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 1uz9_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 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.147 45.100 0.078 0.000 0.502 2 I N 0.082 120.624 120.570 -0.047 0.000 2.439 2 I HA -0.041 4.130 4.170 0.001 0.000 0.251 2 I C 2.339 178.383 176.117 -0.121 0.000 1.139 2 I CA 1.024 62.200 61.300 -0.206 0.000 1.438 2 I CB 0.003 37.604 38.000 -0.664 0.000 1.085 2 I HN 0.233 nan 8.210 nan 0.000 0.427 3 V N 0.798 120.661 119.914 -0.085 0.000 2.323 3 V HA -0.272 3.848 4.120 0.001 0.000 0.244 3 V C 2.369 178.448 176.094 -0.026 0.000 1.041 3 V CA 2.167 64.434 62.300 -0.056 0.000 1.025 3 V CB -0.642 31.154 31.823 -0.045 0.000 0.656 3 V HN 0.483 nan 8.190 nan 0.000 0.451 4 E N -0.101 120.093 120.200 -0.011 0.000 2.085 4 E HA -0.341 4.010 4.350 0.001 0.000 0.194 4 E C 2.224 178.831 176.600 0.013 0.000 0.994 4 E CA 1.797 58.199 56.400 0.004 0.000 0.801 4 E CB -0.053 29.654 29.700 0.012 0.000 0.743 4 E HN 0.569 nan 8.360 nan 0.000 0.453 5 Q N -0.397 119.417 119.800 0.023 0.000 2.123 5 Q HA -0.063 4.277 4.340 0.001 0.000 0.199 5 Q C 1.390 177.409 176.000 0.031 0.000 0.966 5 Q CA 1.892 57.721 55.803 0.044 0.000 0.845 5 Q CB 0.001 28.794 28.738 0.093 0.000 0.907 5 Q HN 0.384 nan 8.270 nan 0.000 0.439 6 c N -1.764 116.840 118.600 0.007 0.000 3.491 6 c HA 0.377 4.948 4.570 0.001 0.000 0.298 6 c C 1.592 175.677 174.090 -0.009 0.000 1.424 6 c CA -0.574 55.756 56.329 0.001 0.000 1.772 6 c CB -0.463 42.036 42.510 -0.019 0.000 2.447 6 c HN 0.582 nan 8.230 nan 0.000 0.670 7 C N 0.410 119.703 119.300 -0.012 0.000 2.912 7 C HA 0.101 4.562 4.460 0.001 0.000 0.274 7 C C 2.371 177.359 174.990 -0.005 0.000 1.248 7 C CA 0.678 59.689 59.018 -0.012 0.000 1.694 7 C CB -1.116 26.612 27.740 -0.019 0.000 2.024 7 C HN 0.686 nan 8.230 nan 0.000 0.605 8 T N 0.515 115.069 114.554 0.001 0.000 3.087 8 T HA 0.061 4.411 4.350 0.001 0.000 0.237 8 T C 0.846 175.550 174.700 0.007 0.000 0.990 8 T CA 0.643 62.745 62.100 0.003 0.000 1.160 8 T CB 0.026 68.897 68.868 0.005 0.000 0.923 8 T HN 0.510 nan 8.240 nan 0.000 0.442 9 S N 1.212 116.919 115.700 0.011 0.000 2.565 9 S HA 0.655 5.126 4.470 0.001 0.000 0.290 9 S C -0.386 174.224 174.600 0.017 0.000 1.150 9 S CA -0.877 57.331 58.200 0.014 0.000 1.058 9 S CB 1.393 64.604 63.200 0.018 0.000 1.032 9 S HN 0.388 nan 8.310 nan 0.000 0.510 10 I N 1.179 121.760 120.570 0.018 0.000 2.634 10 I HA 0.252 4.423 4.170 0.001 0.000 0.284 10 I C -0.602 175.534 176.117 0.032 0.000 1.124 10 I CA -0.192 61.120 61.300 0.021 0.000 1.417 10 I CB 0.195 38.206 38.000 0.018 0.000 1.396 10 I HN 0.722 nan 8.210 nan 0.000 0.571 11 c N 6.009 124.631 118.600 0.037 0.000 2.376 11 c HA 0.522 5.092 4.570 0.001 0.000 0.335 11 c C 0.423 174.551 174.090 0.062 0.000 1.229 11 c CA -0.629 55.734 56.329 0.057 0.000 1.867 11 c CB 0.836 43.385 42.510 0.065 0.000 2.319 11 c HN 0.868 nan 8.230 nan 0.000 0.515 12 S N 2.946 118.696 115.700 0.083 0.000 2.603 12 S HA 0.310 4.780 4.470 0.001 0.000 0.268 12 S C 0.972 175.635 174.600 0.104 0.000 1.317 12 S CA -0.548 57.709 58.200 0.094 0.000 1.012 12 S CB 0.337 63.610 63.200 0.121 0.000 0.926 12 S HN 0.645 nan 8.310 nan 0.000 0.539 13 L N 0.272 121.553 121.223 0.097 0.000 2.187 13 L HA -0.105 4.236 4.340 0.001 0.000 0.213 13 L C 2.320 179.257 176.870 0.111 0.000 1.100 13 L CA 1.620 56.513 54.840 0.088 0.000 0.765 13 L CB -0.740 41.362 42.059 0.073 0.000 0.904 13 L HN 0.854 nan 8.230 nan 0.000 0.437 14 Y N 0.935 121.252 120.300 0.027 0.000 2.200 14 Y HA -0.272 4.278 4.550 0.000 0.000 0.290 14 Y C 2.758 178.674 175.900 0.027 0.000 1.137 14 Y CA 1.632 59.744 58.100 0.021 0.000 1.163 14 Y CB -0.150 38.317 38.460 0.013 0.000 0.988 14 Y HN 0.135 nan 8.280 nan 0.000 0.518 15 Q N -0.099 119.769 119.800 0.113 0.000 2.124 15 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 15 Q C 2.226 178.252 176.000 0.042 0.000 0.977 15 Q CA 1.856 57.684 55.803 0.042 0.000 0.850 15 Q CB -0.216 28.598 28.738 0.127 0.000 0.901 15 Q HN 0.539 nan 8.270 nan 0.000 0.429 16 L N 0.411 121.691 121.223 0.095 0.000 2.201 16 L HA -0.168 4.173 4.340 0.001 0.000 0.212 16 L C 1.987 178.928 176.870 0.119 0.000 1.105 16 L CA 0.869 55.820 54.840 0.184 0.000 0.775 16 L CB -0.350 41.770 42.059 0.101 0.000 0.913 16 L HN 0.255 nan 8.230 nan 0.000 0.440 17 E N 0.305 120.475 120.200 -0.051 0.000 2.267 17 E HA -0.210 4.140 4.350 0.001 0.000 0.197 17 E C 1.614 178.113 176.600 -0.168 0.000 0.998 17 E CA 0.801 57.130 56.400 -0.119 0.000 0.830 17 E CB -0.140 29.426 29.700 -0.224 0.000 0.751 17 E HN 0.546 nan 8.360 nan 0.000 0.491 18 N N 0.188 118.727 118.700 -0.268 0.000 2.272 18 N HA -0.163 4.578 4.740 0.001 0.000 0.185 18 N C 1.016 176.267 175.510 -0.432 0.000 1.014 18 N CA 1.099 53.901 53.050 -0.413 0.000 0.870 18 N CB -0.253 37.873 38.487 -0.603 0.000 0.975 18 N HN 0.375 nan 8.380 nan 0.000 0.433 19 Y N 0.069 120.330 120.300 -0.065 0.000 2.466 19 Y HA 0.218 4.768 4.550 0.000 0.000 0.272 19 Y C 0.980 176.857 175.900 -0.039 0.000 1.169 19 Y CA -0.762 57.312 58.100 -0.044 0.000 1.285 19 Y CB -0.211 38.228 38.460 -0.034 0.000 1.078 19 Y HN -0.108 nan 8.280 nan 0.000 0.523 20 C N 2.056 121.386 119.300 0.050 0.000 2.676 20 C HA 0.067 4.528 4.460 0.001 0.000 0.416 20 C C 0.966 175.957 174.990 0.002 0.000 1.299 20 C CA -1.007 58.024 59.018 0.021 0.000 2.048 20 C CB -0.336 27.401 27.740 -0.006 0.000 2.713 20 C HN 0.404 nan 8.230 nan 0.000 0.624 21 N N 0.000 118.704 118.700 0.006 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 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667