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 3izb_1_N DATA FIRST_RESID 9 DATA SEQUENCE SHPRRYGKGS RQCRVCSSHT GLIRKYGLNI CRQCFREKAN DIGFNKFR 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.645 174.600 0.075 0.000 1.055 9 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 9 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 10 H N 3.280 122.340 119.070 -0.016 0.000 3.051 10 H HA 0.583 5.139 4.556 -0.000 0.000 0.224 10 H C -1.283 174.029 175.328 -0.026 0.000 1.434 10 H CA 1.555 57.591 56.048 -0.019 0.000 1.333 10 H CB -0.969 28.781 29.762 -0.020 0.000 1.835 10 H HN 0.566 nan 8.280 nan 0.000 0.883 11 P HA 0.424 nan 4.420 nan 0.000 0.311 11 P C -1.175 176.108 177.300 -0.030 0.000 1.044 11 P CA -0.686 62.417 63.100 0.005 0.000 1.027 11 P CB 3.206 34.887 31.700 -0.033 0.000 1.372 12 R N -0.745 119.716 120.500 -0.065 0.000 2.762 12 R HA 0.737 5.077 4.340 -0.000 0.000 0.271 12 R C -1.400 174.805 176.300 -0.158 0.000 1.038 12 R CA -0.430 55.613 56.100 -0.094 0.000 0.906 12 R CB 1.866 32.139 30.300 -0.045 0.000 1.259 12 R HN 0.664 nan 8.270 nan 0.000 0.457 13 R N 0.107 120.477 120.500 -0.218 0.000 3.652 13 R HA 0.232 4.572 4.340 -0.000 0.000 0.274 13 R C -2.110 173.991 176.300 -0.330 0.000 0.967 13 R CA -0.669 55.271 56.100 -0.266 0.000 0.907 13 R CB 0.582 30.677 30.300 -0.342 0.000 1.311 13 R HN 0.616 nan 8.270 nan 0.000 0.552 14 Y N -0.780 119.521 120.300 0.003 0.000 2.768 14 Y HA 0.228 4.778 4.550 -0.000 0.000 0.188 14 Y C 0.089 175.987 175.900 -0.002 0.000 2.268 14 Y CA 0.310 58.411 58.100 0.000 0.000 1.314 14 Y CB -0.237 38.222 38.460 -0.002 0.000 1.862 14 Y HN 0.999 nan 8.280 nan 0.000 0.272 15 G N 2.164 111.077 108.800 0.188 0.000 2.500 15 G HA2 0.006 3.966 3.960 -0.000 0.000 0.227 15 G HA3 0.006 3.966 3.960 -0.000 0.000 0.227 15 G C -0.030 174.917 174.900 0.078 0.000 1.157 15 G CA -0.608 44.545 45.100 0.089 0.000 0.945 15 G HN 0.395 nan 8.290 nan 0.000 0.518 16 K N -0.206 120.255 120.400 0.101 0.000 2.168 16 K HA 0.523 4.843 4.320 -0.000 0.000 0.244 16 K C 1.160 177.822 176.600 0.103 0.000 1.065 16 K CA 1.087 57.432 56.287 0.097 0.000 0.808 16 K CB 0.277 32.838 32.500 0.102 0.000 1.080 16 K HN 1.441 nan 8.250 nan 0.000 0.526 17 G N -0.676 108.191 108.800 0.112 0.000 2.331 17 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.479 17 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.479 17 G C -0.406 174.591 174.900 0.163 0.000 1.262 17 G CA -0.328 44.867 45.100 0.157 0.000 1.029 17 G HN 0.706 nan 8.290 nan 0.000 0.487 18 S N -0.704 115.111 115.700 0.191 0.000 2.596 18 S HA 0.823 5.293 4.470 -0.000 0.000 0.262 18 S C 0.561 175.115 174.600 -0.077 0.000 1.218 18 S CA 0.234 58.453 58.200 0.033 0.000 0.998 18 S CB 0.874 64.074 63.200 -0.000 0.000 1.060 18 S HN 0.960 nan 8.310 nan 0.000 0.552 19 R N -0.447 119.991 120.500 -0.104 0.000 2.930 19 R HA 0.701 5.041 4.340 -0.000 0.000 0.257 19 R C -1.455 174.789 176.300 -0.094 0.000 1.107 19 R CA -0.923 55.133 56.100 -0.074 0.000 0.999 19 R CB 1.361 31.654 30.300 -0.011 0.000 1.209 19 R HN 0.777 nan 8.270 nan 0.000 0.486 20 Q N -0.919 118.859 119.800 -0.036 0.000 2.647 20 Q HA 0.373 4.713 4.340 -0.000 0.000 0.283 20 Q C -1.152 174.868 176.000 0.032 0.000 0.943 20 Q CA -0.825 54.965 55.803 -0.022 0.000 0.813 20 Q CB 0.436 29.130 28.738 -0.073 0.000 1.477 20 Q HN 0.554 nan 8.270 nan 0.000 0.393 21 C N 0.865 120.201 119.300 0.059 0.000 2.758 21 C HA 0.168 4.628 4.460 -0.000 0.000 0.371 21 C C 1.610 176.631 174.990 0.051 0.000 1.342 21 C CA 0.057 59.128 59.018 0.089 0.000 2.257 21 C CB 0.101 27.921 27.740 0.133 0.000 2.621 21 C HN 0.883 nan 8.230 nan 0.000 0.730 22 R N 0.415 120.954 120.500 0.064 0.000 2.075 22 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 22 R C 1.892 178.218 176.300 0.044 0.000 1.114 22 R CA 0.821 56.949 56.100 0.047 0.000 0.972 22 R CB -0.602 29.721 30.300 0.039 0.000 0.869 22 R HN 0.643 nan 8.270 nan 0.000 0.437 23 V N 0.187 120.141 119.914 0.066 0.000 2.332 23 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 23 V C 0.880 176.978 176.094 0.006 0.000 1.055 23 V CA 0.999 63.333 62.300 0.057 0.000 1.038 23 V CB -0.345 31.553 31.823 0.126 0.000 0.651 23 V HN 0.318 nan 8.190 nan 0.000 0.450 24 C N 0.844 120.132 119.300 -0.019 0.000 2.382 24 C HA 0.554 5.014 4.460 -0.000 0.000 0.327 24 C C 0.811 175.795 174.990 -0.010 0.000 1.250 24 C CA -0.959 58.039 59.018 -0.033 0.000 1.707 24 C CB 0.934 28.626 27.740 -0.080 0.000 2.272 24 C HN 0.512 nan 8.230 nan 0.000 0.506 25 S N 1.752 117.451 115.700 -0.002 0.000 3.363 25 S HA 0.511 4.981 4.470 -0.000 0.000 0.267 25 S C -0.113 174.495 174.600 0.013 0.000 1.288 25 S CA -0.327 57.878 58.200 0.010 0.000 0.948 25 S CB -0.400 62.809 63.200 0.014 0.000 1.397 25 S HN 0.971 nan 8.310 nan 0.000 0.493 26 S N 0.843 116.552 115.700 0.016 0.000 2.546 26 S HA 0.390 4.860 4.470 -0.000 0.000 0.274 26 S C 0.398 175.033 174.600 0.058 0.000 1.121 26 S CA -0.829 57.395 58.200 0.039 0.000 0.887 26 S CB 1.058 64.275 63.200 0.028 0.000 1.094 26 S HN 0.562 nan 8.310 nan 0.000 0.474 27 H N 2.492 121.567 119.070 0.008 0.000 2.353 27 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 27 H C 0.869 176.207 175.328 0.016 0.000 1.090 27 H CA 2.218 58.274 56.048 0.014 0.000 1.327 27 H CB -0.300 29.470 29.762 0.014 0.000 1.383 27 H HN 0.885 nan 8.280 nan 0.000 0.508 28 T N -1.004 113.618 114.554 0.114 0.000 2.910 28 T HA 0.555 4.905 4.350 -0.000 0.000 0.293 28 T C 0.473 175.166 174.700 -0.010 0.000 1.015 28 T CA -0.062 62.096 62.100 0.096 0.000 1.094 28 T CB 2.009 70.951 68.868 0.123 0.000 0.968 28 T HN 0.526 nan 8.240 nan 0.000 0.521 29 G N 0.887 109.673 108.800 -0.024 0.000 2.328 29 G HA2 0.466 4.426 3.960 -0.000 0.000 0.295 29 G HA3 0.466 4.426 3.960 -0.000 0.000 0.295 29 G C -2.015 172.874 174.900 -0.019 0.000 1.413 29 G CA -1.144 43.934 45.100 -0.037 0.000 0.817 29 G HN 0.867 nan 8.290 nan 0.000 0.546 30 L N 1.058 122.277 121.223 -0.006 0.000 2.346 30 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 30 L C 1.598 178.476 176.870 0.012 0.000 1.006 30 L CA -0.963 53.877 54.840 0.001 0.000 0.817 30 L CB 1.876 43.933 42.059 -0.003 0.000 1.272 30 L HN 0.801 nan 8.230 nan 0.000 0.421 31 I N 0.146 120.725 120.570 0.015 0.000 2.193 31 I HA -0.020 4.150 4.170 -0.000 0.000 0.240 31 I C 1.007 177.056 176.117 -0.115 0.000 1.084 31 I CA 0.673 62.006 61.300 0.055 0.000 1.365 31 I CB -0.268 37.814 38.000 0.137 0.000 1.064 31 I HN 0.459 nan 8.210 nan 0.000 0.410 32 R N 2.593 122.997 120.500 -0.160 0.000 2.357 32 R HA 0.268 4.608 4.340 -0.000 0.000 0.330 32 R C 0.036 176.168 176.300 -0.280 0.000 1.102 32 R CA 0.167 56.097 56.100 -0.284 0.000 0.974 32 R CB 0.117 30.325 30.300 -0.152 0.000 1.002 32 R HN 0.472 nan 8.270 nan 0.000 0.463 33 K N 1.097 121.191 120.400 -0.510 0.000 2.344 33 K HA -0.170 4.150 4.320 -0.000 0.000 0.440 33 K C -0.750 175.642 176.600 -0.346 0.000 0.349 33 K CA 0.510 56.591 56.287 -0.344 0.000 1.961 33 K CB -0.499 31.953 32.500 -0.080 0.000 0.504 33 K HN 0.497 nan 8.250 nan 0.000 0.335 34 Y N -1.203 119.136 120.300 0.066 0.000 4.911 34 Y HA 0.012 4.562 4.550 -0.000 0.000 0.257 34 Y C -0.114 175.846 175.900 0.100 0.000 1.107 34 Y CA 0.516 58.652 58.100 0.059 0.000 2.103 34 Y CB -1.312 37.170 38.460 0.036 0.000 1.527 34 Y HN 0.336 nan 8.280 nan 0.000 0.713 35 G N 0.001 108.941 108.800 0.232 0.000 2.658 35 G HA2 0.679 4.639 3.960 -0.000 0.000 0.292 35 G HA3 0.679 4.639 3.960 -0.000 0.000 0.292 35 G C -0.264 174.665 174.900 0.048 0.000 1.320 35 G CA -0.652 44.557 45.100 0.180 0.000 0.933 35 G HN 0.445 nan 8.290 nan 0.000 0.476 36 L N -0.952 120.257 121.223 -0.023 0.000 2.483 36 L HA 0.346 4.686 4.340 -0.000 0.000 0.277 36 L C 0.362 177.189 176.870 -0.072 0.000 1.248 36 L CA -0.193 54.614 54.840 -0.055 0.000 0.825 36 L CB 0.352 42.377 42.059 -0.058 0.000 1.096 36 L HN 0.537 nan 8.230 nan 0.000 0.512 37 N N 0.927 119.596 118.700 -0.052 0.000 3.229 37 N HA 0.421 5.161 4.740 -0.000 0.000 0.275 37 N C 0.005 175.480 175.510 -0.057 0.000 1.225 37 N CA -0.037 52.986 53.050 -0.045 0.000 1.119 37 N CB -0.048 38.426 38.487 -0.021 0.000 1.392 37 N HN 0.775 nan 8.380 nan 0.000 0.520 38 I N -0.921 119.592 120.570 -0.096 0.000 5.422 38 I HA -0.093 4.077 4.170 -0.000 0.000 0.352 38 I C 1.686 177.699 176.117 -0.173 0.000 1.144 38 I CA -0.222 61.017 61.300 -0.102 0.000 1.603 38 I CB -0.572 37.386 38.000 -0.070 0.000 1.902 38 I HN 0.361 nan 8.210 nan 0.000 0.651 39 C N 2.452 121.589 119.300 -0.272 0.000 2.401 39 C HA -0.153 4.307 4.460 -0.000 0.000 0.276 39 C C 2.949 177.501 174.990 -0.730 0.000 1.233 39 C CA 1.504 60.184 59.018 -0.565 0.000 1.753 39 C CB -0.961 26.455 27.740 -0.540 0.000 2.029 39 C HN 0.348 nan 8.230 nan 0.000 0.478 40 R N 0.325 120.627 120.500 -0.331 0.000 2.091 40 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 40 R C 2.257 178.547 176.300 -0.017 0.000 1.136 40 R CA 1.646 57.700 56.100 -0.077 0.000 0.959 40 R CB -0.871 29.421 30.300 -0.013 0.000 0.856 40 R HN 0.733 nan 8.270 nan 0.000 0.437 41 Q N -0.555 119.209 119.800 -0.060 0.000 2.119 41 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 41 Q C 2.415 178.409 176.000 -0.010 0.000 0.972 41 Q CA 1.516 57.303 55.803 -0.025 0.000 0.847 41 Q CB -0.138 28.581 28.738 -0.033 0.000 0.903 41 Q HN 0.363 nan 8.270 nan 0.000 0.433 42 C N 0.039 119.300 119.300 -0.065 0.000 2.446 42 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 42 C C 2.354 177.433 174.990 0.148 0.000 1.275 42 C CA 0.192 59.201 59.018 -0.015 0.000 1.727 42 C CB -1.048 26.623 27.740 -0.115 0.000 2.010 42 C HN 0.415 nan 8.230 nan 0.000 0.486 43 F N 1.256 121.204 119.950 -0.003 0.000 2.234 43 F HA -0.034 4.493 4.527 0.000 0.000 0.299 43 F C 2.540 178.335 175.800 -0.008 0.000 1.087 43 F CA 1.034 59.031 58.000 -0.005 0.000 1.340 43 F CB -1.154 37.842 39.000 -0.007 0.000 1.031 43 F HN 0.223 nan 8.300 nan 0.000 0.500 44 R N 0.730 121.342 120.500 0.185 0.000 2.120 44 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 44 R C 2.003 178.345 176.300 0.070 0.000 1.123 44 R CA 1.508 57.665 56.100 0.095 0.000 0.975 44 R CB -0.145 30.189 30.300 0.058 0.000 0.866 44 R HN 0.323 nan 8.270 nan 0.000 0.446 45 E N 0.321 120.566 120.200 0.076 0.000 2.110 45 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 45 E C 0.013 176.638 176.600 0.042 0.000 0.988 45 E CA 1.057 57.486 56.400 0.050 0.000 0.804 45 E CB 0.085 29.813 29.700 0.046 0.000 0.745 45 E HN 0.372 nan 8.360 nan 0.000 0.458 46 K N -0.206 120.226 120.400 0.053 0.000 2.087 46 K HA 0.557 4.877 4.320 -0.000 0.000 0.255 46 K C -0.242 176.362 176.600 0.006 0.000 0.988 46 K CA -0.068 56.234 56.287 0.024 0.000 0.915 46 K CB 1.648 34.160 32.500 0.021 0.000 1.043 46 K HN -0.009 nan 8.250 nan 0.000 0.457 47 A N 0.552 123.358 122.820 -0.023 0.000 1.953 47 A HA 0.313 4.633 4.320 -0.000 0.000 0.232 47 A C 0.528 178.094 177.584 -0.031 0.000 2.799 47 A CA 0.278 52.303 52.037 -0.019 0.000 2.066 47 A CB -1.820 17.176 19.000 -0.006 0.000 0.321 47 A HN 1.034 nan 8.150 nan 0.000 0.918 48 N N -0.710 117.961 118.700 -0.049 0.000 3.721 48 N HA -0.105 4.635 4.740 -0.000 0.000 0.208 48 N C 1.430 176.903 175.510 -0.061 0.000 0.203 48 N CA 3.365 56.372 53.050 -0.072 0.000 2.712 48 N CB -2.002 nan 38.487 nan 0.000 1.282 48 N HN 2.487 nan 8.380 nan 0.000 0.366 49 D N -0.299 120.068 120.400 -0.056 0.000 2.304 49 D HA 0.814 5.454 4.640 -0.000 0.000 0.247 49 D C 1.256 177.537 176.300 -0.031 0.000 1.089 49 D CA 0.632 54.605 54.000 -0.045 0.000 0.910 49 D CB 0.013 nan 40.800 nan 0.000 1.199 49 D HN 2.054 nan 8.370 nan 0.000 0.426 50 I N 0.115 120.668 120.570 -0.027 0.000 2.919 50 I HA 0.474 4.644 4.170 -0.000 0.000 0.303 50 I C 1.609 177.716 176.117 -0.017 0.000 1.221 50 I CA 0.637 61.925 61.300 -0.020 0.000 1.444 50 I CB -0.821 nan 38.000 nan 0.000 1.331 50 I HN 2.201 nan 8.210 nan 0.000 0.572 51 G N 2.377 111.170 108.800 -0.012 0.000 2.757 51 G HA2 0.566 4.526 3.960 -0.000 0.000 0.638 51 G HA3 0.566 4.526 3.960 -0.000 0.000 0.638 51 G C 0.361 175.257 174.900 -0.006 0.000 1.344 51 G CA 0.270 45.365 45.100 -0.009 0.000 0.855 51 G HN 3.158 nan 8.290 nan 0.000 0.537 52 F N -2.229 117.720 119.950 -0.002 0.000 1.974 52 F HA 0.395 4.922 4.527 -0.000 0.000 0.258 52 F C 0.906 176.708 175.800 0.004 0.000 1.045 52 F CA 1.647 59.649 58.000 0.004 0.000 0.902 52 F CB -1.561 nan 39.000 nan 0.000 1.343 52 F HN 3.118 nan 8.300 nan 0.000 0.742 53 N N 1.328 120.030 118.700 0.004 0.000 2.815 53 N HA 1.060 5.800 4.740 -0.000 0.000 0.253 53 N C -0.481 175.032 175.510 0.004 0.000 1.202 53 N CA 0.227 53.279 53.050 0.004 0.000 0.925 53 N CB 1.137 nan 38.487 nan 0.000 1.622 53 N HN 2.367 nan 8.380 nan 0.000 0.497 54 K N -1.449 118.954 120.400 0.005 0.000 2.762 54 K HA 1.088 5.408 4.320 -0.000 0.000 0.292 54 K C 1.471 178.074 176.600 0.005 0.000 1.008 54 K CA 1.453 57.744 56.287 0.007 0.000 1.142 54 K CB -0.883 nan 32.500 nan 0.000 1.490 54 K HN 2.551 nan 8.250 nan 0.000 0.581 55 F N -3.247 116.706 119.950 0.005 0.000 2.245 55 F HA 0.305 4.832 4.527 -0.000 0.000 0.656 55 F C 1.434 177.236 175.800 0.003 0.000 0.491 55 F CA 2.005 60.008 58.000 0.004 0.000 1.522 55 F CB -2.062 nan 39.000 nan 0.000 2.306 55 F HN 2.648 nan 8.300 nan 0.000 0.259 56 R N 0.000 120.501 120.500 0.002 0.000 2.786 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 56 R CA 0.000 56.101 56.100 0.001 0.000 0.921 56 R CB 0.000 nan 30.300 nan 0.000 0.687 56 R HN 0.000 nan 8.270 nan 0.000 0.535