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 1u57_2_A DATA FIRST_RESID 1 DATA SEQUENCE LEEMMTACQG VGGPGHKARV LAEAMSQVTN SATIMMQRGN FRNQRKIV 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 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 1 L C 0.000 176.868 176.870 -0.003 0.000 1.165 1 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 2 E N 1.654 121.852 120.200 -0.003 0.000 2.467 2 E HA -0.049 4.298 4.350 -0.004 0.000 0.321 2 E C 0.103 176.700 176.600 -0.004 0.000 1.388 2 E CA 0.012 56.410 56.400 -0.004 0.000 1.508 2 E CB -2.027 27.670 29.700 -0.005 0.000 1.250 2 E HN 0.545 8.903 8.360 -0.004 0.000 0.500 3 E N -0.637 119.561 120.200 -0.004 0.000 2.505 3 E HA -0.215 4.132 4.350 -0.004 0.000 0.197 3 E C -0.720 175.878 176.600 -0.004 0.000 1.111 3 E CA 1.568 57.966 56.400 -0.003 0.000 0.887 3 E CB -0.503 29.196 29.700 -0.003 0.000 0.913 3 E HN 0.149 8.432 8.360 -0.003 0.075 0.517 4 M N -0.800 118.797 119.600 -0.004 0.000 2.718 4 M HA 0.019 4.496 4.480 -0.004 0.000 0.259 4 M C 0.449 176.745 176.300 -0.007 0.000 1.240 4 M CA 1.470 56.767 55.300 -0.005 0.000 1.210 4 M CB 0.356 32.953 32.600 -0.005 0.000 1.281 4 M HN -0.483 7.642 8.290 -0.005 0.162 0.515 5 M N 0.280 119.875 119.600 -0.008 0.000 2.175 5 M HA -0.367 4.106 4.480 -0.012 0.000 0.264 5 M C 2.011 178.306 176.300 -0.010 0.000 1.063 5 M CA 3.977 59.271 55.300 -0.010 0.000 1.119 5 M CB 0.058 32.652 32.600 -0.009 0.000 1.377 5 M HN -0.465 7.821 8.290 -0.007 0.000 0.415 6 T N -0.410 114.139 114.554 -0.008 0.000 2.821 6 T HA -0.389 3.957 4.350 -0.007 0.000 0.267 6 T C 1.837 176.533 174.700 -0.007 0.000 1.046 6 T CA 3.812 65.907 62.100 -0.007 0.000 1.139 6 T CB -0.008 68.857 68.868 -0.005 0.000 0.871 6 T HN -0.231 8.005 8.240 -0.007 0.000 0.454 7 A N 1.730 124.547 122.820 -0.006 0.000 1.832 7 A HA -0.118 4.199 4.320 -0.004 0.000 0.214 7 A C 0.985 178.565 177.584 -0.007 0.000 1.200 7 A CA 2.368 54.402 52.037 -0.005 0.000 0.610 7 A CB -0.378 18.620 19.000 -0.004 0.000 0.842 7 A HN -0.053 8.010 8.150 -0.006 0.084 0.444 8 C N -0.391 118.904 119.300 -0.010 0.000 3.089 8 C HA 0.008 4.460 4.460 -0.013 0.000 0.548 8 C C -0.377 174.601 174.990 -0.020 0.000 1.205 8 C CA -0.541 58.468 59.018 -0.014 0.000 1.398 8 C CB -2.242 25.489 27.740 -0.014 0.000 1.764 8 C HN -0.081 8.144 8.230 -0.009 0.000 0.638 9 Q N 0.941 120.730 119.800 -0.018 0.000 2.414 9 Q HA 0.098 4.492 4.340 -0.021 -0.067 0.206 9 Q C 1.026 177.008 176.000 -0.030 0.000 1.058 9 Q CA -0.207 55.584 55.803 -0.021 0.000 1.025 9 Q CB 0.103 28.832 28.738 -0.014 0.000 1.196 9 Q HN -0.517 7.666 8.270 -0.014 0.079 0.586 10 G N -1.886 106.896 108.800 -0.030 0.000 3.332 10 G HA2 0.035 3.961 3.960 -0.057 0.000 0.242 10 G HA3 0.035 3.975 3.960 -0.035 0.000 0.242 10 G C 0.383 175.265 174.900 -0.030 0.000 1.276 10 G CA -0.433 44.643 45.100 -0.039 0.000 0.988 10 G HN 0.352 8.628 8.290 -0.023 0.000 0.517 11 V N 0.699 120.600 119.914 -0.021 0.000 2.548 11 V HA -0.156 3.960 4.120 -0.006 0.000 0.249 11 V C -0.181 175.911 176.094 -0.003 0.000 1.055 11 V CA 0.789 63.083 62.300 -0.009 0.000 1.065 11 V CB 0.524 32.345 31.823 -0.004 0.000 0.681 11 V HN -0.330 7.731 8.190 -0.022 0.116 0.462 12 G N -1.289 107.502 108.800 -0.016 0.000 2.929 12 G HA2 -0.313 3.615 3.960 -0.053 0.000 0.335 12 G HA3 -0.313 3.668 3.960 0.036 0.000 0.335 12 G C -0.724 174.200 174.900 0.040 0.000 1.054 12 G CA -0.473 44.630 45.100 0.004 0.000 1.067 12 G HN -0.887 7.366 8.290 -0.031 0.018 0.472 13 G N 2.248 111.070 108.800 0.036 0.000 2.664 13 G HA2 -0.028 3.949 3.960 0.029 0.000 0.242 13 G HA3 -0.028 3.954 3.960 0.037 0.000 0.242 13 G C -0.943 173.998 174.900 0.068 0.000 1.225 13 G CA -1.807 43.319 45.100 0.043 0.000 0.849 13 G HN 0.219 8.515 8.290 0.009 0.000 0.581 14 P HA -0.251 4.189 4.420 0.033 0.000 0.214 14 P C 1.825 179.149 177.300 0.040 0.000 1.163 14 P CA 2.337 65.459 63.100 0.036 0.000 0.889 14 P CB 0.065 31.779 31.700 0.022 0.000 0.790 15 G N -3.409 105.417 108.800 0.044 0.000 2.503 15 G HA2 -0.239 3.733 3.960 0.020 0.000 0.221 15 G HA3 -0.239 3.748 3.960 0.046 0.000 0.221 15 G C 1.515 176.448 174.900 0.053 0.000 1.131 15 G CA 2.051 47.175 45.100 0.041 0.000 0.756 15 G HN 0.487 8.801 8.290 0.040 0.000 0.572 16 H N 1.795 120.865 119.070 -0.001 0.000 2.465 16 H HA 0.080 4.635 4.556 -0.001 0.000 0.289 16 H C 1.963 177.290 175.328 -0.001 0.000 1.022 16 H CA 2.412 58.460 56.048 -0.001 0.000 1.340 16 H CB 0.483 30.245 29.762 -0.001 0.000 1.437 16 H HN -0.640 7.614 8.280 0.167 0.126 0.539 17 K N -0.529 119.920 120.400 0.081 0.000 2.211 17 K HA -0.356 3.992 4.320 0.048 0.000 0.204 17 K C 2.316 178.893 176.600 -0.037 0.000 1.047 17 K CA 2.765 59.070 56.287 0.029 0.000 0.935 17 K CB -0.567 31.961 32.500 0.046 0.000 0.728 17 K HN 0.220 8.448 8.250 0.116 0.092 0.452 18 A N -1.099 121.694 122.820 -0.045 0.000 1.897 18 A HA -0.191 4.106 4.320 -0.039 0.000 0.215 18 A C 1.758 179.283 177.584 -0.098 0.000 1.181 18 A CA 3.155 55.160 52.037 -0.053 0.000 0.620 18 A CB -0.692 18.288 19.000 -0.032 0.000 0.821 18 A HN 0.513 8.624 8.150 -0.022 0.027 0.443 19 R N -1.181 119.215 120.500 -0.173 0.000 2.092 19 R HA -0.191 4.065 4.340 -0.139 0.000 0.231 19 R C 2.263 178.415 176.300 -0.247 0.000 1.119 19 R CA 2.934 58.899 56.100 -0.224 0.000 0.970 19 R CB 0.163 30.279 30.300 -0.308 0.000 0.864 19 R HN -0.678 7.376 8.270 -0.187 0.104 0.440 20 V N -0.241 119.481 119.914 -0.321 0.000 2.453 20 V HA -0.234 3.774 4.120 -0.185 0.000 0.247 20 V C 1.366 177.407 176.094 -0.089 0.000 1.048 20 V CA 3.057 65.237 62.300 -0.200 0.000 1.049 20 V CB -0.100 31.640 31.823 -0.138 0.000 0.672 20 V HN 0.302 8.160 8.190 -0.377 0.106 0.457 21 L N 0.707 121.886 121.223 -0.074 0.000 1.976 21 L HA -0.333 3.989 4.340 -0.029 0.000 0.209 21 L C 1.336 178.180 176.870 -0.044 0.000 1.071 21 L CA 3.470 58.284 54.840 -0.042 0.000 0.746 21 L CB -0.681 41.359 42.059 -0.032 0.000 0.890 21 L HN -0.343 7.833 8.230 -0.089 0.000 0.432 22 A N -2.138 120.649 122.820 -0.055 0.000 1.958 22 A HA -0.495 3.804 4.320 -0.034 0.000 0.221 22 A C 2.211 179.771 177.584 -0.041 0.000 1.178 22 A CA 3.203 55.213 52.037 -0.045 0.000 0.642 22 A CB -1.206 17.763 19.000 -0.051 0.000 0.816 22 A HN -0.046 8.064 8.150 -0.066 0.000 0.453 23 E N -2.051 118.118 120.200 -0.051 0.000 2.051 23 E HA -0.323 4.007 4.350 -0.033 0.000 0.192 23 E C 2.079 178.663 176.600 -0.026 0.000 0.991 23 E CA 2.820 59.197 56.400 -0.039 0.000 0.799 23 E CB -0.107 29.566 29.700 -0.046 0.000 0.748 23 E HN -0.217 8.084 8.360 -0.071 0.016 0.449 24 A N -1.171 121.633 122.820 -0.026 0.000 1.929 24 A HA -0.143 4.169 4.320 -0.014 0.000 0.216 24 A C 2.157 179.732 177.584 -0.015 0.000 1.176 24 A CA 2.802 54.829 52.037 -0.017 0.000 0.628 24 A CB -0.209 18.783 19.000 -0.014 0.000 0.816 24 A HN -0.224 7.808 8.150 -0.034 0.097 0.444 25 M N -2.804 116.785 119.600 -0.017 0.000 2.254 25 M HA -0.241 4.232 4.480 -0.012 0.000 0.265 25 M C 2.056 178.348 176.300 -0.013 0.000 1.066 25 M CA 2.328 57.620 55.300 -0.014 0.000 1.123 25 M CB -1.293 31.298 32.600 -0.014 0.000 1.388 25 M HN 0.415 8.591 8.290 -0.022 0.101 0.425 26 S N -0.002 115.689 115.700 -0.015 0.000 2.382 26 S HA -0.395 4.068 4.470 -0.012 0.000 0.228 26 S C 2.408 177.000 174.600 -0.013 0.000 1.027 26 S CA 3.045 61.236 58.200 -0.014 0.000 0.991 26 S CB -0.473 62.718 63.200 -0.015 0.000 0.823 26 S HN -0.359 7.940 8.310 -0.019 0.000 0.469 27 Q N 1.507 121.299 119.800 -0.013 0.000 2.096 27 Q HA -0.192 4.140 4.340 -0.013 0.000 0.197 27 Q C 2.276 178.269 176.000 -0.012 0.000 0.964 27 Q CA 3.051 58.846 55.803 -0.012 0.000 0.838 27 Q CB 0.191 28.922 28.738 -0.012 0.000 0.906 27 Q HN -0.644 7.504 8.270 -0.014 0.113 0.444 28 V N 0.393 120.301 119.914 -0.011 0.000 2.323 28 V HA -0.392 3.722 4.120 -0.010 0.000 0.244 28 V C 2.156 178.244 176.094 -0.010 0.000 1.041 28 V CA 4.564 66.858 62.300 -0.010 0.000 1.025 28 V CB -0.152 31.666 31.823 -0.009 0.000 0.656 28 V HN 0.401 8.481 8.190 -0.011 0.104 0.451 29 T N -0.396 114.152 114.554 -0.010 0.000 2.788 29 T HA -0.404 3.942 4.350 -0.008 0.000 0.268 29 T C 1.797 176.491 174.700 -0.010 0.000 1.044 29 T CA 4.678 66.772 62.100 -0.009 0.000 1.139 29 T CB -0.173 68.690 68.868 -0.008 0.000 0.867 29 T HN -0.089 8.145 8.240 -0.010 0.000 0.454 30 N N 0.200 118.893 118.700 -0.012 0.000 2.120 30 N HA -0.286 4.446 4.740 -0.014 0.000 0.188 30 N C 1.860 177.358 175.510 -0.019 0.000 1.024 30 N CA 3.462 56.503 53.050 -0.015 0.000 0.852 30 N CB 0.070 38.548 38.487 -0.015 0.000 1.003 30 N HN -0.418 7.856 8.380 -0.012 0.099 0.424 31 S N 0.404 116.094 115.700 -0.018 0.000 2.399 31 S HA -0.269 4.187 4.470 -0.024 0.000 0.231 31 S C 1.129 175.717 174.600 -0.020 0.000 1.022 31 S CA 3.449 61.638 58.200 -0.020 0.000 0.983 31 S CB -0.309 62.882 63.200 -0.016 0.000 0.803 31 S HN -0.027 8.077 8.310 -0.015 0.197 0.480 32 A N 0.031 122.842 122.820 -0.015 0.000 2.021 32 A HA 0.117 4.429 4.320 -0.014 0.000 0.216 32 A C 1.760 179.336 177.584 -0.014 0.000 1.163 32 A CA 2.450 54.479 52.037 -0.013 0.000 0.676 32 A CB -0.405 18.590 19.000 -0.009 0.000 0.818 32 A HN -0.429 7.589 8.150 -0.014 0.124 0.453 33 T N 1.382 115.927 114.554 -0.014 0.000 2.833 33 T HA -0.308 4.038 4.350 -0.007 0.000 0.269 33 T C 1.673 176.359 174.700 -0.025 0.000 1.054 33 T CA 4.646 66.738 62.100 -0.013 0.000 1.135 33 T CB -0.357 68.504 68.868 -0.011 0.000 0.869 33 T HN -0.076 7.944 8.240 -0.015 0.211 0.466 34 I N 0.954 121.502 120.570 -0.036 0.000 2.286 34 I HA -0.407 3.716 4.170 -0.079 0.000 0.248 34 I C 1.637 177.723 176.117 -0.051 0.000 1.115 34 I CA 3.946 65.211 61.300 -0.058 0.000 1.392 34 I CB -0.688 37.277 38.000 -0.058 0.000 1.065 34 I HN 0.085 8.257 8.210 -0.031 0.020 0.418 35 M N -2.111 117.471 119.600 -0.031 0.000 2.132 35 M HA -0.270 4.195 4.480 -0.025 0.000 0.263 35 M C 2.021 178.313 176.300 -0.013 0.000 1.065 35 M CA 2.459 57.746 55.300 -0.022 0.000 1.122 35 M CB -1.152 31.439 32.600 -0.014 0.000 1.365 35 M HN -0.917 7.207 8.290 -0.026 0.150 0.411 36 M N -2.897 116.699 119.600 -0.007 0.000 2.067 36 M HA -0.223 4.262 4.480 0.009 0.000 0.260 36 M C 2.122 178.432 176.300 0.015 0.000 1.069 36 M CA 2.044 57.348 55.300 0.006 0.000 1.117 36 M CB -0.639 31.966 32.600 0.009 0.000 1.334 36 M HN -0.510 7.773 8.290 -0.010 0.000 0.407 37 Q N -0.214 119.588 119.800 0.003 0.000 2.234 37 Q HA -0.279 4.258 4.340 0.065 -0.158 0.206 37 Q C 2.739 178.727 176.000 -0.020 0.000 0.980 37 Q CA 2.644 58.447 55.803 -0.000 0.000 0.869 37 Q CB -0.202 28.499 28.738 -0.063 0.000 0.912 37 Q HN 0.153 8.417 8.270 -0.011 0.000 0.436 38 R N -0.169 120.311 120.500 -0.034 0.000 4.624 38 R HA -0.172 4.139 4.340 -0.047 0.000 0.214 38 R C -0.790 175.519 176.300 0.016 0.000 2.026 38 R CA -0.130 55.955 56.100 -0.026 0.000 1.676 38 R CB -1.656 28.624 30.300 -0.034 0.000 1.291 38 R HN -0.309 7.796 8.270 -0.035 0.144 0.739 39 G N -1.554 107.278 108.800 0.052 0.000 4.316 39 G HA2 -0.113 3.884 3.960 0.060 0.000 0.196 39 G HA3 -0.113 3.873 3.960 0.042 0.000 0.196 39 G C -1.181 173.774 174.900 0.091 0.000 1.059 39 G CA 1.006 46.143 45.100 0.061 0.000 0.917 39 G HN 0.217 8.418 8.290 0.070 0.131 0.309 40 N N 4.408 123.164 118.700 0.093 0.000 3.193 40 N HA 0.151 4.940 4.740 0.082 0.000 0.312 40 N C -1.216 174.421 175.510 0.212 0.000 1.261 40 N CA 1.089 54.203 53.050 0.107 0.000 1.208 40 N CB -0.743 37.788 38.487 0.074 0.000 1.471 40 N HN -0.000 8.422 8.380 0.070 0.000 0.548 41 F N 1.299 121.248 119.950 -0.001 0.000 1.718 41 F HA 0.144 4.807 4.527 -0.001 -0.136 0.321 41 F C -0.842 174.958 175.800 -0.000 0.000 1.131 41 F CA 2.122 60.121 58.000 -0.001 0.000 1.246 41 F CB 0.988 39.987 39.000 -0.001 0.000 1.766 41 F HN 0.275 8.616 8.300 0.195 0.075 0.307 42 R N 1.415 122.112 120.500 0.328 0.000 2.082 42 R HA -0.335 4.131 4.340 0.211 0.000 0.234 42 R C 1.342 177.684 176.300 0.070 0.000 1.136 42 R CA 2.842 59.052 56.100 0.184 0.000 0.935 42 R CB -0.360 30.026 30.300 0.143 0.000 0.842 42 R HN 0.030 8.511 8.270 0.352 0.000 0.430 43 N N -2.363 116.374 118.700 0.061 0.000 2.106 43 N HA -0.182 4.571 4.740 0.022 0.000 0.188 43 N C 1.857 177.367 175.510 0.000 0.000 1.029 43 N CA 2.239 55.305 53.050 0.027 0.000 0.848 43 N CB 0.156 38.661 38.487 0.030 0.000 1.007 43 N HN -0.259 8.173 8.380 0.088 0.000 0.423 44 Q N -0.905 118.890 119.800 -0.008 0.000 1.956 44 Q HA -0.260 4.064 4.340 -0.027 0.000 0.208 44 Q C 0.126 176.077 176.000 -0.082 0.000 0.998 44 Q CA 1.539 57.316 55.803 -0.044 0.000 0.855 44 Q CB 0.783 29.486 28.738 -0.058 0.000 0.928 44 Q HN -0.146 8.138 8.270 0.022 0.000 0.418 45 R N -2.587 117.827 120.500 -0.143 0.000 2.994 45 R HA -0.298 3.891 4.340 -0.252 0.000 0.267 45 R C -1.167 175.037 176.300 -0.160 0.000 0.914 45 R CA 0.583 56.583 56.100 -0.167 0.000 0.668 45 R CB -2.306 27.939 30.300 -0.091 0.000 1.524 45 R HN -0.137 8.026 8.270 -0.178 0.000 0.478 46 K N 1.651 121.918 120.400 -0.222 0.000 3.736 46 K HA -0.037 4.214 4.320 -0.114 0.000 0.223 46 K C -0.783 175.719 176.600 -0.163 0.000 1.121 46 K CA -0.197 55.991 56.287 -0.165 0.000 1.731 46 K CB 0.712 33.117 32.500 -0.160 0.000 2.462 46 K HN 0.059 8.103 8.250 -0.344 0.000 0.657 47 I N 2.137 122.616 120.570 -0.153 0.000 2.213 47 I HA 0.096 4.211 4.170 -0.093 0.000 0.295 47 I C -0.740 175.282 176.117 -0.159 0.000 1.172 47 I CA -0.545 60.686 61.300 -0.115 0.000 1.443 47 I CB -3.007 34.953 38.000 -0.066 0.000 1.491 47 I HN 0.085 8.200 8.210 -0.159 0.000 0.652 48 V N 0.000 119.798 119.914 -0.194 0.000 2.409 48 V HA 0.000 4.057 4.120 -0.104 0.000 0.244 48 V CA 0.000 62.178 62.300 -0.204 0.000 1.235 48 V CB 0.000 31.466 31.823 -0.595 0.000 1.184 48 V HN 0.000 8.059 8.190 -0.166 0.032 0.556