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 2bfy_1_C DATA FIRST_RESID 800 DATA SEQUENCE AWASGNLLTQ AIRQQYYKPI DVDRMYGTID SPKLEELFN 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 800 A HA 0.000 nan 4.320 nan 0.000 0.244 800 A C 0.000 177.413 177.584 -0.285 0.000 1.274 800 A CA 0.000 51.874 52.037 -0.271 0.000 0.836 800 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 801 W N -0.191 121.109 121.300 0.000 0.000 2.048 801 W HA 0.602 5.262 4.660 0.000 0.000 0.572 801 W C 1.212 177.732 176.519 0.002 0.000 1.941 801 W CA 0.363 57.708 57.345 0.000 0.000 2.181 801 W CB -0.079 29.381 29.460 -0.000 0.000 2.444 801 W HN 1.093 nan 8.180 nan 0.000 0.765 802 A N 0.686 123.701 122.820 0.325 0.000 2.584 802 A HA 0.291 4.611 4.320 0.000 0.000 0.239 802 A C 1.240 178.893 177.584 0.115 0.000 1.043 802 A CA 0.804 52.938 52.037 0.163 0.000 0.756 802 A CB -0.591 18.476 19.000 0.110 0.000 0.963 802 A HN 0.830 nan 8.150 nan 0.000 0.511 803 S N 1.457 117.205 115.700 0.079 0.000 2.555 803 S HA 0.325 4.795 4.470 0.000 0.000 0.230 803 S C 2.108 176.736 174.600 0.046 0.000 0.978 803 S CA 1.373 59.608 58.200 0.057 0.000 0.934 803 S CB -0.579 62.647 63.200 0.043 0.000 0.766 803 S HN 2.597 nan 8.310 nan 0.000 0.533 804 G N 1.474 110.301 108.800 0.046 0.000 4.236 804 G HA2 -0.446 3.514 3.960 0.000 0.000 0.222 804 G HA3 -0.446 3.514 3.960 0.000 0.000 0.222 804 G C 1.257 176.174 174.900 0.028 0.000 1.354 804 G CA 0.833 45.953 45.100 0.033 0.000 0.966 804 G HN 0.524 nan 8.290 nan 0.000 0.624 805 N N 1.053 119.769 118.700 0.027 0.000 2.061 805 N HA -0.063 4.677 4.740 0.000 0.000 0.193 805 N C 2.440 177.966 175.510 0.027 0.000 1.030 805 N CA 1.810 54.875 53.050 0.024 0.000 0.856 805 N CB -0.504 37.996 38.487 0.021 0.000 1.023 805 N HN 0.614 nan 8.380 nan 0.000 0.424 806 L N 0.733 121.974 121.223 0.030 0.000 2.093 806 L HA -0.069 4.271 4.340 0.000 0.000 0.208 806 L C 2.327 179.218 176.870 0.034 0.000 1.085 806 L CA 0.633 55.492 54.840 0.032 0.000 0.755 806 L CB -0.524 41.555 42.059 0.033 0.000 0.904 806 L HN 0.104 nan 8.230 nan 0.000 0.435 807 L N -0.594 120.650 121.223 0.035 0.000 2.042 807 L HA -0.212 4.128 4.340 0.000 0.000 0.210 807 L C 2.693 179.583 176.870 0.033 0.000 1.076 807 L CA 1.584 56.445 54.840 0.034 0.000 0.749 807 L CB -1.242 40.835 42.059 0.029 0.000 0.893 807 L HN 0.289 nan 8.230 nan 0.000 0.432 808 T N -0.392 114.179 114.554 0.029 0.000 2.620 808 T HA -0.314 4.036 4.350 0.000 0.000 0.267 808 T C 1.870 176.597 174.700 0.044 0.000 1.044 808 T CA 1.834 63.952 62.100 0.030 0.000 1.161 808 T CB -0.332 68.552 68.868 0.026 0.000 0.862 808 T HN 0.451 nan 8.240 nan 0.000 0.438 809 Q N 0.438 120.264 119.800 0.045 0.000 2.167 809 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 809 Q C 2.740 178.779 176.000 0.066 0.000 0.970 809 Q CA 1.276 57.111 55.803 0.054 0.000 0.855 809 Q CB -0.299 28.465 28.738 0.043 0.000 0.911 809 Q HN 0.591 nan 8.270 nan 0.000 0.438 810 A N 1.126 123.980 122.820 0.056 0.000 1.897 810 A HA -0.128 4.192 4.320 0.000 0.000 0.215 810 A C 2.067 179.693 177.584 0.071 0.000 1.181 810 A CA 0.906 52.979 52.037 0.059 0.000 0.620 810 A CB -0.527 18.502 19.000 0.049 0.000 0.821 810 A HN 0.259 nan 8.150 nan 0.000 0.443 811 I N -0.788 119.819 120.570 0.062 0.000 2.179 811 I HA -0.270 3.900 4.170 0.000 0.000 0.242 811 I C 2.710 178.886 176.117 0.097 0.000 1.088 811 I CA 1.822 63.159 61.300 0.062 0.000 1.357 811 I CB -0.320 37.700 38.000 0.034 0.000 1.051 811 I HN 0.388 nan 8.210 nan 0.000 0.409 812 R N 0.964 121.533 120.500 0.114 0.000 2.081 812 R HA -0.202 4.138 4.340 0.000 0.000 0.235 812 R C 2.279 178.757 176.300 0.296 0.000 1.131 812 R CA 1.573 57.794 56.100 0.202 0.000 0.960 812 R CB -0.150 30.272 30.300 0.204 0.000 0.856 812 R HN 0.418 nan 8.270 nan 0.000 0.436 813 Q N -0.046 119.877 119.800 0.203 0.000 2.124 813 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 813 Q C 2.141 178.237 176.000 0.160 0.000 0.977 813 Q CA 1.674 57.590 55.803 0.188 0.000 0.850 813 Q CB -0.024 28.781 28.738 0.112 0.000 0.901 813 Q HN 0.496 nan 8.270 nan 0.000 0.429 814 Q N -0.328 119.549 119.800 0.128 0.000 2.124 814 Q HA -0.225 4.116 4.340 0.000 0.000 0.202 814 Q C 1.766 177.813 176.000 0.079 0.000 0.977 814 Q CA 1.315 57.173 55.803 0.091 0.000 0.850 814 Q CB -0.062 28.726 28.738 0.084 0.000 0.901 814 Q HN 0.415 nan 8.270 nan 0.000 0.429 815 Y N -0.533 119.743 120.300 -0.040 0.000 2.163 815 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 815 Y C 1.302 177.071 175.900 -0.218 0.000 1.136 815 Y CA 1.798 59.795 58.100 -0.172 0.000 1.147 815 Y CB -0.264 38.015 38.460 -0.302 0.000 0.987 815 Y HN 0.169 nan 8.280 nan 0.000 0.509 816 Y N -0.092 120.216 120.300 0.012 0.000 2.420 816 Y HA 0.091 4.641 4.550 0.000 0.000 0.292 816 Y C 0.875 176.730 175.900 -0.075 0.000 1.119 816 Y CA 0.890 58.948 58.100 -0.070 0.000 1.229 816 Y CB 0.128 38.614 38.460 0.043 0.000 1.026 816 Y HN -0.121 nan 8.280 nan 0.000 0.554 817 K N 1.627 122.084 120.400 0.094 0.000 2.901 817 K HA 0.225 4.545 4.320 0.000 0.000 0.199 817 K C -2.756 173.846 176.600 0.003 0.000 1.140 817 K CA -1.623 54.690 56.287 0.043 0.000 1.030 817 K CB 0.560 33.096 32.500 0.060 0.000 1.437 817 K HN 0.026 nan 8.250 nan 0.000 0.552 818 P HA 0.082 nan 4.420 nan 0.000 0.272 818 P C -0.012 177.266 177.300 -0.035 0.000 1.230 818 P CA -0.197 62.875 63.100 -0.047 0.000 0.788 818 P CB 0.795 32.438 31.700 -0.094 0.000 0.949 819 I N -2.413 118.136 120.570 -0.034 0.000 2.822 819 I HA 0.447 4.617 4.170 0.000 0.000 0.312 819 I C 0.080 176.153 176.117 -0.074 0.000 1.011 819 I CA -0.989 60.279 61.300 -0.053 0.000 1.105 819 I CB 1.419 39.381 38.000 -0.063 0.000 1.291 819 I HN 0.053 nan 8.210 nan 0.000 0.474 820 D N 3.440 123.784 120.400 -0.093 0.000 2.498 820 D HA 0.076 4.716 4.640 0.000 0.000 0.229 820 D C 1.332 177.540 176.300 -0.154 0.000 1.188 820 D CA -0.120 53.822 54.000 -0.096 0.000 1.028 820 D CB 0.782 41.533 40.800 -0.082 0.000 1.087 820 D HN 0.571 nan 8.370 nan 0.000 0.510 821 V N 0.938 120.771 119.914 -0.135 0.000 2.490 821 V HA -0.185 3.935 4.120 0.000 0.000 0.250 821 V C 1.479 177.511 176.094 -0.104 0.000 1.061 821 V CA 1.308 63.498 62.300 -0.184 0.000 1.064 821 V CB -0.219 31.641 31.823 0.063 0.000 0.670 821 V HN 0.217 nan 8.190 nan 0.000 0.461 822 D N 0.461 120.834 120.400 -0.046 0.000 2.144 822 D HA -0.167 4.473 4.640 0.000 0.000 0.199 822 D C 2.269 178.547 176.300 -0.037 0.000 0.984 822 D CA 1.825 55.816 54.000 -0.014 0.000 0.834 822 D CB -0.062 40.732 40.800 -0.011 0.000 0.955 822 D HN 0.435 nan 8.370 nan 0.000 0.465 823 R N -0.156 120.297 120.500 -0.080 0.000 2.057 823 R HA 0.093 4.433 4.340 0.000 0.000 0.224 823 R C 2.230 178.457 176.300 -0.121 0.000 1.136 823 R CA 0.626 56.678 56.100 -0.080 0.000 0.968 823 R CB -0.217 30.036 30.300 -0.078 0.000 0.863 823 R HN -0.017 nan 8.270 nan 0.000 0.433 824 M N -0.781 118.668 119.600 -0.251 0.000 2.213 824 M HA -0.137 4.343 4.480 0.000 0.000 0.263 824 M C 1.297 177.403 176.300 -0.324 0.000 1.062 824 M CA 1.762 56.826 55.300 -0.393 0.000 1.105 824 M CB -0.500 31.669 32.600 -0.717 0.000 1.385 824 M HN 0.267 nan 8.290 nan 0.000 0.417 825 Y N -1.979 118.319 120.300 -0.003 0.000 2.581 825 Y HA 0.256 4.806 4.550 0.000 0.000 0.271 825 Y C 2.408 178.307 175.900 -0.003 0.000 1.100 825 Y CA 0.058 58.157 58.100 -0.003 0.000 1.281 825 Y CB -0.360 38.098 38.460 -0.003 0.000 1.237 825 Y HN 0.238 nan 8.280 nan 0.000 0.514 826 G N 0.193 109.067 108.800 0.124 0.000 2.484 826 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 826 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 826 G C 1.570 176.498 174.900 0.047 0.000 1.130 826 G CA 1.545 46.688 45.100 0.072 0.000 0.784 826 G HN 0.405 nan 8.290 nan 0.000 0.543 827 T N -1.299 113.276 114.554 0.036 0.000 3.100 827 T HA 0.310 4.660 4.350 0.000 0.000 0.253 827 T C 0.865 175.585 174.700 0.033 0.000 1.118 827 T CA -0.214 61.900 62.100 0.023 0.000 1.058 827 T CB 0.086 68.957 68.868 0.005 0.000 0.953 827 T HN -0.057 nan 8.240 nan 0.000 0.515 828 I N 2.741 123.345 120.570 0.056 0.000 2.428 828 I HA 0.403 4.573 4.170 0.000 0.000 0.289 828 I C 0.270 176.411 176.117 0.039 0.000 1.019 828 I CA -1.165 60.167 61.300 0.053 0.000 1.351 828 I CB 0.845 38.895 38.000 0.083 0.000 1.412 828 I HN 0.105 nan 8.210 nan 0.000 0.513 829 D N 3.305 123.721 120.400 0.026 0.000 2.361 829 D HA 0.335 4.975 4.640 0.000 0.000 0.239 829 D C 0.002 176.310 176.300 0.013 0.000 1.200 829 D CA 0.461 54.472 54.000 0.018 0.000 0.915 829 D CB 0.847 41.654 40.800 0.012 0.000 1.170 829 D HN 0.644 nan 8.370 nan 0.000 0.444 830 S N -0.149 115.555 115.700 0.007 0.000 2.595 830 S HA 0.752 5.222 4.470 0.000 0.000 0.281 830 S C -2.719 171.879 174.600 -0.004 0.000 1.117 830 S CA -1.219 56.980 58.200 -0.001 0.000 0.873 830 S CB 1.640 64.840 63.200 -0.000 0.000 1.108 830 S HN 0.301 nan 8.310 nan 0.000 0.477 831 P HA 0.253 nan 4.420 nan 0.000 0.272 831 P C -0.941 176.356 177.300 -0.006 0.000 1.230 831 P CA -0.426 62.664 63.100 -0.015 0.000 0.788 831 P CB 0.416 32.096 31.700 -0.033 0.000 0.949 832 K N 1.075 121.475 120.400 0.000 0.000 2.326 832 K HA 0.137 4.457 4.320 0.000 0.000 0.275 832 K C 1.663 178.276 176.600 0.022 0.000 1.018 832 K CA -0.427 55.868 56.287 0.013 0.000 0.962 832 K CB 0.534 33.044 32.500 0.017 0.000 0.953 832 K HN 0.391 nan 8.250 nan 0.000 0.475 833 L N 2.116 123.366 121.223 0.044 0.000 2.081 833 L HA -0.263 4.077 4.340 0.000 0.000 0.212 833 L C 2.052 178.999 176.870 0.127 0.000 1.080 833 L CA 1.579 56.471 54.840 0.087 0.000 0.754 833 L CB -0.402 41.719 42.059 0.103 0.000 0.893 833 L HN 0.730 nan 8.230 nan 0.000 0.433 834 E N 0.071 120.327 120.200 0.094 0.000 2.118 834 E HA -0.249 4.101 4.350 0.000 0.000 0.195 834 E C 2.058 178.708 176.600 0.083 0.000 0.992 834 E CA 1.372 57.831 56.400 0.099 0.000 0.804 834 E CB -0.078 29.658 29.700 0.059 0.000 0.741 834 E HN 0.583 nan 8.360 nan 0.000 0.458 835 E N 0.751 120.972 120.200 0.035 0.000 2.077 835 E HA -0.173 4.177 4.350 0.000 0.000 0.193 835 E C 2.257 178.826 176.600 -0.050 0.000 0.989 835 E CA 0.688 57.087 56.400 -0.001 0.000 0.800 835 E CB -0.143 29.547 29.700 -0.017 0.000 0.746 835 E HN 0.246 nan 8.360 nan 0.000 0.452 836 L N -0.314 120.843 121.223 -0.110 0.000 2.051 836 L HA -0.231 4.109 4.340 0.000 0.000 0.214 836 L C 2.012 178.562 176.870 -0.533 0.000 1.076 836 L CA 1.491 56.113 54.840 -0.364 0.000 0.758 836 L CB -0.344 41.406 42.059 -0.516 0.000 0.890 836 L HN 0.136 nan 8.230 nan 0.000 0.433 837 F N -1.837 118.111 119.950 -0.003 0.000 2.532 837 F HA 0.258 4.785 4.527 0.000 0.000 0.278 837 F C 1.180 176.979 175.800 -0.002 0.000 0.975 837 F CA 0.559 58.558 58.000 -0.002 0.000 1.292 837 F CB -0.242 38.756 39.000 -0.003 0.000 1.112 837 F HN 0.102 nan 8.300 nan 0.000 0.703 838 N N 0.000 118.817 118.700 0.195 0.000 1.763 838 N HA 0.000 4.740 4.740 0.000 0.000 0.220 838 N CA 0.000 nan 53.050 nan 0.000 0.885 838 N CB 0.000 nan 38.487 nan 0.000 1.341 838 N HN 0.000 nan 8.380 nan 0.000 0.667