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_Q 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 0.000 176.628 176.600 0.046 0.000 0.988 305 K CA 0.000 56.321 56.287 0.057 0.000 0.838 305 K CB 0.000 32.533 32.500 0.054 0.000 1.064 306 S N 2.235 117.977 115.700 0.072 0.000 2.579 306 S HA 0.717 5.186 4.470 -0.000 0.000 0.272 306 S C -0.928 173.649 174.600 -0.038 0.000 1.141 306 S CA -0.983 57.205 58.200 -0.020 0.000 0.843 306 S CB 1.570 64.744 63.200 -0.044 0.000 1.122 306 S HN 0.372 nan 8.310 nan 0.000 0.468 307 I N 2.083 122.491 120.570 -0.270 0.000 2.569 307 I HA 0.459 4.629 4.170 -0.000 0.000 0.296 307 I C -0.606 175.127 176.117 -0.639 0.000 1.028 307 I CA -0.392 60.691 61.300 -0.361 0.000 1.082 307 I CB 1.905 39.689 38.000 -0.360 0.000 1.264 307 I HN 0.811 nan 8.210 nan 0.000 0.429 308 H N 6.446 125.249 119.070 -0.445 0.000 2.658 308 H HA 0.565 5.120 4.556 -0.001 0.000 0.337 308 H C -0.755 174.320 175.328 -0.422 0.000 1.009 308 H CA -0.425 55.430 56.048 -0.322 0.000 1.231 308 H CB 2.669 32.326 29.762 -0.174 0.000 1.508 308 H HN 0.366 nan 8.280 nan 0.000 0.517 313 P HA 0.343 nan 4.420 nan 0.000 0.268 313 P C 1.130 178.437 177.300 0.013 0.000 1.205 313 P CA 1.362 64.472 63.100 0.016 0.000 0.771 313 P CB 1.090 32.797 31.700 0.011 0.000 0.858 314 G N 2.061 110.871 108.800 0.017 0.000 2.196 314 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.268 314 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.268 314 G C 0.374 175.277 174.900 0.006 0.000 0.975 314 G CA 0.240 45.347 45.100 0.011 0.000 0.648 314 G HN 0.637 nan 8.290 nan 0.000 0.538 315 R N 0.282 120.787 120.500 0.009 0.000 2.540 315 R HA 0.698 5.038 4.340 -0.000 0.000 0.287 315 R C 0.586 176.898 176.300 0.020 0.000 0.980 315 R CA 0.066 56.160 56.100 -0.010 0.000 0.966 315 R CB 1.191 31.483 30.300 -0.014 0.000 1.106 315 R HN 0.439 nan 8.270 nan 0.000 0.480 316 A N 2.509 125.328 122.820 -0.001 0.000 2.354 316 A HA 0.160 4.480 4.320 -0.000 0.000 0.269 316 A C 0.418 178.067 177.584 0.110 0.000 1.109 316 A CA -0.353 51.724 52.037 0.067 0.000 0.800 316 A CB 0.128 19.161 19.000 0.055 0.000 1.045 316 A HN 0.817 nan 8.150 nan 0.000 0.489 317 F N 1.918 121.858 119.950 -0.017 0.000 1.990 317 F HA -0.115 4.412 4.527 0.001 0.000 0.297 317 F C 0.805 176.582 175.800 -0.040 0.000 1.199 317 F CA 2.019 59.943 58.000 -0.127 0.000 1.184 317 F CB -0.644 38.117 39.000 -0.397 0.000 0.956 317 F HN 0.600 nan 8.300 nan 0.000 0.503 318 Y N -0.283 120.217 120.300 0.334 0.000 2.457 318 Y HA 0.412 4.962 4.550 -0.000 0.000 0.341 318 Y C 0.485 176.500 175.900 0.193 0.000 1.240 318 Y CA -0.312 57.924 58.100 0.226 0.000 1.437 318 Y CB -0.130 38.439 38.460 0.183 0.000 1.328 318 Y HN 0.268 nan 8.280 nan 0.000 0.588 319 A N 0.000 123.035 122.820 0.359 0.000 0.000 319 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 319 A CA 0.000 52.180 52.037 0.238 0.000 0.000 319 A CB 0.000 19.114 19.000 0.190 0.000 0.000 319 A HN 0.000 nan 8.150 nan 0.000 0.000