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 2rlk_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPAKPEAPGE DASPEELSRY YASLRHYLNL VTRQRY 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 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 1 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 1 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 1 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 2 P HA 0.025 4.482 4.420 0.061 0.000 0.236 2 P C -0.529 176.812 177.300 0.068 0.000 1.177 2 P CA 0.422 63.573 63.100 0.086 0.000 0.773 2 P CB 0.676 32.409 31.700 0.055 0.000 0.878 3 A N -2.510 120.398 122.820 0.147 0.000 2.861 3 A HA -0.254 4.164 4.320 0.164 0.000 0.261 3 A C -0.470 176.763 177.584 -0.585 0.000 1.351 3 A CA 1.928 53.982 52.037 0.029 0.000 0.904 3 A CB -2.344 16.784 19.000 0.212 0.000 1.076 3 A HN 0.233 8.512 8.150 0.324 0.065 0.729 4 K N -0.676 119.418 120.400 -0.509 0.000 2.324 4 K HA 0.330 4.017 4.320 -1.055 0.000 0.253 4 K C -2.141 174.308 176.600 -0.252 0.000 0.932 4 K CA -3.480 52.444 56.287 -0.605 0.000 0.799 4 K CB 1.592 33.892 32.500 -0.333 0.000 1.154 4 K HN -0.475 7.575 8.250 -0.221 0.068 0.425 5 P HA 0.096 4.489 4.420 -0.044 0.000 0.271 5 P C -0.743 176.569 177.300 0.020 0.000 1.233 5 P CA -0.164 62.883 63.100 -0.088 0.000 0.764 5 P CB 0.423 31.988 31.700 -0.225 0.000 0.825 6 E N 3.267 123.514 120.200 0.080 0.000 2.415 6 E HA -0.116 4.272 4.350 0.063 0.000 0.262 6 E C 0.497 177.201 176.600 0.172 0.000 1.038 6 E CA -0.170 56.284 56.400 0.090 0.000 0.921 6 E CB 1.066 30.796 29.700 0.050 0.000 0.950 6 E HN 0.125 8.524 8.360 0.065 0.000 0.438 7 A N 3.670 126.563 122.820 0.122 0.000 2.561 7 A HA -0.088 4.336 4.320 0.174 0.000 0.234 7 A C -1.446 176.124 177.584 -0.024 0.000 1.055 7 A CA -0.915 51.184 52.037 0.103 0.000 0.756 7 A CB -0.759 18.299 19.000 0.097 0.000 0.986 7 A HN 0.337 8.541 8.150 0.091 0.000 0.505 8 P HA -0.003 4.147 4.420 -0.450 0.000 0.279 8 P C -1.127 176.026 177.300 -0.246 0.000 1.282 8 P CA -0.279 62.575 63.100 -0.411 0.000 0.788 8 P CB 1.201 32.497 31.700 -0.672 0.000 1.139 9 G N -2.187 106.477 108.800 -0.226 0.000 2.384 9 G HA2 -0.204 3.694 3.960 -0.103 0.000 0.113 9 G HA3 -0.204 3.705 3.960 -0.085 0.000 0.113 9 G C -1.560 173.270 174.900 -0.117 0.000 1.224 9 G CA -0.263 44.762 45.100 -0.125 0.000 1.126 9 G HN 0.008 8.122 8.290 -0.293 0.000 0.461 10 E N 0.142 120.295 120.200 -0.078 0.000 2.328 10 E HA -0.358 3.963 4.350 -0.049 0.000 0.233 10 E C -1.429 175.133 176.600 -0.064 0.000 1.219 10 E CA 0.922 57.282 56.400 -0.067 0.000 0.717 10 E CB -1.422 28.232 29.700 -0.077 0.000 1.210 10 E HN 0.207 8.530 8.360 -0.062 0.000 0.381 11 D N -6.434 113.934 120.400 -0.054 0.000 2.800 11 D HA -0.326 4.293 4.640 -0.035 0.000 0.232 11 D C -1.359 174.906 176.300 -0.058 0.000 1.137 11 D CA 0.661 54.634 54.000 -0.045 0.000 0.718 11 D CB -1.897 38.883 40.800 -0.034 0.000 1.084 11 D HN 0.155 8.493 8.370 -0.047 0.004 0.432 12 A N -0.299 122.470 122.820 -0.085 0.000 2.462 12 A HA 0.004 4.263 4.320 -0.101 0.000 0.243 12 A C 0.182 177.725 177.584 -0.068 0.000 1.076 12 A CA 0.471 52.444 52.037 -0.107 0.000 0.773 12 A CB 0.950 19.836 19.000 -0.190 0.000 1.010 12 A HN -0.448 7.496 8.150 -0.095 0.149 0.493 13 S N 2.318 117.984 115.700 -0.057 0.000 2.576 13 S HA 0.227 4.685 4.470 -0.019 0.000 0.276 13 S C 0.019 174.612 174.600 -0.012 0.000 1.339 13 S CA -2.595 55.589 58.200 -0.028 0.000 1.039 13 S CB -0.206 62.980 63.200 -0.024 0.000 0.902 13 S HN 0.008 8.278 8.310 -0.067 0.000 0.516 14 P HA -0.025 4.417 4.420 0.038 0.000 0.218 14 P C 1.716 179.043 177.300 0.045 0.000 1.152 14 P CA 2.182 65.301 63.100 0.031 0.000 0.826 14 P CB 0.254 31.972 31.700 0.030 0.000 0.790 15 E N -1.295 118.924 120.200 0.031 0.000 2.051 15 E HA -0.329 4.047 4.350 0.043 0.000 0.192 15 E C 2.069 178.695 176.600 0.043 0.000 0.991 15 E CA 3.578 60.000 56.400 0.036 0.000 0.799 15 E CB -0.549 29.164 29.700 0.022 0.000 0.748 15 E HN 0.317 8.689 8.360 0.020 0.000 0.449 16 E N -0.467 119.748 120.200 0.025 0.000 2.077 16 E HA -0.309 4.067 4.350 0.043 0.000 0.193 16 E C 2.618 179.247 176.600 0.048 0.000 0.989 16 E CA 2.564 58.978 56.400 0.024 0.000 0.800 16 E CB -0.720 28.966 29.700 -0.023 0.000 0.746 16 E HN -0.698 7.668 8.360 0.010 0.000 0.452 17 L N -0.621 120.614 121.223 0.020 0.000 1.997 17 L HA -0.405 3.878 4.340 -0.095 0.000 0.216 17 L C 2.334 179.327 176.870 0.204 0.000 1.074 17 L CA 3.434 58.296 54.840 0.035 0.000 0.763 17 L CB -1.042 41.053 42.059 0.059 0.000 0.890 17 L HN 0.588 8.819 8.230 0.003 0.000 0.434 18 S N -1.180 114.640 115.700 0.199 0.000 2.351 18 S HA -0.387 4.247 4.470 0.274 0.000 0.220 18 S C 2.416 177.127 174.600 0.185 0.000 1.035 18 S CA 3.861 62.184 58.200 0.205 0.000 1.031 18 S CB -0.559 62.711 63.200 0.116 0.000 0.928 18 S HN -0.349 8.044 8.310 0.138 0.000 0.433 19 R N 1.089 121.667 120.500 0.130 0.000 2.080 19 R HA -0.370 4.009 4.340 0.064 0.000 0.236 19 R C 2.517 178.887 176.300 0.116 0.000 1.137 19 R CA 3.231 59.389 56.100 0.096 0.000 0.943 19 R CB -0.125 30.219 30.300 0.073 0.000 0.846 19 R HN -0.822 7.515 8.270 0.113 0.000 0.431 20 Y N 1.331 121.636 120.300 0.008 0.000 2.128 20 Y HA -0.412 4.126 4.550 -0.020 0.000 0.284 20 Y C 2.138 178.048 175.900 0.017 0.000 1.154 20 Y CA 3.612 61.695 58.100 -0.029 0.000 1.149 20 Y CB 0.111 38.507 38.460 -0.107 0.000 0.976 20 Y HN 0.226 8.654 8.280 0.247 0.000 0.505 21 Y N -2.195 118.217 120.300 0.187 0.000 2.128 21 Y HA -0.572 4.057 4.550 0.131 0.000 0.284 21 Y C 2.055 177.973 175.900 0.030 0.000 1.154 21 Y CA 3.261 61.425 58.100 0.108 0.000 1.149 21 Y CB -0.659 37.863 38.460 0.103 0.000 0.976 21 Y HN 0.071 8.549 8.280 0.330 0.000 0.505 22 A N -2.440 120.494 122.820 0.191 0.000 1.917 22 A HA -0.455 3.927 4.320 0.104 0.000 0.219 22 A C 2.222 179.842 177.584 0.060 0.000 1.182 22 A CA 3.080 55.173 52.037 0.094 0.000 0.633 22 A CB -1.106 17.920 19.000 0.043 0.000 0.819 22 A HN -0.247 8.028 8.150 0.209 0.000 0.448 23 S N -1.134 114.556 115.700 -0.017 0.000 2.399 23 S HA -0.378 4.100 4.470 0.013 0.000 0.231 23 S C 1.636 176.253 174.600 0.028 0.000 1.022 23 S CA 3.048 61.223 58.200 -0.042 0.000 0.983 23 S CB -0.291 62.780 63.200 -0.215 0.000 0.803 23 S HN -0.651 7.633 8.310 -0.043 0.000 0.480 24 L N 2.705 123.926 121.223 -0.003 0.000 1.970 24 L HA -0.397 3.966 4.340 0.039 0.000 0.212 24 L C 1.224 178.185 176.870 0.153 0.000 1.071 24 L CA 3.199 58.084 54.840 0.075 0.000 0.751 24 L CB -0.269 41.870 42.059 0.135 0.000 0.889 24 L HN -0.635 7.460 8.230 -0.030 0.117 0.432 25 R N -2.502 118.085 120.500 0.144 0.000 2.096 25 R HA -0.477 3.925 4.340 0.103 0.000 0.235 25 R C 1.996 178.372 176.300 0.128 0.000 1.127 25 R CA 3.422 59.595 56.100 0.121 0.000 0.968 25 R CB -0.320 30.039 30.300 0.099 0.000 0.861 25 R HN -0.685 7.673 8.270 0.146 0.000 0.440 26 H N 0.323 119.421 119.070 0.047 0.000 2.290 26 H HA -0.334 4.231 4.556 0.016 0.000 0.298 26 H C 2.183 177.535 175.328 0.041 0.000 1.087 26 H CA 4.112 60.181 56.048 0.035 0.000 1.291 26 H CB 0.071 29.852 29.762 0.032 0.000 1.369 26 H HN -0.349 7.996 8.280 0.244 0.082 0.492 27 Y N -0.984 119.342 120.300 0.043 0.000 2.145 27 Y HA -0.392 4.135 4.550 -0.039 0.000 0.286 27 Y C 2.174 178.061 175.900 -0.022 0.000 1.145 27 Y CA 3.077 61.171 58.100 -0.009 0.000 1.148 27 Y CB 0.097 38.564 38.460 0.012 0.000 0.981 27 Y HN -0.269 8.202 8.280 0.317 0.000 0.507 28 L N -0.645 120.567 121.223 -0.018 0.000 2.081 28 L HA -0.557 3.707 4.340 -0.126 0.000 0.212 28 L C 2.123 178.897 176.870 -0.159 0.000 1.080 28 L CA 3.115 57.909 54.840 -0.076 0.000 0.754 28 L CB -0.308 41.786 42.059 0.058 0.000 0.893 28 L HN -0.066 8.274 8.230 0.184 0.000 0.433 29 N N -1.256 117.357 118.700 -0.145 0.000 2.205 29 N HA -0.291 4.394 4.740 -0.092 0.000 0.186 29 N C 2.373 177.768 175.510 -0.191 0.000 1.015 29 N CA 2.961 55.924 53.050 -0.146 0.000 0.862 29 N CB -0.053 38.342 38.487 -0.154 0.000 0.986 29 N HN -0.031 8.278 8.380 -0.103 0.009 0.429 30 L N -1.883 119.163 121.223 -0.296 0.000 2.291 30 L HA -0.173 4.048 4.340 -0.199 0.000 0.214 30 L C 0.442 177.163 176.870 -0.249 0.000 1.120 30 L CA 2.204 56.874 54.840 -0.284 0.000 0.799 30 L CB 0.406 42.245 42.059 -0.367 0.000 0.925 30 L HN -0.261 7.595 8.230 -0.380 0.147 0.446 31 V N -6.004 113.745 119.914 -0.274 0.000 3.623 31 V HA -0.100 3.927 4.120 -0.155 0.000 0.271 31 V C 0.059 176.094 176.094 -0.099 0.000 1.248 31 V CA 0.854 63.049 62.300 -0.176 0.000 1.156 31 V CB 0.020 31.745 31.823 -0.163 0.000 0.870 31 V HN -0.632 7.200 8.190 -0.327 0.162 0.453 32 T N 2.582 117.084 114.554 -0.087 0.000 3.410 32 T HA 0.234 4.559 4.350 -0.043 0.000 0.328 32 T C -1.000 173.691 174.700 -0.016 0.000 1.567 32 T CA -1.172 60.902 62.100 -0.044 0.000 1.626 32 T CB -0.457 68.395 68.868 -0.027 0.000 0.939 32 T HN -0.733 7.253 8.240 -0.113 0.187 0.656 33 R N 3.314 123.799 120.500 -0.024 0.000 2.835 33 R HA 0.337 4.721 4.340 0.072 0.000 0.290 33 R C 0.210 176.495 176.300 -0.025 0.000 1.410 33 R CA -1.242 54.863 56.100 0.009 0.000 1.590 33 R CB -0.635 29.660 30.300 -0.008 0.000 1.288 33 R HN -0.352 7.890 8.270 -0.045 0.000 0.637 34 Q N 1.279 121.024 119.800 -0.092 0.000 2.414 34 Q HA -0.170 4.069 4.340 -0.168 0.000 0.288 34 Q C 0.119 175.944 176.000 -0.292 0.000 1.086 34 Q CA 0.346 56.004 55.803 -0.241 0.000 0.943 34 Q CB 0.757 29.255 28.738 -0.399 0.000 1.282 34 Q HN 0.205 8.444 8.270 -0.051 0.000 0.438 35 R N 1.503 121.856 120.500 -0.246 0.000 2.459 35 R HA -0.050 4.251 4.340 -0.065 0.000 0.301 35 R C -0.473 175.708 176.300 -0.199 0.000 1.286 35 R CA -0.152 55.858 56.100 -0.149 0.000 1.046 35 R CB -2.300 27.943 30.300 -0.095 0.000 1.071 35 R HN 0.367 8.506 8.270 -0.219 0.000 0.512 36 Y N 0.000 120.291 120.300 -0.016 0.000 2.660 36 Y HA 0.000 4.542 4.550 -0.013 0.000 0.201 36 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 36 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 36 Y HN 0.000 8.342 8.280 0.104 0.000 0.758