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_N DATA FIRST_RESID 352 DATA SEQUENCE EDTYYLQVRG RENFEILMKL KESLELMEL 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 352 E HA 0.000 nan 4.350 nan 0.000 0.291 352 E C 0.000 176.638 176.600 0.064 0.000 1.382 352 E CA 0.000 56.432 56.400 0.054 0.000 0.976 352 E CB 0.000 29.715 29.700 0.025 0.000 0.812 353 D N 0.612 121.075 120.400 0.104 0.000 2.358 353 D HA 0.189 4.829 4.640 0.000 0.000 0.244 353 D C 0.284 176.618 176.300 0.056 0.000 1.163 353 D CA 0.191 54.219 54.000 0.046 0.000 0.945 353 D CB 0.956 41.745 40.800 -0.019 0.000 1.152 353 D HN -0.183 nan 8.370 nan 0.000 0.451 354 T N 1.330 115.844 114.554 -0.066 0.000 2.794 354 T HA 0.219 4.569 4.350 0.000 0.000 0.296 354 T C -0.308 174.173 174.700 -0.365 0.000 0.949 354 T CA -0.045 61.951 62.100 -0.173 0.000 1.101 354 T CB 0.019 68.748 68.868 -0.232 0.000 0.905 354 T HN 0.116 nan 8.240 nan 0.000 0.516 355 Y N 1.350 121.409 120.300 -0.401 0.000 2.528 355 Y HA 0.518 5.068 4.550 0.000 0.000 0.335 355 Y C -0.468 175.088 175.900 -0.574 0.000 1.093 355 Y CA -1.185 56.718 58.100 -0.329 0.000 1.134 355 Y CB 1.300 39.682 38.460 -0.130 0.000 1.253 355 Y HN 0.558 nan 8.280 nan 0.000 0.478 356 Y N 2.228 122.618 120.300 0.151 0.000 2.328 356 Y HA 0.472 5.022 4.550 0.000 0.000 0.336 356 Y C -0.611 175.357 175.900 0.113 0.000 0.960 356 Y CA -0.775 57.388 58.100 0.106 0.000 1.134 356 Y CB 1.441 39.936 38.460 0.059 0.000 1.166 356 Y HN 0.357 nan 8.280 nan 0.000 0.464 357 L N 4.592 125.940 121.223 0.208 0.000 2.276 357 L HA 0.409 4.749 4.340 0.000 0.000 0.286 357 L C -0.290 176.675 176.870 0.159 0.000 1.024 357 L CA -0.594 54.335 54.840 0.148 0.000 0.826 357 L CB 1.080 43.191 42.059 0.087 0.000 1.211 357 L HN 0.686 nan 8.230 nan 0.000 0.422 358 Q N 3.650 123.530 119.800 0.133 0.000 2.313 358 Q HA 0.371 4.711 4.340 0.000 0.000 0.266 358 Q C -1.584 174.481 176.000 0.109 0.000 0.989 358 Q CA -0.167 55.705 55.803 0.115 0.000 0.890 358 Q CB 1.142 29.930 28.738 0.083 0.000 1.200 358 Q HN 0.550 nan 8.270 nan 0.000 0.396 359 V N 4.457 124.447 119.914 0.126 0.000 2.808 359 V HA 0.433 4.553 4.120 0.000 0.000 0.308 359 V C -0.767 175.386 176.094 0.099 0.000 1.099 359 V CA -0.879 61.496 62.300 0.124 0.000 0.920 359 V CB 2.108 34.046 31.823 0.192 0.000 1.014 359 V HN 0.787 nan 8.190 nan 0.000 0.425 360 R N 2.210 122.753 120.500 0.072 0.000 2.265 360 R HA 0.685 5.025 4.340 0.000 0.000 0.319 360 R C 0.347 176.681 176.300 0.056 0.000 1.006 360 R CA 0.531 56.661 56.100 0.050 0.000 0.880 360 R CB 1.511 31.831 30.300 0.033 0.000 1.077 360 R HN 1.313 nan 8.270 nan 0.000 0.454 361 G N 1.856 110.682 108.800 0.043 0.000 2.788 361 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 361 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 361 G C 0.155 175.103 174.900 0.080 0.000 1.147 361 G CA -0.190 44.937 45.100 0.045 0.000 0.755 361 G HN 0.728 nan 8.290 nan 0.000 0.634 362 R N 0.866 121.402 120.500 0.060 0.000 2.115 362 R HA -0.052 4.288 4.340 0.000 0.000 0.230 362 R C 2.068 178.460 176.300 0.153 0.000 1.111 362 R CA 1.910 58.070 56.100 0.100 0.000 0.976 362 R CB -0.226 30.102 30.300 0.047 0.000 0.870 362 R HN 0.758 nan 8.270 nan 0.000 0.445 363 E N 0.651 120.908 120.200 0.096 0.000 2.012 363 E HA -0.238 4.113 4.350 0.000 0.000 0.197 363 E C 1.269 177.921 176.600 0.088 0.000 1.007 363 E CA 1.748 58.195 56.400 0.078 0.000 0.816 363 E CB -0.105 29.625 29.700 0.050 0.000 0.762 363 E HN 0.391 nan 8.360 nan 0.000 0.451 364 N N -0.050 118.705 118.700 0.090 0.000 2.309 364 N HA -0.135 4.605 4.740 0.000 0.000 0.182 364 N C 1.508 177.077 175.510 0.099 0.000 1.018 364 N CA 0.768 53.863 53.050 0.076 0.000 0.876 364 N CB -0.502 38.025 38.487 0.067 0.000 0.972 364 N HN 0.234 nan 8.380 nan 0.000 0.434 365 F N 2.079 122.037 119.950 0.013 0.000 2.102 365 F HA -0.112 4.415 4.527 0.000 0.000 0.298 365 F C 2.029 177.836 175.800 0.013 0.000 1.105 365 F CA 1.443 59.453 58.000 0.016 0.000 1.239 365 F CB -0.087 38.923 39.000 0.018 0.000 0.991 365 F HN 0.036 nan 8.300 nan 0.000 0.474 366 E N 0.475 120.717 120.200 0.069 0.000 2.072 366 E HA -0.200 4.150 4.350 0.000 0.000 0.191 366 E C 2.365 178.908 176.600 -0.095 0.000 0.985 366 E CA 1.736 58.116 56.400 -0.034 0.000 0.801 366 E CB -0.300 29.442 29.700 0.070 0.000 0.750 366 E HN 0.488 nan 8.360 nan 0.000 0.452 367 I N 1.065 121.608 120.570 -0.046 0.000 2.226 367 I HA -0.280 3.890 4.170 0.000 0.000 0.245 367 I C 2.359 178.427 176.117 -0.083 0.000 1.100 367 I CA 1.058 62.329 61.300 -0.047 0.000 1.374 367 I CB -0.183 37.806 38.000 -0.018 0.000 1.057 367 I HN 0.101 nan 8.210 nan 0.000 0.413 368 L N -0.327 120.829 121.223 -0.110 0.000 2.141 368 L HA -0.199 4.141 4.340 0.000 0.000 0.209 368 L C 2.610 179.373 176.870 -0.179 0.000 1.094 368 L CA 1.030 55.796 54.840 -0.123 0.000 0.763 368 L CB -0.355 41.643 42.059 -0.102 0.000 0.908 368 L HN 0.345 nan 8.230 nan 0.000 0.437 369 M N 0.007 119.435 119.600 -0.286 0.000 2.117 369 M HA -0.255 4.225 4.480 0.000 0.000 0.262 369 M C 2.180 178.391 176.300 -0.148 0.000 1.065 369 M CA 1.856 56.995 55.300 -0.269 0.000 1.114 369 M CB 0.013 32.391 32.600 -0.370 0.000 1.361 369 M HN 0.060 nan 8.290 nan 0.000 0.408 370 K N 0.148 120.478 120.400 -0.117 0.000 2.097 370 K HA -0.071 4.249 4.320 0.000 0.000 0.205 370 K C 1.854 178.417 176.600 -0.062 0.000 1.050 370 K CA 1.187 57.431 56.287 -0.072 0.000 0.938 370 K CB -0.199 32.269 32.500 -0.053 0.000 0.718 370 K HN 0.398 nan 8.250 nan 0.000 0.442 371 L N 1.088 122.271 121.223 -0.066 0.000 2.056 371 L HA -0.165 4.175 4.340 0.000 0.000 0.207 371 L C 2.604 179.440 176.870 -0.057 0.000 1.078 371 L CA 1.205 56.013 54.840 -0.054 0.000 0.749 371 L CB -0.420 41.610 42.059 -0.050 0.000 0.901 371 L HN 0.174 nan 8.230 nan 0.000 0.433 372 K N 0.794 121.151 120.400 -0.072 0.000 2.063 372 K HA -0.227 4.093 4.320 0.000 0.000 0.208 372 K C 1.905 178.471 176.600 -0.056 0.000 1.048 372 K CA 1.697 57.944 56.287 -0.068 0.000 0.928 372 K CB 0.022 32.472 32.500 -0.083 0.000 0.713 372 K HN 0.296 nan 8.250 nan 0.000 0.442 373 E N -0.048 120.118 120.200 -0.057 0.000 2.153 373 E HA -0.126 4.224 4.350 0.000 0.000 0.194 373 E C 2.003 178.582 176.600 -0.036 0.000 0.988 373 E CA 1.383 57.757 56.400 -0.044 0.000 0.811 373 E CB 0.106 29.780 29.700 -0.043 0.000 0.746 373 E HN 0.246 nan 8.360 nan 0.000 0.466 374 S N 0.676 116.354 115.700 -0.037 0.000 2.368 374 S HA -0.086 4.384 4.470 0.000 0.000 0.224 374 S C 1.967 176.549 174.600 -0.030 0.000 1.029 374 S CA 0.675 58.857 58.200 -0.031 0.000 0.988 374 S CB -0.133 63.049 63.200 -0.030 0.000 0.838 374 S HN 0.183 nan 8.310 nan 0.000 0.462 375 L N 1.276 122.479 121.223 -0.035 0.000 2.042 375 L HA -0.165 4.175 4.340 0.000 0.000 0.210 375 L C 2.536 179.387 176.870 -0.032 0.000 1.076 375 L CA 1.397 56.216 54.840 -0.034 0.000 0.749 375 L CB -0.607 41.428 42.059 -0.041 0.000 0.893 375 L HN 0.338 nan 8.230 nan 0.000 0.432 376 E N 0.064 120.245 120.200 -0.032 0.000 2.110 376 E HA -0.209 4.141 4.350 0.000 0.000 0.193 376 E C 2.340 178.927 176.600 -0.023 0.000 0.988 376 E CA 0.968 57.351 56.400 -0.028 0.000 0.804 376 E CB -0.109 29.574 29.700 -0.028 0.000 0.745 376 E HN 0.437 nan 8.360 nan 0.000 0.458 377 L N 0.136 121.346 121.223 -0.022 0.000 2.083 377 L HA -0.176 4.164 4.340 0.000 0.000 0.209 377 L C 2.461 179.321 176.870 -0.017 0.000 1.083 377 L CA 1.012 55.841 54.840 -0.018 0.000 0.752 377 L CB -0.244 41.804 42.059 -0.018 0.000 0.899 377 L HN 0.226 nan 8.230 nan 0.000 0.433 378 M N -0.995 118.593 119.600 -0.019 0.000 2.254 378 M HA -0.162 4.318 4.480 0.000 0.000 0.265 378 M C 1.606 177.895 176.300 -0.018 0.000 1.066 378 M CA 1.500 56.789 55.300 -0.018 0.000 1.123 378 M CB -0.244 32.344 32.600 -0.020 0.000 1.388 378 M HN 0.176 nan 8.290 nan 0.000 0.425 379 E N 0.335 120.523 120.200 -0.019 0.000 2.489 379 E HA 0.157 4.507 4.350 0.000 0.000 0.193 379 E C 0.448 177.039 176.600 -0.016 0.000 1.057 379 E CA -0.211 56.178 56.400 -0.019 0.000 0.866 379 E CB 0.169 29.855 29.700 -0.023 0.000 0.916 379 E HN 0.426 nan 8.360 nan 0.000 0.500 380 L N 0.000 121.214 121.223 -0.014 0.000 0.000 380 L HA 0.000 4.340 4.340 0.000 0.000 0.000 380 L CA 0.000 54.833 54.840 -0.012 0.000 0.000 380 L CB 0.000 42.053 42.059 -0.011 0.000 0.000 380 L HN 0.000 nan 8.230 nan 0.000 0.000