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 2cef_1_A DATA FIRST_RESID 1 DATA SEQUENCE CRKAGVGQXW KENXPLNVS 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 C HA 0.000 4.414 4.460 -0.077 0.000 0.325 1 C C 0.000 174.912 174.990 -0.130 0.000 1.270 1 C CA 0.000 58.955 59.018 -0.105 0.000 1.963 1 C CB 0.000 27.678 27.740 -0.102 0.000 2.134 2 R N 1.314 121.733 120.500 -0.135 0.000 2.057 2 R HA -0.092 4.185 4.340 -0.105 0.000 0.224 2 R C 0.882 177.063 176.300 -0.199 0.000 1.136 2 R CA 1.934 57.956 56.100 -0.131 0.000 0.968 2 R CB 0.125 30.370 30.300 -0.090 0.000 0.863 2 R HN 0.464 8.662 8.270 -0.120 0.000 0.433 3 K N -2.096 118.122 120.400 -0.304 0.000 2.168 3 K HA -0.015 4.100 4.320 -0.340 0.000 0.201 3 K C -0.477 175.594 176.600 -0.882 0.000 1.049 3 K CA 0.534 56.522 56.287 -0.499 0.000 0.974 3 K CB 0.469 32.689 32.500 -0.467 0.000 0.792 3 K HN 0.129 8.218 8.250 -0.268 0.000 0.463 4 A N -1.564 120.695 122.820 -0.935 0.000 2.354 4 A HA 0.358 4.186 4.320 -0.821 0.000 0.321 4 A C 0.225 177.576 177.584 -0.387 0.000 1.125 4 A CA -0.827 50.688 52.037 -0.869 0.000 0.799 4 A CB 1.304 19.553 19.000 -1.252 0.000 1.293 4 A HN -0.530 7.206 8.150 -0.691 0.000 0.452 5 G N -1.140 107.518 108.800 -0.236 0.000 2.394 5 G HA2 -0.060 3.848 3.960 -0.088 0.000 0.214 5 G HA3 -0.060 3.825 3.960 -0.126 0.000 0.214 5 G C 0.711 175.555 174.900 -0.095 0.000 1.176 5 G CA 0.950 45.973 45.100 -0.128 0.000 0.786 5 G HN 0.072 8.232 8.290 -0.218 0.000 0.533 6 V N 0.438 120.310 119.914 -0.070 0.000 2.407 6 V HA 0.019 4.125 4.120 -0.022 0.000 0.245 6 V C 0.215 176.293 176.094 -0.026 0.000 1.041 6 V CA 1.967 64.251 62.300 -0.026 0.000 1.040 6 V CB 0.344 32.176 31.823 0.016 0.000 0.671 6 V HN -0.323 7.826 8.190 -0.068 0.000 0.455 7 G N -2.233 106.540 108.800 -0.045 0.000 2.191 7 G HA2 -0.069 3.900 3.960 0.015 0.000 0.090 7 G HA3 -0.069 3.866 3.960 -0.043 0.000 0.090 7 G C -1.723 173.198 174.900 0.034 0.000 1.980 7 G CA 0.109 45.200 45.100 -0.016 0.000 1.116 7 G HN -0.314 7.926 8.290 -0.083 0.000 0.313 11 K N 0.481 120.507 120.400 -0.622 0.000 2.424 11 K HA 0.268 4.361 4.320 -0.377 0.000 0.198 11 K C -0.880 175.146 176.600 -0.957 0.000 1.190 11 K CA 1.136 57.023 56.287 -0.668 0.000 0.935 11 K CB 1.923 34.188 32.500 -0.391 0.000 1.087 11 K HN -0.101 7.448 8.250 -1.168 0.000 0.524 12 E N -2.522 116.581 120.200 -1.829 0.000 9.216 12 E HA -0.431 3.266 4.350 -1.088 0.000 0.459 12 E C -0.762 175.508 176.600 -0.549 0.000 1.406 12 E CA 0.887 56.662 56.400 -1.041 0.000 2.442 12 E CB -0.139 29.287 29.700 -0.457 0.000 1.033 12 E HN -0.396 5.798 8.360 -3.610 0.000 0.376 16 L N -4.023 117.282 121.223 0.136 0.000 3.485 16 L HA 0.402 4.808 4.340 0.110 0.000 0.175 16 L C 0.007 176.901 176.870 0.040 0.000 1.195 16 L CA 0.199 55.093 54.840 0.090 0.000 0.874 16 L CB 0.736 42.837 42.059 0.070 0.000 1.680 16 L HN -0.368 7.927 8.230 0.109 0.000 0.599 17 N N -3.372 115.345 118.700 0.029 0.000 2.508 17 N HA -0.020 4.722 4.740 0.005 0.000 0.304 17 N C 1.050 176.567 175.510 0.012 0.000 0.698 17 N CA 0.974 54.030 53.050 0.010 0.000 0.794 17 N CB -0.126 38.360 38.487 -0.001 0.000 2.379 17 N HN -0.138 8.265 8.380 0.038 0.000 1.282 18 V N 1.464 121.387 119.914 0.015 0.000 2.323 18 V HA 0.032 4.157 4.120 0.009 0.000 0.244 18 V C 0.971 177.074 176.094 0.015 0.000 1.041 18 V CA 2.318 64.625 62.300 0.013 0.000 1.025 18 V CB -0.068 31.762 31.823 0.012 0.000 0.656 18 V HN -0.066 8.135 8.190 0.018 0.000 0.451 19 S N 0.000 115.712 115.700 0.021 0.000 2.498 19 S HA 0.000 4.481 4.470 0.018 0.000 0.327 19 S CA 0.000 58.213 58.200 0.022 0.000 1.107 19 S CB 0.000 63.213 63.200 0.022 0.000 0.593 19 S HN 0.000 8.325 8.310 0.025 0.000 0.517