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 1fpn_1_4 DATA FIRST_RESID 2 DATA SEQUENCE AQVSRQXXXX XXXXXXXXXX XXXNYFNINY FKDAASNGAS KL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.500 177.584 -0.139 0.000 1.274 2 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 2 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 3 Q N 0.440 120.178 119.800 -0.104 0.000 2.342 3 Q HA 0.779 5.119 4.340 -0.000 0.000 0.267 3 Q C -1.343 174.527 176.000 -0.217 0.000 1.038 3 Q CA -0.703 55.017 55.803 -0.140 0.000 0.832 3 Q CB 2.087 30.811 28.738 -0.022 0.000 1.323 3 Q HN 1.101 nan 8.270 nan 0.000 0.448 4 V N 1.294 120.978 119.914 -0.383 0.000 3.001 4 V HA 0.561 4.681 4.120 -0.000 0.000 0.314 4 V C -0.153 175.875 176.094 -0.109 0.000 1.099 4 V CA -1.019 61.105 62.300 -0.294 0.000 0.989 4 V CB 1.578 33.152 31.823 -0.415 0.000 1.040 4 V HN 0.928 nan 8.190 nan 0.000 0.434 5 S N 1.669 117.388 115.700 0.032 0.000 2.661 5 S HA 0.692 5.162 4.470 -0.000 0.000 0.265 5 S C -0.205 174.542 174.600 0.245 0.000 1.225 5 S CA -0.559 57.712 58.200 0.118 0.000 0.986 5 S CB 0.610 63.850 63.200 0.067 0.000 1.008 5 S HN 1.002 nan 8.310 nan 0.000 0.565 6 R N -0.351 120.260 120.500 0.184 0.000 2.739 6 R HA 0.627 4.967 4.340 -0.000 0.000 0.271 6 R C -0.579 175.753 176.300 0.054 0.000 1.010 6 R CA -0.791 55.388 56.100 0.131 0.000 0.897 6 R CB 0.274 30.611 30.300 0.061 0.000 1.236 6 R HN 0.662 nan 8.270 nan 0.000 0.466 26 Y N 0.143 120.479 120.300 0.059 0.000 2.609 26 Y HA 0.779 5.329 4.550 0.000 0.000 0.342 26 Y C -1.252 174.730 175.900 0.136 0.000 1.058 26 Y CA -1.473 56.684 58.100 0.095 0.000 1.055 26 Y CB 0.833 39.337 38.460 0.073 0.000 1.292 26 Y HN 0.376 nan 8.280 nan 0.000 0.476 27 F N 3.242 123.202 119.950 0.016 0.000 2.394 27 F HA 0.649 5.176 4.527 -0.000 0.000 0.340 27 F C -1.039 174.714 175.800 -0.077 0.000 1.105 27 F CA -0.299 57.652 58.000 -0.081 0.000 1.124 27 F CB 0.911 39.920 39.000 0.015 0.000 1.145 27 F HN 0.730 nan 8.300 nan 0.000 0.505 28 N N 6.567 124.679 118.700 -0.980 0.000 2.537 28 N HA 0.474 5.214 4.740 -0.000 0.000 0.281 28 N C -1.744 173.256 175.510 -0.849 0.000 1.097 28 N CA -0.519 52.011 53.050 -0.867 0.000 0.964 28 N CB 1.364 39.577 38.487 -0.457 0.000 1.588 28 N HN 0.691 nan 8.380 nan 0.000 0.511 29 I N -0.912 119.123 120.570 -0.891 0.000 2.994 29 I HA 0.620 4.790 4.170 -0.000 0.000 0.306 29 I C -0.763 174.888 176.117 -0.776 0.000 1.195 29 I CA -1.076 59.821 61.300 -0.671 0.000 1.001 29 I CB 2.339 40.013 38.000 -0.544 0.000 1.244 29 I HN 0.288 nan 8.210 nan 0.000 0.437 30 N N 1.973 120.366 118.700 -0.511 0.000 2.499 30 N HA 0.334 5.074 4.740 -0.000 0.000 0.281 30 N C -0.851 174.392 175.510 -0.444 0.000 1.098 30 N CA -0.479 52.324 53.050 -0.411 0.000 0.979 30 N CB 1.010 39.399 38.487 -0.163 0.000 1.121 30 N HN 0.560 nan 8.380 nan 0.000 0.466 31 Y N 0.459 120.656 120.300 -0.172 0.000 2.458 31 Y HA 0.308 4.857 4.550 -0.000 0.000 0.254 31 Y C -0.327 175.183 175.900 -0.649 0.000 1.120 31 Y CA -0.210 57.632 58.100 -0.430 0.000 1.282 31 Y CB 0.219 38.309 38.460 -0.616 0.000 1.109 31 Y HN 0.380 nan 8.280 nan 0.000 0.526 32 F N 0.713 120.732 119.950 0.115 0.000 2.523 32 F HA 0.348 4.875 4.527 -0.000 0.000 0.329 32 F C 1.341 177.161 175.800 0.034 0.000 1.061 32 F CA -1.565 56.478 58.000 0.072 0.000 0.967 32 F CB 1.101 40.139 39.000 0.064 0.000 1.218 32 F HN -0.318 nan 8.300 nan 0.000 0.480 33 K N 0.302 120.833 120.400 0.218 0.000 2.418 33 K HA 0.039 4.359 4.320 -0.000 0.000 0.195 33 K C -0.862 175.796 176.600 0.096 0.000 1.035 33 K CA 0.847 57.204 56.287 0.116 0.000 1.003 33 K CB -0.086 32.465 32.500 0.085 0.000 0.793 33 K HN 0.551 nan 8.250 nan 0.000 0.494 34 D N 1.036 121.505 120.400 0.115 0.000 2.217 34 D HA 0.206 4.846 4.640 -0.000 0.000 0.243 34 D C 0.378 176.714 176.300 0.059 0.000 1.054 34 D CA -0.091 53.947 54.000 0.064 0.000 0.838 34 D CB 2.032 42.856 40.800 0.040 0.000 1.162 34 D HN 0.100 nan 8.370 nan 0.000 0.472 35 A N 2.197 125.037 122.820 0.035 0.000 2.019 35 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 35 A C 2.033 179.628 177.584 0.018 0.000 1.164 35 A CA 1.801 53.854 52.037 0.026 0.000 0.644 35 A CB -0.347 18.661 19.000 0.013 0.000 0.805 35 A HN 0.642 nan 8.150 nan 0.000 0.449 36 A N -0.537 122.287 122.820 0.006 0.000 2.076 36 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 36 A C 2.316 179.888 177.584 -0.019 0.000 1.160 36 A CA 1.903 53.935 52.037 -0.008 0.000 0.653 36 A CB -0.667 18.323 19.000 -0.018 0.000 0.801 36 A HN 0.443 nan 8.150 nan 0.000 0.455 37 S N 0.483 116.174 115.700 -0.015 0.000 2.453 37 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 37 S C 0.763 175.383 174.600 0.033 0.000 1.005 37 S CA 0.031 58.203 58.200 -0.046 0.000 0.949 37 S CB -0.386 62.778 63.200 -0.061 0.000 0.774 37 S HN 0.668 nan 8.310 nan 0.000 0.510 38 N N 1.750 120.483 118.700 0.055 0.000 2.344 38 N HA 0.189 4.929 4.740 -0.000 0.000 0.236 38 N C 0.679 176.212 175.510 0.038 0.000 1.279 38 N CA 0.451 53.534 53.050 0.054 0.000 0.882 38 N CB 0.017 38.519 38.487 0.025 0.000 1.110 38 N HN 0.268 nan 8.380 nan 0.000 0.436 39 G N -0.759 108.066 108.800 0.040 0.000 2.516 39 G HA2 0.447 4.407 3.960 -0.000 0.000 0.276 39 G HA3 0.447 4.407 3.960 -0.000 0.000 0.276 39 G C -0.270 174.644 174.900 0.022 0.000 1.390 39 G CA -0.124 44.998 45.100 0.036 0.000 1.050 39 G HN 0.705 nan 8.290 nan 0.000 0.519 40 A N -0.542 122.291 122.820 0.022 0.000 2.555 40 A HA 0.434 4.754 4.320 -0.000 0.000 0.233 40 A C 1.012 178.606 177.584 0.017 0.000 1.060 40 A CA 0.260 52.307 52.037 0.015 0.000 0.759 40 A CB -0.165 18.842 19.000 0.013 0.000 0.995 40 A HN 0.675 nan 8.150 nan 0.000 0.506 41 S N 0.810 116.517 115.700 0.011 0.000 2.585 41 S HA 0.194 4.664 4.470 -0.000 0.000 0.273 41 S C 0.412 175.022 174.600 0.016 0.000 1.339 41 S CA -0.273 57.933 58.200 0.010 0.000 1.028 41 S CB 0.456 63.659 63.200 0.005 0.000 0.906 41 S HN 0.596 nan 8.310 nan 0.000 0.528 42 K N 1.594 122.003 120.400 0.015 0.000 2.218 42 K HA 0.272 4.592 4.320 -0.000 0.000 0.276 42 K C -0.464 176.145 176.600 0.014 0.000 1.022 42 K CA -0.591 55.709 56.287 0.022 0.000 0.946 42 K CB 0.395 32.905 32.500 0.017 0.000 1.000 42 K HN 0.238 nan 8.250 nan 0.000 0.468 43 L N 0.000 121.233 121.223 0.016 0.000 2.949 43 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 43 L CA 0.000 54.846 54.840 0.011 0.000 0.813 43 L CB 0.000 42.065 42.059 0.010 0.000 0.961 43 L HN 0.000 nan 8.230 nan 0.000 0.502