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 1kzv_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 4.424 4.527 -0.172 0.000 0.279 34 F C 0.000 175.594 175.800 -0.343 0.000 0.967 34 F CA 0.000 57.894 58.000 -0.177 0.000 1.383 34 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 35 P HA -0.147 3.282 4.420 -1.651 0.000 0.223 35 P C 0.942 177.843 177.300 -0.664 0.000 1.144 35 P CA 1.643 64.146 63.100 -0.996 0.000 0.783 35 P CB 0.248 31.439 31.700 -0.847 0.000 0.771 36 R N -0.605 119.793 120.500 -0.169 0.000 2.152 36 R HA -0.172 4.164 4.340 -0.007 0.000 0.232 36 R C 2.034 178.447 176.300 0.188 0.000 1.117 36 R CA 1.715 57.830 56.100 0.026 0.000 0.981 36 R CB -1.279 29.106 30.300 0.141 0.000 0.870 36 R HN 0.368 8.558 8.270 -0.028 0.063 0.451 37 I N -0.380 120.281 120.570 0.151 0.000 2.502 37 I HA -0.438 3.984 4.170 0.420 0.000 0.258 37 I C 1.324 177.713 176.117 0.455 0.000 1.172 37 I CA 3.453 64.938 61.300 0.309 0.000 1.430 37 I CB -0.558 37.543 38.000 0.169 0.000 1.086 37 I HN -0.029 8.041 8.210 -0.002 0.139 0.440 38 W N -2.410 118.974 121.300 0.141 0.000 2.418 38 W HA -0.200 4.505 4.660 0.076 0.000 0.292 38 W C 1.971 178.527 176.519 0.061 0.000 1.213 38 W CA 1.404 58.798 57.345 0.083 0.000 1.283 38 W CB -0.949 28.543 29.460 0.054 0.000 1.119 38 W HN -0.397 7.658 8.180 0.068 0.166 0.542 39 L N -2.401 118.971 121.223 0.249 0.000 2.156 39 L HA -0.391 4.002 4.340 0.089 0.000 0.208 39 L C 2.545 179.418 176.870 0.006 0.000 1.095 39 L CA 2.843 57.720 54.840 0.063 0.000 0.770 39 L CB -0.738 41.285 42.059 -0.061 0.000 0.914 39 L HN -0.109 8.147 8.230 0.234 0.114 0.439 40 H N -1.092 118.048 119.070 0.117 0.000 2.421 40 H HA -0.269 4.334 4.556 0.077 0.000 0.298 40 H C 2.515 177.900 175.328 0.096 0.000 1.087 40 H CA 3.780 59.882 56.048 0.091 0.000 1.330 40 H CB -0.554 29.256 29.762 0.080 0.000 1.388 40 H HN -0.404 7.973 8.280 0.188 0.016 0.526 41 N N -0.363 118.471 118.700 0.224 0.000 2.205 41 N HA -0.217 4.606 4.740 0.137 0.000 0.186 41 N C 2.205 177.789 175.510 0.124 0.000 1.015 41 N CA 2.265 55.405 53.050 0.150 0.000 0.862 41 N CB -0.590 37.975 38.487 0.130 0.000 0.986 41 N HN -0.547 7.870 8.380 0.262 0.121 0.429 42 L N -1.976 119.314 121.223 0.111 0.000 2.131 42 L HA -0.257 4.140 4.340 0.095 0.000 0.210 42 L C 1.990 178.956 176.870 0.159 0.000 1.092 42 L CA 2.313 57.217 54.840 0.105 0.000 0.759 42 L CB -0.714 41.381 42.059 0.060 0.000 0.903 42 L HN -0.240 7.924 8.230 0.109 0.131 0.435 43 G N -1.787 107.099 108.800 0.142 0.000 2.475 43 G HA2 -0.382 3.673 3.960 0.160 0.000 0.220 43 G HA3 -0.382 3.667 3.960 0.148 0.000 0.220 43 G C 1.497 176.512 174.900 0.191 0.000 1.125 43 G CA 1.935 47.131 45.100 0.160 0.000 0.755 43 G HN -0.137 8.096 8.290 0.125 0.133 0.565 44 Q N 0.029 119.930 119.800 0.167 0.000 2.226 44 Q HA -0.258 4.163 4.340 0.135 0.000 0.204 44 Q C 2.690 178.833 176.000 0.238 0.000 0.975 44 Q CA 2.118 58.014 55.803 0.155 0.000 0.866 44 Q CB -0.801 27.987 28.738 0.083 0.000 0.915 44 Q HN -0.448 7.791 8.270 0.147 0.119 0.440 45 H N 1.749 120.900 119.070 0.135 0.000 2.387 45 H HA -0.195 4.436 4.556 0.125 0.000 0.299 45 H C 2.126 177.555 175.328 0.169 0.000 1.090 45 H CA 3.158 59.284 56.048 0.130 0.000 1.332 45 H CB 0.045 29.858 29.762 0.085 0.000 1.386 45 H HN 0.235 8.532 8.280 0.304 0.165 0.516 46 I N -0.804 119.872 120.570 0.177 0.000 2.700 46 I HA -0.429 3.732 4.170 -0.014 0.000 0.261 46 I C 0.151 176.474 176.117 0.344 0.000 1.219 46 I CA 1.350 62.742 61.300 0.154 0.000 1.463 46 I CB -0.471 37.680 38.000 0.252 0.000 1.092 46 I HN -0.490 7.783 8.210 0.265 0.096 0.452 47 Y N 0.374 120.811 120.300 0.227 0.000 2.352 47 Y HA -0.494 4.282 4.550 0.377 0.000 0.292 47 Y C 1.269 177.312 175.900 0.238 0.000 1.136 47 Y CA 3.641 61.905 58.100 0.273 0.000 1.227 47 Y CB 0.049 38.561 38.460 0.086 0.000 0.991 47 Y HN -0.387 7.938 8.280 0.385 0.186 0.545 48 E N -3.113 117.178 120.200 0.151 0.000 2.208 48 E HA -0.250 4.137 4.350 0.062 0.000 0.193 48 E C 1.590 178.130 176.600 -0.099 0.000 0.988 48 E CA 2.322 58.727 56.400 0.009 0.000 0.828 48 E CB -0.263 29.397 29.700 -0.066 0.000 0.763 48 E HN -0.440 7.869 8.360 0.135 0.132 0.478 49 T N -2.964 111.484 114.554 -0.176 0.000 2.867 49 T HA -0.253 3.966 4.350 -0.219 0.000 0.268 49 T C 1.275 175.772 174.700 -0.339 0.000 1.057 49 T CA 2.692 64.615 62.100 -0.295 0.000 1.136 49 T CB 0.085 68.698 68.868 -0.424 0.000 0.874 49 T HN -0.692 7.333 8.240 -0.151 0.125 0.466 50 Y N 0.807 120.985 120.300 -0.203 0.000 2.293 50 Y HA -0.208 4.252 4.550 -0.150 0.000 0.291 50 Y C 0.452 176.232 175.900 -0.199 0.000 1.137 50 Y CA 0.825 58.797 58.100 -0.213 0.000 1.202 50 Y CB 0.120 38.386 38.460 -0.324 0.000 0.990 50 Y HN -0.648 7.556 8.280 -0.101 0.016 0.537 51 G N 0.000 108.757 108.800 -0.072 0.000 0.000 51 G HA2 0.000 nan 3.960 nan 0.000 0.000 51 G HA3 0.000 3.918 3.960 -0.070 0.000 0.000 51 G CA 0.000 45.061 45.100 -0.065 0.000 0.000 51 G HN 0.000 8.118 8.290 -0.097 0.114 0.000