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 3kir_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.871 122.278 120.400 0.013 0.000 2.419 2 K HA 0.195 4.515 4.320 -0.000 0.000 0.282 2 K C -0.624 175.991 176.600 0.024 0.000 1.056 2 K CA -0.005 56.291 56.287 0.014 0.000 1.035 2 K CB 0.477 32.980 32.500 0.006 0.000 0.921 2 K HN 0.458 nan 8.250 nan 0.000 0.472 3 R N 1.402 121.925 120.500 0.037 0.000 2.531 3 R HA 0.033 4.373 4.340 -0.000 0.000 0.260 3 R C 1.616 177.959 176.300 0.072 0.000 1.144 3 R CA -0.012 56.123 56.100 0.058 0.000 1.171 3 R CB 0.039 30.386 30.300 0.078 0.000 1.199 3 R HN 0.846 nan 8.270 nan 0.000 0.594 4 T N -1.215 113.400 114.554 0.101 0.000 2.777 4 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 4 T C 0.491 175.311 174.700 0.200 0.000 1.040 4 T CA 0.491 62.668 62.100 0.128 0.000 1.141 4 T CB -0.057 68.890 68.868 0.132 0.000 0.868 4 T HN 0.524 nan 8.240 nan 0.000 0.444 5 W N 2.810 124.117 121.300 0.011 0.000 2.419 5 W HA 0.328 4.988 4.660 0.000 0.000 0.312 5 W C -0.903 175.624 176.519 0.014 0.000 1.323 5 W CA -0.800 56.553 57.345 0.014 0.000 1.293 5 W CB 0.439 29.905 29.460 0.010 0.000 1.324 5 W HN 0.303 nan 8.180 nan 0.000 0.512 6 Q N 7.915 127.337 119.800 -0.629 0.000 3.122 6 Q HA 0.176 4.516 4.340 -0.000 0.000 0.282 6 Q C -2.002 173.520 176.000 -0.798 0.000 0.947 6 Q CA -1.617 53.860 55.803 -0.543 0.000 0.812 6 Q CB 0.683 29.259 28.738 -0.270 0.000 1.333 6 Q HN 0.413 nan 8.270 nan 0.000 0.430 7 P HA -0.154 nan 4.420 nan 0.000 0.260 7 P C -0.428 176.654 177.300 -0.363 0.000 1.147 7 P CA 0.730 63.376 63.100 -0.756 0.000 0.758 7 P CB 0.385 31.911 31.700 -0.291 0.000 0.744 8 N N 2.325 120.869 118.700 -0.260 0.000 2.747 8 N HA 0.111 4.851 4.740 -0.000 0.000 0.262 8 N C 1.112 176.594 175.510 -0.046 0.000 1.261 8 N CA -0.722 52.251 53.050 -0.129 0.000 0.809 8 N CB 0.818 39.224 38.487 -0.136 0.000 1.450 8 N HN 0.076 nan 8.380 nan 0.000 0.560 9 R N 1.334 121.830 120.500 -0.006 0.000 2.133 9 R HA -0.253 4.087 4.340 -0.000 0.000 0.245 9 R C 2.060 178.377 176.300 0.029 0.000 1.137 9 R CA 1.740 57.859 56.100 0.032 0.000 0.947 9 R CB -0.250 30.068 30.300 0.030 0.000 0.865 9 R HN 0.567 nan 8.270 nan 0.000 0.437 10 R N 1.343 121.847 120.500 0.008 0.000 2.070 10 R HA -0.210 4.130 4.340 -0.000 0.000 0.233 10 R C 2.226 178.528 176.300 0.003 0.000 1.137 10 R CA 2.015 58.119 56.100 0.006 0.000 0.945 10 R CB -0.169 30.128 30.300 -0.005 0.000 0.845 10 R HN -0.057 nan 8.270 nan 0.000 0.430 11 K N 1.018 121.410 120.400 -0.014 0.000 2.034 11 K HA -0.231 4.089 4.320 -0.000 0.000 0.214 11 K C 2.119 178.718 176.600 -0.002 0.000 1.051 11 K CA 2.260 58.532 56.287 -0.024 0.000 0.931 11 K CB -0.450 32.021 32.500 -0.049 0.000 0.715 11 K HN 0.196 nan 8.250 nan 0.000 0.446 12 R N -0.529 120.005 120.500 0.058 0.000 2.083 12 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 12 R C 2.160 178.533 176.300 0.121 0.000 1.137 12 R CA 1.598 57.795 56.100 0.161 0.000 0.951 12 R CB -0.534 29.902 30.300 0.226 0.000 0.851 12 R HN 0.334 nan 8.270 nan 0.000 0.434 13 A N 1.264 124.135 122.820 0.084 0.000 1.858 13 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 13 A C 1.926 179.534 177.584 0.040 0.000 1.190 13 A CA 1.483 53.566 52.037 0.076 0.000 0.617 13 A CB -0.390 18.648 19.000 0.063 0.000 0.827 13 A HN 0.220 nan 8.150 nan 0.000 0.443 14 K N -0.705 119.699 120.400 0.008 0.000 2.152 14 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 14 K C 1.986 178.548 176.600 -0.064 0.000 1.048 14 K CA 1.822 58.098 56.287 -0.019 0.000 0.933 14 K CB -0.533 31.952 32.500 -0.025 0.000 0.721 14 K HN 0.538 nan 8.250 nan 0.000 0.447 15 T N -0.045 114.432 114.554 -0.128 0.000 2.837 15 T HA -0.004 4.346 4.350 -0.000 0.000 0.248 15 T C 1.399 175.890 174.700 -0.348 0.000 1.033 15 T CA 0.754 62.671 62.100 -0.304 0.000 1.150 15 T CB -0.029 68.526 68.868 -0.521 0.000 0.865 15 T HN 0.286 nan 8.240 nan 0.000 0.425 16 H N 0.323 119.426 119.070 0.055 0.000 2.652 16 H HA 0.370 4.926 4.556 -0.000 0.000 0.274 16 H C 1.357 176.724 175.328 0.064 0.000 1.021 16 H CA -0.291 55.790 56.048 0.055 0.000 1.187 16 H CB -0.304 29.499 29.762 0.068 0.000 1.505 16 H HN 0.296 nan 8.280 nan 0.000 0.530 17 G N 0.501 109.383 108.800 0.137 0.000 2.562 17 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.233 17 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.233 17 G C 0.737 175.724 174.900 0.145 0.000 1.266 17 G CA -0.317 44.869 45.100 0.144 0.000 0.852 17 G HN 0.264 nan 8.290 nan 0.000 0.581 18 F N 1.207 121.188 119.950 0.051 0.000 2.126 18 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 18 F C 2.822 178.641 175.800 0.030 0.000 1.096 18 F CA 1.872 59.897 58.000 0.041 0.000 1.255 18 F CB 0.044 39.066 39.000 0.035 0.000 0.997 18 F HN 0.467 nan 8.300 nan 0.000 0.479 19 R N 0.108 120.669 120.500 0.101 0.000 2.081 19 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 19 R C 2.476 178.716 176.300 -0.100 0.000 1.131 19 R CA 1.225 57.317 56.100 -0.014 0.000 0.960 19 R CB -0.917 29.428 30.300 0.076 0.000 0.856 19 R HN 0.415 nan 8.270 nan 0.000 0.436 20 A N 1.397 124.186 122.820 -0.051 0.000 1.858 20 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 20 A C 2.072 179.600 177.584 -0.093 0.000 1.190 20 A CA 1.074 53.077 52.037 -0.056 0.000 0.617 20 A CB -0.356 18.626 19.000 -0.030 0.000 0.827 20 A HN 0.120 nan 8.150 nan 0.000 0.443 21 R N -0.949 119.484 120.500 -0.112 0.000 2.119 21 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 21 R C 2.012 178.201 176.300 -0.184 0.000 1.146 21 R CA 1.606 57.630 56.100 -0.126 0.000 0.962 21 R CB -0.680 29.539 30.300 -0.135 0.000 0.863 21 R HN 0.485 nan 8.270 nan 0.000 0.442 22 M N 0.191 119.609 119.600 -0.302 0.000 2.279 22 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 22 M C 2.040 178.254 176.300 -0.144 0.000 1.062 22 M CA 1.343 56.478 55.300 -0.275 0.000 1.099 22 M CB -0.663 31.702 32.600 -0.391 0.000 1.394 22 M HN 0.118 nan 8.290 nan 0.000 0.426 23 R N -0.662 119.773 120.500 -0.108 0.000 2.061 23 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 23 R C 1.295 177.565 176.300 -0.051 0.000 1.140 23 R CA 1.168 57.229 56.100 -0.065 0.000 0.940 23 R CB -0.785 29.485 30.300 -0.050 0.000 0.839 23 R HN 0.267 nan 8.270 nan 0.000 0.429 24 T N 1.956 116.481 114.554 -0.049 0.000 2.918 24 T HA 0.085 4.435 4.350 -0.000 0.000 0.302 24 T C -1.647 173.032 174.700 -0.036 0.000 1.045 24 T CA -1.933 60.145 62.100 -0.035 0.000 1.114 24 T CB 1.205 70.056 68.868 -0.028 0.000 0.965 24 T HN 0.031 nan 8.240 nan 0.000 0.540 25 P HA 0.056 nan 4.420 nan 0.000 0.223 25 P C 1.479 178.768 177.300 -0.019 0.000 1.151 25 P CA 0.868 63.955 63.100 -0.022 0.000 0.787 25 P CB -0.195 31.496 31.700 -0.015 0.000 0.788 26 G N 0.762 109.553 108.800 -0.016 0.000 2.404 26 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 26 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 26 G C 1.896 176.789 174.900 -0.012 0.000 1.174 26 G CA 0.898 45.992 45.100 -0.010 0.000 0.780 26 G HN 0.341 nan 8.290 nan 0.000 0.537 27 G N 0.468 109.254 108.800 -0.022 0.000 2.440 27 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 27 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 27 G C 1.906 176.779 174.900 -0.045 0.000 1.154 27 G CA 0.904 45.986 45.100 -0.031 0.000 0.767 27 G HN 0.414 nan 8.290 nan 0.000 0.552 28 R N 0.077 120.544 120.500 -0.055 0.000 2.094 28 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 28 R C 2.663 178.949 176.300 -0.023 0.000 1.137 28 R CA 1.449 57.516 56.100 -0.054 0.000 0.943 28 R CB -0.196 30.077 30.300 -0.045 0.000 0.850 28 R HN 0.149 nan 8.270 nan 0.000 0.433 29 K N 0.405 120.798 120.400 -0.012 0.000 2.103 29 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 29 K C 2.136 178.740 176.600 0.007 0.000 1.048 29 K CA 0.959 57.246 56.287 -0.000 0.000 0.930 29 K CB -0.484 32.016 32.500 0.000 0.000 0.716 29 K HN 0.080 nan 8.250 nan 0.000 0.444 30 V N 2.103 122.021 119.914 0.006 0.000 2.233 30 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 30 V C 2.516 178.627 176.094 0.028 0.000 1.050 30 V CA 1.721 64.031 62.300 0.017 0.000 1.010 30 V CB -0.615 31.221 31.823 0.021 0.000 0.637 30 V HN 0.200 nan 8.190 nan 0.000 0.444 31 L N -0.186 121.054 121.223 0.028 0.000 2.013 31 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 31 L C 2.636 179.539 176.870 0.056 0.000 1.073 31 L CA 2.280 57.155 54.840 0.058 0.000 0.753 31 L CB -0.771 41.319 42.059 0.051 0.000 0.890 31 L HN 0.356 nan 8.230 nan 0.000 0.432 32 K N 0.333 120.755 120.400 0.036 0.000 2.063 32 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 32 K C 2.321 178.941 176.600 0.033 0.000 1.048 32 K CA 1.479 57.786 56.287 0.034 0.000 0.928 32 K CB 0.018 32.531 32.500 0.021 0.000 0.713 32 K HN 0.254 nan 8.250 nan 0.000 0.442 33 R N 0.060 120.577 120.500 0.028 0.000 2.062 33 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 33 R C 2.592 178.912 176.300 0.032 0.000 1.136 33 R CA 1.523 57.639 56.100 0.025 0.000 0.948 33 R CB -0.320 29.991 30.300 0.018 0.000 0.845 33 R HN 0.190 nan 8.270 nan 0.000 0.430 34 R N 0.350 120.874 120.500 0.040 0.000 2.083 34 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 34 R C 2.476 178.813 176.300 0.062 0.000 1.137 34 R CA 1.496 57.625 56.100 0.049 0.000 0.951 34 R CB -0.263 30.073 30.300 0.060 0.000 0.851 34 R HN 0.206 nan 8.270 nan 0.000 0.434 35 R N 0.254 120.794 120.500 0.067 0.000 2.070 35 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 35 R C 2.461 178.796 176.300 0.057 0.000 1.137 35 R CA 1.383 57.525 56.100 0.069 0.000 0.945 35 R CB -0.313 30.029 30.300 0.069 0.000 0.845 35 R HN 0.268 nan 8.270 nan 0.000 0.430 36 Q N 1.095 120.923 119.800 0.046 0.000 2.197 36 Q HA -0.222 4.118 4.340 -0.000 0.000 0.207 36 Q C 1.796 177.818 176.000 0.038 0.000 0.984 36 Q CA 1.632 57.458 55.803 0.037 0.000 0.869 36 Q CB -0.000 28.755 28.738 0.029 0.000 0.906 36 Q HN 0.216 nan 8.270 nan 0.000 0.426 37 K N -1.207 119.217 120.400 0.039 0.000 2.228 37 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 37 K C 0.633 177.266 176.600 0.054 0.000 1.051 37 K CA 0.966 57.275 56.287 0.036 0.000 0.960 37 K CB 0.039 32.553 32.500 0.024 0.000 0.743 37 K HN 0.364 nan 8.250 nan 0.000 0.458 38 G N 1.689 110.536 108.800 0.077 0.000 2.164 38 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.212 38 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.212 38 G C -0.484 174.527 174.900 0.186 0.000 1.031 38 G CA -0.340 44.834 45.100 0.124 0.000 0.730 38 G HN 0.119 nan 8.290 nan 0.000 0.501 39 R N -1.183 119.401 120.500 0.141 0.000 2.694 39 R HA 0.227 4.567 4.340 -0.000 0.000 0.268 39 R C 0.986 177.479 176.300 0.321 0.000 1.061 39 R CA -0.254 55.930 56.100 0.140 0.000 1.133 39 R CB 0.256 30.604 30.300 0.079 0.000 1.020 39 R HN 0.313 nan 8.270 nan 0.000 0.475 40 W N 1.162 122.462 121.300 0.001 0.000 2.737 40 W HA 0.113 4.773 4.660 -0.000 0.000 0.262 40 W C 0.327 176.846 176.519 0.000 0.000 1.282 40 W CA 0.112 57.456 57.345 -0.001 0.000 1.386 40 W CB 0.107 29.564 29.460 -0.005 0.000 1.099 40 W HN 0.214 nan 8.180 nan 0.000 0.621 41 R N 0.563 121.195 120.500 0.220 0.000 2.451 41 R HA 0.284 4.624 4.340 -0.000 0.000 0.307 41 R C 0.718 177.083 176.300 0.109 0.000 0.965 41 R CA -0.358 55.823 56.100 0.134 0.000 0.865 41 R CB 1.363 31.725 30.300 0.104 0.000 1.174 41 R HN -0.080 nan 8.270 nan 0.000 0.455 42 L N 0.634 121.926 121.223 0.115 0.000 2.478 42 L HA 0.097 4.437 4.340 -0.000 0.000 0.223 42 L C 0.380 177.334 176.870 0.141 0.000 1.140 42 L CA 1.013 55.933 54.840 0.132 0.000 0.842 42 L CB 0.199 42.366 42.059 0.180 0.000 0.953 42 L HN 0.539 nan 8.230 nan 0.000 0.452 43 T N -1.415 113.219 114.554 0.133 0.000 2.900 43 T HA 0.388 4.738 4.350 -0.000 0.000 0.303 43 T C -2.483 172.274 174.700 0.096 0.000 1.142 43 T CA -1.071 61.111 62.100 0.137 0.000 1.007 43 T CB 2.298 71.285 68.868 0.198 0.000 1.156 43 T HN -0.292 nan 8.240 nan 0.000 0.490 44 P HA 0.300 nan 4.420 nan 0.000 0.265 44 P C -1.177 176.169 177.300 0.076 0.000 1.193 44 P CA -0.199 62.935 63.100 0.057 0.000 0.765 44 P CB 0.286 32.022 31.700 0.059 0.000 0.823 45 A N 3.174 126.029 122.820 0.058 0.000 2.409 45 A HA 0.500 4.820 4.320 -0.000 0.000 0.267 45 A C -0.266 177.361 177.584 0.071 0.000 1.127 45 A CA 0.126 52.200 52.037 0.061 0.000 0.795 45 A CB 0.013 19.044 19.000 0.051 0.000 1.061 45 A HN 0.409 nan 8.150 nan 0.000 0.502 46 V N 3.422 123.379 119.914 0.072 0.000 3.077 46 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 46 V C -0.227 175.904 176.094 0.061 0.000 1.276 46 V CA -0.738 61.608 62.300 0.078 0.000 0.993 46 V CB 2.351 34.234 31.823 0.100 0.000 1.076 46 V HN 1.246 nan 8.190 nan 0.000 0.434 47 R N 0.000 120.533 120.500 0.054 0.000 0.000 47 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 47 R CA 0.000 56.125 56.100 0.041 0.000 0.000 47 R CB 0.000 30.320 30.300 0.034 0.000 0.000 47 R HN 0.000 nan 8.270 nan 0.000 0.000