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 1voy_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 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 Q N 1.292 121.098 119.800 0.011 0.000 2.271 2 Q HA 0.300 4.640 4.340 -0.000 0.000 0.273 2 Q C 0.169 176.175 176.000 0.010 0.000 1.051 2 Q CA 0.072 55.881 55.803 0.010 0.000 0.901 2 Q CB 0.809 29.551 28.738 0.007 0.000 1.174 2 Q HN 0.537 nan 8.270 nan 0.000 0.385 3 V N 3.639 123.560 119.914 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 1.268 63.577 62.300 0.014 0.000 0.996 3 V CB -0.932 30.902 31.823 0.019 0.000 0.638 3 V HN 0.957 nan 8.190 nan 0.000 0.453 4 I N -1.352 119.223 120.570 0.008 0.000 9.092 4 I HA -0.161 4.009 4.170 -0.000 0.000 0.126 4 I C -0.748 175.371 176.117 0.003 0.000 1.832 4 I CA 0.557 61.860 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 0.338 nan 8.210 nan 0.000 0.185 5 L N 2.486 123.709 121.223 0.001 0.000 2.794 5 L HA 0.722 5.062 4.340 -0.000 0.000 0.261 5 L C -0.857 176.010 176.870 -0.005 0.000 0.989 5 L CA -0.273 54.566 54.840 -0.002 0.000 0.900 5 L CB 1.755 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 0.441 121.659 121.223 -0.009 0.000 3.712 6 L HA 0.399 4.739 4.340 -0.000 0.000 0.357 6 L C -0.248 176.615 176.870 -0.013 0.000 1.071 6 L CA -0.043 54.791 54.840 -0.010 0.000 1.346 6 L CB 0.502 42.554 42.059 -0.011 0.000 1.923 6 L HN 0.758 nan 8.230 nan 0.000 0.621 7 E N 2.856 123.045 120.200 -0.018 0.000 2.014 7 E HA 0.247 4.597 4.350 -0.000 0.000 0.275 7 E C -2.128 174.459 176.600 -0.020 0.000 0.997 7 E CA -2.002 54.384 56.400 -0.023 0.000 0.804 7 E CB 1.051 30.731 29.700 -0.034 0.000 1.090 7 E HN 0.141 nan 8.360 nan 0.000 0.401 8 P HA 0.118 nan 4.420 nan 0.000 0.342 8 P C -0.299 176.993 177.300 -0.013 0.000 1.397 8 P CA -0.026 63.068 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 -3.123 112.572 115.700 -0.008 0.000 2.857 9 S HA -0.145 4.325 4.470 -0.000 0.000 0.268 9 S C 0.244 174.844 174.600 0.001 0.000 1.297 9 S CA 0.948 59.144 58.200 -0.006 0.000 1.280 9 S CB -1.404 61.787 63.200 -0.014 0.000 1.562 9 S HN 0.595 nan 8.310 nan 0.000 0.661 10 R N -0.224 120.279 120.500 0.004 0.000 2.659 10 R HA 0.432 4.772 4.340 -0.000 0.000 0.290 10 R C -1.503 174.807 176.300 0.016 0.000 1.253 10 R CA -0.797 55.311 56.100 0.014 0.000 1.010 10 R CB 0.827 31.138 30.300 0.018 0.000 1.236 10 R HN 0.150 nan 8.270 nan 0.000 0.413 11 L N 2.137 123.370 121.223 0.017 0.000 3.389 11 L HA -0.257 4.083 4.340 -0.000 0.000 0.644 11 L C 0.951 177.829 176.870 0.013 0.000 1.039 11 L CA 1.807 56.657 54.840 0.017 0.000 1.211 11 L CB -1.202 40.870 42.059 0.023 0.000 1.459 11 L HN 1.066 nan 8.230 nan 0.000 0.785 12 G N 1.578 110.383 108.800 0.009 0.000 2.591 12 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.278 12 G HA3 -0.343 3.617 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 0.708 45.812 45.100 0.007 0.000 0.930 12 G HN 0.988 nan 8.290 nan 0.000 0.562 13 K N -1.704 118.698 120.400 0.003 0.000 2.479 13 K HA 0.079 4.399 4.320 -0.000 0.000 0.175 13 K C 1.611 178.212 176.600 0.000 0.000 1.873 13 K CA 1.324 57.612 56.287 0.000 0.000 1.147 13 K CB -0.398 32.101 32.500 -0.002 0.000 1.777 13 K HN 1.165 nan 8.250 nan 0.000 0.558 14 T N -0.885 113.670 114.554 0.002 0.000 2.625 14 T HA 0.334 4.684 4.350 -0.000 0.000 0.357 14 T C 0.881 175.583 174.700 0.002 0.000 1.053 14 T CA 0.090 62.191 62.100 0.001 0.000 1.037 14 T CB 0.501 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 -0.261 108.540 108.800 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 0.003 0.000 0.935 15 G HN 1.035 nan 8.290 nan 0.000 0.492 16 E N -1.016 119.189 120.200 0.007 0.000 2.401 16 E HA 0.063 4.413 4.350 -0.000 0.000 0.283 16 E C -1.724 174.882 176.600 0.010 0.000 1.053 16 E CA -0.930 55.475 56.400 0.008 0.000 0.842 16 E CB 1.105 30.810 29.700 0.010 0.000 1.222 16 E HN 0.731 nan 8.360 nan 0.000 0.429 17 V N 1.815 121.735 119.914 0.010 0.000 2.525 17 V HA 0.369 4.489 4.120 -0.000 0.000 0.326 17 V C -1.127 174.974 176.094 0.013 0.000 1.477 17 V CA -0.034 62.273 62.300 0.011 0.000 1.579 17 V CB -0.474 31.354 31.823 0.009 0.000 1.489 17 V HN 0.447 nan 8.190 nan 0.000 0.541 18 V N 3.158 123.082 119.914 0.016 0.000 2.760 18 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 18 V C -0.229 175.879 176.094 0.023 0.000 1.077 18 V CA -0.220 62.090 62.300 0.018 0.000 0.910 18 V CB 2.514 34.347 31.823 0.016 0.000 1.008 18 V HN 0.601 nan 8.190 nan 0.000 0.424 19 S N 2.101 117.817 115.700 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 1.076 64.299 63.200 0.039 0.000 1.093 19 S HN 0.371 nan 8.310 nan 0.000 0.472 20 V N 2.390 122.326 119.914 0.036 0.000 2.233 20 V HA -0.171 3.949 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 1.466 63.785 62.300 0.032 0.000 1.010 20 V CB -0.763 31.081 31.823 0.034 0.000 0.637 20 V HN 0.728 nan 8.190 nan 0.000 0.444 21 K N 1.163 121.594 120.400 0.052 0.000 2.276 21 K HA 0.073 4.393 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 -0.273 56.049 56.287 0.058 0.000 0.927 21 K CB 0.090 32.653 32.500 0.105 0.000 0.969 21 K HN 0.201 nan 8.250 nan 0.000 0.490 22 D N 1.316 121.734 120.400 0.030 0.000 2.662 22 D HA 0.099 4.739 4.640 -0.000 0.000 0.228 22 D C 1.039 177.390 176.300 0.086 0.000 1.093 22 D CA 0.549 54.562 54.000 0.021 0.000 1.075 22 D CB -0.676 40.098 40.800 -0.043 0.000 1.122 22 D HN 0.819 nan 8.370 nan 0.000 0.475 23 G N 0.813 109.682 108.800 0.114 0.000 2.175 23 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.265 23 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.265 23 G C 0.391 175.449 174.900 0.264 0.000 0.979 23 G CA -0.159 45.033 45.100 0.153 0.000 0.663 23 G HN 0.462 nan 8.290 nan 0.000 0.533 24 Y N 1.272 121.599 120.300 0.045 0.000 2.994 24 Y HA 0.564 5.114 4.550 -0.000 0.000 0.393 24 Y C 1.796 177.758 175.900 0.103 0.000 1.118 24 Y CA -0.143 57.998 58.100 0.068 0.000 1.906 24 Y CB -0.345 38.152 38.460 0.062 0.000 1.925 24 Y HN 0.354 nan 8.280 nan 0.000 0.446 25 A N 0.770 123.662 122.820 0.120 0.000 1.849 25 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 25 A C 1.507 179.093 177.584 0.003 0.000 1.269 25 A CA 0.052 52.135 52.037 0.077 0.000 0.605 25 A CB -0.240 18.788 19.000 0.047 0.000 0.937 25 A HN 0.380 nan 8.150 nan 0.000 0.461 26 R N 0.956 121.430 120.500 -0.044 0.000 3.206 26 R HA 0.067 4.407 4.340 -0.000 0.000 0.209 26 R C -0.558 175.626 176.300 -0.193 0.000 1.632 26 R CA 0.438 56.486 56.100 -0.087 0.000 1.234 26 R CB -0.557 29.706 30.300 -0.062 0.000 1.270 26 R HN 0.573 nan 8.270 nan 0.000 0.665 27 N N 0.789 119.362 118.700 -0.212 0.000 1.861 27 N HA -0.057 4.683 4.740 -0.000 0.000 0.237 27 N C -0.435 175.054 175.510 -0.034 0.000 1.457 27 N CA 0.153 52.986 53.050 -0.362 0.000 0.707 27 N CB 0.057 37.785 38.487 -1.266 0.000 1.074 27 N HN 0.520 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 -0.971 175.531 176.519 -0.028 0.000 0.806 28 W CA 0.318 57.634 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 2.730 123.907 121.223 -0.077 0.000 3.029 29 L HA 0.331 4.671 4.340 -0.000 0.000 0.231 29 L C 0.491 177.273 176.870 -0.148 0.000 1.327 29 L CA 0.430 55.155 54.840 -0.191 0.000 1.166 29 L CB -0.678 41.352 42.059 -0.049 0.000 1.532 29 L HN 0.214 nan 8.230 nan 0.000 0.473 30 I N 0.149 120.616 120.570 -0.172 0.000 5.409 30 I HA 0.147 4.317 4.170 -0.000 0.000 0.367 30 I C -1.741 174.306 176.117 -0.117 0.000 1.127 30 I CA 0.351 61.580 61.300 -0.118 0.000 1.619 30 I CB 0.454 38.407 38.000 -0.079 0.000 2.019 30 I HN 0.009 nan 8.210 nan 0.000 0.684 31 P HA 0.348 nan 4.420 nan 0.000 0.254 31 P C -0.446 176.780 177.300 -0.122 0.000 1.620 31 P CA 0.427 63.469 63.100 -0.097 0.000 1.050 31 P CB 0.262 31.928 31.700 -0.055 0.000 1.539 32 Q N -0.451 119.244 119.800 -0.175 0.000 2.275 32 Q HA 0.344 4.684 4.340 -0.000 0.000 0.314 32 Q C 0.758 176.665 176.000 -0.156 0.000 0.851 32 Q CA 0.267 55.964 55.803 -0.178 0.000 1.083 32 Q CB 0.782 29.352 28.738 -0.279 0.000 1.341 32 Q HN 0.329 nan 8.270 nan 0.000 0.402 33 G N -0.192 108.538 108.800 -0.117 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 -0.021 45.023 45.100 -0.094 0.000 0.626 33 G HN 0.266 nan 8.290 nan 0.000 0.509 34 L N -0.330 120.823 121.223 -0.118 0.000 2.788 34 L HA 0.764 5.104 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 -0.117 41.866 42.059 -0.127 0.000 2.730 34 L HN 0.972 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 0.615 178.176 177.584 -0.039 0.000 1.739 35 A CA 1.021 53.029 52.037 -0.048 0.000 1.589 35 A CB -0.482 18.496 19.000 -0.037 0.000 1.485 35 A HN 1.070 nan 8.150 nan 0.000 0.472 36 V N -1.969 117.926 119.914 -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 1.286 63.575 62.300 -0.019 0.000 0.835 36 V CB -3.130 28.684 31.823 -0.014 0.000 0.834 36 V HN 2.380 nan 8.190 nan 0.000 1.243 37 S N -1.883 113.809 115.700 -0.013 0.000 3.282 37 S HA 0.386 4.856 4.470 -0.000 0.000 0.856 37 S C 0.674 175.268 174.600 -0.010 0.000 1.110 37 S CA 0.463 58.657 58.200 -0.008 0.000 1.106 37 S CB -1.005 62.194 63.200 -0.002 0.000 0.770 37 S HN 2.707 nan 8.310 nan 0.000 0.262 38 A N 1.314 124.129 122.820 -0.009 0.000 2.487 38 A HA 0.492 4.812 4.320 -0.000 0.000 0.192 38 A C 0.324 177.904 177.584 -0.008 0.000 1.709 38 A CA 1.100 53.131 52.037 -0.010 0.000 1.105 38 A CB 0.296 19.286 19.000 -0.016 0.000 1.081 38 A HN 1.012 nan 8.150 nan 0.000 0.445 39 T N -0.581 113.969 114.554 -0.007 0.000 2.644 39 T HA 0.464 4.814 4.350 -0.000 0.000 0.253 39 T C 0.786 175.484 174.700 -0.003 0.000 0.910 39 T CA 0.289 62.386 62.100 -0.006 0.000 1.066 39 T CB 0.818 69.681 68.868 -0.007 0.000 1.484 39 T HN 0.387 nan 8.240 nan 0.000 0.560 40 R N 0.088 120.586 120.500 -0.003 0.000 2.397 40 R HA 0.208 4.548 4.340 -0.000 0.000 0.241 40 R C 0.870 177.169 176.300 -0.002 0.000 0.914 40 R CA 0.234 56.333 56.100 -0.002 0.000 1.071 40 R CB -0.637 29.662 30.300 -0.002 0.000 1.116 40 R HN 0.535 nan 8.270 nan 0.000 0.524 41 T N 0.320 114.872 114.554 -0.003 0.000 4.210 41 T HA 0.057 4.407 4.350 -0.000 0.000 0.229 41 T C -0.049 174.649 174.700 -0.003 0.000 0.813 41 T CA -0.145 61.953 62.100 -0.004 0.000 0.888 41 T CB -0.790 68.075 68.868 -0.005 0.000 1.327 41 T HN 0.566 nan 8.240 nan 0.000 0.739 42 N N 0.088 118.787 118.700 -0.002 0.000 2.361 42 N HA 0.229 4.969 4.740 -0.000 0.000 0.253 42 N C -0.202 175.308 175.510 -0.000 0.000 1.413 42 N CA -0.595 52.454 53.050 -0.001 0.000 0.821 42 N CB 0.356 38.843 38.487 -0.000 0.000 1.380 42 N HN 0.468 nan 8.380 nan 0.000 0.493 43 M N 0.119 119.719 119.600 -0.000 0.000 4.307 43 M HA 0.265 4.745 4.480 -0.000 0.000 0.538 43 M C -0.997 175.303 176.300 -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 0.250 nan 8.290 nan 0.000 0.585 44 K N -0.276 120.124 120.400 -0.001 0.000 3.189 44 K HA 0.058 4.378 4.320 -0.000 0.000 0.368 44 K C -0.838 175.761 176.600 -0.002 0.000 1.185 44 K CA 0.259 56.545 56.287 -0.002 0.000 0.941 44 K CB 0.590 33.089 32.500 -0.002 0.000 1.325 44 K HN 0.050 nan 8.250 nan 0.000 0.411 45 T N 1.751 116.304 114.554 -0.003 0.000 4.039 45 T HA -0.151 4.199 4.350 -0.000 0.000 0.352 45 T C -0.277 174.422 174.700 -0.003 0.000 0.756 45 T CA 1.142 63.240 62.100 -0.003 0.000 1.923 45 T CB -0.917 67.948 68.868 -0.004 0.000 1.848 45 T HN 0.522 nan 8.240 nan 0.000 0.835 46 L N -0.508 120.714 121.223 -0.002 0.000 2.722 46 L HA 0.311 4.651 4.340 -0.000 0.000 0.329 46 L C 0.251 177.121 176.870 -0.001 0.000 1.257 46 L CA 0.939 55.778 54.840 -0.001 0.000 0.742 46 L CB 0.195 42.254 42.059 -0.001 0.000 1.054 46 L HN 0.355 nan 8.230 nan 0.000 0.528 47 E N 0.109 120.308 120.200 -0.001 0.000 1.352 47 E HA 0.190 4.540 4.350 -0.000 0.000 0.222 47 E C 0.406 177.005 176.600 -0.001 0.000 1.059 47 E CA 0.986 57.386 56.400 -0.001 0.000 1.210 47 E CB -0.418 29.281 29.700 -0.001 0.000 4.588 47 E HN 0.255 nan 8.360 nan 0.000 0.722 48 A N 1.038 123.857 122.820 -0.002 0.000 3.293 48 A HA 0.629 4.949 4.320 -0.000 0.000 0.282 48 A C 0.323 177.906 177.584 -0.003 0.000 1.394 48 A CA 0.531 52.566 52.037 -0.002 0.000 1.118 48 A CB 0.002 19.000 19.000 -0.002 0.000 1.133 48 A HN 0.058 nan 8.150 nan 0.000 0.627 49 Q N -0.353 119.445 119.800 -0.003 0.000 1.972 49 Q HA 0.307 4.647 4.340 -0.000 0.000 0.196 49 Q C -1.305 174.694 176.000 -0.003 0.000 0.756 49 Q CA 0.155 55.956 55.803 -0.003 0.000 0.932 49 Q CB -0.117 28.619 28.738 -0.004 0.000 1.313 49 Q HN 0.679 nan 8.270 nan 0.000 0.366 50 L N 0.119 121.341 121.223 -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 -0.032 54.807 54.840 -0.002 0.000 1.064 50 L CB 0.853 42.911 42.059 -0.001 0.000 1.534 50 L HN 0.240 nan 8.230 nan 0.000 0.504 51 R N 1.781 122.280 120.500 -0.002 0.000 3.619 51 R HA 0.698 5.038 4.340 -0.000 0.000 0.259 51 R C -0.515 175.784 176.300 -0.001 0.000 1.069 51 R CA -0.147 55.952 56.100 -0.001 0.000 0.900 51 R CB 1.162 31.461 30.300 -0.002 0.000 1.600 51 R HN 0.627 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