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 3e1k_1_L DATA FIRST_RESID 847 DATA SEQUENCE LFNTTTMDDV YNYI 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 847 L HA 0.000 nan 4.340 nan 0.000 0.249 847 L C 0.000 176.536 176.870 -0.556 0.000 1.165 847 L CA 0.000 54.624 54.840 -0.360 0.000 0.813 847 L CB 0.000 41.956 42.059 -0.172 0.000 0.961 848 F N 2.213 122.156 119.950 -0.012 0.000 2.477 848 F HA 0.452 4.979 4.527 0.000 0.000 0.335 848 F C 0.232 176.022 175.800 -0.016 0.000 1.130 848 F CA -0.694 57.298 58.000 -0.014 0.000 0.948 848 F CB 1.640 40.632 39.000 -0.015 0.000 1.154 848 F HN 0.330 nan 8.300 nan 0.000 0.439 849 N N 2.037 120.808 118.700 0.117 0.000 2.555 849 N HA 0.196 4.936 4.740 0.000 0.000 0.244 849 N C 0.108 175.658 175.510 0.066 0.000 1.114 849 N CA -0.250 52.838 53.050 0.063 0.000 0.963 849 N CB 0.651 39.152 38.487 0.024 0.000 1.276 849 N HN 0.651 nan 8.380 nan 0.000 0.510 850 T N -1.601 112.988 114.554 0.059 0.000 2.867 850 T HA 0.399 4.749 4.350 0.000 0.000 0.286 850 T C 0.362 175.057 174.700 -0.008 0.000 1.022 850 T CA -0.641 61.473 62.100 0.023 0.000 0.933 850 T CB 0.616 69.487 68.868 0.005 0.000 1.280 850 T HN 0.126 nan 8.240 nan 0.000 0.566 851 T N 1.743 116.281 114.554 -0.027 0.000 2.767 851 T HA 0.518 4.868 4.350 0.000 0.000 0.284 851 T C -0.126 174.545 174.700 -0.049 0.000 0.973 851 T CA -0.436 61.637 62.100 -0.044 0.000 0.996 851 T CB 0.996 69.830 68.868 -0.056 0.000 0.927 851 T HN 0.697 nan 8.240 nan 0.000 0.456 852 T N 3.249 117.773 114.554 -0.050 0.000 2.934 852 T HA 0.261 4.611 4.350 0.000 0.000 0.283 852 T C 1.440 176.085 174.700 -0.091 0.000 1.005 852 T CA -0.735 61.329 62.100 -0.060 0.000 1.041 852 T CB 1.273 70.115 68.868 -0.043 0.000 1.042 852 T HN 0.574 nan 8.240 nan 0.000 0.505 853 M N 1.458 120.974 119.600 -0.139 0.000 2.156 853 M HA -0.011 4.469 4.480 0.000 0.000 0.264 853 M C 1.570 177.700 176.300 -0.283 0.000 1.067 853 M CA 1.770 56.918 55.300 -0.254 0.000 1.131 853 M CB -0.500 31.915 32.600 -0.309 0.000 1.368 853 M HN 0.514 nan 8.290 nan 0.000 0.416 854 D N 0.956 121.249 120.400 -0.179 0.000 2.154 854 D HA -0.218 4.422 4.640 0.000 0.000 0.190 854 D C 1.507 177.819 176.300 0.019 0.000 1.003 854 D CA 1.970 55.931 54.000 -0.065 0.000 0.849 854 D CB -0.553 40.240 40.800 -0.011 0.000 0.942 854 D HN 0.447 nan 8.370 nan 0.000 0.446 855 D N 0.250 120.654 120.400 0.008 0.000 2.156 855 D HA -0.155 4.485 4.640 0.000 0.000 0.190 855 D C 2.406 178.763 176.300 0.095 0.000 0.998 855 D CA 0.785 54.814 54.000 0.048 0.000 0.842 855 D CB -0.920 39.876 40.800 -0.006 0.000 0.974 855 D HN 0.055 nan 8.370 nan 0.000 0.447 856 V N 0.765 120.696 119.914 0.027 0.000 2.251 856 V HA -0.353 3.767 4.120 0.000 0.000 0.259 856 V C 2.397 178.629 176.094 0.230 0.000 1.078 856 V CA 2.052 64.391 62.300 0.066 0.000 1.072 856 V CB -0.752 31.052 31.823 -0.031 0.000 0.681 856 V HN 0.216 nan 8.190 nan 0.000 0.454 857 Y N 0.820 121.152 120.300 0.053 0.000 2.241 857 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 857 Y C 2.546 178.486 175.900 0.066 0.000 1.166 857 Y CA 1.377 59.507 58.100 0.051 0.000 1.203 857 Y CB -0.962 37.518 38.460 0.035 0.000 0.977 857 Y HN 0.469 nan 8.280 nan 0.000 0.529 858 N N -1.396 117.460 118.700 0.260 0.000 2.135 858 N HA -0.184 4.557 4.740 0.000 0.000 0.186 858 N C 1.782 177.396 175.510 0.173 0.000 1.027 858 N CA 1.088 54.246 53.050 0.180 0.000 0.849 858 N CB -0.794 37.796 38.487 0.172 0.000 1.002 858 N HN 0.320 nan 8.380 nan 0.000 0.425 859 Y N 1.124 121.462 120.300 0.063 0.000 2.373 859 Y HA 0.155 4.705 4.550 0.000 0.000 0.293 859 Y C 1.508 177.434 175.900 0.044 0.000 1.129 859 Y CA 0.564 58.690 58.100 0.045 0.000 1.226 859 Y CB 0.194 38.678 38.460 0.040 0.000 1.000 859 Y HN -0.002 nan 8.280 nan 0.000 0.549 860 I N 0.000 120.693 120.570 0.204 0.000 2.984 860 I HA 0.000 4.170 4.170 0.000 0.000 0.288 860 I CA 0.000 61.377 61.300 0.128 0.000 1.566 860 I CB 0.000 38.093 38.000 0.155 0.000 1.214 860 I HN 0.000 nan 8.210 nan 0.000 0.494