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 1vs7_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.858 176.117 -0.432 0.000 1.063 3 I CA 0.000 61.111 61.300 -0.315 0.000 1.566 3 I CB 0.000 37.785 38.000 -0.358 0.000 1.214 4 K N 4.145 124.234 120.400 -0.517 0.000 2.118 4 K HA 0.953 5.273 4.320 -0.000 0.000 0.254 4 K C -1.289 175.060 176.600 -0.418 0.000 0.961 4 K CA -1.308 54.768 56.287 -0.352 0.000 0.876 4 K CB 2.788 35.175 32.500 -0.188 0.000 1.077 4 K HN 0.465 nan 8.250 nan 0.000 0.440 5 V N 2.576 122.358 119.914 -0.220 0.000 2.697 5 V HA 0.329 4.449 4.120 -0.000 0.000 0.296 5 V C -1.340 174.723 176.094 -0.053 0.000 1.140 5 V CA -0.771 61.459 62.300 -0.116 0.000 0.921 5 V CB 1.714 33.481 31.823 -0.092 0.000 1.036 5 V HN 0.756 nan 8.190 nan 0.000 0.438 6 R N 3.863 124.354 120.500 -0.014 0.000 2.535 6 R HA 0.738 5.078 4.340 -0.000 0.000 0.274 6 R C -1.545 174.769 176.300 0.022 0.000 1.090 6 R CA -0.847 55.244 56.100 -0.014 0.000 0.930 6 R CB 2.964 33.250 30.300 -0.023 0.000 1.223 6 R HN 0.801 nan 8.270 nan 0.000 0.441 7 E N 2.670 122.876 120.200 0.009 0.000 2.335 7 E HA 0.235 4.584 4.350 -0.000 0.000 0.280 7 E C -0.946 175.662 176.600 0.014 0.000 0.918 7 E CA -1.132 55.305 56.400 0.062 0.000 0.765 7 E CB 1.698 31.523 29.700 0.209 0.000 1.218 7 E HN 0.483 nan 8.360 nan 0.000 0.425 8 N N 1.295 120.024 118.700 0.049 0.000 2.294 8 N HA 0.052 4.792 4.740 -0.000 0.000 0.248 8 N C -0.373 175.181 175.510 0.074 0.000 1.300 8 N CA -0.380 52.688 53.050 0.031 0.000 0.925 8 N CB 0.089 38.597 38.487 0.036 0.000 1.188 8 N HN 0.534 nan 8.380 nan 0.000 0.512 9 E N -0.981 119.251 120.200 0.054 0.000 2.513 9 E HA -0.119 4.231 4.350 -0.000 0.000 0.156 9 E C -2.220 174.458 176.600 0.130 0.000 1.740 9 E CA 0.202 56.660 56.400 0.097 0.000 0.646 9 E CB -1.526 28.255 29.700 0.135 0.000 1.080 9 E HN 0.510 nan 8.360 nan 0.000 0.345 10 P HA 0.141 nan 4.420 nan 0.000 0.270 10 P C -0.188 177.070 177.300 -0.070 0.000 1.221 10 P CA 0.292 63.232 63.100 -0.267 0.000 0.788 10 P CB 0.270 31.863 31.700 -0.179 0.000 0.904 11 F N -2.778 117.176 119.950 0.006 0.000 2.652 11 F HA 0.243 4.770 4.527 -0.000 0.000 0.320 11 F C -0.574 175.230 175.800 0.007 0.000 1.115 11 F CA -1.189 56.815 58.000 0.007 0.000 1.053 11 F CB 0.276 39.282 39.000 0.008 0.000 1.297 11 F HN 0.010 nan 8.300 nan 0.000 0.471 12 D N 3.327 123.808 120.400 0.134 0.000 2.606 12 D HA 0.270 4.910 4.640 -0.000 0.000 0.234 12 D C -0.444 175.931 176.300 0.124 0.000 1.140 12 D CA 0.859 54.905 54.000 0.076 0.000 1.182 12 D CB 0.983 41.816 40.800 0.054 0.000 1.130 12 D HN 0.529 nan 8.370 nan 0.000 0.485 13 V N 0.141 120.149 119.914 0.157 0.000 2.946 13 V HA 0.464 4.584 4.120 -0.000 0.000 0.258 13 V C -1.775 174.444 176.094 0.209 0.000 1.726 13 V CA -0.830 61.578 62.300 0.180 0.000 0.940 13 V CB 1.868 33.816 31.823 0.207 0.000 1.309 13 V HN 0.331 nan 8.190 nan 0.000 0.458 14 A N 5.833 128.735 122.820 0.137 0.000 2.350 14 A HA 0.831 5.151 4.320 -0.000 0.000 0.324 14 A C -0.349 177.319 177.584 0.141 0.000 1.118 14 A CA -0.696 51.418 52.037 0.128 0.000 0.783 14 A CB 1.504 20.537 19.000 0.056 0.000 1.236 14 A HN 1.130 nan 8.150 nan 0.000 0.457 15 L N 3.049 124.373 121.223 0.168 0.000 2.544 15 L HA 0.088 4.428 4.340 -0.000 0.000 0.240 15 L C 1.703 178.667 176.870 0.158 0.000 1.421 15 L CA -0.040 54.898 54.840 0.163 0.000 1.206 15 L CB -0.811 41.370 42.059 0.202 0.000 1.463 15 L HN 0.860 nan 8.230 nan 0.000 0.437 16 R N 0.407 120.976 120.500 0.116 0.000 2.120 16 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 16 R C 1.982 178.359 176.300 0.127 0.000 1.123 16 R CA 1.217 57.379 56.100 0.103 0.000 0.975 16 R CB -0.067 30.275 30.300 0.070 0.000 0.866 16 R HN 0.390 nan 8.270 nan 0.000 0.446 17 R N -0.414 120.152 120.500 0.110 0.000 2.226 17 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 17 R C 1.682 178.053 176.300 0.118 0.000 1.161 17 R CA 1.270 57.421 56.100 0.085 0.000 0.997 17 R CB -0.770 29.559 30.300 0.048 0.000 0.870 17 R HN 0.183 nan 8.270 nan 0.000 0.465 18 F N 2.287 122.249 119.950 0.020 0.000 2.026 18 F HA -0.224 4.303 4.527 -0.000 0.000 0.296 18 F C 1.847 177.656 175.800 0.015 0.000 1.133 18 F CA 1.855 59.866 58.000 0.018 0.000 1.188 18 F CB -0.320 38.693 39.000 0.022 0.000 0.968 18 F HN -0.012 nan 8.300 nan 0.000 0.476 19 K N -0.358 120.265 120.400 0.373 0.000 2.362 19 K HA -0.091 4.229 4.320 -0.000 0.000 0.200 19 K C 1.404 178.085 176.600 0.135 0.000 1.046 19 K CA 1.138 57.553 56.287 0.214 0.000 0.952 19 K CB -0.385 32.176 32.500 0.101 0.000 0.753 19 K HN 0.162 nan 8.250 nan 0.000 0.466 20 R N 0.973 121.542 120.500 0.116 0.000 2.555 20 R HA 0.122 4.462 4.340 -0.000 0.000 0.272 20 R C 0.425 176.755 176.300 0.049 0.000 1.089 20 R CA 0.041 56.182 56.100 0.069 0.000 1.126 20 R CB 0.456 30.789 30.300 0.056 0.000 1.250 20 R HN 0.097 nan 8.270 nan 0.000 0.551 21 S N -1.395 114.338 115.700 0.056 0.000 3.073 21 S HA 0.177 4.647 4.470 -0.000 0.000 0.252 21 S C 0.218 174.830 174.600 0.020 0.000 0.953 21 S CA -0.119 58.087 58.200 0.011 0.000 1.105 21 S CB -0.309 62.861 63.200 -0.050 0.000 1.070 21 S HN 0.483 nan 8.310 nan 0.000 0.574 22 C N -1.412 117.919 119.300 0.052 0.000 3.359 22 C HA 0.389 4.849 4.460 -0.000 0.000 0.181 22 C C 0.982 176.007 174.990 0.057 0.000 2.598 22 C CA -0.216 58.835 59.018 0.056 0.000 0.988 22 C CB -0.571 27.221 27.740 0.086 0.000 1.361 22 C HN 0.317 nan 8.230 nan 0.000 0.669 23 E N 1.990 122.233 120.200 0.072 0.000 4.213 23 E HA 0.231 4.581 4.350 -0.000 0.000 0.562 23 E C 0.713 177.341 176.600 0.046 0.000 0.538 23 E CA 0.355 56.787 56.400 0.054 0.000 3.571 23 E CB -0.439 29.293 29.700 0.053 0.000 2.299 23 E HN 0.661 nan 8.360 nan 0.000 0.416 24 K N -0.756 119.667 120.400 0.039 0.000 1.779 24 K HA -0.291 4.029 4.320 -0.000 0.000 0.128 24 K C 0.436 177.053 176.600 0.029 0.000 1.288 24 K CA 1.246 57.553 56.287 0.033 0.000 0.398 24 K CB -1.503 31.019 32.500 0.038 0.000 0.609 24 K HN 0.485 nan 8.250 nan 0.000 0.874 25 A N -0.276 122.561 122.820 0.028 0.000 2.407 25 A HA 0.391 4.711 4.320 -0.000 0.000 0.257 25 A C 1.618 179.218 177.584 0.027 0.000 1.131 25 A CA 2.098 54.150 52.037 0.026 0.000 0.803 25 A CB -0.827 18.187 19.000 0.023 0.000 1.083 25 A HN 1.700 nan 8.150 nan 0.000 0.512 26 G N -2.660 106.156 108.800 0.026 0.000 2.382 26 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.259 26 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.259 26 G C 0.794 175.711 174.900 0.029 0.000 1.009 26 G CA 1.568 46.684 45.100 0.026 0.000 0.625 26 G HN 1.470 nan 8.290 nan 0.000 0.541 27 V N 0.024 119.956 119.914 0.029 0.000 3.097 27 V HA 0.323 4.443 4.120 -0.000 0.000 0.223 27 V C 2.523 178.634 176.094 0.027 0.000 1.199 27 V CA 0.927 63.245 62.300 0.029 0.000 1.260 27 V CB -0.844 30.997 31.823 0.029 0.000 1.155 27 V HN 0.198 nan 8.190 nan 0.000 0.509 28 L N 0.952 122.189 121.223 0.025 0.000 2.189 28 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 28 L C 2.571 179.456 176.870 0.024 0.000 1.097 28 L CA 1.811 56.664 54.840 0.021 0.000 0.764 28 L CB -0.574 41.496 42.059 0.019 0.000 0.900 28 L HN 0.473 nan 8.230 nan 0.000 0.436 29 A N -0.683 122.153 122.820 0.027 0.000 1.903 29 A HA -0.170 4.150 4.320 -0.000 0.000 0.213 29 A C 2.266 179.874 177.584 0.040 0.000 1.185 29 A CA 1.060 53.116 52.037 0.030 0.000 0.628 29 A CB -0.387 18.630 19.000 0.028 0.000 0.830 29 A HN 0.418 nan 8.150 nan 0.000 0.446 30 E N 0.257 120.482 120.200 0.042 0.000 2.070 30 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 30 E C -0.168 176.467 176.600 0.059 0.000 1.004 30 E CA 1.514 57.947 56.400 0.056 0.000 0.805 30 E CB -0.091 29.639 29.700 0.050 0.000 0.744 30 E HN 0.271 nan 8.360 nan 0.000 0.451 31 V N 2.293 122.230 119.914 0.039 0.000 2.222 31 V HA 0.187 4.307 4.120 -0.000 0.000 0.253 31 V C 0.835 176.942 176.094 0.021 0.000 1.210 31 V CA 0.301 62.615 62.300 0.024 0.000 1.079 31 V CB 0.145 31.975 31.823 0.012 0.000 1.265 31 V HN 0.228 nan 8.190 nan 0.000 0.494 32 R N 1.641 122.161 120.500 0.033 0.000 2.468 32 R HA 0.241 4.581 4.340 -0.000 0.000 0.352 32 R C 0.828 177.153 176.300 0.042 0.000 0.858 32 R CA -0.263 55.856 56.100 0.031 0.000 1.108 32 R CB 0.566 30.887 30.300 0.036 0.000 1.741 32 R HN 0.455 nan 8.270 nan 0.000 0.504 33 R N 0.186 120.716 120.500 0.051 0.000 3.006 33 R HA 0.503 4.843 4.340 -0.000 0.000 0.150 33 R C -0.311 175.957 176.300 -0.054 0.000 1.285 33 R CA -0.383 55.763 56.100 0.077 0.000 0.813 33 R CB 0.653 31.113 30.300 0.267 0.000 1.582 33 R HN -0.015 nan 8.270 nan 0.000 0.441 34 R N 0.490 120.862 120.500 -0.213 0.000 2.922 34 R HA 0.256 4.596 4.340 -0.000 0.000 0.256 34 R C -1.125 174.585 176.300 -0.984 0.000 1.138 34 R CA -0.557 55.306 56.100 -0.396 0.000 0.995 34 R CB 1.301 31.492 30.300 -0.182 0.000 1.226 34 R HN 0.261 nan 8.270 nan 0.000 0.481 35 E N 1.252 121.090 120.200 -0.604 0.000 2.223 35 E HA 0.184 4.534 4.350 -0.000 0.000 0.282 35 E C -1.267 175.087 176.600 -0.410 0.000 1.046 35 E CA 0.119 56.195 56.400 -0.541 0.000 0.857 35 E CB 0.261 29.827 29.700 -0.224 0.000 1.055 35 E HN 0.321 nan 8.360 nan 0.000 0.409 36 F N 3.780 123.778 119.950 0.081 0.000 2.627 36 F HA 0.267 4.794 4.527 -0.000 0.000 0.344 36 F C 0.377 176.261 175.800 0.140 0.000 1.505 36 F CA -1.192 56.861 58.000 0.088 0.000 1.111 36 F CB -1.037 37.995 39.000 0.053 0.000 1.585 36 F HN 0.345 nan 8.300 nan 0.000 0.582 37 Y N 1.513 121.920 120.300 0.179 0.000 2.100 37 Y HA -0.304 4.246 4.550 -0.000 0.000 0.267 37 Y C 1.548 177.521 175.900 0.122 0.000 1.250 37 Y CA 2.519 60.693 58.100 0.123 0.000 1.105 37 Y CB 0.003 38.502 38.460 0.065 0.000 0.924 37 Y HN 0.338 nan 8.280 nan 0.000 0.508 38 E N -0.116 120.207 120.200 0.205 0.000 2.354 38 E HA 0.116 4.466 4.350 -0.000 0.000 0.260 38 E C 1.061 177.687 176.600 0.044 0.000 1.405 38 E CA 0.120 56.561 56.400 0.069 0.000 1.728 38 E CB 0.243 29.988 29.700 0.076 0.000 1.471 38 E HN 0.400 nan 8.360 nan 0.000 0.441 39 K N -0.119 120.305 120.400 0.040 0.000 2.410 39 K HA 0.185 4.505 4.320 -0.000 0.000 0.204 39 K C -1.244 175.279 176.600 -0.129 0.000 1.268 39 K CA 0.186 56.404 56.287 -0.116 0.000 0.896 39 K CB -0.042 32.214 32.500 -0.405 0.000 1.401 39 K HN 0.044 nan 8.250 nan 0.000 0.479 40 P HA -0.137 nan 4.420 nan 0.000 0.215 40 P C 1.102 178.372 177.300 -0.052 0.000 1.157 40 P CA 1.938 65.014 63.100 -0.041 0.000 0.859 40 P CB -0.263 31.457 31.700 0.034 0.000 0.786 41 T N -1.763 112.754 114.554 -0.062 0.000 2.803 41 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 41 T C 1.428 176.094 174.700 -0.057 0.000 1.052 41 T CA 2.106 64.162 62.100 -0.072 0.000 1.136 41 T CB -1.994 66.810 68.868 -0.106 0.000 0.864 41 T HN 0.180 nan 8.240 nan 0.000 0.467 42 T N -1.003 113.516 114.554 -0.057 0.000 3.278 42 T HA 0.494 4.844 4.350 -0.000 0.000 0.251 42 T C 0.731 175.395 174.700 -0.059 0.000 1.039 42 T CA 0.135 62.204 62.100 -0.051 0.000 0.935 42 T CB 0.151 68.991 68.868 -0.046 0.000 1.034 42 T HN 0.443 nan 8.240 nan 0.000 0.575 43 E N 0.833 120.997 120.200 -0.061 0.000 2.932 43 E HA 0.214 4.564 4.350 -0.000 0.000 0.275 43 E C 1.637 178.208 176.600 -0.048 0.000 1.151 43 E CA -0.193 56.169 56.400 -0.062 0.000 1.978 43 E CB -0.316 29.329 29.700 -0.091 0.000 2.499 43 E HN 0.073 nan 8.360 nan 0.000 1.028 44 R N 1.140 121.612 120.500 -0.046 0.000 2.127 44 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 44 R C 1.259 177.543 176.300 -0.026 0.000 1.134 44 R CA 1.733 57.815 56.100 -0.030 0.000 0.975 44 R CB 0.037 30.326 30.300 -0.019 0.000 0.865 44 R HN -0.047 nan 8.270 nan 0.000 0.447 45 K N -0.373 120.008 120.400 -0.032 0.000 2.459 45 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 45 K C 1.466 178.050 176.600 -0.026 0.000 1.030 45 K CA 0.443 56.712 56.287 -0.029 0.000 1.026 45 K CB 0.299 32.778 32.500 -0.034 0.000 0.809 45 K HN 0.165 nan 8.250 nan 0.000 0.504 46 R N -0.350 120.133 120.500 -0.028 0.000 2.317 46 R HA 0.150 4.490 4.340 -0.000 0.000 0.208 46 R C 1.602 177.889 176.300 -0.021 0.000 0.914 46 R CA 0.257 56.342 56.100 -0.025 0.000 1.060 46 R CB 0.369 30.652 30.300 -0.029 0.000 1.015 46 R HN 0.076 nan 8.270 nan 0.000 0.498 47 A N 1.832 124.639 122.820 -0.020 0.000 1.984 47 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 47 A C 1.961 179.537 177.584 -0.014 0.000 1.173 47 A CA 0.871 52.898 52.037 -0.016 0.000 0.673 47 A CB 0.013 19.004 19.000 -0.015 0.000 0.830 47 A HN 0.183 nan 8.150 nan 0.000 0.453 48 K N 0.560 120.952 120.400 -0.014 0.000 2.148 48 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 48 K C 1.699 178.292 176.600 -0.012 0.000 1.050 48 K CA 1.695 57.975 56.287 -0.012 0.000 0.942 48 K CB -0.780 31.712 32.500 -0.013 0.000 0.724 48 K HN 0.209 nan 8.250 nan 0.000 0.446 49 A N 0.720 123.532 122.820 -0.013 0.000 1.933 49 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 49 A C 1.764 179.342 177.584 -0.011 0.000 1.175 49 A CA 1.694 53.723 52.037 -0.012 0.000 0.628 49 A CB -0.569 18.422 19.000 -0.014 0.000 0.814 49 A HN 0.352 nan 8.150 nan 0.000 0.444 50 S N -0.921 114.772 115.700 -0.012 0.000 2.618 50 S HA 0.509 4.979 4.470 -0.000 0.000 0.242 50 S C 0.783 175.378 174.600 -0.009 0.000 0.972 50 S CA 0.353 58.547 58.200 -0.010 0.000 1.004 50 S CB 0.291 63.484 63.200 -0.011 0.000 0.778 50 S HN 0.748 nan 8.310 nan 0.000 0.459 51 A N -0.124 122.691 122.820 -0.009 0.000 2.628 51 A HA 0.421 4.741 4.320 -0.000 0.000 0.267 51 A C 1.185 178.765 177.584 -0.007 0.000 1.159 51 A CA -0.113 51.919 52.037 -0.008 0.000 0.972 51 A CB 0.092 19.087 19.000 -0.008 0.000 1.211 51 A HN 0.334 nan 8.150 nan 0.000 0.576 52 V N -1.042 118.868 119.914 -0.008 0.000 2.992 52 V HA 0.300 4.420 4.120 -0.000 0.000 0.250 52 V C 0.325 176.415 176.094 -0.006 0.000 1.090 52 V CA 1.378 63.674 62.300 -0.007 0.000 1.101 52 V CB -0.029 31.790 31.823 -0.007 0.000 0.743 52 V HN 0.347 nan 8.190 nan 0.000 0.468 53 K N 0.000 120.396 120.400 -0.006 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 53 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543