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 3bdu_1_F DATA FIRST_RESID 2 DATA SEQUENCE SSNYVLHTND GRTIVAEGKP KVDDETGXIS YTDAYGQQQQ INRDNVKEXA DATA SEQUENCE KG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.241 58.200 0.068 0.000 1.107 2 S CB 0.000 63.270 63.200 0.116 0.000 0.593 3 S N 1.388 117.113 115.700 0.041 0.000 2.614 3 S HA 0.497 4.967 4.470 -0.000 0.000 0.265 3 S C 0.023 174.631 174.600 0.013 0.000 1.303 3 S CA -0.673 57.517 58.200 -0.017 0.000 1.000 3 S CB -0.185 62.955 63.200 -0.101 0.000 0.935 3 S HN 0.681 nan 8.310 nan 0.000 0.551 4 N N 0.352 119.039 118.700 -0.022 0.000 2.399 4 N HA 0.323 5.063 4.740 -0.000 0.000 0.250 4 N C -1.142 174.336 175.510 -0.052 0.000 1.272 4 N CA 0.214 53.282 53.050 0.031 0.000 0.928 4 N CB 0.006 38.493 38.487 0.000 0.000 1.158 4 N HN 0.697 nan 8.380 nan 0.000 0.463 5 Y N -0.984 119.292 120.300 -0.040 0.000 2.570 5 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 5 Y C -0.243 175.604 175.900 -0.088 0.000 1.014 5 Y CA -0.859 57.202 58.100 -0.066 0.000 1.063 5 Y CB 1.800 40.218 38.460 -0.069 0.000 1.272 5 Y HN 0.040 nan 8.280 nan 0.000 0.477 6 V N 4.093 124.019 119.914 0.020 0.000 2.483 6 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 6 V C -1.043 174.979 176.094 -0.121 0.000 1.027 6 V CA -0.755 61.519 62.300 -0.043 0.000 0.855 6 V CB 1.409 33.205 31.823 -0.044 0.000 0.995 6 V HN 0.434 nan 8.190 nan 0.000 0.424 7 L N 4.606 125.766 121.223 -0.106 0.000 2.322 7 L HA 0.568 4.908 4.340 -0.000 0.000 0.279 7 L C -0.095 176.800 176.870 0.042 0.000 1.036 7 L CA -0.187 54.578 54.840 -0.125 0.000 0.807 7 L CB 1.036 42.976 42.059 -0.199 0.000 1.226 7 L HN 0.587 nan 8.230 nan 0.000 0.433 8 H N 0.342 119.385 119.070 -0.044 0.000 2.551 8 H HA 0.436 4.992 4.556 -0.000 0.000 0.321 8 H C -0.153 175.159 175.328 -0.025 0.000 1.028 8 H CA -0.813 55.217 56.048 -0.029 0.000 1.215 8 H CB 1.483 31.234 29.762 -0.018 0.000 1.414 8 H HN 0.710 nan 8.280 nan 0.000 0.480 9 T N -0.065 114.546 114.554 0.095 0.000 2.816 9 T HA 0.059 4.409 4.350 -0.000 0.000 0.282 9 T C 1.125 175.850 174.700 0.042 0.000 0.993 9 T CA -0.917 61.213 62.100 0.051 0.000 0.994 9 T CB 0.958 69.848 68.868 0.037 0.000 1.025 9 T HN 0.524 nan 8.240 nan 0.000 0.529 10 N N 0.723 119.442 118.700 0.031 0.000 2.383 10 N HA 0.043 4.783 4.740 -0.000 0.000 0.192 10 N C 0.236 175.756 175.510 0.016 0.000 1.141 10 N CA 0.420 53.484 53.050 0.023 0.000 0.851 10 N CB -0.033 38.467 38.487 0.021 0.000 0.976 10 N HN 0.810 nan 8.380 nan 0.000 0.465 11 D N -1.975 118.435 120.400 0.017 0.000 2.501 11 D HA 0.234 4.874 4.640 -0.000 0.000 0.226 11 D C 1.038 177.341 176.300 0.005 0.000 1.198 11 D CA -0.331 53.676 54.000 0.012 0.000 0.830 11 D CB -0.039 40.771 40.800 0.017 0.000 1.014 11 D HN 0.018 nan 8.370 nan 0.000 0.496 12 G N 0.322 109.121 108.800 -0.002 0.000 2.159 12 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 12 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 12 G C 0.223 175.108 174.900 -0.024 0.000 0.977 12 G CA -0.183 44.905 45.100 -0.020 0.000 0.652 12 G HN 0.446 nan 8.290 nan 0.000 0.531 13 R N -0.095 120.402 120.500 -0.004 0.000 2.536 13 R HA 0.630 4.970 4.340 -0.000 0.000 0.279 13 R C -0.507 175.800 176.300 0.012 0.000 1.001 13 R CA -0.208 55.895 56.100 0.005 0.000 1.027 13 R CB 1.125 31.442 30.300 0.027 0.000 1.096 13 R HN 0.124 nan 8.270 nan 0.000 0.502 14 T N 3.057 117.621 114.554 0.018 0.000 2.786 14 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 14 T C -0.208 174.524 174.700 0.054 0.000 0.992 14 T CA -0.485 61.654 62.100 0.065 0.000 0.954 14 T CB 0.678 69.565 68.868 0.031 0.000 0.934 14 T HN 0.309 nan 8.240 nan 0.000 0.440 15 I N 2.768 123.362 120.570 0.040 0.000 2.509 15 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 15 I C -0.372 175.723 176.117 -0.037 0.000 1.020 15 I CA -1.241 60.055 61.300 -0.006 0.000 1.088 15 I CB 2.092 40.049 38.000 -0.071 0.000 1.267 15 I HN 0.239 nan 8.210 nan 0.000 0.430 16 V N 4.909 124.819 119.914 -0.007 0.000 2.439 16 V HA 0.697 4.817 4.120 -0.000 0.000 0.282 16 V C 0.311 176.425 176.094 0.033 0.000 1.039 16 V CA -0.364 61.934 62.300 -0.002 0.000 0.913 16 V CB 1.436 33.253 31.823 -0.010 0.000 0.983 16 V HN 0.853 nan 8.190 nan 0.000 0.460 17 A N 3.053 125.903 122.820 0.050 0.000 2.365 17 A HA 0.620 4.940 4.320 -0.000 0.000 0.318 17 A C 0.633 178.303 177.584 0.143 0.000 1.091 17 A CA -0.555 51.565 52.037 0.139 0.000 0.763 17 A CB 1.035 20.078 19.000 0.072 0.000 1.248 17 A HN 0.867 nan 8.150 nan 0.000 0.442 18 E N 1.073 121.354 120.200 0.136 0.000 2.208 18 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 18 E C 0.973 177.655 176.600 0.136 0.000 0.988 18 E CA 0.993 57.456 56.400 0.104 0.000 0.828 18 E CB 0.204 29.948 29.700 0.074 0.000 0.763 18 E HN 0.751 nan 8.360 nan 0.000 0.478 19 G N 0.625 109.508 108.800 0.138 0.000 2.788 19 G HA2 0.283 4.243 3.960 -0.000 0.000 0.293 19 G HA3 0.283 4.243 3.960 -0.000 0.000 0.293 19 G C -1.416 173.405 174.900 -0.132 0.000 1.392 19 G CA -0.899 44.273 45.100 0.121 0.000 0.810 19 G HN -0.083 nan 8.290 nan 0.000 0.508 20 K N 0.937 121.053 120.400 -0.473 0.000 2.436 20 K HA 0.240 4.560 4.320 -0.000 0.000 0.282 20 K C -2.183 174.125 176.600 -0.487 0.000 1.044 20 K CA -0.681 54.947 56.287 -1.098 0.000 1.028 20 K CB 0.346 32.400 32.500 -0.744 0.000 0.919 20 K HN 0.031 nan 8.250 nan 0.000 0.474 21 P HA 0.159 nan 4.420 nan 0.000 0.275 21 P C -1.370 175.852 177.300 -0.130 0.000 1.228 21 P CA -0.191 62.821 63.100 -0.148 0.000 0.786 21 P CB 0.858 32.479 31.700 -0.133 0.000 0.927 22 K N 0.605 120.975 120.400 -0.049 0.000 2.532 22 K HA 0.458 4.778 4.320 -0.000 0.000 0.265 22 K C -1.200 175.395 176.600 -0.009 0.000 0.948 22 K CA -1.055 55.207 56.287 -0.042 0.000 0.842 22 K CB 1.750 34.221 32.500 -0.047 0.000 1.392 22 K HN 0.005 nan 8.250 nan 0.000 0.436 23 V N 1.714 121.623 119.914 -0.009 0.000 2.572 23 V HA -0.016 4.104 4.120 -0.000 0.000 0.291 23 V C 0.040 176.133 176.094 -0.001 0.000 1.039 23 V CA 0.046 62.346 62.300 0.001 0.000 1.055 23 V CB 0.662 32.485 31.823 -0.001 0.000 0.969 23 V HN 0.684 nan 8.190 nan 0.000 0.482 24 D N 3.847 124.248 120.400 0.003 0.000 2.380 24 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 24 D C 0.996 177.296 176.300 -0.002 0.000 1.154 24 D CA -0.158 53.841 54.000 -0.002 0.000 0.859 24 D CB 1.024 41.822 40.800 -0.003 0.000 1.045 24 D HN 0.712 nan 8.370 nan 0.000 0.495 25 D N 3.056 123.454 120.400 -0.003 0.000 2.271 25 D HA -0.181 4.459 4.640 -0.000 0.000 0.207 25 D C 0.748 177.047 176.300 -0.002 0.000 0.983 25 D CA 0.932 54.931 54.000 -0.003 0.000 0.878 25 D CB 0.551 41.348 40.800 -0.004 0.000 0.920 25 D HN 0.612 nan 8.370 nan 0.000 0.479 26 E N -0.918 119.280 120.200 -0.003 0.000 2.371 26 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 26 E C 1.800 178.398 176.600 -0.003 0.000 1.012 26 E CA 1.090 57.487 56.400 -0.004 0.000 0.860 26 E CB 0.370 30.067 29.700 -0.005 0.000 0.811 26 E HN 0.399 nan 8.360 nan 0.000 0.502 27 T N -3.255 111.298 114.554 -0.002 0.000 2.964 27 T HA 0.386 4.736 4.350 -0.000 0.000 0.250 27 T C 0.968 175.670 174.700 0.003 0.000 0.982 27 T CA 0.254 62.355 62.100 0.000 0.000 0.959 27 T CB 0.939 69.807 68.868 -0.000 0.000 1.141 27 T HN 0.231 nan 8.240 nan 0.000 0.494 31 S N 5.893 121.655 115.700 0.102 0.000 2.489 31 S HA 0.885 5.355 4.470 -0.000 0.000 0.291 31 S C -1.048 173.648 174.600 0.162 0.000 1.151 31 S CA -0.136 58.111 58.200 0.078 0.000 1.082 31 S CB 0.917 64.120 63.200 0.005 0.000 1.019 31 S HN 0.534 nan 8.310 nan 0.000 0.492 32 Y N -0.087 120.198 120.300 -0.025 0.000 2.725 32 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 32 Y C -1.084 174.812 175.900 -0.006 0.000 1.242 32 Y CA -1.128 56.954 58.100 -0.029 0.000 1.059 32 Y CB 0.698 39.139 38.460 -0.032 0.000 1.306 32 Y HN 0.376 nan 8.280 nan 0.000 0.454 33 T N 2.578 117.190 114.554 0.097 0.000 2.786 33 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 33 T C -0.889 173.916 174.700 0.174 0.000 0.992 33 T CA -0.661 61.450 62.100 0.019 0.000 0.954 33 T CB 0.616 69.505 68.868 0.036 0.000 0.934 33 T HN 0.743 nan 8.240 nan 0.000 0.440 34 D N 2.314 122.788 120.400 0.124 0.000 2.393 34 D HA 0.373 5.013 4.640 -0.000 0.000 0.246 34 D C 1.520 177.861 176.300 0.068 0.000 1.275 34 D CA -0.575 53.547 54.000 0.203 0.000 0.979 34 D CB 0.357 41.291 40.800 0.223 0.000 1.101 34 D HN 0.393 nan 8.370 nan 0.000 0.505 35 A N -0.916 121.868 122.820 -0.061 0.000 2.070 35 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 35 A C 1.554 178.998 177.584 -0.235 0.000 1.159 35 A CA 0.996 52.911 52.037 -0.203 0.000 0.656 35 A CB -1.071 17.716 19.000 -0.354 0.000 0.800 35 A HN 0.607 nan 8.150 nan 0.000 0.453 36 Y N -1.010 119.315 120.300 0.042 0.000 2.490 36 Y HA 0.344 4.894 4.550 -0.000 0.000 0.281 36 Y C 1.850 177.760 175.900 0.017 0.000 1.174 36 Y CA 0.044 58.160 58.100 0.025 0.000 1.295 36 Y CB -0.228 38.244 38.460 0.020 0.000 1.062 36 Y HN 0.418 nan 8.280 nan 0.000 0.522 37 G N 0.546 109.419 108.800 0.122 0.000 2.136 37 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 37 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 37 G C 0.083 175.017 174.900 0.058 0.000 0.989 37 G CA 0.148 45.293 45.100 0.075 0.000 0.682 37 G HN 0.419 nan 8.290 nan 0.000 0.522 38 Q N 0.182 120.024 119.800 0.070 0.000 2.241 38 Q HA 0.531 4.871 4.340 -0.000 0.000 0.254 38 Q C 0.270 176.237 176.000 -0.054 0.000 0.917 38 Q CA -0.599 55.215 55.803 0.018 0.000 0.919 38 Q CB 0.581 29.341 28.738 0.036 0.000 1.237 38 Q HN 0.506 nan 8.270 nan 0.000 0.434 39 Q N 2.763 122.515 119.800 -0.079 0.000 2.297 39 Q HA 0.130 4.470 4.340 -0.000 0.000 0.267 39 Q C -0.689 175.178 176.000 -0.221 0.000 1.006 39 Q CA 0.105 55.821 55.803 -0.145 0.000 0.896 39 Q CB 0.956 29.637 28.738 -0.095 0.000 1.186 39 Q HN 0.465 nan 8.270 nan 0.000 0.392 40 Q N 1.712 121.248 119.800 -0.440 0.000 2.433 40 Q HA 0.461 4.801 4.340 -0.000 0.000 0.279 40 Q C -0.875 174.844 176.000 -0.467 0.000 1.105 40 Q CA -0.635 54.860 55.803 -0.513 0.000 0.815 40 Q CB 2.486 30.722 28.738 -0.838 0.000 1.403 40 Q HN 0.559 nan 8.270 nan 0.000 0.435 41 Q N 0.929 120.608 119.800 -0.201 0.000 2.345 41 Q HA 0.653 4.993 4.340 -0.000 0.000 0.275 41 Q C -1.090 174.957 176.000 0.078 0.000 1.063 41 Q CA -0.554 55.230 55.803 -0.031 0.000 0.819 41 Q CB 3.230 31.953 28.738 -0.025 0.000 1.356 41 Q HN 0.612 nan 8.270 nan 0.000 0.418 42 I N 1.499 122.163 120.570 0.156 0.000 2.647 42 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 42 I C -0.788 175.380 176.117 0.084 0.000 1.078 42 I CA -0.752 60.631 61.300 0.139 0.000 1.048 42 I CB 1.851 39.974 38.000 0.204 0.000 1.239 42 I HN 0.605 nan 8.210 nan 0.000 0.421 43 N N 6.346 125.081 118.700 0.058 0.000 2.411 43 N HA -0.013 4.727 4.740 -0.000 0.000 0.261 43 N C 1.165 176.697 175.510 0.036 0.000 1.248 43 N CA 0.288 53.361 53.050 0.039 0.000 0.885 43 N CB 0.931 39.437 38.487 0.031 0.000 1.062 43 N HN 0.695 nan 8.380 nan 0.000 0.471 44 R N 2.858 123.374 120.500 0.028 0.000 2.159 44 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 44 R C 0.162 176.472 176.300 0.017 0.000 1.131 44 R CA 1.111 57.223 56.100 0.020 0.000 0.982 44 R CB -0.113 30.195 30.300 0.014 0.000 0.868 44 R HN 0.464 nan 8.270 nan 0.000 0.453 45 D N 0.779 121.189 120.400 0.017 0.000 2.310 45 D HA -0.123 4.517 4.640 -0.000 0.000 0.212 45 D C 0.903 177.214 176.300 0.018 0.000 0.965 45 D CA 0.835 54.844 54.000 0.015 0.000 0.879 45 D CB -0.227 40.581 40.800 0.014 0.000 0.921 45 D HN 0.503 nan 8.370 nan 0.000 0.510 46 N N 0.215 118.928 118.700 0.022 0.000 2.230 46 N HA 0.015 4.755 4.740 -0.000 0.000 0.202 46 N C -0.697 174.828 175.510 0.025 0.000 1.119 46 N CA -0.066 52.999 53.050 0.025 0.000 0.851 46 N CB 0.862 39.367 38.487 0.031 0.000 0.990 46 N HN -0.183 nan 8.380 nan 0.000 0.497 47 V N 1.861 121.787 119.914 0.019 0.000 2.328 47 V HA 0.140 4.260 4.120 -0.000 0.000 0.278 47 V C 0.975 177.076 176.094 0.013 0.000 1.021 47 V CA -0.382 61.924 62.300 0.010 0.000 0.838 47 V CB 1.422 33.241 31.823 -0.006 0.000 0.999 47 V HN 0.156 nan 8.190 nan 0.000 0.447 48 K N 3.691 124.108 120.400 0.027 0.000 2.099 48 K HA 0.198 4.518 4.320 -0.000 0.000 0.203 48 K C 0.479 177.092 176.600 0.022 0.000 1.047 48 K CA 0.879 57.186 56.287 0.033 0.000 0.963 48 K CB 0.522 33.057 32.500 0.057 0.000 0.759 48 K HN 0.813 nan 8.250 nan 0.000 0.451 52 K N 1.443 121.646 120.400 -0.330 0.000 2.297 52 K HA 0.548 4.868 4.320 -0.000 0.000 0.286 52 K C 0.554 176.878 176.600 -0.459 0.000 1.053 52 K CA 1.149 56.953 56.287 -0.805 0.000 0.940 52 K CB 0.715 32.812 32.500 -0.671 0.000 1.019 52 K HN 2.439 nan 8.250 nan 0.000 0.475 53 G N 0.000 108.529 108.800 -0.452 0.000 5.446 53 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 53 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 53 G CA 0.000 44.960 45.100 -0.234 0.000 0.502 53 G HN 0.000 nan 8.290 nan 0.000 0.925