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 2phb_1_B DATA FIRST_RESID 0 DATA SEQUENCE LCSLDNGDcD QFCHEEQNSV VcSCARGYTL ADNGKACIPT GPYPCGKQTL DATA SEQUENCE E 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.875 176.870 0.009 0.000 1.165 0 L CA 0.000 54.844 54.840 0.008 0.000 0.813 0 L CB 0.000 42.062 42.059 0.004 0.000 0.961 1 C N -0.245 119.060 119.300 0.009 0.000 2.472 1 C HA -0.062 4.398 4.460 -0.000 0.000 0.278 1 C C 2.369 177.360 174.990 0.003 0.000 1.447 1 C CA 1.156 60.180 59.018 0.009 0.000 1.773 1 C CB -0.646 27.097 27.740 0.004 0.000 1.793 1 C HN 0.908 nan 8.230 nan 0.000 0.544 2 S N 0.009 115.709 115.700 0.000 0.000 2.461 2 S HA 0.041 4.510 4.470 -0.000 0.000 0.228 2 S C 0.594 175.194 174.600 0.000 0.000 1.005 2 S CA 0.519 58.718 58.200 -0.002 0.000 0.942 2 S CB -0.071 63.127 63.200 -0.003 0.000 0.776 2 S HN 0.509 nan 8.310 nan 0.000 0.514 3 L N 3.092 124.316 121.223 0.002 0.000 2.259 3 L HA 0.268 4.608 4.340 -0.000 0.000 0.288 3 L C -0.012 176.860 176.870 0.002 0.000 1.051 3 L CA 0.498 55.339 54.840 0.002 0.000 0.824 3 L CB -0.458 41.602 42.059 0.003 0.000 1.206 3 L HN 0.175 nan 8.230 nan 0.000 0.429 4 D N 3.580 123.981 120.400 0.001 0.000 2.792 4 D HA -0.302 4.338 4.640 -0.000 0.000 0.231 4 D C 0.233 176.534 176.300 0.001 0.000 1.160 4 D CA 1.438 55.439 54.000 0.000 0.000 0.697 4 D CB -0.721 40.079 40.800 -0.000 0.000 1.070 4 D HN 0.913 nan 8.370 nan 0.000 0.426 5 N N -1.709 116.993 118.700 0.004 0.000 3.923 5 N HA -0.132 4.608 4.740 -0.000 0.000 0.306 5 N C 0.592 176.108 175.510 0.009 0.000 2.133 5 N CA 1.324 54.379 53.050 0.008 0.000 2.838 5 N CB -0.395 38.096 38.487 0.007 0.000 0.433 5 N HN 0.497 nan 8.380 nan 0.000 0.727 6 G N 3.212 112.021 108.800 0.015 0.000 2.872 6 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.246 6 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.246 6 G C 0.554 175.460 174.900 0.011 0.000 0.789 6 G CA 0.913 46.023 45.100 0.015 0.000 1.940 6 G HN 1.052 nan 8.290 nan 0.000 0.573 7 D N -2.287 118.116 120.400 0.005 0.000 3.039 7 D HA -0.198 4.442 4.640 -0.000 0.000 0.222 7 D C 0.725 177.021 176.300 -0.006 0.000 1.179 7 D CA 0.940 54.940 54.000 -0.001 0.000 0.880 7 D CB -1.638 39.162 40.800 -0.000 0.000 1.115 7 D HN 0.483 nan 8.370 nan 0.000 0.416 8 c N -0.354 118.244 118.600 -0.003 0.000 2.539 8 c HA 0.265 4.835 4.570 -0.000 0.000 0.392 8 c C 1.930 175.995 174.090 -0.042 0.000 1.269 8 c CA -0.839 55.481 56.329 -0.014 0.000 2.250 8 c CB 1.110 43.625 42.510 0.009 0.000 2.584 8 c HN 0.228 nan 8.230 nan 0.000 0.589 9 D N -0.368 119.987 120.400 -0.076 0.000 2.123 9 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 9 D C 1.553 177.755 176.300 -0.162 0.000 0.976 9 D CA 1.519 55.450 54.000 -0.115 0.000 0.831 9 D CB 0.316 41.028 40.800 -0.146 0.000 0.974 9 D HN 0.727 nan 8.370 nan 0.000 0.469 10 Q N -1.357 118.315 119.800 -0.213 0.000 3.065 10 Q HA 0.250 4.590 4.340 -0.000 0.000 0.208 10 Q C -0.346 175.596 176.000 -0.096 0.000 1.163 10 Q CA -0.750 54.877 55.803 -0.294 0.000 0.338 10 Q CB 0.082 28.405 28.738 -0.692 0.000 5.725 10 Q HN -0.040 nan 8.270 nan 0.000 0.301 11 F N 1.240 121.184 119.950 -0.009 0.000 2.602 11 F HA 0.185 4.712 4.527 0.000 0.000 0.367 11 F C 0.280 176.137 175.800 0.094 0.000 1.126 11 F CA -1.144 56.886 58.000 0.051 0.000 1.321 11 F CB 0.211 39.286 39.000 0.124 0.000 1.094 11 F HN 0.243 nan 8.300 nan 0.000 0.594 12 C N 3.725 123.198 119.300 0.288 0.000 2.481 12 C HA 0.699 5.158 4.460 -0.000 0.000 0.324 12 C C -0.711 174.367 174.990 0.146 0.000 1.170 12 C CA -0.360 58.782 59.018 0.206 0.000 1.361 12 C CB -0.121 27.674 27.740 0.091 0.000 1.977 12 C HN 0.848 nan 8.230 nan 0.000 0.459 13 H N 1.572 120.670 119.070 0.046 0.000 2.771 13 H HA 0.526 5.082 4.556 -0.000 0.000 0.367 13 H C -0.712 174.627 175.328 0.018 0.000 1.172 13 H CA -0.523 55.540 56.048 0.026 0.000 1.186 13 H CB 1.283 31.059 29.762 0.024 0.000 1.790 13 H HN 0.610 nan 8.280 nan 0.000 0.556 14 E N 1.407 121.683 120.200 0.126 0.000 2.489 14 E HA 0.199 4.549 4.350 -0.000 0.000 0.232 14 E C -0.776 175.864 176.600 0.067 0.000 0.990 14 E CA -0.321 56.123 56.400 0.072 0.000 0.768 14 E CB 0.907 30.627 29.700 0.034 0.000 1.270 14 E HN 0.473 nan 8.360 nan 0.000 0.423 15 E N 1.467 121.708 120.200 0.067 0.000 2.214 15 E HA 0.152 4.502 4.350 -0.000 0.000 0.274 15 E C -0.169 176.449 176.600 0.029 0.000 0.977 15 E CA -0.741 55.687 56.400 0.046 0.000 0.827 15 E CB 1.158 30.881 29.700 0.039 0.000 1.130 15 E HN 0.217 nan 8.360 nan 0.000 0.394 16 Q N 1.523 121.336 119.800 0.022 0.000 2.436 16 Q HA -0.326 4.014 4.340 -0.000 0.000 0.264 16 Q C -0.529 175.480 176.000 0.015 0.000 1.093 16 Q CA 1.248 57.061 55.803 0.016 0.000 0.994 16 Q CB -1.986 26.759 28.738 0.013 0.000 1.434 16 Q HN 0.820 nan 8.270 nan 0.000 0.520 17 N N -2.256 116.455 118.700 0.018 0.000 2.746 17 N HA -0.264 4.476 4.740 -0.000 0.000 0.250 17 N C -0.398 175.122 175.510 0.016 0.000 1.055 17 N CA 0.428 53.487 53.050 0.015 0.000 0.699 17 N CB -0.745 37.749 38.487 0.011 0.000 0.919 17 N HN 0.467 nan 8.380 nan 0.000 0.548 18 S N -1.109 114.604 115.700 0.022 0.000 4.323 18 S HA 0.787 5.256 4.470 -0.000 0.000 0.245 18 S C -1.335 173.283 174.600 0.030 0.000 1.102 18 S CA 0.090 58.303 58.200 0.022 0.000 1.550 18 S CB 1.848 65.060 63.200 0.019 0.000 1.359 18 S HN 0.145 nan 8.310 nan 0.000 0.725 19 V N 1.332 121.265 119.914 0.033 0.000 2.752 19 V HA 0.677 4.797 4.120 -0.000 0.000 0.302 19 V C -1.287 174.835 176.094 0.046 0.000 1.133 19 V CA -0.555 61.771 62.300 0.044 0.000 0.919 19 V CB 1.355 33.198 31.823 0.034 0.000 1.026 19 V HN 0.666 nan 8.190 nan 0.000 0.429 20 V N 5.419 125.375 119.914 0.070 0.000 2.482 20 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 20 V C -0.193 175.950 176.094 0.081 0.000 1.026 20 V CA -0.195 62.136 62.300 0.052 0.000 0.856 20 V CB 1.249 33.086 31.823 0.022 0.000 1.001 20 V HN 1.018 nan 8.190 nan 0.000 0.424 21 c N 5.319 123.953 118.600 0.057 0.000 2.443 21 c HA 0.942 5.512 4.570 -0.000 0.000 0.369 21 c C 0.725 174.846 174.090 0.051 0.000 1.241 21 c CA 0.067 56.437 56.329 0.067 0.000 2.413 21 c CB 0.647 43.171 42.510 0.024 0.000 2.451 21 c HN 1.127 nan 8.230 nan 0.000 0.595 22 S N -0.140 115.606 115.700 0.076 0.000 2.656 22 S HA 0.815 5.284 4.470 -0.000 0.000 0.273 22 S C -1.118 173.436 174.600 -0.078 0.000 1.168 22 S CA -0.701 57.539 58.200 0.066 0.000 0.817 22 S CB 0.615 63.908 63.200 0.155 0.000 1.146 22 S HN 0.863 nan 8.310 nan 0.000 0.475 23 C N 0.599 119.829 119.300 -0.116 0.000 3.044 23 C HA 0.993 5.453 4.460 -0.000 0.000 0.315 23 C C 0.982 175.809 174.990 -0.271 0.000 1.320 23 C CA -0.577 58.191 59.018 -0.416 0.000 1.582 23 C CB 0.892 28.501 27.740 -0.218 0.000 2.039 23 C HN 1.243 nan 8.230 nan 0.000 0.466 24 A N 0.700 123.280 122.820 -0.400 0.000 2.327 24 A HA 0.560 4.880 4.320 -0.000 0.000 0.255 24 A C 0.360 178.081 177.584 0.228 0.000 1.099 24 A CA -0.189 51.903 52.037 0.092 0.000 0.801 24 A CB 0.126 19.177 19.000 0.084 0.000 1.062 24 A HN 0.912 nan 8.150 nan 0.000 0.496 25 R N -0.453 120.186 120.500 0.232 0.000 2.522 25 R HA 0.343 4.683 4.340 -0.000 0.000 0.284 25 R C 1.105 177.503 176.300 0.163 0.000 1.032 25 R CA 1.462 57.663 56.100 0.169 0.000 1.049 25 R CB -0.153 30.223 30.300 0.127 0.000 0.956 25 R HN 1.663 nan 8.270 nan 0.000 0.422 26 G N 2.389 111.241 108.800 0.087 0.000 2.179 26 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 26 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 26 G C -0.831 173.965 174.900 -0.173 0.000 0.990 26 G CA -0.081 44.989 45.100 -0.048 0.000 0.646 26 G HN 0.570 nan 8.290 nan 0.000 0.517 27 Y N 0.857 121.148 120.300 -0.015 0.000 2.536 27 Y HA 0.662 5.211 4.550 -0.000 0.000 0.347 27 Y C 0.647 176.531 175.900 -0.027 0.000 1.000 27 Y CA -0.124 57.957 58.100 -0.033 0.000 1.051 27 Y CB 2.215 40.636 38.460 -0.065 0.000 1.259 27 Y HN 0.288 nan 8.280 nan 0.000 0.468 28 T N -0.022 114.612 114.554 0.133 0.000 2.856 28 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 28 T C -1.003 173.731 174.700 0.057 0.000 1.008 28 T CA -0.888 61.254 62.100 0.070 0.000 0.997 28 T CB 1.479 70.368 68.868 0.036 0.000 0.992 28 T HN 0.489 nan 8.240 nan 0.000 0.454 29 L N 3.386 124.627 121.223 0.031 0.000 2.418 29 L HA 0.583 4.923 4.340 -0.000 0.000 0.274 29 L C 0.764 177.641 176.870 0.011 0.000 1.135 29 L CA 0.072 54.919 54.840 0.011 0.000 0.870 29 L CB -0.652 41.410 42.059 0.005 0.000 1.154 29 L HN 1.027 nan 8.230 nan 0.000 0.462 30 A N 3.986 126.811 122.820 0.008 0.000 2.455 30 A HA 0.065 4.385 4.320 -0.000 0.000 0.244 30 A C 1.042 178.628 177.584 0.003 0.000 1.099 30 A CA 0.476 52.517 52.037 0.007 0.000 0.786 30 A CB -0.054 18.949 19.000 0.004 0.000 1.051 30 A HN 0.904 nan 8.150 nan 0.000 0.508 31 D N 0.271 120.672 120.400 0.003 0.000 2.133 31 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 31 D C 1.328 177.628 176.300 0.001 0.000 0.997 31 D CA 2.131 56.132 54.000 0.002 0.000 0.840 31 D CB -0.308 40.493 40.800 0.001 0.000 0.947 31 D HN 0.775 nan 8.370 nan 0.000 0.452 32 N N 0.024 118.724 118.700 -0.000 0.000 2.575 32 N HA 0.024 4.763 4.740 -0.000 0.000 0.192 32 N C 1.306 176.815 175.510 -0.001 0.000 1.200 32 N CA 0.852 53.902 53.050 -0.001 0.000 0.897 32 N CB -0.395 38.091 38.487 -0.002 0.000 0.990 32 N HN 0.207 nan 8.380 nan 0.000 0.449 33 G N -0.364 108.436 108.800 -0.001 0.000 2.212 33 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.267 33 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.267 33 G C 0.742 175.641 174.900 -0.002 0.000 1.002 33 G CA 1.168 46.268 45.100 -0.000 0.000 0.729 33 G HN 0.560 nan 8.290 nan 0.000 0.517 34 K N -0.660 119.736 120.400 -0.007 0.000 2.410 34 K HA 0.536 4.856 4.320 -0.000 0.000 0.204 34 K C 1.540 178.123 176.600 -0.030 0.000 1.268 34 K CA 0.340 56.619 56.287 -0.013 0.000 0.896 34 K CB 0.375 32.869 32.500 -0.009 0.000 1.401 34 K HN 0.496 nan 8.250 nan 0.000 0.479 35 A N 1.332 124.138 122.820 -0.024 0.000 2.425 35 A HA 0.268 4.587 4.320 -0.000 0.000 0.242 35 A C -0.205 177.358 177.584 -0.035 0.000 1.077 35 A CA -0.098 51.920 52.037 -0.031 0.000 0.781 35 A CB 0.121 19.113 19.000 -0.013 0.000 1.020 35 A HN 0.432 nan 8.150 nan 0.000 0.494 36 C N 2.997 122.265 119.300 -0.052 0.000 2.301 36 C HA 0.503 4.963 4.460 -0.000 0.000 0.323 36 C C -0.153 174.906 174.990 0.115 0.000 1.265 36 C CA -0.694 58.304 59.018 -0.033 0.000 1.503 36 C CB -0.383 27.207 27.740 -0.250 0.000 2.195 36 C HN 0.585 nan 8.230 nan 0.000 0.477 37 I N 4.839 125.499 120.570 0.150 0.000 2.331 37 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 37 I C -2.244 173.959 176.117 0.143 0.000 0.998 37 I CA -3.082 58.301 61.300 0.137 0.000 1.267 37 I CB 0.852 38.883 38.000 0.052 0.000 1.386 37 I HN 0.260 nan 8.210 nan 0.000 0.476 38 P HA 0.118 nan 4.420 nan 0.000 0.267 38 P C 0.849 178.029 177.300 -0.200 0.000 1.209 38 P CA 0.202 63.124 63.100 -0.296 0.000 0.763 38 P CB 0.657 32.219 31.700 -0.230 0.000 0.816 39 T N 1.332 115.742 114.554 -0.241 0.000 2.951 39 T HA 0.131 4.481 4.350 -0.000 0.000 0.268 39 T C 0.888 175.518 174.700 -0.115 0.000 1.073 39 T CA 1.434 63.455 62.100 -0.132 0.000 1.134 39 T CB -0.194 68.610 68.868 -0.107 0.000 0.884 39 T HN 0.648 nan 8.240 nan 0.000 0.479 40 G N 0.972 109.683 108.800 -0.148 0.000 2.663 40 G HA2 0.558 4.517 3.960 -0.000 0.000 0.299 40 G HA3 0.558 4.517 3.960 -0.000 0.000 0.299 40 G C -3.034 171.776 174.900 -0.149 0.000 1.372 40 G CA -1.015 44.016 45.100 -0.115 0.000 0.781 40 G HN -0.096 nan 8.290 nan 0.000 0.491 41 P HA 0.182 nan 4.420 nan 0.000 0.270 41 P C -0.927 176.233 177.300 -0.233 0.000 1.223 41 P CA 0.312 63.221 63.100 -0.317 0.000 0.785 41 P CB 0.241 31.710 31.700 -0.385 0.000 0.923 42 Y N -2.424 117.844 120.300 -0.053 0.000 3.125 42 Y HA -0.149 4.401 4.550 0.000 0.000 0.200 42 Y C -1.423 174.434 175.900 -0.072 0.000 1.373 42 Y CA -0.294 57.779 58.100 -0.046 0.000 1.180 42 Y CB -3.108 35.333 38.460 -0.031 0.000 1.381 42 Y HN 0.416 nan 8.280 nan 0.000 0.501 43 P HA 0.261 nan 4.420 nan 0.000 0.272 43 P C 0.502 177.810 177.300 0.013 0.000 1.223 43 P CA -0.035 62.964 63.100 -0.169 0.000 0.784 43 P CB 0.828 32.247 31.700 -0.468 0.000 0.923 44 C N -0.117 119.218 119.300 0.058 0.000 2.665 44 C HA 0.521 4.981 4.460 -0.000 0.000 0.416 44 C C 1.649 176.772 174.990 0.222 0.000 1.305 44 C CA 0.584 59.692 59.018 0.151 0.000 1.903 44 C CB -1.094 26.746 27.740 0.167 0.000 2.704 44 C HN 1.016 nan 8.230 nan 0.000 0.629 45 G N 2.076 110.964 108.800 0.147 0.000 2.179 45 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 45 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 45 G C -0.128 174.838 174.900 0.111 0.000 0.977 45 G CA 0.481 45.654 45.100 0.122 0.000 0.641 45 G HN 0.850 nan 8.290 nan 0.000 0.533 46 K N 1.028 121.503 120.400 0.125 0.000 2.206 46 K HA 0.447 4.767 4.320 -0.000 0.000 0.264 46 K C 0.569 177.224 176.600 0.092 0.000 0.967 46 K CA -0.533 55.816 56.287 0.103 0.000 0.844 46 K CB 1.409 33.973 32.500 0.107 0.000 1.099 46 K HN 0.509 nan 8.250 nan 0.000 0.441 47 Q N 0.931 120.774 119.800 0.071 0.000 2.392 47 Q HA 0.068 4.407 4.340 -0.000 0.000 0.262 47 Q C 0.276 176.328 176.000 0.087 0.000 1.003 47 Q CA 0.263 56.106 55.803 0.065 0.000 0.888 47 Q CB 0.448 29.213 28.738 0.047 0.000 1.260 47 Q HN 0.600 nan 8.270 nan 0.000 0.435 48 T N -0.841 113.775 114.554 0.103 0.000 2.882 48 T HA 0.405 4.755 4.350 -0.000 0.000 0.287 48 T C 0.655 175.420 174.700 0.109 0.000 0.992 48 T CA -0.697 61.498 62.100 0.157 0.000 1.076 48 T CB 0.585 69.591 68.868 0.230 0.000 0.961 48 T HN 0.555 nan 8.240 nan 0.000 0.490 49 L N -0.056 121.227 121.223 0.100 0.000 2.537 49 L HA 0.465 4.805 4.340 -0.000 0.000 0.224 49 L C 1.022 177.932 176.870 0.067 0.000 1.065 49 L CA 0.070 54.946 54.840 0.061 0.000 0.860 49 L CB 0.158 42.235 42.059 0.030 0.000 1.086 49 L HN 0.590 nan 8.230 nan 0.000 0.482 50 E N 0.000 120.260 120.200 0.099 0.000 2.725 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 50 E CA 0.000 56.460 56.400 0.100 0.000 0.976 50 E CB 0.000 29.724 29.700 0.040 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440