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 2ww9_1_O DATA FIRST_RESID 1 DATA SEQUENCE MAAQKSFRIK QKMAKAKKQN RPLPQWIRLR TNNTIRY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 0.931 123.757 122.820 0.009 0.000 2.362 2 A HA 0.820 5.140 4.320 -0.000 0.000 0.276 2 A C -0.192 177.400 177.584 0.012 0.000 1.153 2 A CA 0.312 52.355 52.037 0.011 0.000 0.813 2 A CB 0.213 19.218 19.000 0.009 0.000 1.081 2 A HN 0.848 nan 8.150 nan 0.000 0.507 3 A N 1.719 124.549 122.820 0.016 0.000 3.184 3 A HA 0.696 5.016 4.320 -0.000 0.000 0.206 3 A C 0.085 177.680 177.584 0.017 0.000 1.262 3 A CA -0.471 51.576 52.037 0.017 0.000 0.891 3 A CB 0.166 19.178 19.000 0.021 0.000 1.526 3 A HN 0.747 nan 8.150 nan 0.000 0.508 4 Q N 1.087 120.897 119.800 0.018 0.000 2.452 4 Q HA 0.274 4.614 4.340 -0.000 0.000 0.230 4 Q C 0.236 176.252 176.000 0.026 0.000 1.180 4 Q CA -0.028 55.786 55.803 0.019 0.000 0.914 4 Q CB -0.504 28.244 28.738 0.016 0.000 1.408 4 Q HN 0.544 nan 8.270 nan 0.000 0.520 5 K N 1.295 121.711 120.400 0.026 0.000 2.023 5 K HA -0.294 4.026 4.320 -0.000 0.000 0.106 5 K C -0.202 176.424 176.600 0.044 0.000 1.230 5 K CA 1.434 57.741 56.287 0.033 0.000 0.499 5 K CB -1.854 30.666 32.500 0.034 0.000 0.531 5 K HN 0.706 nan 8.250 nan 0.000 0.988 6 S N -2.130 113.611 115.700 0.068 0.000 2.769 6 S HA 0.186 4.656 4.470 -0.000 0.000 0.283 6 S C -0.115 174.586 174.600 0.168 0.000 0.936 6 S CA 0.015 58.273 58.200 0.096 0.000 0.893 6 S CB -0.129 63.115 63.200 0.074 0.000 1.125 6 S HN 0.371 nan 8.310 nan 0.000 0.464 7 F N 3.361 123.312 119.950 0.002 0.000 2.234 7 F HA 0.157 4.684 4.527 -0.000 0.000 0.299 7 F C 2.233 178.035 175.800 0.003 0.000 1.087 7 F CA 1.819 59.820 58.000 0.003 0.000 1.340 7 F CB -0.409 38.593 39.000 0.002 0.000 1.031 7 F HN 0.755 nan 8.300 nan 0.000 0.500 8 R N 0.477 121.013 120.500 0.059 0.000 2.105 8 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 8 R C 2.321 178.595 176.300 -0.043 0.000 1.135 8 R CA 1.895 57.958 56.100 -0.061 0.000 0.967 8 R CB -0.390 29.896 30.300 -0.023 0.000 0.861 8 R HN 0.350 nan 8.270 nan 0.000 0.442 9 I N 0.626 121.205 120.570 0.015 0.000 2.226 9 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 9 I C 2.566 178.693 176.117 0.017 0.000 1.100 9 I CA 1.283 62.593 61.300 0.017 0.000 1.374 9 I CB -0.332 37.688 38.000 0.033 0.000 1.057 9 I HN 0.214 nan 8.210 nan 0.000 0.413 10 K N 1.005 121.435 120.400 0.050 0.000 2.097 10 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 10 K C 2.151 178.747 176.600 -0.007 0.000 1.049 10 K CA 1.436 57.761 56.287 0.064 0.000 0.933 10 K CB 0.020 32.634 32.500 0.189 0.000 0.717 10 K HN 0.377 nan 8.250 nan 0.000 0.442 11 Q N 0.459 120.193 119.800 -0.110 0.000 2.124 11 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 11 Q C 1.954 177.898 176.000 -0.092 0.000 0.977 11 Q CA 1.815 57.515 55.803 -0.172 0.000 0.850 11 Q CB -0.064 28.494 28.738 -0.301 0.000 0.901 11 Q HN 0.379 nan 8.270 nan 0.000 0.429 12 K N -0.279 120.083 120.400 -0.063 0.000 2.296 12 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 12 K C 1.758 178.346 176.600 -0.020 0.000 1.048 12 K CA 0.729 56.993 56.287 -0.039 0.000 0.966 12 K CB 0.116 32.598 32.500 -0.030 0.000 0.754 12 K HN 0.102 nan 8.250 nan 0.000 0.466 13 M N 1.154 120.747 119.600 -0.011 0.000 2.288 13 M HA 0.082 4.562 4.480 -0.000 0.000 0.266 13 M C 2.389 178.691 176.300 0.003 0.000 1.072 13 M CA 1.225 56.527 55.300 0.002 0.000 1.132 13 M CB -0.768 31.839 32.600 0.013 0.000 1.386 13 M HN 0.338 nan 8.290 nan 0.000 0.432 14 A N 0.368 123.185 122.820 -0.004 0.000 1.930 14 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 14 A C 2.340 179.921 177.584 -0.006 0.000 1.175 14 A CA 1.780 53.816 52.037 -0.002 0.000 0.627 14 A CB -0.557 18.438 19.000 -0.009 0.000 0.815 14 A HN 0.470 nan 8.150 nan 0.000 0.443 15 K N -0.298 120.092 120.400 -0.017 0.000 2.097 15 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 15 K C 2.105 178.703 176.600 -0.003 0.000 1.050 15 K CA 1.083 57.361 56.287 -0.014 0.000 0.938 15 K CB -0.296 32.191 32.500 -0.021 0.000 0.718 15 K HN 0.357 nan 8.250 nan 0.000 0.442 16 A N 1.477 124.297 122.820 -0.000 0.000 1.972 16 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 16 A C 2.004 179.597 177.584 0.014 0.000 1.169 16 A CA 1.298 53.339 52.037 0.008 0.000 0.635 16 A CB -0.358 18.647 19.000 0.009 0.000 0.810 16 A HN 0.126 nan 8.150 nan 0.000 0.446 17 K N 0.246 120.655 120.400 0.014 0.000 2.097 17 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 17 K C 2.024 178.635 176.600 0.017 0.000 1.050 17 K CA 1.448 57.747 56.287 0.020 0.000 0.938 17 K CB -0.227 32.285 32.500 0.020 0.000 0.718 17 K HN 0.502 nan 8.250 nan 0.000 0.442 18 K N 0.687 121.093 120.400 0.011 0.000 2.031 18 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 18 K C 1.855 178.460 176.600 0.009 0.000 1.049 18 K CA 1.291 57.583 56.287 0.008 0.000 0.939 18 K CB 0.083 32.584 32.500 0.003 0.000 0.717 18 K HN -0.034 nan 8.250 nan 0.000 0.438 19 Q N 1.550 121.356 119.800 0.010 0.000 2.435 19 Q HA 0.008 4.348 4.340 -0.000 0.000 0.207 19 Q C 0.230 176.242 176.000 0.020 0.000 0.956 19 Q CA 0.132 55.942 55.803 0.012 0.000 0.917 19 Q CB -0.328 28.416 28.738 0.009 0.000 0.997 19 Q HN 0.304 nan 8.270 nan 0.000 0.497 20 N N 1.035 119.750 118.700 0.025 0.000 2.121 20 N HA -0.176 4.564 4.740 -0.000 0.000 0.260 20 N C -0.931 174.596 175.510 0.030 0.000 1.229 20 N CA 0.627 53.699 53.050 0.037 0.000 0.830 20 N CB 0.430 38.941 38.487 0.040 0.000 1.073 20 N HN 0.196 nan 8.380 nan 0.000 0.465 21 R N 3.664 124.193 120.500 0.048 0.000 2.275 21 R HA 0.301 4.641 4.340 -0.000 0.000 0.326 21 R C -2.257 174.019 176.300 -0.040 0.000 0.973 21 R CA -1.405 54.709 56.100 0.023 0.000 0.854 21 R CB 1.086 31.426 30.300 0.066 0.000 1.156 21 R HN 0.546 nan 8.270 nan 0.000 0.487 22 P HA -0.259 nan 4.420 nan 0.000 0.153 22 P C -0.579 176.669 177.300 -0.087 0.000 0.939 22 P CA 0.902 63.875 63.100 -0.211 0.000 0.935 22 P CB 0.092 31.718 31.700 -0.122 0.000 1.317 23 L N 2.360 123.543 121.223 -0.066 0.000 1.301 23 L HA 0.137 4.477 4.340 -0.000 0.000 0.088 23 L C -1.187 175.641 176.870 -0.070 0.000 1.466 23 L CA 0.325 55.077 54.840 -0.145 0.000 1.141 23 L CB -1.351 40.624 42.059 -0.140 0.000 2.338 23 L HN 0.161 nan 8.230 nan 0.000 0.453 24 P HA 0.026 nan 4.420 nan 0.000 0.231 24 P C 0.429 177.562 177.300 -0.277 0.000 1.257 24 P CA 0.622 63.724 63.100 0.004 0.000 0.656 24 P CB 0.286 32.219 31.700 0.389 0.000 0.993 25 Q N -2.680 116.682 119.800 -0.730 0.000 2.093 25 Q HA -0.007 4.333 4.340 -0.000 0.000 0.188 25 Q C 1.524 177.018 176.000 -0.843 0.000 0.697 25 Q CA 0.101 55.540 55.803 -0.607 0.000 0.827 25 Q CB -0.330 28.251 28.738 -0.262 0.000 1.250 25 Q HN 0.522 nan 8.270 nan 0.000 0.413 26 W N 0.783 122.079 121.300 -0.007 0.000 2.584 26 W HA 0.125 4.785 4.660 -0.000 0.000 0.264 26 W C 1.468 177.986 176.519 -0.002 0.000 1.264 26 W CA 0.142 57.484 57.345 -0.005 0.000 1.306 26 W CB -0.554 28.903 29.460 -0.006 0.000 1.110 26 W HN 0.141 nan 8.180 nan 0.000 0.606 27 I N 1.924 121.999 120.570 -0.826 0.000 2.716 27 I HA -0.013 4.157 4.170 -0.000 0.000 0.259 27 I C 2.716 178.678 176.117 -0.259 0.000 1.172 27 I CA 0.991 62.086 61.300 -0.341 0.000 1.478 27 I CB -0.552 37.244 38.000 -0.340 0.000 1.104 27 I HN -0.125 nan 8.210 nan 0.000 0.439 28 R N 0.286 120.578 120.500 -0.347 0.000 2.189 28 R HA -0.041 4.299 4.340 -0.000 0.000 0.223 28 R C 1.872 178.092 176.300 -0.135 0.000 1.092 28 R CA 1.210 57.185 56.100 -0.208 0.000 0.989 28 R CB -0.296 29.874 30.300 -0.217 0.000 0.876 28 R HN 0.429 nan 8.270 nan 0.000 0.457 29 L N -0.100 121.045 121.223 -0.130 0.000 2.093 29 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 29 L C 2.152 179.003 176.870 -0.032 0.000 1.085 29 L CA 0.986 55.789 54.840 -0.062 0.000 0.755 29 L CB -0.257 41.784 42.059 -0.031 0.000 0.904 29 L HN 0.112 nan 8.230 nan 0.000 0.435 30 R N -0.250 120.235 120.500 -0.025 0.000 2.334 30 R HA 0.133 4.473 4.340 -0.000 0.000 0.212 30 R C 0.682 176.978 176.300 -0.006 0.000 0.897 30 R CA 0.324 56.425 56.100 0.001 0.000 1.056 30 R CB -0.002 30.317 30.300 0.033 0.000 1.046 30 R HN 0.398 nan 8.270 nan 0.000 0.513 31 T N -1.357 113.182 114.554 -0.026 0.000 2.948 31 T HA 0.296 4.646 4.350 -0.000 0.000 0.285 31 T C 0.315 175.000 174.700 -0.025 0.000 1.019 31 T CA -0.658 61.428 62.100 -0.023 0.000 1.013 31 T CB 1.456 70.306 68.868 -0.030 0.000 1.117 31 T HN 0.112 nan 8.240 nan 0.000 0.533 32 N N 0.951 119.639 118.700 -0.019 0.000 2.754 32 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 32 N C -0.151 175.346 175.510 -0.021 0.000 1.093 32 N CA 1.078 54.118 53.050 -0.016 0.000 0.699 32 N CB -1.812 36.670 38.487 -0.009 0.000 1.016 32 N HN 0.980 nan 8.380 nan 0.000 0.552 33 N N -1.893 116.790 118.700 -0.028 0.000 2.204 33 N HA 0.009 4.749 4.740 -0.000 0.000 0.219 33 N C -0.294 175.196 175.510 -0.033 0.000 1.151 33 N CA 0.219 53.245 53.050 -0.040 0.000 0.867 33 N CB 0.101 38.554 38.487 -0.058 0.000 1.043 33 N HN 0.205 nan 8.380 nan 0.000 0.516 34 T N -0.096 114.444 114.554 -0.022 0.000 2.367 34 T HA -0.225 4.125 4.350 -0.000 0.000 0.207 34 T C 0.548 175.238 174.700 -0.016 0.000 1.065 34 T CA -0.311 61.778 62.100 -0.017 0.000 1.252 34 T CB -0.568 68.292 68.868 -0.013 0.000 1.023 34 T HN 0.423 nan 8.240 nan 0.000 0.462 35 I N 2.503 123.064 120.570 -0.016 0.000 3.076 35 I HA 0.040 4.210 4.170 -0.000 0.000 0.321 35 I C 0.601 176.715 176.117 -0.004 0.000 1.216 35 I CA 0.666 61.959 61.300 -0.011 0.000 1.460 35 I CB 0.149 38.143 38.000 -0.009 0.000 1.313 35 I HN 0.813 nan 8.210 nan 0.000 0.546 36 R N 5.253 125.760 120.500 0.012 0.000 2.747 36 R HA 0.485 4.825 4.340 -0.000 0.000 0.272 36 R C -1.337 175.024 176.300 0.102 0.000 1.032 36 R CA -0.415 55.701 56.100 0.027 0.000 0.896 36 R CB 0.564 30.876 30.300 0.020 0.000 1.253 36 R HN 0.576 nan 8.270 nan 0.000 0.461 37 Y N 0.000 120.287 120.300 -0.022 0.000 2.660 37 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 37 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 37 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 37 Y HN 0.000 nan 8.280 nan 0.000 0.758