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 2eok_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKP YVCSDCGKAF TFKSQLIVHQ GIHTGVSGPS 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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 S N 0.224 115.909 115.700 -0.025 0.000 2.548 2 S HA 0.418 4.874 4.470 -0.023 0.000 0.276 2 S C -0.449 174.138 174.600 -0.022 0.000 1.129 2 S CA 0.173 58.358 58.200 -0.026 0.000 0.931 2 S CB 2.911 66.091 63.200 -0.033 0.000 1.068 2 S HN 0.090 8.385 8.310 -0.025 0.000 0.480 3 S N 2.205 117.893 115.700 -0.019 0.000 2.979 3 S HA 0.263 4.723 4.470 -0.017 0.000 0.243 3 S C 0.081 174.671 174.600 -0.017 0.000 1.036 3 S CA 0.344 58.534 58.200 -0.016 0.000 0.846 3 S CB 0.742 63.934 63.200 -0.013 0.000 0.806 3 S HN 0.411 8.709 8.310 -0.019 0.000 0.568 4 G N 1.436 110.226 108.800 -0.017 0.000 4.034 4 G HA2 0.074 4.023 3.960 -0.019 0.000 0.243 4 G HA3 0.074 4.026 3.960 -0.015 0.000 0.243 4 G C -0.933 173.958 174.900 -0.015 0.000 3.856 4 G CA 0.480 45.570 45.100 -0.016 0.000 0.558 4 G HN -0.281 7.999 8.290 -0.016 0.000 0.231 5 S N 0.190 115.880 115.700 -0.017 0.000 2.931 5 S HA 0.170 4.632 4.470 -0.012 0.000 0.251 5 S C 0.766 175.356 174.600 -0.016 0.000 1.078 5 S CA 0.527 58.718 58.200 -0.015 0.000 0.835 5 S CB 0.640 63.831 63.200 -0.014 0.000 0.798 5 S HN -0.088 8.210 8.310 -0.020 0.000 0.495 6 S N 0.062 115.749 115.700 -0.021 0.000 2.739 6 S HA 0.360 4.818 4.470 -0.020 0.000 0.306 6 S C 0.287 174.870 174.600 -0.028 0.000 1.115 6 S CA -1.154 57.032 58.200 -0.024 0.000 0.985 6 S CB 0.941 64.125 63.200 -0.028 0.000 1.133 6 S HN -0.453 7.843 8.310 -0.023 0.000 0.541 7 G N 0.137 108.919 108.800 -0.031 0.000 2.514 7 G HA2 0.105 4.047 3.960 -0.030 0.000 0.245 7 G HA3 0.105 4.045 3.960 -0.033 0.000 0.245 7 G C -1.008 173.866 174.900 -0.043 0.000 1.488 7 G CA -0.566 44.514 45.100 -0.034 0.000 1.063 7 G HN -0.094 8.178 8.290 -0.029 0.000 0.557 8 E N 0.069 120.241 120.200 -0.047 0.000 2.272 8 E HA 0.154 4.467 4.350 -0.061 0.000 0.269 8 E C -1.059 175.505 176.600 -0.060 0.000 0.877 8 E CA -0.530 55.837 56.400 -0.055 0.000 0.755 8 E CB 1.857 31.527 29.700 -0.050 0.000 1.192 8 E HN 0.001 8.335 8.360 -0.044 0.000 0.422 9 K N 6.115 126.476 120.400 -0.066 0.000 2.436 9 K HA 0.035 4.321 4.320 -0.056 0.000 0.275 9 K C -0.645 175.926 176.600 -0.048 0.000 0.999 9 K CA -0.558 55.699 56.287 -0.051 0.000 0.980 9 K CB -0.954 31.522 32.500 -0.040 0.000 0.919 9 K HN 0.310 8.514 8.250 -0.076 0.000 0.484 10 P HA -0.091 4.232 4.420 -0.163 0.000 0.214 10 P C -0.388 176.787 177.300 -0.209 0.000 1.162 10 P CA 1.207 64.177 63.100 -0.216 0.000 0.874 10 P CB 0.501 31.952 31.700 -0.414 0.000 0.784 11 Y N -1.841 118.483 120.300 0.039 0.000 2.425 11 Y HA -0.143 4.453 4.550 0.076 0.000 0.331 11 Y C -0.896 175.068 175.900 0.106 0.000 1.157 11 Y CA 0.777 58.931 58.100 0.090 0.000 1.372 11 Y CB 0.139 38.682 38.460 0.137 0.000 1.253 11 Y HN -0.587 7.717 8.280 0.041 0.000 0.536 12 V N 3.467 123.530 119.914 0.248 0.000 2.610 12 V HA 0.337 4.716 4.120 0.162 -0.162 0.298 12 V C -0.358 175.864 176.094 0.213 0.000 1.067 12 V CA -2.106 60.299 62.300 0.175 0.000 0.894 12 V CB 2.267 34.130 31.823 0.067 0.000 1.015 12 V HN -0.082 8.253 8.190 0.241 0.000 0.432 13 C N 6.960 126.439 119.300 0.299 0.000 2.745 13 C HA -0.116 4.542 4.460 0.329 0.000 0.402 13 C C 0.962 176.062 174.990 0.183 0.000 1.261 13 C CA 1.315 60.530 59.018 0.328 0.000 1.908 13 C CB 1.147 29.212 27.740 0.541 0.000 2.707 13 C HN 0.224 8.568 8.230 0.330 0.084 0.672 14 S N 2.657 118.436 115.700 0.132 0.000 2.545 14 S HA -0.037 4.466 4.470 0.055 0.000 0.232 14 S C 0.897 175.489 174.600 -0.012 0.000 1.070 14 S CA 1.951 60.182 58.200 0.053 0.000 0.923 14 S CB 0.288 63.510 63.200 0.037 0.000 0.806 14 S HN 0.312 8.713 8.310 0.151 0.000 0.506 15 D N 1.176 121.520 120.400 -0.093 0.000 2.088 15 D HA -0.162 4.335 4.640 -0.237 0.000 0.191 15 D C 1.233 177.403 176.300 -0.218 0.000 0.992 15 D CA 1.802 55.606 54.000 -0.326 0.000 0.831 15 D CB 0.759 40.965 40.800 -0.991 0.000 0.973 15 D HN 0.083 8.430 8.370 -0.038 0.000 0.447 16 C N -5.349 113.915 119.300 -0.060 0.000 2.513 16 C HA 0.340 4.833 4.460 0.056 0.000 0.292 16 C C 0.728 175.775 174.990 0.095 0.000 1.359 16 C CA 0.335 59.420 59.018 0.111 0.000 1.778 16 C CB 2.377 30.322 27.740 0.340 0.000 2.180 16 C HN -0.324 7.930 8.230 0.041 0.000 0.509 17 G N 0.676 109.550 108.800 0.123 0.000 2.145 17 G HA2 -0.334 3.893 3.960 0.072 0.000 0.145 17 G HA3 -0.334 3.651 3.960 0.042 0.000 0.145 17 G C -0.838 174.080 174.900 0.031 0.000 1.017 17 G CA -0.488 44.653 45.100 0.069 0.000 0.682 17 G HN -0.258 8.152 8.290 0.199 0.000 0.504 18 K N 0.234 120.656 120.400 0.036 0.000 2.132 18 K HA 0.086 4.299 4.320 -0.178 0.000 0.240 18 K C -1.450 174.988 176.600 -0.270 0.000 1.036 18 K CA -0.266 55.911 56.287 -0.184 0.000 0.888 18 K CB 1.316 33.597 32.500 -0.365 0.000 1.071 18 K HN -0.581 7.767 8.250 0.163 0.000 0.502 19 A N -1.250 121.238 122.820 -0.552 0.000 2.401 19 A HA 0.477 4.852 4.320 -0.155 -0.148 0.310 19 A C -1.276 175.826 177.584 -0.804 0.000 1.075 19 A CA -1.111 50.674 52.037 -0.419 0.000 0.746 19 A CB 2.662 21.525 19.000 -0.228 0.000 1.277 19 A HN -0.066 7.691 8.150 -0.656 0.000 0.425 20 F N 0.181 120.129 119.950 -0.003 0.000 2.581 20 F HA 0.226 4.709 4.527 -0.074 0.000 0.311 20 F C 0.318 176.114 175.800 -0.006 0.000 1.113 20 F CA -0.381 57.601 58.000 -0.029 0.000 0.935 20 F CB 3.833 42.814 39.000 -0.031 0.000 1.232 20 F HN 0.588 8.872 8.300 0.141 0.100 0.445 21 T N 3.458 117.989 114.554 -0.037 0.000 2.737 21 T HA -0.288 3.993 4.350 -0.116 0.000 0.265 21 T C -0.467 174.075 174.700 -0.264 0.000 1.038 21 T CA 3.857 65.774 62.100 -0.305 0.000 1.144 21 T CB 0.338 68.719 68.868 -0.813 0.000 0.866 21 T HN 0.252 8.454 8.240 -0.063 0.000 0.434 22 F N -2.180 117.829 119.950 0.100 0.000 2.422 22 F HA 0.241 4.754 4.527 -0.023 0.000 0.333 22 F C 0.218 175.727 175.800 -0.486 0.000 1.095 22 F CA -2.527 55.413 58.000 -0.100 0.000 1.038 22 F CB 0.984 39.950 39.000 -0.058 0.000 1.156 22 F HN -0.629 7.507 8.300 -0.272 0.000 0.483 23 K N 4.371 124.322 120.400 -0.748 0.000 1.991 23 K HA -0.441 2.996 4.320 -1.471 0.000 0.212 23 K C 1.300 177.673 176.600 -0.378 0.000 1.049 23 K CA 4.438 60.154 56.287 -0.953 0.000 0.932 23 K CB 0.125 32.231 32.500 -0.657 0.000 0.717 23 K HN 0.662 8.616 8.250 -0.493 0.000 0.441 24 S N -1.418 114.161 115.700 -0.203 0.000 2.390 24 S HA -0.430 3.962 4.470 -0.130 0.000 0.234 24 S C 2.009 176.511 174.600 -0.162 0.000 1.063 24 S CA 3.375 61.493 58.200 -0.138 0.000 1.108 24 S CB -1.224 61.918 63.200 -0.095 0.000 0.975 24 S HN 0.123 8.333 8.310 -0.167 0.000 0.442 25 Q N -0.269 119.452 119.800 -0.131 0.000 2.133 25 Q HA -0.258 4.008 4.340 -0.124 0.000 0.208 25 Q C 2.611 178.270 176.000 -0.569 0.000 0.991 25 Q CA 2.878 58.562 55.803 -0.198 0.000 0.867 25 Q CB -0.580 28.166 28.738 0.012 0.000 0.911 25 Q HN 0.299 8.547 8.270 -0.038 -0.001 0.417 26 L N 0.380 121.215 121.223 -0.647 0.000 2.005 26 L HA -0.252 3.220 4.340 -1.448 0.000 0.207 26 L C 1.596 178.286 176.870 -0.300 0.000 1.072 26 L CA 2.858 57.274 54.840 -0.708 0.000 0.744 26 L CB -0.305 41.585 42.059 -0.282 0.000 0.895 26 L HN -0.039 7.820 8.230 -0.441 0.106 0.433 27 I N -1.367 119.084 120.570 -0.198 0.000 2.181 27 I HA -0.587 3.540 4.170 -0.072 0.000 0.247 27 I C 2.304 178.356 176.117 -0.109 0.000 1.081 27 I CA 3.867 65.100 61.300 -0.112 0.000 1.340 27 I CB -0.429 37.515 38.000 -0.094 0.000 1.036 27 I HN -0.337 7.741 8.210 -0.221 0.000 0.417 28 V N -2.263 117.570 119.914 -0.136 0.000 2.488 28 V HA -0.425 3.645 4.120 -0.083 0.000 0.246 28 V C 1.751 177.783 176.094 -0.103 0.000 1.046 28 V CA 3.006 65.244 62.300 -0.104 0.000 1.053 28 V CB -0.725 31.044 31.823 -0.090 0.000 0.679 28 V HN -0.205 7.869 8.190 -0.174 0.012 0.458 29 H N 0.445 119.359 119.070 -0.259 0.000 2.293 29 H HA -0.377 4.100 4.556 -0.133 0.000 0.300 29 H C 2.571 177.845 175.328 -0.090 0.000 1.082 29 H CA 3.639 59.564 56.048 -0.206 0.000 1.308 29 H CB 0.175 29.689 29.762 -0.414 0.000 1.375 29 H HN -0.446 7.617 8.280 -0.208 0.091 0.495 30 Q N -2.068 117.574 119.800 -0.263 0.000 2.242 30 Q HA -0.438 3.836 4.340 -0.110 0.000 0.211 30 Q C 2.807 178.717 176.000 -0.150 0.000 0.992 30 Q CA 3.064 58.774 55.803 -0.154 0.000 0.889 30 Q CB -0.441 28.294 28.738 -0.005 0.000 0.913 30 Q HN 0.444 8.665 8.270 -0.082 0.000 0.422 31 G N -0.749 107.960 108.800 -0.151 0.000 2.446 31 G HA2 -0.301 3.621 3.960 -0.063 0.000 0.217 31 G HA3 -0.301 3.603 3.960 -0.093 0.000 0.217 31 G C 0.700 175.517 174.900 -0.139 0.000 1.168 31 G CA 1.722 46.758 45.100 -0.106 0.000 0.771 31 G HN -0.465 7.603 8.290 -0.146 0.134 0.551 32 I N -2.622 117.802 120.570 -0.243 0.000 2.479 32 I HA -0.452 3.624 4.170 -0.158 0.000 0.258 32 I C 0.006 175.955 176.117 -0.280 0.000 1.165 32 I CA 1.902 63.041 61.300 -0.268 0.000 1.422 32 I CB -0.660 37.136 38.000 -0.340 0.000 1.087 32 I HN -0.344 7.609 8.210 -0.276 0.091 0.441 33 H N 0.383 119.366 119.070 -0.145 0.000 2.813 33 H HA 0.157 4.675 4.556 -0.063 0.000 0.312 33 H C -0.298 174.996 175.328 -0.058 0.000 1.228 33 H CA -0.429 55.565 56.048 -0.090 0.000 1.154 33 H CB -0.966 28.737 29.762 -0.100 0.000 1.418 33 H HN -0.405 7.542 8.280 -0.253 0.180 0.525 34 T N -4.015 110.553 114.554 0.024 0.000 3.448 34 T HA 0.253 4.620 4.350 0.028 0.000 0.271 34 T C -0.176 174.528 174.700 0.007 0.000 1.002 34 T CA -0.688 61.421 62.100 0.014 0.000 0.995 34 T CB 0.954 69.819 68.868 -0.005 0.000 1.153 34 T HN -0.515 7.597 8.240 -0.023 0.114 0.510 35 G N 1.029 109.839 108.800 0.017 0.000 4.227 35 G HA2 -0.043 3.924 3.960 0.011 0.000 0.200 35 G HA3 -0.043 3.918 3.960 0.002 0.000 0.200 35 G C -0.922 173.989 174.900 0.020 0.000 0.920 35 G CA 0.688 45.795 45.100 0.011 0.000 0.953 35 G HN -0.254 8.057 8.290 0.034 0.000 0.323 36 V N 4.617 124.544 119.914 0.022 0.000 2.500 36 V HA -0.367 3.766 4.120 0.022 0.000 0.267 36 V C -0.441 175.682 176.094 0.049 0.000 0.977 36 V CA 1.648 63.968 62.300 0.032 0.000 1.151 36 V CB -1.512 30.331 31.823 0.034 0.000 1.013 36 V HN 0.078 8.274 8.190 0.010 0.000 0.467 37 S N 6.613 122.333 115.700 0.034 0.000 2.691 37 S HA 0.149 4.642 4.470 0.038 0.000 0.241 37 S C 0.256 174.872 174.600 0.027 0.000 1.077 37 S CA 0.307 58.525 58.200 0.031 0.000 0.900 37 S CB 1.332 64.545 63.200 0.022 0.000 0.805 37 S HN -0.015 8.310 8.310 0.025 0.000 0.529 38 G N 2.951 111.764 108.800 0.021 0.000 2.825 38 G HA2 -0.071 3.898 3.960 0.016 0.000 0.241 38 G HA3 -0.071 3.898 3.960 0.016 0.000 0.241 38 G C -1.899 173.014 174.900 0.022 0.000 1.239 38 G CA -0.736 44.375 45.100 0.018 0.000 0.859 38 G HN -0.089 8.212 8.290 0.019 0.000 0.598 39 P HA 0.001 4.434 4.420 0.022 0.000 0.272 39 P C -1.639 175.673 177.300 0.020 0.000 1.240 39 P CA -0.214 62.898 63.100 0.019 0.000 0.791 39 P CB 0.938 32.647 31.700 0.015 0.000 0.978 40 S N -0.496 115.217 115.700 0.022 0.000 2.649 40 S HA 0.167 4.648 4.470 0.018 0.000 0.274 40 S C 0.089 174.701 174.600 0.020 0.000 1.176 40 S CA -0.507 57.706 58.200 0.022 0.000 0.988 40 S CB 1.789 65.006 63.200 0.028 0.000 1.071 40 S HN -0.166 8.158 8.310 0.023 0.000 0.478 41 S N 6.679 122.388 115.700 0.016 0.000 3.355 41 S HA -0.117 4.361 4.470 0.013 0.000 0.293 41 S C 0.772 175.381 174.600 0.014 0.000 1.197 41 S CA 0.366 58.574 58.200 0.013 0.000 1.117 41 S CB -0.647 62.559 63.200 0.010 0.000 1.587 41 S HN 0.568 8.887 8.310 0.014 0.000 0.536 42 G N 0.000 108.810 108.800 0.017 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 42 G CA 0.000 45.110 45.100 0.017 0.000 0.502 42 G HN 0.000 8.275 8.290 0.018 0.026 0.925