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 484d_1_A DATA FIRST_RESID 34 DATA SEQUENCE TRQARRNRRR RWRERQR 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 34 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 34 T C 0.000 174.699 174.700 -0.001 0.000 1.109 34 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 34 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 35 R N 3.486 123.985 120.500 -0.001 0.000 2.612 35 R HA 0.034 4.373 4.340 -0.001 0.000 0.273 35 R C -0.285 176.014 176.300 -0.002 0.000 1.376 35 R CA 0.390 56.489 56.100 -0.002 0.000 1.171 35 R CB -0.291 30.007 30.300 -0.002 0.000 1.151 35 R HN 0.275 8.544 8.270 -0.002 0.000 0.560 36 Q N 3.122 122.922 119.800 -0.001 0.000 2.385 36 Q HA 0.042 4.382 4.340 -0.001 0.000 0.195 36 Q C 0.932 176.932 176.000 -0.000 0.000 0.977 36 Q CA 1.499 57.302 55.803 -0.001 0.000 0.856 36 Q CB 0.858 29.596 28.738 0.000 0.000 0.986 36 Q HN -0.229 8.040 8.270 -0.001 0.000 0.558 37 A N -1.038 121.782 122.820 0.000 0.000 1.969 37 A HA -0.270 4.051 4.320 0.001 0.000 0.218 37 A C 1.166 178.750 177.584 -0.000 0.000 1.169 37 A CA 2.353 54.391 52.037 0.001 0.000 0.635 37 A CB -0.376 18.625 19.000 0.001 0.000 0.810 37 A HN 0.513 8.663 8.150 0.000 0.000 0.445 38 R N -2.358 118.141 120.500 -0.001 0.000 2.070 38 R HA -0.295 4.044 4.340 -0.001 0.000 0.233 38 R C 1.861 178.159 176.300 -0.003 0.000 1.137 38 R CA 2.601 58.700 56.100 -0.002 0.000 0.945 38 R CB -0.446 29.853 30.300 -0.002 0.000 0.845 38 R HN 0.168 8.437 8.270 -0.001 0.000 0.430 39 R N -2.635 117.863 120.500 -0.004 0.000 2.052 39 R HA -0.069 4.267 4.340 -0.006 0.000 0.226 39 R C 0.744 177.041 176.300 -0.005 0.000 1.145 39 R CA 0.947 57.044 56.100 -0.005 0.000 0.952 39 R CB 0.036 30.333 30.300 -0.005 0.000 0.847 39 R HN -0.139 8.130 8.270 -0.003 0.000 0.431 40 N N 1.288 119.986 118.700 -0.003 0.000 2.468 40 N HA -0.137 4.602 4.740 -0.003 0.000 0.265 40 N C -0.870 174.640 175.510 0.000 0.000 1.199 40 N CA 1.053 54.102 53.050 -0.001 0.000 0.928 40 N CB 0.252 38.740 38.487 0.001 0.000 1.059 40 N HN -0.406 7.972 8.380 -0.002 0.000 0.467 41 R N 2.398 122.899 120.500 0.000 0.000 2.778 41 R HA 0.244 4.586 4.340 0.004 0.000 0.277 41 R C 0.550 176.855 176.300 0.009 0.000 0.977 41 R CA -1.045 55.056 56.100 0.003 0.000 0.950 41 R CB 0.944 31.244 30.300 -0.000 0.000 1.165 41 R HN 0.077 8.346 8.270 -0.001 0.000 0.474 42 R N 1.186 121.694 120.500 0.013 0.000 1.167 42 R HA -0.022 4.328 4.340 0.017 0.000 0.087 42 R C -0.015 176.301 176.300 0.027 0.000 0.646 42 R CA 0.616 56.727 56.100 0.018 0.000 1.985 42 R CB 0.572 30.882 30.300 0.017 0.000 0.553 42 R HN 0.311 8.587 8.270 0.011 0.000 0.746 43 R N 0.536 121.058 120.500 0.036 0.000 2.476 43 R HA 0.201 4.579 4.340 0.063 0.000 0.305 43 R C -1.040 175.299 176.300 0.065 0.000 0.965 43 R CA -0.581 55.553 56.100 0.056 0.000 0.867 43 R CB -0.351 29.985 30.300 0.060 0.000 1.176 43 R HN 0.004 8.292 8.270 0.031 0.000 0.447 44 R N 5.660 126.210 120.500 0.083 0.000 2.603 44 R HA 0.078 4.487 4.340 0.114 0.000 0.280 44 R C -1.680 174.691 176.300 0.118 0.000 1.185 44 R CA -0.121 56.033 56.100 0.091 0.000 1.039 44 R CB 1.297 31.625 30.300 0.046 0.000 1.247 44 R HN 0.385 8.706 8.270 0.086 0.000 0.413 45 W N 5.796 127.096 121.300 -0.000 0.000 2.351 45 W HA 0.182 4.842 4.660 -0.000 0.000 0.311 45 W C -0.883 175.636 176.519 -0.000 0.000 1.168 45 W CA -0.855 56.490 57.345 -0.000 0.000 1.200 45 W CB 1.283 30.743 29.460 -0.000 0.000 1.221 45 W HN 0.289 8.643 8.180 0.290 0.000 0.519 46 R N 6.112 126.343 120.500 -0.449 0.000 2.235 46 R HA 0.001 4.281 4.340 -0.100 0.000 0.338 46 R C -0.532 175.607 176.300 -0.268 0.000 1.087 46 R CA -0.381 55.545 56.100 -0.290 0.000 0.948 46 R CB 0.643 30.762 30.300 -0.303 0.000 1.099 46 R HN 0.110 7.849 8.270 -0.886 0.000 0.483 47 E N 5.578 125.853 120.200 0.125 0.000 1.892 47 E HA -0.099 4.555 4.350 0.506 0.000 0.271 47 E C -0.613 176.057 176.600 0.117 0.000 1.146 47 E CA -1.275 55.296 56.400 0.285 0.000 1.096 47 E CB -0.254 29.615 29.700 0.281 0.000 1.155 47 E HN 0.398 8.835 8.360 0.128 0.000 0.458 48 R N 3.330 123.865 120.500 0.058 0.000 1.830 48 R HA -0.295 4.024 4.340 -0.035 0.000 0.199 48 R C 0.024 176.332 176.300 0.014 0.000 0.627 48 R CA 0.912 57.020 56.100 0.014 0.000 0.432 48 R CB -2.359 27.964 30.300 0.039 0.000 1.536 48 R HN 0.042 8.304 8.270 0.047 0.037 0.561 49 Q N -0.822 118.975 119.800 -0.004 0.000 2.002 49 Q HA -0.280 4.068 4.340 0.014 0.000 0.204 49 Q C 0.324 176.324 176.000 -0.001 0.000 0.988 49 Q CA 2.222 58.026 55.803 0.001 0.000 0.843 49 Q CB 0.163 28.897 28.738 -0.005 0.000 0.908 49 Q HN 0.175 8.430 8.270 -0.025 0.000 0.420 50 R N 0.000 120.493 120.500 -0.011 0.000 0.000 50 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 50 R CA 0.000 56.094 56.100 -0.010 0.000 0.000 50 R CB 0.000 30.292 30.300 -0.013 0.000 0.000 50 R HN 0.000 8.258 8.270 -0.020 0.000 0.000