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 1aph_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV cSLYQLENYC N 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 0.000 174.921 174.900 0.036 0.000 0.946 1 G CA 0.000 45.145 45.100 0.074 0.000 0.502 2 I N 0.180 120.695 120.570 -0.092 0.000 2.361 2 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 2 I C 2.324 178.361 176.117 -0.132 0.000 1.133 2 I CA 1.244 62.389 61.300 -0.259 0.000 1.413 2 I CB 0.016 37.538 38.000 -0.796 0.000 1.073 2 I HN 0.241 nan 8.210 nan 0.000 0.424 3 V N 0.880 120.739 119.914 -0.092 0.000 2.427 3 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 3 V C 2.289 178.368 176.094 -0.026 0.000 1.051 3 V CA 1.750 64.016 62.300 -0.056 0.000 1.048 3 V CB -0.646 31.149 31.823 -0.046 0.000 0.666 3 V HN 0.401 nan 8.190 nan 0.000 0.456 4 E N -0.179 120.015 120.200 -0.010 0.000 2.072 4 E HA -0.151 4.198 4.350 -0.000 0.000 0.190 4 E C 2.338 178.946 176.600 0.013 0.000 0.982 4 E CA 0.830 57.233 56.400 0.005 0.000 0.803 4 E CB -0.304 29.406 29.700 0.016 0.000 0.755 4 E HN 0.502 nan 8.360 nan 0.000 0.453 5 Q N -0.852 118.962 119.800 0.024 0.000 2.123 5 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 5 Q C 1.726 177.742 176.000 0.028 0.000 0.966 5 Q CA 1.008 56.837 55.803 0.044 0.000 0.845 5 Q CB -0.207 28.588 28.738 0.095 0.000 0.907 5 Q HN 0.324 nan 8.270 nan 0.000 0.439 6 c N -1.493 117.107 118.600 0.000 0.000 3.392 6 c HA 0.254 4.824 4.570 -0.000 0.000 0.301 6 c C 2.359 176.442 174.090 -0.012 0.000 1.354 6 c CA -0.687 55.641 56.329 -0.002 0.000 1.732 6 c CB -0.514 41.985 42.510 -0.019 0.000 2.269 6 c HN 0.645 nan 8.230 nan 0.000 0.673 7 C N 0.729 120.018 119.300 -0.018 0.000 2.519 7 C HA 0.422 4.882 4.460 -0.000 0.000 0.297 7 C C 2.959 177.944 174.990 -0.009 0.000 1.414 7 C CA 1.246 60.254 59.018 -0.017 0.000 1.893 7 C CB -1.126 26.599 27.740 -0.026 0.000 2.134 7 C HN 0.504 nan 8.230 nan 0.000 0.580 8 A N 0.870 123.685 122.820 -0.007 0.000 1.969 8 A HA 0.159 4.478 4.320 -0.000 0.000 0.218 8 A C 1.332 178.917 177.584 0.002 0.000 1.169 8 A CA 1.808 53.844 52.037 -0.002 0.000 0.635 8 A CB -0.632 18.367 19.000 -0.001 0.000 0.810 8 A HN 0.910 nan 8.150 nan 0.000 0.445 9 S N -2.320 113.382 115.700 0.005 0.000 2.745 9 S HA 0.643 5.113 4.470 -0.000 0.000 0.306 9 S C -0.470 174.137 174.600 0.011 0.000 1.137 9 S CA -0.667 57.538 58.200 0.008 0.000 0.900 9 S CB 1.214 64.421 63.200 0.013 0.000 1.176 9 S HN 0.236 nan 8.310 nan 0.000 0.520 10 V N 0.840 120.761 119.914 0.013 0.000 2.686 10 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 10 V C 0.823 176.932 176.094 0.025 0.000 1.055 10 V CA -0.684 61.625 62.300 0.015 0.000 1.050 10 V CB 0.788 32.619 31.823 0.013 0.000 0.984 10 V HN 1.080 nan 8.190 nan 0.000 0.482 11 c N 4.231 122.848 118.600 0.029 0.000 2.396 11 c HA 0.792 5.362 4.570 -0.000 0.000 0.359 11 c C 0.788 174.912 174.090 0.057 0.000 1.307 11 c CA -0.006 56.351 56.329 0.047 0.000 2.392 11 c CB 1.020 43.550 42.510 0.034 0.000 2.245 11 c HN 1.115 nan 8.230 nan 0.000 0.615 12 S N 1.076 116.827 115.700 0.086 0.000 2.697 12 S HA 0.463 4.933 4.470 -0.000 0.000 0.289 12 S C 0.017 174.681 174.600 0.106 0.000 1.149 12 S CA -0.650 57.604 58.200 0.089 0.000 0.850 12 S CB 1.179 64.444 63.200 0.108 0.000 1.151 12 S HN 0.757 nan 8.310 nan 0.000 0.491 13 L N 0.367 121.649 121.223 0.099 0.000 2.217 13 L HA 0.143 4.482 4.340 -0.000 0.000 0.211 13 L C 2.057 178.989 176.870 0.102 0.000 1.107 13 L CA 1.500 56.391 54.840 0.084 0.000 0.783 13 L CB -1.002 41.095 42.059 0.063 0.000 0.919 13 L HN 0.851 nan 8.230 nan 0.000 0.442 14 Y N 0.350 120.667 120.300 0.028 0.000 2.097 14 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 14 Y C 2.613 178.533 175.900 0.033 0.000 1.152 14 Y CA 2.375 60.487 58.100 0.021 0.000 1.136 14 Y CB -0.399 38.068 38.460 0.012 0.000 0.975 14 Y HN 0.340 nan 8.280 nan 0.000 0.498 15 Q N -0.037 119.984 119.800 0.367 0.000 2.187 15 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 15 Q C 2.214 178.338 176.000 0.206 0.000 0.957 15 Q CA 1.268 57.244 55.803 0.288 0.000 0.857 15 Q CB -0.184 28.739 28.738 0.308 0.000 0.929 15 Q HN 0.613 nan 8.270 nan 0.000 0.453 16 L N 0.191 121.512 121.223 0.163 0.000 2.083 16 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 16 L C 1.818 178.766 176.870 0.131 0.000 1.083 16 L CA 1.246 56.194 54.840 0.180 0.000 0.752 16 L CB -0.254 41.860 42.059 0.092 0.000 0.899 16 L HN 0.277 nan 8.230 nan 0.000 0.433 17 E N -0.142 120.051 120.200 -0.011 0.000 2.472 17 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 17 E C 1.306 177.794 176.600 -0.187 0.000 1.046 17 E CA 0.114 56.462 56.400 -0.086 0.000 0.871 17 E CB 0.014 29.638 29.700 -0.126 0.000 0.806 17 E HN 0.447 nan 8.360 nan 0.000 0.533 18 N N -0.208 118.322 118.700 -0.284 0.000 2.494 18 N HA -0.075 4.664 4.740 -0.000 0.000 0.182 18 N C 0.243 175.404 175.510 -0.583 0.000 1.076 18 N CA 0.751 53.504 53.050 -0.497 0.000 0.908 18 N CB 0.206 38.323 38.487 -0.617 0.000 0.967 18 N HN 0.314 nan 8.380 nan 0.000 0.449 19 Y N -0.713 119.547 120.300 -0.067 0.000 2.607 19 Y HA 0.296 4.846 4.550 -0.000 0.000 0.266 19 Y C 0.646 176.524 175.900 -0.037 0.000 1.178 19 Y CA -0.784 57.292 58.100 -0.040 0.000 1.226 19 Y CB -0.047 38.398 38.460 -0.025 0.000 1.144 19 Y HN -0.125 nan 8.280 nan 0.000 0.528 20 C N 0.961 120.276 119.300 0.025 0.000 2.398 20 C HA 0.274 4.733 4.460 -0.000 0.000 0.364 20 C C 0.808 175.792 174.990 -0.010 0.000 1.219 20 C CA -0.783 58.242 59.018 0.012 0.000 2.312 20 C CB 0.122 27.855 27.740 -0.011 0.000 2.428 20 C HN 0.518 nan 8.230 nan 0.000 0.564 21 N N 0.000 118.697 118.700 -0.004 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 21 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667