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 3ir0_1_C 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 I N 0.423 120.908 120.570 -0.142 0.000 2.286 2 I HA -0.063 4.103 4.170 -0.007 0.000 0.245 2 I C 2.267 178.275 176.117 -0.182 0.000 1.104 2 I CA 1.231 62.321 61.300 -0.350 0.000 1.397 2 I CB -0.130 37.446 38.000 -0.707 0.000 1.072 2 I HN 0.180 nan 8.210 nan 0.000 0.417 3 V N 1.281 121.120 119.914 -0.124 0.000 3.244 3 V HA -0.231 3.885 4.120 -0.007 0.000 0.273 3 V C 1.608 177.677 176.094 -0.041 0.000 1.180 3 V CA 1.802 64.059 62.300 -0.071 0.000 1.182 3 V CB -1.192 30.598 31.823 -0.054 0.000 0.796 3 V HN 0.538 nan 8.190 nan 0.000 0.543 4 E N -1.902 118.278 120.200 -0.033 0.000 2.505 4 E HA 0.084 4.430 4.350 -0.007 0.000 0.212 4 E C 1.956 178.564 176.600 0.013 0.000 0.825 4 E CA -0.039 56.358 56.400 -0.004 0.000 1.333 4 E CB 0.023 29.726 29.700 0.006 0.000 1.319 4 E HN 0.437 nan 8.360 nan 0.000 0.658 5 Q N -0.740 119.075 119.800 0.025 0.000 2.378 5 Q HA 0.009 4.345 4.340 -0.007 0.000 0.205 5 Q C 0.812 176.826 176.000 0.024 0.000 0.954 5 Q CA 0.967 56.800 55.803 0.050 0.000 0.901 5 Q CB 0.314 29.125 28.738 0.120 0.000 0.981 5 Q HN 0.337 nan 8.270 nan 0.000 0.483 6 c N -3.157 115.435 118.600 -0.013 0.000 3.296 6 c HA 0.111 4.677 4.570 -0.007 0.000 0.561 6 c C 2.298 176.374 174.090 -0.024 0.000 1.292 6 c CA -0.498 55.818 56.329 -0.022 0.000 2.601 6 c CB -0.458 42.022 42.510 -0.050 0.000 3.617 6 c HN 0.640 nan 8.230 nan 0.000 0.502 7 C N 0.324 119.604 119.300 -0.033 0.000 2.558 7 C HA 0.089 4.545 4.460 -0.007 0.000 0.288 7 C C 2.720 177.701 174.990 -0.015 0.000 1.338 7 C CA 1.679 60.682 59.018 -0.025 0.000 1.760 7 C CB -1.196 26.524 27.740 -0.032 0.000 2.159 7 C HN 0.605 nan 8.230 nan 0.000 0.518 8 T N 0.175 114.721 114.554 -0.013 0.000 2.668 8 T HA 0.003 4.348 4.350 -0.007 0.000 0.258 8 T C 1.113 175.811 174.700 -0.002 0.000 1.051 8 T CA 1.847 63.943 62.100 -0.007 0.000 1.155 8 T CB -0.226 68.639 68.868 -0.006 0.000 0.864 8 T HN 0.616 nan 8.240 nan 0.000 0.413 9 S N -0.485 115.216 115.700 0.001 0.000 2.667 9 S HA 0.705 5.171 4.470 -0.007 0.000 0.292 9 S C -0.812 173.792 174.600 0.007 0.000 1.108 9 S CA -0.935 57.269 58.200 0.006 0.000 0.992 9 S CB 0.472 63.679 63.200 0.012 0.000 1.269 9 S HN 0.408 nan 8.310 nan 0.000 0.528 10 I N 0.224 120.803 120.570 0.014 0.000 2.582 10 I HA 0.742 4.908 4.170 -0.007 0.000 0.292 10 I C -0.540 175.594 176.117 0.028 0.000 1.066 10 I CA -1.019 60.291 61.300 0.017 0.000 1.053 10 I CB 1.272 39.281 38.000 0.015 0.000 1.241 10 I HN 0.804 nan 8.210 nan 0.000 0.421 11 c N 2.224 120.845 118.600 0.034 0.000 2.913 11 c HA 0.888 5.454 4.570 -0.007 0.000 0.322 11 c C 0.664 174.793 174.090 0.065 0.000 1.292 11 c CA -0.456 55.906 56.329 0.056 0.000 1.649 11 c CB 1.181 43.734 42.510 0.072 0.000 2.139 11 c HN 0.967 nan 8.230 nan 0.000 0.475 12 S N 0.389 116.145 115.700 0.094 0.000 2.645 12 S HA 0.422 4.888 4.470 -0.007 0.000 0.266 12 S C 0.623 175.283 174.600 0.100 0.000 1.258 12 S CA -0.570 57.703 58.200 0.121 0.000 0.990 12 S CB 0.667 63.982 63.200 0.192 0.000 0.967 12 S HN 0.885 nan 8.310 nan 0.000 0.556 13 L N 0.399 121.661 121.223 0.065 0.000 2.083 13 L HA -0.025 4.311 4.340 -0.007 0.000 0.209 13 L C 2.040 178.849 176.870 -0.103 0.000 1.083 13 L CA 1.749 56.560 54.840 -0.047 0.000 0.752 13 L CB -1.055 40.928 42.059 -0.127 0.000 0.899 13 L HN 0.800 nan 8.230 nan 0.000 0.433 14 Y N -0.396 119.921 120.300 0.029 0.000 2.114 14 Y HA -0.374 4.174 4.550 -0.003 0.000 0.282 14 Y C 2.742 178.665 175.900 0.039 0.000 1.165 14 Y CA 2.013 60.128 58.100 0.026 0.000 1.148 14 Y CB -0.652 37.817 38.460 0.016 0.000 0.972 14 Y HN 0.290 nan 8.280 nan 0.000 0.504 15 Q N -0.093 119.824 119.800 0.194 0.000 2.061 15 Q HA -0.199 4.137 4.340 -0.007 0.000 0.204 15 Q C 2.238 178.371 176.000 0.222 0.000 0.984 15 Q CA 1.759 57.666 55.803 0.173 0.000 0.846 15 Q CB -0.425 28.414 28.738 0.169 0.000 0.902 15 Q HN 0.500 nan 8.270 nan 0.000 0.421 16 L N 0.324 121.656 121.223 0.182 0.000 2.261 16 L HA -0.233 4.103 4.340 -0.007 0.000 0.216 16 L C 2.174 179.163 176.870 0.198 0.000 1.114 16 L CA 0.996 55.964 54.840 0.212 0.000 0.777 16 L CB -0.278 41.830 42.059 0.080 0.000 0.910 16 L HN 0.303 nan 8.230 nan 0.000 0.440 17 E N 0.411 120.667 120.200 0.093 0.000 2.150 17 E HA -0.187 4.159 4.350 -0.007 0.000 0.193 17 E C 1.778 178.380 176.600 0.003 0.000 0.985 17 E CA 0.776 57.200 56.400 0.041 0.000 0.814 17 E CB 0.038 29.744 29.700 0.010 0.000 0.752 17 E HN 0.507 nan 8.360 nan 0.000 0.466 18 N N -0.779 117.889 118.700 -0.054 0.000 2.182 18 N HA -0.231 4.505 4.740 -0.007 0.000 0.192 18 N C 0.633 175.847 175.510 -0.492 0.000 1.007 18 N CA 1.236 54.096 53.050 -0.317 0.000 0.873 18 N CB -0.115 38.055 38.487 -0.528 0.000 0.998 18 N HN 0.298 nan 8.380 nan 0.000 0.436 19 Y N -0.280 120.025 120.300 0.008 0.000 2.458 19 Y HA 0.273 4.821 4.550 -0.003 0.000 0.256 19 Y C 0.689 176.589 175.900 0.000 0.000 1.159 19 Y CA -0.826 57.276 58.100 0.004 0.000 1.261 19 Y CB 0.014 38.476 38.460 0.002 0.000 1.119 19 Y HN -0.002 nan 8.280 nan 0.000 0.524 20 C N 1.672 121.016 119.300 0.073 0.000 2.604 20 C HA 0.174 4.630 4.460 -0.007 0.000 0.396 20 C C 0.930 175.935 174.990 0.024 0.000 1.282 20 C CA -0.888 58.157 59.018 0.046 0.000 2.292 20 C CB -0.117 27.637 27.740 0.024 0.000 2.633 20 C HN 0.388 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.059 53.050 0.014 0.000 0.885 21 N CB 0.000 38.496 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667