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 1yld_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFXLEPPY TGPcKARIIR YFYNAPDGLX QTFVYGGcRA KRNNFKSAED DATA SEQUENCE XMRTXG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.176 176.300 -0.207 0.000 0.893 1 R CA 0.000 56.002 56.100 -0.164 0.000 0.921 1 R CB 0.000 30.178 30.300 -0.204 0.000 0.687 2 P HA 0.043 nan 4.420 nan 0.000 0.268 2 P C -0.024 177.011 177.300 -0.443 0.000 1.208 2 P CA -0.149 62.681 63.100 -0.451 0.000 0.777 2 P CB 0.505 31.684 31.700 -0.867 0.000 0.875 3 D N 1.511 121.748 120.400 -0.271 0.000 2.117 3 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 3 D C 0.921 177.171 176.300 -0.083 0.000 0.982 3 D CA 0.769 54.696 54.000 -0.123 0.000 0.828 3 D CB -0.620 40.169 40.800 -0.018 0.000 0.967 3 D HN 0.440 nan 8.370 nan 0.000 0.464 7 E N 3.439 123.718 120.200 0.131 0.000 2.331 7 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 7 E C -2.171 174.494 176.600 0.108 0.000 1.036 7 E CA -1.567 54.895 56.400 0.104 0.000 0.864 7 E CB 0.789 30.548 29.700 0.098 0.000 1.035 7 E HN -0.008 nan 8.360 nan 0.000 0.408 8 P HA 0.155 nan 4.420 nan 0.000 0.272 8 P C -2.403 174.816 177.300 -0.135 0.000 1.223 8 P CA -1.176 61.920 63.100 -0.006 0.000 0.784 8 P CB -0.321 31.370 31.700 -0.015 0.000 0.923 9 P HA -0.031 nan 4.420 nan 0.000 0.266 9 P C -1.108 175.966 177.300 -0.377 0.000 1.195 9 P CA 0.421 62.982 63.100 -0.897 0.000 0.768 9 P CB 0.137 30.644 31.700 -1.988 0.000 0.838 10 Y N 2.012 122.124 120.300 -0.314 0.000 2.402 10 Y HA 0.217 4.767 4.550 0.000 0.000 0.332 10 Y C 1.367 177.428 175.900 0.268 0.000 0.960 10 Y CA -0.093 58.005 58.100 -0.003 0.000 1.228 10 Y CB 0.868 39.341 38.460 0.022 0.000 1.120 10 Y HN 0.289 nan 8.280 nan 0.000 0.491 11 T N 3.868 118.357 114.554 -0.108 0.000 2.821 11 T HA 0.207 4.557 4.350 -0.000 0.000 0.267 11 T C 0.761 175.275 174.700 -0.309 0.000 1.046 11 T CA 1.495 63.577 62.100 -0.030 0.000 1.139 11 T CB -0.772 68.055 68.868 -0.067 0.000 0.871 11 T HN 1.147 nan 8.240 nan 0.000 0.454 12 G N 1.331 109.585 108.800 -0.910 0.000 2.756 12 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.678 12 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.678 12 G C -1.972 172.733 174.900 -0.325 0.000 1.349 12 G CA -0.294 44.362 45.100 -0.740 0.000 0.847 12 G HN 0.157 nan 8.290 nan 0.000 0.548 13 P HA 0.130 nan 4.420 nan 0.000 0.227 13 P C 1.082 178.318 177.300 -0.107 0.000 1.161 13 P CA 0.791 63.836 63.100 -0.091 0.000 0.788 13 P CB 0.079 31.767 31.700 -0.020 0.000 0.822 14 c N 1.185 119.698 118.600 -0.144 0.000 2.657 14 c HA 0.169 4.739 4.570 -0.000 0.000 0.404 14 c C 1.609 175.596 174.090 -0.172 0.000 1.291 14 c CA -0.071 56.165 56.329 -0.156 0.000 2.218 14 c CB -0.212 42.181 42.510 -0.196 0.000 2.687 14 c HN 0.213 nan 8.230 nan 0.000 0.634 15 K N 1.169 121.486 120.400 -0.138 0.000 2.681 15 K HA 0.330 4.650 4.320 -0.000 0.000 0.211 15 K C 0.402 176.926 176.600 -0.126 0.000 1.075 15 K CA -0.105 56.108 56.287 -0.123 0.000 1.141 15 K CB 0.308 32.756 32.500 -0.086 0.000 0.896 15 K HN 0.743 nan 8.250 nan 0.000 0.470 16 A N 1.313 124.034 122.820 -0.165 0.000 2.259 16 A HA 0.395 4.715 4.320 -0.000 0.000 0.278 16 A C -0.122 177.369 177.584 -0.155 0.000 1.107 16 A CA -0.447 51.501 52.037 -0.149 0.000 0.828 16 A CB 0.538 19.437 19.000 -0.169 0.000 1.111 16 A HN 0.248 nan 8.150 nan 0.000 0.498 17 R N 0.943 121.368 120.500 -0.125 0.000 2.415 17 R HA 0.468 4.808 4.340 -0.000 0.000 0.292 17 R C -1.880 174.353 176.300 -0.112 0.000 1.295 17 R CA -0.060 55.970 56.100 -0.116 0.000 1.137 17 R CB -0.039 30.210 30.300 -0.084 0.000 1.135 17 R HN 0.666 nan 8.270 nan 0.000 0.560 18 I N 5.651 126.141 120.570 -0.134 0.000 2.382 18 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 18 I C 0.475 176.498 176.117 -0.156 0.000 1.002 18 I CA -0.827 60.414 61.300 -0.098 0.000 1.135 18 I CB 2.118 40.102 38.000 -0.027 0.000 1.288 18 I HN 0.342 nan 8.210 nan 0.000 0.448 19 I N 6.788 127.260 120.570 -0.164 0.000 2.452 19 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 19 I C 0.283 176.210 176.117 -0.316 0.000 1.079 19 I CA -0.022 61.126 61.300 -0.253 0.000 1.387 19 I CB 0.037 37.918 38.000 -0.199 0.000 1.404 19 I HN 0.471 nan 8.210 nan 0.000 0.522 20 R N 5.152 125.365 120.500 -0.479 0.000 2.867 20 R HA 0.521 4.861 4.340 -0.000 0.000 0.268 20 R C -1.316 174.910 176.300 -0.123 0.000 1.014 20 R CA -1.122 54.779 56.100 -0.332 0.000 0.946 20 R CB 1.842 31.922 30.300 -0.367 0.000 1.208 20 R HN 0.309 nan 8.270 nan 0.000 0.477 21 Y N 0.966 121.503 120.300 0.395 0.000 2.387 21 Y HA 0.509 5.059 4.550 0.000 0.000 0.330 21 Y C 0.312 176.695 175.900 0.806 0.000 1.133 21 Y CA -0.510 57.913 58.100 0.539 0.000 1.152 21 Y CB 1.075 39.730 38.460 0.325 0.000 1.215 21 Y HN 0.472 nan 8.280 nan 0.000 0.466 22 F N -0.146 120.154 119.950 0.583 0.000 2.645 22 F HA 0.529 5.056 4.527 -0.000 0.000 0.310 22 F C -2.069 173.934 175.800 0.338 0.000 1.102 22 F CA -2.226 56.039 58.000 0.443 0.000 0.952 22 F CB 0.793 39.847 39.000 0.091 0.000 1.326 22 F HN 0.359 nan 8.300 nan 0.000 0.456 23 Y N 3.004 123.330 120.300 0.043 0.000 2.383 23 Y HA 0.363 4.913 4.550 0.000 0.000 0.344 23 Y C -0.017 175.752 175.900 -0.218 0.000 0.986 23 Y CA -0.748 57.258 58.100 -0.156 0.000 1.175 23 Y CB 0.470 38.925 38.460 -0.008 0.000 1.152 23 Y HN 0.759 nan 8.280 nan 0.000 0.511 24 N N 5.578 123.734 118.700 -0.907 0.000 2.663 24 N HA 0.131 4.871 4.740 -0.000 0.000 0.250 24 N C 0.756 175.836 175.510 -0.717 0.000 1.129 24 N CA 0.599 53.286 53.050 -0.605 0.000 0.995 24 N CB 0.832 39.023 38.487 -0.494 0.000 1.324 24 N HN 0.981 nan 8.380 nan 0.000 0.512 25 A N 6.405 128.927 122.820 -0.496 0.000 1.881 25 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 25 A C -0.282 177.190 177.584 -0.186 0.000 1.215 25 A CA 1.552 53.424 52.037 -0.275 0.000 0.648 25 A CB -1.456 17.561 19.000 0.029 0.000 0.832 25 A HN 0.573 nan 8.150 nan 0.000 0.455 26 P HA -0.188 nan 4.420 nan 0.000 0.212 26 P C 0.407 177.650 177.300 -0.095 0.000 1.178 26 P CA 1.657 64.715 63.100 -0.071 0.000 0.915 26 P CB -0.388 31.289 31.700 -0.039 0.000 0.788 27 D N -0.736 119.588 120.400 -0.127 0.000 2.350 27 D HA 0.003 4.643 4.640 -0.000 0.000 0.216 27 D C 1.266 177.472 176.300 -0.157 0.000 0.968 27 D CA 1.329 55.258 54.000 -0.120 0.000 0.894 27 D CB -0.715 40.016 40.800 -0.116 0.000 0.909 27 D HN 0.332 nan 8.370 nan 0.000 0.520 28 G N 1.084 109.733 108.800 -0.252 0.000 2.338 28 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.296 28 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.296 28 G C -0.239 174.525 174.900 -0.226 0.000 1.040 28 G CA 0.706 45.664 45.100 -0.236 0.000 1.004 28 G HN 0.338 nan 8.290 nan 0.000 0.509 32 T N -1.216 113.608 114.554 0.450 0.000 2.918 32 T HA 0.884 5.234 4.350 -0.000 0.000 0.286 32 T C -0.683 174.311 174.700 0.488 0.000 1.026 32 T CA -0.536 61.781 62.100 0.360 0.000 1.031 32 T CB 0.928 69.785 68.868 -0.019 0.000 1.046 32 T HN 0.516 nan 8.240 nan 0.000 0.479 33 F N -0.837 119.152 119.950 0.065 0.000 2.685 33 F HA 0.754 5.281 4.527 0.000 0.000 0.315 33 F C -1.765 174.009 175.800 -0.043 0.000 1.126 33 F CA -1.856 56.107 58.000 -0.061 0.000 0.950 33 F CB 0.686 39.506 39.000 -0.301 0.000 1.360 33 F HN 0.438 nan 8.300 nan 0.000 0.469 34 V N 2.971 122.791 119.914 -0.157 0.000 2.385 34 V HA 0.188 4.308 4.120 -0.000 0.000 0.269 34 V C -0.955 174.979 176.094 -0.266 0.000 1.043 34 V CA -0.436 61.717 62.300 -0.245 0.000 0.906 34 V CB 0.314 32.080 31.823 -0.096 0.000 0.995 34 V HN 0.724 nan 8.190 nan 0.000 0.467 35 Y N 3.794 123.761 120.300 -0.555 0.000 2.323 35 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 35 Y C 1.232 177.016 175.900 -0.194 0.000 1.092 35 Y CA -0.787 57.098 58.100 -0.358 0.000 1.150 35 Y CB 1.818 40.033 38.460 -0.408 0.000 1.200 35 Y HN 0.602 nan 8.280 nan 0.000 0.472 36 G N 2.264 110.719 108.800 -0.575 0.000 2.534 36 G HA2 0.231 4.191 3.960 -0.000 0.000 0.217 36 G HA3 0.231 4.191 3.960 -0.000 0.000 0.217 36 G C 1.032 175.507 174.900 -0.708 0.000 1.128 36 G CA 0.487 45.260 45.100 -0.544 0.000 0.784 36 G HN 1.656 nan 8.290 nan 0.000 0.542 37 G N -2.006 105.947 108.800 -1.410 0.000 2.211 37 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.201 37 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.201 37 G C 0.309 174.937 174.900 -0.452 0.000 0.997 37 G CA 0.311 44.926 45.100 -0.808 0.000 0.652 37 G HN 1.598 nan 8.290 nan 0.000 0.500 38 c N -2.198 116.153 118.600 -0.416 0.000 3.239 38 c HA 0.822 5.392 4.570 -0.000 0.000 0.317 38 c C 0.736 174.944 174.090 0.196 0.000 1.310 38 c CA -0.244 56.090 56.329 0.008 0.000 1.371 38 c CB 1.239 43.732 42.510 -0.029 0.000 1.714 38 c HN 1.131 nan 8.230 nan 0.000 0.473 39 R N 0.028 120.661 120.500 0.221 0.000 3.333 39 R HA -0.077 4.263 4.340 -0.000 0.000 0.256 39 R C 0.457 176.984 176.300 0.377 0.000 1.010 39 R CA 0.836 57.085 56.100 0.248 0.000 0.680 39 R CB -1.917 28.527 30.300 0.241 0.000 1.102 39 R HN 1.453 nan 8.270 nan 0.000 0.440 40 A N 1.037 124.062 122.820 0.342 0.000 2.425 40 A HA 0.313 4.633 4.320 -0.000 0.000 0.242 40 A C 0.593 178.218 177.584 0.068 0.000 1.077 40 A CA 0.197 52.349 52.037 0.192 0.000 0.781 40 A CB 0.472 19.334 19.000 -0.229 0.000 1.020 40 A HN 0.313 nan 8.150 nan 0.000 0.494 41 K N 0.063 120.488 120.400 0.043 0.000 2.177 41 K HA 0.349 4.669 4.320 -0.000 0.000 0.238 41 K C 1.017 177.507 176.600 -0.183 0.000 1.015 41 K CA -0.813 55.428 56.287 -0.076 0.000 0.922 41 K CB 0.932 33.387 32.500 -0.076 0.000 1.127 41 K HN 0.656 nan 8.250 nan 0.000 0.469 42 R N 0.514 120.857 120.500 -0.261 0.000 2.120 42 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 42 R C 0.767 176.765 176.300 -0.502 0.000 1.123 42 R CA 0.893 56.675 56.100 -0.529 0.000 0.975 42 R CB -0.228 29.528 30.300 -0.907 0.000 0.866 42 R HN 0.370 nan 8.270 nan 0.000 0.446 43 N N 1.808 120.452 118.700 -0.093 0.000 3.254 43 N HA -0.043 4.697 4.740 -0.000 0.000 0.308 43 N C -1.346 174.217 175.510 0.089 0.000 1.281 43 N CA 0.117 53.289 53.050 0.203 0.000 1.212 43 N CB -0.321 38.387 38.487 0.369 0.000 1.478 43 N HN 0.082 nan 8.380 nan 0.000 0.548 44 N N 1.900 120.418 118.700 -0.304 0.000 2.549 44 N HA 0.201 4.941 4.740 -0.000 0.000 0.290 44 N C -1.866 173.382 175.510 -0.437 0.000 1.122 44 N CA -0.234 52.758 53.050 -0.097 0.000 0.885 44 N CB 0.309 38.696 38.487 -0.168 0.000 1.455 44 N HN -0.060 nan 8.380 nan 0.000 0.521 45 F N 1.395 121.489 119.950 0.240 0.000 2.563 45 F HA 0.488 5.015 4.527 -0.000 0.000 0.316 45 F C 1.614 177.563 175.800 0.249 0.000 1.076 45 F CA -0.797 57.322 58.000 0.198 0.000 0.921 45 F CB 2.018 41.143 39.000 0.209 0.000 1.209 45 F HN 0.235 nan 8.300 nan 0.000 0.462 46 K N 0.323 120.932 120.400 0.347 0.000 2.459 46 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 46 K C -0.154 176.684 176.600 0.396 0.000 1.030 46 K CA 0.446 56.907 56.287 0.289 0.000 1.026 46 K CB 0.143 32.740 32.500 0.163 0.000 0.809 46 K HN 0.632 nan 8.250 nan 0.000 0.504 47 S N -2.113 113.809 115.700 0.370 0.000 2.550 47 S HA 0.537 5.007 4.470 -0.000 0.000 0.270 47 S C 0.449 174.814 174.600 -0.392 0.000 1.145 47 S CA -0.640 57.575 58.200 0.024 0.000 0.852 47 S CB 1.824 65.029 63.200 0.009 0.000 1.119 47 S HN -0.030 nan 8.310 nan 0.000 0.465 48 A N 1.972 124.198 122.820 -0.990 0.000 1.858 48 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 48 A C 2.135 179.502 177.584 -0.362 0.000 1.190 48 A CA 1.646 53.215 52.037 -0.781 0.000 0.617 48 A CB -1.078 17.502 19.000 -0.699 0.000 0.827 48 A HN 0.995 nan 8.150 nan 0.000 0.443 49 E N 1.088 121.131 120.200 -0.262 0.000 2.160 49 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 49 E C 0.551 177.054 176.600 -0.162 0.000 0.991 49 E CA 1.182 57.481 56.400 -0.169 0.000 0.810 49 E CB -0.866 28.766 29.700 -0.112 0.000 0.742 49 E HN 0.624 nan 8.360 nan 0.000 0.466 53 R N 0.881 121.265 120.500 -0.193 0.000 2.115 53 R HA 0.025 4.365 4.340 -0.000 0.000 0.230 53 R C 0.333 176.565 176.300 -0.113 0.000 1.111 53 R CA 1.469 57.493 56.100 -0.125 0.000 0.976 53 R CB 0.245 30.496 30.300 -0.082 0.000 0.870 53 R HN 0.289 nan 8.270 nan 0.000 0.445 56 G N 0.000 108.547 108.800 -0.422 0.000 0.000 56 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 56 G CA 0.000 44.924 45.100 -0.294 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000