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 3fbi_1_C DATA FIRST_RESID 15 DATA SEQUENCE PPPPPYVKFF TQSNLEKLPK YKEKKAAXXX XXXXXXXXXX XXXXXTCALD DATA SEQUENCE YLIPPPXPKN QQYRAFGS 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.277 177.300 -0.038 0.000 1.155 15 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 15 P CB 0.000 31.688 31.700 -0.021 0.000 0.726 16 P HA 0.270 nan 4.420 nan 0.000 0.271 16 P C -2.509 174.747 177.300 -0.074 0.000 1.238 16 P CA -0.663 62.403 63.100 -0.057 0.000 0.794 16 P CB -0.408 31.255 31.700 -0.062 0.000 0.959 17 P HA 0.185 nan 4.420 nan 0.000 0.265 17 P C -2.240 174.975 177.300 -0.142 0.000 1.193 17 P CA -0.595 62.447 63.100 -0.097 0.000 0.765 17 P CB -1.007 30.638 31.700 -0.093 0.000 0.823 18 P HA -0.010 nan 4.420 nan 0.000 0.267 18 P C -1.776 175.289 177.300 -0.391 0.000 1.201 18 P CA -0.745 62.148 63.100 -0.344 0.000 0.775 18 P CB -0.503 30.992 31.700 -0.343 0.000 0.854 19 P HA -0.166 nan 4.420 nan 0.000 0.218 19 P C 0.801 177.898 177.300 -0.339 0.000 1.149 19 P CA 1.409 64.276 63.100 -0.388 0.000 0.817 19 P CB -0.441 31.054 31.700 -0.342 0.000 0.785 20 Y N -0.851 119.404 120.300 -0.075 0.000 2.446 20 Y HA -0.134 4.416 4.550 -0.000 0.000 0.287 20 Y C 2.268 178.231 175.900 0.105 0.000 1.159 20 Y CA -0.125 57.987 58.100 0.021 0.000 1.297 20 Y CB -2.195 36.455 38.460 0.316 0.000 0.974 20 Y HN -0.174 nan 8.280 nan 0.000 0.557 21 V N 1.059 121.020 119.914 0.078 0.000 2.392 21 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 21 V C 2.507 178.648 176.094 0.078 0.000 1.059 21 V CA 2.132 64.473 62.300 0.068 0.000 1.051 21 V CB -0.729 31.049 31.823 -0.076 0.000 0.658 21 V HN 0.483 nan 8.190 nan 0.000 0.455 22 K N 0.487 120.778 120.400 -0.182 0.000 2.144 22 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 22 K C 1.790 178.221 176.600 -0.282 0.000 1.047 22 K CA 2.313 58.400 56.287 -0.334 0.000 0.927 22 K CB -0.426 31.716 32.500 -0.597 0.000 0.716 22 K HN 0.513 nan 8.250 nan 0.000 0.454 23 F N -0.400 119.596 119.950 0.076 0.000 2.811 23 F HA 0.142 4.669 4.527 -0.000 0.000 0.301 23 F C 0.391 176.150 175.800 -0.068 0.000 1.151 23 F CA -0.417 57.563 58.000 -0.033 0.000 1.412 23 F CB 0.121 39.036 39.000 -0.142 0.000 1.113 23 F HN -0.141 nan 8.300 nan 0.000 0.579 24 F N 1.661 121.679 119.950 0.113 0.000 2.752 24 F HA 0.135 4.662 4.527 0.000 0.000 0.332 24 F C 1.168 176.998 175.800 0.049 0.000 1.188 24 F CA -0.924 57.129 58.000 0.088 0.000 1.296 24 F CB -0.931 38.113 39.000 0.073 0.000 1.526 24 F HN -0.186 nan 8.300 nan 0.000 0.576 25 T N -3.058 111.569 114.554 0.122 0.000 2.899 25 T HA 0.127 4.477 4.350 -0.000 0.000 0.284 25 T C 1.289 176.026 174.700 0.061 0.000 1.004 25 T CA -0.771 61.377 62.100 0.081 0.000 1.043 25 T CB 1.423 70.321 68.868 0.050 0.000 1.013 25 T HN 0.195 nan 8.240 nan 0.000 0.518 26 Q N 0.889 120.721 119.800 0.052 0.000 2.124 26 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 26 Q C 2.450 178.466 176.000 0.026 0.000 0.977 26 Q CA 1.719 57.547 55.803 0.042 0.000 0.850 26 Q CB -0.870 27.888 28.738 0.034 0.000 0.901 26 Q HN 0.881 nan 8.270 nan 0.000 0.429 27 S N 1.440 117.152 115.700 0.020 0.000 2.414 27 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 27 S C 1.666 176.264 174.600 -0.003 0.000 1.041 27 S CA 1.680 59.886 58.200 0.010 0.000 1.114 27 S CB -0.194 63.012 63.200 0.010 0.000 1.064 27 S HN 0.356 nan 8.310 nan 0.000 0.420 28 N N 1.696 120.387 118.700 -0.015 0.000 2.060 28 N HA -0.097 4.643 4.740 -0.000 0.000 0.195 28 N C 1.858 177.332 175.510 -0.059 0.000 1.028 28 N CA 1.589 54.605 53.050 -0.056 0.000 0.861 28 N CB -1.016 37.421 38.487 -0.083 0.000 1.029 28 N HN 0.445 nan 8.380 nan 0.000 0.428 29 L N 1.415 122.620 121.223 -0.030 0.000 2.021 29 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 29 L C 2.248 179.121 176.870 0.004 0.000 1.074 29 L CA 1.448 56.285 54.840 -0.005 0.000 0.760 29 L CB -0.358 41.726 42.059 0.042 0.000 0.889 29 L HN 0.294 nan 8.230 nan 0.000 0.433 30 E N -0.025 120.180 120.200 0.009 0.000 2.077 30 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 30 E C 1.945 178.553 176.600 0.013 0.000 0.989 30 E CA 1.046 57.454 56.400 0.013 0.000 0.800 30 E CB -0.040 29.669 29.700 0.014 0.000 0.746 30 E HN 0.507 nan 8.360 nan 0.000 0.452 31 K N 0.608 121.009 120.400 0.003 0.000 2.574 31 K HA -0.080 4.240 4.320 -0.000 0.000 0.193 31 K C 1.983 178.602 176.600 0.032 0.000 1.035 31 K CA 0.184 56.478 56.287 0.012 0.000 0.982 31 K CB 0.041 32.535 32.500 -0.009 0.000 0.795 31 K HN 0.049 nan 8.250 nan 0.000 0.491 32 L N 1.942 123.175 121.223 0.017 0.000 2.007 32 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 32 L C -1.152 175.772 176.870 0.090 0.000 1.073 32 L CA 1.585 56.448 54.840 0.039 0.000 0.744 32 L CB -0.806 41.255 42.059 0.002 0.000 0.898 32 L HN -0.014 nan 8.230 nan 0.000 0.435 33 P HA -0.208 nan 4.420 nan 0.000 0.216 33 P C 1.279 178.608 177.300 0.048 0.000 1.153 33 P CA 1.762 64.891 63.100 0.047 0.000 0.858 33 P CB -0.082 31.637 31.700 0.032 0.000 0.789 34 K N -1.657 118.775 120.400 0.055 0.000 2.026 34 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 34 K C 2.294 178.926 176.600 0.053 0.000 1.048 34 K CA 1.448 57.761 56.287 0.044 0.000 0.929 34 K CB -0.836 31.691 32.500 0.044 0.000 0.713 34 K HN 0.164 nan 8.250 nan 0.000 0.439 35 Y N 2.375 122.659 120.300 -0.026 0.000 2.207 35 Y HA -0.252 4.298 4.550 -0.000 0.000 0.287 35 Y C 1.956 177.835 175.900 -0.035 0.000 1.156 35 Y CA 1.609 59.688 58.100 -0.034 0.000 1.182 35 Y CB 0.080 38.512 38.460 -0.045 0.000 0.979 35 Y HN -0.057 nan 8.280 nan 0.000 0.521 36 K N 0.253 120.684 120.400 0.052 0.000 1.985 36 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 36 K C 2.139 178.679 176.600 -0.100 0.000 1.047 36 K CA 2.085 58.359 56.287 -0.022 0.000 0.932 36 K CB -0.320 32.203 32.500 0.040 0.000 0.716 36 K HN 0.619 nan 8.250 nan 0.000 0.439 37 E N 1.323 121.486 120.200 -0.062 0.000 2.110 37 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 37 E C 1.985 178.526 176.600 -0.099 0.000 0.988 37 E CA 1.250 57.611 56.400 -0.064 0.000 0.804 37 E CB -0.171 29.507 29.700 -0.036 0.000 0.745 37 E HN 0.191 nan 8.360 nan 0.000 0.458 38 K N 1.667 121.988 120.400 -0.132 0.000 2.209 38 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 38 K C 2.163 178.633 176.600 -0.216 0.000 1.048 38 K CA 1.308 57.500 56.287 -0.157 0.000 0.940 38 K CB -0.016 32.386 32.500 -0.163 0.000 0.729 38 K HN 0.027 nan 8.250 nan 0.000 0.451 39 K N 0.348 120.566 120.400 -0.304 0.000 2.209 39 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 39 K C 0.460 176.962 176.600 -0.164 0.000 1.048 39 K CA 0.797 56.904 56.287 -0.300 0.000 0.940 39 K CB -0.078 32.212 32.500 -0.348 0.000 0.729 39 K HN 0.203 nan 8.250 nan 0.000 0.451 40 A N 1.249 123.995 122.820 -0.125 0.000 3.065 40 A HA 0.295 4.615 4.320 -0.000 0.000 0.262 40 A C 0.035 177.574 177.584 -0.074 0.000 1.901 40 A CA 0.347 52.334 52.037 -0.082 0.000 1.475 40 A CB -0.774 18.189 19.000 -0.062 0.000 0.984 40 A HN 0.364 nan 8.150 nan 0.000 0.618 61 C N 1.031 120.276 119.300 -0.091 0.000 3.235 61 C HA 0.993 5.453 4.460 -0.000 0.000 0.351 61 C C 2.133 176.986 174.990 -0.228 0.000 1.520 61 C CA 0.110 59.055 59.018 -0.122 0.000 1.474 61 C CB 0.895 28.576 27.740 -0.099 0.000 2.019 61 C HN 0.522 nan 8.230 nan 0.000 0.446 62 A N 0.418 123.052 122.820 -0.310 0.000 1.835 62 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 62 A C 2.045 179.356 177.584 -0.455 0.000 1.199 62 A CA 1.957 53.676 52.037 -0.529 0.000 0.615 62 A CB -1.188 17.575 19.000 -0.395 0.000 0.838 62 A HN 0.931 nan 8.150 nan 0.000 0.444 63 L N -0.112 120.815 121.223 -0.493 0.000 2.197 63 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 63 L C 1.739 178.325 176.870 -0.473 0.000 1.095 63 L CA 1.376 55.874 54.840 -0.571 0.000 0.764 63 L CB -0.995 40.489 42.059 -0.958 0.000 0.897 63 L HN 0.351 nan 8.230 nan 0.000 0.436 64 D N -0.518 119.624 120.400 -0.429 0.000 2.265 64 D HA -0.204 4.436 4.640 -0.000 0.000 0.208 64 D C 1.910 177.991 176.300 -0.365 0.000 0.977 64 D CA 1.400 55.208 54.000 -0.321 0.000 0.871 64 D CB -0.099 40.494 40.800 -0.344 0.000 0.925 64 D HN 0.423 nan 8.370 nan 0.000 0.485 65 Y N 0.077 120.187 120.300 -0.317 0.000 2.475 65 Y HA 0.097 4.647 4.550 -0.000 0.000 0.289 65 Y C 1.884 177.688 175.900 -0.160 0.000 1.121 65 Y CA 0.297 58.266 58.100 -0.219 0.000 1.257 65 Y CB 0.049 38.422 38.460 -0.145 0.000 1.026 65 Y HN -0.067 nan 8.280 nan 0.000 0.555 66 L N 0.754 121.846 121.223 -0.218 0.000 2.682 66 L HA 0.170 4.510 4.340 -0.000 0.000 0.240 66 L C -0.397 176.464 176.870 -0.015 0.000 1.178 66 L CA 0.445 55.136 54.840 -0.249 0.000 0.970 66 L CB -0.640 41.158 42.059 -0.435 0.000 1.179 66 L HN 0.120 nan 8.230 nan 0.000 0.435 67 I N 0.612 121.176 120.570 -0.011 0.000 2.468 67 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 67 I C -2.221 173.894 176.117 -0.003 0.000 1.039 67 I CA -1.908 59.394 61.300 0.003 0.000 1.074 67 I CB 2.153 40.144 38.000 -0.016 0.000 1.228 67 I HN -0.140 nan 8.210 nan 0.000 0.436 68 P HA 0.051 nan 4.420 nan 0.000 0.263 68 P C -2.256 175.029 177.300 -0.025 0.000 1.175 68 P CA -0.502 62.608 63.100 0.017 0.000 0.761 68 P CB -0.344 31.373 31.700 0.028 0.000 0.794 69 P HA 0.171 nan 4.420 nan 0.000 0.269 69 P C -2.130 175.150 177.300 -0.033 0.000 1.215 69 P CA -0.687 62.376 63.100 -0.062 0.000 0.780 69 P CB -0.642 31.019 31.700 -0.064 0.000 0.898 73 K N -0.269 120.159 120.400 0.047 0.000 2.062 73 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 73 K C 0.186 176.805 176.600 0.032 0.000 1.051 73 K CA 0.711 57.017 56.287 0.032 0.000 0.941 73 K CB -0.126 32.388 32.500 0.023 0.000 0.719 73 K HN 0.379 nan 8.250 nan 0.000 0.440 74 N N 2.509 121.235 118.700 0.042 0.000 2.475 74 N HA -0.007 4.733 4.740 -0.000 0.000 0.267 74 N C -0.668 174.855 175.510 0.022 0.000 1.169 74 N CA 0.451 53.514 53.050 0.021 0.000 0.947 74 N CB 0.787 39.286 38.487 0.020 0.000 1.061 74 N HN 0.099 nan 8.380 nan 0.000 0.466 75 Q N 1.854 121.644 119.800 -0.017 0.000 2.730 75 Q HA 0.129 4.469 4.340 -0.000 0.000 0.244 75 Q C 0.206 176.151 176.000 -0.091 0.000 1.176 75 Q CA -0.192 55.599 55.803 -0.020 0.000 1.024 75 Q CB 0.357 29.088 28.738 -0.011 0.000 1.215 75 Q HN 0.659 nan 8.270 nan 0.000 0.542 76 Q N -1.140 118.541 119.800 -0.199 0.000 2.245 76 Q HA 0.086 4.426 4.340 -0.000 0.000 0.250 76 Q C 0.363 176.121 176.000 -0.405 0.000 0.830 76 Q CA 0.070 55.654 55.803 -0.365 0.000 0.950 76 Q CB 0.355 28.758 28.738 -0.558 0.000 1.124 76 Q HN 0.439 nan 8.270 nan 0.000 0.502 77 Y N 0.971 121.268 120.300 -0.005 0.000 2.478 77 Y HA 0.301 4.851 4.550 -0.000 0.000 0.261 77 Y C 0.880 176.783 175.900 0.006 0.000 1.127 77 Y CA -0.313 57.789 58.100 0.004 0.000 1.288 77 Y CB 0.660 39.131 38.460 0.019 0.000 1.084 77 Y HN -0.066 nan 8.280 nan 0.000 0.530 78 R N 1.526 122.089 120.500 0.106 0.000 3.710 78 R HA 0.311 4.651 4.340 -0.000 0.000 0.201 78 R C 0.922 177.216 176.300 -0.009 0.000 1.641 78 R CA 0.101 56.244 56.100 0.072 0.000 1.390 78 R CB -0.181 30.154 30.300 0.058 0.000 1.341 78 R HN 0.263 nan 8.270 nan 0.000 0.728 79 A N 2.416 125.205 122.820 -0.051 0.000 2.169 79 A HA 0.033 4.353 4.320 -0.000 0.000 0.212 79 A C 0.249 177.480 177.584 -0.587 0.000 1.153 79 A CA 0.512 52.367 52.037 -0.303 0.000 0.756 79 A CB 0.260 19.044 19.000 -0.360 0.000 0.813 79 A HN 0.511 nan 8.150 nan 0.000 0.471 80 F N -0.326 119.640 119.950 0.027 0.000 2.679 80 F HA 0.528 5.055 4.527 0.000 0.000 0.354 80 F C 0.710 176.522 175.800 0.020 0.000 1.423 80 F CA -0.326 57.687 58.000 0.021 0.000 1.141 80 F CB 1.019 40.031 39.000 0.021 0.000 1.168 80 F HN 0.137 nan 8.300 nan 0.000 0.530 81 G N -0.729 108.131 108.800 0.100 0.000 2.660 81 G HA2 0.557 4.517 3.960 -0.000 0.000 0.294 81 G HA3 0.557 4.517 3.960 -0.000 0.000 0.294 81 G C -1.499 173.422 174.900 0.035 0.000 1.369 81 G CA -0.614 44.530 45.100 0.074 0.000 0.912 81 G HN 0.097 nan 8.290 nan 0.000 0.479 82 S N 0.000 115.719 115.700 0.032 0.000 0.000 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 82 S CA 0.000 58.224 58.200 0.040 0.000 0.000 82 S CB 0.000 63.217 63.200 0.028 0.000 0.000 82 S HN 0.000 nan 8.310 nan 0.000 0.000