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 2b1a_1_P DATA FIRST_RESID 303 DATA SEQUENCE TRKSIHLXXG PGRAFYAT 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 303 T HA 0.000 nan 4.350 nan 0.000 0.228 303 T C 0.000 174.701 174.700 0.001 0.000 1.109 303 T CA 0.000 62.105 62.100 0.009 0.000 1.349 303 T CB 0.000 68.876 68.868 0.013 0.000 0.612 304 R N 0.467 120.968 120.500 0.001 0.000 3.653 304 R HA -0.124 4.216 4.340 -0.000 0.000 0.485 304 R C 1.208 177.492 176.300 -0.026 0.000 0.840 304 R CA 1.788 57.884 56.100 -0.008 0.000 1.409 304 R CB -2.172 28.127 30.300 -0.002 0.000 2.089 304 R HN 0.727 nan 8.270 nan 0.000 0.482 305 K N 1.870 122.254 120.400 -0.028 0.000 2.167 305 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 305 K C 0.183 176.795 176.600 0.019 0.000 1.052 305 K CA 1.036 57.295 56.287 -0.046 0.000 0.956 305 K CB 0.154 32.614 32.500 -0.068 0.000 0.735 305 K HN 0.367 nan 8.250 nan 0.000 0.451 306 S N 0.861 116.574 115.700 0.022 0.000 2.549 306 S HA 0.212 4.682 4.470 -0.000 0.000 0.283 306 S C 0.135 174.680 174.600 -0.092 0.000 1.320 306 S CA -0.550 57.668 58.200 0.030 0.000 1.058 306 S CB 0.699 63.874 63.200 -0.043 0.000 0.882 306 S HN 0.168 nan 8.310 nan 0.000 0.498 307 I N 2.684 123.265 120.570 0.018 0.000 2.339 307 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 307 I C -0.358 175.729 176.117 -0.050 0.000 0.994 307 I CA -0.720 60.575 61.300 -0.008 0.000 1.191 307 I CB 0.948 39.035 38.000 0.146 0.000 1.343 307 I HN 0.728 nan 8.210 nan 0.000 0.458 308 H N 6.415 125.541 119.070 0.093 0.000 2.846 308 H HA 0.326 4.882 4.556 -0.000 0.000 0.278 308 H C -0.001 175.365 175.328 0.065 0.000 1.117 308 H CA -0.502 55.589 56.048 0.070 0.000 1.406 308 H CB 0.445 30.236 29.762 0.049 0.000 1.445 308 H HN 0.374 nan 8.280 nan 0.000 0.469 313 P HA 0.354 nan 4.420 nan 0.000 0.263 313 P C 0.937 178.243 177.300 0.011 0.000 1.195 313 P CA 1.693 64.793 63.100 0.001 0.000 0.762 313 P CB 0.862 32.561 31.700 -0.003 0.000 0.799 314 G N 2.574 111.378 108.800 0.007 0.000 2.155 314 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 314 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 314 G C 0.054 174.973 174.900 0.031 0.000 0.983 314 G CA -0.199 44.910 45.100 0.015 0.000 0.676 314 G HN 0.621 nan 8.290 nan 0.000 0.528 315 R N -0.619 119.915 120.500 0.058 0.000 2.673 315 R HA 0.790 5.130 4.340 -0.000 0.000 0.281 315 R C -0.423 175.942 176.300 0.109 0.000 0.991 315 R CA -0.091 56.044 56.100 0.059 0.000 0.896 315 R CB 2.238 32.566 30.300 0.048 0.000 1.201 315 R HN 0.951 nan 8.270 nan 0.000 0.457 316 A N 2.236 125.095 122.820 0.066 0.000 2.604 316 A HA 0.704 5.024 4.320 -0.000 0.000 0.295 316 A C -1.870 175.699 177.584 -0.025 0.000 1.067 316 A CA -0.604 51.478 52.037 0.075 0.000 0.683 316 A CB 1.221 20.266 19.000 0.074 0.000 1.281 316 A HN 0.515 nan 8.150 nan 0.000 0.407 317 F N -0.095 119.796 119.950 -0.100 0.000 2.483 317 F HA 0.593 5.120 4.527 0.000 0.000 0.329 317 F C 0.105 175.813 175.800 -0.154 0.000 1.064 317 F CA 0.267 58.121 58.000 -0.242 0.000 0.986 317 F CB 1.086 39.833 39.000 -0.421 0.000 1.218 317 F HN 0.645 nan 8.300 nan 0.000 0.484 318 Y N -0.131 120.250 120.300 0.135 0.000 3.491 318 Y HA -0.180 4.370 4.550 -0.000 0.000 0.215 318 Y C 0.348 176.248 175.900 -0.000 0.000 1.219 318 Y CA -0.234 57.908 58.100 0.070 0.000 1.485 318 Y CB -2.211 36.302 38.460 0.087 0.000 1.450 318 Y HN 0.544 nan 8.280 nan 0.000 0.603 319 A N -0.051 122.793 122.820 0.040 0.000 2.257 319 A HA 0.871 5.191 4.320 -0.000 0.000 0.289 319 A C 0.789 178.383 177.584 0.018 0.000 1.095 319 A CA 0.382 52.430 52.037 0.019 0.000 0.836 319 A CB 0.752 19.742 19.000 -0.017 0.000 1.111 319 A HN 0.584 nan 8.150 nan 0.000 0.497 320 T N 0.000 114.564 114.554 0.016 0.000 0.000 320 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 320 T CA 0.000 62.109 62.100 0.015 0.000 0.000 320 T CB 0.000 68.882 68.868 0.023 0.000 0.000 320 T HN 0.000 nan 8.240 nan 0.000 0.000