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 1fmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE QNEGHECQCQ CGSCKNNEQC QKSCSCPTGC NSDDKCPCGN 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 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 1 Q C 0.000 176.009 176.000 0.015 0.000 1.003 1 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 N N 2.385 121.098 118.700 0.021 0.000 3.322 2 N HA 0.066 4.824 4.740 0.029 0.000 0.290 2 N C -0.712 174.821 175.510 0.039 0.000 1.297 2 N CA -0.303 52.766 53.050 0.031 0.000 1.167 2 N CB -0.389 38.118 38.487 0.034 0.000 1.434 2 N HN 0.329 8.722 8.380 0.021 0.000 0.526 3 E N 0.969 121.184 120.200 0.026 0.000 2.333 3 E HA -0.373 3.985 4.350 0.013 0.000 0.200 3 E C 0.317 176.924 176.600 0.011 0.000 1.010 3 E CA 1.989 58.399 56.400 0.016 0.000 0.841 3 E CB -0.317 29.388 29.700 0.008 0.000 0.757 3 E HN -0.377 7.921 8.360 0.021 0.075 0.508 4 G N -1.768 107.051 108.800 0.032 0.000 2.558 4 G HA2 -0.022 3.903 3.960 -0.058 0.000 0.218 4 G HA3 -0.022 4.189 3.960 0.061 -0.215 0.218 4 G C -1.318 173.634 174.900 0.087 0.000 1.567 4 G CA 0.132 45.243 45.100 0.018 0.000 0.950 4 G HN -0.375 7.874 8.290 0.053 0.072 0.517 5 H N -3.293 115.777 119.070 -0.000 0.000 2.829 5 H HA 0.044 4.600 4.556 -0.000 0.000 0.261 5 H C -1.939 173.389 175.328 -0.000 0.000 1.464 5 H CA -1.602 54.446 56.048 -0.000 0.000 1.132 5 H CB 0.331 30.093 29.762 -0.000 0.000 1.800 5 H HN -0.520 7.956 8.280 0.326 0.000 0.548 6 E N 0.404 120.481 120.200 -0.205 0.000 2.081 6 E HA -0.087 4.338 4.350 -0.137 -0.157 0.270 6 E C 0.012 176.253 176.600 -0.598 0.000 1.180 6 E CA 0.371 56.600 56.400 -0.285 0.000 0.926 6 E CB -1.327 28.262 29.700 -0.186 0.000 1.035 6 E HN 0.171 8.428 8.360 -0.172 0.000 0.418 7 C N 6.708 125.822 119.300 -0.309 0.000 2.440 7 C HA -0.305 4.092 4.460 -0.105 0.000 0.282 7 C C 0.289 175.189 174.990 -0.150 0.000 1.223 7 C CA 2.333 61.251 59.018 -0.166 0.000 1.744 7 C CB 0.447 28.194 27.740 0.011 0.000 2.061 7 C HN 0.565 8.618 8.230 -0.118 0.106 0.456 8 Q N -7.097 112.646 119.800 -0.095 0.000 2.243 8 Q HA -0.419 3.893 4.340 -0.046 0.000 0.208 8 Q C -1.096 174.884 176.000 -0.033 0.000 0.722 8 Q CA 0.831 56.597 55.803 -0.063 0.000 1.420 8 Q CB -3.166 25.525 28.738 -0.079 0.000 1.787 8 Q HN 0.321 8.541 8.270 -0.082 0.000 0.653 9 C N 0.159 119.448 119.300 -0.017 0.000 2.106 9 C HA -0.340 4.228 4.460 0.005 -0.105 0.402 9 C C 1.349 176.339 174.990 -0.000 0.000 1.548 9 C CA 1.145 60.165 59.018 0.003 0.000 1.432 9 C CB -1.257 26.495 27.740 0.020 0.000 2.584 9 C HN -0.263 7.814 8.230 -0.019 0.141 0.604 10 Q N 1.776 121.576 119.800 -0.000 0.000 2.491 10 Q HA -0.138 4.201 4.340 -0.003 0.000 0.214 10 Q C -0.100 175.901 176.000 0.002 0.000 0.970 10 Q CA 0.360 56.163 55.803 -0.001 0.000 0.960 10 Q CB -1.109 27.628 28.738 -0.001 0.000 0.996 10 Q HN 0.218 8.876 8.270 0.000 -0.388 0.524 11 C N -0.458 118.845 119.300 0.005 0.000 2.576 11 C HA -0.080 4.383 4.460 0.005 0.000 0.401 11 C C 1.402 176.395 174.990 0.005 0.000 1.314 11 C CA 1.192 60.214 59.018 0.006 0.000 1.855 11 C CB 0.486 28.231 27.740 0.009 0.000 2.537 11 C HN 0.115 8.217 8.230 0.006 0.132 0.578 12 G N 4.344 113.146 108.800 0.004 0.000 2.505 12 G HA2 -0.372 3.590 3.960 0.002 0.000 0.220 12 G HA3 -0.372 3.590 3.960 0.003 0.000 0.220 12 G C -0.425 174.477 174.900 0.004 0.000 1.145 12 G CA 2.807 47.908 45.100 0.003 0.000 0.761 12 G HN 0.635 8.927 8.290 0.003 0.000 0.571 13 S N -1.878 113.825 115.700 0.006 0.000 2.440 13 S HA -0.192 4.281 4.470 0.006 0.000 0.238 13 S C 0.114 174.719 174.600 0.009 0.000 1.010 13 S CA 1.875 60.079 58.200 0.007 0.000 0.972 13 S CB 0.006 63.211 63.200 0.007 0.000 0.774 13 S HN -0.234 8.072 8.310 0.006 0.008 0.501 14 C N -1.481 117.825 119.300 0.010 0.000 2.611 14 C HA 0.059 4.528 4.460 0.015 0.000 0.283 14 C C 0.863 175.857 174.990 0.007 0.000 1.340 14 C CA 0.496 59.521 59.018 0.012 0.000 1.716 14 C CB 1.420 29.169 27.740 0.015 0.000 2.134 14 C HN -0.200 7.860 8.230 0.008 0.175 0.526 15 K N 1.861 122.263 120.400 0.004 0.000 2.360 15 K HA -0.206 4.113 4.320 -0.001 0.000 0.225 15 K C -1.014 175.586 176.600 0.001 0.000 1.246 15 K CA 1.150 57.438 56.287 0.001 0.000 1.198 15 K CB -2.647 29.852 32.500 -0.001 0.000 1.348 15 K HN 0.359 8.505 8.250 0.004 0.107 0.232 16 N N -2.116 116.585 118.700 0.002 0.000 2.345 16 N HA -0.103 4.638 4.740 0.001 0.000 0.323 16 N C -1.247 174.264 175.510 0.003 0.000 0.797 16 N CA 0.917 53.968 53.050 0.002 0.000 0.580 16 N CB 1.854 40.343 38.487 0.003 0.000 2.326 16 N HN 0.306 8.625 8.380 0.003 0.063 1.043 17 N N 1.048 119.751 118.700 0.005 0.000 2.564 17 N HA 0.254 4.997 4.740 0.005 0.000 0.248 17 N C 0.298 175.812 175.510 0.007 0.000 0.986 17 N CA -1.087 51.967 53.050 0.006 0.000 0.921 17 N CB 1.100 39.591 38.487 0.008 0.000 1.136 17 N HN -0.226 8.158 8.380 0.006 0.000 0.509 18 E N 4.510 124.713 120.200 0.005 0.000 2.265 18 E HA -0.501 3.851 4.350 0.004 0.000 0.196 18 E C 1.335 177.941 176.600 0.010 0.000 0.996 18 E CA 3.033 59.437 56.400 0.006 0.000 0.832 18 E CB -0.379 29.323 29.700 0.003 0.000 0.756 18 E HN 0.735 9.098 8.360 0.004 0.000 0.491 19 Q N -0.930 118.876 119.800 0.010 0.000 1.998 19 Q HA -0.258 4.090 4.340 0.013 0.000 0.209 19 Q C 2.550 178.562 176.000 0.021 0.000 1.002 19 Q CA 2.807 58.618 55.803 0.014 0.000 0.858 19 Q CB -0.643 28.102 28.738 0.011 0.000 0.932 19 Q HN 0.333 8.574 8.270 0.009 0.035 0.416 20 C N -1.319 117.994 119.300 0.022 0.000 2.440 20 C HA -0.078 4.511 4.460 0.038 -0.106 0.278 20 C C 2.122 177.137 174.990 0.042 0.000 1.295 20 C CA 1.353 60.391 59.018 0.034 0.000 1.738 20 C CB -1.091 26.668 27.740 0.031 0.000 1.987 20 C HN 0.047 8.639 8.230 0.017 -0.352 0.492 21 Q N -0.800 119.014 119.800 0.023 0.000 2.197 21 Q HA -0.374 3.969 4.340 0.006 0.000 0.211 21 Q C 2.725 178.735 176.000 0.017 0.000 0.993 21 Q CA 2.943 58.753 55.803 0.011 0.000 0.883 21 Q CB -0.765 27.973 28.738 -0.000 0.000 0.916 21 Q HN -0.031 8.244 8.270 0.017 0.005 0.418 22 K N -5.049 115.370 120.400 0.031 0.000 2.399 22 K HA 0.308 4.777 4.320 0.040 -0.125 0.196 22 K C 0.827 177.469 176.600 0.072 0.000 1.103 22 K CA -0.493 55.820 56.287 0.043 0.000 0.986 22 K CB 1.117 33.632 32.500 0.024 0.000 0.952 22 K HN -0.651 7.606 8.250 0.027 0.009 0.541 23 S N -0.762 114.976 115.700 0.062 0.000 2.256 23 S HA 0.204 4.814 4.470 0.054 -0.108 0.210 23 S C -1.397 173.237 174.600 0.055 0.000 1.329 23 S CA -1.155 57.077 58.200 0.052 0.000 1.267 23 S CB -0.501 62.716 63.200 0.029 0.000 1.086 23 S HN 0.113 8.256 8.310 0.049 0.196 0.468 24 C N 0.034 119.395 119.300 0.102 0.000 2.454 24 C HA 0.357 4.849 4.460 0.054 0.000 0.336 24 C C -1.844 173.154 174.990 0.014 0.000 1.189 24 C CA -1.506 57.567 59.018 0.093 0.000 1.877 24 C CB 2.638 30.477 27.740 0.166 0.000 2.348 24 C HN -0.642 7.691 8.230 0.171 0.000 0.508 25 S N 3.941 119.623 115.700 -0.031 0.000 2.499 25 S HA 0.263 4.596 4.470 -0.229 0.000 0.238 25 S C -1.160 173.391 174.600 -0.082 0.000 1.205 25 S CA -0.015 58.118 58.200 -0.112 0.000 1.203 25 S CB -1.262 61.897 63.200 -0.069 0.000 0.954 25 S HN 0.230 8.543 8.310 0.005 0.000 0.484 26 C N 1.833 121.110 119.300 -0.038 0.000 2.667 26 C HA 0.513 4.971 4.460 -0.002 0.000 0.323 26 C C -2.079 172.947 174.990 0.061 0.000 1.214 26 C CA -2.657 56.375 59.018 0.022 0.000 1.721 26 C CB 1.774 29.554 27.740 0.068 0.000 2.275 26 C HN -0.552 7.678 8.230 0.001 0.000 0.491 27 P HA 0.189 4.669 4.420 0.100 0.000 0.274 27 P C 0.587 177.955 177.300 0.114 0.000 1.256 27 P CA -0.698 62.454 63.100 0.086 0.000 0.795 27 P CB 0.895 32.619 31.700 0.041 0.000 1.038 28 T N -0.040 114.575 114.554 0.101 0.000 2.803 28 T HA -0.317 4.067 4.350 0.057 0.000 0.269 28 T C 1.744 176.464 174.700 0.034 0.000 1.052 28 T CA 2.906 65.041 62.100 0.059 0.000 1.136 28 T CB -0.133 68.758 68.868 0.038 0.000 0.864 28 T HN 0.123 8.420 8.240 0.094 0.000 0.467 29 G N -0.432 108.388 108.800 0.033 0.000 2.498 29 G HA2 -0.130 3.840 3.960 0.016 0.000 0.219 29 G HA3 -0.130 3.843 3.960 0.020 0.000 0.219 29 G C -0.565 174.348 174.900 0.021 0.000 1.119 29 G CA 0.025 45.138 45.100 0.022 0.000 0.766 29 G HN -0.274 8.004 8.290 0.039 0.035 0.552 30 C N 4.125 123.443 119.300 0.030 0.000 2.551 30 C HA -0.054 4.419 4.460 0.021 0.000 0.378 30 C C -1.319 173.682 174.990 0.020 0.000 1.101 30 C CA -0.836 58.198 59.018 0.027 0.000 1.360 30 C CB -3.197 24.565 27.740 0.038 0.000 1.895 30 C HN -0.129 7.955 8.230 0.043 0.171 0.540 31 N N 7.285 125.992 118.700 0.013 0.000 2.571 31 N HA 0.173 4.918 4.740 0.008 0.000 0.298 31 N C -1.852 173.663 175.510 0.007 0.000 1.671 31 N CA -0.586 52.470 53.050 0.009 0.000 0.900 31 N CB 1.266 39.756 38.487 0.006 0.000 1.365 31 N HN 0.275 8.627 8.380 0.013 0.035 0.493 32 S N -0.464 115.241 115.700 0.008 0.000 2.570 32 S HA 0.242 4.715 4.470 0.006 0.000 0.286 32 S C -0.864 173.740 174.600 0.008 0.000 1.143 32 S CA -0.426 57.778 58.200 0.007 0.000 0.921 32 S CB 3.141 66.344 63.200 0.006 0.000 1.108 32 S HN -0.472 7.845 8.310 0.011 0.000 0.456 33 D N 2.920 123.324 120.400 0.006 0.000 2.097 33 D HA -0.281 4.364 4.640 0.007 0.000 0.195 33 D C 1.593 177.896 176.300 0.006 0.000 0.989 33 D CA 2.203 56.207 54.000 0.006 0.000 0.827 33 D CB 0.014 40.817 40.800 0.005 0.000 0.966 33 D HN 0.409 8.783 8.370 0.005 0.000 0.456 34 D N -0.363 120.040 120.400 0.005 0.000 2.191 34 D HA -0.347 4.295 4.640 0.004 0.000 0.190 34 D C -0.087 176.216 176.300 0.005 0.000 1.007 34 D CA 2.341 56.343 54.000 0.004 0.000 0.865 34 D CB -0.068 40.734 40.800 0.004 0.000 0.929 34 D HN 0.108 8.481 8.370 0.005 0.000 0.447 35 K N -1.724 118.680 120.400 0.006 0.000 3.147 35 K HA 0.126 4.449 4.320 0.006 0.000 0.214 35 K C -1.805 174.801 176.600 0.010 0.000 1.221 35 K CA -1.355 54.936 56.287 0.007 0.000 1.117 35 K CB -1.159 31.346 32.500 0.008 0.000 1.278 35 K HN -0.647 7.496 8.250 0.007 0.111 0.479 36 C N 1.671 120.977 119.300 0.010 0.000 2.184 36 C HA 0.529 4.999 4.460 0.016 0.000 0.328 36 C C -1.620 173.376 174.990 0.010 0.000 1.081 36 C CA -3.283 55.742 59.018 0.012 0.000 1.533 36 C CB -1.028 26.719 27.740 0.012 0.000 1.905 36 C HN -0.089 8.012 8.230 0.008 0.133 0.439 37 P HA -0.005 4.417 4.420 0.002 0.000 0.249 37 P C -1.281 176.021 177.300 0.004 0.000 1.241 37 P CA -0.408 62.694 63.100 0.004 0.000 0.781 37 P CB -0.583 31.117 31.700 -0.001 0.000 1.088 38 C N 0.804 120.111 119.300 0.011 0.000 2.590 38 C HA -0.050 4.419 4.460 0.014 0.000 0.411 38 C C 2.402 177.397 174.990 0.008 0.000 1.420 38 C CA 0.753 59.779 59.018 0.014 0.000 1.643 38 C CB 0.179 27.932 27.740 0.022 0.000 2.528 38 C HN -0.624 7.512 8.230 0.014 0.103 0.606 39 G N 8.931 117.734 108.800 0.005 0.000 3.530 39 G HA2 0.065 4.026 3.960 0.002 0.000 0.269 39 G HA3 0.065 4.025 3.960 0.000 0.000 0.269 39 G C -1.367 173.536 174.900 0.006 0.000 1.314 39 G CA -0.050 45.052 45.100 0.003 0.000 1.441 39 G HN 0.618 8.911 8.290 0.005 0.000 0.595 40 N N 0.000 118.705 118.700 0.009 0.000 1.763 40 N HA 0.000 4.744 4.740 0.007 0.000 0.220 40 N CA 0.000 53.056 53.050 0.009 0.000 0.885 40 N CB 0.000 38.495 38.487 0.013 0.000 1.341 40 N HN 0.000 8.300 8.380 0.010 0.086 0.667