REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2oei_1_A DATA FIRST_RESID 252 DATA SEQUENCE GSDLPAGWMR VQDTSGTYYW HIPTGTTQWE PPGRASP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 252 G HA2 0.000 nan 3.960 nan 0.000 0.244 252 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 252 G C 0.000 174.912 174.900 0.020 0.000 0.946 252 G CA 0.000 45.113 45.100 0.021 0.000 0.502 253 S N -0.828 114.885 115.700 0.022 0.000 2.501 253 S HA 0.525 5.006 4.470 0.018 0.000 0.301 253 S C 0.342 174.957 174.600 0.024 0.000 1.096 253 S CA -0.086 58.132 58.200 0.030 0.000 1.063 253 S CB 1.515 64.739 63.200 0.040 0.000 1.042 253 S HN 0.752 nan 8.310 nan 0.000 0.494 254 D N 3.691 124.105 120.400 0.023 0.000 2.342 254 D HA 0.148 4.799 4.640 0.018 0.000 0.221 254 D C 0.097 176.386 176.300 -0.018 0.000 1.101 254 D CA 0.038 54.038 54.000 0.000 0.000 0.837 254 D CB -0.259 40.538 40.800 -0.005 0.000 0.938 254 D HN 0.364 nan 8.370 nan 0.000 0.508 255 L N 0.481 121.715 121.223 0.018 0.000 2.317 255 L HA 0.475 4.826 4.340 0.018 0.000 0.281 255 L C -2.347 174.561 176.870 0.063 0.000 1.024 255 L CA -2.316 52.535 54.840 0.018 0.000 0.810 255 L CB 1.793 43.926 42.059 0.123 0.000 1.240 255 L HN -0.301 nan 8.230 nan 0.000 0.427 256 P HA 0.074 nan 4.420 nan 0.000 0.270 256 P C -0.529 176.940 177.300 0.282 0.000 1.223 256 P CA -0.387 62.816 63.100 0.171 0.000 0.785 256 P CB 0.538 32.367 31.700 0.215 0.000 0.923 257 A N 1.670 124.600 122.820 0.183 0.000 2.531 257 A HA 0.396 4.727 4.320 0.018 0.000 0.236 257 A C 1.526 179.196 177.584 0.143 0.000 1.062 257 A CA 0.938 53.050 52.037 0.125 0.000 0.760 257 A CB -1.475 17.563 19.000 0.062 0.000 0.995 257 A HN 0.883 nan 8.150 nan 0.000 0.501 258 G N 0.328 109.125 108.800 -0.005 0.000 2.213 258 G HA2 -0.241 3.730 3.960 0.018 0.000 0.236 258 G HA3 -0.241 3.730 3.960 0.018 0.000 0.236 258 G C -0.098 174.590 174.900 -0.352 0.000 0.991 258 G CA 0.251 45.197 45.100 -0.257 0.000 0.629 258 G HN 0.809 nan 8.290 nan 0.000 0.517 259 W N 0.573 121.863 121.300 -0.017 0.000 2.496 259 W HA 0.848 5.516 4.660 0.014 0.000 0.327 259 W C 0.485 176.999 176.519 -0.008 0.000 1.086 259 W CA -0.891 56.473 57.345 0.031 0.000 1.222 259 W CB 1.126 30.667 29.460 0.134 0.000 1.304 259 W HN 0.015 nan 8.180 nan 0.000 0.547 260 M N 1.948 121.715 119.600 0.278 0.000 2.550 260 M HA 0.462 4.952 4.480 0.018 0.000 0.292 260 M C -0.222 176.200 176.300 0.202 0.000 1.221 260 M CA -1.144 54.271 55.300 0.192 0.000 0.873 260 M CB 2.590 35.242 32.600 0.086 0.000 1.727 260 M HN 0.308 nan 8.290 nan 0.000 0.459 261 R N 0.755 121.289 120.500 0.057 0.000 2.490 261 R HA 0.567 4.918 4.340 0.018 0.000 0.280 261 R C -1.165 175.009 176.300 -0.210 0.000 1.077 261 R CA -0.326 55.665 56.100 -0.181 0.000 1.065 261 R CB 0.876 31.071 30.300 -0.175 0.000 1.003 261 R HN 0.395 nan 8.270 nan 0.000 0.470 262 V N 2.825 122.455 119.914 -0.472 0.000 2.531 262 V HA 0.127 4.258 4.120 0.018 0.000 0.301 262 V C -0.401 175.383 176.094 -0.518 0.000 1.034 262 V CA -0.921 61.033 62.300 -0.577 0.000 0.865 262 V CB 1.693 32.874 31.823 -1.070 0.000 0.995 262 V HN 0.615 nan 8.190 nan 0.000 0.424 263 Q N 2.901 122.560 119.800 -0.235 0.000 2.304 263 Q HA 0.443 4.794 4.340 0.018 0.000 0.260 263 Q C -0.835 175.175 176.000 0.017 0.000 0.965 263 Q CA 0.513 56.267 55.803 -0.081 0.000 0.898 263 Q CB 1.147 29.863 28.738 -0.036 0.000 1.196 263 Q HN 0.883 nan 8.270 nan 0.000 0.402 264 D N 0.439 120.920 120.400 0.136 0.000 2.552 264 D HA 0.262 4.913 4.640 0.018 0.000 0.239 264 D C 0.163 176.552 176.300 0.149 0.000 1.139 264 D CA -0.445 53.671 54.000 0.194 0.000 0.914 264 D CB 1.770 42.786 40.800 0.361 0.000 1.461 264 D HN 0.455 nan 8.370 nan 0.000 0.462 265 T N -0.589 114.033 114.554 0.113 0.000 2.881 265 T HA -0.126 4.235 4.350 0.018 0.000 0.270 265 T C 1.570 176.320 174.700 0.083 0.000 1.068 265 T CA 2.115 64.262 62.100 0.078 0.000 1.131 265 T CB -0.323 68.577 68.868 0.052 0.000 0.871 265 T HN 0.397 nan 8.240 nan 0.000 0.479 266 S N -0.730 115.044 115.700 0.125 0.000 2.593 266 S HA 0.508 4.989 4.470 0.018 0.000 0.217 266 S C 0.956 175.604 174.600 0.079 0.000 0.966 266 S CA 0.275 58.521 58.200 0.076 0.000 0.914 266 S CB 0.045 63.283 63.200 0.063 0.000 0.776 266 S HN 0.858 nan 8.310 nan 0.000 0.523 267 G N -0.230 108.698 108.800 0.214 0.000 2.351 267 G HA2 0.226 4.197 3.960 0.018 0.000 0.353 267 G HA3 0.226 4.197 3.960 0.018 0.000 0.353 267 G C -1.013 174.140 174.900 0.421 0.000 1.358 267 G CA -0.688 44.569 45.100 0.262 0.000 0.995 267 G HN 0.181 nan 8.290 nan 0.000 0.611 268 T N 1.250 115.985 114.554 0.302 0.000 2.817 268 T HA 0.610 4.970 4.350 0.018 0.000 0.293 268 T C -0.155 174.642 174.700 0.161 0.000 0.964 268 T CA 0.463 62.623 62.100 0.100 0.000 1.085 268 T CB 0.459 69.290 68.868 -0.062 0.000 0.921 268 T HN 0.863 nan 8.240 nan 0.000 0.502 269 Y N 0.656 120.795 120.300 -0.267 0.000 2.650 269 Y HA 0.780 5.335 4.550 0.007 0.000 0.331 269 Y C -1.364 174.212 175.900 -0.539 0.000 1.082 269 Y CA -2.066 55.748 58.100 -0.477 0.000 1.171 269 Y CB 0.872 38.789 38.460 -0.904 0.000 1.326 269 Y HN 0.499 nan 8.280 nan 0.000 0.513 270 Y N 0.508 120.932 120.300 0.206 0.000 2.364 270 Y HA 0.373 4.939 4.550 0.028 0.000 0.340 270 Y C -1.224 175.027 175.900 0.585 0.000 0.975 270 Y CA -0.828 57.465 58.100 0.322 0.000 1.089 270 Y CB 1.538 40.127 38.460 0.214 0.000 1.192 270 Y HN 0.757 nan 8.280 nan 0.000 0.454 271 W N 5.387 126.949 121.300 0.437 0.000 2.538 271 W HA 0.323 4.996 4.660 0.022 0.000 0.322 271 W C -1.285 175.267 176.519 0.055 0.000 1.028 271 W CA -1.340 56.145 57.345 0.233 0.000 1.228 271 W CB 0.673 30.166 29.460 0.055 0.000 1.356 271 W HN 0.548 nan 8.180 nan 0.000 0.452 272 H N 7.384 126.158 119.070 -0.494 0.000 2.741 272 H HA 0.179 4.745 4.556 0.017 0.000 0.282 272 H C 1.097 175.903 175.328 -0.871 0.000 1.122 272 H CA 0.098 55.437 56.048 -1.181 0.000 1.293 272 H CB 0.753 29.518 29.762 -1.662 0.000 1.415 272 H HN 0.621 nan 8.280 nan 0.000 0.472 273 I N 6.355 126.119 120.570 -1.344 0.000 2.208 273 I HA -0.191 3.989 4.170 0.018 0.000 0.245 273 I C -0.663 175.039 176.117 -0.691 0.000 1.097 273 I CA 0.794 61.365 61.300 -1.216 0.000 1.363 273 I CB -1.047 36.261 38.000 -1.153 0.000 1.051 273 I HN 0.522 nan 8.210 nan 0.000 0.413 274 P HA -0.116 nan 4.420 nan 0.000 0.218 274 P C 1.386 178.547 177.300 -0.232 0.000 1.149 274 P CA 1.619 64.450 63.100 -0.448 0.000 0.817 274 P CB -0.093 31.327 31.700 -0.465 0.000 0.785 275 T N -6.747 107.713 114.554 -0.157 0.000 3.023 275 T HA 0.374 4.735 4.350 0.018 0.000 0.253 275 T C 1.557 176.289 174.700 0.054 0.000 1.038 275 T CA 0.461 62.578 62.100 0.029 0.000 0.962 275 T CB -0.342 68.615 68.868 0.147 0.000 1.018 275 T HN 0.173 nan 8.240 nan 0.000 0.521 276 G N 1.500 110.345 108.800 0.075 0.000 2.184 276 G HA2 -0.266 3.704 3.960 0.018 0.000 0.264 276 G HA3 -0.266 3.704 3.960 0.018 0.000 0.264 276 G C 0.201 175.241 174.900 0.234 0.000 0.975 276 G CA 0.279 45.519 45.100 0.234 0.000 0.642 276 G HN 0.718 nan 8.290 nan 0.000 0.536 277 T N 1.819 116.474 114.554 0.169 0.000 2.916 277 T HA 0.491 4.852 4.350 0.018 0.000 0.303 277 T C 0.699 175.571 174.700 0.288 0.000 1.025 277 T CA 1.035 63.234 62.100 0.166 0.000 1.142 277 T CB 1.180 70.106 68.868 0.098 0.000 0.947 277 T HN 1.077 nan 8.240 nan 0.000 0.544 278 T N 1.390 116.084 114.554 0.233 0.000 2.893 278 T HA 0.716 5.077 4.350 0.018 0.000 0.293 278 T C -1.069 173.721 174.700 0.151 0.000 1.027 278 T CA -1.102 61.148 62.100 0.250 0.000 0.988 278 T CB 1.998 70.912 68.868 0.078 0.000 1.043 278 T HN 0.761 nan 8.240 nan 0.000 0.461 279 Q N 1.301 121.210 119.800 0.181 0.000 2.575 279 Q HA 0.357 4.708 4.340 0.018 0.000 0.290 279 Q C -0.916 175.135 176.000 0.085 0.000 0.963 279 Q CA -1.209 54.650 55.803 0.093 0.000 0.783 279 Q CB 0.836 29.700 28.738 0.210 0.000 1.467 279 Q HN 0.745 nan 8.270 nan 0.000 0.402 280 W N 0.405 121.865 121.300 0.266 0.000 2.737 280 W HA 0.153 4.815 4.660 0.002 0.000 0.262 280 W C -0.072 176.628 176.519 0.300 0.000 1.282 280 W CA 0.039 57.561 57.345 0.296 0.000 1.386 280 W CB 0.779 30.334 29.460 0.159 0.000 1.099 280 W HN 0.583 nan 8.180 nan 0.000 0.621 281 E N 0.821 121.204 120.200 0.304 0.000 2.283 281 E HA 0.170 4.531 4.350 0.018 0.000 0.278 281 E C -2.278 174.108 176.600 -0.356 0.000 1.027 281 E CA -2.254 54.176 56.400 0.051 0.000 0.843 281 E CB 0.082 29.786 29.700 0.006 0.000 1.062 281 E HN -0.309 nan 8.360 nan 0.000 0.401 282 P HA 0.021 nan 4.420 nan 0.000 0.265 282 P C -2.357 174.468 177.300 -0.792 0.000 1.193 282 P CA -0.826 61.583 63.100 -1.152 0.000 0.765 282 P CB -0.150 31.181 31.700 -0.616 0.000 0.823 283 P HA 0.136 nan 4.420 nan 0.000 0.275 283 P C 0.561 177.537 177.300 -0.540 0.000 1.228 283 P CA 0.279 62.838 63.100 -0.901 0.000 0.786 283 P CB 0.516 31.122 31.700 -1.823 0.000 0.927 284 G N 0.914 109.504 108.800 -0.351 0.000 2.130 284 G HA2 -0.197 3.774 3.960 0.018 0.000 0.216 284 G HA3 -0.197 3.774 3.960 0.018 0.000 0.216 284 G C 0.668 175.462 174.900 -0.177 0.000 0.999 284 G CA 0.164 45.096 45.100 -0.279 0.000 0.686 284 G HN 0.604 nan 8.290 nan 0.000 0.515 285 R N -0.295 120.133 120.500 -0.120 0.000 1.850 285 R HA 0.875 5.226 4.340 0.018 0.000 0.152 285 R C 1.920 178.238 176.300 0.029 0.000 2.001 285 R CA 1.963 58.096 56.100 0.056 0.000 1.578 285 R CB -0.636 29.826 30.300 0.270 0.000 1.261 285 R HN 0.794 nan 8.270 nan 0.000 0.478 286 A N -0.735 122.102 122.820 0.028 0.000 2.970 286 A HA 0.474 4.805 4.320 0.018 0.000 0.197 286 A C -0.762 176.865 177.584 0.072 0.000 1.411 286 A CA 0.392 52.455 52.037 0.042 0.000 1.518 286 A CB -0.403 18.590 19.000 -0.012 0.000 1.658 286 A HN 0.374 nan 8.150 nan 0.000 0.539 287 S N 1.229 116.956 115.700 0.046 0.000 2.462 287 S HA 0.646 5.127 4.470 0.018 0.000 0.294 287 S C -2.545 172.065 174.600 0.016 0.000 1.144 287 S CA -1.194 57.016 58.200 0.017 0.000 1.088 287 S CB 0.822 64.027 63.200 0.010 0.000 1.009 287 S HN 0.319 nan 8.310 nan 0.000 0.484 288 P HA 0.000 nan 4.420 nan 0.000 0.216 288 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 288 P CB 0.000 31.676 31.700 -0.040 0.000 0.726