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 3k23_1_E DATA FIRST_RESID 742 DATA SEQUENCE NALLRYLLDK 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 742 N HA 0.000 nan 4.740 nan 0.000 0.220 742 N C 0.000 175.539 175.510 0.048 0.000 1.280 742 N CA 0.000 53.066 53.050 0.027 0.000 0.885 742 N CB 0.000 38.502 38.487 0.024 0.000 1.341 743 A N 1.078 123.941 122.820 0.071 0.000 1.826 743 A HA 0.474 4.794 4.320 0.000 0.000 0.214 743 A C 2.882 180.599 177.584 0.222 0.000 1.212 743 A CA 3.215 55.333 52.037 0.135 0.000 0.605 743 A CB -1.235 17.839 19.000 0.123 0.000 0.861 743 A HN 1.562 nan 8.150 nan 0.000 0.447 744 L N -1.012 120.315 121.223 0.173 0.000 2.081 744 L HA -0.044 4.296 4.340 0.000 0.000 0.212 744 L C 2.708 179.436 176.870 -0.236 0.000 1.080 744 L CA 2.790 57.639 54.840 0.014 0.000 0.754 744 L CB -1.743 40.319 42.059 0.004 0.000 0.893 744 L HN 0.501 nan 8.230 nan 0.000 0.433 745 L N -0.127 121.042 121.223 -0.091 0.000 2.044 745 L HA 0.044 4.385 4.340 0.000 0.000 0.205 745 L C 3.250 180.079 176.870 -0.069 0.000 1.075 745 L CA 2.339 57.120 54.840 -0.097 0.000 0.747 745 L CB -0.787 41.244 42.059 -0.046 0.000 0.903 745 L HN 0.503 nan 8.230 nan 0.000 0.435 746 R N -0.365 120.135 120.500 0.000 0.000 2.105 746 R HA -0.233 4.108 4.340 0.000 0.000 0.239 746 R C 2.149 178.493 176.300 0.073 0.000 1.135 746 R CA 2.036 58.158 56.100 0.037 0.000 0.967 746 R CB -2.301 28.036 30.300 0.061 0.000 0.861 746 R HN 0.824 nan 8.270 nan 0.000 0.442 747 Y N -0.632 119.668 120.300 -0.000 0.000 2.561 747 Y HA 0.314 4.864 4.550 -0.000 0.000 0.291 747 Y C 1.634 177.534 175.900 -0.000 0.000 1.141 747 Y CA 0.634 58.734 58.100 -0.000 0.000 1.303 747 Y CB -0.106 38.354 38.460 -0.000 0.000 1.015 747 Y HN 0.097 nan 8.280 nan 0.000 0.547 748 L N -0.312 120.788 121.223 -0.205 0.000 2.354 748 L HA 0.056 4.396 4.340 0.000 0.000 0.212 748 L C 2.249 179.085 176.870 -0.057 0.000 1.091 748 L CA 0.312 55.057 54.840 -0.159 0.000 0.828 748 L CB -0.238 41.670 42.059 -0.252 0.000 0.973 748 L HN 0.243 nan 8.230 nan 0.000 0.461 749 L N -0.238 120.960 121.223 -0.040 0.000 2.093 749 L HA -0.191 4.149 4.340 0.000 0.000 0.208 749 L C 1.951 178.826 176.870 0.010 0.000 1.085 749 L CA 1.027 55.860 54.840 -0.013 0.000 0.755 749 L CB -0.346 41.707 42.059 -0.009 0.000 0.904 749 L HN 0.287 nan 8.230 nan 0.000 0.435 750 D N -0.271 120.148 120.400 0.032 0.000 2.183 750 D HA -0.103 4.538 4.640 0.000 0.000 0.203 750 D C 1.250 177.574 176.300 0.040 0.000 0.969 750 D CA 0.613 54.637 54.000 0.041 0.000 0.842 750 D CB 0.017 40.853 40.800 0.061 0.000 0.957 750 D HN 0.186 nan 8.370 nan 0.000 0.484 751 K N 0.000 120.428 120.400 0.047 0.000 2.780 751 K HA 0.000 4.320 4.320 0.000 0.000 0.191 751 K CA 0.000 56.313 56.287 0.043 0.000 0.838 751 K CB 0.000 32.526 32.500 0.043 0.000 1.064 751 K HN 0.000 nan 8.250 nan 0.000 0.543