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 1bph_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.754 175.800 -0.077 0.000 0.967 1 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.027 0.000 1.145 2 V N -0.672 118.863 119.914 -0.632 0.000 3.235 2 V HA 0.267 4.388 4.120 0.001 0.000 0.259 2 V C 0.397 176.318 176.094 -0.288 0.000 1.133 2 V CA 1.292 63.269 62.300 -0.538 0.000 1.128 2 V CB -0.908 30.531 31.823 -0.640 0.000 0.757 2 V HN 0.340 nan 8.190 nan 0.000 0.469 3 N N 2.888 121.465 118.700 -0.205 0.000 3.298 3 N HA 0.380 5.121 4.740 0.001 0.000 0.292 3 N C -0.088 175.350 175.510 -0.121 0.000 1.271 3 N CA -0.207 52.753 53.050 -0.150 0.000 1.184 3 N CB 0.098 38.516 38.487 -0.116 0.000 1.452 3 N HN 0.886 nan 8.380 nan 0.000 0.534 4 Q N -1.184 118.527 119.800 -0.149 0.000 2.737 4 Q HA 0.311 4.652 4.340 0.001 0.000 0.307 4 Q C -1.251 174.629 176.000 -0.200 0.000 0.905 4 Q CA -0.959 54.767 55.803 -0.129 0.000 0.753 4 Q CB 1.213 29.954 28.738 0.006 0.000 1.463 4 Q HN 0.253 nan 8.270 nan 0.000 0.455 5 H N 0.786 119.856 119.070 -0.000 0.000 2.800 5 H HA 0.365 4.921 4.556 0.001 0.000 0.291 5 H C -0.703 174.639 175.328 0.024 0.000 1.076 5 H CA 0.104 56.158 56.048 0.010 0.000 1.452 5 H CB 0.598 30.378 29.762 0.029 0.000 1.461 5 H HN 0.290 nan 8.280 nan 0.000 0.488 6 L N 4.603 125.868 121.223 0.070 0.000 2.316 6 L HA 0.313 4.654 4.340 0.001 0.000 0.280 6 L C -0.452 176.465 176.870 0.078 0.000 1.006 6 L CA -0.449 54.398 54.840 0.011 0.000 0.836 6 L CB 1.189 43.158 42.059 -0.150 0.000 1.221 6 L HN 0.565 nan 8.230 nan 0.000 0.418 7 C N 2.003 121.385 119.300 0.137 0.000 2.634 7 C HA 0.865 5.326 4.460 0.001 0.000 0.313 7 C C 1.208 176.268 174.990 0.116 0.000 1.198 7 C CA 0.049 59.141 59.018 0.124 0.000 1.605 7 C CB 1.085 28.893 27.740 0.113 0.000 2.196 7 C HN 1.093 nan 8.230 nan 0.000 0.486 8 G N 2.642 111.508 108.800 0.110 0.000 2.611 8 G HA2 -0.346 3.614 3.960 0.001 0.000 0.301 8 G HA3 -0.346 3.614 3.960 0.001 0.000 0.301 8 G C 1.342 176.238 174.900 -0.006 0.000 1.233 8 G CA 1.315 46.459 45.100 0.073 0.000 0.993 8 G HN 1.622 nan 8.290 nan 0.000 0.553 9 S N -0.908 114.790 115.700 -0.004 0.000 2.419 9 S HA -0.150 4.320 4.470 0.001 0.000 0.233 9 S C 1.821 176.430 174.600 0.014 0.000 1.016 9 S CA 1.967 60.146 58.200 -0.036 0.000 0.974 9 S CB -0.571 62.615 63.200 -0.023 0.000 0.786 9 S HN 0.825 nan 8.310 nan 0.000 0.492 10 H N 0.232 119.272 119.070 -0.049 0.000 2.319 10 H HA -0.060 4.496 4.556 0.001 0.000 0.299 10 H C 2.167 177.474 175.328 -0.035 0.000 1.092 10 H CA 1.488 57.523 56.048 -0.021 0.000 1.302 10 H CB -0.102 29.668 29.762 0.012 0.000 1.373 10 H HN 0.392 nan 8.280 nan 0.000 0.497 11 L N 0.413 121.630 121.223 -0.009 0.000 2.056 11 L HA -0.116 4.225 4.340 0.001 0.000 0.207 11 L C 2.325 179.071 176.870 -0.207 0.000 1.078 11 L CA 1.071 55.848 54.840 -0.105 0.000 0.749 11 L CB -0.579 41.469 42.059 -0.019 0.000 0.901 11 L HN 0.096 nan 8.230 nan 0.000 0.433 12 V N -0.118 119.630 119.914 -0.277 0.000 2.343 12 V HA -0.287 3.834 4.120 0.001 0.000 0.247 12 V C 2.581 178.520 176.094 -0.259 0.000 1.051 12 V CA 1.913 63.986 62.300 -0.378 0.000 1.036 12 V CB -0.627 30.976 31.823 -0.367 0.000 0.654 12 V HN 0.613 nan 8.190 nan 0.000 0.451 13 E N 0.332 120.469 120.200 -0.104 0.000 2.110 13 E HA -0.214 4.137 4.350 0.001 0.000 0.193 13 E C 2.202 178.833 176.600 0.053 0.000 0.988 13 E CA 1.347 57.760 56.400 0.022 0.000 0.804 13 E CB -0.232 29.516 29.700 0.081 0.000 0.745 13 E HN 0.565 nan 8.360 nan 0.000 0.458 14 A N 0.967 123.772 122.820 -0.026 0.000 1.902 14 A HA -0.137 4.184 4.320 0.001 0.000 0.217 14 A C 2.202 179.703 177.584 -0.139 0.000 1.181 14 A CA 1.105 53.140 52.037 -0.002 0.000 0.623 14 A CB -0.671 18.253 19.000 -0.125 0.000 0.818 14 A HN 0.329 nan 8.150 nan 0.000 0.443 15 L N -2.020 118.988 121.223 -0.359 0.000 2.046 15 L HA -0.213 4.128 4.340 0.001 0.000 0.208 15 L C 2.590 179.110 176.870 -0.583 0.000 1.077 15 L CA 1.868 56.332 54.840 -0.627 0.000 0.747 15 L CB -0.608 40.746 42.059 -1.175 0.000 0.896 15 L HN 0.616 nan 8.230 nan 0.000 0.432 16 Y N 0.573 120.484 120.300 -0.649 0.000 2.128 16 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 16 Y C 2.291 178.180 175.900 -0.019 0.000 1.154 16 Y CA 1.678 59.686 58.100 -0.153 0.000 1.149 16 Y CB -0.260 38.178 38.460 -0.037 0.000 0.976 16 Y HN 0.003 nan 8.280 nan 0.000 0.505 17 L N -1.370 119.797 121.223 -0.093 0.000 2.056 17 L HA -0.184 4.156 4.340 0.001 0.000 0.207 17 L C 2.336 179.181 176.870 -0.042 0.000 1.078 17 L CA 1.099 55.884 54.840 -0.091 0.000 0.749 17 L CB -0.656 41.459 42.059 0.093 0.000 0.901 17 L HN 0.109 nan 8.230 nan 0.000 0.433 18 V N -1.352 118.559 119.914 -0.006 0.000 2.488 18 V HA -0.233 3.888 4.120 0.001 0.000 0.246 18 V C 2.365 178.430 176.094 -0.048 0.000 1.046 18 V CA 1.427 63.714 62.300 -0.022 0.000 1.053 18 V CB -0.060 31.714 31.823 -0.082 0.000 0.679 18 V HN 0.540 nan 8.190 nan 0.000 0.458 19 C N -0.425 118.840 119.300 -0.058 0.000 2.464 19 C HA 0.392 4.852 4.460 0.001 0.000 0.278 19 C C 2.013 177.002 174.990 -0.001 0.000 1.375 19 C CA 0.155 59.177 59.018 0.008 0.000 1.761 19 C CB -1.204 26.608 27.740 0.119 0.000 1.944 19 C HN 0.795 nan 8.230 nan 0.000 0.509 20 G N 1.664 110.416 108.800 -0.080 0.000 2.611 20 G HA2 -0.397 3.563 3.960 0.001 0.000 0.301 20 G HA3 -0.397 3.563 3.960 0.001 0.000 0.301 20 G C 0.874 175.751 174.900 -0.038 0.000 1.233 20 G CA 0.723 45.755 45.100 -0.114 0.000 0.993 20 G HN 0.629 nan 8.290 nan 0.000 0.553 21 E N 0.835 121.024 120.200 -0.017 0.000 2.478 21 E HA 0.021 4.371 4.350 0.001 0.000 0.198 21 E C 2.318 178.938 176.600 0.033 0.000 1.046 21 E CA 1.077 57.484 56.400 0.012 0.000 0.870 21 E CB -0.055 29.649 29.700 0.007 0.000 0.818 21 E HN 0.558 nan 8.360 nan 0.000 0.527 22 R N 0.703 121.228 120.500 0.042 0.000 2.073 22 R HA 0.121 4.461 4.340 0.001 0.000 0.229 22 R C 1.091 177.440 176.300 0.082 0.000 1.120 22 R CA 1.060 57.195 56.100 0.059 0.000 0.967 22 R CB -0.276 30.066 30.300 0.071 0.000 0.862 22 R HN 0.324 nan 8.270 nan 0.000 0.436 23 G N -0.773 108.102 108.800 0.124 0.000 2.710 23 G HA2 -0.087 3.873 3.960 0.001 0.000 0.668 23 G HA3 -0.087 3.873 3.960 0.001 0.000 0.668 23 G C -0.534 174.500 174.900 0.224 0.000 1.320 23 G CA -0.358 44.814 45.100 0.120 0.000 0.860 23 G HN 0.303 nan 8.290 nan 0.000 0.538 24 F N -2.531 117.470 119.950 0.085 0.000 2.831 24 F HA 0.871 5.398 4.527 0.001 0.000 0.318 24 F C -0.704 175.180 175.800 0.141 0.000 1.174 24 F CA -1.886 56.125 58.000 0.019 0.000 0.918 24 F CB 0.957 39.926 39.000 -0.052 0.000 1.364 24 F HN 1.217 nan 8.300 nan 0.000 0.475 25 F N 0.529 120.625 119.950 0.243 0.000 2.540 25 F HA 0.708 5.235 4.527 0.000 0.000 0.317 25 F C -1.901 174.119 175.800 0.368 0.000 1.104 25 F CA -1.684 56.406 58.000 0.150 0.000 0.913 25 F CB 1.445 40.486 39.000 0.068 0.000 1.170 25 F HN 0.672 nan 8.300 nan 0.000 0.450 26 Y N 3.374 123.866 120.300 0.320 0.000 2.447 26 Y HA 0.547 5.097 4.550 0.001 0.000 0.325 26 Y C -0.644 175.385 175.900 0.215 0.000 0.976 26 Y CA -1.196 57.059 58.100 0.258 0.000 1.280 26 Y CB 1.369 40.018 38.460 0.316 0.000 1.104 26 Y HN 0.853 nan 8.280 nan 0.000 0.486 27 T N 5.820 120.272 114.554 -0.170 0.000 3.060 27 T HA 0.316 4.666 4.350 0.001 0.000 0.367 27 T C -2.179 172.312 174.700 -0.348 0.000 1.229 27 T CA -2.011 59.977 62.100 -0.187 0.000 1.104 27 T CB 1.341 70.241 68.868 0.053 0.000 1.083 27 T HN 0.469 nan 8.240 nan 0.000 0.524 28 P HA 0.027 nan 4.420 nan 0.000 0.218 28 P C 0.632 177.842 177.300 -0.152 0.000 1.149 28 P CA 1.077 63.938 63.100 -0.398 0.000 0.817 28 P CB -0.068 31.417 31.700 -0.359 0.000 0.785 29 K N 0.358 120.689 120.400 -0.114 0.000 2.229 29 K HA 0.652 4.972 4.320 0.001 0.000 0.247 29 K C 0.252 176.827 176.600 -0.042 0.000 1.117 29 K CA -0.236 56.019 56.287 -0.053 0.000 1.036 29 K CB -0.253 32.225 32.500 -0.038 0.000 1.654 29 K HN 0.381 nan 8.250 nan 0.000 0.405 30 A N 0.000 122.801 122.820 -0.032 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 30 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486