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 1ot7_1_E DATA FIRST_RESID 1 DATA SEQUENCE ENALLRYLLD KD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.014 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 N N 2.490 121.200 118.700 0.016 0.000 2.399 2 N HA 0.065 4.805 4.740 0.000 0.000 0.284 2 N C 0.772 176.299 175.510 0.028 0.000 1.283 2 N CA 0.833 53.895 53.050 0.020 0.000 0.972 2 N CB 0.812 39.311 38.487 0.020 0.000 1.328 2 N HN 0.385 nan 8.380 nan 0.000 0.486 3 A N 4.161 126.996 122.820 0.025 0.000 1.948 3 A HA -0.216 4.104 4.320 0.000 0.000 0.220 3 A C 1.994 179.611 177.584 0.055 0.000 1.177 3 A CA 1.066 53.121 52.037 0.031 0.000 0.636 3 A CB -0.321 18.686 19.000 0.012 0.000 0.815 3 A HN 0.641 nan 8.150 nan 0.000 0.449 4 L N -0.685 120.569 121.223 0.052 0.000 1.988 4 L HA -0.038 4.302 4.340 0.000 0.000 0.207 4 L C 2.327 179.270 176.870 0.122 0.000 1.071 4 L CA 1.860 56.751 54.840 0.085 0.000 0.744 4 L CB -0.701 41.391 42.059 0.055 0.000 0.893 4 L HN 0.439 nan 8.230 nan 0.000 0.433 5 L N -0.376 120.891 121.223 0.074 0.000 2.021 5 L HA -0.305 4.035 4.340 0.000 0.000 0.215 5 L C 2.768 179.674 176.870 0.059 0.000 1.074 5 L CA 1.619 56.492 54.840 0.055 0.000 0.760 5 L CB -0.456 41.623 42.059 0.033 0.000 0.889 5 L HN 0.367 nan 8.230 nan 0.000 0.433 6 R N -1.054 119.486 120.500 0.066 0.000 2.249 6 R HA -0.242 4.098 4.340 0.000 0.000 0.230 6 R C 1.847 178.206 176.300 0.099 0.000 1.121 6 R CA 1.615 57.753 56.100 0.064 0.000 0.997 6 R CB -0.399 29.937 30.300 0.061 0.000 0.867 6 R HN 0.518 nan 8.270 nan 0.000 0.465 7 Y N -0.177 120.123 120.300 -0.000 0.000 2.441 7 Y HA 0.101 4.651 4.550 -0.000 0.000 0.288 7 Y C 1.938 177.838 175.900 -0.000 0.000 1.118 7 Y CA 0.484 58.584 58.100 -0.000 0.000 1.215 7 Y CB -0.100 38.360 38.460 -0.000 0.000 1.118 7 Y HN -0.113 nan 8.280 nan 0.000 0.547 8 L N -0.108 121.119 121.223 0.006 0.000 2.046 8 L HA -0.231 4.109 4.340 0.000 0.000 0.208 8 L C 2.121 178.924 176.870 -0.111 0.000 1.077 8 L CA 1.352 56.154 54.840 -0.065 0.000 0.747 8 L CB -0.630 41.439 42.059 0.018 0.000 0.896 8 L HN 0.259 nan 8.230 nan 0.000 0.432 9 L N -0.968 120.213 121.223 -0.071 0.000 2.313 9 L HA -0.055 4.285 4.340 0.000 0.000 0.214 9 L C 1.086 177.901 176.870 -0.092 0.000 1.119 9 L CA 0.166 54.968 54.840 -0.063 0.000 0.809 9 L CB -0.514 41.526 42.059 -0.030 0.000 0.933 9 L HN 0.290 nan 8.230 nan 0.000 0.449 10 D N 2.907 123.224 120.400 -0.139 0.000 2.383 10 D HA 0.022 4.663 4.640 0.000 0.000 0.252 10 D C -0.297 175.898 176.300 -0.175 0.000 1.166 10 D CA 0.057 53.969 54.000 -0.146 0.000 0.879 10 D CB 0.774 41.477 40.800 -0.162 0.000 1.164 10 D HN 0.255 nan 8.370 nan 0.000 0.462 11 K N 1.461 121.796 120.400 -0.108 0.000 2.626 11 K HA 0.434 4.754 4.320 0.000 0.000 0.223 11 K C -0.213 176.350 176.600 -0.061 0.000 0.992 11 K CA -0.859 55.373 56.287 -0.092 0.000 1.024 11 K CB 0.609 33.067 32.500 -0.071 0.000 1.225 11 K HN 0.323 nan 8.250 nan 0.000 0.498 12 D N 0.000 120.365 120.400 -0.059 0.000 6.856 12 D HA 0.000 4.640 4.640 0.000 0.000 0.175 12 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 12 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683