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 2qbd_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.610 176.600 0.016 0.000 1.382 19 E CA 0.000 56.434 56.400 0.056 0.000 0.976 19 E CB 0.000 29.743 29.700 0.072 0.000 0.812 20 I N -2.324 118.264 120.570 0.031 0.000 5.010 20 I HA 0.438 4.608 4.170 0.000 0.000 0.329 20 I C 0.171 176.324 176.117 0.061 0.000 1.229 20 I CA -0.534 60.784 61.300 0.031 0.000 1.399 20 I CB 0.911 38.914 38.000 0.005 0.000 1.459 20 I HN -0.096 nan 8.210 nan 0.000 0.500 21 D N 0.701 121.138 120.400 0.062 0.000 2.419 21 D HA 0.238 4.878 4.640 0.000 0.000 0.234 21 D C -0.117 176.250 176.300 0.112 0.000 1.014 21 D CA -0.523 53.527 54.000 0.084 0.000 0.919 21 D CB 2.454 43.240 40.800 -0.023 0.000 1.366 21 D HN 0.272 nan 8.370 nan 0.000 0.490 22 Y N 1.339 121.631 120.300 -0.013 0.000 2.441 22 Y HA 0.134 4.684 4.550 0.000 0.000 0.288 22 Y C 2.158 178.051 175.900 -0.011 0.000 1.118 22 Y CA 0.507 58.597 58.100 -0.018 0.000 1.215 22 Y CB -0.285 38.155 38.460 -0.033 0.000 1.118 22 Y HN 0.245 nan 8.280 nan 0.000 0.547 23 K N 0.443 120.424 120.400 -0.699 0.000 2.360 23 K HA -0.187 4.133 4.320 0.000 0.000 0.201 23 K C 0.508 176.992 176.600 -0.193 0.000 1.046 23 K CA 1.762 57.787 56.287 -0.437 0.000 0.940 23 K CB -0.464 31.725 32.500 -0.519 0.000 0.748 23 K HN 0.262 nan 8.250 nan 0.000 0.465 24 D N 1.664 121.976 120.400 -0.147 0.000 2.934 24 D HA 0.016 4.656 4.640 0.000 0.000 0.237 24 D C 1.052 177.326 176.300 -0.043 0.000 1.158 24 D CA -0.173 53.780 54.000 -0.079 0.000 0.971 24 D CB -0.264 40.502 40.800 -0.057 0.000 1.123 24 D HN 0.475 nan 8.370 nan 0.000 0.467 25 I N -1.437 119.109 120.570 -0.040 0.000 2.315 25 I HA -0.263 3.907 4.170 0.000 0.000 0.251 25 I C 2.076 178.174 176.117 -0.032 0.000 1.125 25 I CA 1.173 62.462 61.300 -0.019 0.000 1.392 25 I CB -0.472 37.522 38.000 -0.011 0.000 1.065 25 I HN 0.074 nan 8.210 nan 0.000 0.424 26 A N 1.136 123.930 122.820 -0.043 0.000 1.978 26 A HA -0.155 4.165 4.320 0.000 0.000 0.220 26 A C 2.328 179.863 177.584 -0.081 0.000 1.170 26 A CA 2.552 54.556 52.037 -0.055 0.000 0.636 26 A CB -1.116 17.853 19.000 -0.052 0.000 0.810 26 A HN 0.580 nan 8.150 nan 0.000 0.448 27 T N 0.042 114.550 114.554 -0.076 0.000 2.901 27 T HA 0.081 4.431 4.350 0.000 0.000 0.252 27 T C 1.776 176.381 174.700 -0.158 0.000 1.035 27 T CA 1.075 63.103 62.100 -0.119 0.000 1.142 27 T CB -0.311 68.530 68.868 -0.046 0.000 0.869 27 T HN 0.379 nan 8.240 nan 0.000 0.442 28 L N 0.831 122.038 121.223 -0.027 0.000 2.131 28 L HA -0.057 4.283 4.340 0.000 0.000 0.210 28 L C 2.552 179.411 176.870 -0.018 0.000 1.092 28 L CA 1.233 56.102 54.840 0.049 0.000 0.759 28 L CB -0.646 41.455 42.059 0.071 0.000 0.903 28 L HN 0.179 nan 8.230 nan 0.000 0.435 29 K N 0.705 121.070 120.400 -0.059 0.000 2.211 29 K HA -0.174 4.146 4.320 0.000 0.000 0.204 29 K C 1.680 178.221 176.600 -0.098 0.000 1.047 29 K CA 1.774 58.027 56.287 -0.057 0.000 0.935 29 K CB -0.274 32.193 32.500 -0.054 0.000 0.728 29 K HN 0.533 nan 8.250 nan 0.000 0.452 30 N N -0.654 117.913 118.700 -0.222 0.000 2.331 30 N HA -0.113 4.627 4.740 0.000 0.000 0.180 30 N C 0.340 175.693 175.510 -0.261 0.000 1.019 30 N CA 0.602 53.467 53.050 -0.308 0.000 0.881 30 N CB 0.123 38.301 38.487 -0.515 0.000 0.972 30 N HN 0.217 nan 8.380 nan 0.000 0.435 31 Y N 0.826 121.122 120.300 -0.007 0.000 2.811 31 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 31 Y C -0.300 175.598 175.900 -0.005 0.000 1.081 31 Y CA -0.478 57.620 58.100 -0.004 0.000 1.408 31 Y CB 0.015 38.472 38.460 -0.004 0.000 1.235 31 Y HN -0.087 nan 8.280 nan 0.000 0.529 32 I N -0.161 120.466 120.570 0.095 0.000 2.644 32 I HA 0.131 4.301 4.170 0.000 0.000 0.291 32 I C 0.342 176.481 176.117 0.036 0.000 1.180 32 I CA -0.924 60.411 61.300 0.059 0.000 1.040 32 I CB 2.378 40.400 38.000 0.037 0.000 1.255 32 I HN 0.068 nan 8.210 nan 0.000 0.422 33 T N 1.021 115.596 114.554 0.035 0.000 2.681 33 T HA 0.124 4.474 4.350 0.000 0.000 0.333 33 T C 0.838 175.549 174.700 0.018 0.000 1.049 33 T CA 0.267 62.383 62.100 0.026 0.000 1.002 33 T CB 0.613 69.497 68.868 0.027 0.000 1.161 33 T HN 0.616 nan 8.240 nan 0.000 0.519 34 E N -0.228 119.981 120.200 0.015 0.000 2.299 34 E HA 0.099 4.449 4.350 0.000 0.000 0.193 34 E C 2.383 178.992 176.600 0.015 0.000 0.998 34 E CA 0.675 57.082 56.400 0.011 0.000 0.851 34 E CB -0.140 29.564 29.700 0.008 0.000 0.795 34 E HN 0.571 nan 8.360 nan 0.000 0.492 35 S N -0.922 114.791 115.700 0.021 0.000 2.436 35 S HA 0.117 4.587 4.470 0.000 0.000 0.228 35 S C 1.684 176.305 174.600 0.036 0.000 1.014 35 S CA 0.822 59.039 58.200 0.027 0.000 0.950 35 S CB 0.284 63.502 63.200 0.029 0.000 0.784 35 S HN 0.501 nan 8.310 nan 0.000 0.504 36 G N 1.588 110.408 108.800 0.033 0.000 2.428 36 G HA2 -0.212 3.748 3.960 0.000 0.000 0.199 36 G HA3 -0.212 3.748 3.960 0.000 0.000 0.199 36 G C 0.052 174.970 174.900 0.030 0.000 1.005 36 G CA -0.218 44.903 45.100 0.036 0.000 0.671 36 G HN 0.588 nan 8.290 nan 0.000 0.485 37 K N 2.805 123.226 120.400 0.035 0.000 2.382 37 K HA 0.542 4.862 4.320 0.000 0.000 0.275 37 K C 1.126 177.743 176.600 0.030 0.000 1.009 37 K CA -0.331 55.975 56.287 0.031 0.000 0.970 37 K CB 1.295 33.817 32.500 0.036 0.000 0.934 37 K HN 0.638 nan 8.250 nan 0.000 0.479 38 I N 0.717 121.302 120.570 0.025 0.000 2.752 38 I HA -0.006 4.164 4.170 0.000 0.000 0.287 38 I C 0.290 176.433 176.117 0.043 0.000 1.188 38 I CA -0.625 60.698 61.300 0.039 0.000 1.427 38 I CB 0.241 38.256 38.000 0.025 0.000 1.365 38 I HN 0.555 nan 8.210 nan 0.000 0.585 39 V N 3.676 123.630 119.914 0.066 0.000 2.715 39 V HA 0.369 4.489 4.120 0.000 0.000 0.299 39 V C -2.128 173.990 176.094 0.040 0.000 1.054 39 V CA -1.399 60.937 62.300 0.060 0.000 1.077 39 V CB -0.279 31.599 31.823 0.091 0.000 0.972 39 V HN 0.732 nan 8.190 nan 0.000 0.484 40 P HA 0.094 nan 4.420 nan 0.000 0.270 40 P C 0.964 178.268 177.300 0.006 0.000 1.221 40 P CA 0.533 63.641 63.100 0.013 0.000 0.788 40 P CB 0.438 32.146 31.700 0.015 0.000 0.904 41 S N 1.162 116.857 115.700 -0.008 0.000 2.425 41 S HA -0.116 4.354 4.470 0.000 0.000 0.225 41 S C 1.642 176.240 174.600 -0.004 0.000 1.024 41 S CA 0.291 58.480 58.200 -0.018 0.000 0.951 41 S CB -0.597 62.586 63.200 -0.028 0.000 0.796 41 S HN 0.482 nan 8.310 nan 0.000 0.498 42 R N 1.560 122.061 120.500 0.002 0.000 2.092 42 R HA 0.073 4.413 4.340 0.000 0.000 0.231 42 R C 2.110 178.419 176.300 0.015 0.000 1.119 42 R CA 1.466 57.569 56.100 0.006 0.000 0.970 42 R CB -0.914 29.389 30.300 0.005 0.000 0.864 42 R HN 0.446 nan 8.270 nan 0.000 0.440 43 I N 2.366 122.948 120.570 0.021 0.000 2.163 43 I HA -0.219 3.951 4.170 0.000 0.000 0.240 43 I C 2.500 178.642 176.117 0.043 0.000 1.081 43 I CA 1.986 63.304 61.300 0.030 0.000 1.353 43 I CB -0.712 37.308 38.000 0.033 0.000 1.054 43 I HN 0.340 nan 8.210 nan 0.000 0.407 44 T N -1.298 113.289 114.554 0.055 0.000 2.867 44 T HA 0.022 4.372 4.350 0.000 0.000 0.268 44 T C 1.765 176.505 174.700 0.066 0.000 1.057 44 T CA 1.092 63.244 62.100 0.086 0.000 1.136 44 T CB -0.391 68.540 68.868 0.106 0.000 0.874 44 T HN 0.609 nan 8.240 nan 0.000 0.466 45 G N 0.779 109.601 108.800 0.038 0.000 2.299 45 G HA2 -0.299 3.661 3.960 0.000 0.000 0.237 45 G HA3 -0.299 3.661 3.960 0.000 0.000 0.237 45 G C 0.451 175.370 174.900 0.032 0.000 1.027 45 G CA 0.545 45.665 45.100 0.033 0.000 0.619 45 G HN 1.014 nan 8.290 nan 0.000 0.513 46 T N 1.695 116.267 114.554 0.030 0.000 2.923 46 T HA 0.303 4.653 4.350 0.000 0.000 0.320 46 T C 1.170 175.892 174.700 0.037 0.000 1.074 46 T CA 0.791 62.914 62.100 0.039 0.000 1.131 46 T CB 0.152 68.981 68.868 -0.064 0.000 1.058 46 T HN 0.574 nan 8.240 nan 0.000 0.535 47 R N 2.650 123.204 120.500 0.090 0.000 2.861 47 R HA 0.300 4.640 4.340 0.000 0.000 0.268 47 R C 1.768 178.019 176.300 -0.082 0.000 1.027 47 R CA 0.064 56.136 56.100 -0.047 0.000 1.163 47 R CB 0.001 30.154 30.300 -0.246 0.000 1.060 47 R HN 0.841 nan 8.270 nan 0.000 0.483 48 A N 2.124 124.874 122.820 -0.117 0.000 1.855 48 A HA -0.192 4.128 4.320 0.000 0.000 0.215 48 A C 2.037 179.551 177.584 -0.117 0.000 1.191 48 A CA 1.634 53.614 52.037 -0.096 0.000 0.613 48 A CB -0.481 18.468 19.000 -0.085 0.000 0.829 48 A HN 0.835 nan 8.150 nan 0.000 0.442 49 K N -1.125 119.153 120.400 -0.204 0.000 2.089 49 K HA -0.242 4.078 4.320 0.000 0.000 0.210 49 K C 1.842 178.380 176.600 -0.102 0.000 1.048 49 K CA 2.217 58.378 56.287 -0.209 0.000 0.926 49 K CB -0.421 31.866 32.500 -0.356 0.000 0.714 49 K HN 0.700 nan 8.250 nan 0.000 0.448 50 Y N 0.103 120.366 120.300 -0.061 0.000 2.220 50 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 50 Y C 2.817 178.647 175.900 -0.116 0.000 1.129 50 Y CA 0.706 58.758 58.100 -0.082 0.000 1.161 50 Y CB -0.146 38.259 38.460 -0.092 0.000 0.997 50 Y HN 0.273 nan 8.280 nan 0.000 0.522 51 Q N 1.274 121.088 119.800 0.023 0.000 2.077 51 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 51 Q C 2.043 178.017 176.000 -0.043 0.000 0.989 51 Q CA 1.821 57.588 55.803 -0.059 0.000 0.853 51 Q CB -0.171 28.529 28.738 -0.063 0.000 0.907 51 Q HN 0.283 nan 8.270 nan 0.000 0.418 52 R N -0.261 120.222 120.500 -0.028 0.000 2.083 52 R HA -0.193 4.147 4.340 0.000 0.000 0.237 52 R C 2.446 178.736 176.300 -0.016 0.000 1.137 52 R CA 1.726 57.811 56.100 -0.025 0.000 0.951 52 R CB -0.461 29.824 30.300 -0.026 0.000 0.851 52 R HN 0.516 nan 8.270 nan 0.000 0.434 53 Q N 0.806 120.611 119.800 0.007 0.000 2.181 53 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 53 Q C 2.106 178.109 176.000 0.004 0.000 0.980 53 Q CA 1.210 57.024 55.803 0.018 0.000 0.862 53 Q CB 0.018 28.793 28.738 0.062 0.000 0.905 53 Q HN 0.207 nan 8.270 nan 0.000 0.429 54 L N 0.267 121.482 121.223 -0.014 0.000 2.044 54 L HA -0.015 4.325 4.340 0.000 0.000 0.205 54 L C 2.222 179.078 176.870 -0.024 0.000 1.075 54 L CA 2.071 56.895 54.840 -0.027 0.000 0.747 54 L CB -0.876 41.115 42.059 -0.113 0.000 0.903 54 L HN 0.181 nan 8.230 nan 0.000 0.435 55 A N -0.053 122.744 122.820 -0.040 0.000 1.903 55 A HA -0.301 4.019 4.320 0.000 0.000 0.219 55 A C 2.443 179.986 177.584 -0.069 0.000 1.191 55 A CA 2.304 54.313 52.037 -0.046 0.000 0.638 55 A CB -0.699 18.276 19.000 -0.043 0.000 0.823 55 A HN 0.536 nan 8.150 nan 0.000 0.451 56 R N -0.789 119.671 120.500 -0.066 0.000 2.091 56 R HA -0.090 4.250 4.340 0.000 0.000 0.238 56 R C 2.523 178.751 176.300 -0.120 0.000 1.136 56 R CA 1.313 57.353 56.100 -0.100 0.000 0.959 56 R CB -0.486 29.770 30.300 -0.074 0.000 0.856 56 R HN 0.545 nan 8.270 nan 0.000 0.437 57 A N 1.110 123.900 122.820 -0.051 0.000 1.877 57 A HA -0.148 4.172 4.320 0.000 0.000 0.216 57 A C 2.153 179.730 177.584 -0.011 0.000 1.186 57 A CA 1.290 53.330 52.037 0.006 0.000 0.620 57 A CB -0.520 18.530 19.000 0.084 0.000 0.822 57 A HN 0.193 nan 8.150 nan 0.000 0.443 58 I N -0.492 120.062 120.570 -0.027 0.000 2.179 58 I HA -0.300 3.870 4.170 0.000 0.000 0.242 58 I C 2.505 178.533 176.117 -0.147 0.000 1.088 58 I CA 1.750 63.023 61.300 -0.044 0.000 1.357 58 I CB -0.416 37.570 38.000 -0.023 0.000 1.051 58 I HN 0.309 nan 8.210 nan 0.000 0.409 59 K N 1.092 121.357 120.400 -0.225 0.000 1.991 59 K HA -0.223 4.097 4.320 0.000 0.000 0.212 59 K C 2.157 178.308 176.600 -0.748 0.000 1.049 59 K CA 2.090 58.120 56.287 -0.429 0.000 0.932 59 K CB -0.334 31.929 32.500 -0.396 0.000 0.717 59 K HN 0.418 nan 8.250 nan 0.000 0.441 60 R N 0.642 120.781 120.500 -0.603 0.000 2.189 60 R HA 0.017 4.357 4.340 0.000 0.000 0.223 60 R C 2.148 178.295 176.300 -0.255 0.000 1.092 60 R CA 1.198 56.958 56.100 -0.567 0.000 0.989 60 R CB -0.407 29.603 30.300 -0.484 0.000 0.876 60 R HN 0.096 nan 8.270 nan 0.000 0.457 61 A N 1.983 124.728 122.820 -0.124 0.000 1.930 61 A HA -0.087 4.233 4.320 0.000 0.000 0.217 61 A C 2.125 179.745 177.584 0.061 0.000 1.175 61 A CA 1.150 53.230 52.037 0.072 0.000 0.627 61 A CB -0.304 18.753 19.000 0.095 0.000 0.815 61 A HN 0.369 nan 8.150 nan 0.000 0.443 62 R N -1.358 119.129 120.500 -0.023 0.000 2.092 62 R HA -0.087 4.253 4.340 0.000 0.000 0.231 62 R C 1.901 178.384 176.300 0.305 0.000 1.119 62 R CA 1.613 57.717 56.100 0.008 0.000 0.970 62 R CB -0.547 29.538 30.300 -0.360 0.000 0.864 62 R HN 0.743 nan 8.270 nan 0.000 0.440 63 Y N -0.152 120.163 120.300 0.025 0.000 2.352 63 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 63 Y C 1.180 177.143 175.900 0.105 0.000 1.136 63 Y CA -0.173 58.002 58.100 0.124 0.000 1.227 63 Y CB 0.198 38.697 38.460 0.066 0.000 0.991 63 Y HN -0.013 nan 8.280 nan 0.000 0.545 64 L N -0.468 120.904 121.223 0.249 0.000 2.685 64 L HA 0.106 4.446 4.340 0.000 0.000 0.233 64 L C 1.232 178.197 176.870 0.158 0.000 1.173 64 L CA 0.270 55.218 54.840 0.180 0.000 0.961 64 L CB -0.438 41.729 42.059 0.181 0.000 1.217 64 L HN 0.021 nan 8.230 nan 0.000 0.478 65 S N -0.664 115.145 115.700 0.181 0.000 3.473 65 S HA -0.214 4.256 4.470 0.000 0.000 0.339 65 S C 1.229 175.900 174.600 0.119 0.000 1.148 65 S CA 0.794 59.087 58.200 0.157 0.000 0.969 65 S CB -1.072 62.203 63.200 0.125 0.000 0.936 65 S HN 0.478 nan 8.310 nan 0.000 0.530 66 L N -0.653 120.638 121.223 0.115 0.000 2.567 66 L HA 0.399 4.739 4.340 0.000 0.000 0.225 66 L C 0.744 177.654 176.870 0.066 0.000 1.119 66 L CA 0.532 55.423 54.840 0.085 0.000 0.871 66 L CB 0.071 42.187 42.059 0.096 0.000 1.036 66 L HN 0.354 nan 8.230 nan 0.000 0.459 67 L N -0.837 120.429 121.223 0.073 0.000 2.568 67 L HA 0.471 4.811 4.340 0.000 0.000 0.257 67 L C -2.596 174.317 176.870 0.071 0.000 1.024 67 L CA -1.616 53.254 54.840 0.049 0.000 0.854 67 L CB 2.891 44.960 42.059 0.017 0.000 1.460 67 L HN -0.261 nan 8.230 nan 0.000 0.409 68 P HA 0.210 nan 4.420 nan 0.000 0.279 68 P C -0.566 176.801 177.300 0.111 0.000 1.252 68 P CA -0.232 62.943 63.100 0.124 0.000 0.811 68 P CB 1.365 33.118 31.700 0.088 0.000 1.035 69 Y N 0.079 120.427 120.300 0.079 0.000 2.301 69 Y HA 0.013 4.563 4.550 0.000 0.000 0.295 69 Y C 1.995 177.933 175.900 0.063 0.000 1.126 69 Y CA 1.819 59.970 58.100 0.084 0.000 1.154 69 Y CB -0.008 38.502 38.460 0.083 0.000 1.075 69 Y HN 0.467 nan 8.280 nan 0.000 0.534 70 T N -4.691 109.998 114.554 0.225 0.000 2.564 70 T HA 0.222 4.572 4.350 0.000 0.000 0.265 70 T C 0.468 175.217 174.700 0.081 0.000 0.908 70 T CA -0.374 61.803 62.100 0.128 0.000 1.166 70 T CB 0.963 69.901 68.868 0.118 0.000 1.497 70 T HN -0.133 nan 8.240 nan 0.000 0.484 71 D N -0.056 120.372 120.400 0.045 0.000 2.201 71 D HA 0.117 4.757 4.640 0.000 0.000 0.209 71 D C 2.274 178.548 176.300 -0.044 0.000 0.961 71 D CA 0.500 54.503 54.000 0.006 0.000 0.861 71 D CB 0.171 40.972 40.800 0.002 0.000 0.997 71 D HN 0.404 nan 8.370 nan 0.000 0.486 72 R N -0.243 120.234 120.500 -0.037 0.000 2.080 72 R HA -0.038 4.302 4.340 0.000 0.000 0.236 72 R C 0.997 177.059 176.300 -0.396 0.000 1.137 72 R CA 1.201 57.221 56.100 -0.134 0.000 0.943 72 R CB -0.010 30.312 30.300 0.035 0.000 0.846 72 R HN 0.308 nan 8.270 nan 0.000 0.431 73 H N 0.000 119.093 119.070 0.038 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.072 56.048 0.040 0.000 1.023 73 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496