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_C 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 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.103 109.913 108.800 0.016 0.000 2.184 2 G HA2 -0.198 3.762 3.960 0.000 0.000 0.264 2 G HA3 -0.198 3.762 3.960 0.000 0.000 0.264 2 G C -0.272 174.643 174.900 0.025 0.000 0.975 2 G CA 0.659 45.768 45.100 0.016 0.000 0.642 2 G HN 1.423 nan 8.290 nan 0.000 0.536 3 L N 1.431 122.673 121.223 0.031 0.000 2.283 3 L HA 0.442 4.782 4.340 0.000 0.000 0.281 3 L C 0.860 177.766 176.870 0.060 0.000 1.033 3 L CA -0.903 53.963 54.840 0.043 0.000 0.848 3 L CB 1.011 43.090 42.059 0.033 0.000 1.226 3 L HN 0.084 nan 8.230 nan 0.000 0.429 4 R N 3.596 124.153 120.500 0.095 0.000 2.458 4 R HA 0.053 4.393 4.340 0.000 0.000 0.303 4 R C -1.532 174.838 176.300 0.117 0.000 1.013 4 R CA -1.429 54.756 56.100 0.142 0.000 1.026 4 R CB 0.339 30.799 30.300 0.266 0.000 0.948 4 R HN 0.310 nan 8.270 nan 0.000 0.417 5 P HA -0.183 nan 4.420 nan 0.000 0.217 5 P C 0.509 177.774 177.300 -0.058 0.000 1.148 5 P CA 1.333 64.436 63.100 0.006 0.000 0.828 5 P CB 0.228 31.927 31.700 -0.001 0.000 0.783 6 L N -3.917 117.232 121.223 -0.124 0.000 2.653 6 L HA 0.188 4.528 4.340 0.000 0.000 0.231 6 L C 0.830 177.216 176.870 -0.806 0.000 1.153 6 L CA 0.183 54.765 54.840 -0.430 0.000 0.933 6 L CB -0.188 41.544 42.059 -0.546 0.000 1.175 6 L HN -0.028 nan 8.230 nan 0.000 0.473 7 F N -0.932 119.018 119.950 -0.000 0.000 1.921 7 F HA 0.131 4.658 4.527 -0.000 0.000 0.221 7 F C 2.000 177.800 175.800 -0.000 0.000 1.250 7 F CA -0.337 57.663 58.000 -0.000 0.000 1.296 7 F CB -0.178 38.822 39.000 -0.000 0.000 1.897 7 F HN -0.290 nan 8.300 nan 0.000 0.209 8 E N 1.058 121.392 120.200 0.222 0.000 2.130 8 E HA -0.160 4.190 4.350 0.000 0.000 0.196 8 E C 1.604 178.244 176.600 0.065 0.000 0.998 8 E CA 1.306 57.773 56.400 0.112 0.000 0.806 8 E CB -0.198 29.552 29.700 0.084 0.000 0.738 8 E HN 0.076 nan 8.360 nan 0.000 0.459 9 K N 0.278 120.709 120.400 0.052 0.000 2.504 9 K HA -0.009 4.311 4.320 0.000 0.000 0.195 9 K C 0.843 177.443 176.600 0.001 0.000 1.036 9 K CA 0.676 56.974 56.287 0.020 0.000 0.984 9 K CB 0.229 32.735 32.500 0.009 0.000 0.788 9 K HN 0.120 nan 8.250 nan 0.000 0.488 10 K N -0.757 119.643 120.400 -0.001 0.000 2.477 10 K HA 0.126 4.446 4.320 0.000 0.000 0.208 10 K C -0.141 176.461 176.600 0.003 0.000 1.117 10 K CA 0.011 56.286 56.287 -0.019 0.000 1.039 10 K CB 0.858 33.317 32.500 -0.069 0.000 0.937 10 K HN -0.162 nan 8.250 nan 0.000 0.570 11 S N 0.723 116.440 115.700 0.029 0.000 3.382 11 S HA -0.138 4.332 4.470 0.000 0.000 0.293 11 S C -0.189 174.445 174.600 0.057 0.000 1.262 11 S CA 0.558 58.782 58.200 0.039 0.000 0.969 11 S CB -0.864 62.350 63.200 0.022 0.000 1.136 11 S HN 0.127 nan 8.310 nan 0.000 0.635 12 L N 1.249 122.522 121.223 0.083 0.000 2.375 12 L HA 0.641 4.981 4.340 0.000 0.000 0.268 12 L C 0.803 177.829 176.870 0.260 0.000 1.058 12 L CA 0.273 55.193 54.840 0.133 0.000 0.803 12 L CB 0.743 42.845 42.059 0.073 0.000 1.212 12 L HN 0.063 nan 8.230 nan 0.000 0.451 13 K N 0.033 120.575 120.400 0.237 0.000 2.082 13 K HA 0.542 4.862 4.320 0.000 0.000 0.246 13 K C -1.071 175.601 176.600 0.119 0.000 1.061 13 K CA -0.875 55.507 56.287 0.158 0.000 0.952 13 K CB 1.318 33.854 32.500 0.061 0.000 1.513 13 K HN 0.503 nan 8.250 nan 0.000 0.631 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 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