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 1wav_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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.043 0.000 0.502 2 I N 0.783 121.373 120.570 0.033 0.000 2.260 2 I HA 0.132 4.300 4.170 -0.003 0.000 0.237 2 I C 2.631 178.806 176.117 0.097 0.000 1.075 2 I CA 1.361 62.724 61.300 0.105 0.000 1.376 2 I CB 0.186 38.237 38.000 0.085 0.000 1.107 2 I HN 0.106 nan 8.210 nan 0.000 0.420 3 V N 1.658 121.606 119.914 0.056 0.000 2.427 3 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 3 V C 2.484 178.602 176.094 0.040 0.000 1.051 3 V CA 2.188 64.514 62.300 0.042 0.000 1.048 3 V CB -0.731 31.108 31.823 0.027 0.000 0.666 3 V HN 0.622 nan 8.190 nan 0.000 0.456 4 E N 0.429 120.651 120.200 0.037 0.000 2.008 4 E HA -0.271 4.077 4.350 -0.003 0.000 0.191 4 E C 2.074 178.695 176.600 0.036 0.000 0.986 4 E CA 1.689 58.107 56.400 0.029 0.000 0.807 4 E CB -1.068 28.645 29.700 0.021 0.000 0.766 4 E HN 0.788 nan 8.360 nan 0.000 0.450 5 Q N 0.477 120.306 119.800 0.049 0.000 2.050 5 Q HA -0.077 4.261 4.340 -0.003 0.000 0.202 5 Q C 2.537 178.567 176.000 0.051 0.000 0.980 5 Q CA 1.698 57.532 55.803 0.052 0.000 0.840 5 Q CB -0.771 28.010 28.738 0.072 0.000 0.898 5 Q HN 0.334 nan 8.270 nan 0.000 0.424 6 c N 0.247 118.885 118.600 0.063 0.000 2.539 6 c HA 0.072 4.640 4.570 -0.003 0.000 0.271 6 c C 2.216 176.320 174.090 0.024 0.000 1.412 6 c CA -0.274 56.078 56.329 0.039 0.000 1.729 6 c CB -1.057 41.478 42.510 0.041 0.000 1.739 6 c HN 0.581 nan 8.230 nan 0.000 0.570 7 C N 0.313 119.628 119.300 0.026 0.000 3.070 7 C HA 0.079 4.537 4.460 -0.003 0.000 0.280 7 C C 2.535 177.534 174.990 0.015 0.000 1.264 7 C CA 0.844 59.872 59.018 0.017 0.000 1.690 7 C CB -1.291 26.459 27.740 0.018 0.000 2.049 7 C HN 0.804 nan 8.230 nan 0.000 0.636 8 T N -1.717 112.848 114.554 0.018 0.000 3.034 8 T HA 0.131 4.479 4.350 -0.003 0.000 0.248 8 T C 0.600 175.309 174.700 0.014 0.000 1.040 8 T CA 0.696 62.805 62.100 0.015 0.000 1.107 8 T CB -0.033 68.844 68.868 0.016 0.000 0.932 8 T HN 0.451 nan 8.240 nan 0.000 0.474 9 S N 0.331 116.041 115.700 0.017 0.000 2.549 9 S HA 0.679 5.147 4.470 -0.003 0.000 0.280 9 S C -0.789 173.818 174.600 0.012 0.000 1.109 9 S CA -1.108 57.101 58.200 0.015 0.000 0.905 9 S CB 1.215 64.426 63.200 0.018 0.000 1.081 9 S HN 0.332 nan 8.310 nan 0.000 0.477 10 I N 1.940 122.514 120.570 0.007 0.000 2.517 10 I HA 0.168 4.336 4.170 -0.003 0.000 0.285 10 I C -0.033 176.082 176.117 -0.004 0.000 1.106 10 I CA -0.343 60.958 61.300 0.001 0.000 1.402 10 I CB 0.140 38.139 38.000 -0.001 0.000 1.399 10 I HN 0.632 nan 8.210 nan 0.000 0.535 11 c N 5.214 123.803 118.600 -0.018 0.000 2.365 11 c HA 0.428 4.996 4.570 -0.003 0.000 0.351 11 c C 0.785 174.847 174.090 -0.047 0.000 1.240 11 c CA -0.573 55.731 56.329 -0.041 0.000 2.062 11 c CB 0.718 43.174 42.510 -0.089 0.000 2.387 11 c HN 0.851 nan 8.230 nan 0.000 0.537 12 S N 3.270 118.947 115.700 -0.039 0.000 2.617 12 S HA 0.475 4.943 4.470 -0.003 0.000 0.283 12 S C 0.935 175.517 174.600 -0.030 0.000 1.189 12 S CA -0.761 57.430 58.200 -0.015 0.000 1.036 12 S CB 0.580 63.795 63.200 0.024 0.000 1.014 12 S HN 0.631 nan 8.310 nan 0.000 0.522 13 L N 0.426 121.648 121.223 -0.002 0.000 2.012 13 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 13 L C 2.374 179.259 176.870 0.026 0.000 1.073 13 L CA 2.050 56.886 54.840 -0.005 0.000 0.748 13 L CB -0.843 41.225 42.059 0.014 0.000 0.891 13 L HN 0.904 nan 8.230 nan 0.000 0.431 14 Y N 0.647 120.916 120.300 -0.052 0.000 2.403 14 Y HA -0.275 4.270 4.550 -0.009 0.000 0.291 14 Y C 2.747 178.616 175.900 -0.052 0.000 1.143 14 Y CA 1.647 59.723 58.100 -0.039 0.000 1.257 14 Y CB -0.103 38.344 38.460 -0.021 0.000 0.984 14 Y HN 0.223 nan 8.280 nan 0.000 0.550 15 Q N -1.035 118.750 119.800 -0.025 0.000 2.123 15 Q HA -0.065 4.273 4.340 -0.003 0.000 0.196 15 Q C 1.455 177.239 176.000 -0.360 0.000 0.958 15 Q CA 0.805 56.539 55.803 -0.115 0.000 0.841 15 Q CB 0.030 28.731 28.738 -0.061 0.000 0.915 15 Q HN 0.366 nan 8.270 nan 0.000 0.455 16 L N 0.978 121.947 121.223 -0.423 0.000 2.610 16 L HA -0.026 4.312 4.340 -0.003 0.000 0.232 16 L C 1.722 178.423 176.870 -0.282 0.000 1.149 16 L CA 1.252 55.743 54.840 -0.583 0.000 0.872 16 L CB -0.489 41.344 42.059 -0.377 0.000 0.992 16 L HN 0.281 nan 8.230 nan 0.000 0.447 17 E N -0.237 119.838 120.200 -0.209 0.000 2.418 17 E HA -0.183 4.165 4.350 -0.003 0.000 0.197 17 E C 1.937 178.476 176.600 -0.101 0.000 1.026 17 E CA 0.499 56.812 56.400 -0.145 0.000 0.862 17 E CB 0.077 29.665 29.700 -0.187 0.000 0.799 17 E HN 0.404 nan 8.360 nan 0.000 0.518 18 N N -0.015 118.656 118.700 -0.048 0.000 2.415 18 N HA -0.115 4.623 4.740 -0.003 0.000 0.176 18 N C -0.188 175.488 175.510 0.277 0.000 1.042 18 N CA 0.574 53.682 53.050 0.098 0.000 0.902 18 N CB 0.147 38.728 38.487 0.157 0.000 0.986 18 N HN 0.146 nan 8.380 nan 0.000 0.447 19 Y N 0.890 121.153 120.300 -0.063 0.000 2.897 19 Y HA 0.372 4.926 4.550 0.005 0.000 0.372 19 Y C 0.074 175.952 175.900 -0.036 0.000 1.034 19 Y CA -1.665 56.410 58.100 -0.041 0.000 1.627 19 Y CB -0.995 37.446 38.460 -0.031 0.000 1.474 19 Y HN -0.026 nan 8.280 nan 0.000 0.517 20 C N -0.363 118.995 119.300 0.096 0.000 2.707 20 C HA 0.370 4.828 4.460 -0.003 0.000 0.313 20 C C 0.793 175.798 174.990 0.025 0.000 1.209 20 C CA -1.422 57.621 59.018 0.042 0.000 1.635 20 C CB 1.574 29.322 27.740 0.014 0.000 2.206 20 C HN 0.576 nan 8.230 nan 0.000 0.485 21 N N 0.000 118.709 118.700 0.015 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 21 N CA 0.000 53.054 53.050 0.006 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667