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 3ofa_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 0.000 176.466 176.600 -0.224 0.000 1.382 19 E CA 0.000 56.276 56.400 -0.206 0.000 0.976 19 E CB 0.000 29.572 29.700 -0.213 0.000 0.812 20 I N -0.316 120.156 120.570 -0.162 0.000 4.070 20 I HA 0.464 4.634 4.170 -0.000 0.000 0.328 20 I C 0.107 176.166 176.117 -0.096 0.000 1.298 20 I CA -0.086 61.130 61.300 -0.141 0.000 1.173 20 I CB 0.848 38.777 38.000 -0.119 0.000 1.051 20 I HN -0.135 nan 8.210 nan 0.000 0.409 21 D N -0.388 119.955 120.400 -0.096 0.000 2.736 21 D HA 0.218 4.858 4.640 -0.000 0.000 0.223 21 D C -0.359 175.876 176.300 -0.108 0.000 1.231 21 D CA -0.637 53.284 54.000 -0.132 0.000 0.818 21 D CB 1.383 42.054 40.800 -0.215 0.000 1.587 21 D HN 0.130 nan 8.370 nan 0.000 0.463 22 Y N 0.533 120.815 120.300 -0.030 0.000 2.477 22 Y HA 0.349 4.899 4.550 -0.000 0.000 0.303 22 Y C 1.073 176.964 175.900 -0.015 0.000 1.202 22 Y CA 0.284 58.372 58.100 -0.021 0.000 1.282 22 Y CB 0.061 38.516 38.460 -0.008 0.000 1.071 22 Y HN 0.102 nan 8.280 nan 0.000 0.510 23 K N -0.057 120.149 120.400 -0.323 0.000 2.367 23 K HA 0.081 4.401 4.320 -0.000 0.000 0.195 23 K C -0.295 176.240 176.600 -0.108 0.000 1.060 23 K CA 0.307 56.446 56.287 -0.246 0.000 1.022 23 K CB 0.282 32.548 32.500 -0.391 0.000 0.894 23 K HN 0.211 nan 8.250 nan 0.000 0.540 24 D N 2.375 122.724 120.400 -0.085 0.000 2.948 24 D HA -0.007 4.633 4.640 -0.000 0.000 0.241 24 D C 1.248 177.548 176.300 -0.000 0.000 1.198 24 D CA 0.089 54.068 54.000 -0.036 0.000 0.926 24 D CB -0.405 40.380 40.800 -0.024 0.000 1.151 24 D HN 0.311 nan 8.370 nan 0.000 0.441 25 I N -2.687 117.883 120.570 -0.000 0.000 2.479 25 I HA -0.306 3.864 4.170 -0.000 0.000 0.258 25 I C 1.892 178.023 176.117 0.023 0.000 1.165 25 I CA 1.095 62.406 61.300 0.017 0.000 1.422 25 I CB -0.228 37.779 38.000 0.012 0.000 1.087 25 I HN 0.085 nan 8.210 nan 0.000 0.441 26 A N 0.591 123.421 122.820 0.017 0.000 2.123 26 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 26 A C 2.195 179.802 177.584 0.037 0.000 1.152 26 A CA 1.458 53.507 52.037 0.020 0.000 0.728 26 A CB -0.565 18.441 19.000 0.009 0.000 0.814 26 A HN 0.495 nan 8.150 nan 0.000 0.464 27 T N -0.389 114.199 114.554 0.057 0.000 3.033 27 T HA 0.078 4.428 4.350 -0.000 0.000 0.248 27 T C 1.577 176.397 174.700 0.199 0.000 1.040 27 T CA 0.530 62.695 62.100 0.108 0.000 1.133 27 T CB -0.149 68.779 68.868 0.100 0.000 0.895 27 T HN 0.192 nan 8.240 nan 0.000 0.465 28 L N 2.400 123.711 121.223 0.147 0.000 2.083 28 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 28 L C 2.323 179.320 176.870 0.212 0.000 1.083 28 L CA 1.623 56.572 54.840 0.181 0.000 0.752 28 L CB -0.675 41.432 42.059 0.081 0.000 0.899 28 L HN 0.381 nan 8.230 nan 0.000 0.433 29 K N -0.904 119.563 120.400 0.111 0.000 2.519 29 K HA -0.145 4.175 4.320 -0.000 0.000 0.196 29 K C 0.945 177.564 176.600 0.033 0.000 1.041 29 K CA 1.470 57.795 56.287 0.063 0.000 0.954 29 K CB -0.695 31.821 32.500 0.027 0.000 0.774 29 K HN 0.400 nan 8.250 nan 0.000 0.480 30 N N -0.255 118.464 118.700 0.031 0.000 2.362 30 N HA 0.043 4.783 4.740 -0.000 0.000 0.211 30 N C -0.709 174.472 175.510 -0.548 0.000 1.170 30 N CA -0.066 52.848 53.050 -0.227 0.000 0.828 30 N CB 0.236 38.541 38.487 -0.304 0.000 1.034 30 N HN 0.260 nan 8.380 nan 0.000 0.475 31 Y N -0.159 120.148 120.300 0.011 0.000 2.890 31 Y HA 0.282 4.832 4.550 -0.000 0.000 0.266 31 Y C -0.360 175.547 175.900 0.012 0.000 1.090 31 Y CA -0.750 57.360 58.100 0.016 0.000 1.258 31 Y CB 0.467 38.941 38.460 0.023 0.000 1.346 31 Y HN -0.009 nan 8.280 nan 0.000 0.578 32 I N -2.571 118.058 120.570 0.099 0.000 2.582 32 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 32 I C 0.191 176.323 176.117 0.025 0.000 1.066 32 I CA -0.904 60.433 61.300 0.062 0.000 1.053 32 I CB 2.079 40.110 38.000 0.052 0.000 1.241 32 I HN -0.095 nan 8.210 nan 0.000 0.421 33 T N 2.423 116.990 114.554 0.022 0.000 2.640 33 T HA 0.062 4.412 4.350 -0.000 0.000 0.316 33 T C 1.155 175.858 174.700 0.005 0.000 1.036 33 T CA 0.611 62.716 62.100 0.009 0.000 1.009 33 T CB 0.475 69.349 68.868 0.010 0.000 1.017 33 T HN 0.843 nan 8.240 nan 0.000 0.530 34 E N 0.482 120.682 120.200 0.000 0.000 2.085 34 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 34 E C 2.212 178.812 176.600 0.000 0.000 0.994 34 E CA 1.534 57.934 56.400 -0.001 0.000 0.801 34 E CB -0.283 29.416 29.700 -0.003 0.000 0.743 34 E HN 0.739 nan 8.360 nan 0.000 0.453 35 S N -0.199 115.502 115.700 0.002 0.000 2.603 35 S HA 0.123 4.593 4.470 -0.000 0.000 0.229 35 S C 1.638 176.243 174.600 0.007 0.000 0.972 35 S CA 0.372 58.574 58.200 0.002 0.000 0.935 35 S CB 0.108 63.310 63.200 0.002 0.000 0.769 35 S HN 0.488 nan 8.310 nan 0.000 0.536 36 G N 1.077 109.882 108.800 0.008 0.000 2.179 36 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 36 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 36 G C -0.050 174.862 174.900 0.020 0.000 0.977 36 G CA 0.161 45.266 45.100 0.008 0.000 0.641 36 G HN 0.565 nan 8.290 nan 0.000 0.533 37 K N 0.737 121.152 120.400 0.025 0.000 2.379 37 K HA 0.444 4.763 4.320 -0.000 0.000 0.284 37 K C 1.277 177.902 176.600 0.042 0.000 1.044 37 K CA -0.506 55.801 56.287 0.034 0.000 0.974 37 K CB 0.838 33.354 32.500 0.028 0.000 0.962 37 K HN 0.353 nan 8.250 nan 0.000 0.474 38 I N 2.814 123.413 120.570 0.050 0.000 2.948 38 I HA -0.137 4.033 4.170 -0.000 0.000 0.303 38 I C 0.201 176.358 176.117 0.067 0.000 1.224 38 I CA 0.193 61.532 61.300 0.065 0.000 1.442 38 I CB 0.190 38.227 38.000 0.061 0.000 1.328 38 I HN 0.231 nan 8.210 nan 0.000 0.578 39 V N 7.460 127.430 119.914 0.092 0.000 2.394 39 V HA 0.276 4.396 4.120 -0.000 0.000 0.282 39 V C -1.833 174.317 176.094 0.092 0.000 1.031 39 V CA -1.696 60.654 62.300 0.082 0.000 0.881 39 V CB 1.096 32.965 31.823 0.077 0.000 0.982 39 V HN 0.639 nan 8.190 nan 0.000 0.451 40 P HA 0.113 nan 4.420 nan 0.000 0.270 40 P C 0.658 178.000 177.300 0.070 0.000 1.223 40 P CA -0.026 63.110 63.100 0.060 0.000 0.785 40 P CB 0.763 32.489 31.700 0.042 0.000 0.923 41 S N 1.487 117.227 115.700 0.065 0.000 2.447 41 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 41 S C 1.656 176.286 174.600 0.049 0.000 1.006 41 S CA 0.887 59.128 58.200 0.068 0.000 0.957 41 S CB -0.625 62.608 63.200 0.055 0.000 0.773 41 S HN 0.607 nan 8.310 nan 0.000 0.507 42 R N 0.614 121.136 120.500 0.038 0.000 2.341 42 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 42 R C 1.008 177.323 176.300 0.025 0.000 1.082 42 R CA 0.908 57.024 56.100 0.027 0.000 1.017 42 R CB -0.290 30.023 30.300 0.022 0.000 0.860 42 R HN 0.335 nan 8.270 nan 0.000 0.473 43 I N 0.620 121.209 120.570 0.032 0.000 4.530 43 I HA -0.038 4.132 4.170 -0.000 0.000 0.318 43 I C 1.911 178.042 176.117 0.023 0.000 1.257 43 I CA 1.059 62.372 61.300 0.023 0.000 1.301 43 I CB 0.047 38.059 38.000 0.020 0.000 1.297 43 I HN 0.256 nan 8.210 nan 0.000 0.451 44 T N -1.724 112.860 114.554 0.050 0.000 3.054 44 T HA 0.161 4.511 4.350 -0.000 0.000 0.259 44 T C 1.719 176.458 174.700 0.066 0.000 1.092 44 T CA 0.905 63.041 62.100 0.060 0.000 1.121 44 T CB 0.062 69.029 68.868 0.165 0.000 0.912 44 T HN 0.414 nan 8.240 nan 0.000 0.489 45 G N 1.169 110.003 108.800 0.057 0.000 2.196 45 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.268 45 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.268 45 G C 0.338 175.269 174.900 0.053 0.000 0.975 45 G CA 0.715 45.840 45.100 0.042 0.000 0.648 45 G HN 0.938 nan 8.290 nan 0.000 0.538 46 T N 0.943 115.556 114.554 0.099 0.000 2.908 46 T HA 0.348 4.698 4.350 -0.000 0.000 0.325 46 T C 1.636 176.359 174.700 0.038 0.000 1.092 46 T CA 0.314 62.479 62.100 0.108 0.000 1.125 46 T CB 0.285 69.262 68.868 0.182 0.000 1.016 46 T HN 0.416 nan 8.240 nan 0.000 0.550 47 R N 2.111 122.597 120.500 -0.023 0.000 3.151 47 R HA 0.275 4.615 4.340 -0.000 0.000 0.283 47 R C 1.647 177.939 176.300 -0.014 0.000 1.140 47 R CA 0.437 56.490 56.100 -0.078 0.000 1.162 47 R CB -0.968 29.176 30.300 -0.260 0.000 1.121 47 R HN 0.795 nan 8.270 nan 0.000 0.552 48 A N 0.406 123.213 122.820 -0.020 0.000 1.862 48 A HA -0.049 4.271 4.320 -0.000 0.000 0.211 48 A C 2.166 179.786 177.584 0.060 0.000 1.220 48 A CA 1.255 53.303 52.037 0.019 0.000 0.616 48 A CB -0.368 18.636 19.000 0.008 0.000 0.878 48 A HN 0.612 nan 8.150 nan 0.000 0.453 49 K N -1.221 119.229 120.400 0.082 0.000 2.097 49 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 49 K C 1.759 178.510 176.600 0.251 0.000 1.049 49 K CA 1.739 58.121 56.287 0.159 0.000 0.933 49 K CB -0.361 32.261 32.500 0.203 0.000 0.717 49 K HN 0.672 nan 8.250 nan 0.000 0.442 50 Y N -0.252 120.036 120.300 -0.020 0.000 2.220 50 Y HA -0.225 4.325 4.550 -0.000 0.000 0.291 50 Y C 2.570 178.431 175.900 -0.064 0.000 1.129 50 Y CA 0.623 58.696 58.100 -0.044 0.000 1.161 50 Y CB 0.047 38.478 38.460 -0.049 0.000 0.997 50 Y HN 0.217 nan 8.280 nan 0.000 0.522 51 Q N 1.209 121.078 119.800 0.115 0.000 2.152 51 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 51 Q C 1.886 177.898 176.000 0.019 0.000 0.985 51 Q CA 1.636 57.463 55.803 0.040 0.000 0.863 51 Q CB -0.079 28.691 28.738 0.053 0.000 0.904 51 Q HN 0.334 nan 8.270 nan 0.000 0.422 52 R N -0.287 120.233 120.500 0.033 0.000 2.082 52 R HA -0.143 4.197 4.340 -0.000 0.000 0.228 52 R C 2.446 178.743 176.300 -0.005 0.000 1.140 52 R CA 1.691 57.803 56.100 0.020 0.000 0.920 52 R CB -0.677 29.640 30.300 0.027 0.000 0.828 52 R HN 0.433 nan 8.270 nan 0.000 0.430 53 Q N 0.572 120.359 119.800 -0.022 0.000 2.156 53 Q HA -0.229 4.111 4.340 -0.000 0.000 0.211 53 Q C 2.213 178.162 176.000 -0.085 0.000 0.995 53 Q CA 1.360 57.120 55.803 -0.072 0.000 0.877 53 Q CB -0.267 28.375 28.738 -0.159 0.000 0.920 53 Q HN 0.221 nan 8.270 nan 0.000 0.416 54 L N 0.496 121.655 121.223 -0.107 0.000 1.941 54 L HA -0.250 4.090 4.340 -0.000 0.000 0.224 54 L C 2.396 179.225 176.870 -0.069 0.000 1.081 54 L CA 2.395 57.146 54.840 -0.148 0.000 0.784 54 L CB -1.650 40.285 42.059 -0.206 0.000 0.894 54 L HN 0.257 nan 8.230 nan 0.000 0.436 55 A N -0.454 122.348 122.820 -0.031 0.000 1.927 55 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 55 A C 2.441 180.040 177.584 0.026 0.000 1.185 55 A CA 2.333 54.376 52.037 0.010 0.000 0.639 55 A CB -0.723 18.293 19.000 0.026 0.000 0.820 55 A HN 0.549 nan 8.150 nan 0.000 0.451 56 R N -0.488 120.020 120.500 0.014 0.000 2.096 56 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 56 R C 2.022 178.345 176.300 0.038 0.000 1.139 56 R CA 1.922 58.037 56.100 0.024 0.000 0.952 56 R CB -0.396 29.907 30.300 0.005 0.000 0.854 56 R HN 0.456 nan 8.270 nan 0.000 0.436 57 A N -0.306 122.535 122.820 0.035 0.000 2.195 57 A HA 0.155 4.475 4.320 -0.000 0.000 0.210 57 A C 1.878 179.513 177.584 0.085 0.000 1.165 57 A CA 0.177 52.267 52.037 0.088 0.000 0.806 57 A CB -0.076 18.979 19.000 0.092 0.000 0.847 57 A HN 0.331 nan 8.150 nan 0.000 0.482 58 I N -0.363 120.231 120.570 0.041 0.000 2.188 58 I HA -0.204 3.966 4.170 -0.000 0.000 0.237 58 I C 2.331 178.456 176.117 0.014 0.000 1.073 58 I CA 1.255 62.571 61.300 0.026 0.000 1.359 58 I CB -0.371 37.639 38.000 0.017 0.000 1.083 58 I HN 0.198 nan 8.210 nan 0.000 0.412 59 K N 0.783 121.213 120.400 0.051 0.000 2.000 59 K HA -0.270 4.050 4.320 -0.000 0.000 0.218 59 K C 2.194 178.898 176.600 0.174 0.000 1.053 59 K CA 1.850 58.196 56.287 0.099 0.000 0.946 59 K CB -0.400 32.247 32.500 0.245 0.000 0.723 59 K HN 0.083 nan 8.250 nan 0.000 0.446 60 R N 0.307 120.913 120.500 0.176 0.000 2.196 60 R HA -0.293 4.047 4.340 -0.000 0.000 0.259 60 R C 2.206 178.513 176.300 0.011 0.000 1.154 60 R CA 1.988 58.131 56.100 0.072 0.000 0.976 60 R CB -0.370 29.898 30.300 -0.054 0.000 0.888 60 R HN 0.382 nan 8.270 nan 0.000 0.453 61 A N 0.044 122.885 122.820 0.034 0.000 1.898 61 A HA -0.096 4.223 4.320 -0.000 0.000 0.214 61 A C 2.052 179.594 177.584 -0.070 0.000 1.183 61 A CA 1.236 53.297 52.037 0.041 0.000 0.622 61 A CB -0.264 18.782 19.000 0.077 0.000 0.824 61 A HN 0.318 nan 8.150 nan 0.000 0.444 62 R N -1.436 118.932 120.500 -0.221 0.000 2.073 62 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 62 R C 1.816 177.870 176.300 -0.410 0.000 1.134 62 R CA 1.809 57.566 56.100 -0.571 0.000 0.952 62 R CB -0.630 28.956 30.300 -1.190 0.000 0.850 62 R HN 0.614 nan 8.270 nan 0.000 0.433 63 Y N 0.519 120.788 120.300 -0.052 0.000 2.465 63 Y HA -0.103 4.447 4.550 -0.000 0.000 0.289 63 Y C 1.604 177.510 175.900 0.010 0.000 1.150 63 Y CA 0.833 58.981 58.100 0.080 0.000 1.293 63 Y CB -0.022 38.479 38.460 0.068 0.000 0.977 63 Y HN 0.043 nan 8.280 nan 0.000 0.556 64 L N -1.168 120.102 121.223 0.079 0.000 2.700 64 L HA 0.122 4.462 4.340 -0.000 0.000 0.234 64 L C 1.261 178.144 176.870 0.021 0.000 1.156 64 L CA 0.195 55.064 54.840 0.048 0.000 0.946 64 L CB -0.054 42.027 42.059 0.038 0.000 1.216 64 L HN 0.099 nan 8.230 nan 0.000 0.493 65 S N 0.129 115.815 115.700 -0.022 0.000 3.533 65 S HA -0.200 4.270 4.470 -0.000 0.000 0.347 65 S C 1.007 175.587 174.600 -0.033 0.000 1.101 65 S CA 0.514 58.688 58.200 -0.043 0.000 1.009 65 S CB -1.120 62.077 63.200 -0.005 0.000 0.916 65 S HN 0.483 nan 8.310 nan 0.000 0.496 66 L N -0.522 120.683 121.223 -0.030 0.000 2.446 66 L HA 0.401 4.741 4.340 -0.000 0.000 0.219 66 L C 0.996 177.843 176.870 -0.038 0.000 1.116 66 L CA 0.606 55.442 54.840 -0.007 0.000 0.844 66 L CB 0.075 42.158 42.059 0.040 0.000 0.970 66 L HN 0.429 nan 8.230 nan 0.000 0.457 67 L N -1.108 120.056 121.223 -0.098 0.000 2.469 67 L HA 0.448 4.788 4.340 -0.000 0.000 0.256 67 L C -2.622 174.121 176.870 -0.212 0.000 1.006 67 L CA -1.623 53.143 54.840 -0.123 0.000 0.832 67 L CB 2.800 44.789 42.059 -0.117 0.000 1.421 67 L HN -0.284 nan 8.230 nan 0.000 0.410 68 P HA 0.282 nan 4.420 nan 0.000 0.285 68 P C -0.560 176.624 177.300 -0.194 0.000 1.259 68 P CA -0.141 62.882 63.100 -0.128 0.000 0.794 68 P CB 0.707 32.392 31.700 -0.025 0.000 0.940 69 Y N -0.212 120.062 120.300 -0.043 0.000 2.159 69 Y HA -0.024 4.525 4.550 -0.000 0.000 0.285 69 Y C 1.880 177.751 175.900 -0.048 0.000 1.106 69 Y CA 1.084 59.145 58.100 -0.065 0.000 1.095 69 Y CB -0.668 37.740 38.460 -0.086 0.000 1.015 69 Y HN 0.245 nan 8.280 nan 0.000 0.491 70 T N 0.397 115.045 114.554 0.156 0.000 2.828 70 T HA 0.020 4.370 4.350 -0.000 0.000 0.290 70 T C 0.271 174.965 174.700 -0.010 0.000 1.019 70 T CA -0.105 62.007 62.100 0.020 0.000 1.031 70 T CB 0.525 69.343 68.868 -0.085 0.000 1.001 70 T HN 0.477 nan 8.240 nan 0.000 0.531 71 D N 0.808 121.187 120.400 -0.035 0.000 2.388 71 D HA 0.175 4.814 4.640 -0.000 0.000 0.221 71 D C 1.346 177.613 176.300 -0.054 0.000 1.133 71 D CA -0.347 53.636 54.000 -0.028 0.000 0.831 71 D CB 0.285 41.075 40.800 -0.017 0.000 0.962 71 D HN 0.159 nan 8.370 nan 0.000 0.502 72 R N -0.048 120.371 120.500 -0.134 0.000 2.254 72 R HA 0.186 4.526 4.340 -0.000 0.000 0.195 72 R C 0.214 176.419 176.300 -0.159 0.000 0.957 72 R CA 0.332 56.319 56.100 -0.190 0.000 1.024 72 R CB -0.270 29.849 30.300 -0.302 0.000 0.952 72 R HN 0.404 nan 8.270 nan 0.000 0.484 73 H N 0.000 119.081 119.070 0.018 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.057 56.048 0.015 0.000 1.023 73 H CB 0.000 29.775 29.762 0.022 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496