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 1rb9_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKYVCTVCGY EYDPAEGDPD NGVKPGTSFD DLPADWVCPV CGAPKSEFEA DATA SEQUENCE A 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 2 K HA 0.000 4.324 4.320 0.006 0.000 0.191 2 K C 0.000 176.682 176.600 0.137 0.000 0.988 2 K CA 0.000 56.331 56.287 0.074 0.000 0.838 2 K CB 0.000 32.551 32.500 0.085 0.000 1.064 3 K N 4.008 124.414 120.400 0.011 0.000 2.118 3 K HA 0.568 5.131 4.320 0.166 -0.144 0.264 3 K C -0.643 175.917 176.600 -0.067 0.000 1.000 3 K CA -0.731 55.587 56.287 0.053 0.000 0.929 3 K CB 1.627 34.107 32.500 -0.033 0.000 1.021 3 K HN 0.301 8.521 8.250 -0.050 0.000 0.463 4 Y N -0.621 119.682 120.300 0.004 0.000 2.477 4 Y HA 0.477 5.115 4.550 -0.092 -0.143 0.347 4 Y C -1.714 174.286 175.900 0.167 0.000 0.981 4 Y CA -0.792 57.276 58.100 -0.053 0.000 1.033 4 Y CB 4.140 42.279 38.460 -0.536 0.000 1.245 4 Y HN -0.073 8.417 8.280 0.350 0.000 0.455 5 V N 0.930 120.968 119.914 0.207 0.000 2.555 5 V HA 0.639 4.992 4.120 0.095 -0.176 0.302 5 V C -1.957 174.000 176.094 -0.229 0.000 1.038 5 V CA -3.107 59.222 62.300 0.048 0.000 0.887 5 V CB 3.530 35.333 31.823 -0.033 0.000 0.991 5 V HN 0.709 8.976 8.190 0.128 0.000 0.434 6 C N 9.311 128.271 119.300 -0.566 0.000 2.627 6 C HA 0.099 3.578 4.460 -1.635 0.000 0.404 6 C C 1.225 176.002 174.990 -0.355 0.000 1.340 6 C CA -0.601 57.837 59.018 -0.968 0.000 1.758 6 C CB -0.882 26.442 27.740 -0.693 0.000 2.501 6 C HN 0.647 8.701 8.230 -0.294 0.000 0.588 7 T N 8.915 123.318 114.554 -0.252 0.000 3.148 7 T HA 0.026 4.319 4.350 -0.095 0.000 0.253 7 T C 0.087 174.742 174.700 -0.074 0.000 1.134 7 T CA 1.738 63.774 62.100 -0.107 0.000 1.051 7 T CB -0.504 68.335 68.868 -0.048 0.000 0.959 7 T HN 0.435 8.503 8.240 -0.286 0.000 0.525 8 V N 1.798 121.657 119.914 -0.091 0.000 2.341 8 V HA -0.048 4.052 4.120 -0.033 0.000 0.240 8 V C 0.753 176.822 176.094 -0.041 0.000 1.035 8 V CA 2.162 64.432 62.300 -0.050 0.000 1.033 8 V CB 0.603 32.404 31.823 -0.037 0.000 0.678 8 V HN -0.138 7.904 8.190 -0.142 0.063 0.464 9 C N -4.722 114.550 119.300 -0.047 0.000 3.580 9 C HA 0.461 4.916 4.460 -0.008 0.000 0.337 9 C C 0.960 175.957 174.990 0.010 0.000 1.412 9 C CA -0.923 58.089 59.018 -0.010 0.000 1.797 9 C CB 3.151 30.895 27.740 0.008 0.000 2.470 9 C HN -0.206 7.978 8.230 -0.078 0.000 0.691 10 G N 1.378 110.172 108.800 -0.011 0.000 2.175 10 G HA2 -0.397 3.602 3.960 -0.027 0.000 0.244 10 G HA3 -0.397 3.569 3.960 0.009 0.000 0.244 10 G C -0.949 173.987 174.900 0.060 0.000 0.982 10 G CA -0.123 44.980 45.100 0.004 0.000 0.641 10 G HN -0.144 8.114 8.290 -0.052 0.000 0.527 11 Y N 0.710 121.007 120.300 -0.005 0.000 2.712 11 Y HA -0.253 4.348 4.550 0.086 0.000 0.333 11 Y C -2.055 173.935 175.900 0.150 0.000 1.225 11 Y CA 0.131 58.283 58.100 0.086 0.000 1.499 11 Y CB 1.267 39.813 38.460 0.145 0.000 1.288 11 Y HN -1.040 7.302 8.280 0.203 0.060 0.575 12 E N 8.047 127.917 120.200 -0.550 0.000 2.133 12 E HA 0.262 4.732 4.350 -0.087 -0.172 0.274 12 E C -1.746 174.476 176.600 -0.630 0.000 0.930 12 E CA -2.195 53.988 56.400 -0.362 0.000 0.770 12 E CB 1.793 31.377 29.700 -0.193 0.000 1.104 12 E HN -0.087 7.910 8.360 -0.606 0.000 0.403 13 Y N 8.913 129.170 120.300 -0.071 0.000 2.436 13 Y HA -0.118 4.508 4.550 0.126 0.000 0.336 13 Y C -1.939 174.010 175.900 0.083 0.000 1.049 13 Y CA 0.580 58.774 58.100 0.157 0.000 1.294 13 Y CB 0.973 39.680 38.460 0.412 0.000 1.179 13 Y HN 0.439 8.963 8.280 0.407 0.000 0.520 14 D N 8.760 128.733 120.400 -0.711 0.000 2.453 14 D HA 0.401 4.873 4.640 -0.280 0.000 0.238 14 D C -1.307 174.613 176.300 -0.634 0.000 1.088 14 D CA -4.585 49.139 54.000 -0.461 0.000 0.854 14 D CB 1.960 42.605 40.800 -0.260 0.000 1.076 14 D HN 0.078 7.974 8.370 -0.790 0.000 0.533 15 P HA -0.091 4.335 4.420 -0.174 -0.110 0.218 15 P C 0.628 177.866 177.300 -0.103 0.000 1.148 15 P CA 1.866 64.873 63.100 -0.154 0.000 0.822 15 P CB 0.533 32.268 31.700 0.058 0.000 0.784 16 A N -2.676 120.086 122.820 -0.096 0.000 2.019 16 A HA -0.175 4.126 4.320 -0.031 0.000 0.219 16 A C 1.983 179.535 177.584 -0.054 0.000 1.164 16 A CA 2.682 54.687 52.037 -0.054 0.000 0.644 16 A CB -0.672 18.302 19.000 -0.044 0.000 0.805 16 A HN -0.380 7.889 8.150 -0.108 -0.184 0.449 17 E N -4.455 115.690 120.200 -0.093 0.000 2.276 17 E HA 0.067 4.403 4.350 -0.024 0.000 0.193 17 E C 1.045 177.631 176.600 -0.023 0.000 0.983 17 E CA -0.491 55.877 56.400 -0.054 0.000 0.861 17 E CB 1.026 30.689 29.700 -0.062 0.000 0.817 17 E HN -0.514 7.726 8.360 -0.148 0.031 0.485 18 G N -0.084 108.674 108.800 -0.070 0.000 2.575 18 G HA2 -0.397 3.660 3.960 0.162 0.000 0.267 18 G HA3 -0.397 3.626 3.960 0.105 0.000 0.267 18 G C -1.671 173.352 174.900 0.204 0.000 1.264 18 G CA 0.154 45.306 45.100 0.088 0.000 0.935 18 G HN -0.357 7.731 8.290 -0.178 0.095 0.568 19 D N 0.241 120.803 120.400 0.270 0.000 2.668 19 D HA 0.520 5.342 4.640 0.303 0.000 0.247 19 D C -1.258 175.177 176.300 0.225 0.000 1.268 19 D CA -2.027 52.172 54.000 0.333 0.000 0.842 19 D CB 0.488 41.640 40.800 0.586 0.000 1.399 19 D HN -0.339 8.057 8.370 0.220 0.106 0.530 20 P HA -0.110 4.470 4.420 0.097 -0.102 0.216 20 P C 0.805 178.164 177.300 0.098 0.000 1.150 20 P CA 1.780 64.943 63.100 0.105 0.000 0.837 20 P CB 0.353 32.100 31.700 0.078 0.000 0.786 21 D N -3.324 117.136 120.400 0.100 0.000 2.350 21 D HA -0.108 4.568 4.640 0.061 0.000 0.216 21 D C 0.514 176.859 176.300 0.075 0.000 0.968 21 D CA 1.874 55.917 54.000 0.072 0.000 0.894 21 D CB -0.685 40.149 40.800 0.057 0.000 0.909 21 D HN 0.429 8.867 8.370 0.112 0.000 0.520 22 N N -2.507 116.266 118.700 0.123 0.000 2.234 22 N HA 0.088 4.878 4.740 0.082 0.000 0.227 22 N C 0.010 175.605 175.510 0.141 0.000 1.151 22 N CA -0.139 52.992 53.050 0.135 0.000 0.865 22 N CB 0.503 39.107 38.487 0.196 0.000 1.066 22 N HN -0.638 7.788 8.380 0.159 0.050 0.515 23 G N -0.058 108.803 108.800 0.102 0.000 2.160 23 G HA2 -0.440 3.554 3.960 0.057 0.000 0.244 23 G HA3 -0.440 3.556 3.960 0.059 0.000 0.244 23 G C -1.083 173.854 174.900 0.062 0.000 1.022 23 G CA 0.670 45.812 45.100 0.070 0.000 0.741 23 G HN -0.193 7.981 8.290 0.098 0.175 0.508 24 V N 1.742 121.709 119.914 0.089 0.000 2.326 24 V HA 0.116 4.249 4.120 0.022 0.000 0.281 24 V C -1.263 174.877 176.094 0.077 0.000 1.015 24 V CA -0.927 61.411 62.300 0.063 0.000 0.823 24 V CB 1.268 33.129 31.823 0.064 0.000 1.009 24 V HN -0.767 7.494 8.190 0.119 0.000 0.436 25 K N 7.345 127.773 120.400 0.046 0.000 2.219 25 K HA 0.252 4.602 4.320 0.050 0.000 0.258 25 K C -1.809 174.819 176.600 0.047 0.000 1.008 25 K CA -2.039 54.274 56.287 0.044 0.000 0.928 25 K CB -1.146 31.369 32.500 0.026 0.000 0.983 25 K HN 0.251 8.519 8.250 0.029 0.000 0.484 26 P HA -0.445 3.975 4.420 0.023 0.014 0.264 26 P C 0.261 177.574 177.300 0.021 0.000 1.183 26 P CA 1.361 64.475 63.100 0.025 0.000 0.763 26 P CB -0.305 31.405 31.700 0.016 0.000 0.807 27 G N 3.463 112.274 108.800 0.019 0.000 2.176 27 G HA2 -0.371 3.616 3.960 0.016 0.000 0.232 27 G HA3 -0.371 3.599 3.960 0.016 0.000 0.232 27 G C -0.421 174.501 174.900 0.036 0.000 0.986 27 G CA -0.114 44.998 45.100 0.021 0.000 0.643 27 G HN 0.561 8.857 8.290 0.010 0.000 0.522 28 T N 5.128 119.716 114.554 0.057 0.000 2.761 28 T HA 0.075 4.435 4.350 0.016 0.000 0.296 28 T C -0.419 174.345 174.700 0.107 0.000 0.934 28 T CA 0.963 63.091 62.100 0.048 0.000 1.091 28 T CB 0.452 69.330 68.868 0.016 0.000 0.896 28 T HN -0.599 7.627 8.240 0.066 0.054 0.515 29 S N 7.548 123.280 115.700 0.053 0.000 2.584 29 S HA -0.025 4.556 4.470 0.186 0.000 0.270 29 S C 1.318 175.906 174.600 -0.020 0.000 1.346 29 S CA -0.034 58.222 58.200 0.093 0.000 1.018 29 S CB 0.785 64.008 63.200 0.038 0.000 0.899 29 S HN 0.411 8.731 8.310 0.017 0.000 0.542 30 F N 4.565 124.433 119.950 -0.137 0.000 2.120 30 F HA -0.308 3.670 4.527 -0.915 0.000 0.300 30 F C 1.439 176.906 175.800 -0.555 0.000 1.095 30 F CA 3.633 61.289 58.000 -0.573 0.000 1.249 30 F CB 0.396 38.961 39.000 -0.725 0.000 0.995 30 F HN 0.849 9.331 8.300 0.303 0.000 0.480 31 D N -1.217 119.017 120.400 -0.276 0.000 2.310 31 D HA -0.180 4.249 4.640 -0.351 0.000 0.212 31 D C 0.650 176.764 176.300 -0.309 0.000 0.965 31 D CA 2.564 56.399 54.000 -0.275 0.000 0.879 31 D CB -0.371 40.377 40.800 -0.086 0.000 0.921 31 D HN -0.516 7.787 8.370 -0.084 0.016 0.510 32 D N -2.118 118.102 120.400 -0.301 0.000 2.368 32 D HA 0.131 4.640 4.640 -0.219 0.000 0.218 32 D C -0.165 175.925 176.300 -0.350 0.000 1.112 32 D CA -0.145 53.701 54.000 -0.256 0.000 0.834 32 D CB 0.318 41.025 40.800 -0.156 0.000 0.953 32 D HN -0.575 7.468 8.370 -0.285 0.156 0.505 33 L N 1.502 122.376 121.223 -0.582 0.000 2.461 33 L HA -0.056 3.925 4.340 -0.598 0.000 0.272 33 L C -1.890 174.739 176.870 -0.402 0.000 1.197 33 L CA -0.959 53.479 54.840 -0.670 0.000 0.836 33 L CB -0.627 40.702 42.059 -1.217 0.000 1.105 33 L HN -0.825 6.820 8.230 -0.704 0.163 0.477 34 P HA -0.066 4.283 4.420 -0.118 0.000 0.268 34 P C 0.025 177.266 177.300 -0.098 0.000 1.208 34 P CA -0.137 62.892 63.100 -0.118 0.000 0.777 34 P CB 0.682 32.367 31.700 -0.025 0.000 0.875 35 A N 2.057 124.830 122.820 -0.078 0.000 1.978 35 A HA -0.255 4.009 4.320 -0.093 0.000 0.220 35 A C 0.096 177.667 177.584 -0.022 0.000 1.170 35 A CA 2.212 54.211 52.037 -0.064 0.000 0.636 35 A CB -0.796 18.174 19.000 -0.050 0.000 0.810 35 A HN 0.359 8.466 8.150 -0.072 0.000 0.448 36 D N -6.096 114.306 120.400 0.003 0.000 2.340 36 D HA -0.045 4.597 4.640 0.005 0.000 0.217 36 D C -0.829 175.501 176.300 0.050 0.000 1.081 36 D CA -1.235 52.773 54.000 0.014 0.000 0.842 36 D CB -0.763 40.036 40.800 -0.000 0.000 0.934 36 D HN -0.115 8.228 8.370 0.000 0.027 0.511 37 W N 1.842 123.055 121.300 -0.145 0.000 2.181 37 W HA -0.202 4.387 4.660 -0.119 0.000 0.335 37 W C -1.505 174.931 176.519 -0.139 0.000 1.310 37 W CA 1.618 58.869 57.345 -0.158 0.000 1.226 37 W CB 1.086 30.401 29.460 -0.242 0.000 1.155 37 W HN -0.503 7.607 8.180 0.165 0.169 0.565 38 V N 0.363 119.909 119.914 -0.615 0.000 3.074 38 V HA 0.083 4.054 4.120 -0.250 0.000 0.314 38 V C -1.656 173.734 176.094 -1.174 0.000 1.117 38 V CA -3.369 58.596 62.300 -0.560 0.000 1.014 38 V CB 2.799 34.455 31.823 -0.277 0.000 1.057 38 V HN -0.471 7.185 8.190 -0.890 0.000 0.438 39 C N 3.286 122.296 119.300 -0.484 0.000 2.523 39 C HA 0.037 4.290 4.460 -0.345 0.000 0.406 39 C C 0.982 175.650 174.990 -0.536 0.000 1.449 39 C CA -1.270 57.548 59.018 -0.333 0.000 1.588 39 C CB -0.291 27.516 27.740 0.112 0.000 2.514 39 C HN 0.188 8.346 8.230 -0.121 0.000 0.606 40 P HA 0.002 4.166 4.420 -0.427 0.000 0.231 40 P C -0.982 176.120 177.300 -0.330 0.000 1.168 40 P CA 1.606 64.422 63.100 -0.473 0.000 0.779 40 P CB -0.083 31.387 31.700 -0.383 0.000 0.844 41 V N -1.130 118.575 119.914 -0.348 0.000 2.599 41 V HA -0.114 3.930 4.120 -0.127 0.000 0.245 41 V C 0.849 176.879 176.094 -0.105 0.000 1.046 41 V CA 2.029 64.232 62.300 -0.163 0.000 1.065 41 V CB 0.314 32.096 31.823 -0.069 0.000 0.703 41 V HN 0.098 7.954 8.190 -0.485 0.042 0.464 42 C N -5.116 114.119 119.300 -0.109 0.000 3.730 42 C HA 0.460 4.885 4.460 -0.058 0.000 0.397 42 C C 0.905 175.852 174.990 -0.071 0.000 1.468 42 C CA -0.765 58.212 59.018 -0.067 0.000 1.931 42 C CB 3.258 30.976 27.740 -0.037 0.000 2.773 42 C HN -0.294 7.852 8.230 -0.141 0.000 0.692 43 G N 1.859 110.595 108.800 -0.106 0.000 2.175 43 G HA2 -0.370 3.554 3.960 -0.151 0.000 0.244 43 G HA3 -0.370 3.541 3.960 -0.083 0.000 0.244 43 G C -0.569 174.302 174.900 -0.048 0.000 0.982 43 G CA -0.101 44.938 45.100 -0.101 0.000 0.641 43 G HN -0.011 8.194 8.290 -0.142 0.000 0.527 44 A N 2.009 124.833 122.820 0.006 0.000 2.445 44 A HA 0.169 4.520 4.320 0.051 0.000 0.242 44 A C -2.130 175.551 177.584 0.162 0.000 1.075 44 A CA -1.778 50.305 52.037 0.077 0.000 0.777 44 A CB -0.274 18.774 19.000 0.080 0.000 1.013 44 A HN -0.628 7.465 8.150 -0.003 0.055 0.493 45 P HA 0.272 nan 4.420 nan 0.000 0.276 45 P C 0.724 178.226 177.300 0.336 0.000 1.261 45 P CA -0.546 62.657 63.100 0.172 0.000 0.800 45 P CB 0.596 32.364 31.700 0.113 0.000 1.066 46 K N 0.092 120.641 120.400 0.249 0.000 2.152 46 K HA -0.116 4.175 4.320 -0.049 0.000 0.206 46 K C 3.210 180.045 176.600 0.392 0.000 1.048 46 K CA 1.374 57.814 56.287 0.255 0.000 0.933 46 K CB -0.172 32.322 32.500 -0.011 0.000 0.721 46 K HN 0.404 nan 8.250 nan 0.000 0.447 47 S N 0.813 116.670 115.700 0.262 0.000 2.537 47 S HA -0.098 4.343 4.470 -0.049 0.000 0.240 47 S C 1.476 176.242 174.600 0.277 0.000 0.981 47 S CA 1.010 59.349 58.200 0.232 0.000 0.948 47 S CB -0.275 63.008 63.200 0.140 0.000 0.759 47 S HN 0.194 nan 8.310 nan 0.000 0.531 48 E N 1.027 121.452 120.200 0.375 0.000 2.609 48 E HA 0.284 4.605 4.350 -0.049 0.000 0.208 48 E C -1.908 174.869 176.600 0.295 0.000 1.013 48 E CA -0.969 55.597 56.400 0.276 0.000 1.093 48 E CB 0.405 30.210 29.700 0.175 0.000 1.129 48 E HN 0.228 nan 8.360 nan 0.000 0.450 49 F N 0.512 120.583 119.950 0.200 0.000 2.470 49 F HA 0.546 5.362 4.527 0.169 -0.187 0.329 49 F C -0.284 175.596 175.800 0.133 0.000 1.072 49 F CA -1.893 56.215 58.000 0.180 0.000 0.989 49 F CB 2.767 41.885 39.000 0.198 0.000 1.193 49 F HN -0.542 7.932 8.300 0.710 0.252 0.481 50 E N 0.861 121.201 120.200 0.233 0.000 2.343 50 E HA 0.361 4.808 4.350 0.163 0.000 0.270 50 E C -1.777 174.765 176.600 -0.097 0.000 0.895 50 E CA -2.620 53.843 56.400 0.104 0.000 0.767 50 E CB 3.427 33.144 29.700 0.028 0.000 1.248 50 E HN 0.595 9.061 8.360 0.177 0.000 0.440 51 A N 1.821 124.430 122.820 -0.351 0.000 2.511 51 A HA 0.030 3.589 4.320 -1.467 -0.119 0.242 51 A C -0.690 176.663 177.584 -0.385 0.000 1.069 51 A CA 1.002 52.575 52.037 -0.774 0.000 0.763 51 A CB 0.038 18.677 19.000 -0.601 0.000 1.001 51 A HN 0.581 8.613 8.150 -0.196 0.000 0.498 52 A N 0.000 122.599 122.820 -0.369 0.000 2.254 52 A HA 0.000 4.229 4.320 -0.151 0.000 0.244 52 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 52 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 52 A HN 0.000 7.849 8.150 -0.502 0.000 0.486