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 2c7u_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLFNTIAVL 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 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.049 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 L N 4.136 125.388 121.223 0.049 0.000 2.464 2 L HA 0.460 4.800 4.340 0.000 0.000 0.264 2 L C 0.744 177.687 176.870 0.121 0.000 1.199 2 L CA -0.390 54.499 54.840 0.081 0.000 0.818 2 L CB 0.294 42.387 42.059 0.057 0.000 1.102 2 L HN 0.719 nan 8.230 nan 0.000 0.473 3 F N 1.094 121.044 119.950 -0.000 0.000 2.545 3 F HA -0.041 4.486 4.527 -0.000 0.000 0.348 3 F C 1.145 176.945 175.800 -0.000 0.000 1.163 3 F CA 0.210 58.210 58.000 -0.000 0.000 1.331 3 F CB 0.530 39.530 39.000 -0.000 0.000 1.138 3 F HN 0.566 nan 8.300 nan 0.000 0.602 4 N N 0.652 118.855 118.700 -0.827 0.000 2.349 4 N HA 0.003 4.743 4.740 0.000 0.000 0.216 4 N C -0.285 174.833 175.510 -0.653 0.000 1.025 4 N CA 0.840 53.544 53.050 -0.577 0.000 1.074 4 N CB -0.004 38.271 38.487 -0.354 0.000 1.323 4 N HN 0.654 nan 8.380 nan 0.000 0.560 5 T N 0.793 114.923 114.554 -0.707 0.000 2.855 5 T HA 0.349 4.699 4.350 0.000 0.000 0.290 5 T C 0.126 174.608 174.700 -0.364 0.000 0.941 5 T CA -0.616 61.247 62.100 -0.394 0.000 1.030 5 T CB -0.956 67.788 68.868 -0.207 0.000 0.935 5 T HN 0.314 nan 8.240 nan 0.000 0.564 6 I N 2.134 122.597 120.570 -0.177 0.000 2.365 6 I HA 0.763 4.933 4.170 0.000 0.000 0.291 6 I C 0.210 176.387 176.117 0.100 0.000 1.004 6 I CA -0.916 60.449 61.300 0.108 0.000 1.311 6 I CB 0.705 38.815 38.000 0.183 0.000 1.401 6 I HN 0.697 nan 8.210 nan 0.000 0.491 7 A N 6.387 129.299 122.820 0.153 0.000 2.371 7 A HA 0.618 4.938 4.320 0.000 0.000 0.257 7 A C 0.074 177.695 177.584 0.062 0.000 1.089 7 A CA -0.541 51.549 52.037 0.089 0.000 0.794 7 A CB 0.333 19.386 19.000 0.089 0.000 1.029 7 A HN 0.733 nan 8.150 nan 0.000 0.488 8 V N 2.699 122.637 119.914 0.040 0.000 2.904 8 V HA 0.365 4.485 4.120 0.000 0.000 0.305 8 V C 0.653 176.762 176.094 0.025 0.000 1.067 8 V CA -0.421 61.896 62.300 0.029 0.000 1.044 8 V CB 1.012 32.847 31.823 0.019 0.000 1.050 8 V HN 0.903 nan 8.190 nan 0.000 0.475 9 L N 0.000 121.235 121.223 0.021 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.850 54.840 0.016 0.000 0.813 9 L CB 0.000 42.068 42.059 0.015 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502