 ARG 49 HB3 0.22 -0.20 0.09 -0.04 1.80 1.87 2kq2A12 ARG 49 HG2 0.25 0.26 -0.02 -0.04 1.67 2.12 2kq2A12 ARG 49 HG3 0.81 -0.08 0.04 -0.04 1.67 2.39 2kq2A12 ARG 49 HD2 0.29 0.04 -0.02 -0.04 3.22 3.49 2kq2A12 ARG 49 HD3 0.16 -0.14 0.07 -0.04 3.22 3.27 2kq2A12 ASN 50 H 0.05 0.23 0.15 -0.55 8.53 8.41 2kq2A12 ASN 50 HA 0.02 0.17 0.42 -0.75 4.76 4.61 2kq2A12 ASN 50 HB2 0.02 0.07 0.10 -0.04 2.88 3.03 2kq2A12 ASN 50 HB3 0.02 -0.01 0.11 -0.04 2.79 2.86 2kq2A12 ASN 50 HD21 0.00 0.03 0.04 -0.04 7.03 7.06 2kq2A12 ASN 50 HD22 -0.01 0.01 0.03 -0.04 7.74 7.74 2kq2A12 VAL 51 H 0.05 0.08 -0.15 -0.55 8.24 7.67 2kq2A12 VAL 51 HA -0.04 0.14 0.50 -0.75 4.13 3.98 2kq2A12 VAL 51 HB 0.07 0.01 -0.00 -0.04 2.12 2.16 2kq2A12 VAL 51 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.88 2kq2A12 VAL 51 HG23 0.01 0.01 0.03 -0.04 0.95 0.95 2kq2A12 ALA 52 H 0.12 0.21 -0.49 -0.55 8.40 7.69 2kq2A12 ALA 52 HA 0.18 -0.03 0.21 -0.75 4.34 3.95 2kq2A12 ALA 52 HB3 0.11 0.07 0.12 -0.04 1.41 1.67 2kq2A12 GLY 53 H -0.01 0.27 -0.71 -0.55 8.43 7.43 2kq2A12 GLY 53 HA2 -0.03 0.07 0.38 -0.51 4.01 3.92 2kq2A12 GLY 53 HA3 -0.05 0.12 0.29 -0.51 4.01 3.86 2kq2A12 GLU 54 H -0.10 0.35 -0.08 -0.55 8.60 8.22 2kq2A12 GLU 54 HA -0.14 0.09 0.51 -0.75 4.29 4.00 2kq2A12 GLU 54 HB2 -0.22 -0.00 0.05 -0.04 2.09 1.89 2kq2A12 GLU 54 HB3 -0.21 0.03 0.10 -0.04 1.99 1.87 2kq2A12 GLU 54 HG2 -0.11 0.24 0.14 -0.04 2.34 2.57 2kq2A12 GLU 54 HG3 -0.10 -0.02 -0.11 -0.04 2.34 2.07 2kq2A12 ILE 55 H -0.08 0.18 -0.34 -0.55 8.25 7.46 2kq2A12 ILE 55 HA -0.34 0.03 0.35 -0.75 4.18 3.47 2kq2A12 ILE 55 HB 0.02 0.17 0.14 -0.04 1.89 2.17 2kq2A12 ILE 55 HG12 0.10 0.09 -0.04 -0.04 1.49 1.60 2kq2A12 ILE 55 HG13 0.44 -0.02 -0.09 -0.04 1.21 1.51 2kq2A12 ILE 55 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 2kq2A12 ILE 55 HD13 0.17 -0.01 -0.07 -0.04 0.88 0.94 2kq2A12 ALA 56 H -0.13 0.75 -0.08 -0.55 8.40 8.40 2kq2A12 ALA 56 HA -0.35 0.02 0.45 -0.75 4.34 3.72 2kq2A12 ALA 56 HB3 -0.16 0.04 0.09 -0.04 1.41 1.34 2kq2A12 ALA 57 H -0.17 0.39 -0.25 -0.55 8.40 7.81 2kq2A12 ALA 57 HA 0.12 0.03 0.45 -0.75 4.34 4.18 2kq2A12 ALA 57 HB3 -0.05 0.05 0.14 -0.04 1.41 1.50 2kq2A12 ALA 58 H -0.27 0.61 -0.20 -0.55 8.40 8.00 2kq2A12 ALA 58 HA -0.18 0.01 0.45 -0.75 4.34 3.87 2kq2A12 ALA 58 HB3 -0.44 0.04 0.09 -0.04 1.41 1.06 2kq2A12 LEU 59 H -0.34 0.42 -0.34 -0.55 8.37 7.57 2kq2A12 LEU 59 HA -0.18 0.00 0.41 -0.75 4.35 3.84 2kq2A12 LEU 59 HB2 -0.30 0.04 0.15 -0.04 1.64 1.49 2kq2A12 LEU 59 HB3 -0.61 0.23 0.18 -0.04 1.64 1.40 2kq2A12 LEU 59 HG -0.21 -0.04 0.03 -0.04 1.64 1.38 2kq2A12 LEU 59 HD13 -0.21 -0.01 -0.02 -0.04 0.93 0.65 2kq2A12 LEU 59 HD23 -0.16 -0.01 -0.20 -0.04 0.89 0.48 2kq2A12 TYR 60 H -0.51 0.43 -0.20 -0.55 8.29 7.46 2kq2A12 TYR 60 HA -0.06 0.03 0.41 -0.75 4.56 4.19 2kq2A12 TYR 60 HB2 -0.07 0.14 0.13 -0.04 3.06 3.23 2kq2A12 TYR 60 HB3 -0.05 -0.04 0.06 -0.04 2.98 2.91 2kq2A12 TYR 60 HD2 -0.06 -0.03 0.03 -0.04 7.15 7.04 2kq2A12 TYR 60 HE2 -0.06 -0.04 -0.09 -0.04 6.85 6.62 2kq2A12 ALA 61 H -0.02 0.45 -0.21 -0.55 8.40 8.08 2kq2A12 ALA 61 HA 0.01 0.02 0.41 -0.75 4.34 4.03 2kq2A12 ALA 61 HB3 -0.09 0.04 0.11 -0.04 1.41 1.43 2kq2A12 VAL 62 H -0.04 0.67 -0.09 -0.55 8.24 8.23 2kq2A12 VAL 62 HA 0.02 0.03 0.43 -0.75 4.13 3.85 2kq2A12 VAL 62 HB -0.04 0.09 0.11 -0.04 2.12 2.25 2kq2A12 VAL 62 HG13 0.06 0.00 -0.12 -0.04 0.97 0.87 2kq2A12 VAL 62 HG23 0.02 0.05 0.04 -0.04 0.95 1.02 2kq2A12 LYS 63 H -0.01 0.46 -0.28 -0.55 8.42 8.04 2kq2A12 LYS 63 HA 0.00 0.03 0.44 -0.75 4.32 4.04 2kq2A12 LYS 63 HB2 -0.01 0.11 0.14 -0.04 1.87 2.08 2kq2A12 LYS 63 HB3 0.04 0.10 0.13 -0.04 1.79 2.02 2kq2A12 LYS 63 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 2kq2A12 LYS 63 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 2kq2A12 LYS 63 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2kq2A12 LYS 63 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2kq2A12 LYS 63 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2kq2A12 LYS 63 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2kq2A12 LYS 64 H 0.03 0.55 -0.16 -0.55 8.42 8.28 2kq2A12 LYS 64 HA 0.02 0.03 0.58 -0.75 4.32 4.20 2kq2A12 LYS 64 HB2 0.02 0.14 0.19 -0.04 1.87 2.18 2kq2A12 LYS 64 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2kq2A12 LYS 64 HG2 0.03 0.24 0.08 -0.04 1.46 1.77 2kq2A12 LYS 64 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 2kq2A12 LYS 64 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 2kq2A12 LYS 64 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2kq2A12 LYS 64 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2kq2A12 LYS 64 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2kq2A12 ALA 65 H 0.03 0.56 -0.13 -0.55 8.40 8.32 2kq2A12 ALA 65 HA 0.05 -0.05 0.38 -0.75 4.34 3.97 2kq2A12 ALA 65 HB3 0.06 0.05 0.04 -0.04 1.41 1.51 2kq2A12 SER 66 H 0.04 0.34 -0.48 -0.55 8.46 7.81 2kq2A12 SER 66 HA 0.05 0.09 0.44 -0.75 4.49 4.31 2kq2A12 SER 66 HB2 0.05 0.02 0.16 -0.04 3.95 4.13 2kq2A12 SER 66 HB3 0.03 0.18 0.13 -0.04 3.93 4.22 2kq2A12 GLN 67 H 0.03 0.37 -0.30 -0.55 8.47 8.02 2kq2A12 GLN 67 HA 0.02 0.07 0.55 -0.75 4.36 4.25 2kq2A12 GLN 67 HB2 0.02 0.17 0.21 -0.04 2.15 2.51 2kq2A12 GLN 67 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 2kq2A12 GLN 67 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 2kq2A12 GLN 67 HG3 0.01 0.11 0.11 -0.04 2.39 2.58 2kq2A12 GLN 67 HE21 0.01 0.00 0.03 -0.04 6.97 6.96 2kq2A12 GLN 67 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 2kq2A12 LEU 68 H 0.03 0.35 -0.05 -0.55 8.37 8.15 2kq2A12 LEU 68 HA 0.02 0.04 0.46 -0.75 4.35 4.12 2kq2A12 LEU 68 HB2 0.04 0.03 0.14 -0.04 1.64 1.80 2kq2A12 LEU 68 HB3 0.03 -0.03 0.07 -0.04 1.64 1.67 2kq2A12 LEU 68 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 2kq2A12 LEU 68 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 2kq2A12 LEU 68 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 2kq2A12 GLY 69 H 0.03 0.24 -0.58 -0.55 8.43 7.58 2kq2A12 GLY 69 HA2 0.04 0.08 0.26 -0.51 4.01 3.87 2kq2A12 GLY 69 HA3 0.03 0.03 0.49 -0.51 4.01 4.05 2kq2A12 VAL 70 H 0.04 0.50 0.06 -0.55 8.24 8.30 2kq2A12 VAL 70 HA 0.04 0.18 0.88 -0.75 4.13 4.46 2kq2A12 VAL 70 HB 0.05 -0.12 0.17 -0.04 2.12 2.19 2kq2A12 VAL 70 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 2kq2A12 VAL 70 HG23 0.07 -0.01 -0.06 -0.04 0.95 0.91 2kq2A12 LYS 71 H 0.05 0.15 0.21 -0.55 8.42 8.27 2kq2A12 LYS 71 HA 0.06 0.14 0.64 -0.75 4.32 4.41 2kq2A12 LYS 71 HB2 0.02 0.05 0.39 -0.04 1.87 2.29 2kq2A12 LYS 71 HB3 0.04 0.05 -0.16 -0.04 1.79 1.68 2kq2A12 LYS 71 HG2 0.02 -0.14 -0.24 -0.04 1.46 1.06 2kq2A12 LYS 71 HG3 0.01 0.26 0.02 -0.04 1.46 1.71 2kq2A12 LYS 71 HD2 0.03 -0.12 -0.18 -0.04 1.69 1.38 2kq2A12 LYS 71 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 2kq2A12 LYS 71 HE2 0.03 0.06 -0.20 -0.04 2.99 2.84 2kq2A12 LYS 71 HE3 0.04 0.02 -0.28 -0.04 2.99 2.72 2kq2A12 ILE 72 H 0.03 0.42 0.22 -0.55 8.25 8.37 2kq2A12 ILE 72 HA 0.07 0.05 1.01 -0.75 4.18 4.56 2kq2A12 ILE 72 HB 0.03 0.06 0.01 -0.04 1.89 1.95 2kq2A12 ILE 72 HG12 0.04 -0.07 0.00 -0.04 1.49 1.41 2kq2A12 ILE 72 HG13 0.02 0.32 0.15 -0.04 1.21 1.65 2kq2A12 ILE 72 HG23 0.16 -0.05 -0.08 -0.04 0.93 0.92 2kq2A12 ILE 72 HD13 -0.08 -0.07 -0.43 -0.04 0.88 0.26 2kq2A12 ARG 73 H -0.03 0.49 0.24 -0.55 8.46 8.60 2kq2A12 ARG 73 HA -0.05 0.08 0.62 -0.75 4.34 4.24 2kq2A12 ARG 73 HB2 -0.08 -0.01 0.10 -0.04 1.90 1.87 2kq2A12 ARG 73 HB3 -0.16 -0.09 0.20 -0.04 1.80 1.72 2kq2A12 ARG 73 HG2 -0.12 -0.06 0.01 -0.04 1.67 1.46 2kq2A12 ARG 73 HG3 -0.10 0.21 -0.18 -0.04 1.67 1.56 2kq2A12 ARG 73 HD2 -0.03 -0.02 0.08 -0.04 3.22 3.21 2kq2A12 ARG 73 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.10 2kq2A12 ILE 74 H -0.05 0.18 0.17 -0.55 8.25 7.99 2kq2A12 ILE 74 HA -0.13 -0.03 0.47 -0.75 4.18 3.74 2kq2A12 ILE 74 HB -0.22 -0.19 0.02 -0.04 1.89 1.46 2kq2A12 ILE 74 HG12 0.09 0.08 0.04 -0.04 1.49 1.67 2kq2A12 ILE 74 HG13 0.04 0.01 0.15 -0.04 1.21 1.36 2kq2A12 ILE 74 HG23 -0.37 0.04 -0.31 -0.04 0.93 0.25 2kq2A12 ILE 74 HD13 0.31 -0.03 -0.12 -0.04 0.88 1.00 2kq2A12 LEU 75 H -0.03 0.06 0.21 -0.55 8.37 8.07 2kq2A12 LEU 75 HA 0.07 -0.04 0.42 -0.75 4.35 4.04 2kq2A12 LEU 75 HB2 0.15 -0.07 -0.18 -0.04 1.64 1.50 2kq2A12 LEU 75 HB3 0.14 0.11 -0.06 -0.04 1.64 1.80 2kq2A12 LEU 75 HG 0.09 -0.16 0.23 -0.04 1.64 1.76 2kq2A12 LEU 75 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 2kq2A12 LEU 75 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.76 2kq2A12 HIS 76 H 0.19 0.01 0.21 -0.55 8.41 8.28 2kq2A12 HIS 76 HA 0.06 0.20 0.95 -0.75 4.63 5.08 2kq2A12 HIS 76 HB2 0.13 0.03 0.24 -0.04 3.26 3.62 2kq2A12 HIS 76 HB3 0.11 -0.10 0.27 -0.04 3.20 3.44 2kq2A12 HIS 76 HD2 0.22 -0.05 0.07 -0.04 6.97 7.18 2kq2A12 HIS 76 HE1 0.08 -0.00 -0.02 -0.04 7.75 7.76 2kq2A12 ASP 77 H 0.31 0.06 0.15 -0.55 8.40 8.37 2kq2A12 ASP 77 HA 0.14 0.13 0.30 -0.75 4.63 4.45 2kq2A12 ASP 77 HB2 0.09 -0.01 0.10 -0.04 2.71 2.85 2kq2A12 ASP 77 HB3 0.05 0.33 0.12 -0.04 2.70 3.16 2kq2A12 TYR 78 H 0.19 0.36 0.13 -0.55 8.29 8.42 2kq2A12 TYR 78 HA 0.07 0.11 0.61 -0.75 4.56 4.59 2kq2A12 TYR 78 HB2 0.09 -0.00 -0.41 -0.04 3.06 2.69 2kq2A12 TYR 78 HB3 0.07 -0.09 -0.13 -0.04 2.98 2.78 2kq2A12 TYR 78 HD2 0.05 0.01 0.05 -0.04 7.15 7.22 2kq2A12 TYR 78 HE2 0.14 0.03 0.01 -0.04 6.85 6.99 2kq2A12 ALA 79 H -0.22 0.17 0.18 -0.55 8.40 7.98 2kq2A12 ALA 79 HA 0.01 0.27 0.85 -0.75 4.34 4.71 2kq2A12 ALA 79 HB3 -0.06 0.04 0.08 -0.04 1.41 1.43 2kq2A12 GLY 80 H 0.12 0.04 0.07 -0.55 8.43 8.12 2kq2A12 GLY 80 HA2 0.05 0.17 0.31 -0.51 4.01 4.03 2kq2A12 GLY 80 HA3 0.22 0.08 0.29 -0.51 4.01 4.09 2kq2A12 ILE 81 H 0.14 0.09 -0.91 -0.55 8.25 7.03 2kq2A12 ILE 81 HA -0.02 0.07 0.34 -0.75 4.18 3.82 2kq2A12 ILE 81 HB 0.01 0.01 -0.03 -0.04 1.89 1.84 2kq2A12 ILE 81 HG12 0.21 0.05 -0.05 -0.04 1.49 1.67 2kq2A12 ILE 81 HG13 0.07 -0.05 -0.24 -0.04 1.21 0.95 2kq2A12 ILE 81 HG23 0.21 -0.03 -0.12 -0.04 0.93 0.94 2kq2A12 ILE 81 HD13 -0.06 0.03 -0.23 -0.04 0.88 0.58 2kq2A12 ALA 82 H -0.25 0.35 -0.44 -0.55 8.40 7.51 2kq2A12 ALA 82 HA -1.67 0.10 0.29 -0.75 4.34 2.31 2kq2A12 ALA 82 HB3 -0.39 0.04 0.07 -0.04 1.41 1.10 2kq2A12 PHE 83 H -0.34 0.26 -1.08 -0.55 8.34 6.62 2kq2A12 PHE 83 HA -0.21 0.07 0.23 -0.75 4.62 3.95 2kq2A12 PHE 83 HB2 -0.12 0.16 0.07 -0.04 3.15 3.23 2kq2A12 PHE 83 HB3 -0.11 -0.02 0.01 -0.04 3.06 2.89 2kq2A12 PHE 83 HD2 0.01 -0.04 -0.11 -0.04 7.28 7.10 2kq2A12 PHE 83 HE2 0.03 0.01 -0.03 -0.04 7.38 7.34 2kq2A12 PHE 83 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.20 2kq2A12 TRP 84 H -0.77 0.26 -0.25 -0.55 7.97 6.66 2kq2A12 TRP 84 HA -0.01 0.01 0.28 -0.75 4.62 4.15 2kq2A12 TRP 84 HB2 0.02 0.04 0.04 -0.04 3.23 3.29 2kq2A12 TRP 84 HB3 0.08 -0.00 0.08 -0.04 3.23 3.35 2kq2A12 TRP 84 HD1 -0.03 -0.05 0.03 -0.04 7.22 7.13 2kq2A12 TRP 84 HE1 -1.10 -0.09 -0.01 -0.04 10.20 8.96 2kq2A12 TRP 84 HE3 -0.08 0.12 -0.39 -0.04 7.59 7.20 2kq2A12 TRP 84 HZ2 -0.95 -0.02 -0.15 -0.04 7.44 6.28 2kq2A12 TRP 84 HZ3 -0.12 0.02 -0.04 -0.04 7.13 6.95 2kq2A12 TRP 84 HH2 -0.14 0.11 -0.07 -0.04 7.19 7.04 2kq2A12 ALA 85 H -0.56 0.32 -0.52 -0.55 8.40 7.09 2kq2A12 ALA 85 HA 0.25 0.30 0.37 -0.75 4.34 4.51 2kq2A12 ALA 85 HB3 -0.14 0.02 0.06 -0.04 1.41 1.30 2kq2A12 THR 86 H -0.26 0.27 -0.26 -0.55 8.28 7.48 2kq2A12 THR 86 HA -0.11 0.13 0.73 -0.75 4.39 4.38 2kq2A12 THR 86 HB -0.18 -0.04 0.11 -0.04 4.32 4.18 2kq2A12 THR 86 HG23 -0.13 -0.01 -0.05 -0.04 1.22 0.99 2kq2A12 GLY 87 H -0.13 0.06 -0.65 -0.55 8.43 7.16 2kq2A12 GLY 87 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 2kq2A12 GLY 87 HA3 -0.11 0.20 0.94 -0.51 4.01 4.53 2kq2A12 GLU 88 H 0.12 0.24 0.19 -0.55 8.60 8.61 2kq2A12 GLU 88 HA 0.23 0.11 0.53 -0.75 4.29 4.40 2kq2A12 GLU 88 HB2 0.31 -0.00 0.08 -0.04 2.09 2.44 2kq2A12 GLU 88 HB3 0.34 -0.06 0.12 -0.04 1.99 2.36 2kq2A12 GLU 88 HG2 0.22 0.08 0.14 -0.04 2.34 2.74 2kq2A12 GLU 88 HG3 0.25 0.00 -0.10 -0.04 2.34 2.44 2kq2A12 TRP 89 H 0.22 0.11 -0.22 -0.55 7.97 7.53 2kq2A12 TRP 89 HA 0.06 0.18 0.58 -0.75 4.62 4.68 2kq2A12 TRP 89 HB2 0.04 0.03 -0.18 -0.04 3.23 3.08 2kq2A12 TRP 89 HB3 0.03 -0.02 -0.12 -0.04 3.23 3.09 2kq2A12 TRP 89 HD1 0.02 0.09 -0.09 -0.04 7.22 7.20 2kq2A12 TRP 89 HE1 0.01 0.00 0.03 -0.04 10.20 10.20 2kq2A12 TRP 89 HE3 0.04 0.12 0.06 -0.04 7.59 7.77 2kq2A12 TRP 89 HZ2 0.01 -0.00 0.02 -0.04 7.44 7.42 2kq2A12 TRP 89 HZ3 0.01 0.00 0.02 -0.04 7.13 7.12 2kq2A12 TRP 89 HH2 0.00 0.00 0.01 -0.04 7.19 7.17 2kq2A12 LYS 90 H -0.95 0.13 0.05 -0.55 8.42 7.10 2kq2A12 LYS 90 HA -0.11 0.11 0.39 -0.75 4.32 3.96 2kq2A12 LYS 90 HB2 -0.33 0.04 0.08 -0.04 1.87 1.63 2kq2A12 LYS 90 HB3 -0.28 -0.04 0.14 -0.04 1.79 1.57 2kq2A12 LYS 90 HG2 -0.03 -0.06 -0.36 -0.04 1.46 0.97 2kq2A12 LYS 90 HG3 -0.08 0.06 -0.07 -0.04 1.46 1.33 2kq2A12 LYS 90 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 2kq2A12 LYS 90 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.55 2kq2A12 LYS 90 HE2 -0.10 0.03 -0.02 -0.04 2.99 2.86 2kq2A12 LYS 90 HE3 -0.19 -0.01 0.00 -0.04 2.99 2.74 2kq2A12 ALA 91 H 0.01 0.27 0.20 -0.55 8.40 8.33 2kq2A12 ALA 91 HA 0.14 0.00 0.70 -0.75 4.34 4.42 2kq2A12 ALA 91 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 2kq2A12 LYS 92 H 0.10 0.21 0.16 -0.55 8.42 8.35 2kq2A12 LYS 92 HA 0.04 0.21 0.75 -0.75 4.32 4.56 2kq2A12 LYS 92 HB2 0.07 -0.03 0.02 -0.04 1.87 1.89 2kq2A12 LYS 92 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 2kq2A12 LYS 92 HG2 0.03 0.02 -0.14 -0.04 1.46 1.32 2kq2A12 LYS 92 HG3 0.08 0.08 -0.01 -0.04 1.46 1.56 2kq2A12 LYS 92 HD2 0.06 -0.02 0.00 -0.04 1.69 1.69 2kq2A12 LYS 92 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 2kq2A12 LYS 92 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 2kq2A12 LYS 92 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2kq2A12 ASN 93 H 0.11 -0.01 0.09 -0.55 8.53 8.17 2kq2A12 ASN 93 HA 0.10 0.22 0.73 -0.75 4.76 5.06 2kq2A12 ASN 93 HB2 0.13 0.12 0.09 -0.04 2.88 3.18 2kq2A12 ASN 93 HB3 0.18 -0.06 0.13 -0.04 2.79 3.00 2kq2A12 ASN 93 HD21 0.23 0.05 0.01 -0.04 7.03 7.28 2kq2A12 ASN 93 HD22 0.34 0.09 0.03 -0.04 7.74 8.16 2kq2A12 GLU 94 H 0.07 0.23 0.18 -0.55 8.60 8.53 2kq2A12 GLU 94 HA -0.03 0.17 0.34 -0.75 4.29 4.02 2kq2A12 GLU 94 HB2 -0.27 -0.03 0.11 -0.04 2.09 1.87 2kq2A12 GLU 94 HB3 -0.19 0.07 0.06 -0.04 1.99 1.89 2kq2A12 GLU 94 HG2 -0.02 -0.02 0.14 -0.04 2.34 2.39 2kq2A12 GLU 94 HG3 -0.08 0.05 0.06 -0.04 2.34 2.33 2kq2A12 PHE 95 H 0.20 0.07 -0.14 -0.55 8.34 7.92 2kq2A12 PHE 95 HA -0.08 0.14 0.41 -0.75 4.62 4.33 2kq2A12 PHE 95 HB2 0.11 -0.04 0.05 -0.04 3.15 3.23 2kq2A12 PHE 95 HB3 -0.01 0.07 0.01 -0.04 3.06 3.09 2kq2A12 PHE 95 HD2 -0.04 -0.03 0.04 -0.04 7.28 7.20 2kq2A12 PHE 95 HE2 -0.01 0.03 0.01 -0.04 7.38 7.38 2kq2A12 PHE 95 HZ 0.00 0.04 0.00 -0.04 7.32 7.32 2kq2A12 THR 96 H 0.26 0.08 -0.37 -0.55 8.28 7.70 2kq2A12 THR 96 HA 0.47 0.07 0.35 -0.75 4.39 4.52 2kq2A12 THR 96 HB 0.16 0.10 0.08 -0.04 4.32 4.63 2kq2A12 THR 96 HG23 0.19 0.03 -0.06 -0.04 1.22 1.34 2kq2A12 GLN 97 H 0.10 0.33 -0.23 -0.55 8.47 8.12 2kq2A12 GLN 97 HA 0.06 0.09 0.45 -0.75 4.36 4.22 2kq2A12 GLN 97 HB2 0.00 0.15 0.15 -0.04 2.15 2.41 2kq2A12 GLN 97 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 2kq2A12 GLN 97 HG2 0.01 0.04 0.04 -0.04 2.40 2.46 2kq2A12 GLN 97 HG3 0.04 0.01 -0.02 -0.04 2.39 2.37 2kq2A12 GLN 97 HE21 0.01 -0.02 -0.23 -0.04 6.97 6.68 2kq2A12 GLN 97 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 2kq2A12 ALA 98 H 0.00 0.34 -0.24 -0.55 8.40 7.95 2kq2A12 ALA 98 HA -0.02 0.05 0.47 -0.75 4.34 4.09 2kq2A12 ALA 98 HB3 -0.13 0.03 0.12 -0.04 1.41 1.39 2kq2A12 TYR 99 H 0.07 0.61 -0.06 -0.55 8.29 8.36 2kq2A12 TYR 99 HA 0.09 0.01 0.43 -0.75 4.56 4.33 2kq2A12 TYR 99 HB2 0.10 0.12 0.21 -0.04 3.06 3.44 2kq2A12 TYR 99 HB3 0.09 -0.03 -0.01 -0.04 2.98 2.99 2kq2A12 TYR 99 HD2 0.10 -0.05 -0.16 -0.04 7.15 7.01 2kq2A12 TYR 99 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.77 2kq2A12 ALA 100 H 0.19 0.46 -0.25 -0.55 8.40 8.25 2kq2A12 ALA 100 HA 0.19 -0.01 0.47 -0.75 4.34 4.24 2kq2A12 ALA 100 HB3 0.11 0.05 0.14 -0.04 1.41 1.68 2kq2A12 LYS 101 H 0.08 0.45 -0.06 -0.55 8.42 8.34 2kq2A12 LYS 101 HA 0.09 0.04 0.52 -0.75 4.32 4.21 2kq2A12 LYS 101 HB2 0.03 0.10 0.24 -0.04 1.87 2.19 2kq2A12 LYS 101 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 2kq2A12 LYS 101 HG2 0.01 0.15 0.09 -0.04 1.46 1.67 2kq2A12 LYS 101 HG3 0.00 -0.06 0.04 -0.04 1.46 1.40 2kq2A12 LYS 101 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2kq2A12 LYS 101 HD3 0.03 -0.02 0.10 -0.04 1.68 1.74 2kq2A12 LYS 101 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2kq2A12 LYS 101 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 2kq2A12 LEU 102 H 0.07 0.64 -0.15 -0.55 8.37 8.38 2kq2A12 LEU 102 HA 0.03 0.00 0.35 -0.75 4.35 3.98 2kq2A12 LEU 102 HB2 0.05 0.20 0.14 -0.04 1.64 1.99 2kq2A12 LEU 102 HB3 0.15 0.07 0.07 -0.04 1.64 1.88 2kq2A12 LEU 102 HG 0.06 -0.02 0.06 -0.04 1.64 1.70 2kq2A12 LEU 102 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.91 2kq2A12 LEU 102 HD23 0.20 -0.02 -0.03 -0.04 0.89 1.00 2kq2A12 MET 103 H 0.03 0.37 -0.49 -0.55 8.47 7.84 2kq2A12 MET 103 HA -0.89 -0.01 0.31 -0.75 4.52 3.17 2kq2A12 MET 103 HB2 -0.04 0.21 0.07 -0.04 2.15 2.35 2kq2A12 MET 103 HB3 -0.57 -0.12 -0.01 -0.04 2.03 1.30 2kq2A12 MET 103 HG2 0.10 -0.09 0.04 -0.04 2.63 2.64 2kq2A12 MET 103 HG3 0.10 0.39 0.20 -0.04 2.56 3.21 2kq2A12 MET 103 HE3 0.13 -0.03 -0.07 -0.04 2.10 2.09 2kq2A12 ASN 104 H 0.03 0.42 -0.37 -0.55 8.53 8.07 2kq2A12 ASN 104 HA 0.18 -0.05 0.17 -0.75 4.76 4.31 2kq2A12 ASN 104 HB2 0.25 0.00 0.16 -0.04 2.88 3.25 2kq2A12 ASN 104 HB3 0.08 0.08 0.06 -0.04 2.79 2.97 2kq2A12 ASN 104 HD21 0.06 0.02 -0.02 -0.04 7.03 7.06 2kq2A12 ASN 104 HD22 0.06 -0.04 -0.01 -0.04 7.74 7.71 2kq2A12 GLN 105 H -0.10 0.31 -0.43 -0.55 8.47 7.71 2kq2A12 GLN 105 HA 0.03 0.02 0.41 -0.75 4.36 4.07 2kq2A12 GLN 105 HB2 0.02 0.05 0.15 -0.04 2.15 2.33 2kq2A12 GLN 105 HB3 0.08 -0.01 0.09 -0.04 2.02 2.15 2kq2A12 GLN 105 HG2 0.05 -0.02 0.07 -0.04 2.40 2.45 2kq2A12 GLN 105 HG3 0.06 -0.05 0.03 -0.04 2.39 2.40 2kq2A12 GLN 105 HE21 0.06 0.01 0.08 -0.04 6.97 7.09 2kq2A12 GLN 105 HE22 0.08 0.00 -0.03 -0.04 7.69 7.70 2kq2A12 TYR 106 H -0.43 0.32 0.01 -0.55 8.29 7.63 2kq2A12 TYR 106 HA 0.06 0.18 0.68 -0.75 4.56 4.73 2kq2A12 TYR 106 HB2 0.09 -0.06 0.09 -0.04 3.06 3.13 2kq2A12 TYR 106 HB3 0.05 -0.01 0.02 -0.04 2.98 3.00 2kq2A12 TYR 106 HD2 0.11 -0.04 -0.14 -0.04 7.15 7.04 2kq2A12 TYR 106 HE2 0.04 -0.05 -0.08 -0.04 6.85 6.72 2kq2A12 ARG 107 H -0.36 0.46 -0.11 -0.55 8.46 7.89 2kq2A12 ARG 107 HA -0.18 -0.06 0.59 -0.75 4.34 3.93 2kq2A12 ARG 107 HB2 -0.19 0.07 -0.03 -0.04 1.90 1.70 2kq2A12 ARG 107 HB3 -0.23 -0.07 -0.07 -0.04 1.80 1.39 2kq2A12 ARG 107 HG2 -0.83 0.25 -0.14 -0.04 1.67 0.92 2kq2A12 ARG 107 HG3 -1.99 -0.08 -0.25 -0.04 1.67 -0.69 2kq2A12 ARG 107 HD2 -0.73 -0.03 -0.05 -0.04 3.22 2.37 2kq2A12 ARG 107 HD3 -0.18 0.02 -0.06 -0.04 3.22 2.96 2kq2A12 GLY 108 H -0.32 0.11 0.18 -0.55 8.43 7.86 2kq2A12 GLY 108 HA2 0.03 -0.05 0.31 -0.51 4.01 3.78 2kq2A12 GLY 108 HA3 0.09 0.30 0.84 -0.51 4.01 4.73 2kq2A12 ILE 109 H -0.04 0.32 -0.04 -0.55 8.25 7.94 2kq2A12 ILE 109 HA 0.03 0.10 0.65 -0.75 4.18 4.20 2kq2A12 ILE 109 HB 0.22 -0.02 0.10 -0.04 1.89 2.15 2kq2A12 ILE 109 HG12 0.07 0.03 -0.06 -0.04 1.49 1.49 2kq2A12 ILE 109 HG13 0.10 0.10 -0.06 -0.04 1.21 1.31 2kq2A12 ILE 109 HG23 0.09 0.01 0.06 -0.04 0.93 1.05 2kq2A12 ILE 109 HD13 0.12 -0.01 0.06 -0.04 0.88 1.01 2kq2A12 TYR 110 H -0.35 0.03 0.03 -0.55 8.29 7.45 2kq2A12 TYR 110 HA -0.12 0.17 0.84 -0.75 4.56 4.70 2kq2A12 TYR 110 HB2 -0.13 -0.01 0.04 -0.04 3.06 2.91 2kq2A12 TYR 110 HB3 -0.07 0.05 -0.10 -0.04 2.98 2.82 2kq2A12 TYR 110 HD2 -0.06 0.12 -0.09 -0.04 7.15 7.08 2kq2A12 TYR 110 HE2 0.10 0.03 -0.08 -0.04 6.85 6.87 2kq2A12 SER 111 H -0.08 0.11 0.05 -0.55 8.46 7.99 2kq2A12 SER 111 HA -0.48 0.06 0.37 -0.75 4.49 3.68 2kq2A12 SER 111 HB2 -0.12 0.13 0.04 -0.04 3.95 3.96 2kq2A12 SER 111 HB3 -0.05 0.01 -0.03 -0.04 3.93 3.81 2kq2A12 PHE 112 H -0.10 0.06 0.15 -0.55 8.34 7.90 2kq2A12 PHE 112 HA 0.15 0.21 0.74 -0.75 4.62 4.97 2kq2A12 PHE 112 HB2 0.20 -0.07 -0.04 -0.04 3.15 3.21 2kq2A12 PHE 112 HB3 0.29 0.03 -0.01 -0.04 3.06 3.33 2kq2A12 PHE 112 HD2 -0.00 -0.03 -0.07 -0.04 7.28 7.14 2kq2A12 PHE 112 HE2 -0.22 -0.00 -0.05 -0.04 7.38 7.07 2kq2A12 PHE 112 HZ 0.05 0.06 -0.22 -0.04 7.32 7.18 2kq2A12 GLU 113 H 0.40 0.20 0.07 -0.55 8.60 8.72 2kq2A12 GLU 113 HA 0.26 0.16 0.77 -0.75 4.29 4.73 2kq2A12 GLU 113 HB2 0.35 -0.01 0.01 -0.04 2.09 2.40 2kq2A12 GLU 113 HB3 0.44 0.06 0.01 -0.04 1.99 2.45 2kq2A12 GLU 113 HG2 0.33 -0.02 0.15 -0.04 2.34 2.75 2kq2A12 GLU 113 HG3 0.31 -0.01 0.15 -0.04 2.34 2.75 2kq2A12 LYS 114 H 0.13 0.32 0.10 -0.55 8.42 8.41 2kq2A12 LYS 114 HA 0.09 0.20 0.80 -0.75 4.32 4.66 2kq2A12 LYS 114 HB2 0.11 0.04 -0.23 -0.04 1.87 1.76 2kq2A12 LYS 114 HB3 -0.02 -0.04 -0.09 -0.04 1.79 1.60 2kq2A12 LYS 114 HG2 -0.14 -0.03 -0.14 -0.04 1.46 1.11 2kq2A12 LYS 114 HG3 -0.14 0.06 -0.20 -0.04 1.46 1.14 2kq2A12 LYS 114 HD2 0.04 -0.04 0.14 -0.04 1.69 1.78 2kq2A12 LYS 114 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 2kq2A12 LYS 114 HE2 -0.12 -0.01 -0.04 -0.04 2.99 2.79 2kq2A12 LYS 114 HE3 -0.09 0.06 0.03 -0.04 2.99 2.95 2kq2A12 VAL 115 H -0.12 0.23 0.11 -0.55 8.24 7.91 2kq2A12 VAL 115 HA -0.19 -0.01 0.88 -0.75 4.13 4.05 2kq2A12 VAL 115 HB -0.39 0.03 0.18 -0.04 2.12 1.89 2kq2A12 VAL 115 HG13 -0.25 0.02 -0.02 -0.04 0.97 0.69 2kq2A12 VAL 115 HG23 -0.90 -0.04 0.07 -0.04 0.95 0.04 2kq2A12 LYS 116 H -0.15 0.25 0.15 -0.55 8.42 8.11 2kq2A12 LYS 116 HA -0.08 0.20 0.41 -0.75 4.32 4.09 2kq2A12 LYS 116 HB2 -0.26 -0.01 -0.05 -0.04 1.87 1.51 2kq2A12 LYS 116 HB3 -0.30 -0.17 0.12 -0.04 1.79 1.40 2kq2A12 LYS 116 HG2 -0.24 0.17 -0.25 -0.04 1.46 1.11 2kq2A12 LYS 116 HG3 -0.44 -0.01 -0.06 -0.04 1.46 0.91 2kq2A12 LYS 116 HD2 0.24 -0.04 0.05 -0.04 1.69 1.90 2kq2A12 LYS 116 HD3 0.01 0.03 0.17 -0.04 1.68 1.84 2kq2A12 LYS 116 HE2 0.08 -0.05 0.00 -0.04 2.99 2.98 2kq2A12 LYS 116 HE3 0.14 0.01 0.03 -0.04 2.99 3.13 2kq2A12 ALA 117 H 0.02 0.20 0.06 -0.55 8.40 8.13 2kq2A12 ALA 117 HA -0.05 0.22 0.72 -0.75 4.34 4.47 2kq2A12 ALA 117 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 2kq2A12 HIS 118 H -0.19 -0.04 0.07 -0.55 8.41 7.70 2kq2A12 HIS 118 HA -0.03 0.27 0.67 -0.75 4.63 4.79 2kq2A12 HIS 118 HB2 -0.01 0.07 0.17 -0.04 3.26 3.46 2kq2A12 HIS 118 HB3 -0.00 0.06 -0.12 -0.04 3.20 3.10 2kq2A12 HIS 118 HD2 0.02 0.04 -0.09 -0.04 6.97 6.90 2kq2A12 HIS 118 HE1 0.25 0.02 0.00 -0.04 7.75 7.97 2kq2A12 SER 119 H -0.20 -0.07 0.09 -0.55 8.46 7.74 2kq2A12 SER 119 HA -0.15 0.30 0.88 -0.75 4.49 4.77 2kq2A12 SER 119 HB2 -0.06 0.13 0.11 -0.04 3.95 4.10 2kq2A12 SER 119 HB3 -0.01 0.01 0.22 -0.04 3.93 4.10 2kq2A12 GLY 120 H -0.06 -0.00 -0.22 -0.55 8.43 7.60 2kq2A12 GLY 120 HA2 -0.02 0.05 0.44 -0.51 4.01 3.98 2kq2A12 GLY 120 HA3 -0.04 0.08 0.23 -0.51 4.01 3.77 2kq2A12 ASN 121 H -0.04 0.33 0.15 -0.55 8.53 8.42 2kq2A12 ASN 121 HA -0.07 0.20 0.47 -0.75 4.76 4.61 2kq2A12 ASN 121 HB2 -0.31 -0.07 0.07 -0.04 2.88 2.52 2kq2A12 ASN 121 HB3 -0.11 -0.05 0.14 -0.04 2.79 2.73 2kq2A12 ASN 121 HD21 0.02 -0.03 0.04 -0.04 7.03 7.01 2kq2A12 ASN 121 HD22 0.13 0.07 -0.00 -0.04 7.74 7.89 2kq2A12 GLU 122 H -0.16 0.21 0.12 -0.55 8.60 8.23 2kq2A12 GLU 122 HA -0.20 0.13 0.25 -0.75 4.29 3.72 2kq2A12 GLU 122 HB2 -0.59 -0.05 0.14 -0.04 2.09 1.56 2kq2A12 GLU 122 HB3 -0.57 0.08 -0.00 -0.04 1.99 1.46 2kq2A12 GLU 122 HG2 -0.18 -0.04 0.12 -0.04 2.34 2.20 2kq2A12 GLU 122 HG3 -0.25 0.07 0.05 -0.04 2.34 2.16 2kq2A12 PHE 123 H -0.26 0.10 -0.17 -0.55 8.34 7.46 2kq2A12 PHE 123 HA -0.04 0.17 0.42 -0.75 4.62 4.41 2kq2A12 PHE 123 HB2 -0.20 -0.02 -0.05 -0.04 3.15 2.84 2kq2A12 PHE 123 HB3 -0.06 0.03 -0.05 -0.04 3.06 2.95 2kq2A12 PHE 123 HD2 -0.11 -0.03 -0.02 -0.04 7.28 7.08 2kq2A12 PHE 123 HE2 -0.07 0.02 0.03 -0.04 7.38 7.33 2kq2A12 PHE 123 HZ -0.05 0.03 0.04 -0.04 7.32 7.30 2kq2A12 ASN 124 H -0.11 0.08 -0.47 -0.55 8.53 7.48 2kq2A12 ASN 124 HA 0.02 0.11 0.38 -0.75 4.76 4.52 2kq2A12 ASN 124 HB2 -0.20 0.01 0.02 -0.04 2.88 2.66 2kq2A12 ASN 124 HB3 -0.08 -0.04 0.10 -0.04 2.79 2.73 2kq2A12 ASN 124 HD21 0.05 -0.09 -0.35 -0.04 7.03 6.59 2kq2A12 ASN 124 HD22 0.05 0.03 -0.05 -0.04 7.74 7.73 2kq2A12 ASP 125 H -0.05 0.87 -0.20 -0.55 8.40 8.47 2kq2A12 ASP 125 HA -0.04 0.03 0.36 -0.75 4.63 4.22 2kq2A12 ASP 125 HB2 -0.05 0.11 -0.04 -0.04 2.71 2.69 2kq2A12 ASP 125 HB3 -0.04 0.10 -0.07 -0.04 2.70 2.65 2kq2A12 TYR 126 H 0.09 0.25 -0.55 -0.55 8.29 7.53 2kq2A12 TYR 126 HA -0.05 0.07 0.37 -0.75 4.56 4.19 2kq2A12 TYR 126 HB2 -0.05 0.11 0.09 -0.04 3.06 3.17 2kq2A12 TYR 126 HB3 0.01 0.15 0.03 -0.04 2.98 3.13 2kq2A12 TYR 126 HD2 0.01 0.01 -0.05 -0.04 7.15 7.07 2kq2A12 TYR 126 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 2kq2A12 VAL 127 H 0.03 0.30 -0.46 -0.55 8.24 7.56 2kq2A12 VAL 127 HA -0.16 0.07 0.46 -0.75 4.13 3.75 2kq2A12 VAL 127 HB -0.05 0.12 0.05 -0.04 2.12 2.21 2kq2A12 VAL 127 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.72 2kq2A12 VAL 127 HG23 0.05 0.03 0.05 -0.04 0.95 1.05 2kq2A12 ASP 128 H -0.09 0.31 -0.21 -0.55 8.40 7.86 2kq2A12 ASP 128 HA -0.15 0.02 0.36 -0.75 4.63 4.11 2kq2A12 ASP 128 HB2 -0.09 0.05 0.07 -0.04 2.71 2.70 2kq2A12 ASP 128 HB3 -0.08 0.17 0.11 -0.04 2.70 2.85 2kq2A12 MET 129 H -0.15 0.35 -0.48 -0.55 8.47 7.63 2kq2A12 MET 129 HA -0.11 0.00 0.35 -0.75 4.52 4.00 2kq2A12 MET 129 HB2 -0.08 -0.01 0.07 -0.04 2.15 2.09 2kq2A12 MET 129 HB3 -0.35 0.28 0.13 -0.04 2.03 2.05 2kq2A12 MET 129 HG2 -0.10 0.05 -0.17 -0.04 2.63 2.36 2kq2A12 MET 129 HG3 -0.04 -0.06 0.00 -0.04 2.56 2.42 2kq2A12 MET 129 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.01 2kq2A12 LYS 130 H -0.36 0.36 -0.33 -0.55 8.42 7.54 2kq2A12 LYS 130 HA -0.81 0.09 0.60 -0.75 4.32 3.44 2kq2A12 LYS 130 HB2 -0.44 0.02 0.04 -0.04 1.87 1.45 2kq2A12 LYS 130 HB3 -0.32 0.09 -0.03 -0.04 1.79 1.48 2kq2A12 LYS 130 HG2 -0.74 -0.00 0.05 -0.04 1.46 0.73 2kq2A12 LYS 130 HG3 -0.19 -0.03 -0.08 -0.04 1.46 1.11 2kq2A12 LYS 130 HD2 -0.23 -0.24 -0.07 -0.04 1.69 1.11 2kq2A12 LYS 130 HD3 -0.30 0.13 -0.23 -0.04 1.68 1.23 2kq2A12 LYS 130 HE2 -0.07 0.02 0.02 -0.04 2.99 2.91 2kq2A12 LYS 130 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 2kq2A12 ALA 131 H -0.25 0.37 -0.19 -0.55 8.40 7.78 2kq2A12 ALA 131 HA -0.24 0.17 0.22 -0.75 4.34 3.74 2kq2A12 ALA 131 HB3 -0.21 0.00 -0.04 -0.04 1.41 1.13 2kq2A12 LYS 132 H -0.15 0.76 -0.02 -0.55 8.42 8.46 2kq2A12 LYS 132 HA -0.08 0.03 0.30 -0.75 4.32 3.82 2kq2A12 LYS 132 HB2 -0.07 0.13 0.03 -0.04 1.87 1.92 2kq2A12 LYS 132 HB3 -0.04 -0.05 -0.05 -0.04 1.79 1.61 2kq2A12 LYS 132 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.24 2kq2A12 LYS 132 HG3 -0.09 0.06 -0.01 -0.04 1.46 1.38 2kq2A12 LYS 132 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 2kq2A12 LYS 132 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 2kq2A12 LYS 132 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2kq2A12 LYS 132 HE3 -0.05 -0.01 -0.10 -0.04 2.99 2.78 2kq2A12 SER 133 H -0.14 0.24 -0.49 -0.55 8.46 7.54 2kq2A12 SER 133 HA -0.00 0.35 0.59 -0.75 4.49 4.67 2kq2A12 SER 133 HB2 -0.21 0.09 0.11 -0.04 3.95 3.90 2kq2A12 SER 133 HB3 0.12 -0.08 0.03 -0.04 3.93 3.96 2kq2A12 ALA 134 H -0.13 0.41 -0.30 -0.55 8.40 7.83 2kq2A12 ALA 134 HA -0.02 0.04 0.54 -0.75 4.34 4.14 2kq2A12 ALA 134 HB3 -0.12 0.03 0.15 -0.04 1.41 1.43 2kq2A12 LEU 135 H -0.05 0.25 -0.60 -0.55 8.37 7.42 2kq2A12 LEU 135 HA -0.00 0.06 0.60 -0.75 4.35 4.26 2kq2A12 LEU 135 HB2 -0.02 0.19 0.07 -0.04 1.64 1.84 2kq2A12 LEU 135 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 2kq2A12 LEU 135 HG -0.06 0.18 -0.11 -0.04 1.64 1.61 2kq2A12 LEU 135 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.71 2kq2A12 LEU 135 HD23 -0.00 -0.02 -0.23 -0.04 0.89 0.60 2kq2A12 GLY 136 H -0.00 0.26 -0.58 -0.55 8.43 7.57 2kq2A12 GLY 136 HA2 0.02 0.10 0.23 -0.51 4.01 3.85 2kq2A12 GLY 136 HA3 0.01 0.08 0.67 -0.51 4.01 4.26 2kq2A12 ILE 137 H -0.00 0.33 0.12 -0.55 8.25 8.15 2kq2A12 ILE 137 HA 0.01 0.09 0.76 -0.75 4.18 4.28 2kq2A12 ILE 137 HB -0.01 0.02 -0.10 -0.04 1.89 1.76 2kq2A12 ILE 137 HG12 0.01 0.01 -0.16 -0.04 1.49 1.30 2kq2A12 ILE 137 HG13 0.00 0.04 -0.28 -0.04 1.21 0.93 2kq2A12 ILE 137 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.75 2kq2A12 ILE 137 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 2kq2A12 ARG 138 H 0.02 0.08 0.07 -0.55 8.46 8.08 2kq2A12 ARG 138 HA 0.05 -0.09 0.35 -0.75 4.34 3.89 2kq2A12 ARG 138 HB2 0.07 -0.11 0.01 -0.04 1.90 1.83 2kq2A12 ARG 138 HB3 0.03 -0.04 -0.26 -0.04 1.80 1.49 2kq2A12 ARG 138 HG2 0.03 0.42 0.03 -0.04 1.67 2.11 2kq2A12 ARG 138 HG3 0.08 -0.08 -0.25 -0.04 1.67 1.38 2kq2A12 ARG 138 HD2 0.02 0.10 -0.02 -0.04 3.22 3.27 2kq2A12 ARG 138 HD3 0.06 -0.06 -0.07 -0.04 3.22 3.11 2kq2A12 ASP 139 H 0.08 -0.03 0.05 -0.55 8.40 7.95 2kq2A12 ASP 139 HA 0.11 -0.05 0.28 -0.75 4.63 4.21 2kq2A12 ASP 139 HB2 0.25 -0.11 0.02 -0.04 2.71 2.83 2kq2A12 ASP 139 HB3 0.15 0.09 -0.38 -0.04 2.70 2.52 2kq2A12 LEU 140 H 0.09 -0.00 0.10 -0.55 8.37 8.02 2kq2A12 LEU 140 HA 0.01 0.21 0.52 -0.75 4.35 4.33 2kq2A12 LEU 140 HB2 -0.04 -0.10 0.14 -0.04 1.64 1.60 2kq2A12 LEU 140 HB3 -0.03 0.07 0.01 -0.04 1.64 1.64 2kq2A12 LEU 140 HG -0.03 -0.10 0.02 -0.04 1.64 1.49 2kq2A12 LEU 140 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 2kq2A12 LEU 140 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 2kq2A12 GLU 141 H 0.09 -0.19 0.06 -0.55 8.60 8.01 2kq2A12 GLU 141 HA -0.06 0.31 0.90 -0.75 4.29 4.70 2kq2A12 GLU 141 HB2 -0.38 0.03 -0.02 -0.04 2.09 1.68 2kq2A12 GLU 141 HB3 -0.14 0.06 -0.20 -0.04 1.99 1.68 2kq2A12 GLU 141 HG2 -0.07 -0.12 0.04 -0.04 2.34 2.15 2kq2A12 GLU 141 HG3 -0.53 0.03 -0.05 -0.04 2.34 1.75 2kq2A12 HIS 142 H 0.18 -0.09 0.12 -0.55 8.41 8.07 2kq2A12 HIS 142 HA -0.15 0.28 0.95 -0.75 4.63 4.95 2kq2A12 HIS 142 HB2 -0.23 -0.07 0.09 -0.04 3.26 3.01 2kq2A12 HIS 142 HB3 -0.25 0.06 -0.08 -0.04 3.20 2.89 2kq2A12 HIS 142 HD2 -0.07 0.15 -0.08 -0.04 6.97 6.92 2kq2A12 HIS 142 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 2kq2A12 HIS 143 H -0.38 0.27 0.03 -0.55 8.41 7.78 2kq2A12 HIS 143 HA 0.03 0.05 0.39 -0.75 4.63 4.35 2kq2A12 HIS 143 HB2 -0.03 0.04 0.13 -0.04 3.26 3.36 2kq2A12 HIS 143 HB3 -0.01 0.12 0.08 -0.04 3.20 3.35 2kq2A12 HIS 143 HD2 -0.05 -0.01 0.03 -0.04 6.97 6.89 2kq2A12 HIS 143 HE1 -0.03 0.01 0.02 -0.04 7.75 7.70 2kq2A12 HIS 144 H -0.15 0.74 0.14 -0.55 8.41 8.59 2kq2A12 HIS 144 HA -0.01 0.17 0.58 -0.75 4.63 4.61 2kq2A12 HIS 144 HB2 -0.16 0.01 -0.24 -0.04 3.26 2.82 2kq2A12 HIS 144 HB3 -0.30 -0.02 -0.08 -0.04 3.20 2.76 2kq2A12 HIS 144 HD2 0.04 0.05 0.05 -0.04 6.97 7.06 2kq2A12 HIS 144 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 2kq2A12 HIS 145 H 0.00 0.08 0.26 -0.55 8.41 8.20 2kq2A12 HIS 145 HA 0.02 0.24 0.85 -0.75 4.63 4.98 2kq2A12 HIS 145 HB2 0.10 -0.08 0.07 -0.04 3.26 3.31 2kq2A12 HIS 145 HB3 0.11 -0.04 0.11 -0.04 3.20 3.33 2kq2A12 HIS 145 HD2 0.11 0.09 -0.05 -0.04 6.97 7.07 2kq2A12 HIS 145 HE1 0.07 -0.05 0.08 -0.04 7.75 7.81 2kq2A12 HIS 146 H 0.11 0.20 0.00 -0.55 8.41 8.18 2kq2A12 HIS 146 HA 0.01 0.08 0.56 -0.75 4.63 4.52 2kq2A12 HIS 146 HB2 -0.05 0.10 -0.17 -0.04 3.26 3.10 2kq2A12 HIS 146 HB3 -0.13 0.01 0.15 -0.04 3.20 3.18 2kq2A12 HIS 146 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 2kq2A12 HIS 146 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 2kq2A12 HIS 147 H 0.08 0.10 -0.05 -0.55 8.41 8.00 2kq2A12 HIS 147 HA -0.15 0.24 0.43 -0.75 4.63 4.39 2kq2A12 HIS 147 HB2 -0.03 -0.10 -0.06 -0.04 3.26 3.03 2kq2A12 HIS 147 HB3 -0.05 0.05 0.06 -0.04 3.20 3.21 2kq2A12 HIS 147 HD2 -0.07 -0.01 0.09 -0.04 6.97 6.93 2kq2A12 HIS 147 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.69