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 1xda_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.846 175.800 0.077 0.000 0.967 1 F CA 0.000 58.030 58.000 0.051 0.000 1.383 1 F CB 0.000 39.030 39.000 0.050 0.000 1.145 2 V N 3.826 123.669 119.914 -0.119 0.000 2.324 2 V HA -0.386 3.734 4.120 0.000 0.000 0.250 2 V C 1.833 177.750 176.094 -0.295 0.000 1.060 2 V CA 2.793 65.000 62.300 -0.154 0.000 1.042 2 V CB -0.514 31.241 31.823 -0.114 0.000 0.650 2 V HN 0.731 nan 8.190 nan 0.000 0.450 3 N N 0.103 118.344 118.700 -0.765 0.000 2.149 3 N HA -0.226 4.514 4.740 0.000 0.000 0.188 3 N C 1.801 177.114 175.510 -0.329 0.000 1.019 3 N CA 1.545 54.239 53.050 -0.593 0.000 0.857 3 N CB -0.404 37.608 38.487 -0.792 0.000 0.997 3 N HN 0.680 nan 8.380 nan 0.000 0.426 4 Q N -0.075 119.550 119.800 -0.292 0.000 2.119 4 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 4 Q C 1.844 177.868 176.000 0.040 0.000 0.972 4 Q CA 1.302 57.117 55.803 0.020 0.000 0.847 4 Q CB -0.130 28.732 28.738 0.208 0.000 0.903 4 Q HN 0.571 nan 8.270 nan 0.000 0.433 5 H N 0.252 119.301 119.070 -0.035 0.000 2.387 5 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 5 H C 1.863 177.178 175.328 -0.022 0.000 1.090 5 H CA 1.862 57.906 56.048 -0.007 0.000 1.332 5 H CB -0.059 29.693 29.762 -0.017 0.000 1.386 5 H HN 0.245 nan 8.280 nan 0.000 0.516 6 L N -1.002 120.209 121.223 -0.019 0.000 2.056 6 L HA -0.184 4.156 4.340 0.000 0.000 0.207 6 L C 2.907 179.802 176.870 0.042 0.000 1.078 6 L CA 1.070 55.907 54.840 -0.005 0.000 0.749 6 L CB -0.818 41.264 42.059 0.037 0.000 0.901 6 L HN 0.471 nan 8.230 nan 0.000 0.433 7 C N 0.806 120.116 119.300 0.016 0.000 2.413 7 C HA -0.120 4.340 4.460 0.000 0.000 0.276 7 C C 2.917 177.920 174.990 0.021 0.000 1.236 7 C CA 1.109 60.154 59.018 0.044 0.000 1.735 7 C CB -1.228 26.528 27.740 0.026 0.000 2.031 7 C HN 0.650 nan 8.230 nan 0.000 0.474 8 G N -0.726 108.051 108.800 -0.039 0.000 2.432 8 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 8 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 8 G C 1.909 176.630 174.900 -0.297 0.000 1.135 8 G CA 1.260 46.301 45.100 -0.098 0.000 0.767 8 G HN 0.633 nan 8.290 nan 0.000 0.550 9 S N -0.116 115.393 115.700 -0.319 0.000 2.370 9 S HA -0.183 4.287 4.470 0.000 0.000 0.226 9 S C 2.164 176.553 174.600 -0.351 0.000 1.033 9 S CA 1.576 59.550 58.200 -0.377 0.000 1.011 9 S CB -0.519 62.440 63.200 -0.401 0.000 0.852 9 S HN 0.588 nan 8.310 nan 0.000 0.457 10 H N 0.704 119.675 119.070 -0.166 0.000 2.395 10 H HA 0.084 4.640 4.556 0.000 0.000 0.299 10 H C 2.247 177.489 175.328 -0.144 0.000 1.070 10 H CA 1.447 57.419 56.048 -0.128 0.000 1.356 10 H CB -0.375 29.331 29.762 -0.093 0.000 1.401 10 H HN 0.374 nan 8.280 nan 0.000 0.524 11 L N 0.214 121.411 121.223 -0.044 0.000 2.046 11 L HA -0.157 4.183 4.340 0.000 0.000 0.208 11 L C 2.628 179.362 176.870 -0.227 0.000 1.077 11 L CA 0.688 55.472 54.840 -0.092 0.000 0.747 11 L CB -0.290 41.757 42.059 -0.020 0.000 0.896 11 L HN 0.060 nan 8.230 nan 0.000 0.432 12 V N -0.291 119.430 119.914 -0.321 0.000 2.515 12 V HA -0.248 3.872 4.120 0.000 0.000 0.250 12 V C 2.454 178.373 176.094 -0.291 0.000 1.058 12 V CA 1.798 63.861 62.300 -0.394 0.000 1.064 12 V CB -0.293 31.310 31.823 -0.367 0.000 0.675 12 V HN 0.446 nan 8.190 nan 0.000 0.461 13 E N 0.946 121.032 120.200 -0.189 0.000 2.072 13 E HA -0.139 4.211 4.350 0.000 0.000 0.191 13 E C 2.115 178.685 176.600 -0.050 0.000 0.985 13 E CA 1.638 57.984 56.400 -0.090 0.000 0.801 13 E CB -0.431 29.216 29.700 -0.089 0.000 0.750 13 E HN 0.489 nan 8.360 nan 0.000 0.452 14 A N 0.622 123.382 122.820 -0.100 0.000 1.877 14 A HA -0.110 4.210 4.320 0.000 0.000 0.216 14 A C 2.330 179.812 177.584 -0.171 0.000 1.186 14 A CA 1.469 53.449 52.037 -0.095 0.000 0.620 14 A CB -0.821 18.130 19.000 -0.082 0.000 0.822 14 A HN 0.341 nan 8.150 nan 0.000 0.443 15 L N -1.987 119.025 121.223 -0.353 0.000 2.079 15 L HA -0.224 4.116 4.340 0.000 0.000 0.210 15 L C 2.593 179.221 176.870 -0.402 0.000 1.081 15 L CA 1.886 56.394 54.840 -0.553 0.000 0.752 15 L CB -0.745 40.587 42.059 -1.212 0.000 0.896 15 L HN 0.607 nan 8.230 nan 0.000 0.433 16 Y N 0.773 120.815 120.300 -0.430 0.000 2.114 16 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 16 Y C 2.333 178.244 175.900 0.018 0.000 1.165 16 Y CA 1.682 59.800 58.100 0.030 0.000 1.148 16 Y CB -0.205 38.310 38.460 0.092 0.000 0.972 16 Y HN -0.007 nan 8.280 nan 0.000 0.504 17 L N -1.356 119.834 121.223 -0.054 0.000 2.027 17 L HA -0.194 4.146 4.340 0.000 0.000 0.206 17 L C 2.392 179.190 176.870 -0.120 0.000 1.074 17 L CA 1.154 55.925 54.840 -0.114 0.000 0.745 17 L CB -0.797 41.258 42.059 -0.007 0.000 0.898 17 L HN 0.122 nan 8.230 nan 0.000 0.433 18 V N -0.786 119.072 119.914 -0.093 0.000 2.343 18 V HA -0.307 3.813 4.120 0.000 0.000 0.247 18 V C 2.391 178.449 176.094 -0.061 0.000 1.051 18 V CA 1.822 64.078 62.300 -0.074 0.000 1.036 18 V CB -0.380 31.398 31.823 -0.076 0.000 0.654 18 V HN 0.567 nan 8.190 nan 0.000 0.451 19 C N -0.488 118.781 119.300 -0.050 0.000 2.514 19 C HA 0.418 4.878 4.460 0.000 0.000 0.271 19 C C 1.929 176.910 174.990 -0.015 0.000 1.399 19 C CA -0.122 58.902 59.018 0.009 0.000 1.765 19 C CB -1.433 26.382 27.740 0.125 0.000 1.893 19 C HN 0.815 nan 8.230 nan 0.000 0.531 20 G N 1.203 109.945 108.800 -0.096 0.000 2.602 20 G HA2 -0.347 3.613 3.960 0.000 0.000 0.306 20 G HA3 -0.347 3.613 3.960 0.000 0.000 0.306 20 G C 0.661 175.522 174.900 -0.066 0.000 1.301 20 G CA 0.719 45.745 45.100 -0.124 0.000 0.974 20 G HN 0.502 nan 8.290 nan 0.000 0.547 21 E N 0.686 120.861 120.200 -0.041 0.000 2.331 21 E HA -0.131 4.219 4.350 0.000 0.000 0.199 21 E C 2.717 179.323 176.600 0.010 0.000 1.008 21 E CA 1.050 57.442 56.400 -0.013 0.000 0.843 21 E CB -0.100 29.594 29.700 -0.009 0.000 0.761 21 E HN 0.521 nan 8.360 nan 0.000 0.507 22 R N 0.258 120.773 120.500 0.025 0.000 2.115 22 R HA 0.000 4.340 4.340 0.000 0.000 0.230 22 R C 1.310 177.649 176.300 0.066 0.000 1.111 22 R CA 0.542 56.671 56.100 0.049 0.000 0.976 22 R CB -0.341 29.998 30.300 0.065 0.000 0.870 22 R HN 0.148 nan 8.270 nan 0.000 0.445 23 G N 0.571 109.421 108.800 0.084 0.000 2.796 23 G HA2 -0.237 3.723 3.960 0.000 0.000 0.226 23 G HA3 -0.237 3.723 3.960 0.000 0.000 0.226 23 G C -0.287 174.738 174.900 0.208 0.000 1.381 23 G CA -0.081 45.070 45.100 0.084 0.000 0.867 23 G HN 0.355 nan 8.290 nan 0.000 0.552 24 F N -2.530 117.475 119.950 0.092 0.000 2.869 24 F HA 0.882 5.409 4.527 0.000 0.000 0.325 24 F C -0.541 175.366 175.800 0.178 0.000 1.184 24 F CA -1.806 56.240 58.000 0.076 0.000 0.951 24 F CB 0.993 39.971 39.000 -0.036 0.000 1.421 24 F HN 1.132 nan 8.300 nan 0.000 0.501 25 F N 0.325 120.492 119.950 0.360 0.000 2.540 25 F HA 0.730 5.257 4.527 -0.000 0.000 0.317 25 F C -1.919 174.130 175.800 0.416 0.000 1.104 25 F CA -1.703 56.446 58.000 0.247 0.000 0.913 25 F CB 1.362 40.429 39.000 0.111 0.000 1.170 25 F HN 0.675 nan 8.300 nan 0.000 0.450 26 Y N 1.744 122.235 120.300 0.319 0.000 2.331 26 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 26 Y C -1.174 174.847 175.900 0.203 0.000 0.960 26 Y CA -0.572 57.658 58.100 0.217 0.000 1.130 26 Y CB 2.011 40.621 38.460 0.250 0.000 1.164 26 Y HN 0.852 nan 8.280 nan 0.000 0.458 27 T N 8.330 122.568 114.554 -0.525 0.000 2.879 27 T HA 0.406 4.756 4.350 0.000 0.000 0.290 27 T C -2.687 171.680 174.700 -0.555 0.000 0.993 27 T CA -1.218 60.679 62.100 -0.338 0.000 0.975 27 T CB 1.442 70.277 68.868 -0.054 0.000 0.981 27 T HN 0.416 nan 8.240 nan 0.000 0.439 28 P HA 0.363 nan 4.420 nan 0.000 0.274 28 P C -0.037 177.234 177.300 -0.048 0.000 1.237 28 P CA -0.801 62.221 63.100 -0.129 0.000 0.793 28 P CB 0.745 32.513 31.700 0.114 0.000 0.977 29 K N 0.000 120.406 120.400 0.009 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.301 56.287 0.024 0.000 0.000 29 K CB 0.000 32.530 32.500 0.049 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000