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 3i1o_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.221 176.117 0.174 0.000 1.063 3 I CA 0.000 61.384 61.300 0.140 0.000 1.566 3 I CB 0.000 38.112 38.000 0.186 0.000 1.214 4 K N 0.469 120.929 120.400 0.100 0.000 6.310 4 K HA -0.112 4.208 4.320 -0.000 0.000 0.657 4 K C -1.406 175.226 176.600 0.053 0.000 2.391 4 K CA 0.681 57.011 56.287 0.072 0.000 1.744 4 K CB -1.434 31.106 32.500 0.066 0.000 1.874 4 K HN 0.277 nan 8.250 nan 0.000 0.277 5 V N 3.882 123.809 119.914 0.021 0.000 2.711 5 V HA 0.319 4.439 4.120 -0.000 0.000 0.304 5 V C 0.835 176.931 176.094 0.004 0.000 1.097 5 V CA -0.874 61.419 62.300 -0.011 0.000 0.906 5 V CB 1.771 33.581 31.823 -0.021 0.000 1.015 5 V HN 0.867 nan 8.190 nan 0.000 0.427 6 R N 1.253 121.755 120.500 0.003 0.000 2.086 6 R HA 0.361 4.701 4.340 -0.000 0.000 0.194 6 R C -0.449 175.870 176.300 0.030 0.000 1.312 6 R CA -0.129 55.977 56.100 0.011 0.000 1.145 6 R CB 0.210 30.515 30.300 0.007 0.000 1.050 6 R HN 0.793 nan 8.270 nan 0.000 0.479 7 E N 1.932 122.165 120.200 0.056 0.000 3.730 7 E HA -0.236 4.114 4.350 -0.000 0.000 0.210 7 E C -0.763 175.873 176.600 0.060 0.000 2.009 7 E CA 0.112 56.601 56.400 0.149 0.000 0.925 7 E CB -0.633 29.243 29.700 0.293 0.000 0.994 7 E HN 0.279 nan 8.360 nan 0.000 0.339 8 N N 1.981 120.696 118.700 0.026 0.000 2.200 8 N HA 0.009 4.749 4.740 -0.000 0.000 0.260 8 N C -0.013 175.323 175.510 -0.290 0.000 1.279 8 N CA 1.167 54.164 53.050 -0.089 0.000 0.929 8 N CB 0.426 38.894 38.487 -0.031 0.000 1.007 8 N HN 0.506 nan 8.380 nan 0.000 0.439 9 E N -2.098 117.976 120.200 -0.211 0.000 4.619 9 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 9 E C -2.548 173.755 176.600 -0.495 0.000 1.490 9 E CA 1.029 57.273 56.400 -0.260 0.000 2.467 9 E CB -1.485 28.178 29.700 -0.062 0.000 2.095 9 E HN 0.604 nan 8.360 nan 0.000 0.456 10 P HA 0.686 nan 4.420 nan 0.000 0.309 10 P C -1.359 175.714 177.300 -0.379 0.000 1.452 10 P CA -0.554 62.287 63.100 -0.433 0.000 1.053 10 P CB 0.745 32.352 31.700 -0.155 0.000 1.167 11 F N -1.450 118.493 119.950 -0.012 0.000 2.892 11 F HA 0.273 4.800 4.527 -0.000 0.000 0.334 11 F C -1.685 174.107 175.800 -0.014 0.000 1.131 11 F CA -1.223 56.769 58.000 -0.013 0.000 0.896 11 F CB -0.146 38.846 39.000 -0.014 0.000 1.396 11 F HN 0.186 nan 8.300 nan 0.000 0.458 12 D N 1.475 122.056 120.400 0.301 0.000 3.010 12 D HA 0.324 4.964 4.640 -0.000 0.000 0.347 12 D C -1.227 175.164 176.300 0.151 0.000 1.340 12 D CA -0.051 54.066 54.000 0.196 0.000 0.858 12 D CB 0.996 41.850 40.800 0.089 0.000 1.111 12 D HN 0.714 nan 8.370 nan 0.000 0.482 13 V N 1.269 121.287 119.914 0.173 0.000 2.372 13 V HA 0.575 4.695 4.120 -0.000 0.000 0.261 13 V C 1.240 177.348 176.094 0.023 0.000 1.055 13 V CA 0.181 62.491 62.300 0.017 0.000 0.930 13 V CB 0.460 32.197 31.823 -0.145 0.000 1.031 13 V HN 0.364 nan 8.190 nan 0.000 0.479 14 A N 7.173 130.002 122.820 0.016 0.000 1.855 14 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 14 A C 1.184 178.760 177.584 -0.014 0.000 1.191 14 A CA 1.131 53.175 52.037 0.012 0.000 0.613 14 A CB -0.792 18.215 19.000 0.013 0.000 0.829 14 A HN 2.149 nan 8.150 nan 0.000 0.442 15 L N -2.430 118.777 121.223 -0.027 0.000 4.289 15 L HA -0.156 4.184 4.340 -0.000 0.000 0.560 15 L C -0.337 176.513 176.870 -0.033 0.000 1.003 15 L CA 1.094 55.910 54.840 -0.040 0.000 0.793 15 L CB -0.680 41.334 42.059 -0.074 0.000 0.562 15 L HN 0.280 nan 8.230 nan 0.000 1.014 16 R N 2.206 122.703 120.500 -0.005 0.000 2.834 16 R HA 0.379 4.719 4.340 -0.000 0.000 0.362 16 R C 1.106 177.446 176.300 0.067 0.000 1.147 16 R CA -0.341 55.775 56.100 0.027 0.000 1.125 16 R CB 0.038 30.361 30.300 0.038 0.000 1.361 16 R HN 0.774 nan 8.270 nan 0.000 0.598 17 R N -0.561 119.976 120.500 0.061 0.000 2.127 17 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 17 R C 1.146 177.586 176.300 0.234 0.000 1.134 17 R CA 1.559 57.727 56.100 0.112 0.000 0.975 17 R CB -0.455 29.903 30.300 0.095 0.000 0.865 17 R HN 0.378 nan 8.270 nan 0.000 0.447 18 F N 0.577 120.524 119.950 -0.004 0.000 2.250 18 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 18 F C 1.874 177.672 175.800 -0.004 0.000 1.077 18 F CA 0.474 58.472 58.000 -0.003 0.000 1.348 18 F CB 0.114 39.114 39.000 -0.001 0.000 1.040 18 F HN -0.040 nan 8.300 nan 0.000 0.509 19 K N 0.411 120.908 120.400 0.162 0.000 2.001 19 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 19 K C 1.573 178.198 176.600 0.041 0.000 1.048 19 K CA 1.044 57.373 56.287 0.070 0.000 0.932 19 K CB -0.628 31.906 32.500 0.057 0.000 0.715 19 K HN 0.125 nan 8.250 nan 0.000 0.437 20 R N 0.565 121.099 120.500 0.056 0.000 2.343 20 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 20 R C 1.398 177.715 176.300 0.029 0.000 1.023 20 R CA 0.297 56.419 56.100 0.036 0.000 1.084 20 R CB -0.633 29.691 30.300 0.040 0.000 0.956 20 R HN 0.074 nan 8.270 nan 0.000 0.478 21 S N -1.678 114.034 115.700 0.019 0.000 2.687 21 S HA 0.226 4.696 4.470 -0.000 0.000 0.247 21 S C 0.434 174.968 174.600 -0.111 0.000 1.050 21 S CA -0.357 57.824 58.200 -0.030 0.000 1.063 21 S CB 0.295 63.495 63.200 0.000 0.000 1.039 21 S HN 0.376 nan 8.310 nan 0.000 0.580 22 C N -0.170 119.073 119.300 -0.095 0.000 4.229 22 C HA 0.404 4.864 4.460 -0.000 0.000 0.237 22 C C 1.442 176.393 174.990 -0.064 0.000 4.704 22 C CA -0.580 58.372 59.018 -0.111 0.000 1.588 22 C CB -0.353 27.278 27.740 -0.183 0.000 5.145 22 C HN 0.490 nan 8.230 nan 0.000 0.470 23 E N 1.264 121.428 120.200 -0.060 0.000 2.076 23 E HA -0.073 4.277 4.350 -0.000 0.000 0.252 23 E C 0.537 177.123 176.600 -0.024 0.000 0.882 23 E CA 1.828 58.205 56.400 -0.039 0.000 1.278 23 E CB -0.228 29.453 29.700 -0.032 0.000 0.848 23 E HN 0.475 nan 8.360 nan 0.000 0.603 24 K N -1.042 119.351 120.400 -0.012 0.000 2.004 24 K HA -0.344 3.976 4.320 -0.000 0.000 0.330 24 K C 0.726 177.319 176.600 -0.012 0.000 1.691 24 K CA 1.596 57.881 56.287 -0.004 0.000 0.727 24 K CB -1.426 31.077 32.500 0.004 0.000 0.956 24 K HN 0.348 nan 8.250 nan 0.000 0.826 25 A N 0.122 122.937 122.820 -0.009 0.000 1.940 25 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 25 A C 2.347 179.918 177.584 -0.022 0.000 1.176 25 A CA 3.024 55.052 52.037 -0.014 0.000 0.631 25 A CB -1.528 17.466 19.000 -0.009 0.000 0.814 25 A HN 1.158 nan 8.150 nan 0.000 0.446 26 G N -0.188 108.601 108.800 -0.019 0.000 2.855 26 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.227 26 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.227 26 G C 1.283 176.162 174.900 -0.035 0.000 1.245 26 G CA 2.199 47.284 45.100 -0.024 0.000 0.781 26 G HN 0.788 nan 8.290 nan 0.000 0.666 27 V N 0.817 120.708 119.914 -0.038 0.000 3.630 27 V HA 0.298 4.418 4.120 -0.000 0.000 0.273 27 V C 1.999 178.062 176.094 -0.051 0.000 1.248 27 V CA 0.741 63.013 62.300 -0.047 0.000 1.170 27 V CB -0.032 31.764 31.823 -0.045 0.000 0.899 27 V HN 0.385 nan 8.190 nan 0.000 0.457 28 L N 0.105 121.301 121.223 -0.045 0.000 2.453 28 L HA 0.314 4.654 4.340 -0.000 0.000 0.190 28 L C 2.584 179.422 176.870 -0.053 0.000 1.093 28 L CA 1.172 55.985 54.840 -0.045 0.000 0.834 28 L CB -0.332 41.708 42.059 -0.031 0.000 1.090 28 L HN 0.222 nan 8.230 nan 0.000 0.489 29 A N 0.176 122.970 122.820 -0.044 0.000 1.940 29 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 29 A C 1.922 179.458 177.584 -0.079 0.000 1.190 29 A CA 2.251 54.260 52.037 -0.047 0.000 0.647 29 A CB -0.770 18.212 19.000 -0.030 0.000 0.821 29 A HN 0.603 nan 8.150 nan 0.000 0.457 30 E N -0.581 119.564 120.200 -0.091 0.000 2.026 30 E HA -0.213 4.137 4.350 -0.000 0.000 0.206 30 E C 2.031 178.512 176.600 -0.198 0.000 1.028 30 E CA 2.021 58.333 56.400 -0.147 0.000 0.845 30 E CB -0.435 29.194 29.700 -0.118 0.000 0.772 30 E HN 0.457 nan 8.360 nan 0.000 0.462 31 V N 0.238 120.065 119.914 -0.145 0.000 2.245 31 V HA -0.280 3.840 4.120 -0.000 0.000 0.233 31 V C 2.076 178.093 176.094 -0.127 0.000 1.028 31 V CA 1.564 63.780 62.300 -0.141 0.000 0.991 31 V CB -0.772 30.994 31.823 -0.095 0.000 0.640 31 V HN 0.443 nan 8.190 nan 0.000 0.461 32 R N 0.296 120.745 120.500 -0.084 0.000 3.110 32 R HA -0.298 4.042 4.340 -0.000 0.000 0.325 32 R C 1.138 177.403 176.300 -0.058 0.000 0.816 32 R CA 2.640 58.703 56.100 -0.062 0.000 0.429 32 R CB -0.972 29.295 30.300 -0.055 0.000 0.588 32 R HN 0.577 nan 8.270 nan 0.000 0.271 33 R N 1.155 121.614 120.500 -0.068 0.000 2.589 33 R HA 0.331 4.671 4.340 -0.000 0.000 0.293 33 R C -0.616 175.651 176.300 -0.054 0.000 0.963 33 R CA -0.002 56.073 56.100 -0.041 0.000 0.905 33 R CB 1.101 31.395 30.300 -0.010 0.000 1.144 33 R HN 0.478 nan 8.270 nan 0.000 0.459 34 R N 2.263 122.758 120.500 -0.010 0.000 1.138 34 R HA -0.258 4.082 4.340 -0.000 0.000 0.413 34 R C -0.112 176.203 176.300 0.025 0.000 1.362 34 R CA 1.055 57.178 56.100 0.038 0.000 1.394 34 R CB -0.021 30.347 30.300 0.114 0.000 3.813 34 R HN 0.933 nan 8.270 nan 0.000 0.482 35 E N 2.018 122.262 120.200 0.074 0.000 4.091 35 E HA -0.093 4.257 4.350 -0.000 0.000 0.542 35 E C 0.382 177.200 176.600 0.363 0.000 1.513 35 E CA 2.304 58.780 56.400 0.127 0.000 3.393 35 E CB -0.021 29.766 29.700 0.145 0.000 0.814 35 E HN 0.431 nan 8.360 nan 0.000 0.386 36 F N -4.404 115.580 119.950 0.057 0.000 1.850 36 F HA -0.037 4.490 4.527 -0.000 0.000 0.242 36 F C 0.445 176.347 175.800 0.171 0.000 1.282 36 F CA 0.076 58.121 58.000 0.075 0.000 1.185 36 F CB -0.134 38.888 39.000 0.035 0.000 2.115 36 F HN 0.536 nan 8.300 nan 0.000 0.102 37 Y N 0.442 120.866 120.300 0.207 0.000 3.717 37 Y HA -0.358 4.191 4.550 -0.000 0.000 0.389 37 Y C 0.616 176.542 175.900 0.044 0.000 1.263 37 Y CA 1.443 59.599 58.100 0.094 0.000 2.057 37 Y CB -0.379 38.120 38.460 0.064 0.000 0.874 37 Y HN 0.397 nan 8.280 nan 0.000 0.450 38 E N -0.767 119.544 120.200 0.186 0.000 2.621 38 E HA 0.045 4.395 4.350 -0.000 0.000 0.091 38 E C 0.415 176.995 176.600 -0.033 0.000 0.774 38 E CA 0.622 57.057 56.400 0.059 0.000 1.489 38 E CB -0.024 29.677 29.700 0.001 0.000 0.930 38 E HN 0.567 nan 8.360 nan 0.000 0.393 39 K N 1.363 121.699 120.400 -0.107 0.000 2.348 39 K HA 0.159 4.479 4.320 -0.000 0.000 0.194 39 K C -1.154 175.241 176.600 -0.340 0.000 1.052 39 K CA 0.294 56.411 56.287 -0.283 0.000 1.004 39 K CB 0.281 32.500 32.500 -0.468 0.000 0.873 39 K HN -0.045 nan 8.250 nan 0.000 0.523 40 P HA 0.064 nan 4.420 nan 0.000 0.251 40 P C 0.499 177.829 177.300 0.050 0.000 1.223 40 P CA 0.736 63.871 63.100 0.058 0.000 0.796 40 P CB 0.589 32.514 31.700 0.374 0.000 1.068 41 T N 0.426 114.994 114.554 0.023 0.000 2.698 41 T HA -0.108 4.242 4.350 -0.000 0.000 0.260 41 T C 2.036 176.736 174.700 0.001 0.000 1.044 41 T CA 2.604 64.718 62.100 0.024 0.000 1.149 41 T CB -1.263 67.618 68.868 0.022 0.000 0.864 41 T HN 0.303 nan 8.240 nan 0.000 0.419 42 T N 0.763 115.303 114.554 -0.024 0.000 2.708 42 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 42 T C 1.784 176.469 174.700 -0.024 0.000 1.037 42 T CA 1.512 63.595 62.100 -0.029 0.000 1.146 42 T CB -0.413 68.427 68.868 -0.047 0.000 0.865 42 T HN 0.308 nan 8.240 nan 0.000 0.435 43 E N 1.392 121.569 120.200 -0.038 0.000 2.002 43 E HA -0.157 4.193 4.350 -0.000 0.000 0.205 43 E C 2.404 179.012 176.600 0.014 0.000 1.020 43 E CA 1.492 57.882 56.400 -0.017 0.000 0.856 43 E CB -0.287 29.402 29.700 -0.018 0.000 0.788 43 E HN 0.385 nan 8.360 nan 0.000 0.477 44 R N 0.640 121.161 120.500 0.036 0.000 2.200 44 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 44 R C 1.810 178.124 176.300 0.024 0.000 1.127 44 R CA 1.517 57.640 56.100 0.039 0.000 0.989 44 R CB -0.114 30.217 30.300 0.053 0.000 0.869 44 R HN 0.055 nan 8.270 nan 0.000 0.459 45 K N -0.645 119.765 120.400 0.016 0.000 2.400 45 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 45 K C 1.118 177.721 176.600 0.005 0.000 1.033 45 K CA 0.244 56.537 56.287 0.010 0.000 1.021 45 K CB 0.296 32.801 32.500 0.008 0.000 0.808 45 K HN 0.025 nan 8.250 nan 0.000 0.505 46 R N -0.710 119.792 120.500 0.004 0.000 2.280 46 R HA 0.133 4.473 4.340 -0.000 0.000 0.195 46 R C 1.527 177.831 176.300 0.006 0.000 0.935 46 R CA 0.477 56.578 56.100 0.002 0.000 1.033 46 R CB 0.368 30.666 30.300 -0.004 0.000 0.964 46 R HN 0.078 nan 8.270 nan 0.000 0.489 47 A N 1.311 124.137 122.820 0.011 0.000 2.206 47 A HA -0.074 4.246 4.320 -0.000 0.000 0.211 47 A C 2.081 179.672 177.584 0.011 0.000 1.158 47 A CA 0.661 52.706 52.037 0.014 0.000 0.761 47 A CB -0.167 18.845 19.000 0.020 0.000 0.801 47 A HN 0.174 nan 8.150 nan 0.000 0.473 48 K N 0.401 120.806 120.400 0.009 0.000 1.980 48 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 48 K C 1.978 178.581 176.600 0.006 0.000 1.043 48 K CA 1.229 57.520 56.287 0.007 0.000 0.938 48 K CB -0.443 32.061 32.500 0.006 0.000 0.724 48 K HN 0.249 nan 8.250 nan 0.000 0.438 49 A N 0.820 123.642 122.820 0.004 0.000 2.186 49 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 49 A C 2.014 179.600 177.584 0.003 0.000 1.159 49 A CA 1.799 53.838 52.037 0.003 0.000 0.680 49 A CB -0.443 18.558 19.000 0.001 0.000 0.787 49 A HN 0.430 nan 8.150 nan 0.000 0.467 50 S N -0.344 115.359 115.700 0.005 0.000 2.317 50 S HA 0.155 4.625 4.470 -0.000 0.000 0.212 50 S C 1.859 176.462 174.600 0.005 0.000 1.030 50 S CA 0.685 58.889 58.200 0.005 0.000 0.970 50 S CB -0.361 62.844 63.200 0.007 0.000 0.928 50 S HN 0.771 nan 8.310 nan 0.000 0.451 51 A N 1.074 123.897 122.820 0.006 0.000 2.233 51 A HA 0.229 4.549 4.320 -0.000 0.000 0.230 51 A C 1.320 178.907 177.584 0.004 0.000 1.347 51 A CA 0.101 52.141 52.037 0.005 0.000 1.087 51 A CB -0.585 18.419 19.000 0.006 0.000 0.871 51 A HN 0.320 nan 8.150 nan 0.000 0.519 52 V N -1.382 118.534 119.914 0.004 0.000 3.650 52 V HA 0.111 4.231 4.120 -0.000 0.000 0.271 52 V C 1.084 177.180 176.094 0.003 0.000 1.281 52 V CA 0.714 63.016 62.300 0.003 0.000 1.120 52 V CB -0.465 31.360 31.823 0.003 0.000 0.856 52 V HN 0.542 nan 8.190 nan 0.000 0.443 53 K N 0.000 120.402 120.400 0.003 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.288 56.287 0.003 0.000 0.838 53 K CB 0.000 32.502 32.500 0.003 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543