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 1fd4_1_H DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 I N 1.254 121.831 120.570 0.012 0.000 2.548 2 I HA 0.611 4.781 4.170 -0.001 0.000 0.287 2 I C 0.497 176.622 176.117 0.013 0.000 1.103 2 I CA -0.196 61.111 61.300 0.013 0.000 1.049 2 I CB 1.036 39.046 38.000 0.017 0.000 1.232 2 I HN 1.005 nan 8.210 nan 0.000 0.429 3 G N 4.209 113.016 108.800 0.011 0.000 4.000 3 G HA2 0.253 4.212 3.960 -0.001 0.000 0.260 3 G HA3 0.253 4.212 3.960 -0.001 0.000 0.260 3 G C -0.442 174.463 174.900 0.008 0.000 1.047 3 G CA -0.107 44.999 45.100 0.010 0.000 0.860 3 G HN 0.670 nan 8.290 nan 0.000 0.464 4 D N -1.075 119.330 120.400 0.008 0.000 2.819 4 D HA 0.513 5.153 4.640 -0.001 0.000 0.232 4 D C -1.742 174.562 176.300 0.007 0.000 1.160 4 D CA -1.732 52.272 54.000 0.006 0.000 0.858 4 D CB 3.125 43.927 40.800 0.004 0.000 1.610 4 D HN -0.122 nan 8.370 nan 0.000 0.481 5 P HA -0.109 nan 4.420 nan 0.000 0.221 5 P C 1.350 178.653 177.300 0.005 0.000 1.150 5 P CA 0.313 63.416 63.100 0.004 0.000 0.800 5 P CB 0.272 31.971 31.700 -0.002 0.000 0.787 6 V N 0.355 120.271 119.914 0.003 0.000 2.323 6 V HA -0.181 3.939 4.120 -0.001 0.000 0.244 6 V C 2.536 178.634 176.094 0.006 0.000 1.041 6 V CA 2.548 64.850 62.300 0.003 0.000 1.025 6 V CB -1.850 29.974 31.823 0.002 0.000 0.656 6 V HN 0.168 nan 8.190 nan 0.000 0.451 7 T N -1.008 113.550 114.554 0.007 0.000 2.708 7 T HA -0.271 4.078 4.350 -0.001 0.000 0.266 7 T C 1.998 176.705 174.700 0.012 0.000 1.037 7 T CA 1.702 63.807 62.100 0.009 0.000 1.146 7 T CB -0.755 68.118 68.868 0.008 0.000 0.865 7 T HN 0.597 nan 8.240 nan 0.000 0.435 8 c N 1.267 119.876 118.600 0.014 0.000 2.385 8 c HA -0.105 4.465 4.570 -0.001 0.000 0.275 8 c C 2.573 176.677 174.090 0.023 0.000 1.207 8 c CA 0.903 57.244 56.329 0.021 0.000 1.760 8 c CB -1.536 40.988 42.510 0.023 0.000 2.051 8 c HN 0.567 nan 8.230 nan 0.000 0.467 9 L N 0.177 121.410 121.223 0.017 0.000 2.209 9 L HA 0.031 4.371 4.340 -0.001 0.000 0.207 9 L C 2.557 179.436 176.870 0.015 0.000 1.094 9 L CA 1.381 56.232 54.840 0.017 0.000 0.790 9 L CB -0.671 41.395 42.059 0.011 0.000 0.932 9 L HN 0.226 nan 8.230 nan 0.000 0.447 10 K N 0.507 120.914 120.400 0.011 0.000 2.280 10 K HA -0.144 4.175 4.320 -0.001 0.000 0.202 10 K C 2.200 178.807 176.600 0.011 0.000 1.047 10 K CA 1.457 57.750 56.287 0.010 0.000 0.942 10 K CB -0.010 32.495 32.500 0.007 0.000 0.739 10 K HN 0.330 nan 8.250 nan 0.000 0.457 11 S N -2.069 113.639 115.700 0.014 0.000 2.456 11 S HA 0.167 4.637 4.470 -0.001 0.000 0.224 11 S C 1.384 175.995 174.600 0.017 0.000 1.035 11 S CA 0.538 58.746 58.200 0.014 0.000 0.940 11 S CB 0.399 63.607 63.200 0.014 0.000 0.799 11 S HN 0.430 nan 8.310 nan 0.000 0.508 12 G N 0.406 109.220 108.800 0.024 0.000 2.200 12 G HA2 0.222 4.182 3.960 -0.001 0.000 0.145 12 G HA3 0.222 4.182 3.960 -0.001 0.000 0.145 12 G C 0.144 175.073 174.900 0.048 0.000 1.021 12 G CA -0.046 45.072 45.100 0.031 0.000 0.720 12 G HN 0.982 nan 8.290 nan 0.000 0.494 13 A N -0.201 122.651 122.820 0.053 0.000 2.336 13 A HA 0.978 5.297 4.320 -0.001 0.000 0.291 13 A C 0.410 178.045 177.584 0.084 0.000 1.266 13 A CA -0.092 51.996 52.037 0.084 0.000 0.891 13 A CB 0.512 19.557 19.000 0.074 0.000 1.366 13 A HN 1.627 nan 8.150 nan 0.000 0.507 14 I N -3.706 116.925 120.570 0.101 0.000 3.002 14 I HA 0.680 4.849 4.170 -0.001 0.000 0.310 14 I C -1.214 174.928 176.117 0.042 0.000 1.087 14 I CA -0.881 60.453 61.300 0.057 0.000 1.017 14 I CB 1.925 39.945 38.000 0.033 0.000 1.226 14 I HN 0.414 nan 8.210 nan 0.000 0.443 15 c N 3.153 121.761 118.600 0.013 0.000 2.322 15 c HA 0.564 5.134 4.570 -0.001 0.000 0.324 15 c C -0.242 173.846 174.090 -0.003 0.000 1.284 15 c CA -0.203 56.133 56.329 0.012 0.000 1.606 15 c CB -0.033 42.474 42.510 -0.006 0.000 2.251 15 c HN 0.699 nan 8.230 nan 0.000 0.502 16 H N 3.589 122.605 119.070 -0.090 0.000 2.492 16 H HA 0.293 4.848 4.556 -0.001 0.000 0.345 16 H C -1.966 173.271 175.328 -0.151 0.000 1.136 16 H CA -1.626 54.335 56.048 -0.145 0.000 1.202 16 H CB 2.304 31.958 29.762 -0.180 0.000 1.524 16 H HN 0.294 nan 8.280 nan 0.000 0.506 17 P HA -0.200 nan 4.420 nan 0.000 0.216 17 P C 0.588 177.887 177.300 -0.001 0.000 1.157 17 P CA 1.492 64.491 63.100 -0.167 0.000 0.880 17 P CB 0.647 32.155 31.700 -0.321 0.000 0.791 18 V N -3.536 116.467 119.914 0.148 0.000 5.704 18 V HA 0.205 4.324 4.120 -0.001 0.000 0.094 18 V C 0.519 176.544 176.094 -0.114 0.000 0.856 18 V CA -0.307 61.992 62.300 -0.002 0.000 1.342 18 V CB -1.132 30.677 31.823 -0.024 0.000 2.430 18 V HN -0.121 nan 8.190 nan 0.000 0.384 19 F N 0.835 120.727 119.950 -0.097 0.000 2.535 19 F HA 0.488 5.014 4.527 -0.001 0.000 0.332 19 F C 0.278 175.700 175.800 -0.630 0.000 1.208 19 F CA -1.105 56.748 58.000 -0.244 0.000 1.330 19 F CB -0.539 38.366 39.000 -0.158 0.000 1.167 19 F HN 0.188 nan 8.300 nan 0.000 0.597 20 c N 2.404 120.927 118.600 -0.128 0.000 2.362 20 c HA 0.395 4.964 4.570 -0.001 0.000 0.363 20 c C -0.903 173.126 174.090 -0.102 0.000 1.220 20 c CA -0.537 55.654 56.329 -0.231 0.000 2.379 20 c CB 0.748 43.261 42.510 0.005 0.000 2.351 20 c HN 0.732 nan 8.230 nan 0.000 0.582 21 P HA 0.023 nan 4.420 nan 0.000 0.224 21 P C 0.595 177.956 177.300 0.100 0.000 1.268 21 P CA 0.879 63.969 63.100 -0.016 0.000 0.686 21 P CB 0.194 31.746 31.700 -0.246 0.000 0.830 22 R N -0.349 120.245 120.500 0.156 0.000 1.855 22 R HA 0.205 4.545 4.340 -0.001 0.000 0.168 22 R C 1.370 177.794 176.300 0.206 0.000 1.791 22 R CA 0.295 56.499 56.100 0.172 0.000 1.428 22 R CB -1.248 29.148 30.300 0.160 0.000 1.037 22 R HN 0.147 nan 8.270 nan 0.000 0.483 23 R N 1.476 122.129 120.500 0.254 0.000 4.609 23 R HA 0.171 4.510 4.340 -0.001 0.000 0.235 23 R C -1.079 175.224 176.300 0.005 0.000 1.836 23 R CA 0.088 56.252 56.100 0.106 0.000 1.564 23 R CB -0.556 29.759 30.300 0.025 0.000 1.382 23 R HN 0.328 nan 8.270 nan 0.000 0.776 24 Y N 0.495 120.804 120.300 0.015 0.000 2.391 24 Y HA 0.396 4.946 4.550 -0.001 0.000 0.341 24 Y C -0.301 175.604 175.900 0.008 0.000 0.965 24 Y CA -1.000 57.108 58.100 0.013 0.000 1.067 24 Y CB 2.363 40.834 38.460 0.018 0.000 1.199 24 Y HN 0.056 nan 8.280 nan 0.000 0.450 25 K N 2.329 122.780 120.400 0.085 0.000 2.323 25 K HA 0.255 4.575 4.320 -0.001 0.000 0.259 25 K C -0.646 175.994 176.600 0.068 0.000 0.947 25 K CA -0.972 55.349 56.287 0.058 0.000 0.819 25 K CB 1.493 34.001 32.500 0.012 0.000 1.109 25 K HN 0.420 nan 8.250 nan 0.000 0.429 26 Q N 4.766 124.602 119.800 0.061 0.000 2.239 26 Q HA -0.018 4.321 4.340 -0.001 0.000 0.286 26 Q C 0.354 176.377 176.000 0.039 0.000 1.102 26 Q CA 0.484 56.318 55.803 0.052 0.000 0.936 26 Q CB 0.389 29.152 28.738 0.041 0.000 1.127 26 Q HN 0.912 nan 8.270 nan 0.000 0.380 27 I N 1.079 121.673 120.570 0.040 0.000 3.526 27 I HA 0.409 4.578 4.170 -0.001 0.000 0.294 27 I C 0.732 176.864 176.117 0.025 0.000 1.229 27 I CA 0.439 61.756 61.300 0.029 0.000 1.408 27 I CB 0.633 38.650 38.000 0.028 0.000 1.127 27 I HN 0.531 nan 8.210 nan 0.000 0.439 28 G N 1.068 109.885 108.800 0.029 0.000 2.635 28 G HA2 0.481 4.441 3.960 -0.001 0.000 0.194 28 G HA3 0.481 4.441 3.960 -0.001 0.000 0.194 28 G C -0.835 174.081 174.900 0.025 0.000 1.198 28 G CA 0.389 45.504 45.100 0.024 0.000 0.972 28 G HN 0.357 nan 8.290 nan 0.000 0.520 29 T N -3.727 110.840 114.554 0.022 0.000 2.831 29 T HA 0.527 4.877 4.350 -0.001 0.000 0.287 29 T C -0.640 174.071 174.700 0.018 0.000 1.070 29 T CA -0.335 61.777 62.100 0.020 0.000 1.010 29 T CB 1.653 70.531 68.868 0.016 0.000 1.264 29 T HN 0.917 nan 8.240 nan 0.000 0.532 30 c N 1.020 119.629 118.600 0.014 0.000 2.994 30 c HA 0.838 5.408 4.570 -0.001 0.000 0.250 30 c C 1.565 175.657 174.090 0.003 0.000 1.814 30 c CA 0.166 56.500 56.329 0.009 0.000 1.730 30 c CB -1.106 41.408 42.510 0.007 0.000 3.258 30 c HN 1.476 nan 8.230 nan 0.000 0.472 31 G N 1.439 110.242 108.800 0.005 0.000 2.952 31 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.226 31 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.226 31 G C -0.441 174.460 174.900 0.003 0.000 1.462 31 G CA -0.574 44.527 45.100 0.002 0.000 1.157 31 G HN 0.226 nan 8.290 nan 0.000 0.544 32 L N 3.758 124.980 121.223 -0.001 0.000 2.554 32 L HA 0.307 4.647 4.340 -0.001 0.000 0.293 32 L C -1.632 175.240 176.870 0.003 0.000 1.252 32 L CA -0.107 54.733 54.840 -0.000 0.000 0.862 32 L CB -0.240 41.816 42.059 -0.004 0.000 1.113 32 L HN 0.329 nan 8.230 nan 0.000 0.510 33 P HA 0.144 nan 4.420 nan 0.000 0.266 33 P C 0.789 178.096 177.300 0.011 0.000 1.195 33 P CA 1.113 64.218 63.100 0.009 0.000 0.768 33 P CB 0.816 32.522 31.700 0.009 0.000 0.838 34 G N 1.506 110.317 108.800 0.018 0.000 2.490 34 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.214 34 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.214 34 G C 0.423 175.336 174.900 0.023 0.000 1.151 34 G CA 0.217 45.331 45.100 0.023 0.000 0.684 34 G HN 0.857 nan 8.290 nan 0.000 0.518 35 T N 0.450 115.012 114.554 0.013 0.000 2.903 35 T HA 0.542 4.891 4.350 -0.001 0.000 0.314 35 T C -0.018 174.697 174.700 0.025 0.000 1.078 35 T CA 0.760 62.869 62.100 0.015 0.000 1.114 35 T CB 1.421 70.290 68.868 0.001 0.000 0.987 35 T HN 0.664 nan 8.240 nan 0.000 0.548 36 K N 0.921 121.343 120.400 0.036 0.000 2.477 36 K HA 0.537 4.857 4.320 -0.001 0.000 0.255 36 K C -1.183 175.443 176.600 0.043 0.000 0.952 36 K CA -0.942 55.366 56.287 0.035 0.000 0.826 36 K CB 2.217 34.733 32.500 0.027 0.000 1.331 36 K HN 0.738 nan 8.250 nan 0.000 0.437 37 c N 2.289 120.914 118.600 0.042 0.000 2.273 37 c HA 0.557 5.126 4.570 -0.001 0.000 0.328 37 c C -0.018 174.115 174.090 0.072 0.000 1.275 37 c CA -0.248 56.113 56.329 0.052 0.000 1.704 37 c CB -1.173 41.361 42.510 0.041 0.000 2.326 37 c HN 0.775 nan 8.230 nan 0.000 0.517 38 c N 6.018 124.683 118.600 0.108 0.000 2.435 38 c HA 0.852 5.422 4.570 -0.001 0.000 0.333 38 c C 0.152 174.398 174.090 0.261 0.000 1.202 38 c CA -0.463 55.976 56.329 0.184 0.000 1.830 38 c CB 0.948 43.579 42.510 0.202 0.000 2.326 38 c HN 1.059 nan 8.230 nan 0.000 0.507 39 K N 0.713 121.237 120.400 0.206 0.000 2.412 39 K HA 0.537 4.856 4.320 -0.001 0.000 0.267 39 K C -1.598 174.902 176.600 -0.166 0.000 0.923 39 K CA -0.574 55.744 56.287 0.052 0.000 0.747 39 K CB 1.360 33.879 32.500 0.032 0.000 1.450 39 K HN 0.764 nan 8.250 nan 0.000 0.346 40 K N 0.251 120.534 120.400 -0.195 0.000 2.409 40 K HA 0.583 4.902 4.320 -0.001 0.000 0.252 40 K C -2.637 173.899 176.600 -0.106 0.000 1.036 40 K CA -1.258 54.905 56.287 -0.207 0.000 0.871 40 K CB 0.681 33.002 32.500 -0.299 0.000 1.374 40 K HN 0.285 nan 8.250 nan 0.000 0.459 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.068 63.100 -0.053 0.000 0.000 41 P CB 0.000 31.673 31.700 -0.045 0.000 0.000