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 2i2v_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 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.905 174.900 0.008 0.000 0.946 3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 4 I N -1.625 118.950 120.570 0.009 0.000 4.135 4 I HA -0.276 3.894 4.170 0.000 0.000 0.105 4 I C 0.515 176.638 176.117 0.011 0.000 0.503 4 I CA 2.262 63.567 61.300 0.009 0.000 1.179 4 I CB -1.105 36.900 38.000 0.008 0.000 1.044 4 I HN 0.324 nan 8.210 nan 0.000 0.188 5 R N 3.500 124.007 120.500 0.011 0.000 2.630 5 R HA 0.161 4.501 4.340 0.000 0.000 0.286 5 R C 0.235 176.544 176.300 0.017 0.000 1.391 5 R CA 0.431 56.539 56.100 0.014 0.000 1.027 5 R CB -0.804 29.504 30.300 0.013 0.000 1.099 5 R HN 0.642 nan 8.270 nan 0.000 0.525 6 E N 1.820 122.030 120.200 0.018 0.000 2.436 6 E HA -0.057 4.293 4.350 0.000 0.000 0.262 6 E C 0.013 176.629 176.600 0.027 0.000 1.063 6 E CA 0.599 57.011 56.400 0.020 0.000 0.944 6 E CB 0.769 30.481 29.700 0.020 0.000 0.950 6 E HN 0.163 nan 8.360 nan 0.000 0.444 7 K N 1.801 122.219 120.400 0.031 0.000 2.126 7 K HA 0.381 4.701 4.320 0.000 0.000 0.257 7 K C -0.353 176.277 176.600 0.050 0.000 1.007 7 K CA -0.495 55.817 56.287 0.041 0.000 0.928 7 K CB 0.769 33.295 32.500 0.043 0.000 1.013 7 K HN 0.283 nan 8.250 nan 0.000 0.473 8 I N 1.871 122.481 120.570 0.067 0.000 2.827 8 I HA 0.208 4.378 4.170 0.000 0.000 0.298 8 I C -0.934 175.260 176.117 0.128 0.000 1.235 8 I CA -0.959 60.391 61.300 0.083 0.000 1.021 8 I CB 2.062 40.105 38.000 0.072 0.000 1.259 8 I HN 0.615 nan 8.210 nan 0.000 0.427 9 K N 4.902 125.394 120.400 0.153 0.000 2.345 9 K HA 0.603 4.923 4.320 0.000 0.000 0.255 9 K C -1.635 175.126 176.600 0.269 0.000 0.934 9 K CA -0.759 55.682 56.287 0.257 0.000 0.801 9 K CB 2.389 35.043 32.500 0.257 0.000 1.137 9 K HN 0.274 nan 8.250 nan 0.000 0.424 10 L N 3.017 124.467 121.223 0.378 0.000 2.264 10 L HA 0.249 4.589 4.340 0.000 0.000 0.287 10 L C -0.362 176.872 176.870 0.606 0.000 1.039 10 L CA -0.631 54.480 54.840 0.452 0.000 0.829 10 L CB 1.452 43.798 42.059 0.478 0.000 1.211 10 L HN 0.411 nan 8.230 nan 0.000 0.427 11 V N 1.472 121.568 119.914 0.302 0.000 2.732 11 V HA 0.325 4.445 4.120 0.000 0.000 0.297 11 V C 0.789 176.661 176.094 -0.370 0.000 1.060 11 V CA -0.568 61.799 62.300 0.112 0.000 1.038 11 V CB 1.623 33.453 31.823 0.011 0.000 1.003 11 V HN 0.771 nan 8.190 nan 0.000 0.481 12 S N 1.960 117.308 115.700 -0.586 0.000 2.549 12 S HA 0.076 4.546 4.470 0.000 0.000 0.279 12 S C 1.550 175.872 174.600 -0.463 0.000 1.321 12 S CA 0.036 57.607 58.200 -1.048 0.000 1.054 12 S CB 0.906 63.824 63.200 -0.470 0.000 0.899 12 S HN 1.102 nan 8.310 nan 0.000 0.497 13 S N 4.638 120.110 115.700 -0.380 0.000 2.399 13 S HA 0.039 4.509 4.470 0.000 0.000 0.231 13 S C 0.954 175.492 174.600 -0.103 0.000 1.022 13 S CA 0.530 58.637 58.200 -0.154 0.000 0.983 13 S CB -0.728 62.431 63.200 -0.068 0.000 0.803 13 S HN 1.033 nan 8.310 nan 0.000 0.480 14 A N 1.050 123.808 122.820 -0.104 0.000 2.425 14 A HA 0.578 4.898 4.320 0.000 0.000 0.242 14 A C 1.658 179.209 177.584 -0.055 0.000 1.077 14 A CA 0.019 52.023 52.037 -0.055 0.000 0.781 14 A CB -0.505 18.474 19.000 -0.035 0.000 1.020 14 A HN 0.507 nan 8.150 nan 0.000 0.494 15 G N 0.488 109.269 108.800 -0.032 0.000 2.517 15 G HA2 -0.118 3.842 3.960 0.000 0.000 0.222 15 G HA3 -0.118 3.842 3.960 0.000 0.000 0.222 15 G C 1.051 175.938 174.900 -0.023 0.000 1.109 15 G CA 1.447 46.531 45.100 -0.027 0.000 0.746 15 G HN 1.101 nan 8.290 nan 0.000 0.576 16 T N -0.300 114.243 114.554 -0.019 0.000 2.906 16 T HA 0.293 4.643 4.350 0.000 0.000 0.329 16 T C 1.687 176.397 174.700 0.017 0.000 1.091 16 T CA 0.733 62.833 62.100 0.001 0.000 1.127 16 T CB 1.062 69.931 68.868 0.002 0.000 1.035 16 T HN 0.120 nan 8.240 nan 0.000 0.547 17 G N 2.286 111.113 108.800 0.045 0.000 2.838 17 G HA2 0.024 3.984 3.960 0.000 0.000 0.210 17 G HA3 0.024 3.984 3.960 0.000 0.000 0.210 17 G C 0.690 175.683 174.900 0.156 0.000 1.153 17 G CA -0.052 45.081 45.100 0.055 0.000 0.778 17 G HN 0.973 nan 8.290 nan 0.000 0.539 18 H N 0.657 119.772 119.070 0.075 0.000 3.038 18 H HA 0.218 4.774 4.556 0.000 0.000 0.338 18 H C -0.544 174.941 175.328 0.262 0.000 1.041 18 H CA 0.212 56.331 56.048 0.117 0.000 1.394 18 H CB 0.093 29.843 29.762 -0.020 0.000 1.357 18 H HN 0.137 nan 8.280 nan 0.000 0.600 19 F N 3.211 122.931 119.950 -0.382 0.000 2.662 19 F HA 0.495 5.022 4.527 0.000 0.000 0.312 19 F C -2.133 173.525 175.800 -0.236 0.000 1.113 19 F CA -1.427 56.571 58.000 -0.004 0.000 0.951 19 F CB 0.514 39.514 39.000 -0.001 0.000 1.344 19 F HN 0.303 nan 8.300 nan 0.000 0.462 20 Y N -0.149 120.209 120.300 0.095 0.000 2.567 20 Y HA 0.673 5.223 4.550 0.000 0.000 0.333 20 Y C 0.155 176.034 175.900 -0.036 0.000 1.106 20 Y CA -0.636 57.394 58.100 -0.117 0.000 1.157 20 Y CB 2.178 40.593 38.460 -0.076 0.000 1.277 20 Y HN 0.893 nan 8.280 nan 0.000 0.490 21 T N 0.550 115.180 114.554 0.127 0.000 2.916 21 T HA 0.647 4.997 4.350 0.000 0.000 0.298 21 T C -0.881 173.876 174.700 0.094 0.000 1.031 21 T CA -0.161 62.006 62.100 0.112 0.000 0.993 21 T CB 1.249 70.141 68.868 0.041 0.000 1.045 21 T HN 0.809 nan 8.240 nan 0.000 0.454 22 T N 1.735 116.342 114.554 0.089 0.000 2.658 22 T HA 0.698 5.048 4.350 0.000 0.000 0.306 22 T C -0.852 173.881 174.700 0.054 0.000 1.544 22 T CA 0.116 62.251 62.100 0.057 0.000 0.991 22 T CB 1.074 69.966 68.868 0.040 0.000 1.774 22 T HN 1.052 nan 8.240 nan 0.000 0.479 23 T N -0.045 114.532 114.554 0.038 0.000 2.807 23 T HA 0.888 5.238 4.350 0.000 0.000 0.277 23 T C -1.090 173.628 174.700 0.030 0.000 1.006 23 T CA -0.709 61.412 62.100 0.035 0.000 1.006 23 T CB 1.938 70.823 68.868 0.027 0.000 1.274 23 T HN 0.799 nan 8.240 nan 0.000 0.569 24 K N 0.654 121.070 120.400 0.026 0.000 2.653 24 K HA 0.152 4.472 4.320 0.000 0.000 0.274 24 K C -1.939 174.673 176.600 0.019 0.000 0.974 24 K CA -0.562 55.739 56.287 0.022 0.000 0.868 24 K CB 1.792 34.308 32.500 0.026 0.000 1.408 24 K HN 0.690 nan 8.250 nan 0.000 0.397 25 N N 3.435 122.145 118.700 0.016 0.000 2.466 25 N HA -0.003 4.737 4.740 0.000 0.000 0.263 25 N C 0.640 176.158 175.510 0.014 0.000 1.178 25 N CA 0.271 53.330 53.050 0.014 0.000 0.983 25 N CB 0.933 39.426 38.487 0.011 0.000 1.331 25 N HN 0.602 nan 8.380 nan 0.000 0.500 26 K N 3.677 124.086 120.400 0.015 0.000 2.127 26 K HA -0.138 4.182 4.320 0.000 0.000 0.208 26 K C 1.566 178.173 176.600 0.012 0.000 1.047 26 K CA 1.503 57.798 56.287 0.014 0.000 0.927 26 K CB 0.077 32.585 32.500 0.014 0.000 0.716 26 K HN 0.448 nan 8.250 nan 0.000 0.450 27 R N -0.348 120.158 120.500 0.010 0.000 2.124 27 R HA -0.089 4.251 4.340 0.000 0.000 0.215 27 R C 2.381 178.686 176.300 0.009 0.000 1.145 27 R CA 2.010 58.115 56.100 0.009 0.000 0.898 27 R CB -1.309 28.996 30.300 0.008 0.000 0.790 27 R HN 0.576 nan 8.270 nan 0.000 0.458 28 T N 1.242 115.801 114.554 0.008 0.000 2.567 28 T HA -0.201 4.149 4.350 0.000 0.000 0.261 28 T C 0.661 175.366 174.700 0.008 0.000 1.123 28 T CA 1.421 63.526 62.100 0.008 0.000 1.166 28 T CB -0.345 68.528 68.868 0.007 0.000 0.860 28 T HN 0.047 nan 8.240 nan 0.000 0.436 29 K N 2.630 123.036 120.400 0.010 0.000 2.266 29 K HA 0.369 4.689 4.320 0.000 0.000 0.274 29 K C -2.204 174.403 176.600 0.012 0.000 1.090 29 K CA -2.715 53.579 56.287 0.011 0.000 0.925 29 K CB 1.399 33.907 32.500 0.012 0.000 1.225 29 K HN 0.235 nan 8.250 nan 0.000 0.458 30 P HA -0.182 nan 4.420 nan 0.000 0.213 30 P C 0.120 177.428 177.300 0.013 0.000 1.170 30 P CA 1.184 64.291 63.100 0.011 0.000 0.893 30 P CB 0.103 31.809 31.700 0.010 0.000 0.784 31 E N 2.405 122.613 120.200 0.014 0.000 2.508 31 E HA -0.120 4.230 4.350 0.000 0.000 0.266 31 E C -0.191 176.422 176.600 0.020 0.000 1.010 31 E CA 0.333 56.742 56.400 0.016 0.000 0.955 31 E CB 0.022 29.731 29.700 0.016 0.000 0.946 31 E HN 0.304 nan 8.360 nan 0.000 0.454 32 K N 2.175 122.589 120.400 0.023 0.000 2.174 32 K HA 0.392 4.712 4.320 0.000 0.000 0.275 32 K C 0.037 176.658 176.600 0.036 0.000 1.015 32 K CA -0.996 55.309 56.287 0.030 0.000 0.933 32 K CB 0.843 33.361 32.500 0.031 0.000 1.025 32 K HN 0.367 nan 8.250 nan 0.000 0.463 33 L N 2.524 123.772 121.223 0.042 0.000 2.410 33 L HA 0.110 4.450 4.340 0.000 0.000 0.273 33 L C -0.936 175.973 176.870 0.064 0.000 1.152 33 L CA 0.852 55.720 54.840 0.047 0.000 0.855 33 L CB 0.051 42.137 42.059 0.046 0.000 1.129 33 L HN 0.792 nan 8.230 nan 0.000 0.463 34 E N 6.622 126.859 120.200 0.062 0.000 2.275 34 E HA 0.515 4.865 4.350 0.000 0.000 0.270 34 E C -0.518 176.127 176.600 0.075 0.000 0.882 34 E CA -0.455 55.993 56.400 0.080 0.000 0.758 34 E CB 1.869 31.608 29.700 0.064 0.000 1.195 34 E HN 0.730 nan 8.360 nan 0.000 0.419 35 L N -0.725 120.558 121.223 0.100 0.000 3.659 35 L HA 0.347 4.687 4.340 0.000 0.000 0.372 35 L C -0.926 175.992 176.870 0.080 0.000 1.332 35 L CA -0.887 53.995 54.840 0.069 0.000 1.045 35 L CB -0.194 41.882 42.059 0.028 0.000 1.360 35 L HN 0.450 nan 8.230 nan 0.000 0.600 36 K N 0.351 120.849 120.400 0.163 0.000 0.828 36 K HA -0.113 4.207 4.320 0.000 0.000 0.748 36 K C -0.475 176.156 176.600 0.052 0.000 2.472 36 K CA 1.346 57.757 56.287 0.205 0.000 1.651 36 K CB -0.614 31.987 32.500 0.170 0.000 2.739 36 K HN 0.494 nan 8.250 nan 0.000 0.233 37 K N -1.214 119.232 120.400 0.077 0.000 4.085 37 K HA 0.504 4.824 4.320 0.000 0.000 0.515 37 K C -1.953 174.567 176.600 -0.133 0.000 0.970 37 K CA -0.638 55.539 56.287 -0.184 0.000 0.835 37 K CB 0.487 32.491 32.500 -0.826 0.000 1.590 37 K HN 0.415 nan 8.250 nan 0.000 0.659 38 F N 3.176 122.896 119.950 -0.382 0.000 2.612 38 F HA 0.377 4.904 4.527 0.000 0.000 0.332 38 F C -1.629 174.053 175.800 -0.195 0.000 1.167 38 F CA -0.910 56.844 58.000 -0.410 0.000 0.970 38 F CB 0.967 39.524 39.000 -0.739 0.000 1.234 38 F HN 0.349 nan 8.300 nan 0.000 0.453 39 D N 7.198 127.119 120.400 -0.798 0.000 2.317 39 D HA 0.310 4.950 4.640 0.000 0.000 0.234 39 D C -2.407 173.179 176.300 -1.189 0.000 1.112 39 D CA -2.337 50.971 54.000 -1.153 0.000 0.840 39 D CB 1.729 42.076 40.800 -0.755 0.000 1.078 39 D HN 0.256 nan 8.370 nan 0.000 0.486 40 P HA -0.280 nan 4.420 nan 0.000 0.219 40 P C 1.751 178.871 177.300 -0.299 0.000 1.158 40 P CA 2.267 64.993 63.100 -0.623 0.000 0.895 40 P CB 0.061 31.585 31.700 -0.293 0.000 0.792 41 V N -2.177 117.592 119.914 -0.243 0.000 2.220 41 V HA -0.289 3.831 4.120 0.000 0.000 0.250 41 V C 2.109 178.160 176.094 -0.072 0.000 1.053 41 V CA 2.730 64.965 62.300 -0.108 0.000 1.019 41 V CB -2.126 29.655 31.823 -0.069 0.000 0.646 41 V HN -0.044 nan 8.190 nan 0.000 0.455 42 V N 0.190 120.055 119.914 -0.082 0.000 3.026 42 V HA -0.095 4.025 4.120 0.000 0.000 0.265 42 V C 1.921 178.044 176.094 0.048 0.000 1.121 42 V CA 1.771 64.064 62.300 -0.012 0.000 1.142 42 V CB -1.623 30.199 31.823 -0.001 0.000 0.730 42 V HN 0.773 nan 8.190 nan 0.000 0.503 43 R N -1.025 119.502 120.500 0.045 0.000 3.946 43 R HA -0.187 4.153 4.340 0.000 0.000 0.329 43 R C 0.076 176.669 176.300 0.490 0.000 1.209 43 R CA 0.965 57.244 56.100 0.299 0.000 0.909 43 R CB -1.231 29.180 30.300 0.185 0.000 1.355 43 R HN 0.536 nan 8.270 nan 0.000 0.539 44 Q N -0.576 119.449 119.800 0.375 0.000 2.421 44 Q HA 0.315 4.655 4.340 0.000 0.000 0.280 44 Q C -0.701 175.540 176.000 0.402 0.000 1.085 44 Q CA -0.916 55.099 55.803 0.354 0.000 0.807 44 Q CB 1.448 30.303 28.738 0.195 0.000 1.405 44 Q HN 0.178 nan 8.270 nan 0.000 0.419 45 H N -0.250 119.002 119.070 0.304 0.000 2.771 45 H HA 0.477 5.033 4.556 0.000 0.000 0.364 45 H C -0.285 175.163 175.328 0.199 0.000 1.133 45 H CA 0.499 56.704 56.048 0.262 0.000 1.423 45 H CB 0.931 30.777 29.762 0.141 0.000 1.425 45 H HN 0.245 nan 8.280 nan 0.000 0.606 46 V N 3.100 123.215 119.914 0.335 0.000 3.279 46 V HA 0.157 4.277 4.120 0.000 0.000 0.281 46 V C -1.061 175.231 176.094 0.330 0.000 1.601 46 V CA -0.862 61.597 62.300 0.264 0.000 1.044 46 V CB 1.481 33.416 31.823 0.186 0.000 1.205 46 V HN 0.582 nan 8.190 nan 0.000 0.464 47 I N 3.428 124.128 120.570 0.217 0.000 2.948 47 I HA 0.186 4.356 4.170 0.000 0.000 0.290 47 I C -0.660 175.612 176.117 0.259 0.000 1.226 47 I CA 1.012 62.440 61.300 0.213 0.000 1.413 47 I CB 0.040 38.104 38.000 0.107 0.000 1.352 47 I HN 0.519 nan 8.210 nan 0.000 0.597 48 Y N 4.348 124.695 120.300 0.078 0.000 2.329 48 Y HA 0.453 5.003 4.550 0.000 0.000 0.328 48 Y C 0.117 176.064 175.900 0.078 0.000 0.992 48 Y CA -0.842 57.317 58.100 0.099 0.000 1.151 48 Y CB 1.611 40.146 38.460 0.125 0.000 1.150 48 Y HN 0.449 nan 8.280 nan 0.000 0.450 49 K N 1.121 121.581 120.400 0.101 0.000 2.450 49 K HA 0.438 4.758 4.320 0.000 0.000 0.248 49 K C -0.789 175.867 176.600 0.093 0.000 1.056 49 K CA -0.515 55.822 56.287 0.083 0.000 0.974 49 K CB 0.653 33.172 32.500 0.032 0.000 1.334 49 K HN 0.574 nan 8.250 nan 0.000 0.516 50 E N -0.616 119.622 120.200 0.064 0.000 7.387 50 E HA -0.197 4.153 4.350 0.000 0.000 0.318 50 E C -1.847 174.798 176.600 0.075 0.000 0.824 50 E CA 0.939 57.374 56.400 0.058 0.000 1.347 50 E CB -0.925 28.803 29.700 0.047 0.000 0.927 50 E HN 0.634 nan 8.360 nan 0.000 0.269 51 A N 5.658 128.512 122.820 0.057 0.000 3.224 51 A HA 0.304 4.624 4.320 0.000 0.000 0.198 51 A C 0.278 177.886 177.584 0.040 0.000 1.080 51 A CA 0.387 52.458 52.037 0.057 0.000 1.184 51 A CB 0.280 19.317 19.000 0.063 0.000 1.277 51 A HN 0.547 nan 8.150 nan 0.000 0.680 52 K N 0.000 120.419 120.400 0.032 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.301 56.287 0.024 0.000 0.000 52 K CB 0.000 32.514 32.500 0.023 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000