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 1kzt_1_A DATA FIRST_RESID 34 DATA SEQUENCE FPRIWLHNLG QHIYETYG 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 34 F HA 0.000 4.467 4.527 -0.101 0.000 0.279 34 F C 0.000 175.684 175.800 -0.194 0.000 0.967 34 F CA 0.000 57.924 58.000 -0.126 0.000 1.383 34 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 35 P HA -0.199 4.052 4.420 -0.282 0.000 0.222 35 P C 0.058 177.286 177.300 -0.119 0.000 1.142 35 P CA 1.664 64.662 63.100 -0.171 0.000 0.788 35 P CB 0.295 31.925 31.700 -0.116 0.000 0.767 36 R N -3.824 116.627 120.500 -0.081 0.000 2.139 36 R HA -0.263 3.914 4.340 -0.271 0.000 0.243 36 R C 1.540 177.790 176.300 -0.083 0.000 1.145 36 R CA 1.563 57.589 56.100 -0.122 0.000 0.976 36 R CB -0.308 29.962 30.300 -0.049 0.000 0.866 36 R HN -0.051 8.132 8.270 -0.049 0.058 0.449 37 I N -3.271 117.214 120.570 -0.143 0.000 2.616 37 I HA -0.070 4.063 4.170 -0.063 0.000 0.173 37 I C 1.112 177.126 176.117 -0.171 0.000 1.406 37 I CA 0.319 61.505 61.300 -0.190 0.000 0.646 37 I CB -0.231 37.545 38.000 -0.373 0.000 1.839 37 I HN -0.285 7.816 8.210 -0.143 0.024 1.097 38 W N -2.591 118.757 121.300 0.080 0.000 2.424 38 W HA -0.282 4.424 4.660 0.077 0.000 0.264 38 W C 0.132 176.699 176.519 0.081 0.000 1.229 38 W CA 1.874 59.263 57.345 0.073 0.000 1.208 38 W CB -1.198 28.289 29.460 0.045 0.000 1.127 38 W HN 0.129 8.232 8.180 -0.128 0.000 0.588 39 L N -0.764 120.061 121.223 -0.663 0.000 2.362 39 L HA -0.313 4.042 4.340 0.024 0.000 0.219 39 L C 0.977 177.821 176.870 -0.044 0.000 1.134 39 L CA 1.418 55.970 54.840 -0.479 0.000 0.807 39 L CB -0.648 40.814 42.059 -0.996 0.000 0.927 39 L HN -0.291 7.039 8.230 -1.406 0.056 0.447 40 H N 0.020 119.031 119.070 -0.099 0.000 2.372 40 H HA -0.167 4.364 4.556 -0.041 0.000 0.301 40 H C 1.306 176.661 175.328 0.045 0.000 1.065 40 H CA 4.442 60.473 56.048 -0.028 0.000 1.364 40 H CB 0.373 30.112 29.762 -0.039 0.000 1.406 40 H HN 0.432 8.557 8.280 0.040 0.178 0.521 41 N N -0.972 117.775 118.700 0.078 0.000 2.381 41 N HA -0.249 4.578 4.740 -0.040 -0.111 0.182 41 N C 1.985 177.531 175.510 0.061 0.000 1.025 41 N CA 2.392 55.468 53.050 0.043 0.000 0.888 41 N CB -1.167 37.403 38.487 0.138 0.000 0.965 41 N HN -0.604 7.895 8.380 0.198 0.000 0.438 42 L N -1.881 119.416 121.223 0.123 0.000 2.141 42 L HA -0.191 4.232 4.340 0.137 0.000 0.209 42 L C 1.821 178.766 176.870 0.124 0.000 1.094 42 L CA 2.046 56.975 54.840 0.149 0.000 0.763 42 L CB -0.544 41.654 42.059 0.231 0.000 0.908 42 L HN -0.732 7.563 8.230 0.167 0.035 0.437 43 G N -3.233 105.589 108.800 0.036 0.000 2.432 43 G HA2 -0.336 3.670 3.960 0.077 0.000 0.219 43 G HA3 -0.336 3.594 3.960 -0.050 0.000 0.219 43 G C 0.801 175.730 174.900 0.049 0.000 1.135 43 G CA 1.783 46.896 45.100 0.023 0.000 0.767 43 G HN -0.545 7.622 8.290 -0.016 0.113 0.550 44 Q N 0.096 119.901 119.800 0.009 0.000 2.170 44 Q HA -0.376 3.970 4.340 0.011 0.000 0.203 44 Q C 2.086 178.182 176.000 0.160 0.000 0.976 44 Q CA 2.844 58.674 55.803 0.044 0.000 0.858 44 Q CB -0.300 28.437 28.738 -0.002 0.000 0.907 44 Q HN -0.563 7.560 8.270 -0.046 0.119 0.433 45 H N 0.307 119.422 119.070 0.075 0.000 2.352 45 H HA -0.241 4.362 4.556 0.080 0.000 0.299 45 H C 1.990 177.388 175.328 0.117 0.000 1.097 45 H CA 3.482 59.582 56.048 0.086 0.000 1.311 45 H CB -0.159 29.642 29.762 0.065 0.000 1.377 45 H HN -0.599 7.705 8.280 0.248 0.125 0.504 46 I N -1.593 119.046 120.570 0.114 0.000 2.208 46 I HA -0.475 3.732 4.170 0.062 0.000 0.245 46 I C 1.625 177.853 176.117 0.186 0.000 1.097 46 I CA 3.791 65.172 61.300 0.135 0.000 1.363 46 I CB -0.361 37.765 38.000 0.211 0.000 1.051 46 I HN -0.803 7.535 8.210 0.212 0.000 0.413 47 Y N -0.632 119.705 120.300 0.062 0.000 2.114 47 Y HA -0.583 4.032 4.550 0.110 0.000 0.282 47 Y C 0.936 176.846 175.900 0.018 0.000 1.165 47 Y CA 3.786 61.924 58.100 0.063 0.000 1.148 47 Y CB -0.202 38.272 38.460 0.023 0.000 0.972 47 Y HN -0.546 7.903 8.280 0.288 0.003 0.504 48 E N -3.608 116.631 120.200 0.064 0.000 2.110 48 E HA -0.327 4.009 4.350 -0.023 0.000 0.193 48 E C 2.920 179.388 176.600 -0.220 0.000 0.988 48 E CA 2.858 59.216 56.400 -0.070 0.000 0.804 48 E CB -0.648 29.012 29.700 -0.067 0.000 0.745 48 E HN -0.465 7.975 8.360 0.135 0.002 0.458 49 T N 1.970 116.334 114.554 -0.318 0.000 2.788 49 T HA -0.271 3.825 4.350 -0.423 0.000 0.268 49 T C 0.934 175.255 174.700 -0.632 0.000 1.044 49 T CA 3.458 65.253 62.100 -0.508 0.000 1.139 49 T CB -0.016 68.473 68.868 -0.631 0.000 0.867 49 T HN -0.713 7.245 8.240 -0.292 0.107 0.454 50 Y N -2.472 117.706 120.300 -0.203 0.000 2.555 50 Y HA 0.153 4.612 4.550 -0.151 0.000 0.259 50 Y C -0.073 175.646 175.900 -0.301 0.000 1.179 50 Y CA -0.752 57.224 58.100 -0.206 0.000 1.230 50 Y CB 0.158 38.510 38.460 -0.181 0.000 1.146 50 Y HN -0.408 7.711 8.280 -0.099 0.101 0.526 51 G N 0.000 108.640 108.800 -0.266 0.000 0.000 51 G HA2 0.000 nan 3.960 nan 0.000 0.000 51 G HA3 0.000 3.727 3.960 -0.453 -0.039 0.000 51 G CA 0.000 44.897 45.100 -0.339 0.000 0.000 51 G HN 0.000 7.927 8.290 -0.257 0.209 0.000