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 3oar_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 0.000 176.533 176.600 -0.112 0.000 1.382 19 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 19 E CB 0.000 29.589 29.700 -0.186 0.000 0.812 20 I N 1.345 121.857 120.570 -0.097 0.000 2.756 20 I HA 0.009 4.179 4.170 0.000 0.000 0.262 20 I C -0.627 175.461 176.117 -0.048 0.000 1.225 20 I CA 1.329 62.581 61.300 -0.080 0.000 1.472 20 I CB 0.146 38.106 38.000 -0.066 0.000 1.094 20 I HN 0.010 nan 8.210 nan 0.000 0.454 21 D N -1.882 118.485 120.400 -0.055 0.000 2.661 21 D HA 0.110 4.750 4.640 0.000 0.000 0.228 21 D C -0.235 176.031 176.300 -0.057 0.000 1.210 21 D CA -0.360 53.594 54.000 -0.076 0.000 0.826 21 D CB 1.320 42.000 40.800 -0.201 0.000 1.542 21 D HN 0.051 nan 8.370 nan 0.000 0.447 22 Y N 0.384 120.671 120.300 -0.023 0.000 2.420 22 Y HA 0.072 4.622 4.550 0.000 0.000 0.292 22 Y C 1.905 177.804 175.900 -0.002 0.000 1.119 22 Y CA 0.607 58.699 58.100 -0.014 0.000 1.229 22 Y CB -0.212 38.248 38.460 -0.000 0.000 1.026 22 Y HN 0.171 nan 8.280 nan 0.000 0.554 23 K N 0.221 120.095 120.400 -0.875 0.000 2.442 23 K HA -0.149 4.171 4.320 0.000 0.000 0.198 23 K C 0.469 176.934 176.600 -0.226 0.000 1.042 23 K CA 1.249 57.203 56.287 -0.554 0.000 0.958 23 K CB -0.274 31.821 32.500 -0.675 0.000 0.766 23 K HN 0.242 nan 8.250 nan 0.000 0.474 24 D N 2.628 122.925 120.400 -0.173 0.000 2.841 24 D HA -0.024 4.616 4.640 0.000 0.000 0.244 24 D C 1.180 177.466 176.300 -0.025 0.000 1.228 24 D CA -0.141 53.812 54.000 -0.077 0.000 0.872 24 D CB -0.203 40.562 40.800 -0.058 0.000 1.082 24 D HN 0.457 nan 8.370 nan 0.000 0.457 25 I N -1.914 118.645 120.570 -0.019 0.000 2.953 25 I HA -0.219 3.951 4.170 0.000 0.000 0.271 25 I C 1.650 177.786 176.117 0.031 0.000 1.286 25 I CA 0.749 62.062 61.300 0.022 0.000 1.449 25 I CB 0.031 38.050 38.000 0.032 0.000 1.086 25 I HN 0.000 nan 8.210 nan 0.000 0.483 26 A N 1.688 124.520 122.820 0.020 0.000 1.902 26 A HA -0.187 4.133 4.320 0.000 0.000 0.217 26 A C 2.345 179.959 177.584 0.049 0.000 1.181 26 A CA 2.283 54.335 52.037 0.026 0.000 0.623 26 A CB -1.112 17.897 19.000 0.015 0.000 0.818 26 A HN 0.664 nan 8.150 nan 0.000 0.443 27 T N -3.731 110.864 114.554 0.070 0.000 3.060 27 T HA 0.255 4.605 4.350 0.000 0.000 0.249 27 T C 1.302 176.136 174.700 0.223 0.000 1.079 27 T CA 0.418 62.595 62.100 0.129 0.000 1.013 27 T CB -0.018 68.932 68.868 0.136 0.000 0.975 27 T HN 0.044 nan 8.240 nan 0.000 0.518 28 L N 1.852 123.167 121.223 0.154 0.000 2.209 28 L HA 0.242 4.582 4.340 0.000 0.000 0.207 28 L C 2.443 179.419 176.870 0.176 0.000 1.094 28 L CA 1.281 56.229 54.840 0.180 0.000 0.790 28 L CB -0.502 41.610 42.059 0.087 0.000 0.932 28 L HN 0.420 nan 8.230 nan 0.000 0.447 29 K N -1.004 119.459 120.400 0.104 0.000 2.442 29 K HA -0.188 4.132 4.320 0.000 0.000 0.198 29 K C 1.623 178.250 176.600 0.046 0.000 1.044 29 K CA 1.616 57.941 56.287 0.063 0.000 0.948 29 K CB -0.559 31.963 32.500 0.036 0.000 0.762 29 K HN 0.243 nan 8.250 nan 0.000 0.472 30 N N 0.012 118.748 118.700 0.060 0.000 2.354 30 N HA -0.090 4.650 4.740 0.000 0.000 0.179 30 N C 0.053 175.436 175.510 -0.212 0.000 1.021 30 N CA 0.513 53.499 53.050 -0.106 0.000 0.887 30 N CB 0.176 38.545 38.487 -0.197 0.000 0.974 30 N HN 0.271 nan 8.380 nan 0.000 0.437 31 Y N 0.368 120.674 120.300 0.009 0.000 2.756 31 Y HA 0.334 4.884 4.550 0.000 0.000 0.300 31 Y C -0.732 175.170 175.900 0.003 0.000 1.113 31 Y CA -0.843 57.263 58.100 0.010 0.000 1.291 31 Y CB -0.051 38.420 38.460 0.019 0.000 1.175 31 Y HN 0.060 nan 8.280 nan 0.000 0.534 32 I N -2.673 117.953 120.570 0.094 0.000 2.644 32 I HA 0.513 4.683 4.170 0.000 0.000 0.291 32 I C 0.112 176.242 176.117 0.022 0.000 1.180 32 I CA -1.138 60.194 61.300 0.054 0.000 1.040 32 I CB 1.329 39.353 38.000 0.041 0.000 1.255 32 I HN 0.018 nan 8.210 nan 0.000 0.422 33 T N 1.103 115.666 114.554 0.015 0.000 2.856 33 T HA 0.092 4.442 4.350 0.000 0.000 0.329 33 T C 0.579 175.281 174.700 0.003 0.000 1.094 33 T CA -0.097 62.006 62.100 0.005 0.000 1.112 33 T CB 0.419 69.290 68.868 0.006 0.000 1.009 33 T HN 0.696 nan 8.240 nan 0.000 0.550 34 E N 1.041 121.240 120.200 -0.001 0.000 2.322 34 E HA 0.066 4.416 4.350 0.000 0.000 0.195 34 E C 1.238 177.839 176.600 0.001 0.000 1.198 34 E CA 0.226 56.626 56.400 -0.001 0.000 1.132 34 E CB -0.336 29.361 29.700 -0.004 0.000 1.213 34 E HN 0.841 nan 8.360 nan 0.000 0.450 35 S N -2.547 113.155 115.700 0.003 0.000 2.632 35 S HA 0.357 4.827 4.470 0.000 0.000 0.237 35 S C 1.424 176.030 174.600 0.010 0.000 1.037 35 S CA 0.241 58.444 58.200 0.006 0.000 1.009 35 S CB 1.103 64.306 63.200 0.006 0.000 0.974 35 S HN 0.250 nan 8.310 nan 0.000 0.544 36 G N 1.260 110.064 108.800 0.006 0.000 2.284 36 G HA2 -0.165 3.795 3.960 0.000 0.000 0.201 36 G HA3 -0.165 3.795 3.960 0.000 0.000 0.201 36 G C -0.129 174.764 174.900 -0.012 0.000 0.998 36 G CA -0.384 44.715 45.100 -0.000 0.000 0.651 36 G HN 0.519 nan 8.290 nan 0.000 0.489 37 K N 0.713 121.112 120.400 -0.002 0.000 2.154 37 K HA 0.619 4.939 4.320 0.000 0.000 0.264 37 K C 0.795 177.399 176.600 0.007 0.000 1.008 37 K CA -0.541 55.745 56.287 -0.002 0.000 0.937 37 K CB 1.280 33.784 32.500 0.007 0.000 1.002 37 K HN 0.257 nan 8.250 nan 0.000 0.469 38 I N 1.925 122.500 120.570 0.008 0.000 2.696 38 I HA -0.010 4.160 4.170 0.000 0.000 0.284 38 I C 0.026 176.169 176.117 0.043 0.000 1.129 38 I CA -0.467 60.852 61.300 0.031 0.000 1.410 38 I CB 0.712 38.726 38.000 0.024 0.000 1.399 38 I HN 0.189 nan 8.210 nan 0.000 0.579 39 V N 6.467 126.423 119.914 0.071 0.000 2.439 39 V HA 0.243 4.363 4.120 0.000 0.000 0.282 39 V C -2.127 174.010 176.094 0.073 0.000 1.039 39 V CA -1.818 60.520 62.300 0.064 0.000 0.913 39 V CB 0.952 32.811 31.823 0.060 0.000 0.983 39 V HN 0.610 nan 8.190 nan 0.000 0.460 40 P HA 0.058 nan 4.420 nan 0.000 0.265 40 P C 1.008 178.343 177.300 0.059 0.000 1.193 40 P CA 0.152 63.280 63.100 0.047 0.000 0.765 40 P CB 0.607 32.326 31.700 0.031 0.000 0.823 41 S N 4.321 120.059 115.700 0.062 0.000 2.400 41 S HA -0.258 4.212 4.470 0.000 0.000 0.232 41 S C 1.511 176.139 174.600 0.047 0.000 1.025 41 S CA 0.976 59.217 58.200 0.068 0.000 0.993 41 S CB -0.786 62.449 63.200 0.059 0.000 0.808 41 S HN 0.571 nan 8.310 nan 0.000 0.478 42 R N 0.376 120.896 120.500 0.034 0.000 2.293 42 R HA 0.075 4.415 4.340 0.000 0.000 0.219 42 R C 1.410 177.721 176.300 0.018 0.000 1.091 42 R CA 0.994 57.108 56.100 0.022 0.000 1.004 42 R CB -0.515 29.796 30.300 0.018 0.000 0.865 42 R HN 0.393 nan 8.270 nan 0.000 0.469 43 I N 1.317 121.901 120.570 0.023 0.000 2.899 43 I HA -0.089 4.081 4.170 0.000 0.000 0.257 43 I C 2.512 178.634 176.117 0.009 0.000 1.115 43 I CA 1.546 62.853 61.300 0.012 0.000 1.451 43 I CB -1.163 36.843 38.000 0.010 0.000 1.251 43 I HN 0.261 nan 8.210 nan 0.000 0.456 44 T N -0.603 113.966 114.554 0.025 0.000 3.072 44 T HA 0.029 4.379 4.350 0.000 0.000 0.266 44 T C 1.640 176.359 174.700 0.032 0.000 1.127 44 T CA 1.139 63.250 62.100 0.018 0.000 1.107 44 T CB -0.348 68.556 68.868 0.059 0.000 0.910 44 T HN 0.569 nan 8.240 nan 0.000 0.513 45 G N 0.785 109.606 108.800 0.035 0.000 2.168 45 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 45 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 45 G C 0.291 175.211 174.900 0.035 0.000 0.977 45 G CA 0.709 45.824 45.100 0.025 0.000 0.659 45 G HN 1.021 nan 8.290 nan 0.000 0.533 46 T N 1.341 115.940 114.554 0.076 0.000 2.928 46 T HA 0.406 4.756 4.350 0.000 0.000 0.305 46 T C 1.502 176.224 174.700 0.038 0.000 1.035 46 T CA 0.523 62.674 62.100 0.085 0.000 1.145 46 T CB 0.186 69.159 68.868 0.175 0.000 0.963 46 T HN 0.789 nan 8.240 nan 0.000 0.545 47 R N 3.634 124.124 120.500 -0.017 0.000 2.905 47 R HA 0.373 4.713 4.340 0.000 0.000 0.273 47 R C 1.447 177.771 176.300 0.040 0.000 1.033 47 R CA -0.060 56.027 56.100 -0.023 0.000 1.182 47 R CB -0.133 30.103 30.300 -0.108 0.000 1.097 47 R HN 0.636 nan 8.270 nan 0.000 0.504 48 A N 1.110 123.956 122.820 0.043 0.000 1.832 48 A HA -0.144 4.176 4.320 0.000 0.000 0.214 48 A C 2.144 179.783 177.584 0.090 0.000 1.204 48 A CA 1.429 53.501 52.037 0.057 0.000 0.606 48 A CB -0.641 18.382 19.000 0.039 0.000 0.849 48 A HN 0.867 nan 8.150 nan 0.000 0.445 49 K N -1.054 119.415 120.400 0.114 0.000 2.089 49 K HA -0.224 4.096 4.320 0.000 0.000 0.210 49 K C 1.860 178.556 176.600 0.159 0.000 1.048 49 K CA 2.147 58.512 56.287 0.130 0.000 0.926 49 K CB -0.443 32.152 32.500 0.158 0.000 0.714 49 K HN 0.672 nan 8.250 nan 0.000 0.448 50 Y N 0.649 120.937 120.300 -0.020 0.000 2.145 50 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 50 Y C 2.854 178.718 175.900 -0.060 0.000 1.145 50 Y CA 1.387 59.463 58.100 -0.040 0.000 1.148 50 Y CB -0.229 38.208 38.460 -0.037 0.000 0.981 50 Y HN 0.261 nan 8.280 nan 0.000 0.507 51 Q N 1.121 120.998 119.800 0.128 0.000 2.173 51 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 51 Q C 1.877 177.882 176.000 0.008 0.000 0.989 51 Q CA 1.896 57.727 55.803 0.048 0.000 0.872 51 Q CB -0.174 28.599 28.738 0.058 0.000 0.909 51 Q HN 0.355 nan 8.270 nan 0.000 0.420 52 R N -0.490 120.019 120.500 0.014 0.000 2.062 52 R HA -0.101 4.239 4.340 0.000 0.000 0.231 52 R C 2.495 178.774 176.300 -0.034 0.000 1.136 52 R CA 1.568 57.664 56.100 -0.006 0.000 0.948 52 R CB -0.459 29.842 30.300 0.001 0.000 0.845 52 R HN 0.465 nan 8.270 nan 0.000 0.430 53 Q N 0.651 120.415 119.800 -0.061 0.000 2.156 53 Q HA -0.235 4.105 4.340 0.000 0.000 0.211 53 Q C 2.147 178.092 176.000 -0.092 0.000 0.995 53 Q CA 1.471 57.215 55.803 -0.099 0.000 0.877 53 Q CB -0.302 28.322 28.738 -0.191 0.000 0.920 53 Q HN 0.163 nan 8.270 nan 0.000 0.416 54 L N 0.576 121.736 121.223 -0.106 0.000 1.948 54 L HA -0.158 4.182 4.340 0.000 0.000 0.212 54 L C 2.334 179.159 176.870 -0.075 0.000 1.074 54 L CA 2.257 57.015 54.840 -0.136 0.000 0.753 54 L CB -1.251 40.680 42.059 -0.213 0.000 0.888 54 L HN 0.175 nan 8.230 nan 0.000 0.432 55 A N -0.470 122.321 122.820 -0.047 0.000 1.915 55 A HA -0.305 4.015 4.320 0.000 0.000 0.220 55 A C 2.328 179.905 177.584 -0.012 0.000 1.198 55 A CA 2.137 54.163 52.037 -0.020 0.000 0.647 55 A CB -0.654 18.342 19.000 -0.006 0.000 0.825 55 A HN 0.486 nan 8.150 nan 0.000 0.456 56 R N -0.735 119.756 120.500 -0.015 0.000 2.154 56 R HA -0.255 4.085 4.340 0.000 0.000 0.236 56 R C 2.530 178.831 176.300 0.002 0.000 1.121 56 R CA 1.828 57.922 56.100 -0.011 0.000 0.915 56 R CB -1.558 28.727 30.300 -0.024 0.000 0.856 56 R HN 0.591 nan 8.270 nan 0.000 0.431 57 A N 1.406 124.233 122.820 0.012 0.000 1.884 57 A HA -0.221 4.099 4.320 0.000 0.000 0.219 57 A C 2.457 180.082 177.584 0.069 0.000 1.197 57 A CA 2.184 54.264 52.037 0.072 0.000 0.637 57 A CB -0.881 18.169 19.000 0.083 0.000 0.827 57 A HN 0.359 nan 8.150 nan 0.000 0.450 58 I N -0.666 119.920 120.570 0.027 0.000 2.248 58 I HA -0.347 3.823 4.170 0.000 0.000 0.248 58 I C 2.494 178.598 176.117 -0.021 0.000 1.107 58 I CA 2.020 63.324 61.300 0.007 0.000 1.373 58 I CB -0.362 37.630 38.000 -0.014 0.000 1.055 58 I HN 0.345 nan 8.210 nan 0.000 0.418 59 K N 0.555 120.962 120.400 0.011 0.000 2.025 59 K HA -0.109 4.211 4.320 0.000 0.000 0.207 59 K C 2.267 179.012 176.600 0.240 0.000 1.049 59 K CA 1.167 57.507 56.287 0.089 0.000 0.933 59 K CB -0.172 32.425 32.500 0.163 0.000 0.714 59 K HN 0.261 nan 8.250 nan 0.000 0.438 60 R N 0.661 121.227 120.500 0.110 0.000 2.097 60 R HA -0.161 4.179 4.340 0.000 0.000 0.236 60 R C 2.468 178.797 176.300 0.048 0.000 1.135 60 R CA 1.594 57.692 56.100 -0.004 0.000 0.934 60 R CB -0.678 29.429 30.300 -0.322 0.000 0.846 60 R HN 0.207 nan 8.270 nan 0.000 0.431 61 A N 1.388 124.260 122.820 0.085 0.000 1.986 61 A HA -0.214 4.106 4.320 0.000 0.000 0.220 61 A C 2.157 179.790 177.584 0.082 0.000 1.171 61 A CA 1.493 53.628 52.037 0.162 0.000 0.640 61 A CB -0.459 18.652 19.000 0.184 0.000 0.811 61 A HN 0.269 nan 8.150 nan 0.000 0.451 62 R N -1.760 118.723 120.500 -0.029 0.000 2.073 62 R HA -0.168 4.172 4.340 0.000 0.000 0.234 62 R C 1.948 178.254 176.300 0.009 0.000 1.134 62 R CA 1.951 57.934 56.100 -0.195 0.000 0.952 62 R CB -0.549 29.277 30.300 -0.789 0.000 0.850 62 R HN 0.693 nan 8.270 nan 0.000 0.433 63 Y N 0.494 120.881 120.300 0.144 0.000 2.403 63 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 63 Y C 1.696 177.650 175.900 0.090 0.000 1.143 63 Y CA 0.679 58.877 58.100 0.162 0.000 1.257 63 Y CB -0.048 38.459 38.460 0.079 0.000 0.984 63 Y HN 0.018 nan 8.280 nan 0.000 0.550 64 L N -1.172 120.168 121.223 0.194 0.000 2.685 64 L HA 0.113 4.453 4.340 0.000 0.000 0.233 64 L C 1.023 177.964 176.870 0.117 0.000 1.173 64 L CA 0.005 54.928 54.840 0.139 0.000 0.961 64 L CB -0.285 41.859 42.059 0.142 0.000 1.217 64 L HN -0.009 nan 8.230 nan 0.000 0.478 65 S N 0.230 115.998 115.700 0.114 0.000 3.521 65 S HA -0.173 4.297 4.470 0.000 0.000 0.362 65 S C 1.351 175.999 174.600 0.080 0.000 1.044 65 S CA 0.338 58.593 58.200 0.092 0.000 1.091 65 S CB -0.822 62.422 63.200 0.073 0.000 0.908 65 S HN 0.401 nan 8.310 nan 0.000 0.473 66 L N -1.133 120.143 121.223 0.088 0.000 2.145 66 L HA 0.215 4.555 4.340 0.000 0.000 0.201 66 L C 1.190 178.094 176.870 0.056 0.000 1.075 66 L CA 1.058 55.946 54.840 0.080 0.000 0.773 66 L CB -0.186 41.942 42.059 0.115 0.000 0.936 66 L HN 0.337 nan 8.230 nan 0.000 0.451 67 L N 0.143 121.390 121.223 0.041 0.000 2.332 67 L HA 0.433 4.773 4.340 0.000 0.000 0.269 67 L C -2.362 174.511 176.870 0.004 0.000 1.016 67 L CA -1.833 53.013 54.840 0.011 0.000 0.809 67 L CB 1.525 43.574 42.059 -0.017 0.000 1.280 67 L HN -0.135 nan 8.230 nan 0.000 0.447 68 P HA 0.233 nan 4.420 nan 0.000 0.290 68 P C -0.587 176.718 177.300 0.009 0.000 1.275 68 P CA -0.419 62.712 63.100 0.051 0.000 0.841 68 P CB 1.428 33.158 31.700 0.051 0.000 1.042 69 Y N 0.426 120.694 120.300 -0.054 0.000 2.228 69 Y HA -0.037 4.513 4.550 0.000 0.000 0.267 69 Y C 2.359 178.242 175.900 -0.028 0.000 1.072 69 Y CA 1.779 59.839 58.100 -0.067 0.000 1.068 69 Y CB -0.876 37.529 38.460 -0.091 0.000 1.015 69 Y HN 0.308 nan 8.280 nan 0.000 0.474 70 T N -1.479 113.198 114.554 0.204 0.000 3.051 70 T HA 0.012 4.362 4.350 0.000 0.000 0.356 70 T C 0.693 175.444 174.700 0.085 0.000 1.204 70 T CA 0.532 62.703 62.100 0.119 0.000 0.990 70 T CB 0.247 69.189 68.868 0.123 0.000 1.628 70 T HN 0.314 nan 8.240 nan 0.000 0.550 71 D N -1.740 118.698 120.400 0.065 0.000 3.050 71 D HA 0.146 4.786 4.640 0.000 0.000 0.281 71 D C 2.318 178.622 176.300 0.006 0.000 1.246 71 D CA 0.152 54.172 54.000 0.032 0.000 1.073 71 D CB 0.027 40.834 40.800 0.013 0.000 1.382 71 D HN 0.496 nan 8.370 nan 0.000 0.433 72 R N 0.276 120.755 120.500 -0.035 0.000 2.134 72 R HA -0.162 4.178 4.340 0.000 0.000 0.248 72 R C 0.312 176.443 176.300 -0.283 0.000 1.143 72 R CA 1.220 57.207 56.100 -0.188 0.000 0.957 72 R CB -1.604 28.519 30.300 -0.295 0.000 0.867 72 R HN 0.372 nan 8.270 nan 0.000 0.441 73 H N 0.000 119.076 119.070 0.010 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.052 56.048 0.007 0.000 1.023 73 H CB 0.000 29.763 29.762 0.001 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496