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 1aiy_1_E 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 3.875 3.960 -0.142 0.000 0.244 1 G C 0.000 174.807 174.900 -0.154 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 2 I N -0.153 120.244 120.570 -0.288 0.000 3.419 2 I HA -0.065 3.990 4.170 -0.191 0.000 0.286 2 I C -0.576 175.467 176.117 -0.123 0.000 1.268 2 I CA 1.259 62.404 61.300 -0.258 0.000 1.414 2 I CB 0.348 38.112 38.000 -0.392 0.000 1.074 2 I HN -0.148 7.866 8.210 -0.326 0.000 0.457 3 V N -0.826 119.026 119.914 -0.103 0.000 3.337 3 V HA -0.069 4.017 4.120 -0.056 0.000 0.343 3 V C -0.528 175.543 176.094 -0.039 0.000 1.302 3 V CA 0.382 62.645 62.300 -0.062 0.000 1.268 3 V CB -1.757 30.032 31.823 -0.057 0.000 1.185 3 V HN -0.348 7.720 8.190 -0.119 0.051 0.447 4 E N -0.776 119.404 120.200 -0.033 0.000 2.186 4 E HA -0.029 4.313 4.350 -0.012 0.000 0.244 4 E C 0.227 176.826 176.600 -0.001 0.000 1.089 4 E CA 0.997 57.388 56.400 -0.014 0.000 1.667 4 E CB 0.843 30.535 29.700 -0.012 0.000 3.574 4 E HN -0.394 7.834 8.360 -0.041 0.107 1.014 5 Q N -0.104 119.700 119.800 0.007 0.000 2.224 5 Q HA -0.213 4.145 4.340 0.030 0.000 0.203 5 Q C -0.301 175.720 176.000 0.036 0.000 0.970 5 Q CA 2.883 58.706 55.803 0.033 0.000 0.865 5 Q CB 0.322 29.102 28.738 0.069 0.000 0.922 5 Q HN -0.229 8.038 8.270 -0.006 0.000 0.445 6 c N -5.064 113.549 118.600 0.023 0.000 3.364 6 c HA 0.352 5.139 4.570 0.030 -0.200 0.340 6 c C 0.964 175.057 174.090 0.004 0.000 1.336 6 c CA -0.732 55.611 56.329 0.023 0.000 1.778 6 c CB -0.237 42.295 42.510 0.037 0.000 2.398 6 c HN -0.362 7.843 8.230 0.003 0.027 0.667 7 C N -0.162 119.135 119.300 -0.006 0.000 2.514 7 C HA -0.050 4.404 4.460 -0.010 0.000 0.271 7 C C 1.112 176.099 174.990 -0.005 0.000 1.399 7 C CA 2.196 61.208 59.018 -0.010 0.000 1.765 7 C CB -1.034 26.695 27.740 -0.017 0.000 1.893 7 C HN 0.321 8.521 8.230 -0.009 0.024 0.531 8 T N -1.803 112.751 114.554 -0.001 0.000 3.092 8 T HA 0.099 4.449 4.350 -0.001 0.000 0.258 8 T C -1.101 173.601 174.700 0.003 0.000 1.031 8 T CA -0.134 61.966 62.100 0.001 0.000 0.925 8 T CB 0.226 69.095 68.868 0.002 0.000 1.036 8 T HN -0.328 7.873 8.240 0.002 0.040 0.544 9 S N -0.152 115.551 115.700 0.005 0.000 2.586 9 S HA 0.007 4.479 4.470 0.003 0.000 0.296 9 S C -1.200 173.404 174.600 0.007 0.000 1.120 9 S CA -0.488 57.715 58.200 0.006 0.000 0.927 9 S CB 1.732 64.938 63.200 0.009 0.000 1.114 9 S HN -0.863 7.271 8.310 0.005 0.178 0.453 10 I N 2.580 123.151 120.570 0.002 0.000 3.003 10 I HA -0.247 3.922 4.170 -0.001 0.000 0.294 10 I C 0.480 176.597 176.117 0.000 0.000 1.237 10 I CA 2.157 63.456 61.300 -0.002 0.000 1.417 10 I CB 0.331 38.326 38.000 -0.009 0.000 1.340 10 I HN 0.157 8.367 8.210 -0.000 0.000 0.594 11 c N 5.253 123.851 118.600 -0.003 0.000 3.082 11 c HA 0.235 4.807 4.570 0.003 0.000 0.384 11 c C -0.701 173.360 174.090 -0.047 0.000 1.832 11 c CA -1.445 54.882 56.329 -0.003 0.000 1.605 11 c CB 2.619 45.148 42.510 0.033 0.000 2.303 11 c HN 0.207 8.434 8.230 -0.005 0.000 0.473 12 S N -0.405 115.250 115.700 -0.075 0.000 2.664 12 S HA 0.390 4.734 4.470 -0.210 0.000 0.304 12 S C -0.071 174.374 174.600 -0.259 0.000 1.099 12 S CA -0.784 57.292 58.200 -0.207 0.000 1.003 12 S CB 1.475 64.533 63.200 -0.237 0.000 1.092 12 S HN 0.291 8.765 8.310 -0.038 -0.187 0.525 13 L N 2.208 123.163 121.223 -0.447 0.000 2.141 13 L HA -0.258 3.990 4.340 -0.153 0.000 0.209 13 L C 0.846 177.603 176.870 -0.189 0.000 1.094 13 L CA 2.754 57.412 54.840 -0.303 0.000 0.763 13 L CB -0.155 41.715 42.059 -0.314 0.000 0.908 13 L HN 0.540 8.410 8.230 -0.601 0.000 0.437 14 Y N -2.973 117.313 120.300 -0.023 0.000 2.145 14 Y HA -0.224 4.300 4.550 -0.042 0.000 0.286 14 Y C 3.014 178.866 175.900 -0.080 0.000 1.145 14 Y CA 1.458 59.532 58.100 -0.044 0.000 1.148 14 Y CB -1.654 36.783 38.460 -0.037 0.000 0.981 14 Y HN -0.154 7.415 8.280 -1.155 0.018 0.507 15 Q N -1.744 118.079 119.800 0.038 0.000 2.124 15 Q HA -0.241 4.032 4.340 -0.113 0.000 0.202 15 Q C 2.833 178.725 176.000 -0.179 0.000 0.977 15 Q CA 3.050 58.808 55.803 -0.075 0.000 0.850 15 Q CB -0.562 28.164 28.738 -0.020 0.000 0.901 15 Q HN 0.062 8.344 8.270 0.020 0.000 0.429 16 L N -2.003 119.196 121.223 -0.041 0.000 2.291 16 L HA -0.232 4.263 4.340 0.259 0.000 0.214 16 L C 2.131 179.007 176.870 0.010 0.000 1.120 16 L CA 2.381 57.262 54.840 0.069 0.000 0.799 16 L CB -0.273 41.834 42.059 0.081 0.000 0.925 16 L HN -0.261 7.951 8.230 -0.031 0.000 0.446 17 E N -0.206 119.973 120.200 -0.034 0.000 2.285 17 E HA -0.217 4.145 4.350 0.020 0.000 0.194 17 E C 2.031 178.585 176.600 -0.078 0.000 0.997 17 E CA 2.431 58.823 56.400 -0.012 0.000 0.845 17 E CB -0.260 29.460 29.700 0.034 0.000 0.782 17 E HN -0.191 7.989 8.360 -0.028 0.164 0.491 18 N N 0.182 118.746 118.700 -0.228 0.000 2.459 18 N HA -0.178 4.472 4.740 -0.150 0.000 0.181 18 N C 0.863 176.215 175.510 -0.263 0.000 1.046 18 N CA 2.199 55.076 53.050 -0.288 0.000 0.904 18 N CB -0.126 38.102 38.487 -0.431 0.000 0.964 18 N HN -0.428 7.631 8.380 -0.283 0.151 0.444 19 Y N -3.736 116.575 120.300 0.018 0.000 2.490 19 Y HA 0.011 4.568 4.550 0.011 0.000 0.281 19 Y C 0.263 176.170 175.900 0.011 0.000 1.174 19 Y CA -0.949 57.158 58.100 0.012 0.000 1.295 19 Y CB -1.041 37.425 38.460 0.009 0.000 1.062 19 Y HN -0.734 7.216 8.280 -0.301 0.149 0.522 20 C N 0.849 120.215 119.300 0.111 0.000 2.700 20 C HA -0.087 4.423 4.460 0.084 0.000 0.397 20 C C 0.842 175.869 174.990 0.062 0.000 1.301 20 C CA 0.515 59.578 59.018 0.075 0.000 2.219 20 C CB 0.371 28.137 27.740 0.043 0.000 2.699 20 C HN -0.441 7.627 8.230 0.051 0.193 0.669 21 N N 0.000 118.729 118.700 0.048 0.000 1.763 21 N HA 0.000 4.766 4.740 0.043 0.000 0.220 21 N CA 0.000 53.073 53.050 0.038 0.000 0.885 21 N CB 0.000 38.504 38.487 0.029 0.000 1.341 21 N HN 0.000 8.407 8.380 0.045 0.000 0.667