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 3f1f_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPILV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.020 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 K N 0.262 120.643 120.400 -0.032 0.000 2.952 3 K HA 0.536 4.856 4.320 0.000 0.000 0.323 3 K C 1.084 177.673 176.600 -0.019 0.000 1.003 3 K CA 0.199 56.437 56.287 -0.081 0.000 1.156 3 K CB -0.777 31.641 32.500 -0.136 0.000 1.339 3 K HN 0.512 nan 8.250 nan 0.000 0.516 4 H N 0.162 119.233 119.070 0.002 0.000 2.760 4 H HA -0.176 4.380 4.556 0.000 0.000 0.231 4 H C -1.372 173.957 175.328 0.003 0.000 1.018 4 H CA 1.353 57.402 56.048 0.002 0.000 1.430 4 H CB -1.419 28.344 29.762 0.002 0.000 1.930 4 H HN 0.383 nan 8.280 nan 0.000 0.981 5 P HA 0.104 nan 4.420 nan 0.000 0.268 5 P C -1.297 176.035 177.300 0.054 0.000 1.205 5 P CA 0.489 63.636 63.100 0.078 0.000 0.771 5 P CB 1.009 32.741 31.700 0.053 0.000 0.858 6 V N 3.869 123.807 119.914 0.039 0.000 2.891 6 V HA 0.295 4.415 4.120 0.000 0.000 0.304 6 V C -2.319 173.788 176.094 0.021 0.000 1.171 6 V CA -1.404 60.913 62.300 0.027 0.000 0.943 6 V CB 1.815 33.654 31.823 0.026 0.000 1.037 6 V HN 0.525 nan 8.190 nan 0.000 0.427 7 P HA 0.274 nan 4.420 nan 0.000 0.268 7 P C 0.242 177.549 177.300 0.011 0.000 1.204 7 P CA -0.309 62.799 63.100 0.013 0.000 0.768 7 P CB 0.897 32.604 31.700 0.011 0.000 0.842 8 K N 1.675 122.082 120.400 0.010 0.000 2.186 8 K HA 0.083 4.403 4.320 0.000 0.000 0.202 8 K C 0.189 176.793 176.600 0.007 0.000 1.052 8 K CA 1.308 57.601 56.287 0.009 0.000 0.965 8 K CB 0.333 32.838 32.500 0.008 0.000 0.746 8 K HN 0.180 nan 8.250 nan 0.000 0.457 9 K N 0.652 121.056 120.400 0.006 0.000 2.525 9 K HA 0.149 4.469 4.320 0.000 0.000 0.254 9 K C -1.513 175.090 176.600 0.004 0.000 0.934 9 K CA -0.709 55.581 56.287 0.005 0.000 0.802 9 K CB 1.731 34.234 32.500 0.004 0.000 1.295 9 K HN -0.001 nan 8.250 nan 0.000 0.433 10 K N 1.776 122.178 120.400 0.003 0.000 2.491 10 K HA 0.017 4.337 4.320 0.000 0.000 0.279 10 K C -0.563 176.038 176.600 0.001 0.000 1.026 10 K CA 0.579 56.867 56.287 0.001 0.000 1.070 10 K CB 0.220 32.720 32.500 -0.000 0.000 0.887 10 K HN 0.470 nan 8.250 nan 0.000 0.481 11 T N 3.130 117.684 114.554 0.001 0.000 2.908 11 T HA -0.067 4.283 4.350 0.000 0.000 0.301 11 T C 0.386 175.084 174.700 -0.003 0.000 1.019 11 T CA -0.105 61.995 62.100 0.000 0.000 1.152 11 T CB 0.868 69.736 68.868 0.000 0.000 0.966 11 T HN 0.666 nan 8.240 nan 0.000 0.540 12 S N 2.058 117.757 115.700 -0.002 0.000 2.558 12 S HA 0.006 4.476 4.470 0.000 0.000 0.288 12 S C 1.622 176.218 174.600 -0.008 0.000 1.318 12 S CA -0.538 57.659 58.200 -0.004 0.000 1.056 12 S CB 0.353 63.551 63.200 -0.003 0.000 0.853 12 S HN 0.792 nan 8.310 nan 0.000 0.505 13 K N 3.457 123.852 120.400 -0.009 0.000 2.280 13 K HA -0.063 4.257 4.320 0.000 0.000 0.202 13 K C 1.820 178.411 176.600 -0.015 0.000 1.047 13 K CA 1.418 57.697 56.287 -0.013 0.000 0.942 13 K CB -0.438 32.054 32.500 -0.013 0.000 0.739 13 K HN 0.545 nan 8.250 nan 0.000 0.457 14 A N 2.261 125.074 122.820 -0.012 0.000 1.855 14 A HA -0.066 4.254 4.320 0.000 0.000 0.213 14 A C 2.262 179.838 177.584 -0.012 0.000 1.195 14 A CA 1.052 53.081 52.037 -0.012 0.000 0.610 14 A CB -0.524 18.471 19.000 -0.009 0.000 0.837 14 A HN 0.379 nan 8.150 nan 0.000 0.444 15 R N 0.131 120.627 120.500 -0.008 0.000 2.159 15 R HA -0.187 4.153 4.340 0.000 0.000 0.237 15 R C 2.293 178.590 176.300 -0.005 0.000 1.131 15 R CA 1.731 57.829 56.100 -0.004 0.000 0.982 15 R CB -0.290 30.010 30.300 0.000 0.000 0.868 15 R HN 0.619 nan 8.270 nan 0.000 0.453 16 R N 0.388 120.881 120.500 -0.011 0.000 2.064 16 R HA -0.131 4.209 4.340 0.000 0.000 0.228 16 R C 1.261 177.544 176.300 -0.028 0.000 1.144 16 R CA 2.107 58.197 56.100 -0.018 0.000 0.932 16 R CB -0.417 29.868 30.300 -0.025 0.000 0.833 16 R HN 0.179 nan 8.270 nan 0.000 0.429 17 D N 0.638 121.018 120.400 -0.033 0.000 2.221 17 D HA -0.121 4.519 4.640 0.000 0.000 0.204 17 D C 1.766 178.044 176.300 -0.037 0.000 0.982 17 D CA 1.411 55.385 54.000 -0.043 0.000 0.857 17 D CB -0.230 40.548 40.800 -0.036 0.000 0.934 17 D HN 0.497 nan 8.370 nan 0.000 0.475 18 A N 0.992 123.795 122.820 -0.029 0.000 1.902 18 A HA -0.195 4.125 4.320 0.000 0.000 0.217 18 A C 2.184 179.749 177.584 -0.032 0.000 1.181 18 A CA 1.481 53.497 52.037 -0.034 0.000 0.623 18 A CB -0.541 18.447 19.000 -0.020 0.000 0.818 18 A HN 0.147 nan 8.150 nan 0.000 0.443 19 R N -0.191 120.310 120.500 0.002 0.000 2.152 19 R HA -0.085 4.255 4.340 0.000 0.000 0.232 19 R C 1.506 177.874 176.300 0.113 0.000 1.117 19 R CA 1.348 57.479 56.100 0.051 0.000 0.981 19 R CB -0.169 30.168 30.300 0.060 0.000 0.870 19 R HN 0.479 nan 8.270 nan 0.000 0.451 20 R N 0.018 120.555 120.500 0.062 0.000 2.325 20 R HA 0.041 4.381 4.340 0.000 0.000 0.214 20 R C 1.907 178.266 176.300 0.098 0.000 0.961 20 R CA 0.315 56.505 56.100 0.150 0.000 1.086 20 R CB 0.102 30.319 30.300 -0.139 0.000 1.037 20 R HN 0.141 nan 8.270 nan 0.000 0.493 21 S N 1.146 116.794 115.700 -0.088 0.000 2.378 21 S HA -0.251 4.219 4.470 0.000 0.000 0.229 21 S C 1.124 175.554 174.600 -0.283 0.000 1.052 21 S CA 1.697 59.713 58.200 -0.308 0.000 1.084 21 S CB -0.081 62.723 63.200 -0.660 0.000 0.950 21 S HN 0.580 nan 8.310 nan 0.000 0.440 22 H N -1.074 118.034 119.070 0.064 0.000 2.519 22 H HA 0.358 4.914 4.556 0.000 0.000 0.289 22 H C 1.502 176.815 175.328 -0.026 0.000 1.040 22 H CA 0.081 56.131 56.048 0.004 0.000 1.165 22 H CB -0.081 29.657 29.762 -0.040 0.000 1.462 22 H HN 0.468 nan 8.280 nan 0.000 0.555 23 H N 0.628 119.732 119.070 0.056 0.000 2.470 23 H HA 0.213 4.769 4.556 0.000 0.000 0.289 23 H C 1.344 176.690 175.328 0.031 0.000 1.033 23 H CA 0.537 56.610 56.048 0.042 0.000 1.331 23 H CB 0.169 29.942 29.762 0.018 0.000 1.414 23 H HN 0.429 nan 8.280 nan 0.000 0.545 24 A N 1.357 124.256 122.820 0.131 0.000 2.547 24 A HA 0.149 4.469 4.320 0.000 0.000 0.233 24 A C 0.503 178.123 177.584 0.059 0.000 1.067 24 A CA 0.032 52.116 52.037 0.079 0.000 0.763 24 A CB 0.007 19.039 19.000 0.053 0.000 1.007 24 A HN 0.244 nan 8.150 nan 0.000 0.506 25 L N 0.372 121.622 121.223 0.045 0.000 2.488 25 L HA 0.588 4.928 4.340 0.000 0.000 0.249 25 L C 0.903 177.788 176.870 0.026 0.000 1.151 25 L CA -0.334 54.526 54.840 0.033 0.000 0.806 25 L CB 1.018 43.094 42.059 0.029 0.000 1.261 25 L HN 0.853 nan 8.230 nan 0.000 0.484 26 T N -2.312 112.254 114.554 0.020 0.000 2.893 26 T HA 0.582 4.932 4.350 0.000 0.000 0.291 26 T C -2.570 172.139 174.700 0.015 0.000 1.028 26 T CA -1.692 60.419 62.100 0.017 0.000 0.995 26 T CB 1.301 70.178 68.868 0.016 0.000 1.051 26 T HN 0.371 nan 8.240 nan 0.000 0.470 27 P HA 0.268 nan 4.420 nan 0.000 0.268 27 P C -2.390 174.917 177.300 0.011 0.000 1.205 27 P CA -0.931 62.176 63.100 0.011 0.000 0.771 27 P CB -0.530 31.176 31.700 0.011 0.000 0.858 28 P HA 0.090 nan 4.420 nan 0.000 0.267 28 P C -0.026 177.281 177.300 0.011 0.000 1.200 28 P CA 0.072 63.178 63.100 0.010 0.000 0.772 28 P CB 0.444 32.148 31.700 0.008 0.000 0.855 29 I N 3.312 123.891 120.570 0.015 0.000 2.308 29 I HA 0.240 4.410 4.170 0.000 0.000 0.293 29 I C 0.699 176.823 176.117 0.012 0.000 1.078 29 I CA -0.068 61.242 61.300 0.016 0.000 1.292 29 I CB -0.829 37.186 38.000 0.024 0.000 1.423 29 I HN 0.227 nan 8.210 nan 0.000 0.493 30 L N 6.703 127.930 121.223 0.006 0.000 2.313 30 L HA 0.829 5.169 4.340 0.000 0.000 0.268 30 L C -0.183 176.685 176.870 -0.003 0.000 1.010 30 L CA -1.065 53.776 54.840 0.000 0.000 0.814 30 L CB 2.385 44.443 42.059 -0.001 0.000 1.304 30 L HN 0.452 nan 8.230 nan 0.000 0.441 31 V N -1.421 118.488 119.914 -0.008 0.000 3.087 31 V HA 0.599 4.719 4.120 0.000 0.000 0.306 31 V C -2.871 173.219 176.094 -0.006 0.000 1.187 31 V CA -2.240 60.054 62.300 -0.009 0.000 0.999 31 V CB 1.785 33.596 31.823 -0.019 0.000 1.049 31 V HN 0.485 nan 8.190 nan 0.000 0.431 32 P HA 0.441 nan 4.420 nan 0.000 0.275 32 P C -0.292 177.013 177.300 0.009 0.000 1.227 32 P CA -0.225 62.877 63.100 0.003 0.000 0.781 32 P CB 0.493 32.196 31.700 0.006 0.000 0.906 33 C N 2.759 122.067 119.300 0.012 0.000 2.365 33 C HA 0.501 4.961 4.460 0.000 0.000 0.349 33 C C -0.800 174.213 174.990 0.038 0.000 1.191 33 C CA -2.064 56.971 59.018 0.027 0.000 2.114 33 C CB 0.984 28.736 27.740 0.020 0.000 2.367 33 C HN 0.461 nan 8.230 nan 0.000 0.530 34 P HA -0.126 nan 4.420 nan 0.000 0.215 34 P C 0.829 178.164 177.300 0.059 0.000 1.153 34 P CA 1.640 64.782 63.100 0.072 0.000 0.853 34 P CB 0.329 32.105 31.700 0.127 0.000 0.788 35 E N 0.112 120.343 120.200 0.052 0.000 2.831 35 E HA -0.099 4.251 4.350 0.000 0.000 0.380 35 E C 1.346 177.958 176.600 0.019 0.000 0.805 35 E CA 0.357 56.773 56.400 0.028 0.000 2.277 35 E CB -1.399 28.303 29.700 0.003 0.000 1.035 35 E HN 0.181 nan 8.360 nan 0.000 0.559 36 C N 0.787 120.092 119.300 0.007 0.000 2.779 36 C HA 0.004 4.464 4.460 0.000 0.000 0.334 36 C C 1.720 176.714 174.990 0.007 0.000 1.406 36 C CA -0.041 58.980 59.018 0.004 0.000 2.281 36 C CB -0.030 27.708 27.740 -0.003 0.000 2.437 36 C HN 0.523 nan 8.230 nan 0.000 0.748 37 K N 0.928 121.331 120.400 0.005 0.000 2.487 37 K HA 0.172 4.492 4.320 0.000 0.000 0.192 37 K C 0.911 177.512 176.600 0.002 0.000 1.027 37 K CA 0.558 56.848 56.287 0.005 0.000 1.054 37 K CB -0.309 32.193 32.500 0.004 0.000 0.824 37 K HN 0.783 nan 8.250 nan 0.000 0.510 38 A N 1.077 123.896 122.820 -0.001 0.000 2.364 38 A HA 0.211 4.531 4.320 0.000 0.000 0.258 38 A C 0.212 177.793 177.584 -0.005 0.000 1.131 38 A CA 0.080 52.114 52.037 -0.005 0.000 0.800 38 A CB 0.212 19.207 19.000 -0.009 0.000 1.086 38 A HN 0.212 nan 8.150 nan 0.000 0.508 39 M N 0.402 119.997 119.600 -0.008 0.000 2.294 39 M HA 0.393 4.873 4.480 0.000 0.000 0.335 39 M C -0.359 175.932 176.300 -0.015 0.000 1.079 39 M CA 0.024 55.319 55.300 -0.009 0.000 0.982 39 M CB 1.290 33.886 32.600 -0.006 0.000 1.651 39 M HN 0.626 nan 8.290 nan 0.000 0.437 40 K N 2.585 122.975 120.400 -0.017 0.000 2.281 40 K HA 0.682 5.002 4.320 0.000 0.000 0.242 40 K C -2.564 174.024 176.600 -0.020 0.000 0.971 40 K CA -1.673 54.599 56.287 -0.026 0.000 0.834 40 K CB 2.046 34.525 32.500 -0.035 0.000 1.181 40 K HN 0.263 nan 8.250 nan 0.000 0.435 41 P HA 0.224 nan 4.420 nan 0.000 0.277 41 P C -2.582 174.710 177.300 -0.013 0.000 1.240 41 P CA -1.585 61.512 63.100 -0.005 0.000 0.798 41 P CB 0.040 31.743 31.700 0.006 0.000 0.979 42 P HA -0.039 nan 4.420 nan 0.000 0.270 42 P C -0.075 177.200 177.300 -0.041 0.000 1.227 42 P CA 0.505 63.530 63.100 -0.125 0.000 0.788 42 P CB -0.270 31.359 31.700 -0.117 0.000 0.926 43 H N -2.132 116.973 119.070 0.059 0.000 2.655 43 H HA -0.136 4.420 4.556 0.000 0.000 0.313 43 H C -0.434 174.898 175.328 0.006 0.000 1.141 43 H CA 1.226 57.316 56.048 0.070 0.000 1.138 43 H CB -2.525 27.271 29.762 0.058 0.000 1.446 43 H HN 0.470 nan 8.280 nan 0.000 0.415 44 T N -2.684 111.868 114.554 -0.002 0.000 3.143 44 T HA 0.456 4.806 4.350 0.000 0.000 0.312 44 T C 0.218 174.754 174.700 -0.273 0.000 0.986 44 T CA -0.802 61.233 62.100 -0.109 0.000 1.024 44 T CB 2.137 70.975 68.868 -0.051 0.000 1.030 44 T HN 0.074 nan 8.240 nan 0.000 0.448 45 V N 2.560 122.187 119.914 -0.478 0.000 2.617 45 V HA 0.310 4.430 4.120 0.000 0.000 0.304 45 V C 0.838 176.772 176.094 -0.267 0.000 1.040 45 V CA -0.020 61.947 62.300 -0.554 0.000 1.149 45 V CB 0.377 31.886 31.823 -0.525 0.000 0.914 45 V HN 1.218 nan 8.190 nan 0.000 0.487 46 C N 7.999 127.176 119.300 -0.206 0.000 2.985 46 C HA 0.683 5.143 4.460 0.000 0.000 0.314 46 C C -2.745 172.192 174.990 -0.089 0.000 1.215 46 C CA -1.797 57.150 59.018 -0.119 0.000 1.414 46 C CB 2.281 29.968 27.740 -0.089 0.000 1.842 46 C HN 0.768 nan 8.230 nan 0.000 0.477 47 P HA 0.178 nan 4.420 nan 0.000 0.267 47 P C 0.010 177.288 177.300 -0.037 0.000 1.200 47 P CA 1.302 64.375 63.100 -0.046 0.000 0.772 47 P CB 0.620 32.298 31.700 -0.036 0.000 0.855 48 E N -0.489 119.693 120.200 -0.029 0.000 4.028 48 E HA -0.214 4.136 4.350 0.000 0.000 0.343 48 E C -0.247 176.340 176.600 -0.022 0.000 0.700 48 E CA 1.618 58.005 56.400 -0.021 0.000 1.288 48 E CB -1.678 28.012 29.700 -0.018 0.000 1.677 48 E HN 0.584 nan 8.360 nan 0.000 0.424 49 C N -3.107 116.173 119.300 -0.033 0.000 3.242 49 C HA 0.956 5.416 4.460 0.000 0.000 0.121 49 C C 1.698 176.663 174.990 -0.042 0.000 2.619 49 C CA 0.252 59.249 59.018 -0.035 0.000 0.936 49 C CB 0.559 28.272 27.740 -0.045 0.000 1.552 49 C HN 0.860 nan 8.230 nan 0.000 0.649 50 G N -1.054 107.706 108.800 -0.065 0.000 2.253 50 G HA2 0.179 4.139 3.960 0.000 0.000 0.190 50 G HA3 0.179 4.139 3.960 0.000 0.000 0.190 50 G C -0.984 173.889 174.900 -0.044 0.000 1.274 50 G CA 0.308 45.373 45.100 -0.059 0.000 1.275 50 G HN 0.734 nan 8.290 nan 0.000 0.518 51 Y N -1.980 118.114 120.300 -0.345 0.000 2.437 51 Y HA 0.422 4.972 4.550 -0.000 0.000 0.338 51 Y C -1.697 173.812 175.900 -0.651 0.000 1.538 51 Y CA -0.515 57.168 58.100 -0.695 0.000 1.079 51 Y CB 0.847 39.079 38.460 -0.380 0.000 4.116 51 Y HN 1.323 nan 8.280 nan 0.000 0.233 52 Y N -0.079 120.190 120.300 -0.052 0.000 2.234 52 Y HA 0.668 5.218 4.550 -0.000 0.000 0.317 52 Y C -0.272 175.554 175.900 -0.123 0.000 1.220 52 Y CA -1.291 56.750 58.100 -0.098 0.000 1.311 52 Y CB 0.250 38.622 38.460 -0.146 0.000 1.266 52 Y HN 1.209 nan 8.280 nan 0.000 0.396 53 A N 0.000 122.907 122.820 0.146 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.100 52.037 0.105 0.000 0.836 53 A CB 0.000 19.036 19.000 0.061 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486