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 1vsa_1_Z 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 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 3.053 123.462 120.400 0.015 0.000 3.858 2 K HA -0.187 4.133 4.320 -0.000 0.000 0.243 2 K C 0.382 177.000 176.600 0.029 0.000 0.990 2 K CA 0.815 57.113 56.287 0.019 0.000 1.078 2 K CB -0.941 31.558 32.500 -0.001 0.000 1.735 2 K HN 0.810 nan 8.250 nan 0.000 0.433 3 R N 0.688 121.215 120.500 0.045 0.000 2.317 3 R HA -0.284 4.056 4.340 -0.000 0.000 0.222 3 R C 1.674 178.010 176.300 0.060 0.000 1.087 3 R CA 3.133 59.265 56.100 0.053 0.000 0.840 3 R CB -0.968 29.372 30.300 0.066 0.000 0.874 3 R HN 0.888 nan 8.270 nan 0.000 0.418 4 T N -5.947 108.666 114.554 0.098 0.000 3.336 4 T HA 0.003 4.353 4.350 -0.000 0.000 0.273 4 T C 0.260 175.051 174.700 0.152 0.000 0.932 4 T CA -0.492 61.674 62.100 0.109 0.000 0.995 4 T CB -0.189 68.752 68.868 0.122 0.000 1.213 4 T HN 0.460 nan 8.240 nan 0.000 0.502 5 W N 3.840 125.147 121.300 0.011 0.000 2.419 5 W HA 0.460 5.120 4.660 0.000 0.000 0.312 5 W C -1.234 175.294 176.519 0.014 0.000 1.323 5 W CA -0.242 57.111 57.345 0.014 0.000 1.293 5 W CB 0.594 30.062 29.460 0.013 0.000 1.324 5 W HN 0.174 nan 8.180 nan 0.000 0.512 6 Q N 7.341 126.622 119.800 -0.864 0.000 2.454 6 Q HA 0.224 4.564 4.340 -0.000 0.000 0.255 6 Q C -2.063 173.338 176.000 -0.997 0.000 1.034 6 Q CA -2.015 53.343 55.803 -0.742 0.000 0.736 6 Q CB 1.063 29.582 28.738 -0.365 0.000 1.210 6 Q HN 0.338 nan 8.270 nan 0.000 0.500 7 P HA -0.164 nan 4.420 nan 0.000 0.198 7 P C -0.440 176.703 177.300 -0.261 0.000 0.910 7 P CA 0.919 63.773 63.100 -0.410 0.000 1.202 7 P CB -0.191 31.455 31.700 -0.091 0.000 1.231 8 N N 2.222 120.753 118.700 -0.281 0.000 2.443 8 N HA 0.169 4.909 4.740 -0.000 0.000 0.269 8 N C 1.003 176.498 175.510 -0.024 0.000 0.985 8 N CA -0.794 52.170 53.050 -0.144 0.000 0.921 8 N CB 0.981 39.361 38.487 -0.179 0.000 1.195 8 N HN 0.032 nan 8.380 nan 0.000 0.492 9 R N 2.203 122.707 120.500 0.006 0.000 2.150 9 R HA -0.105 4.235 4.340 -0.000 0.000 0.197 9 R C 2.017 178.348 176.300 0.051 0.000 1.084 9 R CA 1.285 57.414 56.100 0.048 0.000 0.998 9 R CB -0.529 29.794 30.300 0.038 0.000 0.737 9 R HN 0.664 nan 8.270 nan 0.000 0.503 10 R N 1.534 122.054 120.500 0.034 0.000 2.227 10 R HA -0.304 4.036 4.340 -0.000 0.000 0.259 10 R C 2.107 178.425 176.300 0.030 0.000 1.139 10 R CA 2.396 58.516 56.100 0.032 0.000 0.969 10 R CB -0.647 29.663 30.300 0.017 0.000 0.903 10 R HN 0.084 nan 8.270 nan 0.000 0.452 11 K N 1.018 121.426 120.400 0.013 0.000 2.015 11 K HA -0.237 4.083 4.320 -0.000 0.000 0.220 11 K C 2.181 178.794 176.600 0.020 0.000 1.055 11 K CA 2.472 58.759 56.287 -0.000 0.000 0.951 11 K CB -0.589 31.895 32.500 -0.026 0.000 0.725 11 K HN 0.389 nan 8.250 nan 0.000 0.449 12 R N -0.365 120.191 120.500 0.094 0.000 2.115 12 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 12 R C 2.120 178.475 176.300 0.092 0.000 1.133 12 R CA 2.055 58.262 56.100 0.177 0.000 0.935 12 R CB -0.852 29.626 30.300 0.296 0.000 0.853 12 R HN 0.391 nan 8.270 nan 0.000 0.433 13 A N -0.008 122.870 122.820 0.095 0.000 2.204 13 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 13 A C 1.764 179.369 177.584 0.035 0.000 1.165 13 A CA 1.935 54.021 52.037 0.082 0.000 0.671 13 A CB -0.250 18.799 19.000 0.082 0.000 0.792 13 A HN 0.315 nan 8.150 nan 0.000 0.473 14 K N -1.633 118.758 120.400 -0.014 0.000 2.262 14 K HA 0.063 4.383 4.320 -0.000 0.000 0.200 14 K C 1.847 178.376 176.600 -0.118 0.000 1.058 14 K CA 1.397 57.656 56.287 -0.046 0.000 0.974 14 K CB -0.135 32.339 32.500 -0.043 0.000 0.910 14 K HN 0.422 nan 8.250 nan 0.000 0.484 15 T N -0.035 114.374 114.554 -0.241 0.000 3.055 15 T HA 0.035 4.385 4.350 -0.000 0.000 0.265 15 T C 0.723 174.962 174.700 -0.768 0.000 1.111 15 T CA 0.917 62.709 62.100 -0.514 0.000 1.118 15 T CB -0.071 68.379 68.868 -0.695 0.000 0.909 15 T HN 0.181 nan 8.240 nan 0.000 0.501 16 H N -0.316 118.777 119.070 0.038 0.000 2.129 16 H HA 0.286 4.842 4.556 -0.000 0.000 0.165 16 H C 1.574 176.922 175.328 0.033 0.000 0.928 16 H CA -0.222 55.844 56.048 0.030 0.000 0.904 16 H CB -0.696 29.093 29.762 0.044 0.000 0.940 16 H HN 0.370 nan 8.280 nan 0.000 0.394 17 G N 1.883 110.773 108.800 0.151 0.000 2.971 17 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.227 17 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.227 17 G C 0.875 175.858 174.900 0.139 0.000 1.214 17 G CA 0.577 45.767 45.100 0.150 0.000 0.854 17 G HN 0.133 nan 8.290 nan 0.000 0.566 18 F N 1.265 121.247 119.950 0.053 0.000 2.195 18 F HA -0.277 4.250 4.527 -0.000 0.000 0.302 18 F C 2.945 178.766 175.800 0.035 0.000 1.249 18 F CA 2.689 60.715 58.000 0.043 0.000 1.254 18 F CB -0.390 38.630 39.000 0.035 0.000 0.917 18 F HN 0.524 nan 8.300 nan 0.000 0.566 19 R N 0.068 120.623 120.500 0.091 0.000 2.096 19 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 19 R C 2.296 178.559 176.300 -0.062 0.000 1.139 19 R CA 1.387 57.474 56.100 -0.022 0.000 0.952 19 R CB -1.126 29.243 30.300 0.115 0.000 0.854 19 R HN 0.564 nan 8.270 nan 0.000 0.436 20 A N 1.465 124.281 122.820 -0.006 0.000 1.883 20 A HA -0.316 4.004 4.320 -0.000 0.000 0.226 20 A C 2.122 179.676 177.584 -0.049 0.000 1.512 20 A CA 2.192 54.217 52.037 -0.020 0.000 0.738 20 A CB -0.744 18.252 19.000 -0.007 0.000 0.848 20 A HN 0.307 nan 8.150 nan 0.000 0.477 21 R N -1.870 118.597 120.500 -0.056 0.000 2.075 21 R HA 0.047 4.387 4.340 -0.000 0.000 0.226 21 R C 1.956 178.197 176.300 -0.099 0.000 1.114 21 R CA 0.848 56.916 56.100 -0.053 0.000 0.972 21 R CB -0.414 29.883 30.300 -0.005 0.000 0.869 21 R HN 0.624 nan 8.270 nan 0.000 0.437 22 M N 1.707 121.192 119.600 -0.192 0.000 2.857 22 M HA -0.157 4.323 4.480 -0.000 0.000 0.228 22 M C -0.423 175.780 176.300 -0.163 0.000 0.972 22 M CA 1.300 56.429 55.300 -0.285 0.000 1.108 22 M CB -0.393 31.850 32.600 -0.596 0.000 1.360 22 M HN 0.016 nan 8.290 nan 0.000 0.566 23 R N -0.388 120.053 120.500 -0.098 0.000 2.638 23 R HA 0.220 4.560 4.340 -0.000 0.000 0.261 23 R C -0.606 175.670 176.300 -0.040 0.000 1.515 23 R CA -0.165 55.899 56.100 -0.059 0.000 1.623 23 R CB 0.951 31.224 30.300 -0.044 0.000 1.347 23 R HN 0.163 nan 8.270 nan 0.000 0.705 24 T N -1.441 113.091 114.554 -0.037 0.000 3.289 24 T HA 0.181 4.531 4.350 -0.000 0.000 0.370 24 T C -2.447 172.241 174.700 -0.020 0.000 1.546 24 T CA -1.189 60.897 62.100 -0.024 0.000 1.144 24 T CB 1.633 70.489 68.868 -0.019 0.000 1.379 24 T HN -0.018 nan 8.240 nan 0.000 0.478 25 P HA 0.083 nan 4.420 nan 0.000 0.220 25 P C 1.430 178.725 177.300 -0.008 0.000 1.148 25 P CA 1.430 64.524 63.100 -0.011 0.000 0.803 25 P CB -0.189 31.507 31.700 -0.007 0.000 0.782 26 G N 0.223 109.019 108.800 -0.007 0.000 2.417 26 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.212 26 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.212 26 G C 1.876 176.774 174.900 -0.003 0.000 1.187 26 G CA 0.761 45.859 45.100 -0.003 0.000 0.804 26 G HN 0.325 nan 8.290 nan 0.000 0.534 27 G N 0.743 109.541 108.800 -0.004 0.000 2.421 27 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 27 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 27 G C 1.851 176.743 174.900 -0.014 0.000 1.171 27 G CA 0.611 45.710 45.100 -0.002 0.000 0.775 27 G HN 0.432 nan 8.290 nan 0.000 0.543 28 R N -0.010 120.475 120.500 -0.026 0.000 2.328 28 R HA 0.099 4.439 4.340 -0.000 0.000 0.207 28 R C 2.245 178.534 176.300 -0.019 0.000 1.056 28 R CA 0.306 56.386 56.100 -0.034 0.000 1.016 28 R CB 0.021 30.297 30.300 -0.040 0.000 0.872 28 R HN 0.106 nan 8.270 nan 0.000 0.471 29 K N 0.732 121.125 120.400 -0.012 0.000 2.031 29 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 29 K C 1.932 178.528 176.600 -0.006 0.000 1.049 29 K CA 0.952 57.235 56.287 -0.007 0.000 0.939 29 K CB -0.229 32.268 32.500 -0.004 0.000 0.717 29 K HN 0.010 nan 8.250 nan 0.000 0.438 30 V N 2.644 122.555 119.914 -0.005 0.000 2.324 30 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 30 V C 2.518 178.609 176.094 -0.005 0.000 1.060 30 V CA 1.358 63.654 62.300 -0.005 0.000 1.042 30 V CB -0.448 31.373 31.823 -0.003 0.000 0.650 30 V HN 0.219 nan 8.190 nan 0.000 0.450 31 L N -0.125 121.092 121.223 -0.009 0.000 1.952 31 L HA -0.340 4.000 4.340 -0.000 0.000 0.231 31 L C 2.506 179.379 176.870 0.004 0.000 1.088 31 L CA 2.672 57.508 54.840 -0.008 0.000 0.802 31 L CB -1.307 40.738 42.059 -0.025 0.000 0.903 31 L HN 0.320 nan 8.230 nan 0.000 0.439 32 K N -0.436 119.966 120.400 0.003 0.000 2.144 32 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 32 K C 2.173 178.779 176.600 0.010 0.000 1.047 32 K CA 1.504 57.796 56.287 0.009 0.000 0.927 32 K CB 0.045 32.548 32.500 0.006 0.000 0.716 32 K HN 0.307 nan 8.250 nan 0.000 0.454 33 R N 0.126 120.628 120.500 0.004 0.000 2.147 33 R HA -0.144 4.196 4.340 -0.000 0.000 0.225 33 R C 2.321 178.624 176.300 0.005 0.000 1.120 33 R CA 1.563 57.664 56.100 0.002 0.000 0.891 33 R CB -0.681 29.617 30.300 -0.004 0.000 0.822 33 R HN 0.231 nan 8.270 nan 0.000 0.433 34 R N 0.841 121.343 120.500 0.004 0.000 2.119 34 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 34 R C 2.444 178.760 176.300 0.028 0.000 1.146 34 R CA 1.797 57.902 56.100 0.009 0.000 0.962 34 R CB -0.702 29.604 30.300 0.011 0.000 0.863 34 R HN 0.370 nan 8.270 nan 0.000 0.442 35 R N 1.443 121.963 120.500 0.033 0.000 2.088 35 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 35 R C 1.727 178.054 176.300 0.045 0.000 1.136 35 R CA 1.869 57.997 56.100 0.046 0.000 0.926 35 R CB -0.175 30.149 30.300 0.040 0.000 0.837 35 R HN 0.302 nan 8.270 nan 0.000 0.429 36 Q N -0.140 119.679 119.800 0.032 0.000 2.322 36 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 36 Q C 1.386 177.401 176.000 0.025 0.000 0.923 36 Q CA 0.196 56.016 55.803 0.029 0.000 0.949 36 Q CB 0.528 29.278 28.738 0.021 0.000 1.039 36 Q HN 0.365 nan 8.270 nan 0.000 0.496 37 K N -0.053 120.361 120.400 0.023 0.000 2.044 37 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 37 K C 1.173 177.784 176.600 0.019 0.000 1.045 37 K CA 1.517 57.811 56.287 0.012 0.000 0.951 37 K CB 0.223 32.723 32.500 0.001 0.000 0.738 37 K HN 0.258 nan 8.250 nan 0.000 0.443 38 G N 0.028 108.851 108.800 0.037 0.000 2.672 38 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.197 38 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.197 38 G C -0.569 174.373 174.900 0.069 0.000 0.995 38 G CA -0.534 44.602 45.100 0.060 0.000 0.754 38 G HN 0.078 nan 8.290 nan 0.000 0.505 39 R N 0.357 120.866 120.500 0.016 0.000 2.694 39 R HA 0.477 4.817 4.340 -0.000 0.000 0.268 39 R C 1.143 177.531 176.300 0.147 0.000 1.061 39 R CA -0.493 55.582 56.100 -0.042 0.000 1.133 39 R CB 0.051 30.317 30.300 -0.057 0.000 1.020 39 R HN 0.336 nan 8.270 nan 0.000 0.475 40 W N 1.287 122.589 121.300 0.003 0.000 2.488 40 W HA 0.130 4.790 4.660 -0.000 0.000 0.304 40 W C 0.442 176.969 176.519 0.014 0.000 1.175 40 W CA 0.205 57.554 57.345 0.007 0.000 1.365 40 W CB -0.410 29.052 29.460 0.003 0.000 1.131 40 W HN 0.281 nan 8.180 nan 0.000 0.520 41 R N 2.296 122.926 120.500 0.217 0.000 3.641 41 R HA 0.075 4.415 4.340 -0.000 0.000 0.189 41 R C 1.478 177.831 176.300 0.090 0.000 1.706 41 R CA -0.216 55.961 56.100 0.128 0.000 1.311 41 R CB -0.592 29.749 30.300 0.068 0.000 1.330 41 R HN 0.190 nan 8.270 nan 0.000 0.727 42 L N -0.115 121.177 121.223 0.115 0.000 1.997 42 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 42 L C 1.090 178.004 176.870 0.074 0.000 1.074 42 L CA 1.541 56.439 54.840 0.096 0.000 0.763 42 L CB -0.155 41.979 42.059 0.125 0.000 0.890 42 L HN 0.366 nan 8.230 nan 0.000 0.434 43 T N -1.778 112.838 114.554 0.103 0.000 3.435 43 T HA 0.271 4.621 4.350 -0.000 0.000 0.344 43 T C -2.546 172.229 174.700 0.126 0.000 1.211 43 T CA -1.074 61.082 62.100 0.092 0.000 1.104 43 T CB 1.415 70.333 68.868 0.082 0.000 1.196 43 T HN -0.214 nan 8.240 nan 0.000 0.471 44 P HA -0.004 nan 4.420 nan 0.000 0.158 44 P C -0.201 177.175 177.300 0.126 0.000 0.792 44 P CA 0.462 63.621 63.100 0.098 0.000 1.125 44 P CB -0.593 31.176 31.700 0.114 0.000 1.321 45 A N 2.606 125.492 122.820 0.111 0.000 2.492 45 A HA 0.371 4.691 4.320 -0.000 0.000 0.236 45 A C 0.311 177.947 177.584 0.087 0.000 1.078 45 A CA 0.186 52.282 52.037 0.099 0.000 0.773 45 A CB 0.479 19.521 19.000 0.071 0.000 1.023 45 A HN 0.317 nan 8.150 nan 0.000 0.504 46 V N 1.460 121.419 119.914 0.075 0.000 3.114 46 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 46 V C 0.138 176.262 176.094 0.049 0.000 1.168 46 V CA -0.707 61.636 62.300 0.071 0.000 1.015 46 V CB 1.855 33.730 31.823 0.086 0.000 1.050 46 V HN 1.264 nan 8.190 nan 0.000 0.433 47 R N 2.091 122.620 120.500 0.049 0.000 3.121 47 R HA 0.900 5.240 4.340 -0.000 0.000 0.242 47 R C -1.391 174.931 176.300 0.037 0.000 1.402 47 R CA -0.801 55.320 56.100 0.036 0.000 1.042 47 R CB 2.268 32.587 30.300 0.033 0.000 1.410 47 R HN 0.793 nan 8.270 nan 0.000 0.494 48 K N 0.000 120.417 120.400 0.029 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.303 56.287 0.026 0.000 0.838 48 K CB 0.000 32.516 32.500 0.026 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543