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 1zvz_1_B DATA FIRST_RESID 821 DATA SEQUENCE EMVRQARILA QATSDLVNAI KA 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 821 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 821 E C 0.000 176.600 176.600 -0.000 0.000 1.382 821 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 821 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 822 M N 3.627 123.227 119.600 -0.000 0.000 2.778 822 M HA 0.162 4.642 4.480 -0.000 0.000 0.359 822 M C 0.511 176.811 176.300 -0.000 0.000 1.216 822 M CA -0.001 55.299 55.300 -0.000 0.000 0.935 822 M CB 0.888 33.488 32.600 -0.000 0.000 1.330 822 M HN 0.349 8.639 8.290 -0.000 0.000 0.516 823 V N 0.179 120.093 119.914 -0.000 0.000 2.407 823 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 823 V C 2.337 178.431 176.094 -0.000 0.000 1.055 823 V CA 1.873 64.173 62.300 -0.000 0.000 1.049 823 V CB -0.636 31.187 31.823 -0.000 0.000 0.662 823 V HN 0.615 8.805 8.190 -0.000 0.000 0.455 824 R N -0.091 120.409 120.500 -0.000 0.000 2.083 824 R HA -0.260 4.080 4.340 -0.000 0.000 0.237 824 R C 2.366 178.666 176.300 -0.000 0.000 1.137 824 R CA 2.163 58.263 56.100 -0.000 0.000 0.951 824 R CB -0.143 30.157 30.300 -0.000 0.000 0.851 824 R HN 0.457 8.727 8.270 -0.000 0.000 0.434 825 Q N -0.243 119.557 119.800 -0.000 0.000 2.123 825 Q HA 0.029 4.369 4.340 -0.000 0.000 0.199 825 Q C 1.922 177.922 176.000 -0.000 0.000 0.966 825 Q CA 1.721 57.524 55.803 -0.000 0.000 0.845 825 Q CB -0.139 28.599 28.738 -0.000 0.000 0.907 825 Q HN 0.460 8.730 8.270 -0.000 0.000 0.439 826 A N 0.635 123.455 122.820 -0.000 0.000 1.898 826 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 826 A C 1.990 179.574 177.584 -0.000 0.000 1.181 826 A CA 1.323 53.360 52.037 -0.000 0.000 0.620 826 A CB -0.334 18.666 19.000 -0.000 0.000 0.819 826 A HN 0.209 8.359 8.150 -0.000 0.000 0.442 827 R N -0.616 119.884 120.500 -0.000 0.000 2.081 827 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 827 R C 2.006 178.306 176.300 -0.000 0.000 1.131 827 R CA 1.607 57.707 56.100 -0.000 0.000 0.960 827 R CB -0.508 29.791 30.300 -0.000 0.000 0.856 827 R HN 0.576 8.846 8.270 -0.000 0.000 0.436 828 I N 0.544 121.114 120.570 -0.000 0.000 2.226 828 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 828 I C 2.311 178.428 176.117 -0.000 0.000 1.100 828 I CA 0.863 62.163 61.300 -0.000 0.000 1.374 828 I CB -0.211 37.789 38.000 -0.000 0.000 1.057 828 I HN 0.141 8.351 8.210 -0.000 0.000 0.413 829 L N 1.022 122.245 121.223 -0.000 0.000 2.056 829 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 829 L C 2.527 179.397 176.870 -0.000 0.000 1.078 829 L CA 2.060 56.900 54.840 -0.000 0.000 0.749 829 L CB -0.838 41.221 42.059 -0.000 0.000 0.901 829 L HN 0.180 8.410 8.230 -0.000 0.000 0.433 830 A N -1.048 121.772 122.820 -0.000 0.000 1.902 830 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 830 A C 2.275 179.859 177.584 -0.000 0.000 1.181 830 A CA 1.757 53.794 52.037 -0.000 0.000 0.623 830 A CB -0.677 18.323 19.000 -0.000 0.000 0.818 830 A HN 0.552 8.702 8.150 -0.000 0.000 0.443 831 Q N -0.203 119.597 119.800 -0.000 0.000 2.079 831 Q HA 0.040 4.380 4.340 -0.000 0.000 0.200 831 Q C 2.034 178.034 176.000 -0.000 0.000 0.974 831 Q CA 2.001 57.804 55.803 -0.000 0.000 0.840 831 Q CB -0.629 28.109 28.738 -0.000 0.000 0.898 831 Q HN 0.540 8.810 8.270 -0.000 0.000 0.430 832 A N -0.770 122.050 122.820 -0.000 0.000 1.933 832 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 832 A C 2.262 179.846 177.584 -0.000 0.000 1.175 832 A CA 1.988 54.025 52.037 -0.000 0.000 0.628 832 A CB -0.978 18.022 19.000 -0.000 0.000 0.814 832 A HN 0.485 8.635 8.150 -0.000 0.000 0.444 833 T N -0.168 114.386 114.554 -0.000 0.000 2.821 833 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 833 T C 2.245 176.945 174.700 -0.000 0.000 1.046 833 T CA 1.539 63.639 62.100 -0.000 0.000 1.139 833 T CB -0.273 68.595 68.868 -0.000 0.000 0.871 833 T HN 0.465 8.705 8.240 -0.000 0.000 0.454 834 S N 1.463 117.163 115.700 -0.000 0.000 2.368 834 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 834 S C 1.855 176.455 174.600 -0.000 0.000 1.030 834 S CA 1.156 59.356 58.200 -0.000 0.000 0.999 834 S CB -0.455 62.745 63.200 -0.000 0.000 0.844 834 S HN 0.478 8.788 8.310 -0.000 0.000 0.459 835 D N 1.378 121.778 120.400 -0.000 0.000 2.117 835 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 835 D C 1.876 178.176 176.300 -0.000 0.000 0.987 835 D CA 0.523 54.523 54.000 -0.000 0.000 0.829 835 D CB -0.436 40.364 40.800 -0.000 0.000 0.961 835 D HN 0.240 8.610 8.370 -0.000 0.000 0.460 836 L N 0.637 121.860 121.223 -0.000 0.000 1.994 836 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 836 L C 2.260 179.130 176.870 -0.000 0.000 1.071 836 L CA 1.129 55.969 54.840 -0.000 0.000 0.745 836 L CB -0.254 41.805 42.059 -0.000 0.000 0.892 836 L HN -0.064 8.166 8.230 -0.000 0.000 0.431 837 V N 0.541 120.455 119.914 -0.000 0.000 2.407 837 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 837 V C 2.300 178.394 176.094 -0.000 0.000 1.055 837 V CA 1.781 64.081 62.300 -0.000 0.000 1.049 837 V CB -0.840 30.983 31.823 -0.000 0.000 0.662 837 V HN 0.519 8.709 8.190 -0.000 0.000 0.455 838 N N 0.621 119.321 118.700 -0.000 0.000 2.120 838 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 838 N C 1.915 177.425 175.510 -0.000 0.000 1.024 838 N CA 1.675 54.724 53.050 -0.000 0.000 0.852 838 N CB -0.442 38.045 38.487 -0.000 0.000 1.003 838 N HN 0.498 8.878 8.380 -0.000 0.000 0.424 839 A N 1.106 123.926 122.820 -0.000 0.000 1.933 839 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 839 A C 2.325 179.909 177.584 -0.000 0.000 1.175 839 A CA 0.827 52.864 52.037 -0.000 0.000 0.628 839 A CB -0.599 18.401 19.000 -0.000 0.000 0.814 839 A HN 0.213 8.363 8.150 -0.000 0.000 0.444 840 I N -0.547 120.023 120.570 -0.000 0.000 2.226 840 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 840 I C 2.357 178.474 176.117 -0.000 0.000 1.100 840 I CA 1.617 62.916 61.300 -0.000 0.000 1.374 840 I CB -0.207 37.793 38.000 -0.000 0.000 1.057 840 I HN 0.260 8.470 8.210 -0.000 0.000 0.413 841 K N 0.966 121.366 120.400 -0.000 0.000 2.228 841 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 841 K C 1.167 177.767 176.600 -0.000 0.000 1.051 841 K CA 0.505 56.792 56.287 -0.000 0.000 0.960 841 K CB -0.095 32.405 32.500 -0.000 0.000 0.743 841 K HN 0.265 8.515 8.250 -0.000 0.000 0.458 842 A N 0.000 122.820 122.820 -0.000 0.000 2.254 842 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 842 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 842 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 842 A HN 0.000 8.150 8.150 -0.000 0.000 0.486