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 2eov_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCSDCGK SFTWKSRLRI HQKCHTGERH SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.109 45.100 0.016 0.000 0.502 2 S N 3.398 119.109 115.700 0.018 0.000 2.474 2 S HA 0.380 4.866 4.470 0.026 0.000 0.321 2 S C -0.065 174.544 174.600 0.015 0.000 1.080 2 S CA -0.623 57.589 58.200 0.020 0.000 1.106 2 S CB 1.196 64.408 63.200 0.019 0.000 0.984 2 S HN -0.221 8.098 8.310 0.015 0.000 0.464 3 S N 5.465 121.175 115.700 0.016 0.000 2.687 3 S HA 0.121 4.594 4.470 0.005 0.000 0.283 3 S C 0.241 174.841 174.600 0.001 0.000 1.170 3 S CA -0.109 58.096 58.200 0.008 0.000 1.008 3 S CB 0.894 64.099 63.200 0.007 0.000 1.026 3 S HN 0.228 8.552 8.310 0.023 0.000 0.541 4 G N 1.349 110.144 108.800 -0.008 0.000 2.354 4 G HA2 0.133 4.081 3.960 -0.019 0.000 0.285 4 G HA3 0.133 4.086 3.960 -0.012 0.000 0.285 4 G C -1.079 173.805 174.900 -0.027 0.000 1.390 4 G CA 0.304 45.394 45.100 -0.017 0.000 1.231 4 G HN 0.054 8.339 8.290 -0.009 0.000 0.603 5 S N 4.258 119.931 115.700 -0.045 0.000 2.622 5 S HA 0.149 4.595 4.470 -0.040 0.000 0.283 5 S C 0.002 174.560 174.600 -0.070 0.000 1.197 5 S CA -0.885 57.282 58.200 -0.054 0.000 1.146 5 S CB 0.393 63.555 63.200 -0.063 0.000 1.007 5 S HN -0.097 8.180 8.310 -0.054 0.000 0.478 6 S N 4.744 120.412 115.700 -0.053 0.000 2.451 6 S HA 0.269 4.696 4.470 -0.072 0.000 0.301 6 S C -0.013 174.558 174.600 -0.048 0.000 1.116 6 S CA -0.386 57.782 58.200 -0.055 0.000 1.093 6 S CB 1.144 64.321 63.200 -0.039 0.000 1.017 6 S HN 0.168 8.454 8.310 -0.040 0.000 0.482 7 G N 3.466 112.234 108.800 -0.054 0.000 3.411 7 G HA2 0.140 4.077 3.960 -0.038 0.000 0.186 7 G HA3 0.140 4.070 3.960 -0.049 0.000 0.186 7 G C -1.296 173.582 174.900 -0.037 0.000 1.766 7 G CA -0.263 44.810 45.100 -0.044 0.000 0.971 7 G HN 0.380 8.630 8.290 -0.066 0.000 0.590 8 T N 0.275 114.806 114.554 -0.038 0.000 3.578 8 T HA 0.042 4.373 4.350 -0.032 0.000 0.343 8 T C -0.180 174.496 174.700 -0.040 0.000 1.126 8 T CA 0.303 62.383 62.100 -0.034 0.000 1.092 8 T CB 0.693 69.544 68.868 -0.028 0.000 1.160 8 T HN -0.078 8.136 8.240 -0.043 0.000 0.469 9 G N 6.168 114.944 108.800 -0.039 0.000 3.233 9 G HA2 -0.105 3.830 3.960 -0.041 0.000 0.686 9 G HA3 -0.105 3.825 3.960 -0.051 0.000 0.686 9 G C -1.994 172.877 174.900 -0.049 0.000 1.153 9 G CA -0.572 44.501 45.100 -0.045 0.000 0.853 9 G HN -0.051 8.218 8.290 -0.035 0.000 0.582 10 E N 1.921 122.092 120.200 -0.048 0.000 2.383 10 E HA -0.151 4.176 4.350 -0.038 0.000 0.257 10 E C -0.273 176.285 176.600 -0.069 0.000 1.079 10 E CA 0.196 56.567 56.400 -0.049 0.000 0.934 10 E CB 0.240 29.913 29.700 -0.046 0.000 0.978 10 E HN 0.073 8.406 8.360 -0.045 0.000 0.462 11 K N 8.104 128.470 120.400 -0.056 0.000 2.270 11 K HA 0.148 4.403 4.320 -0.108 0.000 0.276 11 K C -0.794 175.720 176.600 -0.142 0.000 1.023 11 K CA -2.355 53.888 56.287 -0.074 0.000 0.955 11 K CB -0.151 32.357 32.500 0.014 0.000 0.975 11 K HN 0.189 8.419 8.250 -0.033 0.000 0.471 12 P HA -0.041 4.174 4.420 -0.343 0.000 0.239 12 P C -1.463 175.422 177.300 -0.692 0.000 1.184 12 P CA 0.755 63.518 63.100 -0.561 0.000 0.760 12 P CB 0.432 31.643 31.700 -0.815 0.000 0.884 13 Y N -2.061 118.264 120.300 0.041 0.000 2.477 13 Y HA 0.156 4.729 4.550 0.038 0.000 0.347 13 Y C -1.634 174.337 175.900 0.119 0.000 0.981 13 Y CA -1.492 56.646 58.100 0.063 0.000 1.033 13 Y CB 2.944 41.444 38.460 0.066 0.000 1.245 13 Y HN -0.718 7.398 8.280 -0.104 0.102 0.455 14 K N 2.799 123.348 120.400 0.249 0.000 2.553 14 K HA 0.347 5.014 4.320 0.329 -0.150 0.250 14 K C -1.876 174.828 176.600 0.173 0.000 0.953 14 K CA -1.078 55.344 56.287 0.225 0.000 0.800 14 K CB 3.321 35.904 32.500 0.139 0.000 1.243 14 K HN 0.060 8.443 8.250 0.223 0.000 0.435 15 C N 6.959 126.397 119.300 0.229 0.000 2.619 15 C HA 0.030 4.540 4.460 0.084 0.000 0.389 15 C C 1.124 176.212 174.990 0.163 0.000 1.314 15 C CA 0.064 59.191 59.018 0.183 0.000 1.678 15 C CB -1.210 26.735 27.740 0.341 0.000 2.398 15 C HN 0.488 8.953 8.230 0.390 0.000 0.582 16 S N 9.403 125.164 115.700 0.102 0.000 2.930 16 S HA 0.056 4.570 4.470 0.073 0.000 0.257 16 S C -1.035 173.593 174.600 0.046 0.000 1.208 16 S CA 0.472 58.714 58.200 0.069 0.000 1.233 16 S CB -1.372 61.855 63.200 0.044 0.000 0.900 16 S HN 0.769 9.129 8.310 0.083 0.000 0.472 17 D N 0.308 120.750 120.400 0.070 0.000 2.760 17 D HA 0.109 4.717 4.640 -0.055 0.000 0.285 17 D C 0.149 176.457 176.300 0.013 0.000 1.178 17 D CA 1.220 55.205 54.000 -0.025 0.000 1.031 17 D CB 1.504 42.198 40.800 -0.177 0.000 1.544 17 D HN 0.185 8.519 8.370 0.139 0.120 0.468 18 C N -2.385 117.013 119.300 0.163 0.000 2.406 18 C HA 0.597 5.128 4.460 0.118 0.000 0.343 18 C C 0.834 175.915 174.990 0.151 0.000 1.397 18 C CA -0.336 58.797 59.018 0.191 0.000 2.069 18 C CB 2.548 30.509 27.740 0.368 0.000 2.374 18 C HN 0.237 8.631 8.230 0.274 0.000 0.545 19 G N 2.493 111.400 108.800 0.179 0.000 2.565 19 G HA2 -0.244 3.788 3.960 0.121 0.000 0.156 19 G HA3 -0.244 3.770 3.960 0.091 0.000 0.156 19 G C -1.901 173.062 174.900 0.105 0.000 1.074 19 G CA -0.268 44.906 45.100 0.124 0.000 0.804 19 G HN 0.008 8.448 8.290 0.250 0.000 0.496 20 K N 0.081 120.574 120.400 0.156 0.000 2.318 20 K HA 0.305 4.595 4.320 -0.049 0.000 0.249 20 K C -1.471 175.179 176.600 0.083 0.000 0.942 20 K CA -1.809 54.487 56.287 0.015 0.000 0.808 20 K CB 2.249 34.648 32.500 -0.167 0.000 1.189 20 K HN -0.232 8.172 8.250 0.257 0.000 0.428 21 S N 2.982 118.602 115.700 -0.132 0.000 2.541 21 S HA 0.318 5.069 4.470 0.255 -0.128 0.283 21 S C -0.839 173.630 174.600 -0.220 0.000 1.196 21 S CA -0.123 58.081 58.200 0.007 0.000 1.062 21 S CB 1.345 64.534 63.200 -0.018 0.000 1.009 21 S HN 0.282 8.464 8.310 -0.213 0.000 0.502 22 F N 3.870 123.850 119.950 0.050 0.000 2.518 22 F HA 0.312 4.863 4.527 0.040 0.000 0.323 22 F C -0.214 175.671 175.800 0.141 0.000 1.129 22 F CA -0.764 57.282 58.000 0.077 0.000 0.920 22 F CB 2.312 41.355 39.000 0.070 0.000 1.160 22 F HN -0.152 8.475 8.300 0.544 0.000 0.440 23 T N 3.626 118.297 114.554 0.196 0.000 2.777 23 T HA -0.300 4.052 4.350 0.003 0.000 0.266 23 T C -0.397 174.316 174.700 0.021 0.000 1.040 23 T CA 3.385 65.497 62.100 0.020 0.000 1.141 23 T CB 0.298 69.078 68.868 -0.148 0.000 0.868 23 T HN 0.177 8.502 8.240 0.141 0.000 0.444 24 W N -0.286 121.147 121.300 0.222 0.000 2.438 24 W HA 0.044 4.813 4.660 0.181 0.000 0.324 24 W C 0.642 177.110 176.519 -0.085 0.000 1.119 24 W CA -1.366 56.054 57.345 0.125 0.000 1.221 24 W CB 1.248 30.749 29.460 0.067 0.000 1.253 24 W HN -0.393 8.018 8.180 0.385 0.000 0.555 25 K N 5.115 125.446 120.400 -0.115 0.000 2.025 25 K HA -0.390 3.170 4.320 -1.267 0.000 0.207 25 K C 1.070 177.517 176.600 -0.255 0.000 1.049 25 K CA 3.820 59.682 56.287 -0.708 0.000 0.933 25 K CB 0.089 32.140 32.500 -0.748 0.000 0.714 25 K HN 0.515 8.874 8.250 0.181 0.000 0.438 26 S N -0.568 115.097 115.700 -0.058 0.000 2.365 26 S HA -0.279 4.146 4.470 -0.076 0.000 0.225 26 S C 1.807 176.390 174.600 -0.029 0.000 1.039 26 S CA 3.782 61.953 58.200 -0.049 0.000 1.033 26 S CB -0.690 62.481 63.200 -0.048 0.000 0.887 26 S HN 0.327 8.662 8.310 0.041 0.000 0.447 27 R N -0.611 119.923 120.500 0.056 0.000 2.094 27 R HA -0.266 4.129 4.340 0.091 0.000 0.239 27 R C 2.255 178.574 176.300 0.031 0.000 1.137 27 R CA 2.507 58.680 56.100 0.121 0.000 0.943 27 R CB -0.760 29.716 30.300 0.293 0.000 0.850 27 R HN -0.052 8.293 8.270 0.128 0.002 0.433 28 L N 0.085 121.210 121.223 -0.163 0.000 1.978 28 L HA -0.376 3.173 4.340 -1.319 0.000 0.218 28 L C 1.448 178.137 176.870 -0.302 0.000 1.075 28 L CA 3.317 57.781 54.840 -0.626 0.000 0.767 28 L CB -0.433 41.240 42.059 -0.643 0.000 0.890 28 L HN -0.638 7.543 8.230 -0.081 0.000 0.434 29 R N -2.394 117.991 120.500 -0.192 0.000 2.134 29 R HA -0.427 4.004 4.340 -0.109 -0.156 0.248 29 R C 2.756 179.017 176.300 -0.065 0.000 1.143 29 R CA 3.458 59.491 56.100 -0.111 0.000 0.957 29 R CB -0.338 29.909 30.300 -0.089 0.000 0.867 29 R HN -0.597 7.549 8.270 -0.207 0.000 0.441 30 I N -1.992 118.556 120.570 -0.038 0.000 2.179 30 I HA -0.555 3.604 4.170 -0.019 0.000 0.242 30 I C 1.761 177.881 176.117 0.005 0.000 1.088 30 I CA 4.013 65.309 61.300 -0.006 0.000 1.357 30 I CB -0.268 37.745 38.000 0.021 0.000 1.051 30 I HN -0.588 7.597 8.210 -0.041 -0.000 0.409 31 H N -0.042 118.989 119.070 -0.065 0.000 2.290 31 H HA -0.491 4.046 4.556 -0.031 0.000 0.298 31 H C 2.041 177.311 175.328 -0.097 0.000 1.087 31 H CA 4.274 60.287 56.048 -0.058 0.000 1.291 31 H CB 0.047 29.823 29.762 0.024 0.000 1.369 31 H HN -0.314 7.958 8.280 0.100 0.068 0.492 32 Q N -1.804 117.954 119.800 -0.069 0.000 2.012 32 Q HA -0.481 3.949 4.340 0.149 0.000 0.211 32 Q C 2.798 178.785 176.000 -0.022 0.000 1.009 32 Q CA 3.231 59.037 55.803 0.004 0.000 0.866 32 Q CB 0.072 28.814 28.738 0.005 0.000 0.945 32 Q HN 0.262 8.523 8.270 -0.014 0.000 0.414 33 K N -2.228 118.146 120.400 -0.045 0.000 2.097 33 K HA -0.302 4.013 4.320 -0.007 0.000 0.206 33 K C 2.264 178.829 176.600 -0.058 0.000 1.049 33 K CA 2.480 58.748 56.287 -0.032 0.000 0.933 33 K CB -0.485 31.998 32.500 -0.028 0.000 0.717 33 K HN -0.648 7.574 8.250 -0.046 0.000 0.442 34 C N 0.480 119.701 119.300 -0.133 0.000 2.391 34 C HA -0.456 3.951 4.460 -0.089 0.000 0.276 34 C C 0.861 175.753 174.990 -0.163 0.000 1.217 34 C CA 4.050 62.970 59.018 -0.164 0.000 1.766 34 C CB -0.625 26.975 27.740 -0.234 0.000 2.046 34 C HN -0.252 7.783 8.230 -0.144 0.108 0.475 35 H N -2.525 116.425 119.070 -0.200 0.000 2.260 35 H HA -0.254 4.220 4.556 -0.135 0.000 0.288 35 H C 0.931 176.215 175.328 -0.075 0.000 1.094 35 H CA 2.570 58.533 56.048 -0.141 0.000 1.197 35 H CB 0.049 29.730 29.762 -0.135 0.000 1.346 35 H HN -0.560 7.490 8.280 -0.374 0.006 0.486 36 T N -0.403 114.197 114.554 0.077 0.000 2.897 36 T HA -0.097 4.272 4.350 0.033 0.000 0.294 36 T C -0.668 174.037 174.700 0.008 0.000 1.004 36 T CA 0.959 63.078 62.100 0.031 0.000 1.106 36 T CB 0.315 69.194 68.868 0.018 0.000 0.949 36 T HN -0.517 7.775 8.240 0.087 0.000 0.520 37 G N 6.338 115.141 108.800 0.005 0.000 3.224 37 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.684 37 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.684 37 G C -1.591 173.307 174.900 -0.003 0.000 1.180 37 G CA -0.337 44.763 45.100 -0.001 0.000 1.099 37 G HN -0.167 8.127 8.290 0.007 0.000 0.476 38 E N 4.614 124.809 120.200 -0.008 0.000 2.079 38 E HA 0.125 4.467 4.350 -0.014 0.000 0.252 38 E C -0.209 176.376 176.600 -0.025 0.000 0.992 38 E CA -0.774 55.614 56.400 -0.019 0.000 0.829 38 E CB 0.041 29.722 29.700 -0.031 0.000 1.158 38 E HN 0.115 8.470 8.360 -0.009 0.000 0.435 39 R N 4.947 125.449 120.500 0.003 0.000 2.505 39 R HA 0.198 4.558 4.340 0.034 0.000 0.284 39 R C -0.587 175.783 176.300 0.116 0.000 1.324 39 R CA -0.739 55.390 56.100 0.049 0.000 1.432 39 R CB -0.866 29.471 30.300 0.063 0.000 1.107 39 R HN 0.026 8.302 8.270 0.009 0.000 0.587 40 H N 0.258 119.329 119.070 0.001 0.000 2.655 40 H HA -0.300 4.258 4.556 0.002 0.000 0.313 40 H C -1.544 173.785 175.328 0.002 0.000 1.141 40 H CA 1.145 57.194 56.048 0.001 0.000 1.138 40 H CB -1.561 28.202 29.762 0.001 0.000 1.446 40 H HN 0.314 8.476 8.280 -0.196 0.000 0.415 41 S N -1.428 114.308 115.700 0.060 0.000 2.776 41 S HA 0.201 4.703 4.470 0.053 0.000 0.284 41 S C -0.896 173.716 174.600 0.019 0.000 1.160 41 S CA -0.895 57.330 58.200 0.042 0.000 1.051 41 S CB 0.891 64.112 63.200 0.035 0.000 1.037 41 S HN -0.442 7.869 8.310 0.017 0.010 0.485 42 G N 4.895 113.707 108.800 0.021 0.000 2.472 42 G HA2 0.380 4.347 3.960 0.012 0.000 0.199 42 G HA3 0.380 4.347 3.960 0.013 0.000 0.199 42 G C -2.016 172.896 174.900 0.020 0.000 1.547 42 G CA 0.250 45.359 45.100 0.015 0.000 0.701 42 G HN 0.294 8.601 8.290 0.029 0.000 0.623 43 P HA 0.192 4.626 4.420 0.023 0.000 0.271 43 P C -0.588 176.726 177.300 0.023 0.000 1.218 43 P CA -0.897 62.217 63.100 0.022 0.000 0.780 43 P CB 0.623 32.335 31.700 0.020 0.000 0.901 44 S N 1.091 116.806 115.700 0.024 0.000 2.687 44 S HA 0.185 4.671 4.470 0.026 0.000 0.283 44 S C 0.789 175.400 174.600 0.018 0.000 1.170 44 S CA -0.440 57.775 58.200 0.025 0.000 1.008 44 S CB 0.976 64.194 63.200 0.031 0.000 1.026 44 S HN -0.028 8.296 8.310 0.024 0.000 0.541 45 S N 0.587 116.297 115.700 0.017 0.000 2.341 45 S HA 0.107 4.584 4.470 0.011 0.000 0.216 45 S C 0.020 174.623 174.600 0.005 0.000 1.034 45 S CA 1.152 59.359 58.200 0.011 0.000 0.964 45 S CB 0.122 63.329 63.200 0.012 0.000 0.882 45 S HN 0.427 8.749 8.310 0.021 0.000 0.469 46 G N 0.000 108.800 108.800 0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 46 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 46 G HN 0.000 8.293 8.290 0.005 0.000 0.925