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 2bic_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPLYcQAIG cPTLYSEANL AVSKEcRDQG KLGDDFHRcc EEQcGSTTPA DATA SEQUENCE SA 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 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 1 E C 0.000 176.592 176.600 -0.013 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 2 D N 2.881 123.261 120.400 -0.033 0.000 2.440 2 D HA 0.337 4.969 4.640 -0.014 0.000 0.252 2 D C -2.489 173.750 176.300 -0.101 0.000 1.180 2 D CA -1.010 52.965 54.000 -0.042 0.000 0.894 2 D CB 1.111 41.886 40.800 -0.040 0.000 1.111 2 D HN -0.278 8.068 8.370 -0.041 0.000 0.544 3 P HA -0.042 4.185 4.420 -0.321 0.000 0.267 3 P C -1.164 175.845 177.300 -0.484 0.000 1.209 3 P CA -0.537 62.361 63.100 -0.337 0.000 0.763 3 P CB 0.727 32.268 31.700 -0.264 0.000 0.816 4 L N 6.136 127.038 121.223 -0.535 0.000 2.282 4 L HA 0.163 4.324 4.340 -0.299 0.000 0.287 4 L C -1.689 174.947 176.870 -0.390 0.000 1.075 4 L CA -0.097 54.510 54.840 -0.389 0.000 0.839 4 L CB -0.056 41.831 42.059 -0.286 0.000 1.219 4 L HN -0.029 7.917 8.230 -0.474 0.000 0.434 5 Y N 4.551 124.824 120.300 -0.045 0.000 2.633 5 Y HA 0.153 4.745 4.550 0.070 0.000 0.339 5 Y C -0.629 175.257 175.900 -0.024 0.000 1.045 5 Y CA -2.167 55.928 58.100 -0.008 0.000 1.098 5 Y CB 2.966 41.394 38.460 -0.053 0.000 1.296 5 Y HN -0.585 7.615 8.280 -0.134 0.000 0.494 6 c N 1.745 120.467 118.600 0.203 0.000 2.605 6 c HA 0.134 4.776 4.570 0.119 0.000 0.404 6 c C -0.982 173.132 174.090 0.039 0.000 1.284 6 c CA -0.288 56.111 56.329 0.117 0.000 2.199 6 c CB 1.141 43.721 42.510 0.118 0.000 2.647 6 c HN 0.418 8.803 8.230 0.258 0.000 0.604 7 Q N 5.896 125.712 119.800 0.027 0.000 3.429 7 Q HA 0.223 4.559 4.340 -0.007 0.000 0.237 7 Q C -1.715 174.300 176.000 0.025 0.000 0.932 7 Q CA -0.907 54.899 55.803 0.005 0.000 0.731 7 Q CB 0.668 29.395 28.738 -0.018 0.000 1.383 7 Q HN 0.244 8.542 8.270 0.047 0.000 0.446 8 A N 2.980 125.817 122.820 0.028 0.000 2.336 8 A HA 0.294 4.651 4.320 0.062 0.000 0.291 8 A C -0.063 177.537 177.584 0.026 0.000 1.266 8 A CA -0.987 51.072 52.037 0.037 0.000 0.891 8 A CB 1.033 20.044 19.000 0.017 0.000 1.366 8 A HN -0.243 7.919 8.150 0.019 0.000 0.507 9 I N -1.364 119.223 120.570 0.028 0.000 2.141 9 I HA -0.234 3.950 4.170 0.025 0.000 0.236 9 I C 1.969 178.093 176.117 0.012 0.000 1.071 9 I CA 1.469 62.783 61.300 0.023 0.000 1.345 9 I CB -0.671 37.347 38.000 0.030 0.000 1.066 9 I HN 0.342 8.573 8.210 0.035 0.000 0.406 10 G N 0.432 109.235 108.800 0.004 0.000 2.425 10 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.213 10 G HA3 -0.206 3.755 3.960 0.002 0.000 0.213 10 G C -0.094 174.804 174.900 -0.004 0.000 1.201 10 G CA 0.119 45.218 45.100 -0.001 0.000 0.799 10 G HN 0.028 8.320 8.290 0.003 0.000 0.534 11 c N 2.375 120.970 118.600 -0.009 0.000 2.731 11 c HA -0.222 4.339 4.570 -0.015 0.000 0.396 11 c C -1.364 172.721 174.090 -0.009 0.000 1.259 11 c CA -1.363 54.959 56.329 -0.012 0.000 1.783 11 c CB -1.899 40.603 42.510 -0.013 0.000 2.654 11 c HN -0.378 7.844 8.230 -0.013 0.000 0.647 12 P HA -0.128 4.286 4.420 -0.009 0.000 0.266 12 P C -0.391 176.898 177.300 -0.018 0.000 1.186 12 P CA 0.404 63.495 63.100 -0.015 0.000 0.767 12 P CB 0.608 32.294 31.700 -0.024 0.000 0.820 13 T N 0.973 115.521 114.554 -0.010 0.000 2.802 13 T HA -0.186 4.157 4.350 -0.012 0.000 0.305 13 T C 2.024 176.695 174.700 -0.048 0.000 1.053 13 T CA -0.250 61.844 62.100 -0.011 0.000 1.058 13 T CB 1.088 69.967 68.868 0.018 0.000 0.988 13 T HN -0.054 8.184 8.240 -0.003 0.000 0.539 14 L N 2.472 123.636 121.223 -0.098 0.000 2.012 14 L HA -0.141 4.225 4.340 -0.182 -0.136 0.210 14 L C -0.314 176.349 176.870 -0.346 0.000 1.073 14 L CA 2.296 56.978 54.840 -0.263 0.000 0.748 14 L CB 0.461 42.269 42.059 -0.419 0.000 0.891 14 L HN 0.464 8.658 8.230 -0.062 0.000 0.431 15 Y N -3.990 116.318 120.300 0.014 0.000 2.867 15 Y HA 0.015 4.565 4.550 -0.000 0.000 0.351 15 Y C -0.841 175.051 175.900 -0.014 0.000 1.046 15 Y CA -1.421 56.681 58.100 0.003 0.000 1.520 15 Y CB -1.004 37.465 38.460 0.015 0.000 1.337 15 Y HN -0.190 8.092 8.280 0.002 0.000 0.525 16 S N 0.199 115.928 115.700 0.047 0.000 2.638 16 S HA 0.243 4.741 4.470 0.046 0.000 0.298 16 S C 0.870 175.463 174.600 -0.012 0.000 1.111 16 S CA -2.161 56.054 58.200 0.024 0.000 1.027 16 S CB 2.740 65.944 63.200 0.007 0.000 1.064 16 S HN -0.766 7.447 8.310 -0.012 0.089 0.525 17 E N 2.817 123.012 120.200 -0.009 0.000 2.110 17 E HA -0.290 4.042 4.350 -0.030 0.000 0.193 17 E C 1.554 178.128 176.600 -0.043 0.000 0.988 17 E CA 3.178 59.563 56.400 -0.024 0.000 0.804 17 E CB -0.524 29.168 29.700 -0.013 0.000 0.745 17 E HN 0.726 9.088 8.360 0.004 0.000 0.458 18 A N -1.412 121.387 122.820 -0.036 0.000 2.015 18 A HA -0.160 4.136 4.320 -0.039 0.000 0.219 18 A C 1.592 179.138 177.584 -0.062 0.000 1.163 18 A CA 2.452 54.464 52.037 -0.041 0.000 0.646 18 A CB -1.009 17.974 19.000 -0.028 0.000 0.806 18 A HN 0.151 8.287 8.150 -0.024 0.000 0.448 19 N N -0.892 117.762 118.700 -0.078 0.000 2.166 19 N HA -0.256 4.437 4.740 -0.079 0.000 0.186 19 N C 1.977 177.371 175.510 -0.193 0.000 1.019 19 N CA 3.181 56.164 53.050 -0.112 0.000 0.856 19 N CB 0.051 38.468 38.487 -0.117 0.000 0.993 19 N HN -0.729 7.488 8.380 -0.063 0.125 0.426 20 L N -0.941 120.137 121.223 -0.242 0.000 2.079 20 L HA -0.212 3.735 4.340 -0.654 0.000 0.210 20 L C 2.376 179.128 176.870 -0.197 0.000 1.081 20 L CA 3.225 57.858 54.840 -0.346 0.000 0.752 20 L CB -1.584 40.324 42.059 -0.252 0.000 0.896 20 L HN -0.620 7.503 8.230 -0.179 0.000 0.433 21 A N -1.377 121.376 122.820 -0.112 0.000 1.855 21 A HA -0.197 4.093 4.320 -0.051 0.000 0.215 21 A C 2.447 180.004 177.584 -0.046 0.000 1.191 21 A CA 2.956 54.956 52.037 -0.062 0.000 0.613 21 A CB -0.810 18.164 19.000 -0.044 0.000 0.829 21 A HN -0.632 7.444 8.150 -0.107 0.010 0.442 22 V N -1.397 118.488 119.914 -0.048 0.000 2.453 22 V HA -0.097 4.198 4.120 -0.021 -0.188 0.247 22 V C 1.506 177.599 176.094 -0.002 0.000 1.048 22 V CA 2.070 64.354 62.300 -0.026 0.000 1.049 22 V CB 0.047 31.854 31.823 -0.026 0.000 0.672 22 V HN -0.695 7.458 8.190 -0.061 0.000 0.457 23 S N 0.335 116.033 115.700 -0.003 0.000 2.406 23 S HA -0.274 4.271 4.470 0.125 0.000 0.228 23 S C 1.887 176.601 174.600 0.190 0.000 1.020 23 S CA 3.942 62.206 58.200 0.107 0.000 0.965 23 S CB -0.546 62.730 63.200 0.126 0.000 0.798 23 S HN 0.444 8.614 8.310 -0.061 0.104 0.488 24 K N 2.686 123.155 120.400 0.116 0.000 2.148 24 K HA -0.283 4.225 4.320 0.313 0.000 0.204 24 K C 2.090 178.741 176.600 0.087 0.000 1.050 24 K CA 3.419 59.807 56.287 0.167 0.000 0.942 24 K CB -0.208 32.352 32.500 0.101 0.000 0.724 24 K HN -0.593 7.656 8.250 -0.002 0.000 0.446 25 E N -0.387 119.835 120.200 0.036 0.000 2.051 25 E HA -0.345 4.005 4.350 0.000 0.000 0.192 25 E C 2.073 178.652 176.600 -0.035 0.000 0.991 25 E CA 3.290 59.689 56.400 -0.001 0.000 0.799 25 E CB -0.108 29.583 29.700 -0.014 0.000 0.748 25 E HN -0.516 7.842 8.360 0.029 0.020 0.449 26 c N -3.160 115.415 118.600 -0.043 0.000 2.440 26 c HA -0.105 4.338 4.570 -0.212 0.000 0.278 26 c C 1.373 175.301 174.090 -0.271 0.000 1.295 26 c CA 1.808 58.033 56.329 -0.174 0.000 1.738 26 c CB -1.439 40.988 42.510 -0.138 0.000 1.987 26 c HN -0.703 7.529 8.230 0.004 0.000 0.492 27 R N -0.181 120.323 120.500 0.007 0.000 2.081 27 R HA -0.341 4.156 4.340 0.261 0.000 0.235 27 R C 1.228 177.547 176.300 0.030 0.000 1.131 27 R CA 2.998 59.177 56.100 0.131 0.000 0.960 27 R CB 0.115 30.554 30.300 0.232 0.000 0.856 27 R HN -0.081 8.250 8.270 0.103 0.000 0.436 28 D N -3.449 116.957 120.400 0.010 0.000 2.144 28 D HA -0.181 4.470 4.640 0.019 0.000 0.199 28 D C 0.681 176.956 176.300 -0.041 0.000 0.984 28 D CA 2.137 56.136 54.000 -0.002 0.000 0.834 28 D CB 0.414 41.217 40.800 0.005 0.000 0.955 28 D HN -0.418 7.967 8.370 0.026 0.000 0.465 29 Q N -0.696 119.047 119.800 -0.095 0.000 2.296 29 Q HA -0.049 4.249 4.340 -0.070 0.000 0.262 29 Q C 0.957 176.872 176.000 -0.143 0.000 0.981 29 Q CA 0.151 55.886 55.803 -0.113 0.000 0.905 29 Q CB -0.100 28.556 28.738 -0.136 0.000 1.186 29 Q HN -0.752 7.451 8.270 -0.111 0.000 0.399 30 G N 5.145 113.900 108.800 -0.076 0.000 2.514 30 G HA2 -0.388 3.531 3.960 -0.068 0.000 0.265 30 G HA3 -0.388 3.559 3.960 -0.022 0.000 0.265 30 G C -1.654 173.250 174.900 0.007 0.000 1.150 30 G CA 0.654 45.728 45.100 -0.044 0.000 0.959 30 G HN 0.320 8.577 8.290 -0.054 0.000 0.556 31 K N -0.151 120.292 120.400 0.072 0.000 3.156 31 K HA 0.027 4.430 4.320 0.139 0.000 0.253 31 K C -1.717 175.048 176.600 0.276 0.000 2.437 31 K CA -0.120 56.250 56.287 0.139 0.000 1.524 31 K CB 2.110 34.655 32.500 0.075 0.000 2.703 31 K HN -0.043 8.250 8.250 0.071 0.000 0.495 32 L N 0.053 121.406 121.223 0.217 0.000 2.611 32 L HA 0.290 4.830 4.340 0.334 0.000 0.263 32 L C -1.489 175.476 176.870 0.158 0.000 0.969 32 L CA 0.645 55.607 54.840 0.203 0.000 0.894 32 L CB -0.624 41.472 42.059 0.061 0.000 1.229 32 L HN -0.176 8.139 8.230 0.141 0.000 0.416 33 G N 4.427 113.362 108.800 0.224 0.000 2.680 33 G HA2 -0.016 4.006 3.960 0.104 0.000 0.092 33 G HA3 -0.016 3.997 3.960 0.089 0.000 0.092 33 G C -0.478 174.521 174.900 0.166 0.000 1.097 33 G CA 0.724 45.907 45.100 0.138 0.000 1.368 33 G HN -0.123 8.410 8.290 0.404 0.000 0.619 34 D N 0.960 121.434 120.400 0.123 0.000 2.214 34 D HA 0.019 4.732 4.640 0.121 0.000 0.217 34 D C 1.238 177.619 176.300 0.135 0.000 0.973 34 D CA 1.064 55.133 54.000 0.114 0.000 0.880 34 D CB 0.408 41.247 40.800 0.065 0.000 1.031 34 D HN 0.047 8.471 8.370 0.090 0.000 0.468 35 D N 0.412 120.834 120.400 0.037 0.000 2.968 35 D HA -0.411 4.186 4.640 -0.071 0.000 0.215 35 D C 1.607 177.862 176.300 -0.075 0.000 1.086 35 D CA 2.770 56.711 54.000 -0.098 0.000 0.891 35 D CB 0.079 40.696 40.800 -0.305 0.000 1.019 35 D HN 0.192 8.578 8.370 0.026 0.000 0.494 36 F N -3.889 116.089 119.950 0.046 0.000 2.106 36 F HA -0.407 4.139 4.527 0.032 0.000 0.299 36 F C 1.732 177.571 175.800 0.064 0.000 1.082 36 F CA 3.123 61.152 58.000 0.049 0.000 1.244 36 F CB -0.328 38.702 39.000 0.049 0.000 0.997 36 F HN -0.100 7.921 8.300 -0.464 0.000 0.486 37 H N -2.492 116.674 119.070 0.160 0.000 2.307 37 H HA -0.309 4.304 4.556 0.095 0.000 0.303 37 H C 2.171 177.526 175.328 0.045 0.000 1.073 37 H CA 3.279 59.380 56.048 0.090 0.000 1.338 37 H CB 0.607 30.412 29.762 0.071 0.000 1.389 37 H HN -0.479 7.985 8.280 0.351 0.027 0.503 38 R N -1.558 118.963 120.500 0.035 0.000 2.148 38 R HA -0.209 4.069 4.340 -0.103 0.000 0.223 38 R C 2.556 178.815 176.300 -0.069 0.000 1.088 38 R CA 2.766 58.843 56.100 -0.039 0.000 0.985 38 R CB -0.329 29.986 30.300 0.024 0.000 0.880 38 R HN -0.343 8.023 8.270 0.159 0.000 0.451 39 c N -1.699 116.863 118.600 -0.064 0.000 2.495 39 c HA 0.043 4.572 4.570 -0.069 0.000 0.275 39 c C 1.558 175.610 174.090 -0.063 0.000 1.392 39 c CA 1.305 57.588 56.329 -0.076 0.000 1.766 39 c CB -1.708 40.731 42.510 -0.118 0.000 1.933 39 c HN -0.052 8.062 8.230 -0.041 0.091 0.519 40 c N 0.987 119.555 118.600 -0.053 0.000 2.533 40 c HA 0.210 4.945 4.570 -0.028 -0.182 0.272 40 c C 1.360 175.392 174.090 -0.096 0.000 1.371 40 c CA 2.174 58.477 56.329 -0.043 0.000 1.758 40 c CB -0.741 41.780 42.510 0.018 0.000 1.972 40 c HN -0.410 7.583 8.230 -0.076 0.191 0.522 41 E N -0.654 119.441 120.200 -0.176 0.000 2.170 41 E HA -0.036 4.240 4.350 -0.123 0.000 0.191 41 E C 1.651 178.192 176.600 -0.099 0.000 0.981 41 E CA 1.999 58.300 56.400 -0.166 0.000 0.830 41 E CB -0.386 29.152 29.700 -0.270 0.000 0.775 41 E HN -0.205 7.984 8.360 -0.168 0.070 0.470 42 E N -1.007 119.142 120.200 -0.086 0.000 2.028 42 E HA -0.188 4.132 4.350 -0.049 0.000 0.190 42 E C 0.649 177.222 176.600 -0.045 0.000 0.984 42 E CA 1.886 58.252 56.400 -0.056 0.000 0.800 42 E CB 0.487 30.158 29.700 -0.048 0.000 0.758 42 E HN -0.673 7.519 8.360 -0.102 0.106 0.448 43 Q N 0.241 120.013 119.800 -0.046 0.000 2.503 43 Q HA 0.155 4.475 4.340 -0.032 0.000 0.227 43 Q C -0.820 175.158 176.000 -0.035 0.000 1.109 43 Q CA -0.969 54.812 55.803 -0.036 0.000 0.922 43 Q CB -1.071 27.647 28.738 -0.033 0.000 1.249 43 Q HN -0.517 7.619 8.270 -0.056 0.101 0.530 44 c N 3.483 122.063 118.600 -0.034 0.000 2.598 44 c HA 0.293 5.006 4.570 -0.033 -0.163 0.291 44 c C -0.495 173.581 174.090 -0.024 0.000 1.437 44 c CA -0.764 55.545 56.329 -0.032 0.000 1.864 44 c CB 0.800 43.288 42.510 -0.036 0.000 2.068 44 c HN -0.145 8.065 8.230 -0.033 0.000 0.618 45 G N -2.152 106.635 108.800 -0.022 0.000 3.482 45 G HA2 0.006 3.956 3.960 -0.017 0.000 0.120 45 G HA3 0.006 3.954 3.960 -0.020 0.000 0.120 45 G C -1.511 173.380 174.900 -0.016 0.000 1.169 45 G CA -0.080 45.009 45.100 -0.019 0.000 1.382 45 G HN -0.141 8.135 8.290 -0.023 0.000 0.629 46 S N 2.530 118.222 115.700 -0.014 0.000 2.400 46 S HA 0.110 4.573 4.470 -0.012 0.000 0.295 46 S C -0.012 174.581 174.600 -0.012 0.000 1.113 46 S CA -0.390 57.803 58.200 -0.012 0.000 1.064 46 S CB -0.063 63.132 63.200 -0.009 0.000 0.990 46 S HN 0.063 8.365 8.310 -0.013 0.000 0.502 47 T N 5.911 120.458 114.554 -0.013 0.000 2.889 47 T HA 0.165 4.507 4.350 -0.013 0.000 0.291 47 T C 0.327 175.021 174.700 -0.010 0.000 0.995 47 T CA -0.147 61.945 62.100 -0.012 0.000 1.092 47 T CB 0.847 69.707 68.868 -0.014 0.000 0.954 47 T HN 0.076 8.309 8.240 -0.013 0.000 0.506 48 T N 7.309 121.858 114.554 -0.009 0.000 2.856 48 T HA 0.330 4.675 4.350 -0.007 0.000 0.292 48 T C -1.727 172.969 174.700 -0.007 0.000 0.980 48 T CA -2.352 59.744 62.100 -0.007 0.000 1.091 48 T CB 0.973 69.837 68.868 -0.006 0.000 0.936 48 T HN 0.115 8.349 8.240 -0.010 0.000 0.503 49 P HA 0.105 4.521 4.420 -0.007 0.000 0.280 49 P C -1.776 175.521 177.300 -0.005 0.000 1.300 49 P CA -0.331 62.765 63.100 -0.006 0.000 0.785 49 P CB -0.422 31.275 31.700 -0.005 0.000 0.874 50 A N 4.880 127.697 122.820 -0.005 0.000 2.480 50 A HA 0.246 4.563 4.320 -0.004 0.000 0.289 50 A C -0.899 176.682 177.584 -0.005 0.000 1.044 50 A CA 0.308 52.342 52.037 -0.005 0.000 0.761 50 A CB 1.752 20.749 19.000 -0.005 0.000 1.289 50 A HN 0.075 8.221 8.150 -0.006 0.000 0.401 51 S N 3.349 119.047 115.700 -0.004 0.000 2.399 51 S HA 0.197 4.664 4.470 -0.005 0.000 0.301 51 S C 0.155 174.753 174.600 -0.004 0.000 1.093 51 S CA -0.006 58.192 58.200 -0.004 0.000 1.077 51 S CB 0.117 63.315 63.200 -0.004 0.000 0.980 51 S HN 0.332 8.640 8.310 -0.004 0.000 0.494 52 A N 0.000 122.818 122.820 -0.004 0.000 2.254 52 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 52 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 52 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 52 A HN 0.000 8.147 8.150 -0.005 0.000 0.486