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 3fbn_1_C DATA FIRST_RESID 16 DATA SEQUENCE TSPSYVKFFT QSNLEKLPKY KEKKAAXXXX XXXXXXXXXX XXXXTCALDY DATA SEQUENCE LIPPPMPKNQ QYRAFG 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.676 174.700 -0.041 0.000 1.109 16 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 16 T CB 0.000 68.843 68.868 -0.043 0.000 0.612 17 S N 0.688 116.358 115.700 -0.050 0.000 2.690 17 S HA 0.823 5.292 4.470 -0.002 0.000 0.291 17 S C -2.718 171.834 174.600 -0.081 0.000 1.138 17 S CA -1.034 57.134 58.200 -0.053 0.000 1.013 17 S CB -0.112 63.058 63.200 -0.050 0.000 1.053 17 S HN 0.775 nan 8.310 nan 0.000 0.539 18 P HA 0.120 nan 4.420 nan 0.000 0.267 18 P C 0.682 177.842 177.300 -0.233 0.000 1.195 18 P CA -0.176 62.816 63.100 -0.180 0.000 0.773 18 P CB 0.345 32.028 31.700 -0.027 0.000 0.837 19 S N -0.385 115.066 115.700 -0.416 0.000 2.496 19 S HA -0.121 4.349 4.470 -0.002 0.000 0.224 19 S C 1.434 175.851 174.600 -0.304 0.000 0.996 19 S CA 0.367 58.363 58.200 -0.340 0.000 0.927 19 S CB -0.930 62.066 63.200 -0.339 0.000 0.774 19 S HN 0.389 nan 8.310 nan 0.000 0.524 20 Y N 2.305 122.601 120.300 -0.007 0.000 2.465 20 Y HA -0.013 4.536 4.550 -0.002 0.000 0.289 20 Y C 2.360 178.370 175.900 0.184 0.000 1.150 20 Y CA -0.320 57.852 58.100 0.120 0.000 1.293 20 Y CB -1.364 37.339 38.460 0.406 0.000 0.977 20 Y HN 0.148 nan 8.280 nan 0.000 0.556 21 V N 1.350 121.372 119.914 0.179 0.000 2.568 21 V HA -0.317 3.802 4.120 -0.002 0.000 0.253 21 V C 2.287 178.464 176.094 0.137 0.000 1.072 21 V CA 2.130 64.528 62.300 0.163 0.000 1.084 21 V CB -0.771 31.047 31.823 -0.009 0.000 0.676 21 V HN 0.551 nan 8.190 nan 0.000 0.469 22 K N 0.289 120.608 120.400 -0.134 0.000 2.283 22 K HA -0.129 4.190 4.320 -0.002 0.000 0.202 22 K C 1.795 178.257 176.600 -0.230 0.000 1.048 22 K CA 1.785 57.918 56.287 -0.256 0.000 0.948 22 K CB -0.462 31.775 32.500 -0.438 0.000 0.742 22 K HN 0.458 nan 8.250 nan 0.000 0.458 23 F N 0.070 120.052 119.950 0.053 0.000 2.780 23 F HA 0.174 4.700 4.527 -0.002 0.000 0.299 23 F C 0.470 176.205 175.800 -0.109 0.000 1.146 23 F CA -0.322 57.633 58.000 -0.075 0.000 1.428 23 F CB 0.026 38.911 39.000 -0.193 0.000 1.115 23 F HN -0.147 nan 8.300 nan 0.000 0.583 24 F N 1.609 121.636 119.950 0.128 0.000 2.913 24 F HA 0.100 4.626 4.527 -0.002 0.000 0.306 24 F C 1.301 177.133 175.800 0.053 0.000 1.205 24 F CA -0.758 57.299 58.000 0.096 0.000 1.359 24 F CB -1.102 37.947 39.000 0.082 0.000 1.260 24 F HN -0.179 nan 8.300 nan 0.000 0.545 25 T N -3.214 111.418 114.554 0.129 0.000 2.849 25 T HA 0.099 4.448 4.350 -0.002 0.000 0.284 25 T C 1.307 176.048 174.700 0.068 0.000 1.004 25 T CA -0.738 61.413 62.100 0.085 0.000 1.021 25 T CB 1.268 70.165 68.868 0.049 0.000 1.013 25 T HN 0.191 nan 8.240 nan 0.000 0.527 26 Q N 0.666 120.499 119.800 0.055 0.000 2.119 26 Q HA -0.086 4.254 4.340 -0.002 0.000 0.201 26 Q C 2.550 178.567 176.000 0.028 0.000 0.972 26 Q CA 1.662 57.492 55.803 0.046 0.000 0.847 26 Q CB -0.877 27.883 28.738 0.037 0.000 0.903 26 Q HN 0.872 nan 8.270 nan 0.000 0.433 27 S N 1.438 117.151 115.700 0.021 0.000 2.359 27 S HA -0.196 4.273 4.470 -0.002 0.000 0.223 27 S C 1.633 176.232 174.600 -0.002 0.000 1.039 27 S CA 1.678 59.885 58.200 0.010 0.000 1.042 27 S CB -0.056 63.149 63.200 0.010 0.000 0.915 27 S HN 0.328 nan 8.310 nan 0.000 0.439 28 N N 1.231 119.924 118.700 -0.012 0.000 2.244 28 N HA 0.074 4.813 4.740 -0.002 0.000 0.183 28 N C 1.730 177.208 175.510 -0.052 0.000 1.016 28 N CA 1.016 54.036 53.050 -0.049 0.000 0.866 28 N CB -0.651 37.791 38.487 -0.075 0.000 0.980 28 N HN 0.418 nan 8.380 nan 0.000 0.430 29 L N 1.214 122.425 121.223 -0.020 0.000 2.083 29 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 29 L C 1.977 178.852 176.870 0.008 0.000 1.083 29 L CA 1.158 55.999 54.840 0.001 0.000 0.752 29 L CB -0.260 41.826 42.059 0.044 0.000 0.899 29 L HN 0.228 nan 8.230 nan 0.000 0.433 30 E N 0.095 120.301 120.200 0.010 0.000 2.152 30 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 30 E C 1.803 178.411 176.600 0.013 0.000 0.983 30 E CA 0.810 57.218 56.400 0.014 0.000 0.818 30 E CB 0.004 29.713 29.700 0.014 0.000 0.758 30 E HN 0.511 nan 8.360 nan 0.000 0.467 31 K N 0.493 120.895 120.400 0.002 0.000 2.459 31 K HA 0.004 4.323 4.320 -0.002 0.000 0.193 31 K C 1.898 178.514 176.600 0.027 0.000 1.030 31 K CA 0.023 56.316 56.287 0.009 0.000 1.026 31 K CB 0.167 32.660 32.500 -0.011 0.000 0.809 31 K HN 0.003 nan 8.250 nan 0.000 0.504 32 L N 2.203 123.433 121.223 0.010 0.000 2.056 32 L HA -0.040 4.299 4.340 -0.002 0.000 0.207 32 L C -1.184 175.740 176.870 0.090 0.000 1.078 32 L CA 1.580 56.440 54.840 0.034 0.000 0.749 32 L CB -0.871 41.186 42.059 -0.003 0.000 0.901 32 L HN -0.025 nan 8.230 nan 0.000 0.433 33 P HA -0.202 nan 4.420 nan 0.000 0.214 33 P C 1.395 178.729 177.300 0.056 0.000 1.163 33 P CA 1.828 64.959 63.100 0.051 0.000 0.889 33 P CB -0.072 31.649 31.700 0.035 0.000 0.790 34 K N -1.266 119.169 120.400 0.059 0.000 1.978 34 K HA -0.233 4.086 4.320 -0.002 0.000 0.214 34 K C 2.316 178.954 176.600 0.064 0.000 1.049 34 K CA 1.827 58.144 56.287 0.051 0.000 0.939 34 K CB -1.358 31.173 32.500 0.052 0.000 0.721 34 K HN 0.110 nan 8.250 nan 0.000 0.441 35 Y N 2.485 122.773 120.300 -0.021 0.000 2.132 35 Y HA -0.342 4.207 4.550 -0.002 0.000 0.280 35 Y C 2.124 178.006 175.900 -0.029 0.000 1.193 35 Y CA 1.810 59.893 58.100 -0.028 0.000 1.157 35 Y CB -0.064 38.374 38.460 -0.037 0.000 0.966 35 Y HN 0.012 nan 8.280 nan 0.000 0.511 36 K N -0.124 120.320 120.400 0.073 0.000 2.032 36 K HA -0.240 4.080 4.320 -0.002 0.000 0.209 36 K C 2.077 178.623 176.600 -0.091 0.000 1.048 36 K CA 2.098 58.383 56.287 -0.003 0.000 0.927 36 K CB -0.260 32.271 32.500 0.052 0.000 0.712 36 K HN 0.700 nan 8.250 nan 0.000 0.441 37 E N 0.751 120.914 120.200 -0.062 0.000 2.158 37 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 37 E C 1.909 178.449 176.600 -0.099 0.000 0.982 37 E CA 0.743 57.104 56.400 -0.065 0.000 0.823 37 E CB -0.091 29.588 29.700 -0.035 0.000 0.766 37 E HN 0.129 nan 8.360 nan 0.000 0.468 38 K N 1.759 122.082 120.400 -0.129 0.000 2.280 38 K HA -0.148 4.171 4.320 -0.002 0.000 0.202 38 K C 2.051 178.523 176.600 -0.214 0.000 1.047 38 K CA 1.067 57.264 56.287 -0.149 0.000 0.942 38 K CB 0.033 32.449 32.500 -0.140 0.000 0.739 38 K HN 0.019 nan 8.250 nan 0.000 0.457 39 K N 0.247 120.464 120.400 -0.305 0.000 2.296 39 K HA 0.047 4.366 4.320 -0.002 0.000 0.200 39 K C 0.649 177.147 176.600 -0.169 0.000 1.048 39 K CA 0.575 56.678 56.287 -0.307 0.000 0.966 39 K CB 0.050 32.306 32.500 -0.407 0.000 0.754 39 K HN 0.150 nan 8.250 nan 0.000 0.466 40 A N 1.248 123.990 122.820 -0.129 0.000 2.863 40 A HA 0.276 4.595 4.320 -0.002 0.000 0.246 40 A C 0.138 177.679 177.584 -0.072 0.000 1.772 40 A CA 0.380 52.367 52.037 -0.083 0.000 1.456 40 A CB -0.857 18.105 19.000 -0.064 0.000 0.930 40 A HN 0.367 nan 8.150 nan 0.000 0.630 61 C N -0.050 119.226 119.300 -0.040 0.000 3.253 61 C HA 0.825 5.284 4.460 -0.002 0.000 0.342 61 C C 1.885 176.756 174.990 -0.198 0.000 1.306 61 C CA 0.041 59.009 59.018 -0.085 0.000 1.207 61 C CB 0.589 28.288 27.740 -0.070 0.000 1.479 61 C HN 0.366 nan 8.230 nan 0.000 0.469 62 A N 1.064 123.709 122.820 -0.291 0.000 1.869 62 A HA -0.069 4.251 4.320 -0.002 0.000 0.218 62 A C 1.932 179.219 177.584 -0.495 0.000 1.203 62 A CA 2.446 54.156 52.037 -0.545 0.000 0.638 62 A CB -1.047 17.776 19.000 -0.295 0.000 0.831 62 A HN 1.094 nan 8.150 nan 0.000 0.450 63 L N -0.494 120.449 121.223 -0.467 0.000 2.127 63 L HA -0.217 4.122 4.340 -0.002 0.000 0.211 63 L C 1.892 178.505 176.870 -0.429 0.000 1.089 63 L CA 1.331 55.853 54.840 -0.531 0.000 0.757 63 L CB -0.949 40.585 42.059 -0.874 0.000 0.899 63 L HN 0.333 nan 8.230 nan 0.000 0.434 64 D N -0.317 119.860 120.400 -0.371 0.000 2.280 64 D HA -0.221 4.418 4.640 -0.002 0.000 0.206 64 D C 1.833 177.946 176.300 -0.312 0.000 0.988 64 D CA 1.546 55.397 54.000 -0.248 0.000 0.886 64 D CB -0.085 40.567 40.800 -0.246 0.000 0.914 64 D HN 0.434 nan 8.370 nan 0.000 0.473 65 Y N -0.067 120.018 120.300 -0.358 0.000 2.523 65 Y HA 0.121 4.670 4.550 -0.002 0.000 0.279 65 Y C 1.932 177.696 175.900 -0.227 0.000 1.139 65 Y CA 0.254 58.182 58.100 -0.287 0.000 1.296 65 Y CB 0.196 38.469 38.460 -0.312 0.000 1.045 65 Y HN -0.065 nan 8.280 nan 0.000 0.538 66 L N 0.460 121.554 121.223 -0.214 0.000 2.653 66 L HA 0.224 4.563 4.340 -0.002 0.000 0.232 66 L C -0.305 176.555 176.870 -0.016 0.000 1.169 66 L CA 0.351 55.053 54.840 -0.230 0.000 0.951 66 L CB -0.249 41.594 42.059 -0.360 0.000 1.181 66 L HN 0.079 nan 8.230 nan 0.000 0.460 67 I N 0.612 121.166 120.570 -0.026 0.000 2.447 67 I HA 0.349 4.518 4.170 -0.002 0.000 0.287 67 I C -2.203 173.903 176.117 -0.019 0.000 1.023 67 I CA -1.934 59.362 61.300 -0.006 0.000 1.083 67 I CB 2.178 40.169 38.000 -0.015 0.000 1.245 67 I HN -0.179 nan 8.210 nan 0.000 0.434 68 P HA 0.079 nan 4.420 nan 0.000 0.264 68 P C -2.247 175.029 177.300 -0.041 0.000 1.183 68 P CA -0.498 62.600 63.100 -0.004 0.000 0.763 68 P CB -0.272 31.434 31.700 0.012 0.000 0.807 69 P HA 0.232 nan 4.420 nan 0.000 0.272 69 P C -2.432 174.845 177.300 -0.038 0.000 1.240 69 P CA -0.831 62.225 63.100 -0.073 0.000 0.791 69 P CB -0.573 31.080 31.700 -0.079 0.000 0.978 70 P HA 0.368 nan 4.420 nan 0.000 0.283 70 P C -0.141 177.160 177.300 0.002 0.000 1.278 70 P CA -0.712 62.379 63.100 -0.014 0.000 0.834 70 P CB 0.415 32.105 31.700 -0.017 0.000 1.150 71 M N 0.640 120.248 119.600 0.013 0.000 2.239 71 M HA 0.202 4.681 4.480 -0.002 0.000 0.348 71 M C -1.899 174.426 176.300 0.041 0.000 1.239 71 M CA -1.351 53.969 55.300 0.034 0.000 1.114 71 M CB -1.202 31.418 32.600 0.034 0.000 1.641 71 M HN 0.218 nan 8.290 nan 0.000 0.453 72 P HA 0.053 nan 4.420 nan 0.000 0.265 72 P C 0.491 177.815 177.300 0.039 0.000 1.187 72 P CA 0.151 63.297 63.100 0.076 0.000 0.766 72 P CB 0.567 32.356 31.700 0.149 0.000 0.820 73 K N 0.972 121.386 120.400 0.023 0.000 2.063 73 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 73 K C 0.563 177.159 176.600 -0.006 0.000 1.048 73 K CA 1.072 57.363 56.287 0.006 0.000 0.928 73 K CB -0.198 32.303 32.500 0.003 0.000 0.713 73 K HN 0.533 nan 8.250 nan 0.000 0.442 74 N N 2.014 120.705 118.700 -0.014 0.000 2.508 74 N HA 0.001 4.740 4.740 -0.002 0.000 0.264 74 N C -0.418 175.048 175.510 -0.073 0.000 1.216 74 N CA 0.393 53.412 53.050 -0.053 0.000 0.943 74 N CB 0.772 39.210 38.487 -0.081 0.000 1.113 74 N HN 0.102 nan 8.380 nan 0.000 0.447 75 Q N 1.408 121.151 119.800 -0.096 0.000 2.571 75 Q HA 0.134 4.473 4.340 -0.002 0.000 0.243 75 Q C 0.122 176.021 176.000 -0.168 0.000 1.055 75 Q CA -0.190 55.555 55.803 -0.096 0.000 0.815 75 Q CB 0.669 29.375 28.738 -0.055 0.000 1.151 75 Q HN 0.670 nan 8.270 nan 0.000 0.519 76 Q N -0.894 118.714 119.800 -0.319 0.000 2.113 76 Q HA 0.109 4.448 4.340 -0.002 0.000 0.225 76 Q C -0.012 175.735 176.000 -0.423 0.000 0.786 76 Q CA -0.025 55.532 55.803 -0.411 0.000 0.989 76 Q CB 0.444 28.856 28.738 -0.543 0.000 1.174 76 Q HN 0.399 nan 8.270 nan 0.000 0.470 77 Y N 1.319 121.595 120.300 -0.040 0.000 2.559 77 Y HA 0.354 4.903 4.550 -0.002 0.000 0.279 77 Y C 0.629 176.484 175.900 -0.075 0.000 1.117 77 Y CA -0.482 57.588 58.100 -0.049 0.000 1.263 77 Y CB 0.345 38.787 38.460 -0.029 0.000 1.230 77 Y HN -0.071 nan 8.280 nan 0.000 0.528 78 R N 1.029 121.570 120.500 0.069 0.000 2.486 78 R HA 0.129 4.468 4.340 -0.002 0.000 0.303 78 R C 0.619 176.858 176.300 -0.102 0.000 0.958 78 R CA 0.641 56.739 56.100 -0.004 0.000 1.077 78 R CB 0.303 30.605 30.300 0.003 0.000 0.921 78 R HN 0.341 nan 8.270 nan 0.000 0.406 79 A N 3.695 126.375 122.820 -0.234 0.000 2.138 79 A HA 0.187 4.506 4.320 -0.002 0.000 0.203 79 A C -0.072 177.066 177.584 -0.744 0.000 1.286 79 A CA 0.069 51.777 52.037 -0.549 0.000 0.929 79 A CB 0.646 19.163 19.000 -0.805 0.000 0.975 79 A HN 0.524 nan 8.150 nan 0.000 0.480 80 F N 0.239 120.205 119.950 0.027 0.000 2.622 80 F HA 0.619 5.146 4.527 0.001 0.000 0.338 80 F C 0.636 176.447 175.800 0.019 0.000 1.334 80 F CA -0.411 57.601 58.000 0.020 0.000 1.179 80 F CB 1.174 40.185 39.000 0.017 0.000 1.471 80 F HN 0.367 nan 8.300 nan 0.000 0.576 81 G N 0.000 108.874 108.800 0.124 0.000 5.446 81 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 81 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 81 G CA 0.000 45.149 45.100 0.081 0.000 0.502 81 G HN 0.000 nan 8.290 nan 0.000 0.925