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 2eoi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKL HECSECRKTF SFHSQLVIHQ RIHTGENPSG PSSG 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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 4.031 119.726 115.700 -0.008 0.000 2.429 2 S HA 0.035 4.501 4.470 -0.008 0.000 0.292 2 S C 0.285 174.879 174.600 -0.009 0.000 1.183 2 S CA -0.333 57.862 58.200 -0.008 0.000 1.088 2 S CB 0.546 63.742 63.200 -0.007 0.000 1.018 2 S HN 0.000 8.306 8.310 -0.007 0.000 0.511 3 S N 6.471 122.165 115.700 -0.010 0.000 2.481 3 S HA 0.028 4.490 4.470 -0.013 0.000 0.282 3 S C 1.610 176.203 174.600 -0.011 0.000 1.243 3 S CA 0.041 58.233 58.200 -0.012 0.000 1.078 3 S CB 0.647 63.839 63.200 -0.013 0.000 0.916 3 S HN 0.124 8.429 8.310 -0.010 0.000 0.495 4 G N 4.579 113.372 108.800 -0.012 0.000 2.679 4 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.217 4 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.217 4 G C -0.261 174.632 174.900 -0.011 0.000 1.267 4 G CA 0.777 45.870 45.100 -0.011 0.000 0.799 4 G HN 0.429 8.711 8.290 -0.013 0.000 0.606 5 S N -1.408 114.284 115.700 -0.013 0.000 2.562 5 S HA 0.196 4.659 4.470 -0.011 0.000 0.274 5 S C -1.083 173.507 174.600 -0.016 0.000 1.160 5 S CA 0.023 58.215 58.200 -0.013 0.000 0.933 5 S CB 1.691 64.884 63.200 -0.011 0.000 1.100 5 S HN -0.141 8.160 8.310 -0.015 0.000 0.468 6 S N 3.236 118.927 115.700 -0.015 0.000 2.709 6 S HA 0.227 4.684 4.470 -0.022 0.000 0.302 6 S C -0.752 173.838 174.600 -0.016 0.000 1.127 6 S CA -0.897 57.292 58.200 -0.019 0.000 0.905 6 S CB 0.963 64.151 63.200 -0.021 0.000 1.151 6 S HN -0.229 8.074 8.310 -0.013 0.000 0.510 7 G N 0.393 109.181 108.800 -0.019 0.000 3.409 7 G HA2 0.004 3.958 3.960 -0.009 0.000 0.168 7 G HA3 0.004 3.956 3.960 -0.012 0.000 0.168 7 G C -1.745 173.146 174.900 -0.016 0.000 1.403 7 G CA 0.058 45.150 45.100 -0.014 0.000 1.195 7 G HN 0.227 8.503 8.290 -0.025 0.000 0.751 8 E N 2.426 122.615 120.200 -0.017 0.000 2.109 8 E HA 0.125 4.466 4.350 -0.016 0.000 0.278 8 E C -0.545 176.028 176.600 -0.047 0.000 0.954 8 E CA -0.995 55.393 56.400 -0.019 0.000 0.779 8 E CB 0.349 30.051 29.700 0.003 0.000 1.093 8 E HN 0.122 8.472 8.360 -0.018 0.000 0.401 9 K N 5.504 125.865 120.400 -0.065 0.000 2.255 9 K HA -0.273 3.994 4.320 -0.089 0.000 0.269 9 K C -0.110 176.389 176.600 -0.168 0.000 1.158 9 K CA 0.307 56.529 56.287 -0.107 0.000 1.155 9 K CB -0.735 31.695 32.500 -0.117 0.000 0.889 9 K HN 0.217 8.436 8.250 -0.052 0.000 0.440 10 L N 3.525 124.670 121.223 -0.130 0.000 2.473 10 L HA -0.184 4.103 4.340 -0.088 0.000 0.265 10 L C 0.544 177.293 176.870 -0.201 0.000 1.243 10 L CA 0.232 55.000 54.840 -0.120 0.000 0.822 10 L CB 0.456 42.471 42.059 -0.073 0.000 1.101 10 L HN -0.014 8.157 8.230 -0.098 0.000 0.507 11 H N 0.195 119.226 119.070 -0.065 0.000 2.496 11 H HA 0.263 4.730 4.556 -0.149 0.000 0.342 11 H C -1.094 174.213 175.328 -0.034 0.000 1.170 11 H CA -0.357 55.605 56.048 -0.143 0.000 1.274 11 H CB 2.643 32.165 29.762 -0.399 0.000 1.538 11 H HN 0.270 8.599 8.280 0.082 0.000 0.542 12 E N -2.199 118.067 120.200 0.111 0.000 2.430 12 E HA 0.364 5.082 4.350 0.322 -0.175 0.279 12 E C -2.117 174.564 176.600 0.134 0.000 1.003 12 E CA -1.814 54.683 56.400 0.162 0.000 0.801 12 E CB 2.548 32.293 29.700 0.074 0.000 1.313 12 E HN -0.104 8.305 8.360 0.080 0.000 0.459 13 C N 0.498 119.918 119.300 0.201 0.000 2.639 13 C HA 0.125 4.673 4.460 0.148 0.000 0.360 13 C C 0.405 175.464 174.990 0.114 0.000 1.351 13 C CA 1.099 60.226 59.018 0.182 0.000 2.408 13 C CB 1.442 29.361 27.740 0.297 0.000 2.517 13 C HN 0.273 8.624 8.230 0.273 0.042 0.696 14 S N 0.421 116.177 115.700 0.092 0.000 2.526 14 S HA 0.093 4.586 4.470 0.037 0.000 0.220 14 S C 0.737 175.332 174.600 -0.008 0.000 1.017 14 S CA 1.605 59.828 58.200 0.038 0.000 0.930 14 S CB 0.271 63.490 63.200 0.031 0.000 0.856 14 S HN 0.582 8.964 8.310 0.121 0.000 0.497 15 E N 0.637 120.808 120.200 -0.048 0.000 2.132 15 E HA 0.114 4.377 4.350 -0.146 0.000 0.193 15 E C 0.777 177.333 176.600 -0.073 0.000 0.951 15 E CA 1.746 58.029 56.400 -0.195 0.000 0.843 15 E CB 1.224 30.502 29.700 -0.705 0.000 0.807 15 E HN -0.409 7.964 8.360 0.022 0.000 0.467 16 C N -4.271 115.081 119.300 0.087 0.000 2.865 16 C HA 0.207 4.730 4.460 0.104 0.000 0.280 16 C C -0.422 174.624 174.990 0.094 0.000 1.255 16 C CA -1.506 57.605 59.018 0.156 0.000 1.705 16 C CB 1.385 29.328 27.740 0.340 0.000 2.080 16 C HN -0.013 8.324 8.230 0.178 0.000 0.591 17 R N -2.160 118.394 120.500 0.090 0.000 3.332 17 R HA -0.400 4.215 4.340 0.062 -0.238 0.263 17 R C -1.442 174.872 176.300 0.024 0.000 1.053 17 R CA 0.465 56.596 56.100 0.052 0.000 0.705 17 R CB -2.925 27.389 30.300 0.023 0.000 1.166 17 R HN 0.034 8.372 8.270 0.114 0.000 0.427 18 K N -0.505 119.914 120.400 0.032 0.000 2.159 18 K HA 0.095 4.333 4.320 -0.136 0.000 0.266 18 K C -0.209 176.316 176.600 -0.124 0.000 0.975 18 K CA -1.185 55.027 56.287 -0.124 0.000 0.865 18 K CB 1.962 34.288 32.500 -0.290 0.000 1.087 18 K HN -0.512 7.803 8.250 0.108 0.000 0.446 19 T N 2.128 116.540 114.554 -0.236 0.000 2.904 19 T HA 0.415 5.013 4.350 0.090 -0.194 0.290 19 T C -0.437 174.027 174.700 -0.394 0.000 1.018 19 T CA -0.405 61.618 62.100 -0.130 0.000 1.075 19 T CB 0.750 69.552 68.868 -0.111 0.000 0.986 19 T HN 0.150 8.243 8.240 -0.245 0.000 0.523 20 F N 1.657 121.560 119.950 -0.078 0.000 2.588 20 F HA 0.275 4.760 4.527 -0.071 0.000 0.310 20 F C 1.215 176.948 175.800 -0.112 0.000 1.082 20 F CA -1.198 56.763 58.000 -0.066 0.000 0.929 20 F CB 3.127 42.117 39.000 -0.017 0.000 1.254 20 F HN -0.380 8.069 8.300 0.249 0.000 0.455 21 S N 2.538 118.231 115.700 -0.012 0.000 2.374 21 S HA -0.322 3.917 4.470 -0.385 0.000 0.227 21 S C -0.274 173.920 174.600 -0.676 0.000 1.037 21 S CA 2.712 60.690 58.200 -0.369 0.000 1.024 21 S CB 0.228 63.225 63.200 -0.337 0.000 0.861 21 S HN 0.374 8.711 8.310 0.045 0.000 0.456 22 F N -2.004 118.050 119.950 0.173 0.000 2.574 22 F HA 0.181 4.809 4.527 0.169 0.000 0.313 22 F C -0.160 175.743 175.800 0.173 0.000 1.130 22 F CA -1.325 56.771 58.000 0.159 0.000 0.936 22 F CB 2.199 41.264 39.000 0.109 0.000 1.219 22 F HN -0.667 7.762 8.300 0.225 0.006 0.445 23 H N 5.300 124.499 119.070 0.214 0.000 2.325 23 H HA -0.503 4.015 4.556 -0.064 0.000 0.293 23 H C 1.498 176.785 175.328 -0.069 0.000 1.106 23 H CA 3.997 60.020 56.048 -0.042 0.000 1.247 23 H CB 0.271 29.849 29.762 -0.306 0.000 1.359 23 H HN 0.579 9.135 8.280 0.460 0.000 0.488 24 S N -2.098 113.689 115.700 0.146 0.000 2.390 24 S HA -0.469 3.962 4.470 -0.066 0.000 0.234 24 S C 2.585 177.198 174.600 0.022 0.000 1.063 24 S CA 3.418 61.634 58.200 0.027 0.000 1.108 24 S CB -0.501 62.719 63.200 0.033 0.000 0.975 24 S HN 0.116 8.547 8.310 0.205 0.002 0.442 25 Q N -0.396 119.450 119.800 0.077 0.000 2.016 25 Q HA -0.237 4.124 4.340 0.035 0.000 0.200 25 Q C 2.363 178.215 176.000 -0.247 0.000 0.978 25 Q CA 2.442 58.258 55.803 0.023 0.000 0.833 25 Q CB -0.014 28.842 28.738 0.196 0.000 0.895 25 Q HN -0.475 7.901 8.270 0.176 -0.001 0.427 26 L N 0.634 121.553 121.223 -0.505 0.000 1.976 26 L HA -0.412 2.516 4.340 -2.354 0.000 0.223 26 L C 1.645 178.292 176.870 -0.372 0.000 1.081 26 L CA 3.299 57.551 54.840 -0.981 0.000 0.784 26 L CB -0.657 41.072 42.059 -0.549 0.000 0.896 26 L HN -0.767 7.266 8.230 -0.230 0.059 0.438 27 V N -2.406 117.453 119.914 -0.092 0.000 2.313 27 V HA -0.536 3.583 4.120 -0.001 0.000 0.253 27 V C 2.416 178.477 176.094 -0.056 0.000 1.070 27 V CA 3.975 66.249 62.300 -0.042 0.000 1.057 27 V CB -1.085 30.692 31.823 -0.076 0.000 0.653 27 V HN -0.346 7.868 8.190 0.039 0.000 0.450 28 I N -3.357 117.170 120.570 -0.072 0.000 2.315 28 I HA -0.493 3.655 4.170 -0.038 0.000 0.248 28 I C 1.417 177.514 176.117 -0.033 0.000 1.117 28 I CA 2.921 64.196 61.300 -0.042 0.000 1.404 28 I CB -0.471 37.517 38.000 -0.020 0.000 1.071 28 I HN -0.520 7.526 8.210 -0.091 0.109 0.419 29 H N 0.250 119.221 119.070 -0.166 0.000 2.293 29 H HA -0.368 4.163 4.556 -0.041 0.000 0.300 29 H C 2.204 177.492 175.328 -0.067 0.000 1.082 29 H CA 3.728 59.713 56.048 -0.105 0.000 1.308 29 H CB 0.141 29.816 29.762 -0.147 0.000 1.375 29 H HN -0.195 7.910 8.280 -0.102 0.114 0.495 30 Q N -2.746 117.101 119.800 0.079 0.000 2.315 30 Q HA -0.456 4.119 4.340 0.391 0.000 0.213 30 Q C 2.319 178.322 176.000 0.004 0.000 0.994 30 Q CA 3.152 59.043 55.803 0.146 0.000 0.906 30 Q CB -0.453 28.367 28.738 0.137 0.000 0.918 30 Q HN -0.137 8.205 8.270 0.120 0.000 0.427 31 R N -1.741 118.713 120.500 -0.076 0.000 2.082 31 R HA -0.286 4.037 4.340 -0.029 0.000 0.234 31 R C 3.112 179.333 176.300 -0.133 0.000 1.136 31 R CA 2.915 58.970 56.100 -0.075 0.000 0.935 31 R CB -0.306 29.954 30.300 -0.068 0.000 0.842 31 R HN -0.703 7.358 8.270 -0.074 0.165 0.430 32 I N -3.723 116.686 120.570 -0.267 0.000 2.191 32 I HA -0.531 3.522 4.170 -0.195 0.000 0.248 32 I C 0.559 176.518 176.117 -0.264 0.000 1.061 32 I CA 3.233 64.343 61.300 -0.316 0.000 1.329 32 I CB -0.423 37.272 38.000 -0.508 0.000 1.024 32 I HN -0.235 7.797 8.210 -0.296 0.000 0.423 33 H N -2.082 116.911 119.070 -0.128 0.000 2.276 33 H HA -0.111 4.414 4.556 -0.051 0.000 0.301 33 H C 1.067 176.372 175.328 -0.038 0.000 1.073 33 H CA 2.016 58.026 56.048 -0.063 0.000 1.311 33 H CB -0.046 29.693 29.762 -0.038 0.000 1.379 33 H HN -0.609 7.405 8.280 -0.414 0.017 0.494 34 T N -1.095 113.515 114.554 0.094 0.000 2.933 34 T HA -0.174 4.206 4.350 0.050 0.000 0.263 34 T C -0.033 174.675 174.700 0.013 0.000 0.925 34 T CA 0.575 62.702 62.100 0.045 0.000 1.156 34 T CB -1.375 67.512 68.868 0.031 0.000 0.916 34 T HN -0.740 7.560 8.240 0.101 0.000 0.601 35 G N 5.500 114.308 108.800 0.015 0.000 3.247 35 G HA2 0.234 4.190 3.960 -0.006 0.000 0.163 35 G HA3 0.234 4.194 3.960 0.000 0.000 0.163 35 G C -1.095 173.807 174.900 0.004 0.000 1.206 35 G CA -0.719 44.382 45.100 0.002 0.000 0.918 35 G HN -0.459 7.846 8.290 0.026 0.000 0.625 36 E N 0.114 120.315 120.200 0.003 0.000 2.442 36 E HA -0.194 4.156 4.350 0.001 0.000 0.260 36 E C -0.901 175.703 176.600 0.006 0.000 1.148 36 E CA -0.031 56.371 56.400 0.003 0.000 0.976 36 E CB 0.464 30.166 29.700 0.002 0.000 0.967 36 E HN 0.007 8.368 8.360 0.001 0.000 0.454 37 N N 1.331 120.034 118.700 0.004 0.000 2.936 37 N HA 0.192 4.936 4.740 0.007 0.000 0.243 37 N C -1.071 174.442 175.510 0.005 0.000 1.149 37 N CA -2.330 50.723 53.050 0.005 0.000 0.914 37 N CB 0.232 38.721 38.487 0.004 0.000 1.179 37 N HN 0.224 8.605 8.380 0.003 0.000 0.502 38 P HA 0.016 4.439 4.420 0.004 0.000 0.216 38 P C -0.389 176.914 177.300 0.005 0.000 1.153 38 P CA 0.053 63.156 63.100 0.005 0.000 0.844 38 P CB 0.384 32.088 31.700 0.006 0.000 0.787 39 S N 0.229 115.932 115.700 0.005 0.000 2.673 39 S HA -0.192 4.281 4.470 0.004 0.000 0.308 39 S C -0.098 174.504 174.600 0.003 0.000 1.246 39 S CA 1.120 59.323 58.200 0.004 0.000 1.077 39 S CB -0.257 62.946 63.200 0.005 0.000 0.814 39 S HN -0.297 8.017 8.310 0.006 0.000 0.503 40 G N 4.763 113.565 108.800 0.003 0.000 2.495 40 G HA2 0.154 4.115 3.960 0.002 0.000 0.294 40 G HA3 0.154 4.115 3.960 0.002 0.000 0.294 40 G C -2.603 172.298 174.900 0.002 0.000 1.397 40 G CA -0.332 44.770 45.100 0.002 0.000 0.790 40 G HN -0.274 8.018 8.290 0.003 0.000 0.486 41 P HA 0.029 4.450 4.420 0.002 0.000 0.226 41 P C -0.265 177.036 177.300 0.002 0.000 1.153 41 P CA 0.168 63.269 63.100 0.002 0.000 0.777 41 P CB 0.296 31.996 31.700 0.001 0.000 0.794 42 S N -0.062 115.639 115.700 0.002 0.000 2.811 42 S HA -0.182 4.289 4.470 0.002 0.000 0.325 42 S C 0.603 175.204 174.600 0.002 0.000 1.224 42 S CA 0.551 58.752 58.200 0.002 0.000 1.125 42 S CB 0.445 63.646 63.200 0.002 0.000 0.867 42 S HN -0.281 7.984 8.310 0.002 0.045 0.512 43 S N 6.645 122.346 115.700 0.002 0.000 2.404 43 S HA -0.018 4.453 4.470 0.002 0.000 0.223 43 S C 1.384 175.985 174.600 0.002 0.000 1.040 43 S CA 0.685 58.886 58.200 0.002 0.000 0.957 43 S CB 0.121 63.322 63.200 0.002 0.000 0.826 43 S HN 0.146 8.457 8.310 0.002 0.000 0.491 44 G N 0.000 108.801 108.800 0.002 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 44 G CA 0.000 45.101 45.100 0.002 0.000 0.000 44 G HN 0.000 8.291 8.290 0.001 0.000 0.000