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 3bbo_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MKVRSSVKKM CEFCKTVKRR GRVYVICSSN PKHKQRQG 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N 2.389 122.821 120.400 0.052 0.000 2.248 2 K HA 0.514 4.835 4.320 0.000 0.000 0.281 2 K C 0.342 176.974 176.600 0.052 0.000 1.054 2 K CA -0.377 55.937 56.287 0.046 0.000 0.903 2 K CB 1.349 33.874 32.500 0.043 0.000 1.077 2 K HN 0.586 8.836 8.250 -0.000 0.000 0.474 3 V N 4.541 124.482 119.914 0.046 0.000 2.246 3 V HA -0.238 3.883 4.120 0.000 0.000 0.237 3 V C 0.536 176.651 176.094 0.035 0.000 1.025 3 V CA 1.238 63.566 62.300 0.046 0.000 0.993 3 V CB -0.902 30.942 31.823 0.036 0.000 0.642 3 V HN 1.064 9.254 8.190 -0.000 0.000 0.466 4 R N -1.230 119.285 120.500 0.024 0.000 3.683 4 R HA -0.168 4.172 4.340 0.000 0.000 0.557 4 R C 0.917 177.222 176.300 0.008 0.000 0.304 4 R CA 0.442 56.551 56.100 0.015 0.000 1.724 4 R CB -1.276 29.035 30.300 0.017 0.000 1.069 4 R HN 0.472 8.742 8.270 -0.000 0.000 0.564 5 S N -0.194 115.507 115.700 0.002 0.000 2.427 5 S HA 0.034 4.504 4.470 0.000 0.000 0.224 5 S C 0.318 174.912 174.600 -0.009 0.000 1.047 5 S CA 0.574 58.771 58.200 -0.004 0.000 0.953 5 S CB 0.488 63.685 63.200 -0.005 0.000 0.824 5 S HN 0.524 8.834 8.310 -0.000 0.000 0.502 6 S N 1.836 117.533 115.700 -0.006 0.000 2.543 6 S HA 0.301 4.771 4.470 0.000 0.000 0.299 6 S C 0.833 175.429 174.600 -0.006 0.000 1.125 6 S CA -0.319 57.876 58.200 -0.009 0.000 1.098 6 S CB 1.335 64.530 63.200 -0.009 0.000 1.063 6 S HN 0.243 8.553 8.310 -0.000 0.000 0.493 7 V N 3.579 123.489 119.914 -0.006 0.000 2.220 7 V HA 0.001 4.121 4.120 0.000 0.000 0.242 7 V C 0.761 176.855 176.094 -0.001 0.000 1.041 7 V CA 1.949 64.251 62.300 0.003 0.000 0.990 7 V CB -0.607 31.218 31.823 0.003 0.000 0.634 7 V HN 1.015 9.205 8.190 -0.000 0.000 0.452 8 K N 0.163 120.560 120.400 -0.006 0.000 7.484 8 K HA -0.192 4.128 4.320 0.000 0.000 0.590 8 K C -0.160 176.433 176.600 -0.011 0.000 2.588 8 K CA 0.939 57.219 56.287 -0.011 0.000 2.018 8 K CB -0.363 32.127 32.500 -0.017 0.000 2.133 8 K HN 0.887 9.137 8.250 -0.000 0.000 0.239 9 K N 3.662 124.053 120.400 -0.014 0.000 2.336 9 K HA 0.061 4.381 4.320 0.000 0.000 0.262 9 K C 0.742 177.308 176.600 -0.057 0.000 0.992 9 K CA -0.442 55.836 56.287 -0.016 0.000 0.927 9 K CB 0.422 32.915 32.500 -0.011 0.000 0.956 9 K HN 0.428 8.678 8.250 -0.000 0.000 0.495 10 M N 0.426 119.969 119.600 -0.094 0.000 2.961 10 M HA 0.103 4.584 4.480 0.000 0.000 0.224 10 M C 1.036 177.208 176.300 -0.214 0.000 1.418 10 M CA 0.194 55.349 55.300 -0.242 0.000 1.341 10 M CB -0.693 31.577 32.600 -0.550 0.000 1.087 10 M HN 0.810 9.100 8.290 -0.000 0.000 0.554 11 C N 0.636 119.854 119.300 -0.137 0.000 2.423 11 C HA 0.351 4.811 4.460 0.000 0.000 0.378 11 C C 1.988 176.949 174.990 -0.048 0.000 1.244 11 C CA -0.276 58.727 59.018 -0.025 0.000 1.978 11 C CB 1.330 29.199 27.740 0.214 0.000 2.252 11 C HN 0.720 8.950 8.230 -0.000 0.000 0.526 12 E N 0.312 120.396 120.200 -0.194 0.000 2.333 12 E HA -0.067 4.283 4.350 0.000 0.000 0.198 12 E C 0.695 177.143 176.600 -0.254 0.000 1.007 12 E CA 1.548 57.780 56.400 -0.281 0.000 0.845 12 E CB -0.350 29.088 29.700 -0.436 0.000 0.766 12 E HN 0.656 9.016 8.360 -0.000 0.000 0.507 13 F N -0.239 119.747 119.950 0.060 0.000 2.695 13 F HA 0.173 4.700 4.527 0.000 0.000 0.301 13 F C 0.051 175.891 175.800 0.066 0.000 1.182 13 F CA -0.363 57.673 58.000 0.059 0.000 1.412 13 F CB -0.461 38.577 39.000 0.064 0.000 1.056 13 F HN -0.088 8.212 8.300 -0.000 0.000 0.522 14 C N 0.478 119.876 119.300 0.163 0.000 2.303 14 C HA 0.352 4.812 4.460 0.000 0.000 0.326 14 C C 1.674 176.714 174.990 0.083 0.000 1.285 14 C CA -0.922 58.171 59.018 0.124 0.000 1.675 14 C CB 1.269 29.059 27.740 0.085 0.000 2.289 14 C HN 0.371 8.601 8.230 -0.000 0.000 0.512 15 K N 1.795 122.246 120.400 0.085 0.000 2.334 15 K HA 0.035 4.355 4.320 0.000 0.000 0.195 15 K C 0.831 177.463 176.600 0.054 0.000 1.045 15 K CA 1.019 57.345 56.287 0.064 0.000 1.004 15 K CB -0.212 32.328 32.500 0.067 0.000 0.837 15 K HN 0.956 9.206 8.250 -0.000 0.000 0.510 16 T N -1.049 113.544 114.554 0.064 0.000 2.713 16 T HA -0.126 4.224 4.350 0.000 0.000 0.482 16 T C -0.300 174.432 174.700 0.052 0.000 0.789 16 T CA 0.415 62.548 62.100 0.056 0.000 2.526 16 T CB -2.628 66.259 68.868 0.033 0.000 1.658 16 T HN -0.085 8.155 8.240 -0.000 0.000 0.523 17 V N 3.575 123.534 119.914 0.076 0.000 2.435 17 V HA 0.618 4.738 4.120 0.000 0.000 0.290 17 V C 0.646 176.783 176.094 0.072 0.000 1.030 17 V CA -1.065 61.278 62.300 0.071 0.000 0.881 17 V CB 1.944 33.818 31.823 0.084 0.000 0.983 17 V HN 0.801 8.991 8.190 -0.000 0.000 0.445 18 K N 5.114 125.531 120.400 0.028 0.000 2.258 18 K HA 0.459 4.779 4.320 0.000 0.000 0.284 18 K C -0.578 176.038 176.600 0.027 0.000 1.051 18 K CA -0.225 56.051 56.287 -0.017 0.000 0.923 18 K CB 0.592 33.072 32.500 -0.033 0.000 1.046 18 K HN 0.683 8.933 8.250 -0.000 0.000 0.474 19 R N 3.546 124.060 120.500 0.024 0.000 2.502 19 R HA 0.317 4.657 4.340 0.000 0.000 0.300 19 R C -0.363 175.984 176.300 0.078 0.000 0.984 19 R CA -0.729 55.447 56.100 0.127 0.000 0.882 19 R CB 1.393 31.905 30.300 0.352 0.000 1.180 19 R HN 0.686 8.956 8.270 -0.000 0.000 0.444 20 R N 1.356 121.891 120.500 0.058 0.000 3.416 20 R HA -0.238 4.102 4.340 0.000 0.000 0.263 20 R C 0.627 176.922 176.300 -0.008 0.000 1.053 20 R CA 0.682 56.805 56.100 0.039 0.000 0.705 20 R CB -1.796 28.551 30.300 0.079 0.000 1.124 20 R HN 1.232 9.502 8.270 -0.000 0.000 0.444 21 G N -0.249 108.530 108.800 -0.034 0.000 2.189 21 G HA2 -0.395 3.566 3.960 0.000 0.000 0.267 21 G HA3 -0.395 3.566 3.960 0.000 0.000 0.267 21 G C 0.120 174.947 174.900 -0.122 0.000 0.975 21 G CA 0.777 45.842 45.100 -0.059 0.000 0.644 21 G HN 0.450 8.740 8.290 -0.000 0.000 0.537 22 R N 0.135 120.509 120.500 -0.210 0.000 2.288 22 R HA 0.486 4.826 4.340 0.000 0.000 0.326 22 R C -0.061 175.828 176.300 -0.686 0.000 0.959 22 R CA -0.752 55.081 56.100 -0.445 0.000 0.834 22 R CB 2.120 32.091 30.300 -0.549 0.000 1.157 22 R HN 0.080 8.350 8.270 -0.000 0.000 0.470 23 V N 5.270 124.922 119.914 -0.437 0.000 2.421 23 V HA 0.032 4.152 4.120 0.000 0.000 0.271 23 V C -0.303 175.587 176.094 -0.341 0.000 1.031 23 V CA 0.329 62.449 62.300 -0.299 0.000 1.032 23 V CB -0.600 31.139 31.823 -0.140 0.000 1.009 23 V HN 0.505 8.695 8.190 -0.000 0.000 0.477 24 Y N 3.276 123.584 120.300 0.014 0.000 2.567 24 Y HA 0.710 5.260 4.550 0.000 0.000 0.333 24 Y C 0.153 176.066 175.900 0.023 0.000 1.106 24 Y CA -1.292 56.819 58.100 0.018 0.000 1.157 24 Y CB 1.990 40.460 38.460 0.017 0.000 1.277 24 Y HN 0.253 8.533 8.280 -0.000 0.000 0.490 25 V N 3.687 123.734 119.914 0.221 0.000 2.439 25 V HA 0.276 4.396 4.120 0.000 0.000 0.277 25 V C -0.993 175.174 176.094 0.122 0.000 1.008 25 V CA -0.613 61.770 62.300 0.138 0.000 0.846 25 V CB 0.683 32.570 31.823 0.107 0.000 1.031 25 V HN 0.448 8.638 8.190 -0.000 0.000 0.441 26 I N 4.004 124.634 120.570 0.101 0.000 2.325 26 I HA 0.359 4.529 4.170 0.000 0.000 0.291 26 I C 0.221 176.388 176.117 0.085 0.000 1.019 26 I CA 0.157 61.499 61.300 0.070 0.000 1.302 26 I CB 1.143 39.167 38.000 0.040 0.000 1.401 26 I HN 0.633 8.843 8.210 -0.000 0.000 0.485 27 C N 5.676 125.024 119.300 0.080 0.000 2.301 27 C HA 0.428 4.888 4.460 0.000 0.000 0.323 27 C C 1.591 176.586 174.990 0.008 0.000 1.265 27 C CA -0.206 58.869 59.018 0.096 0.000 1.503 27 C CB 0.051 27.890 27.740 0.165 0.000 2.195 27 C HN 0.945 9.175 8.230 -0.000 0.000 0.477 28 S N 3.259 118.947 115.700 -0.020 0.000 2.561 28 S HA -0.075 4.395 4.470 0.000 0.000 0.225 28 S C 1.601 176.093 174.600 -0.180 0.000 0.977 28 S CA 1.277 59.420 58.200 -0.095 0.000 0.926 28 S CB -0.053 63.084 63.200 -0.104 0.000 0.769 28 S HN 0.831 9.141 8.310 -0.000 0.000 0.533 29 S N 2.254 117.832 115.700 -0.204 0.000 2.303 29 S HA 0.186 4.656 4.470 0.000 0.000 0.207 29 S C 0.249 174.721 174.600 -0.213 0.000 1.025 29 S CA 0.135 58.176 58.200 -0.266 0.000 0.953 29 S CB -0.296 62.785 63.200 -0.198 0.000 0.932 29 S HN 0.572 8.882 8.310 -0.000 0.000 0.472 30 N N 1.373 119.891 118.700 -0.303 0.000 2.483 30 N HA 0.353 5.093 4.740 0.000 0.000 0.267 30 N C -2.528 172.800 175.510 -0.304 0.000 0.998 30 N CA -1.420 51.404 53.050 -0.377 0.000 0.918 30 N CB 1.655 39.766 38.487 -0.626 0.000 1.215 30 N HN 0.148 8.528 8.380 -0.000 0.000 0.500 31 P HA -0.122 4.298 4.420 -0.000 0.000 0.220 31 P C 0.870 178.156 177.300 -0.024 0.000 1.144 31 P CA 1.251 64.311 63.100 -0.067 0.000 0.800 31 P CB 0.429 32.098 31.700 -0.051 0.000 0.772 32 K N -1.570 118.804 120.400 -0.042 0.000 2.360 32 K HA -0.139 4.181 4.320 0.000 0.000 0.201 32 K C 1.663 178.380 176.600 0.196 0.000 1.046 32 K CA 0.974 57.297 56.287 0.060 0.000 0.945 32 K CB -0.505 32.037 32.500 0.070 0.000 0.750 32 K HN 0.504 8.754 8.250 -0.000 0.000 0.464 33 H N 0.186 119.276 119.070 0.034 0.000 2.548 33 H HA 0.043 4.599 4.556 0.000 0.000 0.268 33 H C 0.485 175.839 175.328 0.045 0.000 0.975 33 H CA -0.178 55.896 56.048 0.043 0.000 1.195 33 H CB 0.336 30.133 29.762 0.059 0.000 1.397 33 H HN -0.028 8.252 8.280 -0.000 0.000 0.572 34 K N 2.473 122.963 120.400 0.149 0.000 2.336 34 K HA 0.023 4.343 4.320 0.000 0.000 0.290 34 K C -0.648 176.008 176.600 0.093 0.000 1.067 34 K CA 0.043 56.389 56.287 0.098 0.000 0.962 34 K CB 0.377 32.905 32.500 0.047 0.000 1.008 34 K HN 0.301 8.551 8.250 -0.000 0.000 0.467 35 Q N 3.041 122.908 119.800 0.111 0.000 2.297 35 Q HA 0.271 4.611 4.340 0.000 0.000 0.268 35 Q C 0.250 176.361 176.000 0.184 0.000 1.045 35 Q CA -0.837 55.035 55.803 0.114 0.000 0.861 35 Q CB 2.511 31.304 28.738 0.091 0.000 1.344 35 Q HN 0.568 8.838 8.270 -0.000 0.000 0.452 36 R N 0.659 121.272 120.500 0.187 0.000 1.852 36 R HA 0.048 4.388 4.340 0.000 0.000 0.161 36 R C 0.243 176.677 176.300 0.223 0.000 1.756 36 R CA 0.176 56.476 56.100 0.333 0.000 1.480 36 R CB 0.020 30.456 30.300 0.228 0.000 0.995 36 R HN 0.554 8.824 8.270 -0.000 0.000 0.490 37 Q N 0.086 119.950 119.800 0.107 0.000 2.474 37 Q HA 0.362 4.702 4.340 0.000 0.000 0.256 37 Q C -0.706 175.281 176.000 -0.021 0.000 1.048 37 Q CA 1.165 56.965 55.803 -0.005 0.000 0.922 37 Q CB 1.127 29.870 28.738 0.009 0.000 1.288 37 Q HN 0.660 8.930 8.270 -0.000 0.000 0.484 38 G N 0.000 108.764 108.800 -0.060 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.074 45.100 -0.044 0.000 0.000 38 G HN 0.000 8.290 8.290 -0.000 0.000 0.000