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 2cch_1_F DATA FIRST_RESID 1 DATA SEQUENCE HTLKGRRLVF DN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.326 175.328 -0.003 0.000 0.993 1 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 1 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 2 T N 1.631 116.240 114.554 0.093 0.000 2.732 2 T HA -0.074 4.271 4.350 -0.009 0.000 0.261 2 T C 1.092 175.827 174.700 0.058 0.000 1.040 2 T CA 0.438 62.572 62.100 0.057 0.000 1.145 2 T CB 0.074 68.961 68.868 0.032 0.000 0.866 2 T HN 0.232 nan 8.240 nan 0.000 0.427 3 L N 2.767 124.029 121.223 0.064 0.000 2.433 3 L HA 0.267 4.602 4.340 -0.009 0.000 0.275 3 L C -0.187 176.701 176.870 0.030 0.000 1.128 3 L CA -0.046 54.818 54.840 0.040 0.000 0.875 3 L CB 0.061 42.140 42.059 0.034 0.000 1.171 3 L HN -0.053 nan 8.230 nan 0.000 0.463 4 K N 3.508 123.909 120.400 0.001 0.000 2.118 4 K HA 0.539 4.854 4.320 -0.009 0.000 0.264 4 K C 0.423 176.989 176.600 -0.057 0.000 1.000 4 K CA -0.032 56.236 56.287 -0.032 0.000 0.929 4 K CB 0.649 33.136 32.500 -0.021 0.000 1.021 4 K HN 0.823 nan 8.250 nan 0.000 0.463 5 G N 1.296 110.042 108.800 -0.090 0.000 2.368 5 G HA2 -0.046 3.909 3.960 -0.009 0.000 0.233 5 G HA3 -0.046 3.909 3.960 -0.009 0.000 0.233 5 G C -0.536 174.330 174.900 -0.057 0.000 1.267 5 G CA 0.033 45.085 45.100 -0.080 0.000 0.873 5 G HN 0.527 nan 8.290 nan 0.000 0.539 6 R N 1.428 121.896 120.500 -0.054 0.000 2.522 6 R HA 0.307 4.641 4.340 -0.009 0.000 0.283 6 R C -0.442 175.821 176.300 -0.062 0.000 1.074 6 R CA -0.881 55.185 56.100 -0.057 0.000 0.925 6 R CB 1.398 31.663 30.300 -0.059 0.000 1.205 6 R HN 0.621 nan 8.270 nan 0.000 0.436 7 R N 5.670 126.130 120.500 -0.067 0.000 2.248 7 R HA 0.238 4.573 4.340 -0.009 0.000 0.328 7 R C -0.470 175.745 176.300 -0.140 0.000 1.067 7 R CA -0.316 55.738 56.100 -0.076 0.000 0.924 7 R CB 0.462 30.729 30.300 -0.056 0.000 1.013 7 R HN 0.545 nan 8.270 nan 0.000 0.454 8 L N 4.832 125.933 121.223 -0.202 0.000 2.453 8 L HA 0.149 4.483 4.340 -0.009 0.000 0.272 8 L C -0.240 176.272 176.870 -0.597 0.000 1.182 8 L CA -0.332 54.238 54.840 -0.449 0.000 0.858 8 L CB 1.236 42.931 42.059 -0.607 0.000 1.120 8 L HN 0.383 nan 8.230 nan 0.000 0.474 9 V N 4.539 124.101 119.914 -0.587 0.000 2.370 9 V HA 0.296 4.411 4.120 -0.009 0.000 0.283 9 V C -0.339 175.482 176.094 -0.455 0.000 1.023 9 V CA -0.177 61.891 62.300 -0.387 0.000 0.857 9 V CB 1.207 32.919 31.823 -0.184 0.000 0.985 9 V HN 0.425 nan 8.190 nan 0.000 0.443 10 F N 2.867 122.815 119.950 -0.003 0.000 2.453 10 F HA 0.393 4.920 4.527 -0.000 0.000 0.358 10 F C 0.536 176.335 175.800 -0.002 0.000 1.129 10 F CA -0.913 57.086 58.000 -0.002 0.000 1.200 10 F CB 0.790 39.789 39.000 -0.002 0.000 1.431 10 F HN 0.459 nan 8.300 nan 0.000 0.503 11 D N 1.819 122.298 120.400 0.131 0.000 2.368 11 D HA 0.153 4.787 4.640 -0.009 0.000 0.240 11 D C -0.198 176.160 176.300 0.097 0.000 1.169 11 D CA 0.294 54.346 54.000 0.086 0.000 0.906 11 D CB 0.904 41.732 40.800 0.046 0.000 1.187 11 D HN 0.424 nan 8.370 nan 0.000 0.435 12 N N 0.000 118.738 118.700 0.063 0.000 1.763 12 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 12 N CA 0.000 53.075 53.050 0.043 0.000 0.885 12 N CB 0.000 38.505 38.487 0.030 0.000 1.341 12 N HN 0.000 nan 8.380 nan 0.000 0.667