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 2c6w_1_A DATA FIRST_RESID 51 DATA SEQUENCE TSSKIYDNKN QLIADL 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 51 T HA 0.000 nan 4.350 nan 0.000 0.228 51 T C 0.000 174.699 174.700 -0.001 0.000 1.109 51 T CA 0.000 62.100 62.100 0.000 0.000 1.349 51 T CB 0.000 68.869 68.868 0.001 0.000 0.612 52 S N 0.493 116.193 115.700 0.001 0.000 2.542 52 S HA 0.795 5.265 4.470 0.000 0.000 0.293 52 S C -1.507 173.094 174.600 0.002 0.000 1.089 52 S CA -0.025 58.174 58.200 -0.001 0.000 0.961 52 S CB 1.746 64.946 63.200 0.001 0.000 1.062 52 S HN 0.591 nan 8.310 nan 0.000 0.483 53 S N 1.567 117.263 115.700 -0.007 0.000 2.626 53 S HA 0.413 4.883 4.470 0.000 0.000 0.275 53 S C -1.378 173.201 174.600 -0.034 0.000 1.175 53 S CA -0.765 57.432 58.200 -0.004 0.000 0.982 53 S CB 1.637 64.836 63.200 -0.002 0.000 1.093 53 S HN 0.609 nan 8.310 nan 0.000 0.472 54 K N 1.955 122.331 120.400 -0.040 0.000 2.156 54 K HA 0.715 5.035 4.320 0.000 0.000 0.254 54 K C -0.829 175.640 176.600 -0.218 0.000 0.950 54 K CA -0.673 55.511 56.287 -0.171 0.000 0.849 54 K CB 1.552 33.915 32.500 -0.227 0.000 1.100 54 K HN 0.519 nan 8.250 nan 0.000 0.434 55 I N 2.048 122.405 120.570 -0.355 0.000 2.465 55 I HA 0.417 4.587 4.170 0.000 0.000 0.291 55 I C -1.050 174.824 176.117 -0.406 0.000 1.014 55 I CA -0.691 60.469 61.300 -0.233 0.000 1.093 55 I CB 1.296 39.232 38.000 -0.106 0.000 1.267 55 I HN 0.581 nan 8.210 nan 0.000 0.431 56 Y N 3.600 123.900 120.300 -0.000 0.000 2.393 56 Y HA 0.457 5.007 4.550 -0.000 0.000 0.341 56 Y C 0.318 176.218 175.900 -0.000 0.000 0.988 56 Y CA -1.327 56.773 58.100 -0.000 0.000 1.078 56 Y CB 0.910 39.370 38.460 -0.000 0.000 1.203 56 Y HN 0.646 nan 8.280 nan 0.000 0.453 57 D N 0.274 120.751 120.400 0.129 0.000 2.274 57 D HA -0.099 4.541 4.640 0.000 0.000 0.256 57 D C 0.939 177.288 176.300 0.083 0.000 1.274 57 D CA -0.093 53.953 54.000 0.078 0.000 0.998 57 D CB 0.337 41.167 40.800 0.050 0.000 1.139 57 D HN 0.576 nan 8.370 nan 0.000 0.540 58 N N -0.536 118.194 118.700 0.051 0.000 2.459 58 N HA -0.163 4.577 4.740 0.000 0.000 0.181 58 N C 0.484 176.013 175.510 0.033 0.000 1.046 58 N CA 0.680 53.752 53.050 0.037 0.000 0.904 58 N CB -0.227 38.275 38.487 0.024 0.000 0.964 58 N HN 0.247 nan 8.380 nan 0.000 0.444 59 K N 1.023 121.447 120.400 0.041 0.000 2.500 59 K HA 0.149 4.469 4.320 0.000 0.000 0.206 59 K C 0.018 176.645 176.600 0.044 0.000 1.034 59 K CA -0.314 55.993 56.287 0.033 0.000 1.179 59 K CB -0.371 32.148 32.500 0.031 0.000 0.884 59 K HN 0.184 nan 8.250 nan 0.000 0.493 60 N N 1.652 120.386 118.700 0.057 0.000 2.672 60 N HA -0.242 4.498 4.740 0.000 0.000 0.247 60 N C -0.284 175.325 175.510 0.166 0.000 1.137 60 N CA 1.079 54.159 53.050 0.050 0.000 0.825 60 N CB -0.803 37.643 38.487 -0.069 0.000 1.165 60 N HN 0.595 nan 8.380 nan 0.000 0.578 61 Q N 0.894 120.798 119.800 0.173 0.000 2.389 61 Q HA 0.417 4.757 4.340 0.000 0.000 0.244 61 Q C 0.350 176.473 176.000 0.205 0.000 1.056 61 Q CA -0.588 55.329 55.803 0.190 0.000 0.908 61 Q CB 0.846 29.640 28.738 0.092 0.000 1.273 61 Q HN 0.323 nan 8.270 nan 0.000 0.471 62 L N 3.366 124.775 121.223 0.311 0.000 2.954 62 L HA -0.239 4.101 4.340 0.000 0.000 0.316 62 L C 0.263 177.071 176.870 -0.104 0.000 1.192 62 L CA 0.757 55.501 54.840 -0.160 0.000 0.863 62 L CB 0.368 42.301 42.059 -0.211 0.000 1.198 62 L HN 0.885 nan 8.230 nan 0.000 0.519 63 I N 3.913 124.390 120.570 -0.154 0.000 4.227 63 I HA 0.587 4.757 4.170 0.000 0.000 0.334 63 I C 0.257 176.316 176.117 -0.097 0.000 1.341 63 I CA 0.695 61.946 61.300 -0.082 0.000 1.123 63 I CB 0.206 38.181 38.000 -0.042 0.000 1.097 63 I HN 0.720 nan 8.210 nan 0.000 0.399 64 A N -0.121 122.607 122.820 -0.153 0.000 2.581 64 A HA 0.509 4.829 4.320 0.000 0.000 0.294 64 A C -1.928 175.566 177.584 -0.151 0.000 1.035 64 A CA -0.676 51.289 52.037 -0.121 0.000 0.684 64 A CB 0.563 19.512 19.000 -0.083 0.000 1.282 64 A HN 0.035 nan 8.150 nan 0.000 0.417 65 D N 0.464 120.802 120.400 -0.103 0.000 2.593 65 D HA 0.652 5.292 4.640 0.000 0.000 0.251 65 D C -0.498 175.767 176.300 -0.058 0.000 1.140 65 D CA 0.343 54.289 54.000 -0.090 0.000 0.855 65 D CB 1.502 42.258 40.800 -0.073 0.000 1.267 65 D HN 1.327 nan 8.370 nan 0.000 0.532 66 L N 0.000 121.193 121.223 -0.050 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 66 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502