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 1myk_1_B DATA FIRST_RESID 6 DATA SEQUENCE KMLQFNLRWP REVLDLVRKV AEENGRSVNS EIYQRVMESF KKEGR 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.610 176.600 0.017 0.000 0.988 6 K CA 0.000 56.294 56.287 0.011 0.000 0.838 6 K CB 0.000 32.507 32.500 0.011 0.000 1.064 7 M N 1.109 120.718 119.600 0.015 0.000 2.227 7 M HA 0.675 5.155 4.480 0.000 0.000 0.316 7 M C 0.098 176.427 176.300 0.048 0.000 1.144 7 M CA -1.396 53.919 55.300 0.026 0.000 1.121 7 M CB 0.679 33.283 32.600 0.007 0.000 1.440 7 M HN 0.748 nan 8.290 nan 0.000 0.473 8 L N 1.896 123.174 121.223 0.091 0.000 2.555 8 L HA 0.285 4.625 4.340 0.000 0.000 0.264 8 L C -0.680 176.332 176.870 0.236 0.000 0.972 8 L CA -0.570 54.341 54.840 0.119 0.000 0.876 8 L CB 1.573 43.682 42.059 0.083 0.000 1.216 8 L HN 0.821 nan 8.230 nan 0.000 0.415 9 Q N 4.300 124.194 119.800 0.156 0.000 2.364 9 Q HA 0.532 4.872 4.340 0.000 0.000 0.267 9 Q C -1.271 174.880 176.000 0.252 0.000 0.999 9 Q CA 0.222 56.102 55.803 0.129 0.000 0.886 9 Q CB 1.087 29.838 28.738 0.021 0.000 1.243 9 Q HN 0.447 nan 8.270 nan 0.000 0.415 10 F N -0.059 119.878 119.950 -0.023 0.000 2.741 10 F HA 0.658 5.185 4.527 0.000 0.000 0.313 10 F C -1.811 173.964 175.800 -0.043 0.000 1.153 10 F CA -1.283 56.704 58.000 -0.021 0.000 0.931 10 F CB 0.861 39.858 39.000 -0.004 0.000 1.335 10 F HN 0.797 nan 8.300 nan 0.000 0.460 11 N N 0.532 119.271 118.700 0.065 0.000 2.312 11 N HA 0.812 5.553 4.740 0.000 0.000 0.296 11 N C -1.916 173.587 175.510 -0.012 0.000 1.193 11 N CA -0.907 52.081 53.050 -0.104 0.000 0.773 11 N CB 2.673 41.107 38.487 -0.089 0.000 1.435 11 N HN 0.783 nan 8.380 nan 0.000 0.484 12 L N -0.718 120.410 121.223 -0.158 0.000 2.256 12 L HA 0.654 4.994 4.340 0.000 0.000 0.261 12 L C -0.363 176.421 176.870 -0.144 0.000 1.022 12 L CA -1.113 53.642 54.840 -0.140 0.000 0.828 12 L CB 1.989 43.772 42.059 -0.461 0.000 1.374 12 L HN 0.596 nan 8.230 nan 0.000 0.436 13 R N 0.308 120.821 120.500 0.022 0.000 2.539 13 R HA 0.402 4.742 4.340 0.000 0.000 0.295 13 R C -2.045 174.493 176.300 0.398 0.000 1.138 13 R CA -0.345 55.820 56.100 0.108 0.000 0.936 13 R CB 1.057 31.419 30.300 0.103 0.000 1.182 13 R HN 0.378 nan 8.270 nan 0.000 0.459 14 W N 3.177 124.482 121.300 0.008 0.000 2.799 14 W HA 0.473 5.133 4.660 0.000 0.000 0.349 14 W C -2.033 174.488 176.519 0.004 0.000 1.100 14 W CA -2.770 54.580 57.345 0.007 0.000 1.174 14 W CB 0.324 29.788 29.460 0.006 0.000 1.427 14 W HN 0.405 nan 8.180 nan 0.000 0.547 15 P HA 0.131 nan 4.420 nan 0.000 0.267 15 P C 1.183 178.551 177.300 0.113 0.000 1.209 15 P CA -0.024 63.136 63.100 0.101 0.000 0.763 15 P CB 0.681 32.403 31.700 0.036 0.000 0.816 16 R N 2.608 123.160 120.500 0.086 0.000 2.153 16 R HA -0.294 4.046 4.340 0.000 0.000 0.252 16 R C 1.187 177.526 176.300 0.066 0.000 1.158 16 R CA 2.012 58.156 56.100 0.073 0.000 0.975 16 R CB 0.002 30.329 30.300 0.046 0.000 0.871 16 R HN 0.507 nan 8.270 nan 0.000 0.450 17 E N -0.460 119.770 120.200 0.050 0.000 2.038 17 E HA -0.182 4.168 4.350 0.000 0.000 0.195 17 E C 1.971 178.601 176.600 0.049 0.000 1.000 17 E CA 1.735 58.157 56.400 0.037 0.000 0.803 17 E CB -0.260 29.451 29.700 0.018 0.000 0.750 17 E HN 0.162 nan 8.360 nan 0.000 0.448 18 V N 0.684 120.635 119.914 0.061 0.000 2.407 18 V HA -0.194 3.926 4.120 0.000 0.000 0.248 18 V C 2.163 178.359 176.094 0.170 0.000 1.055 18 V CA 1.297 63.646 62.300 0.080 0.000 1.049 18 V CB -0.441 31.392 31.823 0.017 0.000 0.662 18 V HN 0.175 nan 8.190 nan 0.000 0.455 19 L N 0.175 121.519 121.223 0.202 0.000 2.201 19 L HA -0.091 4.249 4.340 0.000 0.000 0.212 19 L C 1.951 178.878 176.870 0.094 0.000 1.105 19 L CA 1.771 56.717 54.840 0.176 0.000 0.775 19 L CB -0.732 41.405 42.059 0.129 0.000 0.913 19 L HN 0.283 nan 8.230 nan 0.000 0.440 20 D N -1.157 119.287 120.400 0.072 0.000 2.149 20 D HA -0.139 4.502 4.640 0.000 0.000 0.201 20 D C 2.089 178.415 176.300 0.044 0.000 0.972 20 D CA 0.820 54.847 54.000 0.045 0.000 0.835 20 D CB -0.018 40.803 40.800 0.034 0.000 0.966 20 D HN 0.209 nan 8.370 nan 0.000 0.476 21 L N 1.092 122.346 121.223 0.053 0.000 2.017 21 L HA -0.118 4.222 4.340 0.000 0.000 0.208 21 L C 2.412 179.314 176.870 0.054 0.000 1.073 21 L CA 1.379 56.245 54.840 0.044 0.000 0.745 21 L CB -0.825 41.256 42.059 0.038 0.000 0.894 21 L HN 0.049 nan 8.230 nan 0.000 0.432 22 V N -2.095 117.869 119.914 0.084 0.000 2.427 22 V HA -0.206 3.914 4.120 0.000 0.000 0.248 22 V C 2.586 178.712 176.094 0.053 0.000 1.051 22 V CA 1.604 63.956 62.300 0.087 0.000 1.048 22 V CB -0.768 31.144 31.823 0.148 0.000 0.666 22 V HN 0.472 nan 8.190 nan 0.000 0.456 23 R N 0.195 120.720 120.500 0.042 0.000 2.073 23 R HA -0.108 4.232 4.340 0.000 0.000 0.234 23 R C 2.601 178.913 176.300 0.019 0.000 1.134 23 R CA 1.728 57.841 56.100 0.021 0.000 0.952 23 R CB -0.519 29.790 30.300 0.014 0.000 0.850 23 R HN 0.447 nan 8.270 nan 0.000 0.433 24 K N 0.919 121.332 120.400 0.022 0.000 2.063 24 K HA -0.130 4.191 4.320 0.000 0.000 0.208 24 K C 1.858 178.469 176.600 0.018 0.000 1.048 24 K CA 1.398 57.695 56.287 0.018 0.000 0.928 24 K CB -0.072 32.439 32.500 0.019 0.000 0.713 24 K HN 0.067 nan 8.250 nan 0.000 0.442 25 V N 0.749 120.677 119.914 0.024 0.000 2.649 25 V HA -0.108 4.013 4.120 0.000 0.000 0.248 25 V C 2.412 178.519 176.094 0.022 0.000 1.054 25 V CA 1.378 63.692 62.300 0.022 0.000 1.073 25 V CB -0.286 31.553 31.823 0.027 0.000 0.699 25 V HN 0.335 nan 8.190 nan 0.000 0.463 26 A N 0.095 122.929 122.820 0.023 0.000 1.855 26 A HA -0.225 4.095 4.320 0.000 0.000 0.215 26 A C 2.166 179.757 177.584 0.013 0.000 1.191 26 A CA 1.977 54.025 52.037 0.019 0.000 0.613 26 A CB -0.520 18.489 19.000 0.016 0.000 0.829 26 A HN 0.478 nan 8.150 nan 0.000 0.442 27 E N -0.031 120.175 120.200 0.010 0.000 2.049 27 E HA -0.234 4.116 4.350 0.000 0.000 0.198 27 E C 1.930 178.534 176.600 0.008 0.000 1.007 27 E CA 1.805 58.209 56.400 0.007 0.000 0.809 27 E CB -0.343 29.361 29.700 0.006 0.000 0.749 27 E HN 0.694 nan 8.360 nan 0.000 0.450 28 E N -0.509 119.697 120.200 0.009 0.000 2.171 28 E HA -0.216 4.134 4.350 0.000 0.000 0.197 28 E C 0.869 177.475 176.600 0.009 0.000 0.997 28 E CA 1.562 57.968 56.400 0.009 0.000 0.810 28 E CB -0.110 29.596 29.700 0.010 0.000 0.738 28 E HN 0.331 nan 8.360 nan 0.000 0.467 29 N N -1.416 117.291 118.700 0.011 0.000 2.236 29 N HA 0.146 4.886 4.740 0.000 0.000 0.196 29 N C 0.347 175.864 175.510 0.012 0.000 1.114 29 N CA 0.389 53.446 53.050 0.012 0.000 0.859 29 N CB 1.363 39.860 38.487 0.016 0.000 0.982 29 N HN 0.197 nan 8.380 nan 0.000 0.493 30 G N 1.102 109.907 108.800 0.009 0.000 2.198 30 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 30 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 30 G C -0.020 174.884 174.900 0.007 0.000 1.042 30 G CA 0.058 45.162 45.100 0.007 0.000 0.791 30 G HN 0.261 nan 8.290 nan 0.000 0.502 31 R N -0.443 120.063 120.500 0.009 0.000 2.923 31 R HA 0.714 5.055 4.340 0.000 0.000 0.252 31 R C 0.697 176.999 176.300 0.003 0.000 1.130 31 R CA -0.104 56.002 56.100 0.010 0.000 1.043 31 R CB 1.185 31.497 30.300 0.021 0.000 1.205 31 R HN 0.429 nan 8.270 nan 0.000 0.495 32 S N -0.684 115.015 115.700 -0.003 0.000 2.652 32 S HA 0.118 4.589 4.470 0.000 0.000 0.270 32 S C 1.263 175.856 174.600 -0.011 0.000 1.243 32 S CA -0.909 57.282 58.200 -0.015 0.000 0.999 32 S CB 1.365 64.548 63.200 -0.027 0.000 0.973 32 S HN 0.324 nan 8.310 nan 0.000 0.544 33 V N 1.674 121.573 119.914 -0.025 0.000 2.343 33 V HA -0.171 3.949 4.120 0.000 0.000 0.247 33 V C 2.736 178.812 176.094 -0.031 0.000 1.051 33 V CA 2.310 64.595 62.300 -0.026 0.000 1.036 33 V CB -1.361 30.430 31.823 -0.053 0.000 0.654 33 V HN 0.972 nan 8.190 nan 0.000 0.451 34 N N 0.172 118.838 118.700 -0.056 0.000 2.061 34 N HA -0.210 4.530 4.740 0.000 0.000 0.193 34 N C 2.076 177.598 175.510 0.020 0.000 1.030 34 N CA 2.163 55.179 53.050 -0.057 0.000 0.856 34 N CB -0.381 38.053 38.487 -0.087 0.000 1.023 34 N HN 0.372 nan 8.380 nan 0.000 0.424 35 S N -0.660 115.053 115.700 0.021 0.000 2.406 35 S HA -0.070 4.400 4.470 0.000 0.000 0.228 35 S C 1.725 176.396 174.600 0.119 0.000 1.020 35 S CA 1.082 59.328 58.200 0.076 0.000 0.965 35 S CB -0.434 62.787 63.200 0.035 0.000 0.798 35 S HN 0.437 nan 8.310 nan 0.000 0.488 36 E N 1.444 121.687 120.200 0.071 0.000 2.051 36 E HA -0.063 4.287 4.350 0.000 0.000 0.192 36 E C 1.739 178.389 176.600 0.083 0.000 0.991 36 E CA 1.622 58.062 56.400 0.067 0.000 0.799 36 E CB -0.478 29.250 29.700 0.047 0.000 0.748 36 E HN 0.668 nan 8.360 nan 0.000 0.449 37 I N -0.300 120.327 120.570 0.095 0.000 2.286 37 I HA -0.207 3.963 4.170 0.000 0.000 0.245 37 I C 2.091 178.282 176.117 0.123 0.000 1.104 37 I CA 1.041 62.409 61.300 0.113 0.000 1.397 37 I CB -0.373 37.689 38.000 0.105 0.000 1.072 37 I HN 0.185 nan 8.210 nan 0.000 0.417 38 Y N 2.025 122.345 120.300 0.034 0.000 2.165 38 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 38 Y C 2.684 178.597 175.900 0.021 0.000 1.155 38 Y CA 1.662 59.788 58.100 0.043 0.000 1.164 38 Y CB -0.155 38.333 38.460 0.046 0.000 0.978 38 Y HN 0.164 nan 8.280 nan 0.000 0.513 39 Q N 0.469 120.309 119.800 0.067 0.000 2.020 39 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 39 Q C 2.348 178.288 176.000 -0.101 0.000 0.982 39 Q CA 1.969 57.756 55.803 -0.027 0.000 0.838 39 Q CB -0.557 28.215 28.738 0.058 0.000 0.899 39 Q HN 0.551 nan 8.270 nan 0.000 0.423 40 R N -0.032 120.432 120.500 -0.059 0.000 2.091 40 R HA -0.086 4.254 4.340 0.000 0.000 0.238 40 R C 2.464 178.667 176.300 -0.162 0.000 1.136 40 R CA 1.306 57.361 56.100 -0.076 0.000 0.959 40 R CB -0.471 29.814 30.300 -0.026 0.000 0.856 40 R HN 0.053 nan 8.270 nan 0.000 0.437 41 V N 0.941 120.728 119.914 -0.211 0.000 2.307 41 V HA -0.244 3.876 4.120 0.000 0.000 0.245 41 V C 2.350 178.104 176.094 -0.566 0.000 1.045 41 V CA 1.527 63.592 62.300 -0.391 0.000 1.024 41 V CB -0.306 31.333 31.823 -0.305 0.000 0.651 41 V HN 0.299 nan 8.190 nan 0.000 0.449 42 M N -0.589 118.744 119.600 -0.446 0.000 2.213 42 M HA -0.133 4.348 4.480 0.000 0.000 0.263 42 M C 2.157 178.354 176.300 -0.171 0.000 1.062 42 M CA 1.479 56.590 55.300 -0.315 0.000 1.105 42 M CB -1.105 31.242 32.600 -0.422 0.000 1.385 42 M HN 0.372 nan 8.290 nan 0.000 0.417 43 E N 0.669 120.767 120.200 -0.170 0.000 2.072 43 E HA -0.106 4.244 4.350 0.000 0.000 0.191 43 E C 2.042 178.590 176.600 -0.087 0.000 0.985 43 E CA 1.835 58.180 56.400 -0.093 0.000 0.801 43 E CB -0.107 29.547 29.700 -0.078 0.000 0.750 43 E HN 0.515 nan 8.360 nan 0.000 0.452 44 S N -0.407 115.192 115.700 -0.169 0.000 2.356 44 S HA -0.152 4.319 4.470 0.000 0.000 0.223 44 S C 1.959 176.536 174.600 -0.037 0.000 1.032 44 S CA 1.111 59.222 58.200 -0.149 0.000 1.005 44 S CB -0.755 62.300 63.200 -0.242 0.000 0.867 44 S HN 0.204 nan 8.310 nan 0.000 0.449 45 F N 2.238 122.165 119.950 -0.038 0.000 2.171 45 F HA 0.166 4.694 4.527 0.000 0.000 0.300 45 F C 2.519 178.303 175.800 -0.028 0.000 1.090 45 F CA 0.801 58.781 58.000 -0.033 0.000 1.293 45 F CB -1.074 37.901 39.000 -0.041 0.000 1.013 45 F HN 0.190 nan 8.300 nan 0.000 0.486 46 K N 0.845 121.332 120.400 0.146 0.000 1.991 46 K HA -0.194 4.126 4.320 0.000 0.000 0.212 46 K C 1.983 178.615 176.600 0.054 0.000 1.049 46 K CA 1.519 57.851 56.287 0.075 0.000 0.932 46 K CB -0.330 32.189 32.500 0.033 0.000 0.717 46 K HN -0.134 nan 8.250 nan 0.000 0.441 47 K N 0.655 121.077 120.400 0.036 0.000 2.280 47 K HA -0.133 4.187 4.320 0.000 0.000 0.202 47 K C 1.066 177.688 176.600 0.037 0.000 1.047 47 K CA 1.586 57.889 56.287 0.026 0.000 0.942 47 K CB 0.001 32.506 32.500 0.009 0.000 0.739 47 K HN 0.529 nan 8.250 nan 0.000 0.457 48 E N -1.247 118.992 120.200 0.064 0.000 2.451 48 E HA 0.141 4.491 4.350 0.000 0.000 0.194 48 E C 0.602 177.234 176.600 0.054 0.000 1.027 48 E CA 0.287 56.725 56.400 0.063 0.000 0.914 48 E CB 0.159 29.912 29.700 0.089 0.000 1.054 48 E HN 0.112 nan 8.360 nan 0.000 0.461 49 G N 0.393 109.222 108.800 0.048 0.000 2.269 49 G HA2 -0.434 3.526 3.960 0.000 0.000 0.277 49 G HA3 -0.434 3.526 3.960 0.000 0.000 0.277 49 G C 0.523 175.430 174.900 0.012 0.000 1.008 49 G CA 0.727 45.844 45.100 0.028 0.000 0.774 49 G HN 0.704 nan 8.290 nan 0.000 0.511 50 R N 0.000 120.511 120.500 0.018 0.000 2.786 50 R HA 0.000 4.340 4.340 0.000 0.000 0.208 50 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 50 R CB 0.000 30.213 30.300 -0.145 0.000 0.687 50 R HN 0.000 nan 8.270 nan 0.000 0.535