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 2xnd_1_I DATA FIRST_RESID 1 DATA SEQUENCE VAYWRQAGLS YIRYSQICAK AVRDALKTEF KANAMKTSGS TIKIVKV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.915 176.094 -0.299 0.000 1.182 1 V CA 0.000 62.144 62.300 -0.260 0.000 1.235 1 V CB 0.000 31.716 31.823 -0.178 0.000 1.184 2 A N 3.957 126.451 122.820 -0.543 0.000 2.829 2 A HA 0.797 5.117 4.320 -0.000 0.000 0.248 2 A C 0.718 178.054 177.584 -0.414 0.000 1.654 2 A CA 0.605 52.326 52.037 -0.527 0.000 0.860 2 A CB 0.230 18.687 19.000 -0.905 0.000 1.696 2 A HN 1.488 nan 8.150 nan 0.000 0.576 3 Y N -2.003 118.118 120.300 -0.298 0.000 2.448 3 Y HA 0.039 4.588 4.550 -0.000 0.000 0.289 3 Y C 1.951 177.856 175.900 0.008 0.000 1.114 3 Y CA 0.607 58.663 58.100 -0.075 0.000 1.235 3 Y CB -0.477 38.025 38.460 0.071 0.000 1.045 3 Y HN 0.684 nan 8.280 nan 0.000 0.554 4 W N 1.243 122.264 121.300 -0.465 0.000 2.436 4 W HA 0.206 4.866 4.660 -0.000 0.000 0.284 4 W C 0.233 176.692 176.519 -0.100 0.000 1.225 4 W CA -0.256 56.948 57.345 -0.236 0.000 1.271 4 W CB -0.773 28.518 29.460 -0.281 0.000 1.114 4 W HN -0.132 nan 8.180 nan 0.000 0.559 5 R N 2.282 122.497 120.500 -0.476 0.000 2.491 5 R HA 0.046 4.386 4.340 -0.000 0.000 0.283 5 R C 0.818 177.015 176.300 -0.171 0.000 1.072 5 R CA 0.671 56.576 56.100 -0.325 0.000 1.048 5 R CB 1.143 31.119 30.300 -0.541 0.000 0.983 5 R HN 0.232 nan 8.270 nan 0.000 0.450 6 Q N 1.218 120.972 119.800 -0.078 0.000 3.367 6 Q HA -0.247 4.092 4.340 -0.000 0.000 0.180 6 Q C 0.678 176.684 176.000 0.010 0.000 1.072 6 Q CA 1.660 57.443 55.803 -0.033 0.000 1.061 6 Q CB -1.627 27.085 28.738 -0.043 0.000 0.903 6 Q HN 0.787 nan 8.270 nan 0.000 1.058 7 A N -0.293 122.548 122.820 0.035 0.000 2.169 7 A HA 0.520 4.840 4.320 -0.000 0.000 0.212 7 A C 1.634 179.263 177.584 0.076 0.000 1.153 7 A CA 1.586 53.668 52.037 0.075 0.000 0.756 7 A CB -0.210 18.868 19.000 0.130 0.000 0.813 7 A HN 1.491 nan 8.150 nan 0.000 0.471 8 G N -2.425 106.417 108.800 0.070 0.000 2.184 8 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.206 8 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.206 8 G C -0.215 174.743 174.900 0.096 0.000 0.995 8 G CA 0.016 45.157 45.100 0.069 0.000 0.651 8 G HN 0.306 nan 8.290 nan 0.000 0.511 9 L N 2.332 123.643 121.223 0.148 0.000 2.325 9 L HA 0.727 5.067 4.340 -0.000 0.000 0.279 9 L C 1.060 178.098 176.870 0.280 0.000 1.054 9 L CA -0.004 54.954 54.840 0.196 0.000 0.804 9 L CB 1.799 44.000 42.059 0.237 0.000 1.200 9 L HN 0.411 nan 8.230 nan 0.000 0.436 10 S N 1.198 117.028 115.700 0.217 0.000 2.713 10 S HA 0.234 4.704 4.470 -0.000 0.000 0.283 10 S C 0.859 175.609 174.600 0.250 0.000 1.161 10 S CA -0.428 57.926 58.200 0.256 0.000 0.999 10 S CB 0.445 63.738 63.200 0.155 0.000 1.039 10 S HN 0.552 nan 8.310 nan 0.000 0.548 11 Y N 0.718 121.117 120.300 0.164 0.000 2.333 11 Y HA -0.071 4.478 4.550 -0.000 0.000 0.290 11 Y C 1.726 177.603 175.900 -0.040 0.000 1.144 11 Y CA 1.409 59.485 58.100 -0.040 0.000 1.228 11 Y CB -0.287 38.194 38.460 0.035 0.000 0.985 11 Y HN 0.577 nan 8.280 nan 0.000 0.542 12 I N -0.034 120.543 120.570 0.011 0.000 2.252 12 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 12 I C 2.383 178.421 176.117 -0.132 0.000 1.102 12 I CA 1.330 62.593 61.300 -0.061 0.000 1.385 12 I CB -1.179 36.833 38.000 0.020 0.000 1.064 12 I HN 0.164 nan 8.210 nan 0.000 0.414 13 R N 0.446 120.893 120.500 -0.089 0.000 2.148 13 R HA -0.195 4.145 4.340 -0.000 0.000 0.223 13 R C 2.287 178.468 176.300 -0.198 0.000 1.088 13 R CA 1.150 57.191 56.100 -0.099 0.000 0.985 13 R CB -1.011 29.274 30.300 -0.023 0.000 0.880 13 R HN 0.384 nan 8.270 nan 0.000 0.451 14 Y N -0.400 119.609 120.300 -0.484 0.000 2.163 14 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 14 Y C 2.435 177.955 175.900 -0.633 0.000 1.136 14 Y CA 2.105 59.758 58.100 -0.744 0.000 1.147 14 Y CB -0.541 37.087 38.460 -1.387 0.000 0.987 14 Y HN 0.141 nan 8.280 nan 0.000 0.509 15 S N -0.456 114.901 115.700 -0.572 0.000 2.423 15 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 15 S C 1.993 176.399 174.600 -0.324 0.000 1.014 15 S CA 1.386 59.293 58.200 -0.487 0.000 0.965 15 S CB -0.358 62.579 63.200 -0.438 0.000 0.785 15 S HN 0.706 nan 8.310 nan 0.000 0.495 16 Q N -0.033 119.608 119.800 -0.266 0.000 2.046 16 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 16 Q C 1.886 177.773 176.000 -0.188 0.000 0.975 16 Q CA 1.491 57.186 55.803 -0.180 0.000 0.836 16 Q CB -0.079 28.580 28.738 -0.131 0.000 0.896 16 Q HN 0.478 nan 8.270 nan 0.000 0.428 17 I N 0.089 120.519 120.570 -0.234 0.000 2.353 17 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 17 I C 2.360 178.327 176.117 -0.250 0.000 1.119 17 I CA 0.656 61.828 61.300 -0.214 0.000 1.417 17 I CB -1.222 36.655 38.000 -0.205 0.000 1.078 17 I HN 0.408 nan 8.210 nan 0.000 0.421 18 C N 1.018 120.093 119.300 -0.375 0.000 2.401 18 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 18 C C 3.124 177.988 174.990 -0.210 0.000 1.233 18 C CA 1.293 60.098 59.018 -0.355 0.000 1.753 18 C CB -1.163 26.281 27.740 -0.494 0.000 2.029 18 C HN 0.599 nan 8.230 nan 0.000 0.478 19 A N -0.488 122.223 122.820 -0.182 0.000 1.970 19 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 19 A C 2.169 179.696 177.584 -0.095 0.000 1.170 19 A CA 1.602 53.568 52.037 -0.119 0.000 0.645 19 A CB -0.495 18.444 19.000 -0.102 0.000 0.816 19 A HN 0.677 nan 8.150 nan 0.000 0.447 20 K N -0.098 120.240 120.400 -0.104 0.000 2.057 20 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 20 K C 1.978 178.537 176.600 -0.067 0.000 1.049 20 K CA 1.251 57.490 56.287 -0.078 0.000 0.931 20 K CB -0.271 32.181 32.500 -0.081 0.000 0.714 20 K HN 0.372 nan 8.250 nan 0.000 0.440 21 A N 0.204 122.975 122.820 -0.080 0.000 2.119 21 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 21 A C 2.001 179.552 177.584 -0.055 0.000 1.153 21 A CA 0.868 52.866 52.037 -0.065 0.000 0.692 21 A CB -0.088 18.868 19.000 -0.073 0.000 0.799 21 A HN 0.164 nan 8.150 nan 0.000 0.458 22 V N -0.237 119.640 119.914 -0.061 0.000 2.488 22 V HA -0.165 3.954 4.120 -0.000 0.000 0.246 22 V C 2.525 178.596 176.094 -0.038 0.000 1.046 22 V CA 1.770 64.039 62.300 -0.051 0.000 1.053 22 V CB -0.691 31.098 31.823 -0.058 0.000 0.679 22 V HN 0.519 nan 8.190 nan 0.000 0.458 23 R N 0.162 120.640 120.500 -0.036 0.000 2.075 23 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 23 R C 1.994 178.286 176.300 -0.013 0.000 1.126 23 R CA 1.617 57.705 56.100 -0.021 0.000 0.963 23 R CB -0.362 29.924 30.300 -0.023 0.000 0.858 23 R HN 0.513 nan 8.270 nan 0.000 0.435 24 D N 0.519 120.907 120.400 -0.020 0.000 2.219 24 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 24 D C 1.517 177.811 176.300 -0.009 0.000 0.970 24 D CA 1.133 55.124 54.000 -0.015 0.000 0.851 24 D CB 0.018 40.806 40.800 -0.021 0.000 0.943 24 D HN 0.240 nan 8.370 nan 0.000 0.488 25 A N 0.360 123.171 122.820 -0.014 0.000 2.208 25 A HA 0.086 4.406 4.320 -0.000 0.000 0.209 25 A C 1.202 178.785 177.584 -0.001 0.000 1.161 25 A CA -0.065 51.966 52.037 -0.010 0.000 0.782 25 A CB -0.280 18.709 19.000 -0.018 0.000 0.816 25 A HN 0.131 nan 8.150 nan 0.000 0.477 26 L N 1.102 122.329 121.223 0.006 0.000 2.461 26 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 26 L C 0.781 177.678 176.870 0.044 0.000 1.197 26 L CA -0.168 54.689 54.840 0.028 0.000 0.836 26 L CB 0.551 42.637 42.059 0.045 0.000 1.105 26 L HN 0.409 nan 8.230 nan 0.000 0.477 27 K N 0.260 120.703 120.400 0.072 0.000 2.090 27 K HA 0.333 4.652 4.320 -0.000 0.000 0.249 27 K C -0.448 176.202 176.600 0.083 0.000 0.995 27 K CA -0.779 55.550 56.287 0.070 0.000 0.914 27 K CB 0.628 33.172 32.500 0.073 0.000 1.057 27 K HN 0.383 nan 8.250 nan 0.000 0.462 28 T N 1.568 116.150 114.554 0.047 0.000 3.842 28 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 28 T C 0.264 174.963 174.700 -0.002 0.000 1.173 28 T CA 0.077 62.190 62.100 0.022 0.000 1.142 28 T CB -0.501 68.370 68.868 0.005 0.000 1.191 28 T HN 0.839 nan 8.240 nan 0.000 0.895 29 E N 0.396 120.591 120.200 -0.009 0.000 2.537 29 E HA 0.123 4.472 4.350 -0.000 0.000 0.191 29 E C 0.028 176.382 176.600 -0.410 0.000 0.987 29 E CA 0.041 56.331 56.400 -0.183 0.000 1.607 29 E CB 0.537 30.140 29.700 -0.162 0.000 2.499 29 E HN 0.540 nan 8.360 nan 0.000 1.073 30 F N 0.377 120.323 119.950 -0.007 0.000 2.724 30 F HA 0.303 4.830 4.527 -0.000 0.000 0.310 30 F C 1.441 177.236 175.800 -0.009 0.000 1.107 30 F CA -0.236 57.759 58.000 -0.007 0.000 1.218 30 F CB 0.939 39.935 39.000 -0.007 0.000 1.042 30 F HN -0.166 nan 8.300 nan 0.000 0.540 31 K N 1.539 122.000 120.400 0.103 0.000 2.365 31 K HA 0.073 4.392 4.320 -0.000 0.000 0.199 31 K C 1.978 178.598 176.600 0.034 0.000 1.045 31 K CA 1.159 57.481 56.287 0.059 0.000 0.962 31 K CB -0.207 32.313 32.500 0.034 0.000 0.759 31 K HN 0.172 nan 8.250 nan 0.000 0.469 32 A N 0.855 123.685 122.820 0.017 0.000 1.969 32 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 32 A C 1.652 179.249 177.584 0.022 0.000 1.169 32 A CA 1.487 53.526 52.037 0.004 0.000 0.635 32 A CB -0.501 18.485 19.000 -0.022 0.000 0.810 32 A HN 0.389 nan 8.150 nan 0.000 0.445 33 N N 0.396 119.127 118.700 0.053 0.000 2.381 33 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 33 N C 1.715 177.248 175.510 0.039 0.000 1.025 33 N CA 1.133 54.218 53.050 0.059 0.000 0.888 33 N CB -0.278 38.273 38.487 0.105 0.000 0.965 33 N HN 0.505 nan 8.380 nan 0.000 0.438 34 A N 0.733 123.575 122.820 0.036 0.000 2.014 34 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 34 A C 2.225 179.814 177.584 0.009 0.000 1.163 34 A CA 0.736 52.785 52.037 0.019 0.000 0.652 34 A CB -0.210 18.802 19.000 0.019 0.000 0.808 34 A HN 0.155 nan 8.150 nan 0.000 0.449 35 M N -0.964 118.641 119.600 0.009 0.000 2.236 35 M HA -0.039 4.441 4.480 -0.000 0.000 0.266 35 M C 2.015 178.317 176.300 0.004 0.000 1.070 35 M CA 1.148 56.450 55.300 0.004 0.000 1.137 35 M CB -0.181 32.420 32.600 0.002 0.000 1.378 35 M HN 0.260 nan 8.290 nan 0.000 0.426 36 K N -0.222 120.183 120.400 0.007 0.000 2.057 36 K HA -0.045 4.274 4.320 -0.000 0.000 0.207 36 K C 0.849 177.452 176.600 0.005 0.000 1.049 36 K CA 1.109 57.401 56.287 0.007 0.000 0.931 36 K CB -0.211 32.297 32.500 0.013 0.000 0.714 36 K HN 0.360 nan 8.250 nan 0.000 0.440 37 T N 0.154 114.711 114.554 0.006 0.000 2.867 37 T HA 0.083 4.433 4.350 -0.000 0.000 0.286 37 T C -0.055 174.642 174.700 -0.005 0.000 1.022 37 T CA -0.125 61.975 62.100 0.000 0.000 0.933 37 T CB 1.101 69.969 68.868 0.000 0.000 1.280 37 T HN 0.355 nan 8.240 nan 0.000 0.566 38 S N -1.438 114.255 115.700 -0.012 0.000 3.477 38 S HA -0.061 4.409 4.470 -0.000 0.000 0.426 38 S C 0.218 174.810 174.600 -0.013 0.000 0.874 38 S CA -0.158 58.032 58.200 -0.017 0.000 1.341 38 S CB -2.213 60.975 63.200 -0.020 0.000 0.917 38 S HN 1.391 nan 8.310 nan 0.000 0.607 39 G N 0.796 109.589 108.800 -0.011 0.000 2.420 39 G HA2 0.586 4.545 3.960 -0.000 0.000 0.284 39 G HA3 0.586 4.545 3.960 -0.000 0.000 0.284 39 G C 0.419 175.313 174.900 -0.010 0.000 1.177 39 G CA -0.309 44.786 45.100 -0.009 0.000 0.841 39 G HN 1.773 nan 8.290 nan 0.000 0.527 40 S N -0.354 115.341 115.700 -0.008 0.000 2.949 40 S HA 0.109 4.578 4.470 -0.000 0.000 0.246 40 S C 1.046 175.643 174.600 -0.005 0.000 0.899 40 S CA -0.076 58.119 58.200 -0.008 0.000 1.091 40 S CB 0.424 63.619 63.200 -0.010 0.000 1.199 40 S HN 0.429 nan 8.310 nan 0.000 0.507 41 T N 1.863 116.414 114.554 -0.004 0.000 2.904 41 T HA 0.148 4.498 4.350 -0.000 0.000 0.267 41 T C 0.955 175.654 174.700 -0.002 0.000 1.059 41 T CA 0.383 62.481 62.100 -0.003 0.000 1.137 41 T CB -0.285 68.582 68.868 -0.002 0.000 0.879 41 T HN 0.431 nan 8.240 nan 0.000 0.467 42 I N 2.530 123.099 120.570 -0.002 0.000 2.845 42 I HA 0.110 4.280 4.170 -0.000 0.000 0.296 42 I C 0.405 176.522 176.117 -0.001 0.000 1.216 42 I CA 0.100 61.399 61.300 -0.001 0.000 1.438 42 I CB 0.107 38.106 38.000 -0.001 0.000 1.342 42 I HN 0.121 nan 8.210 nan 0.000 0.577 43 K N 6.414 126.814 120.400 0.000 0.000 2.203 43 K HA 0.525 4.845 4.320 -0.000 0.000 0.251 43 K C -0.941 175.660 176.600 0.002 0.000 0.944 43 K CA -0.539 55.749 56.287 0.001 0.000 0.829 43 K CB 1.134 33.634 32.500 0.001 0.000 1.125 43 K HN 0.310 nan 8.250 nan 0.000 0.430 44 I N 4.602 125.173 120.570 0.002 0.000 2.321 44 I HA 0.305 4.474 4.170 -0.000 0.000 0.291 44 I C -0.656 175.463 176.117 0.003 0.000 0.998 44 I CA -0.847 60.455 61.300 0.003 0.000 1.227 44 I CB 1.125 39.127 38.000 0.003 0.000 1.368 44 I HN 0.305 nan 8.210 nan 0.000 0.466 45 V N 7.680 127.596 119.914 0.003 0.000 2.448 45 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 45 V C -0.117 175.979 176.094 0.004 0.000 1.025 45 V CA -0.804 61.498 62.300 0.003 0.000 0.859 45 V CB 1.966 33.791 31.823 0.003 0.000 0.988 45 V HN 0.782 nan 8.190 nan 0.000 0.431 46 K N 4.140 124.542 120.400 0.004 0.000 2.740 46 K HA 0.696 5.016 4.320 -0.000 0.000 0.246 46 K C -1.360 175.242 176.600 0.004 0.000 1.021 46 K CA -0.569 55.721 56.287 0.004 0.000 1.021 46 K CB 1.697 34.200 32.500 0.005 0.000 1.233 46 K HN 0.284 nan 8.250 nan 0.000 0.497 47 V N 0.000 119.916 119.914 0.004 0.000 0.000 47 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 47 V CA 0.000 62.302 62.300 0.003 0.000 0.000 47 V CB 0.000 31.825 31.823 0.003 0.000 0.000 47 V HN 0.000 nan 8.190 nan 0.000 0.000