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_A 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 4.033 3.960 0.121 0.000 0.244 1 G C 0.000 175.104 174.900 0.339 0.000 0.946 1 G CA 0.000 45.181 45.100 0.135 0.000 0.502 2 Y N 0.788 121.088 120.300 0.001 0.000 2.488 2 Y HA 0.332 4.889 4.550 0.012 0.000 0.325 2 Y C 0.017 175.920 175.900 0.005 0.000 1.204 2 Y CA -2.402 55.704 58.100 0.011 0.000 1.229 2 Y CB 1.391 39.867 38.460 0.026 0.000 1.274 2 Y HN -0.407 7.988 8.280 0.191 0.000 0.493 3 I N 0.932 121.594 120.570 0.154 0.000 2.577 3 I HA 0.374 4.551 4.170 0.012 0.000 0.300 3 I C -1.588 174.628 176.117 0.164 0.000 0.990 3 I CA -2.348 58.995 61.300 0.072 0.000 1.283 3 I CB 0.132 38.114 38.000 -0.029 0.000 1.411 3 I HN -0.216 8.068 8.210 0.125 0.000 0.515 4 P HA 0.188 4.713 4.420 0.174 0.000 0.284 4 P C -1.092 176.459 177.300 0.419 0.000 1.258 4 P CA -0.805 62.414 63.100 0.198 0.000 0.824 4 P CB 0.849 32.614 31.700 0.109 0.000 1.038 5 E N 1.437 121.799 120.200 0.270 0.000 2.442 5 E HA -0.253 4.181 4.350 0.141 0.000 0.262 5 E C -0.658 176.006 176.600 0.107 0.000 1.004 5 E CA 0.720 57.219 56.400 0.165 0.000 0.928 5 E CB 0.335 30.063 29.700 0.046 0.000 0.937 5 E HN 0.220 8.686 8.360 0.177 0.000 0.446 6 A N 5.899 128.475 122.820 -0.408 0.000 2.271 6 A HA 0.245 4.441 4.320 -0.207 0.000 0.288 6 A C -2.013 175.408 177.584 -0.272 0.000 1.094 6 A CA -1.577 50.072 52.037 -0.646 0.000 0.828 6 A CB -0.479 17.623 19.000 -1.496 0.000 1.091 6 A HN 0.295 8.110 8.150 -0.559 0.000 0.493 7 P HA -0.087 4.326 4.420 -0.012 0.000 0.267 7 P C -0.990 176.348 177.300 0.063 0.000 1.201 7 P CA 0.227 63.324 63.100 -0.006 0.000 0.775 7 P CB 0.559 32.312 31.700 0.089 0.000 0.854 8 R N 1.505 122.029 120.500 0.039 0.000 3.472 8 R HA 0.179 4.530 4.340 0.018 0.000 0.322 8 R C -0.584 175.734 176.300 0.031 0.000 1.330 8 R CA -0.086 56.027 56.100 0.023 0.000 1.387 8 R CB -0.547 29.753 30.300 -0.001 0.000 1.446 8 R HN 0.312 8.600 8.270 0.030 0.000 0.628 9 D N -0.632 119.801 120.400 0.056 0.000 2.424 9 D HA 0.015 4.671 4.640 0.026 0.000 0.220 9 D C 0.720 177.025 176.300 0.009 0.000 1.150 9 D CA -0.415 53.608 54.000 0.038 0.000 0.831 9 D CB -0.834 40.002 40.800 0.060 0.000 0.981 9 D HN -0.223 8.148 8.370 0.099 0.058 0.500 10 G N -1.017 107.779 108.800 -0.005 0.000 2.148 10 G HA2 -0.457 3.483 3.960 -0.033 0.000 0.254 10 G HA3 -0.457 3.487 3.960 -0.026 0.000 0.254 10 G C -0.683 174.179 174.900 -0.064 0.000 0.981 10 G CA 0.065 45.147 45.100 -0.031 0.000 0.670 10 G HN 0.288 8.501 8.290 0.004 0.079 0.528 11 Q N -0.246 119.498 119.800 -0.094 0.000 2.248 11 Q HA 0.131 4.370 4.340 -0.168 0.000 0.263 11 Q C -1.435 174.362 176.000 -0.338 0.000 1.007 11 Q CA -1.166 54.507 55.803 -0.218 0.000 0.877 11 Q CB 2.449 31.013 28.738 -0.290 0.000 1.315 11 Q HN -0.645 7.729 8.270 -0.046 -0.131 0.454 12 A N 1.703 124.299 122.820 -0.374 0.000 2.301 12 A HA 0.257 4.431 4.320 -0.243 0.000 0.312 12 A C -1.525 175.774 177.584 -0.474 0.000 1.182 12 A CA -0.598 51.248 52.037 -0.319 0.000 0.826 12 A CB 1.462 20.363 19.000 -0.165 0.000 1.134 12 A HN 0.198 8.162 8.150 -0.309 0.000 0.501 13 Y N 0.670 120.940 120.300 -0.050 0.000 2.485 13 Y HA 0.690 5.459 4.550 0.139 -0.136 0.345 13 Y C -0.332 175.672 175.900 0.172 0.000 0.998 13 Y CA -1.977 56.176 58.100 0.090 0.000 1.059 13 Y CB 3.297 41.827 38.460 0.117 0.000 1.234 13 Y HN 0.157 8.390 8.280 -0.079 0.000 0.461 14 V N 0.788 120.961 119.914 0.431 0.000 2.881 14 V HA 0.349 4.600 4.120 0.217 0.000 0.316 14 V C -1.025 175.267 176.094 0.330 0.000 1.070 14 V CA -2.535 59.901 62.300 0.226 0.000 0.976 14 V CB 2.790 34.470 31.823 -0.239 0.000 1.038 14 V HN 1.005 9.428 8.190 0.486 0.059 0.446 15 R N 3.985 124.552 120.500 0.110 0.000 2.239 15 R HA 0.637 4.831 4.340 -0.526 -0.169 0.332 15 R C -0.823 175.372 176.300 -0.177 0.000 0.988 15 R CA -2.217 53.727 56.100 -0.259 0.000 0.859 15 R CB -0.187 29.890 30.300 -0.372 0.000 1.148 15 R HN 0.376 8.709 8.270 0.104 0.000 0.482 16 K N 6.673 126.975 120.400 -0.162 0.000 2.464 16 K HA 0.320 4.597 4.320 -0.072 0.000 0.253 16 K C -1.497 175.046 176.600 -0.096 0.000 0.933 16 K CA -0.536 55.709 56.287 -0.071 0.000 0.801 16 K CB 2.627 35.158 32.500 0.052 0.000 1.271 16 K HN 0.161 8.281 8.250 -0.217 0.000 0.430 17 D N 2.362 122.718 120.400 -0.073 0.000 2.686 17 D HA -0.279 4.325 4.640 -0.060 0.000 0.235 17 D C -0.603 175.627 176.300 -0.116 0.000 1.160 17 D CA 0.859 54.818 54.000 -0.070 0.000 0.645 17 D CB -2.204 38.577 40.800 -0.032 0.000 1.039 17 D HN 0.618 8.955 8.370 -0.054 0.000 0.423 18 G N -5.735 102.960 108.800 -0.176 0.000 2.187 18 G HA2 -0.434 3.369 3.960 -0.262 0.000 0.261 18 G HA3 -0.434 3.433 3.960 -0.156 0.000 0.261 18 G C -1.105 173.610 174.900 -0.309 0.000 1.000 18 G CA 0.168 45.134 45.100 -0.225 0.000 0.718 18 G HN 0.255 8.434 8.290 -0.175 0.006 0.519 19 E N -1.230 118.763 120.200 -0.345 0.000 2.392 19 E HA 0.282 4.398 4.350 -0.391 0.000 0.269 19 E C -1.807 174.529 176.600 -0.440 0.000 0.924 19 E CA -2.110 54.083 56.400 -0.344 0.000 0.784 19 E CB 4.284 33.907 29.700 -0.128 0.000 1.292 19 E HN -0.045 7.970 8.360 -0.291 0.171 0.447 20 W N 0.134 121.369 121.300 -0.109 0.000 2.342 20 W HA 0.458 5.321 4.660 -0.000 -0.203 0.310 20 W C 0.335 176.909 176.519 0.092 0.000 1.128 20 W CA -1.096 56.167 57.345 -0.137 0.000 1.322 20 W CB 0.798 29.911 29.460 -0.578 0.000 1.251 20 W HN 0.215 8.307 8.180 -0.145 0.000 0.439 21 V N 0.428 120.691 119.914 0.582 0.000 2.435 21 V HA 0.483 4.916 4.120 0.522 0.000 0.290 21 V C -0.944 175.504 176.094 0.590 0.000 1.030 21 V CA -2.336 60.303 62.300 0.565 0.000 0.881 21 V CB 2.971 35.078 31.823 0.473 0.000 0.983 21 V HN 0.774 9.275 8.190 0.518 0.000 0.445 22 L N 6.417 127.898 121.223 0.431 0.000 2.628 22 L HA -0.120 4.242 4.340 -0.325 -0.217 0.274 22 L C 1.659 178.653 176.870 0.207 0.000 1.209 22 L CA 0.712 55.598 54.840 0.076 0.000 0.930 22 L CB -0.284 41.807 42.059 0.054 0.000 1.183 22 L HN 0.542 9.048 8.230 0.461 0.000 0.492 23 L N 7.633 128.883 121.223 0.044 0.000 2.017 23 L HA -0.273 4.088 4.340 0.035 0.000 0.208 23 L C 1.218 178.203 176.870 0.193 0.000 1.073 23 L CA 2.879 57.766 54.840 0.079 0.000 0.745 23 L CB -0.301 41.734 42.059 -0.040 0.000 0.894 23 L HN 1.120 9.156 8.230 -0.121 0.122 0.432 24 S N -2.913 112.836 115.700 0.081 0.000 2.420 24 S HA -0.347 4.160 4.470 0.062 0.000 0.237 24 S C 2.106 176.769 174.600 0.105 0.000 1.023 24 S CA 3.126 61.367 58.200 0.068 0.000 0.991 24 S CB -0.868 62.338 63.200 0.010 0.000 0.792 24 S HN 0.431 8.743 8.310 0.002 0.000 0.488 25 T N 4.935 119.584 114.554 0.159 0.000 3.007 25 T HA -0.192 4.159 4.350 0.002 0.000 0.270 25 T C 0.526 175.191 174.700 -0.058 0.000 1.107 25 T CA 3.223 65.352 62.100 0.049 0.000 1.118 25 T CB -0.108 68.776 68.868 0.027 0.000 0.889 25 T HN -0.393 7.806 8.240 0.209 0.167 0.506 26 F N -2.453 117.504 119.950 0.012 0.000 2.727 26 F HA 0.055 4.591 4.527 0.015 0.000 0.302 26 F C -0.356 175.448 175.800 0.006 0.000 1.097 26 F CA 0.060 58.068 58.000 0.013 0.000 1.330 26 F CB 0.571 39.583 39.000 0.021 0.000 1.084 26 F HN 0.476 8.897 8.300 0.531 0.197 0.578 27 L N 0.000 121.309 121.223 0.143 0.000 2.949 27 L HA 0.000 4.391 4.340 0.085 0.000 0.249 27 L CA 0.000 54.889 54.840 0.081 0.000 0.813 27 L CB 0.000 42.099 42.059 0.066 0.000 0.961 27 L HN 0.000 8.098 8.230 0.135 0.212 0.502