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 2bba_1_P DATA FIRST_RESID 251 DATA SEQUENCE NYLFSPNGPI ARAW 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 251 N HA 0.000 nan 4.740 nan 0.000 0.220 251 N C 0.000 175.515 175.510 0.008 0.000 1.280 251 N CA 0.000 53.061 53.050 0.019 0.000 0.885 251 N CB 0.000 38.488 38.487 0.001 0.000 1.341 252 Y N 4.390 124.657 120.300 -0.055 0.000 2.650 252 Y HA 0.111 4.661 4.550 -0.000 0.000 0.331 252 Y C 0.486 176.351 175.900 -0.059 0.000 1.165 252 Y CA 0.670 58.726 58.100 -0.073 0.000 1.473 252 Y CB 0.616 39.052 38.460 -0.041 0.000 1.224 252 Y HN 0.576 nan 8.280 nan 0.000 0.533 253 L N 6.417 127.271 121.223 -0.617 0.000 2.547 253 L HA 0.257 4.597 4.340 -0.000 0.000 0.218 253 L C -0.724 175.959 176.870 -0.311 0.000 1.048 253 L CA -0.035 54.607 54.840 -0.329 0.000 0.859 253 L CB 0.176 42.112 42.059 -0.205 0.000 1.128 253 L HN 0.627 nan 8.230 nan 0.000 0.483 254 F N -3.578 115.948 119.950 -0.707 0.000 2.858 254 F HA 0.525 5.052 4.527 -0.000 0.000 0.319 254 F C -0.496 175.063 175.800 -0.401 0.000 1.166 254 F CA -1.354 56.402 58.000 -0.408 0.000 0.899 254 F CB 0.993 39.932 39.000 -0.100 0.000 1.332 254 F HN -0.340 nan 8.300 nan 0.000 0.461 255 S N 1.468 117.340 115.700 0.288 0.000 2.586 255 S HA 0.489 4.959 4.470 -0.000 0.000 0.274 255 S C -1.576 173.190 174.600 0.278 0.000 1.281 255 S CA -1.326 57.044 58.200 0.283 0.000 1.035 255 S CB 0.908 64.278 63.200 0.284 0.000 0.962 255 S HN 0.593 nan 8.310 nan 0.000 0.512 256 P HA 0.055 nan 4.420 nan 0.000 0.230 256 P C -0.016 177.383 177.300 0.164 0.000 1.158 256 P CA 0.715 63.919 63.100 0.173 0.000 0.769 256 P CB 0.012 31.776 31.700 0.106 0.000 0.807 257 N N -0.610 118.179 118.700 0.149 0.000 2.200 257 N HA 0.154 4.893 4.740 -0.000 0.000 0.224 257 N C 0.961 176.526 175.510 0.092 0.000 1.179 257 N CA 0.159 53.273 53.050 0.107 0.000 0.877 257 N CB 0.903 39.443 38.487 0.088 0.000 1.072 257 N HN 0.120 nan 8.380 nan 0.000 0.519 258 G N 0.880 109.745 108.800 0.110 0.000 2.753 258 G HA2 0.362 4.322 3.960 -0.000 0.000 0.285 258 G HA3 0.362 4.322 3.960 -0.000 0.000 0.285 258 G C -1.695 173.210 174.900 0.009 0.000 1.344 258 G CA -0.979 44.161 45.100 0.067 0.000 1.050 258 G HN -0.168 nan 8.290 nan 0.000 0.532 259 P HA 0.002 nan 4.420 nan 0.000 0.223 259 P C 1.761 178.941 177.300 -0.199 0.000 1.151 259 P CA 0.680 63.722 63.100 -0.097 0.000 0.787 259 P CB 0.289 31.937 31.700 -0.086 0.000 0.788 260 I N 0.287 120.718 120.570 -0.233 0.000 2.163 260 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 260 I C 2.566 178.377 176.117 -0.509 0.000 1.081 260 I CA 1.421 62.435 61.300 -0.477 0.000 1.353 260 I CB -0.998 36.616 38.000 -0.643 0.000 1.054 260 I HN -0.105 nan 8.210 nan 0.000 0.407 261 A N 0.848 123.598 122.820 -0.118 0.000 1.940 261 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 261 A C 2.344 179.969 177.584 0.068 0.000 1.176 261 A CA 1.568 53.726 52.037 0.202 0.000 0.631 261 A CB -0.660 18.522 19.000 0.303 0.000 0.814 261 A HN 0.344 nan 8.150 nan 0.000 0.446 262 R N -0.636 119.824 120.500 -0.067 0.000 2.237 262 R HA 0.003 4.343 4.340 -0.000 0.000 0.219 262 R C 2.231 178.412 176.300 -0.199 0.000 1.080 262 R CA 0.731 56.783 56.100 -0.080 0.000 0.995 262 R CB -0.387 29.871 30.300 -0.071 0.000 0.875 262 R HN 0.537 nan 8.270 nan 0.000 0.462 263 A N 0.682 123.225 122.820 -0.461 0.000 2.019 263 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 263 A C 0.600 177.826 177.584 -0.596 0.000 1.164 263 A CA 0.809 52.446 52.037 -0.667 0.000 0.644 263 A CB -0.149 18.192 19.000 -1.099 0.000 0.805 263 A HN 0.227 nan 8.150 nan 0.000 0.449 264 W N 0.000 121.281 121.300 -0.032 0.000 2.388 264 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 264 W CA 0.000 57.337 57.345 -0.012 0.000 1.226 264 W CB 0.000 29.460 29.460 0.001 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535