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 1h2m_1_S DATA FIRST_RESID 795 DATA SEQUENCE LTSYDCEVNA PIXXXXXXLQ GEELLRAL 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 0.028 0.000 0.813 795 L CB 0.000 42.072 42.059 0.021 0.000 0.961 796 T N 0.404 114.986 114.554 0.047 0.000 3.077 796 T HA -0.009 4.342 4.350 0.000 0.000 0.269 796 T C 0.848 175.625 174.700 0.128 0.000 1.146 796 T CA 0.917 63.059 62.100 0.070 0.000 1.091 796 T CB -0.495 68.407 68.868 0.057 0.000 0.892 796 T HN 0.510 nan 8.240 nan 0.000 0.533 797 S N 0.997 116.759 115.700 0.104 0.000 2.592 797 S HA 0.500 4.970 4.470 0.000 0.000 0.271 797 S C -0.450 174.255 174.600 0.175 0.000 1.326 797 S CA -0.853 57.415 58.200 0.114 0.000 1.024 797 S CB 0.346 63.554 63.200 0.014 0.000 0.921 797 S HN 0.541 nan 8.310 nan 0.000 0.527 798 Y N -0.864 119.436 120.300 -0.000 0.000 2.576 798 Y HA 0.735 5.285 4.550 -0.000 0.000 0.346 798 Y C -0.327 175.573 175.900 -0.000 0.000 1.018 798 Y CA -1.476 56.624 58.100 -0.000 0.000 1.050 798 Y CB 0.615 39.075 38.460 -0.000 0.000 1.280 798 Y HN 0.613 nan 8.280 nan 0.000 0.474 799 D N -0.041 120.434 120.400 0.125 0.000 2.539 799 D HA 0.329 4.969 4.640 0.000 0.000 0.280 799 D C -0.407 175.952 176.300 0.098 0.000 1.208 799 D CA -0.214 53.807 54.000 0.034 0.000 1.088 799 D CB 1.890 42.713 40.800 0.038 0.000 1.149 799 D HN 0.882 nan 8.370 nan 0.000 0.596 800 C N -0.232 119.103 119.300 0.057 0.000 2.887 800 C HA 0.529 4.989 4.460 0.000 0.000 0.240 800 C C -0.047 174.976 174.990 0.054 0.000 1.872 800 C CA -0.847 58.215 59.018 0.074 0.000 1.626 800 C CB -1.064 26.698 27.740 0.036 0.000 3.115 800 C HN 0.290 nan 8.230 nan 0.000 0.488 801 E N 1.456 121.688 120.200 0.053 0.000 2.331 801 E HA 0.539 4.889 4.350 0.000 0.000 0.272 801 E C 0.164 176.784 176.600 0.032 0.000 1.036 801 E CA -0.105 56.316 56.400 0.035 0.000 0.864 801 E CB 1.896 31.613 29.700 0.029 0.000 1.035 801 E HN 0.615 nan 8.360 nan 0.000 0.408 802 V N -0.465 119.463 119.914 0.023 0.000 3.182 802 V HA 0.381 4.501 4.120 0.000 0.000 0.308 802 V C -0.460 175.642 176.094 0.013 0.000 1.240 802 V CA -1.297 61.014 62.300 0.018 0.000 1.063 802 V CB 1.941 33.775 31.823 0.018 0.000 1.076 802 V HN 0.425 nan 8.190 nan 0.000 0.446 803 N N 1.959 120.665 118.700 0.010 0.000 3.210 803 N HA 0.693 5.434 4.740 0.000 0.000 0.314 803 N C -0.184 175.330 175.510 0.007 0.000 1.291 803 N CA 0.877 53.932 53.050 0.008 0.000 1.202 803 N CB -0.052 38.438 38.487 0.006 0.000 1.475 803 N HN 1.202 nan 8.380 nan 0.000 0.554 804 A N 0.472 123.297 122.820 0.008 0.000 2.594 804 A HA 0.548 4.868 4.320 0.000 0.000 0.296 804 A C -2.615 174.973 177.584 0.007 0.000 1.056 804 A CA -1.073 50.968 52.037 0.007 0.000 0.693 804 A CB 0.900 19.904 19.000 0.007 0.000 1.278 804 A HN 0.122 nan 8.150 nan 0.000 0.408 805 P HA 0.517 nan 4.420 nan 0.000 0.273 805 P C 0.152 177.455 177.300 0.005 0.000 1.250 805 P CA -0.284 62.819 63.100 0.005 0.000 0.793 805 P CB 0.361 32.063 31.700 0.004 0.000 1.011 814 Q N 0.553 120.354 119.800 0.001 0.000 2.685 814 Q HA 0.701 5.041 4.340 0.000 0.000 0.301 814 Q C 0.156 176.157 176.000 0.002 0.000 0.924 814 Q CA -0.298 55.506 55.803 0.002 0.000 0.755 814 Q CB 2.308 31.047 28.738 0.002 0.000 1.470 814 Q HN 0.994 nan 8.270 nan 0.000 0.434 815 G N 1.312 110.114 108.800 0.003 0.000 2.594 815 G HA2 -0.462 3.498 3.960 0.000 0.000 0.297 815 G HA3 -0.462 3.498 3.960 0.000 0.000 0.297 815 G C 0.630 175.532 174.900 0.003 0.000 1.273 815 G CA 0.878 45.980 45.100 0.004 0.000 0.974 815 G HN 0.952 nan 8.290 nan 0.000 0.552 816 E N 0.112 120.313 120.200 0.003 0.000 2.147 816 E HA -0.223 4.127 4.350 0.000 0.000 0.199 816 E C 2.404 179.005 176.600 0.001 0.000 1.005 816 E CA 2.080 58.481 56.400 0.002 0.000 0.810 816 E CB -0.115 29.586 29.700 0.002 0.000 0.736 816 E HN 0.609 nan 8.360 nan 0.000 0.460 817 E N 0.274 120.475 120.200 0.001 0.000 2.072 817 E HA -0.171 4.179 4.350 0.000 0.000 0.191 817 E C 1.896 178.497 176.600 0.001 0.000 0.985 817 E CA 0.700 57.100 56.400 0.000 0.000 0.801 817 E CB -0.221 29.479 29.700 0.000 0.000 0.750 817 E HN 0.172 nan 8.360 nan 0.000 0.452 818 L N 0.514 121.737 121.223 0.001 0.000 1.989 818 L HA -0.150 4.190 4.340 0.000 0.000 0.211 818 L C 2.082 178.953 176.870 0.001 0.000 1.071 818 L CA 1.495 56.336 54.840 0.001 0.000 0.749 818 L CB -0.684 41.376 42.059 0.002 0.000 0.890 818 L HN 0.214 nan 8.230 nan 0.000 0.431 819 L N -0.313 120.911 121.223 0.002 0.000 1.989 819 L HA -0.207 4.133 4.340 0.000 0.000 0.211 819 L C 2.715 179.586 176.870 0.001 0.000 1.071 819 L CA 1.823 56.663 54.840 0.002 0.000 0.749 819 L CB -0.671 41.389 42.059 0.002 0.000 0.890 819 L HN 0.261 nan 8.230 nan 0.000 0.431 820 R N -0.648 119.852 120.500 0.001 0.000 2.073 820 R HA -0.104 4.237 4.340 0.000 0.000 0.234 820 R C 2.256 178.556 176.300 0.001 0.000 1.134 820 R CA 1.285 57.386 56.100 0.001 0.000 0.952 820 R CB -0.779 29.521 30.300 0.000 0.000 0.850 820 R HN 0.530 nan 8.270 nan 0.000 0.433 821 A N 1.834 124.655 122.820 0.000 0.000 1.892 821 A HA -0.118 4.202 4.320 0.000 0.000 0.218 821 A C 1.427 179.012 177.584 0.001 0.000 1.188 821 A CA 1.061 53.098 52.037 0.000 0.000 0.631 821 A CB -0.648 18.352 19.000 0.000 0.000 0.822 821 A HN 0.111 nan 8.150 nan 0.000 0.447 822 L N 0.000 121.223 121.223 0.001 0.000 2.949 822 L HA 0.000 4.340 4.340 0.000 0.000 0.249 822 L CA 0.000 54.840 54.840 0.001 0.000 0.813 822 L CB 0.000 42.060 42.059 0.001 0.000 0.961 822 L HN 0.000 nan 8.230 nan 0.000 0.502