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 1vou_1_I DATA FIRST_RESID 1 DATA SEQUENCE MQVILLEPSR LGKTGEVVSV KDGYARNWLI PQGLAVSATR TNMKTLEAQL DATA SEQUENCE RS 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 Q N 1.291 121.098 119.800 0.011 0.000 2.271 2 Q HA 0.300 4.640 4.340 -0.000 0.000 0.273 2 Q C 0.169 176.176 176.000 0.010 0.000 1.051 2 Q CA 0.073 55.881 55.803 0.010 0.000 0.901 2 Q CB 0.808 29.550 28.738 0.007 0.000 1.174 2 Q HN 0.537 nan 8.270 nan 0.000 0.385 3 V N 3.639 123.561 119.914 0.013 0.000 2.232 3 V HA -0.143 3.977 4.120 -0.000 0.000 0.239 3 V C 1.041 177.141 176.094 0.009 0.000 1.040 3 V CA 1.267 63.576 62.300 0.014 0.000 0.996 3 V CB -0.931 30.903 31.823 0.019 0.000 0.638 3 V HN 0.957 nan 8.190 nan 0.000 0.453 4 I N -1.355 119.220 120.570 0.008 0.000 9.092 4 I HA -0.162 4.008 4.170 -0.000 0.000 0.126 4 I C -0.747 175.372 176.117 0.003 0.000 1.832 4 I CA 0.560 61.863 61.300 0.005 0.000 2.088 4 I CB -0.673 37.328 38.000 0.002 0.000 3.892 4 I HN 0.336 nan 8.210 nan 0.000 0.185 5 L N 2.473 123.697 121.223 0.001 0.000 2.794 5 L HA 0.722 5.062 4.340 -0.000 0.000 0.261 5 L C -0.855 176.012 176.870 -0.005 0.000 0.989 5 L CA -0.274 54.565 54.840 -0.002 0.000 0.900 5 L CB 1.756 43.815 42.059 0.001 0.000 1.473 5 L HN 0.685 nan 8.230 nan 0.000 0.414 6 L N 0.445 121.662 121.223 -0.009 0.000 3.712 6 L HA 0.399 4.739 4.340 -0.000 0.000 0.357 6 L C -0.251 176.612 176.870 -0.013 0.000 1.071 6 L CA -0.043 54.791 54.840 -0.010 0.000 1.346 6 L CB 0.501 42.554 42.059 -0.010 0.000 1.923 6 L HN 0.758 nan 8.230 nan 0.000 0.621 7 E N 2.856 123.046 120.200 -0.018 0.000 2.014 7 E HA 0.247 4.597 4.350 -0.000 0.000 0.275 7 E C -2.128 174.460 176.600 -0.020 0.000 0.997 7 E CA -2.002 54.384 56.400 -0.023 0.000 0.804 7 E CB 1.049 30.729 29.700 -0.034 0.000 1.090 7 E HN 0.141 nan 8.360 nan 0.000 0.401 8 P HA 0.117 nan 4.420 nan 0.000 0.342 8 P C -0.300 176.992 177.300 -0.013 0.000 1.397 8 P CA -0.027 63.067 63.100 -0.011 0.000 0.838 8 P CB 0.318 32.013 31.700 -0.008 0.000 2.030 9 S N -3.121 112.575 115.700 -0.008 0.000 2.857 9 S HA -0.145 4.325 4.470 -0.000 0.000 0.268 9 S C 0.242 174.842 174.600 0.001 0.000 1.297 9 S CA 0.947 59.143 58.200 -0.006 0.000 1.280 9 S CB -1.407 61.785 63.200 -0.014 0.000 1.562 9 S HN 0.595 nan 8.310 nan 0.000 0.661 10 R N -0.222 120.280 120.500 0.004 0.000 2.659 10 R HA 0.431 4.771 4.340 -0.000 0.000 0.290 10 R C -1.502 174.808 176.300 0.016 0.000 1.253 10 R CA -0.796 55.313 56.100 0.014 0.000 1.010 10 R CB 0.824 31.136 30.300 0.018 0.000 1.236 10 R HN 0.150 nan 8.270 nan 0.000 0.413 11 L N 2.121 123.354 121.223 0.017 0.000 3.389 11 L HA -0.257 4.083 4.340 -0.000 0.000 0.644 11 L C 0.950 177.828 176.870 0.013 0.000 1.039 11 L CA 1.803 56.653 54.840 0.017 0.000 1.211 11 L CB -1.199 40.873 42.059 0.023 0.000 1.459 11 L HN 1.064 nan 8.230 nan 0.000 0.785 12 G N 1.581 110.387 108.800 0.009 0.000 2.591 12 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.278 12 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.278 12 G C 0.601 175.504 174.900 0.005 0.000 1.293 12 G CA 0.709 45.813 45.100 0.007 0.000 0.930 12 G HN 0.991 nan 8.290 nan 0.000 0.562 13 K N -1.694 118.708 120.400 0.003 0.000 2.479 13 K HA 0.079 4.399 4.320 -0.000 0.000 0.175 13 K C 1.605 178.206 176.600 0.000 0.000 1.873 13 K CA 1.324 57.611 56.287 0.000 0.000 1.147 13 K CB -0.400 32.099 32.500 -0.002 0.000 1.777 13 K HN 1.166 nan 8.250 nan 0.000 0.558 14 T N -0.891 113.664 114.554 0.002 0.000 2.625 14 T HA 0.334 4.684 4.350 -0.000 0.000 0.357 14 T C 0.882 175.583 174.700 0.002 0.000 1.053 14 T CA 0.091 62.192 62.100 0.001 0.000 1.037 14 T CB 0.500 69.370 68.868 0.002 0.000 1.123 14 T HN 0.214 nan 8.240 nan 0.000 0.520 15 G N -0.260 108.541 108.800 0.003 0.000 2.461 15 G HA2 0.607 4.567 3.960 -0.000 0.000 0.329 15 G HA3 0.607 4.567 3.960 -0.000 0.000 0.329 15 G C -0.811 174.092 174.900 0.005 0.000 1.170 15 G CA -0.687 44.415 45.100 0.004 0.000 0.935 15 G HN 1.035 nan 8.290 nan 0.000 0.492 16 E N -1.012 119.192 120.200 0.007 0.000 2.401 16 E HA 0.061 4.411 4.350 -0.000 0.000 0.283 16 E C -1.721 174.885 176.600 0.010 0.000 1.053 16 E CA -0.929 55.476 56.400 0.008 0.000 0.842 16 E CB 1.100 30.806 29.700 0.010 0.000 1.222 16 E HN 0.730 nan 8.360 nan 0.000 0.429 17 V N 1.814 121.734 119.914 0.010 0.000 2.525 17 V HA 0.367 4.487 4.120 -0.000 0.000 0.326 17 V C -1.123 174.979 176.094 0.013 0.000 1.477 17 V CA -0.032 62.274 62.300 0.011 0.000 1.579 17 V CB -0.476 31.352 31.823 0.009 0.000 1.489 17 V HN 0.447 nan 8.190 nan 0.000 0.541 18 V N 3.127 123.051 119.914 0.016 0.000 2.760 18 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 18 V C -0.227 175.881 176.094 0.023 0.000 1.077 18 V CA -0.221 62.090 62.300 0.018 0.000 0.910 18 V CB 2.512 34.344 31.823 0.016 0.000 1.008 18 V HN 0.600 nan 8.190 nan 0.000 0.424 19 S N 2.096 117.812 115.700 0.026 0.000 2.395 19 S HA 0.385 4.855 4.470 -0.000 0.000 0.207 19 S C 0.508 175.129 174.600 0.035 0.000 1.454 19 S CA -0.504 57.717 58.200 0.035 0.000 1.211 19 S CB 1.075 64.298 63.200 0.039 0.000 1.093 19 S HN 0.369 nan 8.310 nan 0.000 0.472 20 V N 2.392 122.328 119.914 0.036 0.000 2.233 20 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 20 V C 1.499 177.614 176.094 0.035 0.000 1.050 20 V CA 1.468 63.787 62.300 0.032 0.000 1.010 20 V CB -0.763 31.080 31.823 0.034 0.000 0.637 20 V HN 0.728 nan 8.190 nan 0.000 0.444 21 K N 1.166 121.597 120.400 0.052 0.000 2.276 21 K HA 0.072 4.392 4.320 -0.000 0.000 0.259 21 K C -0.368 176.265 176.600 0.055 0.000 1.001 21 K CA -0.269 56.053 56.287 0.058 0.000 0.927 21 K CB 0.089 32.652 32.500 0.104 0.000 0.969 21 K HN 0.202 nan 8.250 nan 0.000 0.490 22 D N 1.321 121.740 120.400 0.031 0.000 2.662 22 D HA 0.099 4.739 4.640 -0.000 0.000 0.228 22 D C 1.039 177.391 176.300 0.086 0.000 1.093 22 D CA 0.549 54.562 54.000 0.022 0.000 1.075 22 D CB -0.674 40.100 40.800 -0.043 0.000 1.122 22 D HN 0.819 nan 8.370 nan 0.000 0.475 23 G N 0.818 109.687 108.800 0.114 0.000 2.175 23 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.265 23 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.265 23 G C 0.387 175.445 174.900 0.263 0.000 0.979 23 G CA -0.158 45.034 45.100 0.153 0.000 0.663 23 G HN 0.461 nan 8.290 nan 0.000 0.533 24 Y N 1.267 121.594 120.300 0.045 0.000 2.994 24 Y HA 0.565 5.115 4.550 0.000 0.000 0.393 24 Y C 1.787 177.749 175.900 0.102 0.000 1.118 24 Y CA -0.153 57.988 58.100 0.068 0.000 1.906 24 Y CB -0.337 38.160 38.460 0.062 0.000 1.925 24 Y HN 0.352 nan 8.280 nan 0.000 0.446 25 A N 0.786 123.677 122.820 0.119 0.000 1.849 25 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 25 A C 1.504 179.090 177.584 0.003 0.000 1.269 25 A CA 0.046 52.130 52.037 0.077 0.000 0.605 25 A CB -0.238 18.790 19.000 0.047 0.000 0.937 25 A HN 0.381 nan 8.150 nan 0.000 0.461 26 R N 0.958 121.431 120.500 -0.044 0.000 3.206 26 R HA 0.067 4.407 4.340 -0.000 0.000 0.209 26 R C -0.557 175.627 176.300 -0.193 0.000 1.632 26 R CA 0.440 56.488 56.100 -0.087 0.000 1.234 26 R CB -0.556 29.707 30.300 -0.062 0.000 1.270 26 R HN 0.573 nan 8.270 nan 0.000 0.665 27 N N 0.797 119.369 118.700 -0.213 0.000 1.861 27 N HA -0.057 4.683 4.740 -0.000 0.000 0.237 27 N C -0.436 175.053 175.510 -0.035 0.000 1.457 27 N CA 0.154 52.986 53.050 -0.363 0.000 0.707 27 N CB 0.056 37.783 38.487 -1.266 0.000 1.074 27 N HN 0.521 nan 8.380 nan 0.000 0.595 28 W N 0.456 121.663 121.300 -0.156 0.000 2.060 28 W HA 0.390 5.050 4.660 -0.000 0.000 0.163 28 W C -0.977 175.525 176.519 -0.028 0.000 0.806 28 W CA 0.319 57.635 57.345 -0.049 0.000 0.984 28 W CB 0.184 29.658 29.460 0.024 0.000 0.693 28 W HN -0.212 nan 8.180 nan 0.000 0.664 29 L N 2.735 123.913 121.223 -0.076 0.000 2.923 29 L HA 0.332 4.672 4.340 -0.000 0.000 0.231 29 L C 0.487 177.268 176.870 -0.148 0.000 1.300 29 L CA 0.426 55.151 54.840 -0.190 0.000 1.184 29 L CB -0.670 41.360 42.059 -0.048 0.000 1.511 29 L HN 0.214 nan 8.230 nan 0.000 0.448 30 I N 0.158 120.625 120.570 -0.171 0.000 5.409 30 I HA 0.147 4.317 4.170 -0.000 0.000 0.367 30 I C -1.743 174.304 176.117 -0.117 0.000 1.127 30 I CA 0.351 61.580 61.300 -0.118 0.000 1.619 30 I CB 0.455 38.408 38.000 -0.079 0.000 2.019 30 I HN 0.010 nan 8.210 nan 0.000 0.684 31 P HA 0.348 nan 4.420 nan 0.000 0.254 31 P C -0.443 176.784 177.300 -0.122 0.000 1.620 31 P CA 0.426 63.468 63.100 -0.097 0.000 1.050 31 P CB 0.261 31.928 31.700 -0.055 0.000 1.539 32 Q N -0.453 119.242 119.800 -0.175 0.000 2.275 32 Q HA 0.344 4.684 4.340 -0.000 0.000 0.314 32 Q C 0.759 176.665 176.000 -0.155 0.000 0.851 32 Q CA 0.267 55.963 55.803 -0.178 0.000 1.083 32 Q CB 0.785 29.355 28.738 -0.279 0.000 1.341 32 Q HN 0.329 nan 8.270 nan 0.000 0.402 33 G N -0.189 108.541 108.800 -0.116 0.000 2.232 33 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 33 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 33 G C 0.450 175.294 174.900 -0.093 0.000 0.996 33 G CA -0.022 45.022 45.100 -0.094 0.000 0.626 33 G HN 0.265 nan 8.290 nan 0.000 0.509 34 L N -0.332 120.820 121.223 -0.118 0.000 2.788 34 L HA 0.765 5.105 4.340 -0.000 0.000 0.151 34 L C 2.044 178.869 176.870 -0.074 0.000 1.548 34 L CA 1.683 56.463 54.840 -0.100 0.000 2.184 34 L CB -0.121 41.863 42.059 -0.126 0.000 2.730 34 L HN 0.973 nan 8.230 nan 0.000 0.588 35 A N -2.117 120.664 122.820 -0.065 0.000 1.889 35 A HA 0.125 4.445 4.320 -0.000 0.000 0.204 35 A C 0.616 178.176 177.584 -0.039 0.000 1.739 35 A CA 1.027 53.036 52.037 -0.048 0.000 1.589 35 A CB -0.484 18.494 19.000 -0.037 0.000 1.485 35 A HN 1.071 nan 8.150 nan 0.000 0.472 36 V N -1.974 117.920 119.914 -0.033 0.000 4.448 36 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 36 V C 0.099 176.186 176.094 -0.011 0.000 0.492 36 V CA 1.293 63.582 62.300 -0.019 0.000 0.835 36 V CB -3.128 28.687 31.823 -0.014 0.000 0.834 36 V HN 2.382 nan 8.190 nan 0.000 1.243 37 S N -1.886 113.807 115.700 -0.013 0.000 3.282 37 S HA 0.387 4.857 4.470 -0.000 0.000 0.856 37 S C 0.673 175.267 174.600 -0.010 0.000 1.110 37 S CA 0.462 58.657 58.200 -0.008 0.000 1.106 37 S CB -1.007 62.192 63.200 -0.002 0.000 0.770 37 S HN 2.706 nan 8.310 nan 0.000 0.262 38 A N 1.320 124.134 122.820 -0.009 0.000 2.487 38 A HA 0.493 4.812 4.320 -0.000 0.000 0.192 38 A C 0.325 177.905 177.584 -0.008 0.000 1.709 38 A CA 1.100 53.131 52.037 -0.010 0.000 1.105 38 A CB 0.298 19.289 19.000 -0.016 0.000 1.081 38 A HN 1.011 nan 8.150 nan 0.000 0.445 39 T N -0.580 113.970 114.554 -0.007 0.000 2.644 39 T HA 0.463 4.813 4.350 -0.000 0.000 0.253 39 T C 0.787 175.485 174.700 -0.003 0.000 0.910 39 T CA 0.286 62.383 62.100 -0.006 0.000 1.066 39 T CB 0.817 69.681 68.868 -0.007 0.000 1.484 39 T HN 0.386 nan 8.240 nan 0.000 0.560 40 R N 0.091 120.590 120.500 -0.003 0.000 2.397 40 R HA 0.207 4.547 4.340 -0.000 0.000 0.241 40 R C 0.875 177.173 176.300 -0.002 0.000 0.914 40 R CA 0.235 56.334 56.100 -0.002 0.000 1.071 40 R CB -0.641 29.658 30.300 -0.002 0.000 1.116 40 R HN 0.536 nan 8.270 nan 0.000 0.524 41 T N 0.318 114.870 114.554 -0.003 0.000 4.210 41 T HA 0.056 4.406 4.350 -0.000 0.000 0.229 41 T C -0.046 174.652 174.700 -0.003 0.000 0.813 41 T CA -0.136 61.962 62.100 -0.004 0.000 0.888 41 T CB -0.793 68.072 68.868 -0.005 0.000 1.327 41 T HN 0.566 nan 8.240 nan 0.000 0.739 42 N N 0.079 118.778 118.700 -0.002 0.000 2.361 42 N HA 0.229 4.969 4.740 -0.000 0.000 0.253 42 N C -0.199 175.311 175.510 -0.000 0.000 1.413 42 N CA -0.595 52.455 53.050 -0.001 0.000 0.821 42 N CB 0.357 38.844 38.487 -0.000 0.000 1.380 42 N HN 0.468 nan 8.380 nan 0.000 0.493 43 M N 0.117 119.717 119.600 -0.000 0.000 4.307 43 M HA 0.265 4.745 4.480 -0.000 0.000 0.538 43 M C -0.998 175.302 176.300 -0.001 0.000 1.979 43 M CA -0.235 55.065 55.300 0.000 0.000 0.596 43 M CB 0.909 33.509 32.600 0.000 0.000 1.471 43 M HN 0.249 nan 8.290 nan 0.000 0.585 44 K N -0.272 120.127 120.400 -0.001 0.000 3.189 44 K HA 0.058 4.378 4.320 -0.000 0.000 0.368 44 K C -0.836 175.763 176.600 -0.002 0.000 1.185 44 K CA 0.264 56.550 56.287 -0.002 0.000 0.941 44 K CB 0.585 33.084 32.500 -0.002 0.000 1.325 44 K HN 0.051 nan 8.250 nan 0.000 0.411 45 T N 1.756 116.309 114.554 -0.003 0.000 4.039 45 T HA -0.151 4.199 4.350 -0.000 0.000 0.352 45 T C -0.277 174.421 174.700 -0.003 0.000 0.756 45 T CA 1.139 63.237 62.100 -0.003 0.000 1.923 45 T CB -0.917 67.949 68.868 -0.004 0.000 1.848 45 T HN 0.522 nan 8.240 nan 0.000 0.835 46 L N -0.518 120.704 121.223 -0.002 0.000 2.722 46 L HA 0.313 4.653 4.340 -0.000 0.000 0.329 46 L C 0.250 177.120 176.870 -0.001 0.000 1.257 46 L CA 0.939 55.778 54.840 -0.001 0.000 0.742 46 L CB 0.198 42.256 42.059 -0.001 0.000 1.054 46 L HN 0.353 nan 8.230 nan 0.000 0.528 47 E N 0.113 120.312 120.200 -0.001 0.000 1.352 47 E HA 0.192 4.542 4.350 -0.000 0.000 0.222 47 E C 0.403 177.003 176.600 -0.001 0.000 1.059 47 E CA 0.986 57.386 56.400 -0.001 0.000 1.210 47 E CB -0.415 29.284 29.700 -0.001 0.000 4.588 47 E HN 0.255 nan 8.360 nan 0.000 0.722 48 A N 1.040 123.859 122.820 -0.002 0.000 3.293 48 A HA 0.630 4.950 4.320 -0.000 0.000 0.282 48 A C 0.319 177.901 177.584 -0.003 0.000 1.394 48 A CA 0.527 52.563 52.037 -0.002 0.000 1.118 48 A CB 0.003 19.002 19.000 -0.002 0.000 1.133 48 A HN 0.058 nan 8.150 nan 0.000 0.627 49 Q N -0.351 119.448 119.800 -0.003 0.000 1.972 49 Q HA 0.307 4.647 4.340 -0.000 0.000 0.196 49 Q C -1.304 174.695 176.000 -0.003 0.000 0.756 49 Q CA 0.155 55.956 55.803 -0.003 0.000 0.932 49 Q CB -0.114 28.621 28.738 -0.004 0.000 1.313 49 Q HN 0.681 nan 8.270 nan 0.000 0.366 50 L N 0.115 121.336 121.223 -0.002 0.000 2.973 50 L HA 0.626 4.966 4.340 -0.000 0.000 0.254 50 L C -1.453 175.416 176.870 -0.002 0.000 0.947 50 L CA -0.033 54.806 54.840 -0.002 0.000 1.064 50 L CB 0.852 42.910 42.059 -0.001 0.000 1.534 50 L HN 0.239 nan 8.230 nan 0.000 0.504 51 R N 1.782 122.281 120.500 -0.002 0.000 3.619 51 R HA 0.697 5.037 4.340 -0.000 0.000 0.259 51 R C -0.513 175.786 176.300 -0.001 0.000 1.069 51 R CA -0.148 55.951 56.100 -0.001 0.000 0.900 51 R CB 1.160 31.459 30.300 -0.002 0.000 1.600 51 R HN 0.628 nan 8.270 nan 0.000 0.410 52 S N 0.000 115.699 115.700 -0.001 0.000 2.498 52 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 52 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 52 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517