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_A DATA FIRST_RESID 16 DATA SEQUENCE TSPSYVKFFT QSNLEKLPKY KEKKAAXXXX XXXXXXXXXX XEEITCALDY DATA SEQUENCE LIPPPMPKNQ QYRAFGSIW 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 0.000 16 T C 0.000 174.681 174.700 -0.032 0.000 0.000 16 T CA 0.000 62.082 62.100 -0.031 0.000 0.000 16 T CB 0.000 68.845 68.868 -0.039 0.000 0.000 17 S N 1.351 117.026 115.700 -0.041 0.000 2.687 17 S HA 0.757 5.225 4.470 -0.003 0.000 0.283 17 S C -2.448 172.117 174.600 -0.057 0.000 1.170 17 S CA -0.970 57.206 58.200 -0.040 0.000 1.008 17 S CB 0.125 63.299 63.200 -0.043 0.000 1.026 17 S HN 0.837 nan 8.310 nan 0.000 0.541 18 P HA 0.113 nan 4.420 nan 0.000 0.266 18 P C 0.714 177.897 177.300 -0.194 0.000 1.195 18 P CA -0.118 62.927 63.100 -0.091 0.000 0.768 18 P CB 0.328 32.078 31.700 0.083 0.000 0.838 19 S N 1.200 116.675 115.700 -0.376 0.000 2.402 19 S HA -0.283 4.185 4.470 -0.003 0.000 0.233 19 S C 1.528 175.952 174.600 -0.293 0.000 1.030 19 S CA 1.235 59.220 58.200 -0.359 0.000 1.003 19 S CB -1.558 61.409 63.200 -0.388 0.000 0.813 19 S HN 0.528 nan 8.310 nan 0.000 0.477 20 Y N 1.798 122.124 120.300 0.044 0.000 2.556 20 Y HA -0.001 4.548 4.550 -0.002 0.000 0.290 20 Y C 2.379 178.442 175.900 0.273 0.000 1.149 20 Y CA 0.290 58.511 58.100 0.201 0.000 1.329 20 Y CB -0.859 37.768 38.460 0.278 0.000 0.975 20 Y HN 0.139 nan 8.280 nan 0.000 0.561 21 V N 1.453 121.463 119.914 0.161 0.000 2.490 21 V HA -0.329 3.789 4.120 -0.003 0.000 0.250 21 V C 2.349 178.537 176.094 0.158 0.000 1.061 21 V CA 2.161 64.531 62.300 0.117 0.000 1.064 21 V CB -0.697 31.111 31.823 -0.025 0.000 0.670 21 V HN 0.543 nan 8.190 nan 0.000 0.461 22 K N 0.348 120.681 120.400 -0.110 0.000 2.281 22 K HA -0.168 4.150 4.320 -0.003 0.000 0.203 22 K C 1.781 178.224 176.600 -0.262 0.000 1.046 22 K CA 1.959 58.077 56.287 -0.281 0.000 0.938 22 K CB -0.510 31.680 32.500 -0.517 0.000 0.737 22 K HN 0.453 nan 8.250 nan 0.000 0.458 23 F N 0.133 120.145 119.950 0.102 0.000 2.780 23 F HA 0.176 4.702 4.527 -0.002 0.000 0.299 23 F C 0.290 176.027 175.800 -0.105 0.000 1.146 23 F CA -0.302 57.681 58.000 -0.029 0.000 1.428 23 F CB 0.084 39.014 39.000 -0.117 0.000 1.115 23 F HN -0.148 nan 8.300 nan 0.000 0.583 24 F N 1.521 121.546 119.950 0.125 0.000 2.606 24 F HA 0.181 4.706 4.527 -0.003 0.000 0.347 24 F C 0.972 176.800 175.800 0.047 0.000 1.207 24 F CA -0.939 57.115 58.000 0.091 0.000 1.306 24 F CB -0.837 38.212 39.000 0.081 0.000 1.657 24 F HN -0.209 nan 8.300 nan 0.000 0.606 25 T N -3.238 111.375 114.554 0.099 0.000 2.943 25 T HA 0.250 4.598 4.350 -0.003 0.000 0.284 25 T C 0.992 175.719 174.700 0.045 0.000 1.015 25 T CA -0.665 61.473 62.100 0.064 0.000 1.042 25 T CB 1.752 70.640 68.868 0.032 0.000 1.055 25 T HN 0.302 nan 8.240 nan 0.000 0.500 26 Q N 0.491 120.315 119.800 0.040 0.000 2.224 26 Q HA -0.032 4.307 4.340 -0.003 0.000 0.203 26 Q C 2.452 178.462 176.000 0.016 0.000 0.970 26 Q CA 1.408 57.230 55.803 0.032 0.000 0.865 26 Q CB -0.285 28.470 28.738 0.029 0.000 0.922 26 Q HN 0.846 nan 8.270 nan 0.000 0.445 27 S N 0.358 116.064 115.700 0.010 0.000 2.343 27 S HA -0.185 4.283 4.470 -0.003 0.000 0.219 27 S C 1.582 176.174 174.600 -0.012 0.000 1.033 27 S CA 1.574 59.774 58.200 0.001 0.000 1.014 27 S CB -0.248 62.952 63.200 0.001 0.000 0.915 27 S HN 0.430 nan 8.310 nan 0.000 0.435 28 N N 1.708 120.393 118.700 -0.025 0.000 2.149 28 N HA -0.006 4.732 4.740 -0.003 0.000 0.188 28 N C 1.776 177.247 175.510 -0.065 0.000 1.019 28 N CA 1.197 54.209 53.050 -0.063 0.000 0.857 28 N CB -0.789 37.643 38.487 -0.091 0.000 0.997 28 N HN 0.416 nan 8.380 nan 0.000 0.426 29 L N 1.063 122.264 121.223 -0.037 0.000 2.079 29 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 29 L C 2.021 178.890 176.870 -0.001 0.000 1.081 29 L CA 1.291 56.123 54.840 -0.014 0.000 0.752 29 L CB -0.286 41.788 42.059 0.025 0.000 0.896 29 L HN 0.238 nan 8.230 nan 0.000 0.433 30 E N -0.076 120.125 120.200 0.001 0.000 2.106 30 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 30 E C 1.966 178.571 176.600 0.007 0.000 0.984 30 E CA 0.901 57.306 56.400 0.007 0.000 0.806 30 E CB 0.060 29.765 29.700 0.008 0.000 0.750 30 E HN 0.460 nan 8.360 nan 0.000 0.458 31 K N 0.449 120.847 120.400 -0.004 0.000 2.432 31 K HA -0.043 4.275 4.320 -0.003 0.000 0.196 31 K C 1.942 178.557 176.600 0.025 0.000 1.038 31 K CA 0.161 56.450 56.287 0.004 0.000 0.986 31 K CB 0.079 32.568 32.500 -0.018 0.000 0.782 31 K HN 0.022 nan 8.250 nan 0.000 0.485 32 L N 2.334 123.563 121.223 0.010 0.000 2.012 32 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 32 L C -1.129 175.791 176.870 0.084 0.000 1.073 32 L CA 1.817 56.680 54.840 0.038 0.000 0.748 32 L CB -0.961 41.101 42.059 0.005 0.000 0.891 32 L HN 0.006 nan 8.230 nan 0.000 0.431 33 P HA -0.189 nan 4.420 nan 0.000 0.215 33 P C 1.459 178.787 177.300 0.046 0.000 1.153 33 P CA 1.731 64.857 63.100 0.043 0.000 0.853 33 P CB -0.048 31.669 31.700 0.028 0.000 0.788 34 K N -1.684 118.748 120.400 0.055 0.000 2.057 34 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 34 K C 2.287 178.925 176.600 0.063 0.000 1.050 34 K CA 1.291 57.607 56.287 0.048 0.000 0.935 34 K CB -0.804 31.725 32.500 0.047 0.000 0.715 34 K HN 0.105 nan 8.250 nan 0.000 0.439 35 Y N 2.457 122.741 120.300 -0.026 0.000 2.151 35 Y HA -0.270 4.279 4.550 -0.003 0.000 0.284 35 Y C 1.852 177.730 175.900 -0.037 0.000 1.166 35 Y CA 1.661 59.740 58.100 -0.034 0.000 1.163 35 Y CB 0.040 38.473 38.460 -0.044 0.000 0.974 35 Y HN -0.062 nan 8.280 nan 0.000 0.511 36 K N -0.016 120.395 120.400 0.019 0.000 2.097 36 K HA -0.193 4.125 4.320 -0.003 0.000 0.206 36 K C 1.876 178.409 176.600 -0.111 0.000 1.049 36 K CA 1.867 58.120 56.287 -0.058 0.000 0.933 36 K CB -0.141 32.366 32.500 0.012 0.000 0.717 36 K HN 0.566 nan 8.250 nan 0.000 0.442 37 E N 0.909 121.061 120.200 -0.080 0.000 2.046 37 E HA -0.190 4.158 4.350 -0.003 0.000 0.190 37 E C 2.008 178.542 176.600 -0.110 0.000 0.982 37 E CA 0.886 57.241 56.400 -0.075 0.000 0.800 37 E CB -0.088 29.587 29.700 -0.042 0.000 0.756 37 E HN 0.208 nan 8.360 nan 0.000 0.449 38 K N 1.998 122.316 120.400 -0.137 0.000 2.160 38 K HA -0.222 4.096 4.320 -0.003 0.000 0.206 38 K C 2.113 178.588 176.600 -0.208 0.000 1.047 38 K CA 1.529 57.724 56.287 -0.155 0.000 0.930 38 K CB 0.016 32.423 32.500 -0.154 0.000 0.720 38 K HN -0.095 nan 8.250 nan 0.000 0.450 39 K N -0.164 120.052 120.400 -0.307 0.000 2.211 39 K HA -0.020 4.298 4.320 -0.003 0.000 0.203 39 K C 1.729 178.227 176.600 -0.170 0.000 1.050 39 K CA 0.902 57.011 56.287 -0.297 0.000 0.945 39 K CB -0.086 32.175 32.500 -0.399 0.000 0.732 39 K HN 0.286 nan 8.250 nan 0.000 0.451 40 A N 0.754 123.493 122.820 -0.135 0.000 2.216 40 A HA 0.092 4.410 4.320 -0.003 0.000 0.214 40 A C 0.960 178.498 177.584 -0.076 0.000 1.160 40 A CA 1.015 52.998 52.037 -0.090 0.000 0.725 40 A CB -0.420 18.537 19.000 -0.071 0.000 0.784 40 A HN 0.398 nan 8.150 nan 0.000 0.472 58 E N 6.746 126.904 120.200 -0.071 0.000 4.126 58 E HA 0.156 4.504 4.350 -0.003 0.000 0.198 58 E C -0.822 175.718 176.600 -0.100 0.000 1.093 58 E CA -0.230 56.129 56.400 -0.068 0.000 1.471 58 E CB 0.428 30.092 29.700 -0.060 0.000 1.190 58 E HN 0.441 nan 8.360 nan 0.000 0.407 59 I N 2.233 122.726 120.570 -0.128 0.000 2.371 59 I HA 0.139 4.307 4.170 -0.003 0.000 0.290 59 I C 1.378 177.419 176.117 -0.127 0.000 1.028 59 I CA 0.236 61.410 61.300 -0.211 0.000 1.345 59 I CB 1.012 38.816 38.000 -0.326 0.000 1.407 59 I HN 0.277 nan 8.210 nan 0.000 0.501 60 T N 0.677 115.159 114.554 -0.121 0.000 3.009 60 T HA 0.207 4.555 4.350 -0.003 0.000 0.267 60 T C 0.323 174.994 174.700 -0.048 0.000 0.942 60 T CA -0.094 61.975 62.100 -0.052 0.000 0.883 60 T CB -0.098 68.759 68.868 -0.017 0.000 1.192 60 T HN 0.773 nan 8.240 nan 0.000 0.524 61 C N -0.679 118.555 119.300 -0.110 0.000 3.314 61 C HA 0.928 5.386 4.460 -0.003 0.000 0.344 61 C C 1.861 176.727 174.990 -0.207 0.000 1.461 61 C CA -0.407 58.543 59.018 -0.114 0.000 1.249 61 C CB 1.070 28.747 27.740 -0.104 0.000 1.632 61 C HN 0.300 nan 8.230 nan 0.000 0.452 62 A N -0.123 122.602 122.820 -0.159 0.000 1.969 62 A HA 0.060 4.378 4.320 -0.003 0.000 0.218 62 A C 1.711 179.121 177.584 -0.290 0.000 1.169 62 A CA 1.680 53.595 52.037 -0.203 0.000 0.635 62 A CB -0.580 18.438 19.000 0.030 0.000 0.810 62 A HN 0.905 nan 8.150 nan 0.000 0.445 63 L N 0.068 121.043 121.223 -0.414 0.000 2.376 63 L HA -0.074 4.264 4.340 -0.003 0.000 0.219 63 L C 1.327 177.922 176.870 -0.457 0.000 1.133 63 L CA 1.373 55.887 54.840 -0.543 0.000 0.816 63 L CB -0.587 40.884 42.059 -0.979 0.000 0.933 63 L HN 0.295 nan 8.230 nan 0.000 0.449 64 D N -1.606 118.541 120.400 -0.421 0.000 2.310 64 D HA -0.181 4.457 4.640 -0.003 0.000 0.212 64 D C 1.799 177.877 176.300 -0.370 0.000 0.965 64 D CA 1.044 54.859 54.000 -0.308 0.000 0.879 64 D CB 0.054 40.642 40.800 -0.353 0.000 0.921 64 D HN 0.394 nan 8.370 nan 0.000 0.510 65 Y N -0.020 120.088 120.300 -0.319 0.000 2.544 65 Y HA 0.118 4.667 4.550 -0.002 0.000 0.286 65 Y C 1.817 177.621 175.900 -0.160 0.000 1.141 65 Y CA 0.187 58.129 58.100 -0.262 0.000 1.299 65 Y CB 0.281 38.514 38.460 -0.379 0.000 1.030 65 Y HN -0.102 nan 8.280 nan 0.000 0.543 66 L N 0.705 121.834 121.223 -0.156 0.000 2.688 66 L HA 0.256 4.594 4.340 -0.003 0.000 0.234 66 L C -0.426 176.457 176.870 0.020 0.000 1.192 66 L CA 0.426 55.170 54.840 -0.160 0.000 0.984 66 L CB -0.273 41.594 42.059 -0.320 0.000 1.232 66 L HN 0.148 nan 8.230 nan 0.000 0.465 67 I N 0.472 121.054 120.570 0.021 0.000 2.534 67 I HA 0.314 4.482 4.170 -0.003 0.000 0.286 67 I C -2.259 173.858 176.117 -0.000 0.000 1.094 67 I CA -1.660 59.649 61.300 0.016 0.000 1.055 67 I CB 2.717 40.719 38.000 0.002 0.000 1.225 67 I HN -0.128 nan 8.210 nan 0.000 0.435 68 P HA 0.100 nan 4.420 nan 0.000 0.265 68 P C -2.294 174.978 177.300 -0.047 0.000 1.187 68 P CA -0.544 62.550 63.100 -0.011 0.000 0.766 68 P CB -0.280 31.417 31.700 -0.006 0.000 0.820 69 P HA 0.197 nan 4.420 nan 0.000 0.271 69 P C -2.445 174.808 177.300 -0.079 0.000 1.233 69 P CA -0.823 62.223 63.100 -0.090 0.000 0.789 69 P CB -0.812 30.825 31.700 -0.105 0.000 0.951 70 P HA 0.331 nan 4.420 nan 0.000 0.286 70 P C -0.101 177.144 177.300 -0.092 0.000 1.261 70 P CA -0.491 62.565 63.100 -0.073 0.000 0.821 70 P CB 0.460 32.121 31.700 -0.064 0.000 1.013 71 M N 2.770 122.321 119.600 -0.081 0.000 2.246 71 M HA 0.162 4.640 4.480 -0.003 0.000 0.350 71 M C -1.832 174.412 176.300 -0.094 0.000 1.406 71 M CA -1.026 54.216 55.300 -0.097 0.000 1.089 71 M CB -0.686 31.879 32.600 -0.058 0.000 1.782 71 M HN 0.241 nan 8.290 nan 0.000 0.457 72 P HA 0.094 nan 4.420 nan 0.000 0.271 72 P C 0.469 177.776 177.300 0.012 0.000 1.233 72 P CA -0.238 62.811 63.100 -0.086 0.000 0.789 72 P CB 0.672 32.248 31.700 -0.206 0.000 0.951 73 K N 0.383 120.812 120.400 0.049 0.000 2.137 73 K HA 0.024 4.343 4.320 -0.003 0.000 0.202 73 K C 0.428 177.079 176.600 0.086 0.000 1.052 73 K CA 0.851 57.170 56.287 0.053 0.000 0.961 73 K CB -0.756 31.767 32.500 0.039 0.000 0.741 73 K HN 0.559 nan 8.250 nan 0.000 0.452 74 N N 2.702 121.485 118.700 0.139 0.000 2.416 74 N HA -0.060 4.679 4.740 -0.003 0.000 0.265 74 N C 0.332 175.942 175.510 0.165 0.000 1.195 74 N CA 0.214 53.345 53.050 0.135 0.000 0.943 74 N CB 0.878 39.438 38.487 0.120 0.000 1.115 74 N HN 0.103 nan 8.380 nan 0.000 0.481 75 Q N 1.024 120.881 119.800 0.095 0.000 2.431 75 Q HA -0.077 4.261 4.340 -0.003 0.000 0.210 75 Q C 1.220 177.260 176.000 0.067 0.000 0.958 75 Q CA 0.195 56.053 55.803 0.091 0.000 0.957 75 Q CB 0.157 28.930 28.738 0.059 0.000 1.007 75 Q HN 0.665 nan 8.270 nan 0.000 0.511 76 Q N -1.291 118.521 119.800 0.019 0.000 2.364 76 Q HA -0.174 4.164 4.340 -0.003 0.000 0.207 76 Q C 0.408 176.350 176.000 -0.096 0.000 0.970 76 Q CA 0.913 56.679 55.803 -0.062 0.000 0.888 76 Q CB -0.209 28.442 28.738 -0.145 0.000 0.951 76 Q HN 0.493 nan 8.270 nan 0.000 0.469 77 Y N 1.319 121.635 120.300 0.027 0.000 2.578 77 Y HA 0.122 4.669 4.550 -0.004 0.000 0.297 77 Y C 0.877 176.787 175.900 0.017 0.000 1.176 77 Y CA -0.014 58.099 58.100 0.023 0.000 1.315 77 Y CB 0.153 38.622 38.460 0.014 0.000 1.031 77 Y HN 0.039 nan 8.280 nan 0.000 0.524 78 R N 1.000 121.582 120.500 0.135 0.000 2.349 78 R HA 0.571 4.909 4.340 -0.003 0.000 0.299 78 R C -0.081 176.254 176.300 0.058 0.000 1.027 78 R CA -0.418 55.731 56.100 0.081 0.000 0.958 78 R CB 0.576 30.913 30.300 0.062 0.000 1.047 78 R HN 0.122 nan 8.270 nan 0.000 0.468 79 A N 4.358 127.180 122.820 0.004 0.000 2.511 79 A HA 0.050 4.368 4.320 -0.003 0.000 0.242 79 A C 0.638 178.187 177.584 -0.058 0.000 1.069 79 A CA -0.184 51.805 52.037 -0.080 0.000 0.763 79 A CB -0.205 18.687 19.000 -0.179 0.000 1.001 79 A HN 0.884 nan 8.150 nan 0.000 0.498 80 F N 1.471 121.410 119.950 -0.019 0.000 2.512 80 F HA 0.496 5.021 4.527 -0.004 0.000 0.296 80 F C 0.812 176.605 175.800 -0.011 0.000 1.110 80 F CA 0.305 58.296 58.000 -0.014 0.000 1.446 80 F CB -0.144 38.846 39.000 -0.017 0.000 1.092 80 F HN 0.742 nan 8.300 nan 0.000 0.554 81 G N -0.459 107.821 108.800 -0.868 0.000 2.500 81 G HA2 0.458 4.416 3.960 -0.003 0.000 0.299 81 G HA3 0.458 4.416 3.960 -0.003 0.000 0.299 81 G C -1.692 172.851 174.900 -0.595 0.000 1.242 81 G CA -0.567 44.197 45.100 -0.561 0.000 0.859 81 G HN 0.097 nan 8.290 nan 0.000 0.481 82 S N -0.594 114.870 115.700 -0.393 0.000 2.526 82 S HA 0.731 5.199 4.470 -0.003 0.000 0.293 82 S C -0.758 173.572 174.600 -0.450 0.000 1.092 82 S CA -0.456 57.437 58.200 -0.511 0.000 0.980 82 S CB 1.215 64.086 63.200 -0.547 0.000 1.048 82 S HN 0.496 nan 8.310 nan 0.000 0.483 83 I N 2.813 123.046 120.570 -0.563 0.000 2.439 83 I HA 0.434 4.602 4.170 -0.003 0.000 0.285 83 I C -1.196 174.714 176.117 -0.346 0.000 1.021 83 I CA -0.486 60.641 61.300 -0.289 0.000 1.091 83 I CB 1.164 39.084 38.000 -0.133 0.000 1.242 83 I HN 0.592 nan 8.210 nan 0.000 0.439 84 W N 0.000 121.294 121.300 -0.010 0.000 2.388 84 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 84 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 84 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 84 W HN 0.000 nan 8.180 nan 0.000 0.535