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 3crf_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSFLPNSEQQ KSVDIVFSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N -0.930 114.764 115.700 -0.011 0.000 2.653 2 S HA 0.629 5.099 4.470 0.000 0.000 0.264 2 S C -1.934 172.660 174.600 -0.010 0.000 1.070 2 S CA -0.708 57.525 58.200 0.055 0.000 0.885 2 S CB 0.140 63.389 63.200 0.082 0.000 1.157 2 S HN 0.847 nan 8.310 nan 0.000 0.479 3 F N 1.323 121.273 119.950 0.001 0.000 2.397 3 F HA 0.605 5.132 4.527 -0.000 0.000 0.331 3 F C 0.112 175.912 175.800 0.001 0.000 1.090 3 F CA -0.527 57.473 58.000 0.001 0.000 1.065 3 F CB 1.028 40.029 39.000 0.001 0.000 1.184 3 F HN 0.303 nan 8.300 nan 0.000 0.499 4 L N 5.965 127.276 121.223 0.145 0.000 2.407 4 L HA 0.293 4.633 4.340 0.000 0.000 0.261 4 L C -1.449 175.479 176.870 0.097 0.000 1.108 4 L CA -1.426 53.469 54.840 0.092 0.000 0.995 4 L CB 0.096 42.180 42.059 0.041 0.000 1.349 4 L HN 0.334 nan 8.230 nan 0.000 0.423 5 P HA -0.195 nan 4.420 nan 0.000 0.216 5 P C 0.870 178.196 177.300 0.044 0.000 1.150 5 P CA 1.208 64.346 63.100 0.062 0.000 0.843 5 P CB 0.210 31.935 31.700 0.041 0.000 0.787 6 N N 0.645 119.367 118.700 0.038 0.000 2.165 6 N HA -0.172 4.568 4.740 0.000 0.000 0.198 6 N C 0.936 176.462 175.510 0.026 0.000 0.999 6 N CA 2.103 55.169 53.050 0.027 0.000 0.893 6 N CB -1.158 37.343 38.487 0.024 0.000 1.025 6 N HN 0.364 nan 8.380 nan 0.000 0.456 7 S N -1.400 114.320 115.700 0.033 0.000 2.558 7 S HA 0.254 4.724 4.470 0.000 0.000 0.238 7 S C -0.289 174.334 174.600 0.039 0.000 1.183 7 S CA -0.872 57.346 58.200 0.029 0.000 1.185 7 S CB 0.387 63.600 63.200 0.021 0.000 1.003 7 S HN 0.279 nan 8.310 nan 0.000 0.478 8 E N 1.589 121.815 120.200 0.044 0.000 2.331 8 E HA 0.314 4.664 4.350 0.000 0.000 0.272 8 E C -0.640 175.979 176.600 0.032 0.000 1.036 8 E CA -0.173 56.255 56.400 0.047 0.000 0.864 8 E CB 0.617 30.345 29.700 0.047 0.000 1.035 8 E HN 0.542 nan 8.360 nan 0.000 0.408 9 Q N 2.854 122.672 119.800 0.030 0.000 2.289 9 Q HA 0.208 4.548 4.340 0.000 0.000 0.270 9 Q C -1.369 174.643 176.000 0.020 0.000 1.038 9 Q CA -0.631 55.185 55.803 0.022 0.000 0.812 9 Q CB 2.421 31.172 28.738 0.020 0.000 1.300 9 Q HN 0.514 nan 8.270 nan 0.000 0.427 10 Q N 1.908 121.717 119.800 0.015 0.000 2.306 10 Q HA 0.612 4.952 4.340 0.000 0.000 0.265 10 Q C -1.578 174.429 176.000 0.012 0.000 1.022 10 Q CA -0.592 55.219 55.803 0.013 0.000 0.853 10 Q CB 1.580 30.324 28.738 0.011 0.000 1.327 10 Q HN 0.422 nan 8.270 nan 0.000 0.449 11 K N 0.815 121.222 120.400 0.012 0.000 2.525 11 K HA 0.505 4.825 4.320 0.000 0.000 0.254 11 K C -1.905 174.701 176.600 0.010 0.000 0.934 11 K CA -0.333 55.960 56.287 0.010 0.000 0.802 11 K CB 2.292 34.798 32.500 0.010 0.000 1.295 11 K HN 0.584 nan 8.250 nan 0.000 0.433 12 S N 1.420 117.125 115.700 0.009 0.000 2.536 12 S HA 0.764 5.234 4.470 0.000 0.000 0.287 12 S C -1.305 173.301 174.600 0.009 0.000 1.101 12 S CA -0.752 57.454 58.200 0.010 0.000 0.950 12 S CB 1.605 64.811 63.200 0.010 0.000 1.056 12 S HN 0.508 nan 8.310 nan 0.000 0.481 13 V N -0.887 119.034 119.914 0.011 0.000 3.181 13 V HA 0.729 4.849 4.120 0.000 0.000 0.308 13 V C -1.829 174.273 176.094 0.013 0.000 1.214 13 V CA -1.107 61.198 62.300 0.008 0.000 1.053 13 V CB 2.146 33.971 31.823 0.003 0.000 1.069 13 V HN 0.637 nan 8.190 nan 0.000 0.441 14 D N 2.459 122.865 120.400 0.010 0.000 2.233 14 D HA 0.582 5.222 4.640 0.000 0.000 0.240 14 D C -0.508 175.798 176.300 0.010 0.000 1.074 14 D CA -0.098 53.913 54.000 0.017 0.000 0.838 14 D CB 1.745 42.554 40.800 0.016 0.000 1.124 14 D HN 0.478 nan 8.370 nan 0.000 0.475 15 I N 2.457 123.045 120.570 0.029 0.000 2.331 15 I HA 0.238 4.408 4.170 0.000 0.000 0.292 15 I C 0.074 176.210 176.117 0.032 0.000 0.998 15 I CA -0.756 60.548 61.300 0.007 0.000 1.267 15 I CB 1.161 39.199 38.000 0.064 0.000 1.386 15 I HN 0.001 nan 8.210 nan 0.000 0.476 16 V N 7.312 127.185 119.914 -0.068 0.000 2.409 16 V HA 0.399 4.519 4.120 0.000 0.000 0.291 16 V C -0.499 175.523 176.094 -0.120 0.000 1.020 16 V CA -0.582 61.710 62.300 -0.013 0.000 0.848 16 V CB 1.397 33.209 31.823 -0.018 0.000 0.990 16 V HN 0.339 nan 8.190 nan 0.000 0.430 17 F N 2.348 122.298 119.950 0.001 0.000 2.404 17 F HA 0.544 5.071 4.527 0.000 0.000 0.354 17 F C 0.888 176.688 175.800 0.001 0.000 1.122 17 F CA -0.031 57.969 58.000 0.001 0.000 1.080 17 F CB 1.760 40.761 39.000 0.001 0.000 1.131 17 F HN 0.407 nan 8.300 nan 0.000 0.471 18 S N 1.866 117.644 115.700 0.130 0.000 2.617 18 S HA 0.856 5.326 4.470 0.000 0.000 0.283 18 S C -0.374 174.277 174.600 0.085 0.000 1.189 18 S CA -0.629 57.620 58.200 0.082 0.000 1.036 18 S CB 1.704 64.925 63.200 0.035 0.000 1.014 18 S HN 0.746 nan 8.310 nan 0.000 0.522 19 S N 0.000 115.735 115.700 0.059 0.000 2.498 19 S HA 0.000 4.470 4.470 0.000 0.000 0.327 19 S CA 0.000 58.228 58.200 0.048 0.000 1.107 19 S CB 0.000 63.233 63.200 0.054 0.000 0.593 19 S HN 0.000 nan 8.310 nan 0.000 0.517