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 3fks_1_I DATA FIRST_RESID 8 DATA SEQUENCE ISYAAYLNVA AQAIRSXXXX ELQTXSVLNR SQTDAFYTQY KNXXXASEPT DATA SEQUENCE PITK 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.143 176.117 0.043 0.000 1.063 8 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 8 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 9 S N 4.329 120.054 115.700 0.042 0.000 2.638 9 S HA 0.457 4.927 4.470 -0.000 0.000 0.302 9 S C 0.334 175.085 174.600 0.251 0.000 1.096 9 S CA -0.301 57.979 58.200 0.132 0.000 0.953 9 S CB 0.957 64.202 63.200 0.076 0.000 1.107 9 S HN 0.663 nan 8.310 nan 0.000 0.503 10 Y N 2.565 122.965 120.300 0.166 0.000 2.293 10 Y HA 0.083 4.633 4.550 -0.000 0.000 0.291 10 Y C 2.178 178.160 175.900 0.137 0.000 1.137 10 Y CA 2.015 60.226 58.100 0.184 0.000 1.202 10 Y CB -0.539 37.965 38.460 0.073 0.000 0.990 10 Y HN 0.741 nan 8.280 nan 0.000 0.537 11 A N -0.042 122.869 122.820 0.152 0.000 2.067 11 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 11 A C 2.286 179.852 177.584 -0.029 0.000 1.158 11 A CA 1.413 53.478 52.037 0.048 0.000 0.661 11 A CB -1.107 17.936 19.000 0.070 0.000 0.801 11 A HN 0.555 nan 8.150 nan 0.000 0.452 12 A N -1.646 121.157 122.820 -0.029 0.000 1.903 12 A HA 0.083 4.403 4.320 -0.000 0.000 0.213 12 A C 1.916 179.411 177.584 -0.148 0.000 1.185 12 A CA 0.974 52.952 52.037 -0.097 0.000 0.628 12 A CB -0.700 18.221 19.000 -0.131 0.000 0.830 12 A HN 0.482 nan 8.150 nan 0.000 0.446 13 Y N 0.265 120.466 120.300 -0.165 0.000 2.465 13 Y HA -0.111 4.439 4.550 -0.000 0.000 0.289 13 Y C 1.926 177.678 175.900 -0.246 0.000 1.150 13 Y CA 1.400 59.377 58.100 -0.204 0.000 1.293 13 Y CB -0.155 38.149 38.460 -0.259 0.000 0.977 13 Y HN 0.211 nan 8.280 nan 0.000 0.556 14 L N -1.308 119.828 121.223 -0.146 0.000 2.357 14 L HA -0.045 4.294 4.340 -0.000 0.000 0.211 14 L C 2.231 179.054 176.870 -0.078 0.000 1.075 14 L CA 0.456 55.212 54.840 -0.140 0.000 0.830 14 L CB -0.407 41.542 42.059 -0.183 0.000 0.996 14 L HN 0.236 nan 8.230 nan 0.000 0.467 15 N N 0.755 119.410 118.700 -0.074 0.000 2.069 15 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 15 N C 1.814 177.292 175.510 -0.054 0.000 1.031 15 N CA 1.583 54.599 53.050 -0.056 0.000 0.852 15 N CB 0.190 38.643 38.487 -0.057 0.000 1.018 15 N HN 0.026 nan 8.380 nan 0.000 0.423 16 V N 1.714 121.587 119.914 -0.069 0.000 2.282 16 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 16 V C 2.626 178.697 176.094 -0.040 0.000 1.057 16 V CA 2.113 64.377 62.300 -0.060 0.000 1.032 16 V CB -1.140 30.637 31.823 -0.076 0.000 0.645 16 V HN 0.485 nan 8.190 nan 0.000 0.447 17 A N -0.146 122.653 122.820 -0.035 0.000 1.933 17 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 17 A C 2.372 179.943 177.584 -0.022 0.000 1.175 17 A CA 1.971 53.994 52.037 -0.024 0.000 0.628 17 A CB -0.723 18.264 19.000 -0.022 0.000 0.814 17 A HN 0.620 nan 8.150 nan 0.000 0.444 18 A N -1.170 121.635 122.820 -0.025 0.000 2.067 18 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 18 A C 2.119 179.692 177.584 -0.018 0.000 1.158 18 A CA 1.599 53.624 52.037 -0.019 0.000 0.661 18 A CB -0.350 18.638 19.000 -0.020 0.000 0.801 18 A HN 0.562 nan 8.150 nan 0.000 0.452 19 Q N -0.155 119.632 119.800 -0.022 0.000 2.212 19 Q HA 0.013 4.353 4.340 -0.000 0.000 0.199 19 Q C 2.066 178.056 176.000 -0.017 0.000 0.950 19 Q CA 1.333 57.123 55.803 -0.021 0.000 0.863 19 Q CB -0.317 28.406 28.738 -0.026 0.000 0.944 19 Q HN 0.535 nan 8.270 nan 0.000 0.465 20 A N 1.168 123.978 122.820 -0.016 0.000 1.972 20 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 20 A C 1.755 179.334 177.584 -0.009 0.000 1.169 20 A CA 0.825 52.854 52.037 -0.013 0.000 0.635 20 A CB -0.500 18.493 19.000 -0.012 0.000 0.810 20 A HN 0.415 nan 8.150 nan 0.000 0.446 21 I N -0.005 120.560 120.570 -0.009 0.000 3.699 21 I HA 0.006 4.176 4.170 -0.000 0.000 0.306 21 I C 2.207 178.320 176.117 -0.006 0.000 1.320 21 I CA 0.417 61.713 61.300 -0.007 0.000 1.220 21 I CB -0.604 37.393 38.000 -0.006 0.000 1.075 21 I HN 0.396 nan 8.210 nan 0.000 0.437 22 R N 0.985 121.481 120.500 -0.007 0.000 2.334 22 R HA 0.436 4.776 4.340 -0.000 0.000 0.216 22 R C 1.237 177.534 176.300 -0.005 0.000 0.905 22 R CA 0.791 56.887 56.100 -0.006 0.000 1.064 22 R CB -1.069 29.226 30.300 -0.008 0.000 1.046 22 R HN 0.516 nan 8.270 nan 0.000 0.508 29 L N 2.783 124.005 121.223 -0.000 0.000 2.956 29 L HA 0.345 4.685 4.340 -0.000 0.000 0.232 29 L C 0.201 177.070 176.870 -0.000 0.000 1.291 29 L CA -0.119 54.721 54.840 -0.000 0.000 1.122 29 L CB 0.750 42.809 42.059 0.000 0.000 1.461 29 L HN 0.557 nan 8.230 nan 0.000 0.470 30 Q N -0.484 119.316 119.800 -0.000 0.000 2.706 30 Q HA 0.257 4.597 4.340 -0.000 0.000 0.250 30 Q C 0.191 176.191 176.000 -0.000 0.000 1.120 30 Q CA -0.357 55.446 55.803 -0.000 0.000 0.972 30 Q CB 1.098 29.835 28.738 -0.001 0.000 1.173 30 Q HN 0.180 nan 8.270 nan 0.000 0.522 34 V N 2.534 122.449 119.914 0.001 0.000 2.453 34 V HA -0.110 4.010 4.120 -0.000 0.000 0.252 34 V C 2.072 178.166 176.094 -0.001 0.000 1.068 34 V CA 2.037 64.337 62.300 -0.000 0.000 1.070 34 V CB -0.514 31.308 31.823 -0.000 0.000 0.664 34 V HN 0.389 nan 8.190 nan 0.000 0.461 35 L N 0.999 122.222 121.223 -0.000 0.000 2.446 35 L HA 0.115 4.454 4.340 -0.000 0.000 0.219 35 L C 2.338 179.208 176.870 -0.000 0.000 1.116 35 L CA 1.757 56.597 54.840 -0.001 0.000 0.844 35 L CB -1.128 40.931 42.059 -0.000 0.000 0.970 35 L HN 0.462 nan 8.230 nan 0.000 0.457 36 N N -0.482 118.218 118.700 0.001 0.000 2.409 36 N HA -0.081 4.659 4.740 -0.000 0.000 0.179 36 N C 1.928 177.439 175.510 0.001 0.000 1.032 36 N CA 1.260 54.312 53.050 0.002 0.000 0.898 36 N CB -0.697 37.792 38.487 0.004 0.000 0.971 36 N HN 0.445 nan 8.380 nan 0.000 0.441 37 R N 0.633 121.133 120.500 -0.001 0.000 2.312 37 R HA 0.292 4.632 4.340 -0.000 0.000 0.205 37 R C 2.429 178.725 176.300 -0.006 0.000 0.904 37 R CA 1.188 57.286 56.100 -0.002 0.000 1.052 37 R CB -1.202 29.097 30.300 -0.001 0.000 1.014 37 R HN 0.749 nan 8.270 nan 0.000 0.503 38 S N -0.963 114.734 115.700 -0.006 0.000 2.428 38 S HA 0.039 4.509 4.470 -0.000 0.000 0.230 38 S C 0.825 175.418 174.600 -0.012 0.000 1.014 38 S CA 0.547 58.742 58.200 -0.009 0.000 0.957 38 S CB 0.196 63.392 63.200 -0.008 0.000 0.784 38 S HN 0.490 nan 8.310 nan 0.000 0.499 39 Q N -0.671 119.122 119.800 -0.011 0.000 2.534 39 Q HA 0.587 4.927 4.340 -0.000 0.000 0.290 39 Q C -1.455 174.537 176.000 -0.013 0.000 0.991 39 Q CA -0.292 55.502 55.803 -0.015 0.000 0.783 39 Q CB 2.133 30.862 28.738 -0.016 0.000 1.470 39 Q HN 0.313 nan 8.270 nan 0.000 0.406 40 T N -0.031 114.511 114.554 -0.021 0.000 2.853 40 T HA 0.422 4.772 4.350 -0.000 0.000 0.311 40 T C -1.882 172.795 174.700 -0.039 0.000 1.307 40 T CA -0.580 61.509 62.100 -0.018 0.000 1.019 40 T CB 1.060 69.920 68.868 -0.013 0.000 1.264 40 T HN 0.382 nan 8.240 nan 0.000 0.497 41 D N 2.505 122.891 120.400 -0.023 0.000 2.373 41 D HA 0.608 5.248 4.640 -0.000 0.000 0.227 41 D C -0.510 175.751 176.300 -0.064 0.000 1.091 41 D CA -0.179 53.790 54.000 -0.050 0.000 0.840 41 D CB 1.420 42.250 40.800 0.049 0.000 1.060 41 D HN 0.724 nan 8.370 nan 0.000 0.502 42 A N 2.340 125.021 122.820 -0.232 0.000 2.374 42 A HA 0.712 5.032 4.320 -0.000 0.000 0.305 42 A C -1.342 176.008 177.584 -0.391 0.000 1.053 42 A CA -0.740 51.206 52.037 -0.151 0.000 0.726 42 A CB 0.969 19.938 19.000 -0.053 0.000 1.229 42 A HN 0.368 nan 8.150 nan 0.000 0.431 43 F N 2.423 122.399 119.950 0.044 0.000 2.553 43 F HA 0.440 4.966 4.527 -0.001 0.000 0.335 43 F C -0.256 175.562 175.800 0.030 0.000 1.148 43 F CA -0.473 57.515 58.000 -0.019 0.000 0.963 43 F CB 1.425 40.398 39.000 -0.045 0.000 1.217 43 F HN 0.640 nan 8.300 nan 0.000 0.441 44 Y N 0.038 120.427 120.300 0.149 0.000 2.352 44 Y HA 0.844 5.393 4.550 -0.001 0.000 0.326 44 Y C -0.498 175.470 175.900 0.114 0.000 1.166 44 Y CA -1.092 57.077 58.100 0.115 0.000 1.182 44 Y CB 1.232 39.731 38.460 0.066 0.000 1.216 44 Y HN 0.430 nan 8.280 nan 0.000 0.474 45 T N 3.965 118.665 114.554 0.244 0.000 3.050 45 T HA 0.215 4.565 4.350 -0.000 0.000 0.310 45 T C -0.649 174.146 174.700 0.157 0.000 0.978 45 T CA -0.903 61.260 62.100 0.104 0.000 1.013 45 T CB 0.943 69.825 68.868 0.023 0.000 1.000 45 T HN 0.754 nan 8.240 nan 0.000 0.447 46 Q N 1.667 121.539 119.800 0.120 0.000 2.700 46 Q HA 0.342 4.682 4.340 -0.000 0.000 0.232 46 Q C -1.008 174.994 176.000 0.005 0.000 1.110 46 Q CA 0.204 56.082 55.803 0.126 0.000 1.026 46 Q CB 0.546 29.338 28.738 0.091 0.000 1.311 46 Q HN 0.624 nan 8.270 nan 0.000 0.583 47 Y N -1.773 118.556 120.300 0.048 0.000 2.571 47 Y HA 0.550 5.101 4.550 0.002 0.000 0.341 47 Y C 0.047 175.963 175.900 0.027 0.000 1.076 47 Y CA -0.484 57.636 58.100 0.033 0.000 1.029 47 Y CB 1.747 40.225 38.460 0.031 0.000 1.308 47 Y HN 0.589 nan 8.280 nan 0.000 0.461 48 K N 0.171 120.681 120.400 0.183 0.000 2.409 48 K HA 0.785 5.105 4.320 -0.000 0.000 0.252 48 K C -0.055 176.614 176.600 0.115 0.000 1.036 48 K CA -0.420 55.934 56.287 0.112 0.000 0.871 48 K CB -0.232 32.301 32.500 0.055 0.000 1.374 48 K HN 1.120 nan 8.250 nan 0.000 0.459 54 S N -0.336 115.455 115.700 0.151 0.000 2.596 54 S HA 0.734 5.203 4.470 -0.000 0.000 0.260 54 S C 0.397 174.951 174.600 -0.078 0.000 1.336 54 S CA 0.902 59.128 58.200 0.044 0.000 0.993 54 S CB 0.259 63.468 63.200 0.016 0.000 0.923 54 S HN 2.327 nan 8.310 nan 0.000 0.567 55 E N 1.031 121.078 120.200 -0.255 0.000 2.343 55 E HA 0.621 4.971 4.350 -0.000 0.000 0.286 55 E C -3.195 173.237 176.600 -0.280 0.000 0.915 55 E CA -1.552 54.540 56.400 -0.513 0.000 0.784 55 E CB 0.044 29.010 29.700 -1.223 0.000 1.251 55 E HN 0.633 nan 8.360 nan 0.000 0.407 56 P HA 0.269 nan 4.420 nan 0.000 0.272 56 P C 0.067 177.296 177.300 -0.117 0.000 1.254 56 P CA -0.271 62.765 63.100 -0.107 0.000 0.795 56 P CB 0.427 32.098 31.700 -0.049 0.000 1.022 57 T N 2.494 117.000 114.554 -0.080 0.000 2.908 57 T HA 0.147 4.497 4.350 -0.000 0.000 0.301 57 T C -2.142 172.494 174.700 -0.105 0.000 1.019 57 T CA -0.427 61.622 62.100 -0.084 0.000 1.152 57 T CB -0.661 68.172 68.868 -0.059 0.000 0.966 57 T HN 0.278 nan 8.240 nan 0.000 0.540 58 P HA 0.261 nan 4.420 nan 0.000 0.275 58 P C -0.390 176.836 177.300 -0.123 0.000 1.276 58 P CA -0.322 62.700 63.100 -0.129 0.000 0.782 58 P CB 0.227 31.866 31.700 -0.100 0.000 0.851 59 I N 1.216 121.586 120.570 -0.334 0.000 2.924 59 I HA 0.414 4.584 4.170 -0.000 0.000 0.316 59 I C 1.073 176.973 176.117 -0.362 0.000 1.014 59 I CA -0.618 60.496 61.300 -0.308 0.000 1.106 59 I CB 1.200 38.984 38.000 -0.361 0.000 1.311 59 I HN 0.182 nan 8.210 nan 0.000 0.502 60 T N 1.496 115.910 114.554 -0.233 0.000 2.881 60 T HA 0.544 4.894 4.350 -0.000 0.000 0.278 60 T C 0.264 174.912 174.700 -0.087 0.000 0.982 60 T CA -0.284 61.590 62.100 -0.378 0.000 0.989 60 T CB 0.858 69.438 68.868 -0.480 0.000 1.058 60 T HN 0.769 nan 8.240 nan 0.000 0.529 61 K N 0.000 120.373 120.400 -0.045 0.000 2.780 61 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 61 K CA 0.000 56.352 56.287 0.109 0.000 0.838 61 K CB 0.000 32.520 32.500 0.033 0.000 1.064 61 K HN 0.000 nan 8.250 nan 0.000 0.543