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 2h4j_1_D DATA FIRST_RESID 4 DATA SEQUENCE QSTSRHKKLM F 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.941 176.000 -0.099 0.000 1.003 4 Q CA 0.000 55.765 55.803 -0.063 0.000 1.022 4 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 5 S N 1.214 116.849 115.700 -0.108 0.000 2.500 5 S HA -0.120 4.351 4.470 0.000 0.000 0.239 5 S C 1.777 176.125 174.600 -0.420 0.000 0.989 5 S CA 1.712 59.815 58.200 -0.162 0.000 0.951 5 S CB -0.699 62.451 63.200 -0.084 0.000 0.759 5 S HN 0.471 nan 8.310 nan 0.000 0.523 6 T N -0.671 113.647 114.554 -0.394 0.000 2.995 6 T HA 0.036 4.386 4.350 0.000 0.000 0.269 6 T C 1.825 176.321 174.700 -0.341 0.000 1.091 6 T CA 1.155 62.942 62.100 -0.521 0.000 1.128 6 T CB -0.656 68.093 68.868 -0.198 0.000 0.891 6 T HN 0.402 nan 8.240 nan 0.000 0.492 7 S N 1.546 117.123 115.700 -0.205 0.000 2.402 7 S HA 0.020 4.490 4.470 0.000 0.000 0.229 7 S C 2.178 176.723 174.600 -0.092 0.000 1.021 7 S CA 0.516 58.650 58.200 -0.109 0.000 0.974 7 S CB -0.230 62.929 63.200 -0.070 0.000 0.800 7 S HN 0.541 nan 8.310 nan 0.000 0.484 8 R N 0.541 120.959 120.500 -0.137 0.000 2.152 8 R HA -0.051 4.289 4.340 0.000 0.000 0.232 8 R C 1.814 178.154 176.300 0.067 0.000 1.117 8 R CA 1.257 57.334 56.100 -0.040 0.000 0.981 8 R CB -0.447 29.836 30.300 -0.028 0.000 0.870 8 R HN 0.649 nan 8.270 nan 0.000 0.451 9 H N 0.076 119.146 119.070 -0.000 0.000 2.491 9 H HA 0.036 4.592 4.556 -0.000 0.000 0.290 9 H C 0.224 175.552 175.328 -0.000 0.000 1.050 9 H CA 0.318 56.366 56.048 -0.000 0.000 1.309 9 H CB 0.183 29.945 29.762 -0.000 0.000 1.392 9 H HN -0.016 nan 8.280 nan 0.000 0.554 10 K N 1.950 122.408 120.400 0.097 0.000 2.156 10 K HA 0.149 4.469 4.320 0.000 0.000 0.271 10 K C -0.096 176.525 176.600 0.035 0.000 0.995 10 K CA -0.633 55.688 56.287 0.055 0.000 0.890 10 K CB 1.821 34.337 32.500 0.028 0.000 1.073 10 K HN 0.010 nan 8.250 nan 0.000 0.454 11 K N 4.500 124.917 120.400 0.029 0.000 2.402 11 K HA 0.126 4.446 4.320 0.000 0.000 0.285 11 K C -1.023 175.585 176.600 0.013 0.000 1.054 11 K CA 0.236 56.535 56.287 0.019 0.000 1.001 11 K CB 0.088 32.598 32.500 0.016 0.000 0.946 11 K HN 0.451 nan 8.250 nan 0.000 0.473 12 L N 4.251 125.481 121.223 0.011 0.000 2.466 12 L HA 0.448 4.788 4.340 0.000 0.000 0.258 12 L C -0.809 176.065 176.870 0.005 0.000 0.973 12 L CA -0.949 53.895 54.840 0.006 0.000 0.826 12 L CB 2.169 44.230 42.059 0.004 0.000 1.372 12 L HN 0.620 nan 8.230 nan 0.000 0.409 13 M N 2.914 122.516 119.600 0.004 0.000 2.101 13 M HA 0.742 5.222 4.480 0.000 0.000 0.340 13 M C -0.937 175.364 176.300 0.002 0.000 1.057 13 M CA -0.161 55.140 55.300 0.003 0.000 0.984 13 M CB 0.903 33.505 32.600 0.003 0.000 1.560 13 M HN 0.578 nan 8.290 nan 0.000 0.435 14 F N 0.000 119.951 119.950 0.002 0.000 0.000 14 F HA 0.000 4.527 4.527 0.000 0.000 0.000 14 F CA 0.000 58.001 58.000 0.001 0.000 0.000 14 F CB 0.000 39.000 39.000 0.000 0.000 0.000 14 F HN 0.000 nan 8.300 nan 0.000 0.000