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 1cfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE YNSGKLXXFV QGNLXRXcMX XKcSFXXARX VFXNTXRTTX FWKQYVD 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.929 175.900 0.048 0.000 1.272 1 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 1 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 2 N N 1.360 119.901 118.700 -0.265 0.000 2.641 2 N HA -0.210 4.488 4.740 -0.070 0.000 0.267 2 N C 0.381 175.596 175.510 -0.492 0.000 1.087 2 N CA 0.995 53.874 53.050 -0.284 0.000 0.731 2 N CB -0.364 38.047 38.487 -0.126 0.000 0.886 2 N HN 0.670 nan 8.380 nan 0.000 0.547 3 S N 0.308 115.619 115.700 -0.648 0.000 2.419 3 S HA 0.043 4.471 4.470 -0.070 0.000 0.233 3 S C 1.349 175.788 174.600 -0.268 0.000 1.016 3 S CA 1.181 59.044 58.200 -0.562 0.000 0.974 3 S CB -0.140 62.822 63.200 -0.397 0.000 0.786 3 S HN 1.093 nan 8.310 nan 0.000 0.492 4 G N 0.941 109.603 108.800 -0.229 0.000 2.842 4 G HA2 -0.152 3.766 3.960 -0.070 0.000 0.242 4 G HA3 -0.152 3.766 3.960 -0.070 0.000 0.242 4 G C 0.036 174.836 174.900 -0.166 0.000 1.135 4 G CA 0.180 45.181 45.100 -0.165 0.000 1.048 4 G HN 0.421 nan 8.290 nan 0.000 0.530 5 K N -0.994 119.270 120.400 -0.227 0.000 3.124 5 K HA 0.672 4.950 4.320 -0.070 0.000 0.255 5 K C 0.872 177.224 176.600 -0.414 0.000 1.513 5 K CA -0.192 55.954 56.287 -0.235 0.000 1.066 5 K CB 0.484 32.891 32.500 -0.154 0.000 2.122 5 K HN 0.237 nan 8.250 nan 0.000 0.398 10 V N 1.921 121.905 119.914 0.117 0.000 3.441 10 V HA 0.228 4.306 4.120 -0.070 0.000 0.300 10 V C 1.160 177.280 176.094 0.044 0.000 1.062 10 V CA -0.631 61.704 62.300 0.059 0.000 1.064 10 V CB 0.636 32.468 31.823 0.015 0.000 1.197 10 V HN 0.064 nan 8.190 nan 0.000 0.451 11 Q N 1.091 120.905 119.800 0.023 0.000 2.763 11 Q HA 0.243 4.541 4.340 -0.070 0.000 0.248 11 Q C 0.507 176.506 176.000 -0.001 0.000 1.149 11 Q CA 0.477 56.286 55.803 0.011 0.000 0.781 11 Q CB -0.227 28.514 28.738 0.005 0.000 4.267 11 Q HN 0.901 nan 8.270 nan 0.000 0.430 12 G N 0.867 109.659 108.800 -0.012 0.000 2.744 12 G HA2 0.478 4.396 3.960 -0.070 0.000 0.309 12 G HA3 0.478 4.396 3.960 -0.070 0.000 0.309 12 G C -0.980 173.898 174.900 -0.036 0.000 1.328 12 G CA -0.424 44.659 45.100 -0.029 0.000 1.034 12 G HN 0.383 nan 8.290 nan 0.000 0.518 13 N N 2.470 121.151 118.700 -0.033 0.000 2.577 13 N HA 0.315 5.013 4.740 -0.070 0.000 0.275 13 N C 0.037 175.534 175.510 -0.021 0.000 1.091 13 N CA -0.645 52.389 53.050 -0.027 0.000 0.843 13 N CB 2.057 40.539 38.487 -0.009 0.000 1.295 13 N HN 0.298 nan 8.380 nan 0.000 0.530 23 c N 1.298 120.137 118.600 0.399 0.000 3.136 23 c HA 0.467 4.995 4.570 -0.070 0.000 0.376 23 c C -1.276 173.156 174.090 0.569 0.000 1.114 23 c CA 0.216 56.804 56.329 0.432 0.000 1.110 23 c CB 0.735 43.504 42.510 0.430 0.000 1.452 23 c HN 0.969 nan 8.230 nan 0.000 0.542 24 S N 3.658 119.603 115.700 0.409 0.000 2.672 24 S HA 0.720 5.148 4.470 -0.070 0.000 0.276 24 S C -0.183 174.477 174.600 0.100 0.000 1.207 24 S CA -0.456 57.974 58.200 0.385 0.000 1.002 24 S CB 0.945 64.260 63.200 0.191 0.000 0.998 24 S HN 1.573 nan 8.310 nan 0.000 0.542 38 T N 1.066 115.193 114.554 -0.711 0.000 3.054 38 T HA 0.126 4.434 4.350 -0.070 0.000 0.259 38 T C 0.719 175.604 174.700 0.308 0.000 1.092 38 T CA 1.103 62.936 62.100 -0.446 0.000 1.121 38 T CB 0.183 68.538 68.868 -0.855 0.000 0.912 38 T HN 0.115 nan 8.240 nan 0.000 0.489 42 W N 2.211 123.898 121.300 0.644 0.000 2.518 42 W HA 0.022 4.597 4.660 -0.142 0.000 0.273 42 W C 0.988 177.706 176.519 0.332 0.000 1.247 42 W CA 1.029 58.717 57.345 0.573 0.000 1.288 42 W CB 0.223 30.011 29.460 0.546 0.000 1.107 42 W HN -0.081 nan 8.180 nan 0.000 0.586 43 K N 0.651 121.254 120.400 0.339 0.000 2.522 43 K HA -0.040 4.238 4.320 -0.070 0.000 0.194 43 K C 0.859 177.493 176.600 0.057 0.000 1.026 43 K CA 0.678 57.050 56.287 0.141 0.000 1.119 43 K CB -0.099 32.489 32.500 0.146 0.000 0.856 43 K HN 0.202 nan 8.250 nan 0.000 0.513 44 Q N -1.794 118.029 119.800 0.039 0.000 2.093 44 Q HA 0.116 4.413 4.340 -0.070 0.000 0.217 44 Q C -0.278 175.660 176.000 -0.102 0.000 0.785 44 Q CA -0.105 55.675 55.803 -0.038 0.000 1.038 44 Q CB 0.727 29.450 28.738 -0.025 0.000 1.190 44 Q HN 0.341 nan 8.270 nan 0.000 0.468 45 Y N -1.528 118.592 120.300 -0.301 0.000 2.590 45 Y HA 0.354 4.935 4.550 0.051 0.000 0.263 45 Y C 0.083 175.674 175.900 -0.514 0.000 1.069 45 Y CA -0.183 57.670 58.100 -0.412 0.000 1.242 45 Y CB 0.644 38.798 38.460 -0.510 0.000 1.357 45 Y HN -0.032 nan 8.280 nan 0.000 0.556 46 V N 0.396 119.988 119.914 -0.536 0.000 5.342 46 V HA 0.453 4.531 4.120 -0.070 0.000 0.274 46 V C -0.178 175.703 176.094 -0.355 0.000 1.432 46 V CA 0.652 62.599 62.300 -0.588 0.000 0.695 46 V CB 0.978 32.418 31.823 -0.638 0.000 1.334 46 V HN 0.477 nan 8.190 nan 0.000 0.400 47 D N 0.000 120.269 120.400 -0.218 0.000 0.000 47 D HA 0.000 4.598 4.640 -0.070 0.000 0.000 47 D CA 0.000 53.916 54.000 -0.140 0.000 0.000 47 D CB 0.000 40.719 40.800 -0.135 0.000 0.000 47 D HN 0.000 nan 8.370 nan 0.000 0.000