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 1vsp_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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 5.069 125.482 120.400 0.022 0.000 2.351 2 K HA 0.186 4.506 4.320 -0.000 0.000 0.287 2 K C 0.357 176.983 176.600 0.042 0.000 1.068 2 K CA -0.109 56.196 56.287 0.030 0.000 0.998 2 K CB 0.600 33.112 32.500 0.021 0.000 0.968 2 K HN 0.821 nan 8.250 nan 0.000 0.464 3 R N 1.351 121.883 120.500 0.054 0.000 2.292 3 R HA -0.230 4.110 4.340 -0.000 0.000 0.216 3 R C 1.625 177.970 176.300 0.074 0.000 1.071 3 R CA 2.904 59.040 56.100 0.060 0.000 0.838 3 R CB -0.574 29.766 30.300 0.066 0.000 0.800 3 R HN 0.921 nan 8.270 nan 0.000 0.434 4 T N -5.435 109.188 114.554 0.115 0.000 3.525 4 T HA -0.024 4.326 4.350 -0.000 0.000 0.286 4 T C 0.393 175.236 174.700 0.239 0.000 0.944 4 T CA -0.546 61.636 62.100 0.137 0.000 1.063 4 T CB -0.539 68.395 68.868 0.110 0.000 1.179 4 T HN 0.438 nan 8.240 nan 0.000 0.493 5 W N 2.862 124.166 121.300 0.007 0.000 2.317 5 W HA 0.331 4.991 4.660 0.000 0.000 0.350 5 W C -0.762 175.764 176.519 0.012 0.000 1.258 5 W CA -0.054 57.296 57.345 0.008 0.000 1.336 5 W CB 0.440 29.902 29.460 0.004 0.000 1.201 5 W HN 0.273 nan 8.180 nan 0.000 0.599 6 Q N 4.497 124.067 119.800 -0.383 0.000 2.271 6 Q HA 0.240 4.580 4.340 -0.000 0.000 0.268 6 Q C -2.270 173.227 176.000 -0.838 0.000 1.021 6 Q CA -1.599 53.895 55.803 -0.515 0.000 0.802 6 Q CB 1.901 30.551 28.738 -0.146 0.000 1.282 6 Q HN 0.332 nan 8.270 nan 0.000 0.431 7 P HA 0.365 nan 4.420 nan 0.000 0.238 7 P C -0.773 176.398 177.300 -0.215 0.000 1.758 7 P CA -0.310 62.564 63.100 -0.378 0.000 1.142 7 P CB 0.380 31.908 31.700 -0.286 0.000 1.722 8 N N 2.685 121.277 118.700 -0.180 0.000 2.701 8 N HA 0.121 4.861 4.740 -0.000 0.000 0.258 8 N C 0.877 176.353 175.510 -0.055 0.000 1.262 8 N CA -0.285 52.708 53.050 -0.095 0.000 0.780 8 N CB 1.259 39.701 38.487 -0.074 0.000 1.380 8 N HN 0.048 nan 8.380 nan 0.000 0.548 9 R N 0.746 121.221 120.500 -0.042 0.000 2.096 9 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 9 R C 1.827 178.129 176.300 0.003 0.000 1.127 9 R CA 1.352 57.445 56.100 -0.012 0.000 0.968 9 R CB 0.086 30.381 30.300 -0.010 0.000 0.861 9 R HN 0.381 nan 8.270 nan 0.000 0.440 10 R N 1.866 122.362 120.500 -0.006 0.000 2.097 10 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 10 R C 2.014 178.314 176.300 0.000 0.000 1.135 10 R CA 2.172 58.271 56.100 -0.002 0.000 0.934 10 R CB -0.379 29.915 30.300 -0.009 0.000 0.846 10 R HN -0.066 nan 8.270 nan 0.000 0.431 11 K N 0.536 120.933 120.400 -0.005 0.000 1.965 11 K HA -0.092 4.228 4.320 -0.000 0.000 0.214 11 K C 2.199 178.803 176.600 0.007 0.000 1.046 11 K CA 2.182 58.464 56.287 -0.009 0.000 0.944 11 K CB -0.696 31.801 32.500 -0.006 0.000 0.726 11 K HN 0.244 nan 8.250 nan 0.000 0.441 12 R N -0.124 120.411 120.500 0.058 0.000 2.134 12 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 12 R C 2.109 178.474 176.300 0.108 0.000 1.143 12 R CA 1.927 58.110 56.100 0.138 0.000 0.957 12 R CB -0.714 29.682 30.300 0.160 0.000 0.867 12 R HN 0.389 nan 8.270 nan 0.000 0.441 13 A N 0.577 123.440 122.820 0.073 0.000 1.948 13 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 13 A C 2.014 179.627 177.584 0.048 0.000 1.177 13 A CA 1.881 53.961 52.037 0.071 0.000 0.636 13 A CB -0.278 18.755 19.000 0.055 0.000 0.815 13 A HN 0.222 nan 8.150 nan 0.000 0.449 14 K N -0.842 119.564 120.400 0.010 0.000 2.067 14 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 14 K C 1.349 177.916 176.600 -0.054 0.000 1.048 14 K CA 1.705 57.982 56.287 -0.017 0.000 0.954 14 K CB -0.092 32.391 32.500 -0.028 0.000 0.737 14 K HN 0.571 nan 8.250 nan 0.000 0.444 15 T N -1.793 112.682 114.554 -0.131 0.000 3.182 15 T HA 0.253 4.603 4.350 -0.000 0.000 0.277 15 T C 0.088 174.568 174.700 -0.368 0.000 1.013 15 T CA -0.386 61.567 62.100 -0.244 0.000 0.900 15 T CB 0.140 68.816 68.868 -0.319 0.000 1.098 15 T HN 0.072 nan 8.240 nan 0.000 0.543 16 H N -0.315 118.771 119.070 0.028 0.000 3.861 16 H HA 0.324 4.880 4.556 0.000 0.000 0.266 16 H C 1.033 176.387 175.328 0.043 0.000 1.134 16 H CA -0.511 55.557 56.048 0.034 0.000 1.195 16 H CB 0.208 30.003 29.762 0.055 0.000 1.552 16 H HN 0.453 nan 8.280 nan 0.000 0.840 17 G N -0.108 108.779 108.800 0.144 0.000 2.425 17 G HA2 0.312 4.272 3.960 -0.000 0.000 0.302 17 G HA3 0.312 4.272 3.960 -0.000 0.000 0.302 17 G C 0.691 175.669 174.900 0.131 0.000 1.159 17 G CA -0.410 44.776 45.100 0.144 0.000 0.865 17 G HN 0.052 nan 8.290 nan 0.000 0.515 18 F N 1.204 121.186 119.950 0.054 0.000 2.239 18 F HA -0.306 4.221 4.527 -0.000 0.000 0.305 18 F C 2.873 178.693 175.800 0.034 0.000 1.289 18 F CA 2.620 60.646 58.000 0.043 0.000 1.259 18 F CB -0.081 38.941 39.000 0.037 0.000 0.907 18 F HN 0.507 nan 8.300 nan 0.000 0.579 19 R N 0.051 120.760 120.500 0.349 0.000 2.113 19 R HA -0.264 4.076 4.340 -0.000 0.000 0.244 19 R C 2.275 178.594 176.300 0.031 0.000 1.142 19 R CA 1.665 57.875 56.100 0.184 0.000 0.953 19 R CB -0.943 29.493 30.300 0.227 0.000 0.860 19 R HN 0.577 nan 8.270 nan 0.000 0.438 20 A N 1.046 123.895 122.820 0.049 0.000 1.869 20 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 20 A C 2.162 179.731 177.584 -0.025 0.000 1.203 20 A CA 1.691 53.736 52.037 0.013 0.000 0.638 20 A CB -0.651 18.361 19.000 0.021 0.000 0.831 20 A HN 0.252 nan 8.150 nan 0.000 0.450 21 R N -1.104 119.370 120.500 -0.043 0.000 2.091 21 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 21 R C 2.095 178.331 176.300 -0.108 0.000 1.136 21 R CA 1.423 57.485 56.100 -0.064 0.000 0.959 21 R CB -0.759 29.505 30.300 -0.060 0.000 0.856 21 R HN 0.741 nan 8.270 nan 0.000 0.437 22 M N 1.338 120.826 119.600 -0.187 0.000 2.772 22 M HA -0.163 4.317 4.480 -0.000 0.000 0.247 22 M C -0.451 175.798 176.300 -0.085 0.000 1.045 22 M CA 1.331 56.517 55.300 -0.190 0.000 1.061 22 M CB -0.032 32.424 32.600 -0.240 0.000 1.380 22 M HN -0.102 nan 8.290 nan 0.000 0.544 23 R N 0.029 120.493 120.500 -0.060 0.000 2.629 23 R HA 0.288 4.628 4.340 -0.000 0.000 0.277 23 R C -0.785 175.499 176.300 -0.027 0.000 1.637 23 R CA -0.217 55.863 56.100 -0.032 0.000 1.663 23 R CB 1.065 31.353 30.300 -0.019 0.000 1.228 23 R HN 0.096 nan 8.270 nan 0.000 0.632 24 T N -0.502 114.036 114.554 -0.027 0.000 3.343 24 T HA 0.163 4.513 4.350 -0.000 0.000 0.383 24 T C -2.379 172.311 174.700 -0.017 0.000 1.615 24 T CA -1.148 60.940 62.100 -0.019 0.000 1.153 24 T CB 1.505 70.363 68.868 -0.017 0.000 1.434 24 T HN 0.071 nan 8.240 nan 0.000 0.476 25 P HA 0.090 nan 4.420 nan 0.000 0.216 25 P C 1.495 178.790 177.300 -0.009 0.000 1.153 25 P CA 1.592 64.686 63.100 -0.010 0.000 0.844 25 P CB -0.238 31.458 31.700 -0.007 0.000 0.787 26 G N -0.114 108.681 108.800 -0.007 0.000 2.394 26 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.215 26 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.215 26 G C 1.812 176.709 174.900 -0.006 0.000 1.165 26 G CA 0.840 45.937 45.100 -0.005 0.000 0.784 26 G HN 0.401 nan 8.290 nan 0.000 0.535 27 G N 0.114 108.909 108.800 -0.009 0.000 2.492 27 G HA2 0.001 3.961 3.960 -0.000 0.000 0.214 27 G HA3 0.001 3.961 3.960 -0.000 0.000 0.214 27 G C 1.899 176.783 174.900 -0.027 0.000 1.147 27 G CA 0.245 45.339 45.100 -0.010 0.000 0.809 27 G HN 0.387 nan 8.290 nan 0.000 0.533 28 R N 0.563 121.042 120.500 -0.034 0.000 2.073 28 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 28 R C 2.505 178.785 176.300 -0.033 0.000 1.120 28 R CA 1.309 57.381 56.100 -0.047 0.000 0.967 28 R CB -0.276 29.997 30.300 -0.045 0.000 0.862 28 R HN 0.366 nan 8.270 nan 0.000 0.436 29 K N 1.183 121.570 120.400 -0.021 0.000 2.152 29 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 29 K C 1.806 178.399 176.600 -0.012 0.000 1.048 29 K CA 1.479 57.758 56.287 -0.014 0.000 0.933 29 K CB -0.080 32.415 32.500 -0.009 0.000 0.721 29 K HN 0.021 nan 8.250 nan 0.000 0.447 30 V N 2.171 122.077 119.914 -0.013 0.000 2.358 30 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 30 V C 2.383 178.469 176.094 -0.013 0.000 1.047 30 V CA 1.420 63.715 62.300 -0.010 0.000 1.035 30 V CB -0.411 31.408 31.823 -0.006 0.000 0.658 30 V HN 0.473 nan 8.190 nan 0.000 0.452 31 L N 0.285 121.493 121.223 -0.025 0.000 2.127 31 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 31 L C 2.349 179.212 176.870 -0.013 0.000 1.089 31 L CA 2.095 56.918 54.840 -0.029 0.000 0.757 31 L CB -0.857 41.163 42.059 -0.066 0.000 0.899 31 L HN 0.369 nan 8.230 nan 0.000 0.434 32 K N -0.167 120.226 120.400 -0.012 0.000 2.097 32 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 32 K C 2.203 178.804 176.600 0.001 0.000 1.049 32 K CA 1.346 57.631 56.287 -0.004 0.000 0.933 32 K CB -0.099 32.398 32.500 -0.005 0.000 0.717 32 K HN 0.287 nan 8.250 nan 0.000 0.442 33 R N 0.833 121.333 120.500 -0.000 0.000 2.113 33 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 33 R C 2.204 178.510 176.300 0.009 0.000 1.142 33 R CA 1.841 57.943 56.100 0.003 0.000 0.953 33 R CB -0.098 30.203 30.300 0.001 0.000 0.860 33 R HN 0.141 nan 8.270 nan 0.000 0.438 34 R N -0.344 120.162 120.500 0.010 0.000 2.062 34 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 34 R C 2.590 178.908 176.300 0.029 0.000 1.136 34 R CA 1.679 57.793 56.100 0.022 0.000 0.948 34 R CB -0.192 30.122 30.300 0.024 0.000 0.845 34 R HN 0.235 nan 8.270 nan 0.000 0.430 35 R N 0.422 120.936 120.500 0.023 0.000 2.081 35 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 35 R C 2.363 178.674 176.300 0.018 0.000 1.131 35 R CA 1.620 57.735 56.100 0.024 0.000 0.960 35 R CB -0.138 30.174 30.300 0.019 0.000 0.856 35 R HN 0.327 nan 8.270 nan 0.000 0.436 36 Q N 0.208 120.016 119.800 0.014 0.000 2.152 36 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 36 Q C 1.857 177.866 176.000 0.015 0.000 0.985 36 Q CA 1.753 57.562 55.803 0.011 0.000 0.863 36 Q CB 0.050 28.793 28.738 0.008 0.000 0.904 36 Q HN 0.291 nan 8.270 nan 0.000 0.422 37 K N -1.167 119.247 120.400 0.022 0.000 2.044 37 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 37 K C 0.906 177.530 176.600 0.041 0.000 1.049 37 K CA 0.828 57.133 56.287 0.030 0.000 0.945 37 K CB 0.207 32.727 32.500 0.034 0.000 0.724 37 K HN 0.307 nan 8.250 nan 0.000 0.440 38 G N 1.713 110.540 108.800 0.045 0.000 2.356 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.233 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.233 38 G C -0.886 174.077 174.900 0.105 0.000 1.105 38 G CA -0.559 44.570 45.100 0.048 0.000 0.861 38 G HN 0.036 nan 8.290 nan 0.000 0.493 39 R N -0.319 120.256 120.500 0.126 0.000 2.296 39 R HA 0.448 4.788 4.340 -0.000 0.000 0.323 39 R C 1.401 177.858 176.300 0.261 0.000 1.067 39 R CA -0.478 55.743 56.100 0.202 0.000 0.946 39 R CB -0.052 30.328 30.300 0.134 0.000 0.991 39 R HN 0.426 nan 8.270 nan 0.000 0.448 40 W N 2.355 123.668 121.300 0.022 0.000 2.269 40 W HA -0.316 4.344 4.660 -0.000 0.000 0.336 40 W C 1.273 177.813 176.519 0.036 0.000 1.333 40 W CA 1.679 59.038 57.345 0.025 0.000 1.299 40 W CB -0.344 29.127 29.460 0.018 0.000 1.126 40 W HN 0.492 nan 8.180 nan 0.000 0.474 41 R N -0.206 120.465 120.500 0.285 0.000 2.320 41 R HA 0.243 4.583 4.340 -0.000 0.000 0.211 41 R C 1.031 177.434 176.300 0.172 0.000 0.931 41 R CA 0.253 56.466 56.100 0.188 0.000 1.071 41 R CB -0.474 29.907 30.300 0.135 0.000 1.025 41 R HN 0.143 nan 8.270 nan 0.000 0.495 42 L N -1.252 120.070 121.223 0.165 0.000 6.593 42 L HA -0.371 3.969 4.340 -0.000 0.000 0.053 42 L C 0.650 177.591 176.870 0.118 0.000 1.816 42 L CA 1.640 56.567 54.840 0.144 0.000 1.701 42 L CB -1.463 40.714 42.059 0.197 0.000 2.696 42 L HN 0.158 nan 8.230 nan 0.000 1.037 43 T N 2.715 117.336 114.554 0.112 0.000 2.782 43 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 43 T C -2.354 172.429 174.700 0.137 0.000 0.944 43 T CA -1.214 60.929 62.100 0.073 0.000 1.001 43 T CB 0.052 68.909 68.868 -0.019 0.000 0.932 43 T HN 0.256 nan 8.240 nan 0.000 0.524 44 P HA -0.116 nan 4.420 nan 0.000 0.235 44 P C -0.349 177.059 177.300 0.179 0.000 1.053 44 P CA 0.382 63.559 63.100 0.129 0.000 0.833 44 P CB -0.325 31.434 31.700 0.097 0.000 0.737 45 A N 3.207 126.141 122.820 0.191 0.000 2.280 45 A HA 0.598 4.918 4.320 -0.000 0.000 0.268 45 A C 0.165 177.825 177.584 0.127 0.000 1.111 45 A CA -0.066 52.087 52.037 0.194 0.000 0.814 45 A CB 0.725 19.791 19.000 0.110 0.000 1.093 45 A HN 0.339 nan 8.150 nan 0.000 0.498 46 V N -0.631 119.343 119.914 0.100 0.000 3.206 46 V HA 0.644 4.764 4.120 -0.000 0.000 0.305 46 V C 0.022 176.138 176.094 0.038 0.000 1.257 46 V CA -0.606 61.737 62.300 0.072 0.000 1.057 46 V CB 2.044 33.919 31.823 0.086 0.000 1.075 46 V HN 1.261 nan 8.190 nan 0.000 0.443 47 R N 1.343 121.860 120.500 0.028 0.000 3.328 47 R HA 0.928 5.268 4.340 -0.000 0.000 0.232 47 R C -1.096 175.211 176.300 0.012 0.000 1.606 47 R CA -0.916 55.191 56.100 0.013 0.000 1.025 47 R CB 1.493 31.797 30.300 0.008 0.000 1.701 47 R HN 0.739 nan 8.270 nan 0.000 0.526 48 K N 0.000 120.403 120.400 0.005 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.289 56.287 0.004 0.000 0.838 48 K CB 0.000 32.503 32.500 0.006 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543