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 3i20_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.007 0.000 0.946 3 G CA 0.000 45.104 45.100 0.007 0.000 0.502 4 I N -1.130 119.444 120.570 0.007 0.000 3.627 4 I HA -0.263 3.907 4.170 0.000 0.000 0.181 4 I C 0.545 176.667 176.117 0.009 0.000 0.402 4 I CA 2.039 63.343 61.300 0.007 0.000 1.255 4 I CB -0.337 37.667 38.000 0.006 0.000 1.071 4 I HN 0.550 8.760 8.210 0.000 0.000 0.266 5 R N 2.927 123.433 120.500 0.010 0.000 2.220 5 R HA 0.355 4.695 4.340 0.000 0.000 0.340 5 R C 0.001 176.309 176.300 0.014 0.000 1.076 5 R CA -0.334 55.773 56.100 0.011 0.000 0.920 5 R CB 0.537 30.844 30.300 0.011 0.000 1.062 5 R HN 0.492 8.762 8.270 0.000 0.000 0.469 6 E N 3.187 123.396 120.200 0.015 0.000 2.374 6 E HA 0.045 4.395 4.350 0.000 0.000 0.260 6 E C -0.608 176.005 176.600 0.022 0.000 1.101 6 E CA -0.200 56.210 56.400 0.017 0.000 0.907 6 E CB 1.005 30.714 29.700 0.015 0.000 1.014 6 E HN 0.317 8.677 8.360 0.000 0.000 0.427 7 K N 2.341 122.756 120.400 0.025 0.000 2.250 7 K HA 0.167 4.487 4.320 0.000 0.000 0.285 7 K C -0.261 176.365 176.600 0.042 0.000 1.097 7 K CA -0.416 55.892 56.287 0.035 0.000 0.913 7 K CB 0.295 32.817 32.500 0.037 0.000 1.179 7 K HN 0.236 8.486 8.250 0.000 0.000 0.462 8 I N 3.470 124.069 120.570 0.048 0.000 3.138 8 I HA 0.081 4.251 4.170 0.000 0.000 0.288 8 I C 0.488 176.659 176.117 0.090 0.000 1.148 8 I CA -0.165 61.170 61.300 0.058 0.000 1.315 8 I CB 0.396 38.430 38.000 0.057 0.000 1.426 8 I HN 0.552 8.762 8.210 0.000 0.000 0.615 9 K N 4.590 125.053 120.400 0.105 0.000 2.581 9 K HA 0.457 4.777 4.320 0.000 0.000 0.249 9 K C -1.622 175.093 176.600 0.191 0.000 0.966 9 K CA -0.552 55.842 56.287 0.179 0.000 0.811 9 K CB 1.160 33.740 32.500 0.133 0.000 1.223 9 K HN 0.419 8.669 8.250 0.000 0.000 0.438 10 L N 2.438 123.823 121.223 0.270 0.000 2.292 10 L HA 0.442 4.782 4.340 0.000 0.000 0.284 10 L C -0.080 177.082 176.870 0.486 0.000 1.065 10 L CA -1.254 53.779 54.840 0.322 0.000 0.806 10 L CB 1.377 43.617 42.059 0.302 0.000 1.175 10 L HN 0.289 8.519 8.230 0.000 0.000 0.431 11 V N 1.590 121.694 119.914 0.317 0.000 2.547 11 V HA 0.271 4.391 4.120 0.000 0.000 0.299 11 V C 0.383 176.326 176.094 -0.253 0.000 1.040 11 V CA -0.594 61.805 62.300 0.165 0.000 0.913 11 V CB 1.713 33.541 31.823 0.008 0.000 0.992 11 V HN 0.819 9.009 8.190 0.000 0.000 0.449 12 S N 1.960 117.281 115.700 -0.632 0.000 2.564 12 S HA 0.103 4.573 4.470 0.000 0.000 0.278 12 S C 1.476 175.773 174.600 -0.504 0.000 1.333 12 S CA 0.163 57.598 58.200 -1.274 0.000 1.048 12 S CB 0.970 63.749 63.200 -0.701 0.000 0.900 12 S HN 1.122 9.432 8.310 0.000 0.000 0.505 13 S N 4.397 119.848 115.700 -0.415 0.000 2.436 13 S HA 0.205 4.675 4.470 0.000 0.000 0.228 13 S C 0.986 175.509 174.600 -0.128 0.000 1.014 13 S CA 0.312 58.400 58.200 -0.188 0.000 0.950 13 S CB -0.560 62.570 63.200 -0.117 0.000 0.784 13 S HN 0.967 9.277 8.310 0.000 0.000 0.504 14 A N 1.107 123.846 122.820 -0.135 0.000 2.455 14 A HA 0.555 4.875 4.320 0.000 0.000 0.244 14 A C 1.723 179.264 177.584 -0.072 0.000 1.099 14 A CA 0.124 52.112 52.037 -0.082 0.000 0.786 14 A CB -0.857 18.100 19.000 -0.072 0.000 1.051 14 A HN 0.490 8.640 8.150 0.000 0.000 0.508 15 G N -0.514 108.259 108.800 -0.045 0.000 2.442 15 G HA2 -0.042 3.918 3.960 0.000 0.000 0.219 15 G HA3 -0.042 3.918 3.960 0.000 0.000 0.219 15 G C 1.118 176.002 174.900 -0.025 0.000 1.141 15 G CA 1.552 46.632 45.100 -0.033 0.000 0.763 15 G HN 1.544 9.834 8.290 0.000 0.000 0.554 16 T N -0.954 113.589 114.554 -0.018 0.000 2.882 16 T HA 0.265 4.615 4.350 0.000 0.000 0.330 16 T C 1.492 176.211 174.700 0.032 0.000 1.075 16 T CA 0.724 62.833 62.100 0.015 0.000 1.129 16 T CB 1.221 70.107 68.868 0.031 0.000 1.071 16 T HN 0.275 8.515 8.240 0.000 0.000 0.531 17 G N 1.082 109.922 108.800 0.067 0.000 3.042 17 G HA2 0.070 4.030 3.960 0.000 0.000 0.212 17 G HA3 0.070 4.030 3.960 0.000 0.000 0.212 17 G C 0.684 175.712 174.900 0.213 0.000 1.166 17 G CA -0.142 45.005 45.100 0.080 0.000 0.767 17 G HN 1.056 9.346 8.290 0.000 0.000 0.546 18 H N 0.515 119.676 119.070 0.151 0.000 2.994 18 H HA 0.166 4.722 4.556 0.000 0.000 0.374 18 H C -0.503 175.106 175.328 0.468 0.000 1.305 18 H CA 1.096 57.276 56.048 0.221 0.000 1.431 18 H CB 0.205 30.019 29.762 0.087 0.000 1.399 18 H HN 0.241 8.521 8.280 0.000 0.000 0.609 19 F N 0.336 119.825 119.950 -0.768 0.000 2.662 19 F HA 0.265 4.792 4.527 0.000 0.000 0.319 19 F C -2.274 173.266 175.800 -0.435 0.000 1.079 19 F CA -1.280 56.591 58.000 -0.215 0.000 1.062 19 F CB -0.475 38.498 39.000 -0.046 0.000 1.299 19 F HN 0.329 8.629 8.300 0.000 0.000 0.487 20 Y N 0.978 121.119 120.300 -0.264 0.000 2.260 20 Y HA 0.594 5.144 4.550 0.000 0.000 0.339 20 Y C 0.915 176.754 175.900 -0.103 0.000 1.317 20 Y CA 0.248 58.181 58.100 -0.280 0.000 1.514 20 Y CB 1.140 39.467 38.460 -0.222 0.000 1.382 20 Y HN 0.841 9.121 8.280 0.000 0.000 0.581 21 T N -0.146 114.453 114.554 0.076 0.000 2.991 21 T HA 0.526 4.876 4.350 0.000 0.000 0.303 21 T C -0.753 173.997 174.700 0.083 0.000 1.015 21 T CA -0.266 61.894 62.100 0.100 0.000 1.007 21 T CB 1.289 70.179 68.868 0.037 0.000 1.034 21 T HN 0.812 9.052 8.240 0.000 0.000 0.446 22 T N 1.914 116.520 114.554 0.087 0.000 2.630 22 T HA 0.813 5.163 4.350 0.000 0.000 0.300 22 T C -1.277 173.454 174.700 0.051 0.000 1.261 22 T CA 0.197 62.332 62.100 0.058 0.000 1.060 22 T CB 1.179 70.075 68.868 0.046 0.000 1.670 22 T HN 1.127 9.367 8.240 0.000 0.000 0.473 23 T N -0.058 114.519 114.554 0.037 0.000 2.883 23 T HA 0.807 5.157 4.350 0.000 0.000 0.301 23 T C -1.298 173.417 174.700 0.025 0.000 1.158 23 T CA -0.823 61.296 62.100 0.030 0.000 1.007 23 T CB 1.976 70.858 68.868 0.024 0.000 1.186 23 T HN 0.991 9.231 8.240 0.000 0.000 0.499 24 K N 0.522 120.935 120.400 0.022 0.000 2.522 24 K HA 0.536 4.856 4.320 0.000 0.000 0.275 24 K C -1.220 175.389 176.600 0.015 0.000 1.006 24 K CA -1.024 55.274 56.287 0.018 0.000 0.890 24 K CB 1.514 34.026 32.500 0.020 0.000 1.475 24 K HN 0.424 8.674 8.250 0.000 0.000 0.441 25 N N 1.806 120.513 118.700 0.013 0.000 2.807 25 N HA 0.008 4.748 4.740 0.000 0.000 0.259 25 N C 0.467 175.983 175.510 0.011 0.000 1.149 25 N CA 0.133 53.190 53.050 0.011 0.000 1.042 25 N CB 0.755 39.248 38.487 0.009 0.000 1.367 25 N HN 0.774 9.154 8.380 0.000 0.000 0.516 26 K N 3.156 123.563 120.400 0.011 0.000 2.128 26 K HA -0.280 4.040 4.320 0.000 0.000 0.220 26 K C 1.421 178.026 176.600 0.009 0.000 1.049 26 K CA 1.958 58.251 56.287 0.010 0.000 0.948 26 K CB -0.041 32.465 32.500 0.009 0.000 0.742 26 K HN 0.527 8.777 8.250 0.000 0.000 0.465 27 R N -1.237 119.268 120.500 0.008 0.000 2.060 27 R HA -0.042 4.298 4.340 0.000 0.000 0.225 27 R C 2.219 178.523 176.300 0.007 0.000 1.155 27 R CA 1.870 57.974 56.100 0.006 0.000 0.930 27 R CB -0.932 29.372 30.300 0.006 0.000 0.829 27 R HN 0.573 8.843 8.270 0.000 0.000 0.433 28 T N -0.772 113.786 114.554 0.007 0.000 3.308 28 T HA 0.058 4.408 4.350 0.000 0.000 0.255 28 T C 0.633 175.337 174.700 0.007 0.000 1.162 28 T CA 0.579 62.683 62.100 0.006 0.000 1.031 28 T CB 0.126 68.997 68.868 0.006 0.000 0.973 28 T HN -0.083 8.157 8.240 0.000 0.000 0.544 29 K N 1.282 121.687 120.400 0.008 0.000 3.204 29 K HA 0.208 4.528 4.320 0.000 0.000 0.196 29 K C -2.653 173.953 176.600 0.011 0.000 1.229 29 K CA -0.956 55.337 56.287 0.010 0.000 0.820 29 K CB 1.850 34.356 32.500 0.011 0.000 1.130 29 K HN 0.079 8.329 8.250 0.000 0.000 0.569 30 P HA -0.105 4.315 4.420 0.000 0.000 0.224 30 P C 0.193 177.499 177.300 0.010 0.000 1.157 30 P CA 0.625 63.730 63.100 0.009 0.000 0.799 30 P CB 0.225 31.929 31.700 0.007 0.000 0.809 31 E N 2.366 122.572 120.200 0.011 0.000 2.366 31 E HA 0.014 4.364 4.350 0.000 0.000 0.266 31 E C -0.454 176.155 176.600 0.015 0.000 1.015 31 E CA -0.171 56.236 56.400 0.012 0.000 0.906 31 E CB 0.495 30.202 29.700 0.011 0.000 0.979 31 E HN 0.170 8.530 8.360 0.000 0.000 0.443 32 K N 3.381 123.790 120.400 0.016 0.000 2.405 32 K HA -0.046 4.274 4.320 0.000 0.000 0.276 32 K C 0.349 176.965 176.600 0.027 0.000 1.099 32 K CA -0.076 56.224 56.287 0.021 0.000 1.120 32 K CB -0.257 32.255 32.500 0.020 0.000 0.877 32 K HN 0.452 8.702 8.250 0.000 0.000 0.472 33 L N 2.216 123.457 121.223 0.030 0.000 2.462 33 L HA 0.071 4.411 4.340 0.000 0.000 0.272 33 L C -0.512 176.386 176.870 0.047 0.000 1.166 33 L CA 0.687 55.547 54.840 0.033 0.000 0.880 33 L CB 0.331 42.408 42.059 0.031 0.000 1.142 33 L HN 0.488 8.718 8.230 0.000 0.000 0.473 34 E N 6.415 126.643 120.200 0.046 0.000 2.288 34 E HA 0.813 5.163 4.350 0.000 0.000 0.268 34 E C -1.009 175.626 176.600 0.060 0.000 0.885 34 E CA -0.919 55.520 56.400 0.065 0.000 0.767 34 E CB 2.485 32.219 29.700 0.057 0.000 1.220 34 E HN 0.780 9.140 8.360 0.000 0.000 0.427 35 L N -1.943 119.328 121.223 0.081 0.000 2.710 35 L HA 0.548 4.888 4.340 0.000 0.000 0.260 35 L C -1.472 175.455 176.870 0.094 0.000 0.993 35 L CA -1.310 53.567 54.840 0.062 0.000 0.877 35 L CB 1.714 43.786 42.059 0.021 0.000 1.461 35 L HN 0.358 8.588 8.230 0.000 0.000 0.413 36 K N 2.432 122.888 120.400 0.095 0.000 2.368 36 K HA 0.441 4.761 4.320 0.000 0.000 0.282 36 K C -0.760 175.888 176.600 0.080 0.000 1.035 36 K CA -0.217 56.161 56.287 0.152 0.000 0.973 36 K CB 1.012 33.619 32.500 0.179 0.000 0.957 36 K HN 0.507 8.758 8.250 0.000 0.000 0.474 37 K N 1.352 121.761 120.400 0.014 0.000 2.283 37 K HA 0.348 4.668 4.320 0.000 0.000 0.257 37 K C -1.138 175.256 176.600 -0.344 0.000 1.066 37 K CA -1.000 55.100 56.287 -0.311 0.000 0.891 37 K CB 0.934 32.882 32.500 -0.920 0.000 1.438 37 K HN 0.270 8.520 8.250 0.000 0.000 0.464 38 F N 2.314 121.914 119.950 -0.584 0.000 2.411 38 F HA 0.152 4.679 4.527 0.000 0.000 0.350 38 F C -0.144 175.656 175.800 -0.001 0.000 1.114 38 F CA -0.622 57.086 58.000 -0.488 0.000 1.135 38 F CB 0.714 39.472 39.000 -0.403 0.000 1.120 38 F HN 0.280 8.580 8.300 0.000 0.000 0.495 39 D N 9.107 129.109 120.400 -0.665 0.000 2.396 39 D HA 0.199 4.839 4.640 0.000 0.000 0.225 39 D C -1.913 173.756 176.300 -1.051 0.000 1.121 39 D CA -1.928 51.754 54.000 -0.530 0.000 0.853 39 D CB 1.961 42.684 40.800 -0.129 0.000 1.043 39 D HN 0.304 8.674 8.370 0.000 0.000 0.500 40 P HA -0.134 4.286 4.420 0.000 0.000 0.217 40 P C 1.586 178.699 177.300 -0.312 0.000 1.151 40 P CA 0.604 63.360 63.100 -0.574 0.000 0.828 40 P CB 0.188 31.657 31.700 -0.384 0.000 0.788 41 V N -1.749 117.995 119.914 -0.282 0.000 2.970 41 V HA -0.013 4.107 4.120 0.000 0.000 0.260 41 V C 1.800 177.823 176.094 -0.118 0.000 1.100 41 V CA 1.418 63.637 62.300 -0.136 0.000 1.122 41 V CB -0.890 30.887 31.823 -0.075 0.000 0.721 41 V HN -0.093 8.097 8.190 0.000 0.000 0.483 42 V N 0.650 120.455 119.914 -0.182 0.000 3.427 42 V HA 0.338 4.458 4.120 0.000 0.000 0.305 42 V C 1.401 177.423 176.094 -0.120 0.000 1.412 42 V CA 0.297 62.523 62.300 -0.124 0.000 1.086 42 V CB -0.611 31.148 31.823 -0.108 0.000 0.964 42 V HN 0.766 8.956 8.190 0.000 0.000 0.439 43 R N 0.570 120.967 120.500 -0.171 0.000 3.569 43 R HA -0.220 4.120 4.340 0.000 0.000 0.260 43 R C 0.221 176.630 176.300 0.181 0.000 1.078 43 R CA 0.840 56.961 56.100 0.035 0.000 0.716 43 R CB -1.432 28.960 30.300 0.153 0.000 1.088 43 R HN 0.455 8.725 8.270 0.000 0.000 0.473 44 Q N -0.995 118.749 119.800 -0.093 0.000 2.456 44 Q HA 0.297 4.637 4.340 0.000 0.000 0.284 44 Q C -0.905 175.168 176.000 0.121 0.000 1.061 44 Q CA -1.006 54.902 55.803 0.176 0.000 0.799 44 Q CB 1.596 30.402 28.738 0.113 0.000 1.445 44 Q HN 0.241 8.511 8.270 0.000 0.000 0.411 45 H N -0.367 118.849 119.070 0.244 0.000 2.610 45 H HA 0.542 5.098 4.556 0.000 0.000 0.336 45 H C -0.300 175.118 175.328 0.151 0.000 1.087 45 H CA 0.261 56.450 56.048 0.235 0.000 1.405 45 H CB 0.803 30.694 29.762 0.215 0.000 1.460 45 H HN 0.174 8.454 8.280 0.000 0.000 0.538 46 V N 3.013 123.073 119.914 0.244 0.000 3.232 46 V HA 0.195 4.315 4.120 0.000 0.000 0.303 46 V C -0.609 175.631 176.094 0.244 0.000 1.311 46 V CA -1.090 61.322 62.300 0.186 0.000 1.061 46 V CB 1.896 33.767 31.823 0.081 0.000 1.085 46 V HN 0.468 8.658 8.190 0.000 0.000 0.447 47 I N 1.594 122.249 120.570 0.141 0.000 2.533 47 I HA 0.290 4.460 4.170 0.000 0.000 0.284 47 I C -0.556 175.631 176.117 0.117 0.000 1.109 47 I CA 0.539 61.926 61.300 0.145 0.000 1.412 47 I CB -0.370 37.673 38.000 0.071 0.000 1.396 47 I HN 0.420 8.630 8.210 0.000 0.000 0.543 48 Y N 5.831 126.159 120.300 0.046 0.000 2.387 48 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 48 Y C 0.468 176.395 175.900 0.045 0.000 1.067 48 Y CA -0.452 57.684 58.100 0.062 0.000 1.114 48 Y CB 1.783 40.291 38.460 0.080 0.000 1.208 48 Y HN 0.544 8.824 8.280 0.000 0.000 0.458 49 K N 0.833 121.318 120.400 0.142 0.000 2.054 49 K HA 0.463 4.783 4.320 0.000 0.000 0.248 49 K C -1.430 175.220 176.600 0.085 0.000 1.019 49 K CA -0.758 55.581 56.287 0.086 0.000 0.855 49 K CB 1.748 34.267 32.500 0.033 0.000 1.473 49 K HN 0.658 8.908 8.250 0.000 0.000 0.483 50 E N -0.784 119.446 120.200 0.050 0.000 7.548 50 E HA -0.154 4.196 4.350 0.000 0.000 0.443 50 E C -1.966 174.667 176.600 0.055 0.000 0.387 50 E CA 1.159 57.583 56.400 0.041 0.000 0.714 50 E CB -0.989 28.731 29.700 0.034 0.000 0.961 50 E HN 0.763 9.123 8.360 0.000 0.000 0.264 51 A N 4.744 127.588 122.820 0.039 0.000 2.883 51 A HA 0.419 4.739 4.320 0.000 0.000 0.238 51 A C -0.028 177.572 177.584 0.027 0.000 1.307 51 A CA 0.056 52.117 52.037 0.041 0.000 1.267 51 A CB 0.104 19.130 19.000 0.044 0.000 1.294 51 A HN 0.628 8.778 8.150 0.000 0.000 0.834 52 K N 0.000 120.413 120.400 0.021 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.296 56.287 0.015 0.000 0.000 52 K CB 0.000 32.510 32.500 0.016 0.000 0.000 52 K HN 0.000 8.250 8.250 0.000 0.000 0.000