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 2gpe_1_A DATA FIRST_RESID 2 DATA SEQUENCE GTTTMGVKLD DATRERIKSA ATRIDRTPHW LIKQAIFSYL EQLENSD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.917 174.900 0.028 0.000 0.946 2 G CA 0.000 45.113 45.100 0.021 0.000 0.502 3 T N 0.475 115.046 114.554 0.027 0.000 2.876 3 T HA 0.767 5.119 4.350 0.003 0.000 0.289 3 T C -0.616 174.101 174.700 0.028 0.000 1.014 3 T CA -0.306 61.814 62.100 0.034 0.000 0.986 3 T CB 1.884 70.775 68.868 0.038 0.000 1.021 3 T HN 0.574 nan 8.240 nan 0.000 0.458 4 T N 2.169 116.741 114.554 0.030 0.000 2.876 4 T HA 0.568 4.920 4.350 0.003 0.000 0.289 4 T C -0.534 174.183 174.700 0.029 0.000 1.014 4 T CA -0.588 61.526 62.100 0.024 0.000 0.986 4 T CB 1.619 70.498 68.868 0.018 0.000 1.021 4 T HN 0.514 nan 8.240 nan 0.000 0.458 5 T N 4.504 119.074 114.554 0.026 0.000 2.772 5 T HA 0.549 4.901 4.350 0.003 0.000 0.288 5 T C 0.075 174.786 174.700 0.018 0.000 0.994 5 T CA -0.725 61.394 62.100 0.031 0.000 0.951 5 T CB 0.301 69.189 68.868 0.033 0.000 0.933 5 T HN 0.593 nan 8.240 nan 0.000 0.447 6 M N 1.454 121.060 119.600 0.011 0.000 2.364 6 M HA 0.766 5.248 4.480 0.003 0.000 0.334 6 M C 0.116 176.414 176.300 -0.004 0.000 1.107 6 M CA -0.942 54.357 55.300 -0.001 0.000 0.988 6 M CB 1.481 34.074 32.600 -0.012 0.000 1.673 6 M HN 0.559 nan 8.290 nan 0.000 0.441 7 G N 2.000 110.797 108.800 -0.004 0.000 2.355 7 G HA2 0.454 4.416 3.960 0.003 0.000 0.276 7 G HA3 0.454 4.416 3.960 0.003 0.000 0.276 7 G C -0.959 173.931 174.900 -0.017 0.000 1.198 7 G CA -0.538 44.559 45.100 -0.005 0.000 0.876 7 G HN 0.703 nan 8.290 nan 0.000 0.478 8 V N 2.268 122.169 119.914 -0.022 0.000 2.347 8 V HA 0.707 4.829 4.120 0.003 0.000 0.280 8 V C 0.509 176.588 176.094 -0.025 0.000 1.021 8 V CA -0.653 61.627 62.300 -0.033 0.000 0.847 8 V CB 0.653 32.444 31.823 -0.052 0.000 0.990 8 V HN 0.970 nan 8.190 nan 0.000 0.444 9 K N 7.532 127.917 120.400 -0.024 0.000 2.338 9 K HA 0.633 4.955 4.320 0.003 0.000 0.290 9 K C -0.889 175.697 176.600 -0.023 0.000 1.069 9 K CA -0.027 56.248 56.287 -0.020 0.000 0.941 9 K CB 0.115 32.605 32.500 -0.017 0.000 1.023 9 K HN 0.772 nan 8.250 nan 0.000 0.477 10 L N 3.017 124.229 121.223 -0.019 0.000 2.365 10 L HA 0.390 4.732 4.340 0.003 0.000 0.273 10 L C 0.066 176.927 176.870 -0.015 0.000 1.000 10 L CA -1.414 53.413 54.840 -0.021 0.000 0.819 10 L CB 2.049 44.096 42.059 -0.021 0.000 1.284 10 L HN 0.911 nan 8.230 nan 0.000 0.418 11 D N 0.357 120.747 120.400 -0.016 0.000 2.360 11 D HA -0.004 4.638 4.640 0.003 0.000 0.242 11 D C 0.273 176.567 176.300 -0.009 0.000 1.184 11 D CA -0.337 53.656 54.000 -0.012 0.000 0.930 11 D CB 1.012 41.805 40.800 -0.012 0.000 1.161 11 D HN 0.398 nan 8.370 nan 0.000 0.447 12 D N 0.619 121.015 120.400 -0.006 0.000 2.144 12 D HA -0.123 4.519 4.640 0.003 0.000 0.199 12 D C 1.929 178.226 176.300 -0.004 0.000 0.984 12 D CA 2.020 56.017 54.000 -0.004 0.000 0.834 12 D CB -0.530 40.269 40.800 -0.003 0.000 0.955 12 D HN 0.597 nan 8.370 nan 0.000 0.465 13 A N 0.476 123.292 122.820 -0.005 0.000 1.883 13 A HA -0.200 4.122 4.320 0.003 0.000 0.217 13 A C 2.389 179.969 177.584 -0.006 0.000 1.186 13 A CA 2.321 54.355 52.037 -0.005 0.000 0.624 13 A CB -0.990 18.006 19.000 -0.006 0.000 0.822 13 A HN 0.236 nan 8.150 nan 0.000 0.444 14 T N -0.822 113.726 114.554 -0.010 0.000 2.708 14 T HA -0.148 4.204 4.350 0.003 0.000 0.266 14 T C 2.068 176.763 174.700 -0.009 0.000 1.037 14 T CA 1.383 63.475 62.100 -0.014 0.000 1.146 14 T CB -0.266 68.589 68.868 -0.022 0.000 0.865 14 T HN 0.537 nan 8.240 nan 0.000 0.435 15 R N 0.877 121.373 120.500 -0.007 0.000 2.091 15 R HA -0.140 4.202 4.340 0.003 0.000 0.238 15 R C 2.212 178.515 176.300 0.004 0.000 1.136 15 R CA 1.445 57.545 56.100 -0.001 0.000 0.959 15 R CB -0.081 30.219 30.300 0.000 0.000 0.856 15 R HN 0.302 nan 8.270 nan 0.000 0.437 16 E N 0.252 120.454 120.200 0.003 0.000 2.107 16 E HA -0.141 4.211 4.350 0.003 0.000 0.191 16 E C 2.099 178.703 176.600 0.007 0.000 0.982 16 E CA 0.878 57.281 56.400 0.005 0.000 0.809 16 E CB -0.135 29.567 29.700 0.004 0.000 0.756 16 E HN 0.378 nan 8.360 nan 0.000 0.459 17 R N 0.309 120.811 120.500 0.004 0.000 2.081 17 R HA -0.041 4.301 4.340 0.003 0.000 0.235 17 R C 2.538 178.844 176.300 0.011 0.000 1.131 17 R CA 1.037 57.140 56.100 0.005 0.000 0.960 17 R CB -0.306 29.994 30.300 0.000 0.000 0.856 17 R HN 0.167 nan 8.270 nan 0.000 0.436 18 I N 0.847 121.423 120.570 0.010 0.000 2.179 18 I HA -0.298 3.874 4.170 0.003 0.000 0.242 18 I C 2.169 178.304 176.117 0.031 0.000 1.088 18 I CA 1.481 62.792 61.300 0.019 0.000 1.357 18 I CB -0.209 37.798 38.000 0.011 0.000 1.051 18 I HN 0.107 nan 8.210 nan 0.000 0.409 19 K N 0.346 120.761 120.400 0.025 0.000 2.063 19 K HA -0.150 4.171 4.320 0.003 0.000 0.208 19 K C 2.334 178.948 176.600 0.024 0.000 1.048 19 K CA 1.766 58.069 56.287 0.027 0.000 0.928 19 K CB -0.200 32.312 32.500 0.021 0.000 0.713 19 K HN 0.159 nan 8.250 nan 0.000 0.442 20 S N 0.544 116.255 115.700 0.019 0.000 2.356 20 S HA -0.144 4.328 4.470 0.003 0.000 0.223 20 S C 2.099 176.711 174.600 0.019 0.000 1.032 20 S CA 1.292 59.501 58.200 0.015 0.000 1.005 20 S CB -0.224 62.983 63.200 0.012 0.000 0.867 20 S HN 0.454 nan 8.310 nan 0.000 0.449 21 A N 1.369 124.204 122.820 0.026 0.000 1.930 21 A HA 0.168 4.490 4.320 0.003 0.000 0.217 21 A C 2.318 179.929 177.584 0.045 0.000 1.175 21 A CA 1.635 53.693 52.037 0.034 0.000 0.627 21 A CB -1.004 18.020 19.000 0.039 0.000 0.815 21 A HN 0.503 nan 8.150 nan 0.000 0.443 22 A N -0.820 122.032 122.820 0.055 0.000 1.877 22 A HA -0.090 4.232 4.320 0.003 0.000 0.216 22 A C 2.305 179.902 177.584 0.022 0.000 1.186 22 A CA 2.301 54.378 52.037 0.066 0.000 0.620 22 A CB -1.338 17.714 19.000 0.088 0.000 0.822 22 A HN 0.418 nan 8.150 nan 0.000 0.443 23 T N -0.212 114.351 114.554 0.016 0.000 2.720 23 T HA -0.169 4.183 4.350 0.003 0.000 0.268 23 T C 2.008 176.702 174.700 -0.010 0.000 1.037 23 T CA 1.701 63.800 62.100 -0.001 0.000 1.144 23 T CB -0.270 68.600 68.868 0.003 0.000 0.864 23 T HN 0.518 nan 8.240 nan 0.000 0.444 24 R N 0.863 121.363 120.500 -0.000 0.000 2.159 24 R HA -0.001 4.341 4.340 0.003 0.000 0.237 24 R C 2.101 178.393 176.300 -0.013 0.000 1.131 24 R CA 1.157 57.255 56.100 -0.003 0.000 0.982 24 R CB -0.437 29.867 30.300 0.007 0.000 0.868 24 R HN 0.597 nan 8.270 nan 0.000 0.453 25 I N -2.776 117.782 120.570 -0.019 0.000 3.891 25 I HA 0.233 4.405 4.170 0.003 0.000 0.331 25 I C -0.799 175.250 176.117 -0.113 0.000 1.406 25 I CA -0.245 61.026 61.300 -0.048 0.000 1.139 25 I CB 0.458 38.446 38.000 -0.019 0.000 1.056 25 I HN -0.102 nan 8.210 nan 0.000 0.399 26 D N 2.054 122.399 120.400 -0.092 0.000 2.800 26 D HA -0.135 4.507 4.640 0.003 0.000 0.232 26 D C 0.006 176.200 176.300 -0.178 0.000 1.137 26 D CA 0.720 54.651 54.000 -0.114 0.000 0.718 26 D CB -0.382 40.350 40.800 -0.113 0.000 1.084 26 D HN 0.489 nan 8.370 nan 0.000 0.432 27 R N -0.740 119.666 120.500 -0.156 0.000 2.930 27 R HA 0.629 4.971 4.340 0.003 0.000 0.257 27 R C 0.630 176.923 176.300 -0.011 0.000 1.107 27 R CA -0.466 55.525 56.100 -0.181 0.000 0.999 27 R CB 0.720 30.852 30.300 -0.279 0.000 1.209 27 R HN 0.141 nan 8.270 nan 0.000 0.486 28 T N -2.004 112.596 114.554 0.076 0.000 2.918 28 T HA 0.304 4.656 4.350 0.003 0.000 0.283 28 T C -1.877 172.934 174.700 0.185 0.000 1.001 28 T CA -1.678 60.498 62.100 0.127 0.000 1.041 28 T CB 1.419 70.380 68.868 0.155 0.000 1.028 28 T HN 0.134 nan 8.240 nan 0.000 0.511 29 P HA -0.183 nan 4.420 nan 0.000 0.216 29 P C 1.429 178.816 177.300 0.145 0.000 1.150 29 P CA 1.100 64.274 63.100 0.123 0.000 0.843 29 P CB -0.137 31.614 31.700 0.085 0.000 0.787 30 H N -2.097 117.027 119.070 0.090 0.000 2.321 30 H HA -0.164 4.394 4.556 0.004 0.000 0.300 30 H C 2.011 177.391 175.328 0.085 0.000 1.087 30 H CA 1.809 57.895 56.048 0.064 0.000 1.319 30 H CB -0.807 28.993 29.762 0.063 0.000 1.379 30 H HN 0.141 nan 8.280 nan 0.000 0.501 31 W N 1.597 122.960 121.300 0.104 0.000 2.335 31 W HA -0.241 4.420 4.660 0.002 0.000 0.311 31 W C 2.761 179.266 176.519 -0.022 0.000 1.213 31 W CA 1.938 59.315 57.345 0.053 0.000 1.274 31 W CB -0.667 28.842 29.460 0.081 0.000 1.148 31 W HN 0.233 nan 8.180 nan 0.000 0.498 32 L N 0.393 121.825 121.223 0.348 0.000 2.012 32 L HA -0.251 4.091 4.340 0.003 0.000 0.210 32 L C 2.335 179.140 176.870 -0.108 0.000 1.073 32 L CA 2.109 57.058 54.840 0.182 0.000 0.748 32 L CB -0.612 41.566 42.059 0.198 0.000 0.891 32 L HN 0.073 nan 8.230 nan 0.000 0.431 33 I N -0.292 120.189 120.570 -0.148 0.000 2.226 33 I HA -0.332 3.840 4.170 0.003 0.000 0.245 33 I C 2.560 178.441 176.117 -0.394 0.000 1.100 33 I CA 1.462 62.618 61.300 -0.240 0.000 1.374 33 I CB -0.346 37.513 38.000 -0.234 0.000 1.057 33 I HN 0.236 nan 8.210 nan 0.000 0.413 34 K N 0.129 120.211 120.400 -0.530 0.000 2.057 34 K HA -0.258 4.064 4.320 0.003 0.000 0.207 34 K C 2.185 178.260 176.600 -0.875 0.000 1.049 34 K CA 1.499 57.327 56.287 -0.764 0.000 0.931 34 K CB -0.169 31.925 32.500 -0.676 0.000 0.714 34 K HN 0.163 nan 8.250 nan 0.000 0.440 35 Q N 0.885 120.255 119.800 -0.716 0.000 2.084 35 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 35 Q C 1.837 177.678 176.000 -0.264 0.000 0.978 35 Q CA 1.857 57.342 55.803 -0.530 0.000 0.844 35 Q CB -0.258 27.977 28.738 -0.839 0.000 0.898 35 Q HN 0.297 nan 8.270 nan 0.000 0.426 36 A N 0.323 122.997 122.820 -0.243 0.000 1.892 36 A HA -0.205 4.117 4.320 0.003 0.000 0.218 36 A C 2.139 179.653 177.584 -0.117 0.000 1.188 36 A CA 1.741 53.697 52.037 -0.133 0.000 0.631 36 A CB -0.875 18.044 19.000 -0.136 0.000 0.822 36 A HN 0.499 nan 8.150 nan 0.000 0.447 37 I N -1.642 118.775 120.570 -0.255 0.000 2.142 37 I HA -0.249 3.923 4.170 0.003 0.000 0.240 37 I C 2.301 178.372 176.117 -0.077 0.000 1.078 37 I CA 1.372 62.541 61.300 -0.219 0.000 1.343 37 I CB -0.445 37.310 38.000 -0.409 0.000 1.046 37 I HN 0.293 nan 8.210 nan 0.000 0.405 38 F N 0.492 120.398 119.950 -0.073 0.000 2.095 38 F HA -0.266 4.262 4.527 0.001 0.000 0.298 38 F C 2.988 178.770 175.800 -0.031 0.000 1.104 38 F CA 1.651 59.612 58.000 -0.065 0.000 1.232 38 F CB -1.448 37.484 39.000 -0.113 0.000 0.987 38 F HN 0.041 nan 8.300 nan 0.000 0.475 39 S N -1.130 114.665 115.700 0.159 0.000 2.368 39 S HA -0.263 4.208 4.470 0.003 0.000 0.225 39 S C 2.118 176.783 174.600 0.109 0.000 1.030 39 S CA 1.091 59.355 58.200 0.106 0.000 0.999 39 S CB -0.735 62.514 63.200 0.082 0.000 0.844 39 S HN 0.416 nan 8.310 nan 0.000 0.459 40 Y N 1.798 122.098 120.300 -0.001 0.000 2.200 40 Y HA 0.028 4.579 4.550 0.003 0.000 0.290 40 Y C 1.961 177.863 175.900 0.004 0.000 1.137 40 Y CA 1.572 59.667 58.100 -0.009 0.000 1.163 40 Y CB -0.441 38.001 38.460 -0.031 0.000 0.988 40 Y HN 0.237 nan 8.280 nan 0.000 0.518 41 L N 0.100 121.355 121.223 0.052 0.000 2.042 41 L HA -0.249 4.093 4.340 0.003 0.000 0.210 41 L C 2.583 179.413 176.870 -0.067 0.000 1.076 41 L CA 1.995 56.824 54.840 -0.018 0.000 0.749 41 L CB -0.595 41.516 42.059 0.086 0.000 0.893 41 L HN 0.314 nan 8.230 nan 0.000 0.432 42 E N 0.184 120.371 120.200 -0.021 0.000 2.077 42 E HA -0.311 4.041 4.350 0.003 0.000 0.193 42 E C 2.159 178.714 176.600 -0.074 0.000 0.989 42 E CA 1.616 57.996 56.400 -0.033 0.000 0.800 42 E CB 0.060 29.757 29.700 -0.005 0.000 0.746 42 E HN 0.600 nan 8.360 nan 0.000 0.452 43 Q N 0.295 120.030 119.800 -0.107 0.000 2.079 43 Q HA -0.178 4.164 4.340 0.003 0.000 0.200 43 Q C 2.125 178.012 176.000 -0.188 0.000 0.974 43 Q CA 1.369 57.094 55.803 -0.130 0.000 0.840 43 Q CB -0.408 28.259 28.738 -0.119 0.000 0.898 43 Q HN 0.267 nan 8.270 nan 0.000 0.430 44 L N 0.908 121.948 121.223 -0.305 0.000 2.083 44 L HA -0.073 4.269 4.340 0.003 0.000 0.209 44 L C 1.735 178.516 176.870 -0.150 0.000 1.083 44 L CA 1.969 56.635 54.840 -0.291 0.000 0.752 44 L CB -0.346 41.462 42.059 -0.418 0.000 0.899 44 L HN 0.333 nan 8.230 nan 0.000 0.433 45 E N -0.584 119.548 120.200 -0.113 0.000 2.371 45 E HA 0.025 4.377 4.350 0.003 0.000 0.194 45 E C 0.841 177.410 176.600 -0.053 0.000 1.012 45 E CA 0.403 56.763 56.400 -0.067 0.000 0.860 45 E CB -0.260 29.411 29.700 -0.047 0.000 0.811 45 E HN 0.688 nan 8.360 nan 0.000 0.502 46 N N 0.920 119.585 118.700 -0.058 0.000 2.530 46 N HA 0.151 4.893 4.740 0.003 0.000 0.273 46 N C -0.216 175.272 175.510 -0.037 0.000 1.173 46 N CA -0.239 52.786 53.050 -0.042 0.000 0.967 46 N CB 0.789 39.252 38.487 -0.040 0.000 1.109 46 N HN -0.122 nan 8.380 nan 0.000 0.453 47 S N 1.036 116.719 115.700 -0.028 0.000 2.548 47 S HA 0.288 4.760 4.470 0.003 0.000 0.277 47 S C -0.535 174.052 174.600 -0.021 0.000 1.315 47 S CA -0.517 57.669 58.200 -0.023 0.000 1.050 47 S CB 0.408 63.597 63.200 -0.018 0.000 0.918 47 S HN 0.763 nan 8.310 nan 0.000 0.497 48 D N 0.000 120.389 120.400 -0.019 0.000 0.000 48 D HA 0.000 4.642 4.640 0.003 0.000 0.000 48 D CA 0.000 53.990 54.000 -0.016 0.000 0.000 48 D CB 0.000 40.790 40.800 -0.016 0.000 0.000 48 D HN 0.000 nan 8.370 nan 0.000 0.000