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 2ws4_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.091 176.094 -0.005 0.000 1.182 2 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 2 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 3 N N 2.071 120.770 118.700 -0.001 0.000 2.416 3 N HA 0.177 4.928 4.740 0.020 0.000 0.265 3 N C 0.617 176.135 175.510 0.014 0.000 1.195 3 N CA 0.431 53.503 53.050 0.036 0.000 0.943 3 N CB 1.020 39.524 38.487 0.030 0.000 1.115 3 N HN 0.710 nan 8.380 nan 0.000 0.481 4 Q N 1.388 121.186 119.800 -0.004 0.000 2.360 4 Q HA 0.031 4.382 4.340 0.020 0.000 0.202 4 Q C -0.359 175.567 176.000 -0.123 0.000 0.915 4 Q CA 0.175 55.926 55.803 -0.087 0.000 0.943 4 Q CB 0.120 28.776 28.738 -0.136 0.000 1.064 4 Q HN 0.699 nan 8.270 nan 0.000 0.511 5 H N -0.098 118.957 119.070 -0.024 0.000 2.629 5 H HA 0.272 4.837 4.556 0.016 0.000 0.357 5 H C -0.667 174.657 175.328 -0.006 0.000 1.121 5 H CA 0.252 56.292 56.048 -0.013 0.000 1.406 5 H CB 0.687 30.445 29.762 -0.006 0.000 1.456 5 H HN 0.008 nan 8.280 nan 0.000 0.579 6 L N 3.184 124.481 121.223 0.122 0.000 2.377 6 L HA 0.378 4.730 4.340 0.020 0.000 0.270 6 L C -1.080 175.845 176.870 0.091 0.000 0.991 6 L CA -0.360 54.534 54.840 0.090 0.000 0.851 6 L CB 0.881 42.958 42.059 0.031 0.000 1.218 6 L HN 0.621 nan 8.230 nan 0.000 0.420 7 C N 1.971 121.343 119.300 0.121 0.000 2.634 7 C HA 0.902 5.374 4.460 0.020 0.000 0.313 7 C C 1.115 176.135 174.990 0.050 0.000 1.198 7 C CA 0.070 59.135 59.018 0.078 0.000 1.605 7 C CB 1.090 28.878 27.740 0.078 0.000 2.196 7 C HN 1.090 nan 8.230 nan 0.000 0.486 8 G N 2.626 111.431 108.800 0.008 0.000 2.550 8 G HA2 -0.314 3.658 3.960 0.020 0.000 0.277 8 G HA3 -0.314 3.658 3.960 0.020 0.000 0.277 8 G C 1.275 176.130 174.900 -0.075 0.000 1.190 8 G CA 1.102 46.182 45.100 -0.033 0.000 0.971 8 G HN 1.625 nan 8.290 nan 0.000 0.559 9 S N -0.543 115.061 115.700 -0.161 0.000 2.400 9 S HA -0.155 4.326 4.470 0.020 0.000 0.232 9 S C 1.794 176.272 174.600 -0.204 0.000 1.025 9 S CA 2.294 60.377 58.200 -0.195 0.000 0.993 9 S CB -0.586 62.467 63.200 -0.246 0.000 0.808 9 S HN 0.864 nan 8.310 nan 0.000 0.478 10 H N 0.492 119.562 119.070 -0.000 0.000 2.428 10 H HA 0.182 4.749 4.556 0.018 0.000 0.296 10 H C 2.049 177.363 175.328 -0.022 0.000 1.062 10 H CA 1.092 57.137 56.048 -0.004 0.000 1.350 10 H CB -0.180 29.583 29.762 0.002 0.000 1.403 10 H HN 0.305 nan 8.280 nan 0.000 0.533 11 L N 0.367 121.617 121.223 0.045 0.000 2.056 11 L HA -0.099 4.253 4.340 0.020 0.000 0.207 11 L C 1.996 178.807 176.870 -0.098 0.000 1.078 11 L CA 1.089 55.915 54.840 -0.023 0.000 0.749 11 L CB -0.409 41.635 42.059 -0.025 0.000 0.901 11 L HN 0.086 nan 8.230 nan 0.000 0.433 12 V N 0.023 119.895 119.914 -0.070 0.000 2.295 12 V HA -0.282 3.849 4.120 0.020 0.000 0.246 12 V C 2.481 178.552 176.094 -0.039 0.000 1.049 12 V CA 2.071 64.330 62.300 -0.068 0.000 1.024 12 V CB -0.695 31.149 31.823 0.035 0.000 0.648 12 V HN 0.505 nan 8.190 nan 0.000 0.447 13 E N 0.668 120.876 120.200 0.013 0.000 2.058 13 E HA -0.227 4.134 4.350 0.020 0.000 0.194 13 E C 2.302 178.938 176.600 0.060 0.000 0.997 13 E CA 1.477 57.924 56.400 0.078 0.000 0.801 13 E CB -0.434 29.316 29.700 0.083 0.000 0.746 13 E HN 0.597 nan 8.360 nan 0.000 0.450 14 A N 1.071 123.891 122.820 -0.001 0.000 1.933 14 A HA -0.142 4.190 4.320 0.020 0.000 0.218 14 A C 2.214 179.736 177.584 -0.103 0.000 1.175 14 A CA 1.038 53.053 52.037 -0.037 0.000 0.628 14 A CB -0.604 18.371 19.000 -0.042 0.000 0.814 14 A HN 0.123 nan 8.150 nan 0.000 0.444 15 L N -2.389 118.696 121.223 -0.231 0.000 2.046 15 L HA -0.197 4.155 4.340 0.020 0.000 0.208 15 L C 2.550 179.321 176.870 -0.165 0.000 1.077 15 L CA 1.795 56.384 54.840 -0.419 0.000 0.747 15 L CB -0.583 40.751 42.059 -1.208 0.000 0.896 15 L HN 0.586 nan 8.230 nan 0.000 0.432 16 Y N -0.198 120.003 120.300 -0.166 0.000 2.224 16 Y HA -0.305 4.256 4.550 0.018 0.000 0.289 16 Y C 2.425 178.337 175.900 0.021 0.000 1.146 16 Y CA 1.145 59.280 58.100 0.057 0.000 1.182 16 Y CB 0.199 38.730 38.460 0.119 0.000 0.983 16 Y HN 0.105 nan 8.280 nan 0.000 0.524 17 L N -0.746 120.457 121.223 -0.034 0.000 2.005 17 L HA -0.138 4.214 4.340 0.020 0.000 0.207 17 L C 2.087 178.897 176.870 -0.100 0.000 1.072 17 L CA 1.599 56.389 54.840 -0.084 0.000 0.744 17 L CB -0.891 41.151 42.059 -0.029 0.000 0.895 17 L HN 0.081 nan 8.230 nan 0.000 0.433 18 V N -1.416 118.450 119.914 -0.080 0.000 2.548 18 V HA -0.238 3.893 4.120 0.020 0.000 0.249 18 V C 2.343 178.400 176.094 -0.062 0.000 1.055 18 V CA 1.625 63.883 62.300 -0.071 0.000 1.065 18 V CB -0.270 31.509 31.823 -0.075 0.000 0.681 18 V HN 0.633 nan 8.190 nan 0.000 0.462 19 C N -0.806 118.463 119.300 -0.052 0.000 2.590 19 C HA 0.530 5.001 4.460 0.020 0.000 0.272 19 C C 1.793 176.767 174.990 -0.026 0.000 1.338 19 C CA -0.066 58.952 59.018 -0.001 0.000 1.746 19 C CB -0.922 26.875 27.740 0.095 0.000 2.020 19 C HN 0.767 nan 8.230 nan 0.000 0.531 20 G N 1.018 109.742 108.800 -0.126 0.000 2.564 20 G HA2 -0.211 3.761 3.960 0.020 0.000 0.273 20 G HA3 -0.211 3.761 3.960 0.020 0.000 0.273 20 G C -0.472 174.314 174.900 -0.191 0.000 1.242 20 G CA -0.255 44.705 45.100 -0.233 0.000 0.951 20 G HN 0.424 nan 8.290 nan 0.000 0.564 21 E N 2.188 122.309 120.200 -0.131 0.000 2.708 21 E HA 0.027 4.389 4.350 0.020 0.000 0.260 21 E C 1.367 177.979 176.600 0.020 0.000 0.937 21 E CA 1.215 57.596 56.400 -0.031 0.000 0.953 21 E CB -0.062 29.624 29.700 -0.022 0.000 0.915 21 E HN 0.715 nan 8.360 nan 0.000 0.487 22 R N 0.171 120.708 120.500 0.062 0.000 3.872 22 R HA -0.200 4.152 4.340 0.020 0.000 0.341 22 R C 1.060 177.426 176.300 0.111 0.000 1.172 22 R CA 0.501 56.645 56.100 0.073 0.000 0.901 22 R CB -2.796 27.536 30.300 0.054 0.000 1.422 22 R HN 0.777 nan 8.270 nan 0.000 0.523 23 G N 1.509 110.410 108.800 0.167 0.000 3.107 23 G HA2 -0.184 3.788 3.960 0.020 0.000 0.960 23 G HA3 -0.184 3.788 3.960 0.020 0.000 0.960 23 G C 0.327 175.417 174.900 0.317 0.000 1.029 23 G CA 1.686 46.971 45.100 0.309 0.000 0.787 23 G HN 0.612 nan 8.290 nan 0.000 1.039 24 F N -2.313 117.704 119.950 0.112 0.000 2.726 24 F HA 0.793 5.330 4.527 0.017 0.000 0.324 24 F C -0.552 175.321 175.800 0.121 0.000 1.140 24 F CA -2.200 55.834 58.000 0.057 0.000 0.964 24 F CB 1.180 40.162 39.000 -0.029 0.000 1.399 24 F HN 0.730 nan 8.300 nan 0.000 0.491 25 F N -0.778 119.314 119.950 0.238 0.000 2.563 25 F HA 0.944 5.477 4.527 0.010 0.000 0.316 25 F C -2.863 173.076 175.800 0.233 0.000 1.076 25 F CA -2.320 55.741 58.000 0.102 0.000 0.921 25 F CB 0.529 39.566 39.000 0.061 0.000 1.209 25 F HN 0.374 nan 8.300 nan 0.000 0.462 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P CA 0.000 63.265 63.100 0.276 0.000 0.000 26 P CB 0.000 31.832 31.700 0.220 0.000 0.000