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 3c2a_1_P DATA FIRST_RESID 305 DATA SEQUENCE KSIHLXXGPG RAFYA 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 305 K HA 0.000 nan 4.320 nan 0.000 0.191 305 K C 0.000 176.619 176.600 0.032 0.000 0.988 305 K CA 0.000 56.324 56.287 0.062 0.000 0.838 305 K CB 0.000 32.542 32.500 0.070 0.000 1.064 306 S N 2.829 118.558 115.700 0.047 0.000 2.619 306 S HA 0.537 5.007 4.470 0.000 0.000 0.280 306 S C -0.878 173.652 174.600 -0.117 0.000 1.150 306 S CA -0.814 57.354 58.200 -0.054 0.000 0.978 306 S CB 0.863 64.079 63.200 0.026 0.000 1.041 306 S HN 0.332 nan 8.310 nan 0.000 0.485 307 I N 3.584 123.952 120.570 -0.337 0.000 2.392 307 I HA 0.393 4.563 4.170 0.000 0.000 0.295 307 I C -0.007 175.714 176.117 -0.661 0.000 0.985 307 I CA -0.379 60.604 61.300 -0.529 0.000 1.221 307 I CB 0.977 38.617 38.000 -0.600 0.000 1.366 307 I HN 0.636 nan 8.210 nan 0.000 0.467 308 H N 6.687 125.466 119.070 -0.485 0.000 2.800 308 H HA 0.548 5.104 4.556 0.000 0.000 0.322 308 H C -0.574 174.590 175.328 -0.273 0.000 0.979 308 H CA -0.401 55.480 56.048 -0.278 0.000 1.277 308 H CB 2.249 31.922 29.762 -0.149 0.000 1.484 308 H HN 0.394 nan 8.280 nan 0.000 0.512 313 P HA 0.401 nan 4.420 nan 0.000 0.276 313 P C 0.969 178.282 177.300 0.021 0.000 1.230 313 P CA 1.241 64.355 63.100 0.023 0.000 0.776 313 P CB 1.215 32.925 31.700 0.016 0.000 0.888 314 G N 2.204 111.018 108.800 0.024 0.000 2.184 314 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 314 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 314 G C 0.306 175.215 174.900 0.015 0.000 0.975 314 G CA -0.055 45.056 45.100 0.018 0.000 0.642 314 G HN 0.604 nan 8.290 nan 0.000 0.536 315 R N 0.632 121.148 120.500 0.026 0.000 2.297 315 R HA 0.666 5.006 4.340 0.000 0.000 0.308 315 R C 0.730 177.054 176.300 0.041 0.000 1.029 315 R CA 0.435 56.542 56.100 0.012 0.000 0.929 315 R CB 1.125 31.445 30.300 0.034 0.000 1.046 315 R HN 0.590 nan 8.270 nan 0.000 0.461 316 A N 5.087 127.904 122.820 -0.005 0.000 2.770 316 A HA 0.019 4.339 4.320 0.000 0.000 0.292 316 A C 1.061 178.725 177.584 0.135 0.000 1.604 316 A CA -0.147 51.928 52.037 0.063 0.000 1.271 316 A CB -1.044 17.969 19.000 0.022 0.000 1.075 316 A HN 0.972 nan 8.150 nan 0.000 0.573 317 F N 2.841 122.794 119.950 0.005 0.000 2.080 317 F HA -0.315 4.212 4.527 -0.000 0.000 0.289 317 F C 0.687 176.428 175.800 -0.099 0.000 1.101 317 F CA 2.169 60.113 58.000 -0.092 0.000 1.267 317 F CB -0.387 38.470 39.000 -0.239 0.000 0.943 317 F HN 0.580 nan 8.300 nan 0.000 0.508 318 Y N -0.744 119.800 120.300 0.406 0.000 2.316 318 Y HA 0.530 5.080 4.550 0.000 0.000 0.324 318 Y C 0.486 176.491 175.900 0.176 0.000 1.267 318 Y CA -0.394 57.870 58.100 0.274 0.000 1.311 318 Y CB 0.878 39.483 38.460 0.241 0.000 1.267 318 Y HN 0.199 nan 8.280 nan 0.000 0.516 319 A N 0.000 123.020 122.820 0.334 0.000 0.000 319 A HA 0.000 4.320 4.320 0.000 0.000 0.000 319 A CA 0.000 52.161 52.037 0.207 0.000 0.000 319 A CB 0.000 19.139 19.000 0.232 0.000 0.000 319 A HN 0.000 nan 8.150 nan 0.000 0.000