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 1oeb_1_B DATA FIRST_RESID 3 DATA SEQUENCE WARALYDFEA LEEDELGFRS GEVVEVLDSS NPSWWTGRLH NKLGLFPANY DATA SEQUENCE VAPMM 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 3 W HA 0.000 nan 4.660 nan 0.000 0.303 3 W C 0.000 176.531 176.519 0.020 0.000 1.175 3 W CA 0.000 57.347 57.345 0.004 0.000 1.226 3 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 4 A N 2.643 125.603 122.820 0.232 0.000 2.549 4 A HA 0.915 5.234 4.320 -0.001 0.000 0.297 4 A C -1.561 176.024 177.584 0.002 0.000 1.061 4 A CA -1.125 50.989 52.037 0.128 0.000 0.690 4 A CB 2.010 21.117 19.000 0.177 0.000 1.287 4 A HN 0.621 nan 8.150 nan 0.000 0.402 5 R N 1.359 121.839 120.500 -0.034 0.000 2.312 5 R HA 0.623 4.962 4.340 -0.001 0.000 0.311 5 R C 0.155 176.334 176.300 -0.202 0.000 1.004 5 R CA -0.118 55.914 56.100 -0.113 0.000 0.902 5 R CB 1.237 31.492 30.300 -0.074 0.000 1.073 5 R HN 1.049 nan 8.270 nan 0.000 0.457 6 A N 4.899 127.520 122.820 -0.332 0.000 2.488 6 A HA 0.133 4.453 4.320 -0.001 0.000 0.249 6 A C 0.777 178.255 177.584 -0.176 0.000 1.083 6 A CA -0.135 51.680 52.037 -0.369 0.000 0.768 6 A CB 0.204 18.893 19.000 -0.520 0.000 1.017 6 A HN 0.931 nan 8.150 nan 0.000 0.496 7 L N 1.241 122.365 121.223 -0.165 0.000 2.354 7 L HA 0.170 4.510 4.340 -0.001 0.000 0.212 7 L C -0.326 176.117 176.870 -0.712 0.000 1.091 7 L CA 0.635 55.192 54.840 -0.472 0.000 0.828 7 L CB -0.181 41.525 42.059 -0.588 0.000 0.973 7 L HN 0.758 nan 8.230 nan 0.000 0.461 8 Y N -1.708 118.662 120.300 0.116 0.000 2.588 8 Y HA 0.316 4.865 4.550 -0.002 0.000 0.343 8 Y C -0.540 175.609 175.900 0.415 0.000 1.065 8 Y CA -1.893 56.305 58.100 0.163 0.000 1.038 8 Y CB 0.741 39.175 38.460 -0.044 0.000 1.297 8 Y HN -0.200 nan 8.280 nan 0.000 0.467 9 D N 1.509 122.200 120.400 0.485 0.000 2.424 9 D HA 0.120 4.759 4.640 -0.001 0.000 0.244 9 D C -1.092 175.464 176.300 0.427 0.000 1.134 9 D CA 0.562 54.798 54.000 0.394 0.000 0.881 9 D CB 0.469 41.401 40.800 0.220 0.000 1.191 9 D HN 0.328 nan 8.370 nan 0.000 0.445 10 F N 1.744 121.649 119.950 -0.074 0.000 2.460 10 F HA 0.223 4.752 4.527 0.002 0.000 0.341 10 F C -0.238 175.336 175.800 -0.376 0.000 1.130 10 F CA -1.096 56.633 58.000 -0.451 0.000 0.962 10 F CB 1.211 39.579 39.000 -1.054 0.000 1.171 10 F HN 0.175 nan 8.300 nan 0.000 0.436 11 E N 5.100 124.773 120.200 -0.878 0.000 2.130 11 E HA 0.578 4.927 4.350 -0.001 0.000 0.284 11 E C -0.687 175.308 176.600 -1.008 0.000 1.018 11 E CA -0.697 55.278 56.400 -0.708 0.000 0.817 11 E CB 1.020 30.523 29.700 -0.329 0.000 1.078 11 E HN 0.817 nan 8.360 nan 0.000 0.396 12 A N 5.177 127.526 122.820 -0.785 0.000 2.488 12 A HA 0.176 4.496 4.320 -0.001 0.000 0.249 12 A C 0.423 177.848 177.584 -0.265 0.000 1.083 12 A CA -0.022 51.707 52.037 -0.513 0.000 0.768 12 A CB 0.198 19.061 19.000 -0.228 0.000 1.017 12 A HN 0.883 nan 8.150 nan 0.000 0.496 13 L N 1.095 122.224 121.223 -0.157 0.000 2.966 13 L HA 0.258 4.598 4.340 -0.001 0.000 0.262 13 L C 0.069 176.913 176.870 -0.044 0.000 1.165 13 L CA 0.171 54.960 54.840 -0.086 0.000 0.978 13 L CB 0.109 42.132 42.059 -0.061 0.000 1.337 13 L HN 0.601 nan 8.230 nan 0.000 0.563 14 E N -0.040 120.143 120.200 -0.028 0.000 2.369 14 E HA 0.218 4.567 4.350 -0.001 0.000 0.270 14 E C 0.063 176.658 176.600 -0.008 0.000 0.909 14 E CA -0.447 55.939 56.400 -0.022 0.000 0.775 14 E CB 1.702 31.381 29.700 -0.035 0.000 1.270 14 E HN -0.090 nan 8.360 nan 0.000 0.445 15 E N 0.896 121.090 120.200 -0.009 0.000 2.153 15 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 15 E C 0.835 177.447 176.600 0.020 0.000 0.988 15 E CA 1.184 57.586 56.400 0.004 0.000 0.811 15 E CB 0.083 29.782 29.700 -0.001 0.000 0.746 15 E HN 0.470 nan 8.360 nan 0.000 0.466 16 D N 0.589 120.996 120.400 0.012 0.000 2.340 16 D HA -0.030 4.610 4.640 -0.001 0.000 0.220 16 D C 0.128 176.476 176.300 0.079 0.000 1.039 16 D CA 0.086 54.102 54.000 0.027 0.000 0.866 16 D CB -0.214 40.577 40.800 -0.014 0.000 0.913 16 D HN 0.087 nan 8.370 nan 0.000 0.523 17 E N -0.247 120.021 120.200 0.114 0.000 2.248 17 E HA 0.429 4.779 4.350 -0.001 0.000 0.272 17 E C -0.916 175.839 176.600 0.258 0.000 1.008 17 E CA -1.110 55.443 56.400 0.255 0.000 0.856 17 E CB 2.045 31.934 29.700 0.314 0.000 1.120 17 E HN 0.026 nan 8.360 nan 0.000 0.397 18 L N 2.032 123.503 121.223 0.414 0.000 2.301 18 L HA 0.427 4.767 4.340 -0.001 0.000 0.278 18 L C -0.110 176.936 176.870 0.293 0.000 1.022 18 L CA -0.067 54.982 54.840 0.348 0.000 0.854 18 L CB 0.793 43.122 42.059 0.450 0.000 1.226 18 L HN 0.561 nan 8.230 nan 0.000 0.429 19 G N 3.611 112.436 108.800 0.042 0.000 2.507 19 G HA2 0.561 4.520 3.960 -0.001 0.000 0.271 19 G HA3 0.561 4.520 3.960 -0.001 0.000 0.271 19 G C -1.129 173.738 174.900 -0.056 0.000 1.189 19 G CA -0.281 44.670 45.100 -0.248 0.000 0.859 19 G HN 0.618 nan 8.290 nan 0.000 0.542 20 F N -1.476 118.530 119.950 0.095 0.000 2.719 20 F HA 0.656 5.182 4.527 -0.002 0.000 0.309 20 F C -0.569 175.292 175.800 0.102 0.000 1.138 20 F CA -1.838 56.217 58.000 0.091 0.000 0.943 20 F CB 1.009 40.034 39.000 0.042 0.000 1.304 20 F HN 0.303 nan 8.300 nan 0.000 0.445 21 R N 1.170 121.901 120.500 0.386 0.000 2.500 21 R HA 0.481 4.821 4.340 -0.001 0.000 0.277 21 R C -0.168 176.307 176.300 0.292 0.000 1.026 21 R CA -0.302 55.967 56.100 0.283 0.000 1.058 21 R CB 1.762 32.166 30.300 0.173 0.000 1.078 21 R HN 0.990 nan 8.270 nan 0.000 0.509 22 S N -0.259 115.578 115.700 0.228 0.000 2.558 22 S HA 0.207 4.677 4.470 -0.001 0.000 0.291 22 S C 1.171 175.793 174.600 0.036 0.000 1.306 22 S CA 0.440 58.709 58.200 0.114 0.000 1.056 22 S CB 0.773 63.999 63.200 0.043 0.000 0.836 22 S HN 0.890 nan 8.310 nan 0.000 0.504 23 G N 1.054 109.834 108.800 -0.034 0.000 2.232 23 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.226 23 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.226 23 G C -0.090 174.783 174.900 -0.046 0.000 0.996 23 G CA -0.001 45.075 45.100 -0.040 0.000 0.626 23 G HN 0.771 nan 8.290 nan 0.000 0.509 24 E N 0.421 120.585 120.200 -0.060 0.000 2.398 24 E HA 0.387 4.736 4.350 -0.001 0.000 0.263 24 E C 0.244 176.755 176.600 -0.148 0.000 1.046 24 E CA -0.044 56.307 56.400 -0.081 0.000 0.908 24 E CB 1.800 31.442 29.700 -0.096 0.000 0.963 24 E HN 0.206 nan 8.360 nan 0.000 0.431 25 V N 3.604 123.471 119.914 -0.079 0.000 2.370 25 V HA 0.176 4.296 4.120 -0.001 0.000 0.279 25 V C 0.177 176.258 176.094 -0.022 0.000 1.029 25 V CA -0.576 61.705 62.300 -0.032 0.000 0.870 25 V CB 1.574 33.420 31.823 0.038 0.000 0.984 25 V HN 0.323 nan 8.190 nan 0.000 0.451 26 V N 4.442 124.313 119.914 -0.071 0.000 2.513 26 V HA 0.379 4.499 4.120 -0.001 0.000 0.299 26 V C 0.132 176.181 176.094 -0.075 0.000 1.035 26 V CA -0.708 61.501 62.300 -0.151 0.000 0.889 26 V CB 1.892 33.457 31.823 -0.430 0.000 0.988 26 V HN 0.937 nan 8.190 nan 0.000 0.440 27 E N 3.381 123.456 120.200 -0.209 0.000 2.194 27 E HA 0.387 4.736 4.350 -0.001 0.000 0.284 27 E C -1.222 175.164 176.600 -0.357 0.000 1.035 27 E CA -0.424 55.574 56.400 -0.671 0.000 0.836 27 E CB 1.438 30.692 29.700 -0.743 0.000 1.070 27 E HN 0.502 nan 8.360 nan 0.000 0.401 28 V N 7.398 127.085 119.914 -0.378 0.000 2.348 28 V HA 0.085 4.205 4.120 -0.001 0.000 0.270 28 V C 1.110 177.068 176.094 -0.227 0.000 1.037 28 V CA -0.178 62.049 62.300 -0.122 0.000 0.872 28 V CB 1.015 32.786 31.823 -0.086 0.000 1.002 28 V HN 0.821 nan 8.190 nan 0.000 0.464 29 L N 2.054 123.201 121.223 -0.128 0.000 2.307 29 L HA 0.331 4.671 4.340 -0.001 0.000 0.211 29 L C 0.467 177.248 176.870 -0.149 0.000 1.099 29 L CA 0.787 55.546 54.840 -0.135 0.000 0.816 29 L CB 0.266 42.283 42.059 -0.070 0.000 0.952 29 L HN 0.605 nan 8.230 nan 0.000 0.455 30 D N -0.739 119.558 120.400 -0.172 0.000 2.763 30 D HA 0.139 4.778 4.640 -0.001 0.000 0.235 30 D C -0.125 175.925 176.300 -0.417 0.000 1.334 30 D CA -0.040 53.829 54.000 -0.219 0.000 0.950 30 D CB 1.711 42.443 40.800 -0.114 0.000 1.433 30 D HN -0.060 nan 8.370 nan 0.000 0.580 31 S N 0.874 116.200 115.700 -0.623 0.000 2.664 31 S HA 0.078 4.548 4.470 -0.001 0.000 0.245 31 S C 1.287 175.566 174.600 -0.536 0.000 1.019 31 S CA 0.079 57.529 58.200 -1.250 0.000 0.996 31 S CB -0.028 62.255 63.200 -1.529 0.000 0.878 31 S HN 0.270 nan 8.310 nan 0.000 0.493 32 S N 1.195 116.756 115.700 -0.232 0.000 2.446 32 S HA 0.068 4.537 4.470 -0.001 0.000 0.225 32 S C 0.791 175.424 174.600 0.055 0.000 1.016 32 S CA -0.163 57.998 58.200 -0.065 0.000 0.943 32 S CB -0.599 62.567 63.200 -0.057 0.000 0.786 32 S HN 0.568 nan 8.310 nan 0.000 0.508 33 N N 3.188 121.959 118.700 0.117 0.000 2.497 33 N HA 0.161 4.900 4.740 -0.001 0.000 0.271 33 N C -1.854 173.839 175.510 0.305 0.000 1.142 33 N CA -1.357 51.806 53.050 0.187 0.000 0.965 33 N CB 1.532 40.130 38.487 0.185 0.000 1.077 33 N HN 0.096 nan 8.380 nan 0.000 0.462 34 P HA 0.056 nan 4.420 nan 0.000 0.231 34 P C 0.546 177.853 177.300 0.012 0.000 1.168 34 P CA 0.631 63.825 63.100 0.156 0.000 0.779 34 P CB 0.640 32.394 31.700 0.091 0.000 0.844 35 S N -1.965 113.747 115.700 0.020 0.000 2.591 35 S HA 0.118 4.588 4.470 -0.001 0.000 0.235 35 S C -0.073 174.338 174.600 -0.314 0.000 1.074 35 S CA 0.210 58.354 58.200 -0.093 0.000 0.925 35 S CB -0.090 63.193 63.200 0.137 0.000 0.818 35 S HN 0.132 nan 8.310 nan 0.000 0.535 36 W N 0.895 122.098 121.300 -0.163 0.000 2.619 36 W HA 0.525 5.184 4.660 -0.002 0.000 0.327 36 W C -1.271 175.180 176.519 -0.113 0.000 1.027 36 W CA -0.906 56.297 57.345 -0.236 0.000 1.233 36 W CB 0.669 30.031 29.460 -0.164 0.000 1.370 36 W HN 0.127 nan 8.180 nan 0.000 0.453 37 W N 1.481 122.495 121.300 -0.477 0.000 2.415 37 W HA 0.563 5.222 4.660 -0.001 0.000 0.355 37 W C 0.085 176.266 176.519 -0.563 0.000 1.161 37 W CA -1.374 55.627 57.345 -0.573 0.000 1.315 37 W CB 0.781 29.784 29.460 -0.763 0.000 1.261 37 W HN -0.073 nan 8.180 nan 0.000 0.636 38 T N 1.503 116.033 114.554 -0.039 0.000 2.767 38 T HA 0.667 5.017 4.350 -0.001 0.000 0.284 38 T C 0.144 174.969 174.700 0.208 0.000 0.973 38 T CA -0.295 61.843 62.100 0.064 0.000 0.996 38 T CB 1.214 70.104 68.868 0.037 0.000 0.927 38 T HN 0.531 nan 8.240 nan 0.000 0.456 39 G N 1.710 110.750 108.800 0.400 0.000 2.680 39 G HA2 0.726 4.685 3.960 -0.001 0.000 0.290 39 G HA3 0.726 4.685 3.960 -0.001 0.000 0.290 39 G C -1.501 173.527 174.900 0.213 0.000 1.355 39 G CA -0.909 44.454 45.100 0.439 0.000 0.903 39 G HN 0.674 nan 8.290 nan 0.000 0.474 40 R N -0.242 120.308 120.500 0.083 0.000 2.575 40 R HA 0.704 5.043 4.340 -0.001 0.000 0.293 40 R C -2.128 174.168 176.300 -0.006 0.000 0.983 40 R CA -0.699 55.424 56.100 0.038 0.000 0.887 40 R CB 1.738 32.032 30.300 -0.010 0.000 1.184 40 R HN 0.480 nan 8.270 nan 0.000 0.445 41 L N 3.844 125.065 121.223 -0.003 0.000 2.543 41 L HA 0.339 4.678 4.340 -0.001 0.000 0.265 41 L C -0.952 175.869 176.870 -0.083 0.000 0.945 41 L CA 0.128 54.883 54.840 -0.143 0.000 0.869 41 L CB 1.295 43.232 42.059 -0.203 0.000 1.294 41 L HN 0.968 nan 8.230 nan 0.000 0.405 42 H N 4.061 123.182 119.070 0.085 0.000 2.741 42 H HA -0.167 4.391 4.556 0.002 0.000 0.305 42 H C 0.389 175.757 175.328 0.065 0.000 1.169 42 H CA 0.558 56.649 56.048 0.072 0.000 1.144 42 H CB -1.185 28.618 29.762 0.068 0.000 1.397 42 H HN 0.773 nan 8.280 nan 0.000 0.409 43 N N -1.060 117.726 118.700 0.144 0.000 2.741 43 N HA -0.167 4.572 4.740 -0.001 0.000 0.251 43 N C -0.534 175.034 175.510 0.098 0.000 1.112 43 N CA 1.483 54.595 53.050 0.104 0.000 0.750 43 N CB -0.263 38.281 38.487 0.094 0.000 1.119 43 N HN 0.504 nan 8.380 nan 0.000 0.561 44 K N 0.496 120.961 120.400 0.109 0.000 2.267 44 K HA 0.595 4.914 4.320 -0.001 0.000 0.246 44 K C 0.477 177.137 176.600 0.100 0.000 0.954 44 K CA -0.557 55.792 56.287 0.104 0.000 0.824 44 K CB 1.923 34.500 32.500 0.127 0.000 1.167 44 K HN 0.022 nan 8.250 nan 0.000 0.431 45 L N 0.382 121.664 121.223 0.098 0.000 2.334 45 L HA 0.774 5.114 4.340 -0.001 0.000 0.273 45 L C 0.421 177.376 176.870 0.141 0.000 1.013 45 L CA -0.561 54.345 54.840 0.110 0.000 0.816 45 L CB 2.156 44.262 42.059 0.078 0.000 1.278 45 L HN 0.845 nan 8.230 nan 0.000 0.431 46 G N 1.642 110.559 108.800 0.196 0.000 2.441 46 G HA2 0.419 4.378 3.960 -0.001 0.000 0.294 46 G HA3 0.419 4.378 3.960 -0.001 0.000 0.294 46 G C -1.851 173.233 174.900 0.306 0.000 1.393 46 G CA -0.874 44.359 45.100 0.222 0.000 0.796 46 G HN 0.345 nan 8.290 nan 0.000 0.494 47 L N 0.335 121.729 121.223 0.286 0.000 2.375 47 L HA 0.791 5.131 4.340 -0.001 0.000 0.271 47 L C -0.141 177.052 176.870 0.539 0.000 1.107 47 L CA -0.635 54.391 54.840 0.309 0.000 0.806 47 L CB 1.031 43.195 42.059 0.175 0.000 1.146 47 L HN 0.652 nan 8.230 nan 0.000 0.447 48 F N 1.093 121.258 119.950 0.357 0.000 2.662 48 F HA 0.702 5.229 4.527 -0.000 0.000 0.312 48 F C -2.974 172.481 175.800 -0.576 0.000 1.113 48 F CA -3.164 54.746 58.000 -0.150 0.000 0.951 48 F CB 0.680 39.694 39.000 0.024 0.000 1.344 48 F HN 0.113 nan 8.300 nan 0.000 0.462 49 P HA 0.254 nan 4.420 nan 0.000 0.276 49 P C 0.229 177.177 177.300 -0.587 0.000 1.235 49 P CA 0.135 62.485 63.100 -1.250 0.000 0.772 49 P CB 1.355 32.291 31.700 -1.274 0.000 0.871 50 A N 4.486 126.765 122.820 -0.902 0.000 1.940 50 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 50 A C 1.583 178.738 177.584 -0.715 0.000 1.176 50 A CA 2.090 53.328 52.037 -1.330 0.000 0.631 50 A CB -1.313 16.567 19.000 -1.867 0.000 0.814 50 A HN 0.674 nan 8.150 nan 0.000 0.446 51 N N -1.978 116.483 118.700 -0.399 0.000 2.521 51 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 51 N C 0.670 176.166 175.510 -0.025 0.000 1.146 51 N CA 0.600 53.535 53.050 -0.191 0.000 0.893 51 N CB -0.688 37.697 38.487 -0.171 0.000 0.975 51 N HN 0.493 nan 8.380 nan 0.000 0.451 52 Y N 0.376 120.639 120.300 -0.062 0.000 2.511 52 Y HA 0.186 4.735 4.550 -0.001 0.000 0.279 52 Y C 0.940 176.915 175.900 0.124 0.000 1.157 52 Y CA -0.297 57.904 58.100 0.169 0.000 1.300 52 Y CB 0.292 38.910 38.460 0.263 0.000 1.052 52 Y HN 0.090 nan 8.280 nan 0.000 0.529 53 V N -2.741 117.244 119.914 0.118 0.000 3.001 53 V HA 0.946 5.066 4.120 -0.001 0.000 0.314 53 V C -0.623 175.489 176.094 0.029 0.000 1.099 53 V CA -1.507 60.802 62.300 0.016 0.000 0.989 53 V CB 1.577 33.405 31.823 0.008 0.000 1.040 53 V HN -0.097 nan 8.190 nan 0.000 0.434 54 A N 3.563 126.393 122.820 0.017 0.000 2.267 54 A HA 0.897 5.216 4.320 -0.001 0.000 0.315 54 A C -2.697 174.947 177.584 0.100 0.000 1.297 54 A CA -1.863 50.200 52.037 0.044 0.000 0.865 54 A CB 0.571 19.567 19.000 -0.007 0.000 1.165 54 A HN 0.782 nan 8.150 nan 0.000 0.513 55 P HA 0.158 nan 4.420 nan 0.000 0.268 55 P C 0.065 177.436 177.300 0.119 0.000 1.205 55 P CA 0.195 63.404 63.100 0.182 0.000 0.771 55 P CB 0.533 32.360 31.700 0.212 0.000 0.858 56 M N 2.516 122.190 119.600 0.123 0.000 2.368 56 M HA 0.657 5.136 4.480 -0.001 0.000 0.311 56 M C -0.021 176.322 176.300 0.072 0.000 1.168 56 M CA -0.205 55.144 55.300 0.082 0.000 1.044 56 M CB 1.020 33.658 32.600 0.064 0.000 1.506 56 M HN 0.371 nan 8.290 nan 0.000 0.475 57 M N 0.000 119.624 119.600 0.041 0.000 2.572 57 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 57 M CA 0.000 55.317 55.300 0.028 0.000 0.988 57 M CB 0.000 32.624 32.600 0.040 0.000 1.302 57 M HN 0.000 nan 8.290 nan 0.000 0.411