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 3gtl_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 0.000 177.584 177.584 0.000 0.000 1.274 25 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 25 A CB 0.000 19.001 19.000 0.002 0.000 0.831 26 T N 0.707 115.261 114.554 -0.002 0.000 3.490 26 T HA -0.226 4.120 4.350 -0.007 0.000 0.380 26 T C 0.385 175.086 174.700 0.003 0.000 0.766 26 T CA 1.803 63.903 62.100 -0.000 0.000 1.878 26 T CB -2.118 66.753 68.868 0.005 0.000 1.775 26 T HN 1.755 nan 8.240 nan 0.000 0.663 27 L N -2.818 118.403 121.223 -0.005 0.000 2.325 27 L HA 0.662 4.997 4.340 -0.007 0.000 0.279 27 L C 0.887 177.741 176.870 -0.027 0.000 1.054 27 L CA -0.890 53.948 54.840 -0.003 0.000 0.804 27 L CB 1.314 43.371 42.059 -0.003 0.000 1.200 27 L HN -0.203 nan 8.230 nan 0.000 0.436 28 K N 1.971 122.363 120.400 -0.014 0.000 2.354 28 K HA 0.272 4.588 4.320 -0.007 0.000 0.210 28 K C -0.442 176.005 176.600 -0.255 0.000 1.184 28 K CA 0.238 56.464 56.287 -0.102 0.000 0.880 28 K CB 0.391 32.906 32.500 0.025 0.000 1.328 28 K HN 0.528 nan 8.250 nan 0.000 0.466 29 Y N -0.061 120.243 120.300 0.007 0.000 2.598 29 Y HA 0.533 5.079 4.550 -0.006 0.000 0.340 29 Y C -0.318 175.588 175.900 0.010 0.000 1.038 29 Y CA -0.900 57.206 58.100 0.009 0.000 1.100 29 Y CB 1.921 40.386 38.460 0.009 0.000 1.281 29 Y HN -0.122 nan 8.280 nan 0.000 0.488 30 I N 1.854 122.541 120.570 0.195 0.000 2.607 30 I HA 0.290 4.455 4.170 -0.007 0.000 0.290 30 I C -0.634 175.548 176.117 0.108 0.000 1.129 30 I CA -0.780 60.587 61.300 0.110 0.000 1.042 30 I CB 1.474 39.512 38.000 0.063 0.000 1.242 30 I HN 0.819 nan 8.210 nan 0.000 0.421 31 C N 3.685 123.034 119.300 0.081 0.000 2.480 31 C HA 0.753 5.209 4.460 -0.007 0.000 0.344 31 C C 1.723 176.749 174.990 0.061 0.000 1.380 31 C CA 0.329 59.390 59.018 0.071 0.000 2.386 31 C CB 1.035 28.813 27.740 0.063 0.000 2.210 31 C HN 0.937 nan 8.230 nan 0.000 0.640 32 A N 0.024 122.878 122.820 0.057 0.000 1.943 32 A HA 0.115 4.431 4.320 -0.007 0.000 0.213 32 A C 2.019 179.621 177.584 0.031 0.000 1.181 32 A CA 1.217 53.278 52.037 0.039 0.000 0.653 32 A CB -0.529 18.486 19.000 0.026 0.000 0.833 32 A HN 0.951 nan 8.150 nan 0.000 0.451 33 E N -0.929 119.295 120.200 0.041 0.000 2.216 33 E HA -0.038 4.308 4.350 -0.007 0.000 0.192 33 E C 1.991 178.613 176.600 0.037 0.000 0.973 33 E CA 0.990 57.410 56.400 0.034 0.000 0.851 33 E CB -0.001 29.727 29.700 0.046 0.000 0.804 33 E HN 0.853 nan 8.360 nan 0.000 0.477 34 C N -1.707 117.620 119.300 0.044 0.000 2.519 34 C HA 0.402 4.857 4.460 -0.007 0.000 0.297 34 C C 0.874 175.882 174.990 0.030 0.000 1.414 34 C CA -0.080 58.959 59.018 0.035 0.000 1.893 34 C CB 0.438 28.200 27.740 0.036 0.000 2.134 34 C HN 0.097 nan 8.230 nan 0.000 0.580 35 S N 0.371 116.091 115.700 0.034 0.000 3.862 35 S HA -0.040 4.425 4.470 -0.007 0.000 0.287 35 S C -0.284 174.336 174.600 0.033 0.000 1.094 35 S CA 0.493 58.713 58.200 0.033 0.000 0.800 35 S CB -1.783 61.433 63.200 0.026 0.000 0.784 35 S HN 0.940 nan 8.310 nan 0.000 0.665 36 S N 1.482 117.205 115.700 0.037 0.000 2.448 36 S HA 0.284 4.750 4.470 -0.007 0.000 0.279 36 S C 0.540 175.168 174.600 0.045 0.000 1.195 36 S CA -0.385 57.836 58.200 0.035 0.000 1.051 36 S CB 0.131 63.349 63.200 0.030 0.000 0.948 36 S HN 0.373 nan 8.310 nan 0.000 0.493 37 K N 4.873 125.298 120.400 0.040 0.000 2.715 37 K HA 0.122 4.437 4.320 -0.007 0.000 0.248 37 K C -0.214 176.423 176.600 0.061 0.000 1.276 37 K CA -0.170 56.145 56.287 0.048 0.000 1.209 37 K CB -0.433 32.087 32.500 0.033 0.000 1.509 37 K HN 0.472 nan 8.250 nan 0.000 0.261 38 L N 0.523 121.794 121.223 0.080 0.000 2.473 38 L HA -0.007 4.329 4.340 -0.007 0.000 0.265 38 L C 0.631 177.579 176.870 0.131 0.000 1.243 38 L CA 0.738 55.628 54.840 0.083 0.000 0.822 38 L CB 0.658 42.757 42.059 0.067 0.000 1.101 38 L HN 0.241 nan 8.230 nan 0.000 0.507 39 S N 1.331 117.094 115.700 0.106 0.000 2.392 39 S HA 0.589 5.055 4.470 -0.007 0.000 0.246 39 S C -1.264 173.380 174.600 0.073 0.000 0.999 39 S CA -0.564 57.724 58.200 0.146 0.000 1.059 39 S CB 0.038 63.304 63.200 0.110 0.000 1.194 39 S HN 0.441 nan 8.310 nan 0.000 0.421 40 L N 3.480 124.724 121.223 0.036 0.000 2.401 40 L HA 0.654 4.989 4.340 -0.007 0.000 0.266 40 L C 0.460 177.319 176.870 -0.018 0.000 0.991 40 L CA -0.656 54.175 54.840 -0.015 0.000 0.818 40 L CB 2.565 44.589 42.059 -0.058 0.000 1.321 40 L HN 0.702 nan 8.230 nan 0.000 0.413 41 S N 0.871 116.569 115.700 -0.003 0.000 2.686 41 S HA 0.580 5.046 4.470 -0.007 0.000 0.270 41 S C -0.188 174.405 174.600 -0.012 0.000 1.194 41 S CA -0.919 57.286 58.200 0.008 0.000 0.990 41 S CB 0.871 64.079 63.200 0.013 0.000 1.029 41 S HN 0.614 nan 8.310 nan 0.000 0.560 42 R N -0.584 119.915 120.500 -0.000 0.000 2.734 42 R HA 0.423 4.759 4.340 -0.007 0.000 0.266 42 R C 0.175 176.469 176.300 -0.011 0.000 1.044 42 R CA 0.346 56.442 56.100 -0.007 0.000 1.128 42 R CB -1.298 29.004 30.300 0.004 0.000 1.010 42 R HN 0.739 nan 8.270 nan 0.000 0.461 43 T N -0.665 113.880 114.554 -0.014 0.000 4.331 43 T HA -0.165 4.181 4.350 -0.007 0.000 0.323 43 T C -0.128 174.560 174.700 -0.020 0.000 0.836 43 T CA 1.681 63.772 62.100 -0.014 0.000 1.985 43 T CB -1.328 67.535 68.868 -0.009 0.000 1.919 43 T HN 0.903 nan 8.240 nan 0.000 0.905 44 D N -1.368 119.014 120.400 -0.030 0.000 2.539 44 D HA 0.618 5.254 4.640 -0.007 0.000 0.232 44 D C 1.463 177.729 176.300 -0.056 0.000 1.256 44 D CA 0.985 54.961 54.000 -0.039 0.000 0.810 44 D CB 0.049 40.825 40.800 -0.040 0.000 1.090 44 D HN 0.495 nan 8.370 nan 0.000 0.519 45 A N -0.982 121.805 122.820 -0.054 0.000 2.542 45 A HA -0.341 3.975 4.320 -0.007 0.000 0.365 45 A C 0.732 178.264 177.584 -0.088 0.000 1.621 45 A CA 2.377 54.379 52.037 -0.058 0.000 1.021 45 A CB -1.173 17.804 19.000 -0.038 0.000 1.485 45 A HN 0.451 nan 8.150 nan 0.000 0.685 46 V N -2.643 117.224 119.914 -0.079 0.000 3.112 46 V HA 0.842 4.957 4.120 -0.007 0.000 0.310 46 V C 0.221 176.271 176.094 -0.072 0.000 1.364 46 V CA 0.003 62.250 62.300 -0.087 0.000 1.058 46 V CB 1.588 33.379 31.823 -0.054 0.000 1.079 46 V HN 1.564 nan 8.190 nan 0.000 0.463 47 R N -1.012 119.452 120.500 -0.060 0.000 5.845 47 R HA -0.075 4.260 4.340 -0.007 0.000 0.253 47 R C -0.787 175.487 176.300 -0.043 0.000 0.871 47 R CA 0.333 56.409 56.100 -0.041 0.000 1.361 47 R CB -1.158 29.118 30.300 -0.040 0.000 1.811 47 R HN 1.130 nan 8.270 nan 0.000 0.702 48 C N 2.024 121.306 119.300 -0.030 0.000 2.590 48 C HA 0.612 5.068 4.460 -0.007 0.000 0.354 48 C C -0.441 174.534 174.990 -0.026 0.000 1.622 48 C CA -0.402 58.603 59.018 -0.021 0.000 2.050 48 C CB 0.684 28.419 27.740 -0.008 0.000 1.960 48 C HN 0.581 nan 8.230 nan 0.000 0.550 49 K N 2.452 122.843 120.400 -0.015 0.000 2.527 49 K HA 0.213 4.529 4.320 -0.007 0.000 0.240 49 K C -0.559 176.032 176.600 -0.015 0.000 0.989 49 K CA 0.030 56.308 56.287 -0.015 0.000 0.985 49 K CB 0.721 33.218 32.500 -0.006 0.000 1.221 49 K HN 0.859 nan 8.250 nan 0.000 0.458 50 D N 1.383 121.768 120.400 -0.025 0.000 2.739 50 D HA -0.181 4.454 4.640 -0.007 0.000 0.240 50 D C 0.406 176.688 176.300 -0.030 0.000 1.114 50 D CA 1.187 55.171 54.000 -0.026 0.000 0.695 50 D CB -0.801 39.990 40.800 -0.015 0.000 1.078 50 D HN 0.803 nan 8.370 nan 0.000 0.434 51 C N -3.085 116.185 119.300 -0.050 0.000 4.638 51 C HA 0.579 5.035 4.460 -0.007 0.000 0.525 51 C C 2.022 176.914 174.990 -0.164 0.000 1.131 51 C CA 1.266 60.247 59.018 -0.061 0.000 2.519 51 C CB 0.695 28.431 27.740 -0.007 0.000 3.429 51 C HN 0.965 nan 8.230 nan 0.000 0.430 52 G N 1.239 109.952 108.800 -0.146 0.000 3.079 52 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.214 52 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.214 52 G C -0.144 174.660 174.900 -0.159 0.000 1.335 52 G CA 0.422 45.396 45.100 -0.211 0.000 0.822 52 G HN 0.921 nan 8.290 nan 0.000 0.545 53 H N 2.316 121.383 119.070 -0.004 0.000 3.187 53 H HA 0.209 4.761 4.556 -0.007 0.000 0.286 53 H C 1.661 176.986 175.328 -0.006 0.000 0.944 53 H CA 0.640 56.686 56.048 -0.003 0.000 1.429 53 H CB 0.341 30.104 29.762 0.001 0.000 1.483 53 H HN 0.459 nan 8.280 nan 0.000 0.555 54 R N 3.198 123.764 120.500 0.110 0.000 2.395 54 R HA -0.045 4.291 4.340 -0.007 0.000 0.202 54 R C 1.492 177.817 176.300 0.041 0.000 1.088 54 R CA 0.134 56.263 56.100 0.048 0.000 1.090 54 R CB -0.261 30.058 30.300 0.031 0.000 0.876 54 R HN 0.585 nan 8.270 nan 0.000 0.477 55 I N -1.482 119.125 120.570 0.062 0.000 4.591 55 I HA 0.051 4.217 4.170 -0.007 0.000 0.141 55 I C 0.587 176.731 176.117 0.045 0.000 0.985 55 I CA -0.106 61.222 61.300 0.045 0.000 1.386 55 I CB -0.384 37.640 38.000 0.039 0.000 1.243 55 I HN -0.045 nan 8.210 nan 0.000 0.449 56 L N -0.394 120.865 121.223 0.060 0.000 0.611 56 L HA -0.062 4.273 4.340 -0.007 0.000 0.358 56 L C -0.908 176.034 176.870 0.120 0.000 1.004 56 L CA -0.237 54.657 54.840 0.091 0.000 1.220 56 L CB -0.510 41.593 42.059 0.073 0.000 0.234 56 L HN 0.490 nan 8.230 nan 0.000 0.165 57 L N 1.605 122.912 121.223 0.141 0.000 2.171 57 L HA 0.606 4.942 4.340 -0.007 0.000 0.253 57 L C 0.482 177.413 176.870 0.102 0.000 1.054 57 L CA -0.844 54.060 54.840 0.107 0.000 0.927 57 L CB 1.442 43.536 42.059 0.059 0.000 1.513 57 L HN 0.573 nan 8.230 nan 0.000 0.471 58 K N -0.549 119.849 120.400 -0.002 0.000 2.438 58 K HA 0.381 4.697 4.320 -0.007 0.000 0.205 58 K C 0.580 177.100 176.600 -0.133 0.000 1.033 58 K CA 0.664 56.864 56.287 -0.146 0.000 1.089 58 K CB 0.719 33.112 32.500 -0.178 0.000 0.857 58 K HN 0.750 nan 8.250 nan 0.000 0.522 59 A N 0.557 123.343 122.820 -0.057 0.000 1.315 59 A HA -0.338 3.978 4.320 -0.007 0.000 0.333 59 A C 0.579 178.141 177.584 -0.036 0.000 1.730 59 A CA 1.989 54.001 52.037 -0.040 0.000 1.091 59 A CB -0.784 18.186 19.000 -0.050 0.000 1.471 59 A HN 0.452 nan 8.150 nan 0.000 0.722 60 R N -3.164 117.304 120.500 -0.054 0.000 3.084 60 R HA 0.484 4.820 4.340 -0.007 0.000 0.280 60 R C -0.087 176.182 176.300 -0.052 0.000 0.935 60 R CA 0.586 56.663 56.100 -0.040 0.000 0.815 60 R CB -0.247 30.041 30.300 -0.020 0.000 1.457 60 R HN 1.254 nan 8.270 nan 0.000 0.499 61 T N -0.684 113.847 114.554 -0.040 0.000 2.893 61 T HA 0.588 4.934 4.350 -0.007 0.000 0.281 61 T C -0.178 174.504 174.700 -0.030 0.000 1.027 61 T CA -0.668 61.408 62.100 -0.040 0.000 0.953 61 T CB 0.895 69.740 68.868 -0.038 0.000 1.434 61 T HN 0.468 nan 8.240 nan 0.000 0.597 62 K N 0.147 120.530 120.400 -0.028 0.000 3.012 62 K HA 0.254 4.570 4.320 -0.007 0.000 0.207 62 K C -0.176 176.409 176.600 -0.025 0.000 1.130 62 K CA -0.398 55.876 56.287 -0.023 0.000 1.021 62 K CB 0.588 33.077 32.500 -0.018 0.000 0.736 62 K HN 0.427 nan 8.250 nan 0.000 0.448 63 R N 1.610 122.091 120.500 -0.031 0.000 3.050 63 R HA 0.297 4.633 4.340 -0.007 0.000 0.275 63 R C -0.484 175.788 176.300 -0.046 0.000 1.373 63 R CA -0.526 55.552 56.100 -0.036 0.000 1.612 63 R CB -0.304 29.974 30.300 -0.037 0.000 1.218 63 R HN 0.068 nan 8.270 nan 0.000 0.621 64 L N 1.241 122.440 121.223 -0.039 0.000 2.581 64 L HA -0.060 4.276 4.340 -0.007 0.000 0.299 64 L C 0.717 177.538 176.870 -0.082 0.000 1.261 64 L CA 0.102 54.916 54.840 -0.043 0.000 0.866 64 L CB -0.010 42.036 42.059 -0.022 0.000 1.113 64 L HN 0.215 nan 8.230 nan 0.000 0.514 65 V N 0.370 120.213 119.914 -0.119 0.000 2.427 65 V HA 0.371 4.487 4.120 -0.007 0.000 0.286 65 V C 0.016 175.892 176.094 -0.363 0.000 1.034 65 V CA -0.907 61.234 62.300 -0.266 0.000 0.893 65 V CB 1.193 32.801 31.823 -0.359 0.000 0.982 65 V HN 0.777 nan 8.190 nan 0.000 0.452 66 Q N 2.273 121.857 119.800 -0.360 0.000 2.318 66 Q HA 0.612 4.948 4.340 -0.007 0.000 0.222 66 Q C -1.642 174.054 176.000 -0.506 0.000 1.003 66 Q CA -0.421 55.224 55.803 -0.264 0.000 0.936 66 Q CB 1.499 30.154 28.738 -0.139 0.000 1.204 66 Q HN 0.788 nan 8.270 nan 0.000 0.524 67 F N 0.608 120.556 119.950 -0.003 0.000 2.574 67 F HA 0.159 4.685 4.527 -0.001 0.000 0.313 67 F C -0.696 175.102 175.800 -0.003 0.000 1.130 67 F CA -1.149 56.849 58.000 -0.003 0.000 0.936 67 F CB 1.741 40.739 39.000 -0.003 0.000 1.219 67 F HN 0.477 nan 8.300 nan 0.000 0.445 68 E N 1.633 121.963 120.200 0.217 0.000 2.694 68 E HA 0.157 4.503 4.350 -0.007 0.000 0.250 68 E C 0.446 177.120 176.600 0.124 0.000 0.963 68 E CA 0.351 56.831 56.400 0.134 0.000 0.949 68 E CB 0.538 30.304 29.700 0.110 0.000 0.911 68 E HN 0.622 nan 8.360 nan 0.000 0.500 69 A N 3.976 126.842 122.820 0.076 0.000 2.208 69 A HA 0.033 4.349 4.320 -0.007 0.000 0.209 69 A C 0.699 178.293 177.584 0.018 0.000 1.161 69 A CA 0.240 52.304 52.037 0.044 0.000 0.782 69 A CB 0.013 19.035 19.000 0.036 0.000 0.816 69 A HN 0.442 nan 8.150 nan 0.000 0.477 70 R N 0.000 120.514 120.500 0.023 0.000 2.786 70 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 70 R CA 0.000 56.107 56.100 0.012 0.000 0.921 70 R CB 0.000 30.310 30.300 0.017 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535