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 2wqj_1_E DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMEL 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.227 176.300 -0.122 0.000 2.045 353 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 353 D CB 0.000 40.718 40.800 -0.137 0.000 0.688 354 T N 1.652 116.058 114.554 -0.247 0.000 2.771 354 T HA 0.547 4.897 4.350 0.000 0.000 0.281 354 T C -0.782 173.609 174.700 -0.514 0.000 0.982 354 T CA -0.307 61.629 62.100 -0.273 0.000 0.978 354 T CB 0.227 68.966 68.868 -0.215 0.000 0.930 354 T HN 0.122 nan 8.240 nan 0.000 0.447 355 Y N 1.212 121.296 120.300 -0.360 0.000 2.567 355 Y HA 0.593 5.143 4.550 -0.000 0.000 0.333 355 Y C -0.586 174.935 175.900 -0.632 0.000 1.106 355 Y CA -1.257 56.657 58.100 -0.311 0.000 1.157 355 Y CB 1.292 39.683 38.460 -0.115 0.000 1.277 355 Y HN 0.546 nan 8.280 nan 0.000 0.490 356 Y N 1.574 121.990 120.300 0.193 0.000 2.338 356 Y HA 0.459 5.009 4.550 0.000 0.000 0.333 356 Y C -0.949 175.022 175.900 0.119 0.000 0.968 356 Y CA -0.879 57.296 58.100 0.126 0.000 1.123 356 Y CB 1.477 39.986 38.460 0.080 0.000 1.165 356 Y HN 0.353 nan 8.280 nan 0.000 0.452 357 L N 4.211 125.555 121.223 0.201 0.000 2.264 357 L HA 0.411 4.751 4.340 0.000 0.000 0.289 357 L C -0.166 176.801 176.870 0.163 0.000 1.044 357 L CA -0.294 54.634 54.840 0.146 0.000 0.807 357 L CB 1.177 43.292 42.059 0.093 0.000 1.192 357 L HN 0.661 nan 8.230 nan 0.000 0.425 358 Q N 3.548 123.426 119.800 0.129 0.000 2.304 358 Q HA 0.485 4.825 4.340 0.000 0.000 0.260 358 Q C -1.535 174.529 176.000 0.106 0.000 0.965 358 Q CA -0.377 55.491 55.803 0.108 0.000 0.898 358 Q CB 1.114 29.896 28.738 0.075 0.000 1.196 358 Q HN 0.607 nan 8.270 nan 0.000 0.402 359 V N 2.650 122.636 119.914 0.120 0.000 2.577 359 V HA 0.605 4.725 4.120 0.000 0.000 0.303 359 V C -0.061 176.085 176.094 0.087 0.000 1.042 359 V CA -0.741 61.636 62.300 0.129 0.000 0.872 359 V CB 1.452 33.418 31.823 0.238 0.000 0.998 359 V HN 0.861 nan 8.190 nan 0.000 0.423 360 R N 2.136 122.675 120.500 0.065 0.000 2.265 360 R HA 0.827 5.167 4.340 0.000 0.000 0.319 360 R C 0.547 176.879 176.300 0.053 0.000 1.006 360 R CA 0.039 56.164 56.100 0.043 0.000 0.880 360 R CB 0.927 31.245 30.300 0.030 0.000 1.077 360 R HN 2.443 nan 8.270 nan 0.000 0.454 361 G N 1.145 109.971 108.800 0.043 0.000 3.067 361 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 361 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 361 G C 0.516 175.468 174.900 0.086 0.000 1.119 361 G CA 0.151 45.281 45.100 0.051 0.000 0.790 361 G HN 0.976 nan 8.290 nan 0.000 0.605 362 R N 1.063 121.606 120.500 0.071 0.000 2.073 362 R HA -0.085 4.255 4.340 0.000 0.000 0.234 362 R C 2.188 178.578 176.300 0.150 0.000 1.134 362 R CA 2.294 58.458 56.100 0.107 0.000 0.952 362 R CB -0.182 30.155 30.300 0.063 0.000 0.850 362 R HN 0.614 nan 8.270 nan 0.000 0.433 363 E N 0.512 120.768 120.200 0.093 0.000 2.077 363 E HA -0.134 4.216 4.350 0.000 0.000 0.193 363 E C 1.779 178.423 176.600 0.073 0.000 0.989 363 E CA 1.406 57.850 56.400 0.073 0.000 0.800 363 E CB -0.120 29.607 29.700 0.045 0.000 0.746 363 E HN 0.373 nan 8.360 nan 0.000 0.452 364 N N -0.134 118.616 118.700 0.083 0.000 2.166 364 N HA -0.155 4.585 4.740 0.000 0.000 0.186 364 N C 1.573 177.141 175.510 0.097 0.000 1.019 364 N CA 0.732 53.826 53.050 0.073 0.000 0.856 364 N CB -0.407 38.122 38.487 0.071 0.000 0.993 364 N HN 0.156 nan 8.380 nan 0.000 0.426 365 F N 2.244 122.201 119.950 0.011 0.000 2.095 365 F HA -0.133 4.394 4.527 0.000 0.000 0.298 365 F C 2.060 177.867 175.800 0.012 0.000 1.104 365 F CA 1.476 59.484 58.000 0.014 0.000 1.232 365 F CB -0.158 38.852 39.000 0.017 0.000 0.987 365 F HN 0.054 nan 8.300 nan 0.000 0.475 366 E N 0.338 120.526 120.200 -0.020 0.000 2.106 366 E HA -0.186 4.164 4.350 0.000 0.000 0.192 366 E C 2.355 178.873 176.600 -0.137 0.000 0.984 366 E CA 1.610 57.941 56.400 -0.116 0.000 0.806 366 E CB -0.255 29.458 29.700 0.021 0.000 0.750 366 E HN 0.493 nan 8.360 nan 0.000 0.458 367 I N 0.924 121.449 120.570 -0.076 0.000 2.252 367 I HA -0.267 3.903 4.170 0.000 0.000 0.245 367 I C 2.308 178.367 176.117 -0.096 0.000 1.102 367 I CA 0.975 62.237 61.300 -0.064 0.000 1.385 367 I CB -0.134 37.849 38.000 -0.028 0.000 1.064 367 I HN 0.085 nan 8.210 nan 0.000 0.414 368 L N -0.296 120.856 121.223 -0.119 0.000 2.141 368 L HA -0.222 4.118 4.340 0.000 0.000 0.209 368 L C 2.608 179.367 176.870 -0.185 0.000 1.094 368 L CA 1.212 55.977 54.840 -0.125 0.000 0.763 368 L CB -0.350 41.654 42.059 -0.091 0.000 0.908 368 L HN 0.335 nan 8.230 nan 0.000 0.437 369 M N -0.175 119.240 119.600 -0.309 0.000 2.117 369 M HA -0.244 4.236 4.480 0.000 0.000 0.262 369 M C 2.220 178.423 176.300 -0.163 0.000 1.065 369 M CA 1.822 56.946 55.300 -0.293 0.000 1.114 369 M CB 0.010 32.355 32.600 -0.425 0.000 1.361 369 M HN 0.032 nan 8.290 nan 0.000 0.408 370 K N 0.198 120.517 120.400 -0.135 0.000 2.097 370 K HA -0.100 4.220 4.320 0.000 0.000 0.206 370 K C 1.876 178.435 176.600 -0.068 0.000 1.049 370 K CA 1.270 57.507 56.287 -0.084 0.000 0.933 370 K CB -0.257 32.203 32.500 -0.066 0.000 0.717 370 K HN 0.407 nan 8.250 nan 0.000 0.442 371 L N 1.033 122.212 121.223 -0.072 0.000 2.093 371 L HA -0.162 4.178 4.340 0.000 0.000 0.208 371 L C 2.612 179.449 176.870 -0.055 0.000 1.085 371 L CA 1.170 55.977 54.840 -0.056 0.000 0.755 371 L CB -0.349 41.679 42.059 -0.052 0.000 0.904 371 L HN 0.187 nan 8.230 nan 0.000 0.435 372 K N 0.679 121.038 120.400 -0.069 0.000 2.057 372 K HA -0.209 4.111 4.320 0.000 0.000 0.207 372 K C 1.874 178.444 176.600 -0.050 0.000 1.049 372 K CA 1.556 57.807 56.287 -0.061 0.000 0.931 372 K CB 0.061 32.517 32.500 -0.073 0.000 0.714 372 K HN 0.311 nan 8.250 nan 0.000 0.440 373 E N 0.019 120.186 120.200 -0.055 0.000 2.110 373 E HA -0.126 4.224 4.350 0.000 0.000 0.193 373 E C 2.048 178.628 176.600 -0.034 0.000 0.988 373 E CA 1.398 57.773 56.400 -0.042 0.000 0.804 373 E CB 0.073 29.747 29.700 -0.044 0.000 0.745 373 E HN 0.233 nan 8.360 nan 0.000 0.458 374 S N 0.935 116.614 115.700 -0.035 0.000 2.368 374 S HA -0.123 4.347 4.470 0.000 0.000 0.225 374 S C 2.008 176.592 174.600 -0.026 0.000 1.030 374 S CA 0.787 58.970 58.200 -0.029 0.000 0.999 374 S CB -0.198 62.984 63.200 -0.029 0.000 0.844 374 S HN 0.180 nan 8.310 nan 0.000 0.459 375 L N 1.169 122.374 121.223 -0.030 0.000 2.042 375 L HA -0.175 4.165 4.340 0.000 0.000 0.210 375 L C 2.567 179.423 176.870 -0.023 0.000 1.076 375 L CA 1.423 56.247 54.840 -0.027 0.000 0.749 375 L CB -0.576 41.464 42.059 -0.031 0.000 0.893 375 L HN 0.337 nan 8.230 nan 0.000 0.432 376 E N -0.027 120.159 120.200 -0.024 0.000 2.110 376 E HA -0.202 4.148 4.350 0.000 0.000 0.193 376 E C 2.336 178.926 176.600 -0.016 0.000 0.988 376 E CA 0.950 57.339 56.400 -0.020 0.000 0.804 376 E CB -0.077 29.611 29.700 -0.020 0.000 0.745 376 E HN 0.425 nan 8.360 nan 0.000 0.458 377 L N 0.143 121.356 121.223 -0.017 0.000 2.056 377 L HA -0.187 4.153 4.340 0.000 0.000 0.207 377 L C 2.514 179.376 176.870 -0.013 0.000 1.078 377 L CA 1.029 55.860 54.840 -0.014 0.000 0.749 377 L CB -0.310 41.740 42.059 -0.015 0.000 0.901 377 L HN 0.225 nan 8.230 nan 0.000 0.433 378 M N -0.707 118.885 119.600 -0.015 0.000 2.149 378 M HA -0.243 4.237 4.480 0.000 0.000 0.261 378 M C 1.803 178.096 176.300 -0.012 0.000 1.064 378 M CA 1.738 57.030 55.300 -0.014 0.000 1.102 378 M CB -0.401 32.190 32.600 -0.015 0.000 1.369 378 M HN 0.207 nan 8.290 nan 0.000 0.408 379 E N 0.086 120.279 120.200 -0.013 0.000 2.481 379 E HA 0.133 4.483 4.350 0.000 0.000 0.195 379 E C 0.549 177.143 176.600 -0.009 0.000 1.047 379 E CA -0.209 56.184 56.400 -0.011 0.000 0.867 379 E CB 0.142 29.834 29.700 -0.012 0.000 0.858 379 E HN 0.420 nan 8.360 nan 0.000 0.513 380 L N 0.000 121.218 121.223 -0.009 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 380 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502