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 1b2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.929 174.900 0.049 0.000 0.946 1 G CA 0.000 45.147 45.100 0.077 0.000 0.502 2 I N 0.225 120.738 120.570 -0.095 0.000 2.286 2 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 2 I C 2.449 178.497 176.117 -0.116 0.000 1.115 2 I CA 1.435 62.589 61.300 -0.242 0.000 1.392 2 I CB -0.051 37.504 38.000 -0.741 0.000 1.065 2 I HN 0.230 nan 8.210 nan 0.000 0.418 3 V N 0.917 120.776 119.914 -0.093 0.000 2.358 3 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 3 V C 2.323 178.404 176.094 -0.022 0.000 1.047 3 V CA 1.934 64.202 62.300 -0.054 0.000 1.035 3 V CB -0.729 31.066 31.823 -0.046 0.000 0.658 3 V HN 0.403 nan 8.190 nan 0.000 0.452 4 E N -0.146 120.051 120.200 -0.006 0.000 2.106 4 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 4 E C 2.332 178.943 176.600 0.019 0.000 0.984 4 E CA 0.935 57.340 56.400 0.009 0.000 0.806 4 E CB -0.231 29.480 29.700 0.017 0.000 0.750 4 E HN 0.516 nan 8.360 nan 0.000 0.458 5 Q N -1.222 118.598 119.800 0.033 0.000 2.269 5 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 5 Q C 1.669 177.694 176.000 0.042 0.000 0.946 5 Q CA 0.740 56.574 55.803 0.052 0.000 0.877 5 Q CB 0.173 28.971 28.738 0.100 0.000 0.963 5 Q HN 0.333 nan 8.270 nan 0.000 0.472 6 c N -1.669 116.944 118.600 0.022 0.000 3.270 6 c HA 0.206 4.775 4.570 -0.000 0.000 0.369 6 c C 2.526 176.617 174.090 0.001 0.000 1.326 6 c CA -0.505 55.833 56.329 0.015 0.000 1.846 6 c CB -0.367 42.149 42.510 0.009 0.000 2.534 6 c HN 0.634 nan 8.230 nan 0.000 0.649 7 C N 1.452 120.747 119.300 -0.008 0.000 2.587 7 C HA 0.018 4.477 4.460 -0.000 0.000 0.287 7 C C 3.099 178.087 174.990 -0.004 0.000 1.374 7 C CA 1.892 60.904 59.018 -0.010 0.000 1.770 7 C CB -1.108 26.621 27.740 -0.020 0.000 2.137 7 C HN 0.639 nan 8.230 nan 0.000 0.550 8 T N 0.226 114.778 114.554 -0.003 0.000 2.962 8 T HA 0.070 4.420 4.350 -0.000 0.000 0.270 8 T C 0.699 175.401 174.700 0.003 0.000 1.088 8 T CA 1.350 63.450 62.100 -0.000 0.000 1.127 8 T CB -0.505 68.363 68.868 0.000 0.000 0.883 8 T HN 0.783 nan 8.240 nan 0.000 0.493 9 S N -0.174 115.530 115.700 0.007 0.000 2.704 9 S HA 0.680 5.150 4.470 -0.000 0.000 0.296 9 S C -0.456 174.151 174.600 0.012 0.000 1.138 9 S CA -1.284 56.921 58.200 0.009 0.000 0.875 9 S CB 1.062 64.269 63.200 0.012 0.000 1.151 9 S HN 0.306 nan 8.310 nan 0.000 0.500 10 I N 1.325 121.902 120.570 0.012 0.000 2.618 10 I HA 0.125 4.294 4.170 -0.000 0.000 0.284 10 I C 0.935 177.067 176.117 0.025 0.000 1.146 10 I CA -0.447 60.862 61.300 0.015 0.000 1.425 10 I CB 0.210 38.217 38.000 0.012 0.000 1.383 10 I HN 0.698 nan 8.210 nan 0.000 0.562 11 c N 5.467 124.084 118.600 0.029 0.000 2.553 11 c HA 0.633 5.202 4.570 -0.000 0.000 0.345 11 c C 0.594 174.716 174.090 0.052 0.000 1.369 11 c CA -0.041 56.315 56.329 0.045 0.000 2.447 11 c CB 0.542 43.076 42.510 0.040 0.000 2.358 11 c HN 0.953 nan 8.230 nan 0.000 0.676 12 S N 1.271 117.017 115.700 0.076 0.000 2.550 12 S HA 0.382 4.851 4.470 -0.000 0.000 0.270 12 S C -0.111 174.555 174.600 0.110 0.000 1.145 12 S CA -0.600 57.652 58.200 0.086 0.000 0.852 12 S CB 1.152 64.407 63.200 0.091 0.000 1.119 12 S HN 0.839 nan 8.310 nan 0.000 0.465 13 L N 1.293 122.577 121.223 0.101 0.000 2.131 13 L HA 0.071 4.411 4.340 -0.000 0.000 0.210 13 L C 2.013 178.945 176.870 0.104 0.000 1.092 13 L CA 1.867 56.759 54.840 0.086 0.000 0.759 13 L CB -1.107 40.990 42.059 0.064 0.000 0.903 13 L HN 0.901 nan 8.230 nan 0.000 0.435 14 Y N -0.198 120.113 120.300 0.019 0.000 2.128 14 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 14 Y C 2.561 178.467 175.900 0.012 0.000 1.154 14 Y CA 2.154 60.259 58.100 0.009 0.000 1.149 14 Y CB -0.114 38.350 38.460 0.005 0.000 0.976 14 Y HN 0.298 nan 8.280 nan 0.000 0.505 15 Q N 0.035 120.011 119.800 0.293 0.000 2.083 15 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 15 Q C 2.522 178.638 176.000 0.192 0.000 0.969 15 Q CA 1.517 57.458 55.803 0.230 0.000 0.838 15 Q CB -0.572 28.307 28.738 0.236 0.000 0.900 15 Q HN 0.552 nan 8.270 nan 0.000 0.436 16 L N 0.828 122.153 121.223 0.171 0.000 2.012 16 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 16 L C 2.211 179.158 176.870 0.129 0.000 1.073 16 L CA 1.292 56.242 54.840 0.182 0.000 0.748 16 L CB -0.390 41.730 42.059 0.103 0.000 0.891 16 L HN 0.271 nan 8.230 nan 0.000 0.431 17 E N -0.175 120.033 120.200 0.014 0.000 2.333 17 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 17 E C 1.592 178.115 176.600 -0.129 0.000 1.007 17 E CA 0.468 56.833 56.400 -0.058 0.000 0.845 17 E CB -0.107 29.525 29.700 -0.112 0.000 0.766 17 E HN 0.471 nan 8.360 nan 0.000 0.507 18 N N -0.030 118.548 118.700 -0.204 0.000 2.453 18 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 18 N C 0.623 175.829 175.510 -0.507 0.000 1.041 18 N CA 0.922 53.740 53.050 -0.388 0.000 0.900 18 N CB 0.017 38.200 38.487 -0.507 0.000 0.961 18 N HN 0.318 nan 8.380 nan 0.000 0.443 19 Y N -0.646 119.638 120.300 -0.026 0.000 2.458 19 Y HA 0.267 4.817 4.550 -0.000 0.000 0.256 19 Y C 0.826 176.715 175.900 -0.018 0.000 1.159 19 Y CA -0.787 57.303 58.100 -0.016 0.000 1.261 19 Y CB -0.045 38.412 38.460 -0.006 0.000 1.119 19 Y HN -0.117 nan 8.280 nan 0.000 0.524 20 C N 1.077 120.407 119.300 0.050 0.000 2.520 20 C HA 0.182 4.642 4.460 -0.000 0.000 0.376 20 C C 0.928 175.922 174.990 0.006 0.000 1.268 20 C CA -0.850 58.185 59.018 0.028 0.000 2.414 20 C CB -0.178 27.562 27.740 0.001 0.000 2.521 20 C HN 0.484 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.705 118.700 0.009 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.050 53.050 0.000 0.000 0.885 21 N CB 0.000 38.491 38.487 0.006 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667