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 2eon_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCQVCGK AFRVSSHLVQ HHSVHSGERP SGPSSG 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 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 2 S N 2.252 117.913 115.700 -0.066 0.000 2.536 2 S HA 0.272 4.719 4.470 -0.039 0.000 0.271 2 S C -1.538 173.021 174.600 -0.068 0.000 1.134 2 S CA -0.021 58.147 58.200 -0.054 0.000 0.897 2 S CB 2.143 65.315 63.200 -0.047 0.000 1.094 2 S HN -0.119 8.134 8.310 -0.096 0.000 0.473 3 S N 3.601 119.271 115.700 -0.050 0.000 2.541 3 S HA 0.125 4.557 4.470 -0.064 0.000 0.271 3 S C 0.545 175.123 174.600 -0.036 0.000 1.133 3 S CA -0.069 58.100 58.200 -0.051 0.000 0.876 3 S CB 0.797 63.968 63.200 -0.047 0.000 1.105 3 S HN 0.117 8.404 8.310 -0.038 0.000 0.470 4 G N 7.550 116.329 108.800 -0.036 0.000 2.956 4 G HA2 -0.321 3.623 3.960 -0.026 0.000 0.210 4 G HA3 -0.321 3.625 3.960 -0.022 0.000 0.210 4 G C 0.096 174.980 174.900 -0.027 0.000 1.316 4 G CA 0.996 46.080 45.100 -0.027 0.000 0.819 4 G HN 0.823 9.087 8.290 -0.043 0.000 0.544 5 S N 2.792 118.476 115.700 -0.027 0.000 2.388 5 S HA -0.069 4.388 4.470 -0.022 0.000 0.223 5 S C 0.275 174.857 174.600 -0.029 0.000 1.034 5 S CA 1.378 59.564 58.200 -0.024 0.000 0.963 5 S CB 0.781 63.969 63.200 -0.021 0.000 0.827 5 S HN -0.131 8.100 8.310 -0.027 0.062 0.481 6 S N 1.613 117.292 115.700 -0.036 0.000 2.465 6 S HA 0.046 4.494 4.470 -0.035 0.000 0.279 6 S C -0.103 174.468 174.600 -0.049 0.000 1.201 6 S CA 0.123 58.298 58.200 -0.041 0.000 1.053 6 S CB 0.292 63.463 63.200 -0.048 0.000 0.953 6 S HN -0.443 7.844 8.310 -0.037 0.000 0.488 7 G N 4.091 112.865 108.800 -0.044 0.000 3.115 7 G HA2 -0.262 3.672 3.960 -0.042 0.000 0.291 7 G HA3 -0.262 3.663 3.960 -0.058 0.000 0.291 7 G C -0.124 174.750 174.900 -0.043 0.000 1.012 7 G CA -0.356 44.716 45.100 -0.047 0.000 0.929 7 G HN 0.335 8.602 8.290 -0.037 0.000 0.413 8 T N 1.508 116.041 114.554 -0.035 0.000 3.051 8 T HA -0.148 4.184 4.350 -0.030 0.000 0.269 8 T C 1.088 175.767 174.700 -0.035 0.000 1.127 8 T CA 0.996 63.077 62.100 -0.031 0.000 1.107 8 T CB 0.367 69.220 68.868 -0.025 0.000 0.898 8 T HN 0.047 8.267 8.240 -0.033 0.000 0.517 9 G N 2.358 111.133 108.800 -0.041 0.000 2.428 9 G HA2 0.202 4.138 3.960 -0.041 0.000 0.320 9 G HA3 0.202 4.133 3.960 -0.048 0.000 0.320 9 G C -1.462 173.403 174.900 -0.058 0.000 1.098 9 G CA -0.794 44.278 45.100 -0.047 0.000 0.984 9 G HN -0.482 7.720 8.290 -0.043 0.062 0.444 10 E N 5.455 125.623 120.200 -0.053 0.000 2.366 10 E HA -0.062 4.251 4.350 -0.062 0.000 0.266 10 E C -0.353 176.201 176.600 -0.077 0.000 1.015 10 E CA -0.092 56.273 56.400 -0.057 0.000 0.906 10 E CB 0.104 29.780 29.700 -0.040 0.000 0.979 10 E HN 0.115 8.449 8.360 -0.044 0.000 0.443 11 K N 5.931 126.274 120.400 -0.095 0.000 2.258 11 K HA 0.071 4.289 4.320 -0.170 0.000 0.264 11 K C -0.534 175.975 176.600 -0.151 0.000 1.007 11 K CA -1.402 54.798 56.287 -0.145 0.000 0.941 11 K CB -0.097 32.321 32.500 -0.137 0.000 0.966 11 K HN 0.143 8.340 8.250 -0.088 0.000 0.480 12 P HA -0.044 4.327 4.420 -0.082 0.000 0.219 12 P C -1.095 176.210 177.300 0.009 0.000 1.150 12 P CA 0.789 63.754 63.100 -0.226 0.000 0.814 12 P CB 0.442 31.882 31.700 -0.433 0.000 0.787 13 Y N -2.205 118.146 120.300 0.085 0.000 2.387 13 Y HA 0.189 4.807 4.550 0.113 0.000 0.336 13 Y C -1.003 174.992 175.900 0.158 0.000 1.067 13 Y CA -2.924 55.254 58.100 0.129 0.000 1.114 13 Y CB 1.482 40.037 38.460 0.157 0.000 1.208 13 Y HN -0.443 7.520 8.280 -0.492 0.022 0.458 14 K N 2.428 123.025 120.400 0.328 0.000 2.550 14 K HA 0.223 4.838 4.320 0.270 -0.133 0.252 14 K C -1.400 175.368 176.600 0.280 0.000 0.943 14 K CA -1.287 55.151 56.287 0.252 0.000 0.806 14 K CB 2.557 35.138 32.500 0.135 0.000 1.289 14 K HN -0.119 8.330 8.250 0.331 0.000 0.435 15 C N 4.302 123.800 119.300 0.330 0.000 2.835 15 C HA -0.067 4.669 4.460 0.459 0.000 0.340 15 C C 0.315 175.450 174.990 0.241 0.000 1.387 15 C CA 0.623 59.863 59.018 0.370 0.000 2.196 15 C CB 0.909 28.940 27.740 0.484 0.000 2.473 15 C HN 0.669 8.977 8.230 0.342 0.127 0.757 16 Q N -0.780 119.147 119.800 0.212 0.000 2.313 16 Q HA 0.084 4.485 4.340 0.102 0.000 0.263 16 Q C 0.825 176.861 176.000 0.059 0.000 0.820 16 Q CA 1.595 57.467 55.803 0.115 0.000 0.974 16 Q CB 0.327 29.121 28.738 0.094 0.000 1.156 16 Q HN 0.507 8.937 8.270 0.267 0.000 0.517 17 V N -2.142 117.791 119.914 0.032 0.000 2.488 17 V HA -0.137 3.949 4.120 -0.056 0.000 0.246 17 V C 0.717 176.747 176.094 -0.106 0.000 1.046 17 V CA 2.453 64.701 62.300 -0.088 0.000 1.053 17 V CB 0.112 31.787 31.823 -0.246 0.000 0.679 17 V HN 0.247 8.492 8.190 0.093 0.000 0.458 18 C N -4.033 115.239 119.300 -0.047 0.000 3.123 18 C HA 0.340 4.795 4.460 -0.008 0.000 0.399 18 C C 0.843 175.879 174.990 0.076 0.000 1.320 18 C CA -1.526 57.509 59.018 0.029 0.000 1.949 18 C CB 1.616 29.448 27.740 0.153 0.000 2.692 18 C HN -0.107 8.141 8.230 0.030 0.000 0.623 19 G N 0.501 109.369 108.800 0.113 0.000 2.130 19 G HA2 -0.309 3.860 3.960 0.096 0.000 0.216 19 G HA3 -0.309 3.681 3.960 0.050 0.000 0.216 19 G C -0.182 174.752 174.900 0.057 0.000 0.999 19 G CA -0.037 45.113 45.100 0.083 0.000 0.686 19 G HN 0.063 8.448 8.290 0.158 0.000 0.515 20 K N -0.600 119.857 120.400 0.095 0.000 2.156 20 K HA -0.052 4.155 4.320 -0.188 0.000 0.242 20 K C -1.177 175.335 176.600 -0.146 0.000 1.033 20 K CA -0.499 55.723 56.287 -0.109 0.000 0.878 20 K CB 0.922 33.285 32.500 -0.228 0.000 1.057 20 K HN -0.621 7.761 8.250 0.220 0.000 0.505 21 A N -2.232 120.231 122.820 -0.595 0.000 2.520 21 A HA 0.326 4.792 4.320 0.014 -0.137 0.298 21 A C -1.508 175.580 177.584 -0.828 0.000 1.051 21 A CA -0.534 51.272 52.037 -0.385 0.000 0.690 21 A CB 2.986 21.860 19.000 -0.209 0.000 1.281 21 A HN -0.055 7.507 8.150 -0.980 0.000 0.402 22 F N 0.768 120.725 119.950 0.011 0.000 2.831 22 F HA 0.234 4.759 4.527 -0.002 0.000 0.346 22 F C -0.001 175.795 175.800 -0.006 0.000 1.224 22 F CA -0.695 57.322 58.000 0.028 0.000 1.048 22 F CB 2.937 41.993 39.000 0.093 0.000 1.339 22 F HN -0.262 8.240 8.300 0.337 0.000 0.514 23 R N 2.065 122.580 120.500 0.024 0.000 2.204 23 R HA -0.317 3.876 4.340 -0.246 0.000 0.253 23 R C -0.774 175.471 176.300 -0.092 0.000 1.172 23 R CA 2.205 58.233 56.100 -0.121 0.000 0.994 23 R CB -0.599 29.642 30.300 -0.098 0.000 0.874 23 R HN 0.454 8.720 8.270 -0.006 0.000 0.462 24 V N -8.476 111.508 119.914 0.116 0.000 2.975 24 V HA 0.176 4.456 4.120 0.267 0.000 0.318 24 V C -0.136 176.227 176.094 0.449 0.000 1.077 24 V CA -3.814 58.621 62.300 0.225 0.000 1.000 24 V CB 2.857 34.674 31.823 -0.010 0.000 1.066 24 V HN -0.720 7.508 8.190 0.148 0.050 0.452 25 S N 1.659 117.552 115.700 0.321 0.000 2.421 25 S HA -0.028 4.464 4.470 0.037 0.000 0.224 25 S C 1.343 175.963 174.600 0.033 0.000 1.035 25 S CA 3.417 61.649 58.200 0.053 0.000 0.953 25 S CB -0.164 62.938 63.200 -0.164 0.000 0.810 25 S HN 0.402 8.877 8.310 0.275 0.000 0.497 26 S N 1.858 117.597 115.700 0.065 0.000 2.359 26 S HA -0.276 4.217 4.470 0.040 0.000 0.222 26 S C 1.682 176.346 174.600 0.106 0.000 1.038 26 S CA 2.902 61.150 58.200 0.079 0.000 1.051 26 S CB -0.766 62.502 63.200 0.115 0.000 0.944 26 S HN 0.190 8.545 8.310 0.076 0.000 0.433 27 H N 0.912 119.962 119.070 -0.033 0.000 2.265 27 H HA -0.279 4.242 4.556 -0.059 0.000 0.295 27 H C 2.413 177.486 175.328 -0.426 0.000 1.084 27 H CA 2.434 58.427 56.048 -0.091 0.000 1.261 27 H CB -0.148 29.665 29.762 0.086 0.000 1.360 27 H HN -0.173 8.265 8.280 0.263 0.000 0.487 28 L N -1.251 119.655 121.223 -0.528 0.000 2.103 28 L HA -0.385 2.147 4.340 -3.014 0.000 0.215 28 L C 1.411 177.904 176.870 -0.627 0.000 1.080 28 L CA 2.905 57.028 54.840 -1.195 0.000 0.764 28 L CB -0.651 41.148 42.059 -0.434 0.000 0.890 28 L HN -0.613 7.541 8.230 -0.127 0.000 0.435 29 V N -0.740 119.049 119.914 -0.208 0.000 2.237 29 V HA -0.524 3.728 4.120 0.220 0.000 0.245 29 V C 2.828 178.876 176.094 -0.076 0.000 1.046 29 V CA 4.316 66.609 62.300 -0.012 0.000 1.007 29 V CB -0.384 31.444 31.823 0.008 0.000 0.638 29 V HN -0.224 7.771 8.190 -0.148 0.107 0.445 30 Q N -2.303 117.433 119.800 -0.107 0.000 2.248 30 Q HA -0.330 3.967 4.340 -0.071 0.000 0.208 30 Q C 2.806 178.729 176.000 -0.129 0.000 0.984 30 Q CA 2.465 58.208 55.803 -0.100 0.000 0.875 30 Q CB -1.020 27.656 28.738 -0.103 0.000 0.910 30 Q HN -0.368 7.843 8.270 -0.097 0.000 0.433 31 H N 0.238 119.113 119.070 -0.325 0.000 2.482 31 H HA -0.081 4.336 4.556 -0.232 0.000 0.286 31 H C 2.111 177.243 175.328 -0.326 0.000 1.017 31 H CA 2.327 58.174 56.048 -0.336 0.000 1.322 31 H CB 0.346 29.843 29.762 -0.440 0.000 1.426 31 H HN -0.377 7.591 8.280 -0.267 0.152 0.546 32 H N -1.290 117.554 119.070 -0.377 0.000 2.567 32 H HA 0.022 4.362 4.556 -0.360 0.000 0.276 32 H C 0.350 175.527 175.328 -0.252 0.000 1.016 32 H CA 2.372 58.241 56.048 -0.299 0.000 1.186 32 H CB -0.518 29.172 29.762 -0.118 0.000 1.351 32 H HN 0.067 8.019 8.280 -0.267 0.168 0.605 33 S N -3.093 112.501 115.700 -0.175 0.000 2.578 33 S HA 0.177 4.603 4.470 -0.073 0.000 0.231 33 S C 0.454 174.945 174.600 -0.181 0.000 0.994 33 S CA -0.100 58.026 58.200 -0.124 0.000 0.956 33 S CB 0.981 64.136 63.200 -0.075 0.000 0.870 33 S HN -0.691 7.384 8.310 -0.226 0.099 0.494 34 V N 0.504 120.200 119.914 -0.363 0.000 2.649 34 V HA -0.149 3.868 4.120 -0.173 0.000 0.248 34 V C 0.308 176.244 176.094 -0.264 0.000 1.054 34 V CA 2.408 64.514 62.300 -0.322 0.000 1.073 34 V CB -0.108 31.500 31.823 -0.358 0.000 0.699 34 V HN -0.311 7.368 8.190 -0.550 0.182 0.463 35 H N -1.669 117.348 119.070 -0.088 0.000 2.363 35 H HA -0.195 4.351 4.556 -0.016 0.000 0.301 35 H C 1.754 177.067 175.328 -0.024 0.000 1.074 35 H CA 1.704 57.728 56.048 -0.040 0.000 1.354 35 H CB 0.012 29.750 29.762 -0.039 0.000 1.397 35 H HN -0.329 7.497 8.280 -0.757 0.000 0.516 36 S N -0.528 115.213 115.700 0.069 0.000 2.381 36 S HA -0.290 4.208 4.470 0.047 0.000 0.230 36 S C 1.467 176.080 174.600 0.022 0.000 1.052 36 S CA 2.671 60.892 58.200 0.035 0.000 1.068 36 S CB -0.230 62.973 63.200 0.005 0.000 0.918 36 S HN 0.141 8.473 8.310 0.037 0.000 0.448 37 G N -0.138 108.665 108.800 0.005 0.000 3.101 37 G HA2 -0.002 3.962 3.960 0.006 0.000 0.272 37 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.272 37 G C -1.419 173.491 174.900 0.018 0.000 0.801 37 G CA -0.987 44.115 45.100 0.005 0.000 1.978 37 G HN -0.436 7.846 8.290 -0.013 -0.000 0.591 38 E N 2.774 122.990 120.200 0.027 0.000 3.025 38 E HA -0.375 4.004 4.350 0.049 0.000 0.248 38 E C -0.194 176.422 176.600 0.026 0.000 0.938 38 E CA 1.066 57.486 56.400 0.034 0.000 0.958 38 E CB 0.019 29.736 29.700 0.027 0.000 0.898 38 E HN -0.611 7.723 8.360 0.026 0.041 0.537 39 R N 6.621 127.140 120.500 0.032 0.000 2.598 39 R HA 0.412 4.763 4.340 0.019 0.000 0.279 39 R C -1.622 174.692 176.300 0.025 0.000 0.984 39 R CA -2.991 53.124 56.100 0.025 0.000 0.999 39 R CB 0.018 30.335 30.300 0.028 0.000 1.114 39 R HN 0.197 8.493 8.270 0.044 0.000 0.493 40 P HA 0.068 4.497 4.420 0.016 0.000 0.266 40 P C -1.373 175.938 177.300 0.018 0.000 1.419 40 P CA 0.143 63.253 63.100 0.017 0.000 1.112 40 P CB -0.800 30.908 31.700 0.013 0.000 1.438 41 S N 2.327 118.039 115.700 0.021 0.000 2.661 41 S HA 0.114 4.595 4.470 0.018 0.000 0.268 41 S C -0.956 173.657 174.600 0.022 0.000 1.162 41 S CA -0.423 57.791 58.200 0.022 0.000 0.817 41 S CB 2.298 65.515 63.200 0.028 0.000 1.141 41 S HN -0.391 7.933 8.310 0.022 0.000 0.477 42 G N 1.355 110.167 108.800 0.020 0.000 2.568 42 G HA2 -0.226 3.745 3.960 0.019 0.000 0.222 42 G HA3 -0.226 3.745 3.960 0.020 0.000 0.222 42 G C -2.448 172.460 174.900 0.014 0.000 1.321 42 G CA -0.555 44.556 45.100 0.018 0.000 0.893 42 G HN 0.118 8.420 8.290 0.020 0.000 0.569 43 P HA -0.060 4.365 4.420 0.009 0.000 0.230 43 P C -0.321 176.985 177.300 0.009 0.000 1.158 43 P CA 0.263 63.369 63.100 0.010 0.000 0.769 43 P CB 0.370 32.075 31.700 0.008 0.000 0.807 44 S N 0.844 116.550 115.700 0.010 0.000 2.571 44 S HA -0.209 4.266 4.470 0.009 0.000 0.298 44 S C -0.091 174.514 174.600 0.008 0.000 1.280 44 S CA 1.069 59.275 58.200 0.010 0.000 1.052 44 S CB 0.505 63.712 63.200 0.011 0.000 0.799 44 S HN -0.200 8.058 8.310 0.012 0.059 0.501 45 S N 3.294 118.998 115.700 0.007 0.000 2.437 45 S HA -0.203 4.270 4.470 0.006 0.000 0.304 45 S C -0.039 174.565 174.600 0.006 0.000 1.167 45 S CA 0.840 59.044 58.200 0.006 0.000 1.106 45 S CB -1.108 62.096 63.200 0.005 0.000 1.099 45 S HN 0.177 8.491 8.310 0.007 0.000 0.524 46 G N 0.000 108.804 108.800 0.007 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 46 G CA 0.000 45.104 45.100 0.007 0.000 0.502 46 G HN 0.000 8.294 8.290 0.007 0.000 0.925