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 3kik_1_H DATA FIRST_RESID 5 DATA SEQUENCE GSTIDSISNG ILNNLLTTLI QDIVARET 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 5 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.900 174.900 -0.000 0.000 0.946 5 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 6 S N -1.191 114.509 115.700 -0.000 0.000 2.593 6 S HA 0.430 4.900 4.470 -0.000 0.000 0.236 6 S C 0.725 175.325 174.600 -0.000 0.000 0.991 6 S CA 0.914 59.114 58.200 -0.000 0.000 0.963 6 S CB -0.070 63.130 63.200 -0.000 0.000 0.865 6 S HN 1.489 9.799 8.310 -0.000 0.000 0.488 7 T N -1.210 113.344 114.554 -0.000 0.000 2.942 7 T HA 0.599 4.949 4.350 -0.000 0.000 0.289 7 T C 1.129 175.829 174.700 -0.000 0.000 1.044 7 T CA -0.928 61.172 62.100 -0.000 0.000 1.023 7 T CB 0.678 69.546 68.868 -0.000 0.000 1.123 7 T HN -0.101 8.139 8.240 -0.000 0.000 0.512 8 I N 1.165 121.735 120.570 -0.000 0.000 2.264 8 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 8 I C 1.698 177.815 176.117 -0.000 0.000 1.111 8 I CA 1.546 62.846 61.300 -0.000 0.000 1.382 8 I CB -1.435 36.565 38.000 -0.000 0.000 1.060 8 I HN 0.736 8.946 8.210 -0.000 0.000 0.418 9 D N 0.470 120.870 120.400 -0.000 0.000 2.097 9 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 9 D C 2.338 178.638 176.300 -0.000 0.000 0.984 9 D CA 1.720 55.720 54.000 -0.000 0.000 0.826 9 D CB -0.199 40.601 40.800 -0.000 0.000 0.973 9 D HN 0.352 8.722 8.370 -0.000 0.000 0.460 10 S N 0.081 115.781 115.700 -0.000 0.000 2.406 10 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 10 S C 2.071 176.671 174.600 -0.000 0.000 1.020 10 S CA 0.327 58.527 58.200 -0.000 0.000 0.965 10 S CB -0.552 62.648 63.200 -0.000 0.000 0.798 10 S HN 0.219 8.529 8.310 -0.000 0.000 0.488 11 I N 1.833 122.403 120.570 -0.000 0.000 2.315 11 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 11 I C 2.634 178.751 176.117 -0.000 0.000 1.117 11 I CA 1.084 62.384 61.300 -0.000 0.000 1.404 11 I CB -0.444 37.556 38.000 -0.000 0.000 1.071 11 I HN 0.294 8.504 8.210 -0.000 0.000 0.419 12 S N 0.647 116.347 115.700 -0.000 0.000 2.368 12 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 12 S C 1.801 176.401 174.600 -0.000 0.000 1.029 12 S CA 1.030 59.230 58.200 -0.000 0.000 0.988 12 S CB -0.311 62.889 63.200 -0.000 0.000 0.838 12 S HN 0.431 8.741 8.310 -0.000 0.000 0.462 13 N N 1.185 119.885 118.700 -0.000 0.000 2.244 13 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 13 N C 1.848 177.358 175.510 -0.000 0.000 1.016 13 N CA 1.106 54.156 53.050 -0.000 0.000 0.866 13 N CB -0.454 38.033 38.487 -0.000 0.000 0.980 13 N HN 0.484 8.864 8.380 -0.000 0.000 0.430 14 G N 1.126 109.926 108.800 -0.000 0.000 2.403 14 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 14 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 14 G C 1.699 176.599 174.900 -0.000 0.000 1.154 14 G CA 0.142 45.242 45.100 -0.000 0.000 0.784 14 G HN 0.210 8.500 8.290 -0.000 0.000 0.538 15 I N 0.088 120.658 120.570 -0.000 0.000 2.202 15 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 15 I C 2.575 178.692 176.117 -0.000 0.000 1.091 15 I CA 0.640 61.940 61.300 -0.000 0.000 1.368 15 I CB -0.193 37.807 38.000 -0.000 0.000 1.058 15 I HN 0.185 8.395 8.210 -0.000 0.000 0.410 16 L N 1.172 122.395 121.223 -0.000 0.000 2.042 16 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 16 L C 2.222 179.092 176.870 -0.000 0.000 1.076 16 L CA 1.956 56.796 54.840 -0.000 0.000 0.749 16 L CB -1.002 41.057 42.059 -0.000 0.000 0.893 16 L HN 0.297 8.527 8.230 -0.000 0.000 0.432 17 N N -0.396 118.304 118.700 -0.000 0.000 2.069 17 N HA -0.305 4.435 4.740 -0.000 0.000 0.191 17 N C 1.850 177.360 175.510 -0.000 0.000 1.031 17 N CA 1.681 54.731 53.050 -0.000 0.000 0.852 17 N CB -0.353 38.134 38.487 -0.000 0.000 1.018 17 N HN 0.615 8.995 8.380 -0.000 0.000 0.423 18 N N 1.018 119.718 118.700 -0.000 0.000 2.069 18 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 18 N C 2.130 177.640 175.510 -0.000 0.000 1.031 18 N CA 0.899 53.950 53.050 -0.000 0.000 0.852 18 N CB -0.135 38.352 38.487 -0.000 0.000 1.018 18 N HN 0.299 8.679 8.380 -0.000 0.000 0.423 19 L N 0.878 122.101 121.223 -0.000 0.000 2.012 19 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 19 L C 2.509 179.379 176.870 -0.000 0.000 1.073 19 L CA 0.986 55.826 54.840 -0.000 0.000 0.748 19 L CB -0.431 41.628 42.059 -0.000 0.000 0.891 19 L HN 0.230 8.460 8.230 -0.000 0.000 0.431 20 L N -0.623 120.600 121.223 -0.000 0.000 2.156 20 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 20 L C 2.767 179.637 176.870 -0.000 0.000 1.095 20 L CA 1.625 56.465 54.840 -0.000 0.000 0.770 20 L CB -0.666 41.393 42.059 -0.000 0.000 0.914 20 L HN 0.461 8.691 8.230 -0.000 0.000 0.439 21 T N -4.572 109.982 114.554 -0.000 0.000 2.942 21 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 21 T C 1.854 176.554 174.700 -0.000 0.000 1.062 21 T CA 1.206 63.306 62.100 -0.000 0.000 1.139 21 T CB -0.615 68.253 68.868 -0.000 0.000 0.883 21 T HN 0.415 8.655 8.240 -0.000 0.000 0.468 22 T N 1.217 115.771 114.554 -0.000 0.000 2.857 22 T HA 0.156 4.506 4.350 -0.000 0.000 0.266 22 T C 2.037 176.737 174.700 -0.000 0.000 1.048 22 T CA 0.602 62.702 62.100 -0.000 0.000 1.139 22 T CB -0.769 68.099 68.868 -0.000 0.000 0.874 22 T HN 0.358 8.598 8.240 -0.000 0.000 0.455 23 L N 0.079 121.302 121.223 -0.000 0.000 2.141 23 L HA 0.087 4.428 4.340 -0.000 0.000 0.209 23 L C 2.691 179.561 176.870 -0.000 0.000 1.094 23 L CA 1.093 55.933 54.840 -0.000 0.000 0.763 23 L CB -0.584 41.475 42.059 -0.000 0.000 0.908 23 L HN 0.249 8.479 8.230 -0.000 0.000 0.437 24 I N -0.633 119.937 120.570 -0.000 0.000 2.286 24 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 24 I C 2.590 178.707 176.117 -0.000 0.000 1.104 24 I CA 1.165 62.465 61.300 -0.000 0.000 1.397 24 I CB -0.170 37.830 38.000 -0.000 0.000 1.072 24 I HN 0.309 8.519 8.210 -0.000 0.000 0.417 25 Q N 0.410 120.210 119.800 -0.000 0.000 2.119 25 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 25 Q C 1.666 177.666 176.000 -0.000 0.000 0.972 25 Q CA 1.436 57.239 55.803 -0.000 0.000 0.847 25 Q CB -0.056 28.682 28.738 -0.000 0.000 0.903 25 Q HN 0.468 8.738 8.270 -0.000 0.000 0.433 26 D N 0.598 120.998 120.400 -0.000 0.000 2.103 26 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 26 D C 1.816 178.116 176.300 -0.000 0.000 0.978 26 D CA 0.868 54.868 54.000 -0.000 0.000 0.829 26 D CB -0.119 40.681 40.800 -0.000 0.000 0.981 26 D HN 0.184 8.554 8.370 -0.000 0.000 0.464 27 I N 0.396 120.966 120.570 -0.000 0.000 2.179 27 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 27 I C 2.326 178.443 176.117 -0.000 0.000 1.088 27 I CA 0.729 62.029 61.300 -0.000 0.000 1.357 27 I CB -0.074 37.926 38.000 -0.000 0.000 1.051 27 I HN -0.108 8.102 8.210 -0.000 0.000 0.409 28 V N 0.835 120.749 119.914 -0.000 0.000 2.427 28 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 28 V C 2.591 178.685 176.094 -0.000 0.000 1.051 28 V CA 1.839 64.139 62.300 -0.000 0.000 1.048 28 V CB -0.955 30.868 31.823 -0.000 0.000 0.666 28 V HN 0.498 8.688 8.190 -0.000 0.000 0.456 29 A N -0.279 122.541 122.820 -0.000 0.000 1.969 29 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 29 A C 2.368 179.952 177.584 -0.000 0.000 1.169 29 A CA 1.286 53.323 52.037 -0.000 0.000 0.635 29 A CB -0.451 18.549 19.000 -0.000 0.000 0.810 29 A HN 0.476 8.626 8.150 -0.000 0.000 0.445 30 R N -0.313 120.187 120.500 -0.000 0.000 2.152 30 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 30 R C 0.938 177.238 176.300 -0.000 0.000 1.117 30 R CA 1.150 57.250 56.100 -0.000 0.000 0.981 30 R CB -0.052 30.248 30.300 -0.000 0.000 0.870 30 R HN 0.410 8.680 8.270 -0.000 0.000 0.451 31 E N 0.178 120.378 120.200 -0.000 0.000 2.489 31 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 31 E C 0.598 177.198 176.600 -0.000 0.000 1.057 31 E CA 0.464 56.864 56.400 -0.000 0.000 0.866 31 E CB 0.475 30.175 29.700 -0.000 0.000 0.916 31 E HN 0.369 8.729 8.360 -0.000 0.000 0.500 32 T N 0.000 114.554 114.554 -0.000 0.000 3.816 32 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 32 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 32 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 32 T HN 0.000 8.240 8.240 -0.000 0.000 0.658