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 3i1z_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 0.000 176.434 176.600 -0.277 0.000 1.382 19 E CA 0.000 56.208 56.400 -0.319 0.000 0.976 19 E CB 0.000 29.486 29.700 -0.356 0.000 0.812 20 I N -1.512 118.938 120.570 -0.199 0.000 4.730 20 I HA 0.516 4.686 4.170 -0.000 0.000 0.332 20 I C -0.061 175.978 176.117 -0.130 0.000 1.299 20 I CA -0.223 60.982 61.300 -0.159 0.000 1.294 20 I CB 1.283 39.197 38.000 -0.143 0.000 1.317 20 I HN -0.130 nan 8.210 nan 0.000 0.457 21 D N -0.076 120.237 120.400 -0.144 0.000 2.685 21 D HA 0.154 4.794 4.640 -0.000 0.000 0.236 21 D C -0.487 175.701 176.300 -0.187 0.000 1.233 21 D CA -0.414 53.467 54.000 -0.199 0.000 0.760 21 D CB 1.171 41.787 40.800 -0.306 0.000 1.410 21 D HN 0.061 nan 8.370 nan 0.000 0.439 22 Y N 0.813 121.086 120.300 -0.046 0.000 2.578 22 Y HA 0.251 4.801 4.550 -0.000 0.000 0.297 22 Y C 1.676 177.556 175.900 -0.033 0.000 1.176 22 Y CA 0.387 58.462 58.100 -0.040 0.000 1.315 22 Y CB -0.113 38.334 38.460 -0.022 0.000 1.031 22 Y HN 0.086 nan 8.280 nan 0.000 0.524 23 K N 0.556 120.727 120.400 -0.381 0.000 2.044 23 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 23 K C -0.062 176.485 176.600 -0.090 0.000 1.049 23 K CA 1.177 57.329 56.287 -0.226 0.000 0.945 23 K CB -0.185 32.118 32.500 -0.328 0.000 0.724 23 K HN 0.197 nan 8.250 nan 0.000 0.440 24 D N 2.083 122.425 120.400 -0.097 0.000 2.598 24 D HA -0.030 4.610 4.640 -0.000 0.000 0.231 24 D C 1.037 177.329 176.300 -0.014 0.000 1.127 24 D CA 0.224 54.195 54.000 -0.049 0.000 1.126 24 D CB -0.376 40.393 40.800 -0.051 0.000 1.124 24 D HN 0.316 nan 8.370 nan 0.000 0.485 25 I N -2.020 118.549 120.570 -0.001 0.000 2.614 25 I HA -0.156 4.014 4.170 -0.000 0.000 0.258 25 I C 1.869 178.000 176.117 0.023 0.000 1.189 25 I CA 0.597 61.906 61.300 0.015 0.000 1.462 25 I CB -0.215 37.795 38.000 0.017 0.000 1.092 25 I HN 0.121 nan 8.210 nan 0.000 0.442 26 A N 1.401 124.232 122.820 0.019 0.000 2.119 26 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 26 A C 2.262 179.875 177.584 0.048 0.000 1.153 26 A CA 1.815 53.867 52.037 0.025 0.000 0.692 26 A CB -0.821 18.188 19.000 0.014 0.000 0.799 26 A HN 0.497 nan 8.150 nan 0.000 0.458 27 T N -0.230 114.358 114.554 0.056 0.000 2.976 27 T HA 0.037 4.387 4.350 -0.000 0.000 0.257 27 T C 1.507 176.333 174.700 0.210 0.000 1.051 27 T CA 0.929 63.096 62.100 0.110 0.000 1.141 27 T CB -0.148 68.752 68.868 0.055 0.000 0.881 27 T HN 0.228 nan 8.240 nan 0.000 0.461 28 L N 1.884 123.179 121.223 0.120 0.000 2.240 28 L HA 0.116 4.455 4.340 -0.000 0.000 0.211 28 L C 2.360 179.347 176.870 0.194 0.000 1.106 28 L CA 1.284 56.203 54.840 0.132 0.000 0.793 28 L CB -0.747 41.327 42.059 0.025 0.000 0.927 28 L HN 0.370 nan 8.230 nan 0.000 0.446 29 K N -0.284 120.187 120.400 0.117 0.000 2.211 29 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 29 K C 0.917 177.558 176.600 0.070 0.000 1.047 29 K CA 1.861 58.192 56.287 0.073 0.000 0.935 29 K CB -0.644 31.878 32.500 0.036 0.000 0.728 29 K HN 0.398 nan 8.250 nan 0.000 0.452 30 N N -0.432 118.319 118.700 0.084 0.000 2.362 30 N HA 0.020 4.760 4.740 -0.000 0.000 0.204 30 N C -0.355 174.971 175.510 -0.306 0.000 1.166 30 N CA 0.057 53.051 53.050 -0.095 0.000 0.831 30 N CB 0.182 38.574 38.487 -0.159 0.000 1.008 30 N HN 0.246 nan 8.380 nan 0.000 0.472 31 Y N 0.074 120.374 120.300 -0.000 0.000 2.610 31 Y HA 0.346 4.896 4.550 -0.000 0.000 0.254 31 Y C 0.081 175.981 175.900 0.001 0.000 1.110 31 Y CA -0.894 57.209 58.100 0.005 0.000 1.238 31 Y CB 0.512 38.976 38.460 0.007 0.000 1.322 31 Y HN 0.013 nan 8.280 nan 0.000 0.547 32 I N -3.166 117.469 120.570 0.109 0.000 2.689 32 I HA 0.637 4.807 4.170 -0.000 0.000 0.299 32 I C 0.172 176.305 176.117 0.027 0.000 1.059 32 I CA -0.984 60.353 61.300 0.061 0.000 1.055 32 I CB 2.053 40.080 38.000 0.044 0.000 1.243 32 I HN -0.180 nan 8.210 nan 0.000 0.425 33 T N 1.897 116.463 114.554 0.020 0.000 2.734 33 T HA 0.105 4.455 4.350 -0.000 0.000 0.314 33 T C 1.030 175.735 174.700 0.008 0.000 1.057 33 T CA 0.376 62.483 62.100 0.011 0.000 1.047 33 T CB 0.523 69.398 68.868 0.012 0.000 0.991 33 T HN 0.857 nan 8.240 nan 0.000 0.540 34 E N 0.720 120.923 120.200 0.006 0.000 2.160 34 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 34 E C 1.921 178.526 176.600 0.010 0.000 0.991 34 E CA 1.464 57.867 56.400 0.006 0.000 0.810 34 E CB -0.090 29.613 29.700 0.005 0.000 0.742 34 E HN 0.687 nan 8.360 nan 0.000 0.466 35 S N -0.942 114.764 115.700 0.011 0.000 2.671 35 S HA 0.336 4.806 4.470 -0.000 0.000 0.220 35 S C 1.387 175.997 174.600 0.016 0.000 0.951 35 S CA 0.055 58.264 58.200 0.015 0.000 0.932 35 S CB 0.688 63.897 63.200 0.016 0.000 0.777 35 S HN 0.461 nan 8.310 nan 0.000 0.508 36 G N 1.933 110.738 108.800 0.010 0.000 2.729 36 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 36 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 36 G C -0.011 174.894 174.900 0.007 0.000 1.252 36 G CA -0.271 44.830 45.100 0.002 0.000 0.751 36 G HN 0.525 nan 8.290 nan 0.000 0.527 37 K N 1.686 122.097 120.400 0.018 0.000 2.513 37 K HA 0.192 4.512 4.320 -0.000 0.000 0.275 37 K C 0.981 177.598 176.600 0.028 0.000 1.025 37 K CA 0.341 56.642 56.287 0.024 0.000 1.125 37 K CB 0.289 32.804 32.500 0.025 0.000 0.843 37 K HN 0.495 nan 8.250 nan 0.000 0.486 38 I N 2.407 122.997 120.570 0.032 0.000 2.948 38 I HA -0.093 4.077 4.170 -0.000 0.000 0.290 38 I C 0.322 176.471 176.117 0.054 0.000 1.226 38 I CA -0.169 61.160 61.300 0.047 0.000 1.413 38 I CB 0.312 38.339 38.000 0.045 0.000 1.352 38 I HN 0.210 nan 8.210 nan 0.000 0.597 39 V N 6.600 126.559 119.914 0.075 0.000 2.427 39 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 39 V C -1.847 174.293 176.094 0.077 0.000 1.034 39 V CA -1.650 60.689 62.300 0.065 0.000 0.893 39 V CB 1.107 32.963 31.823 0.054 0.000 0.982 39 V HN 0.645 nan 8.190 nan 0.000 0.452 40 P HA 0.121 nan 4.420 nan 0.000 0.271 40 P C 0.577 177.915 177.300 0.063 0.000 1.233 40 P CA -0.115 63.018 63.100 0.055 0.000 0.789 40 P CB 0.728 32.451 31.700 0.038 0.000 0.951 41 S N 0.007 115.744 115.700 0.062 0.000 2.555 41 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 41 S C 1.718 176.342 174.600 0.041 0.000 0.978 41 S CA 0.426 58.664 58.200 0.063 0.000 0.934 41 S CB -0.559 62.677 63.200 0.059 0.000 0.766 41 S HN 0.546 nan 8.310 nan 0.000 0.533 42 R N 0.695 121.215 120.500 0.033 0.000 2.153 42 R HA 0.109 4.449 4.340 -0.000 0.000 0.218 42 R C 1.282 177.593 176.300 0.018 0.000 1.072 42 R CA 0.986 57.100 56.100 0.022 0.000 0.990 42 R CB -0.252 30.060 30.300 0.019 0.000 0.889 42 R HN 0.346 nan 8.270 nan 0.000 0.452 43 I N 1.447 122.030 120.570 0.021 0.000 3.883 43 I HA -0.001 4.169 4.170 -0.000 0.000 0.305 43 I C 1.844 177.964 176.117 0.005 0.000 1.247 43 I CA 1.059 62.365 61.300 0.011 0.000 1.350 43 I CB -0.358 37.648 38.000 0.010 0.000 1.194 43 I HN 0.242 nan 8.210 nan 0.000 0.441 44 T N -1.438 113.128 114.554 0.021 0.000 3.088 44 T HA 0.175 4.525 4.350 -0.000 0.000 0.259 44 T C 1.762 176.477 174.700 0.025 0.000 1.122 44 T CA 0.732 62.838 62.100 0.009 0.000 1.095 44 T CB -0.032 68.876 68.868 0.066 0.000 0.930 44 T HN 0.432 nan 8.240 nan 0.000 0.508 45 G N 1.271 110.091 108.800 0.033 0.000 2.205 45 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.269 45 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.269 45 G C 0.433 175.363 174.900 0.050 0.000 0.977 45 G CA 0.925 46.043 45.100 0.030 0.000 0.652 45 G HN 0.931 nan 8.290 nan 0.000 0.539 46 T N 0.329 114.938 114.554 0.092 0.000 2.724 46 T HA 0.366 4.716 4.350 -0.000 0.000 0.324 46 T C 1.991 176.741 174.700 0.082 0.000 1.071 46 T CA 0.668 62.849 62.100 0.135 0.000 1.061 46 T CB 0.359 69.382 68.868 0.257 0.000 0.990 46 T HN 0.407 nan 8.240 nan 0.000 0.543 47 R N 1.476 122.010 120.500 0.057 0.000 0.865 47 R HA 0.318 4.658 4.340 -0.000 0.000 0.047 47 R C 1.520 177.829 176.300 0.015 0.000 0.427 47 R CA 0.782 56.866 56.100 -0.027 0.000 2.156 47 R CB -1.164 29.015 30.300 -0.201 0.000 0.472 47 R HN 0.758 nan 8.270 nan 0.000 0.800 48 A N -0.282 122.538 122.820 0.000 0.000 1.878 48 A HA 0.078 4.398 4.320 -0.000 0.000 0.201 48 A C 2.012 179.634 177.584 0.064 0.000 1.831 48 A CA 0.441 52.495 52.037 0.030 0.000 1.050 48 A CB -0.299 18.705 19.000 0.007 0.000 1.063 48 A HN 0.448 nan 8.150 nan 0.000 0.588 49 K N -0.848 119.588 120.400 0.060 0.000 2.147 49 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 49 K C 1.642 178.375 176.600 0.221 0.000 1.049 49 K CA 1.660 58.014 56.287 0.111 0.000 0.936 49 K CB -0.350 32.209 32.500 0.099 0.000 0.722 49 K HN 0.648 nan 8.250 nan 0.000 0.446 50 Y N 0.277 120.575 120.300 -0.004 0.000 2.114 50 Y HA -0.283 4.266 4.550 -0.000 0.000 0.284 50 Y C 2.662 178.543 175.900 -0.031 0.000 1.143 50 Y CA 0.907 58.996 58.100 -0.018 0.000 1.135 50 Y CB -0.091 38.367 38.460 -0.004 0.000 0.980 50 Y HN 0.229 nan 8.280 nan 0.000 0.499 51 Q N 1.009 120.910 119.800 0.168 0.000 2.268 51 Q HA -0.217 4.123 4.340 -0.000 0.000 0.210 51 Q C 1.799 177.826 176.000 0.045 0.000 0.988 51 Q CA 1.619 57.473 55.803 0.086 0.000 0.883 51 Q CB -0.164 28.627 28.738 0.088 0.000 0.911 51 Q HN 0.294 nan 8.270 nan 0.000 0.430 52 R N -0.826 119.707 120.500 0.055 0.000 2.193 52 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 52 R C 1.906 178.214 176.300 0.013 0.000 1.055 52 R CA 1.146 57.267 56.100 0.035 0.000 0.995 52 R CB 0.102 30.427 30.300 0.042 0.000 0.893 52 R HN 0.452 nan 8.270 nan 0.000 0.459 53 Q N -0.190 119.607 119.800 -0.006 0.000 2.402 53 Q HA 0.082 4.422 4.340 -0.000 0.000 0.206 53 Q C 1.678 177.626 176.000 -0.086 0.000 0.919 53 Q CA 0.033 55.809 55.803 -0.045 0.000 0.923 53 Q CB 0.418 29.110 28.738 -0.077 0.000 1.048 53 Q HN 0.134 nan 8.270 nan 0.000 0.515 54 L N 0.713 121.869 121.223 -0.111 0.000 1.913 54 L HA -0.158 4.182 4.340 -0.000 0.000 0.217 54 L C 2.396 179.214 176.870 -0.086 0.000 1.086 54 L CA 2.125 56.860 54.840 -0.175 0.000 0.772 54 L CB -1.575 40.361 42.059 -0.205 0.000 0.887 54 L HN 0.212 nan 8.230 nan 0.000 0.432 55 A N -0.204 122.594 122.820 -0.037 0.000 1.985 55 A HA -0.318 4.002 4.320 -0.000 0.000 0.223 55 A C 2.444 180.036 177.584 0.014 0.000 1.189 55 A CA 2.419 54.456 52.037 -0.000 0.000 0.658 55 A CB -0.736 18.277 19.000 0.021 0.000 0.820 55 A HN 0.536 nan 8.150 nan 0.000 0.464 56 R N -0.455 120.051 120.500 0.010 0.000 2.109 56 R HA -0.099 4.241 4.340 -0.000 0.000 0.227 56 R C 2.342 178.665 176.300 0.039 0.000 1.132 56 R CA 1.860 57.976 56.100 0.027 0.000 0.907 56 R CB -0.676 29.633 30.300 0.015 0.000 0.825 56 R HN 0.390 nan 8.270 nan 0.000 0.432 57 A N 1.039 123.877 122.820 0.031 0.000 1.978 57 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 57 A C 2.233 179.865 177.584 0.080 0.000 1.170 57 A CA 1.613 53.702 52.037 0.085 0.000 0.636 57 A CB -0.602 18.432 19.000 0.057 0.000 0.810 57 A HN 0.475 nan 8.150 nan 0.000 0.448 58 I N -0.581 120.000 120.570 0.019 0.000 2.072 58 I HA -0.315 3.855 4.170 -0.000 0.000 0.235 58 I C 2.490 178.593 176.117 -0.024 0.000 1.058 58 I CA 1.927 63.222 61.300 -0.009 0.000 1.320 58 I CB -0.483 37.499 38.000 -0.030 0.000 1.047 58 I HN 0.293 nan 8.210 nan 0.000 0.397 59 K N 0.432 120.838 120.400 0.010 0.000 2.052 59 K HA -0.309 4.011 4.320 -0.000 0.000 0.215 59 K C 2.243 178.947 176.600 0.172 0.000 1.053 59 K CA 2.040 58.369 56.287 0.070 0.000 0.934 59 K CB -0.400 32.234 32.500 0.224 0.000 0.717 59 K HN 0.159 nan 8.250 nan 0.000 0.450 60 R N 0.198 120.783 120.500 0.141 0.000 2.133 60 R HA -0.207 4.133 4.340 -0.000 0.000 0.247 60 R C 2.150 178.403 176.300 -0.077 0.000 1.151 60 R CA 1.673 57.797 56.100 0.041 0.000 0.971 60 R CB -0.193 30.083 30.300 -0.039 0.000 0.866 60 R HN 0.336 nan 8.270 nan 0.000 0.447 61 A N -0.025 122.782 122.820 -0.020 0.000 1.975 61 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 61 A C 1.961 179.500 177.584 -0.075 0.000 1.170 61 A CA 0.643 52.672 52.037 -0.013 0.000 0.656 61 A CB -0.162 18.904 19.000 0.109 0.000 0.821 61 A HN 0.255 nan 8.150 nan 0.000 0.449 62 R N -1.331 119.053 120.500 -0.194 0.000 2.083 62 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 62 R C 1.916 178.028 176.300 -0.314 0.000 1.137 62 R CA 1.964 57.769 56.100 -0.493 0.000 0.951 62 R CB -0.632 29.002 30.300 -1.111 0.000 0.851 62 R HN 0.642 nan 8.270 nan 0.000 0.434 63 Y N 1.077 121.355 120.300 -0.037 0.000 2.193 63 Y HA -0.174 4.376 4.550 -0.000 0.000 0.285 63 Y C 1.921 177.833 175.900 0.021 0.000 1.166 63 Y CA 1.057 59.218 58.100 0.101 0.000 1.181 63 Y CB -0.330 38.162 38.460 0.053 0.000 0.976 63 Y HN 0.010 nan 8.280 nan 0.000 0.520 64 L N -0.574 120.709 121.223 0.100 0.000 2.675 64 L HA 0.012 4.352 4.340 -0.000 0.000 0.239 64 L C 1.456 178.345 176.870 0.031 0.000 1.151 64 L CA 0.772 55.636 54.840 0.040 0.000 0.905 64 L CB -0.602 41.446 42.059 -0.019 0.000 1.057 64 L HN 0.212 nan 8.230 nan 0.000 0.435 65 S N -0.700 115.015 115.700 0.024 0.000 3.476 65 S HA -0.192 4.278 4.470 -0.000 0.000 0.309 65 S C 1.106 175.701 174.600 -0.008 0.000 1.222 65 S CA 0.789 58.994 58.200 0.008 0.000 0.922 65 S CB -1.170 62.048 63.200 0.031 0.000 1.023 65 S HN 0.527 nan 8.310 nan 0.000 0.591 66 L N -0.566 120.646 121.223 -0.019 0.000 2.068 66 L HA 0.293 4.633 4.340 -0.000 0.000 0.204 66 L C 1.122 177.971 176.870 -0.035 0.000 1.076 66 L CA 0.973 55.811 54.840 -0.003 0.000 0.753 66 L CB -0.107 41.974 42.059 0.037 0.000 0.910 66 L HN 0.346 nan 8.230 nan 0.000 0.439 67 L N 0.219 121.384 121.223 -0.096 0.000 2.381 67 L HA 0.449 4.788 4.340 -0.000 0.000 0.268 67 L C -2.542 174.188 176.870 -0.234 0.000 0.997 67 L CA -1.885 52.879 54.840 -0.127 0.000 0.818 67 L CB 2.296 44.285 42.059 -0.115 0.000 1.310 67 L HN -0.196 nan 8.230 nan 0.000 0.416 68 P HA 0.155 nan 4.420 nan 0.000 0.286 68 P C -0.371 176.804 177.300 -0.207 0.000 1.269 68 P CA -0.268 62.737 63.100 -0.158 0.000 0.787 68 P CB 0.934 32.606 31.700 -0.048 0.000 0.920 69 Y N 0.755 120.978 120.300 -0.128 0.000 2.133 69 Y HA -0.075 4.475 4.550 -0.000 0.000 0.287 69 Y C 2.089 177.937 175.900 -0.087 0.000 1.134 69 Y CA 1.467 59.492 58.100 -0.125 0.000 1.133 69 Y CB -0.756 37.604 38.460 -0.168 0.000 0.987 69 Y HN 0.279 nan 8.280 nan 0.000 0.502 70 T N 0.097 114.705 114.554 0.090 0.000 2.874 70 T HA 0.108 4.458 4.350 -0.000 0.000 0.281 70 T C 0.257 174.985 174.700 0.047 0.000 0.994 70 T CA -0.332 61.794 62.100 0.044 0.000 1.015 70 T CB 0.729 69.601 68.868 0.006 0.000 1.028 70 T HN 0.385 nan 8.240 nan 0.000 0.523 71 D N 1.104 121.538 120.400 0.057 0.000 2.402 71 D HA 0.181 4.821 4.640 -0.000 0.000 0.216 71 D C 1.455 177.800 176.300 0.076 0.000 1.128 71 D CA -0.260 53.773 54.000 0.054 0.000 0.833 71 D CB 0.322 41.144 40.800 0.037 0.000 0.971 71 D HN 0.187 nan 8.370 nan 0.000 0.503 72 R N 0.359 120.937 120.500 0.131 0.000 2.024 72 R HA 0.148 4.488 4.340 -0.000 0.000 0.216 72 R C 0.574 176.968 176.300 0.157 0.000 1.259 72 R CA 0.616 56.804 56.100 0.146 0.000 1.001 72 R CB -1.406 29.015 30.300 0.202 0.000 0.881 72 R HN 0.289 nan 8.270 nan 0.000 0.459 73 H N 0.000 119.079 119.070 0.015 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.056 56.048 0.014 0.000 1.023 73 H CB 0.000 29.774 29.762 0.020 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496