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_A DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IG 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.179 0.000 1.302 2 K N 2.576 122.932 120.400 -0.073 0.000 2.258 2 K HA 0.700 5.020 4.320 -0.000 0.000 0.284 2 K C 0.802 177.368 176.600 -0.056 0.000 1.051 2 K CA 0.690 56.945 56.287 -0.052 0.000 0.923 2 K CB 1.115 33.593 32.500 -0.037 0.000 1.046 2 K HN 0.964 nan 8.250 nan 0.000 0.474 3 G N 2.200 110.973 108.800 -0.045 0.000 2.205 3 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.180 3 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.180 3 G C 0.141 175.016 174.900 -0.040 0.000 1.004 3 G CA -0.494 44.582 45.100 -0.039 0.000 0.670 3 G HN 0.518 nan 8.290 nan 0.000 0.496 4 M N 1.949 121.521 119.600 -0.047 0.000 2.685 4 M HA 0.467 4.947 4.480 -0.000 0.000 0.316 4 M C 1.170 177.452 176.300 -0.030 0.000 1.523 4 M CA 1.292 56.566 55.300 -0.044 0.000 1.472 4 M CB 0.265 32.834 32.600 -0.050 0.000 1.525 4 M HN 0.434 nan 8.290 nan 0.000 0.471 5 S N 1.620 117.305 115.700 -0.024 0.000 1.409 5 S HA 0.004 4.474 4.470 -0.000 0.000 0.128 5 S C 0.920 175.512 174.600 -0.013 0.000 0.536 5 S CA -0.287 57.902 58.200 -0.018 0.000 1.628 5 S CB 0.002 63.191 63.200 -0.017 0.000 0.870 5 S HN 0.685 nan 8.310 nan 0.000 0.292 6 K N 1.158 121.551 120.400 -0.013 0.000 2.244 6 K HA 0.404 4.724 4.320 -0.000 0.000 0.200 6 K C 0.673 177.271 176.600 -0.003 0.000 1.052 6 K CA 0.304 56.587 56.287 -0.007 0.000 0.980 6 K CB -0.427 32.069 32.500 -0.007 0.000 0.838 6 K HN 0.478 nan 8.250 nan 0.000 0.481 7 M N 3.327 122.923 119.600 -0.007 0.000 2.284 7 M HA 0.049 4.528 4.480 -0.000 0.000 0.351 7 M C -2.009 174.298 176.300 0.011 0.000 1.443 7 M CA -1.184 54.116 55.300 0.001 0.000 1.031 7 M CB -0.378 32.215 32.600 -0.012 0.000 1.893 7 M HN -0.187 nan 8.290 nan 0.000 0.456 8 P HA 0.020 nan 4.420 nan 0.000 0.265 8 P C -1.004 176.328 177.300 0.053 0.000 1.193 8 P CA 0.094 63.216 63.100 0.037 0.000 0.765 8 P CB 0.440 32.172 31.700 0.052 0.000 0.823 9 Q N 1.574 121.395 119.800 0.034 0.000 2.314 9 Q HA 0.318 4.658 4.340 -0.000 0.000 0.258 9 Q C -0.743 175.297 176.000 0.067 0.000 0.954 9 Q CA -0.002 55.820 55.803 0.032 0.000 0.890 9 Q CB 0.443 29.172 28.738 -0.016 0.000 1.210 9 Q HN 0.408 nan 8.270 nan 0.000 0.410 10 F N 2.899 122.825 119.950 -0.040 0.000 2.444 10 F HA 0.220 4.746 4.527 -0.001 0.000 0.342 10 F C -0.156 175.602 175.800 -0.070 0.000 1.121 10 F CA -0.798 57.178 58.000 -0.040 0.000 0.997 10 F CB 0.960 39.944 39.000 -0.028 0.000 1.130 10 F HN 0.480 nan 8.300 nan 0.000 0.454 11 N N 7.753 126.013 118.700 -0.735 0.000 2.402 11 N HA 0.241 4.981 4.740 -0.000 0.000 0.252 11 N C -1.140 174.089 175.510 -0.468 0.000 1.118 11 N CA -0.225 52.531 53.050 -0.490 0.000 0.945 11 N CB 0.504 38.756 38.487 -0.392 0.000 1.147 11 N HN 0.627 nan 8.380 nan 0.000 0.495 12 L N 3.577 124.640 121.223 -0.266 0.000 2.343 12 L HA 0.515 4.854 4.340 -0.000 0.000 0.275 12 L C 0.276 176.966 176.870 -0.300 0.000 1.056 12 L CA -0.725 53.937 54.840 -0.296 0.000 0.804 12 L CB 1.454 43.143 42.059 -0.617 0.000 1.203 12 L HN 0.401 nan 8.230 nan 0.000 0.440 13 R N 2.478 122.865 120.500 -0.189 0.000 2.539 13 R HA 0.368 4.707 4.340 -0.000 0.000 0.295 13 R C -1.671 174.778 176.300 0.248 0.000 1.138 13 R CA -0.642 55.444 56.100 -0.022 0.000 0.936 13 R CB 1.683 31.994 30.300 0.017 0.000 1.182 13 R HN 0.419 nan 8.270 nan 0.000 0.459 14 W N 2.447 123.759 121.300 0.020 0.000 2.967 14 W HA 0.474 5.133 4.660 -0.000 0.000 0.342 14 W C -1.946 174.581 176.519 0.013 0.000 1.162 14 W CA -2.343 55.014 57.345 0.020 0.000 1.085 14 W CB -0.371 29.104 29.460 0.024 0.000 1.460 14 W HN 0.277 nan 8.180 nan 0.000 0.584 15 P HA 0.167 nan 4.420 nan 0.000 0.271 15 P C 0.800 178.179 177.300 0.132 0.000 1.216 15 P CA -0.084 63.092 63.100 0.127 0.000 0.771 15 P CB 1.256 32.991 31.700 0.058 0.000 0.864 16 R N 2.458 123.014 120.500 0.093 0.000 2.112 16 R HA -0.248 4.092 4.340 -0.000 0.000 0.242 16 R C 2.053 178.397 176.300 0.074 0.000 1.137 16 R CA 2.272 58.419 56.100 0.078 0.000 0.944 16 R CB -0.430 29.900 30.300 0.050 0.000 0.857 16 R HN 0.630 nan 8.270 nan 0.000 0.435 17 E N -0.275 119.958 120.200 0.055 0.000 2.086 17 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 17 E C 1.793 178.424 176.600 0.052 0.000 1.012 17 E CA 2.212 58.637 56.400 0.041 0.000 0.812 17 E CB -0.040 29.674 29.700 0.023 0.000 0.743 17 E HN 0.326 nan 8.360 nan 0.000 0.453 18 V N 1.319 121.272 119.914 0.065 0.000 2.358 18 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 18 V C 2.571 178.760 176.094 0.159 0.000 1.047 18 V CA 1.515 63.861 62.300 0.077 0.000 1.035 18 V CB -0.465 31.371 31.823 0.021 0.000 0.658 18 V HN 0.333 nan 8.190 nan 0.000 0.452 19 L N -0.124 121.222 121.223 0.205 0.000 2.042 19 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 19 L C 2.421 179.358 176.870 0.112 0.000 1.076 19 L CA 1.690 56.645 54.840 0.191 0.000 0.749 19 L CB -0.723 41.424 42.059 0.147 0.000 0.893 19 L HN 0.366 nan 8.230 nan 0.000 0.432 20 D N -0.142 120.307 120.400 0.082 0.000 2.117 20 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 20 D C 2.269 178.600 176.300 0.052 0.000 0.987 20 D CA 0.928 54.961 54.000 0.055 0.000 0.829 20 D CB -0.118 40.707 40.800 0.042 0.000 0.961 20 D HN 0.242 nan 8.370 nan 0.000 0.460 21 L N 0.691 121.948 121.223 0.056 0.000 2.017 21 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 21 L C 2.327 179.230 176.870 0.055 0.000 1.073 21 L CA 0.986 55.853 54.840 0.046 0.000 0.745 21 L CB -0.153 41.929 42.059 0.038 0.000 0.894 21 L HN -0.058 nan 8.230 nan 0.000 0.432 22 V N -0.150 119.814 119.914 0.083 0.000 2.332 22 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 22 V C 2.592 178.724 176.094 0.064 0.000 1.055 22 V CA 1.854 64.209 62.300 0.092 0.000 1.038 22 V CB -0.751 31.162 31.823 0.149 0.000 0.651 22 V HN 0.461 nan 8.190 nan 0.000 0.450 23 R N -0.084 120.450 120.500 0.057 0.000 2.091 23 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 23 R C 2.473 178.791 176.300 0.030 0.000 1.136 23 R CA 1.841 57.964 56.100 0.038 0.000 0.959 23 R CB -0.323 29.996 30.300 0.032 0.000 0.856 23 R HN 0.493 nan 8.270 nan 0.000 0.437 24 K N 0.545 120.963 120.400 0.031 0.000 2.062 24 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 24 K C 1.894 178.508 176.600 0.023 0.000 1.051 24 K CA 1.093 57.394 56.287 0.024 0.000 0.941 24 K CB 0.191 32.704 32.500 0.022 0.000 0.719 24 K HN -0.015 nan 8.250 nan 0.000 0.440 25 V N 1.229 121.160 119.914 0.028 0.000 2.453 25 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 25 V C 2.395 178.505 176.094 0.027 0.000 1.048 25 V CA 1.784 64.100 62.300 0.026 0.000 1.049 25 V CB -0.534 31.307 31.823 0.030 0.000 0.672 25 V HN 0.446 nan 8.190 nan 0.000 0.457 26 A N 0.114 122.953 122.820 0.031 0.000 1.877 26 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 26 A C 2.324 179.921 177.584 0.021 0.000 1.186 26 A CA 1.941 53.995 52.037 0.029 0.000 0.620 26 A CB -0.535 18.483 19.000 0.031 0.000 0.822 26 A HN 0.626 nan 8.150 nan 0.000 0.443 27 E N 0.714 120.925 120.200 0.019 0.000 2.038 27 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 27 E C 1.934 178.542 176.600 0.013 0.000 1.000 27 E CA 1.796 58.205 56.400 0.014 0.000 0.803 27 E CB -0.321 29.387 29.700 0.013 0.000 0.750 27 E HN 0.854 nan 8.360 nan 0.000 0.448 28 E N -0.196 120.013 120.200 0.014 0.000 2.204 28 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 28 E C 1.545 178.152 176.600 0.013 0.000 0.989 28 E CA 0.980 57.387 56.400 0.012 0.000 0.824 28 E CB -0.172 29.535 29.700 0.012 0.000 0.756 28 E HN 0.172 nan 8.360 nan 0.000 0.477 29 N N 0.534 119.243 118.700 0.015 0.000 2.398 29 N HA 0.044 4.784 4.740 -0.000 0.000 0.188 29 N C 0.821 176.339 175.510 0.014 0.000 1.122 29 N CA 0.964 54.023 53.050 0.016 0.000 0.866 29 N CB 0.982 39.481 38.487 0.020 0.000 0.970 29 N HN 0.446 nan 8.380 nan 0.000 0.462 30 G N 1.463 110.271 108.800 0.013 0.000 2.147 30 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 30 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 30 G C 0.013 174.919 174.900 0.010 0.000 1.005 30 G CA 0.460 45.566 45.100 0.010 0.000 0.713 30 G HN 0.578 nan 8.290 nan 0.000 0.515 31 R N -1.311 119.196 120.500 0.013 0.000 2.888 31 R HA 0.792 5.132 4.340 -0.000 0.000 0.264 31 R C 0.404 176.710 176.300 0.010 0.000 1.045 31 R CA -0.230 55.877 56.100 0.011 0.000 0.962 31 R CB 0.788 31.099 30.300 0.019 0.000 1.210 31 R HN 0.594 nan 8.270 nan 0.000 0.479 32 S N -0.073 115.629 115.700 0.004 0.000 2.593 32 S HA 0.087 4.556 4.470 -0.000 0.000 0.269 32 S C 1.301 175.907 174.600 0.010 0.000 1.334 32 S CA -0.824 57.376 58.200 0.000 0.000 1.015 32 S CB 1.447 64.640 63.200 -0.013 0.000 0.912 32 S HN 0.430 nan 8.310 nan 0.000 0.541 33 V N 2.156 122.076 119.914 0.009 0.000 2.392 33 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 33 V C 2.654 178.761 176.094 0.021 0.000 1.059 33 V CA 2.431 64.743 62.300 0.019 0.000 1.051 33 V CB -1.540 30.288 31.823 0.009 0.000 0.658 33 V HN 0.994 nan 8.190 nan 0.000 0.455 34 N N 0.029 118.730 118.700 0.001 0.000 2.061 34 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 34 N C 1.855 177.386 175.510 0.035 0.000 1.030 34 N CA 1.967 55.016 53.050 -0.000 0.000 0.856 34 N CB -0.130 38.339 38.487 -0.031 0.000 1.023 34 N HN 0.412 nan 8.380 nan 0.000 0.424 35 S N -0.622 115.091 115.700 0.022 0.000 2.436 35 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 35 S C 1.600 176.272 174.600 0.119 0.000 1.014 35 S CA 0.504 58.739 58.200 0.059 0.000 0.950 35 S CB -0.183 63.021 63.200 0.007 0.000 0.784 35 S HN 0.378 nan 8.310 nan 0.000 0.504 36 E N 2.053 122.301 120.200 0.079 0.000 2.047 36 E HA -0.044 4.305 4.350 -0.000 0.000 0.191 36 E C 1.760 178.412 176.600 0.087 0.000 0.987 36 E CA 1.164 57.608 56.400 0.074 0.000 0.799 36 E CB -0.384 29.351 29.700 0.059 0.000 0.752 36 E HN 0.486 nan 8.360 nan 0.000 0.449 37 I N -0.123 120.507 120.570 0.100 0.000 2.179 37 I HA -0.273 3.896 4.170 -0.000 0.000 0.242 37 I C 2.148 178.311 176.117 0.078 0.000 1.088 37 I CA 1.374 62.738 61.300 0.108 0.000 1.357 37 I CB -0.445 37.622 38.000 0.113 0.000 1.051 37 I HN 0.218 nan 8.210 nan 0.000 0.409 38 Y N 1.615 121.899 120.300 -0.026 0.000 2.114 38 Y HA -0.363 4.187 4.550 0.000 0.000 0.282 38 Y C 2.827 178.692 175.900 -0.058 0.000 1.165 38 Y CA 2.073 60.140 58.100 -0.054 0.000 1.148 38 Y CB -0.402 38.034 38.460 -0.040 0.000 0.972 38 Y HN 0.154 nan 8.280 nan 0.000 0.504 39 Q N 0.545 120.390 119.800 0.075 0.000 2.061 39 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 39 Q C 2.315 178.265 176.000 -0.082 0.000 0.984 39 Q CA 2.153 57.956 55.803 -0.001 0.000 0.846 39 Q CB -0.206 28.570 28.738 0.065 0.000 0.902 39 Q HN 0.550 nan 8.270 nan 0.000 0.421 40 R N -0.613 119.855 120.500 -0.054 0.000 2.081 40 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 40 R C 2.433 178.654 176.300 -0.130 0.000 1.131 40 R CA 1.479 57.542 56.100 -0.062 0.000 0.960 40 R CB -0.253 30.035 30.300 -0.019 0.000 0.856 40 R HN 0.134 nan 8.270 nan 0.000 0.436 41 V N 0.752 120.537 119.914 -0.215 0.000 2.379 41 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 41 V C 2.182 177.966 176.094 -0.518 0.000 1.044 41 V CA 1.464 63.534 62.300 -0.383 0.000 1.036 41 V CB -0.313 31.237 31.823 -0.454 0.000 0.664 41 V HN 0.206 nan 8.190 nan 0.000 0.453 42 M N -0.492 118.814 119.600 -0.490 0.000 2.149 42 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 42 M C 2.048 178.269 176.300 -0.131 0.000 1.064 42 M CA 1.475 56.554 55.300 -0.369 0.000 1.102 42 M CB -0.768 31.565 32.600 -0.446 0.000 1.369 42 M HN 0.225 nan 8.290 nan 0.000 0.408 43 E N -0.306 119.823 120.200 -0.119 0.000 2.031 43 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 43 E C 2.122 178.725 176.600 0.005 0.000 0.994 43 E CA 1.804 58.180 56.400 -0.040 0.000 0.800 43 E CB -0.361 29.315 29.700 -0.039 0.000 0.752 43 E HN 0.619 nan 8.360 nan 0.000 0.447 44 S N 0.197 115.893 115.700 -0.006 0.000 2.382 44 S HA -0.126 4.343 4.470 -0.000 0.000 0.228 44 S C 2.064 176.782 174.600 0.198 0.000 1.027 44 S CA 0.805 59.043 58.200 0.063 0.000 0.991 44 S CB -0.570 62.654 63.200 0.039 0.000 0.823 44 S HN 0.078 nan 8.310 nan 0.000 0.469 45 F N 2.597 122.511 119.950 -0.059 0.000 2.102 45 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 45 F C 2.515 178.288 175.800 -0.045 0.000 1.105 45 F CA 0.852 58.818 58.000 -0.056 0.000 1.239 45 F CB -0.949 38.005 39.000 -0.076 0.000 0.991 45 F HN 0.281 nan 8.300 nan 0.000 0.474 46 K N 0.270 120.765 120.400 0.160 0.000 2.032 46 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 46 K C 2.089 178.715 176.600 0.042 0.000 1.048 46 K CA 1.322 57.650 56.287 0.069 0.000 0.927 46 K CB 0.046 32.572 32.500 0.043 0.000 0.712 46 K HN -0.093 nan 8.250 nan 0.000 0.441 47 K N 1.045 121.473 120.400 0.047 0.000 2.147 47 K HA -0.135 4.184 4.320 -0.000 0.000 0.205 47 K C 1.566 178.177 176.600 0.019 0.000 1.049 47 K CA 1.483 57.787 56.287 0.028 0.000 0.936 47 K CB -0.071 32.445 32.500 0.027 0.000 0.722 47 K HN 0.434 nan 8.250 nan 0.000 0.446 48 E N -0.349 119.865 120.200 0.023 0.000 2.489 48 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 48 E C 0.509 177.090 176.600 -0.032 0.000 1.057 48 E CA 0.244 56.639 56.400 -0.007 0.000 0.866 48 E CB 0.108 29.799 29.700 -0.014 0.000 0.916 48 E HN 0.390 nan 8.360 nan 0.000 0.500 49 G N 2.322 111.110 108.800 -0.020 0.000 2.221 49 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.265 49 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.265 49 G C 0.770 175.632 174.900 -0.063 0.000 1.041 49 G CA 0.542 45.624 45.100 -0.030 0.000 0.807 49 G HN 0.292 nan 8.290 nan 0.000 0.502 50 R N -1.382 119.054 120.500 -0.105 0.000 2.210 50 R HA 0.427 4.766 4.340 -0.000 0.000 0.203 50 R C 0.994 177.211 176.300 -0.138 0.000 1.010 50 R CA 0.577 56.558 56.100 -0.199 0.000 1.008 50 R CB 0.535 30.558 30.300 -0.461 0.000 0.923 50 R HN 0.493 nan 8.270 nan 0.000 0.469 51 I N -0.806 119.736 120.570 -0.048 0.000 2.892 51 I HA 0.414 4.584 4.170 -0.000 0.000 0.306 51 I C -0.108 176.017 176.117 0.014 0.000 1.078 51 I CA -0.705 60.602 61.300 0.011 0.000 1.032 51 I CB 2.182 40.242 38.000 0.101 0.000 1.229 51 I HN -0.021 nan 8.210 nan 0.000 0.435 52 G N 0.000 108.811 108.800 0.018 0.000 5.446 52 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 52 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 52 G CA 0.000 45.109 45.100 0.015 0.000 0.502 52 G HN 0.000 nan 8.290 nan 0.000 0.925