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 3e1a_1_K 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 0.000 176.549 176.600 -0.085 0.000 1.382 19 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 19 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 20 I N 1.405 121.942 120.570 -0.057 0.000 2.617 20 I HA 0.012 4.182 4.170 0.000 0.000 0.256 20 I C 0.773 176.810 176.117 -0.134 0.000 1.167 20 I CA 1.082 62.332 61.300 -0.084 0.000 1.469 20 I CB -0.047 37.928 38.000 -0.042 0.000 1.098 20 I HN 0.160 nan 8.210 nan 0.000 0.436 21 D N -2.839 117.490 120.400 -0.117 0.000 2.714 21 D HA 0.164 4.804 4.640 0.000 0.000 0.278 21 D C 0.721 176.939 176.300 -0.136 0.000 1.102 21 D CA -0.650 53.245 54.000 -0.174 0.000 1.108 21 D CB 0.356 41.132 40.800 -0.041 0.000 1.444 21 D HN -0.092 nan 8.370 nan 0.000 0.568 22 Y N -0.166 120.138 120.300 0.008 0.000 2.114 22 Y HA -0.065 4.485 4.550 -0.000 0.000 0.284 22 Y C 2.208 178.115 175.900 0.012 0.000 1.143 22 Y CA 1.278 59.384 58.100 0.009 0.000 1.135 22 Y CB -0.172 38.294 38.460 0.011 0.000 0.980 22 Y HN 0.240 nan 8.280 nan 0.000 0.499 23 K N -0.048 120.456 120.400 0.174 0.000 2.281 23 K HA -0.179 4.141 4.320 0.000 0.000 0.203 23 K C 1.236 177.882 176.600 0.077 0.000 1.046 23 K CA 1.454 57.807 56.287 0.110 0.000 0.938 23 K CB -0.128 32.423 32.500 0.084 0.000 0.737 23 K HN 0.440 nan 8.250 nan 0.000 0.458 24 D N 0.895 121.333 120.400 0.064 0.000 2.213 24 D HA -0.088 4.552 4.640 0.000 0.000 0.205 24 D C 1.855 178.180 176.300 0.041 0.000 0.961 24 D CA 0.700 54.731 54.000 0.051 0.000 0.853 24 D CB 0.125 40.956 40.800 0.052 0.000 0.967 24 D HN 0.201 nan 8.370 nan 0.000 0.496 25 I N 0.207 120.796 120.570 0.031 0.000 2.676 25 I HA -0.000 4.170 4.170 0.000 0.000 0.259 25 I C 1.881 178.023 176.117 0.040 0.000 1.194 25 I CA 0.867 62.182 61.300 0.025 0.000 1.473 25 I CB -1.177 36.820 38.000 -0.005 0.000 1.096 25 I HN -0.248 nan 8.210 nan 0.000 0.443 26 A N 1.290 124.144 122.820 0.057 0.000 2.216 26 A HA -0.094 4.226 4.320 0.000 0.000 0.214 26 A C 2.091 179.688 177.584 0.023 0.000 1.160 26 A CA 1.713 53.777 52.037 0.045 0.000 0.725 26 A CB -1.194 17.839 19.000 0.055 0.000 0.784 26 A HN 0.699 nan 8.150 nan 0.000 0.472 27 T N -4.111 110.455 114.554 0.019 0.000 3.054 27 T HA 0.405 4.755 4.350 0.000 0.000 0.255 27 T C 0.843 175.527 174.700 -0.026 0.000 1.035 27 T CA 0.167 62.268 62.100 0.003 0.000 0.941 27 T CB -0.180 68.698 68.868 0.016 0.000 1.026 27 T HN 0.227 nan 8.240 nan 0.000 0.533 28 L N -0.118 121.087 121.223 -0.029 0.000 3.069 28 L HA 0.458 4.798 4.340 0.000 0.000 0.271 28 L C 1.584 178.380 176.870 -0.124 0.000 1.201 28 L CA -0.254 54.542 54.840 -0.074 0.000 1.015 28 L CB 0.220 42.314 42.059 0.058 0.000 1.371 28 L HN 0.058 nan 8.230 nan 0.000 0.574 29 K N 1.082 121.434 120.400 -0.080 0.000 2.574 29 K HA -0.076 4.244 4.320 0.000 0.000 0.193 29 K C 1.717 178.253 176.600 -0.108 0.000 1.035 29 K CA 0.638 56.892 56.287 -0.055 0.000 0.982 29 K CB -0.185 32.302 32.500 -0.021 0.000 0.795 29 K HN 0.440 nan 8.250 nan 0.000 0.491 30 N N 0.245 118.804 118.700 -0.235 0.000 2.289 30 N HA -0.230 4.510 4.740 0.000 0.000 0.184 30 N C 0.927 176.253 175.510 -0.306 0.000 1.016 30 N CA 1.368 54.233 53.050 -0.308 0.000 0.872 30 N CB -0.399 37.863 38.487 -0.374 0.000 0.973 30 N HN 0.427 nan 8.380 nan 0.000 0.433 31 Y N 0.880 121.182 120.300 0.003 0.000 2.529 31 Y HA 0.315 4.865 4.550 -0.000 0.000 0.290 31 Y C 0.784 176.684 175.900 -0.000 0.000 1.177 31 Y CA -0.456 57.643 58.100 -0.002 0.000 1.305 31 Y CB 0.090 38.542 38.460 -0.014 0.000 1.047 31 Y HN -0.075 nan 8.280 nan 0.000 0.522 32 I N 1.067 121.692 120.570 0.091 0.000 2.294 32 I HA 0.013 4.183 4.170 0.000 0.000 0.295 32 I C 0.829 176.974 176.117 0.048 0.000 1.098 32 I CA -0.187 61.153 61.300 0.067 0.000 1.277 32 I CB 0.380 38.411 38.000 0.051 0.000 1.434 32 I HN -0.002 nan 8.210 nan 0.000 0.498 33 T N 3.924 118.511 114.554 0.055 0.000 2.906 33 T HA -0.034 4.316 4.350 0.000 0.000 0.320 33 T C 1.454 176.173 174.700 0.032 0.000 1.088 33 T CA -0.171 61.953 62.100 0.040 0.000 1.120 33 T CB 0.669 69.561 68.868 0.040 0.000 1.000 33 T HN 0.779 nan 8.240 nan 0.000 0.550 34 E N 1.965 122.179 120.200 0.023 0.000 2.219 34 E HA -0.104 4.246 4.350 0.000 0.000 0.198 34 E C 1.992 178.605 176.600 0.021 0.000 0.998 34 E CA 1.625 58.036 56.400 0.018 0.000 0.818 34 E CB -0.536 29.171 29.700 0.011 0.000 0.741 34 E HN 0.402 nan 8.360 nan 0.000 0.477 35 S N -0.532 115.183 115.700 0.026 0.000 2.603 35 S HA 0.135 4.605 4.470 0.000 0.000 0.229 35 S C 1.309 175.935 174.600 0.043 0.000 0.972 35 S CA 0.749 58.967 58.200 0.030 0.000 0.935 35 S CB -0.623 62.595 63.200 0.029 0.000 0.769 35 S HN 0.723 nan 8.310 nan 0.000 0.536 36 G N 0.698 109.528 108.800 0.050 0.000 2.141 36 G HA2 -0.159 3.801 3.960 0.000 0.000 0.195 36 G HA3 -0.159 3.801 3.960 0.000 0.000 0.195 36 G C -0.210 174.741 174.900 0.086 0.000 1.012 36 G CA -0.084 45.060 45.100 0.073 0.000 0.696 36 G HN 0.507 nan 8.290 nan 0.000 0.508 37 K N -0.628 119.809 120.400 0.063 0.000 2.480 37 K HA 0.624 4.944 4.320 0.000 0.000 0.258 37 K C -0.377 176.252 176.600 0.047 0.000 0.990 37 K CA -1.229 55.089 56.287 0.050 0.000 0.857 37 K CB 1.555 34.078 32.500 0.038 0.000 1.384 37 K HN -0.008 nan 8.250 nan 0.000 0.446 38 I N 2.376 122.966 120.570 0.035 0.000 2.322 38 I HA 0.112 4.282 4.170 0.000 0.000 0.292 38 I C 0.535 176.669 176.117 0.029 0.000 1.060 38 I CA -0.459 60.866 61.300 0.042 0.000 1.309 38 I CB 0.513 38.520 38.000 0.012 0.000 1.415 38 I HN 0.294 nan 8.210 nan 0.000 0.492 39 V N 9.873 129.820 119.914 0.055 0.000 2.843 39 V HA 0.215 4.335 4.120 0.000 0.000 0.305 39 V C -1.661 174.434 176.094 0.003 0.000 1.065 39 V CA -0.959 61.367 62.300 0.043 0.000 1.116 39 V CB 0.887 32.759 31.823 0.081 0.000 0.968 39 V HN 0.637 nan 8.190 nan 0.000 0.487 40 P HA 0.127 nan 4.420 nan 0.000 0.276 40 P C 0.266 177.546 177.300 -0.033 0.000 1.235 40 P CA 0.101 63.185 63.100 -0.027 0.000 0.772 40 P CB 1.122 32.812 31.700 -0.016 0.000 0.871 41 S N 2.738 118.397 115.700 -0.068 0.000 2.653 41 S HA -0.075 4.395 4.470 0.000 0.000 0.233 41 S C 1.542 176.121 174.600 -0.034 0.000 0.970 41 S CA 0.236 58.383 58.200 -0.087 0.000 0.947 41 S CB -0.601 62.510 63.200 -0.148 0.000 0.771 41 S HN 0.305 nan 8.310 nan 0.000 0.538 42 R N 0.885 121.376 120.500 -0.015 0.000 2.153 42 R HA -0.199 4.141 4.340 0.000 0.000 0.252 42 R C 2.167 178.475 176.300 0.013 0.000 1.158 42 R CA 2.094 58.194 56.100 0.000 0.000 0.975 42 R CB -1.006 29.296 30.300 0.003 0.000 0.871 42 R HN 0.746 nan 8.270 nan 0.000 0.450 43 I N -1.543 119.042 120.570 0.025 0.000 2.493 43 I HA -0.145 4.025 4.170 0.000 0.000 0.254 43 I C 2.114 178.267 176.117 0.060 0.000 1.160 43 I CA 1.902 63.230 61.300 0.046 0.000 1.445 43 I CB -0.330 37.712 38.000 0.069 0.000 1.086 43 I HN 0.107 nan 8.210 nan 0.000 0.433 44 T N -3.333 111.255 114.554 0.057 0.000 3.075 44 T HA 0.492 4.842 4.350 0.000 0.000 0.251 44 T C 1.481 176.202 174.700 0.036 0.000 0.979 44 T CA 0.466 62.606 62.100 0.066 0.000 1.033 44 T CB 0.342 69.282 68.868 0.121 0.000 1.104 44 T HN 0.780 nan 8.240 nan 0.000 0.473 45 G N 2.497 111.305 108.800 0.013 0.000 2.226 45 G HA2 -0.101 3.859 3.960 0.000 0.000 0.176 45 G HA3 -0.101 3.859 3.960 0.000 0.000 0.176 45 G C 0.016 174.920 174.900 0.007 0.000 1.042 45 G CA -0.102 45.001 45.100 0.005 0.000 0.732 45 G HN 1.140 nan 8.290 nan 0.000 0.494 46 T N -1.355 113.204 114.554 0.008 0.000 2.930 46 T HA 0.451 4.801 4.350 0.000 0.000 0.306 46 T C 0.785 175.511 174.700 0.044 0.000 1.045 46 T CA -0.004 62.129 62.100 0.055 0.000 1.134 46 T CB 1.666 70.599 68.868 0.107 0.000 0.961 46 T HN 0.652 nan 8.240 nan 0.000 0.545 47 R N 1.565 122.100 120.500 0.059 0.000 2.583 47 R HA 0.173 4.513 4.340 0.000 0.000 0.274 47 R C 1.567 177.906 176.300 0.065 0.000 0.998 47 R CA 0.379 56.507 56.100 0.046 0.000 1.081 47 R CB -0.059 30.257 30.300 0.026 0.000 0.940 47 R HN 0.911 nan 8.270 nan 0.000 0.413 48 A N 5.185 128.023 122.820 0.031 0.000 1.908 48 A HA -0.169 4.151 4.320 0.000 0.000 0.218 48 A C 1.801 179.399 177.584 0.022 0.000 1.181 48 A CA 1.252 53.297 52.037 0.014 0.000 0.627 48 A CB -0.286 18.715 19.000 0.002 0.000 0.818 48 A HN 0.778 nan 8.150 nan 0.000 0.445 49 K N -1.280 119.146 120.400 0.043 0.000 2.009 49 K HA -0.195 4.125 4.320 0.000 0.000 0.210 49 K C 1.923 178.573 176.600 0.083 0.000 1.049 49 K CA 1.912 58.229 56.287 0.050 0.000 0.929 49 K CB -0.774 31.756 32.500 0.050 0.000 0.714 49 K HN 0.641 nan 8.250 nan 0.000 0.440 50 Y N 2.096 122.376 120.300 -0.034 0.000 2.165 50 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 50 Y C 2.710 178.579 175.900 -0.052 0.000 1.155 50 Y CA 2.148 60.226 58.100 -0.036 0.000 1.164 50 Y CB -0.280 38.162 38.460 -0.030 0.000 0.978 50 Y HN 0.229 nan 8.280 nan 0.000 0.513 51 Q N -0.100 119.633 119.800 -0.112 0.000 2.046 51 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 51 Q C 2.251 178.147 176.000 -0.173 0.000 0.975 51 Q CA 1.404 57.081 55.803 -0.210 0.000 0.836 51 Q CB -0.144 28.520 28.738 -0.123 0.000 0.896 51 Q HN 0.367 nan 8.270 nan 0.000 0.428 52 R N 0.184 120.624 120.500 -0.101 0.000 2.189 52 R HA -0.109 4.231 4.340 0.000 0.000 0.223 52 R C 2.139 178.388 176.300 -0.085 0.000 1.092 52 R CA 1.069 57.120 56.100 -0.080 0.000 0.989 52 R CB -0.072 30.200 30.300 -0.046 0.000 0.876 52 R HN 0.514 nan 8.270 nan 0.000 0.457 53 Q N 0.321 120.064 119.800 -0.095 0.000 1.965 53 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 53 Q C 2.133 178.040 176.000 -0.156 0.000 0.981 53 Q CA 1.066 56.807 55.803 -0.104 0.000 0.834 53 Q CB -0.242 28.453 28.738 -0.071 0.000 0.900 53 Q HN 0.099 nan 8.270 nan 0.000 0.426 54 L N 0.960 122.041 121.223 -0.237 0.000 2.081 54 L HA -0.201 4.139 4.340 0.000 0.000 0.212 54 L C 2.164 178.927 176.870 -0.179 0.000 1.080 54 L CA 1.946 56.642 54.840 -0.240 0.000 0.754 54 L CB -0.732 41.112 42.059 -0.358 0.000 0.893 54 L HN 0.217 nan 8.230 nan 0.000 0.433 55 A N 0.376 123.097 122.820 -0.165 0.000 1.917 55 A HA -0.298 4.022 4.320 0.000 0.000 0.219 55 A C 2.396 179.898 177.584 -0.136 0.000 1.182 55 A CA 2.290 54.245 52.037 -0.136 0.000 0.633 55 A CB -0.668 18.262 19.000 -0.117 0.000 0.819 55 A HN 0.694 nan 8.150 nan 0.000 0.448 56 R N -1.000 119.421 120.500 -0.131 0.000 2.127 56 R HA 0.317 4.657 4.340 0.000 0.000 0.217 56 R C 2.208 178.408 176.300 -0.167 0.000 1.074 56 R CA 1.191 57.213 56.100 -0.130 0.000 0.991 56 R CB -0.633 29.608 30.300 -0.098 0.000 0.895 56 R HN 0.268 nan 8.270 nan 0.000 0.450 57 A N 2.265 124.974 122.820 -0.185 0.000 1.873 57 A HA -0.145 4.175 4.320 0.000 0.000 0.218 57 A C 2.253 179.694 177.584 -0.239 0.000 1.193 57 A CA 1.709 53.596 52.037 -0.250 0.000 0.629 57 A CB -0.692 18.181 19.000 -0.211 0.000 0.826 57 A HN 0.329 nan 8.150 nan 0.000 0.447 58 I N -0.348 120.121 120.570 -0.168 0.000 2.113 58 I HA -0.375 3.795 4.170 0.000 0.000 0.242 58 I C 2.580 178.589 176.117 -0.179 0.000 1.064 58 I CA 2.243 63.462 61.300 -0.134 0.000 1.320 58 I CB -0.289 37.647 38.000 -0.106 0.000 1.028 58 I HN 0.464 nan 8.210 nan 0.000 0.406 59 K N 1.466 121.731 120.400 -0.224 0.000 2.032 59 K HA -0.249 4.071 4.320 0.000 0.000 0.209 59 K C 2.354 178.758 176.600 -0.327 0.000 1.048 59 K CA 1.977 58.059 56.287 -0.341 0.000 0.927 59 K CB -0.170 32.165 32.500 -0.274 0.000 0.712 59 K HN 0.365 nan 8.250 nan 0.000 0.441 60 R N -0.021 120.374 120.500 -0.174 0.000 2.081 60 R HA -0.042 4.298 4.340 0.000 0.000 0.235 60 R C 2.199 178.544 176.300 0.074 0.000 1.131 60 R CA 1.336 57.415 56.100 -0.034 0.000 0.960 60 R CB -0.667 29.594 30.300 -0.066 0.000 0.856 60 R HN 0.179 nan 8.270 nan 0.000 0.436 61 A N 1.373 124.204 122.820 0.019 0.000 2.015 61 A HA -0.055 4.265 4.320 0.000 0.000 0.219 61 A C 2.162 179.811 177.584 0.109 0.000 1.163 61 A CA 0.962 53.099 52.037 0.167 0.000 0.646 61 A CB -0.345 18.720 19.000 0.107 0.000 0.806 61 A HN 0.349 nan 8.150 nan 0.000 0.448 62 R N -1.362 119.123 120.500 -0.025 0.000 2.064 62 R HA -0.112 4.229 4.340 0.000 0.000 0.228 62 R C 1.985 178.350 176.300 0.108 0.000 1.144 62 R CA 2.018 58.095 56.100 -0.038 0.000 0.932 62 R CB -0.588 29.491 30.300 -0.368 0.000 0.833 62 R HN 0.717 nan 8.270 nan 0.000 0.429 63 Y N 0.083 120.417 120.300 0.056 0.000 2.352 63 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 63 Y C 1.773 177.726 175.900 0.089 0.000 1.136 63 Y CA -0.025 58.108 58.100 0.055 0.000 1.227 63 Y CB 0.109 38.581 38.460 0.019 0.000 0.991 63 Y HN 0.024 nan 8.280 nan 0.000 0.545 64 L N -0.055 121.314 121.223 0.243 0.000 2.591 64 L HA -0.033 4.307 4.340 0.000 0.000 0.228 64 L C 1.580 178.534 176.870 0.140 0.000 1.133 64 L CA 0.826 55.769 54.840 0.171 0.000 0.880 64 L CB -0.448 41.713 42.059 0.171 0.000 1.033 64 L HN 0.282 nan 8.230 nan 0.000 0.450 65 S N -1.954 113.852 115.700 0.176 0.000 3.225 65 S HA -0.318 4.152 4.470 0.000 0.000 0.308 65 S C 1.170 175.829 174.600 0.097 0.000 1.270 65 S CA 1.432 59.717 58.200 0.141 0.000 1.011 65 S CB -2.205 61.048 63.200 0.088 0.000 1.138 65 S HN 0.483 nan 8.310 nan 0.000 0.661 66 L N -0.817 120.472 121.223 0.110 0.000 2.376 66 L HA 0.261 4.601 4.340 0.000 0.000 0.219 66 L C 1.219 178.160 176.870 0.117 0.000 1.133 66 L CA 0.965 55.863 54.840 0.097 0.000 0.816 66 L CB -0.066 42.061 42.059 0.113 0.000 0.933 66 L HN 0.536 nan 8.230 nan 0.000 0.449 67 L N 2.197 123.501 121.223 0.135 0.000 2.371 67 L HA 0.382 4.722 4.340 0.000 0.000 0.262 67 L C -2.322 174.632 176.870 0.142 0.000 1.054 67 L CA -1.928 52.983 54.840 0.118 0.000 0.924 67 L CB 0.543 42.662 42.059 0.100 0.000 1.295 67 L HN -0.222 nan 8.230 nan 0.000 0.441 68 P HA 0.095 nan 4.420 nan 0.000 0.260 68 P C -0.968 176.331 177.300 -0.001 0.000 1.651 68 P CA -0.198 62.907 63.100 0.009 0.000 1.139 68 P CB -0.645 31.043 31.700 -0.020 0.000 1.756 69 Y N 0.976 121.333 120.300 0.095 0.000 2.721 69 Y HA 0.245 4.795 4.550 -0.000 0.000 0.329 69 Y C 1.022 177.048 175.900 0.209 0.000 1.211 69 Y CA -0.692 57.475 58.100 0.113 0.000 1.512 69 Y CB -0.673 37.830 38.460 0.072 0.000 1.249 69 Y HN 0.398 nan 8.280 nan 0.000 0.549 70 T N 3.474 118.148 114.554 0.201 0.000 0.542 70 T HA -0.282 4.068 4.350 0.000 0.000 0.774 70 T C 0.908 175.577 174.700 -0.052 0.000 0.992 70 T CA 0.785 62.938 62.100 0.088 0.000 4.077 70 T CB -0.345 68.596 68.868 0.120 0.000 2.303 70 T HN 1.271 nan 8.240 nan 0.000 0.398 71 D N 3.887 124.249 120.400 -0.063 0.000 1.968 71 D HA -0.394 4.246 4.640 0.000 0.000 0.610 71 D C 1.553 177.761 176.300 -0.155 0.000 0.770 71 D CA 2.660 56.604 54.000 -0.094 0.000 1.714 71 D CB -0.738 40.018 40.800 -0.074 0.000 0.305 71 D HN 0.917 nan 8.370 nan 0.000 0.353 72 R N 2.216 122.560 120.500 -0.260 0.000 2.339 72 R HA -0.002 4.338 4.340 0.000 0.000 0.199 72 R C 0.034 176.163 176.300 -0.285 0.000 1.018 72 R CA 1.127 57.066 56.100 -0.267 0.000 1.036 72 R CB -1.203 28.943 30.300 -0.256 0.000 0.899 72 R HN 0.807 nan 8.270 nan 0.000 0.473 73 H N 0.000 118.974 119.070 -0.160 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 55.873 56.048 -0.292 0.000 1.023 73 H CB 0.000 29.531 29.762 -0.385 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496