============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 14 0.900 2.130 0.996 10.776 -99.200 -91.000 PHE 24 1.000 1.121 -6.178 25.845 -99.200 -91.000 PHE 41 1.000 10.091 7.410 12.764 -99.200 -91.000 PHE 47 1.000 4.361 15.880 19.941 -99.200 -91.000 PHE 49 1.000 1.578 7.800 20.760 -99.200 -91.000 TYR 56 0.840 16.074 16.078 30.255 -99.200 -91.000 TRP 63 1.040 26.145 15.919 30.585 -99.200 -91.000 TRP6 63 1.020 25.233 13.860 29.871 -99.200 -91.000 TYR 64 0.840 23.549 15.300 24.514 -99.200 -91.000 PHE 70 1.000 33.417 11.597 35.069 -99.200 -91.000 TRP 82 1.040 20.910 11.344 31.529 -99.200 -91.000 TRP6 82 1.020 22.294 10.033 30.129 -99.200 -91.000 TYR 96 0.840 23.561 10.566 21.773 -99.200 -91.000 TRP 98 1.040 33.916 11.955 24.708 -99.200 -91.000 TRP6 98 1.020 33.841 9.901 23.529 -99.200 -91.000 TRP 101 1.040 30.665 19.399 18.460 -99.200 -91.000 TRP6 101 1.020 28.773 19.855 19.801 -99.200 -91.000 TYR 106 0.840 40.018 8.121 16.707 -99.200 -91.000 TYR 109 0.840 29.890 20.106 13.348 -99.200 -91.000 TYR 129 0.840 26.118 10.418 17.326 -99.200 -91.000 PHE 136 1.000 35.225 -7.018 24.760 -99.200 -91.000 TYR 138 0.840 27.594 -4.176 27.873 -99.200 -91.000 PHE 146 1.000 26.136 -2.216 22.999 -99.200 -91.000 TYR 154 0.840 24.619 15.025 9.431 -99.200 -91.000 PHE 174 1.000 9.869 10.414 29.628 -99.200 -91.000 PHE 176 1.000 11.031 11.139 17.225 -99.200 -91.000 TYR 180 0.840 13.005 16.298 15.343 -99.200 -91.000 TRP 182 1.040 22.519 15.222 19.386 -99.200 -91.000 TRP6 182 1.020 24.082 16.888 20.018 -99.200 -91.000 TYR 185 0.840 22.777 22.659 18.910 -99.200 -91.000 TYR 203 0.840 25.236 23.416 0.614 -99.200 -91.000 TRP 210 1.040 14.448 8.431 14.850 -99.200 -91.000 TRP6 210 1.020 15.638 10.390 15.431 -99.200 -91.000 HIS 216 0.900 12.376 0.503 23.401 -99.200 -91.000 TYR 218 0.840 11.245 1.146 28.448 -99.200 -91.000 HIS 221 0.900 6.173 6.801 29.463 -99.200 -91.000 PHE 222 1.000 2.399 -1.033 27.215 -99.200 -91.000 TYR 223 0.840 -0.157 7.615 30.747 -99.200 -91.000 HIS 227 0.900 -6.580 10.395 26.149 -99.200 -91.000 TRP 228 1.040 -2.890 9.389 18.663 -99.200 -91.000 TRP6 228 1.020 -2.907 7.615 17.096 -99.200 -91.000 TRP 229 1.040 -6.845 2.092 19.139 -99.200 -91.000 TRP6 229 1.020 -5.872 1.990 16.984 -99.200 -91.000 HIS 235 0.900 0.604 15.301 27.866 -99.200 -91.000 TYR 241 0.840 -5.397 6.012 30.690 -99.200 -91.000 TYR 245 0.840 -3.330 -0.896 28.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b5dA1 MET 1 HA -0.00 -0.09 0.16 -0.75 4.52 3.83 1b5dA1 MET 1 HB2 0.00 0.07 -0.06 -0.04 2.15 2.12 1b5dA1 MET 1 HB3 0.00 -0.03 0.02 -0.04 2.03 1.98 1b5dA1 MET 1 HG2 -0.00 -0.01 -0.01 -0.04 2.63 2.56 1b5dA1 MET 1 HG3 -0.00 -0.03 -0.10 -0.04 2.56 2.39 1b5dA1 MET 1 HE3 0.00 0.04 -0.19 -0.04 2.10 1.91 1b5dA1 ILE 2 H 0.00 0.07 0.05 -0.55 8.25 7.82 1b5dA1 ILE 2 HA -0.00 0.09 0.73 -0.75 4.18 4.24 1b5dA1 ILE 2 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 1b5dA1 ILE 2 HG12 0.00 -0.05 0.01 -0.04 1.49 1.41 1b5dA1 ILE 2 HG13 -0.01 0.02 0.02 -0.04 1.21 1.20 1b5dA1 ILE 2 HG23 0.01 0.03 -0.10 -0.04 0.93 0.82 1b5dA1 ILE 2 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 1b5dA1 SER 3 H -0.00 0.08 0.08 -0.55 8.46 8.08 1b5dA1 SER 3 HA 0.00 0.08 0.31 -0.75 4.49 4.13 1b5dA1 SER 3 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 1b5dA1 SER 3 HB3 0.00 -0.06 -0.07 -0.04 3.93 3.77 1b5dA1 ASP 4 H 0.01 0.13 0.09 -0.55 8.40 8.08 1b5dA1 ASP 4 HA 0.02 0.10 0.54 -0.75 4.63 4.53 1b5dA1 ASP 4 HB2 0.01 -0.03 0.21 -0.04 2.71 2.87 1b5dA1 ASP 4 HB3 0.02 0.02 0.07 -0.04 2.70 2.76 1b5dA1 SER 5 H 0.03 0.22 0.16 -0.55 8.46 8.33 1b5dA1 SER 5 HA 0.04 0.15 0.44 -0.75 4.49 4.36 1b5dA1 SER 5 HB2 0.05 -0.01 0.02 -0.04 3.95 3.97 1b5dA1 SER 5 HB3 0.09 -0.04 -0.00 -0.04 3.93 3.93 1b5dA1 MET 6 H 0.08 0.23 0.21 -0.55 8.47 8.44 1b5dA1 MET 6 HA 0.05 0.07 0.69 -0.75 4.52 4.57 1b5dA1 MET 6 HB2 0.13 0.14 0.22 -0.04 2.15 2.60 1b5dA1 MET 6 HB3 0.04 -0.02 0.07 -0.04 2.03 2.07 1b5dA1 MET 6 HG2 0.08 -0.01 0.10 -0.04 2.63 2.75 1b5dA1 MET 6 HG3 0.05 0.06 0.14 -0.04 2.56 2.78 1b5dA1 MET 6 HE3 -0.11 0.02 0.03 -0.04 2.10 1.99 1b5dA1 THR 7 H 0.01 0.05 0.22 -0.55 8.28 8.01 1b5dA1 THR 7 HA 0.06 0.34 0.93 -0.75 4.39 4.97 1b5dA1 THR 7 HB -0.03 -0.07 0.22 -0.04 4.32 4.40 1b5dA1 THR 7 HG23 0.02 0.07 -0.02 -0.04 1.22 1.24 1b5dA1 VAL 8 H -0.10 0.20 0.21 -0.55 8.24 8.00 1b5dA1 VAL 8 HA -0.49 0.09 0.44 -0.75 4.13 3.42 1b5dA1 VAL 8 HB -0.28 0.02 0.14 -0.04 2.12 1.96 1b5dA1 VAL 8 HG13 -0.60 0.06 -0.01 -0.04 0.97 0.39 1b5dA1 VAL 8 HG23 -0.22 0.02 0.10 -0.04 0.95 0.81 1b5dA1 GLU 9 H -0.15 0.10 -0.09 -0.55 8.60 7.90 1b5dA1 GLU 9 HA -0.22 0.13 0.31 -0.75 4.29 3.76 1b5dA1 GLU 9 HB2 -0.06 -0.05 0.12 -0.04 2.09 2.06 1b5dA1 GLU 9 HB3 -0.01 0.07 -0.06 -0.04 1.99 1.95 1b5dA1 GLU 9 HG2 -0.05 -0.00 0.04 -0.04 2.34 2.29 1b5dA1 GLU 9 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 1b5dA1 GLU 10 H -0.09 0.04 -0.19 -0.55 8.60 7.82 1b5dA1 GLU 10 HA -0.08 0.10 0.56 -0.75 4.29 4.12 1b5dA1 GLU 10 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 1b5dA1 GLU 10 HB3 0.05 0.07 0.07 -0.04 1.99 2.14 1b5dA1 GLU 10 HG2 -0.00 0.08 0.06 -0.04 2.34 2.43 1b5dA1 GLU 10 HG3 -0.02 -0.10 0.09 -0.04 2.34 2.27 1b5dA1 ILE 11 H -0.25 0.40 -0.18 -0.55 8.25 7.67 1b5dA1 ILE 11 HA -0.11 0.04 0.52 -0.75 4.18 3.88 1b5dA1 ILE 11 HB -0.64 0.15 0.14 -0.04 1.89 1.50 1b5dA1 ILE 11 HG12 -0.44 0.11 -0.04 -0.04 1.49 1.08 1b5dA1 ILE 11 HG13 -1.71 -0.03 -0.14 -0.04 1.21 -0.71 1b5dA1 ILE 11 HG23 -0.57 -0.02 -0.20 -0.04 0.93 0.10 1b5dA1 ILE 11 HD13 -0.30 -0.00 -0.09 -0.04 0.88 0.44 1b5dA1 ARG 12 H -0.44 0.57 -0.12 -0.55 8.46 7.91 1b5dA1 ARG 12 HA -0.51 -0.04 0.40 -0.75 4.34 3.44 1b5dA1 ARG 12 HB2 -0.66 0.24 0.20 -0.04 1.90 1.64 1b5dA1 ARG 12 HB3 -1.99 -0.01 -0.05 -0.04 1.80 -0.29 1b5dA1 ARG 12 HG2 -1.73 -0.07 -0.04 -0.04 1.67 -0.21 1b5dA1 ARG 12 HG3 -0.88 0.07 0.02 -0.04 1.67 0.83 1b5dA1 ARG 12 HD2 -0.56 -0.06 -0.02 -0.04 3.22 2.54 1b5dA1 ARG 12 HD3 -1.55 -0.00 -0.04 -0.04 3.22 1.59 1b5dA1 LEU 13 H -0.11 0.42 -0.16 -0.55 8.37 7.98 1b5dA1 LEU 13 HA 0.60 0.05 0.40 -0.75 4.35 4.64 1b5dA1 LEU 13 HB2 0.19 0.04 0.13 -0.04 1.64 1.96 1b5dA1 LEU 13 HB3 -0.16 0.12 0.20 -0.04 1.64 1.77 1b5dA1 LEU 13 HG 0.01 -0.03 -0.17 -0.04 1.64 1.41 1b5dA1 LEU 13 HD13 0.33 0.00 0.03 -0.04 0.93 1.25 1b5dA1 LEU 13 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.79 1b5dA1 HIS 14 H -0.15 0.49 -0.13 -0.55 8.41 8.07 1b5dA1 HIS 14 HA -0.01 0.05 0.49 -0.75 4.63 4.41 1b5dA1 HIS 14 HB2 -0.08 0.06 0.15 -0.04 3.26 3.35 1b5dA1 HIS 14 HB3 -0.06 -0.02 0.03 -0.04 3.20 3.11 1b5dA1 HIS 14 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 1b5dA1 HIS 14 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 1b5dA1 LEU 15 H -0.02 0.53 -0.24 -0.55 8.37 8.10 1b5dA1 LEU 15 HA -0.05 0.02 0.49 -0.75 4.35 4.06 1b5dA1 LEU 15 HB2 0.03 0.19 0.13 -0.04 1.64 1.95 1b5dA1 LEU 15 HB3 0.02 -0.11 -0.03 -0.04 1.64 1.47 1b5dA1 LEU 15 HG -0.08 0.15 -0.02 -0.04 1.64 1.64 1b5dA1 LEU 15 HD13 -0.07 -0.04 -0.16 -0.04 0.93 0.63 1b5dA1 LEU 15 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 1b5dA1 GLY 16 H 0.07 0.51 -0.18 -0.55 8.43 8.29 1b5dA1 GLY 16 HA2 -0.23 -0.02 0.43 -0.51 4.01 3.69 1b5dA1 GLY 16 HA3 0.01 0.13 0.29 -0.51 4.01 3.93 1b5dA1 LEU 17 H -0.20 0.57 -0.07 -0.55 8.37 8.12 1b5dA1 LEU 17 HA -0.49 0.04 0.52 -0.75 4.35 3.66 1b5dA1 LEU 17 HB2 -0.05 0.09 0.24 -0.04 1.64 1.88 1b5dA1 LEU 17 HB3 -0.07 0.01 0.00 -0.04 1.64 1.54 1b5dA1 LEU 17 HG 0.02 -0.01 0.03 -0.04 1.64 1.63 1b5dA1 LEU 17 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1b5dA1 LEU 17 HD23 0.09 0.03 -0.04 -0.04 0.89 0.91 1b5dA1 ALA 18 H -0.17 0.42 -0.29 -0.55 8.40 7.81 1b5dA1 ALA 18 HA -0.18 0.06 0.37 -0.75 4.34 3.83 1b5dA1 ALA 18 HB3 -0.13 0.04 0.13 -0.04 1.41 1.41 1b5dA1 LEU 19 H -0.32 0.42 -0.21 -0.55 8.37 7.71 1b5dA1 LEU 19 HA -0.42 0.01 0.52 -0.75 4.35 3.71 1b5dA1 LEU 19 HB2 -0.40 -0.02 0.09 -0.04 1.64 1.26 1b5dA1 LEU 19 HB3 -0.39 0.14 0.10 -0.04 1.64 1.44 1b5dA1 LEU 19 HG -0.30 0.05 -0.18 -0.04 1.64 1.17 1b5dA1 LEU 19 HD13 -0.87 -0.02 -0.00 -0.04 0.93 -0.00 1b5dA1 LEU 19 HD23 -0.48 -0.02 -0.06 -0.04 0.89 0.28 1b5dA1 LYS 20 H -0.48 0.52 -0.17 -0.55 8.42 7.74 1b5dA1 LYS 20 HA -0.23 -0.01 0.38 -0.75 4.32 3.70 1b5dA1 LYS 20 HB2 -0.77 0.03 0.14 -0.04 1.87 1.23 1b5dA1 LYS 20 HB3 -0.41 0.15 0.22 -0.04 1.79 1.71 1b5dA1 LYS 20 HG2 -0.10 0.01 -0.13 -0.04 1.46 1.19 1b5dA1 LYS 20 HG3 -0.07 -0.05 0.05 -0.04 1.46 1.35 1b5dA1 LYS 20 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.61 1b5dA1 LYS 20 HD3 -0.07 0.01 0.00 -0.04 1.68 1.58 1b5dA1 LYS 20 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1b5dA1 LYS 20 HE3 0.18 -0.01 -0.00 -0.04 2.99 3.11 1b5dA1 GLU 21 H -0.26 0.32 -0.38 -0.55 8.60 7.73 1b5dA1 GLU 21 HA -0.14 0.13 0.50 -0.75 4.29 4.03 1b5dA1 GLU 21 HB2 -0.18 0.08 0.11 -0.04 2.09 2.06 1b5dA1 GLU 21 HB3 -0.14 -0.04 0.11 -0.04 1.99 1.88 1b5dA1 GLU 21 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.21 1b5dA1 GLU 21 HG3 -0.11 -0.03 -0.11 -0.04 2.34 2.05 1b5dA1 LYS 22 H -0.36 0.37 -0.58 -0.55 8.42 7.30 1b5dA1 LYS 22 HA -1.20 -0.01 0.29 -0.75 4.32 2.64 1b5dA1 LYS 22 HB2 -0.21 0.16 -0.11 -0.04 1.87 1.67 1b5dA1 LYS 22 HB3 -0.33 -0.10 0.28 -0.04 1.79 1.60 1b5dA1 LYS 22 HG2 0.10 -0.07 0.02 -0.04 1.46 1.47 1b5dA1 LYS 22 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 1b5dA1 LYS 22 HD2 -0.10 0.21 -0.18 -0.04 1.69 1.57 1b5dA1 LYS 22 HD3 -0.06 -0.01 -0.15 -0.04 1.68 1.43 1b5dA1 LYS 22 HE2 0.11 -0.05 -0.00 -0.04 2.99 3.01 1b5dA1 LYS 22 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1b5dA1 ASP 23 H -0.46 0.53 -0.11 -0.55 8.40 7.81 1b5dA1 ASP 23 HA -0.22 0.11 0.57 -0.75 4.63 4.35 1b5dA1 ASP 23 HB2 -0.19 0.02 0.10 -0.04 2.71 2.60 1b5dA1 ASP 23 HB3 -0.19 -0.10 0.25 -0.04 2.70 2.63 1b5dA1 PHE 24 H -0.20 0.43 0.12 -0.55 8.34 8.13 1b5dA1 PHE 24 HA 0.00 0.26 0.68 -0.75 4.62 4.81 1b5dA1 PHE 24 HB2 0.02 0.04 0.05 -0.04 3.15 3.22 1b5dA1 PHE 24 HB3 0.06 -0.12 -0.01 -0.04 3.06 2.96 1b5dA1 PHE 24 HD2 0.02 0.06 -0.16 -0.04 7.28 7.15 1b5dA1 PHE 24 HE2 -0.34 -0.02 -0.05 -0.04 7.38 6.92 1b5dA1 PHE 24 HZ -0.04 0.02 -0.01 -0.04 7.32 7.25 1b5dA1 VAL 25 H 0.19 0.56 0.40 -0.55 8.24 8.84 1b5dA1 VAL 25 HA 0.05 0.16 0.78 -0.75 4.13 4.37 1b5dA1 VAL 25 HB 0.01 -0.08 -0.04 -0.04 2.12 1.97 1b5dA1 VAL 25 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1b5dA1 VAL 25 HG23 0.01 0.03 -0.23 -0.04 0.95 0.72 1b5dA1 VAL 26 H 0.02 0.19 0.08 -0.55 8.24 7.98 1b5dA1 VAL 26 HA 0.01 0.10 0.53 -0.75 4.13 4.01 1b5dA1 VAL 26 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 1b5dA1 VAL 26 HG13 0.00 0.07 -0.19 -0.04 0.97 0.82 1b5dA1 VAL 26 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.87 1b5dA1 ASP 27 H -0.01 0.74 0.34 -0.55 8.40 8.92 1b5dA1 ASP 27 HA -0.06 0.08 0.44 -0.75 4.63 4.34 1b5dA1 ASP 27 HB2 -0.02 0.06 0.03 -0.04 2.71 2.75 1b5dA1 ASP 27 HB3 0.07 -0.12 0.08 -0.04 2.70 2.68 1b5dA1 LYS 28 H -0.01 0.12 0.14 -0.55 8.42 8.13 1b5dA1 LYS 28 HA -0.00 0.19 0.44 -0.75 4.32 4.19 1b5dA1 LYS 28 HB2 0.01 0.08 0.09 -0.04 1.87 2.01 1b5dA1 LYS 28 HB3 -0.01 0.03 0.12 -0.04 1.79 1.88 1b5dA1 LYS 28 HG2 0.03 -0.12 0.09 -0.04 1.46 1.41 1b5dA1 LYS 28 HG3 0.03 0.04 -0.13 -0.04 1.46 1.36 1b5dA1 LYS 28 HD2 0.02 0.07 -0.02 -0.04 1.69 1.72 1b5dA1 LYS 28 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1b5dA1 LYS 28 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1b5dA1 LYS 28 HE3 0.05 0.06 -0.03 -0.04 2.99 3.04 1b5dA1 THR 29 H 0.04 -0.03 -0.23 -0.55 8.28 7.51 1b5dA1 THR 29 HA 0.01 0.21 0.54 -0.75 4.39 4.39 1b5dA1 THR 29 HB -0.01 0.06 0.10 -0.04 4.32 4.44 1b5dA1 THR 29 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1b5dA1 GLY 30 H 0.01 0.43 -0.60 -0.55 8.43 7.72 1b5dA1 GLY 30 HA2 0.00 0.10 0.22 -0.51 4.01 3.81 1b5dA1 GLY 30 HA3 -0.00 0.16 0.63 -0.51 4.01 4.29 1b5dA1 VAL 31 H 0.02 -0.09 -0.26 -0.55 8.24 7.36 1b5dA1 VAL 31 HA -0.03 0.20 0.58 -0.75 4.13 4.12 1b5dA1 VAL 31 HB -0.01 0.06 -0.01 -0.04 2.12 2.11 1b5dA1 VAL 31 HG13 0.11 -0.00 -0.08 -0.04 0.97 0.96 1b5dA1 VAL 31 HG23 -0.08 -0.01 0.10 -0.04 0.95 0.92 1b5dA1 LYS 32 H -0.09 0.10 0.20 -0.55 8.42 8.08 1b5dA1 LYS 32 HA 0.00 0.24 0.73 -0.75 4.32 4.54 1b5dA1 LYS 32 HB2 -0.16 -0.09 0.10 -0.04 1.87 1.68 1b5dA1 LYS 32 HB3 -0.10 0.06 -0.02 -0.04 1.79 1.68 1b5dA1 LYS 32 HG2 -0.04 0.05 -0.08 -0.04 1.46 1.36 1b5dA1 LYS 32 HG3 -0.09 -0.01 0.03 -0.04 1.46 1.35 1b5dA1 LYS 32 HD2 -0.56 0.02 -0.04 -0.04 1.69 1.08 1b5dA1 LYS 32 HD3 -0.13 0.05 -0.02 -0.04 1.68 1.54 1b5dA1 LYS 32 HE2 -0.43 -0.07 -0.02 -0.04 2.99 2.42 1b5dA1 LYS 32 HE3 -0.56 0.05 -0.01 -0.04 2.99 2.43 1b5dA1 THR 33 H 0.12 0.49 0.40 -0.55 8.28 8.74 1b5dA1 THR 33 HA 0.15 0.14 0.94 -0.75 4.39 4.87 1b5dA1 THR 33 HB -0.05 0.08 0.04 -0.04 4.32 4.35 1b5dA1 THR 33 HG23 -0.28 -0.05 -0.22 -0.04 1.22 0.63 1b5dA1 ILE 34 H 0.39 0.22 0.25 -0.55 8.25 8.55 1b5dA1 ILE 34 HA 0.09 0.43 0.75 -0.75 4.18 4.69 1b5dA1 ILE 34 HB -0.07 0.02 0.07 -0.04 1.89 1.87 1b5dA1 ILE 34 HG12 0.18 -0.04 0.07 -0.04 1.49 1.66 1b5dA1 ILE 34 HG13 0.05 -0.13 -0.10 -0.04 1.21 0.99 1b5dA1 ILE 34 HG23 -0.14 0.03 -0.19 -0.04 0.93 0.59 1b5dA1 ILE 34 HD13 -0.18 0.02 -0.02 -0.04 0.88 0.66 1b5dA1 GLU 35 H -0.01 0.34 0.13 -0.55 8.60 8.52 1b5dA1 GLU 35 HA 0.05 0.23 0.92 -0.75 4.29 4.74 1b5dA1 GLU 35 HB2 0.04 -0.02 -0.60 -0.04 2.09 1.46 1b5dA1 GLU 35 HB3 0.01 0.06 -0.17 -0.04 1.99 1.85 1b5dA1 GLU 35 HG2 0.02 0.01 -0.45 -0.04 2.34 1.88 1b5dA1 GLU 35 HG3 0.07 -0.07 -0.26 -0.04 2.34 2.04 1b5dA1 ILE 36 H 0.02 0.66 0.33 -0.55 8.25 8.71 1b5dA1 ILE 36 HA -0.02 0.20 0.69 -0.75 4.18 4.29 1b5dA1 ILE 36 HB -0.01 -0.10 0.12 -0.04 1.89 1.86 1b5dA1 ILE 36 HG12 -0.04 0.10 -0.02 -0.04 1.49 1.48 1b5dA1 ILE 36 HG13 -0.03 -0.09 -0.25 -0.04 1.21 0.80 1b5dA1 ILE 36 HG23 -0.06 0.03 -0.08 -0.04 0.93 0.79 1b5dA1 ILE 36 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.69 1b5dA1 ILE 37 H -0.02 0.21 0.08 -0.55 8.25 7.97 1b5dA1 ILE 37 HA 0.01 0.33 0.99 -0.75 4.18 4.75 1b5dA1 ILE 37 HB -0.02 -0.01 0.11 -0.04 1.89 1.93 1b5dA1 ILE 37 HG12 -0.01 -0.07 -0.15 -0.04 1.49 1.22 1b5dA1 ILE 37 HG13 -0.02 0.02 -0.03 -0.04 1.21 1.14 1b5dA1 ILE 37 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.83 1b5dA1 ILE 37 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 1b5dA1 GLY 38 H 0.01 0.65 0.42 -0.55 8.43 8.96 1b5dA1 GLY 38 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1b5dA1 GLY 38 HA3 -0.00 0.01 0.45 -0.51 4.01 3.96 1b5dA1 ALA 39 H 0.06 0.22 -0.15 -0.55 8.40 7.99 1b5dA1 ALA 39 HA 0.07 0.06 0.42 -0.75 4.34 4.14 1b5dA1 ALA 39 HB3 0.19 -0.04 -0.07 -0.04 1.41 1.46 1b5dA1 SER 40 H 0.15 0.21 0.14 -0.55 8.46 8.42 1b5dA1 SER 40 HA 0.09 0.38 0.83 -0.75 4.49 5.03 1b5dA1 SER 40 HB2 0.03 0.08 -0.13 -0.04 3.95 3.88 1b5dA1 SER 40 HB3 0.05 -0.03 0.10 -0.04 3.93 4.01 1b5dA1 PHE 41 H -0.11 0.61 0.26 -0.55 8.34 8.55 1b5dA1 PHE 41 HA 0.02 0.07 0.54 -0.75 4.62 4.50 1b5dA1 PHE 41 HB2 -0.04 0.08 -0.28 -0.04 3.15 2.87 1b5dA1 PHE 41 HB3 -0.01 0.02 -0.22 -0.04 3.06 2.80 1b5dA1 PHE 41 HD2 -0.04 0.04 -0.47 -0.04 7.28 6.76 1b5dA1 PHE 41 HE2 -0.27 -0.02 -0.20 -0.04 7.38 6.85 1b5dA1 PHE 41 HZ -0.52 -0.04 -0.17 -0.04 7.32 6.55 1b5dA1 VAL 42 H 0.15 0.62 0.22 -0.55 8.24 8.68 1b5dA1 VAL 42 HA 0.06 0.19 0.94 -0.75 4.13 4.56 1b5dA1 VAL 42 HB 0.08 -0.06 0.16 -0.04 2.12 2.26 1b5dA1 VAL 42 HG13 0.07 0.00 -0.16 -0.04 0.97 0.84 1b5dA1 VAL 42 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 1b5dA1 ALA 43 H 0.11 0.69 0.26 -0.55 8.40 8.91 1b5dA1 ALA 43 HA 0.15 -0.01 0.66 -0.75 4.34 4.39 1b5dA1 ALA 43 HB3 0.17 0.02 0.13 -0.04 1.41 1.69 1b5dA1 ASP 44 H 0.03 0.27 0.07 -0.55 8.40 8.22 1b5dA1 ASP 44 HA 0.03 0.21 0.68 -0.75 4.63 4.80 1b5dA1 ASP 44 HB2 0.01 0.05 0.16 -0.04 2.71 2.89 1b5dA1 ASP 44 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 1b5dA1 GLU 45 H -0.15 0.13 -0.12 -0.55 8.60 7.91 1b5dA1 GLU 45 HA -0.12 0.21 0.48 -0.75 4.29 4.11 1b5dA1 GLU 45 HB2 -0.35 -0.05 0.08 -0.04 2.09 1.73 1b5dA1 GLU 45 HB3 -0.40 0.04 0.11 -0.04 1.99 1.70 1b5dA1 GLU 45 HG2 -0.12 0.15 0.14 -0.04 2.34 2.47 1b5dA1 GLU 45 HG3 -0.15 -0.17 -0.28 -0.04 2.34 1.71 1b5dA1 PRO 46 HA -0.85 0.14 0.37 -0.51 4.44 3.58 1b5dA1 PRO 46 HB2 0.16 -0.02 0.05 -0.04 2.28 2.43 1b5dA1 PRO 46 HB3 0.11 0.05 0.02 -0.04 2.02 2.16 1b5dA1 PRO 46 HG2 0.42 0.01 -0.05 -0.04 2.03 2.37 1b5dA1 PRO 46 HG3 0.16 0.05 0.02 -0.04 2.03 2.22 1b5dA1 PRO 46 HD2 0.01 0.11 0.17 -0.04 3.68 3.94 1b5dA1 PRO 46 HD3 -0.01 0.18 0.08 -0.04 3.65 3.87 1b5dA1 PHE 47 H -0.33 0.25 -0.35 -0.55 8.34 7.36 1b5dA1 PHE 47 HA 0.22 0.05 0.29 -0.75 4.62 4.44 1b5dA1 PHE 47 HB2 0.02 0.03 -0.07 -0.04 3.15 3.09 1b5dA1 PHE 47 HB3 0.03 0.06 -0.22 -0.04 3.06 2.89 1b5dA1 PHE 47 HD2 -0.03 -0.06 -0.46 -0.04 7.28 6.69 1b5dA1 PHE 47 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.21 1b5dA1 PHE 47 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 1b5dA1 ILE 48 H -0.03 0.17 0.08 -0.55 8.25 7.93 1b5dA1 ILE 48 HA -0.77 0.19 0.93 -0.75 4.18 3.77 1b5dA1 ILE 48 HB -0.42 -0.00 0.11 -0.04 1.89 1.54 1b5dA1 ILE 48 HG12 -0.88 0.02 -0.12 -0.04 1.49 0.47 1b5dA1 ILE 48 HG13 -0.90 -0.07 -0.30 -0.04 1.21 -0.10 1b5dA1 ILE 48 HG23 -1.04 0.00 -0.15 -0.04 0.93 -0.29 1b5dA1 ILE 48 HD13 -0.85 0.00 -0.08 -0.04 0.88 -0.09 1b5dA1 PHE 49 H -0.07 0.16 0.17 -0.55 8.34 8.04 1b5dA1 PHE 49 HA 0.07 0.32 0.80 -0.75 4.62 5.05 1b5dA1 PHE 49 HB2 -0.13 -0.14 -0.04 -0.04 3.15 2.79 1b5dA1 PHE 49 HB3 -0.06 0.01 0.02 -0.04 3.06 2.99 1b5dA1 PHE 49 HD2 -0.13 -0.01 -0.04 -0.04 7.28 7.05 1b5dA1 PHE 49 HE2 -0.67 0.01 -0.09 -0.04 7.38 6.59 1b5dA1 PHE 49 HZ -0.68 0.08 -0.03 -0.04 7.32 6.66 1b5dA1 GLY 50 H 0.31 0.70 0.33 -0.55 8.43 9.22 1b5dA1 GLY 50 HA2 0.25 -0.04 0.40 -0.51 4.01 4.10 1b5dA1 GLY 50 HA3 0.07 0.12 0.83 -0.51 4.01 4.51 1b5dA1 ALA 51 H -0.07 0.12 0.15 -0.55 8.40 8.05 1b5dA1 ALA 51 HA -0.43 0.21 0.82 -0.75 4.34 4.18 1b5dA1 ALA 51 HB3 -0.54 0.01 -0.04 -0.04 1.41 0.80 1b5dA1 LEU 52 H -0.29 0.18 0.09 -0.55 8.37 7.80 1b5dA1 LEU 52 HA -0.02 0.10 0.61 -0.75 4.35 4.28 1b5dA1 LEU 52 HB2 -0.12 0.01 0.16 -0.04 1.64 1.65 1b5dA1 LEU 52 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.54 1b5dA1 LEU 52 HG -0.32 -0.00 -0.12 -0.04 1.64 1.16 1b5dA1 LEU 52 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1b5dA1 LEU 52 HD23 0.11 0.02 -0.08 -0.04 0.89 0.90 1b5dA1 ASN 53 H 0.06 0.23 0.13 -0.55 8.53 8.41 1b5dA1 ASN 53 HA 0.03 0.21 0.89 -0.75 4.76 5.13 1b5dA1 ASN 53 HB2 0.04 0.11 0.03 -0.04 2.88 3.02 1b5dA1 ASN 53 HB3 0.11 0.00 0.25 -0.04 2.79 3.11 1b5dA1 ASN 53 HD21 0.07 0.07 0.04 -0.04 7.03 7.17 1b5dA1 ASN 53 HD22 0.03 0.06 0.07 -0.04 7.74 7.86 1b5dA1 ASP 54 H 0.04 0.32 -0.05 -0.55 8.40 8.16 1b5dA1 ASP 54 HA 0.06 0.07 0.23 -0.75 4.63 4.24 1b5dA1 ASP 54 HB2 0.04 0.03 0.04 -0.04 2.71 2.78 1b5dA1 ASP 54 HB3 0.05 0.07 0.06 -0.04 2.70 2.83 1b5dA1 GLU 55 H 0.05 0.04 -0.33 -0.55 8.60 7.81 1b5dA1 GLU 55 HA 0.02 0.13 0.44 -0.75 4.29 4.12 1b5dA1 GLU 55 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 1b5dA1 GLU 55 HB3 0.05 -0.07 0.07 -0.04 1.99 2.00 1b5dA1 GLU 55 HG2 0.02 0.02 -0.09 -0.04 2.34 2.25 1b5dA1 GLU 55 HG3 0.02 0.05 -0.02 -0.04 2.34 2.35 1b5dA1 TYR 56 H 0.14 0.15 -0.08 -0.55 8.29 7.94 1b5dA1 TYR 56 HA -0.02 0.13 0.46 -0.75 4.56 4.37 1b5dA1 TYR 56 HB2 -0.03 0.00 0.13 -0.04 3.06 3.12 1b5dA1 TYR 56 HB3 -0.00 0.05 0.20 -0.04 2.98 3.18 1b5dA1 TYR 56 HD2 -0.01 0.03 -0.00 -0.04 7.15 7.12 1b5dA1 TYR 56 HE2 0.03 0.04 -0.00 -0.04 6.85 6.88 1b5dA1 ILE 57 H 0.06 0.37 -0.04 -0.55 8.25 8.09 1b5dA1 ILE 57 HA -0.14 0.00 0.39 -0.75 4.18 3.67 1b5dA1 ILE 57 HB 0.06 0.05 0.10 -0.04 1.89 2.06 1b5dA1 ILE 57 HG12 0.16 0.01 0.08 -0.04 1.49 1.70 1b5dA1 ILE 57 HG13 0.19 -0.06 0.06 -0.04 1.21 1.35 1b5dA1 ILE 57 HG23 0.09 0.01 -0.09 -0.04 0.93 0.90 1b5dA1 ILE 57 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 1b5dA1 GLN 58 H -0.05 0.41 -0.36 -0.55 8.47 7.93 1b5dA1 GLN 58 HA -0.03 0.02 0.43 -0.75 4.36 4.02 1b5dA1 GLN 58 HB2 0.00 0.05 0.13 -0.04 2.15 2.30 1b5dA1 GLN 58 HB3 -0.02 0.11 0.15 -0.04 2.02 2.22 1b5dA1 GLN 58 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 1b5dA1 GLN 58 HG3 -0.01 0.01 -0.09 -0.04 2.39 2.25 1b5dA1 GLN 58 HE21 0.04 0.01 0.00 -0.04 6.97 6.98 1b5dA1 GLN 58 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1b5dA1 ARG 59 H -0.16 0.39 -0.05 -0.55 8.46 8.08 1b5dA1 ARG 59 HA -0.10 0.04 0.51 -0.75 4.34 4.04 1b5dA1 ARG 59 HB2 -0.29 0.07 0.22 -0.04 1.90 1.86 1b5dA1 ARG 59 HB3 -0.16 0.08 0.09 -0.04 1.80 1.77 1b5dA1 ARG 59 HG2 -0.06 -0.03 0.02 -0.04 1.67 1.56 1b5dA1 ARG 59 HG3 -0.07 0.08 0.13 -0.04 1.67 1.76 1b5dA1 ARG 59 HD2 -0.01 -0.08 -0.05 -0.04 3.22 3.04 1b5dA1 ARG 59 HD3 -0.00 -0.11 -0.03 -0.04 3.22 3.05 1b5dA1 GLU 60 H -0.42 0.46 -0.16 -0.55 8.60 7.93 1b5dA1 GLU 60 HA -0.27 0.06 0.47 -0.75 4.29 3.80 1b5dA1 GLU 60 HB2 -0.66 0.03 0.08 -0.04 2.09 1.50 1b5dA1 GLU 60 HB3 -0.34 0.09 0.12 -0.04 1.99 1.82 1b5dA1 GLU 60 HG2 -0.89 -0.04 -0.02 -0.04 2.34 1.34 1b5dA1 GLU 60 HG3 -0.14 0.01 0.07 -0.04 2.34 2.23 1b5dA1 LEU 61 H -0.16 0.60 -0.02 -0.55 8.37 8.24 1b5dA1 LEU 61 HA -0.02 -0.04 0.49 -0.75 4.35 4.03 1b5dA1 LEU 61 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.69 1b5dA1 LEU 61 HB3 -0.04 0.15 0.19 -0.04 1.64 1.90 1b5dA1 LEU 61 HG -0.02 -0.01 -0.28 -0.04 1.64 1.28 1b5dA1 LEU 61 HD13 -0.44 -0.02 0.01 -0.04 0.93 0.45 1b5dA1 LEU 61 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1b5dA1 GLU 62 H -0.04 0.49 -0.20 -0.55 8.60 8.30 1b5dA1 GLU 62 HA 0.05 0.02 0.43 -0.75 4.29 4.04 1b5dA1 GLU 62 HB2 -0.01 0.14 0.22 -0.04 2.09 2.40 1b5dA1 GLU 62 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 1b5dA1 GLU 62 HG2 -0.00 0.08 0.07 -0.04 2.34 2.44 1b5dA1 GLU 62 HG3 0.00 -0.03 0.03 -0.04 2.34 2.31 1b5dA1 TRP 63 H 0.09 0.40 -0.14 -0.55 7.97 7.77 1b5dA1 TRP 63 HA -0.07 0.11 0.49 -0.75 4.62 4.39 1b5dA1 TRP 63 HB2 -0.22 0.09 0.19 -0.04 3.23 3.25 1b5dA1 TRP 63 HB3 -0.37 0.07 0.20 -0.04 3.23 3.09 1b5dA1 TRP 63 HD1 -0.10 0.09 -0.29 -0.04 7.22 6.89 1b5dA1 TRP 63 HE1 -0.15 0.19 -0.21 -0.04 10.20 9.99 1b5dA1 TRP 63 HE3 -0.57 0.03 0.01 -0.04 7.59 7.02 1b5dA1 TRP 63 HZ2 -0.46 -0.05 -0.45 -0.04 7.44 6.45 1b5dA1 TRP 63 HZ3 -0.73 -0.01 -0.03 -0.04 7.13 6.32 1b5dA1 TRP 63 HH2 -1.39 -0.06 -0.23 -0.04 7.19 5.47 1b5dA1 TYR 64 H -0.04 0.59 -0.11 -0.55 8.29 8.18 1b5dA1 TYR 64 HA -0.41 -0.17 0.41 -0.75 4.56 3.64 1b5dA1 TYR 64 HB2 -0.06 0.24 0.24 -0.04 3.06 3.43 1b5dA1 TYR 64 HB3 -0.33 -0.05 0.05 -0.04 2.98 2.60 1b5dA1 TYR 64 HD2 -0.78 0.03 -0.03 -0.04 7.15 6.33 1b5dA1 TYR 64 HE2 -0.36 0.08 0.04 -0.04 6.85 6.56 1b5dA1 LYS 65 H 0.22 0.55 -0.19 -0.55 8.42 8.45 1b5dA1 LYS 65 HA 0.36 -0.01 0.25 -0.75 4.32 4.17 1b5dA1 LYS 65 HB2 0.10 0.12 0.19 -0.04 1.87 2.24 1b5dA1 LYS 65 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.75 1b5dA1 LYS 65 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 1b5dA1 LYS 65 HG3 0.34 -0.07 0.02 -0.04 1.46 1.72 1b5dA1 LYS 65 HD2 0.08 -0.06 -0.07 -0.04 1.69 1.59 1b5dA1 LYS 65 HD3 0.07 0.01 -0.09 -0.04 1.68 1.63 1b5dA1 LYS 65 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 1b5dA1 LYS 65 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.96 1b5dA1 SER 66 H 0.08 0.42 -0.21 -0.55 8.46 8.20 1b5dA1 SER 66 HA 0.04 0.06 0.49 -0.75 4.49 4.32 1b5dA1 SER 66 HB2 0.07 -0.05 0.12 -0.04 3.95 4.04 1b5dA1 SER 66 HB3 0.08 0.12 0.15 -0.04 3.93 4.24 1b5dA1 LYS 67 H 0.02 0.39 -0.44 -0.55 8.42 7.83 1b5dA1 LYS 67 HA 0.03 -0.16 0.22 -0.75 4.32 3.65 1b5dA1 LYS 67 HB2 0.12 0.24 -0.09 -0.04 1.87 2.10 1b5dA1 LYS 67 HB3 0.21 -0.15 0.12 -0.04 1.79 1.93 1b5dA1 LYS 67 HG2 0.30 -0.08 -0.43 -0.04 1.46 1.20 1b5dA1 LYS 67 HG3 0.18 0.27 -0.39 -0.04 1.46 1.47 1b5dA1 LYS 67 HD2 0.08 -0.11 -0.12 -0.04 1.69 1.50 1b5dA1 LYS 67 HD3 0.23 -0.09 -0.33 -0.04 1.68 1.45 1b5dA1 LYS 67 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.88 1b5dA1 LYS 67 HE3 0.04 0.04 -0.09 -0.04 2.99 2.94 1b5dA1 SER 68 H -0.14 0.15 -0.39 -0.55 8.46 7.53 1b5dA1 SER 68 HA 0.07 0.08 0.47 -0.75 4.49 4.35 1b5dA1 SER 68 HB2 0.12 0.11 0.00 -0.04 3.95 4.13 1b5dA1 SER 68 HB3 0.14 0.05 0.02 -0.04 3.93 4.10 1b5dA1 LEU 69 H 0.04 0.17 0.17 -0.55 8.37 8.20 1b5dA1 LEU 69 HA -0.31 0.13 0.60 -0.75 4.35 4.02 1b5dA1 LEU 69 HB2 -0.41 -0.01 0.14 -0.04 1.64 1.32 1b5dA1 LEU 69 HB3 -0.48 0.12 0.24 -0.04 1.64 1.47 1b5dA1 LEU 69 HG -0.48 0.07 -0.04 -0.04 1.64 1.16 1b5dA1 LEU 69 HD13 -0.89 0.01 0.05 -0.04 0.93 0.06 1b5dA1 LEU 69 HD23 -0.80 0.02 -0.08 -0.04 0.89 -0.00 1b5dA1 PHE 70 H 0.30 0.10 -0.36 -0.55 8.34 7.83 1b5dA1 PHE 70 HA 0.06 0.37 1.00 -0.75 4.62 5.30 1b5dA1 PHE 70 HB2 0.06 -0.04 0.07 -0.04 3.15 3.20 1b5dA1 PHE 70 HB3 0.03 0.01 0.02 -0.04 3.06 3.09 1b5dA1 PHE 70 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 1b5dA1 PHE 70 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 1b5dA1 PHE 70 HZ -0.02 0.01 -0.06 -0.04 7.32 7.22 1b5dA1 VAL 71 H 0.07 0.67 0.23 -0.55 8.24 8.66 1b5dA1 VAL 71 HA -0.45 0.07 0.28 -0.75 4.13 3.27 1b5dA1 VAL 71 HB -0.26 -0.06 -0.03 -0.04 2.12 1.73 1b5dA1 VAL 71 HG13 -0.05 0.06 -0.11 -0.04 0.97 0.83 1b5dA1 VAL 71 HG23 0.02 0.07 -0.09 -0.04 0.95 0.90 1b5dA1 LYS 72 H 0.06 0.10 -0.25 -0.55 8.42 7.78 1b5dA1 LYS 72 HA -0.08 0.10 0.42 -0.75 4.32 4.01 1b5dA1 LYS 72 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 1b5dA1 LYS 72 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.77 1b5dA1 LYS 72 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 1b5dA1 LYS 72 HG3 -0.02 -0.00 0.09 -0.04 1.46 1.48 1b5dA1 LYS 72 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.65 1b5dA1 LYS 72 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1b5dA1 LYS 72 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1b5dA1 LYS 72 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1b5dA1 ASP 73 H 0.07 0.24 -0.48 -0.55 8.40 7.69 1b5dA1 ASP 73 HA 0.03 0.10 0.31 -0.75 4.63 4.31 1b5dA1 ASP 73 HB2 0.36 0.16 0.01 -0.04 2.71 3.20 1b5dA1 ASP 73 HB3 0.23 -0.02 0.05 -0.04 2.70 2.92 1b5dA1 ILE 74 H -0.47 0.27 -0.52 -0.55 8.25 6.98 1b5dA1 ILE 74 HA -0.43 0.00 0.59 -0.75 4.18 3.59 1b5dA1 ILE 74 HB -0.50 0.08 0.02 -0.04 1.89 1.45 1b5dA1 ILE 74 HG12 -2.45 -0.06 0.01 -0.04 1.49 -1.05 1b5dA1 ILE 74 HG13 -1.82 0.06 0.06 -0.04 1.21 -0.54 1b5dA1 ILE 74 HG23 -0.34 0.02 -0.16 -0.04 0.93 0.41 1b5dA1 ILE 74 HD13 -1.61 -0.04 0.01 -0.04 0.88 -0.81 1b5dA1 PRO 75 HA -0.04 0.02 0.39 -0.51 4.44 4.30 1b5dA1 PRO 75 HB2 -0.06 -0.07 0.09 -0.04 2.28 2.20 1b5dA1 PRO 75 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.04 1b5dA1 PRO 75 HG2 -0.03 -0.03 0.17 -0.04 2.03 2.10 1b5dA1 PRO 75 HG3 0.00 0.08 0.08 -0.04 2.03 2.14 1b5dA1 PRO 75 HD2 -0.12 0.12 0.24 -0.04 3.68 3.88 1b5dA1 PRO 75 HD3 -0.01 0.16 0.30 -0.04 3.65 4.05 1b5dA1 GLY 76 H -0.04 0.08 0.16 -0.55 8.43 8.08 1b5dA1 GLY 76 HA2 -0.03 -0.03 0.30 -0.51 4.01 3.74 1b5dA1 GLY 76 HA3 -0.03 0.01 0.36 -0.51 4.01 3.84 1b5dA1 GLU 77 H -0.02 0.03 0.13 -0.55 8.60 8.19 1b5dA1 GLU 77 HA -0.03 0.09 0.62 -0.75 4.29 4.21 1b5dA1 GLU 77 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.10 1b5dA1 GLU 77 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.98 1b5dA1 GLU 77 HG2 -0.02 -0.00 -0.31 -0.04 2.34 1.97 1b5dA1 GLU 77 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 1b5dA1 THR 78 H -0.05 0.12 0.12 -0.55 8.28 7.92 1b5dA1 THR 78 HA -0.09 0.14 0.39 -0.75 4.39 4.07 1b5dA1 THR 78 HB -0.04 -0.09 0.05 -0.04 4.32 4.19 1b5dA1 THR 78 HG23 -0.07 0.01 -0.17 -0.04 1.22 0.95 1b5dA1 PRO 79 HA -0.03 0.05 0.52 -0.51 4.44 4.47 1b5dA1 PRO 79 HB2 0.10 -0.16 0.07 -0.04 2.28 2.26 1b5dA1 PRO 79 HB3 -0.12 -0.01 0.13 -0.04 2.02 1.98 1b5dA1 PRO 79 HG2 0.43 0.01 0.08 -0.04 2.03 2.51 1b5dA1 PRO 79 HG3 0.14 0.09 0.11 -0.04 2.03 2.34 1b5dA1 PRO 79 HD2 0.06 0.06 0.19 -0.04 3.68 3.94 1b5dA1 PRO 79 HD3 0.02 0.38 0.24 -0.04 3.65 4.25 1b5dA1 LYS 80 H -0.05 0.17 0.19 -0.55 8.42 8.18 1b5dA1 LYS 80 HA -0.01 0.17 0.43 -0.75 4.32 4.16 1b5dA1 LYS 80 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 1b5dA1 LYS 80 HB3 -0.03 0.07 0.16 -0.04 1.79 1.94 1b5dA1 LYS 80 HG2 -0.07 -0.08 0.09 -0.04 1.46 1.36 1b5dA1 LYS 80 HG3 -0.07 0.01 -0.21 -0.04 1.46 1.15 1b5dA1 LYS 80 HD2 -0.04 0.05 -0.01 -0.04 1.69 1.66 1b5dA1 LYS 80 HD3 -0.04 0.03 0.03 -0.04 1.68 1.66 1b5dA1 LYS 80 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.83 1b5dA1 LYS 80 HE3 -0.04 0.05 -0.00 -0.04 2.99 2.95 1b5dA1 ILE 81 H -0.11 0.06 -0.18 -0.55 8.25 7.47 1b5dA1 ILE 81 HA -0.13 0.11 0.37 -0.75 4.18 3.78 1b5dA1 ILE 81 HB -0.30 0.04 0.03 -0.04 1.89 1.62 1b5dA1 ILE 81 HG12 -0.23 -0.09 -0.00 -0.04 1.49 1.13 1b5dA1 ILE 81 HG13 -0.48 0.11 -0.15 -0.04 1.21 0.65 1b5dA1 ILE 81 HG23 -0.17 -0.01 0.05 -0.04 0.93 0.76 1b5dA1 ILE 81 HD13 -0.40 0.01 -0.03 -0.04 0.88 0.42 1b5dA1 TRP 82 H 0.05 0.22 -0.42 -0.55 7.97 7.27 1b5dA1 TRP 82 HA -0.04 0.07 0.48 -0.75 4.62 4.38 1b5dA1 TRP 82 HB2 -0.16 0.15 0.07 -0.04 3.23 3.25 1b5dA1 TRP 82 HB3 -0.19 0.03 -0.04 -0.04 3.23 2.99 1b5dA1 TRP 82 HD1 -0.11 0.00 0.01 -0.04 7.22 7.08 1b5dA1 TRP 82 HE1 0.05 -0.03 -0.02 -0.04 10.20 10.17 1b5dA1 TRP 82 HE3 0.02 0.03 -0.00 -0.04 7.59 7.60 1b5dA1 TRP 82 HZ2 0.24 -0.02 -0.01 -0.04 7.44 7.62 1b5dA1 TRP 82 HZ3 0.15 -0.08 -0.07 -0.04 7.13 7.09 1b5dA1 TRP 82 HH2 0.16 0.05 -0.02 -0.04 7.19 7.35 1b5dA1 GLN 83 H 0.08 0.20 -0.24 -0.55 8.47 7.97 1b5dA1 GLN 83 HA 0.08 0.06 0.38 -0.75 4.36 4.13 1b5dA1 GLN 83 HB2 0.02 -0.03 0.16 -0.04 2.15 2.26 1b5dA1 GLN 83 HB3 0.02 0.03 -0.06 -0.04 2.02 1.97 1b5dA1 GLN 83 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1b5dA1 GLN 83 HG3 0.03 -0.03 -0.11 -0.04 2.39 2.24 1b5dA1 GLN 83 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1b5dA1 GLN 83 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1b5dA1 GLN 84 H 0.01 0.43 -0.09 -0.55 8.47 8.27 1b5dA1 GLN 84 HA 0.01 0.12 0.41 -0.75 4.36 4.15 1b5dA1 GLN 84 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.20 1b5dA1 GLN 84 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.01 1b5dA1 GLN 84 HG2 -0.05 0.10 0.15 -0.04 2.40 2.56 1b5dA1 GLN 84 HG3 -0.04 0.01 -0.03 -0.04 2.39 2.29 1b5dA1 GLN 84 HE21 -0.09 -0.08 -0.02 -0.04 6.97 6.74 1b5dA1 GLN 84 HE22 -0.10 0.03 0.03 -0.04 7.69 7.61 1b5dA1 VAL 85 H 0.05 0.13 -0.48 -0.55 8.24 7.39 1b5dA1 VAL 85 HA 0.05 0.12 0.43 -0.75 4.13 3.96 1b5dA1 VAL 85 HB -0.03 0.16 0.15 -0.04 2.12 2.36 1b5dA1 VAL 85 HG13 0.14 -0.03 -0.08 -0.04 0.97 0.96 1b5dA1 VAL 85 HG23 -0.02 0.05 0.10 -0.04 0.95 1.04 1b5dA1 ALA 86 H 0.09 0.23 -0.41 -0.55 8.40 7.76 1b5dA1 ALA 86 HA 0.11 0.05 0.30 -0.75 4.34 4.04 1b5dA1 ALA 86 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.43 1b5dA1 SER 87 H 0.02 0.48 0.25 -0.55 8.46 8.66 1b5dA1 SER 87 HA 0.02 0.27 0.08 -0.75 4.49 4.11 1b5dA1 SER 87 HB2 -0.00 0.10 0.12 -0.04 3.95 4.13 1b5dA1 SER 87 HB3 -0.02 0.16 0.12 -0.04 3.93 4.15 1b5dA1 SER 88 H 0.02 0.45 0.25 -0.55 8.46 8.63 1b5dA1 SER 88 HA 0.03 0.18 0.49 -0.75 4.49 4.43 1b5dA1 SER 88 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 1b5dA1 SER 88 HB3 0.02 0.10 0.17 -0.04 3.93 4.17 1b5dA1 LYS 89 H 0.05 -0.04 -0.23 -0.55 8.42 7.65 1b5dA1 LYS 89 HA 0.08 0.27 0.85 -0.75 4.32 4.76 1b5dA1 LYS 89 HB2 0.14 -0.07 0.03 -0.04 1.87 1.93 1b5dA1 LYS 89 HB3 0.18 0.03 0.13 -0.04 1.79 2.08 1b5dA1 LYS 89 HG2 0.06 0.06 -0.01 -0.04 1.46 1.53 1b5dA1 LYS 89 HG3 0.05 -0.05 -0.22 -0.04 1.46 1.20 1b5dA1 LYS 89 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 1b5dA1 LYS 89 HD3 0.07 0.02 -0.00 -0.04 1.68 1.73 1b5dA1 LYS 89 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1b5dA1 LYS 89 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1b5dA1 GLY 90 H 0.07 0.36 -0.37 -0.55 8.43 7.94 1b5dA1 GLY 90 HA2 0.07 0.15 0.24 -0.51 4.01 3.97 1b5dA1 GLY 90 HA3 0.15 0.10 0.63 -0.51 4.01 4.39 1b5dA1 GLU 91 H -0.02 -0.07 -0.05 -0.55 8.60 7.91 1b5dA1 GLU 91 HA -0.54 0.32 0.82 -0.75 4.29 4.14 1b5dA1 GLU 91 HB2 -0.36 -0.03 -0.06 -0.04 2.09 1.60 1b5dA1 GLU 91 HB3 -0.17 -0.07 0.04 -0.04 1.99 1.74 1b5dA1 GLU 91 HG2 -0.35 0.16 0.02 -0.04 2.34 2.12 1b5dA1 GLU 91 HG3 -0.91 0.03 0.06 -0.04 2.34 1.48 1b5dA1 ILE 92 H -0.26 0.71 0.34 -0.55 8.25 8.48 1b5dA1 ILE 92 HA -0.00 0.21 0.67 -0.75 4.18 4.31 1b5dA1 ILE 92 HB 0.24 -0.32 0.09 -0.04 1.89 1.85 1b5dA1 ILE 92 HG12 0.15 0.01 -0.23 -0.04 1.49 1.38 1b5dA1 ILE 92 HG13 0.03 0.14 -0.18 -0.04 1.21 1.16 1b5dA1 ILE 92 HG23 0.31 0.04 -0.22 -0.04 0.93 1.02 1b5dA1 ILE 92 HD13 -0.08 -0.01 -0.45 -0.04 0.88 0.30 1b5dA1 ASN 93 H 0.06 0.04 0.15 -0.55 8.53 8.24 1b5dA1 ASN 93 HA -0.27 0.25 0.93 -0.75 4.76 4.91 1b5dA1 ASN 93 HB2 0.04 0.02 0.08 -0.04 2.88 2.98 1b5dA1 ASN 93 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.66 1b5dA1 ASN 93 HD21 -0.04 0.21 -0.24 -0.04 7.03 6.92 1b5dA1 ASN 93 HD22 0.02 0.48 0.11 -0.04 7.74 8.30 1b5dA1 SER 94 H 0.17 0.02 0.03 -0.55 8.46 8.13 1b5dA1 SER 94 HA 0.16 0.22 0.31 -0.75 4.49 4.42 1b5dA1 SER 94 HB2 0.42 0.03 0.11 -0.04 3.95 4.47 1b5dA1 SER 94 HB3 0.15 -0.02 0.14 -0.04 3.93 4.17 1b5dA1 ASN 95 H -0.23 0.37 -0.43 -0.55 8.53 7.69 1b5dA1 ASN 95 HA -0.65 0.11 0.79 -0.75 4.76 4.26 1b5dA1 ASN 95 HB2 -0.97 0.14 -0.07 -0.04 2.88 1.94 1b5dA1 ASN 95 HB3 -0.37 0.02 -0.02 -0.04 2.79 2.38 1b5dA1 ASN 95 HD21 -0.96 0.28 -0.15 -0.04 7.03 6.16 1b5dA1 ASN 95 HD22 -1.72 0.55 -0.05 -0.04 7.74 6.47 1b5dA1 TYR 96 H -1.31 0.23 0.02 -0.55 8.29 6.68 1b5dA1 TYR 96 HA -0.39 0.13 0.33 -0.75 4.56 3.88 1b5dA1 TYR 96 HB2 -2.52 0.01 0.05 -0.04 3.06 0.56 1b5dA1 TYR 96 HB3 -0.74 0.05 0.00 -0.04 2.98 2.25 1b5dA1 TYR 96 HD2 -0.36 0.01 -0.20 -0.04 7.15 6.56 1b5dA1 TYR 96 HE2 0.16 -0.03 -0.04 -0.04 6.85 6.89 1b5dA1 GLY 97 H -0.72 0.05 -0.14 -0.55 8.43 7.07 1b5dA1 GLY 97 HA2 -0.40 0.07 0.50 -0.51 4.01 3.67 1b5dA1 GLY 97 HA3 0.07 0.46 0.31 -0.51 4.01 4.33 1b5dA1 TRP 98 H 0.02 0.09 -0.15 -0.55 7.97 7.37 1b5dA1 TRP 98 HA -0.04 0.03 0.53 -0.75 4.62 4.39 1b5dA1 TRP 98 HB2 -0.18 0.13 0.05 -0.04 3.23 3.20 1b5dA1 TRP 98 HB3 -0.20 0.18 0.10 -0.04 3.23 3.28 1b5dA1 TRP 98 HD1 -0.05 0.16 0.11 -0.04 7.22 7.40 1b5dA1 TRP 98 HE1 -0.03 -0.04 0.02 -0.04 10.20 10.11 1b5dA1 TRP 98 HE3 -0.10 0.07 -0.18 -0.04 7.59 7.34 1b5dA1 TRP 98 HZ2 -0.03 -0.01 -0.11 -0.04 7.44 7.25 1b5dA1 TRP 98 HZ3 -0.02 0.09 -0.01 -0.04 7.13 7.14 1b5dA1 TRP 98 HH2 -0.00 0.02 -0.08 -0.04 7.19 7.09 1b5dA1 ALA 99 H 0.04 0.25 -0.31 -0.55 8.40 7.83 1b5dA1 ALA 99 HA -0.17 0.08 0.24 -0.75 4.34 3.73 1b5dA1 ALA 99 HB3 -0.25 0.03 0.07 -0.04 1.41 1.22 1b5dA1 ILE 100 H -0.42 0.32 -0.21 -0.55 8.25 7.40 1b5dA1 ILE 100 HA -0.30 0.22 1.01 -0.75 4.18 4.35 1b5dA1 ILE 100 HB -0.29 -0.10 0.09 -0.04 1.89 1.54 1b5dA1 ILE 100 HG12 -0.61 0.22 0.14 -0.04 1.49 1.19 1b5dA1 ILE 100 HG13 -1.70 0.06 -0.07 -0.04 1.21 -0.55 1b5dA1 ILE 100 HG23 -0.47 0.01 -0.12 -0.04 0.93 0.31 1b5dA1 ILE 100 HD13 -0.73 -0.02 -0.06 -0.04 0.88 0.03 1b5dA1 TRP 101 H -0.15 0.57 0.02 -0.55 7.97 7.87 1b5dA1 TRP 101 HA -0.05 0.09 0.94 -0.75 4.62 4.85 1b5dA1 TRP 101 HB2 -0.05 0.17 0.00 -0.04 3.23 3.31 1b5dA1 TRP 101 HB3 -0.06 -0.03 0.04 -0.04 3.23 3.15 1b5dA1 TRP 101 HD1 -0.05 -0.02 -0.07 -0.04 7.22 7.03 1b5dA1 TRP 101 HE1 -0.97 0.00 -0.07 -0.04 10.20 9.12 1b5dA1 TRP 101 HE3 0.06 0.10 -0.07 -0.04 7.59 7.64 1b5dA1 TRP 101 HZ2 -0.09 -0.00 -0.07 -0.04 7.44 7.24 1b5dA1 TRP 101 HZ3 0.26 -0.07 -0.32 -0.04 7.13 6.97 1b5dA1 TRP 101 HH2 0.45 -0.02 -0.08 -0.04 7.19 7.50 1b5dA1 SER 102 H -0.29 0.45 0.10 -0.55 8.46 8.17 1b5dA1 SER 102 HA -0.15 0.13 0.82 -0.75 4.49 4.53 1b5dA1 SER 102 HB2 -0.65 0.05 0.24 -0.04 3.95 3.55 1b5dA1 SER 102 HB3 -1.32 0.20 0.18 -0.04 3.93 2.95 1b5dA1 GLU 103 H -0.14 0.22 0.22 -0.55 8.60 8.35 1b5dA1 GLU 103 HA -0.17 0.07 0.63 -0.75 4.29 4.06 1b5dA1 GLU 103 HB2 -0.12 0.04 0.08 -0.04 2.09 2.05 1b5dA1 GLU 103 HB3 -0.08 0.07 0.13 -0.04 1.99 2.06 1b5dA1 GLU 103 HG2 -0.05 0.07 0.10 -0.04 2.34 2.42 1b5dA1 GLU 103 HG3 -0.09 -0.14 0.23 -0.04 2.34 2.30 1b5dA1 ASP 104 H -0.26 0.06 -0.08 -0.55 8.40 7.57 1b5dA1 ASP 104 HA -0.22 0.12 0.45 -0.75 4.63 4.22 1b5dA1 ASP 104 HB2 -0.15 -0.01 0.04 -0.04 2.71 2.55 1b5dA1 ASP 104 HB3 0.24 0.05 0.01 -0.04 2.70 2.96 1b5dA1 ASN 105 H -0.67 0.13 -0.46 -0.55 8.53 6.98 1b5dA1 ASN 105 HA -0.15 0.21 0.87 -0.75 4.76 4.94 1b5dA1 ASN 105 HB2 -1.56 -0.11 0.00 -0.04 2.88 1.17 1b5dA1 ASN 105 HB3 -0.56 0.16 0.15 -0.04 2.79 2.50 1b5dA1 ASN 105 HD21 -0.00 0.17 0.21 -0.04 7.03 7.37 1b5dA1 ASN 105 HD22 -0.23 0.40 0.31 -0.04 7.74 8.18 1b5dA1 TYR 106 H -0.52 0.32 -0.50 -0.55 8.29 7.04 1b5dA1 TYR 106 HA -0.07 0.05 0.26 -0.75 4.56 4.05 1b5dA1 TYR 106 HB2 -0.06 0.21 -0.07 -0.04 3.06 3.09 1b5dA1 TYR 106 HB3 -0.04 -0.04 0.15 -0.04 2.98 3.01 1b5dA1 TYR 106 HD2 -0.03 0.01 -0.18 -0.04 7.15 6.91 1b5dA1 TYR 106 HE2 0.01 -0.03 0.00 -0.04 6.85 6.79 1b5dA1 ALA 107 H -0.15 0.33 -0.15 -0.55 8.40 7.88 1b5dA1 ALA 107 HA -0.02 0.05 0.16 -0.75 4.34 3.77 1b5dA1 ALA 107 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 1b5dA1 GLN 108 H -0.08 0.23 -0.06 -0.55 8.47 8.02 1b5dA1 GLN 108 HA -0.01 0.13 0.31 -0.75 4.36 4.03 1b5dA1 GLN 108 HB2 -0.13 -0.03 0.28 -0.04 2.15 2.23 1b5dA1 GLN 108 HB3 -0.05 -0.16 0.15 -0.04 2.02 1.92 1b5dA1 GLN 108 HG2 -0.10 0.17 0.09 -0.04 2.40 2.51 1b5dA1 GLN 108 HG3 -0.11 0.15 0.09 -0.04 2.39 2.49 1b5dA1 GLN 108 HE21 0.03 -0.13 0.06 -0.04 6.97 6.89 1b5dA1 GLN 108 HE22 0.05 0.59 0.17 -0.04 7.69 8.47 1b5dA1 TYR 109 H 0.08 0.66 0.13 -0.55 8.29 8.62 1b5dA1 TYR 109 HA -0.06 0.04 0.35 -0.75 4.56 4.13 1b5dA1 TYR 109 HB2 -0.11 0.00 0.05 -0.04 3.06 2.96 1b5dA1 TYR 109 HB3 0.24 -0.02 0.11 -0.04 2.98 3.27 1b5dA1 TYR 109 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.03 1b5dA1 TYR 109 HE2 -0.03 0.03 -0.08 -0.04 6.85 6.74 1b5dA1 ASP 110 H 0.17 0.13 -0.15 -0.55 8.40 8.01 1b5dA1 ASP 110 HA -0.00 0.03 0.28 -0.75 4.63 4.19 1b5dA1 ASP 110 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 1b5dA1 ASP 110 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 1b5dA1 MET 111 H -0.01 0.59 -0.15 -0.55 8.47 8.34 1b5dA1 MET 111 HA -0.03 -0.00 0.53 -0.75 4.52 4.27 1b5dA1 MET 111 HB2 -0.01 0.17 0.20 -0.04 2.15 2.47 1b5dA1 MET 111 HB3 -0.01 -0.06 0.09 -0.04 2.03 2.00 1b5dA1 MET 111 HG2 0.01 0.13 0.13 -0.04 2.63 2.86 1b5dA1 MET 111 HG3 0.02 0.03 0.07 -0.04 2.56 2.64 1b5dA1 MET 111 HE3 0.01 -0.04 -0.11 -0.04 2.10 1.92 1b5dA1 CYS 112 H -0.09 0.56 -0.03 -0.55 8.50 8.39 1b5dA1 CYS 112 HA -0.06 0.01 0.62 -0.75 4.58 4.40 1b5dA1 CYS 112 HB2 -0.05 0.18 0.06 -0.04 2.97 3.12 1b5dA1 CYS 112 HB3 -0.22 0.11 0.12 -0.04 2.97 2.94 1b5dA1 LEU 113 H -0.27 0.59 -0.09 -0.55 8.37 8.04 1b5dA1 LEU 113 HA -0.20 0.02 0.46 -0.75 4.35 3.88 1b5dA1 LEU 113 HB2 -0.48 0.02 0.06 -0.04 1.64 1.19 1b5dA1 LEU 113 HB3 -0.17 0.12 0.15 -0.04 1.64 1.70 1b5dA1 LEU 113 HG -0.07 0.01 -0.19 -0.04 1.64 1.35 1b5dA1 LEU 113 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1b5dA1 LEU 113 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1b5dA1 ALA 114 H -0.08 0.58 -0.08 -0.55 8.40 8.27 1b5dA1 ALA 114 HA -0.03 0.02 0.33 -0.75 4.34 3.90 1b5dA1 ALA 114 HB3 -0.02 0.02 0.14 -0.04 1.41 1.50 1b5dA1 GLU 115 H -0.05 0.57 -0.15 -0.55 8.60 8.43 1b5dA1 GLU 115 HA -0.02 -0.03 0.38 -0.75 4.29 3.87 1b5dA1 GLU 115 HB2 -0.03 0.07 0.17 -0.04 2.09 2.27 1b5dA1 GLU 115 HB3 -0.04 0.10 0.21 -0.04 1.99 2.22 1b5dA1 GLU 115 HG2 -0.02 0.08 -0.33 -0.04 2.34 2.04 1b5dA1 GLU 115 HG3 -0.02 0.01 -0.30 -0.04 2.34 1.98 1b5dA1 LEU 116 H -0.05 0.59 -0.14 -0.55 8.37 8.22 1b5dA1 LEU 116 HA -0.02 0.12 0.32 -0.75 4.35 4.02 1b5dA1 LEU 116 HB2 -0.07 0.08 0.08 -0.04 1.64 1.69 1b5dA1 LEU 116 HB3 -0.04 -0.05 -0.00 -0.04 1.64 1.50 1b5dA1 LEU 116 HG -0.04 0.02 0.08 -0.04 1.64 1.66 1b5dA1 LEU 116 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.70 1b5dA1 LEU 116 HD23 -0.03 0.03 0.03 -0.04 0.89 0.88 1b5dA1 GLY 117 H -0.02 0.52 -0.27 -0.55 8.43 8.11 1b5dA1 GLY 117 HA2 0.03 0.00 0.45 -0.51 4.01 3.98 1b5dA1 GLY 117 HA3 -0.00 0.01 0.29 -0.51 4.01 3.79 1b5dA1 GLN 118 H -0.01 0.39 -0.26 -0.55 8.47 8.05 1b5dA1 GLN 118 HA 0.00 0.05 0.55 -0.75 4.36 4.21 1b5dA1 GLN 118 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 1b5dA1 GLN 118 HB3 -0.01 0.12 0.15 -0.04 2.02 2.24 1b5dA1 GLN 118 HG2 -0.00 -0.00 -0.31 -0.04 2.40 2.04 1b5dA1 GLN 118 HG3 -0.00 -0.05 0.03 -0.04 2.39 2.33 1b5dA1 GLN 118 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 1b5dA1 GLN 118 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 1b5dA1 ASN 119 H -0.00 0.60 0.02 -0.55 8.53 8.61 1b5dA1 ASN 119 HA 0.01 0.17 0.60 -0.75 4.76 4.78 1b5dA1 ASN 119 HB2 -0.00 0.06 0.00 -0.04 2.88 2.90 1b5dA1 ASN 119 HB3 -0.01 -0.01 0.17 -0.04 2.79 2.90 1b5dA1 ASN 119 HD21 -0.01 0.01 -0.13 -0.04 7.03 6.86 1b5dA1 ASN 119 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.66 1b5dA1 PRO 120 HA -0.01 0.15 0.43 -0.51 4.44 4.50 1b5dA1 PRO 120 HB2 0.03 -0.03 -0.00 -0.04 2.28 2.24 1b5dA1 PRO 120 HB3 0.08 0.01 0.08 -0.04 2.02 2.16 1b5dA1 PRO 120 HG2 0.08 -0.01 0.03 -0.04 2.03 2.09 1b5dA1 PRO 120 HG3 0.10 0.17 0.02 -0.04 2.03 2.28 1b5dA1 PRO 120 HD2 0.02 0.01 0.12 -0.04 3.68 3.79 1b5dA1 PRO 120 HD3 0.03 0.27 -0.14 -0.04 3.65 3.77 1b5dA1 ASP 121 H -0.00 0.06 -0.30 -0.55 8.40 7.61 1b5dA1 ASP 121 HA -0.02 0.25 0.71 -0.75 4.63 4.81 1b5dA1 ASP 121 HB2 -0.01 -0.03 -0.01 -0.04 2.71 2.62 1b5dA1 ASP 121 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 1b5dA1 SER 122 H -0.02 0.50 -0.29 -0.55 8.46 8.11 1b5dA1 SER 122 HA -0.01 -0.05 0.32 -0.75 4.49 3.99 1b5dA1 SER 122 HB2 -0.01 0.11 0.13 -0.04 3.95 4.13 1b5dA1 SER 122 HB3 -0.02 0.11 0.04 -0.04 3.93 4.03 1b5dA1 ARG 123 H -0.01 0.11 0.20 -0.55 8.46 8.20 1b5dA1 ARG 123 HA -0.02 0.25 0.82 -0.75 4.34 4.63 1b5dA1 ARG 123 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.91 1b5dA1 ARG 123 HB3 -0.02 -0.01 0.17 -0.04 1.80 1.89 1b5dA1 ARG 123 HG2 -0.02 0.05 0.02 -0.04 1.67 1.68 1b5dA1 ARG 123 HG3 -0.02 0.06 0.03 -0.04 1.67 1.70 1b5dA1 ARG 123 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 1b5dA1 ARG 123 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 1b5dA1 ARG 124 H -0.01 0.05 -0.22 -0.55 8.46 7.73 1b5dA1 ARG 124 HA -0.01 0.20 0.64 -0.75 4.34 4.41 1b5dA1 ARG 124 HB2 -0.01 0.03 0.01 -0.04 1.90 1.88 1b5dA1 ARG 124 HB3 -0.01 0.02 0.15 -0.04 1.80 1.92 1b5dA1 ARG 124 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.57 1b5dA1 ARG 124 HG3 -0.01 -0.13 -0.04 -0.04 1.67 1.44 1b5dA1 ARG 124 HD2 -0.01 0.01 0.01 -0.04 3.22 3.18 1b5dA1 ARG 124 HD3 -0.01 0.03 0.01 -0.04 3.22 3.20 1b5dA1 GLY 125 H -0.00 0.22 -0.39 -0.55 8.43 7.71 1b5dA1 GLY 125 HA2 -0.00 0.10 0.82 -0.51 4.01 4.42 1b5dA1 GLY 125 HA3 0.02 0.13 0.38 -0.51 4.01 4.03 1b5dA1 ILE 126 H 0.02 0.35 0.17 -0.55 8.25 8.25 1b5dA1 ILE 126 HA 0.07 0.17 1.00 -0.75 4.18 4.67 1b5dA1 ILE 126 HB -0.01 0.03 -0.39 -0.04 1.89 1.48 1b5dA1 ILE 126 HG12 0.01 -0.04 -0.30 -0.04 1.49 1.12 1b5dA1 ILE 126 HG13 -0.03 0.06 -0.21 -0.04 1.21 0.99 1b5dA1 ILE 126 HG23 -0.00 0.03 -0.12 -0.04 0.93 0.80 1b5dA1 ILE 126 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 1b5dA1 MET 127 H 0.11 0.82 0.33 -0.55 8.47 9.18 1b5dA1 MET 127 HA 0.05 0.19 0.87 -0.75 4.52 4.87 1b5dA1 MET 127 HB2 0.27 -0.07 0.16 -0.04 2.15 2.47 1b5dA1 MET 127 HB3 0.06 -0.00 -0.03 -0.04 2.03 2.02 1b5dA1 MET 127 HG2 0.02 0.19 -0.19 -0.04 2.63 2.61 1b5dA1 MET 127 HG3 0.22 0.01 -0.20 -0.04 2.56 2.55 1b5dA1 MET 127 HE3 -0.34 0.01 -0.11 -0.04 2.10 1.63 1b5dA1 ILE 128 H 0.04 0.27 0.07 -0.55 8.25 8.07 1b5dA1 ILE 128 HA 0.09 0.05 0.85 -0.75 4.18 4.43 1b5dA1 ILE 128 HB 0.03 0.06 0.18 -0.04 1.89 2.11 1b5dA1 ILE 128 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.35 1b5dA1 ILE 128 HG13 0.02 -0.10 -0.28 -0.04 1.21 0.81 1b5dA1 ILE 128 HG23 0.04 0.03 -0.07 -0.04 0.93 0.89 1b5dA1 ILE 128 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.82 1b5dA1 TYR 129 H 0.28 0.38 0.26 -0.55 8.29 8.65 1b5dA1 TYR 129 HA 0.00 0.09 0.57 -0.75 4.56 4.47 1b5dA1 TYR 129 HB2 -0.07 0.12 -0.17 -0.04 3.06 2.90 1b5dA1 TYR 129 HB3 -0.04 -0.08 -0.13 -0.04 2.98 2.69 1b5dA1 TYR 129 HD2 -0.30 0.00 -0.22 -0.04 7.15 6.59 1b5dA1 TYR 129 HE2 -0.45 -0.04 -0.09 -0.04 6.85 6.23 1b5dA1 THR 130 H 0.13 0.30 0.22 -0.55 8.28 8.39 1b5dA1 THR 130 HA 0.12 0.05 0.61 -0.75 4.39 4.42 1b5dA1 THR 130 HB 0.09 0.14 0.19 -0.04 4.32 4.70 1b5dA1 THR 130 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1b5dA1 ARG 131 H 0.04 0.16 0.20 -0.55 8.46 8.30 1b5dA1 ARG 131 HA 0.05 0.26 0.66 -0.75 4.34 4.55 1b5dA1 ARG 131 HB2 0.08 -0.04 0.08 -0.04 1.90 1.98 1b5dA1 ARG 131 HB3 0.12 0.25 -0.13 -0.04 1.80 2.00 1b5dA1 ARG 131 HG2 0.09 0.02 -0.00 -0.04 1.67 1.73 1b5dA1 ARG 131 HG3 0.04 -0.26 -0.08 -0.04 1.67 1.33 1b5dA1 ARG 131 HD2 0.13 -0.02 -0.04 -0.04 3.22 3.25 1b5dA1 ARG 131 HD3 0.22 0.15 -0.04 -0.04 3.22 3.51 1b5dA1 PRO 132 HA 0.01 0.10 0.46 -0.51 4.44 4.50 1b5dA1 PRO 132 HB2 0.03 0.02 0.12 -0.04 2.28 2.42 1b5dA1 PRO 132 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 1b5dA1 PRO 132 HG2 0.01 0.09 0.09 -0.04 2.03 2.18 1b5dA1 PRO 132 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1b5dA1 PRO 132 HD2 0.03 0.14 0.22 -0.04 3.68 4.02 1b5dA1 PRO 132 HD3 0.02 0.21 0.15 -0.04 3.65 3.99 1b5dA1 SER 133 H 0.05 0.18 -0.20 -0.55 8.46 7.94 1b5dA1 SER 133 HA 0.09 0.11 0.28 -0.75 4.49 4.21 1b5dA1 SER 133 HB2 0.13 -0.00 0.12 -0.04 3.95 4.16 1b5dA1 SER 133 HB3 0.11 0.06 0.08 -0.04 3.93 4.14 1b5dA1 MET 134 H -0.05 0.59 -0.55 -0.55 8.47 7.91 1b5dA1 MET 134 HA -0.15 -0.02 0.46 -0.75 4.52 4.05 1b5dA1 MET 134 HB2 -0.14 -0.01 0.22 -0.04 2.15 2.18 1b5dA1 MET 134 HB3 -0.28 0.11 0.11 -0.04 2.03 1.93 1b5dA1 MET 134 HG2 -0.43 0.03 0.10 -0.04 2.63 2.28 1b5dA1 MET 134 HG3 -1.80 0.02 0.04 -0.04 2.56 0.78 1b5dA1 MET 134 HE3 -0.03 0.02 0.05 -0.04 2.10 2.10 1b5dA1 GLN 135 H -0.15 0.43 -0.23 -0.55 8.47 7.97 1b5dA1 GLN 135 HA 0.07 0.05 0.37 -0.75 4.36 4.09 1b5dA1 GLN 135 HB2 -0.65 0.01 0.02 -0.04 2.15 1.48 1b5dA1 GLN 135 HB3 -0.42 0.00 0.03 -0.04 2.02 1.60 1b5dA1 GLN 135 HG2 -0.08 0.12 0.14 -0.04 2.40 2.55 1b5dA1 GLN 135 HG3 -0.15 -0.00 0.05 -0.04 2.39 2.25 1b5dA1 GLN 135 HE21 0.07 -0.01 -0.01 -0.04 6.97 6.99 1b5dA1 GLN 135 HE22 0.04 0.02 0.02 -0.04 7.69 7.72 1b5dA1 PHE 136 H -0.03 0.41 -0.29 -0.55 8.34 7.88 1b5dA1 PHE 136 HA 0.02 0.21 0.90 -0.75 4.62 4.99 1b5dA1 PHE 136 HB2 -0.00 0.06 0.09 -0.04 3.15 3.25 1b5dA1 PHE 136 HB3 -0.02 -0.02 0.06 -0.04 3.06 3.05 1b5dA1 PHE 136 HD2 0.03 0.02 0.00 -0.04 7.28 7.29 1b5dA1 PHE 136 HE2 0.04 0.00 -0.04 -0.04 7.38 7.35 1b5dA1 PHE 136 HZ 0.04 0.01 -0.03 -0.04 7.32 7.29 1b5dA1 ASP 137 H 0.03 0.31 0.13 -0.55 8.40 8.33 1b5dA1 ASP 137 HA -0.02 0.08 0.41 -0.75 4.63 4.35 1b5dA1 ASP 137 HB2 -0.04 -0.04 0.04 -0.04 2.71 2.63 1b5dA1 ASP 137 HB3 -0.05 -0.00 0.03 -0.04 2.70 2.65 1b5dA1 TYR 138 H 0.05 0.35 -0.20 -0.55 8.29 7.94 1b5dA1 TYR 138 HA -0.06 0.19 0.19 -0.75 4.56 4.12 1b5dA1 TYR 138 HB2 0.11 -0.16 -0.24 -0.04 3.06 2.73 1b5dA1 TYR 138 HB3 -0.38 0.10 0.11 -0.04 2.98 2.78 1b5dA1 TYR 138 HD2 0.06 0.05 -0.23 -0.04 7.15 6.99 1b5dA1 TYR 138 HE2 0.11 0.12 -0.03 -0.04 6.85 7.01 1b5dA1 ASN 139 H -0.56 0.15 -0.50 -0.55 8.53 7.07 1b5dA1 ASN 139 HA -0.08 0.51 0.68 -0.75 4.76 5.12 1b5dA1 ASN 139 HB2 -0.11 0.03 0.16 -0.04 2.88 2.91 1b5dA1 ASN 139 HB3 -0.30 -0.04 -0.08 -0.04 2.79 2.33 1b5dA1 ASN 139 HD21 -0.11 -0.01 -0.01 -0.04 7.03 6.86 1b5dA1 ASN 139 HD22 -0.07 0.02 -0.00 -0.04 7.74 7.65 1b5dA1 LYS 140 H -0.11 0.46 -0.13 -0.55 8.42 8.09 1b5dA1 LYS 140 HA -0.06 0.01 0.46 -0.75 4.32 3.97 1b5dA1 LYS 140 HB2 -0.06 0.04 0.18 -0.04 1.87 1.99 1b5dA1 LYS 140 HB3 -0.06 0.05 0.13 -0.04 1.79 1.86 1b5dA1 LYS 140 HG2 -0.04 -0.02 -0.20 -0.04 1.46 1.16 1b5dA1 LYS 140 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 1b5dA1 LYS 140 HD2 -0.04 0.00 0.00 -0.04 1.69 1.62 1b5dA1 LYS 140 HD3 -0.07 0.04 0.00 -0.04 1.68 1.61 1b5dA1 LYS 140 HE2 -0.06 -0.04 -0.09 -0.04 2.99 2.76 1b5dA1 LYS 140 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1b5dA1 ASP 141 H -0.03 0.16 0.23 -0.55 8.40 8.21 1b5dA1 ASP 141 HA -0.01 0.06 0.37 -0.75 4.63 4.29 1b5dA1 ASP 141 HB2 -0.02 0.11 -0.14 -0.04 2.71 2.63 1b5dA1 ASP 141 HB3 0.00 -0.13 0.27 -0.04 2.70 2.80 1b5dA1 GLY 142 H -0.03 0.48 -0.42 -0.55 8.43 7.91 1b5dA1 GLY 142 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1b5dA1 GLY 142 HA3 0.00 0.03 0.55 -0.51 4.01 4.09 1b5dA1 MET 143 H -0.01 0.34 -0.38 -0.55 8.47 7.88 1b5dA1 MET 143 HA 0.04 0.28 0.24 -0.75 4.52 4.32 1b5dA1 MET 143 HB2 0.05 0.09 0.15 -0.04 2.15 2.40 1b5dA1 MET 143 HB3 0.00 -0.11 0.03 -0.04 2.03 1.92 1b5dA1 MET 143 HG2 -0.03 0.04 -0.18 -0.04 2.63 2.42 1b5dA1 MET 143 HG3 0.03 0.15 -0.34 -0.04 2.56 2.37 1b5dA1 MET 143 HE3 -0.09 0.02 -0.22 -0.04 2.10 1.77 1b5dA1 SER 144 H 0.08 0.64 0.12 -0.55 8.46 8.75 1b5dA1 SER 144 HA 0.17 0.17 0.70 -0.75 4.49 4.78 1b5dA1 SER 144 HB2 0.09 0.10 -0.04 -0.04 3.95 4.06 1b5dA1 SER 144 HB3 0.08 -0.02 0.22 -0.04 3.93 4.16 1b5dA1 ASP 145 H 0.22 0.82 -0.04 -0.55 8.40 8.85 1b5dA1 ASP 145 HA 0.17 0.09 0.82 -0.75 4.63 4.95 1b5dA1 ASP 145 HB2 0.16 0.18 -0.20 -0.04 2.71 2.81 1b5dA1 ASP 145 HB3 0.12 0.03 0.13 -0.04 2.70 2.93 1b5dA1 PHE 146 H 0.29 0.20 0.01 -0.55 8.34 8.29 1b5dA1 PHE 146 HA 0.14 0.09 0.80 -0.75 4.62 4.90 1b5dA1 PHE 146 HB2 -0.08 0.01 0.04 -0.04 3.15 3.08 1b5dA1 PHE 146 HB3 -0.02 -0.02 0.08 -0.04 3.06 3.06 1b5dA1 PHE 146 HD2 -0.41 0.10 -0.18 -0.04 7.28 6.74 1b5dA1 PHE 146 HE2 -0.13 0.02 -0.06 -0.04 7.38 7.17 1b5dA1 PHE 146 HZ -0.07 -0.01 -0.10 -0.04 7.32 7.10 1b5dA1 MET 147 H 0.04 0.16 0.05 -0.55 8.47 8.17 1b5dA1 MET 147 HA 0.24 -0.09 0.29 -0.75 4.52 4.20 1b5dA1 MET 147 HB2 0.12 0.04 0.08 -0.04 2.15 2.35 1b5dA1 MET 147 HB3 0.12 -0.02 0.12 -0.04 2.03 2.21 1b5dA1 MET 147 HG2 0.16 0.07 -0.09 -0.04 2.63 2.73 1b5dA1 MET 147 HG3 0.19 -0.12 -0.11 -0.04 2.56 2.48 1b5dA1 MET 147 HE3 0.19 0.01 -0.08 -0.04 2.10 2.18 1b5dA1 CYS 148 H 0.26 0.04 0.20 -0.55 8.50 8.45 1b5dA1 CYS 148 HA 0.15 0.14 0.79 -0.75 4.58 4.90 1b5dA1 CYS 148 HB2 0.24 -0.06 0.11 -0.04 2.97 3.21 1b5dA1 CYS 148 HB3 0.16 0.21 0.19 -0.04 2.97 3.49 1b5dA1 THR 149 H 0.14 0.05 0.02 -0.55 8.28 7.94 1b5dA1 THR 149 HA -0.18 0.12 0.97 -0.75 4.39 4.56 1b5dA1 THR 149 HB -0.62 -0.00 0.02 -0.04 4.32 3.67 1b5dA1 THR 149 HG23 -0.89 0.01 -0.21 -0.04 1.22 0.09 1b5dA1 ASN 150 H -0.18 0.66 0.36 -0.55 8.53 8.82 1b5dA1 ASN 150 HA -0.00 0.07 0.79 -0.75 4.76 4.86 1b5dA1 ASN 150 HB2 -0.10 0.10 0.18 -0.04 2.88 3.03 1b5dA1 ASN 150 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.72 1b5dA1 ASN 150 HD21 -0.02 -0.03 -0.20 -0.04 7.03 6.73 1b5dA1 ASN 150 HD22 -0.06 0.05 -0.26 -0.04 7.74 7.43 1b5dA1 THR 151 H -0.20 0.39 0.35 -0.55 8.28 8.27 1b5dA1 THR 151 HA -0.03 0.20 1.00 -0.75 4.39 4.81 1b5dA1 THR 151 HB -0.06 0.08 -0.04 -0.04 4.32 4.27 1b5dA1 THR 151 HG23 -0.02 -0.02 -0.23 -0.04 1.22 0.91 1b5dA1 VAL 152 H -0.01 0.69 0.31 -0.55 8.24 8.68 1b5dA1 VAL 152 HA -0.28 0.28 0.75 -0.75 4.13 4.13 1b5dA1 VAL 152 HB -0.01 -0.02 0.13 -0.04 2.12 2.19 1b5dA1 VAL 152 HG13 -0.50 0.02 -0.11 -0.04 0.97 0.33 1b5dA1 VAL 152 HG23 -0.32 -0.02 -0.11 -0.04 0.95 0.45 1b5dA1 GLN 153 H -0.28 0.50 0.26 -0.55 8.47 8.40 1b5dA1 GLN 153 HA -0.09 0.21 1.06 -0.75 4.36 4.79 1b5dA1 GLN 153 HB2 -0.11 -0.07 0.04 -0.04 2.15 1.97 1b5dA1 GLN 153 HB3 -0.15 -0.08 0.10 -0.04 2.02 1.85 1b5dA1 GLN 153 HG2 -0.06 0.08 -0.12 -0.04 2.40 2.26 1b5dA1 GLN 153 HG3 -0.04 0.08 -0.03 -0.04 2.39 2.35 1b5dA1 GLN 153 HE21 -0.04 -0.09 0.02 -0.04 6.97 6.82 1b5dA1 GLN 153 HE22 -0.03 0.14 -0.00 -0.04 7.69 7.75 1b5dA1 TYR 154 H 0.06 0.81 0.26 -0.55 8.29 8.87 1b5dA1 TYR 154 HA -0.06 0.32 1.06 -0.75 4.56 5.13 1b5dA1 TYR 154 HB2 -0.07 -0.00 0.02 -0.04 3.06 2.96 1b5dA1 TYR 154 HB3 -0.08 -0.00 -0.09 -0.04 2.98 2.77 1b5dA1 TYR 154 HD2 -0.06 0.04 -0.26 -0.04 7.15 6.83 1b5dA1 TYR 154 HE2 -0.04 -0.02 -0.16 -0.04 6.85 6.59 1b5dA1 LEU 155 H -0.01 0.61 0.27 -0.55 8.37 8.70 1b5dA1 LEU 155 HA -0.02 0.27 0.99 -0.75 4.35 4.83 1b5dA1 LEU 155 HB2 -0.04 -0.09 0.10 -0.04 1.64 1.57 1b5dA1 LEU 155 HB3 -0.03 0.05 -0.04 -0.04 1.64 1.57 1b5dA1 LEU 155 HG -0.03 0.08 -0.47 -0.04 1.64 1.17 1b5dA1 LEU 155 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1b5dA1 LEU 155 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.84 1b5dA1 ILE 156 H -0.07 0.35 0.15 -0.55 8.25 8.13 1b5dA1 ILE 156 HA -0.14 0.26 0.88 -0.75 4.18 4.42 1b5dA1 ILE 156 HB -0.18 0.28 0.24 -0.04 1.89 2.19 1b5dA1 ILE 156 HG12 -0.30 -0.07 -0.16 -0.04 1.49 0.93 1b5dA1 ILE 156 HG13 -0.14 -0.03 -0.05 -0.04 1.21 0.96 1b5dA1 ILE 156 HG23 -0.58 -0.04 -0.25 -0.04 0.93 0.02 1b5dA1 ILE 156 HD13 -0.33 0.00 -0.01 -0.04 0.88 0.50 1b5dA1 ARG 157 H -0.07 0.72 0.30 -0.55 8.46 8.86 1b5dA1 ARG 157 HA -0.03 0.11 0.80 -0.75 4.34 4.47 1b5dA1 ARG 157 HB2 -0.02 -0.02 0.03 -0.04 1.90 1.85 1b5dA1 ARG 157 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.74 1b5dA1 ARG 157 HG2 -0.03 -0.06 -0.57 -0.04 1.67 0.97 1b5dA1 ARG 157 HG3 -0.02 -0.00 -0.14 -0.04 1.67 1.47 1b5dA1 ARG 157 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 1b5dA1 ARG 157 HD3 -0.03 0.27 0.07 -0.04 3.22 3.49 1b5dA1 ASP 158 H -0.00 0.18 0.12 -0.55 8.40 8.15 1b5dA1 ASP 158 HA 0.02 0.05 0.36 -0.75 4.63 4.30 1b5dA1 ASP 158 HB2 0.01 0.14 0.02 -0.04 2.71 2.84 1b5dA1 ASP 158 HB3 0.01 0.02 0.21 -0.04 2.70 2.90 1b5dA1 LYS 159 H 0.01 0.05 -0.30 -0.55 8.42 7.63 1b5dA1 LYS 159 HA 0.11 0.01 0.14 -0.75 4.32 3.82 1b5dA1 LYS 159 HB2 0.08 0.13 -0.23 -0.04 1.87 1.81 1b5dA1 LYS 159 HB3 0.18 0.14 0.12 -0.04 1.79 2.19 1b5dA1 LYS 159 HG2 0.20 -0.01 -0.02 -0.04 1.46 1.58 1b5dA1 LYS 159 HG3 0.08 -0.13 -0.17 -0.04 1.46 1.19 1b5dA1 LYS 159 HD2 0.06 -0.08 -0.03 -0.04 1.69 1.59 1b5dA1 LYS 159 HD3 0.09 0.27 0.02 -0.04 1.68 2.01 1b5dA1 LYS 159 HE2 0.05 -0.14 -0.01 -0.04 2.99 2.86 1b5dA1 LYS 159 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1b5dA1 LYS 160 H -0.02 0.43 -0.63 -0.55 8.42 7.64 1b5dA1 LYS 160 HA 0.01 0.29 0.98 -0.75 4.32 4.85 1b5dA1 LYS 160 HB2 -0.00 0.08 0.09 -0.04 1.87 2.00 1b5dA1 LYS 160 HB3 0.01 -0.13 -0.09 -0.04 1.79 1.54 1b5dA1 LYS 160 HG2 0.03 0.02 -0.13 -0.04 1.46 1.34 1b5dA1 LYS 160 HG3 0.03 0.10 -0.21 -0.04 1.46 1.33 1b5dA1 LYS 160 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1b5dA1 LYS 160 HD3 0.02 -0.11 -0.01 -0.04 1.68 1.54 1b5dA1 LYS 160 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1b5dA1 LYS 160 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 1b5dA1 ILE 161 H -0.02 0.59 0.25 -0.55 8.25 8.52 1b5dA1 ILE 161 HA -0.07 0.26 0.93 -0.75 4.18 4.54 1b5dA1 ILE 161 HB -0.00 -0.07 0.08 -0.04 1.89 1.86 1b5dA1 ILE 161 HG12 -0.29 0.03 -0.23 -0.04 1.49 0.96 1b5dA1 ILE 161 HG13 -0.15 0.04 -0.21 -0.04 1.21 0.85 1b5dA1 ILE 161 HG23 0.04 -0.00 -0.29 -0.04 0.93 0.64 1b5dA1 ILE 161 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.59 1b5dA1 ASN 162 H -0.02 0.76 0.30 -0.55 8.53 9.03 1b5dA1 ASN 162 HA 0.01 0.14 0.79 -0.75 4.76 4.95 1b5dA1 ASN 162 HB2 -0.03 0.02 0.17 -0.04 2.88 3.01 1b5dA1 ASN 162 HB3 -0.02 0.04 0.10 -0.04 2.79 2.87 1b5dA1 ASN 162 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 1b5dA1 ASN 162 HD22 -0.02 0.17 0.08 -0.04 7.74 7.92 1b5dA1 ALA 163 H -0.01 0.42 0.30 -0.55 8.40 8.56 1b5dA1 ALA 163 HA -0.38 0.38 1.02 -0.75 4.34 4.61 1b5dA1 ALA 163 HB3 -0.13 -0.03 0.05 -0.04 1.41 1.25 1b5dA1 VAL 164 H -0.31 0.70 0.23 -0.55 8.24 8.31 1b5dA1 VAL 164 HA -0.13 0.15 1.01 -0.75 4.13 4.40 1b5dA1 VAL 164 HB -0.16 -0.05 0.19 -0.04 2.12 2.05 1b5dA1 VAL 164 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.68 1b5dA1 VAL 164 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.70 1b5dA1 VAL 165 H -0.22 0.79 0.28 -0.55 8.24 8.54 1b5dA1 VAL 165 HA -0.38 0.13 0.89 -0.75 4.13 4.02 1b5dA1 VAL 165 HB -0.76 -0.02 0.23 -0.04 2.12 1.53 1b5dA1 VAL 165 HG13 -1.05 -0.02 -0.13 -0.04 0.97 -0.26 1b5dA1 VAL 165 HG23 -0.25 0.01 -0.08 -0.04 0.95 0.59 1b5dA1 ASN 166 H -0.33 0.71 0.40 -0.55 8.53 8.76 1b5dA1 ASN 166 HA -0.25 0.27 1.07 -0.75 4.76 5.10 1b5dA1 ASN 166 HB2 -0.15 0.05 -0.02 -0.04 2.88 2.72 1b5dA1 ASN 166 HB3 -0.17 -0.03 0.26 -0.04 2.79 2.80 1b5dA1 ASN 166 HD21 -0.07 -0.03 -0.21 -0.04 7.03 6.68 1b5dA1 ASN 166 HD22 -0.12 0.09 -0.08 -0.04 7.74 7.60 1b5dA1 MET 167 H -0.25 0.89 0.35 -0.55 8.47 8.91 1b5dA1 MET 167 HA -0.15 0.06 1.14 -0.75 4.52 4.82 1b5dA1 MET 167 HB2 -0.16 0.02 -0.03 -0.04 2.15 1.94 1b5dA1 MET 167 HB3 -0.03 0.03 -0.03 -0.04 2.03 1.95 1b5dA1 MET 167 HG2 -0.27 -0.03 -0.09 -0.04 2.63 2.20 1b5dA1 MET 167 HG3 -0.62 -0.01 -0.26 -0.04 2.56 1.63 1b5dA1 MET 167 HE3 0.19 0.02 -0.09 -0.04 2.10 2.18 1b5dA1 ARG 168 H -0.01 0.77 0.36 -0.55 8.46 9.03 1b5dA1 ARG 168 HA -0.02 0.06 0.61 -0.75 4.34 4.24 1b5dA1 ARG 168 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 1b5dA1 ARG 168 HB3 0.04 0.06 0.29 -0.04 1.80 2.16 1b5dA1 ARG 168 HG2 -0.05 -0.05 -0.10 -0.04 1.67 1.43 1b5dA1 ARG 168 HG3 -0.07 -0.02 0.06 -0.04 1.67 1.60 1b5dA1 ARG 168 HD2 -0.34 -0.03 -0.03 -0.04 3.22 2.78 1b5dA1 ARG 168 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 1b5dA1 SER 169 H 0.07 0.32 0.09 -0.55 8.46 8.39 1b5dA1 SER 169 HA 0.15 0.25 0.80 -0.75 4.49 4.93 1b5dA1 SER 169 HB2 0.06 0.08 -0.28 -0.04 3.95 3.77 1b5dA1 SER 169 HB3 0.11 -0.01 0.06 -0.04 3.93 4.06 1b5dA1 ASN 170 H 0.10 0.60 0.24 -0.55 8.53 8.92 1b5dA1 ASN 170 HA 0.17 0.06 0.63 -0.75 4.76 4.86 1b5dA1 ASN 170 HB2 0.27 0.05 -0.29 -0.04 2.88 2.87 1b5dA1 ASN 170 HB3 0.28 -0.02 -0.01 -0.04 2.79 3.00 1b5dA1 ASN 170 HD21 0.42 -0.02 -0.33 -0.04 7.03 7.06 1b5dA1 ASN 170 HD22 0.28 -0.01 0.12 -0.04 7.74 8.09 1b5dA1 ASP 171 H 0.09 0.15 0.13 -0.55 8.40 8.21 1b5dA1 ASP 171 HA -0.34 0.32 0.88 -0.75 4.63 4.73 1b5dA1 ASP 171 HB2 0.29 0.15 0.17 -0.04 2.71 3.27 1b5dA1 ASP 171 HB3 0.18 -0.05 0.26 -0.04 2.70 3.04 1b5dA1 VAL 172 H -0.09 0.73 0.34 -0.55 8.24 8.68 1b5dA1 VAL 172 HA 0.00 0.08 0.24 -0.75 4.13 3.70 1b5dA1 VAL 172 HB -0.00 -0.04 0.05 -0.04 2.12 2.08 1b5dA1 VAL 172 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 1b5dA1 VAL 172 HG23 -0.08 0.04 -0.17 -0.04 0.95 0.70 1b5dA1 VAL 173 H -0.06 -0.02 -0.11 -0.55 8.24 7.50 1b5dA1 VAL 173 HA -0.09 0.27 0.53 -0.75 4.13 4.09 1b5dA1 VAL 173 HB -0.73 -0.14 0.18 -0.04 2.12 1.39 1b5dA1 VAL 173 HG13 -1.03 0.05 -0.07 -0.04 0.97 -0.12 1b5dA1 VAL 173 HG23 -0.25 0.01 0.00 -0.04 0.95 0.67 1b5dA1 PHE 174 H -0.16 -0.02 0.07 -0.55 8.34 7.68 1b5dA1 PHE 174 HA 0.04 0.24 0.74 -0.75 4.62 4.88 1b5dA1 PHE 174 HB2 0.03 -0.06 0.14 -0.04 3.15 3.22 1b5dA1 PHE 174 HB3 -0.00 0.06 0.04 -0.04 3.06 3.11 1b5dA1 PHE 174 HD2 0.01 0.04 0.01 -0.04 7.28 7.30 1b5dA1 PHE 174 HE2 0.07 0.04 0.01 -0.04 7.38 7.45 1b5dA1 PHE 174 HZ 0.11 0.04 0.01 -0.04 7.32 7.45 1b5dA1 GLY 175 H 0.21 -0.04 -0.00 -0.55 8.43 8.05 1b5dA1 GLY 175 HA2 0.24 0.06 0.34 -0.51 4.01 4.13 1b5dA1 GLY 175 HA3 0.23 -0.00 0.42 -0.51 4.01 4.15 1b5dA1 PHE 176 H 0.30 0.51 -0.11 -0.55 8.34 8.48 1b5dA1 PHE 176 HA 0.21 0.01 0.16 -0.75 4.62 4.24 1b5dA1 PHE 176 HB2 0.02 -0.03 -0.04 -0.04 3.15 3.06 1b5dA1 PHE 176 HB3 -0.04 0.19 0.03 -0.04 3.06 3.20 1b5dA1 PHE 176 HD2 -0.47 -0.04 -0.20 -0.04 7.28 6.53 1b5dA1 PHE 176 HE2 -1.13 0.03 -0.28 -0.04 7.38 5.97 1b5dA1 PHE 176 HZ -0.53 0.05 -0.05 -0.04 7.32 6.74 1b5dA1 ARG 177 H 0.22 0.18 -0.38 -0.55 8.46 7.93 1b5dA1 ARG 177 HA 0.03 0.26 0.46 -0.75 4.34 4.33 1b5dA1 ARG 177 HB2 0.23 0.05 0.17 -0.04 1.90 2.30 1b5dA1 ARG 177 HB3 0.22 0.03 0.18 -0.04 1.80 2.18 1b5dA1 ARG 177 HG2 0.17 -0.05 -0.11 -0.04 1.67 1.64 1b5dA1 ARG 177 HG3 0.18 0.07 0.03 -0.04 1.67 1.91 1b5dA1 ARG 177 HD2 0.11 -0.26 0.09 -0.04 3.22 3.12 1b5dA1 ARG 177 HD3 0.14 0.16 0.03 -0.04 3.22 3.51 1b5dA1 ASN 178 H 0.22 0.48 -0.04 -0.55 8.53 8.65 1b5dA1 ASN 178 HA 0.23 0.00 0.47 -0.75 4.76 4.71 1b5dA1 ASN 178 HB2 0.28 0.10 0.20 -0.04 2.88 3.42 1b5dA1 ASN 178 HB3 0.30 -0.04 0.05 -0.04 2.79 3.06 1b5dA1 ASN 178 HD21 0.21 -0.06 0.01 -0.04 7.03 7.15 1b5dA1 ASN 178 HD22 0.32 -0.01 -0.01 -0.04 7.74 8.00 1b5dA1 ASP 179 H 0.27 0.68 -0.00 -0.55 8.40 8.80 1b5dA1 ASP 179 HA 0.52 -0.01 0.27 -0.75 4.63 4.67 1b5dA1 ASP 179 HB2 0.50 0.06 -0.01 -0.04 2.71 3.23 1b5dA1 ASP 179 HB3 0.66 -0.03 -0.08 -0.04 2.70 3.21 1b5dA1 TYR 180 H -0.02 0.66 -0.17 -0.55 8.29 8.20 1b5dA1 TYR 180 HA 0.06 -0.01 0.58 -0.75 4.56 4.44 1b5dA1 TYR 180 HB2 -1.50 -0.03 0.08 -0.04 3.06 1.56 1b5dA1 TYR 180 HB3 -0.54 0.19 0.14 -0.04 2.98 2.74 1b5dA1 TYR 180 HD2 -0.25 0.00 -0.09 -0.04 7.15 6.77 1b5dA1 TYR 180 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 1b5dA1 ALA 181 H 0.19 0.50 -0.10 -0.55 8.40 8.45 1b5dA1 ALA 181 HA 0.10 0.02 0.47 -0.75 4.34 4.17 1b5dA1 ALA 181 HB3 0.20 0.05 0.18 -0.04 1.41 1.80 1b5dA1 TRP 182 H 0.45 0.42 -0.24 -0.55 7.97 8.06 1b5dA1 TRP 182 HA 0.20 0.01 0.24 -0.75 4.62 4.31 1b5dA1 TRP 182 HB2 0.40 -0.03 0.06 -0.04 3.23 3.62 1b5dA1 TRP 182 HB3 0.33 0.14 0.16 -0.04 3.23 3.81 1b5dA1 TRP 182 HD1 0.22 0.04 -0.08 -0.04 7.22 7.36 1b5dA1 TRP 182 HE1 0.15 0.03 -0.10 -0.04 10.20 10.23 1b5dA1 TRP 182 HE3 0.22 0.01 -0.01 -0.04 7.59 7.78 1b5dA1 TRP 182 HZ2 -0.48 0.14 -0.19 -0.04 7.44 6.87 1b5dA1 TRP 182 HZ3 0.19 0.05 -0.05 -0.04 7.13 7.29 1b5dA1 TRP 182 HH2 -0.96 0.05 -0.14 -0.04 7.19 6.10 1b5dA1 GLN 183 H 0.25 0.54 -0.04 -0.55 8.47 8.68 1b5dA1 GLN 183 HA -0.25 0.00 0.38 -0.75 4.36 3.73 1b5dA1 GLN 183 HB2 0.18 0.06 0.16 -0.04 2.15 2.51 1b5dA1 GLN 183 HB3 0.06 -0.03 0.04 -0.04 2.02 2.05 1b5dA1 GLN 183 HG2 0.41 0.25 0.10 -0.04 2.40 3.12 1b5dA1 GLN 183 HG3 0.10 -0.06 -0.02 -0.04 2.39 2.37 1b5dA1 GLN 183 HE21 -0.00 0.00 -0.08 -0.04 6.97 6.85 1b5dA1 GLN 183 HE22 0.13 -0.03 -0.06 -0.04 7.69 7.70 1b5dA1 LYS 184 H -0.22 0.68 -0.21 -0.55 8.42 8.11 1b5dA1 LYS 184 HA -0.13 0.02 0.45 -0.75 4.32 3.90 1b5dA1 LYS 184 HB2 -0.69 0.03 0.09 -0.04 1.87 1.26 1b5dA1 LYS 184 HB3 -0.16 0.12 0.18 -0.04 1.79 1.88 1b5dA1 LYS 184 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1b5dA1 LYS 184 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 1b5dA1 LYS 184 HD2 -0.04 -0.06 0.10 -0.04 1.69 1.66 1b5dA1 LYS 184 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1b5dA1 LYS 184 HE2 0.09 0.02 -0.01 -0.04 2.99 3.04 1b5dA1 LYS 184 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1b5dA1 TYR 185 H 0.08 0.58 -0.05 -0.55 8.29 8.34 1b5dA1 TYR 185 HA -0.03 -0.01 0.37 -0.75 4.56 4.14 1b5dA1 TYR 185 HB2 0.07 0.02 0.11 -0.04 3.06 3.22 1b5dA1 TYR 185 HB3 -0.12 0.18 0.20 -0.04 2.98 3.19 1b5dA1 TYR 185 HD2 -0.12 0.01 -0.09 -0.04 7.15 6.91 1b5dA1 TYR 185 HE2 0.27 0.00 -0.06 -0.04 6.85 7.02 1b5dA1 VAL 186 H -0.29 0.54 -0.14 -0.55 8.24 7.81 1b5dA1 VAL 186 HA -0.24 0.01 0.34 -0.75 4.13 3.48 1b5dA1 VAL 186 HB -0.33 0.08 0.08 -0.04 2.12 1.91 1b5dA1 VAL 186 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.71 1b5dA1 VAL 186 HG23 -1.28 0.05 -0.01 -0.04 0.95 -0.34 1b5dA1 LEU 187 H -0.08 0.51 -0.20 -0.55 8.37 8.05 1b5dA1 LEU 187 HA -0.01 0.01 0.37 -0.75 4.35 3.97 1b5dA1 LEU 187 HB2 0.10 0.02 0.09 -0.04 1.64 1.80 1b5dA1 LEU 187 HB3 -0.01 0.10 0.18 -0.04 1.64 1.87 1b5dA1 LEU 187 HG 0.03 -0.04 -0.18 -0.04 1.64 1.40 1b5dA1 LEU 187 HD13 0.14 0.01 -0.08 -0.04 0.93 0.95 1b5dA1 LEU 187 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.83 1b5dA1 ASP 188 H -0.08 0.67 -0.06 -0.55 8.40 8.39 1b5dA1 ASP 188 HA -0.03 -0.01 0.43 -0.75 4.63 4.27 1b5dA1 ASP 188 HB2 -0.13 0.12 0.17 -0.04 2.71 2.83 1b5dA1 ASP 188 HB3 -0.07 -0.05 0.03 -0.04 2.70 2.57 1b5dA1 LYS 189 H -0.23 0.62 -0.12 -0.55 8.42 8.13 1b5dA1 LYS 189 HA -0.13 -0.02 0.37 -0.75 4.32 3.79 1b5dA1 LYS 189 HB2 -0.35 0.18 0.16 -0.04 1.87 1.81 1b5dA1 LYS 189 HB3 -0.04 0.04 0.03 -0.04 1.79 1.78 1b5dA1 LYS 189 HG2 -0.29 -0.02 0.01 -0.04 1.46 1.12 1b5dA1 LYS 189 HG3 -0.15 -0.03 -0.03 -0.04 1.46 1.21 1b5dA1 LYS 189 HD2 -0.01 0.01 -0.13 -0.04 1.69 1.52 1b5dA1 LYS 189 HD3 -0.05 -0.05 0.05 -0.04 1.68 1.59 1b5dA1 LYS 189 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.84 1b5dA1 LYS 189 HE3 -0.10 -0.00 -0.02 -0.04 2.99 2.82 1b5dA1 LEU 190 H -0.03 0.64 -0.13 -0.55 8.37 8.31 1b5dA1 LEU 190 HA 0.06 -0.02 0.33 -0.75 4.35 3.96 1b5dA1 LEU 190 HB2 -0.18 0.03 0.06 -0.04 1.64 1.51 1b5dA1 LEU 190 HB3 -0.17 0.10 0.07 -0.04 1.64 1.61 1b5dA1 LEU 190 HG -0.17 -0.01 -0.22 -0.04 1.64 1.19 1b5dA1 LEU 190 HD13 -0.41 -0.01 -0.07 -0.04 0.93 0.40 1b5dA1 LEU 190 HD23 -0.65 -0.00 -0.15 -0.04 0.89 0.04 1b5dA1 VAL 191 H -0.02 0.57 -0.18 -0.55 8.24 8.06 1b5dA1 VAL 191 HA 0.07 0.01 0.37 -0.75 4.13 3.83 1b5dA1 VAL 191 HB 0.01 0.12 0.11 -0.04 2.12 2.32 1b5dA1 VAL 191 HG13 0.07 -0.06 -0.26 -0.04 0.97 0.69 1b5dA1 VAL 191 HG23 0.02 0.05 -0.10 -0.04 0.95 0.88 1b5dA1 SER 192 H -0.01 0.56 -0.13 -0.55 8.46 8.33 1b5dA1 SER 192 HA -0.00 0.01 0.38 -0.75 4.49 4.12 1b5dA1 SER 192 HB2 -0.02 0.14 0.17 -0.04 3.95 4.20 1b5dA1 SER 192 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.82 1b5dA1 ASP 193 H 0.03 0.59 -0.08 -0.55 8.40 8.38 1b5dA1 ASP 193 HA 0.02 -0.00 0.30 -0.75 4.63 4.19 1b5dA1 ASP 193 HB2 0.08 0.10 0.09 -0.04 2.71 2.94 1b5dA1 ASP 193 HB3 0.06 -0.03 -0.03 -0.04 2.70 2.65 1b5dA1 LEU 194 H 0.03 0.50 -0.22 -0.55 8.37 8.13 1b5dA1 LEU 194 HA 0.01 0.07 0.60 -0.75 4.35 4.29 1b5dA1 LEU 194 HB2 0.15 0.10 0.11 -0.04 1.64 1.96 1b5dA1 LEU 194 HB3 0.21 -0.03 -0.04 -0.04 1.64 1.73 1b5dA1 LEU 194 HG -0.01 -0.01 -0.02 -0.04 1.64 1.55 1b5dA1 LEU 194 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.77 1b5dA1 LEU 194 HD23 0.04 0.02 -0.08 -0.04 0.89 0.83 1b5dA1 ASN 195 H 0.01 0.58 -0.08 -0.55 8.53 8.49 1b5dA1 ASN 195 HA -0.13 0.03 0.52 -0.75 4.76 4.42 1b5dA1 ASN 195 HB2 -0.01 0.14 0.18 -0.04 2.88 3.15 1b5dA1 ASN 195 HB3 -0.04 -0.07 0.02 -0.04 2.79 2.66 1b5dA1 ASN 195 HD21 0.04 0.44 0.04 -0.04 7.03 7.51 1b5dA1 ASN 195 HD22 0.01 -0.08 -0.05 -0.04 7.74 7.58 1b5dA1 ALA 196 H -0.02 0.54 -0.17 -0.55 8.40 8.21 1b5dA1 ALA 196 HA -0.02 0.00 0.37 -0.75 4.34 3.94 1b5dA1 ALA 196 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1b5dA1 GLY 197 H -0.03 0.28 -0.58 -0.55 8.43 7.55 1b5dA1 GLY 197 HA2 -0.02 0.02 0.52 -0.51 4.01 4.02 1b5dA1 GLY 197 HA3 -0.02 0.05 0.30 -0.51 4.01 3.83 1b5dA1 ASP 198 H -0.06 0.37 -0.30 -0.55 8.40 7.87 1b5dA1 ASP 198 HA -0.04 0.03 0.64 -0.75 4.63 4.51 1b5dA1 ASP 198 HB2 -0.05 0.13 -0.22 -0.04 2.71 2.54 1b5dA1 ASP 198 HB3 -0.10 0.01 0.10 -0.04 2.70 2.67 1b5dA1 SER 199 H -0.05 0.16 0.12 -0.55 8.46 8.15 1b5dA1 SER 199 HA -0.06 0.20 0.28 -0.75 4.49 4.15 1b5dA1 SER 199 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1b5dA1 SER 199 HB3 -0.03 0.05 0.10 -0.04 3.93 4.01 1b5dA1 THR 200 H -0.07 0.05 -0.33 -0.55 8.28 7.38 1b5dA1 THR 200 HA -0.06 0.18 0.69 -0.75 4.39 4.45 1b5dA1 THR 200 HB -0.04 0.02 0.10 -0.04 4.32 4.36 1b5dA1 THR 200 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 1b5dA1 ARG 201 H -0.18 0.43 -0.20 -0.55 8.46 7.96 1b5dA1 ARG 201 HA -0.32 0.05 0.39 -0.75 4.34 3.72 1b5dA1 ARG 201 HB2 -0.44 0.11 0.17 -0.04 1.90 1.70 1b5dA1 ARG 201 HB3 -1.51 -0.07 -0.03 -0.04 1.80 0.15 1b5dA1 ARG 201 HG2 -0.30 -0.03 -0.00 -0.04 1.67 1.30 1b5dA1 ARG 201 HG3 -0.20 -0.10 0.03 -0.04 1.67 1.36 1b5dA1 ARG 201 HD2 -0.16 0.23 0.10 -0.04 3.22 3.35 1b5dA1 ARG 201 HD3 -0.25 -0.10 -0.09 -0.04 3.22 2.74 1b5dA1 GLN 202 H -0.21 0.13 -0.05 -0.55 8.47 7.80 1b5dA1 GLN 202 HA -0.06 0.00 0.28 -0.75 4.36 3.82 1b5dA1 GLN 202 HB2 -0.03 0.18 -0.06 -0.04 2.15 2.19 1b5dA1 GLN 202 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.05 1b5dA1 GLN 202 HG2 -0.07 -0.02 -0.43 -0.04 2.40 1.84 1b5dA1 GLN 202 HG3 -0.03 -0.05 -0.08 -0.04 2.39 2.19 1b5dA1 GLN 202 HE21 -0.03 -0.10 0.05 -0.04 6.97 6.85 1b5dA1 GLN 202 HE22 -0.03 -0.04 0.05 -0.04 7.69 7.63 1b5dA1 TYR 203 H -0.16 -0.04 -0.19 -0.55 8.29 7.36 1b5dA1 TYR 203 HA 0.00 0.36 0.57 -0.75 4.56 4.74 1b5dA1 TYR 203 HB2 -0.01 -0.06 -0.06 -0.04 3.06 2.89 1b5dA1 TYR 203 HB3 -0.00 -0.00 -0.14 -0.04 2.98 2.79 1b5dA1 TYR 203 HD2 -0.01 0.06 -0.14 -0.04 7.15 7.02 1b5dA1 TYR 203 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 1b5dA1 LYS 204 H 0.12 0.60 0.43 -0.55 8.42 9.02 1b5dA1 LYS 204 HA 0.06 0.08 0.81 -0.75 4.32 4.51 1b5dA1 LYS 204 HB2 0.06 0.08 -0.07 -0.04 1.87 1.90 1b5dA1 LYS 204 HB3 0.05 -0.00 0.04 -0.04 1.79 1.84 1b5dA1 LYS 204 HG2 0.04 -0.03 0.14 -0.04 1.46 1.57 1b5dA1 LYS 204 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 1b5dA1 LYS 204 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1b5dA1 LYS 204 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 1b5dA1 LYS 204 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 1b5dA1 LYS 204 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 1b5dA1 ALA 205 H 0.04 0.10 0.14 -0.55 8.40 8.14 1b5dA1 ALA 205 HA 0.03 0.06 0.68 -0.75 4.34 4.36 1b5dA1 ALA 205 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1b5dA1 GLY 206 H 0.03 0.60 0.15 -0.55 8.43 8.66 1b5dA1 GLY 206 HA2 0.03 0.18 0.76 -0.51 4.01 4.47 1b5dA1 GLY 206 HA3 0.02 -0.05 0.16 -0.51 4.01 3.63 1b5dA1 SER 207 H 0.02 0.11 0.09 -0.55 8.46 8.14 1b5dA1 SER 207 HA 0.06 0.13 0.43 -0.75 4.49 4.36 1b5dA1 SER 207 HB2 0.03 -0.01 0.07 -0.04 3.95 3.99 1b5dA1 SER 207 HB3 0.05 0.00 -0.11 -0.04 3.93 3.83 1b5dA1 ILE 208 H 0.12 0.20 0.17 -0.55 8.25 8.18 1b5dA1 ILE 208 HA 0.06 0.26 1.05 -0.75 4.18 4.79 1b5dA1 ILE 208 HB 0.29 -0.01 0.22 -0.04 1.89 2.35 1b5dA1 ILE 208 HG12 0.07 0.03 -0.05 -0.04 1.49 1.50 1b5dA1 ILE 208 HG13 0.12 0.06 -0.01 -0.04 1.21 1.34 1b5dA1 ILE 208 HG23 0.34 -0.02 -0.11 -0.04 0.93 1.10 1b5dA1 ILE 208 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1b5dA1 ILE 209 H 0.01 0.83 0.31 -0.55 8.25 8.85 1b5dA1 ILE 209 HA 0.03 0.12 0.99 -0.75 4.18 4.56 1b5dA1 ILE 209 HB -0.04 0.01 0.22 -0.04 1.89 2.03 1b5dA1 ILE 209 HG12 0.00 -0.00 -0.08 -0.04 1.49 1.38 1b5dA1 ILE 209 HG13 0.02 -0.07 -0.24 -0.04 1.21 0.88 1b5dA1 ILE 209 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1b5dA1 ILE 209 HD13 -0.02 0.03 -0.08 -0.04 0.88 0.77 1b5dA1 TRP 210 H -0.09 0.77 0.32 -0.55 7.97 8.43 1b5dA1 TRP 210 HA -0.19 0.12 0.84 -0.75 4.62 4.63 1b5dA1 TRP 210 HB2 -0.50 -0.01 0.00 -0.04 3.23 2.68 1b5dA1 TRP 210 HB3 -1.56 -0.06 0.04 -0.04 3.23 1.60 1b5dA1 TRP 210 HD1 0.03 -0.03 -0.28 -0.04 7.22 6.89 1b5dA1 TRP 210 HE1 0.31 -0.08 -0.18 -0.04 10.20 10.21 1b5dA1 TRP 210 HE3 0.04 0.01 -0.18 -0.04 7.59 7.42 1b5dA1 TRP 210 HZ2 0.15 -0.08 -0.16 -0.04 7.44 7.31 1b5dA1 TRP 210 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.06 1b5dA1 TRP 210 HH2 0.06 0.04 -0.47 -0.04 7.19 6.77 1b5dA1 ASN 211 H -0.37 0.70 0.31 -0.55 8.53 8.63 1b5dA1 ASN 211 HA -0.03 0.35 1.03 -0.75 4.76 5.36 1b5dA1 ASN 211 HB2 -0.16 0.02 0.22 -0.04 2.88 2.92 1b5dA1 ASN 211 HB3 -0.08 0.00 -0.02 -0.04 2.79 2.66 1b5dA1 ASN 211 HD21 -0.08 -0.02 -0.14 -0.04 7.03 6.76 1b5dA1 ASN 211 HD22 -0.12 -0.01 -0.17 -0.04 7.74 7.40 1b5dA1 VAL 212 H 0.07 0.75 0.14 -0.55 8.24 8.64 1b5dA1 VAL 212 HA -0.02 0.28 0.94 -0.75 4.13 4.58 1b5dA1 VAL 212 HB 0.19 -0.05 -0.15 -0.04 2.12 2.06 1b5dA1 VAL 212 HG13 0.13 -0.04 -0.45 -0.04 0.97 0.57 1b5dA1 VAL 212 HG23 0.33 0.01 -0.41 -0.04 0.95 0.84 1b5dA1 GLY 213 H 0.00 0.52 0.10 -0.55 8.43 8.51 1b5dA1 GLY 213 HA2 0.00 0.00 0.62 -0.51 4.01 4.12 1b5dA1 GLY 213 HA3 -0.00 0.13 0.48 -0.51 4.01 4.11 1b5dA1 SER 214 H 0.06 0.44 0.13 -0.55 8.46 8.55 1b5dA1 SER 214 HA 0.06 0.28 0.89 -0.75 4.49 4.97 1b5dA1 SER 214 HB2 0.02 0.06 -0.03 -0.04 3.95 3.96 1b5dA1 SER 214 HB3 0.07 0.00 0.18 -0.04 3.93 4.15 1b5dA1 LEU 215 H 0.08 0.75 0.17 -0.55 8.37 8.83 1b5dA1 LEU 215 HA 0.03 0.18 0.94 -0.75 4.35 4.74 1b5dA1 LEU 215 HB2 0.16 -0.01 -0.01 -0.04 1.64 1.74 1b5dA1 LEU 215 HB3 0.05 0.02 0.20 -0.04 1.64 1.87 1b5dA1 LEU 215 HG -0.04 -0.04 -0.24 -0.04 1.64 1.29 1b5dA1 LEU 215 HD13 0.13 0.04 -0.10 -0.04 0.93 0.96 1b5dA1 LEU 215 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 1b5dA1 HIS 216 H -0.44 0.47 0.32 -0.55 8.41 8.21 1b5dA1 HIS 216 HA -0.02 0.29 1.20 -0.75 4.63 5.35 1b5dA1 HIS 216 HB2 -0.16 0.07 -0.05 -0.04 3.26 3.09 1b5dA1 HIS 216 HB3 -0.07 0.04 -0.25 -0.04 3.20 2.88 1b5dA1 HIS 216 HD2 -0.01 0.17 -0.28 -0.04 6.97 6.80 1b5dA1 HIS 216 HE1 0.04 -0.05 -0.09 -0.04 7.75 7.60 1b5dA1 VAL 217 H 0.10 0.64 0.29 -0.55 8.24 8.72 1b5dA1 VAL 217 HA 0.07 -0.07 0.96 -0.75 4.13 4.35 1b5dA1 VAL 217 HB 0.22 0.01 0.09 -0.04 2.12 2.39 1b5dA1 VAL 217 HG13 0.13 0.05 -0.14 -0.04 0.97 0.98 1b5dA1 VAL 217 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1b5dA1 TYR 218 H 0.28 0.02 0.15 -0.55 8.29 8.19 1b5dA1 TYR 218 HA -0.06 0.31 0.79 -0.75 4.56 4.84 1b5dA1 TYR 218 HB2 -0.03 -0.07 0.11 -0.04 3.06 3.03 1b5dA1 TYR 218 HB3 -0.15 -0.03 0.08 -0.04 2.98 2.84 1b5dA1 TYR 218 HD2 0.04 -0.04 0.05 -0.04 7.15 7.15 1b5dA1 TYR 218 HE2 0.10 -0.04 0.00 -0.04 6.85 6.87 1b5dA1 SER 219 H -0.27 0.37 0.28 -0.55 8.46 8.30 1b5dA1 SER 219 HA -2.79 0.07 0.18 -0.75 4.49 1.19 1b5dA1 SER 219 HB2 -0.51 0.05 0.11 -0.04 3.95 3.56 1b5dA1 SER 219 HB3 -0.50 0.13 0.21 -0.04 3.93 3.73 1b5dA1 ARG 220 H -0.28 0.06 -0.19 -0.55 8.46 7.50 1b5dA1 ARG 220 HA -0.15 0.18 0.44 -0.75 4.34 4.06 1b5dA1 ARG 220 HB2 -0.21 0.07 0.13 -0.04 1.90 1.85 1b5dA1 ARG 220 HB3 -0.20 0.03 0.10 -0.04 1.80 1.70 1b5dA1 ARG 220 HG2 -0.33 -0.12 -0.03 -0.04 1.67 1.14 1b5dA1 ARG 220 HG3 -1.03 0.01 -0.22 -0.04 1.67 0.39 1b5dA1 ARG 220 HD2 -0.21 0.05 -0.00 -0.04 3.22 3.01 1b5dA1 ARG 220 HD3 -0.20 0.05 0.01 -0.04 3.22 3.04 1b5dA1 HIS 221 H -0.23 0.51 -0.35 -0.55 8.41 7.80 1b5dA1 HIS 221 HA -0.13 0.21 0.91 -0.75 4.63 4.86 1b5dA1 HIS 221 HB2 -0.08 0.06 0.08 -0.04 3.26 3.28 1b5dA1 HIS 221 HB3 -0.19 -0.04 0.16 -0.04 3.20 3.08 1b5dA1 HIS 221 HD2 -0.07 -0.12 0.06 -0.04 6.97 6.79 1b5dA1 HIS 221 HE1 -0.05 0.05 -0.02 -0.04 7.75 7.70 1b5dA1 PHE 222 H -0.08 0.54 -0.17 -0.55 8.34 8.07 1b5dA1 PHE 222 HA -0.24 0.02 0.36 -0.75 4.62 4.01 1b5dA1 PHE 222 HB2 -0.13 0.20 0.17 -0.04 3.15 3.35 1b5dA1 PHE 222 HB3 -0.75 -0.01 -0.01 -0.04 3.06 2.25 1b5dA1 PHE 222 HD2 -0.13 -0.02 -0.09 -0.04 7.28 7.00 1b5dA1 PHE 222 HE2 -0.26 0.00 -0.13 -0.04 7.38 6.95 1b5dA1 PHE 222 HZ -0.02 -0.04 -0.43 -0.04 7.32 6.80 1b5dA1 TYR 223 H 0.17 0.24 -0.27 -0.55 8.29 7.87 1b5dA1 TYR 223 HA -0.21 0.01 0.24 -0.75 4.56 3.85 1b5dA1 TYR 223 HB2 -1.91 0.00 -0.09 -0.04 3.06 1.02 1b5dA1 TYR 223 HB3 -0.37 0.24 0.01 -0.04 2.98 2.82 1b5dA1 TYR 223 HD2 -0.30 0.03 -0.15 -0.04 7.15 6.69 1b5dA1 TYR 223 HE2 -0.05 0.14 -0.02 -0.04 6.85 6.88 1b5dA1 LEU 224 H -0.84 0.25 -0.42 -0.55 8.37 6.82 1b5dA1 LEU 224 HA -0.33 0.06 0.36 -0.75 4.35 3.68 1b5dA1 LEU 224 HB2 -0.44 0.19 0.11 -0.04 1.64 1.46 1b5dA1 LEU 224 HB3 -0.31 0.01 -0.05 -0.04 1.64 1.25 1b5dA1 LEU 224 HG -1.17 -0.01 0.03 -0.04 1.64 0.44 1b5dA1 LEU 224 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.68 1b5dA1 LEU 224 HD23 -0.11 0.04 0.04 -0.04 0.89 0.81 1b5dA1 VAL 225 H -0.37 0.28 -0.14 -0.55 8.24 7.46 1b5dA1 VAL 225 HA -0.86 0.07 0.40 -0.75 4.13 2.98 1b5dA1 VAL 225 HB -0.26 0.10 0.07 -0.04 2.12 1.98 1b5dA1 VAL 225 HG13 -0.17 0.02 -0.19 -0.04 0.97 0.60 1b5dA1 VAL 225 HG23 -0.36 0.01 -0.01 -0.04 0.95 0.55 1b5dA1 ASP 226 H -0.08 0.57 -0.08 -0.55 8.40 8.27 1b5dA1 ASP 226 HA 0.19 0.06 0.37 -0.75 4.63 4.49 1b5dA1 ASP 226 HB2 0.16 0.03 0.01 -0.04 2.71 2.87 1b5dA1 ASP 226 HB3 0.34 0.05 0.06 -0.04 2.70 3.10 1b5dA1 HIS 227 H 0.25 0.50 -0.25 -0.55 8.41 8.37 1b5dA1 HIS 227 HA 0.24 0.04 0.27 -0.75 4.63 4.43 1b5dA1 HIS 227 HB2 0.35 0.04 0.06 -0.04 3.26 3.67 1b5dA1 HIS 227 HB3 0.15 0.06 0.04 -0.04 3.20 3.41 1b5dA1 HIS 227 HD2 0.17 0.17 -0.30 -0.04 6.97 6.96 1b5dA1 HIS 227 HE1 0.08 0.03 -0.02 -0.04 7.75 7.80 1b5dA1 TRP 228 H 0.33 0.46 -0.18 -0.55 7.97 8.04 1b5dA1 TRP 228 HA 0.10 -0.06 0.50 -0.75 4.62 4.40 1b5dA1 TRP 228 HB2 0.23 0.09 0.06 -0.04 3.23 3.57 1b5dA1 TRP 228 HB3 0.08 0.07 0.10 -0.04 3.23 3.43 1b5dA1 TRP 228 HD1 0.22 -0.07 -0.75 -0.04 7.22 6.57 1b5dA1 TRP 228 HE1 0.06 0.04 -0.09 -0.04 10.20 10.17 1b5dA1 TRP 228 HE3 0.37 0.08 -0.19 -0.04 7.59 7.81 1b5dA1 TRP 228 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 1b5dA1 TRP 228 HZ3 0.51 -0.00 -0.18 -0.04 7.13 7.42 1b5dA1 TRP 228 HH2 0.08 -0.03 -0.11 -0.04 7.19 7.08 1b5dA1 TRP 229 H 0.47 0.58 -0.21 -0.55 7.97 8.26 1b5dA1 TRP 229 HA -0.28 -0.01 0.37 -0.75 4.62 3.94 1b5dA1 TRP 229 HB2 0.14 0.02 0.12 -0.04 3.23 3.46 1b5dA1 TRP 229 HB3 0.03 0.14 0.16 -0.04 3.23 3.53 1b5dA1 TRP 229 HD1 0.01 -0.01 -0.08 -0.04 7.22 7.10 1b5dA1 TRP 229 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.11 1b5dA1 TRP 229 HE3 0.34 -0.01 0.00 -0.04 7.59 7.88 1b5dA1 TRP 229 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1b5dA1 TRP 229 HZ3 0.18 -0.01 0.05 -0.04 7.13 7.30 1b5dA1 TRP 229 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.12 1b5dA1 LYS 230 H 0.02 0.35 -0.22 -0.55 8.42 8.02 1b5dA1 LYS 230 HA -0.22 0.06 0.47 -0.75 4.32 3.88 1b5dA1 LYS 230 HB2 -0.11 0.05 0.10 -0.04 1.87 1.88 1b5dA1 LYS 230 HB3 -0.09 -0.04 -0.01 -0.04 1.79 1.61 1b5dA1 LYS 230 HG2 0.09 -0.03 0.00 -0.04 1.46 1.47 1b5dA1 LYS 230 HG3 0.17 0.19 0.04 -0.04 1.46 1.81 1b5dA1 LYS 230 HD2 0.06 0.01 -0.00 -0.04 1.69 1.72 1b5dA1 LYS 230 HD3 0.04 -0.01 0.01 -0.04 1.68 1.67 1b5dA1 LYS 230 HE2 0.24 -0.07 -0.08 -0.04 2.99 3.04 1b5dA1 LYS 230 HE3 0.09 0.00 0.05 -0.04 2.99 3.09 1b5dA1 THR 231 H -0.31 0.31 0.00 -0.55 8.28 7.73 1b5dA1 THR 231 HA -0.22 0.22 0.96 -0.75 4.39 4.60 1b5dA1 THR 231 HB -0.16 -0.04 0.04 -0.04 4.32 4.12 1b5dA1 THR 231 HG23 -0.32 0.00 -0.06 -0.04 1.22 0.80 1b5dA1 GLY 232 H -0.47 0.39 0.25 -0.55 8.43 8.06 1b5dA1 GLY 232 HA2 -0.93 0.07 0.32 -0.51 4.01 2.95 1b5dA1 GLY 232 HA3 -0.30 0.13 0.63 -0.51 4.01 3.95 1b5dA1 GLU 233 H -0.00 0.09 -0.14 -0.55 8.60 8.00 1b5dA1 GLU 233 HA 0.26 0.13 0.79 -0.75 4.29 4.72 1b5dA1 GLU 233 HB2 0.38 0.00 0.01 -0.04 2.09 2.44 1b5dA1 GLU 233 HB3 0.31 0.01 -0.01 -0.04 1.99 2.26 1b5dA1 GLU 233 HG2 0.16 -0.01 -0.00 -0.04 2.34 2.44 1b5dA1 GLU 233 HG3 0.10 0.07 -0.18 -0.04 2.34 2.29 1b5dA1 THR 234 H 0.38 0.18 0.15 -0.55 8.28 8.44 1b5dA1 THR 234 HA 0.62 0.14 0.32 -0.75 4.39 4.71 1b5dA1 THR 234 HB 0.41 0.01 0.16 -0.04 4.32 4.85 1b5dA1 THR 234 HG23 0.16 0.03 0.00 -0.04 1.22 1.37 1b5dA1 HIS 235 H 0.34 0.21 -0.39 -0.55 8.41 8.02 1b5dA1 HIS 235 HA 0.12 0.01 0.66 -0.75 4.63 4.67 1b5dA1 HIS 235 HB2 0.08 0.17 -0.38 -0.04 3.26 3.09 1b5dA1 HIS 235 HB3 0.09 0.00 -0.12 -0.04 3.20 3.13 1b5dA1 HIS 235 HD2 0.04 0.03 -0.21 -0.04 6.97 6.79 1b5dA1 HIS 235 HE1 0.09 -0.02 -0.09 -0.04 7.75 7.69 1b5dA1 ILE 236 H -0.35 0.24 0.10 -0.55 8.25 7.70 1b5dA1 ILE 236 HA -0.29 0.14 0.21 -0.75 4.18 3.49 1b5dA1 ILE 236 HB -0.07 0.13 -0.37 -0.04 1.89 1.55 1b5dA1 ILE 236 HG12 -1.29 0.07 -0.15 -0.04 1.49 0.08 1b5dA1 ILE 236 HG13 -0.30 -0.09 -0.59 -0.04 1.21 0.19 1b5dA1 ILE 236 HG23 -0.27 0.01 -0.04 -0.04 0.93 0.59 1b5dA1 ILE 236 HD13 0.09 -0.00 -0.20 -0.04 0.88 0.72 1b5dA1 SER 237 H -0.12 0.17 0.05 -0.55 8.46 8.01 1b5dA1 SER 237 HA 0.01 0.08 0.59 -0.75 4.49 4.42 1b5dA1 SER 237 HB2 0.04 0.10 0.12 -0.04 3.95 4.17 1b5dA1 SER 237 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 1b5dA1 LYS 238 H 0.02 0.16 0.19 -0.55 8.42 8.24 1b5dA1 LYS 238 HA -0.36 0.10 0.39 -0.75 4.32 3.70 1b5dA1 LYS 238 HB2 -0.21 -0.01 0.16 -0.04 1.87 1.78 1b5dA1 LYS 238 HB3 -0.09 -0.03 0.14 -0.04 1.79 1.77 1b5dA1 LYS 238 HG2 -0.18 0.01 0.02 -0.04 1.46 1.27 1b5dA1 LYS 238 HG3 -0.20 0.08 -0.05 -0.04 1.46 1.24 1b5dA1 LYS 238 HD2 -1.20 -0.04 0.08 -0.04 1.69 0.49 1b5dA1 LYS 238 HD3 -0.90 -0.03 0.08 -0.04 1.68 0.79 1b5dA1 LYS 238 HE2 -0.20 -0.01 0.05 -0.04 2.99 2.79 1b5dA1 LYS 238 HE3 -0.20 0.14 0.05 -0.04 2.99 2.94 1b5dA1 LYS 239 H -0.01 -0.06 -0.28 -0.55 8.42 7.52 1b5dA1 LYS 239 HA -0.01 0.18 0.40 -0.75 4.32 4.13 1b5dA1 LYS 239 HB2 0.01 -0.06 0.01 -0.04 1.87 1.79 1b5dA1 LYS 239 HB3 -0.00 0.08 0.01 -0.04 1.79 1.84 1b5dA1 LYS 239 HG2 -0.01 0.08 -0.01 -0.04 1.46 1.48 1b5dA1 LYS 239 HG3 -0.00 -0.15 0.04 -0.04 1.46 1.31 1b5dA1 LYS 239 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1b5dA1 LYS 239 HD3 0.01 0.06 -0.00 -0.04 1.68 1.70 1b5dA1 LYS 239 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 1b5dA1 LYS 239 HE3 0.01 -0.05 0.02 -0.04 2.99 2.92 1b5dA1 ASP 240 H 0.01 -0.03 -0.26 -0.55 8.40 7.57 1b5dA1 ASP 240 HA 0.01 0.14 0.46 -0.75 4.63 4.48 1b5dA1 ASP 240 HB2 -0.00 -0.05 0.05 -0.04 2.71 2.67 1b5dA1 ASP 240 HB3 0.01 0.04 0.06 -0.04 2.70 2.76 1b5dA1 TYR 241 H 0.10 0.12 -0.61 -0.55 8.29 7.35 1b5dA1 TYR 241 HA 0.02 0.01 0.39 -0.75 4.56 4.23 1b5dA1 TYR 241 HB2 0.05 -0.04 -0.09 -0.04 3.06 2.94 1b5dA1 TYR 241 HB3 -0.09 0.19 0.01 -0.04 2.98 3.04 1b5dA1 TYR 241 HD2 0.10 0.05 -0.17 -0.04 7.15 7.09 1b5dA1 TYR 241 HE2 0.21 -0.05 -0.40 -0.04 6.85 6.58 1b5dA1 VAL 242 H -0.44 0.20 0.14 -0.55 8.24 7.59 1b5dA1 VAL 242 HA -0.38 0.15 0.69 -0.75 4.13 3.83 1b5dA1 VAL 242 HB -0.12 0.12 -0.11 -0.04 2.12 1.97 1b5dA1 VAL 242 HG13 -0.08 0.00 0.04 -0.04 0.97 0.89 1b5dA1 VAL 242 HG23 -0.10 -0.01 -0.05 -0.04 0.95 0.75 1b5dA1 GLY 243 H -0.26 0.36 0.16 -0.55 8.43 8.14 1b5dA1 GLY 243 HA2 -0.07 0.11 0.35 -0.51 4.01 3.89 1b5dA1 GLY 243 HA3 -0.08 0.08 0.40 -0.51 4.01 3.90 1b5dA1 LYS 244 H 0.02 0.20 0.11 -0.55 8.42 8.20 1b5dA1 LYS 244 HA -0.05 0.17 0.21 -0.75 4.32 3.90 1b5dA1 LYS 244 HB2 -0.19 0.05 0.13 -0.04 1.87 1.82 1b5dA1 LYS 244 HB3 -0.10 0.03 0.07 -0.04 1.79 1.75 1b5dA1 LYS 244 HG2 -0.23 -0.05 0.05 -0.04 1.46 1.19 1b5dA1 LYS 244 HG3 -1.02 0.01 -0.18 -0.04 1.46 0.23 1b5dA1 LYS 244 HD2 -0.19 0.02 -0.01 -0.04 1.69 1.48 1b5dA1 LYS 244 HD3 -0.09 0.01 0.02 -0.04 1.68 1.58 1b5dA1 LYS 244 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1b5dA1 LYS 244 HE3 -0.08 0.00 -0.04 -0.04 2.99 2.83 1b5dA1 TYR 245 H 0.34 0.06 -0.39 -0.55 8.29 7.75 1b5dA1 TYR 245 HA 0.16 0.24 0.69 -0.75 4.56 4.91 1b5dA1 TYR 245 HB2 0.23 -0.03 -0.11 -0.04 3.06 3.11 1b5dA1 TYR 245 HB3 0.20 -0.06 0.07 -0.04 2.98 3.15 1b5dA1 TYR 245 HD2 0.23 -0.00 -0.07 -0.04 7.15 7.27 1b5dA1 TYR 245 HE2 0.11 0.05 -0.06 -0.04 6.85 6.91 1b5dA1 ALA 246 H 0.22 0.24 -0.58 -0.55 8.40 7.73 1b5dA1 ALA 246 HA 0.18 0.11 0.15 -0.75 4.34 4.03 1b5dA1 ALA 246 HB3 0.05 0.03 -0.06 -0.04 1.41 1.39