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 2yti_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCNECGK VFTQNSHLAR HRGIHTGEKP 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.497 115.202 115.700 -0.000 0.000 2.618 2 S HA 0.288 4.758 4.470 -0.000 0.000 0.277 2 S C -0.948 173.652 174.600 -0.001 0.000 1.138 2 S CA -0.368 57.832 58.200 -0.000 0.000 0.844 2 S CB 1.700 64.900 63.200 -0.000 0.000 1.127 2 S HN -0.075 8.235 8.310 -0.000 0.000 0.474 3 S N 2.540 118.240 115.700 -0.001 0.000 2.596 3 S HA 0.186 4.656 4.470 -0.001 0.000 0.318 3 S C -0.383 174.217 174.600 -0.001 0.000 1.097 3 S CA 0.090 58.290 58.200 -0.001 0.000 1.080 3 S CB 1.064 64.264 63.200 -0.001 0.000 0.991 3 S HN 0.213 8.523 8.310 -0.001 0.000 0.471 4 G N 2.817 111.616 108.800 -0.001 0.000 2.329 4 G HA2 0.187 4.146 3.960 -0.001 0.000 0.309 4 G HA3 0.187 4.146 3.960 -0.001 0.000 0.309 4 G C -0.519 174.380 174.900 -0.001 0.000 1.110 4 G CA -0.311 44.789 45.100 -0.001 0.000 0.923 4 G HN 0.239 8.529 8.290 -0.001 0.000 0.430 5 S N 3.036 118.735 115.700 -0.002 0.000 2.564 5 S HA -0.046 4.423 4.470 -0.002 0.000 0.278 5 S C -0.182 174.417 174.600 -0.002 0.000 1.333 5 S CA 0.719 58.917 58.200 -0.002 0.000 1.048 5 S CB 0.869 64.068 63.200 -0.003 0.000 0.900 5 S HN 0.180 8.489 8.310 -0.001 0.000 0.505 6 S N 4.891 120.589 115.700 -0.003 0.000 2.653 6 S HA 0.159 4.628 4.470 -0.003 0.000 0.272 6 S C -0.555 174.043 174.600 -0.005 0.000 1.221 6 S CA -0.060 58.138 58.200 -0.003 0.000 1.149 6 S CB 0.612 63.811 63.200 -0.002 0.000 1.029 6 S HN 0.320 8.628 8.310 -0.003 0.000 0.481 7 G N 3.215 112.012 108.800 -0.006 0.000 2.535 7 G HA2 0.153 4.108 3.960 -0.009 0.000 0.303 7 G HA3 0.153 4.107 3.960 -0.010 0.000 0.303 7 G C -1.152 173.743 174.900 -0.009 0.000 1.237 7 G CA -0.659 44.435 45.100 -0.009 0.000 0.986 7 G HN 0.178 8.464 8.290 -0.005 0.000 0.494 8 T N 1.553 116.099 114.554 -0.013 0.000 2.893 8 T HA 0.090 4.435 4.350 -0.008 0.000 0.324 8 T C -0.582 174.107 174.700 -0.018 0.000 1.082 8 T CA 0.435 62.528 62.100 -0.012 0.000 0.983 8 T CB 0.089 68.950 68.868 -0.012 0.000 1.005 8 T HN -0.015 8.216 8.240 -0.015 0.000 0.475 9 G N 5.524 114.316 108.800 -0.014 0.000 3.813 9 G HA2 -0.149 3.799 3.960 -0.019 0.000 0.234 9 G HA3 -0.149 3.790 3.960 -0.035 0.000 0.234 9 G C -2.073 172.823 174.900 -0.007 0.000 3.831 9 G CA 0.054 45.142 45.100 -0.020 0.000 0.585 9 G HN 0.287 8.572 8.290 -0.007 0.000 0.267 10 E N 0.505 120.710 120.200 0.008 0.000 2.055 10 E HA 0.363 4.724 4.350 0.018 0.000 0.274 10 E C -1.137 175.489 176.600 0.043 0.000 0.949 10 E CA -0.535 55.877 56.400 0.020 0.000 0.775 10 E CB 0.246 29.955 29.700 0.015 0.000 1.097 10 E HN -0.166 8.198 8.360 0.007 0.000 0.404 11 K N 4.845 125.285 120.400 0.067 0.000 2.508 11 K HA 0.428 4.816 4.320 0.114 0.000 0.260 11 K C -1.686 174.986 176.600 0.121 0.000 0.949 11 K CA -3.364 52.999 56.287 0.126 0.000 0.834 11 K CB 1.277 33.888 32.500 0.185 0.000 1.365 11 K HN 0.159 8.443 8.250 0.057 0.000 0.437 12 P HA 0.052 4.430 4.420 -0.070 0.000 0.239 12 P C -1.268 175.890 177.300 -0.236 0.000 1.184 12 P CA 1.298 64.337 63.100 -0.103 0.000 0.760 12 P CB 0.035 31.603 31.700 -0.219 0.000 0.884 13 Y N -3.416 116.934 120.300 0.083 0.000 2.751 13 Y HA 0.182 4.798 4.550 0.109 0.000 0.289 13 Y C -0.957 175.066 175.900 0.205 0.000 1.110 13 Y CA -2.021 56.160 58.100 0.135 0.000 1.251 13 Y CB -0.483 38.072 38.460 0.158 0.000 1.178 13 Y HN -0.306 8.093 8.280 0.371 0.104 0.540 14 K N 1.002 121.535 120.400 0.222 0.000 2.258 14 K HA 0.155 4.759 4.320 0.195 -0.167 0.284 14 K C -0.049 176.664 176.600 0.188 0.000 1.051 14 K CA -0.659 55.734 56.287 0.177 0.000 0.923 14 K CB 1.069 33.620 32.500 0.085 0.000 1.046 14 K HN -0.735 7.519 8.250 0.138 0.079 0.474 15 C N 7.260 126.714 119.300 0.257 0.000 2.705 15 C HA 0.089 4.708 4.460 0.265 0.000 0.382 15 C C 0.249 175.329 174.990 0.149 0.000 1.322 15 C CA -0.061 59.123 59.018 0.278 0.000 2.290 15 C CB 1.205 29.242 27.740 0.494 0.000 2.650 15 C HN 0.741 9.027 8.230 0.270 0.106 0.695 16 N N 3.079 121.838 118.700 0.098 0.000 2.463 16 N HA 0.068 4.827 4.740 0.032 0.000 0.183 16 N C 0.951 176.437 175.510 -0.040 0.000 1.064 16 N CA 1.855 54.921 53.050 0.026 0.000 0.879 16 N CB 0.439 38.933 38.487 0.011 0.000 1.148 16 N HN 0.250 8.699 8.380 0.115 0.000 0.451 17 E N -0.060 120.058 120.200 -0.136 0.000 2.033 17 E HA -0.213 3.971 4.350 -0.276 0.000 0.199 17 E C 1.018 177.458 176.600 -0.266 0.000 1.011 17 E CA 2.283 58.447 56.400 -0.394 0.000 0.815 17 E CB 0.250 29.223 29.700 -1.211 0.000 0.755 17 E HN -0.104 8.209 8.360 -0.079 0.000 0.451 18 C N -4.800 114.436 119.300 -0.107 0.000 2.469 18 C HA 0.220 4.697 4.460 0.029 0.000 0.309 18 C C 0.410 175.447 174.990 0.079 0.000 1.385 18 C CA -1.382 57.681 59.018 0.075 0.000 1.890 18 C CB 1.871 29.784 27.740 0.288 0.000 2.245 18 C HN -0.571 7.645 8.230 -0.024 0.000 0.530 19 G N 1.097 109.964 108.800 0.113 0.000 2.189 19 G HA2 -0.232 3.967 3.960 0.062 0.000 0.113 19 G HA3 -0.232 3.750 3.960 0.037 0.000 0.113 19 G C -1.006 173.909 174.900 0.025 0.000 1.038 19 G CA -0.312 44.825 45.100 0.062 0.000 0.704 19 G HN 0.079 8.484 8.290 0.192 0.000 0.490 20 K N -0.606 119.812 120.400 0.029 0.000 2.102 20 K HA 0.149 4.350 4.320 -0.198 0.000 0.244 20 K C -1.210 175.230 176.600 -0.267 0.000 1.021 20 K CA -0.923 55.244 56.287 -0.201 0.000 0.913 20 K CB 1.818 34.061 32.500 -0.427 0.000 1.062 20 K HN -0.610 7.735 8.250 0.159 0.000 0.485 21 V N -0.402 119.188 119.914 -0.541 0.000 2.735 21 V HA 0.130 4.184 4.120 -0.110 0.000 0.310 21 V C -1.146 174.508 176.094 -0.734 0.000 1.061 21 V CA -1.009 61.064 62.300 -0.378 0.000 0.913 21 V CB 1.693 33.409 31.823 -0.179 0.000 1.005 21 V HN 0.134 7.933 8.190 -0.652 0.000 0.428 22 F N 1.899 121.874 119.950 0.042 0.000 2.706 22 F HA 0.425 4.956 4.527 0.007 0.000 0.328 22 F C -0.103 175.684 175.800 -0.022 0.000 1.123 22 F CA -1.430 56.588 58.000 0.030 0.000 0.978 22 F CB 3.472 42.514 39.000 0.070 0.000 1.404 22 F HN -0.047 8.381 8.300 0.214 0.000 0.497 23 T N 0.290 114.924 114.554 0.134 0.000 3.056 23 T HA 0.086 4.329 4.350 -0.179 0.000 0.243 23 T C -0.565 173.807 174.700 -0.546 0.000 0.995 23 T CA 0.617 62.630 62.100 -0.144 0.000 1.091 23 T CB 1.208 70.068 68.868 -0.014 0.000 0.990 23 T HN 0.379 8.812 8.240 0.323 0.000 0.464 24 Q N 1.009 120.583 119.800 -0.376 0.000 2.266 24 Q HA 0.183 4.117 4.340 -0.676 0.000 0.261 24 Q C 0.237 175.973 176.000 -0.440 0.000 0.985 24 Q CA -1.940 53.489 55.803 -0.625 0.000 0.873 24 Q CB 1.873 30.047 28.738 -0.939 0.000 1.306 24 Q HN -0.728 7.554 8.270 0.019 0.000 0.447 25 N N 5.241 123.822 118.700 -0.198 0.000 2.018 25 N HA -0.471 4.508 4.740 0.398 0.000 0.196 25 N C 1.412 176.887 175.510 -0.057 0.000 1.043 25 N CA 4.310 57.426 53.050 0.110 0.000 0.856 25 N CB -0.311 38.271 38.487 0.158 0.000 1.042 25 N HN 0.591 8.850 8.380 -0.202 0.000 0.423 26 S N -1.280 114.332 115.700 -0.147 0.000 2.378 26 S HA -0.312 4.121 4.470 -0.062 0.000 0.229 26 S C 1.637 176.187 174.600 -0.084 0.000 1.052 26 S CA 3.472 61.605 58.200 -0.112 0.000 1.084 26 S CB -1.083 62.050 63.200 -0.113 0.000 0.950 26 S HN 0.258 8.462 8.310 -0.178 0.000 0.440 27 H N 0.271 119.249 119.070 -0.153 0.000 2.390 27 H HA -0.254 4.190 4.556 -0.186 0.000 0.298 27 H C 2.386 177.266 175.328 -0.748 0.000 1.106 27 H CA 2.299 58.186 56.048 -0.268 0.000 1.297 27 H CB -0.369 29.335 29.762 -0.096 0.000 1.375 27 H HN 0.176 8.173 8.280 -0.471 0.000 0.509 28 L N -0.479 120.421 121.223 -0.539 0.000 2.022 28 L HA -0.183 3.047 4.340 -1.851 0.000 0.204 28 L C 0.689 177.403 176.870 -0.260 0.000 1.076 28 L CA 2.539 56.960 54.840 -0.699 0.000 0.749 28 L CB -0.658 41.362 42.059 -0.066 0.000 0.903 28 L HN -0.191 7.763 8.230 -0.234 0.135 0.439 29 A N -0.560 122.202 122.820 -0.097 0.000 1.896 29 A HA -0.491 3.829 4.320 0.000 0.000 0.220 29 A C 1.991 179.544 177.584 -0.052 0.000 1.206 29 A CA 3.404 55.420 52.037 -0.036 0.000 0.647 29 A CB -0.924 18.064 19.000 -0.020 0.000 0.828 29 A HN 0.414 8.523 8.150 -0.069 0.000 0.455 30 R N -3.549 116.908 120.500 -0.072 0.000 2.091 30 R HA -0.443 3.871 4.340 -0.043 0.000 0.238 30 R C 1.867 178.129 176.300 -0.063 0.000 1.136 30 R CA 2.890 58.956 56.100 -0.055 0.000 0.959 30 R CB -0.658 29.622 30.300 -0.035 0.000 0.856 30 R HN 0.081 8.300 8.270 -0.084 0.000 0.437 31 H N 0.904 119.853 119.070 -0.201 0.000 2.321 31 H HA -0.215 4.292 4.556 -0.081 0.000 0.300 31 H C 2.530 177.813 175.328 -0.075 0.000 1.087 31 H CA 2.980 58.947 56.048 -0.135 0.000 1.319 31 H CB -0.156 29.484 29.762 -0.203 0.000 1.379 31 H HN -0.619 7.475 8.280 -0.142 0.101 0.501 32 R N -1.467 118.925 120.500 -0.181 0.000 2.226 32 R HA -0.368 3.948 4.340 -0.041 0.000 0.246 32 R C 2.248 178.454 176.300 -0.157 0.000 1.161 32 R CA 3.236 59.280 56.100 -0.094 0.000 0.997 32 R CB -0.484 29.866 30.300 0.083 0.000 0.870 32 R HN 0.135 8.415 8.270 0.016 0.000 0.465 33 G N -1.243 107.459 108.800 -0.164 0.000 2.469 33 G HA2 -0.273 3.645 3.960 -0.070 0.000 0.220 33 G HA3 -0.273 3.689 3.960 -0.103 -0.063 0.220 33 G C 0.347 175.139 174.900 -0.179 0.000 1.136 33 G CA 1.659 46.685 45.100 -0.124 0.000 0.759 33 G HN -0.492 7.533 8.290 -0.146 0.177 0.562 34 I N -2.915 117.455 120.570 -0.333 0.000 2.315 34 I HA -0.419 3.624 4.170 -0.210 0.000 0.251 34 I C 0.792 176.713 176.117 -0.326 0.000 1.125 34 I CA 2.630 63.713 61.300 -0.361 0.000 1.392 34 I CB -0.290 37.409 38.000 -0.500 0.000 1.065 34 I HN -0.397 7.455 8.210 -0.406 0.114 0.424 35 H N -2.168 116.833 119.070 -0.115 0.000 2.384 35 H HA 0.104 4.630 4.556 -0.049 0.000 0.300 35 H C 1.254 176.555 175.328 -0.044 0.000 1.057 35 H CA 1.197 57.205 56.048 -0.067 0.000 1.370 35 H CB 1.202 30.927 29.762 -0.063 0.000 1.417 35 H HN -0.504 7.329 8.280 -0.519 0.136 0.527 36 T N -1.755 112.834 114.554 0.059 0.000 2.875 36 T HA 0.048 4.421 4.350 0.037 0.000 0.307 36 T C -0.839 173.859 174.700 -0.002 0.000 1.013 36 T CA 0.162 62.278 62.100 0.027 0.000 0.970 36 T CB -0.337 68.544 68.868 0.021 0.000 0.986 36 T HN -0.526 7.671 8.240 0.034 0.063 0.536 37 G N 5.769 114.569 108.800 0.001 0.000 3.125 37 G HA2 -0.018 3.936 3.960 -0.010 0.000 0.136 37 G HA3 -0.018 3.933 3.960 -0.016 0.000 0.136 37 G C -1.154 173.745 174.900 -0.002 0.000 1.411 37 G CA 0.548 45.643 45.100 -0.008 0.000 1.130 37 G HN -0.353 7.944 8.290 0.012 0.000 0.701 38 E N 1.936 122.135 120.200 -0.001 0.000 2.436 38 E HA -0.151 4.199 4.350 -0.000 0.000 0.262 38 E C -0.826 175.777 176.600 0.005 0.000 1.063 38 E CA 0.211 56.612 56.400 0.002 0.000 0.944 38 E CB 0.521 30.223 29.700 0.003 0.000 0.950 38 E HN 0.148 8.507 8.360 -0.003 0.000 0.444 39 K N 0.036 120.439 120.400 0.004 0.000 2.164 39 K HA 0.339 4.663 4.320 0.006 0.000 0.258 39 K C -1.752 174.851 176.600 0.005 0.000 0.951 39 K CA -2.658 53.632 56.287 0.004 0.000 0.844 39 K CB 0.155 32.657 32.500 0.003 0.000 1.099 39 K HN -0.009 8.242 8.250 0.003 0.000 0.435 40 P HA 0.025 4.449 4.420 0.006 0.000 0.270 40 P C -0.272 177.031 177.300 0.004 0.000 1.242 40 P CA -0.403 62.700 63.100 0.005 0.000 0.768 40 P CB 0.091 31.794 31.700 0.005 0.000 0.820 41 S N 5.191 120.893 115.700 0.004 0.000 2.549 41 S HA -0.253 4.218 4.470 0.003 0.000 0.278 41 S C 0.962 175.564 174.600 0.003 0.000 1.344 41 S CA 1.265 59.466 58.200 0.003 0.000 1.025 41 S CB 0.419 63.620 63.200 0.003 0.000 0.851 41 S HN 0.113 8.426 8.310 0.004 0.000 0.530 42 G N 0.813 109.614 108.800 0.002 0.000 2.787 42 G HA2 -0.181 3.780 3.960 0.002 0.000 0.685 42 G HA3 -0.181 3.780 3.960 0.002 0.000 0.685 42 G C -1.131 173.770 174.900 0.002 0.000 1.437 42 G CA -0.703 44.398 45.100 0.002 0.000 0.872 42 G HN 0.074 8.365 8.290 0.002 0.000 0.566 43 P HA 0.017 4.438 4.420 0.001 0.000 0.239 43 P C -0.074 177.227 177.300 0.001 0.000 1.184 43 P CA 0.202 63.302 63.100 0.001 0.000 0.760 43 P CB -0.077 31.623 31.700 0.001 0.000 0.884 44 S N -1.675 114.026 115.700 0.001 0.000 2.399 44 S HA -0.258 4.213 4.470 0.001 0.000 0.235 44 S C 0.471 175.072 174.600 0.001 0.000 1.063 44 S CA 2.571 60.772 58.200 0.001 0.000 1.070 44 S CB 0.018 63.219 63.200 0.002 0.000 0.904 44 S HN 0.363 8.562 8.310 0.002 0.113 0.456 45 S N -0.704 114.997 115.700 0.002 0.000 3.334 45 S HA 0.047 4.518 4.470 0.001 0.000 0.224 45 S C 0.135 174.736 174.600 0.001 0.000 0.959 45 S CA 0.592 58.792 58.200 0.001 0.000 0.815 45 S CB 1.663 64.865 63.200 0.002 0.000 0.861 45 S HN -0.586 7.714 8.310 0.002 0.011 0.596 46 G N 0.000 108.801 108.800 0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 46 G CA 0.000 45.101 45.100 0.001 0.000 0.502 46 G HN 0.000 8.291 8.290 0.002 0.000 0.925