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 3edx_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLKD 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.677 109.485 108.800 0.014 0.000 2.228 2 G HA2 -0.231 3.730 3.960 0.001 0.000 0.270 2 G HA3 -0.231 3.730 3.960 0.001 0.000 0.270 2 G C -0.188 174.726 174.900 0.023 0.000 0.976 2 G CA 0.826 45.935 45.100 0.014 0.000 0.636 2 G HN 1.345 nan 8.290 nan 0.000 0.542 3 L N 1.279 122.520 121.223 0.029 0.000 2.264 3 L HA 0.437 4.778 4.340 0.001 0.000 0.287 3 L C 0.941 177.845 176.870 0.058 0.000 1.039 3 L CA -0.837 54.028 54.840 0.041 0.000 0.829 3 L CB 1.025 43.103 42.059 0.032 0.000 1.211 3 L HN 0.098 nan 8.230 nan 0.000 0.427 4 R N 4.127 124.683 120.500 0.092 0.000 2.401 4 R HA 0.116 4.456 4.340 0.001 0.000 0.299 4 R C -1.579 174.790 176.300 0.113 0.000 1.064 4 R CA -1.513 54.669 56.100 0.137 0.000 1.000 4 R CB 0.655 31.108 30.300 0.254 0.000 0.973 4 R HN 0.322 nan 8.270 nan 0.000 0.438 5 P HA -0.166 nan 4.420 nan 0.000 0.215 5 P C 0.645 177.919 177.300 -0.043 0.000 1.157 5 P CA 1.336 64.444 63.100 0.014 0.000 0.868 5 P CB 0.207 31.911 31.700 0.007 0.000 0.788 6 L N -3.756 117.412 121.223 -0.092 0.000 2.599 6 L HA 0.081 4.422 4.340 0.001 0.000 0.230 6 L C 1.088 177.505 176.870 -0.754 0.000 1.141 6 L CA 0.489 55.106 54.840 -0.372 0.000 0.877 6 L CB -0.294 41.503 42.059 -0.435 0.000 1.009 6 L HN -0.028 nan 8.230 nan 0.000 0.447 7 F N -1.113 118.837 119.950 -0.000 0.000 1.948 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.221 7 F C 2.061 177.861 175.800 -0.000 0.000 1.234 7 F CA -0.347 57.653 58.000 -0.000 0.000 1.301 7 F CB -0.279 38.721 39.000 -0.000 0.000 1.848 7 F HN -0.314 nan 8.300 nan 0.000 0.260 8 E N 1.028 121.361 120.200 0.222 0.000 2.130 8 E HA -0.177 4.174 4.350 0.001 0.000 0.196 8 E C 1.782 178.420 176.600 0.063 0.000 0.998 8 E CA 1.379 57.846 56.400 0.112 0.000 0.806 8 E CB -0.178 29.573 29.700 0.086 0.000 0.738 8 E HN 0.090 nan 8.360 nan 0.000 0.459 9 K N 0.357 120.786 120.400 0.048 0.000 2.211 9 K HA -0.031 4.289 4.320 0.001 0.000 0.203 9 K C 1.244 177.844 176.600 -0.001 0.000 1.050 9 K CA 0.927 57.224 56.287 0.018 0.000 0.945 9 K CB 0.083 32.588 32.500 0.009 0.000 0.732 9 K HN 0.128 nan 8.250 nan 0.000 0.451 10 K N 0.229 120.621 120.400 -0.014 0.000 2.372 10 K HA 0.135 4.455 4.320 0.001 0.000 0.200 10 K C -0.119 176.475 176.600 -0.010 0.000 1.022 10 K CA -0.021 56.247 56.287 -0.032 0.000 1.125 10 K CB 0.510 32.961 32.500 -0.083 0.000 0.855 10 K HN -0.126 nan 8.250 nan 0.000 0.524 11 S N 0.822 116.533 115.700 0.017 0.000 3.635 11 S HA -0.143 4.327 4.470 0.001 0.000 0.328 11 S C -0.378 174.247 174.600 0.042 0.000 1.135 11 S CA 0.453 58.671 58.200 0.030 0.000 0.942 11 S CB -0.886 62.324 63.200 0.016 0.000 0.930 11 S HN 0.172 nan 8.310 nan 0.000 0.512 12 L N 0.998 122.258 121.223 0.062 0.000 2.325 12 L HA 0.616 4.957 4.340 0.001 0.000 0.278 12 L C 0.576 177.600 176.870 0.255 0.000 1.023 12 L CA 0.147 55.046 54.840 0.098 0.000 0.811 12 L CB 1.267 43.319 42.059 -0.011 0.000 1.249 12 L HN 0.055 nan 8.230 nan 0.000 0.431 13 K N 0.540 121.082 120.400 0.236 0.000 2.400 13 K HA 0.469 4.789 4.320 0.001 0.000 0.249 13 K C -0.915 175.813 176.600 0.213 0.000 1.069 13 K CA -0.919 55.488 56.287 0.201 0.000 0.965 13 K CB 1.090 33.640 32.500 0.083 0.000 1.365 13 K HN 0.605 nan 8.250 nan 0.000 0.539 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.641 4.640 0.001 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683