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 1zni_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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.142 45.100 0.071 0.000 0.502 2 I N 0.376 120.849 120.570 -0.162 0.000 2.361 2 I HA -0.093 4.071 4.170 -0.008 0.000 0.251 2 I C 2.414 178.402 176.117 -0.215 0.000 1.133 2 I CA 1.300 62.325 61.300 -0.458 0.000 1.413 2 I CB -0.033 37.424 38.000 -0.904 0.000 1.073 2 I HN 0.189 nan 8.210 nan 0.000 0.424 3 V N 0.698 120.531 119.914 -0.135 0.000 2.427 3 V HA -0.216 3.899 4.120 -0.008 0.000 0.248 3 V C 2.460 178.526 176.094 -0.047 0.000 1.051 3 V CA 1.694 63.943 62.300 -0.083 0.000 1.048 3 V CB -0.614 31.172 31.823 -0.062 0.000 0.666 3 V HN 0.422 nan 8.190 nan 0.000 0.456 4 E N -0.292 119.893 120.200 -0.026 0.000 2.106 4 E HA -0.247 4.098 4.350 -0.008 0.000 0.192 4 E C 2.210 178.815 176.600 0.008 0.000 0.984 4 E CA 1.406 57.804 56.400 -0.003 0.000 0.806 4 E CB 0.076 29.783 29.700 0.012 0.000 0.750 4 E HN 0.729 nan 8.360 nan 0.000 0.458 5 Q N -0.862 118.947 119.800 0.015 0.000 2.163 5 Q HA -0.044 4.291 4.340 -0.008 0.000 0.198 5 Q C 1.319 177.333 176.000 0.025 0.000 0.954 5 Q CA 1.125 56.954 55.803 0.043 0.000 0.851 5 Q CB 0.307 29.111 28.738 0.110 0.000 0.928 5 Q HN 0.194 nan 8.270 nan 0.000 0.459 6 c N -0.514 118.080 118.600 -0.011 0.000 3.125 6 c HA 0.375 4.940 4.570 -0.008 0.000 0.284 6 c C 1.558 175.635 174.090 -0.023 0.000 1.386 6 c CA -0.790 55.530 56.329 -0.015 0.000 1.763 6 c CB -0.719 41.765 42.510 -0.044 0.000 2.377 6 c HN 0.633 nan 8.230 nan 0.000 0.620 7 C N 0.749 120.036 119.300 -0.023 0.000 2.609 7 C HA 0.022 4.477 4.460 -0.008 0.000 0.305 7 C C 2.781 177.765 174.990 -0.009 0.000 1.319 7 C CA 1.347 60.353 59.018 -0.020 0.000 1.793 7 C CB -1.124 26.601 27.740 -0.024 0.000 2.260 7 C HN 0.755 nan 8.230 nan 0.000 0.535 8 T N -1.003 113.549 114.554 -0.004 0.000 3.057 8 T HA 0.123 4.468 4.350 -0.008 0.000 0.254 8 T C 0.523 175.226 174.700 0.005 0.000 1.094 8 T CA 0.809 62.909 62.100 0.000 0.000 1.088 8 T CB -0.115 68.754 68.868 0.002 0.000 0.934 8 T HN 0.522 nan 8.240 nan 0.000 0.497 9 S N 0.136 115.840 115.700 0.007 0.000 2.588 9 S HA 0.714 5.179 4.470 -0.008 0.000 0.275 9 S C -0.798 173.811 174.600 0.015 0.000 1.130 9 S CA -1.213 56.995 58.200 0.012 0.000 0.855 9 S CB 1.204 64.414 63.200 0.017 0.000 1.116 9 S HN 0.303 nan 8.310 nan 0.000 0.472 10 I N 0.833 121.414 120.570 0.017 0.000 2.581 10 I HA 0.344 4.509 4.170 -0.008 0.000 0.288 10 I C -0.262 175.873 176.117 0.031 0.000 1.047 10 I CA -0.588 60.723 61.300 0.018 0.000 1.374 10 I CB 0.779 38.789 38.000 0.017 0.000 1.423 10 I HN 0.592 nan 8.210 nan 0.000 0.549 11 c N 4.357 122.976 118.600 0.031 0.000 2.303 11 c HA 0.425 4.990 4.570 -0.008 0.000 0.326 11 c C 0.836 174.953 174.090 0.046 0.000 1.285 11 c CA -0.639 55.721 56.329 0.052 0.000 1.675 11 c CB 0.616 43.163 42.510 0.063 0.000 2.289 11 c HN 0.925 nan 8.230 nan 0.000 0.512 12 S N 2.956 118.696 115.700 0.066 0.000 2.626 12 S HA 0.224 4.689 4.470 -0.008 0.000 0.257 12 S C 1.029 175.624 174.600 -0.008 0.000 1.288 12 S CA -0.499 57.737 58.200 0.059 0.000 0.980 12 S CB 0.274 63.572 63.200 0.162 0.000 0.975 12 S HN 0.771 nan 8.310 nan 0.000 0.577 13 L N -0.116 121.020 121.223 -0.145 0.000 2.131 13 L HA -0.031 4.304 4.340 -0.008 0.000 0.210 13 L C 1.920 178.602 176.870 -0.313 0.000 1.092 13 L CA 1.447 56.124 54.840 -0.272 0.000 0.759 13 L CB -0.467 41.309 42.059 -0.471 0.000 0.903 13 L HN 0.786 nan 8.230 nan 0.000 0.435 14 Y N 0.005 120.319 120.300 0.025 0.000 2.314 14 Y HA -0.170 4.378 4.550 -0.004 0.000 0.293 14 Y C 2.678 178.590 175.900 0.020 0.000 1.129 14 Y CA 1.286 59.396 58.100 0.017 0.000 1.201 14 Y CB -0.521 37.944 38.460 0.010 0.000 0.999 14 Y HN 0.295 nan 8.280 nan 0.000 0.541 15 Q N -0.276 119.607 119.800 0.137 0.000 2.123 15 Q HA -0.101 4.234 4.340 -0.008 0.000 0.199 15 Q C 2.043 178.125 176.000 0.137 0.000 0.966 15 Q CA 1.188 57.060 55.803 0.115 0.000 0.845 15 Q CB -0.201 28.613 28.738 0.126 0.000 0.907 15 Q HN 0.475 nan 8.270 nan 0.000 0.439 16 L N 0.566 121.860 121.223 0.120 0.000 2.395 16 L HA -0.093 4.242 4.340 -0.008 0.000 0.218 16 L C 1.761 178.723 176.870 0.154 0.000 1.130 16 L CA 0.578 55.536 54.840 0.198 0.000 0.826 16 L CB -0.108 41.997 42.059 0.076 0.000 0.941 16 L HN 0.228 nan 8.230 nan 0.000 0.451 17 E N 0.133 120.364 120.200 0.052 0.000 2.338 17 E HA -0.168 4.177 4.350 -0.008 0.000 0.197 17 E C 1.402 177.996 176.600 -0.011 0.000 1.007 17 E CA 0.421 56.835 56.400 0.024 0.000 0.849 17 E CB -0.049 29.656 29.700 0.008 0.000 0.774 17 E HN 0.496 nan 8.360 nan 0.000 0.506 18 N N 0.130 118.783 118.700 -0.078 0.000 2.364 18 N HA -0.149 4.586 4.740 -0.008 0.000 0.183 18 N C 0.798 176.085 175.510 -0.373 0.000 1.022 18 N CA 1.057 53.946 53.050 -0.268 0.000 0.883 18 N CB -0.103 38.134 38.487 -0.418 0.000 0.965 18 N HN 0.335 nan 8.380 nan 0.000 0.438 19 Y N -0.206 120.095 120.300 0.002 0.000 2.457 19 Y HA 0.247 4.795 4.550 -0.005 0.000 0.263 19 Y C 0.937 176.836 175.900 -0.003 0.000 1.164 19 Y CA -0.834 57.266 58.100 -0.000 0.000 1.274 19 Y CB -0.129 38.329 38.460 -0.003 0.000 1.097 19 Y HN -0.102 nan 8.280 nan 0.000 0.523 20 C N 1.121 120.477 119.300 0.094 0.000 2.656 20 C HA 0.082 4.537 4.460 -0.008 0.000 0.391 20 C C 1.081 176.091 174.990 0.035 0.000 1.300 20 C CA -0.893 58.160 59.018 0.058 0.000 2.302 20 C CB -0.398 27.361 27.740 0.033 0.000 2.655 20 C HN 0.482 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667