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 1b28_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG MSVNSYIYQL 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 4.477 4.480 -0.004 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 1.968 122.364 120.400 -0.006 0.000 5.562 2 K HA -0.150 4.166 4.320 -0.007 0.000 0.886 2 K C -0.973 175.622 176.600 -0.007 0.000 2.047 2 K CA 0.462 56.745 56.287 -0.006 0.000 1.538 2 K CB -0.418 32.080 32.500 -0.004 0.000 2.666 2 K HN -0.138 8.107 8.250 -0.007 0.000 0.211 3 G N 3.983 112.778 108.800 -0.009 0.000 3.081 3 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.603 3 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.603 3 G C -1.254 173.637 174.900 -0.016 0.000 1.106 3 G CA -0.366 44.728 45.100 -0.011 0.000 1.001 3 G HN 0.054 8.338 8.290 -0.010 0.000 0.445 4 M N 1.423 121.009 119.600 -0.024 0.000 2.102 4 M HA 0.194 4.657 4.480 -0.029 0.000 0.199 4 M C 0.728 176.996 176.300 -0.052 0.000 1.558 4 M CA 1.402 56.681 55.300 -0.034 0.000 0.982 4 M CB 1.590 34.170 32.600 -0.033 0.000 1.521 4 M HN 0.316 8.593 8.290 -0.023 0.000 0.571 5 S N -1.552 114.115 115.700 -0.056 0.000 3.916 5 S HA 0.171 4.590 4.470 -0.086 0.000 0.231 5 S C 0.208 174.779 174.600 -0.048 0.000 1.161 5 S CA 0.210 58.361 58.200 -0.080 0.000 0.938 5 S CB 1.396 64.517 63.200 -0.132 0.000 1.170 5 S HN -0.445 7.840 8.310 -0.042 0.000 0.508 6 K N 2.601 122.980 120.400 -0.036 0.000 3.006 6 K HA -0.040 4.273 4.320 -0.011 0.000 0.262 6 K C -1.291 175.304 176.600 -0.009 0.000 1.289 6 K CA 0.870 57.147 56.287 -0.017 0.000 1.245 6 K CB -1.365 31.127 32.500 -0.014 0.000 1.614 6 K HN 0.276 8.501 8.250 -0.041 0.000 0.322 7 M N -1.046 118.551 119.600 -0.005 0.000 2.199 7 M HA 0.183 4.664 4.480 0.000 0.000 0.191 7 M C -2.069 174.237 176.300 0.009 0.000 1.744 7 M CA 1.158 56.458 55.300 -0.000 0.000 1.005 7 M CB -0.062 32.535 32.600 -0.003 0.000 1.478 7 M HN -0.156 8.033 8.290 -0.008 0.096 0.585 8 P HA -0.114 4.323 4.420 0.029 0.000 0.263 8 P C -1.298 176.034 177.300 0.053 0.000 1.247 8 P CA 0.218 63.336 63.100 0.030 0.000 0.876 8 P CB -0.864 30.851 31.700 0.024 0.000 0.928 9 Q N 3.377 123.212 119.800 0.057 0.000 2.235 9 Q HA 0.173 4.563 4.340 0.083 0.000 0.250 9 Q C -0.182 175.903 176.000 0.142 0.000 0.909 9 Q CA -0.624 55.223 55.803 0.074 0.000 0.910 9 Q CB 1.436 30.187 28.738 0.023 0.000 1.223 9 Q HN -0.013 8.281 8.270 0.039 0.000 0.432 10 F N 5.848 125.791 119.950 -0.012 0.000 2.359 10 F HA 0.211 4.733 4.527 -0.009 0.000 0.369 10 F C -1.752 174.019 175.800 -0.048 0.000 1.084 10 F CA -1.337 56.656 58.000 -0.011 0.000 1.096 10 F CB 0.322 39.334 39.000 0.019 0.000 1.335 10 F HN 0.233 8.646 8.300 0.190 0.000 0.457 11 N N 6.131 124.590 118.700 -0.401 0.000 2.438 11 N HA 0.323 4.793 4.740 -0.449 0.000 0.282 11 N C -1.279 173.878 175.510 -0.589 0.000 1.037 11 N CA -0.354 52.431 53.050 -0.441 0.000 0.942 11 N CB 0.741 39.088 38.487 -0.234 0.000 1.136 11 N HN 0.181 8.447 8.380 -0.191 0.000 0.481 12 L N -0.094 120.742 121.223 -0.644 0.000 2.223 12 L HA 0.429 4.536 4.340 -0.389 0.000 0.243 12 L C -0.562 175.996 176.870 -0.521 0.000 1.105 12 L CA -1.168 53.336 54.840 -0.560 0.000 0.943 12 L CB 1.783 43.483 42.059 -0.597 0.000 1.542 12 L HN 0.095 7.927 8.230 -0.663 0.000 0.437 13 R N -0.071 120.197 120.500 -0.386 0.000 2.502 13 R HA 0.353 4.504 4.340 -0.315 0.000 0.298 13 R C -1.667 174.636 176.300 0.005 0.000 1.018 13 R CA -0.034 55.923 56.100 -0.237 0.000 0.899 13 R CB 1.630 31.875 30.300 -0.093 0.000 1.181 13 R HN 0.171 8.286 8.270 -0.259 0.000 0.444 14 W N 2.151 123.437 121.300 -0.024 0.000 2.844 14 W HA 0.382 5.038 4.660 -0.007 0.000 0.340 14 W C -2.214 174.302 176.519 -0.005 0.000 1.093 14 W CA -3.881 53.459 57.345 -0.009 0.000 1.212 14 W CB -0.254 29.206 29.460 -0.001 0.000 1.422 14 W HN 0.151 8.251 8.180 -0.135 0.000 0.515 15 P HA -0.136 4.342 4.420 0.096 0.000 0.264 15 P C 0.382 177.762 177.300 0.132 0.000 1.179 15 P CA -0.089 63.088 63.100 0.128 0.000 0.763 15 P CB 0.960 32.713 31.700 0.088 0.000 0.806 16 R N 4.308 124.859 120.500 0.086 0.000 2.105 16 R HA -0.416 3.977 4.340 0.088 0.000 0.239 16 R C 1.916 178.263 176.300 0.079 0.000 1.135 16 R CA 3.762 59.907 56.100 0.077 0.000 0.967 16 R CB 0.040 30.368 30.300 0.046 0.000 0.861 16 R HN 0.522 8.832 8.270 0.067 0.000 0.442 17 E N -3.019 117.220 120.200 0.064 0.000 2.110 17 E HA -0.268 4.242 4.350 0.046 -0.132 0.193 17 E C 2.223 178.861 176.600 0.063 0.000 0.988 17 E CA 2.966 59.397 56.400 0.052 0.000 0.804 17 E CB -0.479 29.241 29.700 0.034 0.000 0.745 17 E HN 0.389 8.768 8.360 0.058 0.015 0.458 18 V N 0.233 120.194 119.914 0.079 0.000 2.343 18 V HA -0.428 3.705 4.120 0.020 0.000 0.247 18 V C 1.651 177.832 176.094 0.145 0.000 1.051 18 V CA 3.759 66.099 62.300 0.067 0.000 1.036 18 V CB -0.352 31.486 31.823 0.026 0.000 0.654 18 V HN -0.604 7.532 8.190 0.087 0.106 0.451 19 L N -0.434 120.938 121.223 0.248 0.000 2.012 19 L HA -0.504 4.091 4.340 0.425 0.000 0.210 19 L C 1.968 178.935 176.870 0.160 0.000 1.073 19 L CA 3.604 58.610 54.840 0.276 0.000 0.748 19 L CB -0.861 41.322 42.059 0.207 0.000 0.891 19 L HN -0.532 7.837 8.230 0.232 0.000 0.431 20 D N -1.114 119.350 120.400 0.106 0.000 2.221 20 D HA -0.308 4.369 4.640 0.062 0.000 0.204 20 D C 2.879 179.213 176.300 0.056 0.000 0.982 20 D CA 3.470 57.510 54.000 0.067 0.000 0.857 20 D CB -0.463 40.365 40.800 0.048 0.000 0.934 20 D HN -0.401 7.926 8.370 0.108 0.108 0.475 21 L N -0.906 120.354 121.223 0.060 0.000 2.131 21 L HA -0.137 4.220 4.340 0.029 0.000 0.206 21 L C 1.266 178.174 176.870 0.062 0.000 1.087 21 L CA 3.177 58.044 54.840 0.044 0.000 0.767 21 L CB 0.069 42.145 42.059 0.029 0.000 0.917 21 L HN -0.579 7.558 8.230 0.073 0.137 0.441 22 V N 0.068 120.049 119.914 0.112 0.000 2.407 22 V HA -0.527 3.712 4.120 0.199 0.000 0.248 22 V C 2.125 178.281 176.094 0.103 0.000 1.055 22 V CA 4.500 66.905 62.300 0.175 0.000 1.049 22 V CB -0.412 31.587 31.823 0.294 0.000 0.662 22 V HN -0.786 7.381 8.190 0.123 0.097 0.455 23 R N -2.266 118.284 120.500 0.084 0.000 2.115 23 R HA -0.336 4.023 4.340 0.032 0.000 0.226 23 R C 2.018 178.313 176.300 -0.008 0.000 1.100 23 R CA 3.381 59.503 56.100 0.037 0.000 0.980 23 R CB -0.463 29.865 30.300 0.047 0.000 0.875 23 R HN 0.537 8.668 8.270 0.105 0.202 0.445 24 K N 0.783 121.182 120.400 -0.003 0.000 2.001 24 K HA -0.251 4.057 4.320 -0.020 0.000 0.208 24 K C 2.207 178.770 176.600 -0.061 0.000 1.048 24 K CA 3.249 59.523 56.287 -0.021 0.000 0.932 24 K CB -0.184 32.313 32.500 -0.005 0.000 0.715 24 K HN -0.400 7.633 8.250 0.022 0.230 0.437 25 V N -0.400 119.467 119.914 -0.078 0.000 2.469 25 V HA -0.355 3.872 4.120 -0.110 -0.173 0.251 25 V C 1.990 177.880 176.094 -0.340 0.000 1.064 25 V CA 3.882 66.085 62.300 -0.161 0.000 1.066 25 V CB -0.375 31.384 31.823 -0.107 0.000 0.667 25 V HN 0.161 8.332 8.190 -0.033 0.000 0.461 26 A N -1.031 121.567 122.820 -0.370 0.000 1.972 26 A HA -0.378 3.556 4.320 -0.642 0.000 0.219 26 A C 1.660 179.133 177.584 -0.186 0.000 1.169 26 A CA 3.391 55.202 52.037 -0.377 0.000 0.635 26 A CB -0.890 17.991 19.000 -0.199 0.000 0.810 26 A HN -0.079 7.914 8.150 -0.232 0.017 0.446 27 E N -1.970 118.160 120.200 -0.117 0.000 2.072 27 E HA -0.269 4.048 4.350 -0.055 0.000 0.190 27 E C 2.710 179.270 176.600 -0.067 0.000 0.982 27 E CA 2.484 58.843 56.400 -0.069 0.000 0.803 27 E CB -0.325 29.349 29.700 -0.044 0.000 0.755 27 E HN -0.495 7.680 8.360 -0.113 0.118 0.453 28 E N -1.014 119.138 120.200 -0.079 0.000 2.051 28 E HA -0.265 4.062 4.350 -0.040 0.000 0.192 28 E C 2.129 178.695 176.600 -0.057 0.000 0.991 28 E CA 2.297 58.662 56.400 -0.059 0.000 0.799 28 E CB -0.074 29.592 29.700 -0.056 0.000 0.748 28 E HN -0.445 7.858 8.360 -0.095 0.000 0.449 29 N N -3.503 115.144 118.700 -0.089 0.000 2.494 29 N HA -0.038 4.684 4.740 -0.030 0.000 0.182 29 N C 0.097 175.581 175.510 -0.042 0.000 1.076 29 N CA 0.353 53.368 53.050 -0.060 0.000 0.908 29 N CB 0.214 38.656 38.487 -0.075 0.000 0.967 29 N HN -0.407 7.887 8.380 -0.142 0.000 0.449 30 G N -0.458 108.309 108.800 -0.055 0.000 2.351 30 G HA2 -0.308 3.633 3.960 -0.032 0.000 0.297 30 G HA3 -0.308 3.642 3.960 -0.017 0.000 0.297 30 G C -1.499 173.392 174.900 -0.015 0.000 1.054 30 G CA 0.558 45.640 45.100 -0.030 0.000 1.123 30 G HN -0.584 7.530 8.290 -0.076 0.130 0.512 31 M N -0.004 119.580 119.600 -0.027 0.000 2.470 31 M HA 0.233 4.733 4.480 0.033 0.000 0.285 31 M C -1.806 174.513 176.300 0.032 0.000 1.213 31 M CA -0.720 54.592 55.300 0.020 0.000 0.901 31 M CB 3.268 35.904 32.600 0.060 0.000 1.718 31 M HN -0.074 8.174 8.290 -0.069 0.000 0.469 32 S N 2.854 118.594 115.700 0.065 0.000 2.562 32 S HA -0.004 4.498 4.470 0.052 0.000 0.281 32 S C 1.579 176.264 174.600 0.142 0.000 1.333 32 S CA -1.270 56.976 58.200 0.077 0.000 1.052 32 S CB 1.134 64.373 63.200 0.065 0.000 0.884 32 S HN 0.153 8.503 8.310 0.066 0.000 0.506 33 V N 3.165 123.162 119.914 0.138 0.000 2.407 33 V HA -0.346 3.971 4.120 0.329 0.000 0.248 33 V C 1.159 177.389 176.094 0.227 0.000 1.055 33 V CA 3.031 65.464 62.300 0.221 0.000 1.049 33 V CB -0.207 31.717 31.823 0.168 0.000 0.662 33 V HN 0.471 8.716 8.190 0.092 0.000 0.455 34 N N 1.367 120.159 118.700 0.153 0.000 2.043 34 N HA -0.318 4.509 4.740 0.146 0.000 0.193 34 N C 2.320 177.934 175.510 0.174 0.000 1.037 34 N CA 3.218 56.350 53.050 0.137 0.000 0.851 34 N CB -0.722 37.811 38.487 0.076 0.000 1.027 34 N HN -0.264 8.187 8.380 0.118 0.000 0.422 35 S N -0.316 115.485 115.700 0.168 0.000 2.453 35 S HA -0.211 4.410 4.470 0.251 0.000 0.231 35 S C 1.461 176.233 174.600 0.286 0.000 1.005 35 S CA 2.405 60.742 58.200 0.229 0.000 0.949 35 S CB -0.177 63.123 63.200 0.166 0.000 0.774 35 S HN -0.055 8.338 8.310 0.139 0.000 0.510 36 Y N 3.711 124.101 120.300 0.149 0.000 2.130 36 Y HA -0.295 4.314 4.550 0.099 0.000 0.287 36 Y C 1.494 177.469 175.900 0.124 0.000 1.124 36 Y CA 3.117 61.288 58.100 0.118 0.000 1.118 36 Y CB 0.028 38.546 38.460 0.097 0.000 0.994 36 Y HN -0.486 7.837 8.280 0.322 0.150 0.497 37 I N -2.199 118.311 120.570 -0.099 0.000 2.493 37 I HA -0.507 3.466 4.170 -0.329 0.000 0.254 37 I C 1.329 177.446 176.117 0.000 0.000 1.160 37 I CA 3.128 64.369 61.300 -0.099 0.000 1.445 37 I CB -0.527 37.568 38.000 0.160 0.000 1.086 37 I HN -0.125 8.193 8.210 0.180 0.000 0.433 38 Y N 0.633 120.927 120.300 -0.010 0.000 2.165 38 Y HA -0.511 4.043 4.550 0.007 0.000 0.286 38 Y C 1.433 177.297 175.900 -0.060 0.000 1.155 38 Y CA 4.088 62.182 58.100 -0.011 0.000 1.164 38 Y CB -0.240 38.226 38.460 0.010 0.000 0.978 38 Y HN -0.626 7.644 8.280 0.211 0.137 0.513 39 Q N -3.602 116.043 119.800 -0.258 0.000 2.369 39 Q HA -0.208 3.831 4.340 -0.503 0.000 0.206 39 Q C 2.318 178.141 176.000 -0.295 0.000 0.963 39 Q CA 2.106 57.713 55.803 -0.326 0.000 0.894 39 Q CB -0.637 28.025 28.738 -0.127 0.000 0.965 39 Q HN -0.570 7.495 8.270 -0.065 0.165 0.475 40 L N -1.606 119.439 121.223 -0.296 0.000 2.202 40 L HA -0.068 4.155 4.340 -0.195 0.000 0.205 40 L C 1.864 178.659 176.870 -0.126 0.000 1.083 40 L CA 2.366 57.074 54.840 -0.220 0.000 0.790 40 L CB -0.079 41.831 42.059 -0.248 0.000 0.942 40 L HN -0.395 7.469 8.230 -0.301 0.185 0.452 41 V N -4.434 115.422 119.914 -0.097 0.000 3.305 41 V HA -0.235 3.956 4.120 0.119 0.000 0.269 41 V C 0.578 176.564 176.094 -0.180 0.000 1.157 41 V CA 2.677 64.988 62.300 0.018 0.000 1.157 41 V CB -0.582 31.324 31.823 0.138 0.000 0.772 41 V HN -0.001 8.107 8.190 -0.138 0.000 0.498 42 M N -3.518 115.879 119.600 -0.339 0.000 2.571 42 M HA 0.180 4.545 4.480 -0.524 -0.200 0.259 42 M C 0.276 176.412 176.300 -0.274 0.000 1.205 42 M CA 1.004 56.048 55.300 -0.428 0.000 1.138 42 M CB 1.808 34.055 32.600 -0.589 0.000 1.329 42 M HN -0.756 7.168 8.290 -0.341 0.162 0.503 43 E N -2.064 118.014 120.200 -0.205 0.000 2.371 43 E HA -0.151 4.125 4.350 -0.123 0.000 0.194 43 E C 1.307 177.859 176.600 -0.080 0.000 1.012 43 E CA 1.757 58.080 56.400 -0.127 0.000 0.860 43 E CB 0.231 29.868 29.700 -0.104 0.000 0.811 43 E HN -0.216 7.824 8.360 -0.222 0.187 0.502 44 S N -1.184 114.479 115.700 -0.062 0.000 2.620 44 S HA -0.002 4.464 4.470 -0.008 0.000 0.234 44 S C 0.009 174.646 174.600 0.062 0.000 1.064 44 S CA 1.076 59.276 58.200 -0.001 0.000 0.920 44 S CB 0.863 64.070 63.200 0.011 0.000 0.826 44 S HN -0.617 7.575 8.310 -0.093 0.062 0.557 45 F N 3.420 123.325 119.950 -0.075 0.000 2.508 45 F HA 0.271 4.767 4.527 -0.052 0.000 0.329 45 F C -1.174 174.580 175.800 -0.076 0.000 1.198 45 F CA -3.087 54.873 58.000 -0.065 0.000 1.268 45 F CB -0.384 38.580 39.000 -0.061 0.000 1.584 45 F HN -0.512 7.741 8.300 0.071 0.089 0.570 46 K N 4.636 124.896 120.400 -0.233 0.000 2.098 46 K HA -0.093 4.009 4.320 -0.430 -0.040 0.203 46 K C -0.185 176.254 176.600 -0.269 0.000 1.051 46 K CA 1.148 57.252 56.287 -0.306 0.000 0.957 46 K CB 0.738 33.139 32.500 -0.166 0.000 0.738 46 K HN -0.274 7.884 8.250 -0.070 0.050 0.447 47 K N -3.887 116.446 120.400 -0.111 0.000 2.717 47 K HA -0.130 4.216 4.320 0.043 0.000 0.188 47 K C -0.742 175.848 176.600 -0.017 0.000 1.315 47 K CA 0.474 56.740 56.287 -0.035 0.000 0.601 47 K CB -2.305 30.155 32.500 -0.067 0.000 2.556 47 K HN 0.105 8.322 8.250 -0.055 0.000 0.596 48 E N -0.504 119.689 120.200 -0.012 0.000 2.216 48 E HA -0.018 4.327 4.350 -0.009 0.000 0.192 48 E C -0.002 176.604 176.600 0.010 0.000 0.973 48 E CA 0.642 57.038 56.400 -0.005 0.000 0.851 48 E CB 0.565 30.257 29.700 -0.012 0.000 0.804 48 E HN 0.122 8.477 8.360 -0.008 0.000 0.477 49 G N -1.879 106.937 108.800 0.026 0.000 2.441 49 G HA2 -0.133 3.851 3.960 0.040 0.000 0.233 49 G HA3 -0.133 3.881 3.960 0.019 -0.042 0.233 49 G C -1.177 173.741 174.900 0.030 0.000 1.703 49 G CA -0.271 44.847 45.100 0.030 0.000 1.020 49 G HN -0.265 8.046 8.290 0.035 0.000 0.600 50 R N 0.057 120.587 120.500 0.050 0.000 1.850 50 R HA 0.118 4.472 4.340 0.024 0.000 0.152 50 R C 0.921 177.241 176.300 0.032 0.000 2.001 50 R CA 0.236 56.361 56.100 0.040 0.000 1.578 50 R CB 0.621 30.953 30.300 0.054 0.000 1.261 50 R HN -0.514 7.803 8.270 0.079 0.000 0.478 51 I N -0.761 119.835 120.570 0.045 0.000 2.286 51 I HA -0.267 3.895 4.170 -0.013 0.000 0.248 51 I C 0.954 177.055 176.117 -0.025 0.000 1.115 51 I CA 1.452 62.748 61.300 -0.008 0.000 1.392 51 I CB 0.039 38.008 38.000 -0.052 0.000 1.065 51 I HN 0.234 8.499 8.210 0.091 0.000 0.418 52 G N 0.209 109.008 108.800 -0.002 0.000 2.648 52 G HA2 -0.120 3.820 3.960 -0.035 0.000 0.217 52 G HA3 -0.120 3.844 3.960 0.006 0.000 0.217 52 G C -1.061 173.840 174.900 0.002 0.000 1.386 52 G CA 0.049 45.143 45.100 -0.009 0.000 0.920 52 G HN -0.124 8.192 8.290 0.043 0.000 0.540 53 A N 0.000 122.829 122.820 0.015 0.000 0.000 53 A HA 0.000 4.323 4.320 0.006 0.000 0.000 53 A CA 0.000 52.043 52.037 0.010 0.000 0.000 53 A CB 0.000 19.004 19.000 0.006 0.000 0.000 53 A HN 0.000 8.167 8.150 0.028 0.000 0.000