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 2elx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYVC ALCLKKFVSS IRLRSHIREV HGAAQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.268 115.431 115.700 -0.002 0.000 2.578 2 S HA 0.268 4.736 4.470 -0.004 0.000 0.301 2 S C -0.678 173.919 174.600 -0.006 0.000 1.091 2 S CA -0.680 57.517 58.200 -0.004 0.000 1.032 2 S CB 1.876 65.074 63.200 -0.004 0.000 1.064 2 S HN -0.128 8.181 8.310 -0.002 0.000 0.508 3 S N 2.048 117.743 115.700 -0.008 0.000 2.607 3 S HA 0.207 4.669 4.470 -0.012 0.000 0.303 3 S C -0.219 174.372 174.600 -0.015 0.000 1.086 3 S CA 0.031 58.224 58.200 -0.012 0.000 0.995 3 S CB 0.496 63.689 63.200 -0.012 0.000 1.084 3 S HN 0.026 8.331 8.310 -0.008 0.000 0.507 4 G N 3.459 112.246 108.800 -0.022 0.000 3.768 4 G HA2 -0.146 3.800 3.960 -0.023 0.000 0.109 4 G HA3 -0.146 3.801 3.960 -0.021 0.000 0.109 4 G C -1.215 173.662 174.900 -0.037 0.000 1.126 4 G CA 0.139 45.224 45.100 -0.025 0.000 1.143 4 G HN 0.330 8.605 8.290 -0.025 0.000 0.407 5 S N 2.068 117.745 115.700 -0.038 0.000 2.784 5 S HA -0.078 4.361 4.470 -0.051 0.000 0.322 5 S C 0.081 174.626 174.600 -0.090 0.000 1.234 5 S CA 0.349 58.516 58.200 -0.055 0.000 1.064 5 S CB 0.888 64.062 63.200 -0.043 0.000 0.787 5 S HN -0.197 8.096 8.310 -0.028 0.000 0.506 6 S N 5.478 121.108 115.700 -0.117 0.000 2.655 6 S HA 0.120 4.492 4.470 -0.164 0.000 0.231 6 S C 1.141 175.547 174.600 -0.323 0.000 1.044 6 S CA 0.458 58.556 58.200 -0.171 0.000 0.910 6 S CB 0.451 63.581 63.200 -0.116 0.000 0.833 6 S HN 0.390 8.642 8.310 -0.096 0.000 0.581 7 G N 1.046 109.694 108.800 -0.252 0.000 2.647 7 G HA2 -0.060 3.655 3.960 -0.409 0.000 0.271 7 G HA3 -0.060 3.824 3.960 -0.127 0.000 0.271 7 G C -1.123 173.529 174.900 -0.413 0.000 1.300 7 G CA -0.036 44.878 45.100 -0.309 0.000 0.997 7 G HN -0.504 7.694 8.290 -0.153 0.000 0.533 8 Y N -2.691 117.650 120.300 0.068 0.000 2.446 8 Y HA 0.188 4.765 4.550 0.045 0.000 0.338 8 Y C -1.255 174.724 175.900 0.131 0.000 1.055 8 Y CA -0.296 57.846 58.100 0.069 0.000 1.101 8 Y CB 2.778 41.260 38.460 0.037 0.000 1.221 8 Y HN -0.365 7.984 8.280 0.115 0.000 0.460 9 V N 0.191 120.260 119.914 0.258 0.000 2.789 9 V HA 0.304 4.812 4.120 0.348 -0.179 0.311 9 V C -0.321 175.888 176.094 0.190 0.000 1.073 9 V CA -1.949 60.494 62.300 0.238 0.000 0.921 9 V CB 3.555 35.461 31.823 0.138 0.000 1.009 9 V HN -0.100 8.230 8.190 0.234 0.000 0.426 10 C N 4.971 124.416 119.300 0.242 0.000 2.703 10 C HA -0.040 4.468 4.460 0.080 0.000 0.411 10 C C 0.617 175.672 174.990 0.107 0.000 1.290 10 C CA 0.942 60.063 59.018 0.172 0.000 2.054 10 C CB 1.252 29.188 27.740 0.327 0.000 2.732 10 C HN 0.676 9.056 8.230 0.372 0.074 0.650 11 A N 6.210 129.058 122.820 0.046 0.000 2.220 11 A HA 0.125 4.462 4.320 0.028 0.000 0.211 11 A C -0.390 177.177 177.584 -0.028 0.000 1.176 11 A CA 1.924 53.966 52.037 0.008 0.000 0.834 11 A CB -0.042 18.950 19.000 -0.013 0.000 0.868 11 A HN 0.647 8.815 8.150 0.030 0.000 0.488 12 L N -2.222 118.958 121.223 -0.071 0.000 2.488 12 L HA 0.159 4.434 4.340 -0.107 0.000 0.186 12 L C 1.136 178.025 176.870 0.031 0.000 1.124 12 L CA 1.384 56.133 54.840 -0.152 0.000 0.838 12 L CB 0.189 41.864 42.059 -0.641 0.000 1.107 12 L HN -0.380 7.781 8.230 -0.034 0.048 0.494 13 C N -3.698 115.732 119.300 0.215 0.000 2.539 13 C HA 0.024 4.620 4.460 0.227 0.000 0.268 13 C C 0.134 175.235 174.990 0.185 0.000 1.395 13 C CA -0.367 58.825 59.018 0.289 0.000 1.757 13 C CB 0.099 28.117 27.740 0.463 0.000 1.851 13 C HN -0.120 8.288 8.230 0.298 0.000 0.545 14 L N -1.072 120.249 121.223 0.164 0.000 3.634 14 L HA -0.349 4.318 4.340 0.116 -0.257 0.423 14 L C -1.197 175.739 176.870 0.111 0.000 1.253 14 L CA 0.512 55.423 54.840 0.118 0.000 0.885 14 L CB -2.675 39.428 42.059 0.074 0.000 1.789 14 L HN -0.392 7.888 8.230 0.171 0.052 0.904 15 K N -0.504 119.993 120.400 0.161 0.000 2.206 15 K HA 0.067 4.376 4.320 -0.018 0.000 0.264 15 K C -0.810 175.824 176.600 0.057 0.000 0.967 15 K CA -1.046 55.259 56.287 0.031 0.000 0.844 15 K CB 1.973 34.416 32.500 -0.096 0.000 1.099 15 K HN -0.799 7.605 8.250 0.256 0.000 0.441 16 K N 4.896 125.249 120.400 -0.079 0.000 2.202 16 K HA 0.298 4.912 4.320 0.202 -0.173 0.264 16 K C -0.748 175.730 176.600 -0.203 0.000 1.010 16 K CA 0.848 57.141 56.287 0.010 0.000 0.940 16 K CB 0.882 33.369 32.500 -0.022 0.000 0.983 16 K HN 0.319 8.500 8.250 -0.115 0.000 0.475 17 F N 2.263 122.216 119.950 0.007 0.000 2.664 17 F HA 0.276 4.793 4.527 -0.017 0.000 0.329 17 F C 0.245 176.079 175.800 0.057 0.000 1.090 17 F CA -0.960 57.048 58.000 0.013 0.000 0.978 17 F CB 1.825 40.829 39.000 0.006 0.000 1.378 17 F HN 0.505 9.025 8.300 0.367 0.000 0.495 18 V N 0.157 120.220 119.914 0.249 0.000 2.407 18 V HA -0.092 4.099 4.120 0.118 0.000 0.245 18 V C -0.569 175.660 176.094 0.226 0.000 1.041 18 V CA 1.718 64.119 62.300 0.168 0.000 1.040 18 V CB 0.477 32.368 31.823 0.114 0.000 0.671 18 V HN 0.175 8.529 8.190 0.274 0.000 0.455 19 S N -3.412 112.442 115.700 0.257 0.000 2.720 19 S HA 0.345 5.066 4.470 0.419 0.000 0.287 19 S C 0.200 174.840 174.600 0.066 0.000 1.168 19 S CA -0.950 57.396 58.200 0.243 0.000 0.832 19 S CB 2.228 65.500 63.200 0.119 0.000 1.166 19 S HN -0.671 7.791 8.310 0.254 0.000 0.493 20 S N 2.064 117.584 115.700 -0.301 0.000 2.338 20 S HA -0.198 3.809 4.470 -0.771 0.000 0.218 20 S C 1.803 176.221 174.600 -0.304 0.000 1.032 20 S CA 3.161 60.991 58.200 -0.616 0.000 0.999 20 S CB -0.425 62.301 63.200 -0.791 0.000 0.905 20 S HN 0.397 8.576 8.310 -0.218 0.000 0.439 21 I N 1.803 122.259 120.570 -0.190 0.000 2.113 21 I HA -0.464 3.629 4.170 -0.129 0.000 0.242 21 I C 1.536 177.593 176.117 -0.099 0.000 1.064 21 I CA 3.802 65.030 61.300 -0.119 0.000 1.320 21 I CB -0.858 37.104 38.000 -0.063 0.000 1.028 21 I HN 0.212 8.317 8.210 -0.176 0.000 0.406 22 R N -2.925 117.547 120.500 -0.047 0.000 2.154 22 R HA -0.334 4.035 4.340 0.048 0.000 0.248 22 R C 2.412 178.637 176.300 -0.126 0.000 1.155 22 R CA 2.577 58.691 56.100 0.024 0.000 0.979 22 R CB -0.933 29.457 30.300 0.150 0.000 0.869 22 R HN 0.127 8.382 8.270 -0.026 0.000 0.452 23 L N -0.822 120.149 121.223 -0.421 0.000 2.162 23 L HA -0.031 3.041 4.340 -2.114 0.000 0.205 23 L C 1.288 177.879 176.870 -0.464 0.000 1.086 23 L CA 1.968 56.179 54.840 -1.048 0.000 0.778 23 L CB -0.197 41.285 42.059 -0.962 0.000 0.928 23 L HN -0.069 7.846 8.230 -0.282 0.146 0.446 24 R N -0.410 119.930 120.500 -0.265 0.000 2.088 24 R HA -0.466 3.795 4.340 -0.132 0.000 0.232 24 R C 2.921 179.178 176.300 -0.071 0.000 1.136 24 R CA 4.058 60.072 56.100 -0.143 0.000 0.926 24 R CB -0.286 29.940 30.300 -0.124 0.000 0.837 24 R HN 0.494 8.410 8.270 -0.270 0.192 0.429 25 S N -1.114 114.555 115.700 -0.052 0.000 2.383 25 S HA -0.291 4.166 4.470 -0.021 0.000 0.229 25 S C 2.002 176.610 174.600 0.013 0.000 1.030 25 S CA 3.940 62.132 58.200 -0.013 0.000 1.002 25 S CB -0.117 63.083 63.200 0.002 0.000 0.829 25 S HN -0.124 8.145 8.310 -0.068 0.000 0.467 26 H N 2.374 121.401 119.070 -0.071 0.000 2.390 26 H HA -0.229 4.550 4.556 0.037 -0.201 0.298 26 H C 1.681 177.009 175.328 -0.000 0.000 1.106 26 H CA 3.029 59.072 56.048 -0.009 0.000 1.297 26 H CB -0.192 29.578 29.762 0.014 0.000 1.375 26 H HN -0.568 7.661 8.280 0.056 0.084 0.509 27 I N -2.617 117.958 120.570 0.009 0.000 2.928 27 I HA -0.210 4.048 4.170 0.147 0.000 0.266 27 I C 0.906 177.027 176.117 0.008 0.000 1.234 27 I CA 2.286 63.637 61.300 0.085 0.000 1.483 27 I CB -0.414 37.677 38.000 0.153 0.000 1.097 27 I HN -0.260 7.864 8.210 0.070 0.128 0.455 28 R N -1.838 118.641 120.500 -0.035 0.000 2.223 28 R HA -0.031 4.302 4.340 -0.012 0.000 0.198 28 R C 2.352 178.620 176.300 -0.054 0.000 0.984 28 R CA 1.684 57.766 56.100 -0.030 0.000 1.018 28 R CB -0.566 29.721 30.300 -0.022 0.000 0.945 28 R HN 0.400 8.441 8.270 -0.037 0.207 0.479 29 E N -0.930 119.211 120.200 -0.098 0.000 2.256 29 E HA 0.055 4.364 4.350 -0.068 0.000 0.198 29 E C 1.678 178.176 176.600 -0.171 0.000 0.908 29 E CA 1.584 57.923 56.400 -0.102 0.000 0.915 29 E CB 0.563 30.221 29.700 -0.070 0.000 0.890 29 E HN -0.221 7.956 8.360 -0.123 0.109 0.484 30 V N -0.288 119.422 119.914 -0.340 0.000 2.500 30 V HA -0.253 3.681 4.120 -0.309 0.000 0.243 30 V C 0.998 176.815 176.094 -0.463 0.000 1.039 30 V CA 2.874 64.882 62.300 -0.487 0.000 1.053 30 V CB 0.569 31.849 31.823 -0.905 0.000 0.695 30 V HN 0.294 8.127 8.190 -0.406 0.114 0.463 31 H N -3.321 115.642 119.070 -0.178 0.000 2.639 31 H HA 0.142 4.661 4.556 -0.062 0.000 0.267 31 H C 0.344 175.635 175.328 -0.062 0.000 0.958 31 H CA -0.066 55.930 56.048 -0.088 0.000 1.221 31 H CB 1.141 30.867 29.762 -0.061 0.000 1.446 31 H HN -0.876 7.110 8.280 -0.332 0.095 0.512 32 G N -0.750 108.061 108.800 0.019 0.000 2.290 32 G HA2 -0.345 3.727 3.960 -0.010 0.000 0.270 32 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.270 32 G C -0.431 174.482 174.900 0.022 0.000 0.891 32 G CA 0.512 45.615 45.100 0.006 0.000 1.321 32 G HN 0.069 8.210 8.290 -0.037 0.127 0.425 33 A N -0.132 122.702 122.820 0.024 0.000 2.359 33 A HA 0.098 4.426 4.320 0.013 0.000 0.240 33 A C -0.322 177.263 177.584 0.000 0.000 1.306 33 A CA 0.572 52.616 52.037 0.012 0.000 0.898 33 A CB -0.388 18.616 19.000 0.007 0.000 0.956 33 A HN -0.467 7.697 8.150 0.024 0.000 0.497 34 A N -1.254 121.565 122.820 -0.001 0.000 2.460 34 A HA 0.040 4.356 4.320 -0.007 0.000 0.258 34 A C 0.291 177.872 177.584 -0.004 0.000 1.300 34 A CA -0.494 51.540 52.037 -0.005 0.000 0.913 34 A CB -0.396 18.600 19.000 -0.008 0.000 1.031 34 A HN 0.132 8.167 8.150 0.000 0.115 0.512 35 Q N 0.000 119.799 119.800 -0.002 0.000 0.000 35 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 35 Q CA 0.000 55.802 55.803 -0.002 0.000 0.000 35 Q CB 0.000 28.738 28.738 0.000 0.000 0.000 35 Q HN 0.000 8.184 8.270 -0.000 0.085 0.000