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 1t3l_1_B DATA FIRST_RESID 358 DATA SEQUENCE QLEEDLRGYM SWITQGE 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 358 Q HA 0.000 nan 4.340 nan 0.000 0.214 358 Q C 0.000 176.017 176.000 0.028 0.000 1.003 358 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 358 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 359 L N 0.790 122.030 121.223 0.029 0.000 2.072 359 L HA 0.076 4.416 4.340 0.000 0.000 0.205 359 L C 2.462 179.355 176.870 0.040 0.000 1.079 359 L CA 1.798 56.660 54.840 0.038 0.000 0.752 359 L CB -0.508 41.569 42.059 0.029 0.000 0.906 359 L HN 0.464 nan 8.230 nan 0.000 0.436 360 E N 0.679 120.895 120.200 0.028 0.000 2.153 360 E HA -0.244 4.106 4.350 0.000 0.000 0.194 360 E C 1.889 178.503 176.600 0.023 0.000 0.988 360 E CA 1.488 57.903 56.400 0.025 0.000 0.811 360 E CB -0.528 29.182 29.700 0.017 0.000 0.746 360 E HN 0.626 nan 8.360 nan 0.000 0.466 361 E N 0.201 120.411 120.200 0.017 0.000 2.028 361 E HA -0.133 4.218 4.350 0.000 0.000 0.191 361 E C 2.088 178.683 176.600 -0.009 0.000 0.988 361 E CA 0.983 57.384 56.400 0.002 0.000 0.799 361 E CB -0.109 29.589 29.700 -0.003 0.000 0.755 361 E HN 0.468 nan 8.360 nan 0.000 0.447 362 D N 1.053 121.462 120.400 0.014 0.000 2.127 362 D HA -0.204 4.436 4.640 0.000 0.000 0.190 362 D C 2.045 178.405 176.300 0.101 0.000 1.000 362 D CA 0.952 54.975 54.000 0.039 0.000 0.839 362 D CB -0.448 40.451 40.800 0.164 0.000 0.955 362 D HN 0.078 nan 8.370 nan 0.000 0.446 363 L N 0.262 121.559 121.223 0.124 0.000 2.012 363 L HA -0.256 4.084 4.340 0.000 0.000 0.210 363 L C 2.800 179.731 176.870 0.101 0.000 1.073 363 L CA 1.518 56.437 54.840 0.131 0.000 0.748 363 L CB -0.220 41.886 42.059 0.077 0.000 0.891 363 L HN 0.016 nan 8.230 nan 0.000 0.431 364 R N 0.050 120.583 120.500 0.055 0.000 2.073 364 R HA -0.104 4.236 4.340 0.000 0.000 0.234 364 R C 2.023 178.348 176.300 0.043 0.000 1.134 364 R CA 1.415 57.541 56.100 0.042 0.000 0.952 364 R CB -1.759 28.554 30.300 0.023 0.000 0.850 364 R HN 0.604 nan 8.270 nan 0.000 0.433 365 G N -1.053 107.745 108.800 -0.004 0.000 2.421 365 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 365 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 365 G C 1.508 176.446 174.900 0.064 0.000 1.171 365 G CA 1.054 46.137 45.100 -0.030 0.000 0.775 365 G HN 0.640 nan 8.290 nan 0.000 0.543 366 Y N -0.194 120.189 120.300 0.138 0.000 2.293 366 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 366 Y C 3.123 179.066 175.900 0.071 0.000 1.137 366 Y CA 0.561 58.712 58.100 0.084 0.000 1.202 366 Y CB 0.005 38.431 38.460 -0.056 0.000 0.990 366 Y HN 0.053 nan 8.280 nan 0.000 0.537 367 M N -0.286 119.435 119.600 0.203 0.000 2.086 367 M HA -0.208 4.272 4.480 0.000 0.000 0.261 367 M C 2.470 178.856 176.300 0.143 0.000 1.067 367 M CA 2.042 57.421 55.300 0.132 0.000 1.116 367 M CB -1.329 31.324 32.600 0.088 0.000 1.348 367 M HN 0.311 nan 8.290 nan 0.000 0.407 368 S N -0.660 115.128 115.700 0.147 0.000 2.406 368 S HA -0.150 4.320 4.470 0.000 0.000 0.228 368 S C 1.833 176.558 174.600 0.207 0.000 1.020 368 S CA 0.497 58.776 58.200 0.131 0.000 0.965 368 S CB -0.881 62.368 63.200 0.083 0.000 0.798 368 S HN 0.603 nan 8.310 nan 0.000 0.488 369 W N 2.800 124.125 121.300 0.042 0.000 2.335 369 W HA -0.057 4.603 4.660 -0.000 0.000 0.311 369 W C 1.818 178.373 176.519 0.059 0.000 1.213 369 W CA 0.859 58.239 57.345 0.058 0.000 1.274 369 W CB -0.928 28.597 29.460 0.109 0.000 1.148 369 W HN 0.311 nan 8.180 nan 0.000 0.498 370 I N 0.389 121.152 120.570 0.321 0.000 2.208 370 I HA -0.362 3.808 4.170 0.000 0.000 0.245 370 I C 2.235 178.441 176.117 0.149 0.000 1.097 370 I CA 2.005 63.406 61.300 0.168 0.000 1.363 370 I CB -0.957 37.085 38.000 0.070 0.000 1.051 370 I HN -0.131 nan 8.210 nan 0.000 0.413 371 T N -0.018 114.615 114.554 0.132 0.000 2.833 371 T HA -0.179 4.171 4.350 0.000 0.000 0.269 371 T C 1.790 176.544 174.700 0.091 0.000 1.054 371 T CA 0.956 63.111 62.100 0.091 0.000 1.135 371 T CB -0.165 68.747 68.868 0.073 0.000 0.869 371 T HN 0.279 nan 8.240 nan 0.000 0.466 372 Q N 0.622 120.493 119.800 0.118 0.000 2.297 372 Q HA 0.093 4.434 4.340 0.000 0.000 0.204 372 Q C 2.266 178.326 176.000 0.099 0.000 0.962 372 Q CA 0.817 56.672 55.803 0.087 0.000 0.879 372 Q CB -0.695 28.076 28.738 0.056 0.000 0.947 372 Q HN 0.595 nan 8.270 nan 0.000 0.462 373 G N 0.192 109.077 108.800 0.142 0.000 3.314 373 G HA2 0.050 4.010 3.960 0.000 0.000 0.238 373 G HA3 0.050 4.010 3.960 0.000 0.000 0.238 373 G C 0.270 175.215 174.900 0.075 0.000 1.184 373 G CA -0.233 44.938 45.100 0.120 0.000 0.806 373 G HN 0.192 nan 8.290 nan 0.000 0.536 374 E N 0.000 120.237 120.200 0.061 0.000 0.000 374 E HA 0.000 4.350 4.350 0.000 0.000 0.000 374 E CA 0.000 56.425 56.400 0.042 0.000 0.000 374 E CB 0.000 29.722 29.700 0.037 0.000 0.000 374 E HN 0.000 nan 8.360 nan 0.000 0.000