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 2en7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGM KPYVCNECGK AFRSKSYLII HTRTHTGESG 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N 0.939 116.647 115.700 0.013 0.000 2.586 2 S HA 0.109 4.584 4.470 0.008 0.000 0.277 2 S C -1.497 173.109 174.600 0.011 0.000 1.131 2 S CA -0.126 58.080 58.200 0.010 0.000 0.848 2 S CB 0.963 64.169 63.200 0.010 0.000 1.091 2 S HN -0.095 8.223 8.310 0.014 0.000 0.453 3 S N 3.668 119.372 115.700 0.008 0.000 2.733 3 S HA 0.391 4.866 4.470 0.009 0.000 0.307 3 S C -0.499 174.104 174.600 0.004 0.000 1.127 3 S CA 0.042 58.246 58.200 0.007 0.000 1.097 3 S CB -0.202 63.001 63.200 0.006 0.000 1.003 3 S HN 0.357 8.671 8.310 0.006 0.000 0.477 4 G N 3.641 112.443 108.800 0.004 0.000 4.204 4 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.198 4 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.198 4 G C -0.607 174.291 174.900 -0.003 0.000 0.964 4 G CA 0.575 45.675 45.100 -0.000 0.000 0.914 4 G HN 0.279 8.572 8.290 0.006 0.000 0.317 5 S N 0.778 116.475 115.700 -0.004 0.000 3.749 5 S HA -0.316 4.145 4.470 -0.015 0.000 0.348 5 S C -1.123 173.463 174.600 -0.025 0.000 1.045 5 S CA 0.832 59.024 58.200 -0.013 0.000 1.051 5 S CB -0.519 62.677 63.200 -0.006 0.000 0.898 5 S HN 0.308 8.617 8.310 -0.001 0.000 0.472 6 S N -0.399 115.288 115.700 -0.022 0.000 2.690 6 S HA 0.238 4.692 4.470 -0.027 0.000 0.291 6 S C 0.427 175.008 174.600 -0.032 0.000 1.138 6 S CA -0.191 57.994 58.200 -0.025 0.000 1.013 6 S CB 1.361 64.551 63.200 -0.016 0.000 1.053 6 S HN -0.530 7.770 8.310 -0.017 0.000 0.539 7 G N 2.461 111.241 108.800 -0.033 0.000 2.512 7 G HA2 -0.070 3.874 3.960 -0.028 0.000 0.181 7 G HA3 -0.070 3.863 3.960 -0.046 0.000 0.181 7 G C -0.748 174.133 174.900 -0.032 0.000 1.173 7 G CA 0.795 45.874 45.100 -0.035 0.000 0.988 7 G HN 0.254 8.526 8.290 -0.029 0.000 0.485 8 T N 3.796 118.328 114.554 -0.036 0.000 3.418 8 T HA 0.199 4.535 4.350 -0.023 0.000 0.239 8 T C -0.692 173.988 174.700 -0.032 0.000 0.905 8 T CA -0.472 61.611 62.100 -0.030 0.000 0.929 8 T CB -1.765 67.087 68.868 -0.027 0.000 1.121 8 T HN -0.163 8.051 8.240 -0.044 0.000 0.608 9 G N -0.590 108.190 108.800 -0.034 0.000 2.322 9 G HA2 -0.012 3.934 3.960 -0.023 0.000 0.295 9 G HA3 -0.012 3.926 3.960 -0.037 0.000 0.295 9 G C -1.258 173.624 174.900 -0.030 0.000 1.369 9 G CA 0.201 45.282 45.100 -0.031 0.000 0.821 9 G HN -0.904 7.259 8.290 -0.034 0.107 0.536 10 M N 0.597 120.184 119.600 -0.023 0.000 2.171 10 M HA 0.042 4.512 4.480 -0.017 0.000 0.260 10 M C 0.819 177.105 176.300 -0.023 0.000 1.087 10 M CA 1.129 56.419 55.300 -0.017 0.000 1.154 10 M CB 0.319 32.914 32.600 -0.008 0.000 1.331 10 M HN 0.450 8.728 8.290 -0.019 0.000 0.431 11 K N -1.289 119.098 120.400 -0.022 0.000 2.139 11 K HA 0.416 4.723 4.320 -0.022 0.000 0.243 11 K C -1.419 175.137 176.600 -0.074 0.000 0.983 11 K CA -1.946 54.327 56.287 -0.024 0.000 0.890 11 K CB 0.953 33.459 32.500 0.010 0.000 1.090 11 K HN -0.064 8.177 8.250 -0.016 0.000 0.445 12 P HA -0.100 4.079 4.420 -0.402 0.000 0.196 12 P C -0.380 176.679 177.300 -0.401 0.000 1.105 12 P CA 1.452 64.329 63.100 -0.373 0.000 0.866 12 P CB 0.370 31.831 31.700 -0.397 0.000 0.706 13 Y N -1.923 118.429 120.300 0.087 0.000 2.607 13 Y HA 0.100 4.693 4.550 0.072 0.000 0.266 13 Y C -0.553 175.474 175.900 0.211 0.000 1.178 13 Y CA -1.684 56.487 58.100 0.118 0.000 1.226 13 Y CB -0.109 38.434 38.460 0.139 0.000 1.144 13 Y HN -0.066 8.284 8.280 0.117 0.000 0.528 14 V N -0.781 119.289 119.914 0.260 0.000 2.775 14 V HA -0.163 4.340 4.120 0.317 -0.192 0.299 14 V C 0.121 176.333 176.094 0.196 0.000 1.062 14 V CA -0.297 62.141 62.300 0.229 0.000 1.063 14 V CB 0.611 32.498 31.823 0.107 0.000 0.994 14 V HN -0.972 7.225 8.190 0.150 0.083 0.483 15 C N 7.369 126.805 119.300 0.226 0.000 2.520 15 C HA -0.070 4.492 4.460 0.170 0.000 0.369 15 C C 0.922 175.983 174.990 0.118 0.000 1.244 15 C CA 0.382 59.516 59.018 0.193 0.000 1.677 15 C CB -1.626 26.287 27.740 0.287 0.000 2.324 15 C HN 0.570 8.807 8.230 0.238 0.137 0.557 16 N N 7.002 125.745 118.700 0.072 0.000 2.609 16 N HA -0.235 4.531 4.740 0.043 0.000 0.190 16 N C 0.033 175.561 175.510 0.031 0.000 1.157 16 N CA 2.291 55.366 53.050 0.040 0.000 0.918 16 N CB -0.076 38.422 38.487 0.019 0.000 0.978 16 N HN 0.627 9.047 8.380 0.066 0.000 0.448 17 E N -1.383 118.835 120.200 0.031 0.000 2.099 17 E HA -0.015 4.329 4.350 -0.010 0.000 0.191 17 E C -0.247 176.418 176.600 0.108 0.000 0.962 17 E CA 1.773 58.171 56.400 -0.003 0.000 0.826 17 E CB -0.384 29.179 29.700 -0.229 0.000 0.788 17 E HN 0.372 8.665 8.360 0.055 0.100 0.461 18 C N -5.866 113.558 119.300 0.207 0.000 2.937 18 C HA 0.593 5.161 4.460 0.181 0.000 0.426 18 C C 0.894 175.963 174.990 0.131 0.000 1.321 18 C CA -0.453 58.700 59.018 0.224 0.000 2.082 18 C CB 2.972 30.924 27.740 0.354 0.000 2.834 18 C HN -0.050 8.317 8.230 0.228 0.000 0.593 19 G N 1.081 109.953 108.800 0.121 0.000 2.175 19 G HA2 -0.291 3.768 3.960 0.057 0.000 0.182 19 G HA3 -0.291 3.693 3.960 0.039 0.000 0.182 19 G C -1.532 173.370 174.900 0.002 0.000 1.003 19 G CA -0.228 44.906 45.100 0.057 0.000 0.666 19 G HN 0.310 8.610 8.290 0.164 0.088 0.506 20 K N 2.594 122.991 120.400 -0.005 0.000 2.395 20 K HA -0.122 4.029 4.320 -0.281 0.000 0.283 20 K C -1.005 175.358 176.600 -0.395 0.000 1.068 20 K CA -0.576 55.553 56.287 -0.264 0.000 1.039 20 K CB -0.294 31.980 32.500 -0.376 0.000 0.924 20 K HN -0.699 7.613 8.250 0.104 0.000 0.468 21 A N 5.600 128.151 122.820 -0.448 0.000 2.331 21 A HA 0.152 4.467 4.320 -0.008 0.000 0.283 21 A C -1.674 175.570 177.584 -0.567 0.000 1.142 21 A CA 0.072 51.944 52.037 -0.274 0.000 0.812 21 A CB 1.239 20.167 19.000 -0.119 0.000 1.074 21 A HN -0.083 7.834 8.150 -0.389 0.000 0.497 22 F N 0.376 120.335 119.950 0.015 0.000 2.782 22 F HA 0.314 4.786 4.527 -0.092 0.000 0.366 22 F C -0.245 175.526 175.800 -0.049 0.000 1.171 22 F CA -1.610 56.373 58.000 -0.029 0.000 1.064 22 F CB 2.062 41.071 39.000 0.015 0.000 1.449 22 F HN -0.097 8.429 8.300 0.376 0.000 0.520 23 R N -1.093 119.469 120.500 0.104 0.000 2.146 23 R HA 0.033 4.308 4.340 -0.110 0.000 0.206 23 R C -0.690 175.257 176.300 -0.588 0.000 1.049 23 R CA 1.092 57.121 56.100 -0.118 0.000 1.029 23 R CB 0.654 30.957 30.300 0.005 0.000 0.949 23 R HN 0.333 8.745 8.270 0.237 0.000 0.471 24 S N -3.789 111.687 115.700 -0.373 0.000 2.599 24 S HA 0.316 4.073 4.470 -1.188 0.000 0.294 24 S C -0.715 173.748 174.600 -0.230 0.000 1.094 24 S CA -1.667 56.190 58.200 -0.573 0.000 0.931 24 S CB 3.346 66.397 63.200 -0.249 0.000 1.093 24 S HN -0.880 7.490 8.310 0.100 0.000 0.488 25 K N 2.032 122.480 120.400 0.080 0.000 2.147 25 K HA -0.271 4.250 4.320 0.335 0.000 0.205 25 K C 1.423 178.021 176.600 -0.004 0.000 1.049 25 K CA 3.160 59.581 56.287 0.224 0.000 0.936 25 K CB -0.279 32.369 32.500 0.246 0.000 0.722 25 K HN 0.485 8.792 8.250 0.095 0.000 0.446 26 S N -1.247 114.398 115.700 -0.091 0.000 2.399 26 S HA -0.249 4.155 4.470 -0.110 0.000 0.231 26 S C 1.629 176.112 174.600 -0.195 0.000 1.022 26 S CA 2.929 61.029 58.200 -0.166 0.000 0.983 26 S CB -0.948 62.102 63.200 -0.250 0.000 0.803 26 S HN 0.095 8.322 8.310 -0.100 0.023 0.480 27 Y N 0.868 121.059 120.300 -0.181 0.000 2.314 27 Y HA -0.181 4.278 4.550 -0.152 0.000 0.293 27 Y C 1.542 176.991 175.900 -0.751 0.000 1.129 27 Y CA 2.311 60.248 58.100 -0.272 0.000 1.201 27 Y CB -0.001 38.407 38.460 -0.088 0.000 0.999 27 Y HN -0.665 7.408 8.280 -0.130 0.129 0.541 28 L N -0.834 119.985 121.223 -0.673 0.000 2.179 28 L HA -0.180 2.984 4.340 -1.960 0.000 0.208 28 L C 1.318 178.015 176.870 -0.287 0.000 1.096 28 L CA 2.269 56.569 54.840 -0.900 0.000 0.779 28 L CB -0.017 41.811 42.059 -0.385 0.000 0.922 28 L HN -0.773 7.163 8.230 -0.324 0.100 0.443 29 I N -0.509 119.973 120.570 -0.148 0.000 2.202 29 I HA -0.521 3.635 4.170 -0.023 0.000 0.242 29 I C 1.781 177.887 176.117 -0.019 0.000 1.091 29 I CA 4.900 66.169 61.300 -0.051 0.000 1.368 29 I CB 0.115 38.090 38.000 -0.041 0.000 1.058 29 I HN -0.041 8.076 8.210 -0.156 0.000 0.410 30 I N -4.574 115.980 120.570 -0.027 0.000 2.916 30 I HA -0.379 3.798 4.170 0.012 0.000 0.267 30 I C 0.308 176.466 176.117 0.068 0.000 1.263 30 I CA 2.845 64.156 61.300 0.019 0.000 1.471 30 I CB -0.265 37.754 38.000 0.032 0.000 1.089 30 I HN -0.721 7.451 8.210 -0.063 0.000 0.468 31 H N 0.538 119.575 119.070 -0.055 0.000 2.361 31 H HA 0.034 4.638 4.556 0.081 0.000 0.308 31 H C 2.006 177.412 175.328 0.129 0.000 1.053 31 H CA 2.925 58.996 56.048 0.039 0.000 1.377 31 H CB 1.182 30.960 29.762 0.026 0.000 1.434 31 H HN -0.665 7.454 8.280 0.038 0.183 0.548 32 T N 2.984 117.719 114.554 0.301 0.000 2.848 32 T HA -0.385 4.218 4.350 0.423 0.000 0.269 32 T C 0.945 175.711 174.700 0.110 0.000 1.081 32 T CA 4.013 66.260 62.100 0.245 0.000 1.125 32 T CB -0.129 68.812 68.868 0.121 0.000 0.848 32 T HN 0.342 8.643 8.240 0.284 0.110 0.503 33 R N -1.222 119.309 120.500 0.051 0.000 2.093 33 R HA -0.050 4.310 4.340 0.034 0.000 0.224 33 R C 2.105 178.412 176.300 0.012 0.000 1.101 33 R CA 2.436 58.553 56.100 0.028 0.000 0.979 33 R CB -0.708 29.601 30.300 0.015 0.000 0.877 33 R HN -0.504 7.731 8.270 0.050 0.065 0.441 34 T N 2.365 116.888 114.554 -0.052 0.000 2.778 34 T HA -0.382 3.931 4.350 -0.060 0.000 0.269 34 T C 0.466 175.107 174.700 -0.097 0.000 1.050 34 T CA 3.662 65.699 62.100 -0.105 0.000 1.137 34 T CB -0.767 67.977 68.868 -0.208 0.000 0.860 34 T HN 0.127 8.213 8.240 -0.072 0.111 0.468 35 H N -1.635 117.349 119.070 -0.143 0.000 2.520 35 H HA -0.202 4.307 4.556 -0.078 0.000 0.295 35 H C 2.151 177.454 175.328 -0.042 0.000 1.096 35 H CA 2.387 58.387 56.048 -0.079 0.000 1.249 35 H CB -0.120 29.615 29.762 -0.046 0.000 1.365 35 H HN -0.570 7.728 8.280 0.067 0.022 0.556 36 T N -3.717 110.875 114.554 0.063 0.000 3.500 36 T HA -0.007 4.369 4.350 0.044 0.000 0.244 36 T C 0.179 174.883 174.700 0.007 0.000 0.962 36 T CA -0.808 61.312 62.100 0.034 0.000 0.932 36 T CB -0.948 67.935 68.868 0.024 0.000 1.096 36 T HN -0.113 7.968 8.240 0.054 0.191 0.617 37 G N 0.191 108.986 108.800 -0.008 0.000 4.125 37 G HA2 0.253 4.206 3.960 -0.013 0.000 0.301 37 G HA3 0.253 4.192 3.960 -0.035 0.000 0.301 37 G C -0.562 174.331 174.900 -0.012 0.000 1.273 37 G CA -0.420 44.669 45.100 -0.018 0.000 1.095 37 G HN -0.424 7.736 8.290 -0.009 0.125 0.582 38 E N -0.082 120.118 120.200 0.000 0.000 2.228 38 E HA 0.155 4.505 4.350 -0.001 0.000 0.197 38 E C 0.670 177.271 176.600 0.003 0.000 0.909 38 E CA 0.271 56.673 56.400 0.003 0.000 0.911 38 E CB 0.998 30.705 29.700 0.012 0.000 0.887 38 E HN -0.087 8.203 8.360 0.006 0.074 0.481 39 S N -0.984 114.719 115.700 0.005 0.000 2.369 39 S HA -0.278 4.194 4.470 0.004 0.000 0.225 39 S C 2.076 176.677 174.600 0.001 0.000 1.043 39 S CA 2.210 60.412 58.200 0.004 0.000 1.074 39 S CB -0.154 63.049 63.200 0.004 0.000 0.962 39 S HN -0.188 8.126 8.310 0.007 0.000 0.433 40 G N 1.716 110.516 108.800 -0.000 0.000 2.900 40 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.212 40 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.212 40 G C -1.783 173.116 174.900 -0.002 0.000 1.359 40 G CA -0.055 45.044 45.100 -0.002 0.000 0.800 40 G HN 0.365 8.654 8.290 -0.000 0.000 0.680 41 P HA 0.091 4.510 4.420 -0.003 0.000 0.271 41 P C -1.862 175.437 177.300 -0.002 0.000 1.216 41 P CA 0.085 63.183 63.100 -0.003 0.000 0.776 41 P CB 0.692 32.389 31.700 -0.006 0.000 0.881 42 S N -0.315 115.385 115.700 -0.001 0.000 2.661 42 S HA 0.188 4.658 4.470 0.000 0.000 0.268 42 S C -1.031 173.570 174.600 0.000 0.000 1.162 42 S CA -0.675 57.525 58.200 0.000 0.000 0.817 42 S CB 1.830 65.030 63.200 0.001 0.000 1.141 42 S HN -0.206 8.103 8.310 -0.001 0.000 0.477 43 S N 0.951 116.652 115.700 0.001 0.000 2.568 43 S HA 0.367 4.838 4.470 0.000 0.000 0.293 43 S C 0.515 175.116 174.600 0.001 0.000 1.089 43 S CA -0.362 57.839 58.200 0.001 0.000 0.945 43 S CB 0.302 63.502 63.200 0.001 0.000 1.077 43 S HN 0.131 8.442 8.310 0.001 0.000 0.485 44 G N 0.000 108.801 108.800 0.001 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 0.001 0.000 0.000 44 G HN 0.000 8.290 8.290 0.001 0.000 0.000