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 3k1f_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.585 177.584 0.002 0.000 1.274 25 A CA 0.000 52.037 52.037 0.001 0.000 0.836 25 A CB 0.000 19.001 19.000 0.002 0.000 0.831 26 T N 0.661 115.214 114.554 -0.001 0.000 3.704 26 T HA -0.174 4.176 4.350 0.000 0.000 0.388 26 T C 0.085 174.785 174.700 0.000 0.000 0.763 26 T CA 1.509 63.608 62.100 -0.001 0.000 2.005 26 T CB -2.290 66.580 68.868 0.003 0.000 1.752 26 T HN 1.738 nan 8.240 nan 0.000 0.747 27 L N -1.193 120.025 121.223 -0.008 0.000 2.328 27 L HA 0.527 4.867 4.340 0.000 0.000 0.280 27 L C 1.397 178.244 176.870 -0.038 0.000 1.111 27 L CA -0.676 54.158 54.840 -0.009 0.000 0.909 27 L CB 0.660 42.714 42.059 -0.008 0.000 1.277 27 L HN 0.057 nan 8.230 nan 0.000 0.433 28 K N 2.218 122.603 120.400 -0.025 0.000 2.186 28 K HA 0.119 4.439 4.320 0.000 0.000 0.202 28 K C -0.596 175.850 176.600 -0.256 0.000 1.052 28 K CA 0.825 57.055 56.287 -0.094 0.000 0.965 28 K CB 0.310 32.820 32.500 0.016 0.000 0.746 28 K HN 0.576 nan 8.250 nan 0.000 0.457 29 Y N -0.603 119.701 120.300 0.007 0.000 2.480 29 Y HA 0.385 4.935 4.550 0.000 0.000 0.329 29 Y C -0.965 174.939 175.900 0.007 0.000 1.127 29 Y CA -0.951 57.153 58.100 0.007 0.000 1.037 29 Y CB 1.782 40.247 38.460 0.008 0.000 1.320 29 Y HN -0.209 nan 8.280 nan 0.000 0.446 30 I N 2.834 123.506 120.570 0.170 0.000 2.569 30 I HA 0.310 4.480 4.170 0.000 0.000 0.290 30 I C -0.556 175.613 176.117 0.087 0.000 1.088 30 I CA -0.742 60.616 61.300 0.096 0.000 1.047 30 I CB 1.639 39.669 38.000 0.051 0.000 1.237 30 I HN 0.664 nan 8.210 nan 0.000 0.421 31 C N 4.224 123.561 119.300 0.062 0.000 2.649 31 C HA 0.554 5.014 4.460 0.000 0.000 0.377 31 C C 1.757 176.765 174.990 0.030 0.000 1.321 31 C CA 0.286 59.331 59.018 0.045 0.000 2.368 31 C CB 0.914 28.674 27.740 0.033 0.000 2.597 31 C HN 0.974 nan 8.230 nan 0.000 0.678 32 A N 2.019 124.851 122.820 0.020 0.000 1.887 32 A HA 0.128 4.448 4.320 0.000 0.000 0.212 32 A C 1.930 179.506 177.584 -0.014 0.000 1.198 32 A CA 1.081 53.121 52.037 0.005 0.000 0.628 32 A CB -0.563 18.440 19.000 0.004 0.000 0.847 32 A HN 0.898 nan 8.150 nan 0.000 0.449 33 E N -0.184 119.997 120.200 -0.032 0.000 2.005 33 E HA -0.146 4.204 4.350 0.000 0.000 0.191 33 E C 2.219 178.800 176.600 -0.031 0.000 0.987 33 E CA 1.750 58.118 56.400 -0.053 0.000 0.814 33 E CB -0.732 28.904 29.700 -0.107 0.000 0.772 33 E HN 0.779 nan 8.360 nan 0.000 0.453 34 C N -0.207 119.082 119.300 -0.019 0.000 2.437 34 C HA 0.102 4.562 4.460 0.000 0.000 0.283 34 C C 1.223 176.213 174.990 -0.001 0.000 1.424 34 C CA 0.109 59.123 59.018 -0.008 0.000 1.782 34 C CB -0.955 26.785 27.740 0.001 0.000 1.833 34 C HN 0.300 nan 8.230 nan 0.000 0.532 35 S N 0.922 116.624 115.700 0.002 0.000 3.445 35 S HA -0.174 4.296 4.470 0.000 0.000 0.319 35 S C 0.349 174.957 174.600 0.013 0.000 1.209 35 S CA 0.883 59.087 58.200 0.007 0.000 0.934 35 S CB -2.400 60.800 63.200 0.001 0.000 0.999 35 S HN 1.329 nan 8.310 nan 0.000 0.582 36 S N 0.114 115.824 115.700 0.017 0.000 2.578 36 S HA 0.611 5.081 4.470 0.000 0.000 0.283 36 S C -0.317 174.302 174.600 0.032 0.000 1.195 36 S CA -1.040 57.172 58.200 0.020 0.000 1.050 36 S CB 1.188 64.398 63.200 0.017 0.000 1.012 36 S HN 0.309 nan 8.310 nan 0.000 0.511 37 K N 1.514 121.934 120.400 0.033 0.000 2.383 37 K HA 0.161 4.481 4.320 0.000 0.000 0.286 37 K C 0.509 177.142 176.600 0.055 0.000 1.051 37 K CA -0.300 56.015 56.287 0.048 0.000 0.974 37 K CB 0.664 33.186 32.500 0.037 0.000 0.968 37 K HN 0.599 nan 8.250 nan 0.000 0.475 38 L N 2.663 123.936 121.223 0.083 0.000 2.168 38 L HA -0.045 4.295 4.340 0.000 0.000 0.203 38 L C 0.909 177.832 176.870 0.088 0.000 1.078 38 L CA 1.102 55.986 54.840 0.073 0.000 0.780 38 L CB 0.026 42.125 42.059 0.067 0.000 0.939 38 L HN 0.839 nan 8.230 nan 0.000 0.451 39 S N -0.188 115.598 115.700 0.144 0.000 3.486 39 S HA -0.205 4.265 4.470 0.000 0.000 0.371 39 S C 0.107 174.790 174.600 0.138 0.000 1.001 39 S CA 0.447 58.732 58.200 0.141 0.000 1.164 39 S CB -1.720 61.526 63.200 0.076 0.000 0.911 39 S HN 0.314 nan 8.310 nan 0.000 0.472 40 L N 1.813 123.133 121.223 0.163 0.000 2.334 40 L HA 0.431 4.771 4.340 0.000 0.000 0.277 40 L C 1.138 178.086 176.870 0.130 0.000 1.075 40 L CA -0.726 54.162 54.840 0.080 0.000 0.804 40 L CB 1.619 43.663 42.059 -0.026 0.000 1.174 40 L HN 0.192 nan 8.230 nan 0.000 0.438 41 S N 1.646 117.395 115.700 0.080 0.000 2.549 41 S HA 0.306 4.776 4.470 0.000 0.000 0.260 41 S C 0.325 174.961 174.600 0.061 0.000 1.217 41 S CA -0.682 57.569 58.200 0.085 0.000 1.001 41 S CB 0.318 63.549 63.200 0.052 0.000 1.059 41 S HN 0.478 nan 8.310 nan 0.000 0.537 42 R N 1.449 121.980 120.500 0.052 0.000 2.489 42 R HA 0.143 4.483 4.340 0.000 0.000 0.287 42 R C -0.410 175.895 176.300 0.008 0.000 1.053 42 R CA 0.501 56.621 56.100 0.034 0.000 1.036 42 R CB -0.116 30.204 30.300 0.034 0.000 0.966 42 R HN 0.771 nan 8.270 nan 0.000 0.432 43 T N 2.827 117.377 114.554 -0.007 0.000 2.851 43 T HA -0.103 4.247 4.350 0.000 0.000 0.470 43 T C -0.404 174.281 174.700 -0.025 0.000 0.782 43 T CA 0.713 62.803 62.100 -0.017 0.000 2.467 43 T CB -0.763 68.100 68.868 -0.008 0.000 1.668 43 T HN 0.739 nan 8.240 nan 0.000 0.572 44 D N 0.099 120.471 120.400 -0.046 0.000 2.563 44 D HA 0.431 5.071 4.640 0.000 0.000 0.256 44 D C 0.735 176.999 176.300 -0.060 0.000 1.400 44 D CA 0.460 54.431 54.000 -0.049 0.000 0.800 44 D CB 0.917 41.686 40.800 -0.052 0.000 1.145 44 D HN 1.253 nan 8.370 nan 0.000 0.501 45 A N 0.497 123.281 122.820 -0.061 0.000 1.822 45 A HA -0.188 4.132 4.320 0.000 0.000 0.430 45 A C 0.388 177.924 177.584 -0.079 0.000 0.670 45 A CA 0.004 52.006 52.037 -0.058 0.000 0.445 45 A CB -1.354 17.622 19.000 -0.041 0.000 2.517 45 A HN 0.126 nan 8.150 nan 0.000 0.345 46 V N 3.620 123.483 119.914 -0.084 0.000 2.278 46 V HA 0.342 4.462 4.120 0.000 0.000 0.235 46 V C 0.851 176.906 176.094 -0.066 0.000 1.281 46 V CA 1.822 64.063 62.300 -0.097 0.000 1.351 46 V CB -1.399 30.376 31.823 -0.080 0.000 1.411 46 V HN 0.940 nan 8.190 nan 0.000 0.491 47 R N 2.200 122.661 120.500 -0.065 0.000 2.594 47 R HA 0.482 4.822 4.340 0.000 0.000 0.265 47 R C -0.857 175.424 176.300 -0.030 0.000 1.070 47 R CA -0.496 55.583 56.100 -0.036 0.000 0.909 47 R CB 1.388 31.671 30.300 -0.029 0.000 1.243 47 R HN 0.546 nan 8.270 nan 0.000 0.455 48 C N 3.419 122.716 119.300 -0.004 0.000 2.653 48 C HA 0.192 4.652 4.460 0.000 0.000 0.421 48 C C 0.829 175.821 174.990 0.003 0.000 1.334 48 C CA -0.111 58.911 59.018 0.006 0.000 1.885 48 C CB -0.013 27.744 27.740 0.029 0.000 2.645 48 C HN 0.731 nan 8.230 nan 0.000 0.601 49 K N 3.292 123.693 120.400 0.001 0.000 2.546 49 K HA 0.080 4.400 4.320 0.000 0.000 0.198 49 K C 0.461 177.066 176.600 0.008 0.000 1.028 49 K CA 0.612 56.900 56.287 0.001 0.000 1.150 49 K CB 0.053 32.553 32.500 -0.000 0.000 0.876 49 K HN 0.755 nan 8.250 nan 0.000 0.508 50 D N -1.192 119.216 120.400 0.013 0.000 2.123 50 D HA 0.041 4.681 4.640 0.000 0.000 0.323 50 D C 0.104 176.419 176.300 0.025 0.000 1.075 50 D CA 0.075 54.085 54.000 0.016 0.000 0.892 50 D CB 0.693 41.501 40.800 0.015 0.000 1.716 50 D HN 0.053 nan 8.370 nan 0.000 0.531 51 C N 0.780 120.102 119.300 0.036 0.000 2.529 51 C HA 0.623 5.083 4.460 0.000 0.000 0.329 51 C C 1.894 176.927 174.990 0.071 0.000 1.194 51 C CA -0.652 58.406 59.018 0.066 0.000 1.779 51 C CB 1.407 29.195 27.740 0.080 0.000 2.322 51 C HN 0.335 nan 8.230 nan 0.000 0.500 52 G N -0.726 108.130 108.800 0.093 0.000 2.511 52 G HA2 -0.017 3.943 3.960 0.000 0.000 0.217 52 G HA3 -0.017 3.943 3.960 0.000 0.000 0.217 52 G C 0.550 175.446 174.900 -0.007 0.000 1.133 52 G CA 0.292 45.408 45.100 0.026 0.000 0.792 52 G HN 0.843 nan 8.290 nan 0.000 0.539 53 H N 0.252 119.318 119.070 -0.005 0.000 2.848 53 H HA 0.186 4.742 4.556 -0.000 0.000 0.341 53 H C 0.869 176.193 175.328 -0.007 0.000 1.060 53 H CA 0.078 56.124 56.048 -0.004 0.000 1.444 53 H CB 1.279 31.040 29.762 -0.001 0.000 1.446 53 H HN 0.094 nan 8.280 nan 0.000 0.583 54 R N 2.959 123.500 120.500 0.067 0.000 2.276 54 R HA -0.040 4.300 4.340 0.000 0.000 0.196 54 R C 2.136 178.460 176.300 0.041 0.000 0.961 54 R CA -0.024 56.094 56.100 0.030 0.000 1.024 54 R CB -0.211 30.086 30.300 -0.004 0.000 0.940 54 R HN 0.601 nan 8.270 nan 0.000 0.480 55 I N 0.241 120.854 120.570 0.072 0.000 3.530 55 I HA -0.387 3.783 4.170 0.000 0.000 0.172 55 I C 0.691 176.839 176.117 0.052 0.000 0.797 55 I CA 1.595 62.932 61.300 0.062 0.000 1.045 55 I CB -1.366 36.671 38.000 0.062 0.000 0.803 55 I HN 0.260 nan 8.210 nan 0.000 0.309 56 L N -0.165 121.092 121.223 0.057 0.000 1.299 56 L HA -0.194 4.146 4.340 0.000 0.000 0.392 56 L C -0.358 176.581 176.870 0.115 0.000 1.003 56 L CA 0.170 55.061 54.840 0.085 0.000 1.227 56 L CB -0.401 41.696 42.059 0.064 0.000 0.619 56 L HN 0.478 nan 8.230 nan 0.000 0.333 57 L N 3.831 125.133 121.223 0.133 0.000 2.303 57 L HA 0.461 4.801 4.340 0.000 0.000 0.266 57 L C 0.943 177.879 176.870 0.110 0.000 1.011 57 L CA -0.877 54.025 54.840 0.103 0.000 0.818 57 L CB 1.712 43.804 42.059 0.054 0.000 1.326 57 L HN 0.585 nan 8.230 nan 0.000 0.435 58 K N 1.065 121.466 120.400 0.001 0.000 2.393 58 K HA 0.244 4.564 4.320 0.000 0.000 0.193 58 K C 0.115 176.619 176.600 -0.160 0.000 1.026 58 K CA 0.514 56.698 56.287 -0.172 0.000 1.064 58 K CB 0.515 32.910 32.500 -0.176 0.000 0.833 58 K HN 0.764 nan 8.250 nan 0.000 0.521 59 A N 1.520 124.300 122.820 -0.066 0.000 2.436 59 A HA -0.208 4.112 4.320 0.000 0.000 0.686 59 A C -0.175 177.382 177.584 -0.046 0.000 0.139 59 A CA 0.164 52.174 52.037 -0.046 0.000 0.026 59 A CB -0.670 18.304 19.000 -0.045 0.000 3.974 59 A HN 0.492 nan 8.150 nan 0.000 0.548 60 R N 0.824 121.310 120.500 -0.025 0.000 2.619 60 R HA 0.170 4.510 4.340 0.000 0.000 0.268 60 R C 0.487 176.775 176.300 -0.019 0.000 0.990 60 R CA 1.275 57.366 56.100 -0.015 0.000 1.092 60 R CB -0.011 30.285 30.300 -0.007 0.000 0.935 60 R HN 0.847 nan 8.270 nan 0.000 0.415 61 T N 4.073 118.621 114.554 -0.010 0.000 2.918 61 T HA 0.065 4.415 4.350 0.000 0.000 0.302 61 T C 1.130 175.829 174.700 -0.001 0.000 1.045 61 T CA -0.504 61.590 62.100 -0.010 0.000 1.114 61 T CB 1.001 69.868 68.868 -0.002 0.000 0.965 61 T HN 0.424 nan 8.240 nan 0.000 0.540 62 K N 0.724 121.121 120.400 -0.005 0.000 2.288 62 K HA 0.042 4.362 4.320 0.000 0.000 0.201 62 K C 0.824 177.428 176.600 0.008 0.000 1.048 62 K CA 0.571 56.858 56.287 -0.000 0.000 0.956 62 K CB 0.026 32.524 32.500 -0.004 0.000 0.746 62 K HN 0.392 nan 8.250 nan 0.000 0.461 63 R N 0.998 121.504 120.500 0.010 0.000 2.504 63 R HA -0.041 4.299 4.340 0.000 0.000 0.291 63 R C -0.399 175.921 176.300 0.032 0.000 0.974 63 R CA 0.014 56.124 56.100 0.016 0.000 1.077 63 R CB 0.043 30.350 30.300 0.012 0.000 0.926 63 R HN 0.069 nan 8.270 nan 0.000 0.407 64 L N 5.264 126.506 121.223 0.032 0.000 2.385 64 L HA 0.086 4.426 4.340 0.000 0.000 0.285 64 L C -0.258 176.653 176.870 0.069 0.000 1.125 64 L CA -0.416 54.452 54.840 0.047 0.000 0.890 64 L CB 0.804 42.883 42.059 0.033 0.000 1.251 64 L HN 0.390 nan 8.230 nan 0.000 0.445 65 V N 1.765 121.752 119.914 0.122 0.000 2.555 65 V HA 0.225 4.345 4.120 0.000 0.000 0.286 65 V C 0.158 176.385 176.094 0.221 0.000 1.044 65 V CA -0.706 61.684 62.300 0.150 0.000 1.026 65 V CB 0.996 32.916 31.823 0.162 0.000 0.981 65 V HN 0.714 nan 8.190 nan 0.000 0.480 66 Q N 3.318 123.166 119.800 0.081 0.000 2.406 66 Q HA 0.454 4.794 4.340 0.000 0.000 0.242 66 Q C -1.357 174.663 176.000 0.033 0.000 1.036 66 Q CA -0.325 55.533 55.803 0.092 0.000 0.904 66 Q CB 0.437 29.195 28.738 0.032 0.000 1.244 66 Q HN 0.759 nan 8.270 nan 0.000 0.478 67 F N 2.543 122.491 119.950 -0.004 0.000 2.404 67 F HA 0.207 4.734 4.527 0.000 0.000 0.345 67 F C 0.228 176.027 175.800 -0.003 0.000 1.110 67 F CA -0.938 57.060 58.000 -0.003 0.000 1.130 67 F CB 1.104 40.102 39.000 -0.003 0.000 1.129 67 F HN 0.447 nan 8.300 nan 0.000 0.500 68 E N 1.271 121.545 120.200 0.123 0.000 2.324 68 E HA 0.389 4.739 4.350 0.000 0.000 0.271 68 E C -0.092 176.563 176.600 0.093 0.000 1.028 68 E CA -0.260 56.185 56.400 0.075 0.000 0.890 68 E CB 0.582 30.301 29.700 0.031 0.000 1.004 68 E HN 0.574 nan 8.360 nan 0.000 0.431 69 A N 4.392 127.251 122.820 0.066 0.000 2.840 69 A HA 0.173 4.493 4.320 0.000 0.000 0.269 69 A C 0.016 177.623 177.584 0.037 0.000 1.439 69 A CA -0.203 51.865 52.037 0.052 0.000 1.083 69 A CB -0.442 18.580 19.000 0.037 0.000 1.019 69 A HN 0.481 nan 8.150 nan 0.000 0.607 70 R N 0.000 120.524 120.500 0.040 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.117 56.100 0.028 0.000 0.921 70 R CB 0.000 30.313 30.300 0.022 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535