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 2occ_1_L DATA FIRST_RESID 1 DATA SEQUENCE SHYEEGPGKN IPFSVENKWR LLAMMTLFFG SGFAAPFFIV RHQLLKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.228 63.200 0.047 0.000 0.593 2 H N 1.111 120.031 119.070 -0.250 0.000 2.547 2 H HA 0.500 5.056 4.556 0.000 0.000 0.272 2 H C -0.471 174.657 175.328 -0.334 0.000 0.971 2 H CA -0.320 55.530 56.048 -0.329 0.000 1.245 2 H CB -0.217 29.269 29.762 -0.460 0.000 1.440 2 H HN 0.464 nan 8.280 nan 0.000 0.540 3 Y N 1.660 121.995 120.300 0.058 0.000 2.326 3 Y HA 0.190 4.740 4.550 0.000 0.000 0.333 3 Y C 1.093 176.988 175.900 -0.009 0.000 1.240 3 Y CA -0.622 57.466 58.100 -0.021 0.000 1.365 3 Y CB 0.440 38.887 38.460 -0.022 0.000 1.289 3 Y HN 0.026 nan 8.280 nan 0.000 0.548 4 E N 2.064 122.340 120.200 0.126 0.000 2.404 4 E HA 0.121 4.471 4.350 0.000 0.000 0.261 4 E C -0.698 175.933 176.600 0.052 0.000 1.074 4 E CA -0.011 56.423 56.400 0.057 0.000 0.917 4 E CB 0.699 30.412 29.700 0.021 0.000 0.965 4 E HN 0.666 nan 8.360 nan 0.000 0.433 5 E N -0.627 119.588 120.200 0.026 0.000 2.392 5 E HA 0.636 4.986 4.350 0.000 0.000 0.269 5 E C -0.319 176.277 176.600 -0.006 0.000 0.924 5 E CA -0.838 55.570 56.400 0.013 0.000 0.784 5 E CB 2.153 31.867 29.700 0.023 0.000 1.292 5 E HN 0.612 nan 8.360 nan 0.000 0.447 6 G N 1.161 109.953 108.800 -0.014 0.000 2.603 6 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 6 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 6 G C -2.841 172.037 174.900 -0.036 0.000 1.286 6 G CA -1.353 43.735 45.100 -0.021 0.000 0.871 6 G HN 0.364 nan 8.290 nan 0.000 0.568 7 P HA 0.319 nan 4.420 nan 0.000 0.259 7 P C 1.120 178.382 177.300 -0.064 0.000 1.163 7 P CA 2.454 65.527 63.100 -0.045 0.000 0.760 7 P CB 0.362 32.041 31.700 -0.034 0.000 0.762 8 G N 2.852 111.596 108.800 -0.093 0.000 2.162 8 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 8 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 8 G C 0.910 175.719 174.900 -0.151 0.000 0.976 8 G CA 0.052 45.072 45.100 -0.134 0.000 0.655 8 G HN 0.515 nan 8.290 nan 0.000 0.533 9 K N 0.083 120.411 120.400 -0.121 0.000 2.412 9 K HA 0.110 4.430 4.320 0.000 0.000 0.202 9 K C 1.208 177.742 176.600 -0.109 0.000 1.102 9 K CA 0.599 56.824 56.287 -0.103 0.000 1.027 9 K CB 0.249 32.716 32.500 -0.055 0.000 0.931 9 K HN 0.579 nan 8.250 nan 0.000 0.557 10 N N 1.850 120.476 118.700 -0.123 0.000 2.378 10 N HA 0.072 4.812 4.740 0.000 0.000 0.243 10 N C 0.194 175.605 175.510 -0.164 0.000 1.137 10 N CA -0.263 52.716 53.050 -0.118 0.000 0.862 10 N CB -0.405 38.032 38.487 -0.082 0.000 1.116 10 N HN 0.221 nan 8.380 nan 0.000 0.499 11 I N -4.109 116.313 120.570 -0.248 0.000 2.730 11 I HA 0.502 4.672 4.170 0.000 0.000 0.298 11 I C -1.939 173.990 176.117 -0.314 0.000 1.089 11 I CA -2.168 58.922 61.300 -0.351 0.000 1.041 11 I CB 2.338 39.901 38.000 -0.729 0.000 1.235 11 I HN -0.337 nan 8.210 nan 0.000 0.423 12 P HA 0.057 nan 4.420 nan 0.000 0.242 12 P C -0.296 177.016 177.300 0.021 0.000 1.197 12 P CA 0.749 63.819 63.100 -0.049 0.000 0.765 12 P CB -0.249 31.463 31.700 0.020 0.000 0.936 13 F N -1.760 118.134 119.950 -0.093 0.000 2.546 13 F HA 0.708 5.235 4.527 0.000 0.000 0.320 13 F C 0.044 175.805 175.800 -0.065 0.000 1.076 13 F CA -1.988 55.958 58.000 -0.089 0.000 0.928 13 F CB 0.732 39.654 39.000 -0.130 0.000 1.189 13 F HN -0.366 nan 8.300 nan 0.000 0.465 14 S N 0.969 116.704 115.700 0.058 0.000 2.545 14 S HA 0.412 4.882 4.470 0.000 0.000 0.275 14 S C -0.064 174.567 174.600 0.052 0.000 1.299 14 S CA -0.370 57.823 58.200 -0.012 0.000 1.048 14 S CB 1.235 64.444 63.200 0.014 0.000 0.938 14 S HN 0.773 nan 8.310 nan 0.000 0.496 15 V N 4.704 124.601 119.914 -0.028 0.000 3.159 15 V HA 0.295 4.415 4.120 0.000 0.000 0.333 15 V C 0.657 176.740 176.094 -0.018 0.000 1.424 15 V CA -0.165 62.140 62.300 0.007 0.000 1.125 15 V CB 0.248 32.049 31.823 -0.037 0.000 1.075 15 V HN 0.835 nan 8.190 nan 0.000 0.482 16 E N 1.334 121.526 120.200 -0.014 0.000 2.511 16 E HA 0.131 4.481 4.350 0.000 0.000 0.196 16 E C 0.511 177.106 176.600 -0.007 0.000 1.066 16 E CA 0.216 56.607 56.400 -0.015 0.000 0.871 16 E CB -0.011 29.683 29.700 -0.011 0.000 0.863 16 E HN 0.590 nan 8.360 nan 0.000 0.520 17 N N 0.667 119.362 118.700 -0.008 0.000 2.655 17 N HA -0.011 4.729 4.740 0.000 0.000 0.277 17 N C 0.763 176.232 175.510 -0.069 0.000 1.177 17 N CA 0.009 53.053 53.050 -0.010 0.000 0.882 17 N CB 1.063 39.581 38.487 0.053 0.000 1.481 17 N HN -0.095 nan 8.380 nan 0.000 0.547 18 K N 1.780 122.045 120.400 -0.225 0.000 2.218 18 K HA -0.112 4.208 4.320 0.000 0.000 0.205 18 K C 0.773 177.120 176.600 -0.421 0.000 1.046 18 K CA 1.121 57.167 56.287 -0.402 0.000 0.933 18 K CB -0.056 32.049 32.500 -0.659 0.000 0.728 18 K HN 0.503 nan 8.250 nan 0.000 0.454 19 W N 1.308 122.624 121.300 0.027 0.000 2.453 19 W HA 0.125 4.785 4.660 -0.000 0.000 0.289 19 W C 2.660 179.195 176.519 0.027 0.000 1.215 19 W CA 0.080 57.439 57.345 0.024 0.000 1.297 19 W CB 0.027 29.498 29.460 0.018 0.000 1.113 19 W HN 0.030 nan 8.180 nan 0.000 0.551 20 R N 0.895 121.519 120.500 0.206 0.000 2.115 20 R HA -0.129 4.211 4.340 0.000 0.000 0.226 20 R C 2.046 178.404 176.300 0.098 0.000 1.100 20 R CA 1.133 57.315 56.100 0.137 0.000 0.980 20 R CB -0.543 29.819 30.300 0.103 0.000 0.875 20 R HN 0.248 nan 8.270 nan 0.000 0.445 21 L N 1.240 122.504 121.223 0.068 0.000 2.056 21 L HA -0.119 4.221 4.340 0.000 0.000 0.207 21 L C 2.166 179.061 176.870 0.043 0.000 1.078 21 L CA 1.477 56.346 54.840 0.049 0.000 0.749 21 L CB -0.551 41.528 42.059 0.033 0.000 0.901 21 L HN 0.218 nan 8.230 nan 0.000 0.433 22 L N -0.656 120.602 121.223 0.057 0.000 2.013 22 L HA -0.273 4.067 4.340 0.000 0.000 0.212 22 L C 2.551 179.489 176.870 0.114 0.000 1.073 22 L CA 1.772 56.669 54.840 0.095 0.000 0.753 22 L CB -0.593 41.587 42.059 0.201 0.000 0.890 22 L HN 0.470 nan 8.230 nan 0.000 0.432 23 A N -0.569 122.326 122.820 0.125 0.000 1.877 23 A HA -0.262 4.058 4.320 0.000 0.000 0.216 23 A C 2.188 179.820 177.584 0.080 0.000 1.186 23 A CA 1.901 54.000 52.037 0.104 0.000 0.620 23 A CB -0.460 18.600 19.000 0.101 0.000 0.822 23 A HN 0.459 nan 8.150 nan 0.000 0.443 24 M N -1.331 118.302 119.600 0.056 0.000 2.175 24 M HA -0.110 4.370 4.480 0.000 0.000 0.264 24 M C 2.373 178.684 176.300 0.018 0.000 1.063 24 M CA 1.543 56.854 55.300 0.018 0.000 1.119 24 M CB -0.379 32.204 32.600 -0.028 0.000 1.377 24 M HN 0.426 nan 8.290 nan 0.000 0.415 25 M N -1.093 118.526 119.600 0.032 0.000 2.229 25 M HA -0.153 4.327 4.480 0.000 0.000 0.264 25 M C 2.056 178.527 176.300 0.284 0.000 1.063 25 M CA 1.396 56.782 55.300 0.143 0.000 1.114 25 M CB -0.540 32.150 32.600 0.151 0.000 1.387 25 M HN 0.236 nan 8.290 nan 0.000 0.420 26 T N 0.958 115.620 114.554 0.180 0.000 2.737 26 T HA -0.098 4.252 4.350 0.000 0.000 0.265 26 T C 1.667 176.461 174.700 0.156 0.000 1.038 26 T CA 1.142 63.339 62.100 0.162 0.000 1.144 26 T CB -0.064 68.871 68.868 0.113 0.000 0.866 26 T HN 0.114 nan 8.240 nan 0.000 0.434 27 L N 0.185 121.483 121.223 0.126 0.000 2.056 27 L HA 0.089 4.429 4.340 0.000 0.000 0.207 27 L C 1.927 178.861 176.870 0.107 0.000 1.078 27 L CA 1.449 56.348 54.840 0.099 0.000 0.749 27 L CB -1.019 41.085 42.059 0.076 0.000 0.901 27 L HN 0.232 nan 8.230 nan 0.000 0.433 28 F N -0.216 119.691 119.950 -0.071 0.000 2.010 28 F HA -0.287 4.240 4.527 -0.000 0.000 0.296 28 F C 2.322 178.018 175.800 -0.174 0.000 1.146 28 F CA 1.732 59.609 58.000 -0.206 0.000 1.181 28 F CB -0.614 38.134 39.000 -0.420 0.000 0.965 28 F HN -0.001 nan 8.300 nan 0.000 0.480 29 F N 0.555 120.554 119.950 0.081 0.000 2.234 29 F HA 0.015 4.542 4.527 0.000 0.000 0.299 29 F C 2.651 178.462 175.800 0.018 0.000 1.087 29 F CA 1.198 59.187 58.000 -0.018 0.000 1.340 29 F CB -1.468 37.573 39.000 0.068 0.000 1.031 29 F HN 0.107 nan 8.300 nan 0.000 0.500 30 G N -0.208 108.727 108.800 0.225 0.000 2.421 30 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 30 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 30 G C 1.825 176.827 174.900 0.170 0.000 1.171 30 G CA 1.229 46.443 45.100 0.189 0.000 0.775 30 G HN 0.441 nan 8.290 nan 0.000 0.543 31 S N 0.713 116.455 115.700 0.071 0.000 2.382 31 S HA 0.032 4.502 4.470 0.000 0.000 0.228 31 S C 2.465 177.081 174.600 0.027 0.000 1.027 31 S CA 1.626 59.841 58.200 0.026 0.000 0.991 31 S CB -0.819 62.355 63.200 -0.044 0.000 0.823 31 S HN 0.456 nan 8.310 nan 0.000 0.469 32 G N 0.343 109.131 108.800 -0.020 0.000 2.402 32 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 32 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 32 G C 1.193 176.171 174.900 0.130 0.000 1.162 32 G CA 0.698 45.790 45.100 -0.013 0.000 0.777 32 G HN 0.530 nan 8.290 nan 0.000 0.539 33 F N 2.168 122.167 119.950 0.081 0.000 2.259 33 F HA 0.257 4.784 4.527 -0.000 0.000 0.298 33 F C 2.654 178.616 175.800 0.270 0.000 1.088 33 F CA 0.931 59.026 58.000 0.160 0.000 1.358 33 F CB 0.017 39.110 39.000 0.155 0.000 1.040 33 F HN 0.207 nan 8.300 nan 0.000 0.505 34 A N 0.164 123.161 122.820 0.295 0.000 1.968 34 A HA 0.085 4.405 4.320 0.000 0.000 0.217 34 A C 2.417 180.216 177.584 0.358 0.000 1.169 34 A CA 1.180 53.423 52.037 0.343 0.000 0.638 34 A CB -1.392 17.813 19.000 0.342 0.000 0.812 34 A HN 0.422 nan 8.150 nan 0.000 0.446 35 A N 0.867 123.799 122.820 0.186 0.000 1.869 35 A HA -0.162 4.158 4.320 0.000 0.000 0.218 35 A C 0.296 177.932 177.584 0.087 0.000 1.203 35 A CA 2.243 54.357 52.037 0.127 0.000 0.638 35 A CB -1.915 17.101 19.000 0.026 0.000 0.831 35 A HN 0.444 nan 8.150 nan 0.000 0.450 36 P HA -0.141 nan 4.420 nan 0.000 0.215 36 P C 1.044 178.205 177.300 -0.232 0.000 1.153 36 P CA 1.197 64.174 63.100 -0.205 0.000 0.853 36 P CB -0.204 31.252 31.700 -0.405 0.000 0.788 37 F N -2.438 117.435 119.950 -0.129 0.000 2.171 37 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 37 F C 1.965 177.615 175.800 -0.251 0.000 1.090 37 F CA 1.272 59.147 58.000 -0.209 0.000 1.293 37 F CB -1.156 37.674 39.000 -0.283 0.000 1.013 37 F HN -0.138 nan 8.300 nan 0.000 0.486 38 F N -0.621 119.403 119.950 0.123 0.000 2.512 38 F HA 0.020 4.547 4.527 0.000 0.000 0.296 38 F C 2.120 177.952 175.800 0.054 0.000 1.110 38 F CA 0.587 58.633 58.000 0.078 0.000 1.446 38 F CB -0.519 38.512 39.000 0.051 0.000 1.092 38 F HN -0.098 nan 8.300 nan 0.000 0.554 39 I N -1.221 119.433 120.570 0.141 0.000 2.333 39 I HA -0.198 3.972 4.170 0.000 0.000 0.246 39 I C 2.178 178.351 176.117 0.093 0.000 1.106 39 I CA 0.628 61.988 61.300 0.100 0.000 1.411 39 I CB -0.396 37.621 38.000 0.027 0.000 1.082 39 I HN -0.138 nan 8.210 nan 0.000 0.420 40 V N 0.969 120.887 119.914 0.008 0.000 2.407 40 V HA -0.283 3.837 4.120 0.000 0.000 0.248 40 V C 2.618 178.716 176.094 0.007 0.000 1.055 40 V CA 1.889 64.177 62.300 -0.020 0.000 1.049 40 V CB -0.787 30.987 31.823 -0.082 0.000 0.662 40 V HN 0.413 nan 8.190 nan 0.000 0.455 41 R N -0.346 120.163 120.500 0.014 0.000 2.075 41 R HA -0.231 4.109 4.340 0.000 0.000 0.232 41 R C 2.432 178.779 176.300 0.078 0.000 1.126 41 R CA 2.156 58.266 56.100 0.017 0.000 0.963 41 R CB -0.423 29.860 30.300 -0.029 0.000 0.858 41 R HN 0.749 nan 8.270 nan 0.000 0.435 42 H N 0.029 119.123 119.070 0.039 0.000 2.387 42 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 42 H C 1.915 177.254 175.328 0.018 0.000 1.090 42 H CA 1.753 57.827 56.048 0.044 0.000 1.332 42 H CB 0.159 29.958 29.762 0.061 0.000 1.386 42 H HN 0.200 nan 8.280 nan 0.000 0.516 43 Q N -0.312 119.466 119.800 -0.036 0.000 2.172 43 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 43 Q C 2.146 178.085 176.000 -0.101 0.000 0.964 43 Q CA 0.656 56.394 55.803 -0.108 0.000 0.855 43 Q CB 0.013 28.742 28.738 -0.014 0.000 0.918 43 Q HN 0.425 nan 8.270 nan 0.000 0.444 44 L N 0.107 121.295 121.223 -0.059 0.000 2.156 44 L HA -0.076 4.264 4.340 0.000 0.000 0.208 44 L C 1.905 178.742 176.870 -0.056 0.000 1.095 44 L CA 1.229 56.041 54.840 -0.048 0.000 0.770 44 L CB -0.471 41.571 42.059 -0.029 0.000 0.914 44 L HN 0.146 nan 8.230 nan 0.000 0.439 45 L N -1.282 119.900 121.223 -0.068 0.000 2.627 45 L HA -0.032 4.308 4.340 0.000 0.000 0.232 45 L C 1.695 178.510 176.870 -0.091 0.000 1.150 45 L CA 0.244 55.048 54.840 -0.059 0.000 0.917 45 L CB -0.312 41.735 42.059 -0.021 0.000 1.104 45 L HN 0.233 nan 8.230 nan 0.000 0.445 46 K N -0.684 119.640 120.400 -0.126 0.000 2.313 46 K HA 0.191 4.511 4.320 0.000 0.000 0.197 46 K C 0.410 176.968 176.600 -0.071 0.000 1.061 46 K CA 0.232 56.446 56.287 -0.121 0.000 0.980 46 K CB 0.748 33.141 32.500 -0.179 0.000 0.888 46 K HN -0.078 nan 8.250 nan 0.000 0.502 47 K N 0.000 120.363 120.400 -0.062 0.000 0.000 47 K HA 0.000 4.320 4.320 0.000 0.000 0.000 47 K CA 0.000 56.262 56.287 -0.041 0.000 0.000 47 K CB 0.000 32.480 32.500 -0.034 0.000 0.000 47 K HN 0.000 nan 8.250 nan 0.000 0.000