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 3lo6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YQGRLXAFcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.434 177.584 -0.250 0.000 1.274 1 A CA 0.000 51.924 52.037 -0.189 0.000 0.836 1 A CB 0.000 18.792 19.000 -0.347 0.000 0.831 2 c N -0.496 117.884 118.600 -0.366 0.000 2.401 2 c HA 0.926 5.510 4.570 0.024 0.000 0.356 2 c C -0.909 172.814 174.090 -0.613 0.000 1.192 2 c CA -0.398 55.669 56.329 -0.436 0.000 2.028 2 c CB 0.577 42.717 42.510 -0.616 0.000 2.344 2 c HN 0.666 nan 8.230 nan 0.000 0.525 3 Y N -0.881 119.273 120.300 -0.244 0.000 2.470 3 Y HA 0.385 4.947 4.550 0.020 0.000 0.341 3 Y C -0.153 175.760 175.900 0.023 0.000 1.021 3 Y CA -0.648 57.419 58.100 -0.054 0.000 1.025 3 Y CB 1.062 39.486 38.460 -0.059 0.000 1.266 3 Y HN 0.592 nan 8.280 nan 0.000 0.448 4 c N 4.296 123.074 118.600 0.297 0.000 2.373 4 c HA 0.537 5.122 4.570 0.024 0.000 0.354 4 c C 0.157 174.340 174.090 0.155 0.000 1.249 4 c CA -0.707 55.784 56.329 0.270 0.000 1.784 4 c CB -1.230 41.414 42.510 0.225 0.000 2.408 4 c HN 0.684 nan 8.230 nan 0.000 0.542 5 R N 3.299 123.871 120.500 0.120 0.000 2.740 5 R HA 0.759 5.113 4.340 0.024 0.000 0.282 5 R C -1.175 175.152 176.300 0.045 0.000 0.969 5 R CA -0.602 55.532 56.100 0.057 0.000 0.918 5 R CB 1.880 32.194 30.300 0.023 0.000 1.175 5 R HN 0.607 nan 8.270 nan 0.000 0.464 6 I N 3.025 123.609 120.570 0.023 0.000 2.436 6 I HA 0.269 4.454 4.170 0.024 0.000 0.289 6 I C -1.109 175.012 176.117 0.007 0.000 1.010 6 I CA -1.636 59.678 61.300 0.023 0.000 1.098 6 I CB 2.285 40.303 38.000 0.030 0.000 1.266 6 I HN 0.572 nan 8.210 nan 0.000 0.434 7 P HA 0.321 nan 4.420 nan 0.000 0.230 7 P C -0.036 177.271 177.300 0.011 0.000 1.168 7 P CA 0.375 63.482 63.100 0.012 0.000 0.793 7 P CB 0.875 32.579 31.700 0.006 0.000 0.851 8 A N -1.082 121.739 122.820 0.002 0.000 2.586 8 A HA 0.504 4.838 4.320 0.024 0.000 0.290 8 A C -0.756 176.817 177.584 -0.017 0.000 1.086 8 A CA -0.625 51.409 52.037 -0.004 0.000 0.665 8 A CB 0.462 19.455 19.000 -0.012 0.000 1.279 8 A HN 0.106 nan 8.150 nan 0.000 0.423 9 c N 0.865 119.451 118.600 -0.024 0.000 2.689 9 c HA 0.479 5.064 4.570 0.024 0.000 0.409 9 c C 1.035 175.095 174.090 -0.049 0.000 1.293 9 c CA 0.042 56.347 56.329 -0.039 0.000 2.136 9 c CB -1.082 41.398 42.510 -0.050 0.000 2.719 9 c HN 0.736 nan 8.230 nan 0.000 0.644 10 I N 0.755 121.287 120.570 -0.063 0.000 2.918 10 I HA 0.696 4.880 4.170 0.024 0.000 0.316 10 I C 0.512 176.598 176.117 -0.053 0.000 1.001 10 I CA -0.638 60.623 61.300 -0.065 0.000 1.142 10 I CB 0.668 38.614 38.000 -0.091 0.000 1.356 10 I HN 0.677 nan 8.210 nan 0.000 0.524 11 A N 2.530 125.322 122.820 -0.046 0.000 2.540 11 A HA 0.416 4.750 4.320 0.024 0.000 0.239 11 A C 1.298 178.863 177.584 -0.031 0.000 1.061 11 A CA 0.607 52.623 52.037 -0.035 0.000 0.758 11 A CB -0.855 18.127 19.000 -0.031 0.000 0.991 11 A HN 1.888 nan 8.150 nan 0.000 0.502 12 G N 1.462 110.248 108.800 -0.022 0.000 2.217 12 G HA2 -0.197 3.777 3.960 0.024 0.000 0.246 12 G HA3 -0.197 3.777 3.960 0.024 0.000 0.246 12 G C 0.075 174.976 174.900 0.001 0.000 0.990 12 G CA 0.570 45.664 45.100 -0.010 0.000 0.627 12 G HN 0.875 nan 8.290 nan 0.000 0.522 13 E N 0.094 120.287 120.200 -0.012 0.000 2.232 13 E HA 0.742 5.106 4.350 0.024 0.000 0.265 13 E C 0.099 176.677 176.600 -0.037 0.000 1.001 13 E CA -0.947 55.453 56.400 0.000 0.000 0.870 13 E CB 1.068 30.760 29.700 -0.014 0.000 1.175 13 E HN 0.120 nan 8.360 nan 0.000 0.407 14 R N 1.104 121.566 120.500 -0.063 0.000 2.807 14 R HA 0.376 4.730 4.340 0.024 0.000 0.276 14 R C -0.560 175.498 176.300 -0.404 0.000 0.979 14 R CA -0.947 54.985 56.100 -0.281 0.000 0.928 14 R CB 1.741 31.757 30.300 -0.473 0.000 1.191 14 R HN 0.455 nan 8.270 nan 0.000 0.471 15 R N 1.666 121.936 120.500 -0.384 0.000 2.216 15 R HA 0.149 4.503 4.340 0.024 0.000 0.332 15 R C -0.276 175.791 176.300 -0.388 0.000 1.056 15 R CA 0.258 56.203 56.100 -0.258 0.000 0.901 15 R CB 0.327 30.561 30.300 -0.110 0.000 1.039 15 R HN 0.572 nan 8.270 nan 0.000 0.456 16 Y N 2.778 123.121 120.300 0.071 0.000 2.467 16 Y HA 0.377 4.941 4.550 0.023 0.000 0.250 16 Y C 1.098 177.113 175.900 0.193 0.000 1.155 16 Y CA 0.470 58.642 58.100 0.120 0.000 1.249 16 Y CB 1.658 40.189 38.460 0.120 0.000 1.146 16 Y HN 0.842 nan 8.280 nan 0.000 0.524 17 G N -1.139 107.859 108.800 0.330 0.000 2.364 17 G HA2 0.425 4.399 3.960 0.024 0.000 0.286 17 G HA3 0.425 4.399 3.960 0.024 0.000 0.286 17 G C -1.326 173.708 174.900 0.224 0.000 1.241 17 G CA -0.665 44.589 45.100 0.257 0.000 0.887 17 G HN -0.212 nan 8.290 nan 0.000 0.484 18 T N -0.651 113.990 114.554 0.145 0.000 2.909 18 T HA 0.598 4.962 4.350 0.024 0.000 0.299 18 T C -0.763 173.973 174.700 0.061 0.000 1.073 18 T CA -0.265 61.901 62.100 0.111 0.000 0.999 18 T CB 1.377 70.284 68.868 0.065 0.000 1.098 18 T HN 0.847 nan 8.240 nan 0.000 0.477 19 c N 2.259 120.912 118.600 0.089 0.000 2.529 19 c HA 0.758 5.343 4.570 0.024 0.000 0.329 19 c C -0.228 173.907 174.090 0.075 0.000 1.194 19 c CA -1.019 55.344 56.329 0.058 0.000 1.779 19 c CB 0.254 42.828 42.510 0.106 0.000 2.322 19 c HN 0.812 nan 8.230 nan 0.000 0.500 20 I N 1.810 122.418 120.570 0.064 0.000 2.410 20 I HA 0.295 4.479 4.170 0.024 0.000 0.286 20 I C -1.146 175.038 176.117 0.111 0.000 1.009 20 I CA -0.342 61.001 61.300 0.071 0.000 1.111 20 I CB 0.970 38.985 38.000 0.025 0.000 1.262 20 I HN 0.687 nan 8.210 nan 0.000 0.443 21 Y N 6.499 126.808 120.300 0.016 0.000 2.338 21 Y HA 0.272 4.828 4.550 0.010 0.000 0.328 21 Y C 0.243 176.151 175.900 0.014 0.000 0.965 21 Y CA -0.691 57.419 58.100 0.017 0.000 1.208 21 Y CB 0.842 39.320 38.460 0.029 0.000 1.132 21 Y HN 0.563 nan 8.280 nan 0.000 0.469 22 Q N 4.795 124.233 119.800 -0.604 0.000 2.416 22 Q HA -0.242 4.113 4.340 0.024 0.000 0.319 22 Q C 1.119 176.990 176.000 -0.215 0.000 1.318 22 Q CA 1.584 57.086 55.803 -0.502 0.000 0.915 22 Q CB -1.698 26.552 28.738 -0.813 0.000 1.184 22 Q HN 1.488 nan 8.270 nan 0.000 0.444 23 G N -0.609 108.124 108.800 -0.112 0.000 2.179 23 G HA2 -0.334 3.641 3.960 0.024 0.000 0.260 23 G HA3 -0.334 3.641 3.960 0.024 0.000 0.260 23 G C 0.093 174.996 174.900 0.005 0.000 0.977 23 G CA 0.409 45.483 45.100 -0.043 0.000 0.641 23 G HN 0.381 nan 8.290 nan 0.000 0.533 24 R N -0.419 120.107 120.500 0.043 0.000 2.514 24 R HA 0.726 5.080 4.340 0.024 0.000 0.301 24 R C 0.527 176.886 176.300 0.099 0.000 0.962 24 R CA -0.816 55.338 56.100 0.090 0.000 0.882 24 R CB 1.538 31.932 30.300 0.157 0.000 1.143 24 R HN 0.187 nan 8.270 nan 0.000 0.452 28 F N 2.620 122.609 119.950 0.064 0.000 2.404 28 F HA 0.610 5.149 4.527 0.020 0.000 0.358 28 F C -0.121 175.756 175.800 0.129 0.000 1.120 28 F CA -0.858 57.199 58.000 0.094 0.000 1.144 28 F CB 0.717 39.773 39.000 0.093 0.000 1.133 28 F HN 0.664 nan 8.300 nan 0.000 0.495 29 c N 5.212 123.622 118.600 -0.317 0.000 2.408 29 c HA 0.775 5.359 4.570 0.024 0.000 0.321 29 c C -0.432 173.535 174.090 -0.205 0.000 1.245 29 c CA -0.883 55.352 56.329 -0.157 0.000 1.523 29 c CB -0.069 42.420 42.510 -0.035 0.000 2.178 29 c HN 0.972 nan 8.230 nan 0.000 0.488 30 c N 0.000 118.620 118.600 0.034 0.000 2.653 30 c HA 0.000 4.585 4.570 0.024 0.000 0.325 30 c CA 0.000 56.357 56.329 0.047 0.000 1.963 30 c CB 0.000 42.474 42.510 -0.061 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568