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 1fo0_1_P DATA FIRST_RESID 1 DATA SEQUENCE INFDFNTI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.151 176.117 0.057 0.000 1.063 1 I CA 0.000 61.324 61.300 0.040 0.000 1.566 1 I CB 0.000 38.017 38.000 0.029 0.000 1.214 2 N N 2.275 121.022 118.700 0.078 0.000 2.263 2 N HA 0.386 5.126 4.740 -0.000 0.000 0.239 2 N C -1.076 174.501 175.510 0.111 0.000 1.317 2 N CA 0.030 53.153 53.050 0.122 0.000 0.909 2 N CB 0.545 39.135 38.487 0.172 0.000 1.171 2 N HN 0.601 nan 8.380 nan 0.000 0.492 3 F N -0.164 119.695 119.950 -0.152 0.000 2.450 3 F HA 0.346 4.873 4.527 -0.000 0.000 0.328 3 F C -0.089 175.470 175.800 -0.401 0.000 1.068 3 F CA -0.820 56.972 58.000 -0.347 0.000 1.007 3 F CB 0.923 39.572 39.000 -0.583 0.000 1.251 3 F HN 0.303 nan 8.300 nan 0.000 0.492 4 D N 4.225 123.973 120.400 -1.087 0.000 2.456 4 D HA 0.125 4.765 4.640 -0.000 0.000 0.219 4 D C -0.822 174.787 176.300 -1.152 0.000 1.126 4 D CA 0.182 53.691 54.000 -0.819 0.000 0.890 4 D CB 0.142 40.581 40.800 -0.602 0.000 1.025 4 D HN 0.198 nan 8.370 nan 0.000 0.511 5 F N 2.029 121.739 119.950 -0.399 0.000 2.504 5 F HA 0.073 4.600 4.527 0.000 0.000 0.369 5 F C 1.554 177.298 175.800 -0.093 0.000 1.082 5 F CA -0.203 57.725 58.000 -0.121 0.000 1.216 5 F CB 0.458 39.491 39.000 0.055 0.000 1.108 5 F HN 0.106 nan 8.300 nan 0.000 0.554 6 N N 0.558 119.335 118.700 0.129 0.000 2.443 6 N HA 0.328 5.068 4.740 -0.000 0.000 0.294 6 N C 0.036 175.621 175.510 0.124 0.000 1.289 6 N CA -0.002 53.099 53.050 0.085 0.000 0.966 6 N CB 0.665 39.191 38.487 0.066 0.000 1.122 6 N HN 0.621 nan 8.380 nan 0.000 0.569 7 T N -2.109 112.494 114.554 0.081 0.000 2.938 7 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 7 T C 0.679 175.418 174.700 0.065 0.000 1.028 7 T CA -0.812 61.329 62.100 0.069 0.000 1.005 7 T CB 0.715 69.607 68.868 0.041 0.000 1.157 7 T HN 0.432 nan 8.240 nan 0.000 0.550 8 I N 0.000 120.600 120.570 0.050 0.000 2.984 8 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 8 I CA 0.000 61.325 61.300 0.042 0.000 1.566 8 I CB 0.000 38.020 38.000 0.033 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494