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 1h2l_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 42.071 42.059 0.020 0.000 0.961 796 T N 0.187 114.769 114.554 0.047 0.000 3.098 796 T HA 0.011 4.361 4.350 0.000 0.000 0.266 796 T C 0.878 175.656 174.700 0.129 0.000 1.145 796 T CA 0.870 63.010 62.100 0.067 0.000 1.092 796 T CB -0.493 68.408 68.868 0.054 0.000 0.908 796 T HN 0.505 nan 8.240 nan 0.000 0.526 797 S N 1.076 116.843 115.700 0.111 0.000 2.585 797 S HA 0.487 4.957 4.470 0.000 0.000 0.273 797 S C -0.454 174.264 174.600 0.197 0.000 1.339 797 S CA -0.821 57.458 58.200 0.132 0.000 1.028 797 S CB 0.275 63.492 63.200 0.029 0.000 0.906 797 S HN 0.573 nan 8.310 nan 0.000 0.528 798 Y N -1.053 119.247 120.300 -0.000 0.000 2.581 798 Y HA 0.734 5.284 4.550 -0.000 0.000 0.345 798 Y C -0.355 175.545 175.900 -0.000 0.000 1.036 798 Y CA -1.487 56.613 58.100 -0.000 0.000 1.042 798 Y CB 0.562 39.022 38.460 -0.000 0.000 1.289 798 Y HN 0.605 nan 8.280 nan 0.000 0.471 799 D N 0.062 120.515 120.400 0.088 0.000 2.511 799 D HA 0.320 4.960 4.640 0.000 0.000 0.283 799 D C -0.317 176.016 176.300 0.055 0.000 1.198 799 D CA -0.052 53.949 54.000 0.001 0.000 1.097 799 D CB 1.762 42.576 40.800 0.023 0.000 1.160 799 D HN 0.885 nan 8.370 nan 0.000 0.589 800 C N -0.262 119.061 119.300 0.037 0.000 3.061 800 C HA 0.522 4.982 4.460 0.000 0.000 0.249 800 C C -0.137 174.882 174.990 0.047 0.000 2.060 800 C CA -0.831 58.222 59.018 0.059 0.000 1.649 800 C CB -0.979 26.773 27.740 0.020 0.000 3.268 800 C HN 0.290 nan 8.230 nan 0.000 0.457 801 E N 1.558 121.787 120.200 0.049 0.000 2.354 801 E HA 0.514 4.864 4.350 0.000 0.000 0.269 801 E C 0.164 176.783 176.600 0.032 0.000 1.036 801 E CA -0.021 56.399 56.400 0.033 0.000 0.876 801 E CB 1.887 31.604 29.700 0.029 0.000 1.009 801 E HN 0.640 nan 8.360 nan 0.000 0.416 802 V N -0.406 119.522 119.914 0.023 0.000 3.182 802 V HA 0.361 4.481 4.120 0.000 0.000 0.308 802 V C -0.393 175.709 176.094 0.014 0.000 1.240 802 V CA -1.330 60.982 62.300 0.019 0.000 1.063 802 V CB 1.935 33.769 31.823 0.019 0.000 1.076 802 V HN 0.421 nan 8.190 nan 0.000 0.446 803 N N 2.068 120.774 118.700 0.011 0.000 3.127 803 N HA 0.652 5.392 4.740 0.000 0.000 0.317 803 N C -0.132 175.383 175.510 0.007 0.000 1.242 803 N CA 0.930 53.985 53.050 0.008 0.000 1.203 803 N CB -0.165 38.326 38.487 0.007 0.000 1.462 803 N HN 1.223 nan 8.380 nan 0.000 0.546 804 A N 0.534 123.358 122.820 0.008 0.000 2.590 804 A HA 0.522 4.842 4.320 0.000 0.000 0.296 804 A C -2.674 174.914 177.584 0.007 0.000 1.050 804 A CA -1.099 50.942 52.037 0.007 0.000 0.697 804 A CB 0.935 19.939 19.000 0.007 0.000 1.277 804 A HN 0.116 nan 8.150 nan 0.000 0.411 805 P HA 0.507 nan 4.420 nan 0.000 0.274 805 P C 0.278 177.580 177.300 0.004 0.000 1.246 805 P CA -0.302 62.801 63.100 0.004 0.000 0.795 805 P CB 0.387 32.089 31.700 0.003 0.000 1.006 814 Q N 0.520 120.321 119.800 0.001 0.000 2.630 814 Q HA 0.722 5.062 4.340 0.000 0.000 0.295 814 Q C 0.151 176.152 176.000 0.002 0.000 0.944 814 Q CA -0.313 55.491 55.803 0.001 0.000 0.766 814 Q CB 2.374 31.113 28.738 0.002 0.000 1.471 814 Q HN 0.991 nan 8.270 nan 0.000 0.416 815 G N 1.295 110.096 108.800 0.003 0.000 2.614 815 G HA2 -0.460 3.500 3.960 0.000 0.000 0.303 815 G HA3 -0.460 3.500 3.960 0.000 0.000 0.303 815 G C 0.632 175.533 174.900 0.002 0.000 1.270 815 G CA 0.843 45.945 45.100 0.003 0.000 0.988 815 G HN 0.954 nan 8.290 nan 0.000 0.551 816 E N 0.125 120.326 120.200 0.002 0.000 2.130 816 E HA -0.210 4.140 4.350 0.000 0.000 0.196 816 E C 2.396 178.996 176.600 0.001 0.000 0.998 816 E CA 2.029 58.431 56.400 0.002 0.000 0.806 816 E CB -0.115 29.585 29.700 0.001 0.000 0.738 816 E HN 0.598 nan 8.360 nan 0.000 0.459 817 E N 0.271 120.471 120.200 0.000 0.000 2.072 817 E HA -0.172 4.178 4.350 0.000 0.000 0.191 817 E C 1.882 178.482 176.600 0.000 0.000 0.985 817 E CA 0.711 57.111 56.400 -0.000 0.000 0.801 817 E CB -0.198 29.502 29.700 -0.001 0.000 0.750 817 E HN 0.179 nan 8.360 nan 0.000 0.452 818 L N 0.407 121.631 121.223 0.001 0.000 2.017 818 L HA -0.124 4.216 4.340 0.000 0.000 0.208 818 L C 2.065 178.935 176.870 0.001 0.000 1.073 818 L CA 1.432 56.272 54.840 0.001 0.000 0.745 818 L CB -0.652 41.408 42.059 0.001 0.000 0.894 818 L HN 0.204 nan 8.230 nan 0.000 0.432 819 L N -0.264 120.960 121.223 0.001 0.000 2.012 819 L HA -0.214 4.126 4.340 0.000 0.000 0.210 819 L C 2.713 179.584 176.870 0.001 0.000 1.073 819 L CA 1.836 56.677 54.840 0.001 0.000 0.748 819 L CB -0.650 41.410 42.059 0.002 0.000 0.891 819 L HN 0.267 nan 8.230 nan 0.000 0.431 820 R N -0.756 119.744 120.500 0.001 0.000 2.066 820 R HA -0.076 4.264 4.340 0.000 0.000 0.232 820 R C 2.255 178.556 176.300 0.000 0.000 1.131 820 R CA 1.221 57.321 56.100 0.001 0.000 0.955 820 R CB -0.740 29.560 30.300 0.000 0.000 0.851 820 R HN 0.516 nan 8.270 nan 0.000 0.432 821 A N 1.853 124.673 122.820 0.000 0.000 1.892 821 A HA -0.112 4.208 4.320 0.000 0.000 0.218 821 A C 1.426 179.010 177.584 0.000 0.000 1.188 821 A CA 1.046 53.083 52.037 0.000 0.000 0.631 821 A CB -0.633 18.367 19.000 0.000 0.000 0.822 821 A HN 0.107 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 42.059 42.059 0.001 0.000 0.961 822 L HN 0.000 nan 8.230 nan 0.000 0.502