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 1juq_1_F DATA FIRST_RESID 307 DATA SEQUENCE DDHLLPM 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 307 D HA 0.000 nan 4.640 nan 0.000 0.175 307 D C 0.000 176.200 176.300 -0.166 0.000 2.045 307 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 307 D CB 0.000 40.743 40.800 -0.096 0.000 0.688 308 D N 0.439 120.767 120.400 -0.120 0.000 2.414 308 D HA 0.264 4.901 4.640 -0.005 0.000 0.251 308 D C 0.093 176.269 176.300 -0.207 0.000 1.252 308 D CA 0.161 54.091 54.000 -0.117 0.000 0.999 308 D CB 0.222 41.016 40.800 -0.010 0.000 1.093 308 D HN 0.382 nan 8.370 nan 0.000 0.515 309 H N -0.850 118.220 119.070 -0.000 0.000 2.499 309 H HA 0.308 4.864 4.556 -0.000 0.000 0.352 309 H C -0.258 175.070 175.328 -0.000 0.000 1.237 309 H CA -0.945 55.103 56.048 -0.000 0.000 1.343 309 H CB 0.538 30.300 29.762 -0.000 0.000 1.578 309 H HN 0.080 nan 8.280 nan 0.000 0.577 310 L N 2.183 123.482 121.223 0.127 0.000 2.584 310 L HA 0.017 4.355 4.340 -0.005 0.000 0.272 310 L C -0.399 176.509 176.870 0.063 0.000 1.195 310 L CA -0.086 54.794 54.840 0.067 0.000 0.920 310 L CB -0.598 41.492 42.059 0.051 0.000 1.173 310 L HN 0.494 nan 8.230 nan 0.000 0.489 311 L N 8.296 129.546 121.223 0.043 0.000 2.628 311 L HA 0.087 4.424 4.340 -0.005 0.000 0.292 311 L C -1.855 175.030 176.870 0.025 0.000 1.250 311 L CA -0.104 54.756 54.840 0.033 0.000 0.892 311 L CB -0.472 41.600 42.059 0.022 0.000 1.138 311 L HN 0.650 nan 8.230 nan 0.000 0.502 312 P HA 0.342 nan 4.420 nan 0.000 0.272 312 P C -0.606 176.698 177.300 0.008 0.000 1.240 312 P CA -0.219 62.887 63.100 0.010 0.000 0.791 312 P CB 0.661 32.364 31.700 0.004 0.000 0.978 313 M N 0.000 119.603 119.600 0.004 0.000 2.572 313 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 313 M CA 0.000 55.302 55.300 0.004 0.000 0.988 313 M CB 0.000 32.603 32.600 0.005 0.000 1.302 313 M HN 0.000 nan 8.290 nan 0.000 0.411