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 2eos_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGEK PYPCEICGTR FRHLQTLKSH LRIHTGSGPS SG 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 1.597 117.291 115.700 -0.009 0.000 2.652 2 S HA 0.273 4.739 4.470 -0.008 0.000 0.270 2 S C -0.911 173.683 174.600 -0.011 0.000 1.243 2 S CA -0.736 57.458 58.200 -0.010 0.000 0.999 2 S CB 0.854 64.046 63.200 -0.012 0.000 0.973 2 S HN -0.056 8.248 8.310 -0.010 0.000 0.544 3 S N 1.218 116.911 115.700 -0.011 0.000 2.472 3 S HA 0.264 4.727 4.470 -0.011 0.000 0.303 3 S C -0.084 174.505 174.600 -0.018 0.000 1.099 3 S CA -0.388 57.806 58.200 -0.011 0.000 1.077 3 S CB 0.563 63.760 63.200 -0.004 0.000 1.031 3 S HN 0.231 8.535 8.310 -0.010 0.000 0.487 4 G N 2.326 111.111 108.800 -0.025 0.000 2.356 4 G HA2 -0.176 3.760 3.960 -0.040 0.000 0.266 4 G HA3 -0.176 3.757 3.960 -0.045 0.000 0.266 4 G C -1.921 172.936 174.900 -0.072 0.000 1.312 4 G CA -0.442 44.631 45.100 -0.045 0.000 0.922 4 G HN -0.031 8.246 8.290 -0.021 0.000 0.480 5 S N -0.609 115.024 115.700 -0.111 0.000 2.553 5 S HA 0.001 4.569 4.470 -0.218 -0.228 0.271 5 S C 0.093 174.633 174.600 -0.100 0.000 1.362 5 S CA 0.582 58.689 58.200 -0.155 0.000 1.010 5 S CB 0.840 63.938 63.200 -0.170 0.000 0.865 5 S HN -0.084 8.163 8.310 -0.105 0.000 0.543 6 S N 1.293 116.934 115.700 -0.100 0.000 2.748 6 S HA 0.113 4.553 4.470 -0.050 0.000 0.241 6 S C -0.883 173.685 174.600 -0.054 0.000 1.064 6 S CA 0.538 58.702 58.200 -0.061 0.000 0.892 6 S CB 0.935 64.107 63.200 -0.045 0.000 0.810 6 S HN 0.150 8.380 8.310 -0.134 0.000 0.555 7 G N 0.742 109.505 108.800 -0.061 0.000 2.742 7 G HA2 -0.227 3.702 3.960 -0.051 0.000 0.257 7 G HA3 -0.227 3.709 3.960 -0.041 0.000 0.257 7 G C -0.460 174.422 174.900 -0.029 0.000 1.143 7 G CA 0.199 45.272 45.100 -0.046 0.000 1.064 7 G HN 0.053 8.296 8.290 -0.079 0.000 0.529 8 G N 0.668 109.453 108.800 -0.025 0.000 3.594 8 G HA2 -0.150 3.805 3.960 -0.010 0.000 0.107 8 G HA3 -0.150 3.803 3.960 -0.013 0.000 0.107 8 G C -1.512 173.386 174.900 -0.004 0.000 1.307 8 G CA 0.412 45.505 45.100 -0.013 0.000 1.089 8 G HN 0.071 8.343 8.290 -0.030 0.000 0.364 9 E N 1.723 121.921 120.200 -0.003 0.000 2.260 9 E HA 0.220 4.581 4.350 0.018 0.000 0.266 9 E C -1.270 175.339 176.600 0.015 0.000 0.887 9 E CA -0.540 55.865 56.400 0.008 0.000 0.777 9 E CB 1.142 30.842 29.700 0.000 0.000 1.205 9 E HN 0.014 8.368 8.360 -0.010 0.000 0.414 10 K N 1.223 121.654 120.400 0.051 0.000 3.239 10 K HA -0.203 4.402 4.320 0.167 -0.185 0.270 10 K C -1.696 174.956 176.600 0.087 0.000 1.083 10 K CA 0.414 56.757 56.287 0.095 0.000 0.782 10 K CB -1.946 30.570 32.500 0.027 0.000 1.290 10 K HN 0.432 8.719 8.250 0.061 0.000 0.474 11 P HA -0.051 4.308 4.420 -0.102 0.000 0.239 11 P C -1.523 175.614 177.300 -0.272 0.000 1.184 11 P CA 0.863 63.888 63.100 -0.125 0.000 0.760 11 P CB 0.307 31.875 31.700 -0.221 0.000 0.884 12 Y N -0.229 120.097 120.300 0.043 0.000 2.842 12 Y HA 0.322 4.900 4.550 0.047 0.000 0.334 12 Y C -2.327 173.643 175.900 0.117 0.000 1.019 12 Y CA -3.115 55.026 58.100 0.069 0.000 1.258 12 Y CB 0.462 38.967 38.460 0.075 0.000 1.106 12 Y HN -0.802 7.551 8.280 0.311 0.114 0.545 13 P HA 0.002 4.523 4.420 0.169 0.000 0.271 13 P C -0.708 176.709 177.300 0.194 0.000 1.216 13 P CA -0.637 62.557 63.100 0.157 0.000 0.776 13 P CB 0.152 31.898 31.700 0.077 0.000 0.881 14 C N 4.071 123.517 119.300 0.244 0.000 2.745 14 C HA -0.084 4.532 4.460 0.261 0.000 0.387 14 C C 1.162 176.238 174.990 0.142 0.000 1.312 14 C CA 0.039 59.215 59.018 0.262 0.000 2.204 14 C CB 1.275 29.272 27.740 0.427 0.000 2.686 14 C HN 0.137 8.323 8.230 0.252 0.195 0.705 15 E N 4.126 124.381 120.200 0.091 0.000 2.201 15 E HA -0.010 4.359 4.350 0.031 0.000 0.193 15 E C 0.194 176.762 176.600 -0.052 0.000 0.957 15 E CA 1.971 58.383 56.400 0.021 0.000 0.858 15 E CB 0.283 29.989 29.700 0.011 0.000 0.816 15 E HN 0.339 8.766 8.360 0.111 0.000 0.475 16 I N 1.090 121.563 120.570 -0.161 0.000 2.086 16 I HA -0.308 3.702 4.170 -0.267 0.000 0.233 16 I C 1.594 177.555 176.117 -0.260 0.000 1.060 16 I CA 2.554 63.618 61.300 -0.393 0.000 1.326 16 I CB 0.270 37.554 38.000 -1.194 0.000 1.067 16 I HN -0.210 7.928 8.210 -0.119 0.000 0.398 17 C N -3.642 115.549 119.300 -0.182 0.000 2.541 17 C HA 0.195 4.666 4.460 0.018 0.000 0.284 17 C C 0.893 175.940 174.990 0.095 0.000 1.341 17 C CA 0.083 59.137 59.018 0.060 0.000 1.732 17 C CB 1.552 29.462 27.740 0.283 0.000 2.126 17 C HN 0.093 8.183 8.230 -0.233 0.000 0.505 18 G N 0.520 109.413 108.800 0.155 0.000 2.705 18 G HA2 -0.214 4.034 3.960 0.109 0.000 0.193 18 G HA3 -0.214 3.796 3.960 0.083 0.000 0.193 18 G C -0.559 174.427 174.900 0.143 0.000 1.015 18 G CA -0.378 44.795 45.100 0.122 0.000 0.743 18 G HN -0.142 8.293 8.290 0.242 0.000 0.476 19 T N 5.174 119.823 114.554 0.158 0.000 2.709 19 T HA -0.372 3.960 4.350 -0.030 0.000 0.269 19 T C -0.456 174.287 174.700 0.071 0.000 1.008 19 T CA 2.123 64.242 62.100 0.032 0.000 1.194 19 T CB 0.377 69.202 68.868 -0.072 0.000 0.986 19 T HN -0.609 7.755 8.240 0.207 0.000 0.508 20 R N 4.600 125.087 120.500 -0.022 0.000 2.652 20 R HA 0.062 4.729 4.340 0.285 -0.157 0.271 20 R C -0.671 175.582 176.300 -0.079 0.000 1.129 20 R CA 0.113 56.271 56.100 0.097 0.000 1.200 20 R CB 1.181 31.511 30.300 0.051 0.000 1.146 20 R HN -0.007 8.220 8.270 -0.071 0.000 0.581 21 F N -2.490 117.490 119.950 0.051 0.000 2.574 21 F HA 0.221 4.753 4.527 0.009 0.000 0.313 21 F C 1.090 176.945 175.800 0.093 0.000 1.130 21 F CA -1.060 56.965 58.000 0.042 0.000 0.936 21 F CB 2.993 42.009 39.000 0.026 0.000 1.219 21 F HN -0.303 8.232 8.300 0.391 0.000 0.445 22 R N 2.667 123.288 120.500 0.201 0.000 2.190 22 R HA -0.351 4.149 4.340 0.126 -0.084 0.255 22 R C -0.502 175.905 176.300 0.178 0.000 1.143 22 R CA 2.839 59.049 56.100 0.182 0.000 0.965 22 R CB -0.506 29.913 30.300 0.198 0.000 0.889 22 R HN 0.521 8.862 8.270 0.119 0.000 0.448 23 H N -4.556 114.577 119.070 0.106 0.000 2.710 23 H HA 0.176 4.686 4.556 -0.076 0.000 0.361 23 H C 0.315 175.502 175.328 -0.235 0.000 1.175 23 H CA -1.056 54.955 56.048 -0.062 0.000 1.206 23 H CB 3.402 33.127 29.762 -0.061 0.000 1.750 23 H HN -0.484 8.000 8.280 0.345 0.004 0.553 24 L N 2.455 123.333 121.223 -0.576 0.000 2.022 24 L HA -0.162 3.883 4.340 -0.492 0.000 0.204 24 L C 1.419 178.144 176.870 -0.243 0.000 1.076 24 L CA 3.109 57.568 54.840 -0.635 0.000 0.749 24 L CB -0.037 41.414 42.059 -1.013 0.000 0.903 24 L HN 0.377 8.206 8.230 -0.669 0.000 0.439 25 Q N -1.653 118.044 119.800 -0.172 0.000 2.250 25 Q HA -0.471 3.811 4.340 -0.097 0.000 0.215 25 Q C 2.304 178.242 176.000 -0.103 0.000 1.002 25 Q CA 2.825 58.567 55.803 -0.102 0.000 0.910 25 Q CB -1.240 27.457 28.738 -0.067 0.000 0.939 25 Q HN 0.487 8.644 8.270 -0.188 0.000 0.416 26 T N 1.121 115.621 114.554 -0.090 0.000 2.701 26 T HA -0.330 3.969 4.350 -0.084 0.000 0.263 26 T C 1.821 176.328 174.700 -0.322 0.000 1.040 26 T CA 3.434 65.469 62.100 -0.108 0.000 1.147 26 T CB -0.155 68.737 68.868 0.040 0.000 0.865 26 T HN -0.400 7.782 8.240 -0.052 0.027 0.426 27 L N 1.873 122.837 121.223 -0.432 0.000 2.021 27 L HA -0.340 3.011 4.340 -1.648 0.000 0.215 27 L C 1.865 178.541 176.870 -0.323 0.000 1.074 27 L CA 3.104 57.537 54.840 -0.679 0.000 0.760 27 L CB -0.536 41.377 42.059 -0.244 0.000 0.889 27 L HN -0.085 7.934 8.230 -0.231 0.072 0.433 28 K N -1.905 118.390 120.400 -0.176 0.000 2.127 28 K HA -0.401 3.878 4.320 -0.069 0.000 0.208 28 K C 2.574 179.110 176.600 -0.106 0.000 1.047 28 K CA 3.310 59.536 56.287 -0.102 0.000 0.927 28 K CB -0.496 31.959 32.500 -0.076 0.000 0.716 28 K HN -0.300 7.851 8.250 -0.166 0.000 0.450 29 S N -1.760 113.861 115.700 -0.131 0.000 2.461 29 S HA -0.070 4.354 4.470 -0.077 0.000 0.228 29 S C 1.437 175.976 174.600 -0.102 0.000 1.005 29 S CA 1.933 60.074 58.200 -0.099 0.000 0.942 29 S CB 0.190 63.344 63.200 -0.077 0.000 0.776 29 S HN -0.243 7.838 8.310 -0.162 0.131 0.514 30 H N 3.404 122.301 119.070 -0.289 0.000 2.524 30 H HA -0.120 4.346 4.556 -0.149 0.000 0.282 30 H C 0.748 176.014 175.328 -0.104 0.000 1.016 30 H CA 2.423 58.318 56.048 -0.255 0.000 1.270 30 H CB -0.166 29.214 29.762 -0.637 0.000 1.394 30 H HN 0.013 7.970 8.280 -0.239 0.179 0.568 31 L N -2.859 118.224 121.223 -0.233 0.000 2.478 31 L HA -0.026 4.287 4.340 -0.044 0.000 0.223 31 L C 1.042 177.845 176.870 -0.111 0.000 1.140 31 L CA 0.959 55.726 54.840 -0.122 0.000 0.842 31 L CB -1.267 40.777 42.059 -0.026 0.000 0.953 31 L HN -0.501 7.481 8.230 -0.141 0.164 0.452 32 R N -1.203 119.217 120.500 -0.133 0.000 2.081 32 R HA -0.262 4.043 4.340 -0.059 0.000 0.235 32 R C 1.927 178.163 176.300 -0.107 0.000 1.131 32 R CA 3.176 59.222 56.100 -0.090 0.000 0.960 32 R CB -0.230 30.028 30.300 -0.070 0.000 0.856 32 R HN -0.572 7.435 8.270 -0.145 0.176 0.436 33 I N -6.165 114.290 120.570 -0.193 0.000 2.493 33 I HA -0.218 3.883 4.170 -0.115 0.000 0.254 33 I C 0.994 176.990 176.117 -0.201 0.000 1.160 33 I CA 2.547 63.727 61.300 -0.200 0.000 1.445 33 I CB -0.304 37.550 38.000 -0.245 0.000 1.086 33 I HN -0.680 7.382 8.210 -0.248 0.000 0.433 34 H N -1.195 117.789 119.070 -0.143 0.000 2.307 34 H HA 0.002 4.513 4.556 -0.075 0.000 0.303 34 H C 0.471 175.761 175.328 -0.064 0.000 1.073 34 H CA 1.571 57.556 56.048 -0.104 0.000 1.338 34 H CB 0.712 30.392 29.762 -0.136 0.000 1.389 34 H HN -0.250 7.718 8.280 -0.286 0.141 0.503 35 T N -0.917 113.677 114.554 0.066 0.000 2.795 35 T HA 0.019 4.387 4.350 0.030 0.000 0.282 35 T C -1.203 173.498 174.700 0.002 0.000 0.980 35 T CA -0.121 61.995 62.100 0.026 0.000 1.012 35 T CB 0.267 69.143 68.868 0.014 0.000 0.936 35 T HN -0.419 7.854 8.240 0.055 0.000 0.457 36 G N 6.040 114.841 108.800 0.002 0.000 3.112 36 G HA2 -0.035 3.921 3.960 -0.006 0.000 0.234 36 G HA3 -0.035 3.918 3.960 -0.011 0.000 0.234 36 G C -1.231 173.667 174.900 -0.002 0.000 3.847 36 G CA -0.242 44.855 45.100 -0.005 0.000 0.449 36 G HN -0.017 8.277 8.290 0.007 0.000 0.332 37 S N 3.311 119.011 115.700 -0.000 0.000 2.415 37 S HA 0.221 4.692 4.470 0.001 0.000 0.313 37 S C 0.323 174.923 174.600 -0.001 0.000 1.067 37 S CA 0.111 58.312 58.200 0.001 0.000 1.099 37 S CB -0.445 62.756 63.200 0.002 0.000 0.991 37 S HN -0.092 8.218 8.310 -0.000 0.000 0.491 38 G N 6.449 115.248 108.800 -0.002 0.000 2.280 38 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.277 38 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.277 38 G C -2.855 172.043 174.900 -0.003 0.000 1.288 38 G CA -0.421 44.678 45.100 -0.002 0.000 1.075 38 G HN -0.602 7.687 8.290 -0.001 0.000 0.480 39 P HA 0.049 4.467 4.420 -0.004 0.000 0.230 39 P C -0.663 176.634 177.300 -0.005 0.000 1.158 39 P CA 0.401 63.498 63.100 -0.004 0.000 0.769 39 P CB 0.231 31.928 31.700 -0.003 0.000 0.807 40 S N -0.309 115.387 115.700 -0.006 0.000 2.499 40 S HA -0.034 4.432 4.470 -0.008 0.000 0.275 40 S C 0.004 174.598 174.600 -0.010 0.000 1.257 40 S CA 0.568 58.763 58.200 -0.008 0.000 1.050 40 S CB 0.080 63.275 63.200 -0.007 0.000 0.937 40 S HN -0.519 7.718 8.310 -0.005 0.070 0.490 41 S N 4.288 119.981 115.700 -0.012 0.000 3.812 41 S HA -0.331 4.129 4.470 -0.016 0.000 0.341 41 S C -0.511 174.080 174.600 -0.015 0.000 1.057 41 S CA 0.212 58.403 58.200 -0.016 0.000 1.015 41 S CB -0.532 62.655 63.200 -0.021 0.000 0.893 41 S HN 0.706 9.010 8.310 -0.011 0.000 0.476 42 G N 0.000 108.794 108.800 -0.011 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 42 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 42 G HN 0.000 8.284 8.290 -0.010 0.000 0.925