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 3pyo_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 32.608 32.600 0.013 0.000 1.302 2 K N 2.135 122.543 120.400 0.012 0.000 2.366 2 K HA 0.221 4.541 4.320 -0.000 0.000 0.279 2 K C -0.274 176.339 176.600 0.023 0.000 1.098 2 K CA -0.254 56.040 56.287 0.012 0.000 1.087 2 K CB 0.116 32.618 32.500 0.004 0.000 0.901 2 K HN 0.338 nan 8.250 nan 0.000 0.463 3 R N 0.933 121.453 120.500 0.034 0.000 2.652 3 R HA 0.021 4.361 4.340 -0.000 0.000 0.272 3 R C 1.694 178.036 176.300 0.071 0.000 1.162 3 R CA -0.163 55.972 56.100 0.058 0.000 1.199 3 R CB 0.226 30.575 30.300 0.081 0.000 1.166 3 R HN 0.663 nan 8.270 nan 0.000 0.597 4 T N -0.590 114.027 114.554 0.105 0.000 2.904 4 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 4 T C 0.230 175.052 174.700 0.202 0.000 1.059 4 T CA 0.439 62.615 62.100 0.127 0.000 1.137 4 T CB 0.062 69.004 68.868 0.124 0.000 0.879 4 T HN 0.516 nan 8.240 nan 0.000 0.467 5 W N 3.164 124.471 121.300 0.011 0.000 2.360 5 W HA 0.384 5.044 4.660 0.000 0.000 0.344 5 W C -1.165 175.362 176.519 0.014 0.000 1.025 5 W CA -0.928 56.425 57.345 0.013 0.000 1.480 5 W CB 0.432 29.898 29.460 0.010 0.000 1.350 5 W HN 0.143 nan 8.180 nan 0.000 0.382 6 Q N 6.339 125.812 119.800 -0.544 0.000 2.506 6 Q HA 0.282 4.622 4.340 -0.000 0.000 0.242 6 Q C -2.085 173.437 176.000 -0.795 0.000 1.060 6 Q CA -1.740 53.739 55.803 -0.539 0.000 0.826 6 Q CB 1.068 29.651 28.738 -0.258 0.000 1.169 6 Q HN 0.340 nan 8.270 nan 0.000 0.521 7 P HA 0.178 nan 4.420 nan 0.000 0.271 7 P C -0.536 176.544 177.300 -0.367 0.000 1.216 7 P CA -0.127 62.487 63.100 -0.811 0.000 0.776 7 P CB 0.608 32.081 31.700 -0.377 0.000 0.881 8 N N 0.612 119.163 118.700 -0.249 0.000 2.537 8 N HA 0.166 4.906 4.740 -0.000 0.000 0.281 8 N C 0.607 176.093 175.510 -0.039 0.000 1.097 8 N CA -0.669 52.308 53.050 -0.122 0.000 0.964 8 N CB 1.052 39.463 38.487 -0.128 0.000 1.588 8 N HN 0.020 nan 8.380 nan 0.000 0.511 9 R N 1.560 122.055 120.500 -0.008 0.000 2.075 9 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 9 R C 2.013 178.333 176.300 0.034 0.000 1.126 9 R CA 1.163 57.281 56.100 0.030 0.000 0.963 9 R CB -0.084 30.232 30.300 0.027 0.000 0.858 9 R HN 0.566 nan 8.270 nan 0.000 0.435 10 R N 1.426 121.934 120.500 0.013 0.000 2.088 10 R HA -0.218 4.122 4.340 -0.000 0.000 0.232 10 R C 2.162 178.472 176.300 0.016 0.000 1.136 10 R CA 2.095 58.203 56.100 0.013 0.000 0.926 10 R CB -0.184 30.116 30.300 0.000 0.000 0.837 10 R HN -0.126 nan 8.270 nan 0.000 0.429 11 K N 0.766 121.166 120.400 0.001 0.000 2.049 11 K HA -0.283 4.037 4.320 -0.000 0.000 0.219 11 K C 2.110 178.729 176.600 0.030 0.000 1.056 11 K CA 2.501 58.787 56.287 -0.003 0.000 0.946 11 K CB -0.506 31.981 32.500 -0.022 0.000 0.723 11 K HN 0.219 nan 8.250 nan 0.000 0.453 12 R N -0.534 120.021 120.500 0.092 0.000 2.097 12 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 12 R C 2.218 178.620 176.300 0.170 0.000 1.135 12 R CA 2.042 58.269 56.100 0.212 0.000 0.934 12 R CB -0.764 29.678 30.300 0.237 0.000 0.846 12 R HN 0.366 nan 8.270 nan 0.000 0.431 13 A N 0.414 123.304 122.820 0.117 0.000 1.933 13 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 13 A C 2.082 179.708 177.584 0.070 0.000 1.175 13 A CA 1.673 53.772 52.037 0.103 0.000 0.628 13 A CB -0.410 18.638 19.000 0.079 0.000 0.814 13 A HN 0.374 nan 8.150 nan 0.000 0.444 14 K N -0.987 119.434 120.400 0.036 0.000 2.217 14 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 14 K C 2.095 178.678 176.600 -0.029 0.000 1.051 14 K CA 1.645 57.937 56.287 0.009 0.000 0.952 14 K CB -0.059 32.440 32.500 -0.001 0.000 0.736 14 K HN 0.674 nan 8.250 nan 0.000 0.453 15 T N -2.725 111.778 114.554 -0.086 0.000 3.034 15 T HA 0.021 4.371 4.350 -0.000 0.000 0.248 15 T C 1.323 175.860 174.700 -0.270 0.000 1.040 15 T CA 0.236 62.207 62.100 -0.215 0.000 1.107 15 T CB -0.009 68.650 68.868 -0.348 0.000 0.932 15 T HN 0.170 nan 8.240 nan 0.000 0.474 16 H N 0.824 119.925 119.070 0.051 0.000 2.652 16 H HA 0.418 4.974 4.556 -0.000 0.000 0.274 16 H C 1.394 176.755 175.328 0.055 0.000 1.021 16 H CA -0.105 55.972 56.048 0.048 0.000 1.187 16 H CB -0.074 29.724 29.762 0.062 0.000 1.505 16 H HN 0.511 nan 8.280 nan 0.000 0.530 17 G N 0.118 109.001 108.800 0.139 0.000 2.614 17 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.239 17 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.239 17 G C 0.699 175.690 174.900 0.152 0.000 1.240 17 G CA -0.436 44.754 45.100 0.149 0.000 0.842 17 G HN 0.308 nan 8.290 nan 0.000 0.584 18 F N 0.836 120.817 119.950 0.051 0.000 2.216 18 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 18 F C 2.655 178.474 175.800 0.031 0.000 1.085 18 F CA 1.222 59.246 58.000 0.040 0.000 1.326 18 F CB 0.243 39.264 39.000 0.035 0.000 1.027 18 F HN 0.281 nan 8.300 nan 0.000 0.497 19 R N 0.776 121.455 120.500 0.298 0.000 2.075 19 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 19 R C 2.405 178.735 176.300 0.049 0.000 1.126 19 R CA 1.315 57.530 56.100 0.192 0.000 0.963 19 R CB -1.484 28.905 30.300 0.150 0.000 0.858 19 R HN 0.418 nan 8.270 nan 0.000 0.435 20 A N 1.031 123.869 122.820 0.030 0.000 1.898 20 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 20 A C 2.144 179.697 177.584 -0.052 0.000 1.181 20 A CA 0.932 52.963 52.037 -0.010 0.000 0.620 20 A CB -0.262 18.734 19.000 -0.007 0.000 0.819 20 A HN 0.093 nan 8.150 nan 0.000 0.442 21 R N -0.810 119.636 120.500 -0.089 0.000 2.091 21 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 21 R C 1.936 178.125 176.300 -0.185 0.000 1.136 21 R CA 1.352 57.369 56.100 -0.138 0.000 0.959 21 R CB -0.579 29.607 30.300 -0.191 0.000 0.856 21 R HN 0.471 nan 8.270 nan 0.000 0.437 22 M N -0.200 119.244 119.600 -0.260 0.000 2.394 22 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 22 M C 2.074 178.316 176.300 -0.098 0.000 1.073 22 M CA 0.890 56.058 55.300 -0.219 0.000 1.111 22 M CB -0.636 31.817 32.600 -0.246 0.000 1.401 22 M HN 0.092 nan 8.290 nan 0.000 0.448 23 R N -0.185 120.275 120.500 -0.067 0.000 2.092 23 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 23 R C 0.771 177.051 176.300 -0.033 0.000 1.119 23 R CA 1.064 57.143 56.100 -0.034 0.000 0.970 23 R CB 0.086 30.374 30.300 -0.021 0.000 0.864 23 R HN 0.244 nan 8.270 nan 0.000 0.440 24 T N -0.055 114.474 114.554 -0.041 0.000 2.902 24 T HA 0.285 4.635 4.350 -0.000 0.000 0.283 24 T C -1.908 172.771 174.700 -0.036 0.000 1.009 24 T CA -2.446 59.635 62.100 -0.032 0.000 1.051 24 T CB 1.758 70.609 68.868 -0.028 0.000 0.999 24 T HN -0.001 nan 8.240 nan 0.000 0.474 25 P HA 0.037 nan 4.420 nan 0.000 0.218 25 P C 1.512 178.798 177.300 -0.024 0.000 1.149 25 P CA 1.091 64.177 63.100 -0.023 0.000 0.817 25 P CB -0.250 31.441 31.700 -0.015 0.000 0.785 26 G N 0.294 109.081 108.800 -0.021 0.000 2.402 26 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 26 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 26 G C 1.868 176.754 174.900 -0.024 0.000 1.162 26 G CA 0.860 45.950 45.100 -0.018 0.000 0.777 26 G HN 0.373 nan 8.290 nan 0.000 0.539 27 G N 0.422 109.201 108.800 -0.035 0.000 2.408 27 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 27 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 27 G C 1.927 176.783 174.900 -0.073 0.000 1.150 27 G CA 0.566 45.636 45.100 -0.050 0.000 0.776 27 G HN 0.411 nan 8.290 nan 0.000 0.542 28 R N 0.118 120.574 120.500 -0.073 0.000 2.081 28 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 28 R C 2.542 178.810 176.300 -0.053 0.000 1.131 28 R CA 0.931 56.982 56.100 -0.081 0.000 0.960 28 R CB -0.206 30.057 30.300 -0.062 0.000 0.856 28 R HN 0.110 nan 8.270 nan 0.000 0.436 29 K N 0.706 121.085 120.400 -0.035 0.000 2.074 29 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 29 K C 2.133 178.721 176.600 -0.019 0.000 1.048 29 K CA 1.198 57.472 56.287 -0.021 0.000 0.926 29 K CB -0.429 32.062 32.500 -0.015 0.000 0.713 29 K HN 0.058 nan 8.250 nan 0.000 0.444 30 V N 1.941 121.841 119.914 -0.023 0.000 2.332 30 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 30 V C 2.479 178.564 176.094 -0.015 0.000 1.055 30 V CA 1.363 63.654 62.300 -0.016 0.000 1.038 30 V CB -0.449 31.366 31.823 -0.014 0.000 0.651 30 V HN 0.170 nan 8.190 nan 0.000 0.450 31 L N 0.198 121.400 121.223 -0.036 0.000 1.989 31 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 31 L C 2.464 179.336 176.870 0.003 0.000 1.071 31 L CA 2.399 57.224 54.840 -0.025 0.000 0.749 31 L CB -1.499 40.513 42.059 -0.078 0.000 0.890 31 L HN 0.447 nan 8.230 nan 0.000 0.431 32 K N -0.113 120.284 120.400 -0.004 0.000 2.044 32 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 32 K C 2.248 178.856 176.600 0.013 0.000 1.049 32 K CA 1.591 57.882 56.287 0.008 0.000 0.927 32 K CB -0.000 32.501 32.500 0.002 0.000 0.713 32 K HN 0.191 nan 8.250 nan 0.000 0.443 33 R N -0.063 120.441 120.500 0.007 0.000 2.070 33 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 33 R C 2.509 178.819 176.300 0.017 0.000 1.138 33 R CA 1.365 57.470 56.100 0.009 0.000 0.936 33 R CB -0.320 29.982 30.300 0.003 0.000 0.839 33 R HN 0.124 nan 8.270 nan 0.000 0.429 34 R N 0.741 121.253 120.500 0.020 0.000 2.112 34 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 34 R C 2.180 178.510 176.300 0.049 0.000 1.137 34 R CA 1.537 57.657 56.100 0.033 0.000 0.944 34 R CB -0.690 29.633 30.300 0.039 0.000 0.857 34 R HN 0.292 nan 8.270 nan 0.000 0.435 35 R N 0.305 120.836 120.500 0.052 0.000 2.066 35 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 35 R C 2.392 178.724 176.300 0.052 0.000 1.131 35 R CA 1.635 57.772 56.100 0.061 0.000 0.955 35 R CB -0.208 30.127 30.300 0.059 0.000 0.851 35 R HN 0.374 nan 8.270 nan 0.000 0.432 36 Q N 0.812 120.634 119.800 0.038 0.000 2.084 36 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 36 Q C 1.986 178.005 176.000 0.033 0.000 0.978 36 Q CA 1.615 57.437 55.803 0.032 0.000 0.844 36 Q CB 0.031 28.782 28.738 0.022 0.000 0.898 36 Q HN 0.126 nan 8.270 nan 0.000 0.426 37 K N -0.827 119.591 120.400 0.030 0.000 2.147 37 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 37 K C 0.609 177.234 176.600 0.041 0.000 1.049 37 K CA 1.229 57.531 56.287 0.024 0.000 0.936 37 K CB -0.067 32.440 32.500 0.011 0.000 0.722 37 K HN 0.464 nan 8.250 nan 0.000 0.446 38 G N 1.342 110.182 108.800 0.067 0.000 2.141 38 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.195 38 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.195 38 G C -0.569 174.430 174.900 0.165 0.000 1.012 38 G CA -0.377 44.792 45.100 0.116 0.000 0.696 38 G HN 0.107 nan 8.290 nan 0.000 0.508 39 R N -0.823 119.747 120.500 0.118 0.000 2.640 39 R HA 0.143 4.483 4.340 -0.000 0.000 0.270 39 R C 1.098 177.576 176.300 0.296 0.000 1.024 39 R CA -0.456 55.715 56.100 0.119 0.000 1.085 39 R CB 0.157 30.499 30.300 0.071 0.000 0.963 39 R HN 0.345 nan 8.270 nan 0.000 0.426 40 W N 1.685 122.990 121.300 0.008 0.000 2.584 40 W HA 0.039 4.699 4.660 -0.000 0.000 0.264 40 W C 0.387 176.915 176.519 0.015 0.000 1.264 40 W CA 0.278 57.628 57.345 0.009 0.000 1.306 40 W CB 0.016 29.479 29.460 0.004 0.000 1.110 40 W HN 0.218 nan 8.180 nan 0.000 0.606 41 R N 0.661 121.298 120.500 0.229 0.000 2.472 41 R HA 0.227 4.567 4.340 -0.000 0.000 0.294 41 R C 0.864 177.235 176.300 0.119 0.000 1.243 41 R CA -0.310 55.879 56.100 0.149 0.000 1.023 41 R CB 0.741 31.113 30.300 0.121 0.000 1.157 41 R HN -0.089 nan 8.270 nan 0.000 0.530 42 L N 0.608 121.911 121.223 0.133 0.000 2.549 42 L HA -0.048 4.292 4.340 -0.000 0.000 0.230 42 L C 0.730 177.677 176.870 0.128 0.000 1.162 42 L CA 1.188 56.108 54.840 0.133 0.000 0.834 42 L CB -0.213 41.957 42.059 0.184 0.000 0.947 42 L HN 0.550 nan 8.230 nan 0.000 0.452 43 T N -1.837 112.792 114.554 0.125 0.000 2.977 43 T HA 0.341 4.691 4.350 -0.000 0.000 0.345 43 T C -2.650 172.107 174.700 0.094 0.000 1.562 43 T CA -1.038 61.133 62.100 0.119 0.000 1.090 43 T CB 1.624 70.603 68.868 0.184 0.000 1.383 43 T HN -0.284 nan 8.240 nan 0.000 0.484 44 P HA 0.424 nan 4.420 nan 0.000 0.266 44 P C -0.908 176.438 177.300 0.078 0.000 1.193 44 P CA -0.206 62.926 63.100 0.054 0.000 0.770 44 P CB 0.252 31.978 31.700 0.043 0.000 0.836 45 A N 2.084 124.944 122.820 0.066 0.000 2.286 45 A HA 0.583 4.903 4.320 -0.000 0.000 0.286 45 A C -0.668 176.962 177.584 0.076 0.000 1.097 45 A CA -0.290 51.787 52.037 0.067 0.000 0.821 45 A CB 0.603 19.637 19.000 0.057 0.000 1.076 45 A HN 0.361 nan 8.150 nan 0.000 0.490 46 V N 2.439 122.394 119.914 0.068 0.000 2.624 46 V HA 0.284 4.404 4.120 -0.000 0.000 0.294 46 V C -0.253 175.872 176.094 0.051 0.000 1.077 46 V CA -0.471 61.870 62.300 0.069 0.000 0.905 46 V CB 1.535 33.404 31.823 0.077 0.000 1.025 46 V HN 0.919 nan 8.190 nan 0.000 0.440 47 R N 3.834 124.362 120.500 0.047 0.000 3.171 47 R HA 0.622 4.962 4.340 -0.000 0.000 0.241 47 R C -0.194 176.124 176.300 0.030 0.000 1.421 47 R CA -0.184 55.937 56.100 0.035 0.000 1.444 47 R CB 0.612 30.932 30.300 0.033 0.000 1.247 47 R HN 0.695 nan 8.270 nan 0.000 0.636 48 K N 0.000 120.416 120.400 0.027 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.300 56.287 0.021 0.000 0.838 48 K CB 0.000 32.513 32.500 0.021 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543