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 3ofx_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 0.000 176.452 176.600 -0.246 0.000 1.382 19 E CA 0.000 56.252 56.400 -0.246 0.000 0.976 19 E CB 0.000 29.547 29.700 -0.255 0.000 0.812 20 I N -0.158 120.299 120.570 -0.189 0.000 3.854 20 I HA 0.438 4.608 4.170 -0.000 0.000 0.312 20 I C 0.196 176.241 176.117 -0.121 0.000 1.273 20 I CA 0.021 61.223 61.300 -0.164 0.000 1.298 20 I CB 0.678 38.596 38.000 -0.137 0.000 1.071 20 I HN -0.102 nan 8.210 nan 0.000 0.428 21 D N -0.155 120.170 120.400 -0.125 0.000 2.859 21 D HA 0.217 4.857 4.640 -0.000 0.000 0.223 21 D C -0.505 175.709 176.300 -0.142 0.000 1.218 21 D CA -0.700 53.197 54.000 -0.171 0.000 0.850 21 D CB 1.426 42.079 40.800 -0.245 0.000 1.656 21 D HN 0.159 nan 8.370 nan 0.000 0.484 22 Y N 0.954 121.230 120.300 -0.041 0.000 2.487 22 Y HA 0.364 4.913 4.550 -0.000 0.000 0.339 22 Y C 0.791 176.676 175.900 -0.025 0.000 1.191 22 Y CA 0.186 58.267 58.100 -0.032 0.000 1.279 22 Y CB 0.002 38.452 38.460 -0.016 0.000 1.122 22 Y HN 0.158 nan 8.280 nan 0.000 0.500 23 K N -0.614 119.644 120.400 -0.236 0.000 2.511 23 K HA 0.094 4.414 4.320 -0.000 0.000 0.209 23 K C -0.355 176.192 176.600 -0.089 0.000 1.301 23 K CA 0.183 56.355 56.287 -0.192 0.000 0.967 23 K CB 0.417 32.708 32.500 -0.349 0.000 1.109 23 K HN 0.185 nan 8.250 nan 0.000 0.561 24 D N 2.858 123.210 120.400 -0.079 0.000 2.941 24 D HA -0.004 4.636 4.640 -0.000 0.000 0.236 24 D C 1.261 177.558 176.300 -0.005 0.000 1.147 24 D CA 0.121 54.099 54.000 -0.037 0.000 0.975 24 D CB -0.473 40.309 40.800 -0.030 0.000 1.162 24 D HN 0.329 nan 8.370 nan 0.000 0.444 25 I N -2.807 117.762 120.570 -0.002 0.000 2.597 25 I HA -0.285 3.885 4.170 -0.000 0.000 0.262 25 I C 1.784 177.913 176.117 0.020 0.000 1.194 25 I CA 1.005 62.313 61.300 0.013 0.000 1.437 25 I CB -0.224 37.782 38.000 0.011 0.000 1.096 25 I HN 0.086 nan 8.210 nan 0.000 0.451 26 A N 0.677 123.508 122.820 0.018 0.000 2.178 26 A HA 0.080 4.400 4.320 -0.000 0.000 0.211 26 A C 2.145 179.755 177.584 0.043 0.000 1.157 26 A CA 1.166 53.217 52.037 0.023 0.000 0.780 26 A CB -0.500 18.508 19.000 0.012 0.000 0.828 26 A HN 0.478 nan 8.150 nan 0.000 0.476 27 T N -0.276 114.313 114.554 0.059 0.000 3.033 27 T HA 0.072 4.422 4.350 -0.000 0.000 0.248 27 T C 1.519 176.341 174.700 0.204 0.000 1.040 27 T CA 0.623 62.791 62.100 0.113 0.000 1.133 27 T CB -0.140 68.780 68.868 0.087 0.000 0.895 27 T HN 0.208 nan 8.240 nan 0.000 0.465 28 L N 2.221 123.524 121.223 0.133 0.000 2.141 28 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 28 L C 2.321 179.310 176.870 0.199 0.000 1.094 28 L CA 1.506 56.438 54.840 0.154 0.000 0.763 28 L CB -0.712 41.378 42.059 0.052 0.000 0.908 28 L HN 0.377 nan 8.230 nan 0.000 0.437 29 K N -0.827 119.641 120.400 0.113 0.000 2.442 29 K HA -0.115 4.205 4.320 -0.000 0.000 0.198 29 K C 1.230 177.863 176.600 0.054 0.000 1.042 29 K CA 1.432 57.760 56.287 0.069 0.000 0.958 29 K CB -0.665 31.854 32.500 0.030 0.000 0.766 29 K HN 0.384 nan 8.250 nan 0.000 0.474 30 N N -0.363 118.383 118.700 0.076 0.000 2.521 30 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 30 N C -0.265 175.020 175.510 -0.375 0.000 1.146 30 N CA 0.370 53.341 53.050 -0.131 0.000 0.893 30 N CB 0.107 38.487 38.487 -0.179 0.000 0.975 30 N HN 0.270 nan 8.380 nan 0.000 0.451 31 Y N 0.090 120.394 120.300 0.006 0.000 2.738 31 Y HA 0.347 4.897 4.550 -0.000 0.000 0.249 31 Y C -0.104 175.800 175.900 0.006 0.000 1.157 31 Y CA -0.744 57.362 58.100 0.011 0.000 1.189 31 Y CB 0.432 38.902 38.460 0.017 0.000 1.262 31 Y HN -0.030 nan 8.280 nan 0.000 0.554 32 I N -3.348 117.279 120.570 0.095 0.000 2.828 32 I HA 0.655 4.825 4.170 -0.000 0.000 0.302 32 I C 0.147 176.277 176.117 0.022 0.000 1.101 32 I CA -0.986 60.348 61.300 0.057 0.000 1.031 32 I CB 2.175 40.202 38.000 0.044 0.000 1.231 32 I HN -0.120 nan 8.210 nan 0.000 0.427 33 T N 1.459 116.023 114.554 0.017 0.000 2.667 33 T HA 0.132 4.482 4.350 -0.000 0.000 0.305 33 T C 1.017 175.719 174.700 0.002 0.000 1.022 33 T CA 0.517 62.620 62.100 0.006 0.000 0.995 33 T CB 0.535 69.408 68.868 0.008 0.000 1.026 33 T HN 0.834 nan 8.240 nan 0.000 0.527 34 E N 0.272 120.471 120.200 -0.001 0.000 2.110 34 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 34 E C 2.041 178.640 176.600 -0.001 0.000 0.988 34 E CA 1.430 57.828 56.400 -0.002 0.000 0.804 34 E CB -0.183 29.514 29.700 -0.004 0.000 0.745 34 E HN 0.725 nan 8.360 nan 0.000 0.458 35 S N -0.274 115.426 115.700 0.000 0.000 2.786 35 S HA 0.191 4.660 4.470 -0.000 0.000 0.223 35 S C 1.524 176.127 174.600 0.006 0.000 0.956 35 S CA 0.234 58.434 58.200 0.001 0.000 0.961 35 S CB 0.093 63.294 63.200 0.002 0.000 0.784 35 S HN 0.412 nan 8.310 nan 0.000 0.519 36 G N 1.083 109.885 108.800 0.003 0.000 2.196 36 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.268 36 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.268 36 G C 0.043 174.949 174.900 0.010 0.000 0.975 36 G CA 0.511 45.611 45.100 -0.001 0.000 0.648 36 G HN 0.604 nan 8.290 nan 0.000 0.538 37 K N 0.330 120.741 120.400 0.019 0.000 2.401 37 K HA 0.411 4.731 4.320 -0.000 0.000 0.278 37 K C 1.202 177.824 176.600 0.036 0.000 1.018 37 K CA -0.458 55.846 56.287 0.029 0.000 0.981 37 K CB 0.764 33.280 32.500 0.027 0.000 0.933 37 K HN 0.303 nan 8.250 nan 0.000 0.477 38 I N 3.223 123.820 120.570 0.044 0.000 2.710 38 I HA -0.066 4.104 4.170 -0.000 0.000 0.286 38 I C 0.152 176.307 176.117 0.064 0.000 1.181 38 I CA -0.176 61.160 61.300 0.059 0.000 1.430 38 I CB 0.463 38.497 38.000 0.057 0.000 1.367 38 I HN 0.223 nan 8.210 nan 0.000 0.577 39 V N 8.054 128.020 119.914 0.087 0.000 2.432 39 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 39 V C -1.757 174.389 176.094 0.087 0.000 1.043 39 V CA -1.638 60.708 62.300 0.075 0.000 0.925 39 V CB 0.775 32.638 31.823 0.067 0.000 0.985 39 V HN 0.641 nan 8.190 nan 0.000 0.466 40 P HA 0.116 nan 4.420 nan 0.000 0.270 40 P C 0.557 177.899 177.300 0.069 0.000 1.227 40 P CA -0.072 63.063 63.100 0.058 0.000 0.788 40 P CB 0.708 32.432 31.700 0.040 0.000 0.926 41 S N 0.855 116.594 115.700 0.066 0.000 2.414 41 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 41 S C 1.763 176.391 174.600 0.046 0.000 1.022 41 S CA 0.589 58.830 58.200 0.068 0.000 0.958 41 S CB -0.613 62.625 63.200 0.063 0.000 0.797 41 S HN 0.586 nan 8.310 nan 0.000 0.493 42 R N 1.075 121.596 120.500 0.035 0.000 2.226 42 R HA -0.107 4.233 4.340 -0.000 0.000 0.246 42 R C 1.298 177.610 176.300 0.020 0.000 1.161 42 R CA 1.301 57.416 56.100 0.024 0.000 0.997 42 R CB -0.559 29.753 30.300 0.020 0.000 0.870 42 R HN 0.326 nan 8.270 nan 0.000 0.465 43 I N 1.242 121.827 120.570 0.025 0.000 3.196 43 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 43 I C 2.566 178.690 176.117 0.013 0.000 1.105 43 I CA 1.495 62.804 61.300 0.015 0.000 1.482 43 I CB -1.465 36.542 38.000 0.012 0.000 1.400 43 I HN 0.299 nan 8.210 nan 0.000 0.464 44 T N -0.266 114.305 114.554 0.028 0.000 2.897 44 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 44 T C 1.742 176.465 174.700 0.039 0.000 1.084 44 T CA 1.460 63.576 62.100 0.025 0.000 1.123 44 T CB -0.705 68.226 68.868 0.104 0.000 0.865 44 T HN 0.614 nan 8.240 nan 0.000 0.496 45 G N 0.626 109.451 108.800 0.041 0.000 2.196 45 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.268 45 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.268 45 G C 0.382 175.311 174.900 0.049 0.000 0.975 45 G CA 0.906 46.026 45.100 0.033 0.000 0.648 45 G HN 0.991 nan 8.290 nan 0.000 0.538 46 T N 0.858 115.469 114.554 0.095 0.000 2.856 46 T HA 0.351 4.701 4.350 -0.000 0.000 0.329 46 T C 1.617 176.353 174.700 0.059 0.000 1.094 46 T CA 0.344 62.518 62.100 0.123 0.000 1.112 46 T CB 0.277 69.285 68.868 0.233 0.000 1.009 46 T HN 0.402 nan 8.240 nan 0.000 0.550 47 R N 1.586 122.092 120.500 0.010 0.000 3.160 47 R HA 0.318 4.658 4.340 -0.000 0.000 0.266 47 R C 1.558 177.865 176.300 0.013 0.000 1.167 47 R CA 0.446 56.514 56.100 -0.053 0.000 1.124 47 R CB -0.945 29.209 30.300 -0.243 0.000 1.034 47 R HN 0.785 nan 8.270 nan 0.000 0.536 48 A N 0.232 123.052 122.820 0.001 0.000 1.887 48 A HA -0.002 4.318 4.320 -0.000 0.000 0.210 48 A C 2.098 179.726 177.584 0.072 0.000 1.221 48 A CA 0.990 53.047 52.037 0.033 0.000 0.635 48 A CB -0.254 18.755 19.000 0.016 0.000 0.881 48 A HN 0.582 nan 8.150 nan 0.000 0.456 49 K N -1.345 119.113 120.400 0.096 0.000 2.148 49 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 49 K C 1.687 178.432 176.600 0.241 0.000 1.050 49 K CA 1.328 57.708 56.287 0.155 0.000 0.942 49 K CB -0.311 32.299 32.500 0.183 0.000 0.724 49 K HN 0.650 nan 8.250 nan 0.000 0.446 50 Y N 0.056 120.349 120.300 -0.012 0.000 2.184 50 Y HA -0.252 4.298 4.550 -0.000 0.000 0.290 50 Y C 2.600 178.472 175.900 -0.047 0.000 1.129 50 Y CA 0.769 58.850 58.100 -0.032 0.000 1.144 50 Y CB 0.003 38.444 38.460 -0.032 0.000 0.995 50 Y HN 0.186 nan 8.280 nan 0.000 0.513 51 Q N 1.164 121.048 119.800 0.140 0.000 2.133 51 Q HA -0.245 4.094 4.340 -0.000 0.000 0.208 51 Q C 1.935 177.951 176.000 0.027 0.000 0.991 51 Q CA 1.924 57.765 55.803 0.062 0.000 0.867 51 Q CB -0.147 28.634 28.738 0.072 0.000 0.911 51 Q HN 0.325 nan 8.270 nan 0.000 0.417 52 R N -0.402 120.121 120.500 0.038 0.000 2.070 52 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 52 R C 2.456 178.751 176.300 -0.008 0.000 1.138 52 R CA 1.723 57.835 56.100 0.020 0.000 0.936 52 R CB -0.548 29.770 30.300 0.029 0.000 0.839 52 R HN 0.486 nan 8.270 nan 0.000 0.429 53 Q N 0.522 120.303 119.800 -0.032 0.000 2.152 53 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 53 Q C 2.202 178.140 176.000 -0.103 0.000 0.985 53 Q CA 1.009 56.760 55.803 -0.086 0.000 0.863 53 Q CB -0.163 28.465 28.738 -0.183 0.000 0.904 53 Q HN 0.206 nan 8.270 nan 0.000 0.422 54 L N 0.673 121.825 121.223 -0.119 0.000 1.943 54 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 54 L C 2.381 179.200 176.870 -0.086 0.000 1.074 54 L CA 2.322 57.063 54.840 -0.165 0.000 0.759 54 L CB -1.599 40.335 42.059 -0.208 0.000 0.888 54 L HN 0.193 nan 8.230 nan 0.000 0.433 55 A N -0.430 122.369 122.820 -0.036 0.000 1.917 55 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 55 A C 2.461 180.055 177.584 0.016 0.000 1.182 55 A CA 2.153 54.192 52.037 0.003 0.000 0.633 55 A CB -0.694 18.321 19.000 0.025 0.000 0.819 55 A HN 0.514 nan 8.150 nan 0.000 0.448 56 R N -0.437 120.068 120.500 0.009 0.000 2.112 56 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 56 R C 2.225 178.546 176.300 0.035 0.000 1.137 56 R CA 1.988 58.100 56.100 0.021 0.000 0.944 56 R CB -0.465 29.838 30.300 0.004 0.000 0.857 56 R HN 0.455 nan 8.270 nan 0.000 0.435 57 A N 0.458 123.293 122.820 0.026 0.000 2.014 57 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 57 A C 2.115 179.738 177.584 0.066 0.000 1.163 57 A CA 0.911 52.994 52.037 0.076 0.000 0.652 57 A CB -0.326 18.707 19.000 0.055 0.000 0.808 57 A HN 0.371 nan 8.150 nan 0.000 0.449 58 I N -0.126 120.455 120.570 0.019 0.000 2.058 58 I HA -0.326 3.844 4.170 -0.000 0.000 0.235 58 I C 2.479 178.588 176.117 -0.013 0.000 1.053 58 I CA 1.897 63.197 61.300 0.000 0.000 1.313 58 I CB -0.449 37.548 38.000 -0.005 0.000 1.039 58 I HN 0.301 nan 8.210 nan 0.000 0.396 59 K N 0.469 120.885 120.400 0.027 0.000 2.000 59 K HA -0.291 4.028 4.320 -0.000 0.000 0.218 59 K C 2.179 178.867 176.600 0.146 0.000 1.053 59 K CA 1.943 58.281 56.287 0.084 0.000 0.946 59 K CB -0.452 32.185 32.500 0.229 0.000 0.723 59 K HN 0.116 nan 8.250 nan 0.000 0.446 60 R N 0.383 120.971 120.500 0.146 0.000 2.224 60 R HA -0.315 4.025 4.340 -0.000 0.000 0.255 60 R C 2.294 178.598 176.300 0.005 0.000 1.130 60 R CA 2.268 58.403 56.100 0.059 0.000 0.957 60 R CB -0.552 29.731 30.300 -0.029 0.000 0.907 60 R HN 0.410 nan 8.270 nan 0.000 0.446 61 A N 0.146 122.976 122.820 0.016 0.000 1.898 61 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 61 A C 2.094 179.626 177.584 -0.087 0.000 1.181 61 A CA 1.608 53.654 52.037 0.016 0.000 0.620 61 A CB -0.439 18.595 19.000 0.056 0.000 0.819 61 A HN 0.377 nan 8.150 nan 0.000 0.442 62 R N -1.592 118.769 120.500 -0.232 0.000 2.103 62 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 62 R C 1.751 177.796 176.300 -0.426 0.000 1.142 62 R CA 1.973 57.715 56.100 -0.596 0.000 0.960 62 R CB -0.562 29.058 30.300 -1.133 0.000 0.858 62 R HN 0.681 nan 8.270 nan 0.000 0.439 63 Y N 0.185 120.479 120.300 -0.009 0.000 2.616 63 Y HA -0.002 4.548 4.550 -0.000 0.000 0.296 63 Y C 1.622 177.533 175.900 0.019 0.000 1.154 63 Y CA 0.551 58.710 58.100 0.097 0.000 1.325 63 Y CB 0.127 38.632 38.460 0.075 0.000 1.007 63 Y HN 0.017 nan 8.280 nan 0.000 0.542 64 L N -1.303 119.962 121.223 0.071 0.000 2.700 64 L HA 0.110 4.450 4.340 -0.000 0.000 0.234 64 L C 1.316 178.197 176.870 0.018 0.000 1.156 64 L CA 0.172 55.034 54.840 0.037 0.000 0.946 64 L CB -0.096 41.971 42.059 0.014 0.000 1.216 64 L HN 0.099 nan 8.230 nan 0.000 0.493 65 S N 0.041 115.732 115.700 -0.014 0.000 3.473 65 S HA -0.203 4.267 4.470 -0.000 0.000 0.339 65 S C 1.096 175.676 174.600 -0.033 0.000 1.148 65 S CA 0.522 58.703 58.200 -0.030 0.000 0.969 65 S CB -1.037 62.169 63.200 0.009 0.000 0.936 65 S HN 0.472 nan 8.310 nan 0.000 0.530 66 L N -0.395 120.807 121.223 -0.036 0.000 2.492 66 L HA 0.366 4.706 4.340 -0.000 0.000 0.223 66 L C 0.812 177.654 176.870 -0.046 0.000 1.132 66 L CA 0.683 55.515 54.840 -0.014 0.000 0.850 66 L CB 0.090 42.169 42.059 0.033 0.000 0.966 66 L HN 0.390 nan 8.230 nan 0.000 0.454 67 L N -1.160 119.995 121.223 -0.113 0.000 2.465 67 L HA 0.438 4.778 4.340 -0.000 0.000 0.257 67 L C -2.604 174.123 176.870 -0.237 0.000 0.988 67 L CA -1.705 53.049 54.840 -0.144 0.000 0.827 67 L CB 2.625 44.595 42.059 -0.148 0.000 1.397 67 L HN -0.282 nan 8.230 nan 0.000 0.410 68 P HA 0.268 nan 4.420 nan 0.000 0.278 68 P C -0.628 176.538 177.300 -0.223 0.000 1.238 68 P CA -0.132 62.889 63.100 -0.131 0.000 0.794 68 P CB 0.711 32.397 31.700 -0.024 0.000 0.955 69 Y N -0.797 119.475 120.300 -0.046 0.000 2.222 69 Y HA 0.051 4.601 4.550 -0.000 0.000 0.290 69 Y C 1.798 177.672 175.900 -0.043 0.000 1.123 69 Y CA 0.883 58.946 58.100 -0.062 0.000 1.120 69 Y CB -0.707 37.703 38.460 -0.082 0.000 1.060 69 Y HN 0.239 nan 8.280 nan 0.000 0.508 70 T N 0.539 115.192 114.554 0.165 0.000 2.882 70 T HA 0.072 4.422 4.350 -0.000 0.000 0.287 70 T C 0.240 174.937 174.700 -0.004 0.000 1.014 70 T CA -0.266 61.852 62.100 0.030 0.000 1.049 70 T CB 0.628 69.458 68.868 -0.064 0.000 1.001 70 T HN 0.468 nan 8.240 nan 0.000 0.525 71 D N 1.318 121.700 120.400 -0.031 0.000 2.358 71 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 71 D C 1.434 177.700 176.300 -0.057 0.000 1.123 71 D CA -0.337 53.647 54.000 -0.028 0.000 0.833 71 D CB 0.289 41.078 40.800 -0.017 0.000 0.946 71 D HN 0.171 nan 8.370 nan 0.000 0.505 72 R N 0.028 120.446 120.500 -0.136 0.000 2.156 72 R HA 0.144 4.484 4.340 -0.000 0.000 0.207 72 R C 0.477 176.675 176.300 -0.171 0.000 1.040 72 R CA 0.567 56.544 56.100 -0.205 0.000 1.013 72 R CB -0.369 29.722 30.300 -0.348 0.000 0.931 72 R HN 0.415 nan 8.270 nan 0.000 0.465 73 H N 0.000 119.082 119.070 0.020 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.059 56.048 0.018 0.000 1.023 73 H CB 0.000 29.778 29.762 0.027 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496