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 1u76_1_D DATA FIRST_RESID 453 DATA SEQUENCE ANRQVSITGF FQR 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 453 A HA 0.000 nan 4.320 nan 0.000 0.244 453 A C 0.000 177.589 177.584 0.008 0.000 1.274 453 A CA 0.000 52.044 52.037 0.011 0.000 0.836 453 A CB 0.000 19.005 19.000 0.008 0.000 0.831 454 N N -0.915 117.792 118.700 0.011 0.000 2.182 454 N HA 0.116 4.856 4.740 -0.000 0.000 0.262 454 N C -0.104 175.411 175.510 0.009 0.000 1.063 454 N CA -0.231 52.824 53.050 0.008 0.000 0.787 454 N CB 0.491 38.982 38.487 0.007 0.000 1.699 454 N HN 0.308 nan 8.380 nan 0.000 0.616 455 R N 1.777 122.285 120.500 0.013 0.000 2.387 455 R HA 0.216 4.556 4.340 -0.000 0.000 0.314 455 R C -0.993 175.320 176.300 0.021 0.000 0.958 455 R CA -0.576 55.532 56.100 0.013 0.000 0.846 455 R CB 2.007 32.313 30.300 0.011 0.000 1.147 455 R HN 0.214 nan 8.270 nan 0.000 0.447 456 Q N 2.081 121.891 119.800 0.017 0.000 2.311 456 Q HA 0.143 4.483 4.340 -0.000 0.000 0.272 456 Q C -0.906 175.116 176.000 0.038 0.000 1.012 456 Q CA 0.177 55.994 55.803 0.023 0.000 0.891 456 Q CB 1.019 29.764 28.738 0.012 0.000 1.201 456 Q HN 0.371 nan 8.270 nan 0.000 0.391 457 V N 3.613 123.570 119.914 0.072 0.000 2.630 457 V HA 0.522 4.642 4.120 -0.000 0.000 0.305 457 V C -0.326 175.834 176.094 0.111 0.000 1.046 457 V CA -0.464 61.901 62.300 0.108 0.000 0.934 457 V CB 1.899 33.860 31.823 0.230 0.000 1.003 457 V HN 0.994 nan 8.190 nan 0.000 0.451 458 S N 2.771 118.518 115.700 0.079 0.000 2.585 458 S HA 0.376 4.846 4.470 -0.000 0.000 0.277 458 S C 0.865 175.530 174.600 0.107 0.000 1.241 458 S CA -0.674 57.562 58.200 0.059 0.000 1.041 458 S CB 1.076 64.291 63.200 0.025 0.000 0.987 458 S HN 0.543 nan 8.310 nan 0.000 0.512 459 I N 1.033 121.632 120.570 0.047 0.000 2.530 459 I HA -0.140 4.030 4.170 -0.000 0.000 0.257 459 I C 2.393 178.534 176.117 0.040 0.000 1.179 459 I CA 1.441 62.733 61.300 -0.014 0.000 1.440 459 I CB -2.428 35.472 38.000 -0.168 0.000 1.087 459 I HN 0.876 nan 8.210 nan 0.000 0.440 460 T N -1.013 113.573 114.554 0.054 0.000 2.788 460 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 460 T C 2.049 176.769 174.700 0.033 0.000 1.044 460 T CA 1.190 63.328 62.100 0.063 0.000 1.139 460 T CB -1.404 67.485 68.868 0.036 0.000 0.867 460 T HN 0.471 nan 8.240 nan 0.000 0.454 461 G N -0.510 108.263 108.800 -0.045 0.000 2.509 461 G HA2 0.121 4.081 3.960 -0.000 0.000 0.218 461 G HA3 0.121 4.081 3.960 -0.000 0.000 0.218 461 G C 0.958 175.640 174.900 -0.363 0.000 1.124 461 G CA 0.145 45.115 45.100 -0.218 0.000 0.776 461 G HN 0.572 nan 8.290 nan 0.000 0.547 462 F N -1.166 118.771 119.950 -0.021 0.000 2.602 462 F HA 0.457 4.984 4.527 0.000 0.000 0.284 462 F C 0.089 176.107 175.800 0.364 0.000 1.111 462 F CA -0.454 57.566 58.000 0.034 0.000 1.405 462 F CB 0.581 39.456 39.000 -0.208 0.000 1.121 462 F HN -0.148 nan 8.300 nan 0.000 0.603 463 F N 1.821 121.877 119.950 0.177 0.000 2.467 463 F HA 0.453 4.980 4.527 -0.000 0.000 0.336 463 F C 0.044 175.876 175.800 0.053 0.000 1.123 463 F CA -1.830 56.230 58.000 0.100 0.000 0.964 463 F CB 0.885 39.939 39.000 0.090 0.000 1.136 463 F HN -0.195 nan 8.300 nan 0.000 0.447 464 Q N 2.567 122.488 119.800 0.202 0.000 2.205 464 Q HA 0.513 4.853 4.340 -0.000 0.000 0.249 464 Q C 0.083 176.128 176.000 0.075 0.000 0.948 464 Q CA -0.798 55.067 55.803 0.103 0.000 0.895 464 Q CB 2.248 31.021 28.738 0.059 0.000 1.249 464 Q HN 0.742 nan 8.270 nan 0.000 0.458 465 R N 0.000 120.532 120.500 0.053 0.000 0.000 465 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 465 R CA 0.000 56.123 56.100 0.038 0.000 0.000 465 R CB 0.000 30.322 30.300 0.037 0.000 0.000 465 R HN 0.000 nan 8.270 nan 0.000 0.000