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 1fd4_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 I N 1.908 122.477 120.570 -0.002 0.000 2.452 2 I HA 0.450 4.620 4.170 0.000 0.000 0.287 2 I C 1.147 177.261 176.117 -0.004 0.000 1.079 2 I CA 0.646 61.944 61.300 -0.005 0.000 1.387 2 I CB 1.292 39.287 38.000 -0.007 0.000 1.404 2 I HN 0.678 nan 8.210 nan 0.000 0.522 3 G N 4.585 113.382 108.800 -0.005 0.000 4.299 3 G HA2 0.298 4.258 3.960 0.000 0.000 0.290 3 G HA3 0.298 4.258 3.960 0.000 0.000 0.290 3 G C -0.670 174.226 174.900 -0.007 0.000 1.019 3 G CA -0.167 44.931 45.100 -0.004 0.000 0.790 3 G HN 0.750 nan 8.290 nan 0.000 0.452 4 D N -2.367 118.027 120.400 -0.010 0.000 2.623 4 D HA 0.445 5.085 4.640 0.000 0.000 0.241 4 D C -2.390 173.900 176.300 -0.017 0.000 1.241 4 D CA -1.402 52.591 54.000 -0.012 0.000 0.788 4 D CB 1.994 42.788 40.800 -0.010 0.000 1.413 4 D HN -0.172 nan 8.370 nan 0.000 0.429 5 P HA -0.098 nan 4.420 nan 0.000 0.217 5 P C 1.645 178.931 177.300 -0.024 0.000 1.150 5 P CA 1.349 64.434 63.100 -0.025 0.000 0.832 5 P CB 0.017 31.701 31.700 -0.027 0.000 0.787 6 V N -3.704 116.199 119.914 -0.020 0.000 2.453 6 V HA -0.149 3.971 4.120 0.000 0.000 0.247 6 V C 1.977 178.060 176.094 -0.017 0.000 1.048 6 V CA 2.330 64.619 62.300 -0.018 0.000 1.049 6 V CB -2.286 29.528 31.823 -0.015 0.000 0.672 6 V HN 0.029 nan 8.190 nan 0.000 0.457 7 T N -0.244 114.301 114.554 -0.015 0.000 2.720 7 T HA -0.260 4.090 4.350 0.000 0.000 0.268 7 T C 2.021 176.711 174.700 -0.017 0.000 1.037 7 T CA 2.084 64.175 62.100 -0.014 0.000 1.144 7 T CB -0.774 68.087 68.868 -0.011 0.000 0.864 7 T HN 0.711 nan 8.240 nan 0.000 0.444 8 c N 1.062 119.650 118.600 -0.021 0.000 2.413 8 c HA -0.009 4.561 4.570 0.000 0.000 0.277 8 c C 2.626 176.697 174.090 -0.032 0.000 1.228 8 c CA 0.598 56.910 56.329 -0.028 0.000 1.731 8 c CB -1.483 41.007 42.510 -0.033 0.000 2.042 8 c HN 0.559 nan 8.230 nan 0.000 0.468 9 L N 0.706 121.910 121.223 -0.032 0.000 2.093 9 L HA -0.121 4.220 4.340 0.000 0.000 0.208 9 L C 2.751 179.607 176.870 -0.025 0.000 1.085 9 L CA 1.936 56.756 54.840 -0.033 0.000 0.755 9 L CB -0.731 41.310 42.059 -0.031 0.000 0.904 9 L HN 0.430 nan 8.230 nan 0.000 0.435 10 K N 0.166 120.555 120.400 -0.020 0.000 2.209 10 K HA -0.179 4.141 4.320 0.000 0.000 0.204 10 K C 2.108 178.700 176.600 -0.014 0.000 1.048 10 K CA 1.544 57.822 56.287 -0.015 0.000 0.940 10 K CB 0.005 32.498 32.500 -0.012 0.000 0.729 10 K HN 0.331 nan 8.250 nan 0.000 0.451 11 S N -1.259 114.432 115.700 -0.016 0.000 2.603 11 S HA 0.118 4.588 4.470 0.000 0.000 0.220 11 S C 1.191 175.782 174.600 -0.015 0.000 0.967 11 S CA 0.510 58.702 58.200 -0.013 0.000 0.920 11 S CB 0.272 63.464 63.200 -0.013 0.000 0.773 11 S HN 0.536 nan 8.310 nan 0.000 0.529 12 G N 0.096 108.885 108.800 -0.019 0.000 2.176 12 G HA2 -0.037 3.923 3.960 0.000 0.000 0.232 12 G HA3 -0.037 3.923 3.960 0.000 0.000 0.232 12 G C 0.256 175.136 174.900 -0.033 0.000 0.986 12 G CA -0.029 45.060 45.100 -0.019 0.000 0.643 12 G HN 1.188 nan 8.290 nan 0.000 0.522 13 A N -0.740 122.052 122.820 -0.046 0.000 2.298 13 A HA 0.920 5.240 4.320 0.000 0.000 0.302 13 A C 0.049 177.569 177.584 -0.107 0.000 1.177 13 A CA -0.493 51.496 52.037 -0.079 0.000 0.912 13 A CB 0.836 19.793 19.000 -0.071 0.000 1.331 13 A HN 0.741 nan 8.150 nan 0.000 0.504 14 I N -0.718 119.748 120.570 -0.173 0.000 2.530 14 I HA 0.290 4.460 4.170 0.000 0.000 0.297 14 I C -0.870 175.165 176.117 -0.136 0.000 1.011 14 I CA -0.371 60.818 61.300 -0.185 0.000 1.107 14 I CB 1.875 39.674 38.000 -0.336 0.000 1.285 14 I HN 0.450 nan 8.210 nan 0.000 0.436 15 c N 4.902 123.445 118.600 -0.095 0.000 2.246 15 c HA 0.338 4.908 4.570 0.000 0.000 0.329 15 c C 0.058 174.108 174.090 -0.066 0.000 1.221 15 c CA -0.306 55.982 56.329 -0.069 0.000 1.697 15 c CB -1.057 41.415 42.510 -0.063 0.000 2.312 15 c HN 0.592 nan 8.230 nan 0.000 0.509 16 H N 3.709 122.689 119.070 -0.149 0.000 2.489 16 H HA 0.373 4.930 4.556 0.000 0.000 0.343 16 H C -2.533 172.695 175.328 -0.167 0.000 1.086 16 H CA -1.620 54.322 56.048 -0.177 0.000 1.198 16 H CB 2.138 31.764 29.762 -0.227 0.000 1.490 16 H HN 0.334 nan 8.280 nan 0.000 0.504 17 P HA -0.053 nan 4.420 nan 0.000 0.268 17 P C 0.773 178.052 177.300 -0.035 0.000 1.205 17 P CA 0.285 63.311 63.100 -0.124 0.000 0.771 17 P CB 1.119 32.715 31.700 -0.174 0.000 0.858 18 V N 0.001 119.935 119.914 0.033 0.000 0.524 18 V HA -0.338 3.782 4.120 0.000 0.000 0.092 18 V C 0.603 176.832 176.094 0.224 0.000 2.204 18 V CA 2.436 64.819 62.300 0.138 0.000 3.556 18 V CB -2.597 29.377 31.823 0.253 0.000 0.846 18 V HN 0.729 nan 8.190 nan 0.000 0.884 19 F N -2.716 117.311 119.950 0.129 0.000 2.685 19 F HA 0.788 5.315 4.527 0.000 0.000 0.315 19 F C -0.493 175.317 175.800 0.017 0.000 1.126 19 F CA -1.191 56.847 58.000 0.064 0.000 0.950 19 F CB 1.376 40.397 39.000 0.035 0.000 1.360 19 F HN -0.017 nan 8.300 nan 0.000 0.469 20 c N 2.855 121.525 118.600 0.116 0.000 2.325 20 c HA 0.505 5.075 4.570 0.000 0.000 0.347 20 c C -2.119 172.072 174.090 0.169 0.000 1.263 20 c CA -1.029 55.301 56.329 0.001 0.000 1.806 20 c CB -0.006 42.566 42.510 0.103 0.000 2.405 20 c HN 0.521 nan 8.230 nan 0.000 0.537 21 P HA -0.006 nan 4.420 nan 0.000 0.266 21 P C 0.957 178.288 177.300 0.051 0.000 1.180 21 P CA 0.330 63.502 63.100 0.120 0.000 0.765 21 P CB 0.475 32.147 31.700 -0.046 0.000 0.806 22 R N 3.007 123.518 120.500 0.020 0.000 2.159 22 R HA -0.182 4.159 4.340 0.000 0.000 0.237 22 R C 1.872 178.118 176.300 -0.090 0.000 1.131 22 R CA 1.411 57.500 56.100 -0.018 0.000 0.982 22 R CB -0.473 29.810 30.300 -0.028 0.000 0.868 22 R HN 0.622 nan 8.270 nan 0.000 0.453 23 R N -0.650 119.706 120.500 -0.240 0.000 2.316 23 R HA -0.006 4.335 4.340 0.000 0.000 0.202 23 R C 0.113 176.217 176.300 -0.326 0.000 1.029 23 R CA 0.656 56.560 56.100 -0.327 0.000 1.018 23 R CB -0.104 29.921 30.300 -0.459 0.000 0.888 23 R HN 0.169 nan 8.270 nan 0.000 0.471 24 Y N 0.796 121.089 120.300 -0.013 0.000 2.631 24 Y HA 0.396 4.947 4.550 0.000 0.000 0.328 24 Y C -0.099 175.797 175.900 -0.005 0.000 1.118 24 Y CA -1.459 56.633 58.100 -0.014 0.000 1.206 24 Y CB 1.336 39.778 38.460 -0.030 0.000 1.337 24 Y HN -0.238 nan 8.280 nan 0.000 0.515 25 K N 1.620 122.132 120.400 0.187 0.000 2.323 25 K HA 0.255 4.575 4.320 0.000 0.000 0.259 25 K C -1.142 175.503 176.600 0.075 0.000 0.947 25 K CA -0.735 55.612 56.287 0.100 0.000 0.819 25 K CB 1.610 34.150 32.500 0.067 0.000 1.109 25 K HN 0.797 nan 8.250 nan 0.000 0.429 26 Q N 4.835 124.673 119.800 0.062 0.000 2.289 26 Q HA 0.106 4.447 4.340 0.000 0.000 0.273 26 Q C 0.428 176.443 176.000 0.026 0.000 1.029 26 Q CA 0.074 55.901 55.803 0.041 0.000 0.896 26 Q CB 0.503 29.269 28.738 0.047 0.000 1.182 26 Q HN 0.820 nan 8.270 nan 0.000 0.385 27 I N 0.517 121.095 120.570 0.013 0.000 4.240 27 I HA 0.594 4.764 4.170 0.000 0.000 0.331 27 I C 0.459 176.579 176.117 0.005 0.000 1.381 27 I CA -0.069 61.236 61.300 0.009 0.000 1.136 27 I CB 0.810 38.813 38.000 0.004 0.000 1.137 27 I HN 0.649 nan 8.210 nan 0.000 0.411 28 G N 1.343 110.146 108.800 0.005 0.000 2.360 28 G HA2 0.348 4.309 3.960 0.000 0.000 0.276 28 G HA3 0.348 4.309 3.960 0.000 0.000 0.276 28 G C -0.853 174.050 174.900 0.004 0.000 1.256 28 G CA 0.130 45.233 45.100 0.004 0.000 0.890 28 G HN 0.299 nan 8.290 nan 0.000 0.486 29 T N -3.274 111.281 114.554 0.001 0.000 2.883 29 T HA 0.542 4.892 4.350 0.000 0.000 0.284 29 T C 0.001 174.696 174.700 -0.008 0.000 1.041 29 T CA -0.061 62.040 62.100 0.001 0.000 1.007 29 T CB 1.653 70.524 68.868 0.006 0.000 1.220 29 T HN 1.027 nan 8.240 nan 0.000 0.552 30 c N 0.829 119.423 118.600 -0.010 0.000 2.647 30 c HA 0.726 5.296 4.570 0.000 0.000 0.296 30 c C 2.050 176.132 174.090 -0.013 0.000 1.403 30 c CA -0.027 56.292 56.329 -0.016 0.000 1.781 30 c CB -1.446 41.049 42.510 -0.026 0.000 2.464 30 c HN 1.329 nan 8.230 nan 0.000 0.559 31 G N 1.524 110.319 108.800 -0.007 0.000 2.779 31 G HA2 -0.266 3.694 3.960 0.000 0.000 0.230 31 G HA3 -0.266 3.694 3.960 0.000 0.000 0.230 31 G C 0.315 175.212 174.900 -0.004 0.000 1.243 31 G CA 0.268 45.365 45.100 -0.005 0.000 0.769 31 G HN 0.494 nan 8.290 nan 0.000 0.516 32 L N 2.337 123.555 121.223 -0.008 0.000 2.473 32 L HA 0.283 4.623 4.340 0.000 0.000 0.268 32 L C -1.651 175.218 176.870 -0.001 0.000 1.215 32 L CA -1.521 53.315 54.840 -0.007 0.000 0.823 32 L CB 0.072 42.123 42.059 -0.014 0.000 1.099 32 L HN 0.063 nan 8.230 nan 0.000 0.483 33 P HA 0.010 nan 4.420 nan 0.000 0.263 33 P C 0.703 178.011 177.300 0.014 0.000 1.195 33 P CA 0.829 63.934 63.100 0.009 0.000 0.762 33 P CB 0.574 32.280 31.700 0.009 0.000 0.799 34 G N 2.192 111.006 108.800 0.024 0.000 2.220 34 G HA2 -0.273 3.687 3.960 0.000 0.000 0.269 34 G HA3 -0.273 3.687 3.960 0.000 0.000 0.269 34 G C 0.416 175.336 174.900 0.033 0.000 0.977 34 G CA 0.584 45.707 45.100 0.038 0.000 0.634 34 G HN 0.787 nan 8.290 nan 0.000 0.539 35 T N -0.599 113.962 114.554 0.013 0.000 2.919 35 T HA 0.584 4.934 4.350 0.000 0.000 0.302 35 T C -0.055 174.651 174.700 0.010 0.000 1.031 35 T CA -0.043 62.057 62.100 0.000 0.000 1.127 35 T CB 1.988 70.845 68.868 -0.018 0.000 0.952 35 T HN 0.214 nan 8.240 nan 0.000 0.540 36 K N 1.626 122.033 120.400 0.012 0.000 2.259 36 K HA 0.438 4.758 4.320 0.000 0.000 0.252 36 K C -0.775 175.819 176.600 -0.010 0.000 0.936 36 K CA -0.811 55.484 56.287 0.013 0.000 0.810 36 K CB 1.878 34.396 32.500 0.030 0.000 1.143 36 K HN 0.802 nan 8.250 nan 0.000 0.427 37 c N 3.619 122.209 118.600 -0.017 0.000 2.246 37 c HA 0.460 5.030 4.570 0.000 0.000 0.329 37 c C -0.118 173.942 174.090 -0.050 0.000 1.221 37 c CA -0.384 55.922 56.329 -0.039 0.000 1.697 37 c CB -1.562 40.931 42.510 -0.028 0.000 2.312 37 c HN 0.694 nan 8.230 nan 0.000 0.509 38 c N 6.128 124.663 118.600 -0.110 0.000 2.345 38 c HA 0.497 5.067 4.570 0.000 0.000 0.323 38 c C -0.043 173.941 174.090 -0.178 0.000 1.276 38 c CA -0.825 55.421 56.329 -0.138 0.000 1.543 38 c CB 0.552 42.910 42.510 -0.253 0.000 2.211 38 c HN 0.895 nan 8.230 nan 0.000 0.493 39 K N 3.110 123.485 120.400 -0.041 0.000 2.227 39 K HA 0.268 4.589 4.320 0.000 0.000 0.280 39 K C -0.049 176.616 176.600 0.108 0.000 1.041 39 K CA -0.256 56.032 56.287 0.001 0.000 0.905 39 K CB 0.546 33.061 32.500 0.025 0.000 1.068 39 K HN 0.664 nan 8.250 nan 0.000 0.470 40 K N 4.860 125.323 120.400 0.105 0.000 2.414 40 K HA 0.098 4.418 4.320 0.000 0.000 0.272 40 K C -1.926 174.753 176.600 0.132 0.000 0.993 40 K CA -1.223 55.191 56.287 0.212 0.000 0.964 40 K CB 0.064 32.647 32.500 0.138 0.000 0.925 40 K HN 0.562 nan 8.250 nan 0.000 0.487 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.136 63.100 0.060 0.000 0.000 41 P CB 0.000 31.721 31.700 0.035 0.000 0.000