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 2pxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 0.000 175.934 175.800 0.223 0.000 0.967 1 F CA 0.000 58.083 58.000 0.138 0.000 1.383 1 F CB 0.000 39.073 39.000 0.121 0.000 1.145 2 D N 3.890 124.053 120.400 -0.395 0.000 2.727 2 D HA 0.357 4.997 4.640 -0.000 0.000 0.264 2 D C 0.717 176.676 176.300 -0.569 0.000 1.101 2 D CA -0.582 53.209 54.000 -0.349 0.000 1.122 2 D CB 0.644 41.327 40.800 -0.196 0.000 1.390 2 D HN 0.480 nan 8.370 nan 0.000 0.606 3 L N -0.174 120.685 121.223 -0.607 0.000 2.265 3 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 3 L C 1.815 178.575 176.870 -0.184 0.000 1.117 3 L CA 0.826 55.373 54.840 -0.489 0.000 0.782 3 L CB -0.527 41.230 42.059 -0.504 0.000 0.914 3 L HN 0.364 nan 8.230 nan 0.000 0.441 4 N N -0.111 118.483 118.700 -0.176 0.000 2.142 4 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 4 N C 1.263 176.745 175.510 -0.046 0.000 1.023 4 N CA 1.414 54.412 53.050 -0.086 0.000 0.852 4 N CB -0.180 38.263 38.487 -0.073 0.000 0.998 4 N HN 0.412 nan 8.380 nan 0.000 0.424 5 D N 0.859 121.208 120.400 -0.086 0.000 2.077 5 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 5 D C 1.765 178.152 176.300 0.145 0.000 0.986 5 D CA 0.532 54.551 54.000 0.030 0.000 0.829 5 D CB -0.669 40.158 40.800 0.045 0.000 0.983 5 D HN 0.115 nan 8.370 nan 0.000 0.453 6 F N 1.692 121.584 119.950 -0.096 0.000 2.176 6 F HA -0.245 4.282 4.527 0.000 0.000 0.301 6 F C 2.117 177.975 175.800 0.096 0.000 1.071 6 F CA 0.864 58.958 58.000 0.157 0.000 1.289 6 F CB -0.268 38.830 39.000 0.162 0.000 1.028 6 F HN -0.102 nan 8.300 nan 0.000 0.494 7 L N 0.742 121.996 121.223 0.050 0.000 2.046 7 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 7 L C 2.331 179.160 176.870 -0.068 0.000 1.077 7 L CA 1.779 56.591 54.840 -0.047 0.000 0.747 7 L CB -1.085 40.970 42.059 -0.007 0.000 0.896 7 L HN 0.069 nan 8.230 nan 0.000 0.432 8 E N 0.175 120.367 120.200 -0.013 0.000 2.108 8 E HA -0.244 4.106 4.350 -0.000 0.000 0.203 8 E C 1.172 177.752 176.600 -0.034 0.000 1.022 8 E CA 1.149 57.547 56.400 -0.003 0.000 0.823 8 E CB -0.522 29.203 29.700 0.042 0.000 0.744 8 E HN 0.683 nan 8.360 nan 0.000 0.456 24 V N 2.088 122.004 119.914 0.003 0.000 3.514 24 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 24 V C 2.559 178.656 176.094 0.006 0.000 1.346 24 V CA 1.394 63.698 62.300 0.008 0.000 1.156 24 V CB -0.551 31.281 31.823 0.014 0.000 1.029 24 V HN 1.374 nan 8.190 nan 0.000 0.428 25 L N -0.989 120.232 121.223 -0.004 0.000 2.275 25 L HA 0.219 4.559 4.340 -0.000 0.000 0.215 25 L C 2.656 179.518 176.870 -0.013 0.000 1.119 25 L CA 2.282 57.113 54.840 -0.016 0.000 0.790 25 L CB -1.573 40.467 42.059 -0.032 0.000 0.919 25 L HN 0.701 nan 8.230 nan 0.000 0.443 26 V N -0.216 119.693 119.914 -0.007 0.000 2.626 26 V HA 0.208 4.328 4.120 -0.000 0.000 0.252 26 V C 2.127 178.222 176.094 0.002 0.000 1.067 26 V CA 2.197 64.494 62.300 -0.005 0.000 1.081 26 V CB -1.284 30.536 31.823 -0.004 0.000 0.686 26 V HN 0.873 nan 8.190 nan 0.000 0.468 30 A N 1.842 124.666 122.820 0.007 0.000 1.903 30 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 30 A C 2.112 179.701 177.584 0.008 0.000 1.191 30 A CA 1.902 53.943 52.037 0.006 0.000 0.638 30 A CB -0.794 18.210 19.000 0.007 0.000 0.823 30 A HN 0.273 nan 8.150 nan 0.000 0.451 31 I N -0.472 120.108 120.570 0.018 0.000 2.142 31 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 31 I C 2.317 178.440 176.117 0.010 0.000 1.078 31 I CA 1.595 62.906 61.300 0.018 0.000 1.343 31 I CB -0.280 37.741 38.000 0.034 0.000 1.046 31 I HN 0.334 nan 8.210 nan 0.000 0.405 32 I N 0.732 121.314 120.570 0.020 0.000 2.361 32 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 32 I C 1.727 177.837 176.117 -0.013 0.000 1.133 32 I CA 1.054 62.355 61.300 0.002 0.000 1.413 32 I CB -0.584 37.432 38.000 0.026 0.000 1.073 32 I HN 0.323 nan 8.210 nan 0.000 0.424 33 N N 0.518 119.214 118.700 -0.006 0.000 2.550 33 N HA -0.005 4.735 4.740 -0.000 0.000 0.186 33 N C 0.719 176.222 175.510 -0.013 0.000 1.110 33 N CA 0.411 53.455 53.050 -0.011 0.000 0.912 33 N CB 0.091 38.573 38.487 -0.008 0.000 0.968 33 N HN 0.213 nan 8.380 nan 0.000 0.448 39 E N 1.784 121.946 120.200 -0.064 0.000 2.110 39 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 39 E C 1.759 178.282 176.600 -0.128 0.000 0.988 39 E CA 1.147 57.498 56.400 -0.083 0.000 0.804 39 E CB 0.054 29.711 29.700 -0.072 0.000 0.745 39 E HN 0.160 nan 8.360 nan 0.000 0.458 40 R N 0.096 120.520 120.500 -0.126 0.000 2.148 40 R HA -0.006 4.334 4.340 -0.000 0.000 0.223 40 R C 2.167 178.354 176.300 -0.189 0.000 1.088 40 R CA 0.991 56.986 56.100 -0.175 0.000 0.985 40 R CB -0.043 30.180 30.300 -0.129 0.000 0.880 40 R HN 0.090 nan 8.270 nan 0.000 0.451 41 A N 0.738 123.483 122.820 -0.125 0.000 1.903 41 A HA -0.014 4.306 4.320 -0.000 0.000 0.213 41 A C 1.288 178.823 177.584 -0.082 0.000 1.185 41 A CA 0.731 52.709 52.037 -0.097 0.000 0.628 41 A CB 0.229 19.193 19.000 -0.059 0.000 0.830 41 A HN 0.055 nan 8.150 nan 0.000 0.446 42 K N -0.155 120.200 120.400 -0.075 0.000 2.961 42 K HA 0.299 4.619 4.320 -0.000 0.000 0.187 42 K C -2.330 174.235 176.600 -0.060 0.000 1.110 42 K CA -1.840 54.419 56.287 -0.046 0.000 0.968 42 K CB 0.841 33.325 32.500 -0.027 0.000 1.287 42 K HN 0.018 nan 8.250 nan 0.000 0.578 43 P HA -0.291 nan 4.420 nan 0.000 0.219 43 P C 0.915 178.192 177.300 -0.039 0.000 1.151 43 P CA 1.331 64.356 63.100 -0.126 0.000 0.850 43 P CB 0.198 31.763 31.700 -0.224 0.000 0.784 44 E N 0.618 120.819 120.200 0.002 0.000 2.265 44 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 44 E C 1.807 178.406 176.600 -0.002 0.000 0.996 44 E CA 1.148 57.556 56.400 0.014 0.000 0.832 44 E CB -1.267 28.448 29.700 0.025 0.000 0.756 44 E HN 0.428 nan 8.360 nan 0.000 0.491 45 I N -1.116 119.446 120.570 -0.014 0.000 3.001 45 I HA 0.055 4.225 4.170 -0.000 0.000 0.268 45 I C 1.155 177.262 176.117 -0.018 0.000 1.267 45 I CA 0.211 61.502 61.300 -0.015 0.000 1.472 45 I CB -0.379 37.609 38.000 -0.020 0.000 1.089 45 I HN -0.168 nan 8.210 nan 0.000 0.468 46 I N 3.827 124.383 120.570 -0.023 0.000 2.372 46 I HA 0.120 4.290 4.170 -0.000 0.000 0.298 46 I C 0.399 176.509 176.117 -0.012 0.000 1.137 46 I CA 0.240 61.526 61.300 -0.023 0.000 1.314 46 I CB -0.242 37.736 38.000 -0.037 0.000 1.444 46 I HN 0.201 nan 8.210 nan 0.000 0.541 47 K N 3.813 124.207 120.400 -0.010 0.000 2.531 47 K HA 0.456 4.776 4.320 -0.000 0.000 0.265 47 K C 1.342 177.939 176.600 -0.005 0.000 1.045 47 K CA -0.360 55.924 56.287 -0.005 0.000 1.040 47 K CB -0.022 32.476 32.500 -0.004 0.000 1.436 47 K HN 0.440 nan 8.250 nan 0.000 0.571 48 G N 0.622 109.420 108.800 -0.003 0.000 2.586 48 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 48 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 48 G C 1.633 176.531 174.900 -0.003 0.000 1.216 48 G CA 1.809 46.908 45.100 -0.002 0.000 0.786 48 G HN 0.500 nan 8.290 nan 0.000 0.583 49 S N -0.008 115.689 115.700 -0.004 0.000 2.383 49 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 49 S C 2.509 177.105 174.600 -0.007 0.000 1.030 49 S CA 1.731 59.928 58.200 -0.005 0.000 1.002 49 S CB -0.208 62.989 63.200 -0.005 0.000 0.829 49 S HN 0.457 nan 8.310 nan 0.000 0.467 50 R N 0.395 120.890 120.500 -0.009 0.000 2.090 50 R HA 0.066 4.406 4.340 -0.000 0.000 0.228 50 R C 2.549 178.842 176.300 -0.012 0.000 1.110 50 R CA 1.325 57.418 56.100 -0.012 0.000 0.973 50 R CB -0.143 30.147 30.300 -0.017 0.000 0.869 50 R HN 0.371 nan 8.270 nan 0.000 0.440 51 K N 0.169 120.563 120.400 -0.009 0.000 2.026 51 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 51 K C 2.176 178.774 176.600 -0.004 0.000 1.048 51 K CA 1.049 57.332 56.287 -0.007 0.000 0.929 51 K CB -0.148 32.350 32.500 -0.003 0.000 0.713 51 K HN 0.059 nan 8.250 nan 0.000 0.439 52 R N 1.191 121.689 120.500 -0.003 0.000 2.112 52 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 52 R C 2.398 178.696 176.300 -0.003 0.000 1.137 52 R CA 1.753 57.852 56.100 -0.002 0.000 0.944 52 R CB -0.204 30.095 30.300 -0.002 0.000 0.857 52 R HN 0.169 nan 8.270 nan 0.000 0.435 53 R N 0.378 120.874 120.500 -0.005 0.000 2.073 53 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 53 R C 2.406 178.702 176.300 -0.006 0.000 1.134 53 R CA 1.649 57.746 56.100 -0.006 0.000 0.952 53 R CB -0.312 29.983 30.300 -0.008 0.000 0.850 53 R HN 0.247 nan 8.270 nan 0.000 0.433 54 I N 0.757 121.322 120.570 -0.008 0.000 2.142 54 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 54 I C 2.662 178.777 176.117 -0.003 0.000 1.078 54 I CA 1.425 62.720 61.300 -0.008 0.000 1.343 54 I CB -0.516 37.477 38.000 -0.012 0.000 1.046 54 I HN 0.295 nan 8.210 nan 0.000 0.405 55 A N 0.826 123.645 122.820 -0.000 0.000 1.873 55 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 55 A C 2.524 180.109 177.584 0.002 0.000 1.193 55 A CA 2.334 54.373 52.037 0.003 0.000 0.629 55 A CB -1.067 17.935 19.000 0.004 0.000 0.826 55 A HN 0.472 nan 8.150 nan 0.000 0.447 56 A N -0.802 122.018 122.820 0.001 0.000 1.933 56 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 56 A C 2.360 179.944 177.584 -0.000 0.000 1.175 56 A CA 1.834 53.871 52.037 0.000 0.000 0.628 56 A CB -1.291 17.709 19.000 -0.000 0.000 0.814 56 A HN 0.830 nan 8.150 nan 0.000 0.444 57 G N -0.472 108.327 108.800 -0.002 0.000 2.471 57 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.219 57 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.219 57 G C 1.277 176.177 174.900 -0.001 0.000 1.125 57 G CA 1.381 46.479 45.100 -0.003 0.000 0.775 57 G HN 0.996 nan 8.290 nan 0.000 0.548 58 S N -0.353 115.348 115.700 0.001 0.000 2.624 58 S HA 0.524 4.994 4.470 -0.000 0.000 0.246 58 S C 1.064 175.666 174.600 0.004 0.000 1.072 58 S CA 0.461 58.662 58.200 0.002 0.000 1.045 58 S CB 0.020 63.223 63.200 0.005 0.000 0.851 58 S HN 1.270 nan 8.310 nan 0.000 0.480 62 V N 1.298 121.217 119.914 0.008 0.000 2.317 62 V HA -0.388 3.732 4.120 -0.000 0.000 0.251 62 V C 2.200 178.301 176.094 0.012 0.000 1.065 62 V CA 2.689 64.995 62.300 0.009 0.000 1.049 62 V CB -0.879 30.948 31.823 0.006 0.000 0.651 62 V HN 0.808 nan 8.190 nan 0.000 0.450 63 Q N -0.184 119.624 119.800 0.013 0.000 2.170 63 Q HA -0.242 4.098 4.340 -0.000 0.000 0.203 63 Q C 1.696 177.708 176.000 0.021 0.000 0.976 63 Q CA 1.984 57.796 55.803 0.015 0.000 0.858 63 Q CB -0.569 28.177 28.738 0.014 0.000 0.907 63 Q HN 0.609 nan 8.270 nan 0.000 0.433 64 D N 1.182 121.595 120.400 0.021 0.000 2.084 64 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 64 D C 2.229 178.549 176.300 0.033 0.000 0.990 64 D CA 1.531 55.547 54.000 0.028 0.000 0.826 64 D CB -0.057 40.758 40.800 0.025 0.000 0.971 64 D HN 0.148 nan 8.370 nan 0.000 0.453 65 V N 2.361 122.291 119.914 0.026 0.000 2.282 65 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 65 V C 2.192 178.302 176.094 0.027 0.000 1.057 65 V CA 1.545 63.859 62.300 0.025 0.000 1.032 65 V CB -0.584 31.246 31.823 0.012 0.000 0.645 65 V HN 0.186 nan 8.190 nan 0.000 0.447 66 N N 0.291 119.005 118.700 0.023 0.000 2.104 66 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 66 N C 2.138 177.668 175.510 0.033 0.000 1.024 66 N CA 2.250 55.315 53.050 0.024 0.000 0.853 66 N CB -0.321 38.178 38.487 0.019 0.000 1.008 66 N HN 0.628 nan 8.380 nan 0.000 0.424 67 R N 2.263 122.786 120.500 0.038 0.000 2.073 67 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 67 R C 2.243 178.585 176.300 0.069 0.000 1.134 67 R CA 1.246 57.375 56.100 0.048 0.000 0.952 67 R CB -1.580 28.750 30.300 0.049 0.000 0.850 67 R HN 0.230 nan 8.270 nan 0.000 0.433 68 L N 0.604 121.876 121.223 0.082 0.000 2.012 68 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 68 L C 2.389 179.307 176.870 0.080 0.000 1.073 68 L CA 2.148 57.062 54.840 0.123 0.000 0.748 68 L CB -0.891 41.242 42.059 0.123 0.000 0.891 68 L HN 0.486 nan 8.230 nan 0.000 0.431 69 L N 0.174 121.428 121.223 0.052 0.000 2.083 69 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 69 L C 2.660 179.577 176.870 0.078 0.000 1.083 69 L CA 1.415 56.292 54.840 0.060 0.000 0.752 69 L CB -0.532 41.551 42.059 0.041 0.000 0.899 69 L HN 0.283 nan 8.230 nan 0.000 0.433 70 K N 0.325 120.750 120.400 0.042 0.000 2.062 70 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 70 K C 2.048 178.642 176.600 -0.010 0.000 1.051 70 K CA 1.475 57.771 56.287 0.015 0.000 0.941 70 K CB -0.131 32.381 32.500 0.020 0.000 0.719 70 K HN 0.257 nan 8.250 nan 0.000 0.440 71 Q N -0.952 118.862 119.800 0.025 0.000 2.084 71 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 71 Q C 1.929 177.860 176.000 -0.114 0.000 0.978 71 Q CA 1.709 57.544 55.803 0.052 0.000 0.844 71 Q CB -0.309 28.564 28.738 0.224 0.000 0.898 71 Q HN 0.405 nan 8.270 nan 0.000 0.426 72 F N 1.886 121.519 119.950 -0.528 0.000 2.102 72 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 72 F C 1.687 177.317 175.800 -0.284 0.000 1.105 72 F CA 1.958 59.414 58.000 -0.906 0.000 1.239 72 F CB -0.444 37.999 39.000 -0.929 0.000 0.991 72 F HN 0.042 nan 8.300 nan 0.000 0.474 73 D N 0.499 120.568 120.400 -0.552 0.000 2.106 73 D HA -0.190 4.450 4.640 -0.000 0.000 0.191 73 D C 0.803 176.880 176.300 -0.373 0.000 0.997 73 D CA 1.616 55.318 54.000 -0.498 0.000 0.834 73 D CB -0.474 40.229 40.800 -0.161 0.000 0.956 73 D HN 0.316 nan 8.370 nan 0.000 0.448 81 K N 0.000 120.371 120.400 -0.049 0.000 0.000 81 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 81 K CA 0.000 56.263 56.287 -0.040 0.000 0.000 81 K CB 0.000 32.475 32.500 -0.042 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000