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 3bbx_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 0.333 56.641 56.287 0.036 0.000 1.000 2 K CB 0.361 32.869 32.500 0.014 0.000 0.954 2 K HN 0.225 nan 8.250 nan 0.000 0.470 3 R N 2.734 123.302 120.500 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 0.123 0.000 1.009 3 R CA -0.369 55.839 56.100 0.180 0.000 0.864 3 R CB 1.268 31.771 30.300 0.337 0.000 1.085 3 R HN 0.655 nan 8.270 nan 0.000 0.453 4 T N 4.291 118.700 114.554 -0.243 0.000 3.042 4 T HA -0.007 4.343 4.350 -0.000 0.000 0.220 4 T C 0.028 174.088 174.700 -1.068 0.000 1.051 4 T CA 0.954 62.733 62.100 -0.536 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 0.702 176.480 175.800 -0.037 0.000 1.269 5 F CA -0.711 57.267 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 2.678 122.605 119.800 0.213 0.000 2.422 6 Q HA -0.099 4.241 4.340 -0.000 0.000 0.313 6 Q C -2.751 173.285 176.000 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 0.357 nan 4.420 nan 0.000 0.279 7 P C -1.088 176.219 177.300 0.012 0.000 1.252 7 P CA -0.183 62.933 63.100 0.026 0.000 0.811 7 P CB 1.460 33.174 31.700 0.023 0.000 1.035 8 S N -0.633 115.066 115.700 -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 -0.689 57.512 58.200 0.001 0.000 0.995 8 S CB -0.709 62.492 63.200 0.001 0.000 1.427 8 S HN 0.071 nan 8.310 nan 0.000 0.398 9 V N 3.362 123.281 119.914 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 2.682 64.995 62.300 0.022 0.000 1.054 9 V CB -1.079 30.825 31.823 0.134 0.000 0.664 9 V HN 0.854 nan 8.190 nan 0.000 0.453 10 L N -0.436 120.834 121.223 0.078 0.000 2.064 10 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 10 L C 2.106 178.997 176.870 0.036 0.000 1.077 10 L CA 1.897 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 0.305 nan 8.230 nan 0.000 0.435 11 K N -0.156 120.238 120.400 -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 0.194 120.557 120.500 -0.229 0.000 2.615 12 R HA 0.081 4.421 4.340 -0.000 0.000 0.448 12 R C -0.324 175.538 176.300 -0.729 0.000 1.009 12 R CA 0.081 55.884 56.100 -0.495 0.000 1.111 12 R CB 0.220 30.053 30.300 -0.779 0.000 1.461 12 R HN 0.219 nan 8.270 nan 0.000 0.587 13 N N -0.658 117.945 118.700 -0.162 0.000 2.374 13 N HA 0.094 4.834 4.740 -0.000 0.000 0.127 13 N C 1.287 176.846 175.510 0.082 0.000 1.501 13 N CA -0.274 52.869 53.050 0.155 0.000 1.119 13 N CB 0.353 39.098 38.487 0.429 0.000 1.122 13 N HN -0.188 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 1.754 178.080 176.300 0.045 0.000 1.145 14 R CA 1.446 57.581 56.100 0.057 0.000 0.976 14 R CB -0.894 29.437 30.300 0.051 0.000 0.866 14 R HN 0.465 nan 8.270 nan 0.000 0.449 15 S N -0.968 114.759 115.700 0.045 0.000 2.428 15 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 15 S C 0.034 174.698 174.600 0.107 0.000 1.014 15 S CA 0.870 59.100 58.200 0.051 0.000 0.957 15 S CB -0.047 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 -2.352 116.692 119.070 -0.044 0.000 3.020 16 H HA 0.446 5.002 4.556 -0.000 0.000 0.303 16 H C 0.273 175.560 175.328 -0.068 0.000 1.332 16 H CA 0.052 56.067 56.048 -0.054 0.000 1.282 16 H CB 0.305 30.021 29.762 -0.078 0.000 1.928 16 H HN 0.298 nan 8.280 nan 0.000 0.519 17 G N 2.271 110.470 108.800 -1.002 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 0.056 174.902 174.900 -0.090 0.000 1.324 17 G CA 0.657 45.394 45.100 -0.604 0.000 0.955 17 G HN 1.217 nan 8.290 nan 0.000 0.541 18 F N -1.759 118.100 119.950 -0.151 0.000 2.183 18 F HA -0.247 4.280 4.527 -0.000 0.000 0.318 18 F C 2.102 177.866 175.800 -0.062 0.000 0.130 18 F CA 2.791 60.747 58.000 -0.074 0.000 0.912 18 F CB -1.474 37.498 39.000 -0.047 0.000 4.135 18 F HN 1.140 nan 8.300 nan 0.000 0.137 19 R N 1.057 121.628 120.500 0.118 0.000 2.276 19 R HA 0.596 4.936 4.340 -0.000 0.000 0.196 19 R C 1.618 177.938 176.300 0.033 0.000 0.961 19 R CA 1.127 57.238 56.100 0.019 0.000 1.024 19 R CB -0.660 29.610 30.300 -0.050 0.000 0.940 19 R HN 0.531 nan 8.270 nan 0.000 0.480 20 A N 1.794 124.653 122.820 0.065 0.000 2.084 20 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 20 A C 1.776 179.371 177.584 0.019 0.000 1.161 20 A CA 1.226 53.288 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 -1.028 119.480 120.500 0.013 0.000 2.170 21 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 21 R C 0.885 177.187 176.300 0.003 0.000 1.145 21 R CA 1.153 57.254 56.100 0.002 0.000 0.984 21 R CB -0.403 29.896 30.300 -0.002 0.000 0.869 21 R HN 0.462 nan 8.270 nan 0.000 0.455 22 M N -0.229 119.374 119.600 0.004 0.000 2.654 22 M HA 0.076 4.556 4.480 -0.000 0.000 0.217 22 M C 0.912 177.214 176.300 0.003 0.000 1.183 22 M CA 0.246 55.547 55.300 0.002 0.000 0.991 22 M CB 0.075 32.674 32.600 -0.002 0.000 1.749 22 M HN 0.011 nan 8.290 nan 0.000 0.475 23 A N -0.239 122.585 122.820 0.006 0.000 2.508 23 A HA 0.309 4.629 4.320 -0.000 0.000 0.250 23 A C 0.505 178.093 177.584 0.006 0.000 1.208 23 A CA 0.017 52.058 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 0.387 nan 8.150 nan 0.000 0.542 24 T N -2.970 111.588 114.554 0.006 0.000 2.982 24 T HA 0.418 4.768 4.350 -0.000 0.000 0.321 24 T C 0.296 174.999 174.700 0.005 0.000 1.229 24 T CA -0.665 61.438 62.100 0.006 0.000 1.044 24 T CB 1.651 70.523 68.868 0.007 0.000 1.184 24 T HN 0.049 nan 8.240 nan 0.000 0.477 25 K N 1.883 122.286 120.400 0.004 0.000 2.071 25 K HA -0.266 4.054 4.320 -0.000 0.000 0.217 25 K C 2.060 178.662 176.600 0.004 0.000 1.054 25 K CA 2.513 58.802 56.287 0.004 0.000 0.937 25 K CB -0.439 32.063 32.500 0.004 0.000 0.719 25 K HN 0.697 nan 8.250 nan 0.000 0.454 26 N N 0.202 118.905 118.700 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 1.384 54.437 53.050 0.006 0.000 0.849 26 N CB -0.746 37.746 38.487 0.007 0.000 1.002 26 N HN 0.335 nan 8.380 nan 0.000 0.425 27 G N 1.796 110.600 108.800 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 1.690 176.591 174.900 0.002 0.000 1.177 27 G CA 0.724 45.826 45.100 0.003 0.000 0.773 27 G HN 0.299 nan 8.290 nan 0.000 0.573 28 R N -0.671 119.830 120.500 0.003 0.000 2.189 28 R HA 0.017 4.356 4.340 -0.000 0.000 0.218 28 R C 2.663 178.964 176.300 0.002 0.000 1.074 28 R CA 0.696 56.797 56.100 0.002 0.000 0.991 28 R CB -0.107 30.194 30.300 0.001 0.000 0.883 28 R HN 0.264 nan 8.270 nan 0.000 0.457 29 Q N 0.215 120.016 119.800 0.003 0.000 2.046 29 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 29 Q C 2.102 178.105 176.000 0.004 0.000 0.975 29 Q CA 1.310 57.115 55.803 0.004 0.000 0.836 29 Q CB -0.280 28.461 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 1.565 63.869 62.300 0.006 0.000 1.038 30 V CB -0.689 31.137 31.823 0.004 0.000 0.646 30 V HN 0.315 nan 8.190 nan 0.000 0.447 31 L N -0.361 120.864 121.223 0.003 0.000 2.013 31 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 31 L C 2.708 179.580 176.870 0.004 0.000 1.073 31 L CA 2.627 57.469 54.840 0.003 0.000 0.753 31 L CB -1.991 40.069 42.059 0.001 0.000 0.890 31 L HN 0.430 nan 8.230 nan 0.000 0.432 32 A N 1.284 124.106 122.820 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 2.189 54.228 52.037 0.003 0.000 0.621 32 A CB -0.726 18.276 19.000 0.003 0.000 0.841 32 A HN 0.524 nan 8.150 nan 0.000 0.446 33 R N -0.357 120.146 120.500 0.005 0.000 2.154 33 R HA -0.179 4.161 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 1.858 57.962 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 0.442 120.946 120.500 0.007 0.000 2.051 34 R HA -0.043 4.297 4.340 -0.000 0.000 0.225 34 R C 2.343 178.648 176.300 0.008 0.000 1.155 34 R CA 1.100 57.205 56.100 0.009 0.000 0.945 34 R CB -0.127 30.178 30.300 0.010 0.000 0.840 34 R HN 0.151 nan 8.270 nan 0.000 0.432 35 R N 0.835 121.339 120.500 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 -1.186 29.116 30.300 0.004 0.000 0.814 35 R HN 0.344 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 -0.209 4.111 4.320 -0.000 0.000 0.217 36 A C 0.530 178.117 177.584 0.004 0.000 1.251 36 A CA 1.921 53.960 52.037 0.003 0.000 0.673 36 A CB -1.017 17.985 19.000 0.003 0.000 0.843 36 A HN 0.478 nan 8.150 nan 0.000 0.458 37 K N 0.298 120.701 120.400 0.004 0.000 2.366 37 K HA 0.294 4.614 4.320 -0.000 0.000 0.279 37 K C 0.479 177.083 176.600 0.005 0.000 1.098 37 K CA 0.602 56.892 56.287 0.005 0.000 1.087 37 K CB -0.909 31.594 32.500 0.005 0.000 0.901 37 K HN 1.083 nan 8.250 nan 0.000 0.463 38 G N 3.717 112.520 108.800 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 -0.543 44.561 45.100 0.006 0.000 1.327 38 G HN 0.695 nan 8.290 nan 0.000 0.485 39 R N 0.055 120.558 120.500 0.005 0.000 2.584 39 R HA 0.245 4.585 4.340 -0.000 0.000 0.315 39 R C 0.945 177.248 176.300 0.006 0.000 0.863 39 R CA 0.998 57.101 56.100 0.005 0.000 1.139 39 R CB 0.171 30.473 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 -0.792 51.250 52.037 0.009 0.000 0.813 40 A CB 1.410 20.416 19.000 0.011 0.000 1.197 40 A HN 0.647 nan 8.150 nan 0.000 0.484 41 R N 0.274 120.779 120.500 0.009 0.000 2.115 41 R HA 0.124 4.464 4.340 -0.000 0.000 0.226 41 R C 0.816 177.122 176.300 0.011 0.000 1.100 41 R CA 1.014 57.119 56.100 0.009 0.000 0.980 41 R CB -1.136 29.170 30.300 0.009 0.000 0.875 41 R HN 1.184 nan 8.270 nan 0.000 0.445 42 L N -1.955 119.277 121.223 0.014 0.000 1.641 42 L HA -0.351 3.989 4.340 -0.000 0.000 0.351 42 L C 0.527 177.410 176.870 0.021 0.000 1.082 42 L CA 1.930 56.781 54.840 0.018 0.000 1.226 42 L CB -1.138 40.929 42.059 0.015 0.000 0.561 42 L HN 0.360 nan 8.230 nan 0.000 0.249 43 T N -2.440 112.131 114.554 0.029 0.000 3.408 43 T HA 0.155 4.505 4.350 -0.000 0.000 0.274 43 T C 1.340 176.074 174.700 0.057 0.000 0.839 43 T CA 1.407 63.529 62.100 0.036 0.000 0.881 43 T CB -1.112 67.779 68.868 0.039 0.000 1.210 43 T HN 2.230 nan 8.240 nan 0.000 0.644 44 V N 1.602 121.557 119.914 0.068 0.000 0.939 44 V HA -0.327 3.793 4.120 -0.000 0.000 0.100 44 V C 0.961 177.175 176.094 0.201 0.000 0.869 44 V CA 2.069 64.435 62.300 0.111 0.000 2.988 44 V CB -2.408 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 0.181 58.465 58.200 0.139 0.000 1.052 45 S CB 1.202 64.215 63.200 -0.312 0.000 0.884 45 S HN 0.874 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 56.341 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