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 3or9_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 0.000 176.543 176.600 -0.095 0.000 1.382 19 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 19 E CB 0.000 29.689 29.700 -0.017 0.000 0.812 20 I N -0.102 120.431 120.570 -0.062 0.000 3.783 20 I HA 0.447 4.617 4.170 -0.000 0.000 0.310 20 I C 0.263 176.350 176.117 -0.051 0.000 1.274 20 I CA 0.001 61.256 61.300 -0.074 0.000 1.294 20 I CB 0.660 38.629 38.000 -0.052 0.000 1.051 20 I HN -0.108 nan 8.210 nan 0.000 0.435 21 D N -0.378 119.992 120.400 -0.050 0.000 2.661 21 D HA 0.214 4.854 4.640 -0.000 0.000 0.228 21 D C -0.468 175.793 176.300 -0.064 0.000 1.210 21 D CA -0.651 53.294 54.000 -0.093 0.000 0.826 21 D CB 1.469 42.157 40.800 -0.188 0.000 1.542 21 D HN 0.134 nan 8.370 nan 0.000 0.447 22 Y N 0.281 120.575 120.300 -0.009 0.000 2.462 22 Y HA 0.387 4.937 4.550 -0.000 0.000 0.293 22 Y C 1.082 176.982 175.900 0.000 0.000 1.195 22 Y CA 0.165 58.263 58.100 -0.004 0.000 1.276 22 Y CB 0.125 38.587 38.460 0.002 0.000 1.082 22 Y HN 0.097 nan 8.280 nan 0.000 0.514 23 K N -0.020 120.203 120.400 -0.294 0.000 2.391 23 K HA 0.090 4.409 4.320 -0.000 0.000 0.197 23 K C -0.396 176.149 176.600 -0.092 0.000 1.087 23 K CA 0.301 56.448 56.287 -0.232 0.000 1.012 23 K CB 0.284 32.554 32.500 -0.383 0.000 0.925 23 K HN 0.236 nan 8.250 nan 0.000 0.547 24 D N 2.656 123.017 120.400 -0.065 0.000 2.848 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.232 24 D C 1.311 177.620 176.300 0.015 0.000 1.107 24 D CA 0.037 54.027 54.000 -0.017 0.000 1.020 24 D CB -0.331 40.471 40.800 0.003 0.000 1.148 24 D HN 0.309 nan 8.370 nan 0.000 0.453 25 I N -2.441 118.135 120.570 0.010 0.000 2.399 25 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 25 I C 1.929 178.060 176.117 0.023 0.000 1.146 25 I CA 1.095 62.409 61.300 0.022 0.000 1.412 25 I CB -0.147 37.862 38.000 0.015 0.000 1.076 25 I HN 0.114 nan 8.210 nan 0.000 0.432 26 A N 0.885 123.714 122.820 0.016 0.000 2.021 26 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 26 A C 2.252 179.847 177.584 0.017 0.000 1.163 26 A CA 1.592 53.635 52.037 0.010 0.000 0.676 26 A CB -0.758 18.243 19.000 0.003 0.000 0.818 26 A HN 0.494 nan 8.150 nan 0.000 0.453 27 T N 0.085 114.663 114.554 0.039 0.000 2.894 27 T HA -0.005 4.345 4.350 -0.000 0.000 0.258 27 T C 1.704 176.486 174.700 0.136 0.000 1.043 27 T CA 1.065 63.209 62.100 0.072 0.000 1.141 27 T CB -0.239 68.689 68.868 0.100 0.000 0.873 27 T HN 0.193 nan 8.240 nan 0.000 0.449 28 L N 2.131 123.444 121.223 0.149 0.000 2.042 28 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 28 L C 2.357 179.325 176.870 0.164 0.000 1.076 28 L CA 1.666 56.634 54.840 0.213 0.000 0.749 28 L CB -0.709 41.419 42.059 0.115 0.000 0.893 28 L HN 0.395 nan 8.230 nan 0.000 0.432 29 K N -1.041 119.399 120.400 0.066 0.000 2.520 29 K HA -0.158 4.162 4.320 -0.000 0.000 0.197 29 K C 1.188 177.776 176.600 -0.020 0.000 1.043 29 K CA 1.729 58.031 56.287 0.024 0.000 0.944 29 K CB -0.717 31.786 32.500 0.004 0.000 0.770 29 K HN 0.432 nan 8.250 nan 0.000 0.480 30 N N -0.533 118.121 118.700 -0.076 0.000 2.461 30 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 30 N C -0.148 175.091 175.510 -0.451 0.000 1.134 30 N CA 0.258 53.141 53.050 -0.279 0.000 0.878 30 N CB 0.157 38.394 38.487 -0.417 0.000 0.972 30 N HN 0.273 nan 8.380 nan 0.000 0.456 31 Y N 0.428 120.732 120.300 0.007 0.000 2.675 31 Y HA 0.350 4.900 4.550 -0.000 0.000 0.248 31 Y C -0.011 175.892 175.900 0.005 0.000 1.161 31 Y CA -0.725 57.381 58.100 0.010 0.000 1.203 31 Y CB 0.524 38.995 38.460 0.018 0.000 1.262 31 Y HN -0.008 nan 8.280 nan 0.000 0.544 32 I N -3.196 117.429 120.570 0.092 0.000 2.647 32 I HA 0.594 4.763 4.170 -0.000 0.000 0.295 32 I C -0.027 176.104 176.117 0.023 0.000 1.078 32 I CA -0.845 60.489 61.300 0.057 0.000 1.048 32 I CB 2.145 40.170 38.000 0.043 0.000 1.239 32 I HN -0.200 nan 8.210 nan 0.000 0.421 33 T N 2.141 116.708 114.554 0.021 0.000 2.689 33 T HA 0.141 4.490 4.350 -0.000 0.000 0.308 33 T C 1.066 175.769 174.700 0.005 0.000 1.021 33 T CA 0.301 62.407 62.100 0.010 0.000 0.973 33 T CB 0.593 69.468 68.868 0.012 0.000 1.113 33 T HN 0.829 nan 8.240 nan 0.000 0.522 34 E N 0.146 120.348 120.200 0.002 0.000 2.150 34 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 34 E C 2.077 178.680 176.600 0.004 0.000 0.985 34 E CA 1.258 57.659 56.400 0.001 0.000 0.814 34 E CB -0.071 29.629 29.700 -0.000 0.000 0.752 34 E HN 0.634 nan 8.360 nan 0.000 0.466 35 S N -0.438 115.265 115.700 0.006 0.000 2.603 35 S HA 0.208 4.678 4.470 -0.000 0.000 0.220 35 S C 1.563 176.170 174.600 0.012 0.000 0.967 35 S CA 0.267 58.471 58.200 0.007 0.000 0.920 35 S CB 0.491 63.695 63.200 0.007 0.000 0.773 35 S HN 0.445 nan 8.310 nan 0.000 0.529 36 G N 1.385 110.191 108.800 0.009 0.000 2.225 36 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 36 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 36 G C 0.041 174.947 174.900 0.009 0.000 0.988 36 G CA 0.053 45.156 45.100 0.004 0.000 0.625 36 G HN 0.545 nan 8.290 nan 0.000 0.527 37 K N 0.543 120.954 120.400 0.018 0.000 2.436 37 K HA 0.412 4.731 4.320 -0.000 0.000 0.275 37 K C 1.010 177.628 176.600 0.030 0.000 0.999 37 K CA -0.185 56.117 56.287 0.025 0.000 0.980 37 K CB 0.825 33.340 32.500 0.024 0.000 0.919 37 K HN 0.326 nan 8.250 nan 0.000 0.484 38 I N 2.345 122.936 120.570 0.034 0.000 2.754 38 I HA -0.033 4.137 4.170 -0.000 0.000 0.285 38 I C 0.023 176.172 176.117 0.054 0.000 1.166 38 I CA -0.317 61.011 61.300 0.047 0.000 1.417 38 I CB 0.828 38.852 38.000 0.039 0.000 1.382 38 I HN 0.216 nan 8.210 nan 0.000 0.588 39 V N 7.614 127.575 119.914 0.079 0.000 2.394 39 V HA 0.261 4.381 4.120 -0.000 0.000 0.282 39 V C -1.791 174.350 176.094 0.079 0.000 1.031 39 V CA -1.623 60.723 62.300 0.077 0.000 0.881 39 V CB 1.007 32.884 31.823 0.090 0.000 0.982 39 V HN 0.644 nan 8.190 nan 0.000 0.451 40 P HA 0.070 nan 4.420 nan 0.000 0.272 40 P C 0.648 177.985 177.300 0.061 0.000 1.243 40 P CA 0.009 63.139 63.100 0.049 0.000 0.803 40 P CB 0.558 32.280 31.700 0.037 0.000 0.974 41 S N -0.006 115.724 115.700 0.050 0.000 2.446 41 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 41 S C 1.722 176.349 174.600 0.044 0.000 1.016 41 S CA 0.534 58.767 58.200 0.054 0.000 0.943 41 S CB -0.570 62.655 63.200 0.041 0.000 0.786 41 S HN 0.577 nan 8.310 nan 0.000 0.508 42 R N 0.917 121.438 120.500 0.034 0.000 2.261 42 R HA -0.059 4.280 4.340 -0.000 0.000 0.236 42 R C 1.179 177.495 176.300 0.026 0.000 1.141 42 R CA 1.098 57.214 56.100 0.026 0.000 1.001 42 R CB -0.469 29.843 30.300 0.021 0.000 0.866 42 R HN 0.315 nan 8.270 nan 0.000 0.468 43 I N 1.260 121.851 120.570 0.035 0.000 3.341 43 I HA -0.080 4.090 4.170 -0.000 0.000 0.243 43 I C 2.371 178.511 176.117 0.039 0.000 1.094 43 I CA 1.421 62.739 61.300 0.031 0.000 1.507 43 I CB -1.358 36.660 38.000 0.030 0.000 1.441 43 I HN 0.249 nan 8.210 nan 0.000 0.465 44 T N -0.291 114.303 114.554 0.067 0.000 2.996 44 T HA -0.055 4.295 4.350 -0.000 0.000 0.271 44 T C 1.695 176.446 174.700 0.085 0.000 1.126 44 T CA 1.039 63.196 62.100 0.094 0.000 1.103 44 T CB -0.826 68.172 68.868 0.217 0.000 0.870 44 T HN 0.610 nan 8.240 nan 0.000 0.528 45 G N 0.954 109.790 108.800 0.059 0.000 2.216 45 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.269 45 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.269 45 G C 0.359 175.285 174.900 0.043 0.000 0.981 45 G CA 0.895 46.019 45.100 0.040 0.000 0.658 45 G HN 1.040 nan 8.290 nan 0.000 0.539 46 T N 1.093 115.694 114.554 0.078 0.000 2.939 46 T HA 0.333 4.683 4.350 -0.000 0.000 0.319 46 T C 1.696 176.410 174.700 0.023 0.000 1.082 46 T CA 0.351 62.491 62.100 0.066 0.000 1.133 46 T CB 0.316 69.243 68.868 0.097 0.000 1.019 46 T HN 0.439 nan 8.240 nan 0.000 0.548 47 R N 2.747 123.234 120.500 -0.023 0.000 3.255 47 R HA 0.238 4.577 4.340 -0.000 0.000 0.268 47 R C 1.729 178.054 176.300 0.042 0.000 1.121 47 R CA 0.474 56.559 56.100 -0.024 0.000 1.133 47 R CB -1.074 29.153 30.300 -0.121 0.000 1.038 47 R HN 0.807 nan 8.270 nan 0.000 0.523 48 A N 0.313 123.168 122.820 0.060 0.000 1.862 48 A HA -0.031 4.288 4.320 -0.000 0.000 0.211 48 A C 2.206 179.843 177.584 0.087 0.000 1.220 48 A CA 1.170 53.245 52.037 0.063 0.000 0.616 48 A CB -0.386 18.642 19.000 0.046 0.000 0.878 48 A HN 0.589 nan 8.150 nan 0.000 0.453 49 K N -1.279 119.198 120.400 0.129 0.000 2.057 49 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 49 K C 1.714 178.366 176.600 0.088 0.000 1.049 49 K CA 1.700 58.048 56.287 0.102 0.000 0.931 49 K CB -0.374 32.201 32.500 0.126 0.000 0.714 49 K HN 0.595 nan 8.250 nan 0.000 0.440 50 Y N 0.112 120.390 120.300 -0.037 0.000 2.333 50 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 50 Y C 2.483 178.324 175.900 -0.099 0.000 1.144 50 Y CA 0.971 59.032 58.100 -0.064 0.000 1.228 50 Y CB 0.070 38.493 38.460 -0.061 0.000 0.985 50 Y HN 0.231 nan 8.280 nan 0.000 0.542 51 Q N 0.789 120.629 119.800 0.066 0.000 2.083 51 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 51 Q C 2.007 177.991 176.000 -0.026 0.000 0.969 51 Q CA 1.510 57.309 55.803 -0.006 0.000 0.838 51 Q CB -0.048 28.700 28.738 0.016 0.000 0.900 51 Q HN 0.311 nan 8.270 nan 0.000 0.436 52 R N -0.296 120.198 120.500 -0.011 0.000 2.070 52 R HA -0.137 4.202 4.340 -0.000 0.000 0.232 52 R C 2.485 178.760 176.300 -0.042 0.000 1.138 52 R CA 1.751 57.840 56.100 -0.019 0.000 0.936 52 R CB -0.396 29.897 30.300 -0.011 0.000 0.839 52 R HN 0.432 nan 8.270 nan 0.000 0.429 53 Q N 0.424 120.178 119.800 -0.075 0.000 2.112 53 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 53 Q C 2.188 178.132 176.000 -0.093 0.000 0.987 53 Q CA 1.119 56.859 55.803 -0.106 0.000 0.858 53 Q CB -0.187 28.428 28.738 -0.205 0.000 0.905 53 Q HN 0.211 nan 8.270 nan 0.000 0.420 54 L N 0.654 121.805 121.223 -0.119 0.000 1.941 54 L HA -0.279 4.061 4.340 -0.000 0.000 0.224 54 L C 2.386 179.208 176.870 -0.079 0.000 1.081 54 L CA 2.421 57.170 54.840 -0.151 0.000 0.784 54 L CB -1.641 40.270 42.059 -0.246 0.000 0.894 54 L HN 0.251 nan 8.230 nan 0.000 0.436 55 A N -0.429 122.359 122.820 -0.054 0.000 1.903 55 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 55 A C 2.458 180.047 177.584 0.007 0.000 1.191 55 A CA 2.460 54.490 52.037 -0.013 0.000 0.638 55 A CB -0.770 18.231 19.000 0.001 0.000 0.823 55 A HN 0.553 nan 8.150 nan 0.000 0.451 56 R N -0.446 120.056 120.500 0.004 0.000 2.113 56 R HA -0.190 4.150 4.340 -0.000 0.000 0.244 56 R C 2.213 178.535 176.300 0.036 0.000 1.142 56 R CA 1.961 58.073 56.100 0.020 0.000 0.953 56 R CB -0.484 29.817 30.300 0.001 0.000 0.860 56 R HN 0.463 nan 8.270 nan 0.000 0.438 57 A N 0.491 123.331 122.820 0.034 0.000 2.014 57 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 57 A C 2.112 179.741 177.584 0.075 0.000 1.163 57 A CA 0.964 53.052 52.037 0.084 0.000 0.652 57 A CB -0.309 18.742 19.000 0.084 0.000 0.808 57 A HN 0.380 nan 8.150 nan 0.000 0.449 58 I N -0.311 120.277 120.570 0.030 0.000 2.110 58 I HA -0.278 3.892 4.170 -0.000 0.000 0.236 58 I C 2.439 178.534 176.117 -0.037 0.000 1.068 58 I CA 1.691 62.993 61.300 0.003 0.000 1.333 58 I CB -0.401 37.596 38.000 -0.006 0.000 1.054 58 I HN 0.291 nan 8.210 nan 0.000 0.402 59 K N 0.578 120.972 120.400 -0.010 0.000 2.015 59 K HA -0.279 4.041 4.320 -0.000 0.000 0.216 59 K C 2.210 178.866 176.600 0.093 0.000 1.052 59 K CA 1.812 58.100 56.287 0.001 0.000 0.937 59 K CB -0.420 32.186 32.500 0.177 0.000 0.719 59 K HN 0.112 nan 8.250 nan 0.000 0.446 60 R N 0.499 121.081 120.500 0.137 0.000 2.153 60 R HA -0.244 4.096 4.340 -0.000 0.000 0.252 60 R C 2.199 178.514 176.300 0.027 0.000 1.158 60 R CA 1.825 57.977 56.100 0.087 0.000 0.975 60 R CB -0.296 29.996 30.300 -0.014 0.000 0.871 60 R HN 0.364 nan 8.270 nan 0.000 0.450 61 A N -0.004 122.832 122.820 0.026 0.000 1.930 61 A HA -0.057 4.262 4.320 -0.000 0.000 0.215 61 A C 2.029 179.568 177.584 -0.076 0.000 1.176 61 A CA 0.988 53.044 52.037 0.032 0.000 0.632 61 A CB -0.241 18.801 19.000 0.069 0.000 0.819 61 A HN 0.291 nan 8.150 nan 0.000 0.445 62 R N -1.423 118.928 120.500 -0.249 0.000 2.083 62 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 62 R C 1.733 177.832 176.300 -0.336 0.000 1.137 62 R CA 1.843 57.602 56.100 -0.567 0.000 0.951 62 R CB -0.586 28.949 30.300 -1.276 0.000 0.851 62 R HN 0.615 nan 8.270 nan 0.000 0.434 63 Y N 0.431 120.708 120.300 -0.038 0.000 2.569 63 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 63 Y C 1.284 177.205 175.900 0.036 0.000 1.144 63 Y CA 0.757 58.913 58.100 0.095 0.000 1.321 63 Y CB 0.010 38.511 38.460 0.068 0.000 0.982 63 Y HN 0.024 nan 8.280 nan 0.000 0.558 64 L N -0.986 120.299 121.223 0.104 0.000 3.062 64 L HA 0.174 4.514 4.340 -0.000 0.000 0.255 64 L C 1.163 178.061 176.870 0.048 0.000 1.274 64 L CA -0.168 54.713 54.840 0.069 0.000 1.047 64 L CB -0.074 42.012 42.059 0.045 0.000 1.402 64 L HN -0.034 nan 8.230 nan 0.000 0.550 65 S N 0.232 115.956 115.700 0.041 0.000 3.405 65 S HA -0.213 4.257 4.470 -0.000 0.000 0.378 65 S C 1.186 175.787 174.600 0.002 0.000 1.012 65 S CA 0.642 58.854 58.200 0.020 0.000 1.144 65 S CB -0.701 62.520 63.200 0.035 0.000 0.903 65 S HN 0.517 nan 8.310 nan 0.000 0.470 66 L N -0.741 120.477 121.223 -0.009 0.000 2.477 66 L HA 0.409 4.749 4.340 -0.000 0.000 0.220 66 L C 0.781 177.635 176.870 -0.028 0.000 1.106 66 L CA 0.584 55.427 54.840 0.004 0.000 0.851 66 L CB 0.155 42.242 42.059 0.046 0.000 0.994 66 L HN 0.392 nan 8.230 nan 0.000 0.462 67 L N -0.976 120.195 121.223 -0.087 0.000 2.518 67 L HA 0.418 4.757 4.340 -0.000 0.000 0.257 67 L C -2.645 174.115 176.870 -0.183 0.000 0.980 67 L CA -1.601 53.170 54.840 -0.113 0.000 0.837 67 L CB 2.767 44.751 42.059 -0.125 0.000 1.410 67 L HN -0.266 nan 8.230 nan 0.000 0.410 68 P HA 0.274 nan 4.420 nan 0.000 0.285 68 P C -0.531 176.693 177.300 -0.128 0.000 1.259 68 P CA -0.188 62.878 63.100 -0.058 0.000 0.794 68 P CB 0.621 32.332 31.700 0.019 0.000 0.940 69 Y N -0.202 120.079 120.300 -0.032 0.000 2.201 69 Y HA 0.001 4.550 4.550 -0.000 0.000 0.292 69 Y C 1.800 177.679 175.900 -0.036 0.000 1.119 69 Y CA 1.141 59.208 58.100 -0.055 0.000 1.127 69 Y CB -0.504 37.911 38.460 -0.075 0.000 1.019 69 Y HN 0.258 nan 8.280 nan 0.000 0.514 70 T N 0.275 114.933 114.554 0.173 0.000 2.927 70 T HA 0.076 4.426 4.350 -0.000 0.000 0.281 70 T C 0.635 175.351 174.700 0.028 0.000 0.998 70 T CA -0.494 61.636 62.100 0.050 0.000 1.019 70 T CB 0.831 69.675 68.868 -0.040 0.000 1.061 70 T HN 0.445 nan 8.240 nan 0.000 0.518 71 D N 1.827 122.226 120.400 -0.002 0.000 2.340 71 D HA 0.051 4.690 4.640 -0.000 0.000 0.217 71 D C 1.217 177.510 176.300 -0.012 0.000 1.081 71 D CA -0.316 53.685 54.000 0.002 0.000 0.842 71 D CB 0.246 41.047 40.800 0.000 0.000 0.934 71 D HN 0.288 nan 8.370 nan 0.000 0.511 72 R N 0.172 120.634 120.500 -0.063 0.000 2.210 72 R HA 0.109 4.449 4.340 -0.000 0.000 0.203 72 R C 0.662 176.940 176.300 -0.036 0.000 1.010 72 R CA 0.403 56.443 56.100 -0.100 0.000 1.008 72 R CB -0.368 29.802 30.300 -0.216 0.000 0.923 72 R HN 0.342 nan 8.270 nan 0.000 0.469 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 56.063 56.048 0.026 0.000 1.023 73 H CB 0.000 29.786 29.762 0.039 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496