============================================================================= 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. PHE 12 1.000 9.925 -1.732 -4.821 -99.200 -91.000 PHE 23 1.000 1.851 -11.053 -4.791 -99.200 -91.000 PHE 24 1.000 7.957 -6.043 -2.912 -99.200 -91.000 PHE 25 1.000 0.873 -5.657 -7.617 -99.200 -91.000 PHE 29 1.000 8.549 -4.799 -17.431 -99.200 -91.000 PHE 30 1.000 4.735 -9.410 -11.068 -99.200 -91.000 TRP 31 1.040 11.937 -5.539 -9.898 -99.200 -91.000 TRP6 31 1.020 11.321 -3.628 -11.117 -99.200 -91.000 TRP 49 1.040 -4.436 -10.635 -9.732 -99.200 -91.000 TRP6 49 1.020 -3.414 -9.023 -8.364 -99.200 -91.000 TYR 60 0.840 -7.327 -2.082 1.085 -99.200 -91.000 PHE 69 1.000 -10.881 -4.825 -0.515 -99.200 -91.000 PHE 71 1.000 -8.057 1.482 -2.617 -99.200 -91.000 TYR 76 0.840 -14.499 -0.731 -5.410 -99.200 -91.000 TRP 77 1.040 -10.467 -2.865 -11.347 -99.200 -91.000 TRP6 77 1.020 -10.161 -0.550 -11.593 -99.200 -91.000 TYR 88 0.840 -13.956 -4.300 -12.390 -99.200 -91.000 HIS 93 0.900 -18.767 8.936 -7.699 -99.200 -91.000 PHE 95 1.000 -14.364 8.238 -0.061 -99.200 -91.000 PHE 97 1.000 -15.479 13.314 -6.173 -99.200 -91.000 PHE 100 1.000 -6.465 18.474 -0.702 -99.200 -91.000 PHE 109 1.000 -7.121 -3.186 9.133 -99.200 -91.000 PHE 113 1.000 -6.890 4.758 16.617 -99.200 -91.000 TYR 114 0.840 -10.916 -3.473 15.223 -99.200 -91.000 TYR 117 0.840 -4.166 5.150 10.288 -99.200 -91.000 PHE 118 1.000 -7.744 4.742 1.943 -99.200 -91.000 PHE 119 1.000 -0.048 6.980 4.153 -99.200 -91.000 TYR 124 0.840 -3.408 10.266 9.552 -99.200 -91.000 TRP 125 1.040 -8.570 12.885 3.577 -99.200 -91.000 TRP6 125 1.020 -10.866 13.075 4.024 -99.200 -91.000 TYR 127 0.840 -14.401 4.376 4.608 -99.200 -91.000 TYR 138 0.840 -8.520 13.130 11.011 -99.200 -91.000 PHE 146 1.000 1.742 7.204 12.404 -99.200 -91.000 PHE 157 1.000 5.918 -3.351 3.240 -99.200 -91.000 TYR 158 0.840 0.016 -3.825 10.745 -99.200 -91.000 TYR 163 0.840 8.467 -3.745 15.078 -99.200 -91.000 TYR 164 0.840 1.496 1.263 10.055 -99.200 -91.000 TYR 165 0.840 9.089 -3.313 7.452 -99.200 -91.000 PHE 166 1.000 5.361 4.781 7.074 -99.200 -91.000 PHE 167 1.000 9.542 -0.624 0.813 -99.200 -91.000 PHE 173 1.000 14.655 6.193 6.351 -99.200 -91.000 TYR 175 0.840 6.866 6.291 12.955 -99.200 -91.000 PHE 177 1.000 1.685 3.662 17.506 -99.200 -91.000 TRP 191 1.040 15.289 -8.069 2.471 -99.200 -91.000 TRP6 191 1.020 15.043 -9.829 4.005 -99.200 -91.000 PHE 192 1.000 19.488 -9.098 -7.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxyA12 MET 277 HA -0.27 -0.04 0.13 -0.75 4.52 3.59 2jxyA12 MET 277 HB2 -1.24 -0.02 0.12 -0.04 2.15 0.98 2jxyA12 MET 277 HB3 -2.10 -0.01 0.07 -0.04 2.03 -0.05 2jxyA12 MET 277 HG2 -0.17 -0.02 -0.01 -0.04 2.63 2.40 2jxyA12 MET 277 HG3 -0.22 0.02 -0.21 -0.04 2.56 2.12 2jxyA12 MET 277 HE3 0.08 -0.00 -0.01 -0.04 2.10 2.12 2jxyA12 GLU 278 H -0.03 0.20 -0.04 -0.55 8.60 8.18 2jxyA12 GLU 278 HA -0.02 0.16 0.81 -0.75 4.29 4.49 2jxyA12 GLU 278 HB2 -0.03 0.01 -0.11 -0.04 2.09 1.91 2jxyA12 GLU 278 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.12 2jxyA12 GLU 278 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2jxyA12 GLU 278 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 2jxyA12 PRO 279 HA -0.02 0.18 0.57 -0.51 4.44 4.66 2jxyA12 PRO 279 HB2 -0.09 -0.18 0.07 -0.04 2.28 2.04 2jxyA12 PRO 279 HB3 -0.05 0.16 0.06 -0.04 2.02 2.16 2jxyA12 PRO 279 HG2 0.05 -0.10 0.06 -0.04 2.03 2.00 2jxyA12 PRO 279 HG3 0.19 0.11 0.01 -0.04 2.03 2.29 2jxyA12 PRO 279 HD2 0.08 0.17 -0.08 -0.04 3.68 3.81 2jxyA12 PRO 279 HD3 0.12 0.10 -0.43 -0.04 3.65 3.41 2jxyA12 ALA 280 H -0.06 0.06 0.06 -0.55 8.40 7.92 2jxyA12 ALA 280 HA -0.04 0.13 0.25 -0.75 4.34 3.94 2jxyA12 ALA 280 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.35 2jxyA12 LEU 281 H -0.17 0.10 0.12 -0.55 8.37 7.87 2jxyA12 LEU 281 HA -0.37 -0.01 0.33 -0.75 4.35 3.54 2jxyA12 LEU 281 HB2 -0.47 0.23 -0.32 -0.04 1.64 1.04 2jxyA12 LEU 281 HB3 -1.77 0.03 0.20 -0.04 1.64 0.05 2jxyA12 LEU 281 HG -0.20 -0.08 0.01 -0.04 1.64 1.33 2jxyA12 LEU 281 HD13 0.07 0.03 -0.06 -0.04 0.93 0.93 2jxyA12 LEU 281 HD23 -0.38 -0.01 0.01 -0.04 0.89 0.47 2jxyA12 CYS 282 H -0.13 -0.03 -0.45 -0.55 8.50 7.34 2jxyA12 CYS 282 HA -0.04 0.20 0.79 -0.75 4.58 4.78 2jxyA12 CYS 282 HB2 -0.01 0.14 -0.20 -0.04 2.97 2.86 2jxyA12 CYS 282 HB3 -0.02 -0.02 -0.03 -0.04 2.97 2.86 2jxyA12 ASP 283 H -0.12 0.07 0.00 -0.55 8.40 7.81 2jxyA12 ASP 283 HA -0.05 0.27 0.57 -0.75 4.63 4.67 2jxyA12 ASP 283 HB2 -0.06 -0.10 -0.18 -0.04 2.71 2.33 2jxyA12 ASP 283 HB3 -0.06 0.02 -0.15 -0.04 2.70 2.46 2jxyA12 PRO 284 HA -0.10 -0.01 0.53 -0.51 4.44 4.34 2jxyA12 PRO 284 HB2 -0.05 0.05 0.24 -0.04 2.28 2.48 2jxyA12 PRO 284 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.99 2jxyA12 PRO 284 HG2 -0.04 0.07 0.08 -0.04 2.03 2.11 2jxyA12 PRO 284 HG3 -0.04 0.07 0.06 -0.04 2.03 2.08 2jxyA12 PRO 284 HD2 -0.05 0.16 0.10 -0.04 3.68 3.85 2jxyA12 PRO 284 HD3 -0.04 0.20 0.14 -0.04 3.65 3.91 2jxyA12 ASN 285 H -0.14 0.58 -0.14 -0.55 8.53 8.29 2jxyA12 ASN 285 HA -0.09 0.26 0.90 -0.75 4.76 5.08 2jxyA12 ASN 285 HB2 -0.07 0.05 0.11 -0.04 2.88 2.93 2jxyA12 ASN 285 HB3 -0.07 -0.01 -0.17 -0.04 2.79 2.50 2jxyA12 ASN 285 HD21 -0.10 -0.09 -0.24 -0.04 7.03 6.56 2jxyA12 ASN 285 HD22 -0.11 -0.24 -0.12 -0.04 7.74 7.23 2jxyA12 LEU 286 H -0.22 0.03 -0.02 -0.55 8.37 7.61 2jxyA12 LEU 286 HA -0.38 0.24 0.96 -0.75 4.35 4.42 2jxyA12 LEU 286 HB2 -0.41 -0.11 0.06 -0.04 1.64 1.13 2jxyA12 LEU 286 HB3 -0.59 -0.02 -0.01 -0.04 1.64 0.98 2jxyA12 LEU 286 HG -1.30 0.13 0.09 -0.04 1.64 0.51 2jxyA12 LEU 286 HD13 -0.54 0.02 0.02 -0.04 0.93 0.38 2jxyA12 LEU 286 HD23 -1.13 -0.02 -0.05 -0.04 0.89 -0.35 2jxyA12 SER 287 H -0.53 0.26 0.20 -0.55 8.46 7.85 2jxyA12 SER 287 HA -0.43 0.42 0.79 -0.75 4.49 4.51 2jxyA12 SER 287 HB2 -0.03 0.07 0.10 -0.04 3.95 4.05 2jxyA12 SER 287 HB3 -0.10 -0.01 -0.15 -0.04 3.93 3.62 2jxyA12 PHE 288 H 0.06 0.24 0.21 -0.55 8.34 8.30 2jxyA12 PHE 288 HA 0.20 0.23 0.92 -0.75 4.62 5.22 2jxyA12 PHE 288 HB2 0.20 -0.01 -0.09 -0.04 3.15 3.21 2jxyA12 PHE 288 HB3 0.22 -0.03 0.02 -0.04 3.06 3.22 2jxyA12 PHE 288 HD2 0.31 0.05 -0.10 -0.04 7.28 7.51 2jxyA12 PHE 288 HE2 0.08 -0.02 -0.10 -0.04 7.38 7.30 2jxyA12 PHE 288 HZ -0.29 -0.03 -0.11 -0.04 7.32 6.85 2jxyA12 ASP 289 H 0.41 0.34 0.30 -0.55 8.40 8.90 2jxyA12 ASP 289 HA 0.24 0.22 1.08 -0.75 4.63 5.42 2jxyA12 ASP 289 HB2 0.32 -0.03 0.08 -0.04 2.71 3.04 2jxyA12 ASP 289 HB3 0.24 0.36 -0.02 -0.04 2.70 3.24 2jxyA12 ALA 290 H 0.30 0.21 0.28 -0.55 8.40 8.64 2jxyA12 ALA 290 HA 0.19 0.22 0.70 -0.75 4.34 4.69 2jxyA12 ALA 290 HB3 0.27 0.06 -0.45 -0.04 1.41 1.25 2jxyA12 VAL 291 H 0.07 0.24 0.31 -0.55 8.24 8.32 2jxyA12 VAL 291 HA -0.38 0.31 0.99 -0.75 4.13 4.31 2jxyA12 VAL 291 HB -0.50 0.01 0.10 -0.04 2.12 1.70 2jxyA12 VAL 291 HG13 -0.47 0.04 -0.14 -0.04 0.97 0.36 2jxyA12 VAL 291 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.79 2jxyA12 THR 292 H -0.38 0.34 0.35 -0.55 8.28 8.04 2jxyA12 THR 292 HA -0.02 0.25 0.69 -0.75 4.39 4.55 2jxyA12 THR 292 HB 0.02 0.02 -0.39 -0.04 4.32 3.93 2jxyA12 THR 292 HG23 -0.09 -0.01 -0.26 -0.04 1.22 0.81 2jxyA12 THR 293 H -0.03 0.09 0.20 -0.55 8.28 8.00 2jxyA12 THR 293 HA -0.17 0.36 1.08 -0.75 4.39 4.91 2jxyA12 THR 293 HB -0.08 0.10 -0.04 -0.04 4.32 4.25 2jxyA12 THR 293 HG23 -0.11 0.02 -0.29 -0.04 1.22 0.80 2jxyA12 VAL 294 H -0.05 0.75 0.14 -0.55 8.24 8.52 2jxyA12 VAL 294 HA -0.02 0.12 0.92 -0.75 4.13 4.41 2jxyA12 VAL 294 HB 0.15 0.00 -0.00 -0.04 2.12 2.23 2jxyA12 VAL 294 HG13 0.00 0.01 -0.17 -0.04 0.97 0.78 2jxyA12 VAL 294 HG23 -0.12 -0.01 -0.34 -0.04 0.95 0.45 2jxyA12 GLY 295 H -0.01 0.15 0.04 -0.55 8.43 8.06 2jxyA12 GLY 295 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 2jxyA12 GLY 295 HA3 -0.02 0.05 0.39 -0.51 4.01 3.92 2jxyA12 ASN 296 H -0.05 0.23 0.43 -0.55 8.53 8.59 2jxyA12 ASN 296 HA -0.08 0.17 0.76 -0.75 4.76 4.87 2jxyA12 ASN 296 HB2 -0.06 -0.01 0.19 -0.04 2.88 2.96 2jxyA12 ASN 296 HB3 -0.04 0.01 -0.10 -0.04 2.79 2.61 2jxyA12 ASN 296 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.93 2jxyA12 ASN 296 HD22 -0.03 -0.09 -0.00 -0.04 7.74 7.57 2jxyA12 LYS 297 H -0.08 0.79 0.26 -0.55 8.42 8.83 2jxyA12 LYS 297 HA -0.19 0.19 1.00 -0.75 4.32 4.56 2jxyA12 LYS 297 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.76 2jxyA12 LYS 297 HB3 -0.26 0.01 0.09 -0.04 1.79 1.59 2jxyA12 LYS 297 HG2 -0.11 0.11 -0.18 -0.04 1.46 1.24 2jxyA12 LYS 297 HG3 -0.07 -0.19 -0.16 -0.04 1.46 1.00 2jxyA12 LYS 297 HD2 -0.11 0.01 -0.05 -0.04 1.69 1.50 2jxyA12 LYS 297 HD3 -0.07 0.05 -0.05 -0.04 1.68 1.57 2jxyA12 LYS 297 HE2 -0.02 -0.07 -0.05 -0.04 2.99 2.81 2jxyA12 LYS 297 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.90 2jxyA12 ILE 298 H -0.35 0.30 0.18 -0.55 8.25 7.83 2jxyA12 ILE 298 HA -0.35 0.24 0.98 -0.75 4.18 4.30 2jxyA12 ILE 298 HB -1.04 0.02 0.01 -0.04 1.89 0.83 2jxyA12 ILE 298 HG12 -0.33 -0.13 -0.01 -0.04 1.49 0.99 2jxyA12 ILE 298 HG13 -0.19 0.18 0.18 -0.04 1.21 1.35 2jxyA12 ILE 298 HG23 -0.66 0.01 -0.04 -0.04 0.93 0.20 2jxyA12 ILE 298 HD13 -0.39 -0.00 -0.06 -0.04 0.88 0.39 2jxyA12 PHE 299 H -0.29 0.21 0.23 -0.55 8.34 7.94 2jxyA12 PHE 299 HA -0.41 0.23 0.96 -0.75 4.62 4.64 2jxyA12 PHE 299 HB2 -0.63 -0.09 0.07 -0.04 3.15 2.46 2jxyA12 PHE 299 HB3 -0.96 0.03 -0.06 -0.04 3.06 2.03 2jxyA12 PHE 299 HD2 -0.34 -0.01 -0.16 -0.04 7.28 6.73 2jxyA12 PHE 299 HE2 -0.29 0.01 -0.13 -0.04 7.38 6.93 2jxyA12 PHE 299 HZ -0.23 0.04 -0.10 -0.04 7.32 6.98 2jxyA12 PHE 300 H 0.06 0.47 0.21 -0.55 8.34 8.53 2jxyA12 PHE 300 HA -0.32 0.23 1.12 -0.75 4.62 4.90 2jxyA12 PHE 300 HB2 0.10 0.02 0.29 -0.04 3.15 3.52 2jxyA12 PHE 300 HB3 -0.54 0.01 0.07 -0.04 3.06 2.56 2jxyA12 PHE 300 HD2 -0.68 0.11 -0.03 -0.04 7.28 6.64 2jxyA12 PHE 300 HE2 -0.40 0.06 -0.00 -0.04 7.38 7.00 2jxyA12 PHE 300 HZ -0.38 0.03 -0.05 -0.04 7.32 6.88 2jxyA12 PHE 301 H -0.15 0.47 0.25 -0.55 8.34 8.36 2jxyA12 PHE 301 HA 0.43 0.12 0.68 -0.75 4.62 5.09 2jxyA12 PHE 301 HB2 0.19 0.03 0.10 -0.04 3.15 3.43 2jxyA12 PHE 301 HB3 0.20 -0.15 0.05 -0.04 3.06 3.13 2jxyA12 PHE 301 HD2 0.12 0.04 -0.15 -0.04 7.28 7.25 2jxyA12 PHE 301 HE2 -0.11 0.02 -0.15 -0.04 7.38 7.10 2jxyA12 PHE 301 HZ -0.19 -0.00 -0.13 -0.04 7.32 6.95 2jxyA12 LYS 302 H 0.48 0.14 -0.16 -0.55 8.42 8.32 2jxyA12 LYS 302 HA 0.36 -0.01 0.55 -0.75 4.32 4.47 2jxyA12 LYS 302 HB2 0.59 0.02 -0.01 -0.04 1.87 2.43 2jxyA12 LYS 302 HB3 0.66 0.20 0.12 -0.04 1.79 2.73 2jxyA12 LYS 302 HG2 0.52 -0.01 0.05 -0.04 1.46 1.98 2jxyA12 LYS 302 HG3 0.33 -0.02 -0.05 -0.04 1.46 1.68 2jxyA12 LYS 302 HD2 0.23 -0.01 -0.16 -0.04 1.69 1.71 2jxyA12 LYS 302 HD3 0.32 -0.09 -0.15 -0.04 1.68 1.72 2jxyA12 LYS 302 HE2 0.06 -0.10 -0.30 -0.04 2.99 2.61 2jxyA12 LYS 302 HE3 0.09 0.13 -0.02 -0.04 2.99 3.15 2jxyA12 ASP 303 H 0.22 0.03 0.08 -0.55 8.40 8.19 2jxyA12 ASP 303 HA 0.10 -0.11 0.42 -0.75 4.63 4.28 2jxyA12 ASP 303 HB2 0.18 0.21 0.18 -0.04 2.71 3.24 2jxyA12 ASP 303 HB3 0.10 0.02 0.10 -0.04 2.70 2.87 2jxyA12 ARG 304 H 0.06 -0.07 0.07 -0.55 8.46 7.96 2jxyA12 ARG 304 HA -0.00 -0.14 0.44 -0.75 4.34 3.89 2jxyA12 ARG 304 HB2 -0.12 0.38 0.26 -0.04 1.90 2.37 2jxyA12 ARG 304 HB3 -0.22 -0.03 0.07 -0.04 1.80 1.58 2jxyA12 ARG 304 HG2 -0.09 0.08 -0.03 -0.04 1.67 1.59 2jxyA12 ARG 304 HG3 -0.06 -0.08 0.03 -0.04 1.67 1.52 2jxyA12 ARG 304 HD2 -0.01 -0.19 -0.18 -0.04 3.22 2.81 2jxyA12 ARG 304 HD3 0.02 0.22 -0.57 -0.04 3.22 2.85 2jxyA12 PHE 305 H 0.15 1.06 0.04 -0.55 8.34 9.03 2jxyA12 PHE 305 HA -0.11 0.14 0.56 -0.75 4.62 4.45 2jxyA12 PHE 305 HB2 0.01 0.26 0.27 -0.04 3.15 3.64 2jxyA12 PHE 305 HB3 -0.30 -0.04 -0.01 -0.04 3.06 2.66 2jxyA12 PHE 305 HD2 -0.18 0.05 -0.01 -0.04 7.28 7.09 2jxyA12 PHE 305 HE2 -0.10 0.02 -0.01 -0.04 7.38 7.25 2jxyA12 PHE 305 HZ -0.07 -0.02 -0.01 -0.04 7.32 7.19 2jxyA12 PHE 306 H -0.14 0.67 0.34 -0.55 8.34 8.67 2jxyA12 PHE 306 HA 0.40 0.15 1.09 -0.75 4.62 5.50 2jxyA12 PHE 306 HB2 0.48 0.02 -0.19 -0.04 3.15 3.42 2jxyA12 PHE 306 HB3 0.42 -0.19 -0.16 -0.04 3.06 3.10 2jxyA12 PHE 306 HD2 0.15 0.06 -0.36 -0.04 7.28 7.09 2jxyA12 PHE 306 HE2 0.02 0.09 -0.39 -0.04 7.38 7.06 2jxyA12 PHE 306 HZ 0.02 0.02 -0.10 -0.04 7.32 7.21 2jxyA12 TRP 307 H 0.77 0.49 0.32 -0.55 7.97 9.01 2jxyA12 TRP 307 HA 0.02 0.14 0.70 -0.75 4.62 4.73 2jxyA12 TRP 307 HB2 0.28 0.03 0.10 -0.04 3.23 3.61 2jxyA12 TRP 307 HB3 0.04 -0.02 -0.08 -0.04 3.23 3.12 2jxyA12 TRP 307 HD1 0.00 -0.02 -0.10 -0.04 7.22 7.06 2jxyA12 TRP 307 HE1 -0.09 -0.01 -0.06 -0.04 10.20 10.00 2jxyA12 TRP 307 HE3 0.28 0.02 -0.06 -0.04 7.59 7.79 2jxyA12 TRP 307 HZ2 -0.15 -0.02 -0.06 -0.04 7.44 7.17 2jxyA12 TRP 307 HZ3 0.11 0.09 -0.01 -0.04 7.13 7.27 2jxyA12 TRP 307 HH2 -0.10 0.03 -0.00 -0.04 7.19 7.08 2jxyA12 LEU 308 H 0.19 0.16 0.16 -0.55 8.37 8.33 2jxyA12 LEU 308 HA 0.23 0.15 1.05 -0.75 4.35 5.03 2jxyA12 LEU 308 HB2 0.27 0.11 0.01 -0.04 1.64 1.98 2jxyA12 LEU 308 HB3 0.07 -0.13 0.24 -0.04 1.64 1.78 2jxyA12 LEU 308 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 2jxyA12 LEU 308 HD13 -0.11 -0.00 -0.18 -0.04 0.93 0.60 2jxyA12 LEU 308 HD23 -0.40 0.02 0.01 -0.04 0.89 0.48 2jxyA12 LYS 309 H 0.21 0.34 0.12 -0.55 8.42 8.54 2jxyA12 LYS 309 HA 0.01 0.18 0.78 -0.75 4.32 4.53 2jxyA12 LYS 309 HB2 -0.01 0.04 -0.11 -0.04 1.87 1.75 2jxyA12 LYS 309 HB3 -0.32 -0.04 -0.04 -0.04 1.79 1.35 2jxyA12 LYS 309 HG2 -0.11 -0.07 -0.06 -0.04 1.46 1.18 2jxyA12 LYS 309 HG3 -0.21 -0.01 -0.31 -0.04 1.46 0.88 2jxyA12 LYS 309 HD2 -0.02 -0.00 -0.11 -0.04 1.69 1.52 2jxyA12 LYS 309 HD3 0.01 0.06 0.06 -0.04 1.68 1.77 2jxyA12 LYS 309 HE2 0.17 -0.12 -0.08 -0.04 2.99 2.92 2jxyA12 LYS 309 HE3 0.31 -0.16 -0.26 -0.04 2.99 2.83 2jxyA12 VAL 310 H -0.06 0.28 0.12 -0.55 8.24 8.03 2jxyA12 VAL 310 HA -0.20 0.17 0.85 -0.75 4.13 4.20 2jxyA12 VAL 310 HB -0.16 -0.07 -0.13 -0.04 2.12 1.72 2jxyA12 VAL 310 HG13 -0.09 0.03 -0.12 -0.04 0.97 0.75 2jxyA12 VAL 310 HG23 -0.17 -0.02 0.24 -0.04 0.95 0.96 2jxyA12 SER 311 H -0.15 0.16 0.17 -0.55 8.46 8.10 2jxyA12 SER 311 HA -0.08 0.02 0.43 -0.75 4.49 4.11 2jxyA12 SER 311 HB2 -0.08 0.05 0.19 -0.04 3.95 4.06 2jxyA12 SER 311 HB3 -0.03 0.04 -0.03 -0.04 3.93 3.87 2jxyA12 GLU 312 H 0.06 0.10 0.19 -0.55 8.60 8.40 2jxyA12 GLU 312 HA 0.04 0.00 0.33 -0.75 4.29 3.91 2jxyA12 GLU 312 HB2 0.01 -0.09 -0.20 -0.04 2.09 1.78 2jxyA12 GLU 312 HB3 -0.01 0.19 0.26 -0.04 1.99 2.40 2jxyA12 GLU 312 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 2jxyA12 GLU 312 HG3 0.01 0.02 0.13 -0.04 2.34 2.46 2jxyA12 ARG 313 H 0.05 0.11 -0.05 -0.55 8.46 8.02 2jxyA12 ARG 313 HA 0.00 0.24 1.02 -0.75 4.34 4.86 2jxyA12 ARG 313 HB2 -0.02 0.05 -0.15 -0.04 1.90 1.74 2jxyA12 ARG 313 HB3 0.02 -0.07 0.23 -0.04 1.80 1.94 2jxyA12 ARG 313 HG2 0.02 0.03 0.17 -0.04 1.67 1.85 2jxyA12 ARG 313 HG3 0.01 0.05 0.17 -0.04 1.67 1.86 2jxyA12 ARG 313 HD2 -0.02 0.13 -0.05 -0.04 3.22 3.23 2jxyA12 ARG 313 HD3 -0.03 -0.16 -0.06 -0.04 3.22 2.92 2jxyA12 PRO 314 HA -0.02 0.16 0.51 -0.51 4.44 4.58 2jxyA12 PRO 314 HB2 -0.08 0.04 0.10 -0.04 2.28 2.30 2jxyA12 PRO 314 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 2jxyA12 PRO 314 HG2 -0.03 0.03 0.01 -0.04 2.03 2.00 2jxyA12 PRO 314 HG3 -0.02 0.00 0.02 -0.04 2.03 1.99 2jxyA12 PRO 314 HD2 -0.01 0.12 0.17 -0.04 3.68 3.92 2jxyA12 PRO 314 HD3 0.00 0.17 -0.17 -0.04 3.65 3.61 2jxyA12 LYS 315 H -0.01 0.14 -0.52 -0.55 8.42 7.47 2jxyA12 LYS 315 HA -0.12 0.12 0.55 -0.75 4.32 4.10 2jxyA12 LYS 315 HB2 -0.11 0.12 -0.24 -0.04 1.87 1.59 2jxyA12 LYS 315 HB3 -0.01 -0.05 -0.10 -0.04 1.79 1.59 2jxyA12 LYS 315 HG2 0.14 0.11 0.12 -0.04 1.46 1.78 2jxyA12 LYS 315 HG3 0.07 0.02 0.17 -0.04 1.46 1.68 2jxyA12 LYS 315 HD2 0.06 0.00 0.03 -0.04 1.69 1.74 2jxyA12 LYS 315 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2jxyA12 LYS 315 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 2jxyA12 LYS 315 HE3 0.10 0.05 0.06 -0.04 2.99 3.16 2jxyA12 THR 316 H 0.29 0.16 0.19 -0.55 8.28 8.38 2jxyA12 THR 316 HA 0.11 0.33 1.09 -0.75 4.39 5.16 2jxyA12 THR 316 HB 0.25 -0.00 0.09 -0.04 4.32 4.61 2jxyA12 THR 316 HG23 0.28 -0.01 -0.11 -0.04 1.22 1.34 2jxyA12 SER 317 H 0.05 0.24 0.28 -0.55 8.46 8.48 2jxyA12 SER 317 HA -0.04 0.22 1.04 -0.75 4.49 4.96 2jxyA12 SER 317 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.90 2jxyA12 SER 317 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.96 2jxyA12 VAL 318 H -0.21 0.21 0.11 -0.55 8.24 7.80 2jxyA12 VAL 318 HA -0.70 0.35 0.88 -0.75 4.13 3.91 2jxyA12 VAL 318 HB -0.42 0.02 0.22 -0.04 2.12 1.89 2jxyA12 VAL 318 HG13 -0.84 0.01 -0.07 -0.04 0.97 0.03 2jxyA12 VAL 318 HG23 -1.15 -0.02 -0.11 -0.04 0.95 -0.37 2jxyA12 ASN 319 H -1.24 0.40 0.24 -0.55 8.53 7.39 2jxyA12 ASN 319 HA -0.19 0.21 0.93 -0.75 4.76 4.95 2jxyA12 ASN 319 HB2 -0.29 0.03 0.00 -0.04 2.88 2.57 2jxyA12 ASN 319 HB3 0.22 0.08 0.01 -0.04 2.79 3.05 2jxyA12 ASN 319 HD21 0.07 -0.04 0.06 -0.04 7.03 7.08 2jxyA12 ASN 319 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 2jxyA12 LEU 320 H 0.03 0.15 0.16 -0.55 8.37 8.17 2jxyA12 LEU 320 HA 0.09 0.49 0.94 -0.75 4.35 5.12 2jxyA12 LEU 320 HB2 -0.13 0.07 0.04 -0.04 1.64 1.58 2jxyA12 LEU 320 HB3 -0.02 -0.13 -0.01 -0.04 1.64 1.44 2jxyA12 LEU 320 HG -0.15 0.05 0.01 -0.04 1.64 1.51 2jxyA12 LEU 320 HD13 -0.53 0.03 -0.08 -0.04 0.93 0.32 2jxyA12 LEU 320 HD23 -0.09 -0.04 0.00 -0.04 0.89 0.73 2jxyA12 ILE 321 H 0.15 0.33 0.26 -0.55 8.25 8.45 2jxyA12 ILE 321 HA -0.01 0.09 0.46 -0.75 4.18 3.97 2jxyA12 ILE 321 HB -0.00 -0.08 0.19 -0.04 1.89 1.95 2jxyA12 ILE 321 HG12 -0.32 0.01 -0.04 -0.04 1.49 1.10 2jxyA12 ILE 321 HG13 0.08 0.09 -0.05 -0.04 1.21 1.29 2jxyA12 ILE 321 HG23 0.04 0.03 -0.24 -0.04 0.93 0.73 2jxyA12 ILE 321 HD13 -0.04 -0.03 -0.01 -0.04 0.88 0.75 2jxyA12 SER 322 H -0.01 0.04 0.03 -0.55 8.46 7.98 2jxyA12 SER 322 HA 0.00 0.21 0.22 -0.75 4.49 4.17 2jxyA12 SER 322 HB2 -0.03 -0.05 -0.04 -0.04 3.95 3.80 2jxyA12 SER 322 HB3 -0.03 0.12 0.05 -0.04 3.93 4.03 2jxyA12 SER 323 H 0.03 -0.18 -0.94 -0.55 8.46 6.83 2jxyA12 SER 323 HA 0.01 0.05 0.34 -0.75 4.49 4.13 2jxyA12 SER 323 HB2 0.05 -0.15 0.04 -0.04 3.95 3.84 2jxyA12 SER 323 HB3 0.05 0.03 -0.05 -0.04 3.93 3.93 2jxyA12 LEU 324 H 0.05 0.37 -0.10 -0.55 8.37 8.14 2jxyA12 LEU 324 HA -0.01 0.11 0.80 -0.75 4.35 4.49 2jxyA12 LEU 324 HB2 -0.00 -0.05 0.02 -0.04 1.64 1.57 2jxyA12 LEU 324 HB3 -0.11 -0.02 0.21 -0.04 1.64 1.67 2jxyA12 LEU 324 HG -0.37 0.03 -0.26 -0.04 1.64 1.00 2jxyA12 LEU 324 HD13 -0.11 0.00 -0.05 -0.04 0.93 0.72 2jxyA12 LEU 324 HD23 -0.44 -0.04 -0.06 -0.04 0.89 0.31 2jxyA12 TRP 325 H 0.02 0.05 0.11 -0.55 7.97 7.61 2jxyA12 TRP 325 HA -0.11 0.06 0.30 -0.75 4.62 4.11 2jxyA12 TRP 325 HB2 -0.22 -0.08 -0.07 -0.04 3.23 2.82 2jxyA12 TRP 325 HB3 -0.20 -0.06 -0.32 -0.04 3.23 2.61 2jxyA12 TRP 325 HD1 -0.14 0.16 -0.06 -0.04 7.22 7.14 2jxyA12 TRP 325 HE1 -0.18 -0.08 -0.14 -0.04 10.20 9.77 2jxyA12 TRP 325 HE3 -0.47 -0.03 -0.11 -0.04 7.59 6.93 2jxyA12 TRP 325 HZ2 -0.27 -0.05 -0.13 -0.04 7.44 6.94 2jxyA12 TRP 325 HZ3 -0.88 -0.03 -0.11 -0.04 7.13 6.07 2jxyA12 TRP 325 HH2 -0.17 -0.04 -0.13 -0.04 7.19 6.81 2jxyA12 PRO 326 HA 0.02 0.23 0.52 -0.51 4.44 4.71 2jxyA12 PRO 326 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.30 2jxyA12 PRO 326 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2jxyA12 PRO 326 HG2 -0.03 -0.06 0.08 -0.04 2.03 1.99 2jxyA12 PRO 326 HG3 0.06 0.15 0.10 -0.04 2.03 2.30 2jxyA12 PRO 326 HD2 0.12 -0.02 0.00 -0.04 3.68 3.74 2jxyA12 PRO 326 HD3 0.33 0.18 0.14 -0.04 3.65 4.27 2jxyA12 THR 327 H -0.11 0.15 -0.04 -0.55 8.28 7.73 2jxyA12 THR 327 HA -0.12 0.20 0.82 -0.75 4.39 4.54 2jxyA12 THR 327 HB -0.05 0.04 -0.13 -0.04 4.32 4.15 2jxyA12 THR 327 HG23 -0.10 -0.01 0.08 -0.04 1.22 1.15 2jxyA12 LEU 328 H -0.25 0.25 -0.14 -0.55 8.37 7.69 2jxyA12 LEU 328 HA -0.69 0.23 0.79 -0.75 4.35 3.94 2jxyA12 LEU 328 HB2 -0.41 -0.05 -0.22 -0.04 1.64 0.92 2jxyA12 LEU 328 HB3 -0.76 0.07 -0.10 -0.04 1.64 0.80 2jxyA12 LEU 328 HG -2.48 -0.05 -0.18 -0.04 1.64 -1.11 2jxyA12 LEU 328 HD13 -0.86 0.03 -0.08 -0.04 0.93 -0.01 2jxyA12 LEU 328 HD23 -0.71 0.04 -0.46 -0.04 0.89 -0.28 2jxyA12 PRO 329 HA -0.72 0.09 0.48 -0.51 4.44 3.79 2jxyA12 PRO 329 HB2 -0.71 0.05 -0.23 -0.04 2.28 1.34 2jxyA12 PRO 329 HB3 -2.04 0.09 -0.09 -0.04 2.02 -0.06 2jxyA12 PRO 329 HG2 -0.60 -0.04 -0.12 -0.04 2.03 1.24 2jxyA12 PRO 329 HG3 -1.52 0.11 -0.11 -0.04 2.03 0.48 2jxyA12 PRO 329 HD2 -0.79 0.03 0.09 -0.04 3.68 2.96 2jxyA12 PRO 329 HD3 -1.23 0.18 0.11 -0.04 3.65 2.66 2jxyA12 SER 330 H -0.29 0.20 0.15 -0.55 8.46 7.97 2jxyA12 SER 330 HA -0.17 0.02 0.69 -0.75 4.49 4.28 2jxyA12 SER 330 HB2 -0.09 0.08 0.10 -0.04 3.95 4.00 2jxyA12 SER 330 HB3 -0.06 -0.13 0.08 -0.04 3.93 3.78 2jxyA12 GLY 331 H -0.01 -0.05 0.22 -0.55 8.43 8.04 2jxyA12 GLY 331 HA2 0.10 -0.16 0.38 -0.51 4.01 3.83 2jxyA12 GLY 331 HA3 0.04 0.20 0.62 -0.51 4.01 4.37 2jxyA12 ILE 332 H 0.02 -0.09 0.02 -0.55 8.25 7.66 2jxyA12 ILE 332 HA 0.04 0.22 0.35 -0.75 4.18 4.04 2jxyA12 ILE 332 HB 0.30 -0.09 0.01 -0.04 1.89 2.06 2jxyA12 ILE 332 HG12 -0.22 -0.14 0.07 -0.04 1.49 1.16 2jxyA12 ILE 332 HG13 -0.21 -0.04 -0.01 -0.04 1.21 0.90 2jxyA12 ILE 332 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.93 2jxyA12 ILE 332 HD13 -0.25 0.00 -0.15 -0.04 0.88 0.44 2jxyA12 GLU 333 H 0.18 0.32 0.27 -0.55 8.60 8.82 2jxyA12 GLU 333 HA 0.17 0.25 0.80 -0.75 4.29 4.76 2jxyA12 GLU 333 HB2 0.18 -0.16 0.06 -0.04 2.09 2.13 2jxyA12 GLU 333 HB3 0.15 0.33 0.13 -0.04 1.99 2.57 2jxyA12 GLU 333 HG2 0.12 0.20 0.02 -0.04 2.34 2.64 2jxyA12 GLU 333 HG3 0.12 -0.21 0.14 -0.04 2.34 2.35 2jxyA12 ALA 334 H 0.27 0.08 0.06 -0.55 8.40 8.27 2jxyA12 ALA 334 HA 0.23 0.12 0.60 -0.75 4.34 4.53 2jxyA12 ALA 334 HB3 0.25 0.02 -0.30 -0.04 1.41 1.34 2jxyA12 ALA 335 H 0.20 0.32 0.35 -0.55 8.40 8.73 2jxyA12 ALA 335 HA 0.20 0.24 1.08 -0.75 4.34 5.11 2jxyA12 ALA 335 HB3 0.20 -0.03 -0.07 -0.04 1.41 1.47 2jxyA12 TYR 336 H 0.06 0.39 0.28 -0.55 8.29 8.46 2jxyA12 TYR 336 HA 0.02 0.02 0.91 -0.75 4.56 4.76 2jxyA12 TYR 336 HB2 -0.02 -0.00 0.08 -0.04 3.06 3.08 2jxyA12 TYR 336 HB3 -0.01 0.11 -0.21 -0.04 2.98 2.84 2jxyA12 TYR 336 HD2 -0.13 -0.02 -0.13 -0.04 7.15 6.84 2jxyA12 TYR 336 HE2 -0.73 -0.00 -0.12 -0.04 6.85 5.96 2jxyA12 GLU 337 H 0.03 0.05 0.33 -0.55 8.60 8.45 2jxyA12 GLU 337 HA -0.12 0.33 1.11 -0.75 4.29 4.85 2jxyA12 GLU 337 HB2 -0.04 -0.16 0.04 -0.04 2.09 1.89 2jxyA12 GLU 337 HB3 -0.02 0.24 0.12 -0.04 1.99 2.28 2jxyA12 GLU 337 HG2 -0.07 0.24 -0.01 -0.04 2.34 2.47 2jxyA12 GLU 337 HG3 -0.06 -0.08 -0.06 -0.04 2.34 2.09 2jxyA12 ILE 338 H -0.02 0.33 0.20 -0.55 8.25 8.21 2jxyA12 ILE 338 HA 0.04 0.14 0.80 -0.75 4.18 4.41 2jxyA12 ILE 338 HB -0.10 0.18 -0.11 -0.04 1.89 1.82 2jxyA12 ILE 338 HG12 -0.13 0.12 0.00 -0.04 1.49 1.44 2jxyA12 ILE 338 HG13 0.00 -0.36 -0.09 -0.04 1.21 0.72 2jxyA12 ILE 338 HG23 -0.03 0.00 0.06 -0.04 0.93 0.93 2jxyA12 ILE 338 HD13 0.12 0.03 0.13 -0.04 0.88 1.11 2jxyA12 GLU 339 H 0.05 0.25 0.21 -0.55 8.60 8.55 2jxyA12 GLU 339 HA 0.01 0.12 0.60 -0.75 4.29 4.27 2jxyA12 GLU 339 HB2 0.03 0.00 0.18 -0.04 2.09 2.26 2jxyA12 GLU 339 HB3 0.04 0.07 0.06 -0.04 1.99 2.11 2jxyA12 GLU 339 HG2 0.01 0.06 0.12 -0.04 2.34 2.49 2jxyA12 GLU 339 HG3 0.01 -0.07 0.10 -0.04 2.34 2.33 2jxyA12 ALA 340 H 0.05 0.03 -0.00 -0.55 8.40 7.93 2jxyA12 ALA 340 HA 0.04 0.12 0.38 -0.75 4.34 4.13 2jxyA12 ALA 340 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2jxyA12 ARG 341 H 0.01 -0.06 -0.29 -0.55 8.46 7.57 2jxyA12 ARG 341 HA 0.02 0.23 0.70 -0.75 4.34 4.53 2jxyA12 ARG 341 HB2 0.04 -0.04 -0.01 -0.04 1.90 1.85 2jxyA12 ARG 341 HB3 0.04 0.06 0.03 -0.04 1.80 1.89 2jxyA12 ARG 341 HG2 0.01 -0.06 -0.17 -0.04 1.67 1.40 2jxyA12 ARG 341 HG3 -0.04 -0.05 -0.03 -0.04 1.67 1.52 2jxyA12 ARG 341 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2jxyA12 ARG 341 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 2jxyA12 ASN 342 H 0.01 0.08 -0.22 -0.55 8.53 7.85 2jxyA12 ASN 342 HA -0.01 -0.05 0.44 -0.75 4.76 4.39 2jxyA12 ASN 342 HB2 -0.00 0.12 -0.28 -0.04 2.88 2.68 2jxyA12 ASN 342 HB3 -0.01 0.09 0.29 -0.04 2.79 3.12 2jxyA12 ASN 342 HD21 -0.01 0.05 0.09 -0.04 7.03 7.12 2jxyA12 ASN 342 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 2jxyA12 GLN 343 H -0.00 0.17 0.04 -0.55 8.47 8.13 2jxyA12 GLN 343 HA -0.13 0.14 1.06 -0.75 4.36 4.67 2jxyA12 GLN 343 HB2 -0.02 0.05 -0.21 -0.04 2.15 1.93 2jxyA12 GLN 343 HB3 0.03 -0.04 -0.03 -0.04 2.02 1.94 2jxyA12 GLN 343 HG2 -0.54 0.09 0.05 -0.04 2.40 1.95 2jxyA12 GLN 343 HG3 -0.21 0.01 0.26 -0.04 2.39 2.41 2jxyA12 GLN 343 HE21 -0.16 0.02 -0.14 -0.04 6.97 6.64 2jxyA12 GLN 343 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.50 2jxyA12 VAL 344 H -0.27 0.35 0.24 -0.55 8.24 8.00 2jxyA12 VAL 344 HA -0.15 0.11 0.84 -0.75 4.13 4.18 2jxyA12 VAL 344 HB -0.17 -0.02 -0.01 -0.04 2.12 1.87 2jxyA12 VAL 344 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.84 2jxyA12 VAL 344 HG23 -0.04 -0.02 -0.14 -0.04 0.95 0.70 2jxyA12 PHE 345 H -0.19 0.16 0.18 -0.55 8.34 7.94 2jxyA12 PHE 345 HA -0.26 0.25 0.92 -0.75 4.62 4.77 2jxyA12 PHE 345 HB2 -1.34 0.10 0.17 -0.04 3.15 2.04 2jxyA12 PHE 345 HB3 -0.54 -0.02 -0.00 -0.04 3.06 2.46 2jxyA12 PHE 345 HD2 -0.46 0.01 -0.16 -0.04 7.28 6.64 2jxyA12 PHE 345 HE2 -0.19 -0.03 -0.10 -0.04 7.38 7.02 2jxyA12 PHE 345 HZ -0.10 -0.01 -0.08 -0.04 7.32 7.09 2jxyA12 LEU 346 H -0.07 0.83 0.38 -0.55 8.37 8.97 2jxyA12 LEU 346 HA -0.06 0.15 1.12 -0.75 4.35 4.81 2jxyA12 LEU 346 HB2 -0.23 -0.01 0.14 -0.04 1.64 1.51 2jxyA12 LEU 346 HB3 -0.25 0.06 0.03 -0.04 1.64 1.44 2jxyA12 LEU 346 HG -0.71 0.01 -0.08 -0.04 1.64 0.82 2jxyA12 LEU 346 HD13 0.02 0.04 -0.08 -0.04 0.93 0.87 2jxyA12 LEU 346 HD23 -0.54 -0.06 -0.29 -0.04 0.89 -0.04 2jxyA12 PHE 347 H 0.18 0.38 0.31 -0.55 8.34 8.66 2jxyA12 PHE 347 HA 0.32 0.18 1.00 -0.75 4.62 5.37 2jxyA12 PHE 347 HB2 0.18 0.13 0.25 -0.04 3.15 3.67 2jxyA12 PHE 347 HB3 0.18 -0.01 0.02 -0.04 3.06 3.20 2jxyA12 PHE 347 HD2 0.21 0.05 -0.06 -0.04 7.28 7.44 2jxyA12 PHE 347 HE2 -0.14 -0.01 -0.13 -0.04 7.38 7.06 2jxyA12 PHE 347 HZ 0.04 0.01 -0.12 -0.04 7.32 7.22 2jxyA12 LYS 348 H 0.48 0.62 0.28 -0.55 8.42 9.25 2jxyA12 LYS 348 HA 0.16 -0.03 0.57 -0.75 4.32 4.27 2jxyA12 LYS 348 HB2 -0.11 -0.01 -0.53 -0.04 1.87 1.18 2jxyA12 LYS 348 HB3 -0.05 -0.00 -0.09 -0.04 1.79 1.60 2jxyA12 LYS 348 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 2jxyA12 LYS 348 HG3 -0.16 -0.02 -0.32 -0.04 1.46 0.92 2jxyA12 LYS 348 HD2 -0.07 -0.02 -0.08 -0.04 1.69 1.48 2jxyA12 LYS 348 HD3 0.07 -0.02 -0.28 -0.04 1.68 1.41 2jxyA12 LYS 348 HE2 0.07 -0.08 0.04 -0.04 2.99 2.97 2jxyA12 LYS 348 HE3 0.04 0.11 0.05 -0.04 2.99 3.16 2jxyA12 ASP 349 H 0.13 0.11 0.20 -0.55 8.40 8.29 2jxyA12 ASP 349 HA 0.10 0.18 0.46 -0.75 4.63 4.62 2jxyA12 ASP 349 HB2 0.14 -0.01 -0.20 -0.04 2.71 2.60 2jxyA12 ASP 349 HB3 0.17 0.06 0.17 -0.04 2.70 3.06 2jxyA12 ASP 350 H 0.10 0.14 0.17 -0.55 8.40 8.26 2jxyA12 ASP 350 HA 0.06 0.08 0.59 -0.75 4.63 4.60 2jxyA12 ASP 350 HB2 0.04 -0.08 0.20 -0.04 2.71 2.83 2jxyA12 ASP 350 HB3 0.08 0.04 0.15 -0.04 2.70 2.92 2jxyA12 LYS 351 H 0.19 0.68 -0.62 -0.55 8.42 8.11 2jxyA12 LYS 351 HA -0.10 0.06 0.78 -0.75 4.32 4.30 2jxyA12 LYS 351 HB2 0.16 -0.06 -0.11 -0.04 1.87 1.81 2jxyA12 LYS 351 HB3 -0.61 0.04 0.02 -0.04 1.79 1.19 2jxyA12 LYS 351 HG2 -0.22 0.16 0.35 -0.04 1.46 1.71 2jxyA12 LYS 351 HG3 -0.07 -0.09 -0.14 -0.04 1.46 1.12 2jxyA12 LYS 351 HD2 -0.56 0.03 0.04 -0.04 1.69 1.15 2jxyA12 LYS 351 HD3 -0.25 -0.04 -0.11 -0.04 1.68 1.23 2jxyA12 LYS 351 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.83 2jxyA12 LYS 351 HE3 0.07 -0.02 -0.08 -0.04 2.99 2.92 2jxyA12 TYR 352 H -0.40 0.34 0.29 -0.55 8.29 7.97 2jxyA12 TYR 352 HA 0.48 0.17 1.12 -0.75 4.56 5.58 2jxyA12 TYR 352 HB2 0.31 -0.00 0.03 -0.04 3.06 3.35 2jxyA12 TYR 352 HB3 0.22 -0.11 -0.09 -0.04 2.98 2.96 2jxyA12 TYR 352 HD2 0.00 -0.08 -0.45 -0.04 7.15 6.59 2jxyA12 TYR 352 HE2 -0.05 -0.05 -0.12 -0.04 6.85 6.59 2jxyA12 TRP 353 H 0.53 0.73 0.40 -0.55 7.97 9.08 2jxyA12 TRP 353 HA -0.03 0.23 1.05 -0.75 4.62 5.12 2jxyA12 TRP 353 HB2 -0.24 0.01 0.17 -0.04 3.23 3.13 2jxyA12 TRP 353 HB3 -0.41 -0.04 -0.01 -0.04 3.23 2.73 2jxyA12 TRP 353 HD1 -1.13 0.05 -0.03 -0.04 7.22 6.07 2jxyA12 TRP 353 HE1 -0.56 0.01 -0.16 -0.04 10.20 9.46 2jxyA12 TRP 353 HE3 0.01 0.03 -0.24 -0.04 7.59 7.35 2jxyA12 TRP 353 HZ2 0.05 -0.01 -0.13 -0.04 7.44 7.31 2jxyA12 TRP 353 HZ3 0.04 0.36 -0.22 -0.04 7.13 7.27 2jxyA12 TRP 353 HH2 0.01 -0.01 -0.14 -0.04 7.19 7.01 2jxyA12 LEU 354 H 0.07 0.21 0.19 -0.55 8.37 8.30 2jxyA12 LEU 354 HA -0.36 0.22 1.11 -0.75 4.35 4.56 2jxyA12 LEU 354 HB2 -0.04 0.03 0.00 -0.04 1.64 1.58 2jxyA12 LEU 354 HB3 0.20 -0.00 0.11 -0.04 1.64 1.90 2jxyA12 LEU 354 HG -0.19 -0.03 -0.30 -0.04 1.64 1.07 2jxyA12 LEU 354 HD13 -0.67 0.06 -0.01 -0.04 0.93 0.27 2jxyA12 LEU 354 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 2jxyA12 ILE 355 H -0.40 0.27 0.07 -0.55 8.25 7.63 2jxyA12 ILE 355 HA -0.18 0.27 1.01 -0.75 4.18 4.52 2jxyA12 ILE 355 HB -0.34 -0.07 -0.09 -0.04 1.89 1.35 2jxyA12 ILE 355 HG12 -0.64 -0.00 -0.24 -0.04 1.49 0.56 2jxyA12 ILE 355 HG13 -0.27 0.03 -0.43 -0.04 1.21 0.50 2jxyA12 ILE 355 HG23 -0.07 -0.03 -0.27 -0.04 0.93 0.52 2jxyA12 ILE 355 HD13 -0.27 0.05 -0.46 -0.04 0.88 0.16 2jxyA12 SER 356 H -0.10 0.97 0.30 -0.55 8.46 9.08 2jxyA12 SER 356 HA -0.11 0.03 0.85 -0.75 4.49 4.51 2jxyA12 SER 356 HB2 -0.12 0.07 -0.08 -0.04 3.95 3.77 2jxyA12 SER 356 HB3 -0.08 0.04 0.03 -0.04 3.93 3.88 2jxyA12 ASN 357 H -0.04 0.21 0.18 -0.55 8.53 8.33 2jxyA12 ASN 357 HA -0.02 0.04 0.34 -0.75 4.76 4.37 2jxyA12 ASN 357 HB2 -0.02 0.20 -0.23 -0.04 2.88 2.79 2jxyA12 ASN 357 HB3 -0.01 0.02 0.26 -0.04 2.79 3.02 2jxyA12 ASN 357 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.00 2jxyA12 ASN 357 HD22 -0.01 0.00 0.01 -0.04 7.74 7.69 2jxyA12 LEU 358 H 0.02 -0.03 -0.22 -0.55 8.37 7.59 2jxyA12 LEU 358 HA 0.20 -0.07 0.16 -0.75 4.35 3.89 2jxyA12 LEU 358 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 2jxyA12 LEU 358 HB3 0.02 -0.10 -0.30 -0.04 1.64 1.22 2jxyA12 LEU 358 HG 0.03 0.25 0.20 -0.04 1.64 2.08 2jxyA12 LEU 358 HD13 0.03 -0.02 0.08 -0.04 0.93 0.98 2jxyA12 LEU 358 HD23 -0.00 -0.05 -0.08 -0.04 0.89 0.71 2jxyA12 ARG 359 H -0.02 -0.02 -0.47 -0.55 8.46 7.40 2jxyA12 ARG 359 HA -0.01 0.22 0.87 -0.75 4.34 4.66 2jxyA12 ARG 359 HB2 -0.01 0.10 -0.17 -0.04 1.90 1.78 2jxyA12 ARG 359 HB3 -0.03 -0.02 -0.04 -0.04 1.80 1.68 2jxyA12 ARG 359 HG2 -0.01 -0.05 0.00 -0.04 1.67 1.57 2jxyA12 ARG 359 HG3 -0.02 0.05 0.07 -0.04 1.67 1.73 2jxyA12 ARG 359 HD2 0.00 -0.05 0.16 -0.04 3.22 3.30 2jxyA12 ARG 359 HD3 0.01 0.22 0.02 -0.04 3.22 3.43 2jxyA12 PRO 360 HA -0.14 0.01 0.61 -0.51 4.44 4.42 2jxyA12 PRO 360 HB2 -0.06 0.10 -0.01 -0.04 2.28 2.27 2jxyA12 PRO 360 HB3 -0.21 0.06 0.08 -0.04 2.02 1.91 2jxyA12 PRO 360 HG2 -0.04 0.05 0.08 -0.04 2.03 2.09 2jxyA12 PRO 360 HG3 -0.10 -0.04 0.09 -0.04 2.03 1.93 2jxyA12 PRO 360 HD2 -0.03 0.14 0.22 -0.04 3.68 3.97 2jxyA12 PRO 360 HD3 -0.05 0.15 0.17 -0.04 3.65 3.88 2jxyA12 GLU 361 H -0.03 0.35 0.35 -0.55 8.60 8.72 2jxyA12 GLU 361 HA -0.01 0.21 0.69 -0.75 4.29 4.42 2jxyA12 GLU 361 HB2 -0.04 0.36 0.22 -0.04 2.09 2.60 2jxyA12 GLU 361 HB3 0.01 -0.24 -0.02 -0.04 1.99 1.70 2jxyA12 GLU 361 HG2 -0.02 0.06 0.09 -0.04 2.34 2.42 2jxyA12 GLU 361 HG3 -0.04 0.02 -0.03 -0.04 2.34 2.25 2jxyA12 PRO 362 HA -0.01 0.14 0.51 -0.51 4.44 4.57 2jxyA12 PRO 362 HB2 -0.04 0.03 0.11 -0.04 2.28 2.34 2jxyA12 PRO 362 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2jxyA12 PRO 362 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 2jxyA12 PRO 362 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 2jxyA12 PRO 362 HD2 -0.02 0.07 0.18 -0.04 3.68 3.88 2jxyA12 PRO 362 HD3 -0.01 0.23 0.26 -0.04 3.65 4.09 2jxyA12 ASN 363 H -0.04 0.00 -0.69 -0.55 8.53 7.26 2jxyA12 ASN 363 HA -0.17 0.28 0.87 -0.75 4.76 4.99 2jxyA12 ASN 363 HB2 -0.04 -0.05 -0.05 -0.04 2.88 2.70 2jxyA12 ASN 363 HB3 -0.02 0.00 0.08 -0.04 2.79 2.81 2jxyA12 ASN 363 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.85 2jxyA12 ASN 363 HD22 -0.04 -0.00 -0.03 -0.04 7.74 7.63 2jxyA12 TYR 364 H -0.12 0.35 -0.16 -0.55 8.29 7.81 2jxyA12 TYR 364 HA -0.29 0.02 0.58 -0.75 4.56 4.12 2jxyA12 TYR 364 HB2 -0.27 -0.35 0.28 -0.04 3.06 2.67 2jxyA12 TYR 364 HB3 -0.18 0.24 0.28 -0.04 2.98 3.28 2jxyA12 TYR 364 HD2 -0.84 0.19 -0.16 -0.04 7.15 6.30 2jxyA12 TYR 364 HE2 -0.44 -0.03 -0.08 -0.04 6.85 6.26 2jxyA12 PRO 365 HA -1.00 0.11 0.54 -0.51 4.44 3.59 2jxyA12 PRO 365 HB2 -0.54 0.01 0.15 -0.04 2.28 1.86 2jxyA12 PRO 365 HB3 -0.97 0.00 0.06 -0.04 2.02 1.08 2jxyA12 PRO 365 HG2 -0.53 0.08 0.03 -0.04 2.03 1.57 2jxyA12 PRO 365 HG3 -0.95 0.03 0.02 -0.04 2.03 1.09 2jxyA12 PRO 365 HD2 -0.54 -0.02 -0.34 -0.04 3.68 2.74 2jxyA12 PRO 365 HD3 -1.37 0.08 0.07 -0.04 3.65 2.39 2jxyA12 LYS 366 H -0.88 0.53 0.34 -0.55 8.42 7.85 2jxyA12 LYS 366 HA -0.31 0.18 0.85 -0.75 4.32 4.28 2jxyA12 LYS 366 HB2 -0.46 0.05 -0.07 -0.04 1.87 1.34 2jxyA12 LYS 366 HB3 -0.07 -0.07 0.00 -0.04 1.79 1.62 2jxyA12 LYS 366 HG2 -0.18 0.01 -0.09 -0.04 1.46 1.17 2jxyA12 LYS 366 HG3 -0.29 0.05 -0.67 -0.04 1.46 0.50 2jxyA12 LYS 366 HD2 0.04 0.19 -0.02 -0.04 1.69 1.86 2jxyA12 LYS 366 HD3 0.12 -0.07 -0.06 -0.04 1.68 1.62 2jxyA12 LYS 366 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 2jxyA12 LYS 366 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2jxyA12 SER 367 H -0.25 0.20 0.13 -0.55 8.46 8.01 2jxyA12 SER 367 HA -0.25 0.33 1.08 -0.75 4.49 4.90 2jxyA12 SER 367 HB2 -0.95 -0.01 0.16 -0.04 3.95 3.10 2jxyA12 SER 367 HB3 -0.82 -0.03 0.09 -0.04 3.93 3.13 2jxyA12 ILE 368 H -0.08 0.32 0.02 -0.55 8.25 7.95 2jxyA12 ILE 368 HA -0.04 0.13 0.30 -0.75 4.18 3.83 2jxyA12 ILE 368 HB -0.47 0.00 -0.06 -0.04 1.89 1.33 2jxyA12 ILE 368 HG12 -0.02 0.06 -0.25 -0.04 1.49 1.24 2jxyA12 ILE 368 HG13 -0.07 -0.11 -0.04 -0.04 1.21 0.96 2jxyA12 ILE 368 HG23 0.10 0.02 -0.11 -0.04 0.93 0.90 2jxyA12 ILE 368 HD13 -0.18 0.03 -0.12 -0.04 0.88 0.56 2jxyA12 HIS 369 H -0.14 0.14 -0.34 -0.55 8.41 7.52 2jxyA12 HIS 369 HA 0.32 0.00 0.26 -0.75 4.63 4.46 2jxyA12 HIS 369 HB2 -0.89 0.09 0.05 -0.04 3.26 2.47 2jxyA12 HIS 369 HB3 -0.47 -0.01 0.06 -0.04 3.20 2.73 2jxyA12 HIS 369 HD2 -0.29 0.02 0.02 -0.04 6.97 6.68 2jxyA12 HIS 369 HE1 -0.07 0.02 -0.06 -0.04 7.75 7.59 2jxyA12 SER 370 H -0.22 0.53 -0.71 -0.55 8.46 7.51 2jxyA12 SER 370 HA 0.20 0.06 0.36 -0.75 4.49 4.36 2jxyA12 SER 370 HB2 -0.16 -0.02 0.14 -0.04 3.95 3.87 2jxyA12 SER 370 HB3 0.01 0.03 0.00 -0.04 3.93 3.94 2jxyA12 PHE 371 H 0.44 0.77 -0.45 -0.55 8.34 8.55 2jxyA12 PHE 371 HA 0.08 0.17 0.66 -0.75 4.62 4.77 2jxyA12 PHE 371 HB2 0.09 -0.04 0.12 -0.04 3.15 3.28 2jxyA12 PHE 371 HB3 -0.01 0.08 0.14 -0.04 3.06 3.23 2jxyA12 PHE 371 HD2 0.06 0.07 -0.09 -0.04 7.28 7.28 2jxyA12 PHE 371 HE2 -0.12 -0.04 -0.06 -0.04 7.38 7.12 2jxyA12 PHE 371 HZ -0.46 -0.02 -0.09 -0.04 7.32 6.71 2jxyA12 GLY 372 H 0.19 0.34 -0.64 -0.55 8.43 7.77 2jxyA12 GLY 372 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 2jxyA12 GLY 372 HA3 -0.30 0.12 0.78 -0.51 4.01 4.10 2jxyA12 PHE 373 H 0.14 0.06 -0.30 -0.55 8.34 7.69 2jxyA12 PHE 373 HA 0.30 -0.09 0.31 -0.75 4.62 4.39 2jxyA12 PHE 373 HB2 0.26 -0.05 0.05 -0.04 3.15 3.36 2jxyA12 PHE 373 HB3 0.08 0.29 0.20 -0.04 3.06 3.59 2jxyA12 PHE 373 HD2 0.06 -0.03 0.04 -0.04 7.28 7.31 2jxyA12 PHE 373 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.31 2jxyA12 PHE 373 HZ 0.02 -0.01 0.02 -0.04 7.32 7.30 2jxyA12 PRO 374 HA -0.10 0.21 0.40 -0.51 4.44 4.45 2jxyA12 PRO 374 HB2 0.02 -0.08 0.02 -0.04 2.28 2.20 2jxyA12 PRO 374 HB3 0.03 0.07 0.04 -0.04 2.02 2.11 2jxyA12 PRO 374 HG2 -0.52 0.00 -0.15 -0.04 2.03 1.32 2jxyA12 PRO 374 HG3 -0.75 0.08 -0.05 -0.04 2.03 1.27 2jxyA12 PRO 374 HD2 0.04 0.03 0.02 -0.04 3.68 3.72 2jxyA12 PRO 374 HD3 -0.10 0.08 0.03 -0.04 3.65 3.62 2jxyA12 ASN 375 H 0.01 0.15 0.02 -0.55 8.53 8.16 2jxyA12 ASN 375 HA -0.13 0.25 0.91 -0.75 4.76 5.03 2jxyA12 ASN 375 HB2 -0.02 -0.02 0.18 -0.04 2.88 2.98 2jxyA12 ASN 375 HB3 0.01 0.02 0.22 -0.04 2.79 3.00 2jxyA12 ASN 375 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.01 2jxyA12 ASN 375 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2jxyA12 PHE 376 H -0.03 0.13 -0.29 -0.55 8.34 7.60 2jxyA12 PHE 376 HA -0.00 0.09 0.25 -0.75 4.62 4.21 2jxyA12 PHE 376 HB2 0.13 -0.05 -0.67 -0.04 3.15 2.51 2jxyA12 PHE 376 HB3 0.11 -0.06 0.08 -0.04 3.06 3.14 2jxyA12 PHE 376 HD2 0.18 0.00 0.10 -0.04 7.28 7.53 2jxyA12 PHE 376 HE2 0.10 0.00 0.03 -0.04 7.38 7.47 2jxyA12 PHE 376 HZ 0.07 -0.00 0.03 -0.04 7.32 7.38 2jxyA12 VAL 377 H -0.06 0.23 0.10 -0.55 8.24 7.96 2jxyA12 VAL 377 HA -0.08 0.18 0.86 -0.75 4.13 4.34 2jxyA12 VAL 377 HB -0.01 0.07 -0.04 -0.04 2.12 2.10 2jxyA12 VAL 377 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.74 2jxyA12 VAL 377 HG23 -0.19 0.02 -0.28 -0.04 0.95 0.46 2jxyA12 LYS 378 H -0.01 0.07 0.03 -0.55 8.42 7.96 2jxyA12 LYS 378 HA 0.09 0.03 0.32 -0.75 4.32 4.00 2jxyA12 LYS 378 HB2 0.01 -0.02 -0.51 -0.04 1.87 1.31 2jxyA12 LYS 378 HB3 0.04 0.01 -0.08 -0.04 1.79 1.71 2jxyA12 LYS 378 HG2 0.08 -0.07 0.11 -0.04 1.46 1.53 2jxyA12 LYS 378 HG3 0.13 0.11 0.31 -0.04 1.46 1.96 2jxyA12 LYS 378 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 2jxyA12 LYS 378 HD3 0.07 -0.03 0.03 -0.04 1.68 1.71 2jxyA12 LYS 378 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.83 2jxyA12 LYS 378 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 2jxyA12 LYS 379 H 0.00 0.22 0.11 -0.55 8.42 8.20 2jxyA12 LYS 379 HA 0.05 0.06 0.61 -0.75 4.32 4.29 2jxyA12 LYS 379 HB2 0.07 0.08 0.13 -0.04 1.87 2.12 2jxyA12 LYS 379 HB3 0.05 0.07 -0.21 -0.04 1.79 1.66 2jxyA12 LYS 379 HG2 0.02 -0.10 0.04 -0.04 1.46 1.38 2jxyA12 LYS 379 HG3 0.06 0.11 -0.12 -0.04 1.46 1.46 2jxyA12 LYS 379 HD2 0.05 0.04 -0.04 -0.04 1.69 1.70 2jxyA12 LYS 379 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.52 2jxyA12 LYS 379 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.88 2jxyA12 LYS 379 HE3 0.04 0.03 -0.04 -0.04 2.99 2.98 2jxyA12 ILE 380 H 0.07 0.11 0.13 -0.55 8.25 8.01 2jxyA12 ILE 380 HA 0.10 0.18 0.91 -0.75 4.18 4.62 2jxyA12 ILE 380 HB 0.06 -0.00 -0.07 -0.04 1.89 1.84 2jxyA12 ILE 380 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.31 2jxyA12 ILE 380 HG13 -0.05 -0.14 -0.21 -0.04 1.21 0.76 2jxyA12 ILE 380 HG23 0.14 0.02 0.04 -0.04 0.93 1.09 2jxyA12 ILE 380 HD13 -0.37 0.01 -0.10 -0.04 0.88 0.38 2jxyA12 ASP 381 H 0.21 0.32 0.44 -0.55 8.40 8.82 2jxyA12 ASP 381 HA 0.18 0.25 1.12 -0.75 4.63 5.43 2jxyA12 ASP 381 HB2 0.26 -0.09 0.13 -0.04 2.71 2.96 2jxyA12 ASP 381 HB3 0.35 -0.12 0.01 -0.04 2.70 2.91 2jxyA12 ALA 382 H 0.28 0.04 0.39 -0.55 8.40 8.56 2jxyA12 ALA 382 HA 0.19 0.18 0.77 -0.75 4.34 4.74 2jxyA12 ALA 382 HB3 0.40 -0.05 -0.08 -0.04 1.41 1.64 2jxyA12 ALA 383 H 0.05 0.32 0.24 -0.55 8.40 8.46 2jxyA12 ALA 383 HA -0.58 0.28 0.96 -0.75 4.34 4.24 2jxyA12 ALA 383 HB3 -0.37 -0.01 -0.13 -0.04 1.41 0.86 2jxyA12 VAL 384 H -0.33 0.60 0.22 -0.55 8.24 8.18 2jxyA12 VAL 384 HA -0.04 0.16 1.00 -0.75 4.13 4.49 2jxyA12 VAL 384 HB 0.05 0.01 -0.08 -0.04 2.12 2.06 2jxyA12 VAL 384 HG13 0.10 0.03 -0.39 -0.04 0.97 0.67 2jxyA12 VAL 384 HG23 0.30 0.02 -0.02 -0.04 0.95 1.21 2jxyA12 PHE 385 H 0.00 0.19 0.19 -0.55 8.34 8.17 2jxyA12 PHE 385 HA -0.28 0.21 1.08 -0.75 4.62 4.88 2jxyA12 PHE 385 HB2 -0.12 0.02 -0.09 -0.04 3.15 2.92 2jxyA12 PHE 385 HB3 -0.10 -0.00 0.12 -0.04 3.06 3.04 2jxyA12 PHE 385 HD2 -0.10 0.03 -0.22 -0.04 7.28 6.96 2jxyA12 PHE 385 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.12 2jxyA12 PHE 385 HZ -0.09 0.02 -0.08 -0.04 7.32 7.13 2jxyA12 ASN 386 H -0.56 0.76 0.29 -0.55 8.53 8.47 2jxyA12 ASN 386 HA -0.81 0.29 1.05 -0.75 4.76 4.54 2jxyA12 ASN 386 HB2 -0.47 0.12 0.09 -0.04 2.88 2.58 2jxyA12 ASN 386 HB3 -0.18 -0.29 0.05 -0.04 2.79 2.34 2jxyA12 ASN 386 HD21 -0.20 -0.25 0.07 -0.04 7.03 6.61 2jxyA12 ASN 386 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.74 2jxyA12 PRO 387 HA -0.76 0.12 0.55 -0.51 4.44 3.84 2jxyA12 PRO 387 HB2 -0.30 0.09 0.03 -0.04 2.28 2.06 2jxyA12 PRO 387 HB3 -0.28 0.03 0.11 -0.04 2.02 1.83 2jxyA12 PRO 387 HG2 -0.18 0.08 0.07 -0.04 2.03 1.96 2jxyA12 PRO 387 HG3 -0.25 0.08 0.09 -0.04 2.03 1.91 2jxyA12 PRO 387 HD2 -0.51 0.06 0.25 -0.04 3.68 3.45 2jxyA12 PRO 387 HD3 -1.12 0.32 0.25 -0.04 3.65 3.06 2jxyA12 ARG 388 H -0.28 0.08 -0.17 -0.55 8.46 7.54 2jxyA12 ARG 388 HA -0.15 0.18 0.48 -0.75 4.34 4.10 2jxyA12 ARG 388 HB2 0.04 -0.04 -0.00 -0.04 1.90 1.86 2jxyA12 ARG 388 HB3 -0.02 0.07 0.03 -0.04 1.80 1.84 2jxyA12 ARG 388 HG2 -0.13 -0.09 0.05 -0.04 1.67 1.45 2jxyA12 ARG 388 HG3 -0.13 0.03 0.01 -0.04 1.67 1.53 2jxyA12 ARG 388 HD2 -0.08 0.04 0.02 -0.04 3.22 3.16 2jxyA12 ARG 388 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 2jxyA12 PHE 389 H 0.01 0.01 -0.28 -0.55 8.34 7.52 2jxyA12 PHE 389 HA 0.12 0.29 0.85 -0.75 4.62 5.12 2jxyA12 PHE 389 HB2 0.04 -0.07 0.03 -0.04 3.15 3.11 2jxyA12 PHE 389 HB3 0.12 -0.05 0.01 -0.04 3.06 3.10 2jxyA12 PHE 389 HD2 0.10 -0.07 -0.11 -0.04 7.28 7.16 2jxyA12 PHE 389 HE2 0.10 0.01 -0.05 -0.04 7.38 7.40 2jxyA12 PHE 389 HZ 0.10 0.02 -0.04 -0.04 7.32 7.36 2jxyA12 TYR 390 H -0.19 0.05 -0.18 -0.55 8.29 7.41 2jxyA12 TYR 390 HA 0.26 0.02 0.35 -0.75 4.56 4.44 2jxyA12 TYR 390 HB2 0.09 0.21 -0.39 -0.04 3.06 2.93 2jxyA12 TYR 390 HB3 0.15 -0.15 0.22 -0.04 2.98 3.15 2jxyA12 TYR 390 HD2 0.07 -0.03 -0.17 -0.04 7.15 6.97 2jxyA12 TYR 390 HE2 0.03 -0.02 0.00 -0.04 6.85 6.83 2jxyA12 ARG 391 H 0.15 0.00 -0.54 -0.55 8.46 7.52 2jxyA12 ARG 391 HA 0.27 0.17 1.08 -0.75 4.34 5.11 2jxyA12 ARG 391 HB2 0.26 -0.07 -0.11 -0.04 1.90 1.94 2jxyA12 ARG 391 HB3 0.25 0.03 -0.07 -0.04 1.80 1.97 2jxyA12 ARG 391 HG2 0.27 0.01 -0.30 -0.04 1.67 1.61 2jxyA12 ARG 391 HG3 0.44 0.06 -0.05 -0.04 1.67 2.08 2jxyA12 ARG 391 HD2 0.16 -0.03 -0.28 -0.04 3.22 3.03 2jxyA12 ARG 391 HD3 0.14 -0.16 -0.11 -0.04 3.22 3.05 2jxyA12 THR 392 H 0.26 0.46 0.24 -0.55 8.28 8.69 2jxyA12 THR 392 HA -0.11 0.21 1.15 -0.75 4.39 4.89 2jxyA12 THR 392 HB 0.22 -0.00 0.06 -0.04 4.32 4.55 2jxyA12 THR 392 HG23 -0.44 0.02 -0.30 -0.04 1.22 0.45 2jxyA12 TYR 393 H -0.22 0.61 0.33 -0.55 8.29 8.46 2jxyA12 TYR 393 HA 0.25 0.27 0.83 -0.75 4.56 5.16 2jxyA12 TYR 393 HB2 0.03 -0.08 0.12 -0.04 3.06 3.09 2jxyA12 TYR 393 HB3 0.35 0.04 -0.01 -0.04 2.98 3.33 2jxyA12 TYR 393 HD2 0.25 0.01 -0.18 -0.04 7.15 7.18 2jxyA12 TYR 393 HE2 0.06 -0.01 -0.14 -0.04 6.85 6.72 2jxyA12 PHE 394 H 0.47 0.43 0.20 -0.55 8.34 8.89 2jxyA12 PHE 394 HA -0.25 0.29 1.08 -0.75 4.62 4.99 2jxyA12 PHE 394 HB2 0.14 -0.07 0.04 -0.04 3.15 3.22 2jxyA12 PHE 394 HB3 -0.02 0.00 -0.08 -0.04 3.06 2.91 2jxyA12 PHE 394 HD2 -0.12 0.04 -0.18 -0.04 7.28 6.98 2jxyA12 PHE 394 HE2 -0.57 -0.00 -0.13 -0.04 7.38 6.64 2jxyA12 PHE 394 HZ -0.31 0.01 -0.13 -0.04 7.32 6.85 2jxyA12 PHE 395 H -0.03 0.36 0.28 -0.55 8.34 8.40 2jxyA12 PHE 395 HA 0.30 0.50 1.05 -0.75 4.62 5.73 2jxyA12 PHE 395 HB2 0.18 -0.15 0.24 -0.04 3.15 3.37 2jxyA12 PHE 395 HB3 0.19 0.06 -0.02 -0.04 3.06 3.26 2jxyA12 PHE 395 HD2 0.24 0.08 -0.13 -0.04 7.28 7.43 2jxyA12 PHE 395 HE2 0.22 -0.01 -0.20 -0.04 7.38 7.34 2jxyA12 PHE 395 HZ 0.39 -0.01 -0.18 -0.04 7.32 7.48 2jxyA12 VAL 396 H 0.37 0.30 0.12 -0.55 8.24 8.47 2jxyA12 VAL 396 HA 0.14 0.24 1.01 -0.75 4.13 4.77 2jxyA12 VAL 396 HB 0.20 -0.03 0.21 -0.04 2.12 2.46 2jxyA12 VAL 396 HG13 -0.06 0.13 0.05 -0.04 0.97 1.05 2jxyA12 VAL 396 HG23 0.11 -0.04 -0.19 -0.04 0.95 0.79 2jxyA12 ASP 397 H 0.15 0.27 -0.09 -0.55 8.40 8.18 2jxyA12 ASP 397 HA 0.09 0.09 0.40 -0.75 4.63 4.45 2jxyA12 ASP 397 HB2 0.02 0.09 0.36 -0.04 2.71 3.13 2jxyA12 ASP 397 HB3 0.03 0.00 0.06 -0.04 2.70 2.75 2jxyA12 ASN 398 H 0.11 0.78 0.16 -0.55 8.53 9.03 2jxyA12 ASN 398 HA 0.11 0.25 0.73 -0.75 4.76 5.09 2jxyA12 ASN 398 HB2 0.07 -0.07 0.24 -0.04 2.88 3.09 2jxyA12 ASN 398 HB3 0.06 0.05 -0.06 -0.04 2.79 2.80 2jxyA12 ASN 398 HD21 0.06 -0.02 0.04 -0.04 7.03 7.07 2jxyA12 ASN 398 HD22 0.08 -0.00 0.04 -0.04 7.74 7.82 2jxyA12 GLN 399 H 0.28 0.08 0.00 -0.55 8.47 8.28 2jxyA12 GLN 399 HA 0.27 0.39 0.91 -0.75 4.36 5.18 2jxyA12 GLN 399 HB2 0.38 -0.09 0.12 -0.04 2.15 2.52 2jxyA12 GLN 399 HB3 0.54 -0.00 0.05 -0.04 2.02 2.57 2jxyA12 GLN 399 HG2 0.31 0.16 -0.32 -0.04 2.40 2.51 2jxyA12 GLN 399 HG3 0.59 -0.01 0.01 -0.04 2.39 2.93 2jxyA12 GLN 399 HE21 0.21 0.22 0.31 -0.04 6.97 7.67 2jxyA12 GLN 399 HE22 0.14 -0.02 -0.10 -0.04 7.69 7.67 2jxyA12 TYR 400 H 0.33 0.48 -0.06 -0.55 8.29 8.49 2jxyA12 TYR 400 HA 0.41 0.24 0.95 -0.75 4.56 5.40 2jxyA12 TYR 400 HB2 0.20 -0.11 -0.53 -0.04 3.06 2.58 2jxyA12 TYR 400 HB3 0.10 -0.13 -0.31 -0.04 2.98 2.61 2jxyA12 TYR 400 HD2 0.11 -0.00 -0.07 -0.04 7.15 7.16 2jxyA12 TYR 400 HE2 -0.41 -0.01 -0.08 -0.04 6.85 6.30 2jxyA12 TRP 401 H 0.58 0.60 0.24 -0.55 7.97 8.84 2jxyA12 TRP 401 HA 0.05 0.28 0.86 -0.75 4.62 5.05 2jxyA12 TRP 401 HB2 0.20 0.04 0.09 -0.04 3.23 3.52 2jxyA12 TRP 401 HB3 0.11 -0.03 0.01 -0.04 3.23 3.29 2jxyA12 TRP 401 HD1 0.22 -0.06 -0.14 -0.04 7.22 7.20 2jxyA12 TRP 401 HE1 0.23 0.03 -0.11 -0.04 10.20 10.31 2jxyA12 TRP 401 HE3 0.05 -0.05 -0.03 -0.04 7.59 7.52 2jxyA12 TRP 401 HZ2 0.03 0.00 -0.06 -0.04 7.44 7.38 2jxyA12 TRP 401 HZ3 -0.04 0.21 -0.03 -0.04 7.13 7.23 2jxyA12 TRP 401 HH2 -0.02 -0.03 0.04 -0.04 7.19 7.14 2jxyA12 ARG 402 H 0.19 0.24 0.13 -0.55 8.46 8.46 2jxyA12 ARG 402 HA 0.36 0.23 0.78 -0.75 4.34 4.95 2jxyA12 ARG 402 HB2 -0.35 0.07 -0.26 -0.04 1.90 1.32 2jxyA12 ARG 402 HB3 -0.48 -0.00 0.05 -0.04 1.80 1.33 2jxyA12 ARG 402 HG2 0.17 0.01 -0.33 -0.04 1.67 1.48 2jxyA12 ARG 402 HG3 0.47 -0.02 -0.17 -0.04 1.67 1.91 2jxyA12 ARG 402 HD2 -0.07 -0.01 -0.12 -0.04 3.22 2.98 2jxyA12 ARG 402 HD3 0.21 -0.01 -0.12 -0.04 3.22 3.25 2jxyA12 TYR 403 H 0.43 0.51 0.22 -0.55 8.29 8.90 2jxyA12 TYR 403 HA 0.12 0.08 0.99 -0.75 4.56 5.00 2jxyA12 TYR 403 HB2 0.07 -0.00 -0.01 -0.04 3.06 3.08 2jxyA12 TYR 403 HB3 0.18 0.02 0.10 -0.04 2.98 3.24 2jxyA12 TYR 403 HD2 0.15 -0.10 -0.44 -0.04 7.15 6.72 2jxyA12 TYR 403 HE2 0.13 0.06 0.01 -0.04 6.85 7.01 2jxyA12 ASP 404 H -0.37 0.19 -0.08 -0.55 8.40 7.60 2jxyA12 ASP 404 HA 0.12 0.16 0.62 -0.75 4.63 4.77 2jxyA12 ASP 404 HB2 -0.14 0.34 0.05 -0.04 2.71 2.92 2jxyA12 ASP 404 HB3 -0.09 -0.41 0.03 -0.04 2.70 2.19 2jxyA12 GLU 405 H 0.20 0.31 0.32 -0.55 8.60 8.89 2jxyA12 GLU 405 HA 0.30 0.22 0.82 -0.75 4.29 4.88 2jxyA12 GLU 405 HB2 0.19 -0.02 0.06 -0.04 2.09 2.29 2jxyA12 GLU 405 HB3 0.18 0.12 0.13 -0.04 1.99 2.38 2jxyA12 GLU 405 HG2 0.08 0.01 0.02 -0.04 2.34 2.41 2jxyA12 GLU 405 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.17 2jxyA12 ARG 406 H 0.13 0.12 0.18 -0.55 8.46 8.34 2jxyA12 ARG 406 HA 0.04 0.15 0.45 -0.75 4.34 4.22 2jxyA12 ARG 406 HB2 -0.09 0.05 0.06 -0.04 1.90 1.88 2jxyA12 ARG 406 HB3 -0.03 0.02 0.12 -0.04 1.80 1.87 2jxyA12 ARG 406 HG2 -0.00 0.08 0.02 -0.04 1.67 1.72 2jxyA12 ARG 406 HG3 0.03 -0.28 0.06 -0.04 1.67 1.43 2jxyA12 ARG 406 HD2 -0.04 0.04 -0.43 -0.04 3.22 2.76 2jxyA12 ARG 406 HD3 -0.11 0.02 -0.10 -0.04 3.22 2.99 2jxyA12 ARG 407 H 0.03 -0.18 -0.33 -0.55 8.46 7.42 2jxyA12 ARG 407 HA -0.01 0.26 0.76 -0.75 4.34 4.60 2jxyA12 ARG 407 HB2 -0.02 -0.10 0.03 -0.04 1.90 1.77 2jxyA12 ARG 407 HB3 -0.05 -0.00 -0.12 -0.04 1.80 1.59 2jxyA12 ARG 407 HG2 -0.02 0.02 -0.07 -0.04 1.67 1.55 2jxyA12 ARG 407 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.58 2jxyA12 ARG 407 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.07 2jxyA12 ARG 407 HD3 -0.02 0.06 0.04 -0.04 3.22 3.26 2jxyA12 GLN 408 H -0.03 -0.12 -0.44 -0.55 8.47 7.34 2jxyA12 GLN 408 HA 0.04 0.20 0.30 -0.75 4.36 4.15 2jxyA12 GLN 408 HB2 0.04 0.05 -0.53 -0.04 2.15 1.67 2jxyA12 GLN 408 HB3 0.02 0.05 0.33 -0.04 2.02 2.38 2jxyA12 GLN 408 HG2 0.21 -0.05 0.11 -0.04 2.40 2.63 2jxyA12 GLN 408 HG3 0.15 0.01 0.01 -0.04 2.39 2.52 2jxyA12 GLN 408 HE21 0.14 -0.03 0.02 -0.04 6.97 7.07 2jxyA12 GLN 408 HE22 0.07 -0.01 0.01 -0.04 7.69 7.72 2jxyA12 MET 409 H -0.22 -0.07 -0.10 -0.55 8.47 7.52 2jxyA12 MET 409 HA -0.19 0.24 0.89 -0.75 4.52 4.70 2jxyA12 MET 409 HB2 -0.08 0.09 -0.27 -0.04 2.15 1.85 2jxyA12 MET 409 HB3 -0.09 -0.09 0.04 -0.04 2.03 1.85 2jxyA12 MET 409 HG2 -0.06 -0.04 -0.08 -0.04 2.63 2.41 2jxyA12 MET 409 HG3 -0.09 0.15 -0.21 -0.04 2.56 2.36 2jxyA12 MET 409 HE3 -0.04 0.01 -0.03 -0.04 2.10 2.00 2jxyA12 MET 410 H -0.40 0.23 0.05 -0.55 8.47 7.81 2jxyA12 MET 410 HA -0.25 -0.21 0.58 -0.75 4.52 3.88 2jxyA12 MET 410 HB2 0.18 0.04 0.04 -0.04 2.15 2.37 2jxyA12 MET 410 HB3 -0.06 -0.03 0.14 -0.04 2.03 2.03 2jxyA12 MET 410 HG2 -0.35 0.20 0.11 -0.04 2.63 2.55 2jxyA12 MET 410 HG3 -0.15 -0.07 0.11 -0.04 2.56 2.40 2jxyA12 MET 410 HE3 -0.06 -0.00 -0.04 -0.04 2.10 1.95 2jxyA12 ASP 411 H -0.05 0.24 0.33 -0.55 8.40 8.37 2jxyA12 ASP 411 HA -0.07 0.09 0.35 -0.75 4.63 4.26 2jxyA12 ASP 411 HB2 -0.32 0.02 0.19 -0.04 2.71 2.55 2jxyA12 ASP 411 HB3 -0.16 0.06 -0.21 -0.04 2.70 2.35 2jxyA12 PRO 412 HA 0.04 0.03 0.55 -0.51 4.44 4.56 2jxyA12 PRO 412 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 2jxyA12 PRO 412 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2jxyA12 PRO 412 HG2 -0.01 0.02 0.13 -0.04 2.03 2.14 2jxyA12 PRO 412 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 2jxyA12 PRO 412 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 2jxyA12 PRO 412 HD3 -0.03 0.14 0.18 -0.04 3.65 3.90 2jxyA12 GLY 413 H 0.11 0.13 0.16 -0.55 8.43 8.28 2jxyA12 GLY 413 HA2 -0.08 -0.09 0.37 -0.51 4.01 3.70 2jxyA12 GLY 413 HA3 -0.07 0.05 0.34 -0.51 4.01 3.81 2jxyA12 TYR 414 H -1.22 0.05 -0.07 -0.55 8.29 6.51 2jxyA12 TYR 414 HA -0.44 0.27 0.76 -0.75 4.56 4.40 2jxyA12 TYR 414 HB2 -0.74 0.02 -0.28 -0.04 3.06 2.02 2jxyA12 TYR 414 HB3 -1.11 -0.09 0.24 -0.04 2.98 1.98 2jxyA12 TYR 414 HD2 -0.45 0.16 0.01 -0.04 7.15 6.83 2jxyA12 TYR 414 HE2 -0.34 -0.01 -0.03 -0.04 6.85 6.42 2jxyA12 PRO 415 HA -0.12 0.06 0.55 -0.51 4.44 4.43 2jxyA12 PRO 415 HB2 -0.10 0.05 0.22 -0.04 2.28 2.40 2jxyA12 PRO 415 HB3 -0.12 0.01 0.11 -0.04 2.02 1.98 2jxyA12 PRO 415 HG2 -0.17 0.05 0.06 -0.04 2.03 1.93 2jxyA12 PRO 415 HG3 -0.16 0.02 0.02 -0.04 2.03 1.87 2jxyA12 PRO 415 HD2 -0.32 0.21 -0.11 -0.04 3.68 3.42 2jxyA12 PRO 415 HD3 -0.29 -0.05 -0.39 -0.04 3.65 2.88 2jxyA12 LYS 416 H -0.17 0.57 0.20 -0.55 8.42 8.46 2jxyA12 LYS 416 HA -0.10 0.19 0.75 -0.75 4.32 4.41 2jxyA12 LYS 416 HB2 -0.01 0.26 0.15 -0.04 1.87 2.22 2jxyA12 LYS 416 HB3 0.13 -0.12 0.17 -0.04 1.79 1.93 2jxyA12 LYS 416 HG2 -0.64 -0.09 -0.37 -0.04 1.46 0.32 2jxyA12 LYS 416 HG3 -0.91 0.03 -0.04 -0.04 1.46 0.50 2jxyA12 LYS 416 HD2 -0.24 -0.01 -0.01 -0.04 1.69 1.39 2jxyA12 LYS 416 HD3 -0.17 -0.04 0.03 -0.04 1.68 1.46 2jxyA12 LYS 416 HE2 -0.31 0.04 -0.11 -0.04 2.99 2.57 2jxyA12 LYS 416 HE3 -0.66 0.02 -0.08 -0.04 2.99 2.22 2jxyA12 LEU 417 H 0.10 0.23 0.18 -0.55 8.37 8.34 2jxyA12 LEU 417 HA 0.16 0.19 0.78 -0.75 4.35 4.73 2jxyA12 LEU 417 HB2 0.04 0.08 -0.12 -0.04 1.64 1.59 2jxyA12 LEU 417 HB3 0.02 -0.15 -0.09 -0.04 1.64 1.37 2jxyA12 LEU 417 HG 0.06 -0.14 0.02 -0.04 1.64 1.54 2jxyA12 LEU 417 HD13 0.10 0.07 0.08 -0.04 0.93 1.15 2jxyA12 LEU 417 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 2jxyA12 ILE 418 H 0.09 0.24 -0.07 -0.55 8.25 7.96 2jxyA12 ILE 418 HA -0.11 0.10 0.39 -0.75 4.18 3.80 2jxyA12 ILE 418 HB -0.10 0.07 0.05 -0.04 1.89 1.88 2jxyA12 ILE 418 HG12 0.12 0.02 -0.14 -0.04 1.49 1.45 2jxyA12 ILE 418 HG13 0.28 -0.11 -0.32 -0.04 1.21 1.02 2jxyA12 ILE 418 HG23 -0.20 0.01 -0.17 -0.04 0.93 0.53 2jxyA12 ILE 418 HD13 0.07 0.00 -0.12 -0.04 0.88 0.79 2jxyA12 THR 419 H -0.06 0.17 -0.09 -0.55 8.28 7.76 2jxyA12 THR 419 HA -0.07 0.14 0.21 -0.75 4.39 3.92 2jxyA12 THR 419 HB -0.06 -0.05 -0.61 -0.04 4.32 3.55 2jxyA12 THR 419 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.92 2jxyA12 LYS 420 H -0.05 -0.14 -1.21 -0.55 8.42 6.47 2jxyA12 LYS 420 HA -0.06 0.08 0.31 -0.75 4.32 3.89 2jxyA12 LYS 420 HB2 -0.03 -0.00 0.00 -0.04 1.87 1.80 2jxyA12 LYS 420 HB3 -0.06 0.04 -0.05 -0.04 1.79 1.68 2jxyA12 LYS 420 HG2 -0.04 0.05 -0.08 -0.04 1.46 1.35 2jxyA12 LYS 420 HG3 -0.02 -0.09 -0.14 -0.04 1.46 1.17 2jxyA12 LYS 420 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2jxyA12 LYS 420 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 2jxyA12 LYS 420 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 2jxyA12 LYS 420 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2jxyA12 ASN 421 H -0.17 0.41 0.10 -0.55 8.53 8.32 2jxyA12 ASN 421 HA -0.33 -0.00 0.32 -0.75 4.76 4.00 2jxyA12 ASN 421 HB2 -0.49 0.09 0.19 -0.04 2.88 2.63 2jxyA12 ASN 421 HB3 -1.06 -0.04 -0.03 -0.04 2.79 1.61 2jxyA12 ASN 421 HD21 -0.11 -0.02 0.03 -0.04 7.03 6.90 2jxyA12 ASN 421 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.63 2jxyA12 PHE 422 H -0.20 0.72 -0.26 -0.55 8.34 8.04 2jxyA12 PHE 422 HA -0.15 0.18 0.83 -0.75 4.62 4.72 2jxyA12 PHE 422 HB2 -0.35 -0.05 -0.07 -0.04 3.15 2.64 2jxyA12 PHE 422 HB3 -0.67 -0.05 -0.19 -0.04 3.06 2.10 2jxyA12 PHE 422 HD2 -0.61 0.00 -0.13 -0.04 7.28 6.51 2jxyA12 PHE 422 HE2 -0.44 -0.01 -0.12 -0.04 7.38 6.77 2jxyA12 PHE 422 HZ -0.08 -0.02 -0.12 -0.04 7.32 7.06 2jxyA12 GLN 423 H 0.14 0.24 -0.08 -0.55 8.47 8.22 2jxyA12 GLN 423 HA 0.01 0.10 0.75 -0.75 4.36 4.47 2jxyA12 GLN 423 HB2 0.01 -0.02 0.23 -0.04 2.15 2.32 2jxyA12 GLN 423 HB3 -0.02 -0.08 0.11 -0.04 2.02 1.99 2jxyA12 GLN 423 HG2 -0.03 0.23 -0.09 -0.04 2.40 2.48 2jxyA12 GLN 423 HG3 -0.02 -0.05 0.06 -0.04 2.39 2.34 2jxyA12 GLN 423 HE21 -0.05 0.07 0.04 -0.04 6.97 6.99 2jxyA12 GLN 423 HE22 -0.04 -0.11 -0.01 -0.04 7.69 7.49 2jxyA12 GLY 424 H 0.07 0.19 -0.13 -0.55 8.43 8.01 2jxyA12 GLY 424 HA2 -0.11 0.11 0.30 -0.51 4.01 3.80 2jxyA12 GLY 424 HA3 -0.27 0.04 0.19 -0.51 4.01 3.46 2jxyA12 ILE 425 H -0.15 -0.07 0.12 -0.55 8.25 7.60 2jxyA12 ILE 425 HA -0.29 0.14 0.60 -0.75 4.18 3.88 2jxyA12 ILE 425 HB -0.74 -0.02 -0.03 -0.04 1.89 1.05 2jxyA12 ILE 425 HG12 -0.33 0.26 -0.29 -0.04 1.49 1.09 2jxyA12 ILE 425 HG13 -0.72 -0.07 -0.19 -0.04 1.21 0.19 2jxyA12 ILE 425 HG23 -1.11 0.01 -0.50 -0.04 0.93 -0.72 2jxyA12 ILE 425 HD13 -0.22 -0.13 -0.08 -0.04 0.88 0.41 2jxyA12 GLY 426 H -0.18 0.01 0.16 -0.55 8.43 7.87 2jxyA12 GLY 426 HA2 -0.12 0.05 0.36 -0.51 4.01 3.79 2jxyA12 GLY 426 HA3 -0.14 0.31 0.90 -0.51 4.01 4.57 2jxyA12 PRO 427 HA -0.03 -0.16 0.55 -0.51 4.44 4.28 2jxyA12 PRO 427 HB2 0.00 0.10 0.06 -0.04 2.28 2.41 2jxyA12 PRO 427 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 2jxyA12 PRO 427 HG2 -0.02 0.09 0.05 -0.04 2.03 2.12 2jxyA12 PRO 427 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 2jxyA12 PRO 427 HD2 -0.06 0.18 0.23 -0.04 3.68 3.99 2jxyA12 PRO 427 HD3 -0.07 0.11 0.21 -0.04 3.65 3.86 2jxyA12 LYS 428 H -0.05 0.12 -0.29 -0.55 8.42 7.65 2jxyA12 LYS 428 HA 0.01 0.34 1.01 -0.75 4.32 4.93 2jxyA12 LYS 428 HB2 -0.00 -0.10 -0.02 -0.04 1.87 1.71 2jxyA12 LYS 428 HB3 0.01 0.01 -0.05 -0.04 1.79 1.71 2jxyA12 LYS 428 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 2jxyA12 LYS 428 HG3 0.04 0.32 0.22 -0.04 1.46 2.00 2jxyA12 LYS 428 HD2 0.02 -0.09 -0.11 -0.04 1.69 1.47 2jxyA12 LYS 428 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 2jxyA12 LYS 428 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2jxyA12 LYS 428 HE3 0.04 0.09 -0.16 -0.04 2.99 2.92 2jxyA12 ILE 429 H 0.03 0.31 0.16 -0.55 8.25 8.20 2jxyA12 ILE 429 HA 0.05 0.19 0.78 -0.75 4.18 4.44 2jxyA12 ILE 429 HB -0.17 0.01 -0.33 -0.04 1.89 1.37 2jxyA12 ILE 429 HG12 0.15 -0.04 -0.19 -0.04 1.49 1.37 2jxyA12 ILE 429 HG13 0.20 -0.02 -0.20 -0.04 1.21 1.15 2jxyA12 ILE 429 HG23 -0.09 0.01 -0.23 -0.04 0.93 0.59 2jxyA12 ILE 429 HD13 0.24 0.01 -0.08 -0.04 0.88 1.01 2jxyA12 ASP 430 H 0.19 0.19 0.19 -0.55 8.40 8.43 2jxyA12 ASP 430 HA 0.17 0.22 1.13 -0.75 4.63 5.39 2jxyA12 ASP 430 HB2 0.19 -0.14 0.31 -0.04 2.71 3.03 2jxyA12 ASP 430 HB3 0.28 -0.03 0.21 -0.04 2.70 3.12 2jxyA12 ALA 431 H 0.29 0.35 0.37 -0.55 8.40 8.86 2jxyA12 ALA 431 HA 0.21 0.26 0.90 -0.75 4.34 4.96 2jxyA12 ALA 431 HB3 0.16 -0.02 -0.13 -0.04 1.41 1.38 2jxyA12 VAL 432 H 0.14 0.26 0.27 -0.55 8.24 8.36 2jxyA12 VAL 432 HA -0.21 0.26 0.91 -0.75 4.13 4.34 2jxyA12 VAL 432 HB 0.22 -0.08 -0.07 -0.04 2.12 2.15 2jxyA12 VAL 432 HG13 -0.60 0.00 -0.04 -0.04 0.97 0.30 2jxyA12 VAL 432 HG23 0.26 0.03 -0.31 -0.04 0.95 0.89 2jxyA12 PHE 433 H -0.73 0.41 0.26 -0.55 8.34 7.72 2jxyA12 PHE 433 HA -0.07 0.21 0.88 -0.75 4.62 4.89 2jxyA12 PHE 433 HB2 -0.14 -0.02 -0.13 -0.04 3.15 2.82 2jxyA12 PHE 433 HB3 -0.15 0.07 -0.27 -0.04 3.06 2.67 2jxyA12 PHE 433 HD2 -0.28 -0.06 -0.32 -0.04 7.28 6.57 2jxyA12 PHE 433 HE2 -0.78 0.04 -0.09 -0.04 7.38 6.51 2jxyA12 PHE 433 HZ 0.53 0.04 -0.11 -0.04 7.32 7.74 2jxyA12 TYR 434 H 0.15 0.19 0.18 -0.55 8.29 8.26 2jxyA12 TYR 434 HA -0.24 0.16 0.90 -0.75 4.56 4.63 2jxyA12 TYR 434 HB2 -0.25 -0.04 0.20 -0.04 3.06 2.92 2jxyA12 TYR 434 HB3 -0.05 -0.00 0.37 -0.04 2.98 3.26 2jxyA12 TYR 434 HD2 -0.39 -0.03 0.07 -0.04 7.15 6.75 2jxyA12 TYR 434 HE2 0.11 -0.02 -0.03 -0.04 6.85 6.87 2jxyA12 SER 435 H -0.07 0.30 -0.02 -0.55 8.46 8.12 2jxyA12 SER 435 HA -0.15 0.21 0.95 -0.75 4.49 4.74 2jxyA12 SER 435 HB2 -0.22 0.05 -0.03 -0.04 3.95 3.71 2jxyA12 SER 435 HB3 -0.20 -0.06 -0.24 -0.04 3.93 3.39 2jxyA12 LYS 436 H -0.23 0.40 0.11 -0.55 8.42 8.14 2jxyA12 LYS 436 HA -0.02 0.11 0.30 -0.75 4.32 3.95 2jxyA12 LYS 436 HB2 0.00 0.08 -0.49 -0.04 1.87 1.42 2jxyA12 LYS 436 HB3 0.29 -0.32 0.13 -0.04 1.79 1.85 2jxyA12 LYS 436 HG2 0.00 0.23 0.25 -0.04 1.46 1.90 2jxyA12 LYS 436 HG3 0.38 -0.02 0.04 -0.04 1.46 1.81 2jxyA12 LYS 436 HD2 0.34 -0.08 0.07 -0.04 1.69 1.99 2jxyA12 LYS 436 HD3 0.15 0.02 0.12 -0.04 1.68 1.93 2jxyA12 LYS 436 HE2 0.11 0.06 0.01 -0.04 2.99 3.13 2jxyA12 LYS 436 HE3 0.10 0.01 0.00 -0.04 2.99 3.07 2jxyA12 ASN 437 H 0.23 0.09 0.15 -0.55 8.53 8.45 2jxyA12 ASN 437 HA 0.00 0.23 0.79 -0.75 4.76 5.02 2jxyA12 ASN 437 HB2 0.11 0.01 0.08 -0.04 2.88 3.04 2jxyA12 ASN 437 HB3 0.13 -0.02 0.06 -0.04 2.79 2.91 2jxyA12 ASN 437 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 2jxyA12 ASN 437 HD22 0.05 -0.00 0.02 -0.04 7.74 7.77 2jxyA12 LYS 438 H -0.09 -0.04 -0.00 -0.55 8.42 7.73 2jxyA12 LYS 438 HA -0.08 0.11 0.33 -0.75 4.32 3.93 2jxyA12 LYS 438 HB2 -0.11 0.30 0.05 -0.04 1.87 2.06 2jxyA12 LYS 438 HB3 -0.35 -0.05 -0.02 -0.04 1.79 1.33 2jxyA12 LYS 438 HG2 -0.09 0.04 0.04 -0.04 1.46 1.41 2jxyA12 LYS 438 HG3 -0.13 -0.11 0.13 -0.04 1.46 1.30 2jxyA12 LYS 438 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 2jxyA12 LYS 438 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.61 2jxyA12 LYS 438 HE2 0.13 0.03 0.06 -0.04 2.99 3.17 2jxyA12 LYS 438 HE3 -0.02 0.08 0.12 -0.04 2.99 3.14 2jxyA12 TYR 439 H 0.01 0.23 0.08 -0.55 8.29 8.06 2jxyA12 TYR 439 HA 0.30 0.18 0.87 -0.75 4.56 5.15 2jxyA12 TYR 439 HB2 0.26 -0.04 -0.03 -0.04 3.06 3.20 2jxyA12 TYR 439 HB3 0.27 0.13 0.06 -0.04 2.98 3.40 2jxyA12 TYR 439 HD2 0.15 -0.07 0.07 -0.04 7.15 7.25 2jxyA12 TYR 439 HE2 0.10 -0.01 -0.01 -0.04 6.85 6.89 2jxyA12 TYR 440 H 0.55 0.50 0.30 -0.55 8.29 9.10 2jxyA12 TYR 440 HA 0.13 0.19 1.01 -0.75 4.56 5.14 2jxyA12 TYR 440 HB2 0.21 -0.05 0.07 -0.04 3.06 3.25 2jxyA12 TYR 440 HB3 0.03 0.05 -0.08 -0.04 2.98 2.93 2jxyA12 TYR 440 HD2 -0.03 -0.03 -0.32 -0.04 7.15 6.73 2jxyA12 TYR 440 HE2 0.16 -0.01 -0.13 -0.04 6.85 6.82 2jxyA12 TYR 441 H -0.06 0.32 0.25 -0.55 8.29 8.24 2jxyA12 TYR 441 HA 0.06 0.22 1.00 -0.75 4.56 5.09 2jxyA12 TYR 441 HB2 -0.90 0.06 0.24 -0.04 3.06 2.42 2jxyA12 TYR 441 HB3 -0.37 0.04 -0.05 -0.04 2.98 2.55 2jxyA12 TYR 441 HD2 0.34 -0.11 -0.25 -0.04 7.15 7.08 2jxyA12 TYR 441 HE2 0.20 -0.05 -0.10 -0.04 6.85 6.86 2jxyA12 PHE 442 H 0.25 1.07 0.43 -0.55 8.34 9.53 2jxyA12 PHE 442 HA 0.16 0.17 1.09 -0.75 4.62 5.28 2jxyA12 PHE 442 HB2 0.11 0.06 0.13 -0.04 3.15 3.42 2jxyA12 PHE 442 HB3 0.07 -0.00 -0.03 -0.04 3.06 3.06 2jxyA12 PHE 442 HD2 0.09 0.05 -0.18 -0.04 7.28 7.20 2jxyA12 PHE 442 HE2 0.01 -0.04 -0.19 -0.04 7.38 7.11 2jxyA12 PHE 442 HZ -0.18 -0.03 -0.19 -0.04 7.32 6.88 2jxyA12 PHE 443 H 0.45 0.58 0.33 -0.55 8.34 9.15 2jxyA12 PHE 443 HA 0.22 0.19 1.06 -0.75 4.62 5.33 2jxyA12 PHE 443 HB2 0.24 0.09 0.22 -0.04 3.15 3.66 2jxyA12 PHE 443 HB3 0.32 0.01 -0.07 -0.04 3.06 3.27 2jxyA12 PHE 443 HD2 0.33 -0.03 -0.37 -0.04 7.28 7.17 2jxyA12 PHE 443 HE2 0.46 -0.02 -0.18 -0.04 7.38 7.60 2jxyA12 PHE 443 HZ 0.50 0.00 -0.15 -0.04 7.32 7.63 2jxyA12 GLN 444 H 0.13 0.57 0.15 -0.55 8.47 8.76 2jxyA12 GLN 444 HA 0.13 0.12 1.01 -0.75 4.36 4.87 2jxyA12 GLN 444 HB2 0.00 0.01 0.13 -0.04 2.15 2.25 2jxyA12 GLN 444 HB3 -0.00 -0.02 0.19 -0.04 2.02 2.14 2jxyA12 GLN 444 HG2 0.01 -0.02 -0.09 -0.04 2.40 2.27 2jxyA12 GLN 444 HG3 0.07 -0.20 -0.03 -0.04 2.39 2.19 2jxyA12 GLN 444 HE21 0.04 -0.24 -0.15 -0.04 6.97 6.59 2jxyA12 GLN 444 HE22 -0.16 0.12 0.05 -0.04 7.69 7.66 2jxyA12 GLY 445 H 0.16 0.21 -0.09 -0.55 8.43 8.15 2jxyA12 GLY 445 HA2 0.04 0.05 0.36 -0.51 4.01 3.95 2jxyA12 GLY 445 HA3 0.02 0.11 0.78 -0.51 4.01 4.42 2jxyA12 SER 446 H -0.00 0.12 0.21 -0.55 8.46 8.24 2jxyA12 SER 446 HA -0.12 0.33 1.02 -0.75 4.49 4.97 2jxyA12 SER 446 HB2 -0.10 -0.26 0.07 -0.04 3.95 3.61 2jxyA12 SER 446 HB3 -0.11 0.16 -0.00 -0.04 3.93 3.94 2jxyA12 ASN 447 H 0.01 0.08 0.17 -0.55 8.53 8.24 2jxyA12 ASN 447 HA -0.03 0.10 0.74 -0.75 4.76 4.82 2jxyA12 ASN 447 HB2 0.13 0.07 0.01 -0.04 2.88 3.04 2jxyA12 ASN 447 HB3 0.04 -0.04 0.07 -0.04 2.79 2.82 2jxyA12 ASN 447 HD21 0.03 0.08 0.12 -0.04 7.03 7.22 2jxyA12 ASN 447 HD22 0.03 -0.04 0.12 -0.04 7.74 7.81 2jxyA12 GLN 448 H -0.12 0.58 0.31 -0.55 8.47 8.69 2jxyA12 GLN 448 HA -0.05 0.09 1.19 -0.75 4.36 4.84 2jxyA12 GLN 448 HB2 -1.05 0.11 -0.13 -0.04 2.15 1.03 2jxyA12 GLN 448 HB3 -1.73 -0.07 -0.18 -0.04 2.02 -0.00 2jxyA12 GLN 448 HG2 -0.86 -0.02 -0.18 -0.04 2.40 1.29 2jxyA12 GLN 448 HG3 -0.31 0.01 0.04 -0.04 2.39 2.09 2jxyA12 GLN 448 HE21 0.40 0.00 -0.16 -0.04 6.97 7.18 2jxyA12 GLN 448 HE22 0.50 -0.02 -0.15 -0.04 7.69 7.98 2jxyA12 PHE 449 H 0.31 0.29 0.34 -0.55 8.34 8.72 2jxyA12 PHE 449 HA -0.09 0.25 1.03 -0.75 4.62 5.05 2jxyA12 PHE 449 HB2 0.01 -0.01 0.17 -0.04 3.15 3.28 2jxyA12 PHE 449 HB3 -0.02 0.09 0.09 -0.04 3.06 3.18 2jxyA12 PHE 449 HD2 -0.07 -0.05 -0.15 -0.04 7.28 6.96 2jxyA12 PHE 449 HE2 -0.06 -0.01 -0.07 -0.04 7.38 7.19 2jxyA12 PHE 449 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.18 2jxyA12 GLU 450 H -0.03 0.26 0.35 -0.55 8.60 8.63 2jxyA12 GLU 450 HA 0.06 0.26 1.24 -0.75 4.29 5.09 2jxyA12 GLU 450 HB2 -0.61 0.02 -0.07 -0.04 2.09 1.39 2jxyA12 GLU 450 HB3 -0.21 -0.07 0.09 -0.04 1.99 1.76 2jxyA12 GLU 450 HG2 0.09 0.05 0.02 -0.04 2.34 2.46 2jxyA12 GLU 450 HG3 -0.61 -0.04 -0.14 -0.04 2.34 1.52 2jxyA12 TYR 451 H 0.42 0.78 0.41 -0.55 8.29 9.34 2jxyA12 TYR 451 HA 0.14 0.28 0.92 -0.75 4.56 5.15 2jxyA12 TYR 451 HB2 0.44 0.11 0.03 -0.04 3.06 3.60 2jxyA12 TYR 451 HB3 0.26 -0.16 0.05 -0.04 2.98 3.09 2jxyA12 TYR 451 HD2 -0.03 -0.02 -0.31 -0.04 7.15 6.74 2jxyA12 TYR 451 HE2 -0.04 -0.06 -0.36 -0.04 6.85 6.34 2jxyA12 ASP 452 H 0.08 0.41 0.21 -0.55 8.40 8.55 2jxyA12 ASP 452 HA 0.52 0.24 1.13 -0.75 4.63 5.76 2jxyA12 ASP 452 HB2 0.13 0.12 0.24 -0.04 2.71 3.16 2jxyA12 ASP 452 HB3 0.25 -0.07 0.12 -0.04 2.70 2.96 2jxyA12 PHE 453 H 0.45 0.31 0.05 -0.55 8.34 8.59 2jxyA12 PHE 453 HA 0.27 0.05 0.34 -0.75 4.62 4.53 2jxyA12 PHE 453 HB2 0.12 0.01 0.08 -0.04 3.15 3.31 2jxyA12 PHE 453 HB3 0.09 0.08 -0.06 -0.04 3.06 3.13 2jxyA12 PHE 453 HD2 0.04 0.00 -0.07 -0.04 7.28 7.22 2jxyA12 PHE 453 HE2 0.16 0.01 -0.05 -0.04 7.38 7.46 2jxyA12 PHE 453 HZ 0.13 0.02 -0.04 -0.04 7.32 7.38 2jxyA12 LEU 454 H 0.24 0.01 -0.58 -0.55 8.37 7.50 2jxyA12 LEU 454 HA 0.17 0.05 0.31 -0.75 4.35 4.13 2jxyA12 LEU 454 HB2 0.14 -0.02 0.06 -0.04 1.64 1.78 2jxyA12 LEU 454 HB3 0.16 -0.01 -0.02 -0.04 1.64 1.73 2jxyA12 LEU 454 HG 0.10 0.06 -0.03 -0.04 1.64 1.73 2jxyA12 LEU 454 HD13 0.08 -0.00 0.02 -0.04 0.93 0.99 2jxyA12 LEU 454 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.91 2jxyA12 LEU 455 H 0.14 0.39 -0.32 -0.55 8.37 8.03 2jxyA12 LEU 455 HA 0.08 0.13 0.40 -0.75 4.35 4.21 2jxyA12 LEU 455 HB2 0.05 0.00 0.15 -0.04 1.64 1.79 2jxyA12 LEU 455 HB3 0.07 0.14 -0.20 -0.04 1.64 1.61 2jxyA12 LEU 455 HG 0.04 0.02 -0.19 -0.04 1.64 1.46 2jxyA12 LEU 455 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 2jxyA12 LEU 455 HD23 0.08 -0.02 -0.22 -0.04 0.89 0.70 2jxyA12 GLN 456 H 0.11 0.10 0.04 -0.55 8.47 8.18 2jxyA12 GLN 456 HA 0.17 -0.14 0.19 -0.75 4.36 3.82 2jxyA12 GLN 456 HB2 0.03 0.12 -0.02 -0.04 2.15 2.24 2jxyA12 GLN 456 HB3 0.17 -0.02 0.07 -0.04 2.02 2.20 2jxyA12 GLN 456 HG2 0.09 0.00 -0.01 -0.04 2.40 2.45 2jxyA12 GLN 456 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.31 2jxyA12 GLN 456 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 2jxyA12 GLN 456 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 2jxyA12 ARG 457 H -0.03 0.08 0.09 -0.55 8.46 8.05 2jxyA12 ARG 457 HA -0.12 0.30 0.96 -0.75 4.34 4.73 2jxyA12 ARG 457 HB2 0.01 -0.03 -0.19 -0.04 1.90 1.65 2jxyA12 ARG 457 HB3 -0.01 -0.06 -0.16 -0.04 1.80 1.52 2jxyA12 ARG 457 HG2 -0.03 0.18 0.07 -0.04 1.67 1.85 2jxyA12 ARG 457 HG3 -0.01 -0.00 -0.06 -0.04 1.67 1.57 2jxyA12 ARG 457 HD2 -0.03 -0.04 -0.12 -0.04 3.22 3.00 2jxyA12 ARG 457 HD3 -0.04 -0.08 0.08 -0.04 3.22 3.13 2jxyA12 ILE 458 H -0.08 0.25 0.12 -0.55 8.25 7.98 2jxyA12 ILE 458 HA -0.08 0.31 1.12 -0.75 4.18 4.78 2jxyA12 ILE 458 HB -0.02 -0.01 0.20 -0.04 1.89 2.03 2jxyA12 ILE 458 HG12 -0.05 0.18 0.00 -0.04 1.49 1.59 2jxyA12 ILE 458 HG13 -0.31 -0.15 -0.43 -0.04 1.21 0.28 2jxyA12 ILE 458 HG23 0.05 -0.06 -0.02 -0.04 0.93 0.86 2jxyA12 ILE 458 HD13 -0.08 0.06 0.03 -0.04 0.88 0.85 2jxyA12 THR 459 H -0.07 0.22 -0.01 -0.55 8.28 7.88 2jxyA12 THR 459 HA -0.08 0.22 0.84 -0.75 4.39 4.62 2jxyA12 THR 459 HB -0.04 0.02 -0.12 -0.04 4.32 4.15 2jxyA12 THR 459 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.07 2jxyA12 LYS 460 H -0.17 0.18 -0.21 -0.55 8.42 7.66 2jxyA12 LYS 460 HA -0.15 0.11 0.55 -0.75 4.32 4.08 2jxyA12 LYS 460 HB2 -0.13 0.15 0.00 -0.04 1.87 1.85 2jxyA12 LYS 460 HB3 -0.18 -0.10 -0.05 -0.04 1.79 1.42 2jxyA12 LYS 460 HG2 -0.20 -0.02 -0.07 -0.04 1.46 1.13 2jxyA12 LYS 460 HG3 -0.23 -0.00 -0.18 -0.04 1.46 1.01 2jxyA12 LYS 460 HD2 -0.07 -0.02 -0.27 -0.04 1.69 1.29 2jxyA12 LYS 460 HD3 -0.11 0.03 -0.01 -0.04 1.68 1.55 2jxyA12 LYS 460 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 2jxyA12 LYS 460 HE3 0.13 -0.01 -0.09 -0.04 2.99 2.98 2jxyA12 THR 461 H -0.22 0.25 0.07 -0.55 8.28 7.83 2jxyA12 THR 461 HA -0.46 0.29 0.98 -0.75 4.39 4.44 2jxyA12 THR 461 HB -0.62 0.03 -0.01 -0.04 4.32 3.68 2jxyA12 THR 461 HG23 -1.14 -0.04 -0.21 -0.04 1.22 -0.21 2jxyA12 LEU 462 H -0.19 0.47 0.25 -0.55 8.37 8.35 2jxyA12 LEU 462 HA -0.09 0.17 0.72 -0.75 4.35 4.40 2jxyA12 LEU 462 HB2 -0.05 0.00 0.12 -0.04 1.64 1.68 2jxyA12 LEU 462 HB3 -0.05 -0.03 -0.27 -0.04 1.64 1.25 2jxyA12 LEU 462 HG 0.10 0.24 -0.13 -0.04 1.64 1.80 2jxyA12 LEU 462 HD13 0.30 -0.00 -0.10 -0.04 0.93 1.08 2jxyA12 LEU 462 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.73 2jxyA12 LYS 463 H -0.01 0.16 0.08 -0.55 8.42 8.10 2jxyA12 LYS 463 HA -0.03 0.23 0.88 -0.75 4.32 4.65 2jxyA12 LYS 463 HB2 -0.02 0.06 -0.10 -0.04 1.87 1.77 2jxyA12 LYS 463 HB3 -0.03 -0.11 -0.06 -0.04 1.79 1.55 2jxyA12 LYS 463 HG2 -0.03 -0.00 -0.07 -0.04 1.46 1.32 2jxyA12 LYS 463 HG3 -0.03 0.04 -0.28 -0.04 1.46 1.15 2jxyA12 LYS 463 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 2jxyA12 LYS 463 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.59 2jxyA12 LYS 463 HE2 -0.04 -0.02 -0.22 -0.04 2.99 2.66 2jxyA12 LYS 463 HE3 -0.05 0.05 -0.09 -0.04 2.99 2.86 2jxyA12 SER 464 H -0.01 0.35 0.08 -0.55 8.46 8.33 2jxyA12 SER 464 HA 0.28 0.10 0.32 -0.75 4.49 4.43 2jxyA12 SER 464 HB2 0.03 0.14 0.05 -0.04 3.95 4.13 2jxyA12 SER 464 HB3 -0.16 -0.07 0.13 -0.04 3.93 3.79 2jxyA12 ASN 465 H -0.04 0.09 -0.29 -0.55 8.53 7.74 2jxyA12 ASN 465 HA 0.07 0.13 0.67 -0.75 4.76 4.88 2jxyA12 ASN 465 HB2 -0.05 0.09 0.04 -0.04 2.88 2.92 2jxyA12 ASN 465 HB3 -0.18 0.02 -0.01 -0.04 2.79 2.57 2jxyA12 ASN 465 HD21 -0.05 0.03 -0.28 -0.04 7.03 6.69 2jxyA12 ASN 465 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 2jxyA12 SER 466 H 0.22 0.48 -0.35 -0.55 8.46 8.26 2jxyA12 SER 466 HA 0.02 0.15 0.88 -0.75 4.49 4.79 2jxyA12 SER 466 HB2 0.04 -0.17 0.04 -0.04 3.95 3.82 2jxyA12 SER 466 HB3 0.17 0.11 -0.00 -0.04 3.93 4.16 2jxyA12 TRP 467 H 0.38 -0.00 0.11 -0.55 7.97 7.91 2jxyA12 TRP 467 HA 0.04 0.25 0.85 -0.75 4.62 5.00 2jxyA12 TRP 467 HB2 0.06 -0.01 0.06 -0.04 3.23 3.30 2jxyA12 TRP 467 HB3 0.04 0.09 -0.03 -0.04 3.23 3.29 2jxyA12 TRP 467 HD1 0.08 -0.03 -0.11 -0.04 7.22 7.12 2jxyA12 TRP 467 HE1 0.12 -0.00 -0.11 -0.04 10.20 10.16 2jxyA12 TRP 467 HE3 0.02 0.03 -0.03 -0.04 7.59 7.58 2jxyA12 TRP 467 HZ2 0.08 -0.01 -0.06 -0.04 7.44 7.41 2jxyA12 TRP 467 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.04 2jxyA12 TRP 467 HH2 0.03 -0.01 -0.03 -0.04 7.19 7.13 2jxyA12 PHE 468 H 0.36 -0.10 0.02 -0.55 8.34 8.07 2jxyA12 PHE 468 HA 0.10 0.13 0.23 -0.75 4.62 4.33 2jxyA12 PHE 468 HB2 0.07 -0.04 0.08 -0.04 3.15 3.22 2jxyA12 PHE 468 HB3 0.05 -0.13 -0.02 -0.04 3.06 2.91 2jxyA12 PHE 468 HD2 0.05 -0.10 -0.21 -0.04 7.28 6.98 2jxyA12 PHE 468 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2jxyA12 PHE 468 HZ 0.03 -0.00 0.00 -0.04 7.32 7.31 2jxyA12 GLY 469 H 0.21 -0.22 -0.56 -0.55 8.43 7.31 2jxyA12 GLY 469 HA2 0.01 0.03 0.09 -0.51 4.01 3.63 2jxyA12 GLY 469 HA3 -0.05 0.26 0.86 -0.51 4.01 4.57 2jxyA12 CYS 470 H 0.13 -0.05 -0.13 -0.55 8.50 7.90 2jxyA12 CYS 470 HA 0.06 0.18 0.42 -0.75 4.58 4.50 2jxyA12 CYS 470 HB2 0.23 0.08 -0.13 -0.04 2.97 3.11 2jxyA12 CYS 470 HB3 0.04 -0.12 0.01 -0.04 2.97 2.86