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 1h2k_1_S DATA FIRST_RESID 795 DATA SEQUENCE LTSYDCEVNA PIXXXXXLLQ GEELLRALD 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 795 L HA 0.000 nan 4.340 nan 0.000 0.249 795 L C 0.000 176.895 176.870 0.042 0.000 1.165 795 L CA 0.000 54.857 54.840 0.029 0.000 0.813 795 L CB 0.000 42.071 42.059 0.020 0.000 0.961 796 T N 0.117 114.699 114.554 0.047 0.000 3.098 796 T HA 0.033 4.383 4.350 0.000 0.000 0.266 796 T C 0.879 175.658 174.700 0.131 0.000 1.145 796 T CA 0.841 62.981 62.100 0.068 0.000 1.092 796 T CB -0.455 68.446 68.868 0.055 0.000 0.908 796 T HN 0.516 nan 8.240 nan 0.000 0.526 797 S N 1.074 116.841 115.700 0.111 0.000 2.585 797 S HA 0.488 4.958 4.470 0.000 0.000 0.273 797 S C -0.466 174.252 174.600 0.197 0.000 1.339 797 S CA -0.790 57.486 58.200 0.127 0.000 1.028 797 S CB 0.303 63.518 63.200 0.026 0.000 0.906 797 S HN 0.568 nan 8.310 nan 0.000 0.528 798 Y N -1.220 119.080 120.300 -0.000 0.000 2.581 798 Y HA 0.724 5.274 4.550 -0.000 0.000 0.345 798 Y C -0.440 175.460 175.900 -0.000 0.000 1.036 798 Y CA -1.455 56.645 58.100 -0.000 0.000 1.042 798 Y CB 0.558 39.018 38.460 -0.000 0.000 1.289 798 Y HN 0.600 nan 8.280 nan 0.000 0.471 799 D N 0.052 120.503 120.400 0.086 0.000 2.496 799 D HA 0.336 4.976 4.640 0.000 0.000 0.283 799 D C -0.304 176.035 176.300 0.065 0.000 1.214 799 D CA -0.031 53.973 54.000 0.006 0.000 1.089 799 D CB 1.771 42.588 40.800 0.029 0.000 1.141 799 D HN 0.888 nan 8.370 nan 0.000 0.580 800 C N -0.373 118.953 119.300 0.043 0.000 3.061 800 C HA 0.506 4.966 4.460 0.000 0.000 0.249 800 C C -0.077 174.942 174.990 0.049 0.000 2.060 800 C CA -0.832 58.224 59.018 0.063 0.000 1.649 800 C CB -0.959 26.795 27.740 0.024 0.000 3.268 800 C HN 0.296 nan 8.230 nan 0.000 0.457 801 E N 1.614 121.844 120.200 0.049 0.000 2.338 801 E HA 0.489 4.839 4.350 0.000 0.000 0.272 801 E C 0.243 176.863 176.600 0.032 0.000 1.029 801 E CA 0.079 56.499 56.400 0.033 0.000 0.872 801 E CB 1.777 31.494 29.700 0.029 0.000 1.015 801 E HN 0.642 nan 8.360 nan 0.000 0.417 802 V N -0.372 119.556 119.914 0.023 0.000 3.156 802 V HA 0.366 4.486 4.120 0.000 0.000 0.310 802 V C -0.330 175.772 176.094 0.014 0.000 1.234 802 V CA -1.320 60.992 62.300 0.019 0.000 1.065 802 V CB 1.860 33.694 31.823 0.019 0.000 1.088 802 V HN 0.413 nan 8.190 nan 0.000 0.451 803 N N 2.011 120.718 118.700 0.011 0.000 3.193 803 N HA 0.673 5.413 4.740 0.000 0.000 0.312 803 N C -0.165 175.350 175.510 0.007 0.000 1.261 803 N CA 0.859 53.913 53.050 0.008 0.000 1.208 803 N CB -0.072 38.419 38.487 0.007 0.000 1.471 803 N HN 1.195 nan 8.380 nan 0.000 0.548 804 A N 0.544 123.368 122.820 0.008 0.000 2.594 804 A HA 0.543 4.863 4.320 0.000 0.000 0.296 804 A C -2.593 174.994 177.584 0.007 0.000 1.056 804 A CA -1.080 50.961 52.037 0.007 0.000 0.693 804 A CB 0.902 19.906 19.000 0.007 0.000 1.278 804 A HN 0.118 nan 8.150 nan 0.000 0.408 805 P HA 0.495 nan 4.420 nan 0.000 0.273 805 P C 0.169 177.472 177.300 0.004 0.000 1.250 805 P CA -0.246 62.857 63.100 0.005 0.000 0.793 805 P CB 0.311 32.013 31.700 0.003 0.000 1.011 813 L N 3.390 124.613 121.223 0.000 0.000 2.436 813 L HA 0.510 4.850 4.340 0.000 0.000 0.265 813 L C 0.200 177.070 176.870 0.001 0.000 1.168 813 L CA -0.048 54.792 54.840 0.000 0.000 0.815 813 L CB 1.171 43.230 42.059 0.000 0.000 1.109 813 L HN 0.680 nan 8.230 nan 0.000 0.462 814 Q N 1.174 120.974 119.800 0.001 0.000 2.648 814 Q HA 0.618 4.958 4.340 0.000 0.000 0.300 814 Q C 0.151 176.152 176.000 0.002 0.000 0.954 814 Q CA -0.426 55.378 55.803 0.002 0.000 0.757 814 Q CB 1.636 30.375 28.738 0.002 0.000 1.482 814 Q HN 0.695 nan 8.270 nan 0.000 0.437 815 G N 1.310 110.112 108.800 0.003 0.000 2.614 815 G HA2 -0.471 3.489 3.960 0.000 0.000 0.303 815 G HA3 -0.471 3.489 3.960 0.000 0.000 0.303 815 G C 0.657 175.558 174.900 0.002 0.000 1.270 815 G CA 0.898 46.000 45.100 0.003 0.000 0.988 815 G HN 0.942 nan 8.290 nan 0.000 0.551 816 E N 0.210 120.411 120.200 0.002 0.000 2.130 816 E HA -0.190 4.160 4.350 0.000 0.000 0.196 816 E C 2.418 179.018 176.600 0.001 0.000 0.998 816 E CA 1.945 58.346 56.400 0.002 0.000 0.806 816 E CB -0.103 29.598 29.700 0.001 0.000 0.738 816 E HN 0.602 nan 8.360 nan 0.000 0.459 817 E N 0.283 120.484 120.200 0.000 0.000 2.072 817 E HA -0.163 4.187 4.350 0.000 0.000 0.191 817 E C 1.865 178.466 176.600 0.000 0.000 0.985 817 E CA 0.616 57.016 56.400 -0.000 0.000 0.801 817 E CB -0.188 29.511 29.700 -0.001 0.000 0.750 817 E HN 0.173 nan 8.360 nan 0.000 0.452 818 L N 0.396 121.619 121.223 0.001 0.000 2.017 818 L HA -0.110 4.230 4.340 0.000 0.000 0.208 818 L C 2.049 178.919 176.870 0.001 0.000 1.073 818 L CA 1.405 56.246 54.840 0.001 0.000 0.745 818 L CB -0.606 41.454 42.059 0.001 0.000 0.894 818 L HN 0.203 nan 8.230 nan 0.000 0.432 819 L N -0.327 120.896 121.223 0.001 0.000 2.017 819 L HA -0.197 4.143 4.340 0.000 0.000 0.208 819 L C 2.701 179.571 176.870 0.001 0.000 1.073 819 L CA 1.789 56.630 54.840 0.001 0.000 0.745 819 L CB -0.633 41.428 42.059 0.002 0.000 0.894 819 L HN 0.253 nan 8.230 nan 0.000 0.432 820 R N -0.685 119.816 120.500 0.001 0.000 2.066 820 R HA -0.076 4.264 4.340 0.000 0.000 0.232 820 R C 2.265 178.566 176.300 0.000 0.000 1.131 820 R CA 1.237 57.337 56.100 0.000 0.000 0.955 820 R CB -0.765 29.535 30.300 0.000 0.000 0.851 820 R HN 0.514 nan 8.270 nan 0.000 0.432 821 A N 1.605 124.425 122.820 0.000 0.000 1.892 821 A HA -0.176 4.144 4.320 0.000 0.000 0.218 821 A C 2.222 179.806 177.584 0.000 0.000 1.188 821 A CA 1.373 53.411 52.037 0.000 0.000 0.631 821 A CB -0.671 18.329 19.000 0.000 0.000 0.822 821 A HN 0.186 nan 8.150 nan 0.000 0.447 822 L N -0.961 120.262 121.223 0.001 0.000 2.046 822 L HA -0.079 4.261 4.340 0.000 0.000 0.208 822 L C 1.328 178.199 176.870 0.001 0.000 1.077 822 L CA 0.981 55.822 54.840 0.001 0.000 0.747 822 L CB -0.466 41.593 42.059 0.001 0.000 0.896 822 L HN 0.416 nan 8.230 nan 0.000 0.432 823 D N 0.000 120.400 120.400 0.001 0.000 0.000 823 D HA 0.000 4.640 4.640 0.000 0.000 0.000 823 D CA 0.000 54.000 54.000 0.001 0.000 0.000 823 D CB 0.000 40.800 40.800 0.001 0.000 0.000 823 D HN 0.000 nan 8.370 nan 0.000 0.000