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 2i2u_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 0.000 176.481 176.600 -0.198 0.000 1.382 19 E CA 0.000 56.239 56.400 -0.268 0.000 0.976 19 E CB 0.000 29.565 29.700 -0.225 0.000 0.812 20 I N 0.034 120.532 120.570 -0.120 0.000 5.251 20 I HA 0.132 4.302 4.170 0.000 0.000 0.340 20 I C -0.421 175.689 176.117 -0.012 0.000 1.201 20 I CA -0.013 61.247 61.300 -0.066 0.000 1.500 20 I CB 0.932 38.894 38.000 -0.063 0.000 1.636 20 I HN -0.094 nan 8.210 nan 0.000 0.561 21 D N 0.109 120.492 120.400 -0.027 0.000 2.294 21 D HA 0.076 4.716 4.640 0.000 0.000 0.250 21 D C 0.449 176.757 176.300 0.013 0.000 1.058 21 D CA -0.101 53.894 54.000 -0.009 0.000 0.950 21 D CB 1.553 42.288 40.800 -0.109 0.000 1.158 21 D HN 0.345 nan 8.370 nan 0.000 0.453 22 Y N 1.581 121.864 120.300 -0.028 0.000 2.266 22 Y HA 0.096 4.646 4.550 0.000 0.000 0.294 22 Y C 2.232 178.123 175.900 -0.014 0.000 1.127 22 Y CA 0.690 58.778 58.100 -0.020 0.000 1.140 22 Y CB -0.478 37.975 38.460 -0.011 0.000 1.071 22 Y HN 0.274 nan 8.280 nan 0.000 0.525 23 K N 0.464 120.347 120.400 -0.862 0.000 2.286 23 K HA -0.200 4.120 4.320 0.000 0.000 0.203 23 K C 0.575 177.036 176.600 -0.231 0.000 1.045 23 K CA 1.675 57.667 56.287 -0.492 0.000 0.935 23 K CB -0.510 31.613 32.500 -0.627 0.000 0.737 23 K HN 0.234 nan 8.250 nan 0.000 0.460 24 D N 1.303 121.577 120.400 -0.209 0.000 2.598 24 D HA -0.051 4.589 4.640 0.000 0.000 0.231 24 D C 0.845 177.107 176.300 -0.063 0.000 1.127 24 D CA -0.135 53.796 54.000 -0.116 0.000 1.126 24 D CB -0.114 40.625 40.800 -0.102 0.000 1.124 24 D HN 0.211 nan 8.370 nan 0.000 0.485 25 I N 3.007 123.547 120.570 -0.050 0.000 2.113 25 I HA -0.345 3.825 4.170 0.000 0.000 0.242 25 I C 1.975 178.087 176.117 -0.008 0.000 1.064 25 I CA 2.173 63.461 61.300 -0.020 0.000 1.320 25 I CB -0.469 37.522 38.000 -0.015 0.000 1.028 25 I HN 0.276 nan 8.210 nan 0.000 0.406 26 A N -0.402 122.410 122.820 -0.013 0.000 1.848 26 A HA -0.329 3.991 4.320 0.000 0.000 0.217 26 A C 2.368 179.960 177.584 0.013 0.000 1.220 26 A CA 3.494 55.529 52.037 -0.002 0.000 0.645 26 A CB -1.784 17.210 19.000 -0.009 0.000 0.842 26 A HN 0.543 nan 8.150 nan 0.000 0.451 27 T N 0.735 115.292 114.554 0.005 0.000 2.624 27 T HA -0.238 4.112 4.350 0.000 0.000 0.266 27 T C 1.795 176.533 174.700 0.063 0.000 1.050 27 T CA 1.913 64.027 62.100 0.024 0.000 1.163 27 T CB -0.656 68.201 68.868 -0.018 0.000 0.861 27 T HN 0.384 nan 8.240 nan 0.000 0.443 28 L N 0.373 121.616 121.223 0.034 0.000 2.046 28 L HA -0.074 4.266 4.340 0.000 0.000 0.208 28 L C 2.559 179.482 176.870 0.088 0.000 1.077 28 L CA 1.329 56.203 54.840 0.057 0.000 0.747 28 L CB -0.614 41.460 42.059 0.026 0.000 0.896 28 L HN 0.235 nan 8.230 nan 0.000 0.432 29 K N 0.367 120.799 120.400 0.054 0.000 2.442 29 K HA -0.188 4.132 4.320 0.000 0.000 0.200 29 K C 1.511 178.143 176.600 0.053 0.000 1.045 29 K CA 1.349 57.661 56.287 0.042 0.000 0.937 29 K CB -0.289 32.224 32.500 0.022 0.000 0.757 29 K HN 0.422 nan 8.250 nan 0.000 0.474 30 N N -0.099 118.657 118.700 0.093 0.000 2.182 30 N HA -0.079 4.661 4.740 0.000 0.000 0.186 30 N C 0.340 175.875 175.510 0.042 0.000 1.036 30 N CA 0.836 53.926 53.050 0.066 0.000 0.850 30 N CB -0.184 38.367 38.487 0.107 0.000 1.010 30 N HN 0.088 nan 8.380 nan 0.000 0.432 31 Y N 1.079 121.380 120.300 0.001 0.000 3.127 31 Y HA 0.293 4.843 4.550 -0.000 0.000 0.387 31 Y C -0.397 175.507 175.900 0.007 0.000 1.029 31 Y CA 0.139 58.243 58.100 0.007 0.000 1.905 31 Y CB -0.851 37.616 38.460 0.011 0.000 2.007 31 Y HN 0.011 nan 8.280 nan 0.000 0.435 32 I N -0.811 119.808 120.570 0.082 0.000 2.610 32 I HA 0.111 4.281 4.170 0.000 0.000 0.289 32 I C 0.154 176.283 176.117 0.020 0.000 1.163 32 I CA -0.721 60.611 61.300 0.053 0.000 1.044 32 I CB 2.080 40.107 38.000 0.046 0.000 1.251 32 I HN -0.092 nan 8.210 nan 0.000 0.424 33 T N 2.528 117.093 114.554 0.017 0.000 2.766 33 T HA 0.100 4.450 4.350 0.000 0.000 0.295 33 T C 1.132 175.836 174.700 0.008 0.000 1.024 33 T CA 0.231 62.335 62.100 0.007 0.000 1.018 33 T CB 0.737 69.611 68.868 0.011 0.000 1.002 33 T HN 0.693 nan 8.240 nan 0.000 0.532 34 E N 0.613 120.815 120.200 0.003 0.000 2.268 34 E HA -0.052 4.298 4.350 0.000 0.000 0.195 34 E C 2.260 178.865 176.600 0.009 0.000 0.995 34 E CA 0.981 57.383 56.400 0.004 0.000 0.836 34 E CB 0.057 29.757 29.700 -0.000 0.000 0.763 34 E HN 0.471 nan 8.360 nan 0.000 0.491 35 S N -1.039 114.669 115.700 0.013 0.000 2.436 35 S HA 0.058 4.528 4.470 0.000 0.000 0.228 35 S C 1.618 176.235 174.600 0.028 0.000 1.014 35 S CA 0.778 58.990 58.200 0.020 0.000 0.950 35 S CB 0.421 63.635 63.200 0.023 0.000 0.784 35 S HN 0.542 nan 8.310 nan 0.000 0.504 36 G N 1.684 110.500 108.800 0.026 0.000 2.909 36 G HA2 -0.204 3.756 3.960 0.000 0.000 0.198 36 G HA3 -0.204 3.756 3.960 0.000 0.000 0.198 36 G C 0.090 175.008 174.900 0.031 0.000 1.124 36 G CA -0.237 44.880 45.100 0.028 0.000 0.796 36 G HN 0.555 nan 8.290 nan 0.000 0.489 37 K N 2.673 123.098 120.400 0.042 0.000 2.494 37 K HA 0.389 4.709 4.320 0.000 0.000 0.273 37 K C 1.245 177.872 176.600 0.045 0.000 0.970 37 K CA 0.273 56.589 56.287 0.049 0.000 0.963 37 K CB 1.063 33.592 32.500 0.049 0.000 0.913 37 K HN 1.002 nan 8.250 nan 0.000 0.502 38 I N -1.332 119.271 120.570 0.055 0.000 3.433 38 I HA 0.124 4.294 4.170 0.000 0.000 0.265 38 I C -0.367 175.789 176.117 0.066 0.000 1.186 38 I CA -1.100 60.242 61.300 0.070 0.000 1.008 38 I CB 0.599 38.650 38.000 0.084 0.000 1.552 38 I HN 0.288 nan 8.210 nan 0.000 0.790 39 V N 2.668 122.635 119.914 0.087 0.000 2.439 39 V HA 0.373 4.493 4.120 0.000 0.000 0.282 39 V C -1.965 174.173 176.094 0.074 0.000 1.039 39 V CA -1.424 60.909 62.300 0.054 0.000 0.913 39 V CB 0.524 32.345 31.823 -0.003 0.000 0.983 39 V HN 0.719 nan 8.190 nan 0.000 0.460 40 P HA 0.041 nan 4.420 nan 0.000 0.271 40 P C 0.805 178.143 177.300 0.062 0.000 1.238 40 P CA 0.066 63.195 63.100 0.048 0.000 0.794 40 P CB 0.438 32.155 31.700 0.029 0.000 0.959 41 S N 0.063 115.799 115.700 0.060 0.000 2.501 41 S HA 0.013 4.483 4.470 0.000 0.000 0.220 41 S C 1.391 176.019 174.600 0.046 0.000 0.997 41 S CA 0.208 58.449 58.200 0.069 0.000 0.919 41 S CB -0.363 62.871 63.200 0.058 0.000 0.778 41 S HN 0.281 nan 8.310 nan 0.000 0.523 42 R N 0.340 120.858 120.500 0.030 0.000 2.307 42 R HA 0.259 4.599 4.340 0.000 0.000 0.199 42 R C 1.192 177.499 176.300 0.011 0.000 1.000 42 R CA 0.535 56.646 56.100 0.018 0.000 1.023 42 R CB -0.152 30.156 30.300 0.013 0.000 0.908 42 R HN 0.415 nan 8.270 nan 0.000 0.473 43 I N -0.361 120.214 120.570 0.009 0.000 2.726 43 I HA -0.083 4.087 4.170 0.000 0.000 0.243 43 I C 2.535 178.638 176.117 -0.023 0.000 1.082 43 I CA 1.331 62.624 61.300 -0.012 0.000 1.447 43 I CB -1.680 36.305 38.000 -0.025 0.000 1.250 43 I HN 0.117 nan 8.210 nan 0.000 0.453 44 T N -0.019 114.519 114.554 -0.026 0.000 2.720 44 T HA -0.095 4.255 4.350 0.000 0.000 0.268 44 T C 1.647 176.374 174.700 0.044 0.000 1.037 44 T CA 1.554 63.629 62.100 -0.042 0.000 1.144 44 T CB -0.962 67.923 68.868 0.029 0.000 0.864 44 T HN 0.675 nan 8.240 nan 0.000 0.444 45 G N 1.742 110.584 108.800 0.069 0.000 2.212 45 G HA2 -0.184 3.776 3.960 0.000 0.000 0.255 45 G HA3 -0.184 3.776 3.960 0.000 0.000 0.255 45 G C 0.168 175.135 174.900 0.110 0.000 1.062 45 G CA 0.629 45.769 45.100 0.068 0.000 0.815 45 G HN 1.249 nan 8.290 nan 0.000 0.497 46 T N -2.252 112.402 114.554 0.168 0.000 2.862 46 T HA 0.779 5.129 4.350 0.000 0.000 0.276 46 T C 0.744 175.437 174.700 -0.012 0.000 0.974 46 T CA -0.785 61.459 62.100 0.239 0.000 0.966 46 T CB 1.734 70.874 68.868 0.454 0.000 1.072 46 T HN 0.308 nan 8.240 nan 0.000 0.538 47 R N -0.045 120.217 120.500 -0.396 0.000 2.577 47 R HA 0.566 4.906 4.340 0.000 0.000 0.269 47 R C 1.771 177.905 176.300 -0.277 0.000 1.084 47 R CA -0.045 55.734 56.100 -0.535 0.000 1.163 47 R CB -0.144 29.521 30.300 -1.058 0.000 1.100 47 R HN 0.894 nan 8.270 nan 0.000 0.547 48 A N 2.216 124.928 122.820 -0.179 0.000 1.859 48 A HA -0.265 4.055 4.320 0.000 0.000 0.218 48 A C 1.952 179.518 177.584 -0.030 0.000 1.209 48 A CA 1.992 53.985 52.037 -0.073 0.000 0.639 48 A CB -0.472 18.492 19.000 -0.060 0.000 0.835 48 A HN 0.713 nan 8.150 nan 0.000 0.450 49 K N -1.268 119.108 120.400 -0.040 0.000 2.059 49 K HA -0.229 4.091 4.320 0.000 0.000 0.212 49 K C 1.939 178.642 176.600 0.173 0.000 1.050 49 K CA 2.098 58.420 56.287 0.060 0.000 0.927 49 K CB -0.584 31.970 32.500 0.090 0.000 0.714 49 K HN 0.753 nan 8.250 nan 0.000 0.447 50 Y N 0.862 121.147 120.300 -0.025 0.000 2.040 50 Y HA -0.383 4.167 4.550 0.000 0.000 0.275 50 Y C 2.948 178.805 175.900 -0.071 0.000 1.171 50 Y CA 1.032 59.100 58.100 -0.053 0.000 1.123 50 Y CB -0.357 38.085 38.460 -0.031 0.000 0.963 50 Y HN 0.229 nan 8.280 nan 0.000 0.493 51 Q N 0.787 120.678 119.800 0.152 0.000 2.045 51 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 51 Q C 2.110 178.135 176.000 0.042 0.000 0.991 51 Q CA 1.780 57.632 55.803 0.083 0.000 0.851 51 Q CB -0.198 28.588 28.738 0.081 0.000 0.911 51 Q HN 0.296 nan 8.270 nan 0.000 0.418 52 R N -0.265 120.260 120.500 0.041 0.000 2.088 52 R HA -0.194 4.146 4.340 0.000 0.000 0.232 52 R C 2.452 178.759 176.300 0.012 0.000 1.136 52 R CA 1.950 58.064 56.100 0.023 0.000 0.926 52 R CB -0.634 29.678 30.300 0.021 0.000 0.837 52 R HN 0.483 nan 8.270 nan 0.000 0.429 53 Q N 0.686 120.497 119.800 0.019 0.000 2.133 53 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 53 Q C 2.328 178.311 176.000 -0.028 0.000 0.991 53 Q CA 1.491 57.293 55.803 -0.001 0.000 0.867 53 Q CB -0.277 28.464 28.738 0.005 0.000 0.911 53 Q HN 0.336 nan 8.270 nan 0.000 0.417 54 L N 0.014 121.203 121.223 -0.058 0.000 2.027 54 L HA -0.194 4.146 4.340 0.000 0.000 0.206 54 L C 2.430 179.276 176.870 -0.041 0.000 1.074 54 L CA 1.058 55.836 54.840 -0.103 0.000 0.745 54 L CB -0.477 41.449 42.059 -0.221 0.000 0.898 54 L HN 0.244 nan 8.230 nan 0.000 0.433 55 A N 0.107 122.919 122.820 -0.014 0.000 1.859 55 A HA -0.271 4.049 4.320 0.000 0.000 0.217 55 A C 2.260 179.841 177.584 -0.005 0.000 1.198 55 A CA 1.971 54.012 52.037 0.005 0.000 0.629 55 A CB -0.630 18.378 19.000 0.014 0.000 0.830 55 A HN 0.371 nan 8.150 nan 0.000 0.446 56 R N -0.236 120.255 120.500 -0.014 0.000 2.115 56 R HA -0.229 4.111 4.340 0.000 0.000 0.239 56 R C 2.434 178.721 176.300 -0.021 0.000 1.133 56 R CA 1.787 57.869 56.100 -0.030 0.000 0.935 56 R CB -1.621 28.662 30.300 -0.027 0.000 0.853 56 R HN 0.565 nan 8.270 nan 0.000 0.433 57 A N 1.701 124.526 122.820 0.008 0.000 1.851 57 A HA -0.154 4.166 4.320 0.000 0.000 0.216 57 A C 2.479 180.102 177.584 0.066 0.000 1.195 57 A CA 1.623 53.697 52.037 0.062 0.000 0.622 57 A CB -0.710 18.326 19.000 0.061 0.000 0.831 57 A HN 0.244 nan 8.150 nan 0.000 0.444 58 I N -0.345 120.245 120.570 0.033 0.000 2.074 58 I HA -0.418 3.752 4.170 0.000 0.000 0.238 58 I C 2.550 178.689 176.117 0.036 0.000 1.037 58 I CA 2.371 63.690 61.300 0.033 0.000 1.301 58 I CB -0.522 37.495 38.000 0.028 0.000 1.016 58 I HN 0.349 nan 8.210 nan 0.000 0.400 59 K N 0.304 120.725 120.400 0.035 0.000 2.074 59 K HA -0.199 4.121 4.320 0.000 0.000 0.209 59 K C 2.205 178.887 176.600 0.136 0.000 1.048 59 K CA 1.411 57.750 56.287 0.086 0.000 0.926 59 K CB -0.265 32.245 32.500 0.015 0.000 0.713 59 K HN 0.299 nan 8.250 nan 0.000 0.444 60 R N 0.503 121.018 120.500 0.025 0.000 2.115 60 R HA -0.199 4.141 4.340 0.000 0.000 0.239 60 R C 2.491 178.852 176.300 0.102 0.000 1.133 60 R CA 1.665 57.760 56.100 -0.010 0.000 0.935 60 R CB -0.708 29.504 30.300 -0.147 0.000 0.853 60 R HN 0.255 nan 8.270 nan 0.000 0.433 61 A N 1.539 124.446 122.820 0.143 0.000 1.948 61 A HA -0.227 4.093 4.320 0.000 0.000 0.220 61 A C 2.157 179.782 177.584 0.068 0.000 1.177 61 A CA 1.588 53.714 52.037 0.148 0.000 0.636 61 A CB -0.475 18.593 19.000 0.113 0.000 0.815 61 A HN 0.304 nan 8.150 nan 0.000 0.449 62 R N -1.722 118.785 120.500 0.012 0.000 2.062 62 R HA -0.117 4.223 4.340 0.000 0.000 0.231 62 R C 1.052 177.322 176.300 -0.050 0.000 1.136 62 R CA 1.579 57.551 56.100 -0.215 0.000 0.948 62 R CB -0.567 29.396 30.300 -0.563 0.000 0.845 62 R HN 0.666 nan 8.270 nan 0.000 0.430 63 Y N 0.548 120.854 120.300 0.011 0.000 2.487 63 Y HA 0.125 4.675 4.550 0.000 0.000 0.339 63 Y C 1.138 177.072 175.900 0.058 0.000 1.191 63 Y CA 0.102 58.269 58.100 0.111 0.000 1.279 63 Y CB 0.146 38.657 38.460 0.085 0.000 1.122 63 Y HN 0.017 nan 8.280 nan 0.000 0.500 64 L N -0.457 120.859 121.223 0.155 0.000 3.483 64 L HA 0.076 4.416 4.340 0.000 0.000 0.327 64 L C 1.209 178.136 176.870 0.095 0.000 1.318 64 L CA 0.330 55.242 54.840 0.119 0.000 0.979 64 L CB 0.279 42.420 42.059 0.135 0.000 1.404 64 L HN 0.321 nan 8.230 nan 0.000 0.615 65 S N -1.027 114.722 115.700 0.082 0.000 2.115 65 S HA -0.336 4.134 4.470 0.000 0.000 0.227 65 S C 1.198 175.827 174.600 0.050 0.000 1.127 65 S CA 1.808 60.048 58.200 0.066 0.000 1.645 65 S CB -1.169 62.066 63.200 0.059 0.000 2.159 65 S HN 0.373 nan 8.310 nan 0.000 0.584 66 L N 1.163 122.418 121.223 0.053 0.000 1.900 66 L HA 0.123 4.463 4.340 0.000 0.000 0.230 66 L C 1.750 178.625 176.870 0.009 0.000 1.089 66 L CA 1.746 56.609 54.840 0.038 0.000 0.807 66 L CB -0.651 41.444 42.059 0.059 0.000 0.895 66 L HN 0.435 nan 8.230 nan 0.000 0.430 67 L N 0.916 122.132 121.223 -0.012 0.000 2.461 67 L HA 0.052 4.392 4.340 0.000 0.000 0.272 67 L C -1.625 175.165 176.870 -0.134 0.000 1.197 67 L CA -1.260 53.542 54.840 -0.062 0.000 0.836 67 L CB 0.198 42.212 42.059 -0.076 0.000 1.105 67 L HN 0.148 nan 8.230 nan 0.000 0.477 68 P HA 0.123 nan 4.420 nan 0.000 0.335 68 P C -0.360 176.768 177.300 -0.288 0.000 1.388 68 P CA 0.484 63.545 63.100 -0.066 0.000 0.859 68 P CB 0.784 32.499 31.700 0.025 0.000 2.107 69 Y N -2.338 117.962 120.300 -0.001 0.000 2.855 69 Y HA 0.167 4.717 4.550 0.000 0.000 0.251 69 Y C 0.718 176.627 175.900 0.015 0.000 1.152 69 Y CA 0.583 58.683 58.100 0.000 0.000 1.201 69 Y CB 0.053 38.494 38.460 -0.030 0.000 1.392 69 Y HN 0.285 nan 8.280 nan 0.000 0.470 70 T N -2.658 112.007 114.554 0.185 0.000 2.843 70 T HA 0.240 4.590 4.350 0.000 0.000 0.302 70 T C -0.642 174.101 174.700 0.071 0.000 1.232 70 T CA -0.720 61.444 62.100 0.107 0.000 1.009 70 T CB 1.823 70.752 68.868 0.101 0.000 1.254 70 T HN -0.096 nan 8.240 nan 0.000 0.504 71 D N -0.020 120.404 120.400 0.041 0.000 2.379 71 D HA 0.066 4.706 4.640 0.000 0.000 0.243 71 D C 1.268 177.563 176.300 -0.007 0.000 1.088 71 D CA 0.347 54.355 54.000 0.013 0.000 0.925 71 D CB 0.060 40.865 40.800 0.008 0.000 0.888 71 D HN 0.314 nan 8.370 nan 0.000 0.529 72 R N -0.802 119.706 120.500 0.014 0.000 2.140 72 R HA 0.242 4.582 4.340 0.000 0.000 0.200 72 R C 0.842 177.056 176.300 -0.143 0.000 1.069 72 R CA 0.616 56.709 56.100 -0.011 0.000 1.088 72 R CB 0.483 30.839 30.300 0.093 0.000 1.012 72 R HN 0.192 nan 8.270 nan 0.000 0.500 73 H N 0.000 119.085 119.070 0.025 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.062 56.048 0.023 0.000 1.023 73 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496