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 1ow6_1_F DATA FIRST_RESID 2 DATA SEQUENCE TRELDELMAS L 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 2 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 R N 1.379 121.879 120.500 -0.000 0.000 2.600 3 R HA 0.514 4.854 4.340 -0.000 0.000 0.392 3 R C 0.776 177.076 176.300 -0.000 0.000 1.032 3 R CA -0.123 55.977 56.100 -0.000 0.000 1.139 3 R CB 0.214 30.514 30.300 -0.000 0.000 1.400 3 R HN 0.228 8.498 8.270 -0.000 0.000 0.566 4 E N 0.759 120.959 120.200 -0.000 0.000 2.472 4 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 4 E C 1.049 177.649 176.600 -0.000 0.000 1.033 4 E CA 0.200 56.600 56.400 -0.000 0.000 0.886 4 E CB 0.456 30.156 29.700 -0.000 0.000 0.944 4 E HN 0.272 8.632 8.360 -0.000 0.000 0.492 5 L N 0.095 121.318 121.223 -0.000 0.000 2.529 5 L HA 0.125 4.465 4.340 -0.000 0.000 0.223 5 L C 1.162 178.032 176.870 -0.000 0.000 1.113 5 L CA 1.080 55.920 54.840 -0.000 0.000 0.861 5 L CB 0.441 42.500 42.059 -0.000 0.000 1.012 5 L HN -0.206 8.024 8.230 -0.000 0.000 0.461 6 D N -0.031 120.369 120.400 -0.000 0.000 2.271 6 D HA -0.064 4.576 4.640 -0.000 0.000 0.206 6 D C 1.652 177.952 176.300 -0.000 0.000 0.967 6 D CA 0.822 54.822 54.000 -0.000 0.000 0.867 6 D CB 0.359 41.159 40.800 -0.000 0.000 0.960 6 D HN 0.501 8.871 8.370 -0.000 0.000 0.509 7 E N -0.156 120.044 120.200 -0.000 0.000 2.385 7 E HA 0.108 4.458 4.350 -0.000 0.000 0.194 7 E C 2.002 178.602 176.600 -0.000 0.000 1.013 7 E CA -0.027 56.373 56.400 -0.000 0.000 0.866 7 E CB 0.319 30.019 29.700 -0.000 0.000 0.832 7 E HN 0.182 8.542 8.360 -0.000 0.000 0.500 8 L N 0.039 121.262 121.223 -0.000 0.000 2.156 8 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 8 L C 2.115 178.985 176.870 -0.000 0.000 1.095 8 L CA 0.857 55.697 54.840 -0.000 0.000 0.770 8 L CB -0.048 42.011 42.059 -0.000 0.000 0.914 8 L HN 0.242 8.472 8.230 -0.000 0.000 0.439 9 M N -1.530 118.070 119.600 -0.000 0.000 2.428 9 M HA 0.090 4.570 4.480 -0.000 0.000 0.239 9 M C 1.934 178.234 176.300 -0.000 0.000 1.121 9 M CA 0.218 55.518 55.300 -0.000 0.000 1.019 9 M CB 0.227 32.827 32.600 -0.000 0.000 1.485 9 M HN 0.214 8.504 8.290 -0.000 0.000 0.484 10 A N 0.445 123.265 122.820 -0.000 0.000 1.871 10 A HA -0.036 4.284 4.320 -0.000 0.000 0.211 10 A C 2.220 179.804 177.584 -0.000 0.000 1.207 10 A CA 1.478 53.516 52.037 -0.000 0.000 0.620 10 A CB -0.558 18.442 19.000 -0.000 0.000 0.860 10 A HN 0.433 8.583 8.150 -0.000 0.000 0.450 11 S N 0.888 116.588 115.700 -0.000 0.000 2.365 11 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 11 S C 1.147 175.747 174.600 -0.000 0.000 1.037 11 S CA 0.920 59.120 58.200 -0.000 0.000 1.060 11 S CB -1.332 61.868 63.200 -0.000 0.000 0.974 11 S HN 0.476 8.786 8.310 -0.000 0.000 0.427 12 L N 0.000 121.223 121.223 -0.000 0.000 0.000 12 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 12 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 12 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 12 L HN 0.000 8.230 8.230 -0.000 0.000 0.000