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 2jyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRIcTNcAAG TKGcKYFSDD GTFVcEGESD PRNPKAAPRN cDPRIAYGIc DATA SEQUENCE PLA 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 D HA 0.000 4.671 4.640 0.051 0.000 0.175 1 D C 0.000 176.350 176.300 0.083 0.000 2.045 1 D CA 0.000 54.040 54.000 0.066 0.000 0.868 1 D CB 0.000 40.837 40.800 0.062 0.000 0.688 2 R N 0.902 121.441 120.500 0.066 0.000 2.502 2 R HA 0.348 4.902 4.340 0.083 -0.163 0.298 2 R C 0.052 176.392 176.300 0.068 0.000 1.018 2 R CA -0.870 55.269 56.100 0.065 0.000 0.899 2 R CB 1.900 32.222 30.300 0.036 0.000 1.181 2 R HN 0.064 8.366 8.270 0.054 0.000 0.444 3 I N -0.670 119.957 120.570 0.095 0.000 2.892 3 I HA 0.024 4.243 4.170 0.082 0.000 0.287 3 I C 0.560 176.722 176.117 0.076 0.000 1.205 3 I CA 0.003 61.362 61.300 0.099 0.000 1.409 3 I CB 0.443 38.531 38.000 0.147 0.000 1.367 3 I HN -0.142 8.138 8.210 0.118 0.000 0.597 4 c N 9.022 127.657 118.600 0.059 0.000 2.400 4 c HA 0.109 4.692 4.570 0.022 0.000 0.457 4 c C -0.595 173.511 174.090 0.026 0.000 1.020 4 c CA -0.705 55.643 56.329 0.032 0.000 1.258 4 c CB -3.202 39.322 42.510 0.023 0.000 1.532 4 c HN 0.376 8.643 8.230 0.062 0.000 0.537 5 T N 2.488 117.050 114.554 0.014 0.000 2.654 5 T HA 0.323 4.640 4.350 -0.054 0.000 0.289 5 T C -2.563 172.054 174.700 -0.138 0.000 1.062 5 T CA -2.120 59.950 62.100 -0.050 0.000 1.041 5 T CB 2.715 71.589 68.868 0.010 0.000 1.417 5 T HN -0.339 7.876 8.240 0.023 0.039 0.510 6 N N -3.240 115.285 118.700 -0.291 0.000 3.395 6 N HA 0.142 4.721 4.740 -0.269 0.000 0.293 6 N C 0.520 175.778 175.510 -0.420 0.000 1.489 6 N CA -0.230 52.645 53.050 -0.293 0.000 0.871 6 N CB 0.805 39.190 38.487 -0.171 0.000 1.649 6 N HN -0.440 7.708 8.380 -0.387 0.000 0.501 7 c N -0.906 117.516 118.600 -0.296 0.000 2.432 7 c HA -0.058 4.325 4.570 -0.313 0.000 0.277 7 c C 1.747 175.716 174.090 -0.203 0.000 1.249 7 c CA 4.025 60.200 56.329 -0.257 0.000 1.725 7 c CB -2.035 40.369 42.510 -0.177 0.000 2.028 7 c HN 0.780 8.872 8.230 -0.231 0.000 0.477 8 A N -1.324 121.401 122.820 -0.157 0.000 1.930 8 A HA -0.238 4.030 4.320 -0.086 0.000 0.215 8 A C 0.815 178.332 177.584 -0.111 0.000 1.176 8 A CA 2.594 54.567 52.037 -0.108 0.000 0.632 8 A CB -0.598 18.354 19.000 -0.080 0.000 0.819 8 A HN -0.018 8.217 8.150 -0.154 -0.178 0.445 9 A N -2.088 120.645 122.820 -0.145 0.000 1.969 9 A HA -0.058 4.331 4.320 -0.072 -0.112 0.218 9 A C 0.801 178.302 177.584 -0.138 0.000 1.169 9 A CA 1.065 53.030 52.037 -0.120 0.000 0.635 9 A CB 0.600 19.531 19.000 -0.115 0.000 0.810 9 A HN -0.133 8.316 8.150 -0.168 -0.400 0.445 10 G N -2.924 105.690 108.800 -0.309 0.000 2.441 10 G HA2 -0.037 3.845 3.960 -0.130 0.000 0.243 10 G HA3 -0.037 3.466 3.960 -0.829 -0.040 0.243 10 G C -1.302 173.614 174.900 0.027 0.000 1.281 10 G CA -0.267 44.641 45.100 -0.320 0.000 0.854 10 G HN -0.054 7.879 8.290 -0.390 0.123 0.560 11 T N 6.383 121.061 114.554 0.206 0.000 2.916 11 T HA -0.167 4.239 4.350 0.092 0.000 0.303 11 T C 0.478 175.274 174.700 0.159 0.000 1.025 11 T CA 1.612 63.803 62.100 0.152 0.000 1.142 11 T CB 0.678 69.635 68.868 0.148 0.000 0.947 11 T HN -0.446 8.006 8.240 0.353 0.000 0.544 12 K N 6.895 127.353 120.400 0.098 0.000 2.472 12 K HA -0.411 4.248 4.320 0.098 -0.280 0.280 12 K C 1.370 178.029 176.600 0.099 0.000 1.028 12 K CA 1.093 57.433 56.287 0.089 0.000 1.045 12 K CB -0.359 32.175 32.500 0.056 0.000 0.902 12 K HN 0.361 8.655 8.250 0.073 0.000 0.478 13 G N 4.466 113.335 108.800 0.114 0.000 2.307 13 G HA2 -0.351 3.662 3.960 0.087 0.000 0.210 13 G HA3 -0.351 3.658 3.960 0.081 0.000 0.210 13 G C -1.066 173.909 174.900 0.125 0.000 1.005 13 G CA -0.160 45.000 45.100 0.101 0.000 0.634 13 G HN 0.100 8.557 8.290 0.128 -0.091 0.496 14 c N 4.338 123.041 118.600 0.171 0.000 2.415 14 c HA 0.239 5.015 4.570 0.096 -0.148 0.369 14 c C -0.519 173.730 174.090 0.265 0.000 1.279 14 c CA -1.060 55.362 56.329 0.156 0.000 1.886 14 c CB -0.834 41.742 42.510 0.110 0.000 2.468 14 c HN -0.215 8.055 8.230 0.196 0.078 0.553 15 K N 3.790 124.335 120.400 0.243 0.000 2.262 15 K HA 0.403 5.028 4.320 0.508 0.000 0.282 15 K C -1.083 175.778 176.600 0.435 0.000 1.066 15 K CA -1.954 54.594 56.287 0.434 0.000 0.901 15 K CB -0.223 32.519 32.500 0.403 0.000 1.089 15 K HN 0.990 9.257 8.250 0.181 0.091 0.476 16 Y N 3.804 124.256 120.300 0.255 0.000 2.326 16 Y HA 0.173 5.062 4.550 0.339 -0.136 0.337 16 Y C -0.607 175.298 175.900 0.009 0.000 1.023 16 Y CA -0.176 58.026 58.100 0.171 0.000 1.143 16 Y CB 0.652 39.121 38.460 0.015 0.000 1.183 16 Y HN 0.283 8.818 8.280 0.594 0.101 0.485 17 F N 1.686 121.689 119.950 0.087 0.000 2.598 17 F HA 0.437 5.173 4.527 0.069 -0.168 0.327 17 F C -0.310 175.253 175.800 -0.394 0.000 1.057 17 F CA -1.659 56.311 58.000 -0.050 0.000 0.957 17 F CB 3.945 42.974 39.000 0.049 0.000 1.278 17 F HN 1.098 9.558 8.300 0.440 0.104 0.484 18 S N -0.099 115.542 115.700 -0.099 0.000 2.661 18 S HA 0.259 4.769 4.470 -0.208 -0.165 0.265 18 S C 0.928 175.338 174.600 -0.316 0.000 1.225 18 S CA -0.081 58.007 58.200 -0.187 0.000 0.986 18 S CB 1.369 64.534 63.200 -0.059 0.000 1.008 18 S HN 0.602 8.841 8.310 0.064 0.109 0.565 19 D N -0.172 120.143 120.400 -0.141 0.000 2.224 19 D HA -0.205 4.505 4.640 0.117 0.000 0.205 19 D C 0.919 177.284 176.300 0.110 0.000 0.965 19 D CA 2.459 56.478 54.000 0.032 0.000 0.852 19 D CB -0.425 40.417 40.800 0.070 0.000 0.947 19 D HN 0.606 8.923 8.370 -0.089 0.000 0.494 20 D N -1.782 118.656 120.400 0.064 0.000 2.144 20 D HA -0.192 4.496 4.640 0.080 0.000 0.200 20 D C 0.882 177.252 176.300 0.116 0.000 0.978 20 D CA 0.914 54.963 54.000 0.080 0.000 0.833 20 D CB -0.189 40.644 40.800 0.056 0.000 0.961 20 D HN -0.136 8.227 8.370 0.027 0.023 0.470 21 G N -2.668 106.219 108.800 0.145 0.000 2.672 21 G HA2 -0.211 3.906 3.960 0.262 0.000 0.197 21 G HA3 -0.211 3.849 3.960 0.166 0.000 0.197 21 G C -0.322 174.753 174.900 0.293 0.000 0.995 21 G CA -0.436 44.790 45.100 0.210 0.000 0.754 21 G HN 0.020 8.374 8.290 0.107 0.000 0.505 22 T N 4.402 119.080 114.554 0.207 0.000 2.888 22 T HA -0.036 4.448 4.350 0.223 0.000 0.301 22 T C -0.810 174.037 174.700 0.246 0.000 1.001 22 T CA 1.420 63.640 62.100 0.200 0.000 1.147 22 T CB 0.510 69.430 68.868 0.086 0.000 0.931 22 T HN -0.232 8.454 8.240 0.137 -0.363 0.541 23 F N 8.357 128.313 119.950 0.011 0.000 2.472 23 F HA -0.130 3.913 4.527 -0.807 0.000 0.364 23 F C -1.236 174.397 175.800 -0.280 0.000 1.090 23 F CA -0.290 57.467 58.000 -0.406 0.000 1.188 23 F CB 0.818 39.529 39.000 -0.482 0.000 1.105 23 F HN 0.183 8.675 8.300 0.320 0.000 0.536 24 V N 7.714 127.178 119.914 -0.749 0.000 2.326 24 V HA -0.133 3.734 4.120 -0.422 0.000 0.237 24 V C -0.656 174.873 176.094 -0.942 0.000 1.044 24 V CA 1.011 62.940 62.300 -0.619 0.000 1.035 24 V CB 0.691 32.319 31.823 -0.326 0.000 0.675 24 V HN 0.295 8.101 8.190 -0.639 0.000 0.470 25 c N -6.226 111.718 118.600 -1.094 0.000 3.249 25 c HA 0.252 4.168 4.570 -1.090 0.000 0.358 25 c C -2.287 171.626 174.090 -0.295 0.000 1.187 25 c CA -1.922 53.924 56.329 -0.804 0.000 1.170 25 c CB 2.018 44.294 42.510 -0.391 0.000 1.478 25 c HN -0.380 7.324 8.230 -0.877 0.000 0.508 26 E N 2.700 122.917 120.200 0.028 0.000 2.313 26 E HA 0.026 4.737 4.350 0.403 -0.120 0.276 26 E C 0.229 176.907 176.600 0.130 0.000 1.031 26 E CA -0.230 56.323 56.400 0.254 0.000 0.857 26 E CB 1.600 31.471 29.700 0.284 0.000 1.040 26 E HN 0.157 8.517 8.360 -0.000 0.000 0.408 27 G N 3.688 112.620 108.800 0.219 0.000 2.441 27 G HA2 -0.053 4.082 3.960 -0.098 0.000 0.243 27 G HA3 -0.053 4.107 3.960 0.152 -0.109 0.243 27 G C -1.089 173.848 174.900 0.062 0.000 1.281 27 G CA -0.052 45.089 45.100 0.068 0.000 0.854 27 G HN 0.777 9.218 8.290 0.431 0.107 0.560 28 E N 2.918 123.121 120.200 0.006 0.000 4.170 28 E HA 0.207 4.578 4.350 0.035 0.000 0.199 28 E C -1.882 174.718 176.600 -0.000 0.000 1.080 28 E CA -0.907 55.501 56.400 0.014 0.000 1.446 28 E CB 1.548 31.251 29.700 0.006 0.000 1.170 28 E HN 0.075 8.411 8.360 -0.039 0.000 0.429 29 S N 0.961 116.663 115.700 0.002 0.000 2.528 29 S HA -0.018 4.444 4.470 -0.014 0.000 0.277 29 S C 0.283 174.888 174.600 0.009 0.000 1.297 29 S CA -0.380 57.818 58.200 -0.003 0.000 1.052 29 S CB 0.802 64.000 63.200 -0.002 0.000 0.917 29 S HN -0.616 7.703 8.310 0.015 0.000 0.492 30 D N 3.768 124.170 120.400 0.003 0.000 2.450 30 D HA 0.046 4.692 4.640 0.010 0.000 0.247 30 D C -0.313 175.993 176.300 0.010 0.000 1.162 30 D CA -1.320 52.684 54.000 0.007 0.000 0.879 30 D CB 0.961 41.762 40.800 0.003 0.000 1.163 30 D HN 0.324 8.693 8.370 -0.003 0.000 0.472 31 P HA 0.364 4.794 4.420 0.017 0.000 0.236 31 P C -1.541 175.767 177.300 0.012 0.000 1.709 31 P CA 0.025 63.134 63.100 0.016 0.000 0.942 31 P CB -0.369 31.343 31.700 0.019 0.000 1.615 32 R N -1.574 118.932 120.500 0.009 0.000 2.437 32 R HA 0.110 4.455 4.340 0.008 0.000 0.184 32 R C 0.552 176.855 176.300 0.006 0.000 0.850 32 R CA -0.170 55.934 56.100 0.007 0.000 1.073 32 R CB 0.921 31.224 30.300 0.006 0.000 1.336 32 R HN 0.326 8.746 8.270 0.008 -0.145 0.640 33 N N 3.767 122.470 118.700 0.004 0.000 2.529 33 N HA 0.211 4.952 4.740 0.003 0.000 0.278 33 N C -1.874 173.638 175.510 0.004 0.000 1.146 33 N CA -1.424 51.628 53.050 0.003 0.000 0.980 33 N CB -0.233 38.254 38.487 0.000 0.000 1.124 33 N HN -0.066 8.742 8.380 0.004 -0.425 0.458 34 P HA -0.099 4.325 4.420 0.007 0.000 0.269 34 P C -1.103 176.199 177.300 0.003 0.000 1.263 34 P CA -0.065 63.038 63.100 0.005 0.000 0.813 34 P CB 0.006 31.708 31.700 0.004 0.000 0.868 35 K N 5.575 125.978 120.400 0.005 0.000 2.361 35 K HA -0.182 4.137 4.320 -0.001 0.000 0.283 35 K C -0.074 176.528 176.600 0.003 0.000 1.078 35 K CA 0.916 57.205 56.287 0.003 0.000 1.041 35 K CB -0.536 31.969 32.500 0.007 0.000 0.932 35 K HN 0.105 8.359 8.250 0.008 0.000 0.462 36 A N 5.325 128.144 122.820 -0.001 0.000 1.609 36 A HA 0.298 4.619 4.320 0.001 0.000 0.215 36 A C 0.032 177.613 177.584 -0.005 0.000 1.796 36 A CA 1.109 53.145 52.037 -0.001 0.000 1.303 36 A CB 0.029 19.029 19.000 0.000 0.000 1.240 36 A HN 0.335 8.483 8.150 -0.004 0.000 0.429 37 A N 0.223 123.038 122.820 -0.007 0.000 1.858 37 A HA 0.045 4.360 4.320 -0.009 0.000 0.216 37 A C -1.462 176.112 177.584 -0.016 0.000 1.190 37 A CA 2.019 54.049 52.037 -0.011 0.000 0.617 37 A CB -1.689 17.305 19.000 -0.011 0.000 0.827 37 A HN 0.472 8.618 8.150 -0.006 0.000 0.443 38 P HA 0.065 4.466 4.420 -0.033 0.000 0.237 38 P C -2.229 175.052 177.300 -0.032 0.000 1.788 38 P CA 0.089 63.171 63.100 -0.030 0.000 1.061 38 P CB -2.149 29.531 31.700 -0.033 0.000 1.967 39 R N 0.486 120.970 120.500 -0.026 0.000 2.661 39 R HA 0.150 4.474 4.340 -0.028 0.000 0.429 39 R C -1.929 174.358 176.300 -0.022 0.000 1.044 39 R CA -0.503 55.584 56.100 -0.022 0.000 1.065 39 R CB 1.619 31.913 30.300 -0.009 0.000 1.377 39 R HN -0.196 8.012 8.270 -0.024 0.048 0.600 40 N N -0.021 118.660 118.700 -0.031 0.000 2.514 40 N HA -0.038 4.690 4.740 -0.020 0.000 0.277 40 N C -0.717 174.773 175.510 -0.033 0.000 1.126 40 N CA -0.675 52.357 53.050 -0.029 0.000 0.978 40 N CB 0.632 39.100 38.487 -0.032 0.000 1.106 40 N HN -0.425 7.932 8.380 -0.039 0.000 0.461 41 c N 0.958 119.545 118.600 -0.022 0.000 2.627 41 c HA -0.119 4.441 4.570 -0.016 0.000 0.404 41 c C 0.015 174.089 174.090 -0.027 0.000 1.340 41 c CA -0.003 56.316 56.329 -0.018 0.000 1.758 41 c CB -1.291 41.216 42.510 -0.005 0.000 2.501 41 c HN 0.430 8.650 8.230 -0.016 0.000 0.588 42 D N 5.286 125.664 120.400 -0.036 0.000 2.359 42 D HA 0.318 4.931 4.640 -0.045 0.000 0.230 42 D C -1.251 175.030 176.300 -0.032 0.000 1.118 42 D CA -2.885 51.087 54.000 -0.046 0.000 0.844 42 D CB 1.156 41.912 40.800 -0.074 0.000 1.059 42 D HN 0.101 8.450 8.370 -0.035 0.000 0.493 43 P HA 0.090 4.502 4.420 -0.012 0.000 0.277 43 P C -1.851 175.433 177.300 -0.026 0.000 1.617 43 P CA 0.593 63.681 63.100 -0.020 0.000 0.829 43 P CB -1.638 30.052 31.700 -0.017 0.000 1.774 44 R N -3.374 117.104 120.500 -0.036 0.000 2.725 44 R HA 0.080 4.396 4.340 -0.039 0.000 0.207 44 R C -1.683 174.585 176.300 -0.054 0.000 0.924 44 R CA 0.650 56.721 56.100 -0.047 0.000 1.098 44 R CB 2.770 33.032 30.300 -0.063 0.000 1.602 44 R HN 0.365 8.474 8.270 -0.035 0.139 0.615 45 I N -0.286 120.258 120.570 -0.044 0.000 2.395 45 I HA -0.187 3.952 4.170 -0.052 0.000 0.289 45 I C -1.217 174.893 176.117 -0.011 0.000 1.023 45 I CA 0.562 61.849 61.300 -0.022 0.000 1.350 45 I CB 0.782 38.800 38.000 0.030 0.000 1.409 45 I HN -0.484 7.702 8.210 -0.041 0.000 0.507 46 A N 6.476 129.245 122.820 -0.085 0.000 1.999 46 A HA 0.216 4.549 4.320 0.022 0.000 0.200 46 A C -1.240 176.380 177.584 0.060 0.000 1.363 46 A CA 0.421 52.424 52.037 -0.057 0.000 0.844 46 A CB 3.018 21.935 19.000 -0.140 0.000 0.954 46 A HN 0.493 8.538 8.150 -0.176 0.000 0.481 47 Y N -7.161 113.222 120.300 0.140 0.000 2.581 47 Y HA 0.265 4.856 4.550 0.069 0.000 0.337 47 Y C -2.891 173.025 175.900 0.027 0.000 1.108 47 Y CA -1.942 56.204 58.100 0.076 0.000 1.033 47 Y CB 1.584 40.062 38.460 0.030 0.000 1.318 47 Y HN 0.041 8.036 8.280 -0.475 0.000 0.459 48 G N 0.272 109.056 108.800 -0.027 0.000 2.544 48 G HA2 0.600 4.585 3.960 -0.227 0.000 0.313 48 G HA3 0.600 3.535 3.960 -1.709 0.000 0.313 48 G C -1.712 173.057 174.900 -0.220 0.000 1.316 48 G CA -1.099 43.681 45.100 -0.535 0.000 0.944 48 G HN 0.287 8.582 8.290 0.009 0.000 0.489 49 I N 4.039 124.602 120.570 -0.011 0.000 2.304 49 I HA 0.269 4.413 4.170 -0.045 0.000 0.291 49 I C 0.048 176.167 176.117 0.003 0.000 1.018 49 I CA -2.317 58.982 61.300 -0.001 0.000 1.260 49 I CB -0.722 37.286 38.000 0.013 0.000 1.390 49 I HN 0.777 8.999 8.210 0.169 0.090 0.475 50 c N 7.752 126.341 118.600 -0.019 0.000 2.538 50 c HA 0.209 4.800 4.570 0.034 0.000 0.281 50 c C -0.798 173.303 174.090 0.018 0.000 1.320 50 c CA 2.156 58.492 56.329 0.012 0.000 1.714 50 c CB -1.382 41.135 42.510 0.011 0.000 2.095 50 c HN 1.010 9.219 8.230 -0.036 0.000 0.497 51 P HA 0.097 4.519 4.420 0.004 0.000 0.232 51 P C -1.874 175.424 177.300 -0.004 0.000 1.738 51 P CA 0.931 64.029 63.100 -0.003 0.000 0.948 51 P CB -1.570 30.120 31.700 -0.016 0.000 1.943 52 L N 0.160 121.390 121.223 0.013 0.000 2.565 52 L HA 0.167 4.506 4.340 -0.002 0.000 0.261 52 L C -2.258 174.626 176.870 0.024 0.000 0.932 52 L CA -0.362 54.486 54.840 0.013 0.000 0.878 52 L CB 3.387 45.459 42.059 0.020 0.000 1.333 52 L HN -0.092 8.071 8.230 0.025 0.082 0.409 53 A N 0.000 122.826 122.820 0.011 0.000 0.000 53 A HA 0.000 4.334 4.320 0.023 0.000 0.000 53 A CA 0.000 52.044 52.037 0.011 0.000 0.000 53 A CB 0.000 19.004 19.000 0.006 0.000 0.000 53 A HN 0.000 8.151 8.150 0.002 0.000 0.000