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 1par_1_D 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.134 0.000 1.302 2 K N 2.231 122.601 120.400 -0.050 0.000 2.205 2 K HA 0.672 4.993 4.320 0.000 0.000 0.279 2 K C 0.913 177.488 176.600 -0.042 0.000 1.027 2 K CA 0.906 57.171 56.287 -0.037 0.000 0.932 2 K CB 1.272 33.757 32.500 -0.025 0.000 1.032 2 K HN 0.989 nan 8.250 nan 0.000 0.466 3 G N 2.574 111.354 108.800 -0.034 0.000 2.234 3 G HA2 -0.370 3.591 3.960 0.000 0.000 0.260 3 G HA3 -0.370 3.591 3.960 0.000 0.000 0.260 3 G C 1.018 175.895 174.900 -0.039 0.000 0.987 3 G CA 0.592 45.673 45.100 -0.031 0.000 0.625 3 G HN 0.614 nan 8.290 nan 0.000 0.532 4 M N 1.806 121.374 119.600 -0.053 0.000 2.513 4 M HA -0.324 4.156 4.480 0.000 0.000 0.256 4 M C 2.866 179.141 176.300 -0.042 0.000 1.061 4 M CA 3.803 59.066 55.300 -0.061 0.000 1.065 4 M CB -0.935 31.625 32.600 -0.067 0.000 1.279 4 M HN 1.117 nan 8.290 nan 0.000 0.453 5 S N -0.083 115.597 115.700 -0.034 0.000 2.393 5 S HA -0.248 4.222 4.470 0.000 0.000 0.234 5 S C 1.527 176.115 174.600 -0.020 0.000 1.064 5 S CA 2.148 60.332 58.200 -0.025 0.000 1.088 5 S CB -0.732 62.456 63.200 -0.021 0.000 0.939 5 S HN 0.709 nan 8.310 nan 0.000 0.448 6 K N 0.639 121.028 120.400 -0.019 0.000 2.500 6 K HA 0.354 4.674 4.320 0.000 0.000 0.206 6 K C 0.048 176.641 176.600 -0.012 0.000 1.034 6 K CA -0.180 56.099 56.287 -0.014 0.000 1.179 6 K CB 0.063 32.556 32.500 -0.011 0.000 0.884 6 K HN 0.499 nan 8.250 nan 0.000 0.493 7 M N 1.403 120.993 119.600 -0.016 0.000 2.283 7 M HA 0.251 4.731 4.480 0.000 0.000 0.314 7 M C -2.121 174.180 176.300 0.002 0.000 1.153 7 M CA -1.922 53.370 55.300 -0.013 0.000 1.084 7 M CB 0.232 32.813 32.600 -0.031 0.000 1.468 7 M HN -0.190 nan 8.290 nan 0.000 0.474 8 P HA 0.121 nan 4.420 nan 0.000 0.271 8 P C -1.240 176.092 177.300 0.053 0.000 1.216 8 P CA 0.065 63.185 63.100 0.034 0.000 0.771 8 P CB 0.390 32.113 31.700 0.039 0.000 0.864 9 Q N 1.435 121.277 119.800 0.069 0.000 2.169 9 Q HA 0.713 5.053 4.340 0.000 0.000 0.234 9 Q C -0.924 175.198 176.000 0.203 0.000 0.980 9 Q CA -0.498 55.357 55.803 0.087 0.000 0.941 9 Q CB 1.324 30.084 28.738 0.035 0.000 1.199 9 Q HN 0.409 nan 8.270 nan 0.000 0.496 10 F N 0.122 120.056 119.950 -0.027 0.000 2.660 10 F HA 0.253 4.780 4.527 0.000 0.000 0.320 10 F C -1.885 173.881 175.800 -0.057 0.000 1.099 10 F CA -0.875 57.109 58.000 -0.027 0.000 1.061 10 F CB 1.625 40.619 39.000 -0.010 0.000 1.300 10 F HN 0.428 nan 8.300 nan 0.000 0.479 11 N N 5.141 123.464 118.700 -0.629 0.000 2.476 11 N HA 0.462 5.202 4.740 0.000 0.000 0.257 11 N C -1.314 173.939 175.510 -0.427 0.000 0.970 11 N CA -0.467 52.341 53.050 -0.404 0.000 0.938 11 N CB 1.732 40.044 38.487 -0.293 0.000 1.144 11 N HN 0.416 nan 8.380 nan 0.000 0.500 12 L N 2.097 123.140 121.223 -0.300 0.000 2.410 12 L HA 0.230 4.570 4.340 0.000 0.000 0.273 12 L C 0.589 177.291 176.870 -0.279 0.000 1.152 12 L CA 0.468 55.074 54.840 -0.389 0.000 0.855 12 L CB 0.157 41.689 42.059 -0.877 0.000 1.129 12 L HN 0.310 nan 8.230 nan 0.000 0.463 13 R N 2.999 123.463 120.500 -0.061 0.000 2.272 13 R HA 0.381 4.722 4.340 0.000 0.000 0.323 13 R C -1.341 175.198 176.300 0.398 0.000 1.002 13 R CA -0.278 55.873 56.100 0.086 0.000 0.900 13 R CB 0.731 31.069 30.300 0.065 0.000 1.151 13 R HN 0.414 nan 8.270 nan 0.000 0.507 14 W N 2.420 123.725 121.300 0.008 0.000 2.929 14 W HA 0.477 5.137 4.660 0.000 0.000 0.345 14 W C -2.000 174.523 176.519 0.008 0.000 1.151 14 W CA -2.534 54.820 57.345 0.014 0.000 1.111 14 W CB -0.020 29.452 29.460 0.019 0.000 1.449 14 W HN 0.314 nan 8.180 nan 0.000 0.572 15 P HA 0.316 nan 4.420 nan 0.000 0.275 15 P C 0.881 178.256 177.300 0.125 0.000 1.227 15 P CA -0.201 62.967 63.100 0.114 0.000 0.781 15 P CB 1.163 32.889 31.700 0.044 0.000 0.906 16 R N 1.539 122.091 120.500 0.086 0.000 2.103 16 R HA -0.216 4.124 4.340 0.000 0.000 0.234 16 R C 1.866 178.209 176.300 0.071 0.000 1.132 16 R CA 2.082 58.227 56.100 0.075 0.000 0.925 16 R CB -0.573 29.756 30.300 0.049 0.000 0.842 16 R HN 0.596 nan 8.270 nan 0.000 0.430 17 E N 0.422 120.652 120.200 0.049 0.000 2.095 17 E HA -0.256 4.094 4.350 0.000 0.000 0.212 17 E C 2.061 178.692 176.600 0.051 0.000 1.044 17 E CA 2.123 58.545 56.400 0.038 0.000 0.857 17 E CB -0.676 29.036 29.700 0.020 0.000 0.764 17 E HN 0.111 nan 8.360 nan 0.000 0.462 18 V N 0.813 120.761 119.914 0.057 0.000 2.231 18 V HA -0.280 3.840 4.120 0.000 0.000 0.248 18 V C 2.286 178.475 176.094 0.159 0.000 1.054 18 V CA 1.886 64.232 62.300 0.076 0.000 1.015 18 V CB -0.637 31.209 31.823 0.037 0.000 0.638 18 V HN 0.187 nan 8.190 nan 0.000 0.444 19 L N 0.378 121.725 121.223 0.207 0.000 2.079 19 L HA -0.211 4.129 4.340 0.000 0.000 0.210 19 L C 1.930 178.869 176.870 0.114 0.000 1.081 19 L CA 2.144 57.104 54.840 0.200 0.000 0.752 19 L CB -1.000 41.156 42.059 0.162 0.000 0.896 19 L HN 0.426 nan 8.230 nan 0.000 0.433 20 D N -1.644 118.806 120.400 0.084 0.000 2.194 20 D HA -0.126 4.514 4.640 0.000 0.000 0.204 20 D C 2.299 178.631 176.300 0.053 0.000 0.964 20 D CA 0.422 54.456 54.000 0.056 0.000 0.846 20 D CB 0.034 40.858 40.800 0.041 0.000 0.962 20 D HN 0.236 nan 8.370 nan 0.000 0.490 21 L N 0.738 121.996 121.223 0.059 0.000 1.970 21 L HA -0.208 4.133 4.340 0.000 0.000 0.212 21 L C 2.038 178.943 176.870 0.058 0.000 1.071 21 L CA 1.354 56.224 54.840 0.050 0.000 0.751 21 L CB -0.294 41.792 42.059 0.045 0.000 0.889 21 L HN 0.026 nan 8.230 nan 0.000 0.432 22 V N 0.108 120.075 119.914 0.088 0.000 2.282 22 V HA -0.344 3.776 4.120 0.000 0.000 0.249 22 V C 2.624 178.754 176.094 0.061 0.000 1.057 22 V CA 2.161 64.516 62.300 0.091 0.000 1.032 22 V CB -0.900 31.009 31.823 0.145 0.000 0.645 22 V HN 0.490 nan 8.190 nan 0.000 0.447 23 R N 0.049 120.581 120.500 0.054 0.000 2.091 23 R HA -0.206 4.134 4.340 0.000 0.000 0.238 23 R C 2.484 178.801 176.300 0.028 0.000 1.136 23 R CA 1.787 57.908 56.100 0.034 0.000 0.959 23 R CB -0.450 29.868 30.300 0.029 0.000 0.856 23 R HN 0.500 nan 8.270 nan 0.000 0.437 24 K N 0.945 121.362 120.400 0.030 0.000 1.991 24 K HA -0.150 4.171 4.320 0.000 0.000 0.212 24 K C 2.064 178.678 176.600 0.023 0.000 1.049 24 K CA 1.754 58.055 56.287 0.023 0.000 0.932 24 K CB -0.168 32.346 32.500 0.022 0.000 0.717 24 K HN 0.003 nan 8.250 nan 0.000 0.441 25 V N 1.565 121.495 119.914 0.027 0.000 2.278 25 V HA -0.318 3.802 4.120 0.000 0.000 0.251 25 V C 2.520 178.629 176.094 0.025 0.000 1.062 25 V CA 2.175 64.491 62.300 0.026 0.000 1.038 25 V CB -0.879 30.963 31.823 0.031 0.000 0.646 25 V HN 0.534 nan 8.190 nan 0.000 0.447 26 A N -1.085 121.753 122.820 0.029 0.000 1.933 26 A HA -0.237 4.083 4.320 0.000 0.000 0.218 26 A C 2.288 179.883 177.584 0.019 0.000 1.175 26 A CA 1.760 53.813 52.037 0.026 0.000 0.628 26 A CB -0.466 18.550 19.000 0.026 0.000 0.814 26 A HN 0.527 nan 8.150 nan 0.000 0.444 27 E N -0.430 119.780 120.200 0.017 0.000 2.077 27 E HA -0.214 4.137 4.350 0.000 0.000 0.193 27 E C 2.000 178.607 176.600 0.012 0.000 0.989 27 E CA 1.334 57.742 56.400 0.013 0.000 0.800 27 E CB -0.191 29.516 29.700 0.012 0.000 0.746 27 E HN 0.814 nan 8.360 nan 0.000 0.452 28 E N 0.223 120.431 120.200 0.014 0.000 2.150 28 E HA -0.136 4.214 4.350 0.000 0.000 0.193 28 E C 1.102 177.709 176.600 0.012 0.000 0.985 28 E CA 0.862 57.269 56.400 0.012 0.000 0.814 28 E CB -0.005 29.702 29.700 0.013 0.000 0.752 28 E HN 0.239 nan 8.360 nan 0.000 0.466 29 N N -1.332 117.377 118.700 0.014 0.000 2.280 29 N HA 0.092 4.833 4.740 0.000 0.000 0.192 29 N C 0.428 175.946 175.510 0.014 0.000 1.109 29 N CA 0.311 53.370 53.050 0.014 0.000 0.855 29 N CB 1.073 39.570 38.487 0.017 0.000 0.974 29 N HN 0.216 nan 8.380 nan 0.000 0.482 30 G N 1.342 110.149 108.800 0.013 0.000 2.137 30 G HA2 -0.278 3.682 3.960 0.000 0.000 0.237 30 G HA3 -0.278 3.682 3.960 0.000 0.000 0.237 30 G C -0.117 174.790 174.900 0.012 0.000 1.002 30 G CA -0.085 45.022 45.100 0.011 0.000 0.702 30 G HN 0.268 nan 8.290 nan 0.000 0.515 31 R N -0.079 120.430 120.500 0.015 0.000 2.892 31 R HA 0.731 5.071 4.340 0.000 0.000 0.265 31 R C 0.769 177.076 176.300 0.012 0.000 1.025 31 R CA -0.196 55.914 56.100 0.016 0.000 0.982 31 R CB 1.150 31.465 30.300 0.026 0.000 1.185 31 R HN 0.425 nan 8.270 nan 0.000 0.484 32 S N -0.367 115.337 115.700 0.007 0.000 2.589 32 S HA 0.029 4.500 4.470 0.000 0.000 0.265 32 S C 1.334 175.939 174.600 0.009 0.000 1.342 32 S CA -0.841 57.360 58.200 0.002 0.000 1.005 32 S CB 0.886 64.080 63.200 -0.009 0.000 0.909 32 S HN 0.349 nan 8.310 nan 0.000 0.555 33 V N 1.830 121.745 119.914 0.003 0.000 2.343 33 V HA -0.194 3.927 4.120 0.000 0.000 0.247 33 V C 2.654 178.752 176.094 0.007 0.000 1.051 33 V CA 2.385 64.689 62.300 0.006 0.000 1.036 33 V CB -1.559 30.258 31.823 -0.009 0.000 0.654 33 V HN 0.982 nan 8.190 nan 0.000 0.451 34 N N -0.103 118.593 118.700 -0.007 0.000 2.149 34 N HA -0.170 4.570 4.740 0.000 0.000 0.188 34 N C 1.846 177.377 175.510 0.034 0.000 1.019 34 N CA 1.730 54.776 53.050 -0.006 0.000 0.857 34 N CB -0.068 38.399 38.487 -0.032 0.000 0.997 34 N HN 0.405 nan 8.380 nan 0.000 0.426 35 S N -0.581 115.140 115.700 0.035 0.000 2.425 35 S HA -0.026 4.444 4.470 0.000 0.000 0.225 35 S C 1.567 176.238 174.600 0.119 0.000 1.024 35 S CA 0.360 58.611 58.200 0.084 0.000 0.951 35 S CB -0.193 63.034 63.200 0.045 0.000 0.796 35 S HN 0.353 nan 8.310 nan 0.000 0.498 36 E N 2.175 122.419 120.200 0.073 0.000 2.023 36 E HA -0.114 4.237 4.350 0.000 0.000 0.196 36 E C 1.765 178.410 176.600 0.075 0.000 1.003 36 E CA 1.388 57.827 56.400 0.066 0.000 0.809 36 E CB -0.503 29.228 29.700 0.051 0.000 0.755 36 E HN 0.477 nan 8.360 nan 0.000 0.449 37 I N -0.154 120.466 120.570 0.083 0.000 2.118 37 I HA -0.316 3.855 4.170 0.000 0.000 0.241 37 I C 2.332 178.496 176.117 0.080 0.000 1.070 37 I CA 1.788 63.141 61.300 0.088 0.000 1.327 37 I CB -0.535 37.508 38.000 0.072 0.000 1.034 37 I HN 0.251 nan 8.210 nan 0.000 0.405 38 Y N 1.524 121.812 120.300 -0.020 0.000 2.207 38 Y HA -0.352 4.198 4.550 0.000 0.000 0.287 38 Y C 2.676 178.550 175.900 -0.042 0.000 1.156 38 Y CA 1.930 60.010 58.100 -0.032 0.000 1.182 38 Y CB -0.220 38.229 38.460 -0.018 0.000 0.979 38 Y HN 0.132 nan 8.280 nan 0.000 0.521 39 Q N 0.519 120.341 119.800 0.037 0.000 2.050 39 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 39 Q C 2.348 178.260 176.000 -0.148 0.000 0.980 39 Q CA 2.096 57.861 55.803 -0.064 0.000 0.840 39 Q CB -0.180 28.582 28.738 0.041 0.000 0.898 39 Q HN 0.448 nan 8.270 nan 0.000 0.424 40 R N -1.058 119.386 120.500 -0.093 0.000 2.081 40 R HA -0.106 4.234 4.340 0.000 0.000 0.235 40 R C 2.279 178.453 176.300 -0.211 0.000 1.131 40 R CA 1.443 57.478 56.100 -0.109 0.000 0.960 40 R CB -0.536 29.737 30.300 -0.045 0.000 0.856 40 R HN 0.131 nan 8.270 nan 0.000 0.436 41 V N 1.108 120.862 119.914 -0.267 0.000 2.255 41 V HA -0.337 3.783 4.120 0.000 0.000 0.247 41 V C 2.451 178.143 176.094 -0.670 0.000 1.051 41 V CA 1.737 63.753 62.300 -0.472 0.000 1.018 41 V CB -0.412 31.172 31.823 -0.399 0.000 0.641 41 V HN 0.306 nan 8.190 nan 0.000 0.445 42 M N -0.529 118.728 119.600 -0.572 0.000 2.088 42 M HA -0.264 4.216 4.480 0.000 0.000 0.256 42 M C 2.171 178.323 176.300 -0.248 0.000 1.071 42 M CA 1.935 56.981 55.300 -0.424 0.000 1.097 42 M CB -1.354 30.961 32.600 -0.476 0.000 1.315 42 M HN 0.451 nan 8.290 nan 0.000 0.406 43 E N 0.349 120.420 120.200 -0.214 0.000 2.048 43 E HA -0.235 4.116 4.350 0.000 0.000 0.202 43 E C 1.953 178.488 176.600 -0.108 0.000 1.021 43 E CA 2.544 58.870 56.400 -0.122 0.000 0.825 43 E CB -0.049 29.592 29.700 -0.099 0.000 0.756 43 E HN 0.630 nan 8.360 nan 0.000 0.454 44 S N 0.060 115.646 115.700 -0.189 0.000 2.380 44 S HA -0.245 4.225 4.470 0.000 0.000 0.229 44 S C 1.921 176.523 174.600 0.004 0.000 1.043 44 S CA 1.607 59.717 58.200 -0.150 0.000 1.038 44 S CB -1.059 61.988 63.200 -0.254 0.000 0.872 44 S HN 0.355 nan 8.310 nan 0.000 0.456 45 F N 2.107 122.022 119.950 -0.058 0.000 2.146 45 F HA -0.020 4.507 4.527 0.000 0.000 0.298 45 F C 2.803 178.577 175.800 -0.043 0.000 1.096 45 F CA 0.652 58.621 58.000 -0.051 0.000 1.275 45 F CB -0.212 38.750 39.000 -0.062 0.000 1.008 45 F HN 0.106 nan 8.300 nan 0.000 0.480 46 K N 1.048 121.521 120.400 0.122 0.000 2.052 46 K HA -0.253 4.067 4.320 0.000 0.000 0.215 46 K C 1.816 178.447 176.600 0.052 0.000 1.053 46 K CA 1.552 57.875 56.287 0.060 0.000 0.934 46 K CB -0.667 31.843 32.500 0.015 0.000 0.717 46 K HN 0.302 nan 8.250 nan 0.000 0.450 47 K N 0.964 121.392 120.400 0.047 0.000 2.057 47 K HA -0.131 4.189 4.320 0.000 0.000 0.207 47 K C 1.702 178.330 176.600 0.047 0.000 1.049 47 K CA 1.079 57.388 56.287 0.036 0.000 0.931 47 K CB -0.051 32.463 32.500 0.022 0.000 0.714 47 K HN 0.240 nan 8.250 nan 0.000 0.440 48 E N 0.074 120.323 120.200 0.083 0.000 2.461 48 E HA -0.009 4.341 4.350 0.000 0.000 0.196 48 E C 0.208 176.827 176.600 0.032 0.000 1.129 48 E CA 0.015 56.455 56.400 0.066 0.000 0.902 48 E CB -0.118 29.644 29.700 0.103 0.000 0.963 48 E HN 0.412 nan 8.360 nan 0.000 0.503 49 G N 1.697 110.517 108.800 0.032 0.000 2.396 49 G HA2 -0.355 3.605 3.960 0.000 0.000 0.288 49 G HA3 -0.355 3.605 3.960 0.000 0.000 0.288 49 G C 0.551 175.446 174.900 -0.008 0.000 0.926 49 G CA 1.130 46.238 45.100 0.013 0.000 1.211 49 G HN 0.252 nan 8.290 nan 0.000 0.496 50 R N 0.182 120.676 120.500 -0.009 0.000 1.904 50 R HA 0.460 4.800 4.340 0.000 0.000 0.178 50 R C 1.874 178.140 176.300 -0.056 0.000 1.718 50 R CA 0.502 56.557 56.100 -0.076 0.000 1.331 50 R CB -0.327 29.851 30.300 -0.204 0.000 1.089 50 R HN 0.680 nan 8.270 nan 0.000 0.479 51 I N 0.996 121.554 120.570 -0.021 0.000 3.141 51 I HA 0.066 4.236 4.170 0.000 0.000 0.295 51 I C 1.657 177.778 176.117 0.006 0.000 1.252 51 I CA 0.593 61.897 61.300 0.006 0.000 1.406 51 I CB -0.879 37.160 38.000 0.064 0.000 1.333 51 I HN 0.621 nan 8.210 nan 0.000 0.594 52 G N 3.228 112.033 108.800 0.009 0.000 3.389 52 G HA2 -0.070 3.890 3.960 0.000 0.000 0.322 52 G HA3 -0.070 3.890 3.960 0.000 0.000 0.322 52 G C 0.938 175.840 174.900 0.004 0.000 1.444 52 G CA 2.645 47.751 45.100 0.009 0.000 1.531 52 G HN 2.539 nan 8.290 nan 0.000 1.128 53 A N 0.000 122.825 122.820 0.008 0.000 0.000 53 A HA 0.000 4.320 4.320 0.000 0.000 0.000 53 A CA 0.000 52.041 52.037 0.006 0.000 0.000 53 A CB 0.000 19.001 19.000 0.001 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000