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 1kuw_6_A DATA FIRST_RESID 1 DATA SEQUENCE SNNFGAILSS 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 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 N N 2.162 120.838 118.700 -0.040 0.000 3.513 2 N HA 0.390 5.118 4.740 -0.021 0.000 0.351 2 N C -2.117 173.145 175.510 -0.412 0.000 1.624 2 N CA -0.858 52.133 53.050 -0.098 0.000 0.712 2 N CB 2.033 40.581 38.487 0.102 0.000 2.106 2 N HN 0.465 8.811 8.380 -0.055 0.000 0.649 3 N N -1.504 116.588 118.700 -1.013 0.000 2.968 3 N HA 0.108 4.551 4.740 -0.495 0.000 0.192 3 N C -2.110 172.605 175.510 -1.324 0.000 1.357 3 N CA 0.250 52.722 53.050 -0.964 0.000 1.069 3 N CB 0.505 38.528 38.487 -0.774 0.000 1.596 3 N HN 0.056 7.551 8.380 -1.476 0.000 0.588 4 F N -1.088 118.862 119.950 -0.000 0.000 2.557 4 F HA 0.305 4.832 4.527 -0.000 0.000 0.218 4 F C 0.682 176.482 175.800 -0.000 0.000 1.378 4 F CA -0.141 57.859 58.000 -0.000 0.000 1.116 4 F CB 0.235 39.235 39.000 -0.000 0.000 2.027 4 F HN -0.448 7.703 8.300 -0.248 0.000 0.187 5 G N -1.269 107.678 108.800 0.246 0.000 3.126 5 G HA2 0.087 4.098 3.960 0.085 0.000 0.224 5 G HA3 0.087 4.106 3.960 0.098 0.000 0.224 5 G C -0.539 174.420 174.900 0.098 0.000 1.142 5 G CA -0.010 45.161 45.100 0.118 0.000 0.759 5 G HN 0.028 8.514 8.290 0.327 0.000 0.550 6 A N 0.651 123.553 122.820 0.138 0.000 1.984 6 A HA 0.088 4.451 4.320 0.072 0.000 0.214 6 A C 1.396 179.017 177.584 0.062 0.000 1.173 6 A CA 1.836 53.931 52.037 0.098 0.000 0.673 6 A CB -0.079 19.005 19.000 0.139 0.000 0.830 6 A HN -0.080 8.146 8.150 0.222 0.057 0.453 7 I N -4.437 116.162 120.570 0.048 0.000 3.603 7 I HA 0.046 4.222 4.170 0.009 0.000 0.297 7 I C -0.050 176.067 176.117 -0.000 0.000 1.269 7 I CA 1.139 62.442 61.300 0.006 0.000 1.361 7 I CB 0.753 38.730 38.000 -0.037 0.000 1.063 7 I HN -0.423 7.827 8.210 0.067 0.000 0.448 8 L N -1.242 119.988 121.223 0.012 0.000 2.529 8 L HA 0.101 4.440 4.340 -0.002 0.000 0.223 8 L C 0.589 177.467 176.870 0.013 0.000 1.113 8 L CA 1.514 56.358 54.840 0.008 0.000 0.861 8 L CB -0.730 41.337 42.059 0.013 0.000 1.012 8 L HN -0.534 7.561 8.230 0.029 0.153 0.461 9 S N -0.180 115.532 115.700 0.020 0.000 2.339 9 S HA -0.035 4.444 4.470 0.015 0.000 0.213 9 S C 0.296 174.903 174.600 0.012 0.000 1.033 9 S CA 1.148 59.358 58.200 0.017 0.000 0.950 9 S CB 1.139 64.353 63.200 0.023 0.000 0.893 9 S HN -0.175 8.103 8.310 0.026 0.047 0.492 10 S N 0.000 115.708 115.700 0.013 0.000 2.498 10 S HA 0.000 4.474 4.470 0.006 0.000 0.327 10 S CA 0.000 58.206 58.200 0.009 0.000 1.107 10 S CB 0.000 63.206 63.200 0.010 0.000 0.593 10 S HN 0.000 8.320 8.310 0.017 0.000 0.517