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 3e7z_1_B 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 0.000 175.786 175.800 -0.023 0.000 0.967 1 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 1 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 2 V N 1.391 121.410 119.914 0.174 0.000 3.130 2 V HA 0.594 4.702 4.120 -0.020 0.000 0.310 2 V C -1.113 175.003 176.094 0.037 0.000 1.158 2 V CA -0.793 61.550 62.300 0.071 0.000 1.029 2 V CB 2.452 34.298 31.823 0.038 0.000 1.057 2 V HN 0.758 nan 8.190 nan 0.000 0.436 3 N N 3.338 122.038 118.700 -0.000 0.000 2.424 3 N HA 0.514 5.242 4.740 -0.020 0.000 0.257 3 N C -0.881 174.595 175.510 -0.056 0.000 1.250 3 N CA -0.319 52.709 53.050 -0.036 0.000 0.946 3 N CB 0.931 39.383 38.487 -0.058 0.000 1.175 3 N HN 0.761 nan 8.380 nan 0.000 0.477 4 Q N -0.572 119.176 119.800 -0.087 0.000 2.776 4 Q HA 0.235 4.563 4.340 -0.020 0.000 0.289 4 Q C -1.589 174.345 176.000 -0.109 0.000 0.912 4 Q CA -0.798 54.948 55.803 -0.094 0.000 0.789 4 Q CB 1.013 29.730 28.738 -0.036 0.000 1.498 4 Q HN 0.478 nan 8.270 nan 0.000 0.408 5 H N 1.165 120.224 119.070 -0.018 0.000 2.742 5 H HA 0.464 5.007 4.556 -0.022 0.000 0.302 5 H C -0.743 174.574 175.328 -0.018 0.000 1.069 5 H CA 0.100 56.140 56.048 -0.014 0.000 1.446 5 H CB 0.581 30.335 29.762 -0.014 0.000 1.462 5 H HN 0.341 nan 8.280 nan 0.000 0.499 6 L N 4.541 125.842 121.223 0.131 0.000 2.372 6 L HA 0.323 4.651 4.340 -0.020 0.000 0.273 6 L C -0.509 176.425 176.870 0.106 0.000 0.989 6 L CA -0.411 54.482 54.840 0.089 0.000 0.841 6 L CB 1.328 43.417 42.059 0.051 0.000 1.225 6 L HN 0.530 nan 8.230 nan 0.000 0.414 7 C N 1.703 121.075 119.300 0.121 0.000 2.667 7 C HA 0.885 5.333 4.460 -0.020 0.000 0.323 7 C C 1.266 176.326 174.990 0.117 0.000 1.214 7 C CA 0.065 59.151 59.018 0.113 0.000 1.721 7 C CB 1.162 28.952 27.740 0.083 0.000 2.275 7 C HN 1.083 nan 8.230 nan 0.000 0.491 8 G N 2.356 111.207 108.800 0.085 0.000 2.614 8 G HA2 -0.338 3.609 3.960 -0.020 0.000 0.303 8 G HA3 -0.338 3.609 3.960 -0.020 0.000 0.303 8 G C 1.275 176.130 174.900 -0.075 0.000 1.270 8 G CA 1.250 46.366 45.100 0.026 0.000 0.988 8 G HN 1.603 nan 8.290 nan 0.000 0.551 9 S N -0.808 114.792 115.700 -0.165 0.000 2.419 9 S HA -0.144 4.314 4.470 -0.020 0.000 0.233 9 S C 1.788 176.233 174.600 -0.259 0.000 1.016 9 S CA 1.988 60.035 58.200 -0.255 0.000 0.974 9 S CB -0.513 62.512 63.200 -0.292 0.000 0.786 9 S HN 0.721 nan 8.310 nan 0.000 0.492 10 H N 1.046 120.078 119.070 -0.065 0.000 2.421 10 H HA 0.109 4.652 4.556 -0.021 0.000 0.298 10 H C 2.182 177.466 175.328 -0.074 0.000 1.087 10 H CA 1.303 57.318 56.048 -0.054 0.000 1.330 10 H CB -0.383 29.363 29.762 -0.026 0.000 1.388 10 H HN 0.352 nan 8.280 nan 0.000 0.526 11 L N 0.471 121.708 121.223 0.023 0.000 2.056 11 L HA -0.138 4.190 4.340 -0.020 0.000 0.207 11 L C 2.386 179.163 176.870 -0.156 0.000 1.078 11 L CA 0.827 55.647 54.840 -0.033 0.000 0.749 11 L CB -0.192 41.882 42.059 0.026 0.000 0.901 11 L HN 0.061 nan 8.230 nan 0.000 0.433 12 V N -0.244 119.524 119.914 -0.243 0.000 2.427 12 V HA -0.224 3.884 4.120 -0.020 0.000 0.248 12 V C 2.499 178.468 176.094 -0.207 0.000 1.051 12 V CA 1.437 63.548 62.300 -0.316 0.000 1.048 12 V CB -0.423 31.182 31.823 -0.364 0.000 0.666 12 V HN 0.440 nan 8.190 nan 0.000 0.456 13 E N 0.346 120.473 120.200 -0.122 0.000 2.077 13 E HA -0.189 4.149 4.350 -0.020 0.000 0.193 13 E C 2.388 178.980 176.600 -0.015 0.000 0.989 13 E CA 1.483 57.861 56.400 -0.036 0.000 0.800 13 E CB -0.371 29.320 29.700 -0.014 0.000 0.746 13 E HN 0.576 nan 8.360 nan 0.000 0.452 14 A N 1.299 124.078 122.820 -0.068 0.000 1.902 14 A HA -0.146 4.162 4.320 -0.020 0.000 0.217 14 A C 2.370 179.837 177.584 -0.196 0.000 1.181 14 A CA 1.058 53.036 52.037 -0.098 0.000 0.623 14 A CB -0.743 18.204 19.000 -0.087 0.000 0.818 14 A HN 0.165 nan 8.150 nan 0.000 0.443 15 L N -2.055 118.957 121.223 -0.353 0.000 2.083 15 L HA -0.209 4.119 4.340 -0.020 0.000 0.209 15 L C 2.579 179.109 176.870 -0.566 0.000 1.083 15 L CA 1.790 56.245 54.840 -0.640 0.000 0.752 15 L CB -0.548 40.781 42.059 -1.218 0.000 0.899 15 L HN 0.640 nan 8.230 nan 0.000 0.433 16 Y N -0.175 119.857 120.300 -0.448 0.000 2.200 16 Y HA -0.250 4.301 4.550 0.000 0.000 0.290 16 Y C 2.325 178.201 175.900 -0.040 0.000 1.137 16 Y CA 1.354 59.423 58.100 -0.052 0.000 1.163 16 Y CB 0.015 38.511 38.460 0.060 0.000 0.988 16 Y HN -0.050 nan 8.280 nan 0.000 0.518 17 L N -0.676 120.483 121.223 -0.107 0.000 2.017 17 L HA -0.187 4.141 4.340 -0.020 0.000 0.208 17 L C 2.493 179.236 176.870 -0.211 0.000 1.073 17 L CA 1.482 56.222 54.840 -0.167 0.000 0.745 17 L CB -1.455 40.568 42.059 -0.060 0.000 0.894 17 L HN 0.233 nan 8.230 nan 0.000 0.432 18 V N -1.229 118.567 119.914 -0.196 0.000 2.379 18 V HA -0.274 3.834 4.120 -0.020 0.000 0.245 18 V C 2.544 178.545 176.094 -0.154 0.000 1.044 18 V CA 1.571 63.757 62.300 -0.189 0.000 1.036 18 V CB -0.140 31.565 31.823 -0.197 0.000 0.664 18 V HN 0.492 nan 8.190 nan 0.000 0.453 19 C N -0.942 118.277 119.300 -0.135 0.000 2.507 19 C HA 0.432 4.880 4.460 -0.020 0.000 0.280 19 C C 2.129 177.085 174.990 -0.056 0.000 1.345 19 C CA 0.003 58.996 59.018 -0.041 0.000 1.736 19 C CB -0.912 26.887 27.740 0.099 0.000 2.060 19 C HN 0.777 nan 8.230 nan 0.000 0.498 20 G N 2.224 110.922 108.800 -0.170 0.000 2.672 20 G HA2 -0.426 3.521 3.960 -0.020 0.000 0.324 20 G HA3 -0.426 3.521 3.960 -0.020 0.000 0.324 20 G C 0.917 175.767 174.900 -0.083 0.000 1.286 20 G CA 1.081 46.024 45.100 -0.262 0.000 1.004 20 G HN 0.657 nan 8.290 nan 0.000 0.548 21 E N 0.588 120.753 120.200 -0.059 0.000 2.267 21 E HA -0.116 4.222 4.350 -0.020 0.000 0.197 21 E C 2.367 178.975 176.600 0.014 0.000 0.998 21 E CA 1.243 57.638 56.400 -0.009 0.000 0.830 21 E CB -0.217 29.478 29.700 -0.009 0.000 0.751 21 E HN 0.626 nan 8.360 nan 0.000 0.491 22 R N 1.053 121.564 120.500 0.019 0.000 2.152 22 R HA 0.013 4.341 4.340 -0.020 0.000 0.232 22 R C 1.035 177.373 176.300 0.064 0.000 1.117 22 R CA 0.721 56.846 56.100 0.041 0.000 0.981 22 R CB -0.402 29.926 30.300 0.046 0.000 0.870 22 R HN 0.321 nan 8.270 nan 0.000 0.451 23 G N 0.239 109.089 108.800 0.084 0.000 2.781 23 G HA2 -0.197 3.751 3.960 -0.020 0.000 0.683 23 G HA3 -0.197 3.751 3.960 -0.020 0.000 0.683 23 G C -0.449 174.556 174.900 0.176 0.000 1.390 23 G CA -0.242 44.890 45.100 0.054 0.000 0.850 23 G HN 0.331 nan 8.290 nan 0.000 0.557 24 F N -2.114 117.894 119.950 0.096 0.000 2.741 24 F HA 0.837 5.347 4.527 -0.029 0.000 0.313 24 F C -0.515 175.397 175.800 0.187 0.000 1.153 24 F CA -1.973 56.070 58.000 0.073 0.000 0.931 24 F CB 0.957 39.932 39.000 -0.041 0.000 1.335 24 F HN 1.046 nan 8.300 nan 0.000 0.460 25 F N 0.565 120.708 119.950 0.321 0.000 2.508 25 F HA 0.725 5.241 4.527 -0.019 0.000 0.325 25 F C -1.679 174.377 175.800 0.427 0.000 1.090 25 F CA -1.534 56.609 58.000 0.240 0.000 0.945 25 F CB 1.549 40.617 39.000 0.113 0.000 1.156 25 F HN 0.678 nan 8.300 nan 0.000 0.463 26 Y N 2.587 123.085 120.300 0.329 0.000 2.376 26 Y HA 0.539 5.083 4.550 -0.011 0.000 0.326 26 Y C -0.779 175.239 175.900 0.195 0.000 0.970 26 Y CA -1.075 57.158 58.100 0.222 0.000 1.248 26 Y CB 1.546 40.164 38.460 0.263 0.000 1.117 26 Y HN 0.821 nan 8.280 nan 0.000 0.476 27 T N 5.098 119.529 114.554 -0.205 0.000 3.141 27 T HA 0.507 4.845 4.350 -0.020 0.000 0.377 27 T C -2.490 172.043 174.700 -0.277 0.000 1.258 27 T CA -1.521 60.481 62.100 -0.163 0.000 1.263 27 T CB 0.322 69.242 68.868 0.087 0.000 1.066 27 T HN 0.408 nan 8.240 nan 0.000 0.546 28 P HA 0.526 nan 4.420 nan 0.000 0.273 28 P C 0.292 177.517 177.300 -0.126 0.000 1.250 28 P CA -0.508 62.415 63.100 -0.294 0.000 0.793 28 P CB 0.358 31.895 31.700 -0.271 0.000 1.011 29 K N 0.000 120.357 120.400 -0.072 0.000 0.000 29 K HA 0.000 4.308 4.320 -0.020 0.000 0.000 29 K CA 0.000 56.266 56.287 -0.035 0.000 0.000 29 K CB 0.000 32.488 32.500 -0.019 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000