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 1brb_1_I DATA FIRST_RESID 5 DATA SEQUENCE AGEPPYTGPc KARIIRYFYN AKAGLcQTFV YGGcRAKRNN FKSAEDcMRT DATA SEQUENCE A 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.750 177.584 0.276 0.000 1.274 5 A CA 0.000 52.167 52.037 0.216 0.000 0.836 5 A CB 0.000 19.078 19.000 0.130 0.000 0.831 6 G N 0.895 109.801 108.800 0.176 0.000 2.838 6 G HA2 0.304 4.264 3.960 -0.000 0.000 0.210 6 G HA3 0.304 4.264 3.960 -0.000 0.000 0.210 6 G C 0.445 175.415 174.900 0.117 0.000 1.153 6 G CA 0.674 45.870 45.100 0.160 0.000 0.778 6 G HN 0.751 nan 8.290 nan 0.000 0.539 7 E N 1.860 122.118 120.200 0.096 0.000 2.383 7 E HA 0.344 4.694 4.350 -0.000 0.000 0.264 7 E C -2.364 174.269 176.600 0.055 0.000 1.050 7 E CA -1.970 54.460 56.400 0.051 0.000 0.896 7 E CB 0.574 30.283 29.700 0.015 0.000 0.982 7 E HN 0.014 nan 8.360 nan 0.000 0.424 8 P HA 0.073 nan 4.420 nan 0.000 0.269 8 P C -2.266 174.931 177.300 -0.171 0.000 1.215 8 P CA -1.142 61.928 63.100 -0.050 0.000 0.780 8 P CB -0.312 31.361 31.700 -0.044 0.000 0.898 9 P HA 0.038 nan 4.420 nan 0.000 0.271 9 P C -1.177 175.862 177.300 -0.435 0.000 1.220 9 P CA 0.251 62.822 63.100 -0.882 0.000 0.768 9 P CB 0.179 30.752 31.700 -1.878 0.000 0.848 10 Y N 2.438 122.535 120.300 -0.337 0.000 2.356 10 Y HA 0.214 4.764 4.550 0.000 0.000 0.334 10 Y C 1.366 177.418 175.900 0.253 0.000 0.958 10 Y CA -0.003 58.081 58.100 -0.028 0.000 1.196 10 Y CB 1.027 39.488 38.460 0.001 0.000 1.137 10 Y HN 0.288 nan 8.280 nan 0.000 0.485 11 T N 4.066 118.613 114.554 -0.011 0.000 2.821 11 T HA 0.211 4.561 4.350 -0.000 0.000 0.267 11 T C 0.732 175.319 174.700 -0.189 0.000 1.046 11 T CA 1.448 63.589 62.100 0.068 0.000 1.139 11 T CB -0.769 68.086 68.868 -0.022 0.000 0.871 11 T HN 1.164 nan 8.240 nan 0.000 0.454 12 G N 1.368 109.714 108.800 -0.757 0.000 2.756 12 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.678 12 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.678 12 G C -2.075 172.642 174.900 -0.306 0.000 1.349 12 G CA -0.293 44.447 45.100 -0.600 0.000 0.847 12 G HN 0.155 nan 8.290 nan 0.000 0.548 13 P HA 0.190 nan 4.420 nan 0.000 0.235 13 P C 0.948 178.186 177.300 -0.104 0.000 1.177 13 P CA 0.557 63.597 63.100 -0.100 0.000 0.785 13 P CB 0.177 31.857 31.700 -0.033 0.000 0.885 14 c N 1.090 119.609 118.600 -0.135 0.000 2.604 14 c HA 0.223 4.792 4.570 -0.000 0.000 0.396 14 c C 1.529 175.524 174.090 -0.158 0.000 1.282 14 c CA -0.132 56.113 56.329 -0.140 0.000 2.292 14 c CB 0.009 42.416 42.510 -0.171 0.000 2.633 14 c HN 0.183 nan 8.230 nan 0.000 0.620 15 K N 1.201 121.526 120.400 -0.125 0.000 2.681 15 K HA 0.343 4.663 4.320 -0.000 0.000 0.211 15 K C 0.305 176.837 176.600 -0.113 0.000 1.075 15 K CA -0.082 56.138 56.287 -0.112 0.000 1.141 15 K CB 0.314 32.766 32.500 -0.079 0.000 0.896 15 K HN 0.746 nan 8.250 nan 0.000 0.470 16 A N 1.327 124.058 122.820 -0.148 0.000 2.257 16 A HA 0.371 4.691 4.320 -0.000 0.000 0.289 16 A C -0.296 177.206 177.584 -0.136 0.000 1.095 16 A CA -0.508 51.450 52.037 -0.132 0.000 0.836 16 A CB 0.514 19.424 19.000 -0.149 0.000 1.111 16 A HN 0.349 nan 8.150 nan 0.000 0.497 17 R N 1.151 121.588 120.500 -0.104 0.000 2.287 17 R HA 0.530 4.870 4.340 -0.000 0.000 0.316 17 R C -1.811 174.436 176.300 -0.089 0.000 1.050 17 R CA -0.118 55.925 56.100 -0.095 0.000 0.983 17 R CB 0.003 30.262 30.300 -0.068 0.000 1.140 17 R HN 0.652 nan 8.270 nan 0.000 0.528 18 I N 5.140 125.647 120.570 -0.104 0.000 2.389 18 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 18 I C -0.400 175.658 176.117 -0.099 0.000 0.999 18 I CA -1.062 60.203 61.300 -0.058 0.000 1.129 18 I CB 1.862 39.863 38.000 0.002 0.000 1.288 18 I HN 0.424 nan 8.210 nan 0.000 0.444 19 I N 7.539 128.050 120.570 -0.099 0.000 2.396 19 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 19 I C 0.365 176.374 176.117 -0.180 0.000 1.056 19 I CA 0.221 61.421 61.300 -0.168 0.000 1.365 19 I CB -0.117 37.815 38.000 -0.113 0.000 1.407 19 I HN 0.435 nan 8.210 nan 0.000 0.509 20 R N 4.835 125.131 120.500 -0.339 0.000 2.912 20 R HA 0.492 4.832 4.340 -0.000 0.000 0.262 20 R C -1.375 174.929 176.300 0.006 0.000 1.057 20 R CA -0.985 55.017 56.100 -0.163 0.000 0.981 20 R CB 1.550 31.656 30.300 -0.323 0.000 1.201 20 R HN 0.288 nan 8.270 nan 0.000 0.484 21 Y N 0.744 121.259 120.300 0.359 0.000 2.387 21 Y HA 0.438 4.988 4.550 -0.000 0.000 0.336 21 Y C 0.211 176.595 175.900 0.807 0.000 1.067 21 Y CA -0.656 57.766 58.100 0.537 0.000 1.114 21 Y CB 1.101 39.773 38.460 0.352 0.000 1.208 21 Y HN 0.410 nan 8.280 nan 0.000 0.458 22 F N 0.408 120.730 119.950 0.621 0.000 2.577 22 F HA 0.543 5.070 4.527 -0.000 0.000 0.318 22 F C -1.648 174.381 175.800 0.383 0.000 1.065 22 F CA -2.357 55.908 58.000 0.441 0.000 0.929 22 F CB 0.653 39.654 39.000 0.001 0.000 1.237 22 F HN 0.393 nan 8.300 nan 0.000 0.468 23 Y N 3.275 123.626 120.300 0.085 0.000 2.404 23 Y HA 0.323 4.873 4.550 -0.000 0.000 0.344 23 Y C -0.011 175.750 175.900 -0.232 0.000 0.995 23 Y CA -0.539 57.480 58.100 -0.135 0.000 1.201 23 Y CB 0.229 38.687 38.460 -0.003 0.000 1.151 23 Y HN 0.768 nan 8.280 nan 0.000 0.517 24 N N 5.490 123.654 118.700 -0.894 0.000 2.439 24 N HA 0.150 4.890 4.740 -0.000 0.000 0.243 24 N C 0.650 175.708 175.510 -0.752 0.000 1.088 24 N CA 0.604 53.280 53.050 -0.625 0.000 0.940 24 N CB 0.988 39.174 38.487 -0.501 0.000 1.180 24 N HN 0.948 nan 8.380 nan 0.000 0.505 25 A N 5.135 127.692 122.820 -0.439 0.000 1.859 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 25 A C 0.908 178.374 177.584 -0.196 0.000 1.209 25 A CA 1.523 53.416 52.037 -0.239 0.000 0.639 25 A CB -0.547 18.479 19.000 0.043 0.000 0.835 25 A HN 0.770 nan 8.150 nan 0.000 0.450 26 K N -0.994 119.342 120.400 -0.108 0.000 2.187 26 K HA 0.584 4.904 4.320 -0.000 0.000 0.242 26 K C -0.013 176.529 176.600 -0.097 0.000 1.179 26 K CA 0.489 56.735 56.287 -0.069 0.000 1.097 26 K CB 0.159 32.645 32.500 -0.022 0.000 1.634 26 K HN 0.579 nan 8.250 nan 0.000 0.335 27 A N 1.362 124.095 122.820 -0.145 0.000 2.382 27 A HA 0.227 4.547 4.320 -0.000 0.000 0.200 27 A C 1.103 178.589 177.584 -0.165 0.000 2.697 27 A CA 0.058 52.011 52.037 -0.140 0.000 1.451 27 A CB -0.543 18.359 19.000 -0.163 0.000 0.806 27 A HN 0.910 nan 8.150 nan 0.000 0.468 28 G N -0.611 108.033 108.800 -0.259 0.000 2.147 28 G HA2 0.035 3.995 3.960 -0.000 0.000 0.244 28 G HA3 0.035 3.995 3.960 -0.000 0.000 0.244 28 G C -0.083 174.736 174.900 -0.136 0.000 1.005 28 G CA 1.224 46.237 45.100 -0.145 0.000 0.713 28 G HN 1.855 nan 8.290 nan 0.000 0.515 29 L N -3.642 117.381 121.223 -0.332 0.000 2.503 29 L HA 0.874 5.214 4.340 -0.000 0.000 0.248 29 L C 0.135 176.879 176.870 -0.209 0.000 1.126 29 L CA -2.038 52.719 54.840 -0.139 0.000 0.929 29 L CB 0.125 42.133 42.059 -0.085 0.000 1.544 29 L HN 0.086 nan 8.230 nan 0.000 0.404 30 c N 0.709 119.278 118.600 -0.052 0.000 2.295 30 c HA 0.776 5.346 4.570 -0.000 0.000 0.331 30 c C -0.053 174.062 174.090 0.042 0.000 1.280 30 c CA -0.249 56.070 56.329 -0.017 0.000 1.746 30 c CB 0.398 42.933 42.510 0.041 0.000 2.328 30 c HN 0.692 nan 8.230 nan 0.000 0.521 31 Q N 1.004 120.732 119.800 -0.119 0.000 2.416 31 Q HA 0.579 4.919 4.340 -0.000 0.000 0.279 31 Q C -0.388 175.705 176.000 0.155 0.000 1.101 31 Q CA -0.531 55.264 55.803 -0.013 0.000 0.830 31 Q CB 1.952 30.604 28.738 -0.144 0.000 1.402 31 Q HN 0.774 nan 8.270 nan 0.000 0.445 32 T N -0.930 113.650 114.554 0.043 0.000 2.909 32 T HA 0.664 5.014 4.350 -0.000 0.000 0.289 32 T C -0.379 174.503 174.700 0.303 0.000 1.005 32 T CA -0.511 61.546 62.100 -0.071 0.000 1.084 32 T CB 0.270 68.956 68.868 -0.304 0.000 0.975 32 T HN 0.480 nan 8.240 nan 0.000 0.509 33 F N -0.505 119.478 119.950 0.054 0.000 2.664 33 F HA 0.763 5.290 4.527 -0.000 0.000 0.317 33 F C -1.610 174.185 175.800 -0.007 0.000 1.108 33 F CA -1.934 56.061 58.000 -0.009 0.000 0.957 33 F CB 0.773 39.669 39.000 -0.173 0.000 1.365 33 F HN 0.402 nan 8.300 nan 0.000 0.475 34 V N 2.866 122.703 119.914 -0.128 0.000 2.364 34 V HA 0.208 4.328 4.120 -0.000 0.000 0.272 34 V C -1.017 174.943 176.094 -0.225 0.000 1.036 34 V CA -0.508 61.665 62.300 -0.210 0.000 0.880 34 V CB 0.447 32.226 31.823 -0.074 0.000 0.991 34 V HN 0.733 nan 8.190 nan 0.000 0.460 35 Y N 3.668 123.657 120.300 -0.518 0.000 2.323 35 Y HA 0.591 5.141 4.550 -0.000 0.000 0.331 35 Y C 1.227 177.031 175.900 -0.159 0.000 1.092 35 Y CA -0.764 57.146 58.100 -0.317 0.000 1.150 35 Y CB 1.871 40.098 38.460 -0.388 0.000 1.200 35 Y HN 0.605 nan 8.280 nan 0.000 0.472 36 G N 2.102 110.598 108.800 -0.507 0.000 2.598 36 G HA2 0.259 4.218 3.960 -0.000 0.000 0.215 36 G HA3 0.259 4.218 3.960 -0.000 0.000 0.215 36 G C 1.033 175.531 174.900 -0.671 0.000 1.131 36 G CA 0.461 45.274 45.100 -0.479 0.000 0.785 36 G HN 1.635 nan 8.290 nan 0.000 0.539 37 G N -1.855 106.143 108.800 -1.337 0.000 2.231 37 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.206 37 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.206 37 G C 0.415 175.069 174.900 -0.410 0.000 0.996 37 G CA 0.406 45.059 45.100 -0.746 0.000 0.645 37 G HN 1.477 nan 8.290 nan 0.000 0.498 38 c N -2.105 116.295 118.600 -0.334 0.000 3.285 38 c HA 0.869 5.438 4.570 -0.000 0.000 0.320 38 c C 0.912 175.119 174.090 0.196 0.000 1.411 38 c CA -0.337 56.002 56.329 0.017 0.000 1.429 38 c CB 1.521 44.025 42.510 -0.009 0.000 1.812 38 c HN 0.934 nan 8.230 nan 0.000 0.454 39 R N -0.039 120.594 120.500 0.222 0.000 3.322 39 R HA -0.157 4.183 4.340 -0.000 0.000 0.253 39 R C 0.477 177.007 176.300 0.385 0.000 0.987 39 R CA 1.026 57.282 56.100 0.261 0.000 0.666 39 R CB -1.933 28.516 30.300 0.249 0.000 1.072 39 R HN 1.385 nan 8.270 nan 0.000 0.447 40 A N 1.228 124.260 122.820 0.354 0.000 2.498 40 A HA 0.194 4.514 4.320 -0.000 0.000 0.239 40 A C 0.741 178.371 177.584 0.075 0.000 1.068 40 A CA 0.440 52.585 52.037 0.179 0.000 0.766 40 A CB 0.437 19.368 19.000 -0.116 0.000 1.003 40 A HN 0.338 nan 8.150 nan 0.000 0.497 41 K N 0.692 121.120 120.400 0.045 0.000 2.240 41 K HA 0.556 4.876 4.320 -0.000 0.000 0.237 41 K C 1.747 178.280 176.600 -0.113 0.000 1.027 41 K CA -0.069 56.177 56.287 -0.068 0.000 0.937 41 K CB 0.598 33.022 32.500 -0.127 0.000 1.171 41 K HN 0.643 nan 8.250 nan 0.000 0.479 42 R N 0.629 121.056 120.500 -0.121 0.000 2.148 42 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 42 R C 1.047 177.176 176.300 -0.284 0.000 1.103 42 R CA 1.559 57.556 56.100 -0.170 0.000 0.983 42 R CB -1.052 29.195 30.300 -0.088 0.000 0.874 42 R HN 0.517 nan 8.270 nan 0.000 0.451 43 N N 1.954 120.562 118.700 -0.153 0.000 3.050 43 N HA 0.006 4.746 4.740 -0.000 0.000 0.289 43 N C -1.435 173.988 175.510 -0.146 0.000 1.209 43 N CA -0.173 52.835 53.050 -0.070 0.000 1.154 43 N CB -0.404 38.165 38.487 0.137 0.000 1.444 43 N HN 0.554 nan 8.380 nan 0.000 0.529 44 N N 2.472 120.811 118.700 -0.602 0.000 2.697 44 N HA 0.178 4.918 4.740 -0.000 0.000 0.271 44 N C -1.980 173.213 175.510 -0.529 0.000 1.149 44 N CA -0.245 52.681 53.050 -0.208 0.000 0.939 44 N CB 0.088 38.484 38.487 -0.151 0.000 1.534 44 N HN -0.032 nan 8.380 nan 0.000 0.556 45 F N 1.399 121.486 119.950 0.230 0.000 2.588 45 F HA 0.497 5.024 4.527 -0.000 0.000 0.314 45 F C 1.578 177.493 175.800 0.192 0.000 1.069 45 F CA -0.804 57.290 58.000 0.158 0.000 0.931 45 F CB 2.087 41.165 39.000 0.130 0.000 1.260 45 F HN 0.221 nan 8.300 nan 0.000 0.465 46 K N 0.231 120.805 120.400 0.289 0.000 2.418 46 K HA 0.117 4.437 4.320 -0.000 0.000 0.195 46 K C -0.050 176.671 176.600 0.203 0.000 1.035 46 K CA 0.492 56.916 56.287 0.230 0.000 1.003 46 K CB 0.186 32.767 32.500 0.136 0.000 0.793 46 K HN 0.652 nan 8.250 nan 0.000 0.494 47 S N -1.998 113.739 115.700 0.060 0.000 2.618 47 S HA 0.552 5.022 4.470 -0.000 0.000 0.277 47 S C 0.569 174.797 174.600 -0.621 0.000 1.138 47 S CA -0.653 57.406 58.200 -0.235 0.000 0.844 47 S CB 1.825 64.953 63.200 -0.120 0.000 1.127 47 S HN -0.027 nan 8.310 nan 0.000 0.474 48 A N 1.428 123.684 122.820 -0.940 0.000 1.877 48 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 48 A C 2.123 179.477 177.584 -0.384 0.000 1.186 48 A CA 1.580 53.158 52.037 -0.765 0.000 0.620 48 A CB -1.045 17.654 19.000 -0.502 0.000 0.822 48 A HN 0.970 nan 8.150 nan 0.000 0.443 49 E N 0.325 120.364 120.200 -0.267 0.000 2.110 49 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 49 E C 1.276 177.759 176.600 -0.195 0.000 0.988 49 E CA 1.635 57.924 56.400 -0.186 0.000 0.804 49 E CB -0.672 28.955 29.700 -0.122 0.000 0.745 49 E HN 0.586 nan 8.360 nan 0.000 0.458 50 D N 0.510 120.798 120.400 -0.187 0.000 2.123 50 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 50 D C 2.085 178.129 176.300 -0.427 0.000 0.992 50 D CA 1.872 55.777 54.000 -0.157 0.000 0.833 50 D CB -0.217 40.590 40.800 0.011 0.000 0.954 50 D HN 0.305 nan 8.370 nan 0.000 0.455 51 c N -0.123 118.079 118.600 -0.663 0.000 2.453 51 c HA -0.092 4.478 4.570 -0.000 0.000 0.277 51 c C 2.517 176.205 174.090 -0.670 0.000 1.262 51 c CA 0.473 56.081 56.329 -1.202 0.000 1.718 51 c CB -0.907 41.199 42.510 -0.674 0.000 2.031 51 c HN 0.329 nan 8.230 nan 0.000 0.480 52 M N 0.511 119.886 119.600 -0.374 0.000 2.117 52 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 52 M C 2.292 178.444 176.300 -0.247 0.000 1.065 52 M CA 1.658 56.812 55.300 -0.243 0.000 1.114 52 M CB -1.610 30.897 32.600 -0.155 0.000 1.361 52 M HN 0.533 nan 8.290 nan 0.000 0.408 53 R N -0.194 120.170 120.500 -0.226 0.000 2.082 53 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 53 R C 1.961 178.153 176.300 -0.180 0.000 1.136 53 R CA 2.369 58.368 56.100 -0.167 0.000 0.935 53 R CB -0.446 29.779 30.300 -0.124 0.000 0.842 53 R HN 0.284 nan 8.270 nan 0.000 0.430 54 T N 1.115 115.543 114.554 -0.210 0.000 2.849 54 T HA -0.029 4.321 4.350 -0.000 0.000 0.270 54 T C 0.953 175.547 174.700 -0.176 0.000 1.066 54 T CA 0.918 62.938 62.100 -0.132 0.000 1.130 54 T CB -0.273 68.581 68.868 -0.023 0.000 0.864 54 T HN 0.505 nan 8.240 nan 0.000 0.481 55 A N 0.000 122.623 122.820 -0.329 0.000 2.254 55 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 55 A CA 0.000 51.759 52.037 -0.463 0.000 0.836 55 A CB 0.000 18.418 19.000 -0.970 0.000 0.831 55 A HN 0.000 nan 8.150 nan 0.000 0.486