============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 13 0.840 -0.366 -4.716 -3.552 -99.200 -91.000 TYR 34 0.840 2.731 -13.404 -4.129 -99.200 -91.000 HIS 36 0.900 7.905 -15.002 -5.183 -99.200 -91.000 HIS 38 0.900 3.182 -21.504 -9.210 -99.200 -91.000 HIS 52 0.900 12.543 -7.828 1.310 -99.200 -91.000 PHE 58 1.000 10.435 -3.917 0.428 -99.200 -91.000 TYR 68 0.840 -0.719 -3.338 -10.488 -99.200 -91.000 TYR 71 0.840 -1.638 5.452 -24.529 -99.200 -91.000 PHE 84 1.000 5.612 23.477 -18.385 -99.200 -91.000 PHE 96 1.000 9.485 20.129 -18.059 -99.200 -91.000 HIS 116 0.900 -0.189 24.756 -27.552 -99.200 -91.000 HIS 123 0.900 10.714 8.315 -23.087 -99.200 -91.000 PHE 132 1.000 4.258 -1.547 -7.004 -99.200 -91.000 HIS 149 0.900 -5.456 -27.408 -6.866 -99.200 -91.000 HIS 151 0.900 -6.031 -20.735 -6.995 -99.200 -91.000 HIS 153 0.900 -5.108 -25.223 0.706 -99.200 -91.000 HIS 156 0.900 -12.700 -14.097 0.338 -99.200 -91.000 HIS 158 0.900 -15.095 -20.073 4.692 -99.200 -91.000 HIS 159 0.900 -17.329 -13.659 11.569 -99.200 -91.000 HIS 160 0.900 -12.674 -9.770 12.096 -99.200 -91.000 HIS 162 0.900 -11.454 -19.104 11.086 -99.200 -91.000 HIS 164 0.900 -16.246 -15.842 18.852 -99.200 -91.000 HIS 166 0.900 -17.136 -15.034 26.468 -99.200 -91.000 HIS 167 0.900 -15.100 -19.022 28.196 -99.200 -91.000 HIS 168 0.900 -10.163 -16.268 33.304 -99.200 -91.000 HIS 169 0.900 -6.215 -19.519 24.076 -99.200 -91.000 HIS 170 0.900 -4.247 -16.531 31.352 -99.200 -91.000 HIS 171 0.900 -6.568 -25.264 32.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8iA1 MET 1 HA -0.01 -0.08 0.19 -0.75 4.52 3.87 2k8iA1 MET 1 HB2 -0.01 0.00 -0.04 -0.04 2.15 2.06 2k8iA1 MET 1 HB3 -0.00 -0.02 0.03 -0.04 2.03 2.00 2k8iA1 MET 1 HG2 -0.01 -0.02 -0.36 -0.04 2.63 2.20 2k8iA1 MET 1 HG3 -0.01 -0.05 -0.13 -0.04 2.56 2.34 2k8iA1 MET 1 HE3 0.00 0.04 0.10 -0.04 2.10 2.21 2k8iA1 LYS 2 H -0.01 0.06 0.05 -0.55 8.42 7.97 2k8iA1 LYS 2 HA -0.01 0.27 0.82 -0.75 4.32 4.65 2k8iA1 LYS 2 HB2 -0.03 0.01 -0.14 -0.04 1.87 1.66 2k8iA1 LYS 2 HB3 -0.02 0.07 -0.14 -0.04 1.79 1.65 2k8iA1 LYS 2 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 2k8iA1 LYS 2 HG3 -0.02 -0.07 -0.06 -0.04 1.46 1.26 2k8iA1 LYS 2 HD2 -0.04 0.09 0.01 -0.04 1.69 1.71 2k8iA1 LYS 2 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.53 2k8iA1 LYS 2 HE2 -0.03 -0.03 -0.21 -0.04 2.99 2.68 2k8iA1 LYS 2 HE3 -0.05 -0.00 -0.00 -0.04 2.99 2.89 2k8iA1 VAL 3 H -0.02 0.64 0.14 -0.55 8.24 8.46 2k8iA1 VAL 3 HA -0.08 -0.02 0.38 -0.75 4.13 3.66 2k8iA1 VAL 3 HB -0.05 -0.02 -0.03 -0.04 2.12 1.99 2k8iA1 VAL 3 HG13 0.00 0.15 0.05 -0.04 0.97 1.13 2k8iA1 VAL 3 HG23 -0.34 -0.03 -0.27 -0.04 0.95 0.26 2k8iA1 ALA 4 H -0.08 0.19 0.17 -0.55 8.40 8.14 2k8iA1 ALA 4 HA -0.08 0.08 0.48 -0.75 4.34 4.07 2k8iA1 ALA 4 HB3 0.00 0.02 -0.00 -0.04 1.41 1.38 2k8iA1 LYS 5 H 0.10 0.13 0.11 -0.55 8.42 8.21 2k8iA1 LYS 5 HA 0.24 0.15 0.27 -0.75 4.32 4.23 2k8iA1 LYS 5 HB2 0.10 -0.01 0.12 -0.04 1.87 2.03 2k8iA1 LYS 5 HB3 0.06 0.01 0.08 -0.04 1.79 1.90 2k8iA1 LYS 5 HG2 0.07 0.02 -0.08 -0.04 1.46 1.43 2k8iA1 LYS 5 HG3 0.04 0.08 0.19 -0.04 1.46 1.73 2k8iA1 LYS 5 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 2k8iA1 LYS 5 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2k8iA1 LYS 5 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 2k8iA1 LYS 5 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 2k8iA1 ASP 6 H 0.19 0.34 0.20 -0.55 8.40 8.59 2k8iA1 ASP 6 HA 0.16 0.03 0.27 -0.75 4.63 4.33 2k8iA1 ASP 6 HB2 0.06 0.12 -0.16 -0.04 2.71 2.69 2k8iA1 ASP 6 HB3 0.06 -0.10 0.15 -0.04 2.70 2.78 2k8iA1 LEU 7 H 0.07 0.26 -1.20 -0.55 8.37 6.96 2k8iA1 LEU 7 HA -0.01 -0.03 1.09 -0.75 4.35 4.65 2k8iA1 LEU 7 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.55 2k8iA1 LEU 7 HB3 -0.02 0.06 -0.06 -0.04 1.64 1.58 2k8iA1 LEU 7 HG 0.02 0.17 -0.18 -0.04 1.64 1.60 2k8iA1 LEU 7 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 2k8iA1 LEU 7 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.73 2k8iA1 VAL 8 H -0.04 0.96 0.39 -0.55 8.24 9.00 2k8iA1 VAL 8 HA -0.15 0.09 1.13 -0.75 4.13 4.44 2k8iA1 VAL 8 HB -0.06 -0.07 -0.16 -0.04 2.12 1.79 2k8iA1 VAL 8 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.79 2k8iA1 VAL 8 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.62 2k8iA1 VAL 9 H -0.34 0.59 0.39 -0.55 8.24 8.33 2k8iA1 VAL 9 HA -0.08 0.15 0.91 -0.75 4.13 4.37 2k8iA1 VAL 9 HB -0.04 0.28 0.19 -0.04 2.12 2.51 2k8iA1 VAL 9 HG13 -0.11 -0.03 -0.26 -0.04 0.97 0.53 2k8iA1 VAL 9 HG23 -0.25 -0.02 -0.19 -0.04 0.95 0.45 2k8iA1 SER 10 H -0.01 0.48 0.23 -0.55 8.46 8.61 2k8iA1 SER 10 HA 0.06 0.40 1.06 -0.75 4.49 5.27 2k8iA1 SER 10 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 2k8iA1 SER 10 HB3 0.02 0.06 -0.04 -0.04 3.93 3.93 2k8iA1 LEU 11 H 0.16 0.61 0.31 -0.55 8.37 8.90 2k8iA1 LEU 11 HA 0.08 0.00 1.16 -0.75 4.35 4.83 2k8iA1 LEU 11 HB2 0.10 -0.02 -0.15 -0.04 1.64 1.53 2k8iA1 LEU 11 HB3 0.13 0.02 -0.16 -0.04 1.64 1.59 2k8iA1 LEU 11 HG 0.19 0.00 -0.16 -0.04 1.64 1.63 2k8iA1 LEU 11 HD13 0.31 0.00 0.00 -0.04 0.93 1.20 2k8iA1 LEU 11 HD23 0.14 -0.02 -0.37 -0.04 0.89 0.60 2k8iA1 ALA 12 H 0.08 0.45 0.12 -0.55 8.40 8.51 2k8iA1 ALA 12 HA 0.06 0.10 1.01 -0.75 4.34 4.75 2k8iA1 ALA 12 HB3 0.01 0.03 -0.13 -0.04 1.41 1.28 2k8iA1 TYR 13 H -0.08 0.19 0.30 -0.55 8.29 8.15 2k8iA1 TYR 13 HA -0.01 0.59 1.23 -0.75 4.56 5.61 2k8iA1 TYR 13 HB2 0.04 -0.04 -0.18 -0.04 3.06 2.84 2k8iA1 TYR 13 HB3 -0.02 -0.07 -0.25 -0.04 2.98 2.60 2k8iA1 TYR 13 HD2 0.10 0.01 -0.25 -0.04 7.15 6.98 2k8iA1 TYR 13 HE2 0.10 0.01 -0.10 -0.04 6.85 6.82 2k8iA1 GLN 14 H 0.18 0.30 0.23 -0.55 8.47 8.63 2k8iA1 GLN 14 HA -0.06 0.12 1.09 -0.75 4.36 4.76 2k8iA1 GLN 14 HB2 -0.01 0.06 -0.04 -0.04 2.15 2.11 2k8iA1 GLN 14 HB3 0.02 -0.06 0.21 -0.04 2.02 2.14 2k8iA1 GLN 14 HG2 -0.01 0.05 -0.10 -0.04 2.40 2.30 2k8iA1 GLN 14 HG3 -0.04 0.00 0.05 -0.04 2.39 2.36 2k8iA1 GLN 14 HE21 -0.03 0.00 -0.05 -0.04 6.97 6.86 2k8iA1 GLN 14 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2k8iA1 VAL 15 H 0.05 0.56 0.28 -0.55 8.24 8.59 2k8iA1 VAL 15 HA 0.10 0.37 1.11 -0.75 4.13 4.95 2k8iA1 VAL 15 HB 0.73 -0.06 -0.09 -0.04 2.12 2.65 2k8iA1 VAL 15 HG13 0.08 -0.06 0.01 -0.04 0.97 0.96 2k8iA1 VAL 15 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.76 2k8iA1 ARG 16 H -0.12 0.81 0.47 -0.55 8.46 9.07 2k8iA1 ARG 16 HA -0.04 0.05 0.97 -0.75 4.34 4.56 2k8iA1 ARG 16 HB2 -0.04 0.13 -0.38 -0.04 1.90 1.57 2k8iA1 ARG 16 HB3 -0.03 -0.07 -0.23 -0.04 1.80 1.44 2k8iA1 ARG 16 HG2 -0.07 0.06 0.05 -0.04 1.67 1.67 2k8iA1 ARG 16 HG3 -0.05 0.13 -0.23 -0.04 1.67 1.48 2k8iA1 ARG 16 HD2 -0.02 -0.06 -0.11 -0.04 3.22 2.99 2k8iA1 ARG 16 HD3 -0.03 -0.03 -0.08 -0.04 3.22 3.04 2k8iA1 THR 17 H -0.04 0.60 0.20 -0.55 8.28 8.49 2k8iA1 THR 17 HA -0.08 0.18 0.72 -0.75 4.39 4.46 2k8iA1 THR 17 HB -0.03 -0.03 0.24 -0.04 4.32 4.46 2k8iA1 THR 17 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.18 2k8iA1 GLU 18 H -0.04 0.33 0.25 -0.55 8.60 8.60 2k8iA1 GLU 18 HA -0.03 0.12 0.50 -0.75 4.29 4.13 2k8iA1 GLU 18 HB2 -0.02 -0.00 0.15 -0.04 2.09 2.18 2k8iA1 GLU 18 HB3 -0.01 0.05 0.11 -0.04 1.99 2.09 2k8iA1 GLU 18 HG2 -0.03 0.02 -0.01 -0.04 2.34 2.28 2k8iA1 GLU 18 HG3 -0.03 0.23 0.14 -0.04 2.34 2.64 2k8iA1 ASP 19 H -0.02 -0.06 -0.24 -0.55 8.40 7.54 2k8iA1 ASP 19 HA -0.00 0.42 0.55 -0.75 4.63 4.85 2k8iA1 ASP 19 HB2 -0.01 -0.18 0.03 -0.04 2.71 2.51 2k8iA1 ASP 19 HB3 0.00 0.26 0.08 -0.04 2.70 2.99 2k8iA1 GLY 20 H -0.02 0.20 -0.55 -0.55 8.43 7.51 2k8iA1 GLY 20 HA2 -0.02 0.05 0.22 -0.51 4.01 3.75 2k8iA1 GLY 20 HA3 -0.01 0.20 0.73 -0.51 4.01 4.42 2k8iA1 VAL 21 H -0.02 0.01 -0.26 -0.55 8.24 7.42 2k8iA1 VAL 21 HA -0.02 0.12 0.41 -0.75 4.13 3.89 2k8iA1 VAL 21 HB -0.01 0.11 -0.00 -0.04 2.12 2.17 2k8iA1 VAL 21 HG13 -0.02 -0.04 -0.03 -0.04 0.97 0.84 2k8iA1 VAL 21 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.91 2k8iA1 LEU 22 H -0.02 0.15 0.20 -0.55 8.37 8.15 2k8iA1 LEU 22 HA -0.03 0.07 0.73 -0.75 4.35 4.37 2k8iA1 LEU 22 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 2k8iA1 LEU 22 HB3 -0.03 -0.01 0.13 -0.04 1.64 1.69 2k8iA1 LEU 22 HG -0.04 -0.02 -0.33 -0.04 1.64 1.22 2k8iA1 LEU 22 HD13 -0.03 0.10 -0.01 -0.04 0.93 0.95 2k8iA1 LEU 22 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 2k8iA1 VAL 23 H -0.03 0.57 0.49 -0.55 8.24 8.72 2k8iA1 VAL 23 HA -0.04 0.21 0.97 -0.75 4.13 4.51 2k8iA1 VAL 23 HB -0.06 -0.03 0.02 -0.04 2.12 2.01 2k8iA1 VAL 23 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.78 2k8iA1 VAL 23 HG23 -0.05 0.02 -0.09 -0.04 0.95 0.79 2k8iA1 ASP 24 H -0.04 0.43 0.38 -0.55 8.40 8.63 2k8iA1 ASP 24 HA -0.07 0.18 0.60 -0.75 4.63 4.59 2k8iA1 ASP 24 HB2 -0.14 0.02 -0.29 -0.04 2.71 2.27 2k8iA1 ASP 24 HB3 -0.09 -0.08 -0.06 -0.04 2.70 2.43 2k8iA1 GLU 25 H -0.13 0.28 0.17 -0.55 8.60 8.38 2k8iA1 GLU 25 HA -0.26 0.03 0.77 -0.75 4.29 4.07 2k8iA1 GLU 25 HB2 -0.08 0.08 -0.07 -0.04 2.09 1.98 2k8iA1 GLU 25 HB3 -0.09 -0.01 -0.06 -0.04 1.99 1.78 2k8iA1 GLU 25 HG2 -0.11 -0.01 -0.44 -0.04 2.34 1.73 2k8iA1 GLU 25 HG3 -0.10 0.07 -0.01 -0.04 2.34 2.26 2k8iA1 SER 26 H -0.52 0.74 0.35 -0.55 8.46 8.49 2k8iA1 SER 26 HA -0.15 0.24 0.95 -0.75 4.49 4.77 2k8iA1 SER 26 HB2 -0.34 -0.32 0.35 -0.04 3.95 3.61 2k8iA1 SER 26 HB3 -0.09 0.19 0.11 -0.04 3.93 4.10 2k8iA1 PRO 27 HA -0.05 0.07 0.23 -0.51 4.44 4.17 2k8iA1 PRO 27 HB2 -0.03 -0.21 0.06 -0.04 2.28 2.06 2k8iA1 PRO 27 HB3 -0.04 0.08 0.08 -0.04 2.02 2.10 2k8iA1 PRO 27 HG2 -0.04 -0.06 0.10 -0.04 2.03 1.99 2k8iA1 PRO 27 HG3 -0.04 0.07 0.07 -0.04 2.03 2.10 2k8iA1 PRO 27 HD2 -0.06 0.24 0.26 -0.04 3.68 4.08 2k8iA1 PRO 27 HD3 -0.07 0.18 0.09 -0.04 3.65 3.81 2k8iA1 VAL 28 H -0.02 0.15 0.12 -0.55 8.24 7.94 2k8iA1 VAL 28 HA -0.01 0.14 0.40 -0.75 4.13 3.91 2k8iA1 VAL 28 HB -0.00 0.06 0.07 -0.04 2.12 2.21 2k8iA1 VAL 28 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 2k8iA1 VAL 28 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 2k8iA1 SER 29 H -0.02 -0.06 -0.37 -0.55 8.46 7.46 2k8iA1 SER 29 HA -0.03 0.13 0.51 -0.75 4.49 4.35 2k8iA1 SER 29 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.95 2k8iA1 SER 29 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.90 2k8iA1 ALA 30 H -0.03 0.07 -0.36 -0.55 8.40 7.53 2k8iA1 ALA 30 HA -0.05 0.18 0.65 -0.75 4.34 4.37 2k8iA1 ALA 30 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.31 2k8iA1 PRO 31 HA 0.03 0.15 0.17 -0.51 4.44 4.27 2k8iA1 PRO 31 HB2 0.04 -0.06 -0.20 -0.04 2.28 2.03 2k8iA1 PRO 31 HB3 0.05 -0.05 -0.35 -0.04 2.02 1.62 2k8iA1 PRO 31 HG2 -0.00 -0.01 -0.07 -0.04 2.03 1.91 2k8iA1 PRO 31 HG3 -0.00 0.11 -0.14 -0.04 2.03 1.97 2k8iA1 PRO 31 HD2 -0.02 0.06 0.06 -0.04 3.68 3.74 2k8iA1 PRO 31 HD3 -0.03 0.24 -0.01 -0.04 3.65 3.81 2k8iA1 LEU 32 H 0.12 0.86 0.43 -0.55 8.37 9.23 2k8iA1 LEU 32 HA 0.12 0.13 0.89 -0.75 4.35 4.74 2k8iA1 LEU 32 HB2 0.27 -0.00 0.16 -0.04 1.64 2.03 2k8iA1 LEU 32 HB3 0.29 -0.03 0.19 -0.04 1.64 2.05 2k8iA1 LEU 32 HG 0.22 0.04 -0.36 -0.04 1.64 1.50 2k8iA1 LEU 32 HD13 0.18 0.02 0.01 -0.04 0.93 1.10 2k8iA1 LEU 32 HD23 0.14 -0.03 -0.12 -0.04 0.89 0.83 2k8iA1 ASP 33 H 0.13 0.21 0.11 -0.55 8.40 8.31 2k8iA1 ASP 33 HA 0.09 0.26 0.96 -0.75 4.63 5.18 2k8iA1 ASP 33 HB2 0.09 -0.01 0.11 -0.04 2.71 2.86 2k8iA1 ASP 33 HB3 0.05 -0.07 -0.05 -0.04 2.70 2.59 2k8iA1 TYR 34 H 0.02 0.66 0.36 -0.55 8.29 8.77 2k8iA1 TYR 34 HA 0.06 0.14 0.77 -0.75 4.56 4.79 2k8iA1 TYR 34 HB2 0.05 -0.03 0.02 -0.04 3.06 3.05 2k8iA1 TYR 34 HB3 0.06 0.05 -0.43 -0.04 2.98 2.62 2k8iA1 TYR 34 HD2 0.05 0.09 -0.31 -0.04 7.15 6.93 2k8iA1 TYR 34 HE2 0.09 -0.06 -0.14 -0.04 6.85 6.69 2k8iA1 LEU 35 H 0.17 0.25 0.13 -0.55 8.37 8.37 2k8iA1 LEU 35 HA -0.13 0.12 0.92 -0.75 4.35 4.51 2k8iA1 LEU 35 HB2 -0.08 -0.12 -0.21 -0.04 1.64 1.19 2k8iA1 LEU 35 HB3 -0.11 0.16 -0.03 -0.04 1.64 1.63 2k8iA1 LEU 35 HG -0.20 0.09 -0.40 -0.04 1.64 1.08 2k8iA1 LEU 35 HD13 -0.06 0.03 -0.44 -0.04 0.93 0.42 2k8iA1 LEU 35 HD23 -0.49 0.00 -0.39 -0.04 0.89 -0.03 2k8iA1 HIS 36 H -0.02 0.56 0.28 -0.55 8.41 8.69 2k8iA1 HIS 36 HA 0.46 -0.14 0.21 -0.75 4.63 4.39 2k8iA1 HIS 36 HB2 -0.07 -0.03 0.03 -0.04 3.26 3.16 2k8iA1 HIS 36 HB3 0.03 0.37 0.10 -0.04 3.20 3.67 2k8iA1 HIS 36 HD2 0.08 -0.07 -0.70 -0.04 6.97 6.23 2k8iA1 HIS 36 HE1 0.10 0.30 -0.18 -0.04 7.75 7.93 2k8iA1 GLY 37 H -0.44 0.04 0.19 -0.55 8.43 7.68 2k8iA1 GLY 37 HA2 -0.16 0.04 0.34 -0.51 4.01 3.72 2k8iA1 GLY 37 HA3 0.02 0.08 0.59 -0.51 4.01 4.18 2k8iA1 HIS 38 H 0.10 -0.15 0.08 -0.55 8.41 7.89 2k8iA1 HIS 38 HA 0.00 0.24 0.80 -0.75 4.63 4.92 2k8iA1 HIS 38 HB2 0.07 0.16 0.00 -0.04 3.26 3.45 2k8iA1 HIS 38 HB3 0.04 0.10 0.10 -0.04 3.20 3.40 2k8iA1 HIS 38 HD2 0.04 0.12 -0.52 -0.04 6.97 6.57 2k8iA1 HIS 38 HE1 0.03 0.13 0.04 -0.04 7.75 7.90 2k8iA1 GLY 39 H 0.01 -0.25 0.17 -0.55 8.43 7.81 2k8iA1 GLY 39 HA2 -0.06 -0.02 0.26 -0.51 4.01 3.67 2k8iA1 GLY 39 HA3 -0.02 0.23 0.52 -0.51 4.01 4.23 2k8iA1 SER 40 H 0.04 -0.11 0.04 -0.55 8.46 7.89 2k8iA1 SER 40 HA 0.05 0.23 0.39 -0.75 4.49 4.40 2k8iA1 SER 40 HB2 0.16 -0.13 0.05 -0.04 3.95 3.99 2k8iA1 SER 40 HB3 0.16 0.07 0.04 -0.04 3.93 4.16 2k8iA1 LEU 41 H -0.22 -0.09 -0.18 -0.55 8.37 7.34 2k8iA1 LEU 41 HA -0.08 0.35 1.01 -0.75 4.35 4.88 2k8iA1 LEU 41 HB2 -0.25 0.01 0.03 -0.04 1.64 1.39 2k8iA1 LEU 41 HB3 -0.21 0.09 -0.08 -0.04 1.64 1.39 2k8iA1 LEU 41 HG -0.41 -0.15 0.10 -0.04 1.64 1.13 2k8iA1 LEU 41 HD13 -0.52 0.02 -0.09 -0.04 0.93 0.29 2k8iA1 LEU 41 HD23 -0.99 -0.00 -0.08 -0.04 0.89 -0.22 2k8iA1 ILE 42 H -0.33 -0.04 0.05 -0.55 8.25 7.38 2k8iA1 ILE 42 HA -0.23 0.41 0.87 -0.75 4.18 4.49 2k8iA1 ILE 42 HB -0.34 0.06 0.19 -0.04 1.89 1.75 2k8iA1 ILE 42 HG12 -0.49 -0.02 0.01 -0.04 1.49 0.95 2k8iA1 ILE 42 HG13 -0.35 -0.33 -0.09 -0.04 1.21 0.40 2k8iA1 ILE 42 HG23 -0.82 0.02 -0.21 -0.04 0.93 -0.12 2k8iA1 ILE 42 HD13 -0.66 0.03 0.01 -0.04 0.88 0.23 2k8iA1 SER 43 H -0.19 0.43 0.24 -0.55 8.46 8.40 2k8iA1 SER 43 HA -0.10 0.16 0.52 -0.75 4.49 4.31 2k8iA1 SER 43 HB2 -0.07 0.07 0.07 -0.04 3.95 3.97 2k8iA1 SER 43 HB3 -0.07 0.02 0.32 -0.04 3.93 4.16 2k8iA1 GLY 44 H -0.11 0.72 0.30 -0.55 8.43 8.80 2k8iA1 GLY 44 HA2 -0.02 0.15 0.36 -0.51 4.01 4.00 2k8iA1 GLY 44 HA3 -0.01 0.04 0.27 -0.51 4.01 3.79 2k8iA1 LEU 45 H -0.22 0.04 -0.35 -0.55 8.37 7.29 2k8iA1 LEU 45 HA -0.17 0.17 0.21 -0.75 4.35 3.80 2k8iA1 LEU 45 HB2 -0.52 -0.08 0.01 -0.04 1.64 1.01 2k8iA1 LEU 45 HB3 -0.41 0.05 -0.14 -0.04 1.64 1.10 2k8iA1 LEU 45 HG -1.26 0.00 -0.11 -0.04 1.64 0.23 2k8iA1 LEU 45 HD13 -1.02 0.01 -0.12 -0.04 0.93 -0.25 2k8iA1 LEU 45 HD23 -0.29 0.03 -0.10 -0.04 0.89 0.49 2k8iA1 GLU 46 H -0.18 0.11 -0.21 -0.55 8.60 7.77 2k8iA1 GLU 46 HA 0.10 0.06 0.25 -0.75 4.29 3.95 2k8iA1 GLU 46 HB2 -0.11 0.14 0.08 -0.04 2.09 2.16 2k8iA1 GLU 46 HB3 -0.14 -0.00 -0.02 -0.04 1.99 1.79 2k8iA1 GLU 46 HG2 -0.35 0.03 -0.01 -0.04 2.34 1.97 2k8iA1 GLU 46 HG3 -0.29 0.06 0.04 -0.04 2.34 2.12 2k8iA1 THR 47 H 0.02 0.21 -0.32 -0.55 8.28 7.64 2k8iA1 THR 47 HA 0.15 0.04 0.32 -0.75 4.39 4.14 2k8iA1 THR 47 HB 0.04 0.08 0.03 -0.04 4.32 4.42 2k8iA1 THR 47 HG23 0.05 0.01 -0.03 -0.04 1.22 1.20 2k8iA1 ALA 48 H 0.07 0.20 -0.40 -0.55 8.40 7.73 2k8iA1 ALA 48 HA 0.14 0.08 0.49 -0.75 4.34 4.30 2k8iA1 ALA 48 HB3 0.17 -0.01 0.08 -0.04 1.41 1.61 2k8iA1 LEU 49 H 0.15 0.60 -0.06 -0.55 8.37 8.51 2k8iA1 LEU 49 HA 0.32 -0.00 0.36 -0.75 4.35 4.28 2k8iA1 LEU 49 HB2 0.20 0.12 0.06 -0.04 1.64 1.97 2k8iA1 LEU 49 HB3 0.17 -0.08 -0.06 -0.04 1.64 1.63 2k8iA1 LEU 49 HG 0.02 0.37 -0.11 -0.04 1.64 1.89 2k8iA1 LEU 49 HD13 0.01 -0.07 -0.22 -0.04 0.93 0.61 2k8iA1 LEU 49 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2k8iA1 GLU 50 H 0.15 0.26 -0.42 -0.55 8.60 8.04 2k8iA1 GLU 50 HA -0.09 0.01 0.31 -0.75 4.29 3.77 2k8iA1 GLU 50 HB2 0.10 0.16 0.12 -0.04 2.09 2.43 2k8iA1 GLU 50 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.91 2k8iA1 GLU 50 HG2 -0.11 0.14 0.03 -0.04 2.34 2.36 2k8iA1 GLU 50 HG3 -0.07 -0.06 -0.09 -0.04 2.34 2.07 2k8iA1 GLY 51 H -0.06 0.29 0.19 -0.55 8.43 8.30 2k8iA1 GLY 51 HA2 -0.08 -0.04 0.39 -0.51 4.01 3.76 2k8iA1 GLY 51 HA3 -0.17 0.11 0.56 -0.51 4.01 4.01 2k8iA1 HIS 52 H 0.02 0.35 -0.59 -0.55 8.41 7.65 2k8iA1 HIS 52 HA -0.02 0.08 0.46 -0.75 4.63 4.39 2k8iA1 HIS 52 HB2 0.07 0.12 0.06 -0.04 3.26 3.47 2k8iA1 HIS 52 HB3 0.06 -0.05 0.08 -0.04 3.20 3.25 2k8iA1 HIS 52 HD2 0.08 0.15 0.02 -0.04 6.97 7.17 2k8iA1 HIS 52 HE1 -0.59 -0.07 -0.04 -0.04 7.75 7.00 2k8iA1 GLU 53 H 0.13 0.18 0.20 -0.55 8.60 8.56 2k8iA1 GLU 53 HA 0.05 0.14 0.86 -0.75 4.29 4.58 2k8iA1 GLU 53 HB2 0.03 -0.03 0.04 -0.04 2.09 2.10 2k8iA1 GLU 53 HB3 0.03 0.04 0.12 -0.04 1.99 2.14 2k8iA1 GLU 53 HG2 0.01 0.31 -0.27 -0.04 2.34 2.35 2k8iA1 GLU 53 HG3 0.01 -0.04 -0.42 -0.04 2.34 1.85 2k8iA1 VAL 54 H 0.03 0.17 0.10 -0.55 8.24 7.99 2k8iA1 VAL 54 HA 0.05 -0.01 0.16 -0.75 4.13 3.57 2k8iA1 VAL 54 HB 0.02 0.08 -0.35 -0.04 2.12 1.83 2k8iA1 VAL 54 HG13 0.02 -0.01 0.07 -0.04 0.97 1.00 2k8iA1 VAL 54 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 2k8iA1 GLY 55 H 0.04 0.83 0.29 -0.55 8.43 9.05 2k8iA1 GLY 55 HA2 0.04 -0.00 0.36 -0.51 4.01 3.89 2k8iA1 GLY 55 HA3 0.04 0.12 0.67 -0.51 4.01 4.32 2k8iA1 ASP 56 H 0.07 0.31 -0.23 -0.55 8.40 8.01 2k8iA1 ASP 56 HA 0.09 0.05 0.57 -0.75 4.63 4.58 2k8iA1 ASP 56 HB2 0.12 0.26 0.17 -0.04 2.71 3.23 2k8iA1 ASP 56 HB3 0.11 -0.08 -0.04 -0.04 2.70 2.65 2k8iA1 LYS 57 H 0.12 0.19 0.25 -0.55 8.42 8.43 2k8iA1 LYS 57 HA 0.08 0.48 1.12 -0.75 4.32 5.24 2k8iA1 LYS 57 HB2 0.05 0.03 -0.06 -0.04 1.87 1.84 2k8iA1 LYS 57 HB3 0.06 -0.05 0.13 -0.04 1.79 1.90 2k8iA1 LYS 57 HG2 0.00 0.18 -0.01 -0.04 1.46 1.60 2k8iA1 LYS 57 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.32 2k8iA1 LYS 57 HD2 0.06 -0.01 -0.47 -0.04 1.69 1.23 2k8iA1 LYS 57 HD3 0.02 -0.06 -0.17 -0.04 1.68 1.43 2k8iA1 LYS 57 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2k8iA1 LYS 57 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 2k8iA1 PHE 58 H -0.11 0.54 0.32 -0.55 8.34 8.54 2k8iA1 PHE 58 HA 0.01 0.06 0.56 -0.75 4.62 4.50 2k8iA1 PHE 58 HB2 0.01 0.02 0.12 -0.04 3.15 3.26 2k8iA1 PHE 58 HB3 -0.01 0.12 -0.14 -0.04 3.06 2.99 2k8iA1 PHE 58 HD2 -0.07 0.05 -0.32 -0.04 7.28 6.89 2k8iA1 PHE 58 HE2 -0.29 -0.03 -0.15 -0.04 7.38 6.86 2k8iA1 PHE 58 HZ -0.16 0.05 -0.26 -0.04 7.32 6.91 2k8iA1 ASP 59 H 0.13 0.16 0.19 -0.55 8.40 8.33 2k8iA1 ASP 59 HA -0.11 0.33 1.23 -0.75 4.63 5.33 2k8iA1 ASP 59 HB2 -0.00 -0.00 -0.11 -0.04 2.71 2.56 2k8iA1 ASP 59 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2k8iA1 VAL 60 H 0.02 0.60 0.40 -0.55 8.24 8.71 2k8iA1 VAL 60 HA 0.19 0.20 0.84 -0.75 4.13 4.61 2k8iA1 VAL 60 HB 0.37 -0.12 0.07 -0.04 2.12 2.39 2k8iA1 VAL 60 HG13 0.21 0.00 -0.10 -0.04 0.97 1.04 2k8iA1 VAL 60 HG23 -0.22 0.07 -0.12 -0.04 0.95 0.64 2k8iA1 ALA 61 H 0.13 0.24 0.13 -0.55 8.40 8.36 2k8iA1 ALA 61 HA -0.03 0.47 1.19 -0.75 4.34 5.22 2k8iA1 ALA 61 HB3 0.02 0.00 -0.02 -0.04 1.41 1.38 2k8iA1 VAL 62 H 0.06 0.62 0.25 -0.55 8.24 8.63 2k8iA1 VAL 62 HA 0.10 0.19 0.98 -0.75 4.13 4.65 2k8iA1 VAL 62 HB 0.43 -0.03 -0.04 -0.04 2.12 2.44 2k8iA1 VAL 62 HG13 0.06 0.04 -0.13 -0.04 0.97 0.91 2k8iA1 VAL 62 HG23 0.18 -0.01 -0.31 -0.04 0.95 0.76 2k8iA1 GLY 63 H 0.05 0.16 0.15 -0.55 8.43 8.26 2k8iA1 GLY 63 HA2 0.03 0.18 0.45 -0.51 4.01 4.16 2k8iA1 GLY 63 HA3 0.04 0.05 0.33 -0.51 4.01 3.91 2k8iA1 ALA 64 H 0.04 0.49 0.03 -0.55 8.40 8.41 2k8iA1 ALA 64 HA 0.07 0.44 0.25 -0.75 4.34 4.34 2k8iA1 ALA 64 HB3 0.06 -0.05 -0.11 -0.04 1.41 1.27 2k8iA1 ASN 65 H 0.03 -0.02 -0.66 -0.55 8.53 7.34 2k8iA1 ASN 65 HA 0.02 0.11 0.39 -0.75 4.76 4.52 2k8iA1 ASN 65 HB2 0.02 -0.09 0.04 -0.04 2.88 2.81 2k8iA1 ASN 65 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.75 2k8iA1 ASN 65 HD21 0.00 -0.02 -0.26 -0.04 7.03 6.71 2k8iA1 ASN 65 HD22 0.00 0.03 -0.07 -0.04 7.74 7.67 2k8iA1 ASP 66 H 0.02 0.51 -0.22 -0.55 8.40 8.16 2k8iA1 ASP 66 HA -0.03 0.27 0.89 -0.75 4.63 5.00 2k8iA1 ASP 66 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 2k8iA1 ASP 66 HB3 -0.02 -0.22 0.16 -0.04 2.70 2.57 2k8iA1 ALA 67 H -0.00 0.27 -0.32 -0.55 8.40 7.80 2k8iA1 ALA 67 HA -0.23 -0.06 0.71 -0.75 4.34 4.00 2k8iA1 ALA 67 HB3 0.21 -0.01 -0.09 -0.04 1.41 1.47 2k8iA1 TYR 68 H -0.05 0.02 0.04 -0.55 8.29 7.74 2k8iA1 TYR 68 HA 0.05 0.21 0.73 -0.75 4.56 4.80 2k8iA1 TYR 68 HB2 0.09 0.03 -0.02 -0.04 3.06 3.12 2k8iA1 TYR 68 HB3 0.06 -0.00 0.14 -0.04 2.98 3.14 2k8iA1 TYR 68 HD2 0.18 0.03 -0.04 -0.04 7.15 7.28 2k8iA1 TYR 68 HE2 0.13 0.03 -0.09 -0.04 6.85 6.88 2k8iA1 GLY 69 H 0.19 0.11 0.12 -0.55 8.43 8.31 2k8iA1 GLY 69 HA2 0.08 0.05 0.24 -0.51 4.01 3.87 2k8iA1 GLY 69 HA3 0.09 0.17 0.63 -0.51 4.01 4.39 2k8iA1 GLN 70 H 0.09 -0.08 0.01 -0.55 8.47 7.94 2k8iA1 GLN 70 HA 0.08 0.04 0.22 -0.75 4.36 3.95 2k8iA1 GLN 70 HB2 0.07 -0.00 0.02 -0.04 2.15 2.20 2k8iA1 GLN 70 HB3 0.09 0.00 0.09 -0.04 2.02 2.16 2k8iA1 GLN 70 HG2 0.08 -0.07 0.01 -0.04 2.40 2.37 2k8iA1 GLN 70 HG3 0.06 0.03 0.02 -0.04 2.39 2.47 2k8iA1 GLN 70 HE21 0.06 0.01 -0.24 -0.04 6.97 6.75 2k8iA1 GLN 70 HE22 0.04 -0.05 -0.13 -0.04 7.69 7.50 2k8iA1 TYR 71 H 0.18 0.13 0.14 -0.55 8.29 8.19 2k8iA1 TYR 71 HA 0.02 -0.05 0.36 -0.75 4.56 4.13 2k8iA1 TYR 71 HB2 0.01 0.27 0.18 -0.04 3.06 3.47 2k8iA1 TYR 71 HB3 0.01 -0.05 0.18 -0.04 2.98 3.09 2k8iA1 TYR 71 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 2k8iA1 TYR 71 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 2k8iA1 ASP 72 H -0.18 0.16 0.15 -0.55 8.40 7.98 2k8iA1 ASP 72 HA -0.43 0.16 0.81 -0.75 4.63 4.41 2k8iA1 ASP 72 HB2 -0.11 0.17 0.03 -0.04 2.71 2.76 2k8iA1 ASP 72 HB3 -0.10 0.01 0.16 -0.04 2.70 2.73 2k8iA1 GLU 73 H -0.55 0.28 0.09 -0.55 8.60 7.87 2k8iA1 GLU 73 HA -0.15 0.10 0.50 -0.75 4.29 3.98 2k8iA1 GLU 73 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 2k8iA1 GLU 73 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 2k8iA1 GLU 73 HG2 -0.20 -0.04 0.10 -0.04 2.34 2.15 2k8iA1 GLU 73 HG3 -0.06 0.04 -0.08 -0.04 2.34 2.19 2k8iA1 ASN 74 H -0.14 0.03 -0.42 -0.55 8.53 7.46 2k8iA1 ASN 74 HA -0.04 0.21 0.70 -0.75 4.76 4.88 2k8iA1 ASN 74 HB2 -0.06 -0.02 -0.00 -0.04 2.88 2.76 2k8iA1 ASN 74 HB3 -0.03 0.04 0.08 -0.04 2.79 2.84 2k8iA1 ASN 74 HD21 -0.08 -0.07 0.02 -0.04 7.03 6.86 2k8iA1 ASN 74 HD22 -0.05 0.04 0.00 -0.04 7.74 7.70 2k8iA1 LEU 75 H -0.08 0.27 -0.31 -0.55 8.37 7.71 2k8iA1 LEU 75 HA -0.01 0.15 0.54 -0.75 4.35 4.28 2k8iA1 LEU 75 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 2k8iA1 LEU 75 HB3 -0.04 0.19 0.17 -0.04 1.64 1.92 2k8iA1 LEU 75 HG 0.01 -0.16 0.10 -0.04 1.64 1.54 2k8iA1 LEU 75 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2k8iA1 LEU 75 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2k8iA1 VAL 76 H -0.01 0.14 -0.32 -0.55 8.24 7.50 2k8iA1 VAL 76 HA 0.03 0.24 1.14 -0.75 4.13 4.78 2k8iA1 VAL 76 HB 0.06 -0.16 0.14 -0.04 2.12 2.11 2k8iA1 VAL 76 HG13 0.05 -0.03 0.14 -0.04 0.97 1.09 2k8iA1 VAL 76 HG23 0.05 0.06 -0.13 -0.04 0.95 0.89 2k8iA1 GLN 77 H 0.05 0.54 0.34 -0.55 8.47 8.85 2k8iA1 GLN 77 HA 0.03 0.12 0.59 -0.75 4.36 4.34 2k8iA1 GLN 77 HB2 0.02 -0.09 0.09 -0.04 2.15 2.14 2k8iA1 GLN 77 HB3 0.02 0.16 -0.22 -0.04 2.02 1.95 2k8iA1 GLN 77 HG2 0.07 -0.04 -0.30 -0.04 2.40 2.09 2k8iA1 GLN 77 HG3 0.04 -0.02 -0.16 -0.04 2.39 2.21 2k8iA1 GLN 77 HE21 0.08 -0.07 -0.11 -0.04 6.97 6.83 2k8iA1 GLN 77 HE22 0.04 0.11 -0.09 -0.04 7.69 7.72 2k8iA1 ARG 78 H 0.02 0.20 0.13 -0.55 8.46 8.26 2k8iA1 ARG 78 HA 0.13 0.30 1.13 -0.75 4.34 5.15 2k8iA1 ARG 78 HB2 -0.08 -0.02 0.13 -0.04 1.90 1.89 2k8iA1 ARG 78 HB3 0.09 -0.02 -0.09 -0.04 1.80 1.75 2k8iA1 ARG 78 HG2 0.12 -0.02 -0.11 -0.04 1.67 1.62 2k8iA1 ARG 78 HG3 0.12 0.04 -0.17 -0.04 1.67 1.61 2k8iA1 ARG 78 HD2 0.03 -0.17 -0.16 -0.04 3.22 2.88 2k8iA1 ARG 78 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2k8iA1 VAL 79 H 0.20 0.41 0.24 -0.55 8.24 8.55 2k8iA1 VAL 79 HA 0.06 0.22 0.84 -0.75 4.13 4.50 2k8iA1 VAL 79 HB 0.50 -0.04 0.02 -0.04 2.12 2.55 2k8iA1 VAL 79 HG13 -0.17 0.04 -0.03 -0.04 0.97 0.76 2k8iA1 VAL 79 HG23 0.19 0.02 -0.15 -0.04 0.95 0.96 2k8iA1 PRO 80 HA 0.15 0.10 0.57 -0.51 4.44 4.75 2k8iA1 PRO 80 HB2 -0.01 -0.11 0.12 -0.04 2.28 2.24 2k8iA1 PRO 80 HB3 0.04 0.08 0.13 -0.04 2.02 2.23 2k8iA1 PRO 80 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 2k8iA1 PRO 80 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 2k8iA1 PRO 80 HD2 -0.04 0.09 0.25 -0.04 3.68 3.94 2k8iA1 PRO 80 HD3 0.00 0.29 0.31 -0.04 3.65 4.21 2k8iA1 LYS 81 H 0.13 0.80 0.50 -0.55 8.42 9.30 2k8iA1 LYS 81 HA 0.33 0.03 0.25 -0.75 4.32 4.18 2k8iA1 LYS 81 HB2 0.07 0.04 0.02 -0.04 1.87 1.96 2k8iA1 LYS 81 HB3 0.10 0.03 -0.00 -0.04 1.79 1.87 2k8iA1 LYS 81 HG2 0.14 -0.13 -0.17 -0.04 1.46 1.26 2k8iA1 LYS 81 HG3 0.07 0.08 -0.77 -0.04 1.46 0.80 2k8iA1 LYS 81 HD2 0.05 -0.03 -0.11 -0.04 1.69 1.56 2k8iA1 LYS 81 HD3 0.02 0.02 -0.34 -0.04 1.68 1.34 2k8iA1 LYS 81 HE2 0.02 0.10 -0.14 -0.04 2.99 2.93 2k8iA1 LYS 81 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 2k8iA1 ASP 82 H 0.04 0.06 -0.40 -0.55 8.40 7.56 2k8iA1 ASP 82 HA 0.01 0.12 0.33 -0.75 4.63 4.34 2k8iA1 ASP 82 HB2 0.01 0.02 0.07 -0.04 2.71 2.76 2k8iA1 ASP 82 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.62 2k8iA1 VAL 83 H -0.10 0.26 -0.19 -0.55 8.24 7.65 2k8iA1 VAL 83 HA -0.14 0.04 0.36 -0.75 4.13 3.63 2k8iA1 VAL 83 HB -0.31 -0.00 0.09 -0.04 2.12 1.85 2k8iA1 VAL 83 HG13 -0.15 -0.00 0.08 -0.04 0.97 0.86 2k8iA1 VAL 83 HG23 -0.99 0.10 -0.13 -0.04 0.95 -0.11 2k8iA1 PHE 84 H -0.09 0.28 -0.59 -0.55 8.34 7.39 2k8iA1 PHE 84 HA -0.10 0.07 0.53 -0.75 4.62 4.37 2k8iA1 PHE 84 HB2 -0.08 0.15 0.09 -0.04 3.15 3.27 2k8iA1 PHE 84 HB3 -0.23 -0.08 0.13 -0.04 3.06 2.83 2k8iA1 PHE 84 HD2 -0.10 0.01 -0.09 -0.04 7.28 7.06 2k8iA1 PHE 84 HE2 0.17 -0.01 -0.12 -0.04 7.38 7.37 2k8iA1 PHE 84 HZ 0.18 -0.01 -0.11 -0.04 7.32 7.34 2k8iA1 MET 85 H -0.02 0.38 -0.66 -0.55 8.47 7.62 2k8iA1 MET 85 HA 0.01 0.08 0.33 -0.75 4.52 4.19 2k8iA1 MET 85 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.12 2k8iA1 MET 85 HB3 -0.01 0.16 0.14 -0.04 2.03 2.28 2k8iA1 MET 85 HG2 -0.03 0.12 0.08 -0.04 2.63 2.76 2k8iA1 MET 85 HG3 -0.01 -0.08 -0.03 -0.04 2.56 2.40 2k8iA1 MET 85 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.96 2k8iA1 GLY 86 H 0.00 0.05 -0.33 -0.55 8.43 7.61 2k8iA1 GLY 86 HA2 -0.01 0.12 0.48 -0.51 4.01 4.09 2k8iA1 GLY 86 HA3 -0.01 -0.05 0.24 -0.51 4.01 3.68 2k8iA1 VAL 87 H -0.02 0.33 -0.41 -0.55 8.24 7.58 2k8iA1 VAL 87 HA -0.11 -0.02 0.39 -0.75 4.13 3.64 2k8iA1 VAL 87 HB -0.13 0.20 -0.01 -0.04 2.12 2.14 2k8iA1 VAL 87 HG13 -0.24 -0.05 -0.27 -0.04 0.97 0.37 2k8iA1 VAL 87 HG23 -0.49 -0.04 -0.04 -0.04 0.95 0.35 2k8iA1 ASP 88 H -0.06 0.06 0.10 -0.55 8.40 7.95 2k8iA1 ASP 88 HA -0.02 0.14 0.43 -0.75 4.63 4.42 2k8iA1 ASP 88 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 2k8iA1 ASP 88 HB3 -0.02 -0.11 0.18 -0.04 2.70 2.70 2k8iA1 GLU 89 H -0.03 0.11 -0.04 -0.55 8.60 8.09 2k8iA1 GLU 89 HA -0.02 0.20 0.66 -0.75 4.29 4.39 2k8iA1 GLU 89 HB2 -0.01 -0.07 -0.00 -0.04 2.09 1.98 2k8iA1 GLU 89 HB3 -0.00 0.02 -0.16 -0.04 1.99 1.80 2k8iA1 GLU 89 HG2 -0.01 0.06 0.02 -0.04 2.34 2.38 2k8iA1 GLU 89 HG3 -0.01 0.04 -0.34 -0.04 2.34 1.98 2k8iA1 LEU 90 H -0.02 0.24 -0.06 -0.55 8.37 7.98 2k8iA1 LEU 90 HA -0.04 0.03 0.53 -0.75 4.35 4.12 2k8iA1 LEU 90 HB2 -0.00 0.02 0.12 -0.04 1.64 1.74 2k8iA1 LEU 90 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.53 2k8iA1 LEU 90 HG -0.04 0.09 -0.04 -0.04 1.64 1.60 2k8iA1 LEU 90 HD13 0.15 0.01 -0.01 -0.04 0.93 1.04 2k8iA1 LEU 90 HD23 -0.42 -0.01 -0.07 -0.04 0.89 0.36 2k8iA1 GLN 91 H 0.02 0.23 0.28 -0.55 8.47 8.46 2k8iA1 GLN 91 HA 0.01 0.18 0.82 -0.75 4.36 4.61 2k8iA1 GLN 91 HB2 0.01 0.05 -0.15 -0.04 2.15 2.02 2k8iA1 GLN 91 HB3 0.01 0.03 -0.10 -0.04 2.02 1.92 2k8iA1 GLN 91 HG2 0.00 -0.15 0.11 -0.04 2.40 2.32 2k8iA1 GLN 91 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 2k8iA1 GLN 91 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2k8iA1 GLN 91 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 2k8iA1 VAL 92 H 0.01 0.16 0.09 -0.55 8.24 7.94 2k8iA1 VAL 92 HA 0.00 0.04 0.37 -0.75 4.13 3.79 2k8iA1 VAL 92 HB 0.00 0.02 0.03 -0.04 2.12 2.13 2k8iA1 VAL 92 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 2k8iA1 VAL 92 HG23 0.00 -0.03 -0.11 -0.04 0.95 0.77 2k8iA1 GLY 93 H -0.00 0.95 0.34 -0.55 8.43 9.17 2k8iA1 GLY 93 HA2 0.00 0.02 0.35 -0.51 4.01 3.88 2k8iA1 GLY 93 HA3 0.00 0.11 0.67 -0.51 4.01 4.29 2k8iA1 MET 94 H -0.01 0.17 -0.15 -0.55 8.47 7.93 2k8iA1 MET 94 HA 0.00 0.11 0.66 -0.75 4.52 4.54 2k8iA1 MET 94 HB2 0.08 0.11 0.16 -0.04 2.15 2.45 2k8iA1 MET 94 HB3 0.16 0.03 -0.03 -0.04 2.03 2.14 2k8iA1 MET 94 HG2 0.02 0.02 -0.23 -0.04 2.63 2.40 2k8iA1 MET 94 HG3 0.04 -0.09 0.01 -0.04 2.56 2.47 2k8iA1 MET 94 HE3 0.05 0.11 0.04 -0.04 2.10 2.26 2k8iA1 ARG 95 H -0.02 0.19 0.24 -0.55 8.46 8.31 2k8iA1 ARG 95 HA -0.33 0.29 1.09 -0.75 4.34 4.62 2k8iA1 ARG 95 HB2 -0.07 -0.03 0.14 -0.04 1.90 1.90 2k8iA1 ARG 95 HB3 -0.11 0.00 -0.03 -0.04 1.80 1.63 2k8iA1 ARG 95 HG2 -0.20 0.07 -0.08 -0.04 1.67 1.43 2k8iA1 ARG 95 HG3 -0.14 0.04 -0.16 -0.04 1.67 1.37 2k8iA1 ARG 95 HD2 -0.11 -0.02 -0.03 -0.04 3.22 3.02 2k8iA1 ARG 95 HD3 -0.15 0.00 -0.08 -0.04 3.22 2.95 2k8iA1 PHE 96 H -0.50 0.59 0.28 -0.55 8.34 8.15 2k8iA1 PHE 96 HA -0.02 0.04 0.41 -0.75 4.62 4.30 2k8iA1 PHE 96 HB2 -0.01 0.08 0.02 -0.04 3.15 3.20 2k8iA1 PHE 96 HB3 -0.04 0.11 0.02 -0.04 3.06 3.11 2k8iA1 PHE 96 HD2 -0.04 0.05 -0.54 -0.04 7.28 6.71 2k8iA1 PHE 96 HE2 -0.20 -0.02 -0.15 -0.04 7.38 6.98 2k8iA1 PHE 96 HZ -0.77 -0.04 -0.14 -0.04 7.32 6.33 2k8iA1 LEU 97 H 0.16 0.13 0.11 -0.55 8.37 8.23 2k8iA1 LEU 97 HA 0.08 0.09 0.77 -0.75 4.35 4.53 2k8iA1 LEU 97 HB2 0.06 0.00 0.04 -0.04 1.64 1.70 2k8iA1 LEU 97 HB3 0.09 -0.00 0.07 -0.04 1.64 1.75 2k8iA1 LEU 97 HG 0.08 -0.00 -0.37 -0.04 1.64 1.30 2k8iA1 LEU 97 HD13 0.04 -0.01 -0.36 -0.04 0.93 0.56 2k8iA1 LEU 97 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2k8iA1 ALA 98 H 0.14 0.38 0.08 -0.55 8.40 8.45 2k8iA1 ALA 98 HA 0.30 0.15 0.89 -0.75 4.34 4.92 2k8iA1 ALA 98 HB3 0.42 0.04 -0.02 -0.04 1.41 1.81 2k8iA1 GLU 99 H 0.11 0.17 0.12 -0.55 8.60 8.45 2k8iA1 GLU 99 HA 0.05 0.14 0.71 -0.75 4.29 4.44 2k8iA1 GLU 99 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 2k8iA1 GLU 99 HB3 0.02 0.04 -0.02 -0.04 1.99 1.98 2k8iA1 GLU 99 HG2 0.04 0.01 -0.13 -0.04 2.34 2.23 2k8iA1 GLU 99 HG3 0.05 -0.01 -0.04 -0.04 2.34 2.30 2k8iA1 THR 100 H 0.02 0.23 -0.03 -0.55 8.28 7.95 2k8iA1 THR 100 HA 0.00 0.18 0.80 -0.75 4.39 4.61 2k8iA1 THR 100 HB 0.02 -0.14 0.10 -0.04 4.32 4.26 2k8iA1 THR 100 HG23 0.07 0.04 -0.38 -0.04 1.22 0.91 2k8iA1 ASP 101 H -0.00 0.18 0.12 -0.55 8.40 8.16 2k8iA1 ASP 101 HA -0.01 0.10 0.52 -0.75 4.63 4.49 2k8iA1 ASP 101 HB2 -0.01 0.02 0.14 -0.04 2.71 2.82 2k8iA1 ASP 101 HB3 -0.00 -0.01 0.12 -0.04 2.70 2.76 2k8iA1 GLN 102 H 0.01 0.04 -0.30 -0.55 8.47 7.67 2k8iA1 GLN 102 HA -0.00 0.15 0.42 -0.75 4.36 4.17 2k8iA1 GLN 102 HB2 0.00 0.05 0.03 -0.04 2.15 2.20 2k8iA1 GLN 102 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 2k8iA1 GLN 102 HG2 -0.00 -0.07 -0.08 -0.04 2.40 2.20 2k8iA1 GLN 102 HG3 0.01 -0.01 0.00 -0.04 2.39 2.35 2k8iA1 GLN 102 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.84 2k8iA1 GLN 102 HE22 -0.01 0.11 -0.02 -0.04 7.69 7.72 2k8iA1 GLY 103 H 0.00 0.29 -0.72 -0.55 8.43 7.45 2k8iA1 GLY 103 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2k8iA1 GLY 103 HA3 0.00 0.25 0.71 -0.51 4.01 4.47 2k8iA1 PRO 104 HA 0.05 0.21 0.61 -0.51 4.44 4.79 2k8iA1 PRO 104 HB2 0.02 0.05 0.05 -0.04 2.28 2.37 2k8iA1 PRO 104 HB3 0.04 -0.04 -0.06 -0.04 2.02 1.92 2k8iA1 PRO 104 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 2k8iA1 PRO 104 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 2k8iA1 PRO 104 HD2 0.01 0.28 0.29 -0.04 3.68 4.23 2k8iA1 PRO 104 HD3 0.01 0.05 0.19 -0.04 3.65 3.86 2k8iA1 VAL 105 H 0.06 0.99 0.37 -0.55 8.24 9.12 2k8iA1 VAL 105 HA 0.02 0.17 0.87 -0.75 4.13 4.43 2k8iA1 VAL 105 HB 0.05 -0.03 0.08 -0.04 2.12 2.17 2k8iA1 VAL 105 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 2k8iA1 VAL 105 HG23 0.02 0.06 -0.27 -0.04 0.95 0.73 2k8iA1 PRO 106 HA -0.02 0.10 0.63 -0.51 4.44 4.64 2k8iA1 PRO 106 HB2 -0.03 0.00 0.17 -0.04 2.28 2.38 2k8iA1 PRO 106 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 2k8iA1 PRO 106 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 2k8iA1 PRO 106 HG3 0.00 0.07 -0.02 -0.04 2.03 2.04 2k8iA1 PRO 106 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 2k8iA1 PRO 106 HD3 0.01 0.32 0.06 -0.04 3.65 3.99 2k8iA1 VAL 107 H -0.15 0.42 0.37 -0.55 8.24 8.33 2k8iA1 VAL 107 HA -0.09 0.22 0.81 -0.75 4.13 4.32 2k8iA1 VAL 107 HB -0.12 -0.10 -0.11 -0.04 2.12 1.75 2k8iA1 VAL 107 HG13 0.00 -0.01 -0.33 -0.04 0.97 0.59 2k8iA1 VAL 107 HG23 -0.17 0.04 -0.05 -0.04 0.95 0.73 2k8iA1 GLU 108 H -0.12 0.28 0.13 -0.55 8.60 8.34 2k8iA1 GLU 108 HA -0.34 0.32 0.93 -0.75 4.29 4.45 2k8iA1 GLU 108 HB2 -0.19 -0.00 -0.16 -0.04 2.09 1.70 2k8iA1 GLU 108 HB3 -0.04 0.01 0.01 -0.04 1.99 1.92 2k8iA1 GLU 108 HG2 -0.05 0.06 -0.27 -0.04 2.34 2.04 2k8iA1 GLU 108 HG3 -0.13 0.05 -0.43 -0.04 2.34 1.80 2k8iA1 ILE 109 H -0.19 0.69 0.28 -0.55 8.25 8.48 2k8iA1 ILE 109 HA -0.05 0.21 0.74 -0.75 4.18 4.33 2k8iA1 ILE 109 HB -0.02 0.05 0.34 -0.04 1.89 2.22 2k8iA1 ILE 109 HG12 -0.03 -0.04 -0.11 -0.04 1.49 1.28 2k8iA1 ILE 109 HG13 -0.12 0.07 0.01 -0.04 1.21 1.13 2k8iA1 ILE 109 HG23 0.01 -0.03 -0.22 -0.04 0.93 0.65 2k8iA1 ILE 109 HD13 0.08 0.01 -0.05 -0.04 0.88 0.88 2k8iA1 THR 110 H 0.01 0.93 0.55 -0.55 8.28 9.21 2k8iA1 THR 110 HA 0.01 0.13 0.91 -0.75 4.39 4.69 2k8iA1 THR 110 HB 0.02 -0.01 0.15 -0.04 4.32 4.43 2k8iA1 THR 110 HG23 0.03 0.04 -0.08 -0.04 1.22 1.16 2k8iA1 ALA 111 H 0.01 0.18 0.14 -0.55 8.40 8.19 2k8iA1 ALA 111 HA 0.01 0.09 0.45 -0.75 4.34 4.13 2k8iA1 ALA 111 HB3 0.02 0.06 -0.04 -0.04 1.41 1.41 2k8iA1 VAL 112 H -0.01 0.28 0.06 -0.55 8.24 8.02 2k8iA1 VAL 112 HA -0.01 0.03 0.90 -0.75 4.13 4.30 2k8iA1 VAL 112 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 2k8iA1 VAL 112 HG13 -0.01 0.09 -0.13 -0.04 0.97 0.88 2k8iA1 VAL 112 HG23 0.01 0.03 -0.47 -0.04 0.95 0.48 2k8iA1 GLU 113 H -0.14 0.58 0.24 -0.55 8.60 8.74 2k8iA1 GLU 113 HA -0.09 0.17 0.59 -0.75 4.29 4.21 2k8iA1 GLU 113 HB2 -0.72 -0.06 0.16 -0.04 2.09 1.43 2k8iA1 GLU 113 HB3 -0.23 -0.11 0.22 -0.04 1.99 1.84 2k8iA1 GLU 113 HG2 -0.13 0.00 -0.09 -0.04 2.34 2.08 2k8iA1 GLU 113 HG3 -0.10 0.01 -0.04 -0.04 2.34 2.17 2k8iA1 ASP 114 H -0.15 0.10 0.17 -0.55 8.40 7.97 2k8iA1 ASP 114 HA -0.04 0.15 0.38 -0.75 4.63 4.37 2k8iA1 ASP 114 HB2 -0.03 -0.07 0.17 -0.04 2.71 2.74 2k8iA1 ASP 114 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 2k8iA1 ASP 115 H -0.18 -0.18 -0.06 -0.55 8.40 7.44 2k8iA1 ASP 115 HA 0.02 0.30 0.92 -0.75 4.63 5.12 2k8iA1 ASP 115 HB2 0.07 -0.01 0.08 -0.04 2.71 2.82 2k8iA1 ASP 115 HB3 0.05 0.05 -0.14 -0.04 2.70 2.62 2k8iA1 HIS 116 H -0.32 -0.13 0.03 -0.55 8.41 7.44 2k8iA1 HIS 116 HA 0.09 0.08 0.97 -0.75 4.63 5.02 2k8iA1 HIS 116 HB2 0.08 0.14 -0.41 -0.04 3.26 3.03 2k8iA1 HIS 116 HB3 0.05 -0.01 -0.29 -0.04 3.20 2.90 2k8iA1 HIS 116 HD2 0.05 0.08 -0.35 -0.04 6.97 6.71 2k8iA1 HIS 116 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 2k8iA1 VAL 117 H 0.25 0.69 0.27 -0.55 8.24 8.90 2k8iA1 VAL 117 HA 0.05 0.05 1.03 -0.75 4.13 4.51 2k8iA1 VAL 117 HB 0.05 0.12 0.13 -0.04 2.12 2.38 2k8iA1 VAL 117 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.86 2k8iA1 VAL 117 HG23 0.16 0.02 -0.10 -0.04 0.95 1.00 2k8iA1 VAL 118 H 0.06 0.80 0.28 -0.55 8.24 8.82 2k8iA1 VAL 118 HA 0.11 0.24 1.06 -0.75 4.13 4.79 2k8iA1 VAL 118 HB 0.05 -0.09 0.08 -0.04 2.12 2.12 2k8iA1 VAL 118 HG13 0.06 0.02 -0.16 -0.04 0.97 0.84 2k8iA1 VAL 118 HG23 0.09 -0.00 -0.20 -0.04 0.95 0.80 2k8iA1 VAL 119 H 0.08 0.52 0.31 -0.55 8.24 8.61 2k8iA1 VAL 119 HA -0.00 0.32 1.06 -0.75 4.13 4.75 2k8iA1 VAL 119 HB -0.04 -0.03 -0.14 -0.04 2.12 1.87 2k8iA1 VAL 119 HG13 -0.10 0.00 -0.44 -0.04 0.97 0.39 2k8iA1 VAL 119 HG23 0.13 -0.01 -0.02 -0.04 0.95 1.01 2k8iA1 ASP 120 H 0.00 0.51 0.25 -0.55 8.40 8.62 2k8iA1 ASP 120 HA 0.04 0.11 1.01 -0.75 4.63 5.03 2k8iA1 ASP 120 HB2 0.05 -0.02 -0.05 -0.04 2.71 2.65 2k8iA1 ASP 120 HB3 0.05 0.12 0.10 -0.04 2.70 2.93 2k8iA1 GLY 121 H 0.03 0.30 -0.01 -0.55 8.43 8.20 2k8iA1 GLY 121 HA2 0.00 0.16 0.59 -0.51 4.01 4.25 2k8iA1 GLY 121 HA3 0.01 0.03 0.31 -0.51 4.01 3.86 2k8iA1 ASN 122 H 0.07 -0.02 -0.25 -0.55 8.53 7.78 2k8iA1 ASN 122 HA 0.09 0.33 0.83 -0.75 4.76 5.25 2k8iA1 ASN 122 HB2 0.19 0.04 0.02 -0.04 2.88 3.09 2k8iA1 ASN 122 HB3 0.19 0.03 -0.16 -0.04 2.79 2.81 2k8iA1 ASN 122 HD21 0.09 -0.03 0.00 -0.04 7.03 7.04 2k8iA1 ASN 122 HD22 -0.05 0.44 0.09 -0.04 7.74 8.18 2k8iA1 HIS 123 H 0.13 0.45 0.00 -0.55 8.41 8.45 2k8iA1 HIS 123 HA 0.00 0.26 0.67 -0.75 4.63 4.81 2k8iA1 HIS 123 HB2 -0.01 0.14 -0.04 -0.04 3.26 3.31 2k8iA1 HIS 123 HB3 -0.00 -0.27 0.11 -0.04 3.20 3.00 2k8iA1 HIS 123 HD2 -0.02 0.05 -0.07 -0.04 6.97 6.89 2k8iA1 HIS 123 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 2k8iA1 MET 124 H 0.11 0.01 -0.01 -0.55 8.47 8.03 2k8iA1 MET 124 HA -0.16 0.23 0.45 -0.75 4.52 4.29 2k8iA1 MET 124 HB2 -0.01 0.09 0.00 -0.04 2.15 2.19 2k8iA1 MET 124 HB3 0.02 0.08 0.06 -0.04 2.03 2.15 2k8iA1 MET 124 HG2 0.09 -0.00 0.12 -0.04 2.63 2.79 2k8iA1 MET 124 HG3 0.03 -0.37 0.13 -0.04 2.56 2.31 2k8iA1 MET 124 HE3 0.04 -0.01 0.05 -0.04 2.10 2.13 2k8iA1 LEU 125 H 0.03 -0.14 0.06 -0.55 8.37 7.76 2k8iA1 LEU 125 HA -0.01 0.33 0.74 -0.75 4.35 4.66 2k8iA1 LEU 125 HB2 0.03 -0.10 -0.02 -0.04 1.64 1.50 2k8iA1 LEU 125 HB3 0.02 0.04 0.06 -0.04 1.64 1.72 2k8iA1 LEU 125 HG -0.01 0.15 -0.12 -0.04 1.64 1.62 2k8iA1 LEU 125 HD13 0.00 -0.05 -0.12 -0.04 0.93 0.72 2k8iA1 LEU 125 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2k8iA1 ALA 126 H 0.06 -0.23 -0.06 -0.55 8.40 7.62 2k8iA1 ALA 126 HA 0.11 0.07 0.40 -0.75 4.34 4.16 2k8iA1 ALA 126 HB3 0.08 0.06 -0.04 -0.04 1.41 1.46 2k8iA1 GLY 127 H 0.06 0.20 0.07 -0.55 8.43 8.21 2k8iA1 GLY 127 HA2 0.05 -0.03 0.41 -0.51 4.01 3.93 2k8iA1 GLY 127 HA3 0.07 0.13 0.40 -0.51 4.01 4.11 2k8iA1 GLN 128 H 0.04 0.25 -0.55 -0.55 8.47 7.67 2k8iA1 GLN 128 HA 0.01 0.07 0.52 -0.75 4.36 4.20 2k8iA1 GLN 128 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 2k8iA1 GLN 128 HB3 0.01 0.15 0.13 -0.04 2.02 2.27 2k8iA1 GLN 128 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.35 2k8iA1 GLN 128 HG3 0.03 -0.04 -0.09 -0.04 2.39 2.25 2k8iA1 GLN 128 HE21 0.01 0.00 -0.08 -0.04 6.97 6.86 2k8iA1 GLN 128 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2k8iA1 ASN 129 H -0.01 0.12 0.26 -0.55 8.53 8.36 2k8iA1 ASN 129 HA 0.01 0.07 0.81 -0.75 4.76 4.90 2k8iA1 ASN 129 HB2 -0.02 -0.01 0.03 -0.04 2.88 2.85 2k8iA1 ASN 129 HB3 -0.02 0.05 -0.17 -0.04 2.79 2.61 2k8iA1 ASN 129 HD21 0.02 0.00 -0.08 -0.04 7.03 6.93 2k8iA1 ASN 129 HD22 0.02 0.05 -0.29 -0.04 7.74 7.48 2k8iA1 LEU 130 H -0.06 0.75 0.31 -0.55 8.37 8.83 2k8iA1 LEU 130 HA -0.18 0.17 0.98 -0.75 4.35 4.57 2k8iA1 LEU 130 HB2 -0.20 -0.04 0.04 -0.04 1.64 1.40 2k8iA1 LEU 130 HB3 -0.59 0.01 -0.08 -0.04 1.64 0.94 2k8iA1 LEU 130 HG 0.05 0.09 -0.33 -0.04 1.64 1.41 2k8iA1 LEU 130 HD13 0.39 -0.07 -0.21 -0.04 0.93 1.00 2k8iA1 LEU 130 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.65 2k8iA1 LYS 131 H -0.33 0.98 0.39 -0.55 8.42 8.90 2k8iA1 LYS 131 HA -0.30 0.48 1.27 -0.75 4.32 5.01 2k8iA1 LYS 131 HB2 -0.12 0.08 0.03 -0.04 1.87 1.82 2k8iA1 LYS 131 HB3 -0.09 -0.03 -0.07 -0.04 1.79 1.57 2k8iA1 LYS 131 HG2 -0.05 0.01 -0.15 -0.04 1.46 1.23 2k8iA1 LYS 131 HG3 -0.10 -0.11 -0.40 -0.04 1.46 0.80 2k8iA1 LYS 131 HD2 -0.03 -0.02 -0.12 -0.04 1.69 1.48 2k8iA1 LYS 131 HD3 -0.05 0.05 -0.24 -0.04 1.68 1.39 2k8iA1 LYS 131 HE2 -0.02 0.04 -0.08 -0.04 2.99 2.89 2k8iA1 LYS 131 HE3 -0.04 -0.00 -0.11 -0.04 2.99 2.80 2k8iA1 PHE 132 H -0.09 0.73 0.38 -0.55 8.34 8.81 2k8iA1 PHE 132 HA 0.07 0.45 1.04 -0.75 4.62 5.42 2k8iA1 PHE 132 HB2 -0.09 -0.03 0.08 -0.04 3.15 3.07 2k8iA1 PHE 132 HB3 0.03 -0.03 -0.13 -0.04 3.06 2.89 2k8iA1 PHE 132 HD2 0.08 0.02 -0.17 -0.04 7.28 7.16 2k8iA1 PHE 132 HE2 0.17 -0.03 -0.12 -0.04 7.38 7.35 2k8iA1 PHE 132 HZ 0.02 -0.05 -0.08 -0.04 7.32 7.17 2k8iA1 ASN 133 H 0.11 0.59 0.37 -0.55 8.53 9.05 2k8iA1 ASN 133 HA -0.07 0.18 0.99 -0.75 4.76 5.11 2k8iA1 ASN 133 HB2 0.02 -0.05 0.24 -0.04 2.88 3.05 2k8iA1 ASN 133 HB3 -0.01 0.06 -0.02 -0.04 2.79 2.79 2k8iA1 ASN 133 HD21 0.00 0.02 -0.05 -0.04 7.03 6.95 2k8iA1 ASN 133 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 2k8iA1 VAL 134 H -0.33 0.83 0.39 -0.55 8.24 8.58 2k8iA1 VAL 134 HA 0.01 0.09 0.72 -0.75 4.13 4.20 2k8iA1 VAL 134 HB -0.52 0.06 0.02 -0.04 2.12 1.64 2k8iA1 VAL 134 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.66 2k8iA1 VAL 134 HG23 -0.28 0.02 -0.14 -0.04 0.95 0.52 2k8iA1 GLU 135 H 0.03 0.28 0.12 -0.55 8.60 8.49 2k8iA1 GLU 135 HA 0.02 0.35 0.92 -0.75 4.29 4.82 2k8iA1 GLU 135 HB2 0.02 0.10 0.26 -0.04 2.09 2.43 2k8iA1 GLU 135 HB3 0.02 0.00 0.04 -0.04 1.99 2.02 2k8iA1 GLU 135 HG2 0.02 0.06 -0.07 -0.04 2.34 2.31 2k8iA1 GLU 135 HG3 0.00 -0.00 -0.37 -0.04 2.34 1.93 2k8iA1 VAL 136 H 0.05 0.55 0.05 -0.55 8.24 8.35 2k8iA1 VAL 136 HA 0.06 -0.08 0.61 -0.75 4.13 3.97 2k8iA1 VAL 136 HB 0.08 0.01 -0.02 -0.04 2.12 2.15 2k8iA1 VAL 136 HG13 0.08 0.04 0.05 -0.04 0.97 1.10 2k8iA1 VAL 136 HG23 0.06 -0.01 -0.30 -0.04 0.95 0.65 2k8iA1 VAL 137 H 0.05 0.24 0.60 -0.55 8.24 8.57 2k8iA1 VAL 137 HA 0.02 0.06 0.48 -0.75 4.13 3.94 2k8iA1 VAL 137 HB 0.02 0.05 0.16 -0.04 2.12 2.30 2k8iA1 VAL 137 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 2k8iA1 VAL 137 HG23 0.03 -0.03 -0.01 -0.04 0.95 0.89 2k8iA1 ALA 138 H 0.02 0.43 0.25 -0.55 8.40 8.56 2k8iA1 ALA 138 HA 0.01 0.15 0.75 -0.75 4.34 4.50 2k8iA1 ALA 138 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.29 2k8iA1 ILE 139 H -0.00 0.30 0.19 -0.55 8.25 8.19 2k8iA1 ILE 139 HA -0.03 0.13 0.86 -0.75 4.18 4.39 2k8iA1 ILE 139 HB -0.00 0.09 0.01 -0.04 1.89 1.94 2k8iA1 ILE 139 HG12 -0.01 0.00 -0.15 -0.04 1.49 1.30 2k8iA1 ILE 139 HG13 0.01 -0.15 -0.61 -0.04 1.21 0.42 2k8iA1 ILE 139 HG23 -0.03 -0.01 -0.32 -0.04 0.93 0.53 2k8iA1 ILE 139 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 2k8iA1 ARG 140 H -0.03 0.67 0.29 -0.55 8.46 8.83 2k8iA1 ARG 140 HA -0.01 0.16 0.84 -0.75 4.34 4.58 2k8iA1 ARG 140 HB2 -0.00 0.05 -0.15 -0.04 1.90 1.76 2k8iA1 ARG 140 HB3 -0.01 -0.03 -0.04 -0.04 1.80 1.68 2k8iA1 ARG 140 HG2 -0.00 0.08 -0.43 -0.04 1.67 1.28 2k8iA1 ARG 140 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 2k8iA1 ARG 140 HD2 0.02 -0.09 -0.13 -0.04 3.22 2.98 2k8iA1 ARG 140 HD3 0.02 0.01 -0.08 -0.04 3.22 3.13 2k8iA1 GLU 141 H -0.01 0.19 0.15 -0.55 8.60 8.38 2k8iA1 GLU 141 HA -0.01 0.05 0.93 -0.75 4.29 4.51 2k8iA1 GLU 141 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 2k8iA1 GLU 141 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 2k8iA1 GLU 141 HG2 -0.01 -0.06 0.18 -0.04 2.34 2.42 2k8iA1 GLU 141 HG3 -0.01 0.03 0.08 -0.04 2.34 2.41 2k8iA1 ALA 142 H -0.02 0.36 0.35 -0.55 8.40 8.54 2k8iA1 ALA 142 HA -0.03 0.05 0.15 -0.75 4.34 3.76 2k8iA1 ALA 142 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 2k8iA1 THR 143 H -0.10 0.05 0.12 -0.55 8.28 7.80 2k8iA1 THR 143 HA -0.08 0.29 0.38 -0.75 4.39 4.24 2k8iA1 THR 143 HB -0.21 0.07 0.25 -0.04 4.32 4.39 2k8iA1 THR 143 HG23 -0.06 0.04 0.02 -0.04 1.22 1.18 2k8iA1 GLU 144 H -0.08 0.25 -0.66 -0.55 8.60 7.56 2k8iA1 GLU 144 HA -0.07 0.08 0.33 -0.75 4.29 3.88 2k8iA1 GLU 144 HB2 -0.08 0.24 0.31 -0.04 2.09 2.52 2k8iA1 GLU 144 HB3 -0.06 0.01 0.07 -0.04 1.99 1.97 2k8iA1 GLU 144 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 2k8iA1 GLU 144 HG3 -0.05 0.00 -0.31 -0.04 2.34 1.94 2k8iA1 GLU 145 H -0.19 0.70 -0.74 -0.55 8.60 7.82 2k8iA1 GLU 145 HA -0.38 0.14 0.41 -0.75 4.29 3.71 2k8iA1 GLU 145 HB2 -0.34 -0.09 0.05 -0.04 2.09 1.66 2k8iA1 GLU 145 HB3 -0.26 0.07 -0.01 -0.04 1.99 1.75 2k8iA1 GLU 145 HG2 -0.12 0.02 0.04 -0.04 2.34 2.25 2k8iA1 GLU 145 HG3 -0.16 0.15 0.13 -0.04 2.34 2.42 2k8iA1 GLU 146 H -0.23 -0.02 -0.26 -0.55 8.60 7.54 2k8iA1 GLU 146 HA -0.10 0.32 0.38 -0.75 4.29 4.14 2k8iA1 GLU 146 HB2 -0.10 -0.20 -0.01 -0.04 2.09 1.74 2k8iA1 GLU 146 HB3 -0.07 0.09 -0.17 -0.04 1.99 1.79 2k8iA1 GLU 146 HG2 0.06 -0.04 0.09 -0.04 2.34 2.41 2k8iA1 GLU 146 HG3 -0.16 -0.01 0.01 -0.04 2.34 2.15 2k8iA1 LEU 147 H -0.13 -0.07 -0.61 -0.55 8.37 7.02 2k8iA1 LEU 147 HA -0.11 0.10 0.38 -0.75 4.35 3.96 2k8iA1 LEU 147 HB2 -0.03 0.16 0.10 -0.04 1.64 1.82 2k8iA1 LEU 147 HB3 0.06 0.06 0.02 -0.04 1.64 1.73 2k8iA1 LEU 147 HG -0.06 -0.31 -0.05 -0.04 1.64 1.17 2k8iA1 LEU 147 HD13 0.00 0.04 0.03 -0.04 0.93 0.96 2k8iA1 LEU 147 HD23 -0.00 0.07 -0.04 -0.04 0.89 0.87 2k8iA1 ALA 148 H -0.14 0.62 -0.03 -0.55 8.40 8.31 2k8iA1 ALA 148 HA 0.01 0.03 0.35 -0.75 4.34 3.97 2k8iA1 ALA 148 HB3 -0.15 -0.00 0.10 -0.04 1.41 1.31 2k8iA1 HIS 149 H -0.16 0.28 -0.44 -0.55 8.41 7.54 2k8iA1 HIS 149 HA 0.08 0.13 0.70 -0.75 4.63 4.78 2k8iA1 HIS 149 HB2 0.10 -0.01 0.03 -0.04 3.26 3.34 2k8iA1 HIS 149 HB3 0.22 -0.03 0.00 -0.04 3.20 3.35 2k8iA1 HIS 149 HD2 0.04 0.07 -0.25 -0.04 6.97 6.78 2k8iA1 HIS 149 HE1 0.01 -0.06 -0.04 -0.04 7.75 7.62 2k8iA1 GLY 150 H 0.05 0.33 -0.13 -0.55 8.43 8.13 2k8iA1 GLY 150 HA2 -0.09 0.02 0.30 -0.51 4.01 3.72 2k8iA1 GLY 150 HA3 0.12 0.16 0.71 -0.51 4.01 4.50 2k8iA1 HIS 151 H 0.16 0.28 0.09 -0.55 8.41 8.39 2k8iA1 HIS 151 HA -0.03 -0.02 0.50 -0.75 4.63 4.32 2k8iA1 HIS 151 HB2 0.05 -0.14 0.14 -0.04 3.26 3.26 2k8iA1 HIS 151 HB3 0.04 0.18 -0.24 -0.04 3.20 3.14 2k8iA1 HIS 151 HD2 0.11 -0.06 -0.38 -0.04 6.97 6.59 2k8iA1 HIS 151 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 2k8iA1 VAL 152 H 0.04 0.13 0.03 -0.55 8.24 7.90 2k8iA1 VAL 152 HA -0.03 0.00 0.29 -0.75 4.13 3.64 2k8iA1 VAL 152 HB -0.02 0.02 -0.10 -0.04 2.12 1.97 2k8iA1 VAL 152 HG13 -0.01 -0.06 -0.12 -0.04 0.97 0.73 2k8iA1 VAL 152 HG23 0.03 0.03 -0.20 -0.04 0.95 0.76 2k8iA1 HIS 153 H 0.10 0.07 0.10 -0.55 8.41 8.13 2k8iA1 HIS 153 HA -0.14 0.30 0.74 -0.75 4.63 4.78 2k8iA1 HIS 153 HB2 0.02 0.08 0.03 -0.04 3.26 3.36 2k8iA1 HIS 153 HB3 -0.05 -0.07 -0.08 -0.04 3.20 2.96 2k8iA1 HIS 153 HD2 0.02 0.05 -0.05 -0.04 6.97 6.94 2k8iA1 HIS 153 HE1 -0.02 0.04 -0.04 -0.04 7.75 7.69 2k8iA1 GLY 154 H -0.20 -0.06 -0.15 -0.55 8.43 7.47 2k8iA1 GLY 154 HA2 -0.15 0.15 0.42 -0.51 4.01 3.93 2k8iA1 GLY 154 HA3 -0.39 0.08 0.30 -0.51 4.01 3.50 2k8iA1 ALA 155 H -0.04 0.11 -0.02 -0.55 8.40 7.91 2k8iA1 ALA 155 HA -0.04 0.21 0.67 -0.75 4.34 4.42 2k8iA1 ALA 155 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 2k8iA1 HIS 156 H 0.08 -0.05 0.02 -0.55 8.41 7.91 2k8iA1 HIS 156 HA -0.03 0.10 0.50 -0.75 4.63 4.45 2k8iA1 HIS 156 HB2 0.01 -0.04 0.07 -0.04 3.26 3.26 2k8iA1 HIS 156 HB3 -0.00 -0.01 0.06 -0.04 3.20 3.21 2k8iA1 HIS 156 HD2 0.04 0.05 -0.26 -0.04 6.97 6.76 2k8iA1 HIS 156 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2k8iA1 ASP 157 H -0.33 0.15 0.15 -0.55 8.40 7.83 2k8iA1 ASP 157 HA -0.26 0.15 0.52 -0.75 4.63 4.29 2k8iA1 ASP 157 HB2 -0.14 0.14 0.00 -0.04 2.71 2.67 2k8iA1 ASP 157 HB3 -0.15 0.06 -0.06 -0.04 2.70 2.50 2k8iA1 HIS 158 H -0.06 0.10 0.09 -0.55 8.41 8.00 2k8iA1 HIS 158 HA 0.14 0.22 0.48 -0.75 4.63 4.71 2k8iA1 HIS 158 HB2 0.12 -0.02 0.02 -0.04 3.26 3.34 2k8iA1 HIS 158 HB3 0.09 0.04 0.11 -0.04 3.20 3.39 2k8iA1 HIS 158 HD2 0.11 0.04 -0.16 -0.04 6.97 6.91 2k8iA1 HIS 158 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2k8iA1 HIS 159 H 0.14 -0.10 -0.30 -0.55 8.41 7.60 2k8iA1 HIS 159 HA 0.08 0.24 0.80 -0.75 4.63 4.99 2k8iA1 HIS 159 HB2 0.12 0.08 -0.18 -0.04 3.26 3.25 2k8iA1 HIS 159 HB3 0.11 -0.13 0.12 -0.04 3.20 3.26 2k8iA1 HIS 159 HD2 0.03 0.04 0.06 -0.04 6.97 7.06 2k8iA1 HIS 159 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.64 2k8iA1 HIS 160 H 0.04 0.02 0.03 -0.55 8.41 7.95 2k8iA1 HIS 160 HA -0.17 0.10 0.51 -0.75 4.63 4.32 2k8iA1 HIS 160 HB2 -0.36 0.27 0.01 -0.04 3.26 3.14 2k8iA1 HIS 160 HB3 -0.65 -0.08 -0.21 -0.04 3.20 2.22 2k8iA1 HIS 160 HD2 -0.13 0.03 0.04 -0.04 6.97 6.86 2k8iA1 HIS 160 HE1 -0.07 -0.01 -0.07 -0.04 7.75 7.55 2k8iA1 ASP 161 H 0.06 0.28 0.19 -0.55 8.40 8.38 2k8iA1 ASP 161 HA -0.36 0.13 0.57 -0.75 4.63 4.21 2k8iA1 ASP 161 HB2 -0.08 -0.07 0.02 -0.04 2.71 2.54 2k8iA1 ASP 161 HB3 -0.31 0.18 -0.23 -0.04 2.70 2.29 2k8iA1 HIS 162 H -0.16 0.07 0.15 -0.55 8.41 7.92 2k8iA1 HIS 162 HA 0.14 0.25 0.98 -0.75 4.63 5.25 2k8iA1 HIS 162 HB2 0.03 0.02 0.08 -0.04 3.26 3.35 2k8iA1 HIS 162 HB3 0.05 0.06 0.06 -0.04 3.20 3.33 2k8iA1 HIS 162 HD2 0.10 0.07 -0.17 -0.04 6.97 6.93 2k8iA1 HIS 162 HE1 -0.03 0.07 -0.05 -0.04 7.75 7.70 2k8iA1 ASP 163 H 0.06 -0.02 0.11 -0.55 8.40 8.00 2k8iA1 ASP 163 HA -0.01 0.19 0.27 -0.75 4.63 4.33 2k8iA1 ASP 163 HB2 -0.01 0.00 0.17 -0.04 2.71 2.84 2k8iA1 ASP 163 HB3 -0.05 0.05 0.13 -0.04 2.70 2.80 2k8iA1 HIS 164 H 0.10 0.43 -0.51 -0.55 8.41 7.89 2k8iA1 HIS 164 HA 0.02 0.07 0.65 -0.75 4.63 4.61 2k8iA1 HIS 164 HB2 0.03 0.02 -0.03 -0.04 3.26 3.25 2k8iA1 HIS 164 HB3 0.07 -0.05 -0.07 -0.04 3.20 3.11 2k8iA1 HIS 164 HD2 0.08 0.07 -0.01 -0.04 6.97 7.07 2k8iA1 HIS 164 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 2k8iA1 ASP 165 H 0.06 0.24 0.22 -0.55 8.40 8.37 2k8iA1 ASP 165 HA 0.07 0.16 0.88 -0.75 4.63 4.99 2k8iA1 ASP 165 HB2 -0.11 0.09 -0.24 -0.04 2.71 2.41 2k8iA1 ASP 165 HB3 -0.08 0.03 0.03 -0.04 2.70 2.64 2k8iA1 HIS 166 H 0.26 0.16 0.10 -0.55 8.41 8.38 2k8iA1 HIS 166 HA -0.03 0.25 0.89 -0.75 4.63 4.98 2k8iA1 HIS 166 HB2 -0.08 0.02 0.17 -0.04 3.26 3.34 2k8iA1 HIS 166 HB3 -0.01 0.01 -0.11 -0.04 3.20 3.05 2k8iA1 HIS 166 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.91 2k8iA1 HIS 166 HE1 -0.12 0.00 -0.02 -0.04 7.75 7.57 2k8iA1 HIS 167 H 0.02 0.00 -0.07 -0.55 8.41 7.82 2k8iA1 HIS 167 HA -0.39 0.24 0.80 -0.75 4.63 4.52 2k8iA1 HIS 167 HB2 -0.12 -0.01 -0.02 -0.04 3.26 3.07 2k8iA1 HIS 167 HB3 -0.18 -0.05 0.11 -0.04 3.20 3.04 2k8iA1 HIS 167 HD2 -0.21 0.01 0.03 -0.04 6.97 6.75 2k8iA1 HIS 167 HE1 -0.07 0.02 -0.03 -0.04 7.75 7.62 2k8iA1 HIS 168 H -0.10 0.17 0.07 -0.55 8.41 8.01 2k8iA1 HIS 168 HA -0.17 0.13 0.93 -0.75 4.63 4.76 2k8iA1 HIS 168 HB2 -0.07 0.02 0.21 -0.04 3.26 3.38 2k8iA1 HIS 168 HB3 -0.35 0.07 0.10 -0.04 3.20 2.99 2k8iA1 HIS 168 HD2 -0.04 0.04 -0.06 -0.04 6.97 6.87 2k8iA1 HIS 168 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 2k8iA1 HIS 169 H 0.03 0.23 0.04 -0.55 8.41 8.17 2k8iA1 HIS 169 HA -0.02 0.08 0.23 -0.75 4.63 4.17 2k8iA1 HIS 169 HB2 0.01 0.01 0.01 -0.04 3.26 3.26 2k8iA1 HIS 169 HB3 0.04 0.00 -0.00 -0.04 3.20 3.19 2k8iA1 HIS 169 HD2 -0.01 -0.00 0.00 -0.04 6.97 6.92 2k8iA1 HIS 169 HE1 0.03 -0.00 -0.00 -0.04 7.75 7.73 2k8iA1 HIS 170 H -0.32 -0.02 -0.21 -0.55 8.41 7.31 2k8iA1 HIS 170 HA -0.03 0.14 0.78 -0.75 4.63 4.77 2k8iA1 HIS 170 HB2 0.01 0.01 -0.01 -0.04 3.26 3.23 2k8iA1 HIS 170 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 2k8iA1 HIS 170 HD2 0.00 0.02 -0.10 -0.04 6.97 6.84 2k8iA1 HIS 170 HE1 0.05 0.03 0.02 -0.04 7.75 7.81 2k8iA1 HIS 171 H 0.11 0.21 0.05 -0.55 8.41 8.24 2k8iA1 HIS 171 HA 0.06 0.16 0.43 -0.75 4.63 4.52 2k8iA1 HIS 171 HB2 0.00 0.18 -0.31 -0.04 3.26 3.09 2k8iA1 HIS 171 HB3 -0.02 0.01 -0.07 -0.04 3.20 3.09 2k8iA1 HIS 171 HD2 0.02 0.02 0.03 -0.04 6.97 7.01 2k8iA1 HIS 171 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70