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 1b01_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KGQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 3.650 124.050 120.400 0.000 0.000 2.436 2 K HA 0.352 4.672 4.320 0.000 0.000 0.275 2 K C -0.716 175.884 176.600 -0.001 0.000 0.999 2 K CA 0.287 56.574 56.287 -0.000 0.000 0.980 2 K CB 0.705 33.205 32.500 -0.000 0.000 0.919 2 K HN 0.474 nan 8.250 nan 0.000 0.484 3 K N 2.881 123.280 120.400 -0.001 0.000 2.395 3 K HA 0.412 4.732 4.320 0.000 0.000 0.247 3 K C -0.496 176.102 176.600 -0.003 0.000 0.973 3 K CA -1.026 55.260 56.287 -0.002 0.000 0.828 3 K CB 2.001 34.500 32.500 -0.002 0.000 1.272 3 K HN 0.437 nan 8.250 nan 0.000 0.439 4 R N 0.974 121.472 120.500 -0.003 0.000 2.598 4 R HA 0.543 4.883 4.340 0.000 0.000 0.279 4 R C -0.808 175.489 176.300 -0.005 0.000 0.984 4 R CA -1.057 55.041 56.100 -0.004 0.000 0.999 4 R CB 0.966 31.264 30.300 -0.003 0.000 1.114 4 R HN 0.387 nan 8.270 nan 0.000 0.493 5 L N 0.477 121.696 121.223 -0.006 0.000 2.516 5 L HA 0.288 4.628 4.340 0.000 0.000 0.267 5 L C -1.053 175.812 176.870 -0.008 0.000 0.957 5 L CA -0.072 54.764 54.840 -0.007 0.000 0.860 5 L CB 2.417 44.470 42.059 -0.009 0.000 1.265 5 L HN 0.513 nan 8.230 nan 0.000 0.403 6 T N 6.359 120.909 114.554 -0.007 0.000 2.743 6 T HA 0.619 4.969 4.350 0.000 0.000 0.293 6 T C 0.091 174.786 174.700 -0.009 0.000 0.945 6 T CA -0.131 61.965 62.100 -0.007 0.000 1.030 6 T CB 0.199 69.063 68.868 -0.006 0.000 0.912 6 T HN 0.581 nan 8.240 nan 0.000 0.483 7 I N 0.173 120.737 120.570 -0.010 0.000 3.170 7 I HA 0.856 5.026 4.170 0.000 0.000 0.312 7 I C -0.535 175.575 176.117 -0.011 0.000 1.085 7 I CA -1.189 60.103 61.300 -0.012 0.000 0.999 7 I CB 2.579 40.570 38.000 -0.015 0.000 1.233 7 I HN 0.493 nan 8.210 nan 0.000 0.467 8 T N 1.764 116.311 114.554 -0.012 0.000 2.841 8 T HA 0.716 5.066 4.350 0.000 0.000 0.285 8 T C -0.649 174.043 174.700 -0.012 0.000 0.991 8 T CA -0.648 61.445 62.100 -0.011 0.000 0.966 8 T CB 1.612 70.475 68.868 -0.010 0.000 0.962 8 T HN 0.545 nan 8.240 nan 0.000 0.438 9 L N 1.883 123.100 121.223 -0.011 0.000 2.370 9 L HA 0.528 4.868 4.340 0.000 0.000 0.266 9 L C 0.042 176.906 176.870 -0.009 0.000 1.002 9 L CA -1.185 53.648 54.840 -0.011 0.000 0.818 9 L CB 2.544 44.596 42.059 -0.011 0.000 1.325 9 L HN 0.729 nan 8.230 nan 0.000 0.418 10 S N 0.805 116.500 115.700 -0.009 0.000 2.516 10 S HA -0.011 4.459 4.470 0.000 0.000 0.282 10 S C 0.968 175.565 174.600 -0.005 0.000 1.286 10 S CA -0.282 57.914 58.200 -0.007 0.000 1.066 10 S CB 1.223 64.419 63.200 -0.007 0.000 0.884 10 S HN 0.755 nan 8.310 nan 0.000 0.491 11 E N 3.603 123.800 120.200 -0.004 0.000 2.149 11 E HA -0.343 4.007 4.350 0.000 0.000 0.215 11 E C 1.994 178.592 176.600 -0.003 0.000 1.055 11 E CA 2.259 58.657 56.400 -0.003 0.000 0.870 11 E CB -0.268 29.431 29.700 -0.003 0.000 0.764 11 E HN 0.816 nan 8.360 nan 0.000 0.463 12 S N -0.637 115.062 115.700 -0.002 0.000 2.382 12 S HA -0.127 4.343 4.470 0.000 0.000 0.228 12 S C 2.090 176.689 174.600 -0.002 0.000 1.027 12 S CA 1.310 59.509 58.200 -0.002 0.000 0.991 12 S CB -0.348 62.851 63.200 -0.001 0.000 0.823 12 S HN 0.196 nan 8.310 nan 0.000 0.469 13 V N 1.530 121.442 119.914 -0.003 0.000 2.591 13 V HA 0.013 4.133 4.120 0.000 0.000 0.249 13 V C 2.360 178.452 176.094 -0.004 0.000 1.053 13 V CA 1.357 63.654 62.300 -0.004 0.000 1.068 13 V CB -0.665 31.154 31.823 -0.007 0.000 0.689 13 V HN 0.471 nan 8.190 nan 0.000 0.462 14 L N 0.173 121.394 121.223 -0.005 0.000 2.044 14 L HA -0.069 4.271 4.340 0.000 0.000 0.205 14 L C 2.304 179.172 176.870 -0.003 0.000 1.075 14 L CA 1.915 56.752 54.840 -0.004 0.000 0.747 14 L CB -0.746 41.310 42.059 -0.005 0.000 0.903 14 L HN 0.290 nan 8.230 nan 0.000 0.435 15 E N -0.364 119.835 120.200 -0.002 0.000 2.097 15 E HA -0.305 4.045 4.350 0.000 0.000 0.196 15 E C 1.785 178.384 176.600 -0.000 0.000 1.000 15 E CA 1.613 58.012 56.400 -0.001 0.000 0.804 15 E CB -0.160 29.539 29.700 -0.001 0.000 0.740 15 E HN 0.612 nan 8.360 nan 0.000 0.454 16 N N 0.117 118.817 118.700 -0.000 0.000 2.457 16 N HA -0.113 4.627 4.740 0.000 0.000 0.180 16 N C 1.640 177.150 175.510 0.001 0.000 1.050 16 N CA 0.144 53.195 53.050 0.001 0.000 0.906 16 N CB 0.095 38.583 38.487 0.002 0.000 0.968 16 N HN 0.055 nan 8.380 nan 0.000 0.445 17 L N 0.606 121.829 121.223 -0.000 0.000 2.072 17 L HA 0.058 4.398 4.340 0.000 0.000 0.205 17 L C 1.950 178.820 176.870 -0.000 0.000 1.079 17 L CA 1.696 56.536 54.840 -0.001 0.000 0.752 17 L CB -0.756 41.301 42.059 -0.003 0.000 0.906 17 L HN 0.085 nan 8.230 nan 0.000 0.436 18 E N -0.124 120.075 120.200 -0.000 0.000 2.031 18 E HA -0.252 4.098 4.350 0.000 0.000 0.193 18 E C 2.204 178.805 176.600 0.001 0.000 0.994 18 E CA 1.611 58.011 56.400 0.000 0.000 0.800 18 E CB -0.262 29.438 29.700 -0.000 0.000 0.752 18 E HN 0.354 nan 8.360 nan 0.000 0.447 19 K N 0.236 120.636 120.400 0.001 0.000 2.000 19 K HA -0.257 4.063 4.320 0.000 0.000 0.218 19 K C 2.169 178.770 176.600 0.003 0.000 1.053 19 K CA 2.071 58.359 56.287 0.002 0.000 0.946 19 K CB -0.365 32.136 32.500 0.002 0.000 0.723 19 K HN 0.203 nan 8.250 nan 0.000 0.446 20 M N 0.112 119.714 119.600 0.003 0.000 2.144 20 M HA -0.212 4.268 4.480 0.000 0.000 0.260 20 M C 2.324 178.626 176.300 0.004 0.000 1.067 20 M CA 1.779 57.082 55.300 0.004 0.000 1.095 20 M CB -0.291 32.312 32.600 0.006 0.000 1.365 20 M HN 0.375 nan 8.290 nan 0.000 0.406 21 A N -0.054 122.768 122.820 0.003 0.000 1.873 21 A HA -0.196 4.124 4.320 0.000 0.000 0.215 21 A C 2.052 179.638 177.584 0.002 0.000 1.186 21 A CA 1.794 53.833 52.037 0.003 0.000 0.616 21 A CB -0.676 18.325 19.000 0.001 0.000 0.823 21 A HN 0.418 nan 8.150 nan 0.000 0.442 22 R N 0.064 120.565 120.500 0.002 0.000 2.113 22 R HA -0.207 4.133 4.340 0.000 0.000 0.231 22 R C 2.003 178.305 176.300 0.002 0.000 1.129 22 R CA 2.160 58.262 56.100 0.002 0.000 0.915 22 R CB -0.441 29.860 30.300 0.002 0.000 0.837 22 R HN 0.681 nan 8.270 nan 0.000 0.430 23 E N -0.490 119.712 120.200 0.003 0.000 2.393 23 E HA -0.205 4.145 4.350 0.000 0.000 0.201 23 E C 1.319 177.922 176.600 0.003 0.000 1.025 23 E CA 0.834 57.235 56.400 0.003 0.000 0.856 23 E CB 0.004 29.706 29.700 0.003 0.000 0.771 23 E HN 0.431 nan 8.360 nan 0.000 0.526 24 M N -0.839 118.763 119.600 0.004 0.000 2.313 24 M HA 0.165 4.645 4.480 0.000 0.000 0.273 24 M C 0.877 177.179 176.300 0.003 0.000 1.049 24 M CA 0.323 55.625 55.300 0.004 0.000 1.004 24 M CB 0.949 33.552 32.600 0.005 0.000 1.461 24 M HN 0.188 nan 8.290 nan 0.000 0.514 25 G N 2.755 111.556 108.800 0.003 0.000 2.323 25 G HA2 -0.240 3.720 3.960 0.000 0.000 0.292 25 G HA3 -0.240 3.720 3.960 0.000 0.000 0.292 25 G C -0.344 174.558 174.900 0.002 0.000 1.040 25 G CA 0.373 45.475 45.100 0.002 0.000 0.942 25 G HN 0.439 nan 8.290 nan 0.000 0.506 26 L N -0.546 120.678 121.223 0.002 0.000 2.327 26 L HA 0.788 5.128 4.340 0.000 0.000 0.258 26 L C 0.843 177.714 176.870 0.002 0.000 1.024 26 L CA -0.678 54.163 54.840 0.002 0.000 0.825 26 L CB 1.988 44.049 42.059 0.003 0.000 1.386 26 L HN 0.298 nan 8.230 nan 0.000 0.417 27 S N -0.800 114.901 115.700 0.001 0.000 2.632 27 S HA 0.332 4.802 4.470 0.000 0.000 0.267 27 S C 0.704 175.304 174.600 0.000 0.000 1.276 27 S CA -0.745 57.456 58.200 0.000 0.000 0.998 27 S CB 1.153 64.353 63.200 0.000 0.000 0.953 27 S HN 0.637 nan 8.310 nan 0.000 0.547 28 K N 1.105 121.505 120.400 -0.001 0.000 2.009 28 K HA -0.108 4.212 4.320 0.000 0.000 0.210 28 K C 2.362 178.961 176.600 -0.002 0.000 1.049 28 K CA 1.566 57.852 56.287 -0.002 0.000 0.929 28 K CB -0.902 31.596 32.500 -0.003 0.000 0.714 28 K HN 0.533 nan 8.250 nan 0.000 0.440 29 S N 0.887 116.586 115.700 -0.002 0.000 2.374 29 S HA -0.204 4.266 4.470 0.000 0.000 0.227 29 S C 2.154 176.753 174.600 -0.001 0.000 1.037 29 S CA 1.458 59.656 58.200 -0.003 0.000 1.024 29 S CB -0.305 62.894 63.200 -0.002 0.000 0.861 29 S HN 0.500 nan 8.310 nan 0.000 0.456 30 A N 1.068 123.888 122.820 0.000 0.000 1.873 30 A HA -0.064 4.256 4.320 0.000 0.000 0.215 30 A C 2.133 179.719 177.584 0.003 0.000 1.186 30 A CA 1.530 53.568 52.037 0.002 0.000 0.616 30 A CB -0.594 18.407 19.000 0.002 0.000 0.823 30 A HN 0.396 nan 8.150 nan 0.000 0.442 31 M N -0.048 119.553 119.600 0.003 0.000 2.084 31 M HA -0.107 4.373 4.480 0.000 0.000 0.259 31 M C 2.149 178.451 176.300 0.004 0.000 1.072 31 M CA 1.493 56.795 55.300 0.004 0.000 1.107 31 M CB -1.252 31.349 32.600 0.003 0.000 1.299 31 M HN 0.435 nan 8.290 nan 0.000 0.413 32 I N -0.899 119.671 120.570 -0.000 0.000 2.185 32 I HA -0.377 3.793 4.170 0.000 0.000 0.246 32 I C 2.497 178.613 176.117 -0.001 0.000 1.088 32 I CA 1.506 62.803 61.300 -0.004 0.000 1.347 32 I CB -0.462 37.532 38.000 -0.009 0.000 1.041 32 I HN 0.290 nan 8.210 nan 0.000 0.415 33 S N -0.267 115.434 115.700 0.001 0.000 2.399 33 S HA -0.114 4.356 4.470 0.000 0.000 0.231 33 S C 1.941 176.547 174.600 0.011 0.000 1.022 33 S CA 1.103 59.306 58.200 0.004 0.000 0.983 33 S CB -0.077 63.126 63.200 0.004 0.000 0.803 33 S HN 0.242 nan 8.310 nan 0.000 0.480 34 V N 1.752 121.673 119.914 0.012 0.000 2.239 34 V HA -0.098 4.022 4.120 0.000 0.000 0.242 34 V C 2.731 178.841 176.094 0.028 0.000 1.038 34 V CA 1.636 63.947 62.300 0.018 0.000 1.002 34 V CB -1.453 30.379 31.823 0.015 0.000 0.641 34 V HN 0.526 nan 8.190 nan 0.000 0.449 35 A N -0.135 122.701 122.820 0.027 0.000 1.903 35 A HA -0.247 4.073 4.320 0.000 0.000 0.219 35 A C 2.294 179.913 177.584 0.058 0.000 1.191 35 A CA 2.295 54.356 52.037 0.041 0.000 0.638 35 A CB -0.761 18.254 19.000 0.025 0.000 0.823 35 A HN 0.487 nan 8.150 nan 0.000 0.451 36 L N -0.914 120.327 121.223 0.031 0.000 2.012 36 L HA -0.189 4.151 4.340 0.000 0.000 0.210 36 L C 2.719 179.629 176.870 0.068 0.000 1.073 36 L CA 1.600 56.458 54.840 0.030 0.000 0.748 36 L CB -0.450 41.610 42.059 0.002 0.000 0.891 36 L HN 0.416 nan 8.230 nan 0.000 0.431 37 E N -0.396 119.834 120.200 0.051 0.000 2.204 37 E HA -0.187 4.163 4.350 0.000 0.000 0.194 37 E C 1.764 178.402 176.600 0.064 0.000 0.989 37 E CA 0.523 56.954 56.400 0.051 0.000 0.824 37 E CB -0.222 29.497 29.700 0.032 0.000 0.756 37 E HN 0.443 nan 8.360 nan 0.000 0.477 38 N N 0.659 119.402 118.700 0.071 0.000 2.062 38 N HA -0.195 4.545 4.740 0.000 0.000 0.191 38 N C 1.890 177.458 175.510 0.096 0.000 1.042 38 N CA 1.050 54.141 53.050 0.068 0.000 0.845 38 N CB -0.517 38.008 38.487 0.063 0.000 1.024 38 N HN 0.162 nan 8.380 nan 0.000 0.424 39 Y N 2.220 122.520 120.300 -0.000 0.000 2.102 39 Y HA -0.253 4.297 4.550 -0.000 0.000 0.280 39 Y C 2.610 178.510 175.900 -0.000 0.000 1.178 39 Y CA 2.441 60.541 58.100 -0.000 0.000 1.146 39 Y CB -0.361 38.099 38.460 -0.000 0.000 0.968 39 Y HN 0.074 nan 8.280 nan 0.000 0.504 40 K N 0.220 120.756 120.400 0.227 0.000 2.160 40 K HA -0.292 4.028 4.320 0.000 0.000 0.206 40 K C 2.029 178.639 176.600 0.017 0.000 1.047 40 K CA 1.946 58.308 56.287 0.124 0.000 0.930 40 K CB -0.174 32.388 32.500 0.103 0.000 0.720 40 K HN 0.203 nan 8.250 nan 0.000 0.450 41 K N 0.070 120.474 120.400 0.006 0.000 1.980 41 K HA -0.004 4.316 4.320 0.000 0.000 0.208 41 K C 2.022 178.583 176.600 -0.064 0.000 1.043 41 K CA 1.642 57.917 56.287 -0.020 0.000 0.938 41 K CB -0.972 31.525 32.500 -0.006 0.000 0.724 41 K HN 0.285 nan 8.250 nan 0.000 0.438 42 G N 0.078 108.821 108.800 -0.095 0.000 2.568 42 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 42 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 42 G C -0.191 174.599 174.900 -0.183 0.000 1.104 42 G CA 0.990 46.007 45.100 -0.139 0.000 0.738 42 G HN 0.349 nan 8.290 nan 0.000 0.574 43 Q N 0.000 119.685 119.800 -0.192 0.000 2.315 43 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 43 Q CA 0.000 55.704 55.803 -0.165 0.000 1.022 43 Q CB 0.000 28.671 28.738 -0.112 0.000 1.108 43 Q HN 0.000 nan 8.270 nan 0.000 0.481