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 1rfo_1_C DATA FIRST_RESID 1 DATA SEQUENCE GYIPEAPRDG QAYVRKDGEW VLLSTFL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.037 3.960 0.128 0.000 0.244 1 G C 0.000 175.104 174.900 0.340 0.000 0.946 1 G CA 0.000 45.176 45.100 0.127 0.000 0.502 2 Y N 1.068 121.375 120.300 0.011 0.000 2.453 2 Y HA 0.324 4.887 4.550 0.022 0.000 0.326 2 Y C 0.086 176.002 175.900 0.026 0.000 1.186 2 Y CA -2.509 55.605 58.100 0.023 0.000 1.200 2 Y CB 1.311 39.792 38.460 0.035 0.000 1.247 2 Y HN -0.460 7.919 8.280 0.165 0.000 0.482 3 I N 0.962 121.646 120.570 0.190 0.000 2.612 3 I HA 0.346 4.554 4.170 0.062 0.000 0.295 3 I C -1.528 174.717 176.117 0.213 0.000 1.011 3 I CA -2.283 59.092 61.300 0.126 0.000 1.326 3 I CB -0.004 38.032 38.000 0.059 0.000 1.427 3 I HN -0.203 8.104 8.210 0.162 0.000 0.537 4 P HA 0.175 4.708 4.420 0.187 0.000 0.282 4 P C -1.070 176.482 177.300 0.420 0.000 1.249 4 P CA -0.762 62.479 63.100 0.235 0.000 0.806 4 P CB 0.788 32.579 31.700 0.151 0.000 0.984 5 E N 2.247 122.581 120.200 0.223 0.000 2.442 5 E HA -0.260 4.111 4.350 0.036 0.000 0.262 5 E C -0.613 175.944 176.600 -0.072 0.000 1.004 5 E CA 0.661 57.100 56.400 0.065 0.000 0.928 5 E CB 0.453 30.150 29.700 -0.005 0.000 0.937 5 E HN 0.216 8.668 8.360 0.154 0.000 0.446 6 A N 5.686 128.156 122.820 -0.584 0.000 2.272 6 A HA 0.205 4.167 4.320 -0.597 0.000 0.275 6 A C -1.958 175.415 177.584 -0.351 0.000 1.096 6 A CA -1.375 50.178 52.037 -0.807 0.000 0.822 6 A CB -0.643 17.517 19.000 -1.400 0.000 1.088 6 A HN 0.297 8.047 8.150 -0.668 0.000 0.495 7 P HA -0.105 4.273 4.420 -0.071 0.000 0.268 7 P C -1.330 175.966 177.300 -0.006 0.000 1.208 7 P CA 0.195 63.244 63.100 -0.086 0.000 0.777 7 P CB 0.760 32.454 31.700 -0.011 0.000 0.875 8 R N 0.431 120.931 120.500 -0.001 0.000 3.130 8 R HA 0.169 4.507 4.340 -0.004 0.000 0.348 8 R C -0.294 176.017 176.300 0.018 0.000 1.241 8 R CA -0.676 55.424 56.100 0.000 0.000 1.141 8 R CB -0.644 29.646 30.300 -0.017 0.000 1.453 8 R HN 0.321 8.588 8.270 -0.004 0.000 0.590 9 D N -1.609 118.819 120.400 0.047 0.000 2.388 9 D HA 0.010 4.664 4.640 0.024 0.000 0.221 9 D C 0.851 177.166 176.300 0.024 0.000 1.133 9 D CA -0.659 53.364 54.000 0.039 0.000 0.831 9 D CB -1.336 39.500 40.800 0.059 0.000 0.962 9 D HN -0.271 8.082 8.370 0.084 0.068 0.502 10 G N -0.925 107.882 108.800 0.011 0.000 2.148 10 G HA2 -0.446 3.503 3.960 -0.019 0.000 0.254 10 G HA3 -0.446 3.507 3.960 -0.012 0.000 0.254 10 G C -0.586 174.291 174.900 -0.037 0.000 0.981 10 G CA 0.061 45.153 45.100 -0.013 0.000 0.670 10 G HN 0.327 8.541 8.290 0.015 0.085 0.528 11 Q N -0.071 119.704 119.800 -0.041 0.000 2.274 11 Q HA 0.101 4.351 4.340 -0.150 0.000 0.260 11 Q C -1.497 174.321 176.000 -0.304 0.000 0.974 11 Q CA -1.338 54.362 55.803 -0.171 0.000 0.876 11 Q CB 1.792 30.413 28.738 -0.196 0.000 1.297 11 Q HN -0.669 7.729 8.270 0.022 -0.114 0.446 12 A N 3.368 125.979 122.820 -0.348 0.000 2.309 12 A HA 0.256 4.465 4.320 -0.186 0.000 0.298 12 A C -1.512 175.786 177.584 -0.477 0.000 1.165 12 A CA -0.563 51.302 52.037 -0.287 0.000 0.821 12 A CB 1.364 20.278 19.000 -0.143 0.000 1.102 12 A HN 0.265 8.246 8.150 -0.282 0.000 0.500 13 Y N 0.723 121.025 120.300 0.004 0.000 2.509 13 Y HA 0.654 5.441 4.550 0.196 -0.119 0.341 13 Y C -0.321 175.741 175.900 0.270 0.000 1.038 13 Y CA -1.924 56.273 58.100 0.162 0.000 1.089 13 Y CB 3.525 42.106 38.460 0.201 0.000 1.241 13 Y HN 0.111 8.382 8.280 -0.016 0.000 0.468 14 V N 0.847 121.064 119.914 0.506 0.000 2.667 14 V HA 0.328 4.606 4.120 0.263 0.000 0.308 14 V C -1.067 175.203 176.094 0.293 0.000 1.048 14 V CA -2.414 60.053 62.300 0.278 0.000 0.928 14 V CB 2.679 34.429 31.823 -0.121 0.000 1.004 14 V HN 1.130 9.592 8.190 0.563 0.066 0.444 15 R N 5.510 126.046 120.500 0.061 0.000 2.207 15 R HA 0.649 4.742 4.340 -0.706 -0.176 0.334 15 R C -0.564 175.603 176.300 -0.223 0.000 1.013 15 R CA -2.017 53.855 56.100 -0.381 0.000 0.858 15 R CB -0.241 29.750 30.300 -0.516 0.000 1.094 15 R HN 0.426 8.764 8.270 0.114 0.000 0.457 16 K N 7.134 127.406 120.400 -0.214 0.000 2.565 16 K HA 0.134 4.397 4.320 -0.096 0.000 0.251 16 K C -1.425 175.111 176.600 -0.107 0.000 0.956 16 K CA -0.034 56.194 56.287 -0.098 0.000 0.809 16 K CB 2.103 34.617 32.500 0.024 0.000 1.267 16 K HN 0.324 8.393 8.250 -0.301 0.000 0.438 17 D N 5.363 125.708 120.400 -0.092 0.000 2.723 17 D HA -0.216 4.385 4.640 -0.065 0.000 0.236 17 D C -0.473 175.755 176.300 -0.119 0.000 1.138 17 D CA 1.408 55.361 54.000 -0.078 0.000 0.676 17 D CB -1.096 39.681 40.800 -0.039 0.000 1.069 17 D HN 0.630 8.951 8.370 -0.081 0.000 0.430 18 G N -5.533 103.161 108.800 -0.177 0.000 2.187 18 G HA2 -0.419 3.392 3.960 -0.248 0.000 0.261 18 G HA3 -0.419 3.455 3.960 -0.144 0.000 0.261 18 G C -1.142 173.584 174.900 -0.290 0.000 1.000 18 G CA 0.291 45.263 45.100 -0.214 0.000 0.718 18 G HN 0.212 8.393 8.290 -0.182 0.000 0.519 19 E N -1.293 118.704 120.200 -0.337 0.000 2.392 19 E HA 0.266 4.410 4.350 -0.345 0.000 0.269 19 E C -1.825 174.515 176.600 -0.435 0.000 0.924 19 E CA -1.982 54.224 56.400 -0.323 0.000 0.784 19 E CB 4.130 33.763 29.700 -0.112 0.000 1.292 19 E HN -0.545 7.467 8.360 -0.296 0.169 0.447 20 W N -0.095 121.177 121.300 -0.047 0.000 2.316 20 W HA 0.473 5.378 4.660 0.073 -0.201 0.308 20 W C 0.174 176.799 176.519 0.177 0.000 1.106 20 W CA -0.938 56.391 57.345 -0.028 0.000 1.262 20 W CB 0.885 30.131 29.460 -0.357 0.000 1.233 20 W HN 0.251 8.396 8.180 -0.059 0.000 0.447 21 V N 3.656 123.935 119.914 0.608 0.000 2.513 21 V HA 0.258 4.705 4.120 0.545 0.000 0.299 21 V C -0.449 176.003 176.094 0.597 0.000 1.035 21 V CA -1.809 60.840 62.300 0.583 0.000 0.889 21 V CB 2.740 34.847 31.823 0.473 0.000 0.988 21 V HN 1.022 9.424 8.190 0.534 0.109 0.440 22 L N 6.059 127.507 121.223 0.376 0.000 2.559 22 L HA -0.026 4.281 4.340 -0.472 -0.251 0.274 22 L C 1.862 178.842 176.870 0.183 0.000 1.205 22 L CA 0.754 55.584 54.840 -0.016 0.000 0.907 22 L CB 0.339 42.373 42.059 -0.040 0.000 1.153 22 L HN 0.470 8.952 8.230 0.420 0.000 0.490 23 L N 7.062 128.321 121.223 0.060 0.000 2.079 23 L HA -0.262 4.203 4.340 0.209 0.000 0.210 23 L C 1.178 178.176 176.870 0.212 0.000 1.081 23 L CA 2.838 57.764 54.840 0.144 0.000 0.752 23 L CB -0.124 41.936 42.059 0.002 0.000 0.896 23 L HN 0.993 9.030 8.230 -0.126 0.117 0.433 24 S N -2.807 112.944 115.700 0.085 0.000 2.469 24 S HA -0.265 4.243 4.470 0.063 0.000 0.238 24 S C 1.967 176.605 174.600 0.063 0.000 0.998 24 S CA 3.097 61.332 58.200 0.059 0.000 0.957 24 S CB -0.808 62.394 63.200 0.003 0.000 0.764 24 S HN 0.399 8.702 8.310 0.009 0.012 0.514 25 T N 5.307 119.908 114.554 0.078 0.000 3.007 25 T HA -0.182 4.118 4.350 -0.083 0.000 0.270 25 T C 0.318 174.868 174.700 -0.249 0.000 1.107 25 T CA 3.301 65.346 62.100 -0.092 0.000 1.118 25 T CB -0.169 68.606 68.868 -0.155 0.000 0.889 25 T HN -0.257 7.905 8.240 0.151 0.168 0.506 26 F N -2.238 117.715 119.950 0.006 0.000 2.664 26 F HA 0.061 4.594 4.527 0.010 0.000 0.303 26 F C -0.464 175.337 175.800 0.002 0.000 1.092 26 F CA -0.083 57.922 58.000 0.008 0.000 1.305 26 F CB 0.598 39.606 39.000 0.014 0.000 1.054 26 F HN -0.139 8.208 8.300 0.394 0.190 0.565 27 L N 0.000 121.295 121.223 0.119 0.000 2.949 27 L HA 0.000 4.388 4.340 0.079 0.000 0.249 27 L CA 0.000 54.883 54.840 0.071 0.000 0.813 27 L CB 0.000 42.096 42.059 0.062 0.000 0.961 27 L HN 0.000 8.068 8.230 0.090 0.216 0.502