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_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 0.000 0.000 0.244 1 G C 0.000 174.930 174.900 0.049 0.000 0.946 1 G CA 0.000 45.133 45.100 0.055 0.000 0.502 2 I N 0.072 120.628 120.570 -0.022 0.000 2.252 2 I HA -0.088 4.082 4.170 0.000 0.000 0.245 2 I C 2.396 178.425 176.117 -0.147 0.000 1.102 2 I CA 1.336 62.502 61.300 -0.224 0.000 1.385 2 I CB 0.226 37.905 38.000 -0.535 0.000 1.064 2 I HN 0.065 nan 8.210 nan 0.000 0.414 3 V N 1.953 121.810 119.914 -0.095 0.000 2.295 3 V HA -0.226 3.894 4.120 0.000 0.000 0.246 3 V C 2.544 178.621 176.094 -0.029 0.000 1.049 3 V CA 2.133 64.397 62.300 -0.061 0.000 1.024 3 V CB -0.903 30.892 31.823 -0.047 0.000 0.648 3 V HN 0.521 nan 8.190 nan 0.000 0.447 4 E N -0.169 120.024 120.200 -0.011 0.000 2.107 4 E HA -0.248 4.102 4.350 0.000 0.000 0.191 4 E C 2.089 178.697 176.600 0.012 0.000 0.982 4 E CA 1.024 57.426 56.400 0.004 0.000 0.809 4 E CB -0.352 29.354 29.700 0.010 0.000 0.756 4 E HN 0.557 nan 8.360 nan 0.000 0.459 5 Q N 0.290 120.105 119.800 0.024 0.000 2.016 5 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 5 Q C 1.891 177.906 176.000 0.025 0.000 0.978 5 Q CA 1.860 57.691 55.803 0.047 0.000 0.833 5 Q CB -0.085 28.715 28.738 0.104 0.000 0.895 5 Q HN 0.317 nan 8.270 nan 0.000 0.427 6 c N -1.300 117.293 118.600 -0.011 0.000 2.791 6 c HA 0.253 4.823 4.570 0.000 0.000 0.270 6 c C 1.537 175.615 174.090 -0.019 0.000 1.257 6 c CA -0.617 55.703 56.329 -0.016 0.000 1.699 6 c CB -0.783 41.701 42.510 -0.043 0.000 1.904 6 c HN 0.565 nan 8.230 nan 0.000 0.603 7 C N 0.859 120.148 119.300 -0.019 0.000 3.070 7 C HA 0.072 4.532 4.460 0.000 0.000 0.280 7 C C 2.498 177.485 174.990 -0.007 0.000 1.264 7 C CA 0.739 59.747 59.018 -0.016 0.000 1.690 7 C CB -1.400 26.326 27.740 -0.022 0.000 2.049 7 C HN 0.784 nan 8.230 nan 0.000 0.636 8 T N -1.630 112.923 114.554 -0.001 0.000 3.037 8 T HA 0.143 4.493 4.350 0.000 0.000 0.252 8 T C 0.583 175.286 174.700 0.006 0.000 1.073 8 T CA 0.694 62.795 62.100 0.003 0.000 1.091 8 T CB 0.007 68.878 68.868 0.005 0.000 0.935 8 T HN 0.491 nan 8.240 nan 0.000 0.488 9 S N 0.548 116.253 115.700 0.009 0.000 2.579 9 S HA 0.656 5.126 4.470 0.000 0.000 0.272 9 S C -0.816 173.793 174.600 0.015 0.000 1.141 9 S CA -1.232 56.975 58.200 0.012 0.000 0.843 9 S CB 1.217 64.427 63.200 0.016 0.000 1.122 9 S HN 0.263 nan 8.310 nan 0.000 0.468 10 I N 1.486 122.065 120.570 0.016 0.000 2.588 10 I HA 0.188 4.358 4.170 0.000 0.000 0.283 10 I C 0.159 176.296 176.117 0.033 0.000 1.119 10 I CA -0.466 60.846 61.300 0.021 0.000 1.419 10 I CB 0.114 38.126 38.000 0.019 0.000 1.394 10 I HN 0.653 nan 8.210 nan 0.000 0.562 11 c N 4.855 123.479 118.600 0.040 0.000 2.365 11 c HA 0.409 4.979 4.570 0.000 0.000 0.351 11 c C 0.940 175.076 174.090 0.077 0.000 1.240 11 c CA -0.532 55.836 56.329 0.064 0.000 2.062 11 c CB 0.952 43.504 42.510 0.071 0.000 2.387 11 c HN 0.898 nan 8.230 nan 0.000 0.537 12 S N 2.060 117.829 115.700 0.114 0.000 2.646 12 S HA 0.429 4.899 4.470 0.000 0.000 0.276 12 S C 0.733 175.446 174.600 0.188 0.000 1.222 12 S CA -0.590 57.713 58.200 0.172 0.000 1.014 12 S CB 0.540 63.878 63.200 0.231 0.000 0.991 12 S HN 0.481 nan 8.310 nan 0.000 0.533 13 L N 0.865 122.217 121.223 0.215 0.000 2.079 13 L HA -0.049 4.291 4.340 0.000 0.000 0.210 13 L C 2.126 178.929 176.870 -0.112 0.000 1.081 13 L CA 1.846 56.671 54.840 -0.024 0.000 0.752 13 L CB -1.385 40.613 42.059 -0.102 0.000 0.896 13 L HN 0.811 nan 8.230 nan 0.000 0.433 14 Y N -0.452 119.865 120.300 0.029 0.000 2.163 14 Y HA -0.216 4.333 4.550 -0.000 0.000 0.288 14 Y C 2.579 178.500 175.900 0.036 0.000 1.136 14 Y CA 0.967 59.082 58.100 0.026 0.000 1.147 14 Y CB -1.212 37.257 38.460 0.015 0.000 0.987 14 Y HN 0.310 nan 8.280 nan 0.000 0.509 15 Q N 0.056 119.984 119.800 0.213 0.000 2.170 15 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 15 Q C 2.175 178.274 176.000 0.166 0.000 0.976 15 Q CA 1.292 57.186 55.803 0.151 0.000 0.858 15 Q CB -0.448 28.381 28.738 0.152 0.000 0.907 15 Q HN 0.505 nan 8.270 nan 0.000 0.433 16 L N 1.047 122.358 121.223 0.147 0.000 2.131 16 L HA -0.182 4.158 4.340 0.000 0.000 0.210 16 L C 1.994 178.947 176.870 0.139 0.000 1.092 16 L CA 1.135 56.075 54.840 0.168 0.000 0.759 16 L CB -0.433 41.669 42.059 0.072 0.000 0.903 16 L HN 0.328 nan 8.230 nan 0.000 0.435 17 E N 0.045 120.266 120.200 0.036 0.000 2.396 17 E HA -0.191 4.159 4.350 0.000 0.000 0.200 17 E C 1.379 177.977 176.600 -0.003 0.000 1.023 17 E CA 0.579 56.977 56.400 -0.002 0.000 0.857 17 E CB -0.126 29.546 29.700 -0.047 0.000 0.775 17 E HN 0.543 nan 8.360 nan 0.000 0.525 18 N N -0.049 118.635 118.700 -0.027 0.000 2.494 18 N HA -0.083 4.657 4.740 0.000 0.000 0.182 18 N C 0.516 175.883 175.510 -0.238 0.000 1.076 18 N CA 0.792 53.736 53.050 -0.178 0.000 0.908 18 N CB 0.073 38.402 38.487 -0.263 0.000 0.967 18 N HN 0.336 nan 8.380 nan 0.000 0.449 19 Y N -0.343 119.953 120.300 -0.007 0.000 2.524 19 Y HA 0.268 4.818 4.550 0.000 0.000 0.266 19 Y C 0.796 176.690 175.900 -0.010 0.000 1.180 19 Y CA -0.771 57.325 58.100 -0.006 0.000 1.244 19 Y CB -0.021 38.436 38.460 -0.005 0.000 1.125 19 Y HN -0.100 nan 8.280 nan 0.000 0.524 20 C N 0.927 120.276 119.300 0.082 0.000 2.422 20 C HA 0.255 4.715 4.460 0.000 0.000 0.364 20 C C 0.856 175.860 174.990 0.023 0.000 1.251 20 C CA -0.901 58.143 59.018 0.043 0.000 2.441 20 C CB 0.288 28.038 27.740 0.017 0.000 2.393 20 C HN 0.376 nan 8.230 nan 0.000 0.606 21 N N 0.000 118.710 118.700 0.016 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.055 53.050 0.008 0.000 0.885 21 N CB 0.000 38.492 38.487 0.008 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667