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 2aw4_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 2.055 122.472 120.400 0.027 0.000 2.382 2 K HA 0.145 4.465 4.320 0.000 0.000 0.286 2 K C -0.565 176.064 176.600 0.048 0.000 1.062 2 K CA 0.332 56.641 56.287 0.036 0.000 1.000 2 K CB 0.361 32.870 32.500 0.014 0.000 0.954 2 K HN 0.225 nan 8.250 nan 0.000 0.470 3 R N 2.737 123.305 120.500 0.112 0.000 2.229 3 R HA 0.073 4.413 4.340 0.000 0.000 0.328 3 R C -0.350 176.024 176.300 0.124 0.000 1.009 3 R CA -0.369 55.839 56.100 0.180 0.000 0.864 3 R CB 1.266 31.769 30.300 0.337 0.000 1.085 3 R HN 0.655 nan 8.270 nan 0.000 0.453 4 T N 4.294 118.703 114.554 -0.242 0.000 3.042 4 T HA -0.008 4.342 4.350 0.000 0.000 0.220 4 T C 0.029 174.089 174.700 -1.067 0.000 1.051 4 T CA 0.955 62.734 62.100 -0.535 0.000 2.347 4 T CB -0.690 67.874 68.868 -0.507 0.000 1.061 4 T HN 0.462 nan 8.240 nan 0.000 0.540 5 F N 0.383 120.314 119.950 -0.032 0.000 1.918 5 F HA 0.417 4.944 4.527 0.000 0.000 0.223 5 F C 0.703 176.481 175.800 -0.037 0.000 1.269 5 F CA -0.712 57.266 58.000 -0.037 0.000 1.256 5 F CB -0.426 38.556 39.000 -0.030 0.000 1.985 5 F HN 0.217 nan 8.300 nan 0.000 0.131 6 Q N 2.680 122.607 119.800 0.213 0.000 2.422 6 Q HA -0.099 4.241 4.340 0.000 0.000 0.313 6 Q C -2.750 173.286 176.000 0.061 0.000 1.308 6 Q CA -0.287 55.573 55.803 0.094 0.000 0.841 6 Q CB -0.627 28.141 28.738 0.049 0.000 0.948 6 Q HN 0.225 nan 8.270 nan 0.000 0.307 7 P HA 0.356 nan 4.420 nan 0.000 0.279 7 P C -1.087 176.221 177.300 0.012 0.000 1.252 7 P CA -0.181 62.935 63.100 0.026 0.000 0.811 7 P CB 1.458 33.171 31.700 0.023 0.000 1.035 8 S N -0.634 115.066 115.700 -0.001 0.000 2.486 8 S HA 0.110 4.580 4.470 0.000 0.000 0.184 8 S C 0.628 175.220 174.600 -0.013 0.000 0.774 8 S CA -0.688 57.513 58.200 0.001 0.000 0.995 8 S CB -0.714 62.487 63.200 0.001 0.000 1.427 8 S HN 0.072 nan 8.310 nan 0.000 0.398 9 V N 3.355 123.274 119.914 0.008 0.000 2.233 9 V HA -0.334 3.786 4.120 0.000 0.000 0.256 9 V C 2.594 178.700 176.094 0.019 0.000 1.069 9 V CA 2.683 64.996 62.300 0.022 0.000 1.054 9 V CB -1.080 30.823 31.823 0.134 0.000 0.664 9 V HN 0.853 nan 8.190 nan 0.000 0.453 10 L N -0.437 120.833 121.223 0.078 0.000 2.064 10 L HA -0.266 4.074 4.340 0.000 0.000 0.216 10 L C 2.107 178.998 176.870 0.036 0.000 1.077 10 L CA 1.898 56.794 54.840 0.094 0.000 0.766 10 L CB -0.278 41.821 42.059 0.066 0.000 0.890 10 L HN 0.306 nan 8.230 nan 0.000 0.435 11 K N -0.157 120.236 120.400 -0.011 0.000 3.165 11 K HA 0.033 4.353 4.320 0.000 0.000 0.270 11 K C 0.532 177.074 176.600 -0.096 0.000 1.111 11 K CA 0.032 56.300 56.287 -0.032 0.000 1.216 11 K CB -0.008 32.479 32.500 -0.021 0.000 1.229 11 K HN 0.174 nan 8.250 nan 0.000 0.435 12 R N 0.196 120.559 120.500 -0.228 0.000 2.615 12 R HA 0.081 4.421 4.340 0.000 0.000 0.448 12 R C -0.328 175.535 176.300 -0.729 0.000 1.009 12 R CA 0.081 55.884 56.100 -0.494 0.000 1.111 12 R CB 0.219 30.052 30.300 -0.779 0.000 1.461 12 R HN 0.218 nan 8.270 nan 0.000 0.587 13 N N -0.663 117.940 118.700 -0.161 0.000 2.374 13 N HA 0.094 4.834 4.740 0.000 0.000 0.127 13 N C 1.285 176.845 175.510 0.082 0.000 1.501 13 N CA -0.276 52.867 53.050 0.155 0.000 1.119 13 N CB 0.354 39.099 38.487 0.429 0.000 1.122 13 N HN -0.187 nan 8.380 nan 0.000 0.346 14 R N 0.639 121.194 120.500 0.092 0.000 2.139 14 R HA -0.085 4.255 4.340 0.000 0.000 0.243 14 R C 1.753 178.080 176.300 0.045 0.000 1.145 14 R CA 1.449 57.584 56.100 0.057 0.000 0.976 14 R CB -0.895 29.436 30.300 0.051 0.000 0.866 14 R HN 0.465 nan 8.270 nan 0.000 0.449 15 S N -0.966 114.761 115.700 0.045 0.000 2.428 15 S HA -0.115 4.355 4.470 0.000 0.000 0.230 15 S C 0.034 174.699 174.600 0.107 0.000 1.014 15 S CA 0.870 59.101 58.200 0.051 0.000 0.957 15 S CB -0.048 63.172 63.200 0.032 0.000 0.784 15 S HN 0.625 nan 8.310 nan 0.000 0.499 16 H N -2.352 116.691 119.070 -0.044 0.000 3.020 16 H HA 0.446 5.002 4.556 0.000 0.000 0.303 16 H C 0.274 175.562 175.328 -0.067 0.000 1.332 16 H CA 0.051 56.066 56.048 -0.054 0.000 1.282 16 H CB 0.305 30.020 29.762 -0.078 0.000 1.928 16 H HN 0.297 nan 8.280 nan 0.000 0.519 17 G N 2.271 110.470 108.800 -1.001 0.000 2.578 17 G HA2 -0.192 3.768 3.960 0.000 0.000 0.313 17 G HA3 -0.192 3.768 3.960 0.000 0.000 0.313 17 G C 0.056 174.903 174.900 -0.089 0.000 1.324 17 G CA 0.659 45.398 45.100 -0.602 0.000 0.955 17 G HN 1.217 nan 8.290 nan 0.000 0.541 18 F N -1.764 118.095 119.950 -0.151 0.000 2.183 18 F HA -0.247 4.280 4.527 0.000 0.000 0.318 18 F C 2.102 177.865 175.800 -0.061 0.000 0.130 18 F CA 2.788 60.743 58.000 -0.074 0.000 0.912 18 F CB -1.476 37.496 39.000 -0.047 0.000 4.135 18 F HN 1.139 nan 8.300 nan 0.000 0.137 19 R N 1.059 121.629 120.500 0.118 0.000 2.276 19 R HA 0.596 4.936 4.340 0.000 0.000 0.196 19 R C 1.619 177.939 176.300 0.033 0.000 0.961 19 R CA 1.127 57.238 56.100 0.018 0.000 1.024 19 R CB -0.659 29.610 30.300 -0.051 0.000 0.940 19 R HN 0.531 nan 8.270 nan 0.000 0.480 20 A N 1.795 124.654 122.820 0.065 0.000 2.084 20 A HA -0.151 4.169 4.320 0.000 0.000 0.221 20 A C 1.777 179.373 177.584 0.019 0.000 1.161 20 A CA 1.228 53.290 52.037 0.041 0.000 0.653 20 A CB -0.535 18.494 19.000 0.049 0.000 0.802 20 A HN 0.315 nan 8.150 nan 0.000 0.457 21 R N -1.029 119.478 120.500 0.013 0.000 2.170 21 R HA -0.118 4.222 4.340 0.000 0.000 0.242 21 R C 0.884 177.186 176.300 0.003 0.000 1.145 21 R CA 1.148 57.249 56.100 0.002 0.000 0.984 21 R CB -0.402 29.897 30.300 -0.002 0.000 0.869 21 R HN 0.462 nan 8.270 nan 0.000 0.455 22 M N -0.231 119.372 119.600 0.004 0.000 2.654 22 M HA 0.076 4.556 4.480 0.000 0.000 0.217 22 M C 0.911 177.213 176.300 0.003 0.000 1.183 22 M CA 0.246 55.547 55.300 0.002 0.000 0.991 22 M CB 0.077 32.676 32.600 -0.002 0.000 1.749 22 M HN 0.010 nan 8.290 nan 0.000 0.475 23 A N -0.239 122.584 122.820 0.006 0.000 2.508 23 A HA 0.309 4.629 4.320 0.000 0.000 0.250 23 A C 0.504 178.092 177.584 0.006 0.000 1.208 23 A CA 0.016 52.057 52.037 0.007 0.000 0.960 23 A CB 0.221 19.227 19.000 0.010 0.000 1.099 23 A HN 0.386 nan 8.150 nan 0.000 0.542 24 T N -2.965 111.592 114.554 0.006 0.000 2.982 24 T HA 0.418 4.768 4.350 0.000 0.000 0.321 24 T C 0.297 175.000 174.700 0.005 0.000 1.229 24 T CA -0.665 61.439 62.100 0.006 0.000 1.044 24 T CB 1.652 70.524 68.868 0.007 0.000 1.184 24 T HN 0.050 nan 8.240 nan 0.000 0.477 25 K N 1.886 122.289 120.400 0.004 0.000 2.071 25 K HA -0.267 4.053 4.320 0.000 0.000 0.217 25 K C 2.059 178.661 176.600 0.004 0.000 1.054 25 K CA 2.515 58.804 56.287 0.004 0.000 0.937 25 K CB -0.440 32.063 32.500 0.004 0.000 0.719 25 K HN 0.698 nan 8.250 nan 0.000 0.454 26 N N 0.201 118.904 118.700 0.005 0.000 2.135 26 N HA -0.093 4.647 4.740 0.000 0.000 0.186 26 N C 2.199 177.712 175.510 0.005 0.000 1.027 26 N CA 1.382 54.435 53.050 0.006 0.000 0.849 26 N CB -0.745 37.747 38.487 0.007 0.000 1.002 26 N HN 0.335 nan 8.380 nan 0.000 0.425 27 G N 1.798 110.602 108.800 0.005 0.000 2.529 27 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 27 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 27 G C 1.689 176.590 174.900 0.002 0.000 1.177 27 G CA 0.725 45.827 45.100 0.003 0.000 0.773 27 G HN 0.299 nan 8.290 nan 0.000 0.573 28 R N -0.668 119.833 120.500 0.003 0.000 2.189 28 R HA 0.017 4.357 4.340 0.000 0.000 0.218 28 R C 2.662 178.963 176.300 0.002 0.000 1.074 28 R CA 0.689 56.790 56.100 0.002 0.000 0.991 28 R CB -0.106 30.195 30.300 0.001 0.000 0.883 28 R HN 0.264 nan 8.270 nan 0.000 0.457 29 Q N 0.213 120.015 119.800 0.003 0.000 2.046 29 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 29 Q C 2.101 178.104 176.000 0.004 0.000 0.975 29 Q CA 1.307 57.112 55.803 0.004 0.000 0.836 29 Q CB -0.277 28.463 28.738 0.004 0.000 0.896 29 Q HN 0.181 nan 8.270 nan 0.000 0.428 30 V N 1.443 121.360 119.914 0.005 0.000 2.278 30 V HA -0.315 3.805 4.120 0.000 0.000 0.251 30 V C 2.492 178.589 176.094 0.005 0.000 1.062 30 V CA 1.562 63.866 62.300 0.006 0.000 1.038 30 V CB -0.689 31.136 31.823 0.004 0.000 0.646 30 V HN 0.314 nan 8.190 nan 0.000 0.447 31 L N -0.355 120.870 121.223 0.003 0.000 2.013 31 L HA -0.221 4.119 4.340 0.000 0.000 0.212 31 L C 2.709 179.581 176.870 0.004 0.000 1.073 31 L CA 2.632 57.474 54.840 0.003 0.000 0.753 31 L CB -1.993 40.067 42.059 0.001 0.000 0.890 31 L HN 0.430 nan 8.230 nan 0.000 0.432 32 A N 1.282 124.104 122.820 0.003 0.000 1.834 32 A HA -0.267 4.053 4.320 0.000 0.000 0.216 32 A C 2.291 179.878 177.584 0.004 0.000 1.203 32 A CA 2.195 54.234 52.037 0.003 0.000 0.621 32 A CB -0.727 18.274 19.000 0.003 0.000 0.841 32 A HN 0.525 nan 8.150 nan 0.000 0.446 33 R N -0.359 120.144 120.500 0.005 0.000 2.154 33 R HA -0.180 4.160 4.340 0.000 0.000 0.248 33 R C 2.239 178.543 176.300 0.007 0.000 1.155 33 R CA 1.860 57.963 56.100 0.006 0.000 0.979 33 R CB -0.489 29.815 30.300 0.006 0.000 0.869 33 R HN 0.586 nan 8.270 nan 0.000 0.452 34 R N 0.438 120.943 120.500 0.007 0.000 2.051 34 R HA -0.042 4.298 4.340 0.000 0.000 0.225 34 R C 2.344 178.648 176.300 0.008 0.000 1.155 34 R CA 1.096 57.202 56.100 0.009 0.000 0.945 34 R CB -0.127 30.179 30.300 0.010 0.000 0.840 34 R HN 0.151 nan 8.270 nan 0.000 0.432 35 R N 0.836 121.340 120.500 0.006 0.000 2.107 35 R HA -0.024 4.316 4.340 0.000 0.000 0.223 35 R C 1.976 178.279 176.300 0.005 0.000 1.138 35 R CA 2.247 58.350 56.100 0.005 0.000 0.900 35 R CB -1.185 29.117 30.300 0.004 0.000 0.814 35 R HN 0.343 nan 8.270 nan 0.000 0.437 36 A N 1.555 124.377 122.820 0.004 0.000 1.862 36 A HA -0.208 4.112 4.320 0.000 0.000 0.217 36 A C 0.530 178.116 177.584 0.004 0.000 1.251 36 A CA 1.917 53.956 52.037 0.003 0.000 0.673 36 A CB -1.014 17.987 19.000 0.003 0.000 0.843 36 A HN 0.478 nan 8.150 nan 0.000 0.458 37 K N 0.299 120.702 120.400 0.004 0.000 2.366 37 K HA 0.293 4.613 4.320 0.000 0.000 0.279 37 K C 0.479 177.082 176.600 0.005 0.000 1.098 37 K CA 0.602 56.892 56.287 0.005 0.000 1.087 37 K CB -0.912 31.592 32.500 0.005 0.000 0.901 37 K HN 1.083 nan 8.250 nan 0.000 0.463 38 G N 3.715 112.518 108.800 0.005 0.000 2.540 38 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 38 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 38 G C -0.340 174.564 174.900 0.006 0.000 0.993 38 G CA -0.544 44.559 45.100 0.006 0.000 1.327 38 G HN 0.695 nan 8.290 nan 0.000 0.485 39 R N 0.053 120.556 120.500 0.005 0.000 2.584 39 R HA 0.244 4.584 4.340 0.000 0.000 0.315 39 R C 0.945 177.249 176.300 0.006 0.000 0.863 39 R CA 0.999 57.102 56.100 0.005 0.000 1.139 39 R CB 0.170 30.472 30.300 0.004 0.000 0.880 39 R HN 1.026 nan 8.270 nan 0.000 0.413 40 A N 3.105 125.929 122.820 0.007 0.000 2.324 40 A HA 0.346 4.666 4.320 0.000 0.000 0.330 40 A C 0.654 178.243 177.584 0.008 0.000 1.165 40 A CA -0.793 51.250 52.037 0.009 0.000 0.813 40 A CB 1.410 20.417 19.000 0.011 0.000 1.197 40 A HN 0.646 nan 8.150 nan 0.000 0.484 41 R N 0.276 120.781 120.500 0.009 0.000 2.115 41 R HA 0.124 4.464 4.340 0.000 0.000 0.226 41 R C 0.817 177.124 176.300 0.011 0.000 1.100 41 R CA 1.012 57.117 56.100 0.009 0.000 0.980 41 R CB -1.136 29.169 30.300 0.009 0.000 0.875 41 R HN 1.184 nan 8.270 nan 0.000 0.445 42 L N -1.950 119.282 121.223 0.014 0.000 1.641 42 L HA -0.352 3.988 4.340 0.000 0.000 0.351 42 L C 0.528 177.411 176.870 0.021 0.000 1.082 42 L CA 1.932 56.783 54.840 0.018 0.000 1.226 42 L CB -1.139 40.928 42.059 0.015 0.000 0.561 42 L HN 0.360 nan 8.230 nan 0.000 0.249 43 T N -2.448 112.123 114.554 0.029 0.000 3.408 43 T HA 0.155 4.505 4.350 0.000 0.000 0.274 43 T C 1.340 176.075 174.700 0.057 0.000 0.839 43 T CA 1.406 63.528 62.100 0.036 0.000 0.881 43 T CB -1.114 67.778 68.868 0.039 0.000 1.210 43 T HN 2.230 nan 8.240 nan 0.000 0.644 44 V N 1.606 121.561 119.914 0.068 0.000 0.939 44 V HA -0.327 3.793 4.120 0.000 0.000 0.100 44 V C 0.962 177.177 176.094 0.201 0.000 0.869 44 V CA 2.070 64.436 62.300 0.111 0.000 2.988 44 V CB -2.409 29.468 31.823 0.089 0.000 0.411 44 V HN 0.747 nan 8.190 nan 0.000 0.228 45 S N 2.663 118.474 115.700 0.185 0.000 2.562 45 S HA 0.504 4.974 4.470 0.000 0.000 0.281 45 S C -0.109 174.545 174.600 0.090 0.000 1.333 45 S CA 0.184 58.468 58.200 0.140 0.000 1.052 45 S CB 1.201 64.213 63.200 -0.312 0.000 0.884 45 S HN 0.875 nan 8.310 nan 0.000 0.506 46 K N 0.000 120.492 120.400 0.153 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.342 56.287 0.091 0.000 0.838 46 K CB 0.000 32.570 32.500 0.117 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543