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 1bdt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IGA 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 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 K N 3.001 123.368 120.400 -0.055 0.000 2.350 2 K HA 0.489 4.811 4.320 0.002 0.000 0.279 2 K C 0.903 177.477 176.600 -0.044 0.000 1.027 2 K CA 1.567 57.831 56.287 -0.040 0.000 0.969 2 K CB 0.579 33.064 32.500 -0.026 0.000 0.954 2 K HN 0.972 nan 8.250 nan 0.000 0.474 3 G N 4.111 112.891 108.800 -0.035 0.000 2.168 3 G HA2 -0.338 3.623 3.960 0.002 0.000 0.263 3 G HA3 -0.338 3.623 3.960 0.002 0.000 0.263 3 G C 0.620 175.497 174.900 -0.039 0.000 0.977 3 G CA 0.559 45.640 45.100 -0.031 0.000 0.659 3 G HN 0.777 nan 8.290 nan 0.000 0.533 4 M N 1.617 121.186 119.600 -0.051 0.000 2.106 4 M HA -0.184 4.298 4.480 0.002 0.000 0.259 4 M C 2.741 179.018 176.300 -0.038 0.000 1.068 4 M CA 3.076 58.341 55.300 -0.058 0.000 1.100 4 M CB -0.608 31.951 32.600 -0.069 0.000 1.351 4 M HN 0.866 nan 8.290 nan 0.000 0.404 5 S N 0.416 116.097 115.700 -0.031 0.000 2.407 5 S HA -0.198 4.274 4.470 0.002 0.000 0.235 5 S C 1.572 176.161 174.600 -0.018 0.000 1.036 5 S CA 1.712 59.898 58.200 -0.023 0.000 1.013 5 S CB -0.636 62.552 63.200 -0.020 0.000 0.820 5 S HN 0.696 nan 8.310 nan 0.000 0.476 6 K N 0.075 120.465 120.400 -0.017 0.000 2.358 6 K HA 0.355 4.676 4.320 0.002 0.000 0.197 6 K C 0.151 176.745 176.600 -0.009 0.000 1.025 6 K CA -0.186 56.094 56.287 -0.012 0.000 1.104 6 K CB 0.097 32.591 32.500 -0.010 0.000 0.855 6 K HN 0.428 nan 8.250 nan 0.000 0.531 7 M N 2.667 122.259 119.600 -0.014 0.000 2.240 7 M HA 0.125 4.607 4.480 0.002 0.000 0.333 7 M C -2.017 174.286 176.300 0.005 0.000 1.110 7 M CA -1.715 53.580 55.300 -0.009 0.000 1.173 7 M CB 0.103 32.688 32.600 -0.024 0.000 1.458 7 M HN -0.136 nan 8.290 nan 0.000 0.458 8 P HA 0.010 nan 4.420 nan 0.000 0.267 8 P C -1.651 175.681 177.300 0.053 0.000 1.205 8 P CA 0.071 63.193 63.100 0.036 0.000 0.765 8 P CB 0.232 31.958 31.700 0.044 0.000 0.828 9 Q N 2.078 121.912 119.800 0.056 0.000 2.204 9 Q HA 0.737 5.078 4.340 0.002 0.000 0.254 9 Q C -1.276 174.812 176.000 0.148 0.000 0.981 9 Q CA -0.848 54.999 55.803 0.073 0.000 0.897 9 Q CB 1.755 30.505 28.738 0.021 0.000 1.273 9 Q HN 0.400 nan 8.270 nan 0.000 0.464 10 F N 0.764 120.700 119.950 -0.023 0.000 2.604 10 F HA 0.394 4.922 4.527 0.001 0.000 0.316 10 F C -1.880 173.884 175.800 -0.059 0.000 1.136 10 F CA -0.764 57.221 58.000 -0.025 0.000 0.989 10 F CB 2.039 41.035 39.000 -0.007 0.000 1.258 10 F HN 0.596 nan 8.300 nan 0.000 0.451 11 N N 5.149 123.455 118.700 -0.657 0.000 2.419 11 N HA 0.462 5.204 4.740 0.002 0.000 0.264 11 N C -1.192 174.060 175.510 -0.430 0.000 1.031 11 N CA -0.393 52.400 53.050 -0.428 0.000 0.951 11 N CB 1.193 39.468 38.487 -0.354 0.000 1.101 11 N HN 0.382 nan 8.380 nan 0.000 0.488 12 L N 2.119 123.199 121.223 -0.238 0.000 2.418 12 L HA 0.422 4.763 4.340 0.002 0.000 0.265 12 L C 0.396 177.094 176.870 -0.287 0.000 1.143 12 L CA 0.090 54.736 54.840 -0.323 0.000 0.809 12 L CB 0.462 42.026 42.059 -0.824 0.000 1.124 12 L HN 0.477 nan 8.230 nan 0.000 0.456 13 R N 2.353 122.762 120.500 -0.152 0.000 2.680 13 R HA 0.267 4.609 4.340 0.002 0.000 0.278 13 R C -1.564 174.923 176.300 0.313 0.000 1.582 13 R CA -0.497 55.620 56.100 0.029 0.000 1.177 13 R CB 0.974 31.302 30.300 0.047 0.000 1.232 13 R HN 0.418 nan 8.270 nan 0.000 0.528 14 W N 1.443 122.761 121.300 0.029 0.000 2.850 14 W HA 0.479 5.140 4.660 0.002 0.000 0.349 14 W C -2.066 174.463 176.519 0.016 0.000 1.133 14 W CA -2.752 54.609 57.345 0.026 0.000 1.117 14 W CB -0.456 29.021 29.460 0.030 0.000 1.442 14 W HN 0.198 nan 8.180 nan 0.000 0.575 15 P HA 0.188 nan 4.420 nan 0.000 0.268 15 P C 0.892 178.272 177.300 0.134 0.000 1.204 15 P CA 0.057 63.234 63.100 0.128 0.000 0.768 15 P CB 0.878 32.617 31.700 0.065 0.000 0.842 16 R N 2.286 122.842 120.500 0.093 0.000 2.096 16 R HA -0.202 4.139 4.340 0.002 0.000 0.240 16 R C 2.000 178.344 176.300 0.073 0.000 1.139 16 R CA 1.606 57.752 56.100 0.077 0.000 0.952 16 R CB -0.465 29.865 30.300 0.050 0.000 0.854 16 R HN 0.613 nan 8.270 nan 0.000 0.436 17 E N 0.892 121.126 120.200 0.057 0.000 2.097 17 E HA -0.182 4.169 4.350 0.002 0.000 0.196 17 E C 2.095 178.727 176.600 0.054 0.000 1.000 17 E CA 1.433 57.859 56.400 0.044 0.000 0.804 17 E CB -0.690 29.026 29.700 0.028 0.000 0.740 17 E HN 0.222 nan 8.360 nan 0.000 0.454 18 V N 1.614 121.568 119.914 0.067 0.000 2.358 18 V HA -0.180 3.942 4.120 0.002 0.000 0.246 18 V C 2.614 178.794 176.094 0.144 0.000 1.047 18 V CA 1.328 63.671 62.300 0.072 0.000 1.035 18 V CB -0.474 31.364 31.823 0.025 0.000 0.658 18 V HN 0.161 nan 8.190 nan 0.000 0.452 19 L N -0.315 121.030 121.223 0.203 0.000 2.131 19 L HA -0.191 4.150 4.340 0.002 0.000 0.210 19 L C 2.199 179.142 176.870 0.122 0.000 1.092 19 L CA 1.569 56.539 54.840 0.216 0.000 0.759 19 L CB -0.362 41.804 42.059 0.179 0.000 0.903 19 L HN 0.371 nan 8.230 nan 0.000 0.435 20 D N -0.564 119.889 120.400 0.088 0.000 2.144 20 D HA -0.188 4.454 4.640 0.002 0.000 0.200 20 D C 1.935 178.269 176.300 0.056 0.000 0.978 20 D CA 0.854 54.889 54.000 0.059 0.000 0.833 20 D CB -0.058 40.769 40.800 0.044 0.000 0.961 20 D HN 0.165 nan 8.370 nan 0.000 0.470 21 L N 0.434 121.693 121.223 0.061 0.000 2.046 21 L HA -0.114 4.227 4.340 0.002 0.000 0.208 21 L C 2.066 178.973 176.870 0.061 0.000 1.077 21 L CA 1.302 56.172 54.840 0.049 0.000 0.747 21 L CB -0.469 41.614 42.059 0.039 0.000 0.896 21 L HN -0.104 nan 8.230 nan 0.000 0.432 22 V N -0.082 119.888 119.914 0.093 0.000 2.407 22 V HA -0.260 3.862 4.120 0.002 0.000 0.248 22 V C 2.693 178.831 176.094 0.074 0.000 1.055 22 V CA 1.930 64.294 62.300 0.107 0.000 1.049 22 V CB -0.761 31.170 31.823 0.179 0.000 0.662 22 V HN 0.453 nan 8.190 nan 0.000 0.455 23 R N 0.331 120.869 120.500 0.064 0.000 2.081 23 R HA -0.150 4.191 4.340 0.002 0.000 0.235 23 R C 2.407 178.728 176.300 0.035 0.000 1.131 23 R CA 1.472 57.598 56.100 0.043 0.000 0.960 23 R CB -0.345 29.977 30.300 0.036 0.000 0.856 23 R HN 0.525 nan 8.270 nan 0.000 0.436 24 K N 0.274 120.695 120.400 0.035 0.000 2.002 24 K HA -0.093 4.228 4.320 0.002 0.000 0.209 24 K C 2.103 178.719 176.600 0.027 0.000 1.048 24 K CA 1.469 57.772 56.287 0.027 0.000 0.930 24 K CB -0.257 32.258 32.500 0.025 0.000 0.714 24 K HN -0.032 nan 8.250 nan 0.000 0.438 25 V N 1.586 121.520 119.914 0.032 0.000 2.407 25 V HA -0.249 3.873 4.120 0.002 0.000 0.248 25 V C 2.384 178.498 176.094 0.032 0.000 1.055 25 V CA 2.006 64.325 62.300 0.031 0.000 1.049 25 V CB -0.743 31.100 31.823 0.034 0.000 0.662 25 V HN 0.388 nan 8.190 nan 0.000 0.455 26 A N -0.239 122.604 122.820 0.038 0.000 1.902 26 A HA -0.274 4.047 4.320 0.002 0.000 0.217 26 A C 2.302 179.902 177.584 0.027 0.000 1.181 26 A CA 1.995 54.054 52.037 0.036 0.000 0.623 26 A CB -0.477 18.546 19.000 0.039 0.000 0.818 26 A HN 0.651 nan 8.150 nan 0.000 0.443 27 E N 0.466 120.680 120.200 0.024 0.000 2.031 27 E HA -0.277 4.074 4.350 0.002 0.000 0.193 27 E C 2.029 178.639 176.600 0.017 0.000 0.994 27 E CA 1.551 57.963 56.400 0.019 0.000 0.800 27 E CB -0.289 29.421 29.700 0.017 0.000 0.752 27 E HN 0.842 nan 8.360 nan 0.000 0.447 28 E N -0.021 120.189 120.200 0.018 0.000 2.110 28 E HA -0.194 4.158 4.350 0.002 0.000 0.193 28 E C 1.294 177.903 176.600 0.016 0.000 0.988 28 E CA 1.227 57.636 56.400 0.015 0.000 0.804 28 E CB -0.275 29.434 29.700 0.014 0.000 0.745 28 E HN 0.145 nan 8.360 nan 0.000 0.458 29 N N 0.692 119.403 118.700 0.019 0.000 2.421 29 N HA 0.073 4.815 4.740 0.002 0.000 0.201 29 N C 0.526 176.048 175.510 0.020 0.000 1.198 29 N CA 0.870 53.932 53.050 0.020 0.000 0.838 29 N CB 0.615 39.116 38.487 0.024 0.000 1.011 29 N HN 0.448 nan 8.380 nan 0.000 0.463 30 G N 0.875 109.686 108.800 0.018 0.000 2.283 30 G HA2 -0.343 3.618 3.960 0.002 0.000 0.280 30 G HA3 -0.343 3.618 3.960 0.002 0.000 0.280 30 G C 0.162 175.073 174.900 0.018 0.000 1.029 30 G CA 0.399 45.509 45.100 0.016 0.000 0.840 30 G HN 0.373 nan 8.290 nan 0.000 0.505 31 R N -0.698 119.816 120.500 0.022 0.000 2.919 31 R HA 0.702 5.043 4.340 0.002 0.000 0.260 31 R C 0.559 176.872 176.300 0.021 0.000 1.067 31 R CA -0.171 55.944 56.100 0.024 0.000 1.003 31 R CB 1.285 31.607 30.300 0.037 0.000 1.192 31 R HN 0.401 nan 8.270 nan 0.000 0.488 32 S N -0.597 115.114 115.700 0.018 0.000 2.632 32 S HA 0.116 4.587 4.470 0.002 0.000 0.267 32 S C 1.265 175.878 174.600 0.022 0.000 1.276 32 S CA -0.877 57.330 58.200 0.012 0.000 0.998 32 S CB 1.330 64.531 63.200 0.001 0.000 0.953 32 S HN 0.322 nan 8.310 nan 0.000 0.547 33 V N 1.931 121.856 119.914 0.018 0.000 2.343 33 V HA -0.186 3.936 4.120 0.002 0.000 0.247 33 V C 2.703 178.815 176.094 0.030 0.000 1.051 33 V CA 2.398 64.713 62.300 0.026 0.000 1.036 33 V CB -1.574 30.256 31.823 0.011 0.000 0.654 33 V HN 0.973 nan 8.190 nan 0.000 0.451 34 N N 0.343 119.050 118.700 0.011 0.000 2.037 34 N HA -0.203 4.538 4.740 0.002 0.000 0.196 34 N C 1.955 177.500 175.510 0.060 0.000 1.034 34 N CA 2.244 55.302 53.050 0.014 0.000 0.861 34 N CB -0.269 38.210 38.487 -0.015 0.000 1.039 34 N HN 0.395 nan 8.380 nan 0.000 0.427 35 S N -0.459 115.271 115.700 0.050 0.000 2.387 35 S HA -0.094 4.377 4.470 0.002 0.000 0.226 35 S C 1.686 176.371 174.600 0.142 0.000 1.026 35 S CA 0.860 59.119 58.200 0.099 0.000 0.972 35 S CB -0.352 62.878 63.200 0.051 0.000 0.814 35 S HN 0.423 nan 8.310 nan 0.000 0.477 36 E N 1.745 122.002 120.200 0.094 0.000 2.085 36 E HA -0.109 4.243 4.350 0.002 0.000 0.194 36 E C 1.719 178.379 176.600 0.101 0.000 0.994 36 E CA 1.245 57.696 56.400 0.086 0.000 0.801 36 E CB -0.354 29.388 29.700 0.069 0.000 0.743 36 E HN 0.538 nan 8.360 nan 0.000 0.453 37 I N -0.408 120.232 120.570 0.117 0.000 2.233 37 I HA -0.224 3.947 4.170 0.002 0.000 0.243 37 I C 2.115 178.307 176.117 0.126 0.000 1.093 37 I CA 1.152 62.529 61.300 0.128 0.000 1.380 37 I CB -0.479 37.596 38.000 0.125 0.000 1.067 37 I HN 0.194 nan 8.210 nan 0.000 0.413 38 Y N 2.217 122.532 120.300 0.025 0.000 2.114 38 Y HA -0.338 4.213 4.550 0.002 0.000 0.282 38 Y C 2.772 178.684 175.900 0.020 0.000 1.165 38 Y CA 1.771 59.886 58.100 0.024 0.000 1.148 38 Y CB -0.292 38.184 38.460 0.027 0.000 0.972 38 Y HN 0.162 nan 8.280 nan 0.000 0.504 39 Q N 0.386 120.236 119.800 0.083 0.000 2.096 39 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 39 Q C 2.344 178.296 176.000 -0.080 0.000 0.982 39 Q CA 2.046 57.842 55.803 -0.012 0.000 0.850 39 Q CB -0.458 28.319 28.738 0.066 0.000 0.901 39 Q HN 0.586 nan 8.270 nan 0.000 0.422 40 R N -0.202 120.268 120.500 -0.049 0.000 2.092 40 R HA -0.056 4.286 4.340 0.002 0.000 0.231 40 R C 2.461 178.667 176.300 -0.157 0.000 1.119 40 R CA 1.076 57.133 56.100 -0.071 0.000 0.970 40 R CB -0.318 29.967 30.300 -0.025 0.000 0.864 40 R HN 0.052 nan 8.270 nan 0.000 0.440 41 V N 1.131 120.924 119.914 -0.202 0.000 2.295 41 V HA -0.273 3.848 4.120 0.002 0.000 0.246 41 V C 2.425 178.235 176.094 -0.472 0.000 1.049 41 V CA 1.565 63.641 62.300 -0.374 0.000 1.024 41 V CB -0.340 31.306 31.823 -0.295 0.000 0.648 41 V HN 0.273 nan 8.190 nan 0.000 0.447 42 M N -0.425 118.975 119.600 -0.333 0.000 2.108 42 M HA -0.195 4.286 4.480 0.002 0.000 0.261 42 M C 2.222 178.468 176.300 -0.090 0.000 1.066 42 M CA 1.826 57.017 55.300 -0.182 0.000 1.107 42 M CB -1.286 31.135 32.600 -0.299 0.000 1.356 42 M HN 0.384 nan 8.290 nan 0.000 0.406 43 E N 0.689 120.816 120.200 -0.121 0.000 2.077 43 E HA -0.117 4.234 4.350 0.002 0.000 0.193 43 E C 2.009 178.563 176.600 -0.077 0.000 0.989 43 E CA 1.957 58.314 56.400 -0.072 0.000 0.800 43 E CB -0.162 29.500 29.700 -0.063 0.000 0.746 43 E HN 0.567 nan 8.360 nan 0.000 0.452 44 S N -0.516 115.084 115.700 -0.167 0.000 2.368 44 S HA -0.141 4.330 4.470 0.002 0.000 0.225 44 S C 1.956 176.509 174.600 -0.079 0.000 1.030 44 S CA 1.020 59.117 58.200 -0.171 0.000 0.999 44 S CB -0.703 62.327 63.200 -0.283 0.000 0.844 44 S HN 0.187 nan 8.310 nan 0.000 0.459 45 F N 2.319 122.235 119.950 -0.057 0.000 2.102 45 F HA 0.140 4.668 4.527 0.002 0.000 0.298 45 F C 2.553 178.328 175.800 -0.043 0.000 1.105 45 F CA 0.766 58.735 58.000 -0.052 0.000 1.239 45 F CB -0.881 38.080 39.000 -0.066 0.000 0.991 45 F HN 0.199 nan 8.300 nan 0.000 0.474 46 K N 0.542 121.044 120.400 0.171 0.000 2.113 46 K HA -0.217 4.105 4.320 0.002 0.000 0.208 46 K C 1.881 178.513 176.600 0.052 0.000 1.047 46 K CA 1.615 57.951 56.287 0.080 0.000 0.928 46 K CB -0.098 32.427 32.500 0.042 0.000 0.716 46 K HN 0.167 nan 8.250 nan 0.000 0.446 47 K N 0.058 120.482 120.400 0.039 0.000 2.365 47 K HA -0.089 4.232 4.320 0.002 0.000 0.199 47 K C 1.175 177.794 176.600 0.032 0.000 1.045 47 K CA 0.970 57.270 56.287 0.022 0.000 0.962 47 K CB 0.191 32.692 32.500 0.002 0.000 0.759 47 K HN 0.276 nan 8.250 nan 0.000 0.469 48 E N -0.568 119.670 120.200 0.062 0.000 2.474 48 E HA 0.051 4.402 4.350 0.002 0.000 0.195 48 E C 0.706 177.334 176.600 0.046 0.000 1.039 48 E CA 0.214 56.651 56.400 0.062 0.000 0.881 48 E CB 0.705 30.469 29.700 0.106 0.000 0.970 48 E HN 0.408 nan 8.360 nan 0.000 0.486 49 G N 2.018 110.843 108.800 0.041 0.000 2.159 49 G HA2 -0.353 3.609 3.960 0.002 0.000 0.256 49 G HA3 -0.353 3.609 3.960 0.002 0.000 0.256 49 G C 0.931 175.834 174.900 0.004 0.000 0.977 49 G CA 0.383 45.495 45.100 0.019 0.000 0.652 49 G HN 0.240 nan 8.290 nan 0.000 0.531 50 R N -0.522 119.984 120.500 0.010 0.000 2.275 50 R HA 0.274 4.615 4.340 0.002 0.000 0.199 50 R C 1.402 177.645 176.300 -0.095 0.000 0.989 50 R CA 0.723 56.780 56.100 -0.072 0.000 1.016 50 R CB 0.116 30.321 30.300 -0.159 0.000 0.918 50 R HN 0.428 nan 8.270 nan 0.000 0.473 51 I N -0.451 120.108 120.570 -0.018 0.000 3.947 51 I HA 0.144 4.315 4.170 0.002 0.000 0.327 51 I C 1.026 177.144 176.117 0.001 0.000 1.519 51 I CA 0.318 61.612 61.300 -0.010 0.000 1.122 51 I CB 0.741 38.765 38.000 0.040 0.000 1.146 51 I HN 0.004 nan 8.210 nan 0.000 0.442 52 G N 1.203 110.001 108.800 -0.004 0.000 3.518 52 G HA2 0.592 4.553 3.960 0.002 0.000 0.273 52 G HA3 0.592 4.553 3.960 0.002 0.000 0.273 52 G C 0.425 175.320 174.900 -0.008 0.000 1.199 52 G CA 0.560 45.659 45.100 -0.001 0.000 0.899 52 G HN 0.399 nan 8.290 nan 0.000 0.533 53 A N 0.000 122.811 122.820 -0.015 0.000 0.000 53 A HA 0.000 4.321 4.320 0.002 0.000 0.000 53 A CA 0.000 52.026 52.037 -0.018 0.000 0.000 53 A CB 0.000 18.986 19.000 -0.024 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000