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 2ba3_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDSAVRKKSE VRQKTVVRTL RFSPVEDETI RKKAEDSGLT VSAYIRNAAL DATA SEQUENCE N 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 S HA 0.000 4.470 4.470 0.001 0.000 0.327 1 S C 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 D N 1.011 121.411 120.400 0.001 0.000 2.851 2 D HA 0.394 5.034 4.640 0.001 0.000 0.339 2 D C -1.877 174.423 176.300 0.001 0.000 1.347 2 D CA 0.048 54.048 54.000 0.001 0.000 0.888 2 D CB 1.738 42.538 40.800 0.001 0.000 1.431 2 D HN -0.011 8.359 8.370 0.001 0.000 0.509 3 S N -1.617 114.083 115.700 0.000 0.000 2.547 3 S HA 0.149 4.619 4.470 0.000 0.000 0.270 3 S C 0.521 175.121 174.600 0.000 0.000 1.150 3 S CA -0.348 57.853 58.200 0.000 0.000 0.850 3 S CB 2.085 65.285 63.200 0.000 0.000 1.118 3 S HN -0.112 8.199 8.310 0.001 0.000 0.461 4 A N 2.232 125.052 122.820 0.000 0.000 1.948 4 A HA -0.120 4.200 4.320 0.000 0.000 0.220 4 A C 0.480 178.064 177.584 0.000 0.000 1.177 4 A CA 2.626 54.663 52.037 0.000 0.000 0.636 4 A CB -0.244 18.756 19.000 0.000 0.000 0.815 4 A HN 0.373 8.524 8.150 0.000 0.000 0.449 5 V N -4.351 115.564 119.914 0.000 0.000 3.621 5 V HA 0.102 4.222 4.120 0.000 0.000 0.285 5 V C -1.355 174.739 176.094 0.000 0.000 1.346 5 V CA 0.109 62.409 62.300 0.000 0.000 1.104 5 V CB 0.097 31.920 31.823 0.000 0.000 0.913 5 V HN -0.265 7.914 8.190 0.000 0.011 0.432 6 R N 0.837 121.338 120.500 0.001 0.000 2.681 6 R HA 0.282 4.623 4.340 0.001 0.000 0.277 6 R C -2.099 174.201 176.300 0.001 0.000 1.563 6 R CA -0.784 55.317 56.100 0.001 0.000 1.673 6 R CB -0.251 30.049 30.300 0.001 0.000 1.258 6 R HN -0.510 7.565 8.270 0.000 0.195 0.650 7 K N 1.341 121.741 120.400 0.001 0.000 2.827 7 K HA 0.164 4.485 4.320 0.001 0.000 0.186 7 K C -0.826 175.775 176.600 0.001 0.000 1.093 7 K CA -0.263 56.025 56.287 0.001 0.000 0.993 7 K CB -0.204 32.296 32.500 0.001 0.000 1.199 7 K HN -0.202 8.049 8.250 0.001 0.000 0.598 8 K N 2.514 122.915 120.400 0.001 0.000 2.483 8 K HA 0.146 4.467 4.320 0.001 0.000 0.206 8 K C 1.049 177.650 176.600 0.001 0.000 1.086 8 K CA 0.031 56.319 56.287 0.001 0.000 1.052 8 K CB 0.716 33.217 32.500 0.001 0.000 0.904 8 K HN 0.160 8.410 8.250 0.001 0.000 0.557 9 S N 0.763 116.464 115.700 0.001 0.000 2.344 9 S HA -0.219 4.252 4.470 0.001 0.000 0.217 9 S C 0.777 175.377 174.600 0.002 0.000 1.033 9 S CA 1.728 59.928 58.200 0.001 0.000 1.017 9 S CB 0.284 63.485 63.200 0.001 0.000 0.941 9 S HN -0.173 8.137 8.310 0.001 0.000 0.430 10 E N 0.254 120.455 120.200 0.001 0.000 2.829 10 E HA 0.115 4.466 4.350 0.002 0.000 0.350 10 E C -0.710 175.891 176.600 0.001 0.000 1.119 10 E CA -0.089 56.312 56.400 0.002 0.000 0.764 10 E CB 0.324 30.025 29.700 0.002 0.000 1.576 10 E HN -0.278 8.083 8.360 0.001 0.000 0.379 11 V N 3.015 122.930 119.914 0.001 0.000 2.223 11 V HA -0.274 3.847 4.120 0.001 0.000 0.244 11 V C 0.513 176.608 176.094 0.001 0.000 1.045 11 V CA 1.903 64.204 62.300 0.001 0.000 1.000 11 V CB 0.166 31.989 31.823 0.001 0.000 0.635 11 V HN 0.230 8.421 8.190 0.002 0.000 0.445 12 R N -2.040 118.461 120.500 0.002 0.000 2.728 12 R HA 0.066 4.407 4.340 0.002 0.000 0.259 12 R C -1.550 174.751 176.300 0.002 0.000 1.057 12 R CA -0.382 55.719 56.100 0.002 0.000 0.908 12 R CB 1.272 31.573 30.300 0.001 0.000 1.259 12 R HN -0.575 7.696 8.270 0.002 0.000 0.472 13 Q N 4.471 124.273 119.800 0.003 0.000 2.431 13 Q HA 0.009 4.351 4.340 0.003 0.000 0.234 13 Q C 0.560 176.562 176.000 0.003 0.000 1.203 13 Q CA -0.385 55.420 55.803 0.003 0.000 0.902 13 Q CB -1.371 27.369 28.738 0.004 0.000 1.455 13 Q HN 0.415 8.687 8.270 0.002 0.000 0.515 14 K N 1.772 122.174 120.400 0.003 0.000 2.148 14 K HA -0.149 4.173 4.320 0.003 0.000 0.204 14 K C 0.191 176.793 176.600 0.004 0.000 1.050 14 K CA 0.979 57.268 56.287 0.003 0.000 0.942 14 K CB -0.088 32.414 32.500 0.003 0.000 0.724 14 K HN -0.063 8.189 8.250 0.003 0.000 0.446 15 T N -0.571 113.986 114.554 0.005 0.000 2.898 15 T HA -0.059 4.295 4.350 0.007 0.000 0.301 15 T C -0.568 174.136 174.700 0.007 0.000 1.049 15 T CA 0.566 62.670 62.100 0.007 0.000 1.095 15 T CB 0.808 69.681 68.868 0.008 0.000 0.976 15 T HN -0.514 7.716 8.240 0.005 0.012 0.539 16 V N 5.605 125.524 119.914 0.009 0.000 2.713 16 V HA 0.073 4.198 4.120 0.008 0.000 0.307 16 V C -0.773 175.329 176.094 0.013 0.000 1.052 16 V CA 0.051 62.357 62.300 0.010 0.000 0.967 16 V CB 0.955 32.784 31.823 0.010 0.000 1.019 16 V HN -0.081 8.115 8.190 0.010 0.000 0.459 17 V N 4.356 124.278 119.914 0.013 0.000 2.610 17 V HA 0.341 4.473 4.120 0.019 0.000 0.298 17 V C -1.805 174.298 176.094 0.014 0.000 1.067 17 V CA 0.128 62.437 62.300 0.015 0.000 0.894 17 V CB 0.876 32.707 31.823 0.013 0.000 1.015 17 V HN 0.120 8.316 8.190 0.010 0.000 0.432 18 R N 5.765 126.276 120.500 0.019 0.000 2.734 18 R HA 0.400 4.747 4.340 0.010 0.000 0.271 18 R C -1.385 174.928 176.300 0.023 0.000 1.021 18 R CA -0.677 55.432 56.100 0.015 0.000 0.893 18 R CB 2.549 32.854 30.300 0.008 0.000 1.244 18 R HN 0.233 8.519 8.270 0.026 0.000 0.464 19 T N 3.604 118.166 114.554 0.014 0.000 2.738 19 T HA 0.142 4.516 4.350 0.038 0.000 0.298 19 T C -0.929 173.773 174.700 0.003 0.000 0.962 19 T CA -0.134 61.978 62.100 0.020 0.000 0.972 19 T CB 0.377 69.252 68.868 0.012 0.000 0.928 19 T HN 0.118 8.361 8.240 0.005 0.000 0.474 20 L N 5.599 126.839 121.223 0.029 0.000 2.277 20 L HA 0.164 4.427 4.340 -0.128 0.000 0.284 20 L C -0.730 176.099 176.870 -0.067 0.000 1.028 20 L CA -0.785 54.023 54.840 -0.052 0.000 0.835 20 L CB 0.726 42.801 42.059 0.027 0.000 1.215 20 L HN 0.297 8.576 8.230 0.083 0.000 0.425 21 R N 3.502 123.887 120.500 -0.191 0.000 2.500 21 R HA 0.162 4.552 4.340 0.084 0.000 0.275 21 R C -1.015 175.072 176.300 -0.355 0.000 1.051 21 R CA -0.228 55.809 56.100 -0.106 0.000 1.088 21 R CB 1.060 31.323 30.300 -0.061 0.000 1.063 21 R HN 0.206 8.343 8.270 -0.222 0.000 0.511 22 F N -0.929 119.027 119.950 0.010 0.000 2.591 22 F HA 0.174 4.708 4.527 0.012 0.000 0.309 22 F C -0.335 175.469 175.800 0.006 0.000 1.098 22 F CA -1.145 56.862 58.000 0.010 0.000 0.937 22 F CB 3.405 42.413 39.000 0.013 0.000 1.250 22 F HN 0.054 8.495 8.300 0.235 0.000 0.447 23 S N 3.845 119.648 115.700 0.170 0.000 2.608 23 S HA 0.279 4.794 4.470 0.074 0.000 0.261 23 S C -0.066 174.592 174.600 0.096 0.000 1.314 23 S CA -1.316 56.943 58.200 0.098 0.000 0.992 23 S CB 0.055 63.293 63.200 0.064 0.000 0.935 23 S HN 0.292 8.706 8.310 0.173 0.000 0.564 24 P HA -0.079 4.364 4.420 0.038 0.000 0.219 24 P C 0.917 178.234 177.300 0.028 0.000 1.150 24 P CA 2.199 65.321 63.100 0.038 0.000 0.814 24 P CB -0.178 31.537 31.700 0.024 0.000 0.787 25 V N 0.567 120.500 119.914 0.032 0.000 2.261 25 V HA -0.274 3.853 4.120 0.012 0.000 0.246 25 V C 2.219 178.330 176.094 0.027 0.000 1.047 25 V CA 4.029 66.343 62.300 0.023 0.000 1.015 25 V CB -0.509 31.329 31.823 0.025 0.000 0.642 25 V HN -0.101 8.094 8.190 0.037 0.017 0.446 26 E N -1.196 119.040 120.200 0.060 0.000 2.077 26 E HA -0.308 4.079 4.350 0.061 0.000 0.193 26 E C 2.376 178.995 176.600 0.031 0.000 0.989 26 E CA 3.699 60.149 56.400 0.083 0.000 0.800 26 E CB -0.694 29.119 29.700 0.188 0.000 0.746 26 E HN 0.163 8.567 8.360 0.073 0.000 0.452 27 D N -0.722 119.697 120.400 0.031 0.000 2.104 27 D HA -0.323 4.230 4.640 -0.145 0.000 0.194 27 D C 2.067 178.318 176.300 -0.081 0.000 0.994 27 D CA 3.467 57.437 54.000 -0.051 0.000 0.830 27 D CB 0.118 40.918 40.800 0.001 0.000 0.959 27 D HN 0.076 8.388 8.370 0.079 0.106 0.452 28 E N -1.186 118.985 120.200 -0.048 0.000 2.051 28 E HA -0.332 3.981 4.350 -0.063 0.000 0.192 28 E C 2.377 178.927 176.600 -0.082 0.000 0.991 28 E CA 3.236 59.602 56.400 -0.057 0.000 0.799 28 E CB 0.032 29.713 29.700 -0.032 0.000 0.748 28 E HN -0.308 8.040 8.360 -0.020 0.000 0.449 29 T N 2.532 117.042 114.554 -0.074 0.000 2.708 29 T HA -0.314 3.982 4.350 -0.090 0.000 0.266 29 T C 2.198 176.787 174.700 -0.185 0.000 1.037 29 T CA 5.051 67.094 62.100 -0.095 0.000 1.146 29 T CB -0.235 68.603 68.868 -0.049 0.000 0.865 29 T HN -0.499 7.714 8.240 -0.046 0.000 0.435 30 I N 1.134 121.579 120.570 -0.210 0.000 2.286 30 I HA -0.503 3.351 4.170 -0.526 0.000 0.248 30 I C 1.453 177.351 176.117 -0.364 0.000 1.115 30 I CA 4.121 65.206 61.300 -0.358 0.000 1.392 30 I CB -0.368 37.451 38.000 -0.302 0.000 1.065 30 I HN 0.527 8.542 8.210 -0.143 0.109 0.418 31 R N -0.315 120.043 120.500 -0.236 0.000 2.096 31 R HA -0.435 3.793 4.340 -0.186 0.000 0.235 31 R C 1.983 178.177 176.300 -0.178 0.000 1.127 31 R CA 3.799 59.789 56.100 -0.183 0.000 0.968 31 R CB -0.285 29.940 30.300 -0.124 0.000 0.861 31 R HN 0.291 8.251 8.270 -0.194 0.193 0.440 32 K N -0.464 119.833 120.400 -0.172 0.000 2.031 32 K HA -0.209 4.046 4.320 -0.109 0.000 0.205 32 K C 2.666 179.159 176.600 -0.179 0.000 1.049 32 K CA 2.914 59.116 56.287 -0.141 0.000 0.939 32 K CB -0.442 31.995 32.500 -0.106 0.000 0.717 32 K HN -0.101 7.943 8.250 -0.170 0.104 0.438 33 K N -0.916 119.312 120.400 -0.286 0.000 2.025 33 K HA -0.242 3.976 4.320 -0.170 0.000 0.207 33 K C 2.075 178.470 176.600 -0.340 0.000 1.049 33 K CA 3.060 59.148 56.287 -0.332 0.000 0.933 33 K CB -0.414 31.780 32.500 -0.511 0.000 0.714 33 K HN 0.181 8.234 8.250 -0.329 0.000 0.438 34 A N -1.100 121.428 122.820 -0.487 0.000 1.859 34 A HA -0.334 3.954 4.320 -0.053 0.000 0.217 34 A C 1.855 179.388 177.584 -0.084 0.000 1.198 34 A CA 3.573 55.480 52.037 -0.217 0.000 0.629 34 A CB -0.855 18.030 19.000 -0.193 0.000 0.830 34 A HN 0.023 7.781 8.150 -0.653 0.000 0.446 35 E N -1.536 118.603 120.200 -0.101 0.000 2.110 35 E HA -0.308 4.018 4.350 -0.040 0.000 0.193 35 E C 2.112 178.688 176.600 -0.040 0.000 0.988 35 E CA 2.627 58.992 56.400 -0.058 0.000 0.804 35 E CB -0.048 29.614 29.700 -0.063 0.000 0.745 35 E HN -0.370 7.904 8.360 -0.143 0.000 0.458 36 D N -1.598 118.771 120.400 -0.051 0.000 2.144 36 D HA -0.153 4.473 4.640 -0.023 0.000 0.200 36 D C 1.972 178.270 176.300 -0.005 0.000 0.978 36 D CA 2.321 56.304 54.000 -0.028 0.000 0.833 36 D CB 0.229 41.008 40.800 -0.034 0.000 0.961 36 D HN -0.410 7.912 8.370 -0.081 0.000 0.470 37 S N -1.518 114.188 115.700 0.010 0.000 2.522 37 S HA 0.024 4.519 4.470 0.042 0.000 0.227 37 S C 0.367 174.989 174.600 0.036 0.000 0.986 37 S CA 0.889 59.117 58.200 0.047 0.000 0.929 37 S CB 0.369 63.641 63.200 0.119 0.000 0.769 37 S HN -0.132 8.172 8.310 -0.010 0.000 0.529 38 G N -0.568 108.244 108.800 0.019 0.000 2.160 38 G HA2 -0.319 3.714 3.960 0.003 0.000 0.244 38 G HA3 -0.319 3.649 3.960 0.013 0.000 0.244 38 G C -1.107 173.806 174.900 0.023 0.000 1.022 38 G CA 0.196 45.304 45.100 0.014 0.000 0.741 38 G HN -0.752 7.351 8.290 0.006 0.190 0.508 39 L N -2.455 118.791 121.223 0.037 0.000 2.323 39 L HA 0.493 4.855 4.340 0.036 0.000 0.265 39 L C -0.914 175.978 176.870 0.038 0.000 1.012 39 L CA -2.159 52.711 54.840 0.051 0.000 0.820 39 L CB 2.909 45.028 42.059 0.101 0.000 1.334 39 L HN 0.154 8.302 8.230 0.038 0.104 0.427 40 T N -0.262 114.313 114.554 0.034 0.000 2.904 40 T HA 0.017 4.366 4.350 -0.002 0.000 0.290 40 T C 1.625 176.346 174.700 0.035 0.000 1.018 40 T CA -1.587 60.523 62.100 0.016 0.000 1.075 40 T CB 1.588 70.462 68.868 0.010 0.000 0.986 40 T HN 0.058 8.320 8.240 0.036 0.000 0.523 41 V N 6.671 126.581 119.914 -0.006 0.000 2.317 41 V HA -0.444 3.670 4.120 -0.011 0.000 0.251 41 V C 1.589 177.702 176.094 0.031 0.000 1.065 41 V CA 3.967 66.254 62.300 -0.022 0.000 1.049 41 V CB -0.165 31.592 31.823 -0.110 0.000 0.651 41 V HN 0.616 8.788 8.190 -0.030 0.000 0.450 42 S N 0.289 115.999 115.700 0.017 0.000 2.348 42 S HA -0.384 4.104 4.470 0.029 0.000 0.221 42 S C 1.609 176.235 174.600 0.043 0.000 1.033 42 S CA 3.605 61.823 58.200 0.029 0.000 1.010 42 S CB -0.544 62.669 63.200 0.022 0.000 0.891 42 S HN -0.545 7.762 8.310 0.003 0.004 0.442 43 A N 2.004 124.850 122.820 0.044 0.000 1.902 43 A HA -0.214 4.114 4.320 0.013 0.000 0.217 43 A C 1.860 179.461 177.584 0.028 0.000 1.181 43 A CA 2.547 54.603 52.037 0.031 0.000 0.623 43 A CB -1.101 17.919 19.000 0.033 0.000 0.818 43 A HN -0.562 7.613 8.150 0.041 0.000 0.443 44 Y N -0.201 120.084 120.300 -0.026 0.000 2.097 44 Y HA -0.419 4.120 4.550 -0.018 0.000 0.282 44 Y C 1.446 177.336 175.900 -0.017 0.000 1.152 44 Y CA 3.975 62.059 58.100 -0.027 0.000 1.136 44 Y CB 0.245 38.679 38.460 -0.044 0.000 0.975 44 Y HN -0.002 8.390 8.280 0.187 0.000 0.498 45 I N -1.404 119.217 120.570 0.085 0.000 2.076 45 I HA -0.595 3.614 4.170 0.065 0.000 0.237 45 I C 2.100 178.192 176.117 -0.041 0.000 1.059 45 I CA 3.126 64.456 61.300 0.049 0.000 1.317 45 I CB -1.032 37.037 38.000 0.115 0.000 1.037 45 I HN 0.240 8.560 8.210 0.185 0.000 0.398 46 R N -0.569 119.920 120.500 -0.018 0.000 2.096 46 R HA -0.503 3.832 4.340 -0.007 0.000 0.240 46 R C 2.098 178.354 176.300 -0.073 0.000 1.139 46 R CA 3.616 59.700 56.100 -0.026 0.000 0.952 46 R CB -0.749 29.547 30.300 -0.006 0.000 0.854 46 R HN 0.138 8.413 8.270 0.009 0.000 0.436 47 N N -0.328 118.302 118.700 -0.118 0.000 2.058 47 N HA -0.318 4.366 4.740 -0.093 0.000 0.191 47 N C 2.009 177.403 175.510 -0.192 0.000 1.037 47 N CA 3.106 56.070 53.050 -0.144 0.000 0.848 47 N CB -0.136 38.258 38.487 -0.155 0.000 1.021 47 N HN -0.033 8.281 8.380 -0.110 0.000 0.422 48 A N -1.136 121.483 122.820 -0.334 0.000 1.933 48 A HA -0.172 3.988 4.320 -0.267 0.000 0.218 48 A C 1.701 179.198 177.584 -0.145 0.000 1.175 48 A CA 2.632 54.481 52.037 -0.313 0.000 0.628 48 A CB -0.679 18.007 19.000 -0.523 0.000 0.814 48 A HN 0.190 8.059 8.150 -0.467 0.000 0.444 49 A N -2.729 120.030 122.820 -0.101 0.000 2.067 49 A HA -0.155 4.148 4.320 -0.028 0.000 0.217 49 A C 1.298 178.860 177.584 -0.036 0.000 1.156 49 A CA 1.833 53.846 52.037 -0.041 0.000 0.683 49 A CB 0.213 19.208 19.000 -0.009 0.000 0.808 49 A HN -0.198 7.864 8.150 -0.121 0.015 0.455 50 L N -2.244 118.951 121.223 -0.047 0.000 2.127 50 L HA -0.140 4.186 4.340 -0.024 0.000 0.203 50 L C 1.266 178.115 176.870 -0.035 0.000 1.080 50 L CA 1.259 56.078 54.840 -0.035 0.000 0.768 50 L CB 0.401 42.439 42.059 -0.035 0.000 0.924 50 L HN -0.346 7.707 8.230 -0.067 0.136 0.444 51 N N 0.000 118.671 118.700 -0.048 0.000 1.763 51 N HA 0.000 4.721 4.740 -0.031 0.000 0.220 51 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 51 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 51 N HN 0.000 8.340 8.380 -0.067 0.000 0.667