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 1b2c_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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.144 45.100 0.073 0.000 0.502 2 I N 0.212 120.719 120.570 -0.104 0.000 2.361 2 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 2 I C 2.387 178.426 176.117 -0.129 0.000 1.133 2 I CA 1.340 62.485 61.300 -0.259 0.000 1.413 2 I CB -0.025 37.511 38.000 -0.773 0.000 1.073 2 I HN 0.221 8.431 8.210 -0.000 0.000 0.424 3 V N 0.890 120.745 119.914 -0.098 0.000 2.427 3 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 3 V C 2.295 178.374 176.094 -0.026 0.000 1.051 3 V CA 1.807 64.071 62.300 -0.058 0.000 1.048 3 V CB -0.664 31.130 31.823 -0.048 0.000 0.666 3 V HN 0.399 8.589 8.190 -0.000 0.000 0.456 4 E N -0.122 120.072 120.200 -0.011 0.000 2.072 4 E HA -0.169 4.180 4.350 -0.000 0.000 0.191 4 E C 2.326 178.935 176.600 0.015 0.000 0.985 4 E CA 0.940 57.343 56.400 0.006 0.000 0.801 4 E CB -0.245 29.465 29.700 0.016 0.000 0.750 4 E HN 0.505 8.865 8.360 -0.000 0.000 0.452 5 Q N -1.151 118.665 119.800 0.027 0.000 2.269 5 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 5 Q C 1.709 177.730 176.000 0.035 0.000 0.946 5 Q CA 0.763 56.594 55.803 0.046 0.000 0.877 5 Q CB 0.114 28.909 28.738 0.094 0.000 0.963 5 Q HN 0.330 8.600 8.270 -0.000 0.000 0.472 6 c N -1.647 116.961 118.600 0.013 0.000 3.123 6 c HA 0.204 4.774 4.570 -0.000 0.000 0.399 6 c C 2.539 176.626 174.090 -0.004 0.000 1.320 6 c CA -0.495 55.838 56.329 0.007 0.000 1.949 6 c CB -0.368 42.140 42.510 -0.003 0.000 2.692 6 c HN 0.635 8.865 8.230 -0.000 0.000 0.623 7 C N 1.479 120.771 119.300 -0.013 0.000 2.587 7 C HA 0.017 4.477 4.460 -0.000 0.000 0.287 7 C C 3.081 178.067 174.990 -0.007 0.000 1.374 7 C CA 1.888 60.898 59.018 -0.013 0.000 1.770 7 C CB -1.089 26.638 27.740 -0.022 0.000 2.137 7 C HN 0.647 8.877 8.230 -0.000 0.000 0.550 8 T N 0.317 114.867 114.554 -0.006 0.000 2.867 8 T HA 0.061 4.410 4.350 -0.000 0.000 0.268 8 T C 0.802 175.503 174.700 0.001 0.000 1.057 8 T CA 1.351 63.449 62.100 -0.002 0.000 1.136 8 T CB -0.546 68.321 68.868 -0.002 0.000 0.874 8 T HN 0.759 8.999 8.240 -0.000 0.000 0.466 9 S N -0.005 115.697 115.700 0.004 0.000 2.715 9 S HA 0.684 5.154 4.470 -0.000 0.000 0.307 9 S C -0.385 174.221 174.600 0.009 0.000 1.119 9 S CA -1.267 56.938 58.200 0.007 0.000 0.937 9 S CB 0.991 64.197 63.200 0.010 0.000 1.150 9 S HN 0.307 8.617 8.310 -0.000 0.000 0.521 10 I N 1.263 121.840 120.570 0.011 0.000 2.556 10 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 10 I C 0.873 177.003 176.117 0.023 0.000 1.114 10 I CA -0.491 60.817 61.300 0.013 0.000 1.418 10 I CB 0.322 38.328 38.000 0.011 0.000 1.394 10 I HN 0.688 8.898 8.210 -0.000 0.000 0.552 11 c N 5.486 124.102 118.600 0.026 0.000 2.553 11 c HA 0.596 5.166 4.570 -0.000 0.000 0.345 11 c C 0.619 174.739 174.090 0.050 0.000 1.369 11 c CA -0.056 56.298 56.329 0.042 0.000 2.447 11 c CB 0.354 42.885 42.510 0.035 0.000 2.358 11 c HN 0.947 9.177 8.230 -0.000 0.000 0.676 12 S N 1.748 117.493 115.700 0.075 0.000 2.550 12 S HA 0.391 4.861 4.470 -0.000 0.000 0.270 12 S C -0.089 174.578 174.600 0.110 0.000 1.145 12 S CA -0.634 57.617 58.200 0.086 0.000 0.852 12 S CB 1.180 64.435 63.200 0.092 0.000 1.119 12 S HN 0.835 9.145 8.310 -0.000 0.000 0.465 13 L N 1.239 122.523 121.223 0.101 0.000 2.131 13 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 13 L C 2.007 178.941 176.870 0.107 0.000 1.092 13 L CA 1.885 56.777 54.840 0.087 0.000 0.759 13 L CB -1.155 40.943 42.059 0.064 0.000 0.903 13 L HN 0.903 9.133 8.230 -0.000 0.000 0.435 14 Y N -0.157 120.156 120.300 0.022 0.000 2.128 14 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 14 Y C 2.554 178.467 175.900 0.021 0.000 1.154 14 Y CA 2.143 60.251 58.100 0.015 0.000 1.149 14 Y CB -0.163 38.303 38.460 0.010 0.000 0.976 14 Y HN 0.297 8.577 8.280 -0.000 0.000 0.505 15 Q N 0.081 120.075 119.800 0.323 0.000 2.083 15 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 15 Q C 2.531 178.660 176.000 0.214 0.000 0.969 15 Q CA 1.531 57.489 55.803 0.259 0.000 0.838 15 Q CB -0.579 28.308 28.738 0.249 0.000 0.900 15 Q HN 0.554 8.824 8.270 -0.000 0.000 0.436 16 L N 0.842 122.174 121.223 0.181 0.000 2.042 16 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 16 L C 2.202 179.157 176.870 0.141 0.000 1.076 16 L CA 1.289 56.241 54.840 0.188 0.000 0.749 16 L CB -0.376 41.745 42.059 0.104 0.000 0.893 16 L HN 0.271 8.501 8.230 -0.000 0.000 0.432 17 E N -0.199 120.016 120.200 0.024 0.000 2.333 17 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 17 E C 1.580 178.110 176.600 -0.117 0.000 1.007 17 E CA 0.445 56.815 56.400 -0.050 0.000 0.845 17 E CB -0.108 29.527 29.700 -0.108 0.000 0.766 17 E HN 0.474 8.834 8.360 -0.000 0.000 0.507 18 N N -0.040 118.551 118.700 -0.181 0.000 2.453 18 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 18 N C 0.638 175.834 175.510 -0.522 0.000 1.041 18 N CA 0.933 53.757 53.050 -0.377 0.000 0.900 18 N CB 0.019 38.217 38.487 -0.481 0.000 0.961 18 N HN 0.324 8.704 8.380 -0.000 0.000 0.443 19 Y N -0.634 119.651 120.300 -0.025 0.000 2.458 19 Y HA 0.263 4.813 4.550 -0.000 0.000 0.256 19 Y C 0.856 176.746 175.900 -0.017 0.000 1.159 19 Y CA -0.765 57.327 58.100 -0.015 0.000 1.261 19 Y CB -0.008 38.449 38.460 -0.006 0.000 1.119 19 Y HN -0.118 8.162 8.280 -0.000 0.000 0.524 20 C N 1.204 120.533 119.300 0.048 0.000 2.604 20 C HA 0.157 4.617 4.460 -0.000 0.000 0.396 20 C C 0.948 175.940 174.990 0.003 0.000 1.282 20 C CA -0.839 58.196 59.018 0.027 0.000 2.292 20 C CB -0.271 27.469 27.740 0.000 0.000 2.633 20 C HN 0.490 8.720 8.230 -0.000 0.000 0.620 21 N N 0.000 118.704 118.700 0.007 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 8.380 8.380 -0.000 0.000 0.667