============================================================================= 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 6.970 -2.741 -8.336 -99.200 -91.000 TRP6 12 1.020 5.259 -2.926 -6.743 -99.200 -91.000 HIS 21 0.900 -1.770 9.724 -8.991 -99.200 -91.000 HIS 25 0.900 5.333 13.646 -1.599 -99.200 -91.000 HIS 28 0.900 3.600 5.945 -13.229 -99.200 -91.000 TYR 29 0.840 -1.899 2.441 -10.235 -99.200 -91.000 TYR 44 0.840 -19.228 3.730 -9.732 -99.200 -91.000 TYR 61 0.840 -1.508 9.219 0.051 -99.200 -91.000 TYR 66 0.840 -13.320 -5.482 -11.675 -99.200 -91.000 PHE 71 1.000 -6.449 -10.468 -4.317 -99.200 -91.000 TYR 73 0.840 -0.350 -5.285 -5.273 -99.200 -91.000 TYR 83 0.840 15.705 -2.068 -1.159 -99.200 -91.000 PHE 89 1.000 -3.517 -2.302 2.941 -99.200 -91.000 TYR 93 0.840 -20.989 0.212 -0.516 -99.200 -91.000 PHE 94 1.000 -19.232 -3.327 2.721 -99.200 -91.000 PHE 102 1.000 -9.726 -7.379 5.188 -99.200 -91.000 HIS 109 0.900 9.512 -13.326 6.549 -99.200 -91.000 PHE 118 1.000 -15.555 2.438 9.512 -99.200 -91.000 HIS 123 0.900 -16.961 7.330 10.946 -99.200 -91.000 HIS 127 0.900 -4.066 2.107 8.441 -99.200 -91.000 PHE 149 1.000 15.698 -10.328 -3.255 -99.200 -91.000 PHE 157 1.000 -3.763 -8.272 -1.179 -99.200 -91.000 TYR 161 0.840 -14.657 -12.354 9.527 -99.200 -91.000 TYR 162 0.840 -18.202 -13.698 3.379 -99.200 -91.000 PHE 171 1.000 6.272 5.559 -1.802 -99.200 -91.000 HIS 186 0.900 11.486 25.227 -7.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k46A16 GLY 1 HA2 -0.01 0.02 0.18 -0.51 4.01 3.69 2k46A16 GLY 1 HA3 -0.03 -0.06 0.18 -0.51 4.01 3.59 2k46A16 ALA 2 H -0.09 -0.07 0.14 -0.55 8.40 7.84 2k46A16 ALA 2 HA -0.58 0.18 0.73 -0.75 4.34 3.91 2k46A16 ALA 2 HB3 -0.17 0.01 -0.03 -0.04 1.41 1.19 2k46A16 MET 3 H -0.08 -0.09 0.14 -0.55 8.47 7.89 2k46A16 MET 3 HA -0.06 0.22 0.85 -0.75 4.52 4.78 2k46A16 MET 3 HB2 -0.03 0.05 0.21 -0.04 2.15 2.33 2k46A16 MET 3 HB3 -0.05 -0.00 -0.05 -0.04 2.03 1.89 2k46A16 MET 3 HG2 -0.04 -0.15 0.05 -0.04 2.63 2.45 2k46A16 MET 3 HG3 -0.02 0.17 0.06 -0.04 2.56 2.73 2k46A16 MET 3 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.04 2k46A16 SER 4 H -0.05 0.06 -0.13 -0.55 8.46 7.80 2k46A16 SER 4 HA 0.01 0.01 0.39 -0.75 4.49 4.14 2k46A16 SER 4 HB2 0.05 0.00 -0.06 -0.04 3.95 3.90 2k46A16 SER 4 HB3 0.04 0.50 0.23 -0.04 3.93 4.66 2k46A16 GLY 5 H 0.01 0.15 0.22 -0.55 8.43 8.27 2k46A16 GLY 5 HA2 0.01 0.27 0.93 -0.51 4.01 4.71 2k46A16 GLY 5 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 2k46A16 LEU 6 H 0.03 0.17 0.10 -0.55 8.37 8.12 2k46A16 LEU 6 HA 0.03 0.12 0.48 -0.75 4.35 4.22 2k46A16 LEU 6 HB2 -0.00 0.06 0.14 -0.04 1.64 1.80 2k46A16 LEU 6 HB3 0.06 0.09 0.03 -0.04 1.64 1.78 2k46A16 LEU 6 HG 0.14 -0.00 -0.30 -0.04 1.64 1.43 2k46A16 LEU 6 HD13 0.12 -0.00 -0.01 -0.04 0.93 1.00 2k46A16 LEU 6 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 2k46A16 ALA 7 H 0.04 0.27 -0.19 -0.55 8.40 7.97 2k46A16 ALA 7 HA 0.05 0.01 0.35 -0.75 4.34 3.99 2k46A16 ALA 7 HB3 0.02 0.06 0.08 -0.04 1.41 1.52 2k46A16 ASP 8 H 0.02 0.14 -0.90 -0.55 8.40 7.11 2k46A16 ASP 8 HA 0.01 0.07 0.43 -0.75 4.63 4.39 2k46A16 ASP 8 HB2 0.01 -0.08 0.12 -0.04 2.71 2.71 2k46A16 ASP 8 HB3 0.01 0.18 0.09 -0.04 2.70 2.93 2k46A16 LYS 9 H 0.03 0.33 -0.31 -0.55 8.42 7.92 2k46A16 LYS 9 HA -0.01 0.20 0.96 -0.75 4.32 4.72 2k46A16 LYS 9 HB2 -0.00 -0.14 0.08 -0.04 1.87 1.77 2k46A16 LYS 9 HB3 -0.04 0.12 0.20 -0.04 1.79 2.03 2k46A16 LYS 9 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.29 2k46A16 LYS 9 HG3 0.02 0.11 0.16 -0.04 1.46 1.70 2k46A16 LYS 9 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.61 2k46A16 LYS 9 HD3 -0.03 0.01 0.05 -0.04 1.68 1.66 2k46A16 LYS 9 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.84 2k46A16 LYS 9 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2k46A16 VAL 10 H 0.08 0.18 0.05 -0.55 8.24 8.00 2k46A16 VAL 10 HA 0.17 -0.08 0.51 -0.75 4.13 3.97 2k46A16 VAL 10 HB 0.15 -0.04 0.10 -0.04 2.12 2.28 2k46A16 VAL 10 HG13 0.06 0.11 -0.02 -0.04 0.97 1.09 2k46A16 VAL 10 HG23 0.20 -0.04 -0.02 -0.04 0.95 1.05 2k46A16 ILE 11 H 0.20 0.19 0.39 -0.55 8.25 8.48 2k46A16 ILE 11 HA 0.14 0.23 0.85 -0.75 4.18 4.65 2k46A16 ILE 11 HB 0.18 -0.01 0.12 -0.04 1.89 2.13 2k46A16 ILE 11 HG12 0.29 0.03 -0.20 -0.04 1.49 1.57 2k46A16 ILE 11 HG13 0.28 -0.08 -0.13 -0.04 1.21 1.23 2k46A16 ILE 11 HG23 0.08 0.06 -0.15 -0.04 0.93 0.87 2k46A16 ILE 11 HD13 0.13 0.17 -0.26 -0.04 0.88 0.88 2k46A16 TRP 12 H 0.31 0.19 0.33 -0.55 7.97 8.26 2k46A16 TRP 12 HA 0.09 0.09 0.50 -0.75 4.62 4.55 2k46A16 TRP 12 HB2 0.09 0.33 -0.06 -0.04 3.23 3.54 2k46A16 TRP 12 HB3 0.10 -0.10 -0.08 -0.04 3.23 3.11 2k46A16 TRP 12 HD1 0.08 0.07 0.14 -0.04 7.22 7.47 2k46A16 TRP 12 HE1 0.10 0.03 0.09 -0.04 10.20 10.38 2k46A16 TRP 12 HE3 0.07 -0.07 -0.48 -0.04 7.59 7.07 2k46A16 TRP 12 HZ2 0.13 -0.02 -0.07 -0.04 7.44 7.45 2k46A16 TRP 12 HZ3 -0.05 -0.09 -0.18 -0.04 7.13 6.78 2k46A16 TRP 12 HH2 -0.22 -0.06 -0.12 -0.04 7.19 6.75 2k46A16 ALA 13 H -0.88 0.28 0.22 -0.55 8.40 7.47 2k46A16 ALA 13 HA -0.12 -0.08 0.52 -0.75 4.34 3.90 2k46A16 ALA 13 HB3 0.02 0.17 -0.04 -0.04 1.41 1.51 2k46A16 VAL 14 H -0.34 0.34 -0.09 -0.55 8.24 7.59 2k46A16 VAL 14 HA -0.18 -0.06 0.78 -0.75 4.13 3.93 2k46A16 VAL 14 HB -0.63 -0.07 -0.07 -0.04 2.12 1.31 2k46A16 VAL 14 HG13 -0.33 -0.03 -0.27 -0.04 0.97 0.30 2k46A16 VAL 14 HG23 -0.30 0.14 0.00 -0.04 0.95 0.75 2k46A16 ASN 15 H -0.87 0.08 -0.06 -0.55 8.53 7.13 2k46A16 ASN 15 HA -0.38 0.20 1.11 -0.75 4.76 4.94 2k46A16 ASN 15 HB2 -0.27 -0.04 -0.02 -0.04 2.88 2.51 2k46A16 ASN 15 HB3 -0.67 -0.21 0.12 -0.04 2.79 1.98 2k46A16 ASN 15 HD21 -0.34 -0.55 -0.05 -0.04 7.03 6.05 2k46A16 ASN 15 HD22 -0.14 0.71 0.08 -0.04 7.74 8.34 2k46A16 ALA 16 H -0.22 0.14 -0.04 -0.55 8.40 7.72 2k46A16 ALA 16 HA -0.07 -0.09 0.42 -0.75 4.34 3.84 2k46A16 ALA 16 HB3 0.24 -0.02 0.16 -0.04 1.41 1.76 2k46A16 GLY 17 H -0.11 0.14 0.20 -0.55 8.43 8.11 2k46A16 GLY 17 HA2 0.01 -0.19 -0.25 -0.51 4.01 3.07 2k46A16 GLY 17 HA3 -0.04 0.51 -0.10 -0.51 4.01 3.87 2k46A16 GLY 18 H -0.01 0.35 -0.03 -0.55 8.43 8.20 2k46A16 GLY 18 HA2 0.10 0.04 0.48 -0.51 4.01 4.12 2k46A16 GLY 18 HA3 0.16 0.02 0.34 -0.51 4.01 4.02 2k46A16 GLU 19 H 0.22 0.23 -0.03 -0.55 8.60 8.48 2k46A16 GLU 19 HA 0.05 -0.10 0.52 -0.75 4.29 4.01 2k46A16 GLU 19 HB2 0.03 -0.04 0.07 -0.04 2.09 2.12 2k46A16 GLU 19 HB3 0.07 0.04 -0.39 -0.04 1.99 1.67 2k46A16 GLU 19 HG2 -0.05 0.05 -0.25 -0.04 2.34 2.05 2k46A16 GLU 19 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 2k46A16 SER 20 H -0.84 -0.01 0.06 -0.55 8.46 7.13 2k46A16 SER 20 HA -0.77 0.43 0.55 -0.75 4.49 3.94 2k46A16 SER 20 HB2 -0.07 0.05 0.06 -0.04 3.95 3.96 2k46A16 SER 20 HB3 -0.13 -0.09 0.11 -0.04 3.93 3.78 2k46A16 HIS 21 H -0.68 0.15 0.18 -0.55 8.41 7.51 2k46A16 HIS 21 HA -0.23 0.29 1.00 -0.75 4.63 4.94 2k46A16 HIS 21 HB2 0.02 0.03 -0.16 -0.04 3.26 3.11 2k46A16 HIS 21 HB3 0.04 -0.06 -0.02 -0.04 3.20 3.12 2k46A16 HIS 21 HD2 -0.04 0.06 -0.01 -0.04 6.97 6.94 2k46A16 HIS 21 HE1 -0.07 -0.18 -0.49 -0.04 7.75 6.97 2k46A16 VAL 22 H -1.10 0.21 0.06 -0.55 8.24 6.86 2k46A16 VAL 22 HA -0.18 0.23 0.77 -0.75 4.13 4.20 2k46A16 VAL 22 HB -0.27 -0.02 0.08 -0.04 2.12 1.87 2k46A16 VAL 22 HG13 -0.09 -0.00 -0.25 -0.04 0.97 0.59 2k46A16 VAL 22 HG23 -0.00 0.00 -0.27 -0.04 0.95 0.64 2k46A16 ASP 23 H -0.01 0.81 0.14 -0.55 8.40 8.78 2k46A16 ASP 23 HA 0.12 0.03 0.44 -0.75 4.63 4.46 2k46A16 ASP 23 HB2 0.03 0.04 0.09 -0.04 2.71 2.84 2k46A16 ASP 23 HB3 -0.02 0.24 0.16 -0.04 2.70 3.04 2k46A16 VAL 24 H -0.12 0.08 0.15 -0.55 8.24 7.80 2k46A16 VAL 24 HA -0.10 0.14 0.27 -0.75 4.13 3.69 2k46A16 VAL 24 HB -0.16 0.12 -0.03 -0.04 2.12 2.01 2k46A16 VAL 24 HG13 -0.11 -0.00 0.08 -0.04 0.97 0.90 2k46A16 VAL 24 HG23 -0.55 -0.01 0.05 -0.04 0.95 0.40 2k46A16 HIS 25 H -0.45 0.01 -0.24 -0.55 8.41 7.18 2k46A16 HIS 25 HA -0.01 0.10 0.29 -0.75 4.63 4.26 2k46A16 HIS 25 HB2 -0.04 -0.06 -0.10 -0.04 3.26 3.02 2k46A16 HIS 25 HB3 0.01 -0.01 0.01 -0.04 3.20 3.17 2k46A16 HIS 25 HD2 0.02 -0.00 -0.05 -0.04 6.97 6.89 2k46A16 HIS 25 HE1 0.02 0.06 -0.13 -0.04 7.75 7.66 2k46A16 GLY 26 H -0.01 0.12 -0.47 -0.55 8.43 7.51 2k46A16 GLY 26 HA2 -0.02 0.10 0.15 -0.51 4.01 3.72 2k46A16 GLY 26 HA3 0.01 0.21 0.88 -0.51 4.01 4.60 2k46A16 ILE 27 H -0.05 -0.00 0.03 -0.55 8.25 7.68 2k46A16 ILE 27 HA -0.05 0.23 0.85 -0.75 4.18 4.45 2k46A16 ILE 27 HB -0.30 -0.11 0.04 -0.04 1.89 1.48 2k46A16 ILE 27 HG12 -0.10 -0.10 -0.32 -0.04 1.49 0.93 2k46A16 ILE 27 HG13 -0.89 0.03 -0.14 -0.04 1.21 0.18 2k46A16 ILE 27 HG23 -0.62 0.02 -0.23 -0.04 0.93 0.07 2k46A16 ILE 27 HD13 0.07 0.04 -0.21 -0.04 0.88 0.73 2k46A16 HIS 28 H 0.04 0.21 0.11 -0.55 8.41 8.22 2k46A16 HIS 28 HA -0.07 0.44 0.99 -0.75 4.63 5.24 2k46A16 HIS 28 HB2 -0.08 0.00 -0.08 -0.04 3.26 3.06 2k46A16 HIS 28 HB3 -0.08 -0.02 0.04 -0.04 3.20 3.09 2k46A16 HIS 28 HD2 -0.16 -0.14 -0.80 -0.04 6.97 5.83 2k46A16 HIS 28 HE1 -0.13 0.01 -0.15 -0.04 7.75 7.44 2k46A16 TYR 29 H -0.32 0.61 0.31 -0.55 8.29 8.35 2k46A16 TYR 29 HA -0.21 0.34 0.65 -0.75 4.56 4.58 2k46A16 TYR 29 HB2 -0.17 0.02 -0.09 -0.04 3.06 2.78 2k46A16 TYR 29 HB3 -0.13 0.05 0.05 -0.04 2.98 2.91 2k46A16 TYR 29 HD2 -0.10 0.14 -0.27 -0.04 7.15 6.88 2k46A16 TYR 29 HE2 -0.01 0.01 -0.42 -0.04 6.85 6.39 2k46A16 ARG 30 H -0.06 0.59 0.36 -0.55 8.46 8.80 2k46A16 ARG 30 HA -0.02 0.03 0.59 -0.75 4.34 4.19 2k46A16 ARG 30 HB2 -0.12 -0.03 0.21 -0.04 1.90 1.92 2k46A16 ARG 30 HB3 -0.01 0.06 0.05 -0.04 1.80 1.86 2k46A16 ARG 30 HG2 -0.09 0.01 0.01 -0.04 1.67 1.56 2k46A16 ARG 30 HG3 -0.21 0.08 0.10 -0.04 1.67 1.60 2k46A16 ARG 30 HD2 -0.94 -0.07 0.11 -0.04 3.22 2.28 2k46A16 ARG 30 HD3 -0.05 0.02 0.06 -0.04 3.22 3.21 2k46A16 LYS 31 H -0.19 0.17 0.24 -0.55 8.42 8.09 2k46A16 LYS 31 HA -0.10 -0.20 0.37 -0.75 4.32 3.64 2k46A16 LYS 31 HB2 -0.06 0.03 0.14 -0.04 1.87 1.95 2k46A16 LYS 31 HB3 0.03 0.10 -0.14 -0.04 1.79 1.74 2k46A16 LYS 31 HG2 0.05 -0.02 0.05 -0.04 1.46 1.49 2k46A16 LYS 31 HG3 -0.07 -0.07 0.06 -0.04 1.46 1.33 2k46A16 LYS 31 HD2 0.03 0.02 -0.10 -0.04 1.69 1.60 2k46A16 LYS 31 HD3 0.02 0.04 -0.04 -0.04 1.68 1.65 2k46A16 LYS 31 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.91 2k46A16 LYS 31 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2k46A16 ASP 32 H 0.27 0.08 0.10 -0.55 8.40 8.30 2k46A16 ASP 32 HA 0.23 -0.05 0.34 -0.75 4.63 4.40 2k46A16 ASP 32 HB2 0.13 0.03 0.01 -0.04 2.71 2.84 2k46A16 ASP 32 HB3 0.15 0.03 0.09 -0.04 2.70 2.93 2k46A16 PRO 33 HA 0.15 0.21 0.73 -0.51 4.44 5.01 2k46A16 PRO 33 HB2 0.25 -0.02 0.11 -0.04 2.28 2.58 2k46A16 PRO 33 HB3 0.17 0.11 0.05 -0.04 2.02 2.31 2k46A16 PRO 33 HG2 0.39 -0.10 -0.04 -0.04 2.03 2.24 2k46A16 PRO 33 HG3 0.20 0.13 0.02 -0.04 2.03 2.34 2k46A16 PRO 33 HD2 0.31 -0.17 0.12 -0.04 3.68 3.90 2k46A16 PRO 33 HD3 0.26 0.31 -0.27 -0.04 3.65 3.91 2k46A16 LEU 34 H 0.24 -0.02 -0.11 -0.55 8.37 7.93 2k46A16 LEU 34 HA 0.13 0.32 0.95 -0.75 4.35 4.99 2k46A16 LEU 34 HB2 0.24 0.07 -0.10 -0.04 1.64 1.81 2k46A16 LEU 34 HB3 0.28 -0.11 0.04 -0.04 1.64 1.81 2k46A16 LEU 34 HG 0.08 -0.04 -0.40 -0.04 1.64 1.24 2k46A16 LEU 34 HD13 0.02 -0.03 0.08 -0.04 0.93 0.96 2k46A16 LEU 34 HD23 -0.42 -0.05 -0.34 -0.04 0.89 0.04 2k46A16 GLU 35 H 0.19 0.08 0.05 -0.55 8.60 8.38 2k46A16 GLU 35 HA -0.04 0.13 0.49 -0.75 4.29 4.13 2k46A16 GLU 35 HB2 0.17 -0.06 0.21 -0.04 2.09 2.37 2k46A16 GLU 35 HB3 0.10 0.05 -0.00 -0.04 1.99 2.09 2k46A16 GLU 35 HG2 0.14 0.01 -0.06 -0.04 2.34 2.39 2k46A16 GLU 35 HG3 0.27 -0.10 0.03 -0.04 2.34 2.51 2k46A16 GLY 36 H -0.03 0.40 0.20 -0.55 8.43 8.46 2k46A16 GLY 36 HA2 -0.03 0.05 0.32 -0.51 4.01 3.83 2k46A16 GLY 36 HA3 0.00 0.13 0.62 -0.51 4.01 4.25 2k46A16 ARG 37 H 0.08 -0.07 -1.38 -0.55 8.46 6.54 2k46A16 ARG 37 HA 0.10 0.17 -0.07 -0.75 4.34 3.78 2k46A16 ARG 37 HB2 0.05 0.06 -0.02 -0.04 1.90 1.95 2k46A16 ARG 37 HB3 0.08 0.05 0.01 -0.04 1.80 1.90 2k46A16 ARG 37 HG2 0.07 0.14 -0.11 -0.04 1.67 1.74 2k46A16 ARG 37 HG3 0.07 -0.20 -0.56 -0.04 1.67 0.94 2k46A16 ARG 37 HD2 0.01 0.04 -0.07 -0.04 3.22 3.17 2k46A16 ARG 37 HD3 0.01 -0.11 -0.69 -0.04 3.22 2.39 2k46A16 VAL 38 H 0.07 0.06 -0.50 -0.55 8.24 7.32 2k46A16 VAL 38 HA 0.04 0.13 0.73 -0.75 4.13 4.28 2k46A16 VAL 38 HB 0.02 -0.07 -0.13 -0.04 2.12 1.91 2k46A16 VAL 38 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 2k46A16 VAL 38 HG23 0.02 0.06 -0.20 -0.04 0.95 0.79 2k46A16 GLY 39 H 0.04 0.15 0.05 -0.55 8.43 8.14 2k46A16 GLY 39 HA2 0.06 -0.06 0.32 -0.51 4.01 3.82 2k46A16 GLY 39 HA3 0.04 0.04 0.34 -0.51 4.01 3.92 2k46A16 ARG 40 H 0.09 0.02 0.23 -0.55 8.46 8.24 2k46A16 ARG 40 HA 0.08 0.18 0.79 -0.75 4.34 4.63 2k46A16 ARG 40 HB2 0.16 -0.09 0.19 -0.04 1.90 2.12 2k46A16 ARG 40 HB3 0.21 -0.02 0.01 -0.04 1.80 1.96 2k46A16 ARG 40 HG2 0.07 0.03 -0.05 -0.04 1.67 1.68 2k46A16 ARG 40 HG3 0.06 0.04 -0.70 -0.04 1.67 1.03 2k46A16 ARG 40 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.17 2k46A16 ARG 40 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 2k46A16 ALA 41 H 0.15 0.06 0.20 -0.55 8.40 8.27 2k46A16 ALA 41 HA 0.10 0.04 0.58 -0.75 4.34 4.31 2k46A16 ALA 41 HB3 0.09 0.02 0.03 -0.04 1.41 1.52 2k46A16 SER 42 H -0.00 0.18 0.30 -0.55 8.46 8.38 2k46A16 SER 42 HA -0.01 0.14 0.50 -0.75 4.49 4.37 2k46A16 SER 42 HB2 -0.09 0.27 0.29 -0.04 3.95 4.37 2k46A16 SER 42 HB3 -0.09 -0.03 0.05 -0.04 3.93 3.83 2k46A16 ASP 43 H 0.04 0.27 0.05 -0.55 8.40 8.21 2k46A16 ASP 43 HA 0.05 -0.07 0.29 -0.75 4.63 4.14 2k46A16 ASP 43 HB2 0.04 -0.06 0.17 -0.04 2.71 2.82 2k46A16 ASP 43 HB3 0.06 -0.02 -0.04 -0.04 2.70 2.66 2k46A16 TYR 44 H 0.12 0.10 -0.39 -0.55 8.29 7.57 2k46A16 TYR 44 HA -0.00 0.21 0.85 -0.75 4.56 4.87 2k46A16 TYR 44 HB2 -0.02 0.15 -0.02 -0.04 3.06 3.13 2k46A16 TYR 44 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.96 2k46A16 TYR 44 HD2 0.01 0.05 0.07 -0.04 7.15 7.23 2k46A16 TYR 44 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 2k46A16 GLY 45 H 0.00 0.09 -0.45 -0.55 8.43 7.52 2k46A16 GLY 45 HA2 -0.06 0.26 0.83 -0.51 4.01 4.53 2k46A16 GLY 45 HA3 0.01 -0.00 0.26 -0.51 4.01 3.76 2k46A16 MET 46 H -0.08 0.14 -0.09 -0.55 8.47 7.89 2k46A16 MET 46 HA -0.03 0.03 0.31 -0.75 4.52 4.07 2k46A16 MET 46 HB2 -0.07 -0.01 0.00 -0.04 2.15 2.03 2k46A16 MET 46 HB3 -0.04 0.01 0.03 -0.04 2.03 1.99 2k46A16 MET 46 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.59 2k46A16 MET 46 HG3 -0.04 0.06 0.09 -0.04 2.56 2.64 2k46A16 MET 46 HE3 0.02 0.05 0.08 -0.04 2.10 2.20 2k46A16 LYS 47 H -0.11 -0.05 -0.52 -0.55 8.42 7.19 2k46A16 LYS 47 HA -0.06 0.06 0.44 -0.75 4.32 4.00 2k46A16 LYS 47 HB2 -0.12 -0.02 -0.00 -0.04 1.87 1.69 2k46A16 LYS 47 HB3 -0.11 0.04 -0.08 -0.04 1.79 1.59 2k46A16 LYS 47 HG2 -0.08 0.02 -0.03 -0.04 1.46 1.33 2k46A16 LYS 47 HG3 -0.06 -0.09 0.05 -0.04 1.46 1.33 2k46A16 LYS 47 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 2k46A16 LYS 47 HD3 -0.07 0.01 -0.00 -0.04 1.68 1.58 2k46A16 LYS 47 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2k46A16 LYS 47 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.93 2k46A16 LEU 48 H -0.04 0.05 0.10 -0.55 8.37 7.94 2k46A16 LEU 48 HA -0.02 -0.00 0.32 -0.75 4.35 3.89 2k46A16 LEU 48 HB2 -0.02 0.28 -0.20 -0.04 1.64 1.66 2k46A16 LEU 48 HB3 0.00 -0.06 0.17 -0.04 1.64 1.70 2k46A16 LEU 48 HG -0.03 -0.04 -0.05 -0.04 1.64 1.47 2k46A16 LEU 48 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2k46A16 LEU 48 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2k46A16 PRO 49 HA -0.02 0.08 0.23 -0.51 4.44 4.23 2k46A16 PRO 49 HB2 -0.02 -0.01 -0.05 -0.04 2.28 2.16 2k46A16 PRO 49 HB3 -0.03 0.04 -0.04 -0.04 2.02 1.95 2k46A16 PRO 49 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.01 2k46A16 PRO 49 HG3 -0.03 0.17 0.03 -0.04 2.03 2.16 2k46A16 PRO 49 HD2 -0.02 0.07 0.14 -0.04 3.68 3.83 2k46A16 PRO 49 HD3 -0.03 -0.10 0.16 -0.04 3.65 3.64 2k46A16 ILE 50 H -0.00 0.16 0.03 -0.55 8.25 7.89 2k46A16 ILE 50 HA 0.02 -0.05 0.46 -0.75 4.18 3.86 2k46A16 ILE 50 HB 0.03 0.07 -0.00 -0.04 1.89 1.96 2k46A16 ILE 50 HG12 0.06 -0.13 -0.33 -0.04 1.49 1.06 2k46A16 ILE 50 HG13 0.05 0.06 -0.08 -0.04 1.21 1.20 2k46A16 ILE 50 HG23 0.08 -0.08 -0.34 -0.04 0.93 0.55 2k46A16 ILE 50 HD13 0.09 0.03 -0.27 -0.04 0.88 0.69 2k46A16 LEU 51 H 0.01 0.13 0.27 -0.55 8.37 8.23 2k46A16 LEU 51 HA -0.01 0.12 0.33 -0.75 4.35 4.03 2k46A16 LEU 51 HB2 0.01 -0.09 0.21 -0.04 1.64 1.73 2k46A16 LEU 51 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 2k46A16 LEU 51 HG -0.00 0.09 0.10 -0.04 1.64 1.78 2k46A16 LEU 51 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.94 2k46A16 LEU 51 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 2k46A16 ARG 52 H 0.03 -0.01 -0.12 -0.55 8.46 7.81 2k46A16 ARG 52 HA 0.01 0.09 0.33 -0.75 4.34 4.01 2k46A16 ARG 52 HB2 0.09 -0.02 -0.01 -0.04 1.90 1.92 2k46A16 ARG 52 HB3 0.07 0.04 0.13 -0.04 1.80 2.00 2k46A16 ARG 52 HG2 0.04 -0.13 0.11 -0.04 1.67 1.65 2k46A16 ARG 52 HG3 0.06 0.08 0.10 -0.04 1.67 1.87 2k46A16 ARG 52 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 2k46A16 ARG 52 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 2k46A16 SER 53 H -0.04 0.41 -0.99 -0.55 8.46 7.29 2k46A16 SER 53 HA -0.25 0.08 0.85 -0.75 4.49 4.42 2k46A16 SER 53 HB2 -0.24 -0.04 -0.26 -0.04 3.95 3.37 2k46A16 SER 53 HB3 -0.12 0.06 -0.09 -0.04 3.93 3.74 2k46A16 ASN 54 H -0.21 0.05 0.03 -0.55 8.53 7.84 2k46A16 ASN 54 HA -0.08 0.23 0.45 -0.75 4.76 4.60 2k46A16 ASN 54 HB2 -0.07 0.10 0.10 -0.04 2.88 2.97 2k46A16 ASN 54 HB3 -0.12 0.03 0.11 -0.04 2.79 2.77 2k46A16 ASN 54 HD21 -0.17 0.13 0.05 -0.04 7.03 7.00 2k46A16 ASN 54 HD22 -0.10 -0.10 0.05 -0.04 7.74 7.55 2k46A16 PRO 55 HA -0.04 0.13 0.27 -0.51 4.44 4.29 2k46A16 PRO 55 HB2 -0.03 -0.09 0.14 -0.04 2.28 2.26 2k46A16 PRO 55 HB3 -0.03 0.08 0.07 -0.04 2.02 2.11 2k46A16 PRO 55 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 2k46A16 PRO 55 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 2k46A16 PRO 55 HD2 -0.05 0.06 0.19 -0.04 3.68 3.84 2k46A16 PRO 55 HD3 -0.05 0.22 0.21 -0.04 3.65 3.99 2k46A16 GLU 56 H -0.03 0.13 -0.11 -0.55 8.60 8.04 2k46A16 GLU 56 HA 0.06 0.16 0.49 -0.75 4.29 4.25 2k46A16 GLU 56 HB2 0.13 0.09 0.05 -0.04 2.09 2.32 2k46A16 GLU 56 HB3 0.02 0.07 0.11 -0.04 1.99 2.14 2k46A16 GLU 56 HG2 -0.04 -0.04 0.09 -0.04 2.34 2.31 2k46A16 GLU 56 HG3 0.01 -0.09 0.08 -0.04 2.34 2.30 2k46A16 ASP 57 H -0.07 0.11 -0.08 -0.55 8.40 7.81 2k46A16 ASP 57 HA -0.09 0.05 0.34 -0.75 4.63 4.18 2k46A16 ASP 57 HB2 -0.17 -0.02 0.14 -0.04 2.71 2.62 2k46A16 ASP 57 HB3 -0.16 -0.08 0.15 -0.04 2.70 2.57 2k46A16 GLN 58 H -0.13 0.11 -1.15 -0.55 8.47 6.75 2k46A16 GLN 58 HA -0.12 0.03 0.39 -0.75 4.36 3.91 2k46A16 GLN 58 HB2 -0.09 0.18 -0.47 -0.04 2.15 1.73 2k46A16 GLN 58 HB3 -0.07 0.23 -0.02 -0.04 2.02 2.12 2k46A16 GLN 58 HG2 -0.02 -0.10 -0.17 -0.04 2.40 2.07 2k46A16 GLN 58 HG3 -0.03 -0.04 -0.12 -0.04 2.39 2.15 2k46A16 GLN 58 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.79 2k46A16 GLN 58 HE22 -0.03 0.06 -0.03 -0.04 7.69 7.65 2k46A16 VAL 59 H -0.11 0.42 -0.05 -0.55 8.24 7.95 2k46A16 VAL 59 HA -0.06 0.01 0.31 -0.75 4.13 3.65 2k46A16 VAL 59 HB -0.04 -0.07 0.04 -0.04 2.12 2.01 2k46A16 VAL 59 HG13 -0.02 0.03 0.16 -0.04 0.97 1.10 2k46A16 VAL 59 HG23 -0.27 0.03 -0.11 -0.04 0.95 0.56 2k46A16 LEU 60 H -0.41 0.25 -0.43 -0.55 8.37 7.23 2k46A16 LEU 60 HA -0.18 0.03 0.28 -0.75 4.35 3.73 2k46A16 LEU 60 HB2 -0.66 -0.07 -0.05 -0.04 1.64 0.82 2k46A16 LEU 60 HB3 -0.10 0.02 0.05 -0.04 1.64 1.57 2k46A16 LEU 60 HG -0.03 0.12 -0.31 -0.04 1.64 1.37 2k46A16 LEU 60 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 2k46A16 LEU 60 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.84 2k46A16 TYR 61 H 0.20 0.43 -0.14 -0.55 8.29 8.24 2k46A16 TYR 61 HA -0.07 -0.05 0.25 -0.75 4.56 3.94 2k46A16 TYR 61 HB2 -0.05 0.09 0.11 -0.04 3.06 3.16 2k46A16 TYR 61 HB3 -0.02 -0.08 -0.04 -0.04 2.98 2.79 2k46A16 TYR 61 HD2 -0.03 -0.06 -0.03 -0.04 7.15 6.99 2k46A16 TYR 61 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 2k46A16 GLN 62 H 0.01 -0.04 -1.83 -0.55 8.47 6.06 2k46A16 GLN 62 HA 0.03 0.08 0.72 -0.75 4.36 4.43 2k46A16 GLN 62 HB2 0.03 -0.06 -0.17 -0.04 2.15 1.91 2k46A16 GLN 62 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.00 2k46A16 GLN 62 HG2 0.03 0.02 -0.07 -0.04 2.40 2.35 2k46A16 GLN 62 HG3 0.03 -0.00 -0.06 -0.04 2.39 2.32 2k46A16 GLN 62 HE21 -0.01 -0.08 -0.18 -0.04 6.97 6.67 2k46A16 GLN 62 HE22 -0.02 0.20 -0.16 -0.04 7.69 7.67 2k46A16 THR 63 H -0.00 0.05 0.02 -0.55 8.28 7.79 2k46A16 THR 63 HA 0.01 -0.16 0.34 -0.75 4.39 3.82 2k46A16 THR 63 HB 0.01 -0.17 -0.13 -0.04 4.32 3.98 2k46A16 THR 63 HG23 0.00 -0.05 -0.01 -0.04 1.22 1.12 2k46A16 GLU 64 H 0.03 0.00 0.10 -0.55 8.60 8.18 2k46A16 GLU 64 HA 0.02 0.41 1.10 -0.75 4.29 5.06 2k46A16 GLU 64 HB2 0.06 0.14 -0.04 -0.04 2.09 2.21 2k46A16 GLU 64 HB3 0.06 0.00 -0.19 -0.04 1.99 1.81 2k46A16 GLU 64 HG2 0.02 -0.01 -0.32 -0.04 2.34 1.99 2k46A16 GLU 64 HG3 0.08 0.07 -0.11 -0.04 2.34 2.33 2k46A16 ARG 65 H 0.04 0.37 0.19 -0.55 8.46 8.52 2k46A16 ARG 65 HA -0.10 0.05 0.96 -0.75 4.34 4.50 2k46A16 ARG 65 HB2 0.09 0.03 -0.05 -0.04 1.90 1.94 2k46A16 ARG 65 HB3 0.14 -0.04 0.21 -0.04 1.80 2.07 2k46A16 ARG 65 HG2 0.12 -0.09 0.25 -0.04 1.67 1.90 2k46A16 ARG 65 HG3 0.05 0.32 0.18 -0.04 1.67 2.18 2k46A16 ARG 65 HD2 0.15 0.10 0.10 -0.04 3.22 3.53 2k46A16 ARG 65 HD3 0.09 -0.17 0.04 -0.04 3.22 3.14 2k46A16 TYR 66 H 0.10 0.03 0.17 -0.55 8.29 8.04 2k46A16 TYR 66 HA 0.06 0.11 0.42 -0.75 4.56 4.39 2k46A16 TYR 66 HB2 0.01 -0.03 0.05 -0.04 3.06 3.05 2k46A16 TYR 66 HB3 0.00 0.01 0.18 -0.04 2.98 3.13 2k46A16 TYR 66 HD2 0.02 0.00 0.08 -0.04 7.15 7.21 2k46A16 TYR 66 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2k46A16 ASN 67 H 0.20 0.26 0.23 -0.55 8.53 8.66 2k46A16 ASN 67 HA 0.14 0.07 0.55 -0.75 4.76 4.77 2k46A16 ASN 67 HB2 0.32 -0.16 0.11 -0.04 2.88 3.12 2k46A16 ASN 67 HB3 0.22 0.22 -0.13 -0.04 2.79 3.06 2k46A16 ASN 67 HD21 0.13 0.11 -0.14 -0.04 7.03 7.08 2k46A16 ASN 67 HD22 0.12 0.01 -0.01 -0.04 7.74 7.81 2k46A16 GLU 68 H 0.23 0.06 0.01 -0.55 8.60 8.35 2k46A16 GLU 68 HA 0.06 0.18 0.71 -0.75 4.29 4.48 2k46A16 GLU 68 HB2 -0.17 0.07 -0.16 -0.04 2.09 1.78 2k46A16 GLU 68 HB3 -0.37 -0.10 0.09 -0.04 1.99 1.58 2k46A16 GLU 68 HG2 -0.08 0.02 0.03 -0.04 2.34 2.27 2k46A16 GLU 68 HG3 0.01 0.07 -0.05 -0.04 2.34 2.33 2k46A16 ASP 69 H 0.17 0.23 0.06 -0.55 8.40 8.30 2k46A16 ASP 69 HA 0.28 -0.06 0.55 -0.75 4.63 4.64 2k46A16 ASP 69 HB2 0.12 0.24 -0.01 -0.04 2.71 3.01 2k46A16 ASP 69 HB3 0.09 0.00 -0.02 -0.04 2.70 2.73 2k46A16 SER 70 H 0.02 -0.01 0.22 -0.55 8.46 8.15 2k46A16 SER 70 HA -0.20 0.16 0.56 -0.75 4.49 4.25 2k46A16 SER 70 HB2 -0.02 -0.05 -0.00 -0.04 3.95 3.84 2k46A16 SER 70 HB3 0.02 0.17 0.10 -0.04 3.93 4.17 2k46A16 PHE 71 H -0.90 0.42 0.31 -0.55 8.34 7.62 2k46A16 PHE 71 HA -0.27 0.14 0.52 -0.75 4.62 4.26 2k46A16 PHE 71 HB2 -0.23 0.00 0.04 -0.04 3.15 2.92 2k46A16 PHE 71 HB3 -0.16 0.20 0.00 -0.04 3.06 3.07 2k46A16 PHE 71 HD2 -0.08 0.10 -0.68 -0.04 7.28 6.59 2k46A16 PHE 71 HE2 0.18 0.04 -0.15 -0.04 7.38 7.41 2k46A16 PHE 71 HZ 0.19 -0.02 0.03 -0.04 7.32 7.48 2k46A16 GLY 72 H -0.13 0.28 0.19 -0.55 8.43 8.22 2k46A16 GLY 72 HA2 -0.44 0.06 0.66 -0.51 4.01 3.77 2k46A16 GLY 72 HA3 -0.23 0.18 0.40 -0.51 4.01 3.85 2k46A16 TYR 73 H 0.10 0.31 0.27 -0.55 8.29 8.42 2k46A16 TYR 73 HA 0.17 0.20 0.75 -0.75 4.56 4.93 2k46A16 TYR 73 HB2 0.19 -0.03 -0.02 -0.04 3.06 3.15 2k46A16 TYR 73 HB3 0.50 0.06 0.03 -0.04 2.98 3.53 2k46A16 TYR 73 HD2 0.30 0.04 -0.00 -0.04 7.15 7.45 2k46A16 TYR 73 HE2 0.21 -0.03 -0.04 -0.04 6.85 6.96 2k46A16 ASP 74 H 0.22 0.20 0.14 -0.55 8.40 8.41 2k46A16 ASP 74 HA -0.10 0.18 0.92 -0.75 4.63 4.87 2k46A16 ASP 74 HB2 0.06 0.02 0.13 -0.04 2.71 2.87 2k46A16 ASP 74 HB3 -0.04 0.03 -0.07 -0.04 2.70 2.59 2k46A16 ILE 75 H -0.29 0.60 0.20 -0.55 8.25 8.22 2k46A16 ILE 75 HA -1.04 0.24 0.91 -0.75 4.18 3.54 2k46A16 ILE 75 HB -0.31 -0.09 0.20 -0.04 1.89 1.65 2k46A16 ILE 75 HG12 -0.56 -0.03 -0.13 -0.04 1.49 0.73 2k46A16 ILE 75 HG13 -2.53 0.05 -0.25 -0.04 1.21 -1.57 2k46A16 ILE 75 HG23 -0.23 0.01 -0.25 -0.04 0.93 0.42 2k46A16 ILE 75 HD13 -0.40 0.00 -0.19 -0.04 0.88 0.25 2k46A16 PRO 76 HA 0.04 0.14 0.72 -0.51 4.44 4.82 2k46A16 PRO 76 HB2 0.06 0.05 0.00 -0.04 2.28 2.35 2k46A16 PRO 76 HB3 0.03 0.02 0.07 -0.04 2.02 2.09 2k46A16 PRO 76 HG2 0.09 0.04 0.15 -0.04 2.03 2.27 2k46A16 PRO 76 HG3 0.09 0.04 0.08 -0.04 2.03 2.20 2k46A16 PRO 76 HD2 -0.14 0.09 0.23 -0.04 3.68 3.83 2k46A16 PRO 76 HD3 -0.10 0.20 0.10 -0.04 3.65 3.81 2k46A16 ILE 77 H 0.24 0.31 0.23 -0.55 8.25 8.48 2k46A16 ILE 77 HA 0.01 0.19 0.92 -0.75 4.18 4.55 2k46A16 ILE 77 HB -0.49 -0.01 -0.06 -0.04 1.89 1.28 2k46A16 ILE 77 HG12 -0.05 0.09 -0.24 -0.04 1.49 1.25 2k46A16 ILE 77 HG13 -0.00 0.01 -0.34 -0.04 1.21 0.83 2k46A16 ILE 77 HG23 -0.46 -0.02 -0.04 -0.04 0.93 0.38 2k46A16 ILE 77 HD13 -0.42 -0.01 -0.14 -0.04 0.88 0.27 2k46A16 LYS 78 H -0.02 0.05 0.18 -0.55 8.42 8.07 2k46A16 LYS 78 HA -0.04 0.19 0.75 -0.75 4.32 4.46 2k46A16 LYS 78 HB2 0.03 0.01 -0.02 -0.04 1.87 1.85 2k46A16 LYS 78 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 2k46A16 LYS 78 HG2 0.05 0.09 -0.10 -0.04 1.46 1.46 2k46A16 LYS 78 HG3 0.05 -0.06 -0.56 -0.04 1.46 0.84 2k46A16 LYS 78 HD2 0.04 0.01 -0.06 -0.04 1.69 1.63 2k46A16 LYS 78 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 2k46A16 LYS 78 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 2k46A16 LYS 78 HE3 0.05 0.01 -0.06 -0.04 2.99 2.95 2k46A16 GLU 79 H -0.04 -0.05 0.16 -0.55 8.60 8.13 2k46A16 GLU 79 HA -0.00 0.22 0.93 -0.75 4.29 4.69 2k46A16 GLU 79 HB2 0.16 -0.04 0.04 -0.04 2.09 2.22 2k46A16 GLU 79 HB3 0.09 0.10 0.10 -0.04 1.99 2.23 2k46A16 GLU 79 HG2 0.04 -0.05 -0.30 -0.04 2.34 1.99 2k46A16 GLU 79 HG3 0.04 0.06 -0.02 -0.04 2.34 2.38 2k46A16 GLU 80 H 0.04 0.17 0.17 -0.55 8.60 8.43 2k46A16 GLU 80 HA 0.02 0.19 0.90 -0.75 4.29 4.64 2k46A16 GLU 80 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.11 2k46A16 GLU 80 HB3 -0.00 0.34 0.19 -0.04 1.99 2.47 2k46A16 GLU 80 HG2 -0.07 -0.23 -0.27 -0.04 2.34 1.72 2k46A16 GLU 80 HG3 -0.14 0.14 -0.45 -0.04 2.34 1.86 2k46A16 GLY 81 H 0.08 0.51 0.37 -0.55 8.43 8.85 2k46A16 GLY 81 HA2 0.04 0.05 0.39 -0.51 4.01 3.97 2k46A16 GLY 81 HA3 0.04 0.17 0.91 -0.51 4.01 4.62 2k46A16 GLU 82 H -0.02 0.31 0.21 -0.55 8.60 8.56 2k46A16 GLU 82 HA 0.08 0.39 1.26 -0.75 4.29 5.26 2k46A16 GLU 82 HB2 -0.02 0.28 0.13 -0.04 2.09 2.44 2k46A16 GLU 82 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 2k46A16 GLU 82 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 2k46A16 GLU 82 HG3 -0.00 -0.00 0.07 -0.04 2.34 2.36 2k46A16 TYR 83 H 0.24 0.31 0.06 -0.55 8.29 8.35 2k46A16 TYR 83 HA -0.04 0.06 0.89 -0.75 4.56 4.72 2k46A16 TYR 83 HB2 -0.04 -0.04 0.03 -0.04 3.06 2.97 2k46A16 TYR 83 HB3 -0.03 0.07 -0.10 -0.04 2.98 2.89 2k46A16 TYR 83 HD2 -0.03 0.00 -0.32 -0.04 7.15 6.76 2k46A16 TYR 83 HE2 -0.05 -0.02 -0.37 -0.04 6.85 6.38 2k46A16 VAL 84 H -0.05 0.43 0.13 -0.55 8.24 8.20 2k46A16 VAL 84 HA -0.02 0.21 0.94 -0.75 4.13 4.50 2k46A16 VAL 84 HB -0.11 0.05 -0.05 -0.04 2.12 1.98 2k46A16 VAL 84 HG13 -0.07 0.01 -0.24 -0.04 0.97 0.62 2k46A16 VAL 84 HG23 -0.04 -0.01 -0.61 -0.04 0.95 0.25 2k46A16 LEU 85 H -0.02 0.48 0.10 -0.55 8.37 8.38 2k46A16 LEU 85 HA -0.08 0.13 0.87 -0.75 4.35 4.52 2k46A16 LEU 85 HB2 0.02 0.03 0.03 -0.04 1.64 1.67 2k46A16 LEU 85 HB3 0.00 -0.02 0.16 -0.04 1.64 1.74 2k46A16 LEU 85 HG 0.04 0.03 -0.11 -0.04 1.64 1.56 2k46A16 LEU 85 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 2k46A16 LEU 85 HD23 0.03 -0.01 -0.21 -0.04 0.89 0.66 2k46A16 VAL 86 H -0.29 0.53 0.40 -0.55 8.24 8.32 2k46A16 VAL 86 HA -0.10 0.26 0.99 -0.75 4.13 4.52 2k46A16 VAL 86 HB -0.50 0.06 0.15 -0.04 2.12 1.78 2k46A16 VAL 86 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.83 2k46A16 VAL 86 HG23 -0.22 -0.01 -0.12 -0.04 0.95 0.56 2k46A16 LEU 87 H -0.10 0.43 0.24 -0.55 8.37 8.39 2k46A16 LEU 87 HA -0.12 0.29 0.58 -0.75 4.35 4.35 2k46A16 LEU 87 HB2 -0.35 -0.05 -0.21 -0.04 1.64 0.99 2k46A16 LEU 87 HB3 -0.12 -0.03 -0.29 -0.04 1.64 1.15 2k46A16 LEU 87 HG -0.40 -0.02 -0.21 -0.04 1.64 0.97 2k46A16 LEU 87 HD13 -0.15 -0.02 -0.15 -0.04 0.93 0.57 2k46A16 LEU 87 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 2k46A16 LYS 88 H -0.28 0.35 0.06 -0.55 8.42 8.00 2k46A16 LYS 88 HA -0.19 0.33 1.11 -0.75 4.32 4.82 2k46A16 LYS 88 HB2 -0.33 0.02 0.12 -0.04 1.87 1.64 2k46A16 LYS 88 HB3 -0.19 0.09 0.09 -0.04 1.79 1.74 2k46A16 LYS 88 HG2 -1.82 -0.03 -0.01 -0.04 1.46 -0.44 2k46A16 LYS 88 HG3 -0.47 0.03 -0.06 -0.04 1.46 0.92 2k46A16 LYS 88 HD2 -0.28 -0.27 -0.26 -0.04 1.69 0.84 2k46A16 LYS 88 HD3 -0.48 0.11 0.01 -0.04 1.68 1.27 2k46A16 LYS 88 HE2 -0.87 -0.02 -0.07 -0.04 2.99 1.99 2k46A16 LYS 88 HE3 -0.25 0.01 -0.12 -0.04 2.99 2.59 2k46A16 PHE 89 H 0.02 0.29 0.14 -0.55 8.34 8.24 2k46A16 PHE 89 HA -0.06 0.27 0.95 -0.75 4.62 5.03 2k46A16 PHE 89 HB2 -0.07 -0.08 0.04 -0.04 3.15 2.99 2k46A16 PHE 89 HB3 0.05 -0.00 -0.06 -0.04 3.06 3.01 2k46A16 PHE 89 HD2 -0.14 0.20 0.01 -0.04 7.28 7.31 2k46A16 PHE 89 HE2 -0.22 -0.03 -0.10 -0.04 7.38 7.00 2k46A16 PHE 89 HZ -0.20 -0.03 -0.07 -0.04 7.32 6.98 2k46A16 ALA 90 H 0.20 0.49 0.19 -0.55 8.40 8.73 2k46A16 ALA 90 HA 0.15 0.12 0.88 -0.75 4.34 4.74 2k46A16 ALA 90 HB3 0.09 0.07 -0.08 -0.04 1.41 1.45 2k46A16 GLU 91 H 0.15 0.10 0.09 -0.55 8.60 8.39 2k46A16 GLU 91 HA 0.16 0.29 1.08 -0.75 4.29 5.07 2k46A16 GLU 91 HB2 0.20 -0.03 -0.00 -0.04 2.09 2.22 2k46A16 GLU 91 HB3 0.25 -0.15 0.20 -0.04 1.99 2.25 2k46A16 GLU 91 HG2 0.29 0.20 -0.12 -0.04 2.34 2.67 2k46A16 GLU 91 HG3 0.23 0.07 0.06 -0.04 2.34 2.66 2k46A16 VAL 92 H 0.23 0.01 0.17 -0.55 8.24 8.10 2k46A16 VAL 92 HA 0.19 -0.02 0.41 -0.75 4.13 3.96 2k46A16 VAL 92 HB 0.14 0.28 0.07 -0.04 2.12 2.57 2k46A16 VAL 92 HG13 0.07 0.02 0.06 -0.04 0.97 1.07 2k46A16 VAL 92 HG23 0.10 -0.04 -0.17 -0.04 0.95 0.80 2k46A16 TYR 93 H 0.12 0.11 0.09 -0.55 8.29 8.06 2k46A16 TYR 93 HA -0.09 0.01 0.39 -0.75 4.56 4.11 2k46A16 TYR 93 HB2 -0.04 0.02 -0.27 -0.04 3.06 2.73 2k46A16 TYR 93 HB3 -0.21 0.07 0.36 -0.04 2.98 3.15 2k46A16 TYR 93 HD2 -0.29 0.02 -0.15 -0.04 7.15 6.69 2k46A16 TYR 93 HE2 -0.16 -0.01 -0.02 -0.04 6.85 6.62 2k46A16 PHE 94 H 0.28 0.49 -0.11 -0.55 8.34 8.44 2k46A16 PHE 94 HA 0.03 0.14 0.60 -0.75 4.62 4.63 2k46A16 PHE 94 HB2 -0.03 0.03 0.03 -0.04 3.15 3.13 2k46A16 PHE 94 HB3 -0.12 -0.06 0.01 -0.04 3.06 2.85 2k46A16 PHE 94 HD2 -0.05 0.06 0.03 -0.04 7.28 7.28 2k46A16 PHE 94 HE2 -0.19 0.02 -0.01 -0.04 7.38 7.16 2k46A16 PHE 94 HZ -0.28 -0.00 -0.01 -0.04 7.32 6.98 2k46A16 ALA 95 H -0.05 0.17 0.03 -0.55 8.40 8.00 2k46A16 ALA 95 HA -1.82 0.18 0.85 -0.75 4.34 2.79 2k46A16 ALA 95 HB3 -0.13 0.02 0.03 -0.04 1.41 1.29 2k46A16 GLN 96 H -1.01 0.24 0.00 -0.55 8.47 7.15 2k46A16 GLN 96 HA -0.21 0.19 0.74 -0.75 4.36 4.33 2k46A16 GLN 96 HB2 -0.20 -0.06 -0.06 -0.04 2.15 1.79 2k46A16 GLN 96 HB3 -0.15 -0.05 -0.08 -0.04 2.02 1.70 2k46A16 GLN 96 HG2 -0.11 0.05 0.07 -0.04 2.40 2.37 2k46A16 GLN 96 HG3 -0.13 0.12 -0.25 -0.04 2.39 2.09 2k46A16 GLN 96 HE21 -0.05 -0.08 -0.11 -0.04 6.97 6.69 2k46A16 GLN 96 HE22 -0.12 0.02 -0.05 -0.04 7.69 7.50 2k46A16 SER 97 H -0.03 0.28 0.12 -0.55 8.46 8.29 2k46A16 SER 97 HA 0.08 0.08 0.91 -0.75 4.49 4.80 2k46A16 SER 97 HB2 0.06 0.04 0.02 -0.04 3.95 4.03 2k46A16 SER 97 HB3 0.21 0.09 -0.19 -0.04 3.93 4.00 2k46A16 GLN 98 H 0.01 0.15 0.11 -0.55 8.47 8.20 2k46A16 GLN 98 HA -0.01 0.06 0.26 -0.75 4.36 3.91 2k46A16 GLN 98 HB2 -0.00 0.11 -0.22 -0.04 2.15 2.00 2k46A16 GLN 98 HB3 -0.01 0.04 0.20 -0.04 2.02 2.21 2k46A16 GLN 98 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 2k46A16 GLN 98 HG3 0.01 0.04 -0.02 -0.04 2.39 2.38 2k46A16 GLN 98 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2k46A16 GLN 98 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2k46A16 GLN 99 H -0.06 -0.18 -0.69 -0.55 8.47 7.00 2k46A16 GLN 99 HA -0.07 0.24 0.79 -0.75 4.36 4.57 2k46A16 GLN 99 HB2 -0.13 -0.14 -0.13 -0.04 2.15 1.71 2k46A16 GLN 99 HB3 -0.20 -0.00 -0.08 -0.04 2.02 1.70 2k46A16 GLN 99 HG2 -0.08 0.02 -0.01 -0.04 2.40 2.29 2k46A16 GLN 99 HG3 -0.06 0.24 -0.34 -0.04 2.39 2.19 2k46A16 GLN 99 HE21 -0.06 0.12 0.06 -0.04 6.97 7.06 2k46A16 GLN 99 HE22 -0.06 -0.01 0.04 -0.04 7.69 7.62 2k46A16 LYS 100 H -0.13 -0.00 -0.15 -0.55 8.42 7.59 2k46A16 LYS 100 HA -0.24 0.20 0.74 -0.75 4.32 4.28 2k46A16 LYS 100 HB2 -0.13 -0.04 0.13 -0.04 1.87 1.80 2k46A16 LYS 100 HB3 -0.24 0.06 0.05 -0.04 1.79 1.62 2k46A16 LYS 100 HG2 -0.24 0.04 -0.04 -0.04 1.46 1.17 2k46A16 LYS 100 HG3 -0.23 -0.04 -0.13 -0.04 1.46 1.02 2k46A16 LYS 100 HD2 -0.16 -0.04 -0.03 -0.04 1.69 1.42 2k46A16 LYS 100 HD3 -0.14 0.05 -0.01 -0.04 1.68 1.54 2k46A16 LYS 100 HE2 -0.33 0.00 -0.03 -0.04 2.99 2.59 2k46A16 LYS 100 HE3 -0.27 0.01 -0.06 -0.04 2.99 2.63 2k46A16 VAL 101 H -0.14 0.36 -0.03 -0.55 8.24 7.89 2k46A16 VAL 101 HA -0.19 0.20 0.46 -0.75 4.13 3.84 2k46A16 VAL 101 HB -0.06 0.01 -0.18 -0.04 2.12 1.85 2k46A16 VAL 101 HG13 -0.03 0.03 -0.38 -0.04 0.97 0.55 2k46A16 VAL 101 HG23 -0.07 0.03 -0.25 -0.04 0.95 0.61 2k46A16 PHE 102 H -0.01 0.09 -0.12 -0.55 8.34 7.75 2k46A16 PHE 102 HA -0.03 0.23 0.86 -0.75 4.62 4.92 2k46A16 PHE 102 HB2 -0.13 0.05 0.09 -0.04 3.15 3.12 2k46A16 PHE 102 HB3 -0.08 0.02 0.15 -0.04 3.06 3.11 2k46A16 PHE 102 HD2 -0.06 0.08 0.07 -0.04 7.28 7.33 2k46A16 PHE 102 HE2 0.00 -0.10 -0.09 -0.04 7.38 7.16 2k46A16 PHE 102 HZ -0.01 0.18 -0.08 -0.04 7.32 7.37 2k46A16 ASP 103 H 0.19 0.47 0.27 -0.55 8.40 8.78 2k46A16 ASP 103 HA 0.06 0.16 1.19 -0.75 4.63 5.28 2k46A16 ASP 103 HB2 0.05 -0.08 0.12 -0.04 2.71 2.75 2k46A16 ASP 103 HB3 0.03 0.00 0.01 -0.04 2.70 2.71 2k46A16 VAL 104 H 0.06 0.30 0.18 -0.55 8.24 8.23 2k46A16 VAL 104 HA 0.14 0.25 1.05 -0.75 4.13 4.82 2k46A16 VAL 104 HB 0.08 0.08 0.13 -0.04 2.12 2.37 2k46A16 VAL 104 HG13 0.14 -0.03 -0.18 -0.04 0.97 0.87 2k46A16 VAL 104 HG23 0.12 0.03 -0.11 -0.04 0.95 0.95 2k46A16 ARG 105 H 0.11 0.69 0.32 -0.55 8.46 9.03 2k46A16 ARG 105 HA 0.07 0.31 0.76 -0.75 4.34 4.73 2k46A16 ARG 105 HB2 0.01 -0.13 -0.25 -0.04 1.90 1.50 2k46A16 ARG 105 HB3 0.02 -0.04 -0.63 -0.04 1.80 1.11 2k46A16 ARG 105 HG2 0.02 -0.08 -0.42 -0.04 1.67 1.15 2k46A16 ARG 105 HG3 0.02 0.34 -0.05 -0.04 1.67 1.94 2k46A16 ARG 105 HD2 -0.04 -0.03 -0.20 -0.04 3.22 2.92 2k46A16 ARG 105 HD3 -0.03 0.05 -0.23 -0.04 3.22 2.97 2k46A16 VAL 106 H 0.10 0.70 0.26 -0.55 8.24 8.75 2k46A16 VAL 106 HA 0.06 0.17 0.94 -0.75 4.13 4.55 2k46A16 VAL 106 HB 0.05 0.01 -0.04 -0.04 2.12 2.10 2k46A16 VAL 106 HG13 0.07 0.00 -0.18 -0.04 0.97 0.82 2k46A16 VAL 106 HG23 0.07 0.07 0.05 -0.04 0.95 1.10 2k46A16 ASN 107 H 0.03 0.37 0.10 -0.55 8.53 8.48 2k46A16 ASN 107 HA -0.01 -0.12 0.48 -0.75 4.76 4.36 2k46A16 ASN 107 HB2 0.07 -0.09 -0.10 -0.04 2.88 2.72 2k46A16 ASN 107 HB3 0.19 0.17 0.15 -0.04 2.79 3.26 2k46A16 ASN 107 HD21 -0.08 -0.02 0.16 -0.04 7.03 7.05 2k46A16 ASN 107 HD22 -0.01 0.03 0.27 -0.04 7.74 7.99 2k46A16 GLY 108 H -0.00 0.08 -0.51 -0.55 8.43 7.45 2k46A16 GLY 108 HA2 -0.08 -0.03 0.15 -0.51 4.01 3.53 2k46A16 GLY 108 HA3 -0.16 0.21 0.62 -0.51 4.01 4.16 2k46A16 HIS 109 H 0.07 0.01 -0.30 -0.55 8.41 7.65 2k46A16 HIS 109 HA 0.00 0.23 0.95 -0.75 4.63 5.06 2k46A16 HIS 109 HB2 0.01 0.21 0.18 -0.04 3.26 3.62 2k46A16 HIS 109 HB3 0.01 0.02 -0.04 -0.04 3.20 3.14 2k46A16 HIS 109 HD2 -0.00 0.07 -0.16 -0.04 6.97 6.83 2k46A16 HIS 109 HE1 -0.00 -0.00 -0.10 -0.04 7.75 7.60 2k46A16 THR 110 H 0.04 0.22 0.05 -0.55 8.28 8.05 2k46A16 THR 110 HA 0.05 0.16 0.48 -0.75 4.39 4.34 2k46A16 THR 110 HB 0.03 -0.02 -0.10 -0.04 4.32 4.19 2k46A16 THR 110 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2k46A16 VAL 111 H 0.07 0.44 0.47 -0.55 8.24 8.67 2k46A16 VAL 111 HA 0.04 0.21 0.92 -0.75 4.13 4.55 2k46A16 VAL 111 HB 0.06 -0.04 0.03 -0.04 2.12 2.13 2k46A16 VAL 111 HG13 0.03 0.00 0.01 -0.04 0.97 0.98 2k46A16 VAL 111 HG23 0.06 0.04 -0.01 -0.04 0.95 1.00 2k46A16 VAL 112 H 0.06 0.25 0.17 -0.55 8.24 8.17 2k46A16 VAL 112 HA 0.04 0.26 0.91 -0.75 4.13 4.59 2k46A16 VAL 112 HB 0.06 -0.07 0.18 -0.04 2.12 2.24 2k46A16 VAL 112 HG13 0.06 0.00 -0.09 -0.04 0.97 0.90 2k46A16 VAL 112 HG23 0.06 0.05 -0.19 -0.04 0.95 0.83 2k46A16 LYS 113 H 0.03 0.32 -0.11 -0.55 8.42 8.11 2k46A16 LYS 113 HA 0.03 0.10 1.13 -0.75 4.32 4.83 2k46A16 LYS 113 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 2k46A16 LYS 113 HB3 0.02 -0.06 -0.03 -0.04 1.79 1.69 2k46A16 LYS 113 HG2 0.02 -0.00 0.07 -0.04 1.46 1.50 2k46A16 LYS 113 HG3 0.01 0.04 0.15 -0.04 1.46 1.62 2k46A16 LYS 113 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 2k46A16 LYS 113 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2k46A16 LYS 113 HE2 0.03 -0.08 -0.22 -0.04 2.99 2.67 2k46A16 LYS 113 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 2k46A16 ASP 114 H 0.03 0.11 0.08 -0.55 8.40 8.08 2k46A16 ASP 114 HA -0.01 0.03 0.22 -0.75 4.63 4.12 2k46A16 ASP 114 HB2 -0.00 -0.06 0.18 -0.04 2.71 2.79 2k46A16 ASP 114 HB3 -0.00 0.28 0.44 -0.04 2.70 3.38 2k46A16 LEU 115 H 0.04 0.33 0.17 -0.55 8.37 8.37 2k46A16 LEU 115 HA 0.06 0.07 0.36 -0.75 4.35 4.08 2k46A16 LEU 115 HB2 -0.00 0.07 0.05 -0.04 1.64 1.71 2k46A16 LEU 115 HB3 0.01 -0.04 0.07 -0.04 1.64 1.65 2k46A16 LEU 115 HG -0.11 -0.06 -0.19 -0.04 1.64 1.25 2k46A16 LEU 115 HD13 0.14 0.01 -0.14 -0.04 0.93 0.89 2k46A16 LEU 115 HD23 -0.77 0.01 -0.07 -0.04 0.89 0.02 2k46A16 ASP 116 H 0.04 0.27 0.25 -0.55 8.40 8.42 2k46A16 ASP 116 HA 0.03 0.37 1.03 -0.75 4.63 5.30 2k46A16 ASP 116 HB2 0.01 -0.20 0.12 -0.04 2.71 2.60 2k46A16 ASP 116 HB3 -0.02 0.07 -0.08 -0.04 2.70 2.63 2k46A16 ILE 117 H 0.14 0.33 -0.00 -0.55 8.25 8.16 2k46A16 ILE 117 HA 0.07 0.06 0.28 -0.75 4.18 3.83 2k46A16 ILE 117 HB 0.17 -0.03 0.07 -0.04 1.89 2.07 2k46A16 ILE 117 HG12 0.11 -0.02 -0.08 -0.04 1.49 1.46 2k46A16 ILE 117 HG13 0.10 -0.00 0.01 -0.04 1.21 1.27 2k46A16 ILE 117 HG23 0.18 -0.00 -0.21 -0.04 0.93 0.85 2k46A16 ILE 117 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 2k46A16 PHE 118 H 0.22 0.14 -0.02 -0.55 8.34 8.12 2k46A16 PHE 118 HA -0.02 0.10 0.40 -0.75 4.62 4.35 2k46A16 PHE 118 HB2 0.02 -0.06 0.17 -0.04 3.15 3.24 2k46A16 PHE 118 HB3 -0.03 0.22 0.10 -0.04 3.06 3.31 2k46A16 PHE 118 HD2 -0.03 -0.10 -0.15 -0.04 7.28 6.96 2k46A16 PHE 118 HE2 -0.15 -0.05 -0.01 -0.04 7.38 7.13 2k46A16 PHE 118 HZ -0.44 -0.04 -0.01 -0.04 7.32 6.78 2k46A16 ASP 119 H 0.11 0.04 -0.29 -0.55 8.40 7.71 2k46A16 ASP 119 HA 0.03 0.08 0.42 -0.75 4.63 4.40 2k46A16 ASP 119 HB2 0.05 -0.38 0.21 -0.04 2.71 2.54 2k46A16 ASP 119 HB3 0.01 0.18 0.11 -0.04 2.70 2.96 2k46A16 ARG 120 H -0.10 0.28 -0.28 -0.55 8.46 7.81 2k46A16 ARG 120 HA -0.11 0.07 0.49 -0.75 4.34 4.03 2k46A16 ARG 120 HB2 -0.61 0.03 0.18 -0.04 1.90 1.46 2k46A16 ARG 120 HB3 -0.50 -0.02 0.02 -0.04 1.80 1.26 2k46A16 ARG 120 HG2 -0.09 0.21 0.04 -0.04 1.67 1.78 2k46A16 ARG 120 HG3 -0.19 -0.12 -0.10 -0.04 1.67 1.22 2k46A16 ARG 120 HD2 -0.04 0.04 -0.03 -0.04 3.22 3.15 2k46A16 ARG 120 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.11 2k46A16 VAL 121 H -0.21 0.36 0.06 -0.55 8.24 7.90 2k46A16 VAL 121 HA -0.09 0.12 0.61 -0.75 4.13 4.01 2k46A16 VAL 121 HB -0.05 -0.02 -0.17 -0.04 2.12 1.84 2k46A16 VAL 121 HG13 -0.04 -0.04 -0.26 -0.04 0.97 0.59 2k46A16 VAL 121 HG23 -0.11 0.07 -0.17 -0.04 0.95 0.70 2k46A16 GLY 122 H -0.31 0.17 -0.06 -0.55 8.43 7.68 2k46A16 GLY 122 HA2 -0.46 0.10 0.32 -0.51 4.01 3.47 2k46A16 GLY 122 HA3 -0.19 0.13 0.89 -0.51 4.01 4.33 2k46A16 HIS 123 H -0.06 0.28 -0.07 -0.55 8.41 8.01 2k46A16 HIS 123 HA -0.35 0.12 0.94 -0.75 4.63 4.59 2k46A16 HIS 123 HB2 -0.07 0.01 0.12 -0.04 3.26 3.29 2k46A16 HIS 123 HB3 -0.01 -0.01 -0.01 -0.04 3.20 3.12 2k46A16 HIS 123 HD2 0.15 -0.01 -0.03 -0.04 6.97 7.03 2k46A16 HIS 123 HE1 0.05 0.01 -0.07 -0.04 7.75 7.69 2k46A16 SER 124 H -0.01 0.12 0.08 -0.55 8.46 8.11 2k46A16 SER 124 HA 0.08 -0.06 0.34 -0.75 4.49 4.10 2k46A16 SER 124 HB2 0.05 0.19 0.03 -0.04 3.95 4.18 2k46A16 SER 124 HB3 0.05 0.03 0.17 -0.04 3.93 4.15 2k46A16 THR 125 H 0.04 0.04 0.18 -0.55 8.28 7.99 2k46A16 THR 125 HA 0.04 -0.18 0.37 -0.75 4.39 3.87 2k46A16 THR 125 HB 0.04 -0.14 0.17 -0.04 4.32 4.34 2k46A16 THR 125 HG23 0.01 0.09 -0.10 -0.04 1.22 1.19 2k46A16 ALA 126 H 0.08 0.06 0.13 -0.55 8.40 8.12 2k46A16 ALA 126 HA 0.12 0.26 0.95 -0.75 4.34 4.92 2k46A16 ALA 126 HB3 0.20 0.02 -0.09 -0.04 1.41 1.50 2k46A16 HIS 127 H 0.18 0.45 0.26 -0.55 8.41 8.76 2k46A16 HIS 127 HA 0.05 0.16 0.85 -0.75 4.63 4.94 2k46A16 HIS 127 HB2 0.08 0.01 0.08 -0.04 3.26 3.39 2k46A16 HIS 127 HB3 0.15 0.04 0.21 -0.04 3.20 3.55 2k46A16 HIS 127 HD2 0.08 -0.08 -0.07 -0.04 6.97 6.86 2k46A16 HIS 127 HE1 0.05 0.08 -0.04 -0.04 7.75 7.80 2k46A16 ASP 128 H 0.44 0.22 0.13 -0.55 8.40 8.64 2k46A16 ASP 128 HA -0.12 0.26 0.92 -0.75 4.63 4.93 2k46A16 ASP 128 HB2 -0.01 -0.00 -0.08 -0.04 2.71 2.58 2k46A16 ASP 128 HB3 0.02 0.06 -0.25 -0.04 2.70 2.48 2k46A16 GLU 129 H -0.14 0.50 0.27 -0.55 8.60 8.68 2k46A16 GLU 129 HA -0.03 0.19 1.00 -0.75 4.29 4.71 2k46A16 GLU 129 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.08 2k46A16 GLU 129 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 2k46A16 GLU 129 HG2 -0.05 0.08 -0.08 -0.04 2.34 2.25 2k46A16 GLU 129 HG3 -0.51 -0.08 -0.28 -0.04 2.34 1.42 2k46A16 ILE 130 H 0.00 0.21 0.18 -0.55 8.25 8.09 2k46A16 ILE 130 HA -0.04 0.29 0.98 -0.75 4.18 4.66 2k46A16 ILE 130 HB -0.00 0.01 0.06 -0.04 1.89 1.92 2k46A16 ILE 130 HG12 -0.03 0.03 -0.19 -0.04 1.49 1.26 2k46A16 ILE 130 HG13 -0.01 -0.08 -0.41 -0.04 1.21 0.67 2k46A16 ILE 130 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2k46A16 ILE 130 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 2k46A16 ILE 131 H -0.03 0.35 0.07 -0.55 8.25 8.10 2k46A16 ILE 131 HA 0.00 0.23 0.91 -0.75 4.18 4.57 2k46A16 ILE 131 HB 0.01 -0.07 0.19 -0.04 1.89 1.98 2k46A16 ILE 131 HG12 0.04 -0.06 -0.11 -0.04 1.49 1.32 2k46A16 ILE 131 HG13 0.02 0.16 -0.30 -0.04 1.21 1.05 2k46A16 ILE 131 HG23 0.02 0.02 -0.06 -0.04 0.93 0.86 2k46A16 ILE 131 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.57 2k46A16 PRO 132 HA -0.00 -0.00 0.50 -0.51 4.44 4.42 2k46A16 PRO 132 HB2 -0.00 0.05 0.02 -0.04 2.28 2.30 2k46A16 PRO 132 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 2k46A16 PRO 132 HG2 -0.00 0.07 0.03 -0.04 2.03 2.09 2k46A16 PRO 132 HG3 -0.01 -0.02 -0.01 -0.04 2.03 1.95 2k46A16 PRO 132 HD2 -0.00 0.13 0.17 -0.04 3.68 3.94 2k46A16 PRO 132 HD3 -0.00 0.15 -0.18 -0.04 3.65 3.57 2k46A16 ILE 133 H 0.03 0.23 0.22 -0.55 8.25 8.18 2k46A16 ILE 133 HA 0.00 0.23 1.00 -0.75 4.18 4.66 2k46A16 ILE 133 HB 0.07 -0.10 0.13 -0.04 1.89 1.95 2k46A16 ILE 133 HG12 0.01 0.00 -0.18 -0.04 1.49 1.28 2k46A16 ILE 133 HG13 0.02 0.16 -0.23 -0.04 1.21 1.12 2k46A16 ILE 133 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.80 2k46A16 ILE 133 HD13 0.03 -0.05 -0.11 -0.04 0.88 0.71 2k46A16 SER 134 H -0.01 0.49 0.27 -0.55 8.46 8.67 2k46A16 SER 134 HA 0.03 0.25 1.10 -0.75 4.49 5.13 2k46A16 SER 134 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 2k46A16 SER 134 HB3 0.00 0.01 -0.06 -0.04 3.93 3.84 2k46A16 ILE 135 H 0.03 0.60 0.34 -0.55 8.25 8.68 2k46A16 ILE 135 HA -0.05 0.50 1.20 -0.75 4.18 5.08 2k46A16 ILE 135 HB -0.15 -0.11 0.19 -0.04 1.89 1.78 2k46A16 ILE 135 HG12 -0.14 0.01 -0.11 -0.04 1.49 1.21 2k46A16 ILE 135 HG13 -0.10 -0.12 -0.15 -0.04 1.21 0.80 2k46A16 ILE 135 HG23 -0.23 -0.03 -0.22 -0.04 0.93 0.41 2k46A16 ILE 135 HD13 -0.68 0.01 -0.11 -0.04 0.88 0.06 2k46A16 LYS 136 H -0.03 0.59 0.31 -0.55 8.42 8.74 2k46A16 LYS 136 HA -0.02 0.07 0.78 -0.75 4.32 4.39 2k46A16 LYS 136 HB2 -0.01 0.04 -0.03 -0.04 1.87 1.84 2k46A16 LYS 136 HB3 -0.01 0.01 0.01 -0.04 1.79 1.77 2k46A16 LYS 136 HG2 -0.00 0.07 -0.00 -0.04 1.46 1.49 2k46A16 LYS 136 HG3 -0.00 -0.05 -0.64 -0.04 1.46 0.73 2k46A16 LYS 136 HD2 -0.00 0.01 -0.10 -0.04 1.69 1.56 2k46A16 LYS 136 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 2k46A16 LYS 136 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 2k46A16 LYS 136 HE3 0.00 -0.00 -0.11 -0.04 2.99 2.84 2k46A16 LYS 137 H -0.01 0.20 0.14 -0.55 8.42 8.19 2k46A16 LYS 137 HA -0.01 0.06 0.32 -0.75 4.32 3.95 2k46A16 LYS 137 HB2 -0.00 -0.02 -0.07 -0.04 1.87 1.74 2k46A16 LYS 137 HB3 0.00 0.17 0.00 -0.04 1.79 1.93 2k46A16 LYS 137 HG2 0.01 0.03 0.13 -0.04 1.46 1.59 2k46A16 LYS 137 HG3 0.00 0.00 0.11 -0.04 1.46 1.54 2k46A16 LYS 137 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2k46A16 LYS 137 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 2k46A16 LYS 137 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2k46A16 LYS 137 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2k46A16 GLY 138 H -0.04 -0.03 -0.47 -0.55 8.43 7.35 2k46A16 GLY 138 HA2 -0.07 0.01 0.15 -0.51 4.01 3.59 2k46A16 GLY 138 HA3 0.03 0.15 0.46 -0.51 4.01 4.14 2k46A16 LYS 139 H -0.01 0.17 -0.24 -0.55 8.42 7.79 2k46A16 LYS 139 HA 0.08 -0.09 1.10 -0.75 4.32 4.65 2k46A16 LYS 139 HB2 0.01 0.10 0.06 -0.04 1.87 2.00 2k46A16 LYS 139 HB3 0.02 -0.01 -0.07 -0.04 1.79 1.69 2k46A16 LYS 139 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.34 2k46A16 LYS 139 HG3 0.02 0.14 -0.35 -0.04 1.46 1.24 2k46A16 LYS 139 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 2k46A16 LYS 139 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 2k46A16 LYS 139 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2k46A16 LYS 139 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2k46A16 LEU 140 H 0.06 0.47 0.25 -0.55 8.37 8.59 2k46A16 LEU 140 HA -0.02 0.08 0.88 -0.75 4.35 4.54 2k46A16 LEU 140 HB2 0.13 -0.10 -0.08 -0.04 1.64 1.54 2k46A16 LEU 140 HB3 0.05 0.20 0.06 -0.04 1.64 1.90 2k46A16 LEU 140 HG -0.01 -0.05 -0.10 -0.04 1.64 1.43 2k46A16 LEU 140 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.86 2k46A16 LEU 140 HD23 -0.06 0.00 -0.36 -0.04 0.89 0.44 2k46A16 SER 141 H -0.03 0.28 0.15 -0.55 8.46 8.31 2k46A16 SER 141 HA -0.07 0.27 1.07 -0.75 4.49 5.01 2k46A16 SER 141 HB2 -0.02 -0.03 -0.05 -0.04 3.95 3.81 2k46A16 SER 141 HB3 -0.02 -0.00 0.24 -0.04 3.93 4.11 2k46A16 VAL 142 H -0.17 0.57 0.16 -0.55 8.24 8.25 2k46A16 VAL 142 HA -0.06 0.15 0.92 -0.75 4.13 4.39 2k46A16 VAL 142 HB -0.17 0.00 -0.03 -0.04 2.12 1.88 2k46A16 VAL 142 HG13 -0.48 0.03 0.09 -0.04 0.97 0.56 2k46A16 VAL 142 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 2k46A16 GLN 143 H -0.03 0.30 0.14 -0.55 8.47 8.33 2k46A16 GLN 143 HA -0.01 0.06 0.40 -0.75 4.36 4.05 2k46A16 GLN 143 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 2k46A16 GLN 143 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 2k46A16 GLN 143 HG2 -0.01 -0.04 -0.16 -0.04 2.40 2.15 2k46A16 GLN 143 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 2k46A16 GLN 143 HE21 0.00 -0.01 0.08 -0.04 6.97 7.00 2k46A16 GLN 143 HE22 0.00 0.00 0.05 -0.04 7.69 7.71 2k46A16 GLY 144 H -0.03 0.34 0.46 -0.55 8.43 8.65 2k46A16 GLY 144 HA2 -0.02 0.17 0.74 -0.51 4.01 4.40 2k46A16 GLY 144 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 2k46A16 GLU 145 H -0.06 0.52 0.14 -0.55 8.60 8.65 2k46A16 GLU 145 HA -0.02 0.18 1.01 -0.75 4.29 4.70 2k46A16 GLU 145 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.04 2k46A16 GLU 145 HB3 -0.13 -0.01 0.10 -0.04 1.99 1.91 2k46A16 GLU 145 HG2 0.10 -0.01 0.00 -0.04 2.34 2.39 2k46A16 GLU 145 HG3 0.03 0.12 -0.06 -0.04 2.34 2.38 2k46A16 VAL 146 H -0.01 0.17 0.18 -0.55 8.24 8.03 2k46A16 VAL 146 HA -0.04 0.21 1.01 -0.75 4.13 4.56 2k46A16 VAL 146 HB -0.01 0.01 -0.04 -0.04 2.12 2.03 2k46A16 VAL 146 HG13 0.00 -0.00 0.05 -0.04 0.97 0.98 2k46A16 VAL 146 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.78 2k46A16 SER 147 H -0.01 0.71 0.30 -0.55 8.46 8.91 2k46A16 SER 147 HA 0.05 0.02 0.65 -0.75 4.49 4.46 2k46A16 SER 147 HB2 0.22 0.04 -0.22 -0.04 3.95 3.95 2k46A16 SER 147 HB3 0.18 -0.02 0.00 -0.04 3.93 4.06 2k46A16 THR 148 H 0.03 0.13 0.15 -0.55 8.28 8.04 2k46A16 THR 148 HA 0.05 -0.06 0.53 -0.75 4.39 4.16 2k46A16 THR 148 HB 0.03 0.14 0.09 -0.04 4.32 4.54 2k46A16 THR 148 HG23 0.02 -0.00 0.07 -0.04 1.22 1.27 2k46A16 PHE 149 H 0.16 0.33 0.39 -0.55 8.34 8.67 2k46A16 PHE 149 HA -0.03 0.08 0.57 -0.75 4.62 4.49 2k46A16 PHE 149 HB2 -0.07 -0.06 -0.20 -0.04 3.15 2.78 2k46A16 PHE 149 HB3 -0.05 0.24 -0.10 -0.04 3.06 3.12 2k46A16 PHE 149 HD2 -0.07 0.02 -0.18 -0.04 7.28 7.01 2k46A16 PHE 149 HE2 -0.08 0.01 -0.22 -0.04 7.38 7.05 2k46A16 PHE 149 HZ -0.07 0.13 -0.33 -0.04 7.32 7.01 2k46A16 THR 150 H -0.45 0.23 0.13 -0.55 8.28 7.64 2k46A16 THR 150 HA -0.28 0.20 0.97 -0.75 4.39 4.52 2k46A16 THR 150 HB -0.14 0.04 -0.02 -0.04 4.32 4.16 2k46A16 THR 150 HG23 -0.18 0.02 0.18 -0.04 1.22 1.20 2k46A16 GLY 151 H -0.49 0.28 -0.03 -0.55 8.43 7.64 2k46A16 GLY 151 HA2 -0.09 0.05 0.38 -0.51 4.01 3.83 2k46A16 GLY 151 HA3 -0.19 0.06 0.33 -0.51 4.01 3.70 2k46A16 LYS 152 H -0.64 0.66 -0.46 -0.55 8.42 7.43 2k46A16 LYS 152 HA 0.08 0.04 0.72 -0.75 4.32 4.41 2k46A16 LYS 152 HB2 -0.05 0.06 -0.18 -0.04 1.87 1.65 2k46A16 LYS 152 HB3 -0.13 -0.01 -0.22 -0.04 1.79 1.39 2k46A16 LYS 152 HG2 -0.11 0.17 -0.09 -0.04 1.46 1.39 2k46A16 LYS 152 HG3 -0.10 -0.09 -0.27 -0.04 1.46 0.96 2k46A16 LYS 152 HD2 -0.12 -0.04 -0.66 -0.04 1.69 0.84 2k46A16 LYS 152 HD3 -0.09 0.01 -0.46 -0.04 1.68 1.10 2k46A16 LYS 152 HE2 -0.07 -0.03 -0.15 -0.04 2.99 2.70 2k46A16 LYS 152 HE3 -0.06 -0.01 -0.14 -0.04 2.99 2.74 2k46A16 LEU 153 H 0.01 0.77 0.29 -0.55 8.37 8.89 2k46A16 LEU 153 HA 0.00 0.09 0.79 -0.75 4.35 4.47 2k46A16 LEU 153 HB2 -0.00 0.08 0.07 -0.04 1.64 1.75 2k46A16 LEU 153 HB3 -0.08 -0.05 -0.01 -0.04 1.64 1.46 2k46A16 LEU 153 HG 0.05 0.04 -0.06 -0.04 1.64 1.63 2k46A16 LEU 153 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.74 2k46A16 LEU 153 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.69 2k46A16 SER 154 H -0.03 0.09 0.23 -0.55 8.46 8.21 2k46A16 SER 154 HA -0.06 0.39 1.04 -0.75 4.49 5.11 2k46A16 SER 154 HB2 -0.07 0.11 -0.10 -0.04 3.95 3.85 2k46A16 SER 154 HB3 -0.04 -0.13 0.04 -0.04 3.93 3.75 2k46A16 VAL 155 H 0.04 0.46 0.16 -0.55 8.24 8.35 2k46A16 VAL 155 HA 0.09 0.31 0.99 -0.75 4.13 4.76 2k46A16 VAL 155 HB 0.33 -0.10 0.23 -0.04 2.12 2.53 2k46A16 VAL 155 HG13 0.27 0.02 -0.11 -0.04 0.97 1.10 2k46A16 VAL 155 HG23 0.09 -0.01 -0.08 -0.04 0.95 0.91 2k46A16 GLU 156 H 0.04 0.32 0.20 -0.55 8.60 8.61 2k46A16 GLU 156 HA -0.21 0.21 0.81 -0.75 4.29 4.35 2k46A16 GLU 156 HB2 -0.05 -0.07 -0.03 -0.04 2.09 1.90 2k46A16 GLU 156 HB3 -0.13 0.03 -0.16 -0.04 1.99 1.69 2k46A16 GLU 156 HG2 -0.13 0.03 -0.26 -0.04 2.34 1.94 2k46A16 GLU 156 HG3 -0.07 -0.06 -0.44 -0.04 2.34 1.73 2k46A16 PHE 157 H -0.73 0.48 0.27 -0.55 8.34 7.80 2k46A16 PHE 157 HA -0.06 0.19 0.92 -0.75 4.62 4.92 2k46A16 PHE 157 HB2 -0.14 0.05 0.14 -0.04 3.15 3.16 2k46A16 PHE 157 HB3 -0.01 -0.02 0.06 -0.04 3.06 3.04 2k46A16 PHE 157 HD2 -0.23 -0.05 -0.13 -0.04 7.28 6.83 2k46A16 PHE 157 HE2 -0.78 -0.09 -0.02 -0.04 7.38 6.46 2k46A16 PHE 157 HZ -0.21 -0.04 -0.10 -0.04 7.32 6.92 2k46A16 VAL 158 H 0.07 0.39 0.24 -0.55 8.24 8.39 2k46A16 VAL 158 HA -0.06 0.02 1.07 -0.75 4.13 4.40 2k46A16 VAL 158 HB 0.01 0.02 0.03 -0.04 2.12 2.14 2k46A16 VAL 158 HG13 -0.02 0.06 0.03 -0.04 0.97 1.00 2k46A16 VAL 158 HG23 -0.05 0.00 -0.17 -0.04 0.95 0.70 2k46A16 LYS 159 H 0.04 0.03 0.20 -0.55 8.42 8.14 2k46A16 LYS 159 HA 0.29 0.01 0.37 -0.75 4.32 4.23 2k46A16 LYS 159 HB2 0.18 0.01 -0.18 -0.04 1.87 1.84 2k46A16 LYS 159 HB3 0.13 -0.04 0.12 -0.04 1.79 1.96 2k46A16 LYS 159 HG2 0.03 -0.10 0.04 -0.04 1.46 1.39 2k46A16 LYS 159 HG3 -0.00 0.04 -0.47 -0.04 1.46 0.98 2k46A16 LYS 159 HD2 0.06 0.11 -0.13 -0.04 1.69 1.69 2k46A16 LYS 159 HD3 0.08 -0.01 0.08 -0.04 1.68 1.79 2k46A16 LYS 159 HE2 -0.08 0.07 -0.13 -0.04 2.99 2.81 2k46A16 LYS 159 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2k46A16 GLY 160 H 0.44 0.07 0.11 -0.55 8.43 8.50 2k46A16 GLY 160 HA2 -0.13 0.15 0.75 -0.51 4.01 4.26 2k46A16 GLY 160 HA3 -0.22 0.40 0.44 -0.51 4.01 4.12 2k46A16 TYR 161 H 0.11 -0.13 -0.04 -0.55 8.29 7.68 2k46A16 TYR 161 HA -0.26 0.23 0.70 -0.75 4.56 4.47 2k46A16 TYR 161 HB2 -0.10 -0.12 0.03 -0.04 3.06 2.84 2k46A16 TYR 161 HB3 -0.20 0.02 -0.03 -0.04 2.98 2.72 2k46A16 TYR 161 HD2 -0.20 -0.10 -0.09 -0.04 7.15 6.72 2k46A16 TYR 161 HE2 -0.12 0.00 0.06 -0.04 6.85 6.76 2k46A16 TYR 162 H 0.22 0.03 0.02 -0.55 8.29 8.01 2k46A16 TYR 162 HA 0.08 0.25 0.79 -0.75 4.56 4.93 2k46A16 TYR 162 HB2 0.02 -0.10 0.13 -0.04 3.06 3.06 2k46A16 TYR 162 HB3 0.04 0.06 0.05 -0.04 2.98 3.09 2k46A16 TYR 162 HD2 0.02 -0.04 -0.04 -0.04 7.15 7.06 2k46A16 TYR 162 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 2k46A16 ASP 163 H 0.23 0.11 0.14 -0.55 8.40 8.34 2k46A16 ASP 163 HA 0.17 0.09 0.62 -0.75 4.63 4.76 2k46A16 ASP 163 HB2 0.06 -0.04 0.16 -0.04 2.71 2.85 2k46A16 ASP 163 HB3 0.10 0.13 0.02 -0.04 2.70 2.92 2k46A16 ASN 164 H 0.16 0.11 0.17 -0.55 8.53 8.43 2k46A16 ASN 164 HA -0.23 0.00 0.31 -0.75 4.76 4.10 2k46A16 ASN 164 HB2 0.22 -0.04 0.11 -0.04 2.88 3.13 2k46A16 ASN 164 HB3 -0.06 0.01 0.00 -0.04 2.79 2.70 2k46A16 ASN 164 HD21 -0.11 -0.04 -0.06 -0.04 7.03 6.78 2k46A16 ASN 164 HD22 -0.22 -0.06 0.03 -0.04 7.74 7.45 2k46A16 PRO 165 HA -0.77 0.01 0.35 -0.51 4.44 3.52 2k46A16 PRO 165 HB2 -0.37 0.03 -0.12 -0.04 2.28 1.78 2k46A16 PRO 165 HB3 -0.57 0.05 0.03 -0.04 2.02 1.49 2k46A16 PRO 165 HG2 -0.65 0.04 0.01 -0.04 2.03 1.38 2k46A16 PRO 165 HG3 -0.85 0.03 0.05 -0.04 2.03 1.22 2k46A16 PRO 165 HD2 -0.49 0.05 0.10 -0.04 3.68 3.30 2k46A16 PRO 165 HD3 -1.61 0.10 0.11 -0.04 3.65 2.20 2k46A16 LYS 166 H -0.15 -0.15 -0.97 -0.55 8.42 6.60 2k46A16 LYS 166 HA 0.06 -0.05 0.29 -0.75 4.32 3.87 2k46A16 LYS 166 HB2 0.07 0.00 -0.16 -0.04 1.87 1.75 2k46A16 LYS 166 HB3 0.08 0.21 0.62 -0.04 1.79 2.67 2k46A16 LYS 166 HG2 0.14 0.10 0.05 -0.04 1.46 1.71 2k46A16 LYS 166 HG3 0.09 -0.03 -0.11 -0.04 1.46 1.37 2k46A16 LYS 166 HD2 0.11 -0.06 -0.00 -0.04 1.69 1.69 2k46A16 LYS 166 HD3 0.15 -0.03 -0.01 -0.04 1.68 1.74 2k46A16 LYS 166 HE2 0.11 -0.08 -0.03 -0.04 2.99 2.95 2k46A16 LYS 166 HE3 0.13 0.02 -0.03 -0.04 2.99 3.06 2k46A16 VAL 167 H 0.08 0.62 0.25 -0.55 8.24 8.64 2k46A16 VAL 167 HA 0.04 0.16 0.90 -0.75 4.13 4.48 2k46A16 VAL 167 HB 0.09 -0.19 0.12 -0.04 2.12 2.10 2k46A16 VAL 167 HG13 0.01 0.02 -0.33 -0.04 0.97 0.63 2k46A16 VAL 167 HG23 0.09 -0.03 -0.28 -0.04 0.95 0.69 2k46A16 CYS 168 H -0.03 0.55 0.31 -0.55 8.50 8.79 2k46A16 CYS 168 HA -0.26 0.15 1.02 -0.75 4.58 4.73 2k46A16 CYS 168 HB2 -0.00 0.04 -0.15 -0.04 2.97 2.81 2k46A16 CYS 168 HB3 -0.00 -0.19 0.15 -0.04 2.97 2.88 2k46A16 ALA 169 H -0.40 0.21 0.12 -0.55 8.40 7.79 2k46A16 ALA 169 HA -0.24 0.15 0.93 -0.75 4.34 4.43 2k46A16 ALA 169 HB3 -0.23 -0.06 0.09 -0.04 1.41 1.16 2k46A16 LEU 170 H -0.27 0.04 0.03 -0.55 8.37 7.61 2k46A16 LEU 170 HA -0.10 -0.02 0.50 -0.75 4.35 3.98 2k46A16 LEU 170 HB2 -0.33 0.00 0.19 -0.04 1.64 1.46 2k46A16 LEU 170 HB3 -0.12 -0.23 0.10 -0.04 1.64 1.35 2k46A16 LEU 170 HG 0.27 -0.03 -0.03 -0.04 1.64 1.80 2k46A16 LEU 170 HD13 0.21 0.02 -0.08 -0.04 0.93 1.04 2k46A16 LEU 170 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 2k46A16 PHE 171 H 0.09 0.23 0.21 -0.55 8.34 8.32 2k46A16 PHE 171 HA 0.00 -0.04 0.72 -0.75 4.62 4.54 2k46A16 PHE 171 HB2 -0.06 0.07 -0.07 -0.04 3.15 3.06 2k46A16 PHE 171 HB3 -0.07 0.18 0.07 -0.04 3.06 3.20 2k46A16 PHE 171 HD2 0.01 0.05 -0.14 -0.04 7.28 7.16 2k46A16 PHE 171 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 2k46A16 PHE 171 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.18 2k46A16 ILE 172 H 0.42 0.42 0.35 -0.55 8.25 8.89 2k46A16 ILE 172 HA -0.08 0.16 1.27 -0.75 4.18 4.78 2k46A16 ILE 172 HB 0.25 -0.10 -0.01 -0.04 1.89 1.99 2k46A16 ILE 172 HG12 0.10 0.19 -0.10 -0.04 1.49 1.64 2k46A16 ILE 172 HG13 0.06 -0.08 -0.11 -0.04 1.21 1.04 2k46A16 ILE 172 HG23 0.34 0.06 0.01 -0.04 0.93 1.30 2k46A16 ILE 172 HD13 0.13 -0.02 -0.17 -0.04 0.88 0.79 2k46A16 MET 173 H -0.19 0.48 0.34 -0.55 8.47 8.55 2k46A16 MET 173 HA 0.07 0.10 0.90 -0.75 4.52 4.84 2k46A16 MET 173 HB2 -0.04 0.04 0.01 -0.04 2.15 2.12 2k46A16 MET 173 HB3 -0.01 -0.01 -0.05 -0.04 2.03 1.92 2k46A16 MET 173 HG2 -0.47 -0.02 0.01 -0.04 2.63 2.11 2k46A16 MET 173 HG3 -0.30 0.30 0.27 -0.04 2.56 2.79 2k46A16 MET 173 HE3 -0.04 -0.00 -0.04 -0.04 2.10 1.98 2k46A16 LYS 174 H -0.08 0.32 0.02 -0.55 8.42 8.12 2k46A16 LYS 174 HA -0.62 0.05 1.00 -0.75 4.32 3.99 2k46A16 LYS 174 HB2 -0.54 -0.04 -0.11 -0.04 1.87 1.14 2k46A16 LYS 174 HB3 -0.17 0.37 0.10 -0.04 1.79 2.06 2k46A16 LYS 174 HG2 -0.26 0.01 -0.44 -0.04 1.46 0.72 2k46A16 LYS 174 HG3 -0.75 -0.10 -0.15 -0.04 1.46 0.42 2k46A16 LYS 174 HD2 -0.05 -0.09 -0.07 -0.04 1.69 1.44 2k46A16 LYS 174 HD3 -0.07 0.17 -0.01 -0.04 1.68 1.72 2k46A16 LYS 174 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 2k46A16 LYS 174 HE3 -0.08 0.00 -0.06 -0.04 2.99 2.82 2k46A16 GLY 175 H -0.53 0.16 -0.00 -0.55 8.43 7.51 2k46A16 GLY 175 HA2 -0.17 -0.14 0.42 -0.51 4.01 3.62 2k46A16 GLY 175 HA3 -0.13 0.18 0.69 -0.51 4.01 4.23 2k46A16 THR 176 H -0.11 0.21 -0.16 -0.55 8.28 7.68 2k46A16 THR 176 HA -0.04 0.04 0.52 -0.75 4.39 4.15 2k46A16 THR 176 HB -0.03 -0.28 -0.10 -0.04 4.32 3.87 2k46A16 THR 176 HG23 -0.02 0.06 0.20 -0.04 1.22 1.42 2k46A16 ALA 177 H -0.03 0.20 0.13 -0.55 8.40 8.15 2k46A16 ALA 177 HA -0.05 0.16 0.67 -0.75 4.34 4.37 2k46A16 ALA 177 HB3 -0.02 0.03 0.02 -0.04 1.41 1.39 2k46A16 ASP 178 H -0.02 -0.00 -0.02 -0.55 8.40 7.80 2k46A16 ASP 178 HA -0.01 0.11 0.29 -0.75 4.63 4.27 2k46A16 ASP 178 HB2 -0.02 -0.03 -0.00 -0.04 2.71 2.62 2k46A16 ASP 178 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.71 2k46A16 ASP 179 H -0.02 -0.04 -0.58 -0.55 8.40 7.21 2k46A16 ASP 179 HA -0.01 0.04 0.29 -0.75 4.63 4.20 2k46A16 ASP 179 HB2 -0.03 0.04 -0.06 -0.04 2.71 2.61 2k46A16 ASP 179 HB3 -0.02 0.03 -0.13 -0.04 2.70 2.54 2k46A16 VAL 180 H -0.02 0.01 -0.37 -0.55 8.24 7.30 2k46A16 VAL 180 HA -0.01 -0.00 0.30 -0.75 4.13 3.66 2k46A16 VAL 180 HB -0.01 0.20 0.00 -0.04 2.12 2.28 2k46A16 VAL 180 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 2k46A16 VAL 180 HG23 -0.01 -0.03 -0.22 -0.04 0.95 0.66 2k46A16 PRO 181 HA -0.11 -0.05 0.34 -0.51 4.44 4.10 2k46A16 PRO 181 HB2 -0.06 0.04 0.13 -0.04 2.28 2.35 2k46A16 PRO 181 HB3 -0.23 -0.03 0.04 -0.04 2.02 1.75 2k46A16 PRO 181 HG2 0.13 0.03 0.04 -0.04 2.03 2.19 2k46A16 PRO 181 HG3 0.17 0.01 0.04 -0.04 2.03 2.21 2k46A16 PRO 181 HD2 0.01 0.12 0.13 -0.04 3.68 3.91 2k46A16 PRO 181 HD3 0.00 0.06 0.12 -0.04 3.65 3.80 2k46A16 MET 182 H -0.13 0.12 0.28 -0.55 8.47 8.20 2k46A16 MET 182 HA -0.05 0.11 0.61 -0.75 4.52 4.44 2k46A16 MET 182 HB2 -0.00 -0.13 0.11 -0.04 2.15 2.09 2k46A16 MET 182 HB3 -0.02 0.15 -0.20 -0.04 2.03 1.92 2k46A16 MET 182 HG2 -0.02 0.25 0.03 -0.04 2.63 2.84 2k46A16 MET 182 HG3 -0.01 -0.16 -0.25 -0.04 2.56 2.10 2k46A16 MET 182 HE3 -0.00 -0.03 -0.01 -0.04 2.10 2.01 2k46A16 LEU 183 H 0.02 0.27 0.09 -0.55 8.37 8.20 2k46A16 LEU 183 HA 0.03 -0.04 0.56 -0.75 4.35 4.14 2k46A16 LEU 183 HB2 0.06 0.04 0.03 -0.04 1.64 1.73 2k46A16 LEU 183 HB3 0.11 0.06 -0.18 -0.04 1.64 1.59 2k46A16 LEU 183 HG 0.06 0.07 -0.14 -0.04 1.64 1.59 2k46A16 LEU 183 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 2k46A16 LEU 183 HD23 0.13 -0.03 -0.10 -0.04 0.89 0.86 2k46A16 GLN 184 H 0.03 0.06 0.10 -0.55 8.47 8.11 2k46A16 GLN 184 HA 0.03 0.09 0.45 -0.75 4.36 4.18 2k46A16 GLN 184 HB2 0.04 0.09 0.04 -0.04 2.15 2.28 2k46A16 GLN 184 HB3 0.03 -0.03 0.10 -0.04 2.02 2.07 2k46A16 GLN 184 HG2 0.04 -0.14 0.05 -0.04 2.40 2.31 2k46A16 GLN 184 HG3 0.08 0.07 -0.25 -0.04 2.39 2.25 2k46A16 GLN 184 HE21 0.11 0.02 -0.09 -0.04 6.97 6.96 2k46A16 GLN 184 HE22 0.06 0.00 -0.01 -0.04 7.69 7.70 2k46A16 PRO 185 HA 0.05 0.04 0.41 -0.51 4.44 4.43 2k46A16 PRO 185 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 2k46A16 PRO 185 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 2k46A16 PRO 185 HG2 0.02 0.02 0.15 -0.04 2.03 2.17 2k46A16 PRO 185 HG3 0.01 0.02 0.10 -0.04 2.03 2.13 2k46A16 PRO 185 HD2 0.03 0.04 0.23 -0.04 3.68 3.93 2k46A16 PRO 185 HD3 0.02 0.14 0.22 -0.04 3.65 4.00 2k46A16 HIS 186 H 0.10 0.21 0.21 -0.55 8.41 8.38 2k46A16 HIS 186 HA 0.00 0.19 0.86 -0.75 4.63 4.94 2k46A16 HIS 186 HB2 0.01 0.09 -0.20 -0.04 3.26 3.11 2k46A16 HIS 186 HB3 0.00 -0.00 -0.01 -0.04 3.20 3.15 2k46A16 HIS 186 HD2 0.00 0.06 0.05 -0.04 6.97 7.04 2k46A16 HIS 186 HE1 -0.00 -0.06 0.11 -0.04 7.75 7.75 2k46A16 PRO 187 HA -0.01 0.10 0.44 -0.51 4.44 4.46 2k46A16 PRO 187 HB2 -0.05 -0.00 -0.06 -0.04 2.28 2.13 2k46A16 PRO 187 HB3 -0.08 0.04 0.07 -0.04 2.02 2.00 2k46A16 PRO 187 HG2 -0.24 -0.11 0.15 -0.04 2.03 1.80 2k46A16 PRO 187 HG3 -0.22 0.07 0.09 -0.04 2.03 1.93 2k46A16 PRO 187 HD2 -1.56 0.14 0.25 -0.04 3.68 2.46 2k46A16 PRO 187 HD3 -0.33 0.17 0.16 -0.04 3.65 3.60 2k46A16 GLY 188 H 0.23 0.10 -0.03 -0.55 8.43 8.18 2k46A16 GLY 188 HA2 0.21 0.02 0.32 -0.51 4.01 4.04 2k46A16 GLY 188 HA3 0.15 0.10 0.28 -0.51 4.01 4.03 2k46A16 LEU 189 H 0.06 0.04 -0.03 -0.55 8.37 7.90 2k46A16 LEU 189 HA 0.02 0.04 0.39 -0.75 4.35 4.04 2k46A16 LEU 189 HB2 0.02 -0.00 0.15 -0.04 1.64 1.77 2k46A16 LEU 189 HB3 0.01 0.03 -0.00 -0.04 1.64 1.64 2k46A16 LEU 189 HG 0.00 -0.06 -0.03 -0.04 1.64 1.51 2k46A16 LEU 189 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2k46A16 LEU 189 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2k46A16 GLU 190 H 0.01 0.13 0.19 -0.55 8.60 8.38 2k46A16 GLU 190 HA 0.00 0.23 0.75 -0.75 4.29 4.52 2k46A16 GLU 190 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.08 2k46A16 GLU 190 HB3 0.00 0.08 -0.07 -0.04 1.99 1.96 2k46A16 GLU 190 HG2 0.01 0.16 0.16 -0.04 2.34 2.63 2k46A16 GLU 190 HG3 -0.00 -0.06 0.10 -0.04 2.34 2.34