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 1qiy_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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 2 I N -0.000 120.499 120.570 -0.119 0.000 2.394 2 I HA -0.049 4.121 4.170 0.001 0.000 0.251 2 I C 2.467 178.497 176.117 -0.144 0.000 1.136 2 I CA 1.805 62.939 61.300 -0.277 0.000 1.425 2 I CB 0.082 37.633 38.000 -0.748 0.000 1.079 2 I HN 0.319 nan 8.210 nan 0.000 0.425 3 V N 1.140 120.991 119.914 -0.104 0.000 2.307 3 V HA -0.271 3.850 4.120 0.001 0.000 0.245 3 V C 2.170 178.245 176.094 -0.032 0.000 1.045 3 V CA 2.320 64.582 62.300 -0.064 0.000 1.024 3 V CB -0.460 31.332 31.823 -0.051 0.000 0.651 3 V HN 0.515 nan 8.190 nan 0.000 0.449 4 E N -0.369 119.820 120.200 -0.019 0.000 2.150 4 E HA -0.287 4.063 4.350 0.001 0.000 0.193 4 E C 2.159 178.764 176.600 0.008 0.000 0.985 4 E CA 1.535 57.934 56.400 -0.002 0.000 0.814 4 E CB -0.095 29.608 29.700 0.006 0.000 0.752 4 E HN 0.817 nan 8.360 nan 0.000 0.466 5 Q N -0.046 119.764 119.800 0.017 0.000 2.163 5 Q HA -0.058 4.282 4.340 0.001 0.000 0.198 5 Q C 1.522 177.539 176.000 0.029 0.000 0.954 5 Q CA 1.249 57.073 55.803 0.035 0.000 0.851 5 Q CB 0.220 29.003 28.738 0.075 0.000 0.928 5 Q HN 0.241 nan 8.270 nan 0.000 0.459 6 c N -0.503 118.099 118.600 0.004 0.000 2.906 6 c HA 0.327 4.897 4.570 0.001 0.000 0.274 6 c C 1.610 175.695 174.090 -0.009 0.000 1.257 6 c CA -0.606 55.724 56.329 0.001 0.000 1.695 6 c CB -0.552 41.947 42.510 -0.019 0.000 1.958 6 c HN 0.639 nan 8.230 nan 0.000 0.619 7 C N 0.886 120.178 119.300 -0.013 0.000 3.070 7 C HA 0.077 4.538 4.460 0.001 0.000 0.280 7 C C 2.529 177.517 174.990 -0.003 0.000 1.264 7 C CA 0.883 59.894 59.018 -0.012 0.000 1.690 7 C CB -1.366 26.362 27.740 -0.019 0.000 2.049 7 C HN 0.785 nan 8.230 nan 0.000 0.636 8 T N -1.981 112.574 114.554 0.002 0.000 3.014 8 T HA 0.172 4.522 4.350 0.001 0.000 0.250 8 T C 0.497 175.203 174.700 0.010 0.000 1.060 8 T CA 0.693 62.796 62.100 0.006 0.000 1.040 8 T CB 0.035 68.908 68.868 0.007 0.000 0.971 8 T HN 0.480 nan 8.240 nan 0.000 0.497 9 S N 0.071 115.779 115.700 0.013 0.000 2.547 9 S HA 0.600 5.070 4.470 0.001 0.000 0.270 9 S C -1.027 173.586 174.600 0.021 0.000 1.150 9 S CA -1.145 57.066 58.200 0.017 0.000 0.850 9 S CB 0.722 63.935 63.200 0.022 0.000 1.118 9 S HN 0.248 nan 8.310 nan 0.000 0.461 10 I N 2.118 122.701 120.570 0.022 0.000 2.574 10 I HA 0.122 4.292 4.170 0.001 0.000 0.291 10 I C 0.224 176.364 176.117 0.039 0.000 1.131 10 I CA -0.156 61.159 61.300 0.025 0.000 1.352 10 I CB -0.527 37.486 38.000 0.022 0.000 1.431 10 I HN 0.609 nan 8.210 nan 0.000 0.543 11 c N 5.338 123.965 118.600 0.046 0.000 2.644 11 c HA 0.279 4.849 4.570 0.001 0.000 0.417 11 c C 1.199 175.333 174.090 0.073 0.000 1.304 11 c CA -0.526 55.845 56.329 0.071 0.000 2.035 11 c CB 0.007 42.567 42.510 0.084 0.000 2.673 11 c HN 0.862 nan 8.230 nan 0.000 0.602 12 S N 3.076 118.835 115.700 0.098 0.000 2.707 12 S HA 0.438 4.908 4.470 0.001 0.000 0.276 12 S C 0.970 175.639 174.600 0.114 0.000 1.179 12 S CA -0.692 57.566 58.200 0.097 0.000 0.992 12 S CB 0.352 63.614 63.200 0.104 0.000 1.030 12 S HN 0.608 nan 8.310 nan 0.000 0.554 13 L N -0.207 121.077 121.223 0.103 0.000 2.042 13 L HA -0.105 4.235 4.340 0.001 0.000 0.210 13 L C 2.503 179.442 176.870 0.115 0.000 1.076 13 L CA 2.034 56.930 54.840 0.093 0.000 0.749 13 L CB -0.872 41.234 42.059 0.077 0.000 0.893 13 L HN 0.871 nan 8.230 nan 0.000 0.432 14 Y N 1.029 121.341 120.300 0.021 0.000 2.165 14 Y HA -0.299 4.251 4.550 0.000 0.000 0.286 14 Y C 2.700 178.611 175.900 0.018 0.000 1.155 14 Y CA 1.722 59.830 58.100 0.013 0.000 1.164 14 Y CB -0.224 38.240 38.460 0.007 0.000 0.978 14 Y HN 0.199 nan 8.280 nan 0.000 0.513 15 Q N -0.044 119.846 119.800 0.151 0.000 2.167 15 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 15 Q C 2.250 178.266 176.000 0.027 0.000 0.970 15 Q CA 1.743 57.570 55.803 0.040 0.000 0.855 15 Q CB -0.178 28.654 28.738 0.156 0.000 0.911 15 Q HN 0.534 nan 8.270 nan 0.000 0.438 16 L N 0.363 121.635 121.223 0.081 0.000 2.156 16 L HA -0.118 4.222 4.340 0.001 0.000 0.208 16 L C 2.241 179.165 176.870 0.091 0.000 1.095 16 L CA 0.738 55.672 54.840 0.156 0.000 0.770 16 L CB -0.226 41.893 42.059 0.099 0.000 0.914 16 L HN 0.228 nan 8.230 nan 0.000 0.439 17 E N 0.635 120.812 120.200 -0.038 0.000 2.331 17 E HA -0.274 4.076 4.350 0.001 0.000 0.199 17 E C 1.804 178.315 176.600 -0.147 0.000 1.008 17 E CA 0.897 57.246 56.400 -0.084 0.000 0.843 17 E CB -0.069 29.562 29.700 -0.116 0.000 0.761 17 E HN 0.474 nan 8.360 nan 0.000 0.507 18 N N -1.023 117.524 118.700 -0.255 0.000 2.459 18 N HA -0.139 4.601 4.740 0.001 0.000 0.181 18 N C 0.411 175.643 175.510 -0.464 0.000 1.046 18 N CA 0.449 53.254 53.050 -0.409 0.000 0.904 18 N CB 0.140 38.271 38.487 -0.594 0.000 0.964 18 N HN 0.208 nan 8.380 nan 0.000 0.444 19 Y N -0.254 120.005 120.300 -0.067 0.000 2.555 19 Y HA 0.309 4.860 4.550 0.001 0.000 0.259 19 Y C 0.141 176.019 175.900 -0.037 0.000 1.179 19 Y CA -0.777 57.296 58.100 -0.044 0.000 1.230 19 Y CB 0.061 38.500 38.460 -0.035 0.000 1.146 19 Y HN 0.060 nan 8.280 nan 0.000 0.526 20 C N 3.546 122.874 119.300 0.048 0.000 2.464 20 C HA 0.170 4.631 4.460 0.001 0.000 0.370 20 C C 0.922 175.913 174.990 0.002 0.000 1.267 20 C CA -1.222 57.811 59.018 0.024 0.000 1.781 20 C CB -1.618 26.123 27.740 0.002 0.000 2.431 20 C HN 0.548 nan 8.230 nan 0.000 0.556 21 N N 0.000 118.706 118.700 0.011 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.050 53.050 0.000 0.000 0.885 21 N CB 0.000 38.491 38.487 0.006 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667