============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 12 1.040 6.923 -3.045 -8.260 -99.200 -91.000 TRP6 12 1.020 5.073 -3.060 -6.825 -99.200 -91.000 HIS 21 0.900 -1.626 9.905 -8.785 -99.200 -91.000 HIS 25 0.900 5.753 13.910 -1.645 -99.200 -91.000 HIS 28 0.900 3.697 6.311 -13.536 -99.200 -91.000 TYR 29 0.840 -1.764 2.528 -10.405 -99.200 -91.000 TYR 44 0.840 -20.784 0.649 -8.309 -99.200 -91.000 TYR 61 0.840 -1.232 8.119 -0.303 -99.200 -91.000 TYR 66 0.840 -14.839 -8.267 -7.224 -99.200 -91.000 PHE 71 1.000 -7.039 -9.312 -3.604 -99.200 -91.000 TYR 73 0.840 0.179 -5.078 -6.321 -99.200 -91.000 TYR 83 0.840 15.709 -2.333 -1.073 -99.200 -91.000 PHE 89 1.000 -3.813 -2.330 2.813 -99.200 -91.000 TYR 93 0.840 -17.670 -2.110 0.169 -99.200 -91.000 PHE 94 1.000 -19.766 -4.901 5.252 -99.200 -91.000 PHE 102 1.000 -9.768 -7.436 4.672 -99.200 -91.000 HIS 109 0.900 9.708 -13.102 6.510 -99.200 -91.000 PHE 118 1.000 -14.949 1.727 12.200 -99.200 -91.000 HIS 123 0.900 -16.849 8.269 8.892 -99.200 -91.000 HIS 127 0.900 -4.018 1.888 8.330 -99.200 -91.000 PHE 149 1.000 15.873 -10.386 -3.013 -99.200 -91.000 PHE 157 1.000 -2.604 -7.269 -0.924 -99.200 -91.000 TYR 161 0.840 -17.702 -11.033 6.406 -99.200 -91.000 TYR 162 0.840 -17.650 -11.959 -0.989 -99.200 -91.000 PHE 171 1.000 6.148 5.535 -2.023 -99.200 -91.000 HIS 186 0.900 0.888 26.949 6.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k46A12 GLY 1 HA2 -0.01 0.01 0.20 -0.51 4.01 3.70 2k46A12 GLY 1 HA3 -0.01 -0.06 0.14 -0.51 4.01 3.57 2k46A12 ALA 2 H 0.00 0.06 0.03 -0.55 8.40 7.95 2k46A12 ALA 2 HA 0.01 0.19 0.66 -0.75 4.34 4.44 2k46A12 ALA 2 HB3 0.02 -0.02 -0.07 -0.04 1.41 1.30 2k46A12 MET 3 H 0.01 0.05 0.12 -0.55 8.47 8.10 2k46A12 MET 3 HA 0.01 -0.03 0.39 -0.75 4.52 4.14 2k46A12 MET 3 HB2 0.00 0.25 0.04 -0.04 2.15 2.40 2k46A12 MET 3 HB3 0.00 -0.02 0.08 -0.04 2.03 2.05 2k46A12 MET 3 HG2 0.00 -0.09 -0.14 -0.04 2.63 2.36 2k46A12 MET 3 HG3 0.00 0.04 -0.06 -0.04 2.56 2.50 2k46A12 MET 3 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 2k46A12 SER 4 H 0.02 0.14 0.08 -0.55 8.46 8.16 2k46A12 SER 4 HA 0.01 0.22 0.89 -0.75 4.49 4.86 2k46A12 SER 4 HB2 0.06 -0.04 0.09 -0.04 3.95 4.02 2k46A12 SER 4 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 2k46A12 GLY 5 H 0.01 0.27 0.03 -0.55 8.43 8.19 2k46A12 GLY 5 HA2 0.02 0.20 0.80 -0.51 4.01 4.52 2k46A12 GLY 5 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 2k46A12 LEU 6 H 0.03 0.35 -0.37 -0.55 8.37 7.84 2k46A12 LEU 6 HA 0.03 0.12 0.40 -0.75 4.35 4.14 2k46A12 LEU 6 HB2 0.00 0.07 0.00 -0.04 1.64 1.67 2k46A12 LEU 6 HB3 0.06 0.06 0.00 -0.04 1.64 1.73 2k46A12 LEU 6 HG 0.15 -0.02 -0.31 -0.04 1.64 1.41 2k46A12 LEU 6 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 2k46A12 LEU 6 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 2k46A12 ALA 7 H 0.04 0.26 -0.05 -0.55 8.40 8.10 2k46A12 ALA 7 HA 0.04 0.04 0.35 -0.75 4.34 4.02 2k46A12 ALA 7 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 2k46A12 ASP 8 H 0.02 0.08 -0.88 -0.55 8.40 7.08 2k46A12 ASP 8 HA 0.01 0.08 0.43 -0.75 4.63 4.40 2k46A12 ASP 8 HB2 0.01 -0.12 0.07 -0.04 2.71 2.63 2k46A12 ASP 8 HB3 0.00 0.21 0.07 -0.04 2.70 2.94 2k46A12 LYS 9 H 0.02 0.35 -0.30 -0.55 8.42 7.94 2k46A12 LYS 9 HA -0.02 0.20 0.98 -0.75 4.32 4.73 2k46A12 LYS 9 HB2 -0.02 -0.13 0.06 -0.04 1.87 1.74 2k46A12 LYS 9 HB3 -0.05 0.16 0.21 -0.04 1.79 2.07 2k46A12 LYS 9 HG2 -0.01 -0.04 -0.13 -0.04 1.46 1.24 2k46A12 LYS 9 HG3 0.01 0.09 0.17 -0.04 1.46 1.69 2k46A12 LYS 9 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 2k46A12 LYS 9 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.62 2k46A12 LYS 9 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2k46A12 LYS 9 HE3 -0.03 -0.10 0.00 -0.04 2.99 2.83 2k46A12 VAL 10 H 0.06 0.18 0.05 -0.55 8.24 7.98 2k46A12 VAL 10 HA 0.14 -0.06 0.48 -0.75 4.13 3.93 2k46A12 VAL 10 HB 0.13 -0.04 0.10 -0.04 2.12 2.26 2k46A12 VAL 10 HG13 0.04 0.10 -0.03 -0.04 0.97 1.04 2k46A12 VAL 10 HG23 0.16 -0.03 -0.04 -0.04 0.95 1.00 2k46A12 ILE 11 H 0.16 0.18 0.40 -0.55 8.25 8.44 2k46A12 ILE 11 HA 0.10 0.20 0.79 -0.75 4.18 4.51 2k46A12 ILE 11 HB 0.14 -0.02 0.08 -0.04 1.89 2.05 2k46A12 ILE 11 HG12 0.00 -0.05 -0.09 -0.04 1.49 1.31 2k46A12 ILE 11 HG13 0.17 0.07 -0.10 -0.04 1.21 1.32 2k46A12 ILE 11 HG23 0.02 0.07 -0.10 -0.04 0.93 0.88 2k46A12 ILE 11 HD13 0.03 -0.03 -0.19 -0.04 0.88 0.66 2k46A12 TRP 12 H 0.28 0.19 0.31 -0.55 7.97 8.20 2k46A12 TRP 12 HA 0.07 0.09 0.53 -0.75 4.62 4.56 2k46A12 TRP 12 HB2 0.07 0.29 -0.20 -0.04 3.23 3.35 2k46A12 TRP 12 HB3 0.07 -0.10 -0.06 -0.04 3.23 3.10 2k46A12 TRP 12 HD1 0.07 0.09 0.12 -0.04 7.22 7.46 2k46A12 TRP 12 HE1 0.08 0.06 0.03 -0.04 10.20 10.33 2k46A12 TRP 12 HE3 0.03 -0.08 -0.58 -0.04 7.59 6.92 2k46A12 TRP 12 HZ2 0.06 0.00 -0.10 -0.04 7.44 7.36 2k46A12 TRP 12 HZ3 -0.13 -0.09 -0.20 -0.04 7.13 6.67 2k46A12 TRP 12 HH2 -0.92 -0.02 -0.14 -0.04 7.19 6.07 2k46A12 ALA 13 H -0.82 0.28 0.19 -0.55 8.40 7.50 2k46A12 ALA 13 HA -0.02 -0.04 0.51 -0.75 4.34 4.03 2k46A12 ALA 13 HB3 0.04 0.12 -0.08 -0.04 1.41 1.45 2k46A12 VAL 14 H -0.25 0.44 -0.04 -0.55 8.24 7.84 2k46A12 VAL 14 HA -0.22 -0.02 0.73 -0.75 4.13 3.87 2k46A12 VAL 14 HB -0.83 -0.06 -0.04 -0.04 2.12 1.15 2k46A12 VAL 14 HG13 -0.12 0.02 -0.25 -0.04 0.97 0.59 2k46A12 VAL 14 HG23 -0.99 -0.01 -0.24 -0.04 0.95 -0.33 2k46A12 ASN 15 H -1.46 0.06 -0.05 -0.55 8.53 6.54 2k46A12 ASN 15 HA -0.32 0.35 1.15 -0.75 4.76 5.18 2k46A12 ASN 15 HB2 -0.25 0.07 0.07 -0.04 2.88 2.73 2k46A12 ASN 15 HB3 -0.69 -0.22 0.10 -0.04 2.79 1.93 2k46A12 ASN 15 HD21 -0.09 0.23 -0.32 -0.04 7.03 6.81 2k46A12 ASN 15 HD22 -0.21 -0.44 -0.17 -0.04 7.74 6.88 2k46A12 ALA 16 H -0.12 0.19 -0.00 -0.55 8.40 7.92 2k46A12 ALA 16 HA -0.05 -0.05 0.47 -0.75 4.34 3.95 2k46A12 ALA 16 HB3 0.11 0.01 0.13 -0.04 1.41 1.62 2k46A12 GLY 17 H -0.02 0.13 0.16 -0.55 8.43 8.15 2k46A12 GLY 17 HA2 0.03 -0.04 -0.40 -0.51 4.01 3.09 2k46A12 GLY 17 HA3 -0.01 0.41 -0.33 -0.51 4.01 3.58 2k46A12 GLY 18 H -0.00 0.33 -0.06 -0.55 8.43 8.15 2k46A12 GLY 18 HA2 0.09 0.20 0.79 -0.51 4.01 4.58 2k46A12 GLY 18 HA3 0.15 -0.04 0.28 -0.51 4.01 3.89 2k46A12 GLU 19 H 0.20 0.21 -0.03 -0.55 8.60 8.44 2k46A12 GLU 19 HA -0.01 -0.04 0.57 -0.75 4.29 4.06 2k46A12 GLU 19 HB2 0.03 0.13 -0.04 -0.04 2.09 2.18 2k46A12 GLU 19 HB3 0.02 -0.04 -0.12 -0.04 1.99 1.82 2k46A12 GLU 19 HG2 -0.07 0.07 -0.25 -0.04 2.34 2.05 2k46A12 GLU 19 HG3 -0.07 -0.03 -0.09 -0.04 2.34 2.11 2k46A12 SER 20 H -0.92 0.01 0.09 -0.55 8.46 7.10 2k46A12 SER 20 HA -0.82 0.47 0.57 -0.75 4.49 3.96 2k46A12 SER 20 HB2 -0.18 0.04 -0.07 -0.04 3.95 3.71 2k46A12 SER 20 HB3 -0.16 0.05 0.08 -0.04 3.93 3.86 2k46A12 HIS 21 H -0.53 0.15 0.19 -0.55 8.41 7.67 2k46A12 HIS 21 HA -0.21 0.27 0.99 -0.75 4.63 4.93 2k46A12 HIS 21 HB2 0.03 0.02 -0.15 -0.04 3.26 3.13 2k46A12 HIS 21 HB3 0.03 -0.04 -0.01 -0.04 3.20 3.13 2k46A12 HIS 21 HD2 -0.05 0.06 0.01 -0.04 6.97 6.94 2k46A12 HIS 21 HE1 -0.13 -0.21 -0.55 -0.04 7.75 6.81 2k46A12 VAL 22 H -1.08 0.20 0.07 -0.55 8.24 6.88 2k46A12 VAL 22 HA -0.21 0.27 0.83 -0.75 4.13 4.27 2k46A12 VAL 22 HB -0.27 -0.03 0.09 -0.04 2.12 1.87 2k46A12 VAL 22 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.59 2k46A12 VAL 22 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.65 2k46A12 ASP 23 H -0.07 0.82 0.16 -0.55 8.40 8.76 2k46A12 ASP 23 HA 0.04 0.03 0.47 -0.75 4.63 4.42 2k46A12 ASP 23 HB2 -0.09 0.05 0.06 -0.04 2.71 2.69 2k46A12 ASP 23 HB3 -0.08 0.22 0.15 -0.04 2.70 2.95 2k46A12 VAL 24 H -0.15 0.09 0.16 -0.55 8.24 7.79 2k46A12 VAL 24 HA -0.13 0.13 0.29 -0.75 4.13 3.67 2k46A12 VAL 24 HB -0.22 0.10 0.01 -0.04 2.12 1.97 2k46A12 VAL 24 HG13 -0.12 -0.00 0.09 -0.04 0.97 0.90 2k46A12 VAL 24 HG23 -0.57 -0.00 0.07 -0.04 0.95 0.41 2k46A12 HIS 25 H -0.38 0.04 -0.22 -0.55 8.41 7.30 2k46A12 HIS 25 HA -0.02 0.10 0.36 -0.75 4.63 4.31 2k46A12 HIS 25 HB2 -0.05 -0.04 -0.09 -0.04 3.26 3.05 2k46A12 HIS 25 HB3 0.00 -0.01 0.04 -0.04 3.20 3.18 2k46A12 HIS 25 HD2 -0.04 -0.01 -0.03 -0.04 6.97 6.84 2k46A12 HIS 25 HE1 0.01 0.05 -0.05 -0.04 7.75 7.72 2k46A12 GLY 26 H -0.03 0.27 -0.53 -0.55 8.43 7.59 2k46A12 GLY 26 HA2 -0.03 0.09 0.17 -0.51 4.01 3.72 2k46A12 GLY 26 HA3 0.00 0.13 0.85 -0.51 4.01 4.48 2k46A12 ILE 27 H -0.06 0.03 0.03 -0.55 8.25 7.70 2k46A12 ILE 27 HA -0.05 0.23 0.87 -0.75 4.18 4.47 2k46A12 ILE 27 HB -0.32 -0.10 0.04 -0.04 1.89 1.46 2k46A12 ILE 27 HG12 -0.09 -0.11 -0.32 -0.04 1.49 0.92 2k46A12 ILE 27 HG13 -0.77 0.06 -0.14 -0.04 1.21 0.31 2k46A12 ILE 27 HG23 -0.60 0.03 -0.23 -0.04 0.93 0.09 2k46A12 ILE 27 HD13 0.09 0.03 -0.22 -0.04 0.88 0.74 2k46A12 HIS 28 H 0.03 0.21 0.10 -0.55 8.41 8.21 2k46A12 HIS 28 HA -0.07 0.44 1.08 -0.75 4.63 5.32 2k46A12 HIS 28 HB2 -0.09 -0.02 -0.10 -0.04 3.26 3.01 2k46A12 HIS 28 HB3 -0.08 -0.01 0.05 -0.04 3.20 3.11 2k46A12 HIS 28 HD2 -0.15 -0.14 -0.81 -0.04 6.97 5.83 2k46A12 HIS 28 HE1 -0.13 -0.01 -0.13 -0.04 7.75 7.43 2k46A12 TYR 29 H -0.26 0.57 0.31 -0.55 8.29 8.36 2k46A12 TYR 29 HA -0.19 0.38 0.75 -0.75 4.56 4.75 2k46A12 TYR 29 HB2 -0.15 0.04 -0.13 -0.04 3.06 2.78 2k46A12 TYR 29 HB3 -0.13 0.02 0.07 -0.04 2.98 2.90 2k46A12 TYR 29 HD2 -0.11 0.13 -0.18 -0.04 7.15 6.95 2k46A12 TYR 29 HE2 -0.03 0.04 -0.41 -0.04 6.85 6.41 2k46A12 ARG 30 H 0.01 0.44 0.24 -0.55 8.46 8.60 2k46A12 ARG 30 HA -0.09 0.06 0.77 -0.75 4.34 4.33 2k46A12 ARG 30 HB2 -0.04 0.08 0.04 -0.04 1.90 1.94 2k46A12 ARG 30 HB3 -0.06 0.02 0.05 -0.04 1.80 1.77 2k46A12 ARG 30 HG2 -0.32 0.14 0.25 -0.04 1.67 1.69 2k46A12 ARG 30 HG3 -0.09 -0.04 0.21 -0.04 1.67 1.71 2k46A12 ARG 30 HD2 -0.16 0.02 0.06 -0.04 3.22 3.10 2k46A12 ARG 30 HD3 -0.28 -0.04 0.06 -0.04 3.22 2.92 2k46A12 LYS 31 H -0.42 0.13 0.20 -0.55 8.42 7.79 2k46A12 LYS 31 HA -0.20 -0.15 0.37 -0.75 4.32 3.59 2k46A12 LYS 31 HB2 -0.17 -0.07 0.13 -0.04 1.87 1.72 2k46A12 LYS 31 HB3 -0.06 0.05 -0.01 -0.04 1.79 1.73 2k46A12 LYS 31 HG2 0.03 0.24 -0.37 -0.04 1.46 1.33 2k46A12 LYS 31 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2k46A12 LYS 31 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.52 2k46A12 LYS 31 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.51 2k46A12 LYS 31 HE2 -0.00 -0.00 -0.16 -0.04 2.99 2.78 2k46A12 LYS 31 HE3 0.02 0.10 -0.32 -0.04 2.99 2.75 2k46A12 ASP 32 H 0.27 0.08 0.12 -0.55 8.40 8.32 2k46A12 ASP 32 HA 0.18 -0.10 0.40 -0.75 4.63 4.36 2k46A12 ASP 32 HB2 0.08 0.34 0.23 -0.04 2.71 3.32 2k46A12 ASP 32 HB3 0.08 -0.13 0.18 -0.04 2.70 2.79 2k46A12 PRO 33 HA 0.11 0.19 0.73 -0.51 4.44 4.96 2k46A12 PRO 33 HB2 0.19 -0.03 0.10 -0.04 2.28 2.50 2k46A12 PRO 33 HB3 0.11 0.19 0.06 -0.04 2.02 2.34 2k46A12 PRO 33 HG2 0.40 -0.06 -0.04 -0.04 2.03 2.30 2k46A12 PRO 33 HG3 0.12 0.05 0.05 -0.04 2.03 2.21 2k46A12 PRO 33 HD2 0.32 -0.11 0.17 -0.04 3.68 4.01 2k46A12 PRO 33 HD3 0.25 0.25 -0.15 -0.04 3.65 3.97 2k46A12 LEU 34 H 0.18 0.04 0.05 -0.55 8.37 8.10 2k46A12 LEU 34 HA 0.10 0.30 1.08 -0.75 4.35 5.09 2k46A12 LEU 34 HB2 0.03 0.03 0.18 -0.04 1.64 1.83 2k46A12 LEU 34 HB3 0.28 -0.05 0.02 -0.04 1.64 1.85 2k46A12 LEU 34 HG -0.79 0.20 0.08 -0.04 1.64 1.09 2k46A12 LEU 34 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2k46A12 LEU 34 HD23 -0.16 -0.03 -0.13 -0.04 0.89 0.52 2k46A12 GLU 35 H 0.04 0.04 0.00 -0.55 8.60 8.14 2k46A12 GLU 35 HA -0.04 0.17 0.64 -0.75 4.29 4.31 2k46A12 GLU 35 HB2 -0.04 0.09 0.15 -0.04 2.09 2.24 2k46A12 GLU 35 HB3 -0.10 -0.01 0.07 -0.04 1.99 1.90 2k46A12 GLU 35 HG2 0.03 0.02 0.07 -0.04 2.34 2.42 2k46A12 GLU 35 HG3 0.00 0.13 0.05 -0.04 2.34 2.48 2k46A12 GLY 36 H 0.01 0.54 -0.24 -0.55 8.43 8.19 2k46A12 GLY 36 HA2 0.02 0.02 0.24 -0.51 4.01 3.78 2k46A12 GLY 36 HA3 0.02 0.12 0.49 -0.51 4.01 4.13 2k46A12 ARG 37 H 0.05 -0.18 -0.99 -0.55 8.46 6.79 2k46A12 ARG 37 HA 0.07 0.20 0.19 -0.75 4.34 4.04 2k46A12 ARG 37 HB2 0.06 -0.01 0.14 -0.04 1.90 2.05 2k46A12 ARG 37 HB3 0.08 0.23 -0.02 -0.04 1.80 2.04 2k46A12 ARG 37 HG2 0.04 0.33 -0.18 -0.04 1.67 1.81 2k46A12 ARG 37 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.60 2k46A12 ARG 37 HD2 0.04 -0.27 -0.53 -0.04 3.22 2.42 2k46A12 ARG 37 HD3 0.03 -0.01 -0.20 -0.04 3.22 3.00 2k46A12 VAL 38 H 0.04 0.20 -0.06 -0.55 8.24 7.88 2k46A12 VAL 38 HA 0.03 0.09 0.67 -0.75 4.13 4.16 2k46A12 VAL 38 HB 0.02 -0.21 0.09 -0.04 2.12 1.98 2k46A12 VAL 38 HG13 0.02 0.08 -0.22 -0.04 0.97 0.82 2k46A12 VAL 38 HG23 0.03 0.04 -0.19 -0.04 0.95 0.78 2k46A12 GLY 39 H 0.02 0.04 0.09 -0.55 8.43 8.03 2k46A12 GLY 39 HA2 0.03 0.09 0.35 -0.51 4.01 3.96 2k46A12 GLY 39 HA3 0.02 -0.09 0.40 -0.51 4.01 3.83 2k46A12 ARG 40 H 0.03 0.01 0.10 -0.55 8.46 8.05 2k46A12 ARG 40 HA 0.03 -0.10 0.42 -0.75 4.34 3.94 2k46A12 ARG 40 HB2 0.04 0.39 0.01 -0.04 1.90 2.30 2k46A12 ARG 40 HB3 0.04 -0.09 0.06 -0.04 1.80 1.77 2k46A12 ARG 40 HG2 0.03 -0.05 0.02 -0.04 1.67 1.63 2k46A12 ARG 40 HG3 0.03 -0.08 -0.24 -0.04 1.67 1.33 2k46A12 ARG 40 HD2 0.03 0.09 -0.12 -0.04 3.22 3.17 2k46A12 ARG 40 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 2k46A12 ALA 41 H 0.05 -0.20 0.23 -0.55 8.40 7.93 2k46A12 ALA 41 HA 0.07 0.25 0.74 -0.75 4.34 4.65 2k46A12 ALA 41 HB3 0.06 0.04 -0.09 -0.04 1.41 1.39 2k46A12 SER 42 H 0.06 -0.23 0.22 -0.55 8.46 7.95 2k46A12 SER 42 HA 0.08 -0.03 0.43 -0.75 4.49 4.22 2k46A12 SER 42 HB2 0.08 0.14 -0.05 -0.04 3.95 4.08 2k46A12 SER 42 HB3 0.10 -0.05 0.29 -0.04 3.93 4.23 2k46A12 ASP 43 H 0.07 0.01 -0.03 -0.55 8.40 7.91 2k46A12 ASP 43 HA 0.07 0.34 0.63 -0.75 4.63 4.91 2k46A12 ASP 43 HB2 0.03 0.01 0.16 -0.04 2.71 2.87 2k46A12 ASP 43 HB3 0.04 0.08 0.04 -0.04 2.70 2.83 2k46A12 TYR 44 H 0.19 0.36 -0.68 -0.55 8.29 7.62 2k46A12 TYR 44 HA 0.02 0.05 0.40 -0.75 4.56 4.28 2k46A12 TYR 44 HB2 0.03 -0.01 0.07 -0.04 3.06 3.10 2k46A12 TYR 44 HB3 0.05 -0.01 0.11 -0.04 2.98 3.09 2k46A12 TYR 44 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.07 2k46A12 TYR 44 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 2k46A12 GLY 45 H 0.20 0.19 -0.07 -0.55 8.43 8.21 2k46A12 GLY 45 HA2 -0.04 0.08 0.55 -0.51 4.01 4.09 2k46A12 GLY 45 HA3 0.05 0.05 0.33 -0.51 4.01 3.93 2k46A12 MET 46 H -0.04 0.54 -0.82 -0.55 8.47 7.61 2k46A12 MET 46 HA 0.00 0.02 0.27 -0.75 4.52 4.05 2k46A12 MET 46 HB2 -0.01 0.35 0.13 -0.04 2.15 2.57 2k46A12 MET 46 HB3 -0.03 -0.06 -0.02 -0.04 2.03 1.88 2k46A12 MET 46 HG2 -0.01 -0.01 0.06 -0.04 2.63 2.63 2k46A12 MET 46 HG3 0.00 -0.04 0.07 -0.04 2.56 2.55 2k46A12 MET 46 HE3 0.00 -0.01 0.01 -0.04 2.10 2.05 2k46A12 LYS 47 H -0.05 -0.06 -0.60 -0.55 8.42 7.15 2k46A12 LYS 47 HA -0.03 0.07 0.37 -0.75 4.32 3.97 2k46A12 LYS 47 HB2 -0.03 -0.12 0.13 -0.04 1.87 1.81 2k46A12 LYS 47 HB3 -0.05 -0.00 0.05 -0.04 1.79 1.75 2k46A12 LYS 47 HG2 -0.06 -0.06 -0.09 -0.04 1.46 1.21 2k46A12 LYS 47 HG3 -0.05 0.08 -0.30 -0.04 1.46 1.15 2k46A12 LYS 47 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2k46A12 LYS 47 HD3 -0.06 -0.00 -0.01 -0.04 1.68 1.57 2k46A12 LYS 47 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.84 2k46A12 LYS 47 HE3 -0.07 0.02 -0.06 -0.04 2.99 2.84 2k46A12 LEU 48 H -0.02 0.04 0.08 -0.55 8.37 7.92 2k46A12 LEU 48 HA -0.02 -0.01 0.30 -0.75 4.35 3.87 2k46A12 LEU 48 HB2 -0.05 -0.09 -0.21 -0.04 1.64 1.24 2k46A12 LEU 48 HB3 -0.04 0.26 0.17 -0.04 1.64 1.99 2k46A12 LEU 48 HG -0.04 0.01 -0.01 -0.04 1.64 1.55 2k46A12 LEU 48 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 2k46A12 LEU 48 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.76 2k46A12 PRO 49 HA -0.00 0.08 0.30 -0.51 4.44 4.31 2k46A12 PRO 49 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2k46A12 PRO 49 HB3 -0.00 0.03 0.00 -0.04 2.02 2.01 2k46A12 PRO 49 HG2 -0.01 0.00 0.03 -0.04 2.03 2.02 2k46A12 PRO 49 HG3 -0.01 0.10 -0.02 -0.04 2.03 2.07 2k46A12 PRO 49 HD2 -0.00 0.08 0.13 -0.04 3.68 3.85 2k46A12 PRO 49 HD3 -0.01 -0.13 0.13 -0.04 3.65 3.60 2k46A12 ILE 50 H 0.01 0.13 0.07 -0.55 8.25 7.91 2k46A12 ILE 50 HA 0.02 -0.01 0.35 -0.75 4.18 3.78 2k46A12 ILE 50 HB 0.05 0.03 -0.05 -0.04 1.89 1.88 2k46A12 ILE 50 HG12 0.06 0.40 0.01 -0.04 1.49 1.92 2k46A12 ILE 50 HG13 0.04 -0.04 -0.33 -0.04 1.21 0.84 2k46A12 ILE 50 HG23 0.09 -0.08 -0.39 -0.04 0.93 0.51 2k46A12 ILE 50 HD13 0.02 -0.03 0.03 -0.04 0.88 0.86 2k46A12 LEU 51 H 0.03 -0.01 0.16 -0.55 8.37 8.00 2k46A12 LEU 51 HA 0.02 0.23 0.68 -0.75 4.35 4.53 2k46A12 LEU 51 HB2 0.03 -0.10 0.20 -0.04 1.64 1.73 2k46A12 LEU 51 HB3 0.02 0.03 0.02 -0.04 1.64 1.67 2k46A12 LEU 51 HG 0.03 0.00 0.03 -0.04 1.64 1.66 2k46A12 LEU 51 HD13 0.02 0.03 -0.04 -0.04 0.93 0.89 2k46A12 LEU 51 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 2k46A12 ARG 52 H 0.05 -0.04 0.09 -0.55 8.46 8.01 2k46A12 ARG 52 HA 0.04 0.14 0.41 -0.75 4.34 4.18 2k46A12 ARG 52 HB2 0.06 -0.17 0.21 -0.04 1.90 1.96 2k46A12 ARG 52 HB3 0.08 0.06 0.22 -0.04 1.80 2.12 2k46A12 ARG 52 HG2 0.04 0.07 0.08 -0.04 1.67 1.82 2k46A12 ARG 52 HG3 0.04 0.04 0.07 -0.04 1.67 1.77 2k46A12 ARG 52 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.09 2k46A12 ARG 52 HD3 0.03 -0.03 0.08 -0.04 3.22 3.25 2k46A12 SER 53 H 0.04 0.47 -1.04 -0.55 8.46 7.38 2k46A12 SER 53 HA 0.03 0.11 0.52 -0.75 4.49 4.39 2k46A12 SER 53 HB2 0.19 0.02 -0.49 -0.04 3.95 3.63 2k46A12 SER 53 HB3 0.02 0.03 -0.37 -0.04 3.93 3.57 2k46A12 ASN 54 H -0.09 0.07 0.01 -0.55 8.53 7.97 2k46A12 ASN 54 HA -0.03 0.25 0.54 -0.75 4.76 4.76 2k46A12 ASN 54 HB2 -0.06 0.12 0.07 -0.04 2.88 2.97 2k46A12 ASN 54 HB3 -0.11 -0.17 0.09 -0.04 2.79 2.55 2k46A12 ASN 54 HD21 -0.07 -0.35 -0.08 -0.04 7.03 6.49 2k46A12 ASN 54 HD22 -0.05 0.10 0.03 -0.04 7.74 7.79 2k46A12 PRO 55 HA -0.02 0.16 0.31 -0.51 4.44 4.37 2k46A12 PRO 55 HB2 -0.02 -0.11 0.14 -0.04 2.28 2.24 2k46A12 PRO 55 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 2k46A12 PRO 55 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 2k46A12 PRO 55 HG3 -0.01 0.12 0.11 -0.04 2.03 2.20 2k46A12 PRO 55 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 2k46A12 PRO 55 HD3 -0.02 0.27 0.22 -0.04 3.65 4.08 2k46A12 GLU 56 H -0.02 0.14 -0.12 -0.55 8.60 8.05 2k46A12 GLU 56 HA 0.09 0.13 0.41 -0.75 4.29 4.16 2k46A12 GLU 56 HB2 0.00 -0.14 0.15 -0.04 2.09 2.06 2k46A12 GLU 56 HB3 0.11 0.11 0.06 -0.04 1.99 2.23 2k46A12 GLU 56 HG2 -0.02 -0.04 0.09 -0.04 2.34 2.33 2k46A12 GLU 56 HG3 -0.04 0.07 0.06 -0.04 2.34 2.39 2k46A12 ASP 57 H -0.08 0.07 -0.15 -0.55 8.40 7.69 2k46A12 ASP 57 HA -0.30 0.03 0.23 -0.75 4.63 3.83 2k46A12 ASP 57 HB2 -0.22 -0.17 0.10 -0.04 2.71 2.38 2k46A12 ASP 57 HB3 -0.28 0.01 0.04 -0.04 2.70 2.43 2k46A12 GLN 58 H -0.12 0.25 -0.95 -0.55 8.47 7.10 2k46A12 GLN 58 HA -0.03 0.03 0.24 -0.75 4.36 3.84 2k46A12 GLN 58 HB2 -0.04 0.05 -0.32 -0.04 2.15 1.80 2k46A12 GLN 58 HB3 -0.04 0.25 0.11 -0.04 2.02 2.30 2k46A12 GLN 58 HG2 -0.01 -0.08 -0.23 -0.04 2.40 2.04 2k46A12 GLN 58 HG3 0.01 0.08 -0.12 -0.04 2.39 2.32 2k46A12 GLN 58 HE21 -0.00 0.32 -0.10 -0.04 6.97 7.14 2k46A12 GLN 58 HE22 -0.00 -0.08 -0.08 -0.04 7.69 7.49 2k46A12 VAL 59 H -0.13 0.49 -0.10 -0.55 8.24 7.94 2k46A12 VAL 59 HA -0.07 -0.00 0.40 -0.75 4.13 3.71 2k46A12 VAL 59 HB -0.38 0.07 0.15 -0.04 2.12 1.92 2k46A12 VAL 59 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 2k46A12 VAL 59 HG23 -0.01 0.04 0.12 -0.04 0.95 1.06 2k46A12 LEU 60 H -0.55 0.24 -0.29 -0.55 8.37 7.23 2k46A12 LEU 60 HA -0.15 0.01 0.31 -0.75 4.35 3.76 2k46A12 LEU 60 HB2 -0.62 -0.11 -0.03 -0.04 1.64 0.83 2k46A12 LEU 60 HB3 -0.34 0.07 -0.02 -0.04 1.64 1.31 2k46A12 LEU 60 HG 0.06 0.10 0.03 -0.04 1.64 1.80 2k46A12 LEU 60 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 2k46A12 LEU 60 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 2k46A12 TYR 61 H -0.01 0.18 -1.12 -0.55 8.29 6.79 2k46A12 TYR 61 HA -0.07 0.12 0.67 -0.75 4.56 4.52 2k46A12 TYR 61 HB2 -0.06 0.09 0.02 -0.04 3.06 3.08 2k46A12 TYR 61 HB3 -0.03 -0.10 0.05 -0.04 2.98 2.87 2k46A12 TYR 61 HD2 -0.04 0.11 -0.46 -0.04 7.15 6.71 2k46A12 TYR 61 HE2 0.01 0.01 -0.10 -0.04 6.85 6.74 2k46A12 GLN 62 H 0.01 0.24 -0.29 -0.55 8.47 7.88 2k46A12 GLN 62 HA 0.03 0.08 0.77 -0.75 4.36 4.49 2k46A12 GLN 62 HB2 0.02 -0.11 -0.15 -0.04 2.15 1.87 2k46A12 GLN 62 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.92 2k46A12 GLN 62 HG2 0.00 0.02 -0.41 -0.04 2.40 1.97 2k46A12 GLN 62 HG3 0.01 0.08 -0.09 -0.04 2.39 2.35 2k46A12 GLN 62 HE21 -0.01 0.07 -0.18 -0.04 6.97 6.81 2k46A12 GLN 62 HE22 -0.01 -0.04 -0.10 -0.04 7.69 7.51 2k46A12 THR 63 H -0.01 0.10 0.14 -0.55 8.28 7.96 2k46A12 THR 63 HA 0.02 -0.01 0.28 -0.75 4.39 3.92 2k46A12 THR 63 HB 0.02 0.09 -0.78 -0.04 4.32 3.62 2k46A12 THR 63 HG23 0.01 -0.04 0.01 -0.04 1.22 1.16 2k46A12 GLU 64 H 0.04 0.12 0.17 -0.55 8.60 8.39 2k46A12 GLU 64 HA 0.04 0.31 0.98 -0.75 4.29 4.86 2k46A12 GLU 64 HB2 0.09 0.02 -0.04 -0.04 2.09 2.12 2k46A12 GLU 64 HB3 0.07 0.02 -0.04 -0.04 1.99 1.99 2k46A12 GLU 64 HG2 0.12 -0.09 -0.09 -0.04 2.34 2.24 2k46A12 GLU 64 HG3 0.12 0.02 -0.41 -0.04 2.34 2.03 2k46A12 ARG 65 H 0.03 0.26 -0.01 -0.55 8.46 8.19 2k46A12 ARG 65 HA 0.08 0.25 0.91 -0.75 4.34 4.82 2k46A12 ARG 65 HB2 0.04 -0.01 -0.07 -0.04 1.90 1.81 2k46A12 ARG 65 HB3 0.05 0.26 -0.06 -0.04 1.80 2.00 2k46A12 ARG 65 HG2 0.01 -0.15 -0.37 -0.04 1.67 1.12 2k46A12 ARG 65 HG3 -0.04 -0.01 -0.13 -0.04 1.67 1.44 2k46A12 ARG 65 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 2k46A12 ARG 65 HD3 0.01 -0.12 -0.02 -0.04 3.22 3.05 2k46A12 TYR 66 H 0.15 0.12 0.13 -0.55 8.29 8.14 2k46A12 TYR 66 HA -0.05 0.07 0.55 -0.75 4.56 4.38 2k46A12 TYR 66 HB2 0.00 -0.01 0.10 -0.04 3.06 3.11 2k46A12 TYR 66 HB3 -0.02 -0.01 0.09 -0.04 2.98 3.00 2k46A12 TYR 66 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 2k46A12 TYR 66 HE2 0.00 0.03 -0.02 -0.04 6.85 6.83 2k46A12 ASN 67 H -0.84 0.08 0.07 -0.55 8.53 7.29 2k46A12 ASN 67 HA -0.19 0.23 0.83 -0.75 4.76 4.87 2k46A12 ASN 67 HB2 -0.56 0.10 -0.17 -0.04 2.88 2.22 2k46A12 ASN 67 HB3 -1.08 -0.17 0.09 -0.04 2.79 1.59 2k46A12 ASN 67 HD21 -0.11 -0.23 -0.10 -0.04 7.03 6.55 2k46A12 ASN 67 HD22 -0.04 0.07 -0.11 -0.04 7.74 7.62 2k46A12 GLU 68 H -0.35 0.10 -0.03 -0.55 8.60 7.77 2k46A12 GLU 68 HA -0.22 0.09 0.45 -0.75 4.29 3.86 2k46A12 GLU 68 HB2 -0.03 0.27 0.01 -0.04 2.09 2.29 2k46A12 GLU 68 HB3 0.01 -0.06 0.03 -0.04 1.99 1.92 2k46A12 GLU 68 HG2 -0.02 -0.00 -0.04 -0.04 2.34 2.24 2k46A12 GLU 68 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 2k46A12 ASP 69 H 0.11 0.34 0.13 -0.55 8.40 8.43 2k46A12 ASP 69 HA -0.10 0.02 0.65 -0.75 4.63 4.45 2k46A12 ASP 69 HB2 -0.05 0.04 -0.02 -0.04 2.71 2.64 2k46A12 ASP 69 HB3 -0.10 -0.06 0.08 -0.04 2.70 2.58 2k46A12 SER 70 H -0.41 -0.01 0.21 -0.55 8.46 7.70 2k46A12 SER 70 HA -0.39 0.15 0.50 -0.75 4.49 4.00 2k46A12 SER 70 HB2 -0.14 -0.07 0.02 -0.04 3.95 3.72 2k46A12 SER 70 HB3 -0.11 0.15 0.08 -0.04 3.93 4.01 2k46A12 PHE 71 H -1.04 0.38 0.20 -0.55 8.34 7.33 2k46A12 PHE 71 HA -0.28 0.21 0.87 -0.75 4.62 4.66 2k46A12 PHE 71 HB2 -0.34 0.05 -0.03 -0.04 3.15 2.79 2k46A12 PHE 71 HB3 -0.22 0.08 -0.12 -0.04 3.06 2.76 2k46A12 PHE 71 HD2 -0.30 0.05 -0.30 -0.04 7.28 6.69 2k46A12 PHE 71 HE2 0.01 0.13 -0.32 -0.04 7.38 7.16 2k46A12 PHE 71 HZ -0.10 -0.11 -1.08 -0.04 7.32 5.99 2k46A12 GLY 72 H -0.24 0.23 0.14 -0.55 8.43 8.01 2k46A12 GLY 72 HA2 -0.65 0.13 0.64 -0.51 4.01 3.63 2k46A12 GLY 72 HA3 -0.28 0.05 0.43 -0.51 4.01 3.69 2k46A12 TYR 73 H 0.11 0.38 0.23 -0.55 8.29 8.46 2k46A12 TYR 73 HA 0.13 0.21 0.89 -0.75 4.56 5.04 2k46A12 TYR 73 HB2 0.10 -0.05 0.02 -0.04 3.06 3.09 2k46A12 TYR 73 HB3 0.10 0.04 -0.07 -0.04 2.98 3.02 2k46A12 TYR 73 HD2 0.44 0.02 -0.04 -0.04 7.15 7.53 2k46A12 TYR 73 HE2 0.27 -0.03 -0.05 -0.04 6.85 7.00 2k46A12 ASP 74 H 0.21 0.23 0.09 -0.55 8.40 8.38 2k46A12 ASP 74 HA -0.06 0.25 0.98 -0.75 4.63 5.04 2k46A12 ASP 74 HB2 0.07 0.02 0.15 -0.04 2.71 2.91 2k46A12 ASP 74 HB3 0.00 0.04 -0.04 -0.04 2.70 2.67 2k46A12 ILE 75 H -0.24 0.56 0.14 -0.55 8.25 8.15 2k46A12 ILE 75 HA -0.67 0.26 0.87 -0.75 4.18 3.88 2k46A12 ILE 75 HB -0.30 -0.11 0.08 -0.04 1.89 1.51 2k46A12 ILE 75 HG12 -1.10 0.01 -0.15 -0.04 1.49 0.21 2k46A12 ILE 75 HG13 -2.29 0.02 -0.32 -0.04 1.21 -1.42 2k46A12 ILE 75 HG23 -0.36 0.04 -0.19 -0.04 0.93 0.38 2k46A12 ILE 75 HD13 -0.40 0.02 -0.20 -0.04 0.88 0.26 2k46A12 PRO 76 HA 0.10 0.09 0.68 -0.51 4.44 4.80 2k46A12 PRO 76 HB2 0.09 0.06 0.01 -0.04 2.28 2.40 2k46A12 PRO 76 HB3 0.06 0.02 0.09 -0.04 2.02 2.14 2k46A12 PRO 76 HG2 0.11 0.03 0.15 -0.04 2.03 2.28 2k46A12 PRO 76 HG3 0.11 0.04 0.10 -0.04 2.03 2.23 2k46A12 PRO 76 HD2 0.02 0.07 0.27 -0.04 3.68 4.00 2k46A12 PRO 76 HD3 0.02 0.25 0.18 -0.04 3.65 4.07 2k46A12 ILE 77 H 0.31 0.28 0.22 -0.55 8.25 8.52 2k46A12 ILE 77 HA 0.05 0.17 0.94 -0.75 4.18 4.59 2k46A12 ILE 77 HB -0.67 0.04 -0.02 -0.04 1.89 1.20 2k46A12 ILE 77 HG12 0.07 0.06 -0.22 -0.04 1.49 1.36 2k46A12 ILE 77 HG13 0.02 0.02 -0.33 -0.04 1.21 0.88 2k46A12 ILE 77 HG23 -0.38 -0.02 -0.04 -0.04 0.93 0.45 2k46A12 ILE 77 HD13 -0.33 -0.01 -0.12 -0.04 0.88 0.38 2k46A12 LYS 78 H 0.02 0.00 0.20 -0.55 8.42 8.08 2k46A12 LYS 78 HA 0.04 0.21 0.75 -0.75 4.32 4.56 2k46A12 LYS 78 HB2 0.05 -0.00 -0.02 -0.04 1.87 1.86 2k46A12 LYS 78 HB3 0.04 -0.01 0.12 -0.04 1.79 1.90 2k46A12 LYS 78 HG2 0.08 -0.06 -0.63 -0.04 1.46 0.81 2k46A12 LYS 78 HG3 0.06 -0.01 -0.10 -0.04 1.46 1.37 2k46A12 LYS 78 HD2 0.07 -0.06 0.04 -0.04 1.69 1.70 2k46A12 LYS 78 HD3 0.12 0.27 0.09 -0.04 1.68 2.11 2k46A12 LYS 78 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 2k46A12 LYS 78 HE3 0.08 0.01 -0.07 -0.04 2.99 2.97 2k46A12 GLU 79 H 0.00 -0.09 0.18 -0.55 8.60 8.15 2k46A12 GLU 79 HA 0.02 0.23 0.94 -0.75 4.29 4.71 2k46A12 GLU 79 HB2 0.14 -0.02 0.04 -0.04 2.09 2.21 2k46A12 GLU 79 HB3 0.08 0.05 0.15 -0.04 1.99 2.23 2k46A12 GLU 79 HG2 0.04 -0.09 -0.27 -0.04 2.34 1.99 2k46A12 GLU 79 HG3 0.04 0.06 -0.01 -0.04 2.34 2.38 2k46A12 GLU 80 H 0.05 0.16 0.17 -0.55 8.60 8.44 2k46A12 GLU 80 HA -0.07 0.21 0.90 -0.75 4.29 4.57 2k46A12 GLU 80 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 2k46A12 GLU 80 HB3 -0.01 0.28 0.23 -0.04 1.99 2.44 2k46A12 GLU 80 HG2 -0.07 -0.26 -0.29 -0.04 2.34 1.68 2k46A12 GLU 80 HG3 -0.14 0.20 -0.39 -0.04 2.34 1.96 2k46A12 GLY 81 H 0.05 0.61 0.41 -0.55 8.43 8.96 2k46A12 GLY 81 HA2 0.06 0.04 0.41 -0.51 4.01 4.01 2k46A12 GLY 81 HA3 0.10 0.18 0.90 -0.51 4.01 4.68 2k46A12 GLU 82 H 0.05 0.32 0.22 -0.55 8.60 8.64 2k46A12 GLU 82 HA 0.10 0.31 1.11 -0.75 4.29 5.05 2k46A12 GLU 82 HB2 0.01 0.34 0.11 -0.04 2.09 2.51 2k46A12 GLU 82 HB3 0.02 -0.08 -0.01 -0.04 1.99 1.88 2k46A12 GLU 82 HG2 0.01 -0.02 0.08 -0.04 2.34 2.36 2k46A12 GLU 82 HG3 0.02 0.06 0.03 -0.04 2.34 2.40 2k46A12 TYR 83 H 0.24 0.30 0.11 -0.55 8.29 8.39 2k46A12 TYR 83 HA -0.05 0.08 0.85 -0.75 4.56 4.70 2k46A12 TYR 83 HB2 -0.06 -0.03 0.04 -0.04 3.06 2.97 2k46A12 TYR 83 HB3 -0.05 0.06 -0.12 -0.04 2.98 2.83 2k46A12 TYR 83 HD2 -0.06 -0.04 -0.43 -0.04 7.15 6.58 2k46A12 TYR 83 HE2 -0.07 -0.03 -0.46 -0.04 6.85 6.25 2k46A12 VAL 84 H -0.06 0.53 0.24 -0.55 8.24 8.39 2k46A12 VAL 84 HA -0.02 0.20 0.89 -0.75 4.13 4.44 2k46A12 VAL 84 HB -0.12 0.07 -0.00 -0.04 2.12 2.02 2k46A12 VAL 84 HG13 -0.08 0.01 -0.24 -0.04 0.97 0.61 2k46A12 VAL 84 HG23 -0.04 -0.02 -0.62 -0.04 0.95 0.23 2k46A12 LEU 85 H -0.03 0.47 0.10 -0.55 8.37 8.37 2k46A12 LEU 85 HA -0.07 0.11 0.79 -0.75 4.35 4.42 2k46A12 LEU 85 HB2 -0.00 0.12 0.15 -0.04 1.64 1.87 2k46A12 LEU 85 HB3 -0.01 0.00 0.06 -0.04 1.64 1.65 2k46A12 LEU 85 HG 0.02 -0.00 -0.11 -0.04 1.64 1.51 2k46A12 LEU 85 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 2k46A12 LEU 85 HD23 0.04 0.01 -0.15 -0.04 0.89 0.74 2k46A12 VAL 86 H -0.25 0.59 0.37 -0.55 8.24 8.40 2k46A12 VAL 86 HA -0.11 0.17 0.94 -0.75 4.13 4.37 2k46A12 VAL 86 HB -0.64 0.11 0.23 -0.04 2.12 1.78 2k46A12 VAL 86 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.82 2k46A12 VAL 86 HG23 -0.27 -0.02 -0.12 -0.04 0.95 0.50 2k46A12 LEU 87 H -0.11 0.46 0.23 -0.55 8.37 8.40 2k46A12 LEU 87 HA -0.12 0.31 0.82 -0.75 4.35 4.60 2k46A12 LEU 87 HB2 -0.48 -0.00 -0.18 -0.04 1.64 0.94 2k46A12 LEU 87 HB3 -0.17 -0.09 -0.09 -0.04 1.64 1.25 2k46A12 LEU 87 HG -0.12 0.17 0.20 -0.04 1.64 1.85 2k46A12 LEU 87 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.72 2k46A12 LEU 87 HD23 -0.05 -0.04 -0.39 -0.04 0.89 0.37 2k46A12 LYS 88 H -0.30 0.30 -0.02 -0.55 8.42 7.85 2k46A12 LYS 88 HA -0.32 0.31 1.13 -0.75 4.32 4.69 2k46A12 LYS 88 HB2 -1.00 -0.03 0.04 -0.04 1.87 0.84 2k46A12 LYS 88 HB3 -0.54 0.02 0.05 -0.04 1.79 1.28 2k46A12 LYS 88 HG2 -0.93 -0.05 -0.04 -0.04 1.46 0.41 2k46A12 LYS 88 HG3 -0.31 0.20 0.09 -0.04 1.46 1.40 2k46A12 LYS 88 HD2 -0.33 -0.01 -0.03 -0.04 1.69 1.28 2k46A12 LYS 88 HD3 -0.97 -0.08 -0.11 -0.04 1.68 0.49 2k46A12 LYS 88 HE2 0.01 -0.03 -0.15 -0.04 2.99 2.79 2k46A12 LYS 88 HE3 -0.06 -0.00 -0.43 -0.04 2.99 2.46 2k46A12 PHE 89 H -0.09 0.31 0.10 -0.55 8.34 8.10 2k46A12 PHE 89 HA -0.07 0.41 0.94 -0.75 4.62 5.14 2k46A12 PHE 89 HB2 -0.08 -0.09 0.02 -0.04 3.15 2.96 2k46A12 PHE 89 HB3 0.06 0.02 -0.03 -0.04 3.06 3.07 2k46A12 PHE 89 HD2 -0.12 0.16 -0.01 -0.04 7.28 7.26 2k46A12 PHE 89 HE2 -0.23 -0.00 -0.08 -0.04 7.38 7.02 2k46A12 PHE 89 HZ -0.64 -0.04 -0.06 -0.04 7.32 6.55 2k46A12 ALA 90 H 0.20 0.41 0.24 -0.55 8.40 8.70 2k46A12 ALA 90 HA 0.11 0.13 0.74 -0.75 4.34 4.57 2k46A12 ALA 90 HB3 0.04 0.05 -0.07 -0.04 1.41 1.39 2k46A12 GLU 91 H 0.04 0.18 0.08 -0.55 8.60 8.34 2k46A12 GLU 91 HA -0.01 -0.00 0.38 -0.75 4.29 3.91 2k46A12 GLU 91 HB2 0.03 0.12 -0.08 -0.04 2.09 2.12 2k46A12 GLU 91 HB3 0.09 0.17 0.46 -0.04 1.99 2.67 2k46A12 GLU 91 HG2 0.05 0.03 0.00 -0.04 2.34 2.38 2k46A12 GLU 91 HG3 0.03 -0.14 -0.19 -0.04 2.34 2.00 2k46A12 VAL 92 H -0.04 0.19 -0.01 -0.55 8.24 7.83 2k46A12 VAL 92 HA 0.11 0.10 0.71 -0.75 4.13 4.29 2k46A12 VAL 92 HB 0.19 0.09 0.00 -0.04 2.12 2.36 2k46A12 VAL 92 HG13 0.15 0.04 -0.27 -0.04 0.97 0.84 2k46A12 VAL 92 HG23 0.01 -0.03 0.03 -0.04 0.95 0.92 2k46A12 TYR 93 H 0.14 0.16 0.03 -0.55 8.29 8.08 2k46A12 TYR 93 HA -0.19 0.07 0.38 -0.75 4.56 4.06 2k46A12 TYR 93 HB2 -0.52 -0.04 0.17 -0.04 3.06 2.62 2k46A12 TYR 93 HB3 -1.35 0.02 -0.02 -0.04 2.98 1.59 2k46A12 TYR 93 HD2 -0.14 0.00 0.01 -0.04 7.15 6.98 2k46A12 TYR 93 HE2 0.04 0.05 -0.01 -0.04 6.85 6.89 2k46A12 PHE 94 H -0.20 0.04 -0.02 -0.55 8.34 7.61 2k46A12 PHE 94 HA 0.02 0.21 0.84 -0.75 4.62 4.94 2k46A12 PHE 94 HB2 -0.09 -0.04 -0.05 -0.04 3.15 2.93 2k46A12 PHE 94 HB3 -0.07 0.04 -0.03 -0.04 3.06 2.96 2k46A12 PHE 94 HD2 -0.01 0.03 -0.08 -0.04 7.28 7.19 2k46A12 PHE 94 HE2 0.08 -0.00 -0.06 -0.04 7.38 7.35 2k46A12 PHE 94 HZ 0.04 0.02 -0.05 -0.04 7.32 7.29 2k46A12 ALA 95 H 0.05 0.16 0.07 -0.55 8.40 8.13 2k46A12 ALA 95 HA -0.47 0.17 0.62 -0.75 4.34 3.90 2k46A12 ALA 95 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 2k46A12 GLN 96 H -0.73 0.48 0.11 -0.55 8.47 7.79 2k46A12 GLN 96 HA -0.46 0.13 0.52 -0.75 4.36 3.79 2k46A12 GLN 96 HB2 -0.18 -0.05 -0.32 -0.04 2.15 1.56 2k46A12 GLN 96 HB3 -0.17 -0.07 -0.23 -0.04 2.02 1.51 2k46A12 GLN 96 HG2 -0.14 -0.03 0.04 -0.04 2.40 2.22 2k46A12 GLN 96 HG3 -0.18 0.28 -0.18 -0.04 2.39 2.27 2k46A12 GLN 96 HE21 -0.11 -0.02 -0.10 -0.04 6.97 6.70 2k46A12 GLN 96 HE22 -0.13 0.02 -0.07 -0.04 7.69 7.47 2k46A12 SER 97 H -0.10 0.15 0.03 -0.55 8.46 8.00 2k46A12 SER 97 HA 0.11 0.13 0.80 -0.75 4.49 4.78 2k46A12 SER 97 HB2 0.06 0.08 0.04 -0.04 3.95 4.09 2k46A12 SER 97 HB3 0.19 0.10 0.01 -0.04 3.93 4.18 2k46A12 GLN 98 H -0.02 0.14 0.06 -0.55 8.47 8.11 2k46A12 GLN 98 HA -0.04 0.15 0.45 -0.75 4.36 4.16 2k46A12 GLN 98 HB2 -0.03 -0.02 0.19 -0.04 2.15 2.25 2k46A12 GLN 98 HB3 -0.03 0.06 0.16 -0.04 2.02 2.17 2k46A12 GLN 98 HG2 -0.00 -0.07 0.02 -0.04 2.40 2.31 2k46A12 GLN 98 HG3 -0.01 0.04 0.05 -0.04 2.39 2.42 2k46A12 GLN 98 HE21 -0.01 -0.08 -0.20 -0.04 6.97 6.64 2k46A12 GLN 98 HE22 -0.01 0.05 -0.04 -0.04 7.69 7.65 2k46A12 GLN 99 H -0.09 0.50 -0.21 -0.55 8.47 8.12 2k46A12 GLN 99 HA -0.14 0.19 0.65 -0.75 4.36 4.31 2k46A12 GLN 99 HB2 -0.16 0.03 -0.30 -0.04 2.15 1.68 2k46A12 GLN 99 HB3 -0.16 -0.05 -0.21 -0.04 2.02 1.56 2k46A12 GLN 99 HG2 -0.45 -0.02 -0.28 -0.04 2.40 1.61 2k46A12 GLN 99 HG3 -0.32 0.05 -0.01 -0.04 2.39 2.07 2k46A12 GLN 99 HE21 -0.33 -0.01 -0.14 -0.04 6.97 6.45 2k46A12 GLN 99 HE22 -0.17 -0.02 -0.16 -0.04 7.69 7.30 2k46A12 LYS 100 H -0.12 0.20 -0.02 -0.55 8.42 7.92 2k46A12 LYS 100 HA -0.30 0.17 0.82 -0.75 4.32 4.26 2k46A12 LYS 100 HB2 -0.12 0.02 0.13 -0.04 1.87 1.85 2k46A12 LYS 100 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 2k46A12 LYS 100 HG2 -0.02 0.02 0.10 -0.04 1.46 1.52 2k46A12 LYS 100 HG3 -0.01 -0.01 0.31 -0.04 1.46 1.71 2k46A12 LYS 100 HD2 0.13 0.04 0.17 -0.04 1.69 1.99 2k46A12 LYS 100 HD3 0.19 0.01 0.16 -0.04 1.68 1.99 2k46A12 LYS 100 HE2 0.13 -0.07 0.10 -0.04 2.99 3.11 2k46A12 LYS 100 HE3 0.19 -0.03 0.08 -0.04 2.99 3.18 2k46A12 VAL 101 H -0.28 0.38 -0.21 -0.55 8.24 7.57 2k46A12 VAL 101 HA -0.17 0.19 0.51 -0.75 4.13 3.91 2k46A12 VAL 101 HB -0.07 0.03 -0.11 -0.04 2.12 1.93 2k46A12 VAL 101 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.74 2k46A12 VAL 101 HG23 -0.09 0.00 -0.09 -0.04 0.95 0.73 2k46A12 PHE 102 H -0.04 0.32 0.04 -0.55 8.34 8.11 2k46A12 PHE 102 HA 0.00 0.22 0.69 -0.75 4.62 4.78 2k46A12 PHE 102 HB2 -0.10 0.01 0.11 -0.04 3.15 3.12 2k46A12 PHE 102 HB3 -0.03 0.06 0.13 -0.04 3.06 3.18 2k46A12 PHE 102 HD2 -0.04 0.13 0.04 -0.04 7.28 7.38 2k46A12 PHE 102 HE2 0.06 -0.19 -0.09 -0.04 7.38 7.12 2k46A12 PHE 102 HZ 0.11 -0.05 -0.20 -0.04 7.32 7.14 2k46A12 ASP 103 H 0.21 0.45 0.26 -0.55 8.40 8.78 2k46A12 ASP 103 HA 0.08 0.13 1.15 -0.75 4.63 5.23 2k46A12 ASP 103 HB2 0.06 -0.13 0.14 -0.04 2.71 2.73 2k46A12 ASP 103 HB3 0.05 0.01 0.03 -0.04 2.70 2.75 2k46A12 VAL 104 H 0.08 0.29 0.16 -0.55 8.24 8.22 2k46A12 VAL 104 HA 0.19 0.23 1.01 -0.75 4.13 4.81 2k46A12 VAL 104 HB 0.08 0.14 0.14 -0.04 2.12 2.44 2k46A12 VAL 104 HG13 0.11 -0.04 -0.19 -0.04 0.97 0.82 2k46A12 VAL 104 HG23 0.10 0.01 -0.11 -0.04 0.95 0.90 2k46A12 ARG 105 H 0.17 0.63 0.27 -0.55 8.46 8.97 2k46A12 ARG 105 HA 0.09 0.27 0.69 -0.75 4.34 4.63 2k46A12 ARG 105 HB2 0.05 -0.09 -0.05 -0.04 1.90 1.76 2k46A12 ARG 105 HB3 0.03 -0.05 -0.36 -0.04 1.80 1.38 2k46A12 ARG 105 HG2 0.05 -0.08 -0.39 -0.04 1.67 1.22 2k46A12 ARG 105 HG3 0.06 0.38 -0.03 -0.04 1.67 2.04 2k46A12 ARG 105 HD2 -0.01 -0.02 -0.14 -0.04 3.22 3.01 2k46A12 ARG 105 HD3 -0.00 0.05 -0.19 -0.04 3.22 3.04 2k46A12 VAL 106 H 0.11 0.54 0.22 -0.55 8.24 8.56 2k46A12 VAL 106 HA 0.08 0.16 0.89 -0.75 4.13 4.51 2k46A12 VAL 106 HB 0.11 0.08 0.18 -0.04 2.12 2.44 2k46A12 VAL 106 HG13 0.06 0.01 -0.14 -0.04 0.97 0.85 2k46A12 VAL 106 HG23 0.07 0.00 -0.19 -0.04 0.95 0.79 2k46A12 ASN 107 H 0.05 0.42 0.18 -0.55 8.53 8.63 2k46A12 ASN 107 HA 0.01 -0.05 0.47 -0.75 4.76 4.44 2k46A12 ASN 107 HB2 0.13 -0.02 -0.27 -0.04 2.88 2.68 2k46A12 ASN 107 HB3 0.16 0.13 0.27 -0.04 2.79 3.31 2k46A12 ASN 107 HD21 -0.02 -0.00 0.19 -0.04 7.03 7.15 2k46A12 ASN 107 HD22 -0.04 0.23 0.16 -0.04 7.74 8.06 2k46A12 GLY 108 H -0.00 0.09 -0.44 -0.55 8.43 7.53 2k46A12 GLY 108 HA2 -0.07 -0.02 0.18 -0.51 4.01 3.59 2k46A12 GLY 108 HA3 -0.17 0.23 0.68 -0.51 4.01 4.23 2k46A12 HIS 109 H 0.06 0.10 -0.35 -0.55 8.41 7.68 2k46A12 HIS 109 HA 0.01 0.22 0.88 -0.75 4.63 4.99 2k46A12 HIS 109 HB2 0.02 0.15 0.22 -0.04 3.26 3.61 2k46A12 HIS 109 HB3 0.02 0.03 -0.06 -0.04 3.20 3.14 2k46A12 HIS 109 HD2 0.01 0.06 -0.04 -0.04 6.97 6.96 2k46A12 HIS 109 HE1 0.00 0.00 -0.13 -0.04 7.75 7.58 2k46A12 THR 110 H 0.07 0.23 0.08 -0.55 8.28 8.12 2k46A12 THR 110 HA 0.07 0.18 0.61 -0.75 4.39 4.49 2k46A12 THR 110 HB 0.05 -0.02 -0.09 -0.04 4.32 4.22 2k46A12 THR 110 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.09 2k46A12 VAL 111 H 0.07 0.37 0.42 -0.55 8.24 8.55 2k46A12 VAL 111 HA 0.04 0.21 0.91 -0.75 4.13 4.54 2k46A12 VAL 111 HB 0.05 -0.01 -0.02 -0.04 2.12 2.10 2k46A12 VAL 111 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 2k46A12 VAL 111 HG23 0.06 0.03 -0.06 -0.04 0.95 0.94 2k46A12 VAL 112 H 0.06 0.24 0.13 -0.55 8.24 8.13 2k46A12 VAL 112 HA 0.05 0.23 0.79 -0.75 4.13 4.45 2k46A12 VAL 112 HB 0.06 -0.07 0.15 -0.04 2.12 2.22 2k46A12 VAL 112 HG13 0.07 0.02 -0.09 -0.04 0.97 0.92 2k46A12 VAL 112 HG23 0.06 0.05 -0.24 -0.04 0.95 0.77 2k46A12 LYS 113 H 0.04 0.30 -0.13 -0.55 8.42 8.07 2k46A12 LYS 113 HA 0.05 0.10 1.18 -0.75 4.32 4.90 2k46A12 LYS 113 HB2 0.03 0.06 0.06 -0.04 1.87 1.98 2k46A12 LYS 113 HB3 0.04 -0.07 -0.01 -0.04 1.79 1.71 2k46A12 LYS 113 HG2 0.03 0.03 -0.04 -0.04 1.46 1.43 2k46A12 LYS 113 HG3 0.02 0.03 0.16 -0.04 1.46 1.64 2k46A12 LYS 113 HD2 0.02 0.03 0.02 -0.04 1.69 1.71 2k46A12 LYS 113 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 2k46A12 LYS 113 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2k46A12 LYS 113 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2k46A12 ASP 114 H 0.04 0.18 0.12 -0.55 8.40 8.19 2k46A12 ASP 114 HA -0.00 0.04 0.19 -0.75 4.63 4.10 2k46A12 ASP 114 HB2 0.00 -0.06 0.18 -0.04 2.71 2.79 2k46A12 ASP 114 HB3 0.01 0.29 0.48 -0.04 2.70 3.44 2k46A12 LEU 115 H 0.05 0.43 0.16 -0.55 8.37 8.46 2k46A12 LEU 115 HA 0.05 0.09 0.33 -0.75 4.35 4.06 2k46A12 LEU 115 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 2k46A12 LEU 115 HB3 0.03 -0.01 0.17 -0.04 1.64 1.79 2k46A12 LEU 115 HG 0.01 0.02 -0.06 -0.04 1.64 1.57 2k46A12 LEU 115 HD13 -0.60 0.01 -0.07 -0.04 0.93 0.22 2k46A12 LEU 115 HD23 0.10 0.00 -0.15 -0.04 0.89 0.80 2k46A12 ASP 116 H 0.03 0.38 0.37 -0.55 8.40 8.63 2k46A12 ASP 116 HA 0.03 0.42 1.06 -0.75 4.63 5.38 2k46A12 ASP 116 HB2 0.06 -0.20 0.24 -0.04 2.71 2.77 2k46A12 ASP 116 HB3 -0.00 0.11 0.05 -0.04 2.70 2.81 2k46A12 ILE 117 H 0.10 0.38 -0.02 -0.55 8.25 8.16 2k46A12 ILE 117 HA -0.06 0.03 0.23 -0.75 4.18 3.62 2k46A12 ILE 117 HB 0.12 0.05 0.02 -0.04 1.89 2.04 2k46A12 ILE 117 HG12 0.11 -0.04 -0.06 -0.04 1.49 1.46 2k46A12 ILE 117 HG13 0.09 0.00 0.03 -0.04 1.21 1.29 2k46A12 ILE 117 HG23 0.12 0.01 -0.18 -0.04 0.93 0.84 2k46A12 ILE 117 HD13 0.07 0.02 -0.03 -0.04 0.88 0.90 2k46A12 PHE 118 H 0.18 0.07 -0.36 -0.55 8.34 7.68 2k46A12 PHE 118 HA -0.01 0.14 0.44 -0.75 4.62 4.44 2k46A12 PHE 118 HB2 0.02 -0.01 0.17 -0.04 3.15 3.29 2k46A12 PHE 118 HB3 0.00 0.07 0.11 -0.04 3.06 3.20 2k46A12 PHE 118 HD2 0.01 -0.05 -0.22 -0.04 7.28 6.98 2k46A12 PHE 118 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.25 2k46A12 PHE 118 HZ 0.06 -0.02 -0.13 -0.04 7.32 7.19 2k46A12 ASP 119 H 0.14 0.16 -0.07 -0.55 8.40 8.08 2k46A12 ASP 119 HA 0.03 0.06 0.39 -0.75 4.63 4.35 2k46A12 ASP 119 HB2 0.10 -0.15 0.12 -0.04 2.71 2.73 2k46A12 ASP 119 HB3 0.02 0.10 0.09 -0.04 2.70 2.86 2k46A12 ARG 120 H -0.12 0.25 -0.38 -0.55 8.46 7.65 2k46A12 ARG 120 HA -0.12 0.06 0.42 -0.75 4.34 3.94 2k46A12 ARG 120 HB2 -0.72 0.05 0.09 -0.04 1.90 1.29 2k46A12 ARG 120 HB3 -0.61 -0.01 -0.01 -0.04 1.80 1.13 2k46A12 ARG 120 HG2 -0.14 0.21 -0.11 -0.04 1.67 1.59 2k46A12 ARG 120 HG3 -0.27 -0.08 -0.15 -0.04 1.67 1.13 2k46A12 ARG 120 HD2 0.04 0.03 -0.04 -0.04 3.22 3.21 2k46A12 ARG 120 HD3 -0.03 0.02 -0.10 -0.04 3.22 3.07 2k46A12 VAL 121 H -0.23 0.34 -0.03 -0.55 8.24 7.76 2k46A12 VAL 121 HA -0.09 0.14 0.73 -0.75 4.13 4.15 2k46A12 VAL 121 HB -0.05 -0.05 -0.14 -0.04 2.12 1.83 2k46A12 VAL 121 HG13 -0.04 -0.04 -0.23 -0.04 0.97 0.62 2k46A12 VAL 121 HG23 -0.11 0.11 -0.17 -0.04 0.95 0.74 2k46A12 GLY 122 H -0.28 0.18 -0.04 -0.55 8.43 7.74 2k46A12 GLY 122 HA2 -0.60 0.11 0.33 -0.51 4.01 3.34 2k46A12 GLY 122 HA3 -0.24 0.12 0.90 -0.51 4.01 4.28 2k46A12 HIS 123 H -0.07 0.27 -0.10 -0.55 8.41 7.95 2k46A12 HIS 123 HA -0.10 0.13 0.93 -0.75 4.63 4.84 2k46A12 HIS 123 HB2 -0.06 -0.00 -0.04 -0.04 3.26 3.11 2k46A12 HIS 123 HB3 -0.05 0.00 0.11 -0.04 3.20 3.22 2k46A12 HIS 123 HD2 0.12 0.01 -0.01 -0.04 6.97 7.05 2k46A12 HIS 123 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 2k46A12 SER 124 H -0.21 0.14 0.00 -0.55 8.46 7.85 2k46A12 SER 124 HA -0.10 -0.02 0.26 -0.75 4.49 3.88 2k46A12 SER 124 HB2 -0.32 -0.01 -0.06 -0.04 3.95 3.51 2k46A12 SER 124 HB3 -0.10 0.13 0.00 -0.04 3.93 3.92 2k46A12 THR 125 H -0.02 0.05 0.18 -0.55 8.28 7.93 2k46A12 THR 125 HA 0.02 -0.25 0.43 -0.75 4.39 3.83 2k46A12 THR 125 HB 0.02 -0.18 0.23 -0.04 4.32 4.35 2k46A12 THR 125 HG23 0.02 0.08 -0.03 -0.04 1.22 1.25 2k46A12 ALA 126 H 0.04 0.05 0.20 -0.55 8.40 8.15 2k46A12 ALA 126 HA 0.05 0.25 0.91 -0.75 4.34 4.80 2k46A12 ALA 126 HB3 0.07 -0.02 -0.05 -0.04 1.41 1.37 2k46A12 HIS 127 H 0.10 0.43 0.28 -0.55 8.41 8.67 2k46A12 HIS 127 HA 0.01 0.16 0.91 -0.75 4.63 4.96 2k46A12 HIS 127 HB2 0.04 0.02 0.00 -0.04 3.26 3.29 2k46A12 HIS 127 HB3 0.10 0.16 0.17 -0.04 3.20 3.59 2k46A12 HIS 127 HD2 0.07 -0.05 -0.09 -0.04 6.97 6.86 2k46A12 HIS 127 HE1 0.03 0.08 -0.05 -0.04 7.75 7.78 2k46A12 ASP 128 H 0.27 0.22 0.14 -0.55 8.40 8.48 2k46A12 ASP 128 HA -0.21 0.27 1.01 -0.75 4.63 4.94 2k46A12 ASP 128 HB2 -0.06 -0.00 -0.07 -0.04 2.71 2.54 2k46A12 ASP 128 HB3 -0.04 0.04 -0.28 -0.04 2.70 2.38 2k46A12 GLU 129 H -0.19 0.56 0.24 -0.55 8.60 8.67 2k46A12 GLU 129 HA -0.05 0.17 0.99 -0.75 4.29 4.65 2k46A12 GLU 129 HB2 -0.05 -0.00 0.11 -0.04 2.09 2.11 2k46A12 GLU 129 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 2k46A12 GLU 129 HG2 0.02 0.05 -0.03 -0.04 2.34 2.34 2k46A12 GLU 129 HG3 -0.38 -0.03 -0.35 -0.04 2.34 1.54 2k46A12 ILE 130 H -0.02 0.21 0.11 -0.55 8.25 8.00 2k46A12 ILE 130 HA -0.05 0.27 0.95 -0.75 4.18 4.59 2k46A12 ILE 130 HB -0.02 0.01 0.09 -0.04 1.89 1.93 2k46A12 ILE 130 HG12 -0.04 0.02 -0.14 -0.04 1.49 1.29 2k46A12 ILE 130 HG13 -0.02 -0.06 -0.21 -0.04 1.21 0.88 2k46A12 ILE 130 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 2k46A12 ILE 130 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.79 2k46A12 ILE 131 H -0.04 0.41 0.10 -0.55 8.25 8.18 2k46A12 ILE 131 HA -0.00 0.25 0.96 -0.75 4.18 4.63 2k46A12 ILE 131 HB 0.00 -0.09 0.21 -0.04 1.89 1.97 2k46A12 ILE 131 HG12 -0.00 0.08 -0.34 -0.04 1.49 1.18 2k46A12 ILE 131 HG13 0.02 -0.06 -0.13 -0.04 1.21 1.00 2k46A12 ILE 131 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 2k46A12 ILE 131 HD13 0.01 0.05 -0.29 -0.04 0.88 0.62 2k46A12 PRO 132 HA -0.01 -0.01 0.46 -0.51 4.44 4.38 2k46A12 PRO 132 HB2 -0.01 0.03 0.02 -0.04 2.28 2.29 2k46A12 PRO 132 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 2k46A12 PRO 132 HG2 -0.01 0.06 0.02 -0.04 2.03 2.07 2k46A12 PRO 132 HG3 -0.02 -0.01 -0.03 -0.04 2.03 1.93 2k46A12 PRO 132 HD2 -0.01 0.11 0.17 -0.04 3.68 3.92 2k46A12 PRO 132 HD3 -0.01 0.20 -0.28 -0.04 3.65 3.51 2k46A12 ILE 133 H 0.02 0.24 0.20 -0.55 8.25 8.16 2k46A12 ILE 133 HA -0.01 0.22 1.02 -0.75 4.18 4.65 2k46A12 ILE 133 HB 0.04 -0.07 0.16 -0.04 1.89 1.98 2k46A12 ILE 133 HG12 -0.00 -0.04 -0.13 -0.04 1.49 1.28 2k46A12 ILE 133 HG13 0.01 0.14 -0.35 -0.04 1.21 0.97 2k46A12 ILE 133 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.77 2k46A12 ILE 133 HD13 0.03 -0.05 -0.10 -0.04 0.88 0.73 2k46A12 SER 134 H -0.02 0.50 0.28 -0.55 8.46 8.68 2k46A12 SER 134 HA 0.01 0.17 1.07 -0.75 4.49 4.99 2k46A12 SER 134 HB2 -0.01 -0.00 0.00 -0.04 3.95 3.90 2k46A12 SER 134 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.85 2k46A12 ILE 135 H -0.02 0.61 0.32 -0.55 8.25 8.60 2k46A12 ILE 135 HA -0.09 0.46 1.22 -0.75 4.18 5.02 2k46A12 ILE 135 HB -0.32 -0.09 0.24 -0.04 1.89 1.68 2k46A12 ILE 135 HG12 -0.23 0.02 -0.07 -0.04 1.49 1.16 2k46A12 ILE 135 HG13 -0.22 -0.14 -0.17 -0.04 1.21 0.64 2k46A12 ILE 135 HG23 -0.29 -0.02 -0.16 -0.04 0.93 0.43 2k46A12 ILE 135 HD13 -0.98 0.01 -0.08 -0.04 0.88 -0.21 2k46A12 LYS 136 H -0.04 0.50 0.30 -0.55 8.42 8.63 2k46A12 LYS 136 HA -0.02 0.09 0.81 -0.75 4.32 4.45 2k46A12 LYS 136 HB2 -0.01 0.04 -0.04 -0.04 1.87 1.81 2k46A12 LYS 136 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.76 2k46A12 LYS 136 HG2 -0.00 -0.00 0.06 -0.04 1.46 1.47 2k46A12 LYS 136 HG3 -0.01 0.06 -0.54 -0.04 1.46 0.93 2k46A12 LYS 136 HD2 -0.00 0.01 -0.14 -0.04 1.69 1.51 2k46A12 LYS 136 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2k46A12 LYS 136 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2k46A12 LYS 136 HE3 0.00 0.02 -0.04 -0.04 2.99 2.92 2k46A12 LYS 137 H -0.01 0.21 0.14 -0.55 8.42 8.21 2k46A12 LYS 137 HA 0.00 0.06 0.34 -0.75 4.32 3.97 2k46A12 LYS 137 HB2 0.00 0.22 -0.03 -0.04 1.87 2.02 2k46A12 LYS 137 HB3 0.01 0.03 0.17 -0.04 1.79 1.96 2k46A12 LYS 137 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 2k46A12 LYS 137 HG3 0.00 -0.08 -0.21 -0.04 1.46 1.13 2k46A12 LYS 137 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2k46A12 LYS 137 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 2k46A12 LYS 137 HE2 0.00 -0.02 -0.13 -0.04 2.99 2.81 2k46A12 LYS 137 HE3 0.00 0.02 -0.06 -0.04 2.99 2.92 2k46A12 GLY 138 H -0.02 -0.10 -0.81 -0.55 8.43 6.96 2k46A12 GLY 138 HA2 0.01 0.04 0.14 -0.51 4.01 3.69 2k46A12 GLY 138 HA3 0.05 0.20 0.68 -0.51 4.01 4.44 2k46A12 LYS 139 H -0.00 0.24 -0.05 -0.55 8.42 8.05 2k46A12 LYS 139 HA 0.08 -0.11 1.12 -0.75 4.32 4.65 2k46A12 LYS 139 HB2 0.01 0.09 0.03 -0.04 1.87 1.96 2k46A12 LYS 139 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.72 2k46A12 LYS 139 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.37 2k46A12 LYS 139 HG3 0.02 0.05 -0.41 -0.04 1.46 1.08 2k46A12 LYS 139 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 2k46A12 LYS 139 HD3 0.01 0.02 -0.06 -0.04 1.68 1.60 2k46A12 LYS 139 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.87 2k46A12 LYS 139 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2k46A12 LEU 140 H 0.06 0.33 0.15 -0.55 8.37 8.36 2k46A12 LEU 140 HA -0.04 0.12 0.95 -0.75 4.35 4.63 2k46A12 LEU 140 HB2 0.13 -0.09 -0.09 -0.04 1.64 1.54 2k46A12 LEU 140 HB3 0.08 0.26 0.07 -0.04 1.64 2.00 2k46A12 LEU 140 HG -0.05 -0.04 -0.08 -0.04 1.64 1.43 2k46A12 LEU 140 HD13 0.11 -0.00 -0.09 -0.04 0.93 0.91 2k46A12 LEU 140 HD23 -0.03 0.01 -0.33 -0.04 0.89 0.49 2k46A12 SER 141 H -0.04 0.31 0.18 -0.55 8.46 8.35 2k46A12 SER 141 HA -0.07 0.26 1.09 -0.75 4.49 5.02 2k46A12 SER 141 HB2 -0.03 -0.03 -0.03 -0.04 3.95 3.82 2k46A12 SER 141 HB3 -0.03 -0.03 0.25 -0.04 3.93 4.08 2k46A12 VAL 142 H -0.17 0.54 0.15 -0.55 8.24 8.20 2k46A12 VAL 142 HA -0.07 0.14 0.92 -0.75 4.13 4.36 2k46A12 VAL 142 HB -0.17 -0.00 -0.02 -0.04 2.12 1.88 2k46A12 VAL 142 HG13 -0.59 0.02 0.07 -0.04 0.97 0.43 2k46A12 VAL 142 HG23 -0.05 0.00 -0.11 -0.04 0.95 0.75 2k46A12 GLN 143 H -0.04 0.29 0.15 -0.55 8.47 8.33 2k46A12 GLN 143 HA -0.02 0.06 0.39 -0.75 4.36 4.03 2k46A12 GLN 143 HB2 -0.03 0.07 -0.17 -0.04 2.15 1.98 2k46A12 GLN 143 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2k46A12 GLN 143 HG2 -0.00 0.03 0.01 -0.04 2.40 2.40 2k46A12 GLN 143 HG3 -0.01 0.02 0.07 -0.04 2.39 2.44 2k46A12 GLN 143 HE21 -0.01 -0.04 0.16 -0.04 6.97 7.04 2k46A12 GLN 143 HE22 -0.01 0.22 0.07 -0.04 7.69 7.93 2k46A12 GLY 144 H -0.03 0.23 0.32 -0.55 8.43 8.40 2k46A12 GLY 144 HA2 -0.02 0.18 0.86 -0.51 4.01 4.52 2k46A12 GLY 144 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.84 2k46A12 GLU 145 H -0.07 0.35 -0.21 -0.55 8.60 8.13 2k46A12 GLU 145 HA -0.03 0.10 0.75 -0.75 4.29 4.36 2k46A12 GLU 145 HB2 -0.04 0.00 -0.17 -0.04 2.09 1.84 2k46A12 GLU 145 HB3 -0.18 -0.03 0.02 -0.04 1.99 1.75 2k46A12 GLU 145 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 2k46A12 GLU 145 HG3 0.02 0.02 0.11 -0.04 2.34 2.45 2k46A12 VAL 146 H -0.01 0.18 0.15 -0.55 8.24 8.01 2k46A12 VAL 146 HA -0.03 0.20 1.01 -0.75 4.13 4.55 2k46A12 VAL 146 HB -0.01 -0.00 -0.02 -0.04 2.12 2.04 2k46A12 VAL 146 HG13 0.00 -0.00 0.05 -0.04 0.97 0.99 2k46A12 VAL 146 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.79 2k46A12 SER 147 H 0.01 0.64 0.26 -0.55 8.46 8.82 2k46A12 SER 147 HA 0.05 -0.01 0.62 -0.75 4.49 4.40 2k46A12 SER 147 HB2 0.27 -0.02 -0.03 -0.04 3.95 4.12 2k46A12 SER 147 HB3 0.16 0.06 0.04 -0.04 3.93 4.14 2k46A12 THR 148 H 0.03 0.11 0.14 -0.55 8.28 8.01 2k46A12 THR 148 HA 0.05 -0.12 0.51 -0.75 4.39 4.08 2k46A12 THR 148 HB 0.02 -0.04 0.16 -0.04 4.32 4.41 2k46A12 THR 148 HG23 -0.01 0.04 -0.23 -0.04 1.22 0.98 2k46A12 PHE 149 H 0.15 0.25 0.39 -0.55 8.34 8.58 2k46A12 PHE 149 HA -0.02 0.02 0.57 -0.75 4.62 4.43 2k46A12 PHE 149 HB2 -0.07 -0.11 -0.18 -0.04 3.15 2.74 2k46A12 PHE 149 HB3 -0.05 0.23 -0.03 -0.04 3.06 3.17 2k46A12 PHE 149 HD2 -0.06 -0.09 -0.11 -0.04 7.28 6.99 2k46A12 PHE 149 HE2 -0.05 -0.08 -0.17 -0.04 7.38 7.04 2k46A12 PHE 149 HZ -0.04 -0.13 -0.10 -0.04 7.32 7.01 2k46A12 THR 150 H -0.29 0.10 0.17 -0.55 8.28 7.70 2k46A12 THR 150 HA -0.32 0.13 0.50 -0.75 4.39 3.95 2k46A12 THR 150 HB -0.22 -0.16 0.22 -0.04 4.32 4.11 2k46A12 THR 150 HG23 -0.12 0.04 0.05 -0.04 1.22 1.15 2k46A12 GLY 151 H -0.28 0.12 0.14 -0.55 8.43 7.86 2k46A12 GLY 151 HA2 -0.32 0.16 0.45 -0.51 4.01 3.79 2k46A12 GLY 151 HA3 -0.17 -0.01 0.35 -0.51 4.01 3.68 2k46A12 LYS 152 H -0.34 0.05 -0.44 -0.55 8.42 7.14 2k46A12 LYS 152 HA 0.14 0.07 0.58 -0.75 4.32 4.36 2k46A12 LYS 152 HB2 0.01 0.08 -0.14 -0.04 1.87 1.77 2k46A12 LYS 152 HB3 -0.05 -0.11 -0.32 -0.04 1.79 1.27 2k46A12 LYS 152 HG2 -0.04 0.31 -0.34 -0.04 1.46 1.35 2k46A12 LYS 152 HG3 -0.04 -0.09 -0.39 -0.04 1.46 0.91 2k46A12 LYS 152 HD2 -0.03 -0.02 -0.16 -0.04 1.69 1.43 2k46A12 LYS 152 HD3 -0.03 -0.00 -0.17 -0.04 1.68 1.44 2k46A12 LYS 152 HE2 -0.06 -0.03 -0.47 -0.04 2.99 2.39 2k46A12 LYS 152 HE3 -0.05 -0.02 -0.19 -0.04 2.99 2.69 2k46A12 LEU 153 H 0.09 0.74 0.26 -0.55 8.37 8.91 2k46A12 LEU 153 HA 0.07 0.09 0.74 -0.75 4.35 4.50 2k46A12 LEU 153 HB2 0.07 0.08 0.07 -0.04 1.64 1.82 2k46A12 LEU 153 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 2k46A12 LEU 153 HG 0.07 0.04 -0.01 -0.04 1.64 1.69 2k46A12 LEU 153 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.79 2k46A12 LEU 153 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.70 2k46A12 SER 154 H 0.01 0.02 0.23 -0.55 8.46 8.17 2k46A12 SER 154 HA -0.03 0.42 1.12 -0.75 4.49 5.24 2k46A12 SER 154 HB2 -0.03 0.09 -0.29 -0.04 3.95 3.68 2k46A12 SER 154 HB3 -0.02 -0.14 0.03 -0.04 3.93 3.76 2k46A12 VAL 155 H 0.06 0.42 0.16 -0.55 8.24 8.33 2k46A12 VAL 155 HA 0.14 0.51 1.11 -0.75 4.13 5.13 2k46A12 VAL 155 HB 0.35 -0.07 0.23 -0.04 2.12 2.59 2k46A12 VAL 155 HG13 0.23 0.02 -0.06 -0.04 0.97 1.11 2k46A12 VAL 155 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.90 2k46A12 GLU 156 H 0.12 0.31 0.15 -0.55 8.60 8.63 2k46A12 GLU 156 HA -0.16 0.19 0.86 -0.75 4.29 4.43 2k46A12 GLU 156 HB2 -0.01 -0.06 -0.02 -0.04 2.09 1.97 2k46A12 GLU 156 HB3 -0.09 0.04 -0.19 -0.04 1.99 1.71 2k46A12 GLU 156 HG2 -0.11 0.04 -0.25 -0.04 2.34 1.98 2k46A12 GLU 156 HG3 -0.03 -0.08 -0.42 -0.04 2.34 1.77 2k46A12 PHE 157 H -0.67 0.52 0.24 -0.55 8.34 7.87 2k46A12 PHE 157 HA -0.03 0.26 1.15 -0.75 4.62 5.25 2k46A12 PHE 157 HB2 -0.13 -0.04 0.06 -0.04 3.15 3.00 2k46A12 PHE 157 HB3 0.04 0.05 0.19 -0.04 3.06 3.30 2k46A12 PHE 157 HD2 0.05 -0.09 -0.25 -0.04 7.28 6.95 2k46A12 PHE 157 HE2 0.31 0.03 0.01 -0.04 7.38 7.68 2k46A12 PHE 157 HZ 0.26 -0.06 -0.04 -0.04 7.32 7.43 2k46A12 VAL 158 H 0.05 0.32 0.23 -0.55 8.24 8.30 2k46A12 VAL 158 HA -0.18 0.01 0.95 -0.75 4.13 4.16 2k46A12 VAL 158 HB 0.01 0.03 0.08 -0.04 2.12 2.19 2k46A12 VAL 158 HG13 -0.04 0.05 0.02 -0.04 0.97 0.96 2k46A12 VAL 158 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.74 2k46A12 LYS 159 H -0.11 0.02 0.23 -0.55 8.42 8.01 2k46A12 LYS 159 HA 0.19 -0.00 0.38 -0.75 4.32 4.13 2k46A12 LYS 159 HB2 0.08 -0.11 0.00 -0.04 1.87 1.80 2k46A12 LYS 159 HB3 -0.06 -0.02 0.20 -0.04 1.79 1.87 2k46A12 LYS 159 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.41 2k46A12 LYS 159 HG3 0.03 0.08 -0.30 -0.04 1.46 1.22 2k46A12 LYS 159 HD2 -0.02 0.05 -0.11 -0.04 1.69 1.56 2k46A12 LYS 159 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 2k46A12 LYS 159 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 2k46A12 LYS 159 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2k46A12 GLY 160 H 0.48 -0.08 0.13 -0.55 8.43 8.42 2k46A12 GLY 160 HA2 0.01 0.28 0.94 -0.51 4.01 4.73 2k46A12 GLY 160 HA3 -0.30 0.17 0.18 -0.51 4.01 3.56 2k46A12 TYR 161 H 0.22 -0.23 0.03 -0.55 8.29 7.76 2k46A12 TYR 161 HA 0.03 0.21 0.53 -0.75 4.56 4.58 2k46A12 TYR 161 HB2 -0.07 0.30 -0.09 -0.04 3.06 3.16 2k46A12 TYR 161 HB3 0.08 -0.27 0.05 -0.04 2.98 2.81 2k46A12 TYR 161 HD2 0.09 -0.01 0.00 -0.04 7.15 7.19 2k46A12 TYR 161 HE2 -0.06 0.00 -0.03 -0.04 6.85 6.73 2k46A12 TYR 162 H 0.42 -0.10 0.18 -0.55 8.29 8.23 2k46A12 TYR 162 HA 0.05 0.12 0.47 -0.75 4.56 4.45 2k46A12 TYR 162 HB2 -0.20 0.27 -0.11 -0.04 3.06 2.97 2k46A12 TYR 162 HB3 0.16 -0.03 -0.09 -0.04 2.98 2.98 2k46A12 TYR 162 HD2 0.01 0.03 -0.04 -0.04 7.15 7.10 2k46A12 TYR 162 HE2 0.06 0.01 0.01 -0.04 6.85 6.89 2k46A12 ASP 163 H 0.47 -0.02 0.13 -0.55 8.40 8.43 2k46A12 ASP 163 HA 0.15 0.27 0.68 -0.75 4.63 4.98 2k46A12 ASP 163 HB2 0.37 -0.06 0.13 -0.04 2.71 3.11 2k46A12 ASP 163 HB3 0.14 0.12 0.12 -0.04 2.70 3.03 2k46A12 ASN 164 H 0.12 0.26 -0.64 -0.55 8.53 7.73 2k46A12 ASN 164 HA -0.36 0.01 0.38 -0.75 4.76 4.04 2k46A12 ASN 164 HB2 0.01 -0.13 0.12 -0.04 2.88 2.83 2k46A12 ASN 164 HB3 0.07 0.18 0.03 -0.04 2.79 3.04 2k46A12 ASN 164 HD21 -0.89 -0.04 0.05 -0.04 7.03 6.12 2k46A12 ASN 164 HD22 -0.97 0.27 0.08 -0.04 7.74 7.07 2k46A12 PRO 165 HA 0.04 0.08 0.44 -0.51 4.44 4.49 2k46A12 PRO 165 HB2 -0.05 0.11 0.16 -0.04 2.28 2.46 2k46A12 PRO 165 HB3 -0.36 -0.21 0.19 -0.04 2.02 1.60 2k46A12 PRO 165 HG2 0.03 0.03 0.00 -0.04 2.03 2.05 2k46A12 PRO 165 HG3 -0.33 0.02 0.09 -0.04 2.03 1.77 2k46A12 PRO 165 HD2 0.03 -0.05 0.11 -0.04 3.68 3.73 2k46A12 PRO 165 HD3 0.06 0.15 0.10 -0.04 3.65 3.92 2k46A12 LYS 166 H 0.14 0.47 0.35 -0.55 8.42 8.82 2k46A12 LYS 166 HA 0.12 0.11 0.80 -0.75 4.32 4.60 2k46A12 LYS 166 HB2 0.09 0.09 0.15 -0.04 1.87 2.17 2k46A12 LYS 166 HB3 -0.03 -0.03 0.09 -0.04 1.79 1.78 2k46A12 LYS 166 HG2 -0.34 0.28 0.18 -0.04 1.46 1.54 2k46A12 LYS 166 HG3 0.10 -0.05 0.07 -0.04 1.46 1.55 2k46A12 LYS 166 HD2 -0.62 0.01 0.01 -0.04 1.69 1.05 2k46A12 LYS 166 HD3 -0.54 -0.04 0.04 -0.04 1.68 1.10 2k46A12 LYS 166 HE2 -0.63 -0.08 0.00 -0.04 2.99 2.23 2k46A12 LYS 166 HE3 -1.29 -0.07 0.04 -0.04 2.99 1.63 2k46A12 VAL 167 H 0.13 0.32 0.27 -0.55 8.24 8.42 2k46A12 VAL 167 HA 0.06 0.13 0.54 -0.75 4.13 4.11 2k46A12 VAL 167 HB 0.09 -0.20 0.18 -0.04 2.12 2.14 2k46A12 VAL 167 HG13 -0.00 0.06 -0.37 -0.04 0.97 0.62 2k46A12 VAL 167 HG23 0.06 -0.02 -0.12 -0.04 0.95 0.83 2k46A12 CYS 168 H -0.01 0.51 0.34 -0.55 8.50 8.79 2k46A12 CYS 168 HA -0.33 0.17 1.06 -0.75 4.58 4.72 2k46A12 CYS 168 HB2 0.09 0.16 -0.02 -0.04 2.97 3.16 2k46A12 CYS 168 HB3 0.06 -0.21 0.19 -0.04 2.97 2.97 2k46A12 ALA 169 H -0.37 0.23 0.12 -0.55 8.40 7.84 2k46A12 ALA 169 HA -0.15 0.15 1.06 -0.75 4.34 4.64 2k46A12 ALA 169 HB3 -0.13 -0.05 0.20 -0.04 1.41 1.38 2k46A12 LEU 170 H -0.14 0.04 0.01 -0.55 8.37 7.73 2k46A12 LEU 170 HA -0.02 -0.04 0.53 -0.75 4.35 4.07 2k46A12 LEU 170 HB2 -0.07 0.08 0.18 -0.04 1.64 1.79 2k46A12 LEU 170 HB3 0.03 -0.26 0.05 -0.04 1.64 1.42 2k46A12 LEU 170 HG 0.31 -0.04 -0.04 -0.04 1.64 1.82 2k46A12 LEU 170 HD13 0.20 0.00 -0.06 -0.04 0.93 1.04 2k46A12 LEU 170 HD23 0.21 0.00 0.00 -0.04 0.89 1.07 2k46A12 PHE 171 H 0.14 0.15 0.18 -0.55 8.34 8.26 2k46A12 PHE 171 HA 0.06 -0.05 0.75 -0.75 4.62 4.63 2k46A12 PHE 171 HB2 0.04 0.07 -0.05 -0.04 3.15 3.17 2k46A12 PHE 171 HB3 0.01 0.29 0.15 -0.04 3.06 3.47 2k46A12 PHE 171 HD2 0.08 0.06 -0.13 -0.04 7.28 7.25 2k46A12 PHE 171 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.23 2k46A12 PHE 171 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 2k46A12 ILE 172 H 0.43 0.49 0.35 -0.55 8.25 8.97 2k46A12 ILE 172 HA -0.11 0.21 1.32 -0.75 4.18 4.85 2k46A12 ILE 172 HB 0.13 -0.10 -0.02 -0.04 1.89 1.86 2k46A12 ILE 172 HG12 -0.00 0.16 -0.16 -0.04 1.49 1.45 2k46A12 ILE 172 HG13 0.08 -0.08 -0.19 -0.04 1.21 0.98 2k46A12 ILE 172 HG23 0.28 0.03 0.02 -0.04 0.93 1.23 2k46A12 ILE 172 HD13 0.07 -0.01 -0.46 -0.04 0.88 0.45 2k46A12 MET 173 H -0.19 0.52 0.35 -0.55 8.47 8.61 2k46A12 MET 173 HA 0.01 0.10 0.89 -0.75 4.52 4.77 2k46A12 MET 173 HB2 -0.05 0.06 -0.05 -0.04 2.15 2.06 2k46A12 MET 173 HB3 0.09 -0.02 -0.08 -0.04 2.03 1.99 2k46A12 MET 173 HG2 -0.45 -0.01 -0.04 -0.04 2.63 2.09 2k46A12 MET 173 HG3 -0.45 0.10 0.19 -0.04 2.56 2.36 2k46A12 MET 173 HE3 -0.05 -0.02 -0.05 -0.04 2.10 1.94 2k46A12 LYS 174 H -0.14 0.41 0.04 -0.55 8.42 8.17 2k46A12 LYS 174 HA -0.58 0.07 1.02 -0.75 4.32 4.07 2k46A12 LYS 174 HB2 -1.53 -0.05 -0.11 -0.04 1.87 0.13 2k46A12 LYS 174 HB3 -0.36 0.15 0.01 -0.04 1.79 1.54 2k46A12 LYS 174 HG2 -0.23 0.02 -0.31 -0.04 1.46 0.90 2k46A12 LYS 174 HG3 -0.47 -0.05 -0.24 -0.04 1.46 0.66 2k46A12 LYS 174 HD2 -0.13 -0.09 -0.10 -0.04 1.69 1.32 2k46A12 LYS 174 HD3 -0.12 0.12 -0.02 -0.04 1.68 1.62 2k46A12 LYS 174 HE2 -0.03 0.08 -0.02 -0.04 2.99 2.98 2k46A12 LYS 174 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 2k46A12 GLY 175 H -0.36 0.19 -0.11 -0.55 8.43 7.61 2k46A12 GLY 175 HA2 -0.07 -0.18 0.45 -0.51 4.01 3.71 2k46A12 GLY 175 HA3 -0.09 0.19 0.72 -0.51 4.01 4.32 2k46A12 THR 176 H -0.09 0.23 -0.21 -0.55 8.28 7.67 2k46A12 THR 176 HA -0.03 0.04 0.53 -0.75 4.39 4.18 2k46A12 THR 176 HB -0.03 -0.28 -0.09 -0.04 4.32 3.89 2k46A12 THR 176 HG23 -0.01 0.06 0.19 -0.04 1.22 1.42 2k46A12 ALA 177 H -0.03 0.18 0.13 -0.55 8.40 8.14 2k46A12 ALA 177 HA -0.06 0.17 0.65 -0.75 4.34 4.35 2k46A12 ALA 177 HB3 -0.03 0.03 0.02 -0.04 1.41 1.38 2k46A12 ASP 178 H -0.02 -0.01 -0.04 -0.55 8.40 7.77 2k46A12 ASP 178 HA -0.01 0.15 0.32 -0.75 4.63 4.33 2k46A12 ASP 178 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.62 2k46A12 ASP 178 HB3 -0.01 0.08 -0.04 -0.04 2.70 2.69 2k46A12 ASP 179 H -0.02 -0.02 -0.45 -0.55 8.40 7.35 2k46A12 ASP 179 HA -0.02 0.05 0.24 -0.75 4.63 4.15 2k46A12 ASP 179 HB2 -0.03 0.07 -0.06 -0.04 2.71 2.65 2k46A12 ASP 179 HB3 -0.01 -0.01 -0.13 -0.04 2.70 2.51 2k46A12 VAL 180 H -0.03 0.04 -0.54 -0.55 8.24 7.16 2k46A12 VAL 180 HA -0.03 -0.07 0.27 -0.75 4.13 3.55 2k46A12 VAL 180 HB -0.02 0.18 0.10 -0.04 2.12 2.33 2k46A12 VAL 180 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2k46A12 VAL 180 HG23 -0.06 -0.06 0.03 -0.04 0.95 0.82 2k46A12 PRO 181 HA -0.02 0.06 0.36 -0.51 4.44 4.33 2k46A12 PRO 181 HB2 -0.17 -0.06 0.00 -0.04 2.28 2.01 2k46A12 PRO 181 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 2k46A12 PRO 181 HG2 -0.22 -0.10 0.05 -0.04 2.03 1.72 2k46A12 PRO 181 HG3 -0.05 0.09 0.10 -0.04 2.03 2.13 2k46A12 PRO 181 HD2 -0.24 -0.03 0.15 -0.04 3.68 3.51 2k46A12 PRO 181 HD3 -0.07 0.18 0.12 -0.04 3.65 3.84 2k46A12 MET 182 H 0.01 0.16 0.06 -0.55 8.47 8.15 2k46A12 MET 182 HA 0.03 0.13 0.80 -0.75 4.52 4.73 2k46A12 MET 182 HB2 0.01 -0.02 0.15 -0.04 2.15 2.26 2k46A12 MET 182 HB3 0.02 -0.05 0.03 -0.04 2.03 1.99 2k46A12 MET 182 HG2 0.00 0.35 -0.40 -0.04 2.63 2.54 2k46A12 MET 182 HG3 0.01 -0.08 -0.06 -0.04 2.56 2.39 2k46A12 MET 182 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 2k46A12 LEU 183 H 0.06 0.23 -0.06 -0.55 8.37 8.05 2k46A12 LEU 183 HA 0.04 0.12 0.87 -0.75 4.35 4.63 2k46A12 LEU 183 HB2 0.06 -0.05 0.05 -0.04 1.64 1.66 2k46A12 LEU 183 HB3 0.05 0.10 0.01 -0.04 1.64 1.75 2k46A12 LEU 183 HG 0.04 -0.18 -0.46 -0.04 1.64 1.00 2k46A12 LEU 183 HD13 0.04 0.00 -0.05 -0.04 0.93 0.89 2k46A12 LEU 183 HD23 0.03 0.08 0.02 -0.04 0.89 0.98 2k46A12 GLN 184 H 0.04 0.10 0.06 -0.55 8.47 8.13 2k46A12 GLN 184 HA 0.04 0.06 0.35 -0.75 4.36 4.06 2k46A12 GLN 184 HB2 0.04 -0.04 0.08 -0.04 2.15 2.18 2k46A12 GLN 184 HB3 0.03 0.11 -0.04 -0.04 2.02 2.08 2k46A12 GLN 184 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 2k46A12 GLN 184 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 2k46A12 GLN 184 HE21 0.04 -0.05 -0.07 -0.04 6.97 6.85 2k46A12 GLN 184 HE22 0.03 0.00 -0.00 -0.04 7.69 7.69 2k46A12 PRO 185 HA 0.05 0.03 0.41 -0.51 4.44 4.41 2k46A12 PRO 185 HB2 0.02 0.01 -0.05 -0.04 2.28 2.22 2k46A12 PRO 185 HB3 0.03 0.01 0.05 -0.04 2.02 2.06 2k46A12 PRO 185 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 2k46A12 PRO 185 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2k46A12 PRO 185 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 2k46A12 PRO 185 HD3 0.04 0.14 0.15 -0.04 3.65 3.94 2k46A12 HIS 186 H 0.11 0.18 0.19 -0.55 8.41 8.35 2k46A12 HIS 186 HA 0.01 0.17 0.90 -0.75 4.63 4.96 2k46A12 HIS 186 HB2 0.01 0.04 -0.15 -0.04 3.26 3.12 2k46A12 HIS 186 HB3 0.01 -0.02 0.10 -0.04 3.20 3.25 2k46A12 HIS 186 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.87 2k46A12 HIS 186 HE1 0.00 -0.10 -0.08 -0.04 7.75 7.52 2k46A12 PRO 187 HA 0.08 0.10 0.49 -0.51 4.44 4.60 2k46A12 PRO 187 HB2 0.05 -0.10 0.18 -0.04 2.28 2.37 2k46A12 PRO 187 HB3 0.03 0.03 0.08 -0.04 2.02 2.11 2k46A12 PRO 187 HG2 0.08 0.02 -0.14 -0.04 2.03 1.95 2k46A12 PRO 187 HG3 -0.03 0.03 0.02 -0.04 2.03 2.01 2k46A12 PRO 187 HD2 -0.42 0.10 0.15 -0.04 3.68 3.47 2k46A12 PRO 187 HD3 -0.08 0.15 0.09 -0.04 3.65 3.77 2k46A12 GLY 188 H 0.06 0.19 0.16 -0.55 8.43 8.29 2k46A12 GLY 188 HA2 0.07 0.03 0.35 -0.51 4.01 3.95 2k46A12 GLY 188 HA3 0.03 0.15 0.39 -0.51 4.01 4.06 2k46A12 LEU 189 H 0.02 0.16 0.15 -0.55 8.37 8.15 2k46A12 LEU 189 HA 0.01 0.10 0.75 -0.75 4.35 4.46 2k46A12 LEU 189 HB2 0.01 0.02 0.10 -0.04 1.64 1.74 2k46A12 LEU 189 HB3 0.01 0.03 0.03 -0.04 1.64 1.66 2k46A12 LEU 189 HG 0.01 0.03 0.01 -0.04 1.64 1.65 2k46A12 LEU 189 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 2k46A12 LEU 189 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.76 2k46A12 GLU 190 H 0.00 0.09 0.08 -0.55 8.60 8.23 2k46A12 GLU 190 HA -0.00 0.22 0.55 -0.75 4.29 4.30 2k46A12 GLU 190 HB2 -0.00 0.08 -0.28 -0.04 2.09 1.85 2k46A12 GLU 190 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 2k46A12 GLU 190 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.29 2k46A12 GLU 190 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32