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 3n44_1_A DATA FIRST_RESID 5 DATA SEQUENCE PVMcLLANTT FPcSQPPcTP ccYEKEPEET LRMLEDNVMR PGYYQLLQAS DATA SEQUENCE LTcS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.293 177.300 -0.012 0.000 1.155 5 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 6 V N 3.087 122.993 119.914 -0.014 0.000 2.529 6 V HA 0.303 4.423 4.120 -0.000 0.000 0.292 6 V C -0.156 175.903 176.094 -0.057 0.000 1.028 6 V CA 0.585 62.869 62.300 -0.027 0.000 1.074 6 V CB 0.244 32.058 31.823 -0.015 0.000 0.958 6 V HN 0.025 nan 8.190 nan 0.000 0.481 7 M N 6.223 125.770 119.600 -0.088 0.000 2.456 7 M HA 0.430 4.910 4.480 -0.000 0.000 0.324 7 M C -0.404 175.746 176.300 -0.250 0.000 1.124 7 M CA -0.145 55.059 55.300 -0.160 0.000 0.959 7 M CB 1.262 33.789 32.600 -0.122 0.000 1.692 7 M HN 0.595 nan 8.290 nan 0.000 0.444 8 c N 2.075 120.370 118.600 -0.508 0.000 2.505 8 c HA 0.853 5.423 4.570 -0.000 0.000 0.358 8 c C -0.171 173.453 174.090 -0.776 0.000 1.226 8 c CA -0.560 55.375 56.329 -0.657 0.000 1.900 8 c CB 2.077 44.104 42.510 -0.805 0.000 2.306 8 c HN 0.775 nan 8.230 nan 0.000 0.512 9 L N 1.512 122.500 121.223 -0.392 0.000 2.354 9 L HA 0.750 5.090 4.340 -0.000 0.000 0.269 9 L C -0.674 176.325 176.870 0.215 0.000 1.005 9 L CA -0.162 54.628 54.840 -0.084 0.000 0.819 9 L CB 1.552 43.593 42.059 -0.030 0.000 1.311 9 L HN 0.519 nan 8.230 nan 0.000 0.423 10 L N 3.135 124.538 121.223 0.300 0.000 2.518 10 L HA 0.627 4.967 4.340 -0.000 0.000 0.262 10 L C 0.599 177.548 176.870 0.133 0.000 0.982 10 L CA 0.267 55.260 54.840 0.255 0.000 0.873 10 L CB 1.100 43.322 42.059 0.271 0.000 1.198 10 L HN 0.878 nan 8.230 nan 0.000 0.427 11 A N 3.765 126.637 122.820 0.087 0.000 1.444 11 A HA -0.370 3.950 4.320 -0.000 0.000 0.359 11 A C 1.074 178.686 177.584 0.048 0.000 1.627 11 A CA 2.340 54.409 52.037 0.054 0.000 1.086 11 A CB -1.537 17.487 19.000 0.041 0.000 1.473 11 A HN 0.987 nan 8.150 nan 0.000 0.720 12 N N -0.874 117.856 118.700 0.051 0.000 2.118 12 N HA 0.149 4.889 4.740 -0.000 0.000 0.226 12 N C 0.105 175.647 175.510 0.052 0.000 1.305 12 N CA 1.062 54.137 53.050 0.042 0.000 0.890 12 N CB 0.662 39.167 38.487 0.029 0.000 1.118 12 N HN 1.041 nan 8.380 nan 0.000 0.511 13 T N 0.388 114.991 114.554 0.082 0.000 2.797 13 T HA 0.467 4.817 4.350 -0.000 0.000 0.279 13 T C 0.119 174.919 174.700 0.167 0.000 0.991 13 T CA -0.465 61.699 62.100 0.106 0.000 0.979 13 T CB 1.714 70.642 68.868 0.100 0.000 0.943 13 T HN 0.150 nan 8.240 nan 0.000 0.444 14 T N 1.284 115.912 114.554 0.124 0.000 2.837 14 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 14 T C -0.480 174.317 174.700 0.162 0.000 0.984 14 T CA -0.881 61.263 62.100 0.074 0.000 1.049 14 T CB 0.336 69.204 68.868 -0.000 0.000 0.947 14 T HN 0.816 nan 8.240 nan 0.000 0.472 15 F N 0.036 119.989 119.950 0.005 0.000 2.631 15 F HA 0.775 5.302 4.527 -0.000 0.000 0.308 15 F C -3.176 172.626 175.800 0.004 0.000 1.097 15 F CA -3.195 54.807 58.000 0.004 0.000 0.952 15 F CB 0.847 39.848 39.000 0.002 0.000 1.307 15 F HN 0.337 nan 8.300 nan 0.000 0.450 16 P HA 0.101 nan 4.420 nan 0.000 0.271 16 P C 0.445 177.781 177.300 0.060 0.000 1.220 16 P CA -0.101 63.011 63.100 0.019 0.000 0.768 16 P CB 1.298 33.034 31.700 0.060 0.000 0.848 17 c N 2.411 120.969 118.600 -0.069 0.000 2.391 17 c HA -0.175 4.395 4.570 -0.000 0.000 0.276 17 c C 2.946 177.088 174.090 0.087 0.000 1.217 17 c CA 2.150 58.466 56.329 -0.022 0.000 1.766 17 c CB -1.903 40.572 42.510 -0.059 0.000 2.046 17 c HN 0.713 nan 8.230 nan 0.000 0.475 18 S N -0.270 115.469 115.700 0.064 0.000 2.428 18 S HA -0.099 4.371 4.470 -0.000 0.000 0.230 18 S C 0.788 175.437 174.600 0.081 0.000 1.014 18 S CA 0.841 59.077 58.200 0.060 0.000 0.957 18 S CB -0.386 62.837 63.200 0.039 0.000 0.784 18 S HN 0.801 nan 8.310 nan 0.000 0.499 19 Q N 2.513 122.388 119.800 0.125 0.000 2.644 19 Q HA 0.432 4.772 4.340 -0.000 0.000 0.245 19 Q C -2.779 173.317 176.000 0.159 0.000 1.064 19 Q CA -2.254 53.616 55.803 0.112 0.000 0.860 19 Q CB 1.621 30.409 28.738 0.085 0.000 1.145 19 Q HN 0.390 nan 8.270 nan 0.000 0.515 20 P HA 0.157 nan 4.420 nan 0.000 0.279 20 P C -2.091 175.028 177.300 -0.301 0.000 1.252 20 P CA -1.467 61.510 63.100 -0.206 0.000 0.811 20 P CB 0.811 32.439 31.700 -0.119 0.000 1.035 21 P HA -0.060 nan 4.420 nan 0.000 0.225 21 P C 1.182 178.370 177.300 -0.188 0.000 1.156 21 P CA 0.829 63.757 63.100 -0.287 0.000 0.787 21 P CB -0.374 31.133 31.700 -0.321 0.000 0.802 22 c N -2.574 115.910 118.600 -0.193 0.000 2.450 22 c HA 0.082 4.652 4.570 -0.000 0.000 0.279 22 c C 1.655 175.702 174.090 -0.072 0.000 1.335 22 c CA -0.011 56.249 56.329 -0.114 0.000 1.749 22 c CB -2.261 40.189 42.510 -0.100 0.000 1.963 22 c HN 0.158 nan 8.230 nan 0.000 0.501 23 T N 3.927 118.441 114.554 -0.067 0.000 2.933 23 T HA 0.310 4.660 4.350 -0.000 0.000 0.306 23 T C -1.742 172.941 174.700 -0.029 0.000 1.045 23 T CA -0.218 61.861 62.100 -0.035 0.000 1.143 23 T CB 0.304 69.157 68.868 -0.024 0.000 1.003 23 T HN 0.567 nan 8.240 nan 0.000 0.540 24 P HA 0.322 nan 4.420 nan 0.000 0.279 24 P C -0.539 176.759 177.300 -0.003 0.000 1.252 24 P CA -0.571 62.525 63.100 -0.007 0.000 0.811 24 P CB 0.228 31.926 31.700 -0.004 0.000 1.035 25 c N 0.280 118.886 118.600 0.010 0.000 2.877 25 c HA -0.114 4.456 4.570 -0.000 0.000 0.269 25 c C 2.022 176.128 174.090 0.026 0.000 1.132 25 c CA -0.404 55.941 56.329 0.027 0.000 2.588 25 c CB -3.286 39.239 42.510 0.025 0.000 1.574 25 c HN 0.684 nan 8.230 nan 0.000 0.439 26 c N -0.174 118.448 118.600 0.037 0.000 2.453 26 c HA -0.114 4.456 4.570 -0.000 0.000 0.277 26 c C 2.439 176.563 174.090 0.057 0.000 1.262 26 c CA 1.755 58.102 56.329 0.029 0.000 1.718 26 c CB -0.920 41.606 42.510 0.026 0.000 2.031 26 c HN 0.899 nan 8.230 nan 0.000 0.480 27 Y N 1.965 122.256 120.300 -0.014 0.000 2.263 27 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 27 Y C 2.266 178.161 175.900 -0.007 0.000 1.130 27 Y CA 1.826 59.921 58.100 -0.008 0.000 1.179 27 Y CB -0.220 38.238 38.460 -0.003 0.000 0.998 27 Y HN 0.305 nan 8.280 nan 0.000 0.532 28 E N 0.258 120.488 120.200 0.050 0.000 2.072 28 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 28 E C 2.071 178.625 176.600 -0.076 0.000 0.985 28 E CA 1.555 57.948 56.400 -0.012 0.000 0.801 28 E CB -0.089 29.634 29.700 0.038 0.000 0.750 28 E HN 0.395 nan 8.360 nan 0.000 0.452 29 K N 0.074 120.439 120.400 -0.059 0.000 1.984 29 K HA -0.013 4.307 4.320 -0.000 0.000 0.209 29 K C 0.140 176.684 176.600 -0.094 0.000 1.046 29 K CA 0.979 57.228 56.287 -0.063 0.000 0.934 29 K CB 0.211 32.684 32.500 -0.045 0.000 0.717 29 K HN -0.017 nan 8.250 nan 0.000 0.438 30 E N 0.226 120.360 120.200 -0.111 0.000 2.402 30 E HA 0.117 4.467 4.350 -0.000 0.000 0.244 30 E C -2.221 174.264 176.600 -0.192 0.000 0.945 30 E CA -1.661 54.665 56.400 -0.124 0.000 0.774 30 E CB 1.722 31.377 29.700 -0.075 0.000 1.296 30 E HN 0.080 nan 8.360 nan 0.000 0.414 31 P HA -0.099 nan 4.420 nan 0.000 0.222 31 P C 1.199 178.386 177.300 -0.189 0.000 1.153 31 P CA 0.855 63.623 63.100 -0.552 0.000 0.798 31 P CB 0.837 32.034 31.700 -0.838 0.000 0.796 32 E N 0.852 120.986 120.200 -0.109 0.000 2.028 32 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 32 E C 2.139 178.738 176.600 -0.001 0.000 0.984 32 E CA 1.052 57.433 56.400 -0.031 0.000 0.800 32 E CB -0.142 29.540 29.700 -0.031 0.000 0.758 32 E HN 0.335 nan 8.360 nan 0.000 0.448 33 E N -0.423 119.769 120.200 -0.013 0.000 2.268 33 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 33 E C 1.723 178.339 176.600 0.026 0.000 0.995 33 E CA 1.392 57.795 56.400 0.005 0.000 0.836 33 E CB -0.059 29.636 29.700 -0.008 0.000 0.763 33 E HN 0.068 nan 8.360 nan 0.000 0.491 34 T N 1.657 116.231 114.554 0.034 0.000 2.737 34 T HA -0.037 4.313 4.350 -0.000 0.000 0.265 34 T C 1.844 176.607 174.700 0.104 0.000 1.038 34 T CA 1.182 63.325 62.100 0.072 0.000 1.144 34 T CB -0.167 68.765 68.868 0.106 0.000 0.866 34 T HN 0.137 nan 8.240 nan 0.000 0.434 35 L N 0.331 121.628 121.223 0.124 0.000 2.093 35 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 35 L C 2.999 179.925 176.870 0.094 0.000 1.085 35 L CA 1.010 55.923 54.840 0.123 0.000 0.755 35 L CB -0.496 41.643 42.059 0.134 0.000 0.904 35 L HN 0.062 nan 8.230 nan 0.000 0.435 36 R N -0.084 120.459 120.500 0.072 0.000 2.081 36 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 36 R C 2.185 178.527 176.300 0.071 0.000 1.131 36 R CA 1.541 57.676 56.100 0.058 0.000 0.960 36 R CB -0.549 29.776 30.300 0.041 0.000 0.856 36 R HN 0.431 nan 8.270 nan 0.000 0.436 37 M N 0.534 120.184 119.600 0.084 0.000 2.086 37 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 37 M C 1.979 178.361 176.300 0.137 0.000 1.067 37 M CA 1.624 56.991 55.300 0.112 0.000 1.116 37 M CB -0.070 32.600 32.600 0.116 0.000 1.348 37 M HN 0.050 nan 8.290 nan 0.000 0.407 38 L N 0.141 121.450 121.223 0.144 0.000 2.083 38 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 38 L C 2.208 179.215 176.870 0.230 0.000 1.083 38 L CA 1.414 56.388 54.840 0.224 0.000 0.752 38 L CB -0.602 41.578 42.059 0.203 0.000 0.899 38 L HN 0.359 nan 8.230 nan 0.000 0.433 39 E N -0.172 120.099 120.200 0.117 0.000 2.150 39 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 39 E C 1.380 177.991 176.600 0.018 0.000 0.985 39 E CA 1.063 57.488 56.400 0.042 0.000 0.814 39 E CB 0.054 29.774 29.700 0.034 0.000 0.752 39 E HN 0.456 nan 8.360 nan 0.000 0.466 40 D N -0.035 120.393 120.400 0.047 0.000 2.347 40 D HA -0.014 4.626 4.640 -0.000 0.000 0.213 40 D C 0.783 177.100 176.300 0.028 0.000 0.985 40 D CA 0.482 54.501 54.000 0.032 0.000 0.879 40 D CB 0.064 40.892 40.800 0.047 0.000 0.919 40 D HN 0.107 nan 8.370 nan 0.000 0.526 41 N N 0.592 119.331 118.700 0.064 0.000 2.204 41 N HA -0.001 4.739 4.740 -0.000 0.000 0.219 41 N C 1.867 177.403 175.510 0.043 0.000 1.151 41 N CA 0.079 53.176 53.050 0.080 0.000 0.867 41 N CB 1.599 40.166 38.487 0.134 0.000 1.043 41 N HN 0.089 nan 8.380 nan 0.000 0.516 42 V N -1.502 118.321 119.914 -0.152 0.000 2.407 42 V HA -0.119 4.000 4.120 -0.000 0.000 0.248 42 V C 2.167 178.101 176.094 -0.267 0.000 1.055 42 V CA 1.141 63.169 62.300 -0.453 0.000 1.049 42 V CB -0.436 31.094 31.823 -0.487 0.000 0.662 42 V HN 0.127 nan 8.190 nan 0.000 0.455 43 M N 0.028 119.549 119.600 -0.131 0.000 2.319 43 M HA 0.118 4.598 4.480 -0.000 0.000 0.265 43 M C 1.204 177.479 176.300 -0.042 0.000 1.068 43 M CA 0.739 55.992 55.300 -0.078 0.000 1.118 43 M CB -0.782 31.786 32.600 -0.053 0.000 1.395 43 M HN 0.390 nan 8.290 nan 0.000 0.435 44 R N 0.854 121.338 120.500 -0.027 0.000 2.590 44 R HA 0.033 4.373 4.340 -0.000 0.000 0.274 44 R C -1.428 174.891 176.300 0.031 0.000 1.061 44 R CA -1.111 54.988 56.100 -0.001 0.000 1.081 44 R CB -0.248 30.048 30.300 -0.006 0.000 0.984 44 R HN -0.011 nan 8.270 nan 0.000 0.448 45 P HA -0.051 nan 4.420 nan 0.000 0.221 45 P C 0.857 178.210 177.300 0.088 0.000 1.150 45 P CA 0.880 64.016 63.100 0.060 0.000 0.800 45 P CB 0.268 31.991 31.700 0.037 0.000 0.787 46 G N -1.612 107.221 108.800 0.054 0.000 3.327 46 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.240 46 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.240 46 G C 0.953 175.875 174.900 0.037 0.000 1.222 46 G CA -0.278 44.848 45.100 0.044 0.000 0.871 46 G HN 0.155 nan 8.290 nan 0.000 0.525 47 Y N 0.679 120.940 120.300 -0.065 0.000 2.128 47 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 47 Y C 2.110 177.900 175.900 -0.183 0.000 1.154 47 Y CA 1.523 59.523 58.100 -0.166 0.000 1.149 47 Y CB -0.103 38.184 38.460 -0.289 0.000 0.976 47 Y HN 0.292 nan 8.280 nan 0.000 0.505 48 Y N 0.547 120.804 120.300 -0.072 0.000 2.497 48 Y HA -0.177 4.373 4.550 -0.000 0.000 0.292 48 Y C 2.489 178.312 175.900 -0.129 0.000 1.137 48 Y CA 1.518 59.539 58.100 -0.132 0.000 1.285 48 Y CB -0.482 37.989 38.460 0.019 0.000 0.991 48 Y HN 0.298 nan 8.280 nan 0.000 0.556 49 Q N -0.914 118.899 119.800 0.022 0.000 2.137 49 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 49 Q C 2.093 178.072 176.000 -0.035 0.000 0.960 49 Q CA 1.045 56.853 55.803 0.008 0.000 0.847 49 Q CB -0.192 28.558 28.738 0.020 0.000 0.915 49 Q HN 0.432 nan 8.270 nan 0.000 0.448 50 L N 0.303 121.464 121.223 -0.103 0.000 2.131 50 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 50 L C 1.963 178.732 176.870 -0.168 0.000 1.087 50 L CA 1.158 55.944 54.840 -0.091 0.000 0.767 50 L CB -0.350 41.659 42.059 -0.082 0.000 0.917 50 L HN 0.173 nan 8.230 nan 0.000 0.441 51 L N -0.621 120.387 121.223 -0.357 0.000 2.083 51 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 51 L C 2.544 179.345 176.870 -0.115 0.000 1.083 51 L CA 1.864 56.514 54.840 -0.316 0.000 0.752 51 L CB -0.553 41.213 42.059 -0.489 0.000 0.899 51 L HN 0.493 nan 8.230 nan 0.000 0.433 52 Q N -1.131 118.631 119.800 -0.063 0.000 2.046 52 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 52 Q C 2.161 178.153 176.000 -0.014 0.000 0.975 52 Q CA 1.547 57.341 55.803 -0.016 0.000 0.836 52 Q CB -0.166 28.576 28.738 0.007 0.000 0.896 52 Q HN 0.644 nan 8.270 nan 0.000 0.428 53 A N -0.202 122.612 122.820 -0.011 0.000 1.930 53 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 53 A C 2.182 179.768 177.584 0.003 0.000 1.175 53 A CA 1.645 53.684 52.037 0.004 0.000 0.627 53 A CB -0.407 18.606 19.000 0.022 0.000 0.815 53 A HN 0.378 nan 8.150 nan 0.000 0.443 54 S N -0.320 115.378 115.700 -0.003 0.000 2.406 54 S HA 0.052 4.522 4.470 -0.000 0.000 0.228 54 S C 1.210 175.824 174.600 0.024 0.000 1.020 54 S CA 0.870 59.077 58.200 0.012 0.000 0.965 54 S CB -0.234 62.974 63.200 0.013 0.000 0.798 54 S HN 0.470 nan 8.310 nan 0.000 0.488 55 L N 1.781 123.003 121.223 -0.002 0.000 2.728 55 L HA 0.229 4.569 4.340 -0.000 0.000 0.235 55 L C -0.271 176.596 176.870 -0.005 0.000 1.197 55 L CA 0.026 54.858 54.840 -0.013 0.000 0.992 55 L CB -0.100 41.924 42.059 -0.058 0.000 1.263 55 L HN 0.059 nan 8.230 nan 0.000 0.484 56 T N -1.368 113.190 114.554 0.007 0.000 2.779 56 T HA 0.253 4.603 4.350 -0.000 0.000 0.280 56 T C -0.016 174.694 174.700 0.015 0.000 0.987 56 T CA -0.380 61.724 62.100 0.008 0.000 0.966 56 T CB 2.597 71.468 68.868 0.005 0.000 0.933 56 T HN 0.222 nan 8.240 nan 0.000 0.442 57 c N 2.943 121.553 118.600 0.016 0.000 3.226 57 c HA 0.622 5.192 4.570 -0.000 0.000 0.173 57 c C 0.408 174.506 174.090 0.013 0.000 2.588 57 c CA 0.176 56.516 56.329 0.019 0.000 1.088 57 c CB 0.222 42.750 42.510 0.031 0.000 1.236 57 c HN 0.817 nan 8.230 nan 0.000 0.720 58 S N 0.000 115.707 115.700 0.012 0.000 2.498 58 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 58 S CA 0.000 58.205 58.200 0.009 0.000 1.107 58 S CB 0.000 63.206 63.200 0.009 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517