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 6rxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKYVCNVCG YEYDPAEHXX XXXXXDNVPF DQLPDDWCCP VCGVSKDQFS DATA SEQUENCE PA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 Q N 2.924 122.759 119.800 0.059 0.000 2.255 2 Q HA 0.193 4.545 4.340 0.022 0.000 0.280 2 Q C -1.223 174.794 176.000 0.029 0.000 1.068 2 Q CA 1.051 56.852 55.803 -0.002 0.000 0.911 2 Q CB 0.581 29.322 28.738 0.004 0.000 1.157 2 Q HN 0.366 nan 8.270 nan 0.000 0.380 3 K N 3.349 123.691 120.400 -0.096 0.000 2.098 3 K HA 0.358 4.691 4.320 0.022 0.000 0.261 3 K C -0.988 175.447 176.600 -0.274 0.000 0.987 3 K CA -0.469 55.788 56.287 -0.051 0.000 0.916 3 K CB 1.010 33.472 32.500 -0.063 0.000 1.039 3 K HN 0.536 nan 8.250 nan 0.000 0.455 4 Y N -0.189 120.026 120.300 -0.141 0.000 2.499 4 Y HA 0.419 4.975 4.550 0.011 0.000 0.347 4 Y C -0.567 175.351 175.900 0.030 0.000 0.987 4 Y CA -1.043 56.940 58.100 -0.196 0.000 1.044 4 Y CB 2.203 40.172 38.460 -0.818 0.000 1.245 4 Y HN 0.220 nan 8.280 nan 0.000 0.461 5 V N 2.732 122.755 119.914 0.183 0.000 2.628 5 V HA 0.408 4.541 4.120 0.022 0.000 0.306 5 V C -0.660 175.323 176.094 -0.184 0.000 1.045 5 V CA -1.007 61.332 62.300 0.065 0.000 0.905 5 V CB 1.470 33.276 31.823 -0.029 0.000 0.997 5 V HN 0.996 nan 8.190 nan 0.000 0.436 6 C N 6.663 125.646 119.300 -0.528 0.000 2.651 6 C HA 0.204 4.677 4.460 0.022 0.000 0.410 6 C C 1.819 176.573 174.990 -0.393 0.000 1.372 6 C CA -0.317 58.098 59.018 -1.004 0.000 1.707 6 C CB -0.943 26.420 27.740 -0.627 0.000 2.501 6 C HN 0.988 nan 8.230 nan 0.000 0.598 7 N N 3.371 121.891 118.700 -0.300 0.000 2.223 7 N HA -0.101 4.652 4.740 0.022 0.000 0.185 7 N C 1.606 177.059 175.510 -0.094 0.000 1.016 7 N CA 1.188 54.165 53.050 -0.123 0.000 0.863 7 N CB -0.031 38.422 38.487 -0.056 0.000 0.983 7 N HN 0.671 nan 8.380 nan 0.000 0.429 8 V N 0.215 120.062 119.914 -0.112 0.000 2.426 8 V HA -0.078 4.055 4.120 0.022 0.000 0.242 8 V C 2.174 178.242 176.094 -0.043 0.000 1.036 8 V CA 1.480 63.745 62.300 -0.058 0.000 1.044 8 V CB -0.125 31.672 31.823 -0.043 0.000 0.688 8 V HN 0.570 nan 8.190 nan 0.000 0.462 9 C N -0.920 118.353 119.300 -0.045 0.000 3.336 9 C HA 0.677 5.150 4.460 0.022 0.000 0.291 9 C C 1.852 176.857 174.990 0.025 0.000 1.363 9 C CA -0.038 58.980 59.018 -0.000 0.000 1.737 9 C CB 0.012 27.763 27.740 0.020 0.000 2.274 9 C HN 0.873 nan 8.230 nan 0.000 0.663 10 G N 0.459 109.256 108.800 -0.005 0.000 2.179 10 G HA2 -0.323 3.650 3.960 0.022 0.000 0.260 10 G HA3 -0.323 3.650 3.960 0.022 0.000 0.260 10 G C -0.082 174.853 174.900 0.058 0.000 0.977 10 G CA 0.439 45.544 45.100 0.008 0.000 0.641 10 G HN 1.134 nan 8.290 nan 0.000 0.533 11 Y N 1.861 122.173 120.300 0.019 0.000 2.712 11 Y HA 0.421 4.983 4.550 0.020 0.000 0.333 11 Y C 0.471 176.487 175.900 0.195 0.000 1.225 11 Y CA 0.416 58.592 58.100 0.126 0.000 1.499 11 Y CB 0.598 39.170 38.460 0.186 0.000 1.288 11 Y HN 0.357 nan 8.280 nan 0.000 0.575 12 E N 6.262 126.050 120.200 -0.688 0.000 2.165 12 E HA 0.152 4.515 4.350 0.022 0.000 0.266 12 E C -2.050 174.187 176.600 -0.605 0.000 0.889 12 E CA -0.984 55.162 56.400 -0.423 0.000 0.756 12 E CB 0.679 30.260 29.700 -0.198 0.000 1.131 12 E HN 0.726 nan 8.360 nan 0.000 0.411 13 Y N 4.513 124.670 120.300 -0.240 0.000 2.504 13 Y HA 0.195 4.751 4.550 0.009 0.000 0.351 13 Y C -0.780 175.161 175.900 0.068 0.000 0.988 13 Y CA -0.364 57.755 58.100 0.032 0.000 1.239 13 Y CB 0.692 39.252 38.460 0.167 0.000 1.128 13 Y HN 0.441 nan 8.280 nan 0.000 0.525 14 D N 8.764 128.984 120.400 -0.299 0.000 2.392 14 D HA 0.284 4.937 4.640 0.022 0.000 0.228 14 D C -2.074 174.057 176.300 -0.282 0.000 1.074 14 D CA -2.627 51.256 54.000 -0.194 0.000 0.838 14 D CB 2.126 42.854 40.800 -0.121 0.000 1.067 14 D HN 0.297 nan 8.370 nan 0.000 0.511 15 P HA -0.163 nan 4.420 nan 0.000 0.217 15 P C 1.004 178.295 177.300 -0.016 0.000 1.151 15 P CA 1.433 64.522 63.100 -0.018 0.000 0.849 15 P CB 0.237 32.019 31.700 0.136 0.000 0.787 16 A N -0.224 122.570 122.820 -0.043 0.000 2.019 16 A HA -0.212 4.121 4.320 0.022 0.000 0.219 16 A C 1.917 179.439 177.584 -0.103 0.000 1.164 16 A CA 1.502 53.508 52.037 -0.051 0.000 0.644 16 A CB -1.042 17.930 19.000 -0.046 0.000 0.805 16 A HN 0.249 nan 8.150 nan 0.000 0.449 17 E N -1.059 119.022 120.200 -0.199 0.000 2.489 17 E HA 0.062 4.425 4.350 0.022 0.000 0.193 17 E C -0.077 176.141 176.600 -0.637 0.000 1.057 17 E CA 0.031 56.204 56.400 -0.379 0.000 0.866 17 E CB 0.130 29.557 29.700 -0.454 0.000 0.916 17 E HN 0.705 nan 8.360 nan 0.000 0.500 27 N N 0.111 118.848 118.700 0.061 0.000 2.776 27 N HA -0.154 4.599 4.740 0.022 0.000 0.250 27 N C -0.289 175.276 175.510 0.092 0.000 1.112 27 N CA 0.156 53.244 53.050 0.064 0.000 0.733 27 N CB -0.639 37.873 38.487 0.041 0.000 1.097 27 N HN 0.008 nan 8.380 nan 0.000 0.558 28 V N 1.978 121.974 119.914 0.137 0.000 2.405 28 V HA 0.218 4.351 4.120 0.022 0.000 0.264 28 V C -1.399 174.820 176.094 0.208 0.000 1.048 28 V CA -0.836 61.547 62.300 0.138 0.000 0.966 28 V CB 0.674 32.584 31.823 0.145 0.000 1.015 28 V HN 0.042 nan 8.190 nan 0.000 0.477 29 P HA 0.054 nan 4.420 nan 0.000 0.272 29 P C 0.803 178.147 177.300 0.073 0.000 1.230 29 P CA -0.208 62.991 63.100 0.166 0.000 0.788 29 P CB 0.866 32.621 31.700 0.092 0.000 0.949 30 F N 2.089 121.955 119.950 -0.140 0.000 2.161 30 F HA -0.251 4.282 4.527 0.010 0.000 0.300 30 F C 1.741 177.201 175.800 -0.567 0.000 1.089 30 F CA 1.987 59.613 58.000 -0.624 0.000 1.282 30 F CB -0.121 38.436 39.000 -0.737 0.000 1.010 30 F HN 0.288 nan 8.300 nan 0.000 0.485 31 D N -0.396 119.849 120.400 -0.257 0.000 2.371 31 D HA -0.200 4.453 4.640 0.022 0.000 0.221 31 D C 1.695 177.820 176.300 -0.292 0.000 0.986 31 D CA 0.672 54.498 54.000 -0.290 0.000 0.899 31 D CB -0.780 39.949 40.800 -0.117 0.000 0.902 31 D HN 0.434 nan 8.370 nan 0.000 0.530 32 Q N -0.324 119.303 119.800 -0.289 0.000 2.384 32 Q HA 0.217 4.570 4.340 0.022 0.000 0.207 32 Q C 0.433 176.238 176.000 -0.325 0.000 0.904 32 Q CA -0.160 55.503 55.803 -0.234 0.000 0.933 32 Q CB 0.204 28.860 28.738 -0.135 0.000 1.077 32 Q HN 0.286 nan 8.270 nan 0.000 0.522 33 L N 3.013 123.899 121.223 -0.563 0.000 2.461 33 L HA 0.216 4.569 4.340 0.022 0.000 0.272 33 L C -1.917 174.696 176.870 -0.428 0.000 1.197 33 L CA -1.878 52.573 54.840 -0.649 0.000 0.836 33 L CB -0.072 41.188 42.059 -1.332 0.000 1.105 33 L HN 0.100 nan 8.230 nan 0.000 0.477 34 P HA 0.040 nan 4.420 nan 0.000 0.272 34 P C -0.355 176.880 177.300 -0.108 0.000 1.240 34 P CA -0.349 62.677 63.100 -0.123 0.000 0.791 34 P CB 0.698 32.375 31.700 -0.038 0.000 0.978 35 D N 0.323 120.673 120.400 -0.084 0.000 2.218 35 D HA -0.155 4.498 4.640 0.022 0.000 0.204 35 D C 1.100 177.391 176.300 -0.016 0.000 0.976 35 D CA 1.429 55.391 54.000 -0.063 0.000 0.853 35 D CB -0.417 40.353 40.800 -0.050 0.000 0.939 35 D HN 0.537 nan 8.370 nan 0.000 0.481 36 D N -1.286 119.115 120.400 0.003 0.000 2.339 36 D HA -0.092 4.560 4.640 0.022 0.000 0.217 36 D C 0.416 176.740 176.300 0.040 0.000 1.050 36 D CA -0.531 53.475 54.000 0.010 0.000 0.856 36 D CB -0.833 39.963 40.800 -0.006 0.000 0.922 36 D HN 0.168 nan 8.370 nan 0.000 0.518 37 W N 1.876 123.085 121.300 -0.151 0.000 2.193 37 W HA 0.278 4.961 4.660 0.038 0.000 0.338 37 W C 0.081 176.517 176.519 -0.138 0.000 1.310 37 W CA -0.503 56.739 57.345 -0.171 0.000 1.243 37 W CB 0.548 29.836 29.460 -0.286 0.000 1.165 37 W HN 0.200 nan 8.180 nan 0.000 0.566 38 C N 4.961 123.825 119.300 -0.727 0.000 3.080 38 C HA 0.583 5.056 4.460 0.022 0.000 0.307 38 C C 0.352 174.605 174.990 -1.228 0.000 1.311 38 C CA -1.783 56.863 59.018 -0.620 0.000 1.533 38 C CB 0.596 28.151 27.740 -0.307 0.000 1.970 38 C HN 0.921 nan 8.230 nan 0.000 0.467 39 C N 3.824 122.796 119.300 -0.547 0.000 2.502 39 C HA 0.253 4.726 4.460 0.022 0.000 0.404 39 C C -0.277 174.418 174.990 -0.491 0.000 1.409 39 C CA -0.033 58.795 59.018 -0.315 0.000 1.648 39 C CB -0.180 27.662 27.740 0.169 0.000 2.571 39 C HN 0.851 nan 8.230 nan 0.000 0.601 40 P HA 0.004 nan 4.420 nan 0.000 0.236 40 P C 1.117 178.236 177.300 -0.302 0.000 1.177 40 P CA 0.983 63.815 63.100 -0.448 0.000 0.773 40 P CB 0.109 31.555 31.700 -0.423 0.000 0.878 41 V N 0.092 119.841 119.914 -0.275 0.000 2.672 41 V HA -0.052 4.080 4.120 0.022 0.000 0.242 41 V C 2.584 178.630 176.094 -0.080 0.000 1.059 41 V CA 1.838 64.064 62.300 -0.124 0.000 1.081 41 V CB -0.529 31.271 31.823 -0.038 0.000 0.752 41 V HN 0.279 nan 8.190 nan 0.000 0.472 42 C N -0.999 118.258 119.300 -0.072 0.000 3.403 42 C HA 0.680 5.153 4.460 0.022 0.000 0.317 42 C C 1.890 176.848 174.990 -0.054 0.000 1.346 42 C CA 0.102 59.093 59.018 -0.045 0.000 1.743 42 C CB 0.238 27.966 27.740 -0.021 0.000 2.308 42 C HN 0.876 nan 8.230 nan 0.000 0.675 43 G N 1.492 110.239 108.800 -0.089 0.000 2.176 43 G HA2 -0.171 3.802 3.960 0.022 0.000 0.253 43 G HA3 -0.171 3.802 3.960 0.022 0.000 0.253 43 G C 0.124 175.000 174.900 -0.040 0.000 0.979 43 G CA 0.726 45.769 45.100 -0.095 0.000 0.641 43 G HN 1.764 nan 8.290 nan 0.000 0.530 44 V N -0.923 119.007 119.914 0.026 0.000 3.185 44 V HA 0.783 4.916 4.120 0.022 0.000 0.305 44 V C 0.950 177.149 176.094 0.175 0.000 1.090 44 V CA 0.242 62.598 62.300 0.093 0.000 1.107 44 V CB 1.250 33.139 31.823 0.111 0.000 1.061 44 V HN 0.468 nan 8.190 nan 0.000 0.480 45 S N 1.429 117.235 115.700 0.178 0.000 2.634 45 S HA 0.282 4.765 4.470 0.022 0.000 0.261 45 S C 1.052 175.872 174.600 0.366 0.000 1.271 45 S CA -0.562 57.762 58.200 0.207 0.000 0.985 45 S CB 0.819 64.088 63.200 0.116 0.000 0.968 45 S HN 0.816 nan 8.310 nan 0.000 0.568 46 K N 1.083 121.632 120.400 0.248 0.000 2.281 46 K HA -0.138 4.195 4.320 0.022 0.000 0.203 46 K C 1.308 178.111 176.600 0.338 0.000 1.046 46 K CA 1.346 57.751 56.287 0.196 0.000 0.938 46 K CB -0.228 32.119 32.500 -0.255 0.000 0.737 46 K HN 0.632 nan 8.250 nan 0.000 0.458 47 D N 0.538 121.082 120.400 0.241 0.000 2.371 47 D HA -0.166 4.487 4.640 0.022 0.000 0.221 47 D C 0.828 177.289 176.300 0.268 0.000 0.986 47 D CA 0.865 54.994 54.000 0.214 0.000 0.899 47 D CB -0.020 40.855 40.800 0.126 0.000 0.902 47 D HN 0.219 nan 8.370 nan 0.000 0.530 48 Q N -0.669 119.352 119.800 0.367 0.000 2.201 48 Q HA 0.205 4.557 4.340 0.022 0.000 0.236 48 Q C -0.802 175.340 176.000 0.237 0.000 0.857 48 Q CA -0.340 55.613 55.803 0.249 0.000 1.025 48 Q CB 0.302 29.130 28.738 0.149 0.000 1.124 48 Q HN 0.158 nan 8.270 nan 0.000 0.473 49 F N -0.247 119.832 119.950 0.214 0.000 2.507 49 F HA 0.414 4.957 4.527 0.026 0.000 0.327 49 F C 0.427 176.345 175.800 0.196 0.000 1.068 49 F CA -0.704 57.425 58.000 0.214 0.000 0.965 49 F CB 2.008 41.150 39.000 0.237 0.000 1.192 49 F HN -0.284 nan 8.300 nan 0.000 0.476 50 S N 2.136 118.019 115.700 0.305 0.000 2.542 50 S HA 0.557 5.040 4.470 0.022 0.000 0.293 50 S C -2.834 171.774 174.600 0.013 0.000 1.089 50 S CA -1.473 56.831 58.200 0.172 0.000 0.961 50 S CB 2.168 65.400 63.200 0.052 0.000 1.062 50 S HN 0.186 nan 8.310 nan 0.000 0.483 51 P HA 0.431 nan 4.420 nan 0.000 0.268 51 P C -0.950 176.166 177.300 -0.306 0.000 1.205 51 P CA -0.016 62.733 63.100 -0.584 0.000 0.771 51 P CB 0.474 31.907 31.700 -0.445 0.000 0.858 52 A N 0.000 122.629 122.820 -0.318 0.000 2.254 52 A HA 0.000 4.333 4.320 0.022 0.000 0.244 52 A CA 0.000 51.936 52.037 -0.168 0.000 0.836 52 A CB 0.000 18.933 19.000 -0.113 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486