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 2r35_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.992 174.900 0.153 0.000 0.946 1 G CA 0.000 45.180 45.100 0.134 0.000 0.502 2 I N 0.766 121.344 120.570 0.013 0.000 2.193 2 I HA 0.036 4.206 4.170 -0.000 0.000 0.240 2 I C 2.591 178.616 176.117 -0.155 0.000 1.084 2 I CA 1.810 62.934 61.300 -0.293 0.000 1.365 2 I CB -0.089 37.609 38.000 -0.504 0.000 1.064 2 I HN 0.203 nan 8.210 nan 0.000 0.410 3 V N 0.381 120.240 119.914 -0.092 0.000 2.548 3 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 3 V C 2.271 178.350 176.094 -0.026 0.000 1.055 3 V CA 1.628 63.892 62.300 -0.060 0.000 1.065 3 V CB -1.009 30.787 31.823 -0.045 0.000 0.681 3 V HN 0.382 nan 8.190 nan 0.000 0.462 4 E N -0.245 119.953 120.200 -0.004 0.000 2.333 4 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 4 E C 2.221 178.832 176.600 0.018 0.000 1.007 4 E CA 0.867 57.274 56.400 0.011 0.000 0.845 4 E CB -0.040 29.674 29.700 0.024 0.000 0.766 4 E HN 0.599 nan 8.360 nan 0.000 0.507 5 Q N -1.900 117.914 119.800 0.023 0.000 2.431 5 Q HA 0.117 4.457 4.340 -0.000 0.000 0.244 5 Q C 1.344 177.363 176.000 0.031 0.000 0.880 5 Q CA 0.594 56.425 55.803 0.046 0.000 0.954 5 Q CB 0.776 29.573 28.738 0.099 0.000 1.105 5 Q HN 0.354 nan 8.270 nan 0.000 0.558 6 c N -1.564 117.039 118.600 0.005 0.000 3.270 6 c HA 0.189 4.759 4.570 -0.000 0.000 0.369 6 c C 2.348 176.431 174.090 -0.012 0.000 1.326 6 c CA -0.602 55.725 56.329 -0.004 0.000 1.846 6 c CB -0.336 42.160 42.510 -0.024 0.000 2.534 6 c HN 0.590 nan 8.230 nan 0.000 0.649 7 C N 1.289 120.578 119.300 -0.018 0.000 2.527 7 C HA 0.041 4.501 4.460 -0.000 0.000 0.280 7 C C 2.707 177.693 174.990 -0.007 0.000 1.353 7 C CA 1.576 60.584 59.018 -0.016 0.000 1.749 7 C CB -1.171 26.555 27.740 -0.023 0.000 2.088 7 C HN 0.668 nan 8.230 nan 0.000 0.508 8 T N 0.346 114.898 114.554 -0.003 0.000 2.939 8 T HA 0.088 4.438 4.350 -0.000 0.000 0.254 8 T C 0.895 175.598 174.700 0.005 0.000 1.041 8 T CA 1.176 63.277 62.100 0.002 0.000 1.142 8 T CB -0.162 68.708 68.868 0.004 0.000 0.874 8 T HN 0.687 nan 8.240 nan 0.000 0.452 9 S N 0.174 115.879 115.700 0.009 0.000 2.806 9 S HA 0.681 5.151 4.470 -0.000 0.000 0.315 9 S C -0.584 174.024 174.600 0.013 0.000 1.127 9 S CA -1.078 57.129 58.200 0.012 0.000 0.918 9 S CB 0.677 63.886 63.200 0.016 0.000 1.240 9 S HN 0.085 nan 8.310 nan 0.000 0.552 10 I N 1.268 121.848 120.570 0.016 0.000 2.533 10 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 10 I C 0.670 176.803 176.117 0.026 0.000 1.109 10 I CA 0.081 61.392 61.300 0.018 0.000 1.412 10 I CB 0.014 38.025 38.000 0.017 0.000 1.396 10 I HN 0.742 nan 8.210 nan 0.000 0.543 11 c N 5.253 123.869 118.600 0.026 0.000 2.352 11 c HA 0.841 5.411 4.570 -0.000 0.000 0.387 11 c C 0.461 174.578 174.090 0.045 0.000 1.294 11 c CA -0.071 56.281 56.329 0.038 0.000 2.137 11 c CB 0.785 43.312 42.510 0.028 0.000 2.146 11 c HN 0.942 nan 8.230 nan 0.000 0.559 12 S N 0.845 116.582 115.700 0.062 0.000 2.618 12 S HA 0.469 4.939 4.470 -0.000 0.000 0.277 12 S C 0.006 174.656 174.600 0.082 0.000 1.138 12 S CA -0.558 57.684 58.200 0.069 0.000 0.844 12 S CB 1.276 64.522 63.200 0.077 0.000 1.127 12 S HN 0.857 nan 8.310 nan 0.000 0.474 13 L N 0.314 121.593 121.223 0.093 0.000 2.027 13 L HA 0.264 4.604 4.340 -0.000 0.000 0.206 13 L C 1.435 178.370 176.870 0.110 0.000 1.074 13 L CA 1.728 56.626 54.840 0.096 0.000 0.745 13 L CB -0.792 41.332 42.059 0.109 0.000 0.898 13 L HN 0.873 nan 8.230 nan 0.000 0.433 14 Y N -0.373 119.944 120.300 0.028 0.000 2.596 14 Y HA 0.162 4.712 4.550 0.000 0.000 0.316 14 Y C 1.384 177.297 175.900 0.023 0.000 1.156 14 Y CA 0.347 58.460 58.100 0.022 0.000 1.300 14 Y CB 0.049 38.516 38.460 0.012 0.000 1.130 14 Y HN 0.458 nan 8.280 nan 0.000 0.518 15 Q N -1.555 118.302 119.800 0.094 0.000 2.106 15 Q HA 0.073 4.413 4.340 -0.000 0.000 0.230 15 Q C 1.606 177.692 176.000 0.142 0.000 0.720 15 Q CA 0.288 56.136 55.803 0.076 0.000 0.899 15 Q CB -0.001 28.793 28.738 0.093 0.000 1.232 15 Q HN 0.505 nan 8.270 nan 0.000 0.461 16 L N -0.011 121.327 121.223 0.191 0.000 2.642 16 L HA 0.069 4.409 4.340 -0.000 0.000 0.236 16 L C 1.665 178.659 176.870 0.207 0.000 1.169 16 L CA 1.423 56.436 54.840 0.289 0.000 0.851 16 L CB 0.018 42.145 42.059 0.114 0.000 0.968 16 L HN 0.111 nan 8.230 nan 0.000 0.453 17 E N 0.303 120.533 120.200 0.051 0.000 2.190 17 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 17 E C 1.561 178.119 176.600 -0.069 0.000 0.978 17 E CA 0.423 56.784 56.400 -0.065 0.000 0.839 17 E CB 0.003 29.541 29.700 -0.271 0.000 0.787 17 E HN 0.724 nan 8.360 nan 0.000 0.473 18 N N -0.172 118.466 118.700 -0.103 0.000 2.182 18 N HA -0.221 4.519 4.740 -0.000 0.000 0.192 18 N C 0.799 176.139 175.510 -0.283 0.000 1.007 18 N CA 1.141 54.057 53.050 -0.225 0.000 0.873 18 N CB -0.085 38.194 38.487 -0.348 0.000 0.998 18 N HN 0.229 nan 8.380 nan 0.000 0.436 19 Y N -0.078 120.201 120.300 -0.036 0.000 2.471 19 Y HA 0.169 4.719 4.550 -0.000 0.000 0.286 19 Y C 0.598 176.479 175.900 -0.032 0.000 1.188 19 Y CA -0.483 57.601 58.100 -0.028 0.000 1.286 19 Y CB 0.017 38.464 38.460 -0.022 0.000 1.072 19 Y HN 0.038 nan 8.280 nan 0.000 0.517 20 C N 2.329 121.659 119.300 0.050 0.000 2.370 20 C HA 0.413 4.873 4.460 -0.000 0.000 0.354 20 C C 0.441 175.426 174.990 -0.008 0.000 1.218 20 C CA -1.258 57.770 59.018 0.015 0.000 2.154 20 C CB 0.190 27.919 27.740 -0.018 0.000 2.391 20 C HN 0.476 nan 8.230 nan 0.000 0.540 21 N N 0.000 118.698 118.700 -0.003 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 21 N CB 0.000 38.487 38.487 0.000 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667