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 2rpj_1_A DATA FIRST_RESID 21 DATA SEQUENCE GSSGSSGEQA PGTAPcSRGS SWSADLDKcM DcAScRARPH SDFcLGcAAA 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 21 G C 0.000 174.899 174.900 -0.001 0.000 0.946 21 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 22 S N -0.364 115.336 115.700 -0.001 0.000 2.427 22 S HA 0.109 4.578 4.470 -0.001 0.000 0.224 22 S C 0.416 175.015 174.600 -0.002 0.000 1.047 22 S CA 0.200 58.400 58.200 -0.001 0.000 0.953 22 S CB 0.520 63.720 63.200 -0.001 0.000 0.824 22 S HN -0.242 8.067 8.310 -0.001 0.000 0.502 23 S N 3.168 118.867 115.700 -0.002 0.000 2.481 23 S HA 0.015 4.484 4.470 -0.002 0.000 0.282 23 S C 0.476 175.074 174.600 -0.002 0.000 1.243 23 S CA 1.147 59.346 58.200 -0.002 0.000 1.078 23 S CB 0.167 63.366 63.200 -0.002 0.000 0.916 23 S HN -0.423 7.886 8.310 -0.001 0.000 0.495 24 G N 6.595 115.394 108.800 -0.002 0.000 3.826 24 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.194 24 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.194 24 G C -1.378 173.520 174.900 -0.003 0.000 2.087 24 G CA -0.162 44.936 45.100 -0.003 0.000 1.230 24 G HN 0.569 8.858 8.290 -0.003 0.000 0.393 25 S N 2.262 117.960 115.700 -0.003 0.000 2.541 25 S HA 0.222 4.690 4.470 -0.005 0.000 0.283 25 S C -0.553 174.044 174.600 -0.004 0.000 1.196 25 S CA -0.277 57.921 58.200 -0.004 0.000 1.062 25 S CB 0.870 64.067 63.200 -0.004 0.000 1.009 25 S HN -0.017 8.291 8.310 -0.003 0.000 0.502 26 S N 4.222 119.919 115.700 -0.005 0.000 2.790 26 S HA 0.240 4.708 4.470 -0.004 0.000 0.292 26 S C -0.325 174.272 174.600 -0.005 0.000 1.197 26 S CA -0.502 57.695 58.200 -0.004 0.000 0.851 26 S CB 1.648 64.845 63.200 -0.004 0.000 1.217 26 S HN 0.111 8.417 8.310 -0.005 0.000 0.526 27 G N 1.895 110.692 108.800 -0.005 0.000 3.226 27 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.270 27 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.270 27 G C -1.481 173.416 174.900 -0.006 0.000 1.592 27 G CA 0.230 45.327 45.100 -0.006 0.000 1.055 27 G HN 0.327 8.614 8.290 -0.004 0.000 0.582 28 E N 0.217 120.413 120.200 -0.007 0.000 2.381 28 E HA 0.032 4.379 4.350 -0.005 0.000 0.286 28 E C -1.868 174.727 176.600 -0.008 0.000 0.960 28 E CA -0.348 56.048 56.400 -0.007 0.000 0.793 28 E CB 1.872 31.568 29.700 -0.007 0.000 1.225 28 E HN 0.186 8.541 8.360 -0.008 0.000 0.420 29 Q N 5.295 125.091 119.800 -0.007 0.000 2.381 29 Q HA 0.063 4.398 4.340 -0.009 0.000 0.243 29 Q C -1.002 174.992 176.000 -0.009 0.000 1.154 29 Q CA -0.267 55.532 55.803 -0.007 0.000 0.899 29 Q CB -0.212 28.523 28.738 -0.004 0.000 1.396 29 Q HN 0.351 8.618 8.270 -0.005 0.000 0.485 30 A N 6.205 129.017 122.820 -0.014 0.000 2.269 30 A HA 0.366 4.677 4.320 -0.016 0.000 0.319 30 A C -1.353 176.218 177.584 -0.023 0.000 1.110 30 A CA -1.879 50.147 52.037 -0.019 0.000 0.847 30 A CB 0.200 19.184 19.000 -0.026 0.000 1.161 30 A HN 0.002 8.143 8.150 -0.015 0.000 0.497 31 P HA 0.050 4.458 4.420 -0.019 0.000 0.282 31 P C -1.331 175.940 177.300 -0.048 0.000 1.286 31 P CA -0.319 62.762 63.100 -0.031 0.000 0.777 31 P CB 1.005 32.686 31.700 -0.032 0.000 1.184 32 G N -2.716 106.052 108.800 -0.052 0.000 2.775 32 G HA2 -0.023 3.895 3.960 -0.070 0.000 0.198 32 G HA3 -0.023 3.910 3.960 -0.044 0.000 0.198 32 G C 0.411 175.254 174.900 -0.095 0.000 1.121 32 G CA 0.607 45.668 45.100 -0.064 0.000 0.686 32 G HN 0.517 8.782 8.290 -0.041 0.000 0.782 33 T N -0.418 114.088 114.554 -0.081 0.000 3.296 33 T HA 0.349 4.603 4.350 -0.160 0.000 0.285 33 T C -1.568 173.052 174.700 -0.134 0.000 1.014 33 T CA -0.506 61.532 62.100 -0.102 0.000 0.920 33 T CB 0.584 69.445 68.868 -0.012 0.000 1.143 33 T HN -0.097 8.114 8.240 -0.049 0.000 0.522 34 A N 0.923 123.645 122.820 -0.164 0.000 3.068 34 A HA 0.217 4.425 4.320 -0.186 0.000 0.269 34 A C -2.913 174.612 177.584 -0.099 0.000 1.259 34 A CA -0.498 51.484 52.037 -0.091 0.000 0.938 34 A CB 0.841 19.897 19.000 0.093 0.000 1.433 34 A HN -0.271 7.719 8.150 -0.154 0.067 0.664 35 P HA 0.199 4.556 4.420 -0.105 0.000 0.252 35 P C -1.103 176.168 177.300 -0.048 0.000 1.694 35 P CA -0.387 62.622 63.100 -0.153 0.000 1.163 35 P CB -1.633 29.922 31.700 -0.242 0.000 1.934 36 c N 0.553 119.159 118.600 0.010 0.000 3.256 36 c HA 0.312 4.914 4.570 0.054 0.000 0.361 36 c C -0.607 173.501 174.090 0.029 0.000 1.665 36 c CA -1.921 54.439 56.329 0.051 0.000 1.445 36 c CB 2.545 45.116 42.510 0.101 0.000 2.144 36 c HN 0.029 8.231 8.230 0.002 0.030 0.448 37 S N -0.206 115.514 115.700 0.033 0.000 2.748 37 S HA 0.192 4.672 4.470 0.016 0.000 0.299 37 S C -0.868 173.747 174.600 0.025 0.000 1.119 37 S CA -0.531 57.682 58.200 0.022 0.000 0.997 37 S CB 1.688 64.899 63.200 0.017 0.000 1.223 37 S HN 0.075 8.410 8.310 0.042 0.000 0.541 38 R N 0.090 120.601 120.500 0.019 0.000 2.404 38 R HA -0.167 4.186 4.340 0.022 0.000 0.315 38 R C 0.637 176.950 176.300 0.022 0.000 1.032 38 R CA 1.013 57.124 56.100 0.020 0.000 0.992 38 R CB -0.557 29.751 30.300 0.014 0.000 0.959 38 R HN 0.211 8.490 8.270 0.015 0.000 0.428 39 G N 5.067 113.884 108.800 0.028 0.000 2.414 39 G HA2 -0.362 3.619 3.960 0.034 0.000 0.256 39 G HA3 -0.362 3.612 3.960 0.024 0.000 0.256 39 G C -1.650 173.271 174.900 0.034 0.000 1.128 39 G CA -0.333 44.785 45.100 0.030 0.000 0.944 39 G HN 0.508 8.817 8.290 0.031 0.000 0.500 40 S N -0.955 114.774 115.700 0.047 0.000 2.547 40 S HA 0.324 4.923 4.470 0.037 -0.107 0.270 40 S C -1.841 172.812 174.600 0.089 0.000 1.150 40 S CA -0.675 57.556 58.200 0.052 0.000 0.850 40 S CB 4.019 67.245 63.200 0.045 0.000 1.118 40 S HN -0.443 7.898 8.310 0.052 0.000 0.461 41 S N 0.805 116.566 115.700 0.102 0.000 2.571 41 S HA 0.307 4.884 4.470 0.179 0.000 0.284 41 S C -1.630 173.082 174.600 0.186 0.000 1.128 41 S CA -1.235 57.068 58.200 0.173 0.000 0.970 41 S CB 2.375 65.717 63.200 0.235 0.000 1.039 41 S HN 0.584 8.799 8.310 0.048 0.124 0.485 42 W N 8.974 130.306 121.300 0.053 0.000 2.335 42 W HA 0.413 5.314 4.660 -0.000 -0.241 0.306 42 W C -1.390 175.183 176.519 0.089 0.000 1.216 42 W CA -0.790 56.578 57.345 0.038 0.000 1.237 42 W CB 1.001 30.476 29.460 0.024 0.000 1.243 42 W HN 0.319 8.718 8.180 0.364 0.000 0.493 43 S N 5.967 121.384 115.700 -0.471 0.000 2.462 43 S HA 0.210 4.680 4.470 0.000 0.000 0.294 43 S C -0.018 174.282 174.600 -0.499 0.000 1.144 43 S CA -1.761 56.289 58.200 -0.249 0.000 1.088 43 S CB 1.928 65.148 63.200 0.033 0.000 1.009 43 S HN -0.215 7.682 8.310 -0.688 0.000 0.484 44 A N 7.955 130.700 122.820 -0.123 0.000 2.167 44 A HA -0.045 4.297 4.320 0.037 0.000 0.214 44 A C 0.116 177.673 177.584 -0.044 0.000 1.151 44 A CA 1.711 53.746 52.037 -0.003 0.000 0.735 44 A CB -0.230 18.849 19.000 0.132 0.000 0.802 44 A HN 0.714 8.869 8.150 0.008 0.000 0.467 45 D N -1.248 119.116 120.400 -0.059 0.000 2.077 45 D HA -0.247 4.385 4.640 -0.013 0.000 0.196 45 D C 0.628 176.886 176.300 -0.070 0.000 0.986 45 D CA 2.692 56.671 54.000 -0.035 0.000 0.829 45 D CB -0.208 40.592 40.800 0.000 0.000 0.983 45 D HN -0.030 8.254 8.370 -0.055 0.053 0.453 46 L N -2.304 118.840 121.223 -0.132 0.000 2.513 46 L HA 0.081 4.363 4.340 -0.097 0.000 0.222 46 L C -0.961 175.753 176.870 -0.260 0.000 1.096 46 L CA 0.484 55.231 54.840 -0.156 0.000 0.857 46 L CB 1.000 42.971 42.059 -0.146 0.000 1.026 46 L HN -0.540 7.601 8.230 -0.148 0.000 0.469 47 D N -2.016 118.106 120.400 -0.465 0.000 3.515 47 D HA -0.351 3.662 4.640 -1.249 -0.122 0.247 47 D C -1.504 174.172 176.300 -1.040 0.000 1.084 47 D CA 1.174 54.712 54.000 -0.770 0.000 1.030 47 D CB -2.085 38.636 40.800 -0.132 0.000 0.946 47 D HN -0.229 7.831 8.370 -0.453 0.038 0.420 48 K N -4.637 114.792 120.400 -1.618 0.000 2.660 48 K HA 0.104 4.203 4.320 -0.369 0.000 0.285 48 K C -2.160 174.181 176.600 -0.430 0.000 0.997 48 K CA -1.108 54.733 56.287 -0.742 0.000 0.861 48 K CB 2.004 34.294 32.500 -0.351 0.000 1.469 48 K HN -0.443 6.587 8.250 -2.033 0.000 0.395 49 c N 1.778 120.402 118.600 0.041 0.000 2.252 49 c HA 0.054 4.736 4.570 0.187 0.000 0.342 49 c C 0.085 174.124 174.090 -0.085 0.000 1.110 49 c CA -0.305 56.088 56.329 0.106 0.000 1.581 49 c CB -2.232 40.390 42.510 0.187 0.000 2.087 49 c HN 0.436 8.734 8.230 0.113 0.000 0.500 50 M N 5.123 124.591 119.600 -0.221 0.000 2.197 50 M HA 0.160 4.441 4.480 -0.333 0.000 0.305 50 M C -1.153 175.036 176.300 -0.185 0.000 1.162 50 M CA -0.916 54.160 55.300 -0.375 0.000 1.099 50 M CB 1.513 33.523 32.600 -0.985 0.000 1.430 50 M HN 0.658 8.736 8.290 -0.210 0.085 0.481 51 D N -0.745 119.557 120.400 -0.163 0.000 2.192 51 D HA 0.337 4.965 4.640 -0.019 0.000 0.246 51 D C 0.947 177.259 176.300 0.020 0.000 1.042 51 D CA -0.081 53.891 54.000 -0.046 0.000 0.847 51 D CB 2.064 42.842 40.800 -0.037 0.000 1.186 51 D HN 0.206 8.437 8.370 -0.233 0.000 0.461 52 c N 5.952 124.586 118.600 0.057 0.000 2.403 52 c HA -0.253 4.406 4.570 0.147 0.000 0.282 52 c C 1.672 175.807 174.090 0.075 0.000 1.297 52 c CA 2.337 58.721 56.329 0.091 0.000 1.785 52 c CB -2.011 40.538 42.510 0.066 0.000 1.963 52 c HN 0.658 8.914 8.230 0.043 0.000 0.507 53 A N -0.461 122.386 122.820 0.044 0.000 2.019 53 A HA -0.262 4.076 4.320 0.029 0.000 0.219 53 A C 2.087 179.696 177.584 0.042 0.000 1.164 53 A CA 2.822 54.878 52.037 0.032 0.000 0.644 53 A CB -0.810 18.199 19.000 0.015 0.000 0.805 53 A HN -0.328 8.041 8.150 0.031 -0.201 0.449 54 S N -0.534 115.205 115.700 0.065 0.000 2.419 54 S HA -0.299 4.202 4.470 0.051 0.000 0.235 54 S C 1.738 176.410 174.600 0.120 0.000 1.019 54 S CA 3.612 61.869 58.200 0.095 0.000 0.982 54 S CB -0.409 62.861 63.200 0.117 0.000 0.789 54 S HN 0.206 8.385 8.310 0.058 0.166 0.490 55 c N 0.397 119.066 118.600 0.116 0.000 2.403 55 c HA -0.177 4.523 4.570 0.014 -0.122 0.279 55 c C 1.081 175.161 174.090 -0.017 0.000 1.269 55 c CA 1.877 58.227 56.329 0.035 0.000 1.774 55 c CB -1.513 41.010 42.510 0.021 0.000 1.993 55 c HN -0.420 7.739 8.230 0.130 0.149 0.496 56 R N -2.197 118.304 120.500 0.001 0.000 2.139 56 R HA -0.278 4.049 4.340 -0.021 0.000 0.243 56 R C 1.090 177.371 176.300 -0.031 0.000 1.145 56 R CA 2.462 58.553 56.100 -0.014 0.000 0.976 56 R CB -0.040 30.259 30.300 -0.003 0.000 0.866 56 R HN -0.410 7.731 8.270 0.021 0.141 0.449 57 A N -3.813 118.991 122.820 -0.026 0.000 2.070 57 A HA 0.188 4.482 4.320 -0.044 0.000 0.202 57 A C 0.223 177.749 177.584 -0.096 0.000 1.277 57 A CA 0.377 52.392 52.037 -0.038 0.000 0.872 57 A CB 1.522 20.520 19.000 -0.002 0.000 0.933 57 A HN -0.187 7.815 8.150 -0.001 0.147 0.475 58 R N -1.433 119.012 120.500 -0.091 0.000 2.868 58 R HA 0.445 4.553 4.340 -0.386 0.000 0.289 58 R C -1.380 174.744 176.300 -0.294 0.000 1.443 58 R CA -2.911 53.066 56.100 -0.205 0.000 1.651 58 R CB 0.612 30.922 30.300 0.016 0.000 1.242 58 R HN -0.210 7.873 8.270 -0.021 0.175 0.621 59 P HA 0.036 4.360 4.420 -0.160 0.000 0.226 59 P C -0.774 176.392 177.300 -0.224 0.000 1.153 59 P CA 1.114 64.062 63.100 -0.254 0.000 0.777 59 P CB 0.326 31.905 31.700 -0.201 0.000 0.794 60 H N -4.831 114.173 119.070 -0.110 0.000 2.476 60 H HA 0.365 4.851 4.556 -0.117 0.000 0.256 60 H C -1.387 173.824 175.328 -0.196 0.000 1.321 60 H CA -2.859 53.115 56.048 -0.124 0.000 1.056 60 H CB -0.840 28.875 29.762 -0.080 0.000 1.643 60 H HN -0.270 7.380 8.280 -0.963 0.052 0.541 61 S N 0.327 115.902 115.700 -0.209 0.000 2.607 61 S HA 0.172 4.494 4.470 -0.246 0.000 0.303 61 S C -0.145 174.151 174.600 -0.507 0.000 1.086 61 S CA -1.612 56.304 58.200 -0.474 0.000 0.995 61 S CB 2.695 65.218 63.200 -1.130 0.000 1.084 61 S HN -0.604 7.476 8.310 -0.276 0.064 0.507 62 D N 6.128 126.288 120.400 -0.401 0.000 2.092 62 D HA -0.217 4.343 4.640 -0.132 0.000 0.193 62 D C 2.171 178.365 176.300 -0.176 0.000 0.994 62 D CA 3.408 57.290 54.000 -0.196 0.000 0.828 62 D CB -0.150 40.614 40.800 -0.060 0.000 0.963 62 D HN 0.662 8.826 8.370 -0.344 0.000 0.450 63 F N -2.459 117.488 119.950 -0.005 0.000 2.269 63 F HA -0.172 4.366 4.527 0.019 0.000 0.301 63 F C 1.937 177.742 175.800 0.009 0.000 1.082 63 F CA 1.931 59.931 58.000 0.000 0.000 1.360 63 F CB -1.991 36.992 39.000 -0.028 0.000 1.041 63 F HN -0.683 7.399 8.300 -0.364 0.000 0.512 64 c N 0.937 119.295 118.600 -0.403 0.000 2.436 64 c HA -0.260 4.355 4.570 0.075 0.000 0.277 64 c C 2.099 176.155 174.090 -0.057 0.000 1.241 64 c CA 2.567 58.801 56.329 -0.158 0.000 1.721 64 c CB -1.619 40.699 42.510 -0.320 0.000 2.043 64 c HN -0.236 7.204 8.230 -1.089 0.137 0.472 65 L N -2.976 118.192 121.223 -0.092 0.000 2.156 65 L HA -0.270 4.054 4.340 -0.026 0.000 0.208 65 L C 1.898 178.771 176.870 0.004 0.000 1.095 65 L CA 2.311 57.129 54.840 -0.036 0.000 0.770 65 L CB -0.147 41.886 42.059 -0.043 0.000 0.914 65 L HN -0.367 7.763 8.230 -0.167 0.000 0.439 66 G N -3.493 105.320 108.800 0.022 0.000 2.448 66 G HA2 -0.159 3.829 3.960 0.047 0.000 0.218 66 G HA3 -0.159 3.851 3.960 0.083 0.000 0.218 66 G C 0.168 175.115 174.900 0.079 0.000 1.135 66 G CA 1.009 46.145 45.100 0.060 0.000 0.784 66 G HN -0.210 8.060 8.290 0.000 0.020 0.543 67 c N 2.160 120.818 118.600 0.096 0.000 2.437 67 c HA -0.342 4.295 4.570 0.112 0.000 0.284 67 c C 0.415 174.544 174.090 0.064 0.000 1.208 67 c CA 1.384 57.772 56.329 0.099 0.000 1.764 67 c CB -1.187 41.393 42.510 0.116 0.000 2.039 67 c HN -0.276 7.802 8.230 0.097 0.210 0.444 68 A N 0.687 123.536 122.820 0.048 0.000 2.526 68 A HA -0.181 4.159 4.320 0.034 0.000 0.267 68 A C -0.685 176.917 177.584 0.030 0.000 1.095 68 A CA 0.696 52.753 52.037 0.034 0.000 0.775 68 A CB -0.381 18.633 19.000 0.024 0.000 1.036 68 A HN -0.147 8.032 8.150 0.048 0.000 0.510 69 A N 3.456 126.293 122.820 0.029 0.000 1.815 69 A HA -0.301 4.033 4.320 0.025 0.000 0.239 69 A C -0.611 176.991 177.584 0.030 0.000 1.327 69 A CA 0.223 52.275 52.037 0.026 0.000 0.710 69 A CB -1.172 17.840 19.000 0.019 0.000 1.192 69 A HN 0.335 8.504 8.150 0.030 0.000 0.255 70 A N 0.000 122.842 122.820 0.036 0.000 0.000 70 A HA 0.000 4.458 4.320 0.047 -0.110 0.000 70 A CA 0.000 52.062 52.037 0.042 0.000 0.000 70 A CB 0.000 19.032 19.000 0.052 0.000 0.000 70 A HN 0.000 8.172 8.150 0.036 0.000 0.000