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 1htv_1_I DATA FIRST_RESID 901 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 901 G HA2 0.000 nan 3.960 nan 0.000 0.244 901 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 901 G C 0.000 174.858 174.900 -0.070 0.000 0.946 901 G CA 0.000 45.125 45.100 0.042 0.000 0.502 902 I N 0.774 121.132 120.570 -0.353 0.000 2.361 902 I HA -0.079 4.091 4.170 0.000 0.000 0.251 902 I C 2.771 178.742 176.117 -0.244 0.000 1.133 902 I CA 2.322 63.297 61.300 -0.542 0.000 1.413 902 I CB 0.087 37.475 38.000 -1.020 0.000 1.073 902 I HN 0.682 8.892 8.210 -0.000 0.000 0.424 903 V N -1.610 118.204 119.914 -0.167 0.000 2.548 903 V HA -0.138 3.982 4.120 0.000 0.000 0.249 903 V C 2.190 178.248 176.094 -0.059 0.000 1.055 903 V CA 1.653 63.895 62.300 -0.098 0.000 1.065 903 V CB -0.829 30.950 31.823 -0.073 0.000 0.681 903 V HN 0.337 8.527 8.190 -0.000 0.000 0.462 904 E N 0.632 120.805 120.200 -0.045 0.000 2.107 904 E HA -0.113 4.237 4.350 0.000 0.000 0.191 904 E C 2.361 178.954 176.600 -0.010 0.000 0.982 904 E CA 1.647 58.037 56.400 -0.018 0.000 0.809 904 E CB -0.340 29.358 29.700 -0.003 0.000 0.756 904 E HN 0.779 9.139 8.360 -0.000 0.000 0.459 905 Q N -0.968 118.824 119.800 -0.013 0.000 2.083 905 Q HA -0.039 4.301 4.340 0.000 0.000 0.198 905 Q C 1.854 177.853 176.000 -0.002 0.000 0.969 905 Q CA 1.399 57.207 55.803 0.009 0.000 0.838 905 Q CB 0.092 28.853 28.738 0.039 0.000 0.900 905 Q HN 0.335 8.604 8.270 -0.000 0.000 0.436 906 c N -1.464 117.118 118.600 -0.030 0.000 2.791 906 c HA 0.140 4.711 4.570 0.000 0.000 0.288 906 c C 2.585 176.661 174.090 -0.025 0.000 1.271 906 c CA -0.628 55.685 56.329 -0.026 0.000 1.726 906 c CB -0.431 42.052 42.510 -0.046 0.000 2.145 906 c HN 0.680 8.910 8.230 -0.000 0.000 0.572 907 C N 0.430 119.711 119.300 -0.032 0.000 2.480 907 C HA 0.039 4.499 4.460 0.000 0.000 0.304 907 C C 2.868 177.848 174.990 -0.016 0.000 1.399 907 C CA 1.417 60.419 59.018 -0.025 0.000 1.900 907 C CB -1.086 26.634 27.740 -0.033 0.000 2.194 907 C HN 0.562 8.792 8.230 -0.000 0.000 0.550 908 T N 1.071 115.616 114.554 -0.015 0.000 2.777 908 T HA 0.045 4.395 4.350 0.000 0.000 0.266 908 T C 1.006 175.704 174.700 -0.004 0.000 1.040 908 T CA 1.538 63.633 62.100 -0.009 0.000 1.141 908 T CB -0.105 68.759 68.868 -0.007 0.000 0.868 908 T HN 0.588 8.828 8.240 -0.000 0.000 0.444 909 S N -0.230 115.468 115.700 -0.002 0.000 2.795 909 S HA 0.685 5.156 4.470 0.000 0.000 0.308 909 S C -0.762 173.840 174.600 0.004 0.000 1.098 909 S CA -0.751 57.452 58.200 0.003 0.000 0.934 909 S CB 0.977 64.183 63.200 0.009 0.000 1.300 909 S HN 0.056 8.366 8.310 -0.000 0.000 0.566 910 I N 1.434 122.010 120.570 0.009 0.000 2.404 910 I HA 0.442 4.612 4.170 0.000 0.000 0.293 910 I C 0.014 176.143 176.117 0.021 0.000 0.992 910 I CA -0.296 61.011 61.300 0.012 0.000 1.149 910 I CB 0.984 38.991 38.000 0.011 0.000 1.315 910 I HN 0.842 9.052 8.210 -0.000 0.000 0.446 911 c N 2.965 121.580 118.600 0.026 0.000 2.595 911 c HA 0.951 5.521 4.570 0.000 0.000 0.338 911 c C 0.478 174.599 174.090 0.052 0.000 1.219 911 c CA -0.675 55.681 56.329 0.044 0.000 1.811 911 c CB 1.076 43.615 42.510 0.048 0.000 2.313 911 c HN 0.843 9.073 8.230 -0.000 0.000 0.499 912 S N 0.778 116.524 115.700 0.077 0.000 2.713 912 S HA 0.480 4.950 4.470 0.000 0.000 0.283 912 S C 0.603 175.264 174.600 0.102 0.000 1.161 912 S CA -0.486 57.765 58.200 0.085 0.000 0.999 912 S CB 0.987 64.247 63.200 0.101 0.000 1.039 912 S HN 1.207 9.517 8.310 -0.000 0.000 0.548 913 L N 0.676 121.957 121.223 0.097 0.000 2.042 913 L HA -0.016 4.324 4.340 0.000 0.000 0.210 913 L C 2.149 179.085 176.870 0.110 0.000 1.076 913 L CA 1.893 56.785 54.840 0.086 0.000 0.749 913 L CB -1.452 40.651 42.059 0.074 0.000 0.893 913 L HN 0.891 9.121 8.230 -0.000 0.000 0.432 914 Y N 0.184 120.501 120.300 0.027 0.000 2.114 914 Y HA -0.356 4.194 4.550 -0.000 0.000 0.282 914 Y C 2.635 178.559 175.900 0.040 0.000 1.165 914 Y CA 2.397 60.513 58.100 0.026 0.000 1.148 914 Y CB -0.201 38.270 38.460 0.018 0.000 0.972 914 Y HN 0.384 8.664 8.280 -0.000 0.000 0.504 915 Q N -0.751 119.173 119.800 0.207 0.000 2.050 915 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 915 Q C 2.222 178.305 176.000 0.137 0.000 0.980 915 Q CA 1.629 57.527 55.803 0.158 0.000 0.840 915 Q CB -0.414 28.431 28.738 0.179 0.000 0.898 915 Q HN 0.462 8.732 8.270 -0.000 0.000 0.424 916 L N 1.413 122.705 121.223 0.115 0.000 2.042 916 L HA -0.218 4.122 4.340 0.000 0.000 0.210 916 L C 1.732 178.668 176.870 0.110 0.000 1.076 916 L CA 1.864 56.775 54.840 0.118 0.000 0.749 916 L CB -0.310 41.784 42.059 0.059 0.000 0.893 916 L HN 0.180 8.410 8.230 -0.000 0.000 0.432 917 E N -1.073 119.130 120.200 0.005 0.000 2.338 917 E HA -0.214 4.136 4.350 0.000 0.000 0.197 917 E C 1.834 178.367 176.600 -0.111 0.000 1.007 917 E CA 0.747 57.113 56.400 -0.057 0.000 0.849 917 E CB -0.281 29.348 29.700 -0.120 0.000 0.774 917 E HN 0.613 8.973 8.360 -0.000 0.000 0.506 918 N N -0.364 118.248 118.700 -0.146 0.000 2.381 918 N HA -0.144 4.596 4.740 0.000 0.000 0.182 918 N C 0.597 175.888 175.510 -0.364 0.000 1.025 918 N CA 0.555 53.437 53.050 -0.281 0.000 0.888 918 N CB 0.138 38.437 38.487 -0.313 0.000 0.965 918 N HN 0.195 8.575 8.380 -0.000 0.000 0.438 919 Y N -0.090 120.170 120.300 -0.067 0.000 2.468 919 Y HA 0.223 4.773 4.550 0.000 0.000 0.268 919 Y C 0.662 176.538 175.900 -0.040 0.000 1.177 919 Y CA -0.588 57.486 58.100 -0.044 0.000 1.265 919 Y CB -0.024 38.418 38.460 -0.031 0.000 1.103 919 Y HN 0.055 8.335 8.280 -0.000 0.000 0.522 920 C N 1.009 120.323 119.300 0.024 0.000 2.534 920 C HA 0.112 4.572 4.460 0.000 0.000 0.385 920 C C 1.087 176.066 174.990 -0.018 0.000 1.264 920 C CA -0.857 58.166 59.018 0.009 0.000 2.342 920 C CB -0.088 27.645 27.740 -0.011 0.000 2.564 920 C HN 0.510 8.740 8.230 -0.000 0.000 0.603 921 N N 0.000 118.695 118.700 -0.008 0.000 1.763 921 N HA 0.000 4.740 4.740 0.000 0.000 0.220 921 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 921 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 921 N HN 0.000 8.380 8.380 -0.000 0.000 0.667