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 2ytp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE RHYECSECGK AFARKSTLIM HQRIHTGEKP 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 S N 0.698 116.402 115.700 0.006 0.000 3.122 2 S HA 0.163 4.637 4.470 0.007 0.000 0.249 2 S C -0.830 173.775 174.600 0.007 0.000 1.334 2 S CA 0.301 58.505 58.200 0.007 0.000 1.251 2 S CB -0.218 62.986 63.200 0.007 0.000 1.034 2 S HN -0.038 8.275 8.310 0.005 0.000 0.478 3 S N 0.690 116.394 115.700 0.007 0.000 2.570 3 S HA 0.133 4.608 4.470 0.008 0.000 0.286 3 S C -1.581 173.023 174.600 0.007 0.000 1.143 3 S CA 0.243 58.447 58.200 0.007 0.000 0.921 3 S CB 1.089 64.293 63.200 0.006 0.000 1.108 3 S HN -0.179 8.028 8.310 0.006 0.107 0.456 4 G N 7.586 116.391 108.800 0.008 0.000 2.362 4 G HA2 -0.058 3.906 3.960 0.007 0.000 0.189 4 G HA3 -0.058 3.906 3.960 0.006 0.000 0.189 4 G C -0.279 174.626 174.900 0.008 0.000 1.374 4 G CA 0.201 45.305 45.100 0.007 0.000 1.140 4 G HN 0.140 8.435 8.290 0.009 0.000 0.611 5 S N 4.367 120.072 115.700 0.009 0.000 2.377 5 S HA -0.236 4.241 4.470 0.012 0.000 0.224 5 S C 0.937 175.543 174.600 0.009 0.000 1.042 5 S CA 1.377 59.583 58.200 0.010 0.000 1.086 5 S CB 0.166 63.372 63.200 0.010 0.000 0.995 5 S HN 0.141 8.456 8.310 0.008 0.000 0.428 6 S N 1.312 117.016 115.700 0.007 0.000 3.614 6 S HA -0.176 4.297 4.470 0.005 0.000 0.360 6 S C -0.269 174.335 174.600 0.006 0.000 1.023 6 S CA 0.330 58.534 58.200 0.006 0.000 1.114 6 S CB -0.096 63.108 63.200 0.006 0.000 0.907 6 S HN 0.017 8.331 8.310 0.007 0.000 0.470 7 G N 0.428 109.232 108.800 0.007 0.000 2.317 7 G HA2 -0.139 3.825 3.960 0.006 0.000 0.196 7 G HA3 -0.139 3.825 3.960 0.006 0.000 0.196 7 G C -1.673 173.233 174.900 0.009 0.000 1.255 7 G CA -0.408 44.696 45.100 0.007 0.000 1.243 7 G HN -0.141 8.146 8.290 0.007 0.007 0.535 8 T N -0.261 114.299 114.554 0.010 0.000 2.916 8 T HA 0.182 4.541 4.350 0.015 0.000 0.292 8 T C 0.024 174.734 174.700 0.018 0.000 1.064 8 T CA -1.197 60.911 62.100 0.014 0.000 1.011 8 T CB 2.045 70.920 68.868 0.013 0.000 1.152 8 T HN -0.056 8.189 8.240 0.009 0.000 0.510 9 G N 1.440 110.255 108.800 0.025 0.000 5.001 9 G HA2 0.171 4.146 3.960 0.024 0.000 0.304 9 G HA3 0.171 4.150 3.960 0.032 0.000 0.304 9 G C -1.879 173.047 174.900 0.043 0.000 1.400 9 G CA 0.074 45.192 45.100 0.030 0.000 1.029 9 G HN 0.061 8.367 8.290 0.027 0.000 0.584 10 E N 0.665 120.892 120.200 0.045 0.000 2.463 10 E HA -0.295 4.100 4.350 0.074 0.000 0.248 10 E C 0.038 176.692 176.600 0.089 0.000 1.106 10 E CA 0.395 56.837 56.400 0.071 0.000 0.946 10 E CB 0.103 29.839 29.700 0.061 0.000 0.971 10 E HN 0.099 8.480 8.360 0.034 0.000 0.478 11 R N 6.653 127.214 120.500 0.102 0.000 2.477 11 R HA 0.259 4.541 4.340 -0.096 0.000 0.285 11 R C -1.476 174.879 176.300 0.090 0.000 1.415 11 R CA -1.180 54.936 56.100 0.026 0.000 1.446 11 R CB -0.081 30.281 30.300 0.103 0.000 1.110 11 R HN 0.216 8.559 8.270 0.121 0.000 0.590 12 H N 1.576 120.615 119.070 -0.051 0.000 2.640 12 H HA 0.413 5.290 4.556 0.196 -0.203 0.297 12 H C -1.051 174.276 175.328 -0.003 0.000 1.073 12 H CA -2.213 53.868 56.048 0.054 0.000 1.305 12 H CB -0.150 29.625 29.762 0.021 0.000 1.404 12 H HN 0.007 8.374 8.280 0.146 0.000 0.459 13 Y N 4.763 125.078 120.300 0.024 0.000 2.383 13 Y HA 0.001 4.482 4.550 -0.115 0.000 0.344 13 Y C -0.454 175.527 175.900 0.136 0.000 0.986 13 Y CA -1.188 56.915 58.100 0.005 0.000 1.175 13 Y CB 0.148 38.630 38.460 0.037 0.000 1.152 13 Y HN -0.232 8.434 8.280 0.643 0.000 0.511 14 E N 3.425 123.721 120.200 0.159 0.000 2.318 14 E HA 0.304 4.943 4.350 0.252 -0.137 0.265 14 E C -0.991 175.744 176.600 0.226 0.000 1.069 14 E CA -1.549 54.968 56.400 0.196 0.000 0.893 14 E CB 2.456 32.219 29.700 0.105 0.000 1.076 14 E HN 0.262 8.622 8.360 0.001 0.000 0.414 15 C N 4.508 123.962 119.300 0.257 0.000 2.303 15 C HA 0.154 4.760 4.460 0.243 0.000 0.341 15 C C 0.946 176.034 174.990 0.163 0.000 1.244 15 C CA -0.749 58.427 59.018 0.264 0.000 1.765 15 C CB -0.428 27.564 27.740 0.420 0.000 2.379 15 C HN 0.208 8.565 8.230 0.242 0.018 0.530 16 S N 6.480 122.248 115.700 0.113 0.000 2.547 16 S HA -0.232 4.269 4.470 0.052 0.000 0.235 16 S C 0.425 175.034 174.600 0.016 0.000 0.980 16 S CA 2.540 60.773 58.200 0.056 0.000 0.941 16 S CB -0.114 63.110 63.200 0.040 0.000 0.763 16 S HN 0.668 9.051 8.310 0.121 0.000 0.532 17 E N 0.388 120.592 120.200 0.006 0.000 2.045 17 E HA -0.056 4.190 4.350 -0.174 0.000 0.190 17 E C 0.426 176.952 176.600 -0.123 0.000 0.968 17 E CA 1.434 57.726 56.400 -0.181 0.000 0.813 17 E CB 0.624 29.999 29.700 -0.542 0.000 0.780 17 E HN -0.247 8.076 8.360 0.092 0.092 0.455 18 C N -4.736 114.608 119.300 0.074 0.000 2.406 18 C HA 0.465 4.973 4.460 0.080 0.000 0.343 18 C C 0.475 175.535 174.990 0.118 0.000 1.397 18 C CA -0.473 58.635 59.018 0.150 0.000 2.069 18 C CB 1.769 29.718 27.740 0.349 0.000 2.374 18 C HN 0.297 8.654 8.230 0.211 0.000 0.545 19 G N 0.048 108.932 108.800 0.140 0.000 2.151 19 G HA2 -0.305 3.808 3.960 0.093 0.000 0.140 19 G HA3 -0.305 3.694 3.960 0.064 0.000 0.140 19 G C -1.230 173.704 174.900 0.056 0.000 1.020 19 G CA -0.435 44.719 45.100 0.090 0.000 0.688 19 G HN -0.201 8.214 8.290 0.209 0.000 0.500 20 K N 1.180 121.608 120.400 0.047 0.000 2.322 20 K HA -0.004 4.212 4.320 -0.173 0.000 0.283 20 K C -1.266 175.199 176.600 -0.225 0.000 1.042 20 K CA -0.170 56.013 56.287 -0.174 0.000 0.958 20 K CB 1.006 33.285 32.500 -0.370 0.000 0.984 20 K HN -0.726 7.609 8.250 0.142 0.000 0.473 21 A N 5.367 128.020 122.820 -0.278 0.000 2.301 21 A HA 0.122 4.659 4.320 0.126 -0.141 0.298 21 A C -0.906 176.474 177.584 -0.340 0.000 1.185 21 A CA -0.671 51.312 52.037 -0.089 0.000 0.830 21 A CB 0.802 19.854 19.000 0.086 0.000 1.112 21 A HN 0.278 8.266 8.150 -0.271 0.000 0.508 22 F N 2.925 122.937 119.950 0.102 0.000 2.613 22 F HA 0.304 4.855 4.527 0.042 0.000 0.342 22 F C -0.130 175.758 175.800 0.146 0.000 1.066 22 F CA -1.360 56.688 58.000 0.080 0.000 1.002 22 F CB 2.734 41.757 39.000 0.038 0.000 1.319 22 F HN 0.037 8.486 8.300 0.435 0.111 0.495 23 A N 0.025 123.030 122.820 0.309 0.000 1.901 23 A HA -0.042 4.420 4.320 0.236 0.000 0.210 23 A C 0.030 177.745 177.584 0.220 0.000 1.208 23 A CA 1.479 53.652 52.037 0.227 0.000 0.644 23 A CB 0.359 19.444 19.000 0.143 0.000 0.863 23 A HN 0.328 8.671 8.150 0.322 0.000 0.454 24 R N -1.458 119.129 120.500 0.144 0.000 2.540 24 R HA 0.088 4.438 4.340 0.017 0.000 0.287 24 R C 0.686 176.887 176.300 -0.164 0.000 0.980 24 R CA -1.287 54.817 56.100 0.006 0.000 0.966 24 R CB 0.858 31.149 30.300 -0.015 0.000 1.106 24 R HN -0.351 8.021 8.270 0.168 0.000 0.480 25 K N 4.275 124.404 120.400 -0.452 0.000 2.001 25 K HA -0.298 3.423 4.320 -1.000 0.000 0.208 25 K C 1.797 178.170 176.600 -0.377 0.000 1.048 25 K CA 3.024 58.861 56.287 -0.749 0.000 0.932 25 K CB -0.511 31.440 32.500 -0.914 0.000 0.715 25 K HN 0.624 8.648 8.250 -0.376 0.000 0.437 26 S N -2.723 112.823 115.700 -0.257 0.000 2.365 26 S HA -0.292 4.077 4.470 -0.168 0.000 0.225 26 S C 1.908 176.396 174.600 -0.187 0.000 1.039 26 S CA 3.307 61.400 58.200 -0.178 0.000 1.033 26 S CB -1.038 62.089 63.200 -0.121 0.000 0.887 26 S HN 0.035 8.200 8.310 -0.243 0.000 0.447 27 T N 3.745 118.189 114.554 -0.183 0.000 2.624 27 T HA -0.369 3.896 4.350 -0.142 0.000 0.268 27 T C 1.845 176.280 174.700 -0.442 0.000 1.041 27 T CA 3.774 65.749 62.100 -0.209 0.000 1.159 27 T CB -0.406 68.400 68.868 -0.103 0.000 0.863 27 T HN -0.195 7.953 8.240 -0.153 0.000 0.434 28 L N 0.854 121.699 121.223 -0.630 0.000 1.997 28 L HA -0.323 2.845 4.340 -1.955 0.000 0.216 28 L C 1.371 178.012 176.870 -0.382 0.000 1.074 28 L CA 3.609 57.921 54.840 -0.881 0.000 0.763 28 L CB -0.481 41.318 42.059 -0.433 0.000 0.890 28 L HN -0.646 7.318 8.230 -0.443 0.000 0.434 29 I N -2.025 118.409 120.570 -0.228 0.000 2.113 29 I HA -0.492 3.807 4.170 -0.074 -0.173 0.242 29 I C 2.252 178.307 176.117 -0.103 0.000 1.064 29 I CA 4.009 65.237 61.300 -0.120 0.000 1.320 29 I CB -0.254 37.684 38.000 -0.104 0.000 1.028 29 I HN -0.917 7.147 8.210 -0.244 0.000 0.406 30 M N -4.719 114.808 119.600 -0.122 0.000 2.195 30 M HA -0.400 4.036 4.480 -0.072 0.000 0.260 30 M C 2.115 178.370 176.300 -0.076 0.000 1.066 30 M CA 1.996 57.243 55.300 -0.087 0.000 1.089 30 M CB -1.806 30.749 32.600 -0.076 0.000 1.377 30 M HN -0.449 7.751 8.290 -0.150 0.000 0.411 31 H N 0.016 118.960 119.070 -0.211 0.000 2.307 31 H HA -0.222 4.278 4.556 -0.094 0.000 0.303 31 H C 2.227 177.486 175.328 -0.114 0.000 1.073 31 H CA 3.467 59.422 56.048 -0.155 0.000 1.338 31 H CB 0.299 29.928 29.762 -0.221 0.000 1.389 31 H HN -0.710 7.363 8.280 -0.134 0.127 0.503 32 Q N -0.869 118.865 119.800 -0.109 0.000 2.290 32 Q HA -0.460 3.940 4.340 0.100 0.000 0.211 32 Q C 2.520 178.446 176.000 -0.124 0.000 0.991 32 Q CA 3.321 59.113 55.803 -0.019 0.000 0.893 32 Q CB -0.452 28.353 28.738 0.111 0.000 0.913 32 Q HN 0.199 8.507 8.270 0.064 0.000 0.428 33 R N -2.348 118.064 120.500 -0.147 0.000 2.103 33 R HA -0.363 3.941 4.340 -0.060 0.000 0.242 33 R C 2.137 178.340 176.300 -0.160 0.000 1.142 33 R CA 3.162 59.194 56.100 -0.113 0.000 0.960 33 R CB -0.254 29.991 30.300 -0.093 0.000 0.858 33 R HN -0.849 7.296 8.270 -0.135 0.044 0.439 34 I N -5.153 115.236 120.570 -0.302 0.000 2.236 34 I HA -0.415 3.639 4.170 -0.194 0.000 0.249 34 I C 1.404 177.360 176.117 -0.268 0.000 1.102 34 I CA 2.911 64.019 61.300 -0.321 0.000 1.365 34 I CB -0.311 37.408 38.000 -0.469 0.000 1.051 34 I HN -0.066 7.819 8.210 -0.370 0.103 0.420 35 H N -1.735 117.253 119.070 -0.136 0.000 2.261 35 H HA -0.159 4.362 4.556 -0.057 0.000 0.301 35 H C 0.853 176.152 175.328 -0.048 0.000 1.067 35 H CA 2.003 58.007 56.048 -0.074 0.000 1.297 35 H CB 0.421 30.148 29.762 -0.058 0.000 1.377 35 H HN -0.393 7.487 8.280 -0.444 0.133 0.492 36 T N 1.357 115.963 114.554 0.086 0.000 2.775 36 T HA -0.288 4.087 4.350 0.041 0.000 0.281 36 T C -0.355 174.348 174.700 0.006 0.000 0.908 36 T CA 1.502 63.624 62.100 0.036 0.000 1.123 36 T CB -0.713 68.169 68.868 0.024 0.000 0.879 36 T HN -0.779 7.518 8.240 0.094 0.000 0.547 37 G N 5.677 114.481 108.800 0.007 0.000 2.332 37 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.265 37 G HA3 -0.113 3.838 3.960 -0.014 0.000 0.265 37 G C -1.961 172.938 174.900 -0.002 0.000 1.329 37 G CA -0.107 44.990 45.100 -0.004 0.000 0.949 37 G HN -0.787 7.514 8.290 0.017 0.000 0.476 38 E N -1.268 118.927 120.200 -0.008 0.000 2.257 38 E HA -0.412 3.934 4.350 -0.006 0.000 0.224 38 E C -0.965 175.636 176.600 0.001 0.000 1.286 38 E CA 0.322 56.719 56.400 -0.005 0.000 0.716 38 E CB -0.692 29.004 29.700 -0.007 0.000 1.159 38 E HN 0.003 8.356 8.360 -0.012 0.000 0.367 39 K N -0.974 119.427 120.400 0.002 0.000 2.591 39 K HA -0.180 4.144 4.320 0.006 0.000 0.280 39 K C -1.761 174.842 176.600 0.004 0.000 0.964 39 K CA -0.053 56.236 56.287 0.004 0.000 1.014 39 K CB -0.129 32.373 32.500 0.002 0.000 0.877 39 K HN -0.284 7.952 8.250 -0.000 0.014 0.502 40 P HA 0.017 4.440 4.420 0.005 0.000 0.271 40 P C -1.120 176.182 177.300 0.004 0.000 1.233 40 P CA 0.071 63.174 63.100 0.005 0.000 0.764 40 P CB 0.247 31.951 31.700 0.006 0.000 0.825 41 S N 3.816 119.518 115.700 0.003 0.000 2.536 41 S HA 0.185 4.656 4.470 0.002 0.000 0.298 41 S C 0.385 174.986 174.600 0.002 0.000 1.083 41 S CA -1.364 56.838 58.200 0.002 0.000 0.995 41 S CB 2.173 65.374 63.200 0.001 0.000 1.058 41 S HN -0.139 8.172 8.310 0.003 0.000 0.488 42 G N 1.076 109.877 108.800 0.002 0.000 2.547 42 G HA2 0.128 4.089 3.960 0.002 0.000 0.214 42 G HA3 0.128 4.089 3.960 0.002 0.000 0.214 42 G C -1.122 173.779 174.900 0.002 0.000 1.254 42 G CA 0.064 45.166 45.100 0.002 0.000 0.817 42 G HN 0.310 8.601 8.290 0.002 0.000 0.551 43 P HA 0.102 4.523 4.420 0.001 0.000 0.266 43 P C -1.174 176.127 177.300 0.001 0.000 1.419 43 P CA -0.531 62.569 63.100 0.001 0.000 1.112 43 P CB -0.698 31.002 31.700 0.001 0.000 1.438 44 S N 4.326 120.027 115.700 0.001 0.000 2.555 44 S HA -0.115 4.356 4.470 0.001 0.000 0.293 44 S C 0.367 174.968 174.600 0.001 0.000 1.248 44 S CA 0.613 58.813 58.200 0.001 0.000 1.096 44 S CB 0.373 63.574 63.200 0.002 0.000 0.881 44 S HN -0.306 8.005 8.310 0.002 0.000 0.498 45 S N 5.037 120.738 115.700 0.000 0.000 2.736 45 S HA 0.195 4.665 4.470 0.000 0.000 0.285 45 S C -0.656 173.943 174.600 -0.000 0.000 1.163 45 S CA -0.019 58.181 58.200 -0.000 0.000 1.025 45 S CB 0.942 64.142 63.200 -0.000 0.000 1.030 45 S HN 0.100 8.410 8.310 0.000 0.000 0.486 46 G N 0.000 108.800 108.800 -0.000 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 46 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 46 G HN 0.000 8.290 8.290 -0.000 0.000 0.925