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 3ag4_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.582 177.584 -0.004 0.000 1.274 6 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 6 A CB 0.000 19.001 19.000 0.002 0.000 0.831 7 P HA 0.410 nan 4.420 nan 0.000 0.267 7 P C -0.353 176.930 177.300 -0.027 0.000 1.205 7 P CA 0.143 63.223 63.100 -0.032 0.000 0.765 7 P CB 0.683 32.340 31.700 -0.071 0.000 0.828 8 D N 1.191 121.588 120.400 -0.005 0.000 2.511 8 D HA 0.027 4.667 4.640 -0.000 0.000 0.276 8 D C 0.942 177.221 176.300 -0.034 0.000 1.220 8 D CA -0.654 53.351 54.000 0.008 0.000 1.077 8 D CB -0.152 40.675 40.800 0.046 0.000 1.126 8 D HN 0.259 nan 8.370 nan 0.000 0.583 9 F N 0.166 120.013 119.950 -0.172 0.000 2.120 9 F HA -0.302 4.225 4.527 -0.000 0.000 0.300 9 F C 2.238 177.956 175.800 -0.137 0.000 1.095 9 F CA 1.925 59.844 58.000 -0.135 0.000 1.249 9 F CB -0.038 38.825 39.000 -0.228 0.000 0.995 9 F HN 0.279 nan 8.300 nan 0.000 0.480 10 H N -0.343 118.872 119.070 0.243 0.000 2.363 10 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 10 H C 1.888 177.207 175.328 -0.015 0.000 1.074 10 H CA 1.422 57.558 56.048 0.147 0.000 1.354 10 H CB -0.848 29.012 29.762 0.165 0.000 1.397 10 H HN 0.313 nan 8.280 nan 0.000 0.516 11 D N 1.354 121.782 120.400 0.046 0.000 2.104 11 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 11 D C 2.024 178.215 176.300 -0.182 0.000 0.994 11 D CA 1.177 55.149 54.000 -0.046 0.000 0.830 11 D CB -0.038 40.735 40.800 -0.046 0.000 0.959 11 D HN 0.377 nan 8.370 nan 0.000 0.452 12 K N -0.883 119.299 120.400 -0.362 0.000 2.116 12 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 12 K C 1.491 177.562 176.600 -0.881 0.000 1.052 12 K CA 0.788 56.666 56.287 -0.680 0.000 0.952 12 K CB 0.125 32.010 32.500 -1.026 0.000 0.729 12 K HN 0.220 nan 8.250 nan 0.000 0.446 13 Y N -0.998 119.077 120.300 -0.376 0.000 2.430 13 Y HA 0.243 4.793 4.550 -0.000 0.000 0.254 13 Y C 2.095 177.898 175.900 -0.162 0.000 1.088 13 Y CA -0.208 57.670 58.100 -0.370 0.000 1.267 13 Y CB -0.390 37.616 38.460 -0.756 0.000 1.204 13 Y HN 0.033 nan 8.280 nan 0.000 0.515 14 G N 1.696 110.524 108.800 0.046 0.000 2.783 14 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.225 14 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.225 14 G C 1.651 176.601 174.900 0.083 0.000 1.191 14 G CA 2.050 47.221 45.100 0.120 0.000 0.774 14 G HN 0.324 nan 8.290 nan 0.000 0.632 15 N N 0.989 119.711 118.700 0.037 0.000 2.216 15 N HA 0.015 4.755 4.740 -0.000 0.000 0.183 15 N C 2.479 178.017 175.510 0.045 0.000 1.017 15 N CA 1.290 54.360 53.050 0.033 0.000 0.861 15 N CB -0.469 38.022 38.487 0.007 0.000 0.986 15 N HN 0.404 nan 8.380 nan 0.000 0.428 16 A N 0.663 123.514 122.820 0.051 0.000 1.929 16 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 16 A C 2.496 180.125 177.584 0.075 0.000 1.176 16 A CA 0.821 52.894 52.037 0.060 0.000 0.628 16 A CB -0.604 18.441 19.000 0.074 0.000 0.816 16 A HN 0.068 nan 8.150 nan 0.000 0.444 17 V N -0.096 119.879 119.914 0.100 0.000 2.295 17 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 17 V C 2.489 178.644 176.094 0.101 0.000 1.049 17 V CA 2.007 64.376 62.300 0.114 0.000 1.024 17 V CB -0.799 31.132 31.823 0.180 0.000 0.648 17 V HN 0.585 nan 8.190 nan 0.000 0.447 18 L N 0.817 122.096 121.223 0.094 0.000 1.989 18 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 18 L C 2.483 179.397 176.870 0.073 0.000 1.071 18 L CA 2.572 57.460 54.840 0.079 0.000 0.749 18 L CB -1.117 40.980 42.059 0.065 0.000 0.890 18 L HN 0.238 nan 8.230 nan 0.000 0.431 19 A N -0.979 121.880 122.820 0.065 0.000 1.865 19 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 19 A C 2.385 180.015 177.584 0.078 0.000 1.191 19 A CA 2.565 54.639 52.037 0.062 0.000 0.623 19 A CB -1.182 17.848 19.000 0.049 0.000 0.826 19 A HN 0.667 nan 8.150 nan 0.000 0.444 20 S N -0.624 115.123 115.700 0.079 0.000 2.436 20 S HA 0.119 4.589 4.470 -0.000 0.000 0.228 20 S C 1.984 176.672 174.600 0.147 0.000 1.014 20 S CA 0.911 59.168 58.200 0.096 0.000 0.950 20 S CB -0.874 62.363 63.200 0.061 0.000 0.784 20 S HN 0.693 nan 8.310 nan 0.000 0.504 21 G N 2.190 111.070 108.800 0.133 0.000 2.480 21 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.216 21 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.216 21 G C 1.685 176.707 174.900 0.203 0.000 1.200 21 G CA 0.982 46.188 45.100 0.178 0.000 0.782 21 G HN 0.718 nan 8.290 nan 0.000 0.554 22 A N -0.013 122.889 122.820 0.136 0.000 1.883 22 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 22 A C 2.538 180.196 177.584 0.122 0.000 1.186 22 A CA 2.599 54.700 52.037 0.108 0.000 0.624 22 A CB -1.076 17.966 19.000 0.071 0.000 0.822 22 A HN 0.322 nan 8.150 nan 0.000 0.444 23 T N -0.857 113.778 114.554 0.135 0.000 2.674 23 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 23 T C 1.626 176.428 174.700 0.170 0.000 1.039 23 T CA 1.633 63.811 62.100 0.129 0.000 1.150 23 T CB -0.421 68.519 68.868 0.121 0.000 0.864 23 T HN 0.474 nan 8.240 nan 0.000 0.427 24 F N 1.154 121.142 119.950 0.064 0.000 2.095 24 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 24 F C 2.675 178.547 175.800 0.120 0.000 1.104 24 F CA 1.015 59.059 58.000 0.073 0.000 1.232 24 F CB -0.998 38.040 39.000 0.063 0.000 0.987 24 F HN 0.246 nan 8.300 nan 0.000 0.475 25 C N -0.297 119.045 119.300 0.070 0.000 2.436 25 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 25 C C 2.788 177.839 174.990 0.101 0.000 1.241 25 C CA 1.478 60.532 59.018 0.060 0.000 1.721 25 C CB -1.310 26.520 27.740 0.150 0.000 2.043 25 C HN 0.389 nan 8.230 nan 0.000 0.472 26 V N 1.616 121.574 119.914 0.073 0.000 2.343 26 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 26 V C 2.868 179.007 176.094 0.074 0.000 1.051 26 V CA 2.276 64.623 62.300 0.078 0.000 1.036 26 V CB -1.326 30.528 31.823 0.051 0.000 0.654 26 V HN 0.708 nan 8.190 nan 0.000 0.451 27 A N -0.565 122.266 122.820 0.018 0.000 1.873 27 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 27 A C 2.455 180.035 177.584 -0.008 0.000 1.186 27 A CA 2.011 54.056 52.037 0.012 0.000 0.616 27 A CB -0.762 18.239 19.000 0.001 0.000 0.823 27 A HN 0.347 nan 8.150 nan 0.000 0.442 28 V N -1.782 118.032 119.914 -0.166 0.000 2.427 28 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 28 V C 2.059 178.104 176.094 -0.081 0.000 1.051 28 V CA 1.863 64.039 62.300 -0.208 0.000 1.048 28 V CB -0.566 30.932 31.823 -0.542 0.000 0.666 28 V HN 0.737 nan 8.190 nan 0.000 0.456 29 W N -0.479 120.781 121.300 -0.066 0.000 2.418 29 W HA -0.012 4.648 4.660 -0.000 0.000 0.292 29 W C 2.445 178.991 176.519 0.045 0.000 1.213 29 W CA 1.769 59.117 57.345 0.006 0.000 1.283 29 W CB -0.571 28.884 29.460 -0.009 0.000 1.119 29 W HN 0.037 nan 8.180 nan 0.000 0.542 30 V N -0.240 119.810 119.914 0.227 0.000 2.287 30 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 30 V C 1.842 178.022 176.094 0.143 0.000 1.053 30 V CA 2.160 64.552 62.300 0.152 0.000 1.027 30 V CB -1.220 30.669 31.823 0.109 0.000 0.646 30 V HN 0.264 nan 8.190 nan 0.000 0.447 31 Y N -0.069 120.241 120.300 0.016 0.000 2.114 31 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 31 Y C 2.634 178.536 175.900 0.002 0.000 1.143 31 Y CA 2.443 60.542 58.100 -0.001 0.000 1.135 31 Y CB -0.175 38.265 38.460 -0.034 0.000 0.980 31 Y HN 0.161 nan 8.280 nan 0.000 0.499 32 M N -0.066 119.567 119.600 0.056 0.000 2.149 32 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 32 M C 2.077 178.388 176.300 0.018 0.000 1.064 32 M CA 2.228 57.499 55.300 -0.049 0.000 1.102 32 M CB -0.399 32.105 32.600 -0.160 0.000 1.369 32 M HN 0.431 nan 8.290 nan 0.000 0.408 33 A N -0.587 122.327 122.820 0.157 0.000 2.066 33 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 33 A C 1.880 179.652 177.584 0.314 0.000 1.157 33 A CA 1.846 54.115 52.037 0.388 0.000 0.670 33 A CB -0.649 18.539 19.000 0.313 0.000 0.804 33 A HN 0.725 nan 8.150 nan 0.000 0.453 34 T N -6.117 108.482 114.554 0.075 0.000 2.986 34 T HA 0.175 4.525 4.350 -0.000 0.000 0.264 34 T C 1.143 175.793 174.700 -0.083 0.000 0.964 34 T CA 0.091 62.209 62.100 0.030 0.000 0.895 34 T CB 0.270 69.143 68.868 0.008 0.000 1.163 34 T HN 0.216 nan 8.240 nan 0.000 0.517 35 Q N 0.827 120.472 119.800 -0.258 0.000 2.164 35 Q HA 0.428 4.768 4.340 -0.000 0.000 0.226 35 Q C 1.388 177.169 176.000 -0.366 0.000 0.813 35 Q CA 0.194 55.763 55.803 -0.390 0.000 0.978 35 Q CB 1.223 29.468 28.738 -0.822 0.000 1.149 35 Q HN 0.834 nan 8.270 nan 0.000 0.489 36 I N -4.454 115.949 120.570 -0.279 0.000 3.936 36 I HA 0.536 4.706 4.170 -0.000 0.000 0.330 36 I C 0.754 176.799 176.117 -0.121 0.000 1.509 36 I CA 0.234 61.416 61.300 -0.196 0.000 1.126 36 I CB 0.633 38.523 38.000 -0.183 0.000 1.115 36 I HN 0.069 nan 8.210 nan 0.000 0.424 37 G N 2.154 110.894 108.800 -0.101 0.000 2.141 37 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.231 37 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.231 37 G C 0.113 174.941 174.900 -0.120 0.000 0.984 37 G CA -0.025 45.025 45.100 -0.083 0.000 0.660 37 G HN 0.457 nan 8.290 nan 0.000 0.525 38 I N 0.907 121.374 120.570 -0.171 0.000 2.683 38 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 38 I C 0.666 176.581 176.117 -0.336 0.000 1.175 38 I CA 0.076 61.171 61.300 -0.341 0.000 1.429 38 I CB 0.902 38.563 38.000 -0.564 0.000 1.371 38 I HN 0.114 nan 8.210 nan 0.000 0.569 39 E N 6.020 126.027 120.200 -0.323 0.000 2.055 39 E HA 0.129 4.479 4.350 -0.000 0.000 0.274 39 E C -0.234 176.237 176.600 -0.215 0.000 0.949 39 E CA -0.229 56.070 56.400 -0.169 0.000 0.775 39 E CB 0.447 30.090 29.700 -0.094 0.000 1.097 39 E HN 0.383 nan 8.360 nan 0.000 0.404 40 W N 3.126 124.422 121.300 -0.008 0.000 2.584 40 W HA 0.081 4.741 4.660 -0.000 0.000 0.264 40 W C 0.518 177.036 176.519 -0.002 0.000 1.264 40 W CA 0.135 57.480 57.345 -0.001 0.000 1.306 40 W CB 0.125 29.587 29.460 0.002 0.000 1.110 40 W HN 0.595 nan 8.180 nan 0.000 0.606 41 N N 0.382 119.194 118.700 0.186 0.000 2.681 41 N HA -0.133 4.607 4.740 -0.000 0.000 0.259 41 N C -2.421 173.157 175.510 0.113 0.000 1.066 41 N CA 0.515 53.630 53.050 0.108 0.000 0.717 41 N CB -0.801 37.723 38.487 0.061 0.000 0.885 41 N HN 0.005 nan 8.380 nan 0.000 0.547 42 P HA 0.137 nan 4.420 nan 0.000 0.274 42 P C -0.064 177.263 177.300 0.044 0.000 1.246 42 P CA -0.375 62.770 63.100 0.074 0.000 0.795 42 P CB 0.703 32.436 31.700 0.055 0.000 1.006 43 S N 1.254 116.971 115.700 0.028 0.000 2.558 43 S HA 0.030 4.500 4.470 -0.000 0.000 0.293 43 S C -1.283 173.327 174.600 0.016 0.000 1.292 43 S CA -0.829 57.382 58.200 0.018 0.000 1.063 43 S CB -0.413 62.793 63.200 0.010 0.000 0.831 43 S HN 0.270 nan 8.310 nan 0.000 0.499 44 P HA 0.027 nan 4.420 nan 0.000 0.226 44 P C 0.003 177.309 177.300 0.010 0.000 1.153 44 P CA 0.177 63.285 63.100 0.012 0.000 0.777 44 P CB -0.146 31.560 31.700 0.009 0.000 0.794 45 V N 0.724 120.643 119.914 0.008 0.000 2.617 45 V HA 0.189 4.309 4.120 -0.000 0.000 0.304 45 V C 1.885 177.982 176.094 0.005 0.000 1.040 45 V CA 1.518 63.822 62.300 0.006 0.000 1.149 45 V CB -0.690 31.136 31.823 0.004 0.000 0.914 45 V HN 0.517 nan 8.190 nan 0.000 0.487 46 G N 4.747 113.551 108.800 0.006 0.000 2.205 46 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.269 46 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.269 46 G C 0.905 175.809 174.900 0.006 0.000 0.977 46 G CA 1.207 46.310 45.100 0.005 0.000 0.652 46 G HN 1.014 nan 8.290 nan 0.000 0.539 47 R N -2.008 118.497 120.500 0.009 0.000 2.573 47 R HA 0.563 4.903 4.340 -0.000 0.000 0.224 47 R C 0.288 176.596 176.300 0.013 0.000 0.904 47 R CA 0.291 56.397 56.100 0.010 0.000 0.995 47 R CB 0.571 30.877 30.300 0.010 0.000 1.430 47 R HN 0.337 nan 8.270 nan 0.000 0.631 48 V N 2.381 122.304 119.914 0.015 0.000 2.435 48 V HA 0.339 4.459 4.120 -0.000 0.000 0.290 48 V C -0.413 175.693 176.094 0.020 0.000 1.030 48 V CA -0.595 61.716 62.300 0.018 0.000 0.881 48 V CB 1.855 33.689 31.823 0.018 0.000 0.983 48 V HN 0.247 nan 8.190 nan 0.000 0.445 49 T N 6.995 121.562 114.554 0.022 0.000 2.727 49 T HA 0.307 4.657 4.350 -0.000 0.000 0.295 49 T C -2.159 172.561 174.700 0.034 0.000 0.915 49 T CA -0.644 61.471 62.100 0.025 0.000 1.066 49 T CB 0.567 69.448 68.868 0.023 0.000 0.891 49 T HN 0.490 nan 8.240 nan 0.000 0.516 50 P HA 0.217 nan 4.420 nan 0.000 0.266 50 P C -0.314 177.029 177.300 0.070 0.000 1.195 50 P CA -0.298 62.837 63.100 0.059 0.000 0.768 50 P CB 0.551 32.289 31.700 0.063 0.000 0.838 51 K N 1.800 122.257 120.400 0.095 0.000 2.375 51 K HA 0.227 4.547 4.320 -0.000 0.000 0.249 51 K C -0.406 176.283 176.600 0.149 0.000 0.942 51 K CA -0.747 55.596 56.287 0.094 0.000 0.806 51 K CB 1.248 33.792 32.500 0.073 0.000 1.227 51 K HN 0.258 nan 8.250 nan 0.000 0.430 52 E N 3.689 123.939 120.200 0.083 0.000 2.529 52 E HA -0.120 4.230 4.350 -0.000 0.000 0.259 52 E C 0.151 176.789 176.600 0.065 0.000 0.966 52 E CA 0.479 56.888 56.400 0.015 0.000 0.937 52 E CB 0.254 29.918 29.700 -0.059 0.000 0.923 52 E HN 0.720 nan 8.360 nan 0.000 0.468 53 W N 3.803 125.103 121.300 0.002 0.000 2.873 53 W HA 0.213 4.873 4.660 -0.000 0.000 0.282 53 W C 0.772 177.291 176.519 0.001 0.000 1.118 53 W CA -0.499 56.847 57.345 0.001 0.000 1.480 53 W CB 0.045 29.506 29.460 0.002 0.000 0.954 53 W HN 0.282 nan 8.180 nan 0.000 0.591 54 R N 0.000 119.965 120.500 -0.891 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.621 56.100 -0.799 0.000 0.921 54 R CB 0.000 29.604 30.300 -1.161 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535