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 2en0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQKP YVCNECGKAF GLKSQLIIHE RIHTGESGPS 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 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 2.890 118.582 115.700 -0.013 0.000 2.552 2 S HA 0.110 4.569 4.470 -0.018 0.000 0.289 2 S C 1.593 176.180 174.600 -0.022 0.000 1.304 2 S CA -0.811 57.378 58.200 -0.018 0.000 1.063 2 S CB 1.216 64.404 63.200 -0.020 0.000 0.848 2 S HN -0.300 8.002 8.310 -0.012 0.000 0.499 3 S N 2.763 118.446 115.700 -0.028 0.000 2.387 3 S HA -0.193 4.262 4.470 -0.024 0.000 0.230 3 S C 0.542 175.118 174.600 -0.040 0.000 1.035 3 S CA 1.366 59.546 58.200 -0.033 0.000 1.014 3 S CB 0.270 63.444 63.200 -0.044 0.000 0.836 3 S HN 0.263 8.556 8.310 -0.028 0.000 0.466 4 G N 1.257 110.028 108.800 -0.047 0.000 3.561 4 G HA2 -0.067 3.873 3.960 -0.035 0.000 0.248 4 G HA3 -0.067 3.859 3.960 -0.058 0.000 0.248 4 G C -2.196 172.674 174.900 -0.050 0.000 3.909 4 G CA -0.076 44.996 45.100 -0.048 0.000 0.463 4 G HN -0.434 7.817 8.290 -0.047 0.011 0.270 5 S N 0.546 116.224 115.700 -0.037 0.000 2.596 5 S HA 0.199 4.644 4.470 -0.041 0.000 0.248 5 S C -0.638 173.947 174.600 -0.026 0.000 1.162 5 S CA 0.090 58.269 58.200 -0.033 0.000 1.185 5 S CB -0.283 62.901 63.200 -0.027 0.000 0.833 5 S HN 0.189 8.481 8.310 -0.030 0.000 0.472 6 S N 1.050 116.734 115.700 -0.026 0.000 2.652 6 S HA 0.193 4.653 4.470 -0.015 0.000 0.273 6 S C -1.415 173.177 174.600 -0.014 0.000 1.172 6 S CA -0.026 58.164 58.200 -0.017 0.000 1.009 6 S CB 0.647 63.840 63.200 -0.013 0.000 1.094 6 S HN -0.725 7.473 8.310 -0.032 0.093 0.471 7 G N 4.855 113.649 108.800 -0.010 0.000 2.521 7 G HA2 -0.134 3.828 3.960 0.003 0.000 0.589 7 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.589 7 G C -1.939 172.962 174.900 0.002 0.000 1.501 7 G CA -0.715 44.385 45.100 -0.001 0.000 0.887 7 G HN -0.319 7.965 8.290 -0.010 0.000 0.654 8 Q N 0.527 120.334 119.800 0.012 0.000 2.286 8 Q HA -0.044 4.299 4.340 0.005 0.000 0.267 8 Q C -0.658 175.366 176.000 0.040 0.000 1.028 8 Q CA -0.182 55.631 55.803 0.016 0.000 0.901 8 Q CB 0.431 29.178 28.738 0.016 0.000 1.183 8 Q HN 0.232 8.511 8.270 0.015 0.000 0.392 9 K N 7.263 127.684 120.400 0.034 0.000 2.579 9 K HA 0.385 4.792 4.320 0.146 0.000 0.225 9 K C -1.579 175.060 176.600 0.065 0.000 0.992 9 K CA -2.130 54.205 56.287 0.081 0.000 1.018 9 K CB 0.062 32.583 32.500 0.036 0.000 1.249 9 K HN 0.408 8.665 8.250 0.012 0.000 0.489 10 P HA -0.102 4.266 4.420 -0.087 0.000 0.217 10 P C -0.345 176.876 177.300 -0.132 0.000 1.151 10 P CA 0.978 64.001 63.100 -0.128 0.000 0.828 10 P CB 0.603 32.114 31.700 -0.314 0.000 0.788 11 Y N -0.949 119.403 120.300 0.087 0.000 2.680 11 Y HA -0.127 4.478 4.550 0.091 0.000 0.356 11 Y C -1.140 174.873 175.900 0.189 0.000 1.122 11 Y CA 0.263 58.439 58.100 0.125 0.000 1.509 11 Y CB -1.564 36.981 38.460 0.140 0.000 1.245 11 Y HN -0.556 7.877 8.280 0.253 0.000 0.513 12 V N 2.739 122.786 119.914 0.222 0.000 2.483 12 V HA 0.280 4.707 4.120 0.224 -0.173 0.295 12 V C -0.527 175.696 176.094 0.215 0.000 1.035 12 V CA -1.900 60.516 62.300 0.193 0.000 0.896 12 V CB 2.066 33.941 31.823 0.087 0.000 0.986 12 V HN -0.148 8.125 8.190 0.137 0.000 0.447 13 C N 7.179 126.638 119.300 0.264 0.000 2.576 13 C HA -0.051 4.557 4.460 0.246 0.000 0.401 13 C C 0.371 175.445 174.990 0.139 0.000 1.314 13 C CA 0.351 59.527 59.018 0.262 0.000 1.855 13 C CB 0.302 28.301 27.740 0.432 0.000 2.537 13 C HN 0.522 8.787 8.230 0.270 0.127 0.578 14 N N 7.072 125.823 118.700 0.084 0.000 2.461 14 N HA -0.056 4.702 4.740 0.031 0.000 0.188 14 N C 0.193 175.682 175.510 -0.036 0.000 1.134 14 N CA 1.743 54.808 53.050 0.025 0.000 0.878 14 N CB -0.000 38.497 38.487 0.017 0.000 0.972 14 N HN 0.710 9.148 8.380 0.097 0.000 0.456 15 E N -1.173 118.971 120.200 -0.093 0.000 2.099 15 E HA -0.015 4.173 4.350 -0.269 0.000 0.191 15 E C 0.282 176.766 176.600 -0.192 0.000 0.962 15 E CA 2.015 58.214 56.400 -0.335 0.000 0.826 15 E CB 0.360 29.413 29.700 -1.079 0.000 0.788 15 E HN 0.194 8.471 8.360 -0.009 0.077 0.461 16 C N -4.694 114.613 119.300 0.011 0.000 2.553 16 C HA 0.474 4.973 4.460 0.065 0.000 0.447 16 C C 0.288 175.335 174.990 0.096 0.000 1.351 16 C CA -0.638 58.449 59.018 0.116 0.000 2.354 16 C CB 1.779 29.694 27.740 0.291 0.000 2.905 16 C HN 0.089 8.378 8.230 0.097 0.000 0.554 17 G N 0.736 109.606 108.800 0.116 0.000 2.155 17 G HA2 -0.321 3.836 3.960 0.068 0.000 0.135 17 G HA3 -0.321 3.664 3.960 0.042 0.000 0.135 17 G C -1.327 173.594 174.900 0.035 0.000 1.023 17 G CA -0.364 44.777 45.100 0.068 0.000 0.688 17 G HN -0.171 8.224 8.290 0.176 0.000 0.499 18 K N 0.758 121.192 120.400 0.058 0.000 2.234 18 K HA 0.145 4.337 4.320 -0.212 0.000 0.282 18 K C -1.435 175.034 176.600 -0.218 0.000 1.039 18 K CA -0.936 55.250 56.287 -0.168 0.000 0.928 18 K CB 1.408 33.708 32.500 -0.333 0.000 1.039 18 K HN -0.680 7.677 8.250 0.178 0.000 0.470 19 A N 5.222 127.806 122.820 -0.392 0.000 2.306 19 A HA 0.535 5.088 4.320 0.051 -0.202 0.314 19 A C -1.046 176.211 177.584 -0.546 0.000 1.164 19 A CA -1.192 50.708 52.037 -0.228 0.000 0.822 19 A CB 1.545 20.482 19.000 -0.106 0.000 1.130 19 A HN 0.339 8.254 8.150 -0.393 0.000 0.496 20 F N 1.233 121.219 119.950 0.060 0.000 2.553 20 F HA 0.159 4.687 4.527 0.001 0.000 0.335 20 F C 0.613 176.482 175.800 0.115 0.000 1.148 20 F CA -0.802 57.221 58.000 0.038 0.000 0.963 20 F CB 2.288 41.278 39.000 -0.017 0.000 1.217 20 F HN 0.656 9.086 8.300 0.399 0.110 0.441 21 G N 1.980 110.896 108.800 0.194 0.000 2.549 21 G HA2 -0.309 3.922 3.960 0.213 0.000 0.222 21 G HA3 -0.309 3.721 3.960 0.117 0.000 0.222 21 G C -0.988 174.033 174.900 0.202 0.000 1.100 21 G CA 1.197 46.410 45.100 0.189 0.000 0.739 21 G HN 0.417 8.770 8.290 0.105 0.000 0.577 22 L N -3.216 118.042 121.223 0.059 0.000 2.319 22 L HA 0.128 4.361 4.340 -0.178 0.000 0.267 22 L C -0.106 176.253 176.870 -0.852 0.000 1.011 22 L CA -1.902 52.796 54.840 -0.238 0.000 0.818 22 L CB 2.561 44.545 42.059 -0.124 0.000 1.316 22 L HN -0.695 7.542 8.230 0.129 0.070 0.432 23 K N 1.972 121.604 120.400 -1.280 0.000 1.975 23 K HA -0.348 2.624 4.320 -2.247 0.000 0.210 23 K C 1.534 177.815 176.600 -0.532 0.000 1.041 23 K CA 3.796 59.267 56.287 -1.360 0.000 0.942 23 K CB 0.167 32.255 32.500 -0.687 0.000 0.729 23 K HN 0.521 8.280 8.250 -0.819 0.000 0.439 24 S N -0.816 114.687 115.700 -0.328 0.000 2.392 24 S HA -0.380 3.987 4.470 -0.172 0.000 0.232 24 S C 1.714 176.173 174.600 -0.234 0.000 1.041 24 S CA 4.123 62.199 58.200 -0.207 0.000 1.026 24 S CB -0.909 62.208 63.200 -0.137 0.000 0.845 24 S HN 0.391 8.517 8.310 -0.307 0.000 0.465 25 Q N -0.996 118.655 119.800 -0.249 0.000 2.112 25 Q HA -0.244 4.001 4.340 -0.159 0.000 0.206 25 Q C 2.721 178.334 176.000 -0.644 0.000 0.987 25 Q CA 2.732 58.387 55.803 -0.245 0.000 0.858 25 Q CB -0.697 28.026 28.738 -0.025 0.000 0.905 25 Q HN 0.343 8.449 8.270 -0.249 0.015 0.420 26 L N -0.117 120.670 121.223 -0.728 0.000 2.095 26 L HA -0.156 2.947 4.340 -2.062 0.000 0.204 26 L C 1.384 178.007 176.870 -0.412 0.000 1.080 26 L CA 2.475 56.757 54.840 -0.930 0.000 0.759 26 L CB -0.154 41.707 42.059 -0.329 0.000 0.914 26 L HN -0.106 7.720 8.230 -0.481 0.115 0.439 27 I N -0.038 120.381 120.570 -0.252 0.000 2.194 27 I HA -0.500 3.839 4.170 -0.086 -0.220 0.246 27 I C 2.620 178.659 176.117 -0.130 0.000 1.093 27 I CA 4.174 65.392 61.300 -0.136 0.000 1.355 27 I CB -0.259 37.678 38.000 -0.105 0.000 1.046 27 I HN -0.536 7.440 8.210 -0.268 0.073 0.413 28 I N -3.072 117.403 120.570 -0.159 0.000 2.315 28 I HA -0.530 3.584 4.170 -0.092 0.000 0.248 28 I C 1.340 177.391 176.117 -0.110 0.000 1.117 28 I CA 3.651 64.881 61.300 -0.115 0.000 1.404 28 I CB -0.322 37.620 38.000 -0.096 0.000 1.071 28 I HN -0.064 8.021 8.210 -0.200 0.005 0.419 29 H N -0.113 118.794 119.070 -0.272 0.000 2.299 29 H HA -0.250 4.234 4.556 -0.120 0.000 0.302 29 H C 2.128 177.382 175.328 -0.124 0.000 1.078 29 H CA 3.527 59.454 56.048 -0.203 0.000 1.323 29 H CB 0.522 30.082 29.762 -0.337 0.000 1.381 29 H HN -0.803 7.226 8.280 -0.238 0.109 0.498 30 E N -0.879 119.271 120.200 -0.083 0.000 2.284 30 E HA -0.446 4.023 4.350 0.199 0.000 0.200 30 E C 2.100 178.650 176.600 -0.083 0.000 1.008 30 E CA 3.535 59.947 56.400 0.020 0.000 0.829 30 E CB -0.696 29.051 29.700 0.079 0.000 0.744 30 E HN 0.258 8.598 8.360 -0.033 0.000 0.491 31 R N -1.999 118.417 120.500 -0.140 0.000 2.105 31 R HA -0.287 4.011 4.340 -0.071 0.000 0.239 31 R C 2.670 178.861 176.300 -0.182 0.000 1.135 31 R CA 2.692 58.719 56.100 -0.122 0.000 0.967 31 R CB -0.641 29.596 30.300 -0.105 0.000 0.861 31 R HN -0.080 7.939 8.270 -0.140 0.166 0.442 32 I N -5.745 114.617 120.570 -0.346 0.000 2.315 32 I HA -0.437 3.577 4.170 -0.261 0.000 0.251 32 I C 0.349 176.235 176.117 -0.384 0.000 1.125 32 I CA 3.186 64.236 61.300 -0.417 0.000 1.392 32 I CB -0.146 37.477 38.000 -0.629 0.000 1.065 32 I HN 0.123 7.955 8.210 -0.416 0.128 0.424 33 H N -2.797 116.204 119.070 -0.116 0.000 2.399 33 H HA 0.054 4.578 4.556 -0.053 0.000 0.300 33 H C 2.764 178.064 175.328 -0.045 0.000 1.048 33 H CA 1.912 57.921 56.048 -0.065 0.000 1.370 33 H CB 0.777 30.510 29.762 -0.049 0.000 1.428 33 H HN -0.257 7.632 8.280 -0.415 0.143 0.534 34 T N -0.969 113.622 114.554 0.061 0.000 2.685 34 T HA -0.357 4.017 4.350 0.040 0.000 0.268 34 T C 1.011 175.715 174.700 0.007 0.000 1.034 34 T CA 2.498 64.613 62.100 0.026 0.000 1.149 34 T CB 0.531 69.399 68.868 0.001 0.000 0.860 34 T HN -0.337 7.929 8.240 0.044 0.000 0.449 35 G N 1.163 109.954 108.800 -0.016 0.000 1.959 35 G HA2 -0.121 3.833 3.960 -0.009 0.000 0.289 35 G HA3 -0.121 3.831 3.960 -0.014 0.000 0.289 35 G C -2.572 172.306 174.900 -0.035 0.000 1.705 35 G CA 0.268 45.358 45.100 -0.018 0.000 0.913 35 G HN -0.648 7.610 8.290 -0.036 0.009 0.686 36 E N 7.051 127.230 120.200 -0.036 0.000 2.063 36 E HA 0.325 4.645 4.350 -0.050 0.000 0.265 36 E C -0.284 176.299 176.600 -0.027 0.000 0.919 36 E CA -1.857 54.517 56.400 -0.042 0.000 0.756 36 E CB 0.567 30.235 29.700 -0.054 0.000 1.120 36 E HN 0.101 8.445 8.360 -0.026 0.000 0.414 37 S N 3.372 119.057 115.700 -0.025 0.000 3.368 37 S HA -0.315 4.145 4.470 -0.017 0.000 0.381 37 S C -0.213 174.379 174.600 -0.013 0.000 0.975 37 S CA 0.693 58.883 58.200 -0.018 0.000 1.199 37 S CB -0.648 62.542 63.200 -0.017 0.000 0.902 37 S HN 0.294 8.587 8.310 -0.029 0.000 0.472 38 G N -0.400 108.392 108.800 -0.012 0.000 2.603 38 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.686 38 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.686 38 G C -3.068 171.828 174.900 -0.006 0.000 1.286 38 G CA -0.723 44.373 45.100 -0.008 0.000 0.871 38 G HN -0.232 8.032 8.290 -0.015 0.017 0.568 39 P HA 0.199 4.621 4.420 0.003 0.000 0.269 39 P C 0.145 177.446 177.300 0.001 0.000 1.252 39 P CA -0.223 62.878 63.100 0.001 0.000 0.780 39 P CB 0.474 32.176 31.700 0.003 0.000 0.829 40 S N 4.393 120.094 115.700 0.003 0.000 2.406 40 S HA -0.438 4.032 4.470 -0.001 0.000 0.242 40 S C 0.984 175.587 174.600 0.004 0.000 1.079 40 S CA 1.923 60.124 58.200 0.003 0.000 1.133 40 S CB -0.381 62.824 63.200 0.008 0.000 1.005 40 S HN 0.172 8.485 8.310 0.004 0.000 0.443 41 S N 4.421 120.124 115.700 0.006 0.000 2.519 41 S HA -0.111 4.362 4.470 0.005 0.000 0.310 41 S C -0.568 174.034 174.600 0.003 0.000 1.201 41 S CA 0.880 59.083 58.200 0.005 0.000 1.179 41 S CB -0.376 62.828 63.200 0.006 0.000 1.104 41 S HN -0.111 8.203 8.310 0.007 0.000 0.527 42 G N 0.000 108.802 108.800 0.003 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 42 G CA 0.000 45.101 45.100 0.001 0.000 0.502 42 G HN 0.000 8.292 8.290 0.003 0.000 0.925