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 2an6_1_E DATA FIRST_RESID 114 DATA SEQUENCE LRPVAMVRPT V 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 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L C 0.000 176.870 176.870 -0.000 0.000 1.165 114 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 114 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 115 R N 2.178 122.678 120.500 -0.000 0.000 2.873 115 R HA 0.890 5.230 4.340 -0.000 0.000 0.264 115 R C -2.512 173.788 176.300 -0.000 0.000 1.026 115 R CA -1.896 54.204 56.100 -0.000 0.000 1.002 115 R CB 0.196 30.496 30.300 -0.000 0.000 1.174 115 R HN 0.233 8.503 8.270 -0.000 0.000 0.488 116 P HA 0.096 4.516 4.420 -0.000 0.000 0.268 116 P C -0.936 176.364 177.300 -0.000 0.000 1.208 116 P CA -0.333 62.767 63.100 -0.000 0.000 0.777 116 P CB 0.549 32.249 31.700 -0.000 0.000 0.875 117 V N 1.256 121.170 119.914 -0.000 0.000 2.540 117 V HA 0.643 4.763 4.120 -0.000 0.000 0.302 117 V C -0.104 175.990 176.094 -0.000 0.000 1.035 117 V CA -0.832 61.468 62.300 -0.000 0.000 0.873 117 V CB 1.705 33.529 31.823 -0.000 0.000 0.992 117 V HN 0.694 8.884 8.190 -0.000 0.000 0.428 118 A N 6.256 129.076 122.820 -0.000 0.000 2.277 118 A HA 0.735 5.055 4.320 -0.000 0.000 0.318 118 A C -0.163 177.421 177.584 -0.000 0.000 1.339 118 A CA -0.550 51.487 52.037 -0.000 0.000 0.875 118 A CB 0.390 19.390 19.000 -0.000 0.000 1.158 118 A HN 0.825 8.975 8.150 -0.000 0.000 0.514 119 M N 3.924 123.524 119.600 -0.000 0.000 2.201 119 M HA 0.244 4.724 4.480 -0.000 0.000 0.345 119 M C -0.695 175.605 176.300 -0.000 0.000 1.352 119 M CA -0.082 55.218 55.300 -0.000 0.000 1.218 119 M CB 0.162 32.762 32.600 -0.000 0.000 1.512 119 M HN 0.343 8.633 8.290 -0.000 0.000 0.447 120 V N 4.073 123.987 119.914 -0.000 0.000 2.612 120 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 120 V C 0.404 176.498 176.094 -0.000 0.000 1.046 120 V CA -0.859 61.441 62.300 -0.000 0.000 0.946 120 V CB 1.776 33.599 31.823 -0.000 0.000 1.003 120 V HN 0.768 8.958 8.190 -0.000 0.000 0.459 121 R N 2.535 123.035 120.500 -0.000 0.000 2.604 121 R HA 0.555 4.895 4.340 -0.000 0.000 0.287 121 R C -2.471 173.829 176.300 -0.000 0.000 0.970 121 R CA -1.627 54.473 56.100 -0.000 0.000 0.946 121 R CB 1.145 31.445 30.300 -0.000 0.000 1.127 121 R HN 0.530 8.800 8.270 -0.000 0.000 0.473 122 P HA 0.089 4.509 4.420 -0.000 0.000 0.271 122 P C -0.411 176.889 177.300 -0.000 0.000 1.216 122 P CA -0.086 63.014 63.100 -0.000 0.000 0.776 122 P CB 0.841 32.541 31.700 -0.000 0.000 0.881 123 T N -1.314 113.240 114.554 -0.000 0.000 2.645 123 T HA 0.746 5.096 4.350 -0.000 0.000 0.273 123 T C -0.320 174.380 174.700 -0.000 0.000 0.960 123 T CA -0.653 61.447 62.100 -0.000 0.000 1.051 123 T CB 0.729 69.597 68.868 -0.000 0.000 1.366 123 T HN 0.148 8.388 8.240 -0.000 0.000 0.536 124 V N 0.000 119.914 119.914 -0.000 0.000 0.000 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 124 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 124 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 124 V HN 0.000 8.190 8.190 -0.000 0.000 0.000