============================================================================= 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. PHE 78 1.000 46.102 30.624 6.112 -99.200 -91.000 PHE 88 1.000 43.695 6.777 26.539 -99.200 -91.000 TYR 97 0.840 53.418 7.333 19.986 -99.200 -91.000 PHE 103 1.000 53.803 22.203 5.228 -99.200 -91.000 TYR 105 0.840 51.026 26.905 -2.571 -99.200 -91.000 PHE 113 1.000 52.033 23.905 -0.448 -99.200 -91.000 PHE 114 1.000 54.718 17.555 1.815 -99.200 -91.000 TYR 116 0.840 56.304 14.294 6.811 -99.200 -91.000 TYR 118 0.840 58.497 10.024 11.666 -99.200 -91.000 TYR 126 0.840 51.730 6.008 6.494 -99.200 -91.000 TYR 127 0.840 56.496 12.194 0.342 -99.200 -91.000 TYR 134 0.840 55.634 9.545 -3.302 -99.200 -91.000 TYR 149 0.840 32.769 -10.375 4.585 -99.200 -91.000 TYR 155 0.840 38.157 6.996 15.295 -99.200 -91.000 TYR 156 0.840 33.823 6.207 19.050 -99.200 -91.000 PHE 161 1.000 27.885 0.479 10.869 -99.200 -91.000 PHE 163 1.000 31.546 -1.342 7.867 -99.200 -91.000 PHE 169 1.000 44.026 0.125 14.078 -99.200 -91.000 PHE 178 1.000 47.197 2.492 10.405 -99.200 -91.000 PHE 179 1.000 40.729 5.389 2.100 -99.200 -91.000 PHE 184 1.000 42.617 -1.401 8.887 -99.200 -91.000 PHE 187 1.000 39.145 7.802 9.400 -99.200 -91.000 TYR 199 0.840 43.475 20.880 15.269 -99.200 -91.000 PHE 206 1.000 47.411 17.145 -0.717 -99.200 -91.000 PHE 228 1.000 44.597 24.066 6.235 -99.200 -91.000 HIS 244 0.900 32.341 8.524 -0.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lbwA1 MET 1 HA 0.00 -0.13 0.23 -0.75 4.52 3.87 1lbwA1 MET 1 HB2 0.04 0.00 0.03 -0.04 2.15 2.18 1lbwA1 MET 1 HB3 0.12 0.02 0.02 -0.04 2.03 2.15 1lbwA1 MET 1 HG2 0.06 0.06 -0.37 -0.04 2.63 2.35 1lbwA1 MET 1 HG3 -0.03 -0.07 -0.09 -0.04 2.56 2.32 1lbwA1 MET 1 HE3 0.10 0.01 -0.09 -0.04 2.10 2.08 1lbwA1 ASP 2 H -0.02 -0.01 0.13 -0.55 8.40 7.95 1lbwA1 ASP 2 HA -0.06 0.37 0.94 -0.75 4.63 5.13 1lbwA1 ASP 2 HB2 0.02 0.00 0.20 -0.04 2.71 2.88 1lbwA1 ASP 2 HB3 -0.02 0.15 -0.05 -0.04 2.70 2.75 1lbwA1 GLU 3 H 0.11 0.25 0.19 -0.55 8.60 8.60 1lbwA1 GLU 3 HA 0.18 0.13 0.28 -0.75 4.29 4.13 1lbwA1 GLU 3 HB2 0.19 0.00 0.08 -0.04 2.09 2.32 1lbwA1 GLU 3 HB3 0.38 0.07 0.18 -0.04 1.99 2.59 1lbwA1 GLU 3 HG2 0.43 0.07 0.14 -0.04 2.34 2.93 1lbwA1 GLU 3 HG3 0.19 -0.01 0.18 -0.04 2.34 2.66 1lbwA1 ARG 4 H -0.00 0.07 -0.22 -0.55 8.46 7.75 1lbwA1 ARG 4 HA -0.09 0.15 0.60 -0.75 4.34 4.24 1lbwA1 ARG 4 HB2 -0.05 0.03 -0.05 -0.04 1.90 1.80 1lbwA1 ARG 4 HB3 -0.05 0.07 0.06 -0.04 1.80 1.84 1lbwA1 ARG 4 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.59 1lbwA1 ARG 4 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 1lbwA1 ARG 4 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 1lbwA1 ARG 4 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1lbwA1 ASP 5 H -0.10 0.05 -0.19 -0.55 8.40 7.62 1lbwA1 ASP 5 HA -0.14 0.11 0.55 -0.75 4.63 4.39 1lbwA1 ASP 5 HB2 -0.10 0.07 0.10 -0.04 2.71 2.74 1lbwA1 ASP 5 HB3 -0.10 0.06 0.03 -0.04 2.70 2.64 1lbwA1 ALA 6 H -0.36 0.56 -0.24 -0.55 8.40 7.81 1lbwA1 ALA 6 HA -0.94 0.03 0.21 -0.75 4.34 2.88 1lbwA1 ALA 6 HB3 -1.35 0.03 -0.04 -0.04 1.41 0.01 1lbwA1 LEU 7 H -0.69 0.39 -0.24 -0.55 8.37 7.27 1lbwA1 LEU 7 HA -0.46 0.03 0.48 -0.75 4.35 3.66 1lbwA1 LEU 7 HB2 -0.12 0.03 0.08 -0.04 1.64 1.58 1lbwA1 LEU 7 HB3 -0.25 0.05 0.14 -0.04 1.64 1.54 1lbwA1 LEU 7 HG -0.20 0.01 -0.30 -0.04 1.64 1.10 1lbwA1 LEU 7 HD13 -0.39 -0.02 -0.04 -0.04 0.93 0.45 1lbwA1 LEU 7 HD23 -0.24 0.00 -0.06 -0.04 0.89 0.55 1lbwA1 ARG 8 H -0.28 0.42 -0.19 -0.55 8.46 7.86 1lbwA1 ARG 8 HA -0.16 0.01 0.36 -0.75 4.34 3.79 1lbwA1 ARG 8 HB2 -0.14 0.06 0.15 -0.04 1.90 1.93 1lbwA1 ARG 8 HB3 -0.16 0.09 0.12 -0.04 1.80 1.81 1lbwA1 ARG 8 HG2 -0.10 -0.04 -0.06 -0.04 1.67 1.43 1lbwA1 ARG 8 HG3 -0.09 -0.01 0.02 -0.04 1.67 1.55 1lbwA1 ARG 8 HD2 -0.07 0.00 -0.05 -0.04 3.22 3.06 1lbwA1 ARG 8 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.09 1lbwA1 ILE 9 H -0.27 0.62 -0.15 -0.55 8.25 7.89 1lbwA1 ILE 9 HA -0.11 0.04 0.37 -0.75 4.18 3.72 1lbwA1 ILE 9 HB -0.22 0.05 0.03 -0.04 1.89 1.71 1lbwA1 ILE 9 HG12 -0.06 0.02 -0.04 -0.04 1.49 1.37 1lbwA1 ILE 9 HG13 -0.14 0.08 0.01 -0.04 1.21 1.12 1lbwA1 ILE 9 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 1lbwA1 ILE 9 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.63 1lbwA1 SER 10 H -0.38 0.49 -0.32 -0.55 8.46 7.71 1lbwA1 SER 10 HA -0.21 -0.02 0.36 -0.75 4.49 3.87 1lbwA1 SER 10 HB2 -0.73 0.17 0.16 -0.04 3.95 3.50 1lbwA1 SER 10 HB3 -1.99 -0.09 -0.04 -0.04 3.93 1.78 1lbwA1 ARG 11 H -0.35 0.59 -0.13 -0.55 8.46 8.01 1lbwA1 ARG 11 HA -0.11 -0.02 0.36 -0.75 4.34 3.81 1lbwA1 ARG 11 HB2 -0.15 0.18 0.15 -0.04 1.90 2.03 1lbwA1 ARG 11 HB3 -0.09 0.00 -0.06 -0.04 1.80 1.61 1lbwA1 ARG 11 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.60 1lbwA1 ARG 11 HG3 0.08 -0.06 -0.02 -0.04 1.67 1.63 1lbwA1 ARG 11 HD2 -0.10 0.05 -0.13 -0.04 3.22 3.00 1lbwA1 ARG 11 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.07 1lbwA1 GLU 12 H -0.13 0.51 -0.13 -0.55 8.60 8.30 1lbwA1 GLU 12 HA -0.07 0.03 0.46 -0.75 4.29 3.96 1lbwA1 GLU 12 HB2 -0.06 0.04 -0.00 -0.04 2.09 2.03 1lbwA1 GLU 12 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.93 1lbwA1 GLU 12 HG2 -0.08 -0.07 0.05 -0.04 2.34 2.21 1lbwA1 GLU 12 HG3 -0.10 0.32 0.15 -0.04 2.34 2.67 1lbwA1 ILE 13 H -0.10 0.53 -0.21 -0.55 8.25 7.92 1lbwA1 ILE 13 HA -0.04 0.02 0.46 -0.75 4.18 3.87 1lbwA1 ILE 13 HB -0.07 0.18 0.23 -0.04 1.89 2.19 1lbwA1 ILE 13 HG12 -0.02 0.00 0.10 -0.04 1.49 1.53 1lbwA1 ILE 13 HG13 -0.03 0.13 0.05 -0.04 1.21 1.32 1lbwA1 ILE 13 HG23 0.01 -0.04 -0.15 -0.04 0.93 0.71 1lbwA1 ILE 13 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 1lbwA1 ALA 14 H -0.10 0.89 0.03 -0.55 8.40 8.66 1lbwA1 ALA 14 HA -0.08 -0.09 0.36 -0.75 4.34 3.78 1lbwA1 ALA 14 HB3 -0.46 0.04 0.04 -0.04 1.41 0.98 1lbwA1 GLY 15 H -0.12 0.38 -0.59 -0.55 8.43 7.55 1lbwA1 GLY 15 HA2 -0.08 0.00 0.42 -0.51 4.01 3.84 1lbwA1 GLY 15 HA3 -0.06 0.06 0.29 -0.51 4.01 3.79 1lbwA1 GLU 16 H -0.04 0.57 0.08 -0.55 8.60 8.67 1lbwA1 GLU 16 HA -0.01 0.04 0.49 -0.75 4.29 4.06 1lbwA1 GLU 16 HB2 -0.02 0.12 0.17 -0.04 2.09 2.32 1lbwA1 GLU 16 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 1lbwA1 GLU 16 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.26 1lbwA1 GLU 16 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1lbwA1 VAL 17 H -0.00 0.64 -0.05 -0.55 8.24 8.29 1lbwA1 VAL 17 HA 0.03 -0.02 0.29 -0.75 4.13 3.67 1lbwA1 VAL 17 HB 0.07 0.04 0.08 -0.04 2.12 2.27 1lbwA1 VAL 17 HG13 0.08 0.01 -0.01 -0.04 0.97 1.01 1lbwA1 VAL 17 HG23 0.03 0.03 0.08 -0.04 0.95 1.04 1lbwA1 ARG 18 H 0.04 0.59 -0.18 -0.55 8.46 8.35 1lbwA1 ARG 18 HA 0.16 -0.04 0.41 -0.75 4.34 4.12 1lbwA1 ARG 18 HB2 0.13 0.22 0.19 -0.04 1.90 2.40 1lbwA1 ARG 18 HB3 0.08 0.03 0.08 -0.04 1.80 1.94 1lbwA1 ARG 18 HG2 0.15 -0.00 0.06 -0.04 1.67 1.84 1lbwA1 ARG 18 HG3 0.35 -0.05 0.05 -0.04 1.67 1.99 1lbwA1 ARG 18 HD2 0.23 -0.04 -0.05 -0.04 3.22 3.31 1lbwA1 ARG 18 HD3 0.11 -0.01 -0.09 -0.04 3.22 3.19 1lbwA1 LYS 19 H 0.03 0.53 -0.24 -0.55 8.42 8.19 1lbwA1 LYS 19 HA 0.04 -0.01 0.36 -0.75 4.32 3.96 1lbwA1 LYS 19 HB2 0.01 0.25 0.25 -0.04 1.87 2.35 1lbwA1 LYS 19 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 1lbwA1 LYS 19 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.39 1lbwA1 LYS 19 HG3 0.02 -0.02 0.04 -0.04 1.46 1.45 1lbwA1 LYS 19 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1lbwA1 LYS 19 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1lbwA1 LYS 19 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1lbwA1 LYS 19 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1lbwA1 ALA 20 H 0.03 0.55 -0.08 -0.55 8.40 8.35 1lbwA1 ALA 20 HA 0.02 0.02 0.32 -0.75 4.34 3.94 1lbwA1 ALA 20 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 1lbwA1 ILE 21 H 0.05 0.50 -0.02 -0.55 8.25 8.24 1lbwA1 ILE 21 HA 0.02 -0.06 0.28 -0.75 4.18 3.67 1lbwA1 ILE 21 HB 0.12 0.13 0.09 -0.04 1.89 2.18 1lbwA1 ILE 21 HG12 0.06 0.15 0.08 -0.04 1.49 1.74 1lbwA1 ILE 21 HG13 0.08 -0.06 -0.03 -0.04 1.21 1.16 1lbwA1 ILE 21 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1lbwA1 ILE 21 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 1lbwA1 ALA 22 H 0.08 0.51 -0.21 -0.55 8.40 8.23 1lbwA1 ALA 22 HA 0.08 -0.03 0.32 -0.75 4.34 3.95 1lbwA1 ALA 22 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1lbwA1 SER 23 H 0.03 0.44 -0.50 -0.55 8.46 7.88 1lbwA1 SER 23 HA 0.02 0.02 0.54 -0.75 4.49 4.32 1lbwA1 SER 23 HB2 0.02 -0.12 0.11 -0.04 3.95 3.91 1lbwA1 SER 23 HB3 0.02 0.22 0.16 -0.04 3.93 4.30 1lbwA1 MET 24 H 0.02 0.66 -0.13 -0.55 8.47 8.47 1lbwA1 MET 24 HA 0.00 0.26 1.24 -0.75 4.52 5.28 1lbwA1 MET 24 HB2 -0.01 -0.07 -0.05 -0.04 2.15 1.98 1lbwA1 MET 24 HB3 -0.00 -0.03 -0.04 -0.04 2.03 1.92 1lbwA1 MET 24 HG2 0.01 0.22 0.13 -0.04 2.63 2.94 1lbwA1 MET 24 HG3 -0.01 -0.06 0.04 -0.04 2.56 2.49 1lbwA1 MET 24 HE3 -0.02 -0.04 -0.29 -0.04 2.10 1.71 1lbwA1 PRO 25 HA -0.00 0.15 0.51 -0.51 4.44 4.58 1lbwA1 PRO 25 HB2 -0.01 -0.17 0.01 -0.04 2.28 2.07 1lbwA1 PRO 25 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 1lbwA1 PRO 25 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1lbwA1 PRO 25 HG3 0.00 0.12 0.10 -0.04 2.03 2.22 1lbwA1 PRO 25 HD2 -0.00 0.00 0.24 -0.04 3.68 3.88 1lbwA1 PRO 25 HD3 0.00 0.43 0.36 -0.04 3.65 4.40 1lbwA1 LEU 26 H -0.01 0.21 0.19 -0.55 8.37 8.20 1lbwA1 LEU 26 HA -0.04 0.11 0.37 -0.75 4.35 4.04 1lbwA1 LEU 26 HB2 -0.02 -0.09 0.13 -0.04 1.64 1.61 1lbwA1 LEU 26 HB3 -0.05 0.24 0.06 -0.04 1.64 1.86 1lbwA1 LEU 26 HG -0.01 -0.03 0.09 -0.04 1.64 1.64 1lbwA1 LEU 26 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 1lbwA1 LEU 26 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.71 1lbwA1 ARG 27 H -0.02 0.08 -0.13 -0.55 8.46 7.85 1lbwA1 ARG 27 HA -0.02 0.09 0.33 -0.75 4.34 3.99 1lbwA1 ARG 27 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.86 1lbwA1 ARG 27 HB3 -0.01 0.04 -0.04 -0.04 1.80 1.75 1lbwA1 ARG 27 HG2 -0.01 0.03 0.04 -0.04 1.67 1.69 1lbwA1 ARG 27 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 1lbwA1 ARG 27 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 1lbwA1 ARG 27 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 1lbwA1 GLU 28 H -0.01 0.25 -0.51 -0.55 8.60 7.78 1lbwA1 GLU 28 HA -0.01 0.09 0.65 -0.75 4.29 4.27 1lbwA1 GLU 28 HB2 -0.01 0.23 0.12 -0.04 2.09 2.38 1lbwA1 GLU 28 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.86 1lbwA1 GLU 28 HG2 -0.01 -0.10 -0.05 -0.04 2.34 2.14 1lbwA1 GLU 28 HG3 -0.00 0.05 0.04 -0.04 2.34 2.38 1lbwA1 ARG 29 H -0.03 0.55 0.02 -0.55 8.46 8.45 1lbwA1 ARG 29 HA -0.03 -0.09 0.26 -0.75 4.34 3.73 1lbwA1 ARG 29 HB2 -0.07 0.12 0.12 -0.04 1.90 2.03 1lbwA1 ARG 29 HB3 -0.08 -0.14 -0.03 -0.04 1.80 1.51 1lbwA1 ARG 29 HG2 -0.04 -0.04 -0.10 -0.04 1.67 1.46 1lbwA1 ARG 29 HG3 -0.04 0.06 -0.34 -0.04 1.67 1.31 1lbwA1 ARG 29 HD2 -0.10 0.10 -0.02 -0.04 3.22 3.16 1lbwA1 ARG 29 HD3 -0.12 -0.18 -0.11 -0.04 3.22 2.77 1lbwA1 VAL 30 H -0.04 0.53 -0.34 -0.55 8.24 7.85 1lbwA1 VAL 30 HA -0.03 -0.06 0.28 -0.75 4.13 3.57 1lbwA1 VAL 30 HB -0.05 0.16 0.12 -0.04 2.12 2.31 1lbwA1 VAL 30 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 1lbwA1 VAL 30 HG23 -0.04 -0.03 0.07 -0.04 0.95 0.90 1lbwA1 LYS 31 H -0.01 0.64 -0.37 -0.55 8.42 8.12 1lbwA1 LYS 31 HA -0.00 0.09 0.64 -0.75 4.32 4.29 1lbwA1 LYS 31 HB2 -0.01 -0.00 0.15 -0.04 1.87 1.97 1lbwA1 LYS 31 HB3 -0.00 0.04 -0.04 -0.04 1.79 1.74 1lbwA1 LYS 31 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 1lbwA1 LYS 31 HG3 -0.01 0.22 0.14 -0.04 1.46 1.77 1lbwA1 LYS 31 HD2 -0.00 -0.04 0.06 -0.04 1.69 1.67 1lbwA1 LYS 31 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1lbwA1 LYS 31 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1lbwA1 LYS 31 HE3 -0.01 0.12 0.04 -0.04 2.99 3.10 1lbwA1 ASP 32 H 0.00 0.16 0.25 -0.55 8.40 8.26 1lbwA1 ASP 32 HA 0.01 0.04 0.50 -0.75 4.63 4.42 1lbwA1 ASP 32 HB2 0.01 -0.00 0.22 -0.04 2.71 2.89 1lbwA1 ASP 32 HB3 0.01 -0.00 0.01 -0.04 2.70 2.67 1lbwA1 VAL 33 H 0.00 0.64 0.45 -0.55 8.24 8.78 1lbwA1 VAL 33 HA -0.00 0.21 0.95 -0.75 4.13 4.54 1lbwA1 VAL 33 HB -0.00 -0.01 -0.02 -0.04 2.12 2.04 1lbwA1 VAL 33 HG13 -0.00 -0.02 -0.00 -0.04 0.97 0.90 1lbwA1 VAL 33 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 1lbwA1 GLY 34 H -0.00 -0.01 0.14 -0.55 8.43 8.02 1lbwA1 GLY 34 HA2 0.00 0.34 0.52 -0.51 4.01 4.36 1lbwA1 GLY 34 HA3 0.00 0.03 0.34 -0.51 4.01 3.86 1lbwA1 MET 35 H -0.00 0.27 0.19 -0.55 8.47 8.38 1lbwA1 MET 35 HA 0.00 0.25 1.08 -0.75 4.52 5.10 1lbwA1 MET 35 HB2 0.00 0.05 -0.11 -0.04 2.15 2.05 1lbwA1 MET 35 HB3 0.00 -0.03 0.11 -0.04 2.03 2.07 1lbwA1 MET 35 HG2 0.00 -0.02 -0.05 -0.04 2.63 2.53 1lbwA1 MET 35 HG3 0.00 0.04 -0.29 -0.04 2.56 2.27 1lbwA1 MET 35 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1lbwA1 GLY 36 H 0.00 0.53 0.10 -0.55 8.43 8.52 1lbwA1 GLY 36 HA2 -0.01 0.37 0.92 -0.51 4.01 4.78 1lbwA1 GLY 36 HA3 -0.01 -0.10 0.28 -0.51 4.01 3.67 1lbwA1 LYS 37 H -0.02 0.61 0.36 -0.55 8.42 8.81 1lbwA1 LYS 37 HA 0.00 0.06 0.05 -0.75 4.32 3.68 1lbwA1 LYS 37 HB2 -0.01 0.06 0.21 -0.04 1.87 2.09 1lbwA1 LYS 37 HB3 0.01 -0.06 0.14 -0.04 1.79 1.84 1lbwA1 LYS 37 HG2 -0.04 0.05 -0.37 -0.04 1.46 1.07 1lbwA1 LYS 37 HG3 -0.02 -0.11 -0.18 -0.04 1.46 1.11 1lbwA1 LYS 37 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1lbwA1 LYS 37 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 1lbwA1 LYS 37 HE2 -0.02 -0.06 -0.14 -0.04 2.99 2.73 1lbwA1 LYS 37 HE3 -0.01 0.00 -0.28 -0.04 2.99 2.66 1lbwA1 ASP 38 H 0.02 -0.06 -0.48 -0.55 8.40 7.33 1lbwA1 ASP 38 HA 0.03 0.27 1.00 -0.75 4.63 5.18 1lbwA1 ASP 38 HB2 0.04 -0.13 0.05 -0.04 2.71 2.63 1lbwA1 ASP 38 HB3 0.03 0.05 0.04 -0.04 2.70 2.78 1lbwA1 GLY 39 H 0.01 0.40 0.03 -0.55 8.43 8.32 1lbwA1 GLY 39 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 1lbwA1 GLY 39 HA3 0.01 0.17 0.75 -0.51 4.01 4.43 1lbwA1 THR 40 H 0.02 -0.09 -0.14 -0.55 8.28 7.52 1lbwA1 THR 40 HA 0.02 0.22 0.65 -0.75 4.39 4.52 1lbwA1 THR 40 HB 0.02 0.06 0.07 -0.04 4.32 4.44 1lbwA1 THR 40 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.14 1lbwA1 PRO 41 HA 0.01 0.53 0.56 -0.51 4.44 5.03 1lbwA1 PRO 41 HB2 0.02 -0.03 -0.10 -0.04 2.28 2.13 1lbwA1 PRO 41 HB3 0.02 0.09 0.16 -0.04 2.02 2.24 1lbwA1 PRO 41 HG2 0.03 -0.07 0.09 -0.04 2.03 2.04 1lbwA1 PRO 41 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1lbwA1 PRO 41 HD2 0.02 0.01 0.26 -0.04 3.68 3.93 1lbwA1 PRO 41 HD3 0.02 0.24 0.25 -0.04 3.65 4.11 1lbwA1 THR 42 H 0.00 0.12 -0.26 -0.55 8.28 7.59 1lbwA1 THR 42 HA -0.00 0.06 0.66 -0.75 4.39 4.35 1lbwA1 THR 42 HB -0.00 -0.11 0.06 -0.04 4.32 4.23 1lbwA1 THR 42 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.06 1lbwA1 LYS 43 H 0.00 0.09 0.10 -0.55 8.42 8.06 1lbwA1 LYS 43 HA 0.00 0.31 0.71 -0.75 4.32 4.59 1lbwA1 LYS 43 HB2 -0.01 -0.29 0.03 -0.04 1.87 1.56 1lbwA1 LYS 43 HB3 -0.01 0.44 0.18 -0.04 1.79 2.36 1lbwA1 LYS 43 HG2 0.02 -0.10 -0.03 -0.04 1.46 1.31 1lbwA1 LYS 43 HG3 0.00 0.05 -0.06 -0.04 1.46 1.41 1lbwA1 LYS 43 HD2 0.01 0.18 -0.41 -0.04 1.69 1.42 1lbwA1 LYS 43 HD3 0.02 -0.14 -0.37 -0.04 1.68 1.15 1lbwA1 LYS 43 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.88 1lbwA1 LYS 43 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.91 1lbwA1 ALA 44 H -0.01 0.73 0.27 -0.55 8.40 8.84 1lbwA1 ALA 44 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1lbwA1 ALA 44 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 1lbwA1 ALA 45 H -0.02 0.51 -0.04 -0.55 8.40 8.30 1lbwA1 ALA 45 HA -0.02 0.09 0.45 -0.75 4.34 4.11 1lbwA1 ALA 45 HB3 -0.06 -0.00 0.02 -0.04 1.41 1.34 1lbwA1 ASP 46 H -0.01 0.18 -0.29 -0.55 8.40 7.73 1lbwA1 ASP 46 HA -0.01 0.02 0.31 -0.75 4.63 4.20 1lbwA1 ASP 46 HB2 -0.01 0.19 0.14 -0.04 2.71 2.98 1lbwA1 ASP 46 HB3 -0.01 -0.08 0.03 -0.04 2.70 2.59 1lbwA1 ARG 47 H -0.01 0.45 -0.26 -0.55 8.46 8.09 1lbwA1 ARG 47 HA -0.02 0.00 0.32 -0.75 4.34 3.89 1lbwA1 ARG 47 HB2 -0.01 -0.01 -0.04 -0.04 1.90 1.80 1lbwA1 ARG 47 HB3 -0.01 0.11 0.06 -0.04 1.80 1.92 1lbwA1 ARG 47 HG2 -0.01 0.03 -0.23 -0.04 1.67 1.42 1lbwA1 ARG 47 HG3 -0.01 -0.09 0.02 -0.04 1.67 1.55 1lbwA1 ARG 47 HD2 -0.01 0.05 -0.06 -0.04 3.22 3.16 1lbwA1 ARG 47 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 1lbwA1 VAL 48 H -0.01 0.52 -0.06 -0.55 8.24 8.14 1lbwA1 VAL 48 HA -0.00 0.04 0.38 -0.75 4.13 3.79 1lbwA1 VAL 48 HB 0.00 0.04 0.05 -0.04 2.12 2.17 1lbwA1 VAL 48 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1lbwA1 VAL 48 HG23 -0.00 0.14 0.05 -0.04 0.95 1.09 1lbwA1 ALA 49 H 0.00 0.48 -0.19 -0.55 8.40 8.14 1lbwA1 ALA 49 HA 0.02 0.05 0.50 -0.75 4.34 4.16 1lbwA1 ALA 49 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 1lbwA1 GLU 50 H -0.01 0.42 -0.34 -0.55 8.60 8.12 1lbwA1 GLU 50 HA -0.02 -0.05 0.42 -0.75 4.29 3.89 1lbwA1 GLU 50 HB2 -0.03 0.02 0.16 -0.04 2.09 2.19 1lbwA1 GLU 50 HB3 -0.02 0.15 0.20 -0.04 1.99 2.28 1lbwA1 GLU 50 HG2 -0.04 0.06 -0.08 -0.04 2.34 2.24 1lbwA1 GLU 50 HG3 -0.04 -0.06 -0.04 -0.04 2.34 2.17 1lbwA1 ASP 51 H -0.01 0.71 0.02 -0.55 8.40 8.57 1lbwA1 ASP 51 HA -0.02 -0.03 0.33 -0.75 4.63 4.17 1lbwA1 ASP 51 HB2 -0.01 0.10 0.13 -0.04 2.71 2.89 1lbwA1 ASP 51 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.61 1lbwA1 ALA 52 H -0.00 0.47 -0.34 -0.55 8.40 7.98 1lbwA1 ALA 52 HA -0.01 0.04 0.37 -0.75 4.34 3.99 1lbwA1 ALA 52 HB3 0.00 0.01 0.00 -0.04 1.41 1.38 1lbwA1 ALA 53 H -0.01 0.51 -0.12 -0.55 8.40 8.24 1lbwA1 ALA 53 HA -0.01 -0.00 0.47 -0.75 4.34 4.05 1lbwA1 ALA 53 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.50 1lbwA1 LEU 54 H -0.02 0.86 0.07 -0.55 8.37 8.74 1lbwA1 LEU 54 HA -0.03 -0.08 0.21 -0.75 4.35 3.69 1lbwA1 LEU 54 HB2 -0.02 0.10 0.03 -0.04 1.64 1.71 1lbwA1 LEU 54 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1lbwA1 LEU 54 HG -0.04 0.01 0.04 -0.04 1.64 1.61 1lbwA1 LEU 54 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1lbwA1 LEU 54 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.76 1lbwA1 GLU 55 H -0.02 0.52 -0.47 -0.55 8.60 8.08 1lbwA1 GLU 55 HA -0.02 -0.03 0.27 -0.75 4.29 3.77 1lbwA1 GLU 55 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.05 1lbwA1 GLU 55 HB3 -0.01 0.19 0.14 -0.04 1.99 2.26 1lbwA1 GLU 55 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.19 1lbwA1 GLU 55 HG3 -0.01 0.02 -0.50 -0.04 2.34 1.80 1lbwA1 ILE 56 H -0.02 0.53 -0.19 -0.55 8.25 8.02 1lbwA1 ILE 56 HA -0.02 0.06 0.48 -0.75 4.18 3.95 1lbwA1 ILE 56 HB -0.02 0.17 0.20 -0.04 1.89 2.20 1lbwA1 ILE 56 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 1lbwA1 ILE 56 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.15 1lbwA1 ILE 56 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.65 1lbwA1 ILE 56 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.67 1lbwA1 LEU 57 H -0.02 0.41 -0.08 -0.55 8.37 8.13 1lbwA1 LEU 57 HA 0.00 0.02 0.25 -0.75 4.35 3.86 1lbwA1 LEU 57 HB2 -0.03 0.04 -0.00 -0.04 1.64 1.61 1lbwA1 LEU 57 HB3 -0.03 0.00 -0.12 -0.04 1.64 1.45 1lbwA1 LEU 57 HG -0.02 0.02 -0.10 -0.04 1.64 1.49 1lbwA1 LEU 57 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 1lbwA1 LEU 57 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.71 1lbwA1 ARG 58 H -0.02 0.62 0.00 -0.55 8.46 8.51 1lbwA1 ARG 58 HA -0.02 0.12 0.32 -0.75 4.34 4.00 1lbwA1 ARG 58 HB2 -0.03 0.09 0.11 -0.04 1.90 2.04 1lbwA1 ARG 58 HB3 -0.02 0.00 0.16 -0.04 1.80 1.89 1lbwA1 ARG 58 HG2 -0.04 0.07 0.06 -0.04 1.67 1.71 1lbwA1 ARG 58 HG3 -0.04 -0.07 -0.08 -0.04 1.67 1.44 1lbwA1 ARG 58 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1lbwA1 ARG 58 HD3 -0.04 -0.05 -0.13 -0.04 3.22 2.96 1lbwA1 LYS 59 H -0.01 0.23 -0.83 -0.55 8.42 7.25 1lbwA1 LYS 59 HA -0.01 0.06 0.68 -0.75 4.32 4.30 1lbwA1 LYS 59 HB2 -0.01 0.25 0.03 -0.04 1.87 2.09 1lbwA1 LYS 59 HB3 -0.01 -0.09 0.09 -0.04 1.79 1.74 1lbwA1 LYS 59 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 1lbwA1 LYS 59 HG3 -0.01 0.01 -0.06 -0.04 1.46 1.35 1lbwA1 LYS 59 HD2 -0.02 0.15 0.13 -0.04 1.69 1.91 1lbwA1 LYS 59 HD3 -0.02 -0.10 0.04 -0.04 1.68 1.57 1lbwA1 LYS 59 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 1lbwA1 LYS 59 HE3 -0.01 0.13 0.03 -0.04 2.99 3.10 1lbwA1 GLU 60 H -0.01 0.59 0.10 -0.55 8.60 8.73 1lbwA1 GLU 60 HA 0.00 0.11 0.82 -0.75 4.29 4.46 1lbwA1 GLU 60 HB2 0.02 0.10 0.06 -0.04 2.09 2.23 1lbwA1 GLU 60 HB3 0.04 -0.12 -0.00 -0.04 1.99 1.87 1lbwA1 GLU 60 HG2 0.00 0.11 0.00 -0.04 2.34 2.41 1lbwA1 GLU 60 HG3 0.04 -0.10 -0.01 -0.04 2.34 2.23 1lbwA1 ARG 61 H 0.01 0.15 0.08 -0.55 8.46 8.15 1lbwA1 ARG 61 HA -0.02 0.16 0.66 -0.75 4.34 4.38 1lbwA1 ARG 61 HB2 0.02 0.02 0.25 -0.04 1.90 2.14 1lbwA1 ARG 61 HB3 -0.00 -0.08 0.21 -0.04 1.80 1.88 1lbwA1 ARG 61 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 1lbwA1 ARG 61 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 1lbwA1 ARG 61 HD2 -0.00 0.03 0.02 -0.04 3.22 3.23 1lbwA1 ARG 61 HD3 0.00 0.01 0.06 -0.04 3.22 3.26 1lbwA1 VAL 62 H -0.04 0.60 0.06 -0.55 8.24 8.31 1lbwA1 VAL 62 HA -0.09 0.19 0.74 -0.75 4.13 4.22 1lbwA1 VAL 62 HB -0.06 0.08 -0.16 -0.04 2.12 1.93 1lbwA1 VAL 62 HG13 0.06 -0.05 -0.40 -0.04 0.97 0.55 1lbwA1 VAL 62 HG23 -0.03 0.02 -0.27 -0.04 0.95 0.63 1lbwA1 THR 63 H -0.33 0.48 0.02 -0.55 8.28 7.90 1lbwA1 THR 63 HA -0.16 0.19 0.69 -0.75 4.39 4.35 1lbwA1 THR 63 HB -0.95 -0.13 0.02 -0.04 4.32 3.21 1lbwA1 THR 63 HG23 -0.08 0.04 -0.24 -0.04 1.22 0.89 1lbwA1 VAL 64 H -0.07 0.82 0.27 -0.55 8.24 8.71 1lbwA1 VAL 64 HA -0.05 0.16 0.84 -0.75 4.13 4.33 1lbwA1 VAL 64 HB -0.05 -0.06 0.14 -0.04 2.12 2.11 1lbwA1 VAL 64 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.71 1lbwA1 VAL 64 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 1lbwA1 VAL 65 H -0.01 0.57 0.36 -0.55 8.24 8.60 1lbwA1 VAL 65 HA 0.02 0.23 1.03 -0.75 4.13 4.66 1lbwA1 VAL 65 HB 0.04 -0.17 0.20 -0.04 2.12 2.16 1lbwA1 VAL 65 HG13 0.13 0.14 0.01 -0.04 0.97 1.21 1lbwA1 VAL 65 HG23 0.27 0.00 -0.28 -0.04 0.95 0.90 1lbwA1 THR 66 H -0.10 0.66 0.14 -0.55 8.28 8.44 1lbwA1 THR 66 HA -0.49 0.28 0.89 -0.75 4.39 4.32 1lbwA1 THR 66 HB -0.21 -0.27 0.13 -0.04 4.32 3.92 1lbwA1 THR 66 HG23 -0.13 0.10 -0.07 -0.04 1.22 1.08 1lbwA1 GLU 67 H -0.75 0.17 0.22 -0.55 8.60 7.70 1lbwA1 GLU 67 HA -0.19 0.22 0.54 -0.75 4.29 4.10 1lbwA1 GLU 67 HB2 -0.35 -0.00 0.13 -0.04 2.09 1.83 1lbwA1 GLU 67 HB3 -0.13 -0.01 0.06 -0.04 1.99 1.87 1lbwA1 GLU 67 HG2 0.02 -0.13 -0.05 -0.04 2.34 2.14 1lbwA1 GLU 67 HG3 0.19 0.10 0.01 -0.04 2.34 2.60 1lbwA1 GLU 68 H -0.18 0.05 0.06 -0.55 8.60 7.99 1lbwA1 GLU 68 HA -0.05 0.03 0.40 -0.75 4.29 3.92 1lbwA1 GLU 68 HB2 -0.08 -0.04 0.14 -0.04 2.09 2.07 1lbwA1 GLU 68 HB3 -0.08 -0.03 0.11 -0.04 1.99 1.95 1lbwA1 GLU 68 HG2 -0.04 0.10 -0.16 -0.04 2.34 2.20 1lbwA1 GLU 68 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.19 1lbwA1 SER 69 H -0.09 0.02 -0.13 -0.55 8.46 7.71 1lbwA1 SER 69 HA -0.03 0.24 0.72 -0.75 4.49 4.66 1lbwA1 SER 69 HB2 -0.05 -0.03 -0.02 -0.04 3.95 3.80 1lbwA1 SER 69 HB3 -0.04 0.07 0.05 -0.04 3.93 3.98 1lbwA1 GLY 70 H -0.08 0.05 -0.43 -0.55 8.43 7.42 1lbwA1 GLY 70 HA2 -0.02 0.09 0.38 -0.51 4.01 3.94 1lbwA1 GLY 70 HA3 -0.01 0.06 0.37 -0.51 4.01 3.91 1lbwA1 VAL 71 H 0.01 0.09 0.20 -0.55 8.24 7.99 1lbwA1 VAL 71 HA 0.02 0.30 0.96 -0.75 4.13 4.66 1lbwA1 VAL 71 HB 0.04 -0.05 0.19 -0.04 2.12 2.26 1lbwA1 VAL 71 HG13 0.05 0.01 -0.23 -0.04 0.97 0.76 1lbwA1 VAL 71 HG23 0.08 -0.03 0.01 -0.04 0.95 0.98 1lbwA1 LEU 72 H -0.02 0.60 0.35 -0.55 8.37 8.75 1lbwA1 LEU 72 HA -0.02 0.19 1.09 -0.75 4.35 4.86 1lbwA1 LEU 72 HB2 -0.04 -0.12 0.13 -0.04 1.64 1.57 1lbwA1 LEU 72 HB3 -0.03 0.00 0.04 -0.04 1.64 1.62 1lbwA1 LEU 72 HG -0.03 0.08 -0.30 -0.04 1.64 1.35 1lbwA1 LEU 72 HD13 -0.04 -0.04 -0.06 -0.04 0.93 0.76 1lbwA1 LEU 72 HD23 -0.02 0.04 -0.11 -0.04 0.89 0.75 1lbwA1 GLY 73 H -0.02 0.13 0.18 -0.55 8.43 8.18 1lbwA1 GLY 73 HA2 -0.03 0.02 0.39 -0.51 4.01 3.89 1lbwA1 GLY 73 HA3 -0.05 0.18 0.58 -0.51 4.01 4.20 1lbwA1 GLU 74 H -0.06 0.09 0.20 -0.55 8.60 8.29 1lbwA1 GLU 74 HA -0.07 0.21 0.83 -0.75 4.29 4.51 1lbwA1 GLU 74 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 1lbwA1 GLU 74 HB3 -0.02 -0.04 -0.19 -0.04 1.99 1.70 1lbwA1 GLU 74 HG2 -0.03 0.03 -0.42 -0.04 2.34 1.87 1lbwA1 GLU 74 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.21 1lbwA1 GLY 75 H -0.10 0.18 -0.23 -0.55 8.43 7.74 1lbwA1 GLY 75 HA2 -0.05 0.09 0.36 -0.51 4.01 3.90 1lbwA1 GLY 75 HA3 -0.07 -0.07 -0.35 -0.51 4.01 3.02 1lbwA1 ASP 76 H -0.01 0.15 0.10 -0.55 8.40 8.10 1lbwA1 ASP 76 HA -0.08 0.24 0.78 -0.75 4.63 4.83 1lbwA1 ASP 76 HB2 0.04 -0.03 0.07 -0.04 2.71 2.74 1lbwA1 ASP 76 HB3 0.10 0.04 0.09 -0.04 2.70 2.89 1lbwA1 VAL 77 H 0.03 0.30 0.12 -0.55 8.24 8.14 1lbwA1 VAL 77 HA 0.25 0.26 0.91 -0.75 4.13 4.81 1lbwA1 VAL 77 HB 0.14 0.01 0.10 -0.04 2.12 2.32 1lbwA1 VAL 77 HG13 0.35 -0.01 -0.20 -0.04 0.97 1.06 1lbwA1 VAL 77 HG23 0.26 0.00 0.03 -0.04 0.95 1.20 1lbwA1 PHE 78 H 0.28 0.48 0.07 -0.55 8.34 8.62 1lbwA1 PHE 78 HA 0.04 0.22 0.82 -0.75 4.62 4.95 1lbwA1 PHE 78 HB2 -0.26 0.18 -0.05 -0.04 3.15 2.98 1lbwA1 PHE 78 HB3 0.01 -0.06 -0.10 -0.04 3.06 2.87 1lbwA1 PHE 78 HD2 0.05 0.08 -0.33 -0.04 7.28 7.05 1lbwA1 PHE 78 HE2 0.03 0.02 -0.11 -0.04 7.38 7.28 1lbwA1 PHE 78 HZ 0.02 0.02 -0.08 -0.04 7.32 7.24 1lbwA1 VAL 79 H 0.06 0.54 0.19 -0.55 8.24 8.48 1lbwA1 VAL 79 HA -0.14 0.31 0.97 -0.75 4.13 4.51 1lbwA1 VAL 79 HB -0.19 -0.02 0.07 -0.04 2.12 1.95 1lbwA1 VAL 79 HG13 -0.62 -0.03 -0.34 -0.04 0.97 -0.06 1lbwA1 VAL 79 HG23 -0.41 0.02 -0.28 -0.04 0.95 0.24 1lbwA1 ALA 80 H 0.03 0.65 0.26 -0.55 8.40 8.80 1lbwA1 ALA 80 HA -0.14 0.17 0.82 -0.75 4.34 4.43 1lbwA1 ALA 80 HB3 -0.73 -0.04 0.10 -0.04 1.41 0.70 1lbwA1 LEU 81 H -0.09 0.71 0.43 -0.55 8.37 8.87 1lbwA1 LEU 81 HA -0.06 0.36 1.21 -0.75 4.35 5.11 1lbwA1 LEU 81 HB2 -0.10 0.00 -0.06 -0.04 1.64 1.44 1lbwA1 LEU 81 HB3 -0.10 0.03 0.10 -0.04 1.64 1.63 1lbwA1 LEU 81 HG -0.08 -0.12 -0.53 -0.04 1.64 0.88 1lbwA1 LEU 81 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.73 1lbwA1 LEU 81 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 1lbwA1 ASP 82 H 0.01 0.66 0.29 -0.55 8.40 8.81 1lbwA1 ASP 82 HA -0.09 0.09 0.76 -0.75 4.63 4.64 1lbwA1 ASP 82 HB2 0.14 -0.02 -0.02 -0.04 2.71 2.76 1lbwA1 ASP 82 HB3 0.07 0.09 0.14 -0.04 2.70 2.96 1lbwA1 PRO 83 HA 0.03 0.10 0.33 -0.51 4.44 4.39 1lbwA1 PRO 83 HB2 0.01 0.01 -0.28 -0.04 2.28 1.98 1lbwA1 PRO 83 HB3 -0.01 0.13 -0.10 -0.04 2.02 2.00 1lbwA1 PRO 83 HG2 -0.03 0.09 0.03 -0.04 2.03 2.08 1lbwA1 PRO 83 HG3 -0.04 0.04 0.03 -0.04 2.03 2.01 1lbwA1 PRO 83 HD2 -0.06 0.02 0.17 -0.04 3.68 3.77 1lbwA1 PRO 83 HD3 -0.09 0.23 0.04 -0.04 3.65 3.79 1lbwA1 LEU 84 H 0.02 0.03 -0.40 -0.55 8.37 7.47 1lbwA1 LEU 84 HA 0.09 0.26 0.45 -0.75 4.35 4.40 1lbwA1 LEU 84 HB2 0.05 0.19 -0.18 -0.04 1.64 1.66 1lbwA1 LEU 84 HB3 0.02 -0.11 -0.03 -0.04 1.64 1.48 1lbwA1 LEU 84 HG 0.02 -0.16 -0.36 -0.04 1.64 1.10 1lbwA1 LEU 84 HD13 0.08 0.04 -0.19 -0.04 0.93 0.82 1lbwA1 LEU 84 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 1lbwA1 ASP 85 H 0.07 0.64 0.18 -0.55 8.40 8.75 1lbwA1 ASP 85 HA 0.05 0.02 0.79 -0.75 4.63 4.74 1lbwA1 ASP 85 HB2 0.04 0.10 0.17 -0.04 2.71 2.97 1lbwA1 ASP 85 HB3 0.03 -0.01 0.18 -0.04 2.70 2.85 1lbwA1 GLY 86 H 0.07 0.04 0.30 -0.55 8.43 8.30 1lbwA1 GLY 86 HA2 0.13 0.38 0.59 -0.51 4.01 4.60 1lbwA1 GLY 86 HA3 0.16 0.28 1.03 -0.51 4.01 4.96 1lbwA1 THR 87 H 0.07 0.03 0.17 -0.55 8.28 8.01 1lbwA1 THR 87 HA -0.04 0.11 0.30 -0.75 4.39 4.01 1lbwA1 THR 87 HB 0.07 -0.03 0.15 -0.04 4.32 4.46 1lbwA1 THR 87 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1lbwA1 PHE 88 H 0.21 0.03 -0.10 -0.55 8.34 7.93 1lbwA1 PHE 88 HA 0.01 0.11 0.34 -0.75 4.62 4.32 1lbwA1 PHE 88 HB2 0.03 -0.02 0.11 -0.04 3.15 3.23 1lbwA1 PHE 88 HB3 0.05 -0.02 0.07 -0.04 3.06 3.12 1lbwA1 PHE 88 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 1lbwA1 PHE 88 HE2 0.03 0.03 -0.02 -0.04 7.38 7.37 1lbwA1 PHE 88 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 1lbwA1 ASN 89 H 0.18 0.04 -0.26 -0.55 8.53 7.94 1lbwA1 ASN 89 HA 0.03 0.04 0.51 -0.75 4.76 4.59 1lbwA1 ASN 89 HB2 0.21 0.13 0.16 -0.04 2.88 3.33 1lbwA1 ASN 89 HB3 0.23 0.28 0.04 -0.04 2.79 3.30 1lbwA1 ASN 89 HD21 0.24 0.45 0.28 -0.04 7.03 7.96 1lbwA1 ASN 89 HD22 0.22 0.42 0.17 -0.04 7.74 8.51 1lbwA1 ALA 90 H -0.13 0.47 -0.12 -0.55 8.40 8.07 1lbwA1 ALA 90 HA -0.72 0.07 0.18 -0.75 4.34 3.12 1lbwA1 ALA 90 HB3 -0.64 -0.01 -0.02 -0.04 1.41 0.70 1lbwA1 THR 91 H -0.18 0.45 -0.35 -0.55 8.28 7.64 1lbwA1 THR 91 HA -0.13 0.04 0.37 -0.75 4.39 3.92 1lbwA1 THR 91 HB -0.11 -0.02 0.10 -0.04 4.32 4.25 1lbwA1 THR 91 HG23 -0.08 0.02 -0.15 -0.04 1.22 0.97 1lbwA1 ARG 92 H -0.17 0.38 -0.50 -0.55 8.46 7.62 1lbwA1 ARG 92 HA -0.11 0.19 0.98 -0.75 4.34 4.66 1lbwA1 ARG 92 HB2 -0.19 0.04 0.10 -0.04 1.90 1.81 1lbwA1 ARG 92 HB3 -0.10 -0.03 0.19 -0.04 1.80 1.82 1lbwA1 ARG 92 HG2 -0.18 -0.03 0.02 -0.04 1.67 1.43 1lbwA1 ARG 92 HG3 -0.26 0.04 -0.24 -0.04 1.67 1.17 1lbwA1 ARG 92 HD2 -0.95 0.39 0.05 -0.04 3.22 2.67 1lbwA1 ARG 92 HD3 -0.60 -0.07 -0.01 -0.04 3.22 2.50 1lbwA1 GLY 93 H -0.06 0.35 -0.19 -0.55 8.43 7.98 1lbwA1 GLY 93 HA2 0.06 0.05 0.26 -0.51 4.01 3.87 1lbwA1 GLY 93 HA3 0.02 0.03 0.43 -0.51 4.01 3.99 1lbwA1 ILE 94 H 0.04 0.30 -0.25 -0.55 8.25 7.80 1lbwA1 ILE 94 HA 0.10 0.21 0.82 -0.75 4.18 4.55 1lbwA1 ILE 94 HB 0.11 -0.06 0.17 -0.04 1.89 2.07 1lbwA1 ILE 94 HG12 0.08 0.01 -0.00 -0.04 1.49 1.53 1lbwA1 ILE 94 HG13 0.04 0.11 -0.11 -0.04 1.21 1.21 1lbwA1 ILE 94 HG23 0.15 -0.05 -0.15 -0.04 0.93 0.83 1lbwA1 ILE 94 HD13 0.08 -0.01 0.00 -0.04 0.88 0.91 1lbwA1 PRO 95 HA 0.05 0.10 -0.09 -0.51 4.44 4.00 1lbwA1 PRO 95 HB2 -0.05 -0.06 0.13 -0.04 2.28 2.27 1lbwA1 PRO 95 HB3 0.01 0.12 0.03 -0.04 2.02 2.14 1lbwA1 PRO 95 HG2 0.03 -0.01 0.00 -0.04 2.03 2.01 1lbwA1 PRO 95 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 1lbwA1 PRO 95 HD2 0.09 0.06 0.04 -0.04 3.68 3.83 1lbwA1 PRO 95 HD3 0.08 0.28 0.30 -0.04 3.65 4.27 1lbwA1 VAL 96 H 0.19 0.35 -0.31 -0.55 8.24 7.91 1lbwA1 VAL 96 HA -0.03 0.15 1.04 -0.75 4.13 4.54 1lbwA1 VAL 96 HB 0.19 0.09 0.14 -0.04 2.12 2.50 1lbwA1 VAL 96 HG13 0.09 -0.05 -0.13 -0.04 0.97 0.84 1lbwA1 VAL 96 HG23 0.12 0.01 -0.17 -0.04 0.95 0.87 1lbwA1 TYR 97 H -0.30 0.28 0.00 -0.55 8.29 7.72 1lbwA1 TYR 97 HA 0.03 0.18 0.79 -0.75 4.56 4.80 1lbwA1 TYR 97 HB2 0.04 -0.01 -0.12 -0.04 3.06 2.93 1lbwA1 TYR 97 HB3 0.05 0.14 0.04 -0.04 2.98 3.16 1lbwA1 TYR 97 HD2 0.04 0.04 -0.33 -0.04 7.15 6.87 1lbwA1 TYR 97 HE2 0.03 0.09 -0.36 -0.04 6.85 6.57 1lbwA1 SER 98 H 0.12 0.53 0.31 -0.55 8.46 8.88 1lbwA1 SER 98 HA 0.08 0.09 1.09 -0.75 4.49 5.00 1lbwA1 SER 98 HB2 -0.01 -0.18 -0.13 -0.04 3.95 3.59 1lbwA1 SER 98 HB3 0.03 0.14 -0.13 -0.04 3.93 3.93 1lbwA1 VAL 99 H 0.21 0.37 0.32 -0.55 8.24 8.60 1lbwA1 VAL 99 HA 0.11 0.18 0.86 -0.75 4.13 4.52 1lbwA1 VAL 99 HB 0.14 0.16 0.15 -0.04 2.12 2.52 1lbwA1 VAL 99 HG13 0.27 -0.01 0.10 -0.04 0.97 1.29 1lbwA1 VAL 99 HG23 0.11 -0.02 -0.12 -0.04 0.95 0.87 1lbwA1 SER 100 H 0.07 0.66 0.32 -0.55 8.46 8.96 1lbwA1 SER 100 HA 0.11 0.32 1.12 -0.75 4.49 5.28 1lbwA1 SER 100 HB2 0.02 -0.12 -0.00 -0.04 3.95 3.80 1lbwA1 SER 100 HB3 0.03 -0.00 0.23 -0.04 3.93 4.15 1lbwA1 LEU 101 H 0.20 0.65 0.37 -0.55 8.37 9.04 1lbwA1 LEU 101 HA -0.02 0.42 1.10 -0.75 4.35 5.10 1lbwA1 LEU 101 HB2 0.33 -0.03 0.06 -0.04 1.64 1.96 1lbwA1 LEU 101 HB3 -0.07 0.01 -0.09 -0.04 1.64 1.45 1lbwA1 LEU 101 HG 0.04 0.08 -0.36 -0.04 1.64 1.35 1lbwA1 LEU 101 HD13 0.18 -0.01 -0.20 -0.04 0.93 0.87 1lbwA1 LEU 101 HD23 -0.00 0.00 -0.14 -0.04 0.89 0.71 1lbwA1 CYS 102 H -0.11 0.52 0.25 -0.55 8.50 8.61 1lbwA1 CYS 102 HA 0.12 0.31 1.15 -0.75 4.58 5.40 1lbwA1 CYS 102 HB2 0.01 -0.17 -0.16 -0.04 2.97 2.61 1lbwA1 CYS 102 HB3 -0.05 -0.06 0.12 -0.04 2.97 2.94 1lbwA1 PHE 103 H 0.23 0.46 0.25 -0.55 8.34 8.73 1lbwA1 PHE 103 HA -0.07 0.28 0.86 -0.75 4.62 4.94 1lbwA1 PHE 103 HB2 -1.03 -0.10 0.12 -0.04 3.15 2.11 1lbwA1 PHE 103 HB3 -0.73 0.10 -0.07 -0.04 3.06 2.32 1lbwA1 PHE 103 HD2 0.01 0.06 -0.16 -0.04 7.28 7.15 1lbwA1 PHE 103 HE2 -0.00 0.02 -0.18 -0.04 7.38 7.18 1lbwA1 PHE 103 HZ -0.11 0.01 -0.17 -0.04 7.32 7.01 1lbwA1 SER 104 H 0.02 0.84 0.41 -0.55 8.46 9.19 1lbwA1 SER 104 HA -0.01 0.15 0.94 -0.75 4.49 4.81 1lbwA1 SER 104 HB2 -0.25 -0.07 -0.20 -0.04 3.95 3.39 1lbwA1 SER 104 HB3 -0.55 0.12 0.05 -0.04 3.93 3.51 1lbwA1 TYR 105 H 0.16 0.38 0.22 -0.55 8.29 8.50 1lbwA1 TYR 105 HA 0.16 0.20 0.91 -0.75 4.56 5.07 1lbwA1 TYR 105 HB2 0.05 0.05 0.18 -0.04 3.06 3.30 1lbwA1 TYR 105 HB3 0.01 -0.02 0.19 -0.04 2.98 3.12 1lbwA1 TYR 105 HD2 -0.03 0.05 0.06 -0.04 7.15 7.18 1lbwA1 TYR 105 HE2 -0.40 0.05 0.04 -0.04 6.85 6.51 1lbwA1 SER 106 H -0.00 0.12 0.08 -0.55 8.46 8.12 1lbwA1 SER 106 HA 0.03 0.28 0.48 -0.75 4.49 4.53 1lbwA1 SER 106 HB2 -0.14 -0.03 0.21 -0.04 3.95 3.94 1lbwA1 SER 106 HB3 -0.02 0.13 0.05 -0.04 3.93 4.04 1lbwA1 ASP 107 H -0.63 0.21 0.11 -0.55 8.40 7.54 1lbwA1 ASP 107 HA -1.22 0.14 0.50 -0.75 4.63 3.30 1lbwA1 ASP 107 HB2 -0.56 -0.13 0.17 -0.04 2.71 2.15 1lbwA1 ASP 107 HB3 -1.68 0.11 0.07 -0.04 2.70 1.17 1lbwA1 LYS 108 H -0.33 0.00 -0.49 -0.55 8.42 7.05 1lbwA1 LYS 108 HA -0.10 0.32 0.88 -0.75 4.32 4.67 1lbwA1 LYS 108 HB2 -0.11 -0.08 0.04 -0.04 1.87 1.69 1lbwA1 LYS 108 HB3 -0.05 0.04 0.03 -0.04 1.79 1.77 1lbwA1 LYS 108 HG2 -0.05 0.16 -0.09 -0.04 1.46 1.45 1lbwA1 LYS 108 HG3 -0.08 -0.07 -0.09 -0.04 1.46 1.17 1lbwA1 LYS 108 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 1lbwA1 LYS 108 HD3 -0.01 -0.01 0.08 -0.04 1.68 1.69 1lbwA1 LYS 108 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1lbwA1 LYS 108 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1lbwA1 LEU 109 H 0.06 0.60 0.14 -0.55 8.37 8.63 1lbwA1 LEU 109 HA 0.15 0.03 0.24 -0.75 4.35 4.00 1lbwA1 LEU 109 HB2 0.25 -0.02 -0.00 -0.04 1.64 1.83 1lbwA1 LEU 109 HB3 0.11 0.16 0.11 -0.04 1.64 1.98 1lbwA1 LEU 109 HG 0.14 -0.00 -0.22 -0.04 1.64 1.51 1lbwA1 LEU 109 HD13 0.20 -0.02 -0.01 -0.04 0.93 1.06 1lbwA1 LEU 109 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 1lbwA1 LYS 110 H 0.02 0.44 -0.14 -0.55 8.42 8.19 1lbwA1 LYS 110 HA 0.09 0.07 0.37 -0.75 4.32 4.09 1lbwA1 LYS 110 HB2 0.05 0.03 0.06 -0.04 1.87 1.98 1lbwA1 LYS 110 HB3 0.04 -0.20 0.13 -0.04 1.79 1.72 1lbwA1 LYS 110 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.45 1lbwA1 LYS 110 HG3 0.01 0.02 -0.21 -0.04 1.46 1.24 1lbwA1 LYS 110 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1lbwA1 LYS 110 HD3 0.01 -0.02 -0.20 -0.04 1.68 1.43 1lbwA1 LYS 110 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1lbwA1 LYS 110 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 1lbwA1 ASP 111 H -0.03 0.34 -0.47 -0.55 8.40 7.70 1lbwA1 ASP 111 HA 0.11 0.23 0.73 -0.75 4.63 4.94 1lbwA1 ASP 111 HB2 -0.02 -0.04 0.10 -0.04 2.71 2.71 1lbwA1 ASP 111 HB3 0.16 -0.07 0.20 -0.04 2.70 2.94 1lbwA1 ALA 112 H 0.02 0.47 -0.45 -0.55 8.40 7.89 1lbwA1 ALA 112 HA -0.16 -0.01 0.47 -0.75 4.34 3.89 1lbwA1 ALA 112 HB3 -0.28 -0.01 0.03 -0.04 1.41 1.11 1lbwA1 PHE 113 H -0.52 0.82 0.55 -0.55 8.34 8.64 1lbwA1 PHE 113 HA -0.00 0.26 1.04 -0.75 4.62 5.16 1lbwA1 PHE 113 HB2 0.07 -0.14 0.18 -0.04 3.15 3.22 1lbwA1 PHE 113 HB3 -0.05 0.10 -0.04 -0.04 3.06 3.03 1lbwA1 PHE 113 HD2 -0.37 -0.07 -0.16 -0.04 7.28 6.64 1lbwA1 PHE 113 HE2 -0.38 0.06 -0.41 -0.04 7.38 6.61 1lbwA1 PHE 113 HZ -0.13 -0.00 -0.21 -0.04 7.32 6.94 1lbwA1 PHE 114 H -0.63 0.37 0.31 -0.55 8.34 7.84 1lbwA1 PHE 114 HA 0.15 0.26 0.80 -0.75 4.62 5.08 1lbwA1 PHE 114 HB2 -0.24 0.01 -0.20 -0.04 3.15 2.68 1lbwA1 PHE 114 HB3 -0.53 -0.12 0.04 -0.04 3.06 2.42 1lbwA1 PHE 114 HD2 0.08 -0.08 -0.08 -0.04 7.28 7.15 1lbwA1 PHE 114 HE2 0.03 -0.04 -0.12 -0.04 7.38 7.21 1lbwA1 PHE 114 HZ -0.07 -0.04 -0.06 -0.04 7.32 7.11 1lbwA1 GLY 115 H -0.22 0.49 0.32 -0.55 8.43 8.48 1lbwA1 GLY 115 HA2 0.12 0.25 1.15 -0.51 4.01 5.02 1lbwA1 GLY 115 HA3 0.21 -0.01 0.39 -0.51 4.01 4.09 1lbwA1 TYR 116 H 0.22 0.42 0.30 -0.55 8.29 8.67 1lbwA1 TYR 116 HA 0.11 0.26 1.11 -0.75 4.56 5.29 1lbwA1 TYR 116 HB2 0.46 0.01 -0.22 -0.04 3.06 3.27 1lbwA1 TYR 116 HB3 0.29 -0.08 0.14 -0.04 2.98 3.30 1lbwA1 TYR 116 HD2 0.23 -0.03 -0.12 -0.04 7.15 7.19 1lbwA1 TYR 116 HE2 0.06 -0.01 -0.13 -0.04 6.85 6.73 1lbwA1 VAL 117 H -0.14 0.87 0.30 -0.55 8.24 8.73 1lbwA1 VAL 117 HA 0.05 0.28 1.05 -0.75 4.13 4.76 1lbwA1 VAL 117 HB -0.11 0.01 0.03 -0.04 2.12 2.01 1lbwA1 VAL 117 HG13 -0.11 -0.01 -0.38 -0.04 0.97 0.43 1lbwA1 VAL 117 HG23 -0.07 -0.00 -0.28 -0.04 0.95 0.55 1lbwA1 TYR 118 H 0.17 0.56 0.26 -0.55 8.29 8.73 1lbwA1 TYR 118 HA -0.03 0.26 1.09 -0.75 4.56 5.13 1lbwA1 TYR 118 HB2 0.03 0.00 -0.04 -0.04 3.06 3.01 1lbwA1 TYR 118 HB3 0.14 -0.06 0.16 -0.04 2.98 3.17 1lbwA1 TYR 118 HD2 0.06 -0.11 -0.18 -0.04 7.15 6.88 1lbwA1 TYR 118 HE2 0.04 0.06 -0.10 -0.04 6.85 6.81 1lbwA1 ASN 119 H -0.29 0.94 0.26 -0.55 8.53 8.89 1lbwA1 ASN 119 HA -0.15 0.09 0.71 -0.75 4.76 4.65 1lbwA1 ASN 119 HB2 -0.05 0.09 0.16 -0.04 2.88 3.04 1lbwA1 ASN 119 HB3 -0.26 -0.26 0.29 -0.04 2.79 2.52 1lbwA1 ASN 119 HD21 -0.05 0.15 0.14 -0.04 7.03 7.23 1lbwA1 ASN 119 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 1lbwA1 LEU 120 H -0.08 0.43 0.53 -0.55 8.37 8.70 1lbwA1 LEU 120 HA 0.13 0.10 0.31 -0.75 4.35 4.13 1lbwA1 LEU 120 HB2 0.22 0.01 -0.06 -0.04 1.64 1.76 1lbwA1 LEU 120 HB3 0.24 0.06 0.04 -0.04 1.64 1.94 1lbwA1 LEU 120 HG 0.19 -0.07 0.17 -0.04 1.64 1.89 1lbwA1 LEU 120 HD13 0.23 0.02 -0.20 -0.04 0.93 0.94 1lbwA1 LEU 120 HD23 0.40 -0.00 -0.05 -0.04 0.89 1.20 1lbwA1 ALA 121 H -0.40 -0.06 -0.39 -0.55 8.40 7.00 1lbwA1 ALA 121 HA -0.19 0.21 0.59 -0.75 4.34 4.19 1lbwA1 ALA 121 HB3 -0.51 0.00 0.04 -0.04 1.41 0.90 1lbwA1 THR 122 H -0.21 -0.09 0.04 -0.55 8.28 7.47 1lbwA1 THR 122 HA -0.08 0.25 0.71 -0.75 4.39 4.52 1lbwA1 THR 122 HB -0.07 0.05 0.10 -0.04 4.32 4.36 1lbwA1 THR 122 HG23 -0.07 0.03 0.02 -0.04 1.22 1.15 1lbwA1 GLY 123 H -0.35 0.63 0.03 -0.55 8.43 8.20 1lbwA1 GLY 123 HA2 -0.40 0.04 0.25 -0.51 4.01 3.39 1lbwA1 GLY 123 HA3 -0.07 0.16 0.59 -0.51 4.01 4.17 1lbwA1 ASP 124 H -0.22 -0.05 -0.30 -0.55 8.40 7.28 1lbwA1 ASP 124 HA -0.18 0.12 0.53 -0.75 4.63 4.34 1lbwA1 ASP 124 HB2 -0.07 -0.14 0.10 -0.04 2.71 2.55 1lbwA1 ASP 124 HB3 -0.38 0.05 -0.06 -0.04 2.70 2.27 1lbwA1 GLU 125 H -0.16 0.16 0.28 -0.55 8.60 8.33 1lbwA1 GLU 125 HA 0.00 0.16 1.03 -0.75 4.29 4.73 1lbwA1 GLU 125 HB2 0.27 0.10 -0.01 -0.04 2.09 2.42 1lbwA1 GLU 125 HB3 0.07 -0.08 0.19 -0.04 1.99 2.13 1lbwA1 GLU 125 HG2 0.10 -0.04 -0.41 -0.04 2.34 1.95 1lbwA1 GLU 125 HG3 -0.08 0.03 -0.10 -0.04 2.34 2.14 1lbwA1 TYR 126 H 0.12 0.86 0.40 -0.55 8.29 9.11 1lbwA1 TYR 126 HA -0.02 0.30 1.04 -0.75 4.56 5.14 1lbwA1 TYR 126 HB2 -0.10 -0.14 0.08 -0.04 3.06 2.87 1lbwA1 TYR 126 HB3 -0.08 0.15 0.16 -0.04 2.98 3.17 1lbwA1 TYR 126 HD2 -0.08 0.18 -0.05 -0.04 7.15 7.16 1lbwA1 TYR 126 HE2 -0.02 -0.00 -0.15 -0.04 6.85 6.64 1lbwA1 TYR 127 H 0.01 0.47 0.31 -0.55 8.29 8.52 1lbwA1 TYR 127 HA -0.08 0.21 0.72 -0.75 4.56 4.65 1lbwA1 TYR 127 HB2 -0.17 0.13 0.26 -0.04 3.06 3.23 1lbwA1 TYR 127 HB3 0.07 -0.03 -0.12 -0.04 2.98 2.86 1lbwA1 TYR 127 HD2 0.02 0.02 -0.23 -0.04 7.15 6.92 1lbwA1 TYR 127 HE2 -0.07 -0.03 -0.15 -0.04 6.85 6.57 1lbwA1 ALA 128 H -0.09 0.48 0.45 -0.55 8.40 8.69 1lbwA1 ALA 128 HA -0.03 0.30 0.91 -0.75 4.34 4.76 1lbwA1 ALA 128 HB3 -0.15 -0.00 -0.00 -0.04 1.41 1.21 1lbwA1 ASP 129 H 0.12 0.77 0.42 -0.55 8.40 9.17 1lbwA1 ASP 129 HA 0.48 0.23 0.50 -0.75 4.63 5.09 1lbwA1 ASP 129 HB2 0.40 -0.05 0.28 -0.04 2.71 3.30 1lbwA1 ASP 129 HB3 0.52 0.13 0.08 -0.04 2.70 3.39 1lbwA1 SER 130 H 0.30 0.20 0.22 -0.55 8.46 8.63 1lbwA1 SER 130 HA 0.13 0.13 0.30 -0.75 4.49 4.29 1lbwA1 SER 130 HB2 0.14 0.06 0.18 -0.04 3.95 4.29 1lbwA1 SER 130 HB3 0.23 0.03 0.21 -0.04 3.93 4.36 1lbwA1 SER 131 H 0.19 -0.07 -0.51 -0.55 8.46 7.52 1lbwA1 SER 131 HA 0.09 0.14 0.84 -0.75 4.49 4.81 1lbwA1 SER 131 HB2 0.15 -0.01 0.06 -0.04 3.95 4.11 1lbwA1 SER 131 HB3 0.22 -0.12 0.01 -0.04 3.93 3.99 1lbwA1 GLY 132 H 0.08 0.71 0.31 -0.55 8.43 8.98 1lbwA1 GLY 132 HA2 -0.14 0.14 0.38 -0.51 4.01 3.88 1lbwA1 GLY 132 HA3 -0.22 0.18 0.77 -0.51 4.01 4.22 1lbwA1 ALA 133 H -0.37 0.34 0.21 -0.55 8.40 8.03 1lbwA1 ALA 133 HA -0.23 0.13 1.11 -0.75 4.34 4.60 1lbwA1 ALA 133 HB3 -0.21 0.04 0.01 -0.04 1.41 1.21 1lbwA1 TYR 134 H -0.17 0.74 0.43 -0.55 8.29 8.74 1lbwA1 TYR 134 HA -0.17 0.31 0.91 -0.75 4.56 4.86 1lbwA1 TYR 134 HB2 -0.74 -0.08 -0.05 -0.04 3.06 2.14 1lbwA1 TYR 134 HB3 -0.20 -0.13 -0.22 -0.04 2.98 2.38 1lbwA1 TYR 134 HD2 -0.51 0.04 -0.42 -0.04 7.15 6.22 1lbwA1 TYR 134 HE2 -0.05 0.03 -0.24 -0.04 6.85 6.55 1lbwA1 ARG 135 H -0.01 0.83 0.22 -0.55 8.46 8.95 1lbwA1 ARG 135 HA -0.25 0.22 0.86 -0.75 4.34 4.42 1lbwA1 ARG 135 HB2 -0.07 0.02 -0.01 -0.04 1.90 1.80 1lbwA1 ARG 135 HB3 -0.09 0.07 0.13 -0.04 1.80 1.86 1lbwA1 ARG 135 HG2 -0.33 0.00 -0.19 -0.04 1.67 1.11 1lbwA1 ARG 135 HG3 -1.05 -0.05 -0.04 -0.04 1.67 0.49 1lbwA1 ARG 135 HD2 -0.15 -0.05 -0.06 -0.04 3.22 2.91 1lbwA1 ARG 135 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.13 1lbwA1 ASN 136 H -0.13 0.81 0.32 -0.55 8.53 8.98 1lbwA1 ASN 136 HA 0.01 0.01 0.39 -0.75 4.76 4.42 1lbwA1 ASN 136 HB2 -0.05 0.14 0.11 -0.04 2.88 3.04 1lbwA1 ASN 136 HB3 -0.02 0.03 0.21 -0.04 2.79 2.97 1lbwA1 ASN 136 HD21 -0.17 -0.06 -0.02 -0.04 7.03 6.74 1lbwA1 ASN 136 HD22 -0.11 0.09 -0.10 -0.04 7.74 7.58 1lbwA1 GLY 137 H 0.09 0.04 -0.33 -0.55 8.43 7.69 1lbwA1 GLY 137 HA2 0.10 -0.03 0.14 -0.51 4.01 3.70 1lbwA1 GLY 137 HA3 0.07 0.07 0.20 -0.51 4.01 3.85 1lbwA1 GLU 138 H 0.07 0.31 -0.49 -0.55 8.60 7.95 1lbwA1 GLU 138 HA 0.10 0.11 0.84 -0.75 4.29 4.58 1lbwA1 GLU 138 HB2 0.00 0.13 0.12 -0.04 2.09 2.30 1lbwA1 GLU 138 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 1lbwA1 GLU 138 HG2 0.01 -0.04 0.05 -0.04 2.34 2.33 1lbwA1 GLU 138 HG3 0.04 0.06 -0.11 -0.04 2.34 2.28 1lbwA1 ARG 139 H 0.03 0.11 0.10 -0.55 8.46 8.15 1lbwA1 ARG 139 HA -0.57 0.14 0.48 -0.75 4.34 3.64 1lbwA1 ARG 139 HB2 -0.11 -0.08 0.15 -0.04 1.90 1.82 1lbwA1 ARG 139 HB3 -0.18 0.03 -0.01 -0.04 1.80 1.60 1lbwA1 ARG 139 HG2 -0.69 0.15 0.12 -0.04 1.67 1.20 1lbwA1 ARG 139 HG3 -0.69 -0.09 -0.05 -0.04 1.67 0.79 1lbwA1 ARG 139 HD2 -0.14 -0.01 0.03 -0.04 3.22 3.06 1lbwA1 ARG 139 HD3 -0.13 -0.05 0.02 -0.04 3.22 3.01 1lbwA1 ILE 140 H -0.31 0.91 0.44 -0.55 8.25 8.73 1lbwA1 ILE 140 HA -0.11 0.22 1.16 -0.75 4.18 4.69 1lbwA1 ILE 140 HB -0.08 0.12 0.04 -0.04 1.89 1.92 1lbwA1 ILE 140 HG12 -0.18 0.01 -0.59 -0.04 1.49 0.69 1lbwA1 ILE 140 HG13 -0.15 0.07 -0.32 -0.04 1.21 0.77 1lbwA1 ILE 140 HG23 -0.05 0.00 -0.14 -0.04 0.93 0.70 1lbwA1 ILE 140 HD13 0.01 -0.04 -0.41 -0.04 0.88 0.41 1lbwA1 GLU 141 H -0.10 0.31 0.27 -0.55 8.60 8.54 1lbwA1 GLU 141 HA -0.13 0.27 0.94 -0.75 4.29 4.61 1lbwA1 GLU 141 HB2 -0.07 -0.04 -0.02 -0.04 2.09 1.92 1lbwA1 GLU 141 HB3 -0.08 0.04 0.13 -0.04 1.99 2.04 1lbwA1 GLU 141 HG2 -0.09 -0.10 -0.37 -0.04 2.34 1.73 1lbwA1 GLU 141 HG3 -0.07 -0.07 -0.07 -0.04 2.34 2.10 1lbwA1 VAL 142 H -0.14 0.42 0.25 -0.55 8.24 8.22 1lbwA1 VAL 142 HA -0.20 0.05 0.31 -0.75 4.13 3.54 1lbwA1 VAL 142 HB -0.12 0.02 0.01 -0.04 2.12 1.99 1lbwA1 VAL 142 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.81 1lbwA1 VAL 142 HG23 -0.49 0.02 -0.12 -0.04 0.95 0.31 1lbwA1 SER 143 H 0.01 0.11 0.17 -0.55 8.46 8.21 1lbwA1 SER 143 HA -0.00 0.14 0.43 -0.75 4.49 4.30 1lbwA1 SER 143 HB2 0.02 -0.05 0.19 -0.04 3.95 4.07 1lbwA1 SER 143 HB3 0.04 0.18 0.16 -0.04 3.93 4.26 1lbwA1 ASP 144 H 0.02 0.09 0.18 -0.55 8.40 8.14 1lbwA1 ASP 144 HA 0.04 0.28 1.17 -0.75 4.63 5.37 1lbwA1 ASP 144 HB2 0.02 -0.04 0.16 -0.04 2.71 2.81 1lbwA1 ASP 144 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 1lbwA1 ALA 145 H 0.04 -0.01 0.03 -0.55 8.40 7.92 1lbwA1 ALA 145 HA 0.04 0.03 0.41 -0.75 4.34 4.07 1lbwA1 ALA 145 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 1lbwA1 GLU 146 H 0.05 0.04 0.19 -0.55 8.60 8.34 1lbwA1 GLU 146 HA 0.06 0.27 1.00 -0.75 4.29 4.86 1lbwA1 GLU 146 HB2 0.04 0.11 -0.08 -0.04 2.09 2.11 1lbwA1 GLU 146 HB3 0.04 -0.03 0.03 -0.04 1.99 1.98 1lbwA1 GLU 146 HG2 0.04 -0.01 0.09 -0.04 2.34 2.42 1lbwA1 GLU 146 HG3 0.04 -0.04 -0.07 -0.04 2.34 2.23 1lbwA1 GLU 147 H 0.07 -0.00 0.05 -0.55 8.60 8.18 1lbwA1 GLU 147 HA 0.06 0.27 0.90 -0.75 4.29 4.77 1lbwA1 GLU 147 HB2 0.09 -0.02 0.08 -0.04 2.09 2.20 1lbwA1 GLU 147 HB3 0.13 -0.11 -0.04 -0.04 1.99 1.93 1lbwA1 GLU 147 HG2 0.05 0.02 -0.03 -0.04 2.34 2.34 1lbwA1 GLU 147 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 1lbwA1 LEU 148 H 0.07 0.20 0.09 -0.55 8.37 8.19 1lbwA1 LEU 148 HA 0.14 0.09 0.31 -0.75 4.35 4.13 1lbwA1 LEU 148 HB2 0.02 0.01 0.04 -0.04 1.64 1.67 1lbwA1 LEU 148 HB3 -0.06 0.00 0.01 -0.04 1.64 1.55 1lbwA1 LEU 148 HG 0.05 -0.01 -0.06 -0.04 1.64 1.59 1lbwA1 LEU 148 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1lbwA1 LEU 148 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 1lbwA1 TYR 149 H 0.19 -0.02 -0.58 -0.55 8.29 7.33 1lbwA1 TYR 149 HA 0.07 0.34 0.73 -0.75 4.56 4.95 1lbwA1 TYR 149 HB2 0.01 0.08 0.03 -0.04 3.06 3.15 1lbwA1 TYR 149 HB3 0.03 -0.10 0.11 -0.04 2.98 2.97 1lbwA1 TYR 149 HD2 0.03 0.13 -0.00 -0.04 7.15 7.26 1lbwA1 TYR 149 HE2 0.02 0.02 -0.00 -0.04 6.85 6.85 1lbwA1 CYS 150 H 0.16 0.35 -0.21 -0.55 8.50 8.24 1lbwA1 CYS 150 HA -0.07 0.19 0.80 -0.75 4.58 4.75 1lbwA1 CYS 150 HB2 0.04 -0.13 0.06 -0.04 2.97 2.90 1lbwA1 CYS 150 HB3 0.08 0.30 -0.19 -0.04 2.97 3.12 1lbwA1 ASN 151 H -0.01 0.17 0.15 -0.55 8.53 8.30 1lbwA1 ASN 151 HA 0.02 0.17 0.91 -0.75 4.76 5.11 1lbwA1 ASN 151 HB2 -0.08 -0.06 0.26 -0.04 2.88 2.96 1lbwA1 ASN 151 HB3 -0.12 0.06 0.05 -0.04 2.79 2.75 1lbwA1 ASN 151 HD21 -0.12 0.03 -0.00 -0.04 7.03 6.90 1lbwA1 ASN 151 HD22 -0.15 0.06 0.07 -0.04 7.74 7.68 1lbwA1 ALA 152 H 0.00 0.50 0.22 -0.55 8.40 8.57 1lbwA1 ALA 152 HA -0.09 0.12 0.83 -0.75 4.34 4.45 1lbwA1 ALA 152 HB3 -0.78 0.05 -0.09 -0.04 1.41 0.54 1lbwA1 ILE 153 H -0.12 0.53 0.22 -0.55 8.25 8.33 1lbwA1 ILE 153 HA -0.29 0.22 1.02 -0.75 4.18 4.39 1lbwA1 ILE 153 HB 0.09 0.02 0.22 -0.04 1.89 2.18 1lbwA1 ILE 153 HG12 -0.15 -0.07 -0.08 -0.04 1.49 1.15 1lbwA1 ILE 153 HG13 -0.68 0.01 -0.18 -0.04 1.21 0.32 1lbwA1 ILE 153 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.81 1lbwA1 ILE 153 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 1lbwA1 ILE 154 H -0.39 0.56 0.23 -0.55 8.25 8.10 1lbwA1 ILE 154 HA -0.44 0.29 1.25 -0.75 4.18 4.54 1lbwA1 ILE 154 HB -0.49 0.05 -0.38 -0.04 1.89 1.03 1lbwA1 ILE 154 HG12 -0.15 -0.08 -0.45 -0.04 1.49 0.78 1lbwA1 ILE 154 HG13 -0.23 0.01 -0.44 -0.04 1.21 0.50 1lbwA1 ILE 154 HG23 -0.29 0.00 -0.05 -0.04 0.93 0.55 1lbwA1 ILE 154 HD13 -0.47 0.02 -0.20 -0.04 0.88 0.19 1lbwA1 TYR 155 H -0.22 0.75 0.31 -0.55 8.29 8.59 1lbwA1 TYR 155 HA -0.33 0.18 0.93 -0.75 4.56 4.58 1lbwA1 TYR 155 HB2 -0.35 -0.05 0.36 -0.04 3.06 2.98 1lbwA1 TYR 155 HB3 -0.56 0.01 0.11 -0.04 2.98 2.50 1lbwA1 TYR 155 HD2 -0.54 0.11 -0.01 -0.04 7.15 6.67 1lbwA1 TYR 155 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1lbwA1 TYR 156 H 0.09 0.27 0.01 -0.55 8.29 8.11 1lbwA1 TYR 156 HA -0.11 0.29 0.36 -0.75 4.56 4.35 1lbwA1 TYR 156 HB2 0.02 -0.03 -0.03 -0.04 3.06 2.98 1lbwA1 TYR 156 HB3 -0.00 0.22 -0.13 -0.04 2.98 3.02 1lbwA1 TYR 156 HD2 -0.07 0.09 0.06 -0.04 7.15 7.19 1lbwA1 TYR 156 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 1lbwA1 PRO 157 HA 0.52 0.04 0.63 -0.51 4.44 5.12 1lbwA1 PRO 157 HB2 0.25 0.11 -0.03 -0.04 2.28 2.57 1lbwA1 PRO 157 HB3 0.32 0.01 0.06 -0.04 2.02 2.37 1lbwA1 PRO 157 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 1lbwA1 PRO 157 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1lbwA1 PRO 157 HD2 0.08 0.06 0.20 -0.04 3.68 3.97 1lbwA1 PRO 157 HD3 0.01 0.28 0.17 -0.04 3.65 4.07 1lbwA1 ASP 158 H 0.23 -0.04 0.25 -0.55 8.40 8.29 1lbwA1 ASP 158 HA 0.03 0.12 0.68 -0.75 4.63 4.70 1lbwA1 ASP 158 HB2 0.01 -0.00 0.01 -0.04 2.71 2.69 1lbwA1 ASP 158 HB3 0.07 -0.01 -0.03 -0.04 2.70 2.69 1lbwA1 ARG 159 H -0.21 -0.04 0.15 -0.55 8.46 7.81 1lbwA1 ARG 159 HA -0.15 0.24 0.83 -0.75 4.34 4.51 1lbwA1 ARG 159 HB2 -0.26 -0.08 0.19 -0.04 1.90 1.71 1lbwA1 ARG 159 HB3 -0.19 0.03 -0.02 -0.04 1.80 1.58 1lbwA1 ARG 159 HG2 -1.29 -0.03 -0.38 -0.04 1.67 -0.07 1lbwA1 ARG 159 HG3 -0.48 0.13 -0.04 -0.04 1.67 1.24 1lbwA1 ARG 159 HD2 -0.17 -0.02 -0.09 -0.04 3.22 2.90 1lbwA1 ARG 159 HD3 -0.35 -0.19 0.00 -0.04 3.22 2.65 1lbwA1 LYS 160 H -0.22 0.14 0.12 -0.55 8.42 7.90 1lbwA1 LYS 160 HA -0.11 0.07 0.61 -0.75 4.32 4.13 1lbwA1 LYS 160 HB2 -0.11 -0.03 0.14 -0.04 1.87 1.82 1lbwA1 LYS 160 HB3 -0.11 0.04 -0.01 -0.04 1.79 1.67 1lbwA1 LYS 160 HG2 -0.04 0.07 0.00 -0.04 1.46 1.46 1lbwA1 LYS 160 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 1lbwA1 LYS 160 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 1lbwA1 LYS 160 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1lbwA1 LYS 160 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.85 1lbwA1 LYS 160 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.90 1lbwA1 PHE 161 H 0.05 0.17 0.20 -0.55 8.34 8.22 1lbwA1 PHE 161 HA -0.21 0.26 0.86 -0.75 4.62 4.76 1lbwA1 PHE 161 HB2 0.02 -0.01 0.06 -0.04 3.15 3.18 1lbwA1 PHE 161 HB3 -0.75 -0.08 0.03 -0.04 3.06 2.23 1lbwA1 PHE 161 HD2 -0.07 0.04 -0.02 -0.04 7.28 7.19 1lbwA1 PHE 161 HE2 0.05 -0.07 -0.02 -0.04 7.38 7.30 1lbwA1 PHE 161 HZ 0.05 0.03 -0.05 -0.04 7.32 7.31 1lbwA1 PRO 162 HA -0.01 0.17 0.65 -0.51 4.44 4.74 1lbwA1 PRO 162 HB2 -0.02 -0.06 -0.10 -0.04 2.28 2.06 1lbwA1 PRO 162 HB3 -0.06 0.02 0.02 -0.04 2.02 1.96 1lbwA1 PRO 162 HG2 -0.37 0.12 -0.05 -0.04 2.03 1.69 1lbwA1 PRO 162 HG3 -0.13 0.02 0.01 -0.04 2.03 1.88 1lbwA1 PRO 162 HD2 -0.63 0.07 0.17 -0.04 3.68 3.25 1lbwA1 PRO 162 HD3 -0.10 0.20 0.16 -0.04 3.65 3.87 1lbwA1 PHE 163 H -0.35 -0.03 -0.29 -0.55 8.34 7.11 1lbwA1 PHE 163 HA 0.02 0.09 0.48 -0.75 4.62 4.46 1lbwA1 PHE 163 HB2 -0.00 -0.04 -0.12 -0.04 3.15 2.95 1lbwA1 PHE 163 HB3 -0.04 0.14 0.14 -0.04 3.06 3.26 1lbwA1 PHE 163 HD2 -0.06 0.02 -0.04 -0.04 7.28 7.15 1lbwA1 PHE 163 HE2 -0.75 -0.01 -0.09 -0.04 7.38 6.50 1lbwA1 PHE 163 HZ -0.44 0.02 -0.09 -0.04 7.32 6.76 1lbwA1 LYS 164 H -0.08 0.19 0.18 -0.55 8.42 8.16 1lbwA1 LYS 164 HA -0.15 0.12 0.61 -0.75 4.32 4.14 1lbwA1 LYS 164 HB2 -1.56 0.03 -0.07 -0.04 1.87 0.22 1lbwA1 LYS 164 HB3 -0.40 -0.05 -0.20 -0.04 1.79 1.10 1lbwA1 LYS 164 HG2 -0.17 -0.04 -0.29 -0.04 1.46 0.92 1lbwA1 LYS 164 HG3 -0.16 0.01 0.02 -0.04 1.46 1.28 1lbwA1 LYS 164 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.51 1lbwA1 LYS 164 HD3 -0.47 0.02 -0.02 -0.04 1.68 1.16 1lbwA1 LYS 164 HE2 -0.21 0.00 -0.06 -0.04 2.99 2.68 1lbwA1 LYS 164 HE3 -0.12 -0.02 -0.07 -0.04 2.99 2.74 1lbwA1 ARG 165 H 0.03 0.38 0.12 -0.55 8.46 8.44 1lbwA1 ARG 165 HA 0.04 0.18 0.57 -0.75 4.34 4.37 1lbwA1 ARG 165 HB2 0.04 -0.15 0.01 -0.04 1.90 1.75 1lbwA1 ARG 165 HB3 0.06 0.02 -0.05 -0.04 1.80 1.80 1lbwA1 ARG 165 HG2 0.01 0.11 0.05 -0.04 1.67 1.79 1lbwA1 ARG 165 HG3 -0.04 -0.04 -0.46 -0.04 1.67 1.08 1lbwA1 ARG 165 HD2 -0.04 -0.05 -0.08 -0.04 3.22 3.00 1lbwA1 ARG 165 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1lbwA1 MET 166 H 0.02 0.26 0.14 -0.55 8.47 8.34 1lbwA1 MET 166 HA -0.11 0.30 0.96 -0.75 4.52 4.91 1lbwA1 MET 166 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 1lbwA1 MET 166 HB3 -0.09 0.01 -0.02 -0.04 2.03 1.89 1lbwA1 MET 166 HG2 -0.22 -0.02 0.00 -0.04 2.63 2.35 1lbwA1 MET 166 HG3 0.07 0.05 -0.18 -0.04 2.56 2.46 1lbwA1 MET 166 HE3 0.16 0.00 -0.08 -0.04 2.10 2.14 1lbwA1 ARG 167 H -0.21 0.50 0.34 -0.55 8.46 8.54 1lbwA1 ARG 167 HA -0.30 0.18 0.75 -0.75 4.34 4.20 1lbwA1 ARG 167 HB2 -0.40 -0.02 -0.03 -0.04 1.90 1.41 1lbwA1 ARG 167 HB3 -1.05 -0.05 -0.01 -0.04 1.80 0.65 1lbwA1 ARG 167 HG2 0.05 -0.07 -0.69 -0.04 1.67 0.92 1lbwA1 ARG 167 HG3 0.35 0.01 -0.17 -0.04 1.67 1.81 1lbwA1 ARG 167 HD2 -0.12 -0.04 -0.03 -0.04 3.22 2.99 1lbwA1 ARG 167 HD3 -0.15 0.10 0.10 -0.04 3.22 3.22 1lbwA1 ILE 168 H -0.55 0.31 0.02 -0.55 8.25 7.49 1lbwA1 ILE 168 HA -0.46 0.01 0.74 -0.75 4.18 3.72 1lbwA1 ILE 168 HB -0.21 0.05 0.16 -0.04 1.89 1.85 1lbwA1 ILE 168 HG12 -0.40 0.21 0.00 -0.04 1.49 1.25 1lbwA1 ILE 168 HG13 -0.27 -0.12 -0.66 -0.04 1.21 0.12 1lbwA1 ILE 168 HG23 -0.56 -0.03 -0.04 -0.04 0.93 0.26 1lbwA1 ILE 168 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 1lbwA1 PHE 169 H 0.11 0.07 0.03 -0.55 8.34 8.00 1lbwA1 PHE 169 HA 0.08 0.30 0.69 -0.75 4.62 4.94 1lbwA1 PHE 169 HB2 0.15 -0.10 -0.03 -0.04 3.15 3.12 1lbwA1 PHE 169 HB3 0.17 0.07 0.02 -0.04 3.06 3.29 1lbwA1 PHE 169 HD2 0.07 -0.00 -0.08 -0.04 7.28 7.23 1lbwA1 PHE 169 HE2 -0.32 0.05 -0.11 -0.04 7.38 6.96 1lbwA1 PHE 169 HZ 0.17 0.07 -0.10 -0.04 7.32 7.42 1lbwA1 GLY 170 H 0.36 0.02 -0.08 -0.55 8.43 8.18 1lbwA1 GLY 170 HA2 0.26 0.01 0.26 -0.51 4.01 4.02 1lbwA1 GLY 170 HA3 0.23 0.21 0.44 -0.51 4.01 4.38 1lbwA1 SER 171 H 0.22 0.05 -0.29 -0.55 8.46 7.89 1lbwA1 SER 171 HA 0.05 0.04 0.51 -0.75 4.49 4.34 1lbwA1 SER 171 HB2 0.10 0.38 -0.14 -0.04 3.95 4.25 1lbwA1 SER 171 HB3 0.02 -0.00 -0.09 -0.04 3.93 3.82 1lbwA1 ALA 172 H -0.06 0.21 0.01 -0.55 8.40 8.01 1lbwA1 ALA 172 HA -0.02 0.04 0.30 -0.75 4.34 3.91 1lbwA1 ALA 172 HB3 -0.18 0.05 0.00 -0.04 1.41 1.24 1lbwA1 ALA 173 H -0.12 0.07 -0.19 -0.55 8.40 7.61 1lbwA1 ALA 173 HA -0.22 0.10 0.37 -0.75 4.34 3.83 1lbwA1 ALA 173 HB3 -0.09 0.04 0.01 -0.04 1.41 1.32 1lbwA1 THR 174 H -0.21 0.11 -0.27 -0.55 8.28 7.36 1lbwA1 THR 174 HA -0.47 0.10 0.31 -0.75 4.39 3.57 1lbwA1 THR 174 HB -0.48 0.07 -0.10 -0.04 4.32 3.77 1lbwA1 THR 174 HG23 -0.42 0.01 -0.11 -0.04 1.22 0.66 1lbwA1 GLU 175 H -0.34 0.44 -0.27 -0.55 8.60 7.89 1lbwA1 GLU 175 HA -0.67 0.05 0.23 -0.75 4.29 3.14 1lbwA1 GLU 175 HB2 0.02 -0.00 0.03 -0.04 2.09 2.10 1lbwA1 GLU 175 HB3 0.27 0.01 -0.07 -0.04 1.99 2.17 1lbwA1 GLU 175 HG2 0.31 0.06 -0.08 -0.04 2.34 2.59 1lbwA1 GLU 175 HG3 -0.03 0.11 -0.12 -0.04 2.34 2.26 1lbwA1 LEU 176 H -0.49 0.76 -0.08 -0.55 8.37 8.01 1lbwA1 LEU 176 HA -0.33 0.04 0.46 -0.75 4.35 3.77 1lbwA1 LEU 176 HB2 -0.36 0.04 0.04 -0.04 1.64 1.33 1lbwA1 LEU 176 HB3 -0.21 0.11 -0.18 -0.04 1.64 1.32 1lbwA1 LEU 176 HG -1.48 -0.06 -0.10 -0.04 1.64 -0.04 1lbwA1 LEU 176 HD13 -0.32 -0.01 -0.17 -0.04 0.93 0.38 1lbwA1 LEU 176 HD23 -0.21 0.01 -0.18 -0.04 0.89 0.48 1lbwA1 CYS 177 H -0.45 0.34 -0.55 -0.55 8.50 7.28 1lbwA1 CYS 177 HA -0.28 0.07 0.51 -0.75 4.58 4.12 1lbwA1 CYS 177 HB2 -0.98 0.15 0.11 -0.04 2.97 2.22 1lbwA1 CYS 177 HB3 -1.54 -0.00 -0.05 -0.04 2.97 1.34 1lbwA1 PHE 178 H -0.39 0.38 -0.09 -0.55 8.34 7.70 1lbwA1 PHE 178 HA 0.04 0.05 0.36 -0.75 4.62 4.32 1lbwA1 PHE 178 HB2 0.05 0.10 0.05 -0.04 3.15 3.32 1lbwA1 PHE 178 HB3 0.40 -0.04 -0.09 -0.04 3.06 3.30 1lbwA1 PHE 178 HD2 -0.16 -0.02 -0.09 -0.04 7.28 6.97 1lbwA1 PHE 178 HE2 -0.48 -0.02 -0.11 -0.04 7.38 6.72 1lbwA1 PHE 178 HZ -0.25 0.00 -0.10 -0.04 7.32 6.93 1lbwA1 PHE 179 H 0.25 0.42 -0.33 -0.55 8.34 8.13 1lbwA1 PHE 179 HA 0.18 0.23 0.45 -0.75 4.62 4.72 1lbwA1 PHE 179 HB2 0.16 -0.03 -0.27 -0.04 3.15 2.97 1lbwA1 PHE 179 HB3 0.02 0.05 0.00 -0.04 3.06 3.10 1lbwA1 PHE 179 HD2 0.04 0.08 -0.23 -0.04 7.28 7.13 1lbwA1 PHE 179 HE2 0.04 -0.01 -0.20 -0.04 7.38 7.16 1lbwA1 PHE 179 HZ 0.04 -0.00 -0.33 -0.04 7.32 6.98 1lbwA1 ALA 180 H -0.11 0.43 -0.24 -0.55 8.40 7.94 1lbwA1 ALA 180 HA -0.59 -0.00 0.16 -0.75 4.34 3.15 1lbwA1 ALA 180 HB3 -0.18 0.02 -0.08 -0.04 1.41 1.14 1lbwA1 ASP 181 H -0.04 0.29 -0.70 -0.55 8.40 7.39 1lbwA1 ASP 181 HA -0.01 0.01 0.30 -0.75 4.63 4.18 1lbwA1 ASP 181 HB2 0.13 0.22 0.14 -0.04 2.71 3.16 1lbwA1 ASP 181 HB3 0.08 -0.30 -0.09 -0.04 2.70 2.35 1lbwA1 GLY 182 H -0.05 0.54 -0.12 -0.55 8.43 8.25 1lbwA1 GLY 182 HA2 -0.00 -0.21 0.41 -0.51 4.01 3.70 1lbwA1 GLY 182 HA3 -0.03 0.26 0.89 -0.51 4.01 4.61 1lbwA1 SER 183 H 0.06 0.12 -0.23 -0.55 8.46 7.86 1lbwA1 SER 183 HA -0.10 0.03 0.31 -0.75 4.49 3.98 1lbwA1 SER 183 HB2 0.21 0.10 0.15 -0.04 3.95 4.37 1lbwA1 SER 183 HB3 -0.05 -0.07 -0.07 -0.04 3.93 3.69 1lbwA1 PHE 184 H 0.31 0.35 -0.25 -0.55 8.34 8.20 1lbwA1 PHE 184 HA 0.07 0.11 0.71 -0.75 4.62 4.76 1lbwA1 PHE 184 HB2 0.24 -0.07 -0.24 -0.04 3.15 3.04 1lbwA1 PHE 184 HB3 0.14 0.05 -0.06 -0.04 3.06 3.14 1lbwA1 PHE 184 HD2 0.07 -0.07 -0.43 -0.04 7.28 6.80 1lbwA1 PHE 184 HE2 -0.11 -0.00 -0.19 -0.04 7.38 7.04 1lbwA1 PHE 184 HZ 0.28 0.01 -0.14 -0.04 7.32 7.43 1lbwA1 ASP 185 H 0.17 0.58 0.33 -0.55 8.40 8.93 1lbwA1 ASP 185 HA 0.21 0.05 0.51 -0.75 4.63 4.64 1lbwA1 ASP 185 HB2 0.06 0.04 0.08 -0.04 2.71 2.86 1lbwA1 ASP 185 HB3 0.09 -0.02 0.06 -0.04 2.70 2.79 1lbwA1 CYS 186 H 0.15 0.26 0.13 -0.55 8.50 8.49 1lbwA1 CYS 186 HA -0.40 0.21 0.56 -0.75 4.58 4.20 1lbwA1 CYS 186 HB2 -0.21 0.19 0.17 -0.04 2.97 3.07 1lbwA1 CYS 186 HB3 -0.07 0.08 -0.17 -0.04 2.97 2.77 1lbwA1 PHE 187 H -0.38 0.76 0.24 -0.55 8.34 8.40 1lbwA1 PHE 187 HA -0.16 0.11 0.67 -0.75 4.62 4.49 1lbwA1 PHE 187 HB2 -0.06 0.05 -0.07 -0.04 3.15 3.02 1lbwA1 PHE 187 HB3 -0.24 -0.00 -0.01 -0.04 3.06 2.77 1lbwA1 PHE 187 HD2 -0.05 0.02 -0.27 -0.04 7.28 6.94 1lbwA1 PHE 187 HE2 0.03 -0.08 -0.18 -0.04 7.38 7.11 1lbwA1 PHE 187 HZ -0.17 -0.10 -0.12 -0.04 7.32 6.90 1lbwA1 LEU 188 H -0.75 0.52 0.19 -0.55 8.37 7.78 1lbwA1 LEU 188 HA -0.26 0.30 0.80 -0.75 4.35 4.44 1lbwA1 LEU 188 HB2 -0.38 -0.05 0.15 -0.04 1.64 1.33 1lbwA1 LEU 188 HB3 -0.23 0.05 -0.05 -0.04 1.64 1.37 1lbwA1 LEU 188 HG -0.32 -0.12 -0.32 -0.04 1.64 0.84 1lbwA1 LEU 188 HD13 -0.36 0.01 -0.14 -0.04 0.93 0.40 1lbwA1 LEU 188 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.62 1lbwA1 ASP 189 H -0.17 0.70 0.20 -0.55 8.40 8.58 1lbwA1 ASP 189 HA -0.17 0.19 0.86 -0.75 4.63 4.76 1lbwA1 ASP 189 HB2 -0.06 -0.03 0.03 -0.04 2.71 2.61 1lbwA1 ASP 189 HB3 -0.03 -0.11 0.24 -0.04 2.70 2.76 1lbwA1 ILE 190 H -0.09 0.41 -0.05 -0.55 8.25 7.97 1lbwA1 ILE 190 HA -0.03 0.15 0.81 -0.75 4.18 4.36 1lbwA1 ILE 190 HB 0.01 0.06 0.13 -0.04 1.89 2.06 1lbwA1 ILE 190 HG12 -0.02 -0.06 -0.23 -0.04 1.49 1.14 1lbwA1 ILE 190 HG13 0.04 -0.01 -0.26 -0.04 1.21 0.93 1lbwA1 ILE 190 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.69 1lbwA1 ILE 190 HD13 0.15 0.04 -0.03 -0.04 0.88 0.99 1lbwA1 ARG 191 H -0.06 0.01 -0.25 -0.55 8.46 7.61 1lbwA1 ARG 191 HA 0.03 0.11 0.32 -0.75 4.34 4.05 1lbwA1 ARG 191 HB2 -0.06 -0.08 -0.05 -0.04 1.90 1.67 1lbwA1 ARG 191 HB3 0.00 0.03 -0.05 -0.04 1.80 1.73 1lbwA1 ARG 191 HG2 -0.08 -0.02 -0.35 -0.04 1.67 1.19 1lbwA1 ARG 191 HG3 -0.12 0.19 -0.08 -0.04 1.67 1.61 1lbwA1 ARG 191 HD2 -0.13 0.07 -0.04 -0.04 3.22 3.07 1lbwA1 ARG 191 HD3 -0.66 -0.04 -0.08 -0.04 3.22 2.40 1lbwA1 PRO 192 HA 0.01 0.10 0.30 -0.51 4.44 4.34 1lbwA1 PRO 192 HB2 0.02 -0.02 0.04 -0.04 2.28 2.27 1lbwA1 PRO 192 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 1lbwA1 PRO 192 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 1lbwA1 PRO 192 HG3 0.03 0.12 0.13 -0.04 2.03 2.27 1lbwA1 PRO 192 HD2 0.05 0.02 0.16 -0.04 3.68 3.87 1lbwA1 PRO 192 HD3 0.06 0.15 0.22 -0.04 3.65 4.03 1lbwA1 GLY 193 H 0.02 0.09 -0.22 -0.55 8.43 7.77 1lbwA1 GLY 193 HA2 0.00 0.13 0.57 -0.51 4.01 4.20 1lbwA1 GLY 193 HA3 0.01 -0.01 0.24 -0.51 4.01 3.74 1lbwA1 LYS 194 H -0.01 0.35 -0.13 -0.55 8.42 8.07 1lbwA1 LYS 194 HA -0.04 -0.01 0.28 -0.75 4.32 3.79 1lbwA1 LYS 194 HB2 -0.03 -0.04 -0.04 -0.04 1.87 1.72 1lbwA1 LYS 194 HB3 -0.03 0.04 -0.43 -0.04 1.79 1.32 1lbwA1 LYS 194 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.38 1lbwA1 LYS 194 HG3 -0.01 0.14 0.10 -0.04 1.46 1.65 1lbwA1 LYS 194 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1lbwA1 LYS 194 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.65 1lbwA1 LYS 194 HE2 -0.01 0.10 0.03 -0.04 2.99 3.07 1lbwA1 LYS 194 HE3 -0.02 -0.08 -0.22 -0.04 2.99 2.63 1lbwA1 MET 195 H -0.06 0.06 0.30 -0.55 8.47 8.22 1lbwA1 MET 195 HA -0.04 0.20 0.72 -0.75 4.52 4.64 1lbwA1 MET 195 HB2 -0.08 -0.09 0.09 -0.04 2.15 2.03 1lbwA1 MET 195 HB3 -0.05 -0.09 0.05 -0.04 2.03 1.90 1lbwA1 MET 195 HG2 -0.02 0.57 0.04 -0.04 2.63 3.18 1lbwA1 MET 195 HG3 -0.01 -0.08 0.01 -0.04 2.56 2.43 1lbwA1 MET 195 HE3 -0.01 0.05 -0.49 -0.04 2.10 1.60 1lbwA1 LEU 196 H -0.09 0.19 0.07 -0.55 8.37 7.99 1lbwA1 LEU 196 HA -0.14 -0.06 0.36 -0.75 4.35 3.75 1lbwA1 LEU 196 HB2 -0.12 0.00 0.12 -0.04 1.64 1.60 1lbwA1 LEU 196 HB3 -0.09 0.10 0.09 -0.04 1.64 1.70 1lbwA1 LEU 196 HG -0.12 0.00 -0.24 -0.04 1.64 1.25 1lbwA1 LEU 196 HD13 -0.16 -0.03 -0.06 -0.04 0.93 0.64 1lbwA1 LEU 196 HD23 -0.00 0.00 -0.16 -0.04 0.89 0.69 1lbwA1 ARG 197 H -0.23 0.03 0.22 -0.55 8.46 7.93 1lbwA1 ARG 197 HA -0.27 0.35 0.94 -0.75 4.34 4.61 1lbwA1 ARG 197 HB2 -0.93 -0.19 0.07 -0.04 1.90 0.81 1lbwA1 ARG 197 HB3 -0.90 0.06 0.07 -0.04 1.80 0.98 1lbwA1 ARG 197 HG2 -0.11 0.10 -0.04 -0.04 1.67 1.58 1lbwA1 ARG 197 HG3 -0.15 0.27 -0.09 -0.04 1.67 1.66 1lbwA1 ARG 197 HD2 -0.03 -0.11 0.06 -0.04 3.22 3.10 1lbwA1 ARG 197 HD3 0.25 -0.08 0.01 -0.04 3.22 3.36 1lbwA1 ILE 198 H -0.33 0.44 0.15 -0.55 8.25 7.97 1lbwA1 ILE 198 HA -0.20 -0.01 0.25 -0.75 4.18 3.47 1lbwA1 ILE 198 HB -0.14 0.14 0.08 -0.04 1.89 1.94 1lbwA1 ILE 198 HG12 -0.31 0.12 -0.24 -0.04 1.49 1.02 1lbwA1 ILE 198 HG13 -0.36 -0.19 -0.15 -0.04 1.21 0.47 1lbwA1 ILE 198 HG23 -0.18 0.06 0.07 -0.04 0.93 0.84 1lbwA1 ILE 198 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.63 1lbwA1 TYR 199 H -1.01 0.18 -0.23 -0.55 8.29 6.68 1lbwA1 TYR 199 HA -0.24 0.10 0.34 -0.75 4.56 4.00 1lbwA1 TYR 199 HB2 -0.11 -0.00 -0.32 -0.04 3.06 2.59 1lbwA1 TYR 199 HB3 -0.16 0.14 -0.00 -0.04 2.98 2.91 1lbwA1 TYR 199 HD2 -0.08 0.08 -0.18 -0.04 7.15 6.92 1lbwA1 TYR 199 HE2 -0.04 0.08 -0.07 -0.04 6.85 6.78 1lbwA1 ASP 200 H -0.36 0.37 -0.35 -0.55 8.40 7.51 1lbwA1 ASP 200 HA -0.01 0.18 0.91 -0.75 4.63 4.95 1lbwA1 ASP 200 HB2 -0.15 0.09 0.09 -0.04 2.71 2.69 1lbwA1 ASP 200 HB3 -0.09 -0.15 0.05 -0.04 2.70 2.47 1lbwA1 ALA 201 H -0.18 0.34 -0.16 -0.55 8.40 7.85 1lbwA1 ALA 201 HA -0.14 0.10 0.68 -0.75 4.34 4.23 1lbwA1 ALA 201 HB3 -0.10 0.01 -0.14 -0.04 1.41 1.13 1lbwA1 ALA 202 H -0.13 0.71 0.07 -0.55 8.40 8.50 1lbwA1 ALA 202 HA -0.00 0.05 0.14 -0.75 4.34 3.78 1lbwA1 ALA 202 HB3 -0.14 0.02 0.02 -0.04 1.41 1.27 1lbwA1 ALA 203 H -0.03 0.17 -0.30 -0.55 8.40 7.70 1lbwA1 ALA 203 HA 0.11 0.12 0.39 -0.75 4.34 4.21 1lbwA1 ALA 203 HB3 0.05 0.01 -0.14 -0.04 1.41 1.28 1lbwA1 GLY 204 H -0.07 0.16 -0.27 -0.55 8.43 7.71 1lbwA1 GLY 204 HA2 -0.11 0.07 0.21 -0.51 4.01 3.67 1lbwA1 GLY 204 HA3 -0.17 0.06 0.17 -0.51 4.01 3.56 1lbwA1 VAL 205 H -0.03 0.44 -0.45 -0.55 8.24 7.65 1lbwA1 VAL 205 HA 0.01 0.03 0.37 -0.75 4.13 3.79 1lbwA1 VAL 205 HB 0.04 0.12 -0.02 -0.04 2.12 2.22 1lbwA1 VAL 205 HG13 0.08 -0.00 -0.23 -0.04 0.97 0.77 1lbwA1 VAL 205 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.73 1lbwA1 PHE 206 H 0.16 0.51 -0.19 -0.55 8.34 8.28 1lbwA1 PHE 206 HA 0.01 0.04 0.19 -0.75 4.62 4.11 1lbwA1 PHE 206 HB2 0.03 0.07 0.03 -0.04 3.15 3.24 1lbwA1 PHE 206 HB3 -0.01 -0.03 0.08 -0.04 3.06 3.06 1lbwA1 PHE 206 HD2 -0.00 -0.03 -0.20 -0.04 7.28 7.00 1lbwA1 PHE 206 HE2 0.05 0.08 -0.34 -0.04 7.38 7.13 1lbwA1 PHE 206 HZ 0.11 0.02 -0.27 -0.04 7.32 7.14 1lbwA1 ILE 207 H 0.04 0.77 -0.08 -0.55 8.25 8.43 1lbwA1 ILE 207 HA -0.19 -0.00 0.33 -0.75 4.18 3.56 1lbwA1 ILE 207 HB -0.08 -0.00 -0.05 -0.04 1.89 1.72 1lbwA1 ILE 207 HG12 -0.02 -0.07 -0.37 -0.04 1.49 0.99 1lbwA1 ILE 207 HG13 0.06 -0.05 -0.10 -0.04 1.21 1.08 1lbwA1 ILE 207 HG23 -0.09 0.01 -0.25 -0.04 0.93 0.56 1lbwA1 ILE 207 HD13 -0.00 -0.02 -0.53 -0.04 0.88 0.29 1lbwA1 ALA 208 H -0.08 0.58 -0.35 -0.55 8.40 8.00 1lbwA1 ALA 208 HA -0.22 0.03 0.27 -0.75 4.34 3.67 1lbwA1 ALA 208 HB3 0.03 0.01 -0.01 -0.04 1.41 1.39 1lbwA1 GLU 209 H -0.08 0.59 -0.24 -0.55 8.60 8.32 1lbwA1 GLU 209 HA -0.05 0.18 0.39 -0.75 4.29 4.06 1lbwA1 GLU 209 HB2 -0.12 0.13 0.09 -0.04 2.09 2.15 1lbwA1 GLU 209 HB3 -0.09 -0.04 -0.05 -0.04 1.99 1.77 1lbwA1 GLU 209 HG2 -0.00 0.07 0.05 -0.04 2.34 2.42 1lbwA1 GLU 209 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.22 1lbwA1 LYS 210 H -0.32 0.48 -0.17 -0.55 8.42 7.85 1lbwA1 LYS 210 HA -0.19 0.06 0.51 -0.75 4.32 3.94 1lbwA1 LYS 210 HB2 -0.32 0.05 0.03 -0.04 1.87 1.58 1lbwA1 LYS 210 HB3 -0.22 -0.10 -0.08 -0.04 1.79 1.35 1lbwA1 LYS 210 HG2 -0.91 0.12 -0.07 -0.04 1.46 0.56 1lbwA1 LYS 210 HG3 -0.50 -0.13 -0.16 -0.04 1.46 0.63 1lbwA1 LYS 210 HD2 -0.13 0.03 -0.08 -0.04 1.69 1.46 1lbwA1 LYS 210 HD3 -0.20 0.05 -0.10 -0.04 1.68 1.39 1lbwA1 LYS 210 HE2 -0.12 0.01 -0.12 -0.04 2.99 2.72 1lbwA1 LYS 210 HE3 -0.22 -0.06 -0.20 -0.04 2.99 2.48 1lbwA1 ALA 211 H -0.19 0.34 -0.53 -0.55 8.40 7.47 1lbwA1 ALA 211 HA -0.18 0.16 0.67 -0.75 4.34 4.24 1lbwA1 ALA 211 HB3 -0.21 -0.04 0.08 -0.04 1.41 1.20 1lbwA1 GLY 212 H -0.12 0.42 -0.57 -0.55 8.43 7.62 1lbwA1 GLY 212 HA2 -0.06 0.01 0.28 -0.51 4.01 3.73 1lbwA1 GLY 212 HA3 -0.07 0.08 0.70 -0.51 4.01 4.22 1lbwA1 GLY 213 H -0.08 0.55 -0.04 -0.55 8.43 8.31 1lbwA1 GLY 213 HA2 0.12 0.02 0.47 -0.51 4.01 4.12 1lbwA1 GLY 213 HA3 0.21 -0.06 0.08 -0.51 4.01 3.74 1lbwA1 LYS 214 H 0.12 0.38 0.28 -0.55 8.42 8.64 1lbwA1 LYS 214 HA -0.04 0.09 0.81 -0.75 4.32 4.42 1lbwA1 LYS 214 HB2 -0.08 -0.02 0.08 -0.04 1.87 1.80 1lbwA1 LYS 214 HB3 -0.07 0.10 0.06 -0.04 1.79 1.84 1lbwA1 LYS 214 HG2 -1.30 -0.01 -0.21 -0.04 1.46 -0.10 1lbwA1 LYS 214 HG3 -0.34 -0.04 -0.11 -0.04 1.46 0.92 1lbwA1 LYS 214 HD2 -0.14 -0.01 0.00 -0.04 1.69 1.50 1lbwA1 LYS 214 HD3 -0.31 0.00 -0.05 -0.04 1.68 1.28 1lbwA1 LYS 214 HE2 -0.15 0.01 -0.06 -0.04 2.99 2.75 1lbwA1 LYS 214 HE3 -0.24 -0.01 -0.10 -0.04 2.99 2.60 1lbwA1 VAL 215 H -0.02 0.25 0.03 -0.55 8.24 7.95 1lbwA1 VAL 215 HA 0.10 0.25 0.91 -0.75 4.13 4.63 1lbwA1 VAL 215 HB 0.06 -0.02 0.02 -0.04 2.12 2.14 1lbwA1 VAL 215 HG13 0.08 -0.02 -0.17 -0.04 0.97 0.81 1lbwA1 VAL 215 HG23 0.18 0.02 -0.38 -0.04 0.95 0.73 1lbwA1 THR 216 H 0.15 0.53 0.19 -0.55 8.28 8.61 1lbwA1 THR 216 HA 0.04 0.05 0.83 -0.75 4.39 4.55 1lbwA1 THR 216 HB 0.06 0.11 -0.29 -0.04 4.32 4.15 1lbwA1 THR 216 HG23 -0.11 -0.01 -0.31 -0.04 1.22 0.74 1lbwA1 GLU 217 H 0.05 0.88 0.11 -0.55 8.60 9.09 1lbwA1 GLU 217 HA 0.03 0.30 0.50 -0.75 4.29 4.37 1lbwA1 GLU 217 HB2 0.03 0.10 0.04 -0.04 2.09 2.22 1lbwA1 GLU 217 HB3 0.03 -0.16 0.12 -0.04 1.99 1.94 1lbwA1 GLU 217 HG2 0.02 0.08 0.06 -0.04 2.34 2.45 1lbwA1 GLU 217 HG3 0.02 -0.14 0.11 -0.04 2.34 2.28 1lbwA1 LEU 218 H 0.02 0.14 0.09 -0.55 8.37 8.07 1lbwA1 LEU 218 HA 0.01 0.16 0.17 -0.75 4.35 3.93 1lbwA1 LEU 218 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 1lbwA1 LEU 218 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1lbwA1 LEU 218 HG 0.00 0.07 -0.05 -0.04 1.64 1.62 1lbwA1 LEU 218 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1lbwA1 LEU 218 HD23 0.00 0.02 -0.03 -0.04 0.89 0.85 1lbwA1 ASP 219 H 0.03 -0.07 -0.18 -0.55 8.40 7.63 1lbwA1 ASP 219 HA 0.02 0.32 0.70 -0.75 4.63 4.92 1lbwA1 ASP 219 HB2 0.02 0.07 0.09 -0.04 2.71 2.85 1lbwA1 ASP 219 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 1lbwA1 GLY 220 H 0.07 0.17 -0.58 -0.55 8.43 7.54 1lbwA1 GLY 220 HA2 0.17 0.09 0.12 -0.51 4.01 3.88 1lbwA1 GLY 220 HA3 0.09 0.23 0.71 -0.51 4.01 4.53 1lbwA1 GLU 221 H 0.04 -0.10 -0.18 -0.55 8.60 7.81 1lbwA1 GLU 221 HA 0.03 0.13 0.47 -0.75 4.29 4.16 1lbwA1 GLU 221 HB2 0.02 -0.11 0.07 -0.04 2.09 2.04 1lbwA1 GLU 221 HB3 0.02 0.10 0.07 -0.04 1.99 2.13 1lbwA1 GLU 221 HG2 0.02 0.07 -0.03 -0.04 2.34 2.36 1lbwA1 GLU 221 HG3 0.02 -0.05 -0.09 -0.04 2.34 2.18 1lbwA1 SER 222 H 0.02 0.12 0.20 -0.55 8.46 8.25 1lbwA1 SER 222 HA 0.02 0.17 0.53 -0.75 4.49 4.45 1lbwA1 SER 222 HB2 0.02 0.14 0.16 -0.04 3.95 4.22 1lbwA1 SER 222 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 1lbwA1 LEU 223 H 0.03 0.27 0.18 -0.55 8.37 8.31 1lbwA1 LEU 223 HA 0.03 0.17 0.72 -0.75 4.35 4.52 1lbwA1 LEU 223 HB2 0.05 0.10 0.01 -0.04 1.64 1.75 1lbwA1 LEU 223 HB3 0.04 -0.04 0.08 -0.04 1.64 1.68 1lbwA1 LEU 223 HG 0.04 -0.01 -0.10 -0.04 1.64 1.52 1lbwA1 LEU 223 HD13 0.05 0.05 -0.27 -0.04 0.93 0.71 1lbwA1 LEU 223 HD23 0.03 0.03 -0.19 -0.04 0.89 0.71 1lbwA1 GLY 224 H 0.03 0.13 -0.20 -0.55 8.43 7.85 1lbwA1 GLY 224 HA2 0.06 0.11 0.16 -0.51 4.01 3.83 1lbwA1 GLY 224 HA3 0.04 0.10 0.27 -0.51 4.01 3.91 1lbwA1 ASN 225 H 0.02 0.08 -0.27 -0.55 8.53 7.81 1lbwA1 ASN 225 HA 0.01 0.12 0.60 -0.75 4.76 4.73 1lbwA1 ASN 225 HB2 0.01 0.02 -0.03 -0.04 2.88 2.84 1lbwA1 ASN 225 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 1lbwA1 ASN 225 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1lbwA1 ASN 225 HD22 0.01 0.02 -0.03 -0.04 7.74 7.71 1lbwA1 LYS 226 H 0.04 0.21 -0.44 -0.55 8.42 7.67 1lbwA1 LYS 226 HA 0.02 0.06 0.49 -0.75 4.32 4.15 1lbwA1 LYS 226 HB2 0.05 0.12 0.07 -0.04 1.87 2.06 1lbwA1 LYS 226 HB3 0.03 0.03 -0.04 -0.04 1.79 1.77 1lbwA1 LYS 226 HG2 0.02 -0.07 -0.03 -0.04 1.46 1.34 1lbwA1 LYS 226 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1lbwA1 LYS 226 HD2 -0.01 0.06 -0.09 -0.04 1.69 1.61 1lbwA1 LYS 226 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1lbwA1 LYS 226 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1lbwA1 LYS 226 HE3 -0.00 0.09 -0.05 -0.04 2.99 2.98 1lbwA1 LYS 227 H 0.04 0.15 0.14 -0.55 8.42 8.20 1lbwA1 LYS 227 HA 0.09 0.31 1.05 -0.75 4.32 5.01 1lbwA1 LYS 227 HB2 0.02 0.01 0.04 -0.04 1.87 1.89 1lbwA1 LYS 227 HB3 0.04 -0.17 -0.11 -0.04 1.79 1.51 1lbwA1 LYS 227 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.30 1lbwA1 LYS 227 HG3 -0.04 0.05 -0.17 -0.04 1.46 1.25 1lbwA1 LYS 227 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1lbwA1 LYS 227 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 1lbwA1 LYS 227 HE2 -0.06 -0.03 -0.10 -0.04 2.99 2.76 1lbwA1 LYS 227 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.92 1lbwA1 PHE 228 H 0.22 0.83 0.32 -0.55 8.34 9.15 1lbwA1 PHE 228 HA 0.02 -0.01 0.43 -0.75 4.62 4.31 1lbwA1 PHE 228 HB2 -0.06 -0.02 0.12 -0.04 3.15 3.15 1lbwA1 PHE 228 HB3 0.14 0.00 -0.06 -0.04 3.06 3.10 1lbwA1 PHE 228 HD2 0.05 -0.05 -0.34 -0.04 7.28 6.90 1lbwA1 PHE 228 HE2 -0.03 0.11 -0.15 -0.04 7.38 7.26 1lbwA1 PHE 228 HZ -0.06 -0.03 -0.21 -0.04 7.32 6.98 1lbwA1 ASP 229 H 0.10 -0.00 -0.14 -0.55 8.40 7.81 1lbwA1 ASP 229 HA 0.14 0.09 0.35 -0.75 4.63 4.46 1lbwA1 ASP 229 HB2 0.06 -0.23 0.24 -0.04 2.71 2.75 1lbwA1 ASP 229 HB3 0.09 0.05 0.10 -0.04 2.70 2.91 1lbwA1 MET 230 H 0.04 0.02 -0.00 -0.55 8.47 7.99 1lbwA1 MET 230 HA 0.05 0.49 0.98 -0.75 4.52 5.28 1lbwA1 MET 230 HB2 0.04 0.08 0.12 -0.04 2.15 2.35 1lbwA1 MET 230 HB3 0.06 0.06 -0.16 -0.04 2.03 1.95 1lbwA1 MET 230 HG2 0.04 0.06 0.05 -0.04 2.63 2.75 1lbwA1 MET 230 HG3 0.03 0.01 0.12 -0.04 2.56 2.69 1lbwA1 MET 230 HE3 0.02 0.02 0.03 -0.04 2.10 2.14 1lbwA1 GLN 231 H 0.02 0.11 0.13 -0.55 8.47 8.19 1lbwA1 GLN 231 HA 0.01 0.06 0.26 -0.75 4.36 3.94 1lbwA1 GLN 231 HB2 0.01 0.04 0.13 -0.04 2.15 2.28 1lbwA1 GLN 231 HB3 0.01 -0.07 0.10 -0.04 2.02 2.02 1lbwA1 GLN 231 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.28 1lbwA1 GLN 231 HG3 0.00 0.09 -0.66 -0.04 2.39 1.78 1lbwA1 GLN 231 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 1lbwA1 GLN 231 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 1lbwA1 GLU 232 H -0.00 0.50 0.67 -0.55 8.60 9.22 1lbwA1 GLU 232 HA -0.01 0.09 0.76 -0.75 4.29 4.37 1lbwA1 GLU 232 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.15 1lbwA1 GLU 232 HB3 -0.01 0.05 0.06 -0.04 1.99 2.06 1lbwA1 GLU 232 HG2 0.00 -0.08 -0.00 -0.04 2.34 2.22 1lbwA1 GLU 232 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1lbwA1 ARG 233 H -0.03 0.14 0.21 -0.55 8.46 8.23 1lbwA1 ARG 233 HA -0.09 0.07 0.82 -0.75 4.34 4.38 1lbwA1 ARG 233 HB2 -0.04 0.22 -0.06 -0.04 1.90 1.98 1lbwA1 ARG 233 HB3 -0.07 -0.04 -0.50 -0.04 1.80 1.14 1lbwA1 ARG 233 HG2 -0.05 -0.07 -0.39 -0.04 1.67 1.12 1lbwA1 ARG 233 HG3 -0.03 0.06 -0.02 -0.04 1.67 1.63 1lbwA1 ARG 233 HD2 -0.06 0.11 -0.16 -0.04 3.22 3.06 1lbwA1 ARG 233 HD3 -0.10 -0.17 -0.33 -0.04 3.22 2.58 1lbwA1 LEU 234 H -0.09 0.67 0.13 -0.55 8.37 8.54 1lbwA1 LEU 234 HA -0.03 0.19 0.87 -0.75 4.35 4.62 1lbwA1 LEU 234 HB2 -0.05 -0.13 -0.19 -0.04 1.64 1.23 1lbwA1 LEU 234 HB3 -0.02 0.13 -0.08 -0.04 1.64 1.62 1lbwA1 LEU 234 HG -0.10 -0.06 -0.29 -0.04 1.64 1.15 1lbwA1 LEU 234 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.66 1lbwA1 LEU 234 HD23 -0.04 0.00 -0.49 -0.04 0.89 0.33 1lbwA1 ASN 235 H -0.01 0.15 0.21 -0.55 8.53 8.33 1lbwA1 ASN 235 HA -0.03 0.20 0.75 -0.75 4.76 4.93 1lbwA1 ASN 235 HB2 -0.01 -0.15 0.16 -0.04 2.88 2.84 1lbwA1 ASN 235 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 1lbwA1 ASN 235 HD21 -0.02 0.35 -0.30 -0.04 7.03 7.02 1lbwA1 ASN 235 HD22 -0.04 0.35 0.14 -0.04 7.74 8.15 1lbwA1 ILE 236 H -0.01 0.44 0.25 -0.55 8.25 8.38 1lbwA1 ILE 236 HA 0.05 0.39 0.98 -0.75 4.18 4.84 1lbwA1 ILE 236 HB 0.19 -0.16 -0.04 -0.04 1.89 1.84 1lbwA1 ILE 236 HG12 0.04 0.15 -0.26 -0.04 1.49 1.38 1lbwA1 ILE 236 HG13 0.05 -0.10 -0.48 -0.04 1.21 0.64 1lbwA1 ILE 236 HG23 0.16 0.02 -0.28 -0.04 0.93 0.79 1lbwA1 ILE 236 HD13 0.05 -0.02 -0.20 -0.04 0.88 0.66 1lbwA1 VAL 237 H 0.07 0.57 0.08 -0.55 8.24 8.41 1lbwA1 VAL 237 HA -0.07 0.11 0.94 -0.75 4.13 4.35 1lbwA1 VAL 237 HB 0.07 0.08 0.02 -0.04 2.12 2.24 1lbwA1 VAL 237 HG13 -0.43 -0.01 -0.26 -0.04 0.97 0.23 1lbwA1 VAL 237 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.61 1lbwA1 ALA 238 H -0.10 0.71 0.27 -0.55 8.40 8.74 1lbwA1 ALA 238 HA 0.05 0.33 1.01 -0.75 4.34 4.98 1lbwA1 ALA 238 HB3 -0.12 -0.03 -0.00 -0.04 1.41 1.22 1lbwA1 ALA 239 H 0.09 0.79 0.35 -0.55 8.40 9.08 1lbwA1 ALA 239 HA -0.16 0.15 0.59 -0.75 4.34 4.17 1lbwA1 ALA 239 HB3 0.03 -0.00 -0.13 -0.04 1.41 1.27 1lbwA1 ASN 240 H 0.23 0.23 0.16 -0.55 8.53 8.61 1lbwA1 ASN 240 HA 0.16 0.16 0.63 -0.75 4.76 4.95 1lbwA1 ASN 240 HB2 0.08 0.01 0.22 -0.04 2.88 3.14 1lbwA1 ASN 240 HB3 0.14 0.28 0.18 -0.04 2.79 3.34 1lbwA1 ASN 240 HD21 0.08 0.54 -0.06 -0.04 7.03 7.55 1lbwA1 ASN 240 HD22 0.12 0.03 -0.07 -0.04 7.74 7.77 1lbwA1 GLU 241 H 0.06 0.27 0.23 -0.55 8.60 8.62 1lbwA1 GLU 241 HA 0.05 0.07 0.37 -0.75 4.29 4.02 1lbwA1 GLU 241 HB2 0.03 -0.01 0.16 -0.04 2.09 2.23 1lbwA1 GLU 241 HB3 0.02 0.01 0.06 -0.04 1.99 2.05 1lbwA1 GLU 241 HG2 0.02 0.08 0.15 -0.04 2.34 2.55 1lbwA1 GLU 241 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 1lbwA1 LYS 242 H 0.06 0.09 -0.21 -0.55 8.42 7.81 1lbwA1 LYS 242 HA 0.05 0.12 0.48 -0.75 4.32 4.22 1lbwA1 LYS 242 HB2 0.05 0.04 0.09 -0.04 1.87 2.00 1lbwA1 LYS 242 HB3 0.05 0.03 0.00 -0.04 1.79 1.83 1lbwA1 LYS 242 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.42 1lbwA1 LYS 242 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 1lbwA1 LYS 242 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 1lbwA1 LYS 242 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 1lbwA1 LYS 242 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1lbwA1 LYS 242 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1lbwA1 LEU 243 H 0.09 0.11 -0.24 -0.55 8.37 7.78 1lbwA1 LEU 243 HA 0.06 0.17 0.60 -0.75 4.35 4.43 1lbwA1 LEU 243 HB2 0.07 0.10 -0.11 -0.04 1.64 1.66 1lbwA1 LEU 243 HB3 0.09 -0.02 0.00 -0.04 1.64 1.67 1lbwA1 LEU 243 HG 0.05 -0.05 -0.28 -0.04 1.64 1.31 1lbwA1 LEU 243 HD13 0.08 -0.02 -0.42 -0.04 0.93 0.53 1lbwA1 LEU 243 HD23 0.07 0.01 -0.19 -0.04 0.89 0.73 1lbwA1 HIS 244 H 0.17 0.56 -0.22 -0.55 8.41 8.37 1lbwA1 HIS 244 HA 0.01 -0.04 0.24 -0.75 4.63 4.09 1lbwA1 HIS 244 HB2 0.03 0.16 -0.10 -0.04 3.26 3.31 1lbwA1 HIS 244 HB3 0.03 0.08 0.01 -0.04 3.20 3.27 1lbwA1 HIS 244 HD2 -0.01 0.04 -0.19 -0.04 6.97 6.77 1lbwA1 HIS 244 HE1 0.01 -0.05 -0.17 -0.04 7.75 7.50 1lbwA1 PRO 245 HA 0.11 0.04 0.31 -0.51 4.44 4.38 1lbwA1 PRO 245 HB2 0.05 0.03 -0.11 -0.04 2.28 2.21 1lbwA1 PRO 245 HB3 0.07 -0.00 0.05 -0.04 2.02 2.10 1lbwA1 PRO 245 HG2 0.06 0.14 0.02 -0.04 2.03 2.21 1lbwA1 PRO 245 HG3 0.07 0.02 0.06 -0.04 2.03 2.14 1lbwA1 PRO 245 HD2 0.12 0.02 -0.47 -0.04 3.68 3.31 1lbwA1 PRO 245 HD3 0.16 0.13 0.09 -0.04 3.65 3.98 1lbwA1 LYS 246 H 0.04 0.24 -0.52 -0.55 8.42 7.63 1lbwA1 LYS 246 HA 0.02 0.02 0.50 -0.75 4.32 4.10 1lbwA1 LYS 246 HB2 0.04 0.18 0.12 -0.04 1.87 2.17 1lbwA1 LYS 246 HB3 0.03 -0.09 -0.01 -0.04 1.79 1.67 1lbwA1 LYS 246 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 1lbwA1 LYS 246 HG3 0.04 0.05 0.04 -0.04 1.46 1.54 1lbwA1 LYS 246 HD2 0.04 0.07 0.08 -0.04 1.69 1.84 1lbwA1 LYS 246 HD3 0.03 -0.12 0.05 -0.04 1.68 1.60 1lbwA1 LYS 246 HE2 0.03 -0.08 0.03 -0.04 2.99 2.93 1lbwA1 LYS 246 HE3 0.04 0.22 0.09 -0.04 2.99 3.29 1lbwA1 LEU 247 H -0.03 0.65 -0.05 -0.55 8.37 8.39 1lbwA1 LEU 247 HA 0.01 -0.04 0.34 -0.75 4.35 3.91 1lbwA1 LEU 247 HB2 -0.20 0.15 0.04 -0.04 1.64 1.59 1lbwA1 LEU 247 HB3 -0.11 -0.06 -0.12 -0.04 1.64 1.31 1lbwA1 LEU 247 HG 0.02 0.07 -0.11 -0.04 1.64 1.57 1lbwA1 LEU 247 HD13 -0.09 -0.03 -0.20 -0.04 0.93 0.57 1lbwA1 LEU 247 HD23 0.11 -0.03 -0.10 -0.04 0.89 0.84 1lbwA1 LEU 248 H -0.11 0.53 -0.28 -0.55 8.37 7.96 1lbwA1 LEU 248 HA -0.06 0.04 0.34 -0.75 4.35 3.92 1lbwA1 LEU 248 HB2 -0.00 0.15 0.05 -0.04 1.64 1.80 1lbwA1 LEU 248 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.50 1lbwA1 LEU 248 HG -0.24 0.15 -0.14 -0.04 1.64 1.36 1lbwA1 LEU 248 HD13 0.18 -0.01 -0.20 -0.04 0.93 0.86 1lbwA1 LEU 248 HD23 -0.09 -0.00 -0.20 -0.04 0.89 0.56 1lbwA1 GLU 249 H 0.00 0.36 -0.26 -0.55 8.60 8.16 1lbwA1 GLU 249 HA 0.01 0.03 0.48 -0.75 4.29 4.05 1lbwA1 GLU 249 HB2 0.01 0.10 0.19 -0.04 2.09 2.35 1lbwA1 GLU 249 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.90 1lbwA1 GLU 249 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 1lbwA1 GLU 249 HG3 0.02 -0.00 0.03 -0.04 2.34 2.34 1lbwA1 LEU 250 H 0.02 0.50 -0.06 -0.55 8.37 8.28 1lbwA1 LEU 250 HA 0.02 0.00 0.34 -0.75 4.35 3.96 1lbwA1 LEU 250 HB2 0.03 -0.07 0.08 -0.04 1.64 1.63 1lbwA1 LEU 250 HB3 0.05 0.10 0.14 -0.04 1.64 1.88 1lbwA1 LEU 250 HG 0.23 0.05 -0.45 -0.04 1.64 1.43 1lbwA1 LEU 250 HD13 0.09 -0.01 0.05 -0.04 0.93 1.02 1lbwA1 LEU 250 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.78 1lbwA1 ILE 251 H 0.04 0.46 -0.31 -0.55 8.25 7.89 1lbwA1 ILE 251 HA 0.15 0.10 0.59 -0.75 4.18 4.26 1lbwA1 ILE 251 HB 0.09 -0.09 0.13 -0.04 1.89 1.99 1lbwA1 ILE 251 HG12 0.02 0.19 -0.18 -0.04 1.49 1.48 1lbwA1 ILE 251 HG13 0.02 -0.11 -0.06 -0.04 1.21 1.03 1lbwA1 ILE 251 HG23 0.08 0.04 -0.05 -0.04 0.93 0.96 1lbwA1 ILE 251 HD13 -0.02 0.05 -0.07 -0.04 0.88 0.79 1lbwA1 LYS 252 H 0.03 0.41 -0.67 -0.55 8.42 7.63 1lbwA1 LYS 252 HA 0.01 0.02 0.32 -0.75 4.32 3.92 1lbwA1 LYS 252 HB2 0.01 0.24 0.14 -0.04 1.87 2.21 1lbwA1 LYS 252 HB3 0.00 -0.13 0.07 -0.04 1.79 1.69 1lbwA1 LYS 252 HG2 0.01 0.16 0.11 -0.04 1.46 1.70 1lbwA1 LYS 252 HG3 0.01 -0.07 0.17 -0.04 1.46 1.53 1lbwA1 LYS 252 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 1lbwA1 LYS 252 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 1lbwA1 LYS 252 HE2 0.01 0.05 -0.03 -0.04 2.99 2.99 1lbwA1 LYS 252 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90