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 7ins_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.940 174.900 0.066 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 I N 1.879 122.406 120.570 -0.073 0.000 2.315 2 I HA 0.084 4.254 4.170 -0.000 0.000 0.248 2 I C 2.763 178.771 176.117 -0.181 0.000 1.117 2 I CA 1.075 62.166 61.300 -0.349 0.000 1.404 2 I CB -0.256 37.308 38.000 -0.726 0.000 1.071 2 I HN 0.112 nan 8.210 nan 0.000 0.419 3 V N 1.405 121.253 119.914 -0.109 0.000 2.244 3 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 3 V C 2.617 178.687 176.094 -0.041 0.000 1.042 3 V CA 2.063 64.321 62.300 -0.069 0.000 1.006 3 V CB -0.807 30.983 31.823 -0.055 0.000 0.641 3 V HN 0.521 nan 8.190 nan 0.000 0.446 4 E N 0.516 120.703 120.200 -0.022 0.000 2.110 4 E HA -0.331 4.019 4.350 -0.000 0.000 0.193 4 E C 2.171 178.771 176.600 -0.000 0.000 0.988 4 E CA 2.190 58.587 56.400 -0.006 0.000 0.804 4 E CB -0.209 29.495 29.700 0.005 0.000 0.745 4 E HN 0.761 nan 8.360 nan 0.000 0.458 5 Q N -0.076 119.727 119.800 0.005 0.000 2.016 5 Q HA -0.107 4.232 4.340 -0.000 0.000 0.200 5 Q C 1.733 177.737 176.000 0.006 0.000 0.978 5 Q CA 2.198 58.017 55.803 0.026 0.000 0.833 5 Q CB -0.090 28.700 28.738 0.086 0.000 0.895 5 Q HN 0.399 nan 8.270 nan 0.000 0.427 6 c N -0.422 118.162 118.600 -0.026 0.000 2.906 6 c HA 0.332 4.902 4.570 -0.000 0.000 0.274 6 c C 1.694 175.764 174.090 -0.032 0.000 1.257 6 c CA -0.757 55.552 56.329 -0.033 0.000 1.695 6 c CB -0.756 41.712 42.510 -0.069 0.000 1.958 6 c HN 0.628 nan 8.230 nan 0.000 0.619 7 C N 1.247 120.529 119.300 -0.029 0.000 2.791 7 C HA 0.093 4.553 4.460 -0.000 0.000 0.270 7 C C 2.248 177.230 174.990 -0.014 0.000 1.257 7 C CA 0.770 59.774 59.018 -0.024 0.000 1.699 7 C CB -1.402 26.320 27.740 -0.031 0.000 1.904 7 C HN 0.784 nan 8.230 nan 0.000 0.603 8 T N -2.015 112.534 114.554 -0.009 0.000 3.138 8 T HA 0.099 4.448 4.350 -0.000 0.000 0.245 8 T C 0.651 175.351 174.700 -0.001 0.000 0.982 8 T CA 0.267 62.364 62.100 -0.004 0.000 1.134 8 T CB 0.013 68.879 68.868 -0.002 0.000 1.032 8 T HN 0.243 nan 8.240 nan 0.000 0.442 9 S N 1.248 116.949 115.700 0.001 0.000 2.541 9 S HA 0.593 5.063 4.470 -0.000 0.000 0.283 9 S C -0.165 174.438 174.600 0.005 0.000 1.196 9 S CA -0.692 57.511 58.200 0.005 0.000 1.062 9 S CB 0.820 64.025 63.200 0.008 0.000 1.009 9 S HN 0.278 nan 8.310 nan 0.000 0.502 10 I N 1.960 122.535 120.570 0.008 0.000 2.396 10 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 10 I C -0.172 175.957 176.117 0.020 0.000 1.056 10 I CA -0.343 60.963 61.300 0.011 0.000 1.365 10 I CB 0.236 38.244 38.000 0.013 0.000 1.407 10 I HN 0.467 nan 8.210 nan 0.000 0.509 11 c N 5.665 124.277 118.600 0.020 0.000 2.415 11 c HA 0.279 4.849 4.570 -0.000 0.000 0.369 11 c C 1.152 175.271 174.090 0.048 0.000 1.279 11 c CA -0.559 55.790 56.329 0.034 0.000 1.886 11 c CB 0.113 42.642 42.510 0.031 0.000 2.468 11 c HN 0.902 nan 8.230 nan 0.000 0.553 12 S N 3.433 119.176 115.700 0.071 0.000 2.634 12 S HA 0.312 4.782 4.470 -0.000 0.000 0.261 12 S C 0.966 175.632 174.600 0.110 0.000 1.271 12 S CA -0.524 57.736 58.200 0.099 0.000 0.985 12 S CB 0.292 63.585 63.200 0.154 0.000 0.968 12 S HN 0.591 nan 8.310 nan 0.000 0.568 13 L N 0.021 121.313 121.223 0.115 0.000 2.127 13 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 13 L C 2.434 179.409 176.870 0.174 0.000 1.089 13 L CA 1.688 56.596 54.840 0.113 0.000 0.757 13 L CB -0.860 41.248 42.059 0.082 0.000 0.899 13 L HN 0.912 nan 8.230 nan 0.000 0.434 14 Y N -0.082 120.236 120.300 0.031 0.000 2.457 14 Y HA -0.102 4.448 4.550 0.000 0.000 0.292 14 Y C 2.396 178.320 175.900 0.040 0.000 1.125 14 Y CA 0.910 59.028 58.100 0.030 0.000 1.254 14 Y CB -0.169 38.303 38.460 0.019 0.000 1.012 14 Y HN 0.127 nan 8.280 nan 0.000 0.555 15 Q N 0.129 119.902 119.800 -0.045 0.000 2.331 15 Q HA 0.060 4.400 4.340 -0.000 0.000 0.203 15 Q C 1.932 177.985 176.000 0.087 0.000 0.944 15 Q CA 0.816 56.564 55.803 -0.091 0.000 0.892 15 Q CB 0.056 28.789 28.738 -0.008 0.000 0.983 15 Q HN 0.581 nan 8.270 nan 0.000 0.482 16 L N -0.078 121.223 121.223 0.129 0.000 2.109 16 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 16 L C 1.961 178.953 176.870 0.202 0.000 1.086 16 L CA 1.003 55.957 54.840 0.191 0.000 0.760 16 L CB -0.207 41.913 42.059 0.102 0.000 0.910 16 L HN 0.228 nan 8.230 nan 0.000 0.437 17 E N 0.275 120.548 120.200 0.121 0.000 2.209 17 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 17 E C 1.741 178.368 176.600 0.045 0.000 0.993 17 E CA 0.839 57.292 56.400 0.090 0.000 0.819 17 E CB 0.049 29.803 29.700 0.089 0.000 0.745 17 E HN 0.409 nan 8.360 nan 0.000 0.477 18 N N -0.283 118.413 118.700 -0.008 0.000 2.272 18 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 18 N C 0.686 176.057 175.510 -0.232 0.000 1.014 18 N CA 1.048 53.990 53.050 -0.179 0.000 0.870 18 N CB -0.133 38.146 38.487 -0.347 0.000 0.975 18 N HN 0.343 nan 8.380 nan 0.000 0.433 19 Y N -0.423 119.868 120.300 -0.016 0.000 2.466 19 Y HA 0.270 4.820 4.550 -0.000 0.000 0.272 19 Y C 1.035 176.933 175.900 -0.004 0.000 1.169 19 Y CA -1.090 57.004 58.100 -0.010 0.000 1.285 19 Y CB -0.615 37.839 38.460 -0.011 0.000 1.078 19 Y HN -0.122 nan 8.280 nan 0.000 0.523 20 C N 1.465 120.827 119.300 0.104 0.000 2.727 20 C HA -0.016 4.444 4.460 -0.000 0.000 0.401 20 C C 1.309 176.323 174.990 0.040 0.000 1.294 20 C CA -0.527 58.529 59.018 0.065 0.000 2.134 20 C CB -0.555 27.215 27.740 0.051 0.000 2.724 20 C HN 0.534 nan 8.230 nan 0.000 0.677 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667