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 1big_1_A DATA FIRST_RESID 2 DATA SEQUENCE FTDVKcTGSK QcWPVcKQMF GKPNGKcMNG KcRcYS 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 2 F HA 0.000 4.470 4.527 -0.096 0.000 0.279 2 F C 0.000 175.806 175.800 0.011 0.000 0.967 2 F CA 0.000 57.942 58.000 -0.097 0.000 1.383 2 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 3 T N -1.240 113.456 114.554 0.237 0.000 2.864 3 T HA 0.287 4.834 4.350 0.329 0.000 0.289 3 T C -1.570 173.237 174.700 0.178 0.000 1.082 3 T CA -1.982 60.262 62.100 0.239 0.000 1.009 3 T CB 2.517 71.495 68.868 0.183 0.000 1.234 3 T HN 0.208 8.583 8.240 0.224 0.000 0.526 4 D N -0.105 120.378 120.400 0.137 0.000 2.650 4 D HA 0.149 4.845 4.640 0.094 0.000 0.265 4 D C -1.649 174.692 176.300 0.069 0.000 1.339 4 D CA -0.150 53.906 54.000 0.094 0.000 0.816 4 D CB 0.443 41.290 40.800 0.079 0.000 1.091 4 D HN 0.307 8.761 8.370 0.141 0.000 0.483 5 V N -0.304 119.652 119.914 0.071 0.000 2.919 5 V HA 0.193 4.338 4.120 0.042 0.000 0.316 5 V C -2.063 174.059 176.094 0.046 0.000 1.077 5 V CA -2.323 60.007 62.300 0.051 0.000 0.977 5 V CB 3.355 35.208 31.823 0.050 0.000 1.039 5 V HN -0.293 7.883 8.190 0.088 0.067 0.441 6 K N 4.036 124.456 120.400 0.034 0.000 2.368 6 K HA 0.228 4.773 4.320 0.031 -0.206 0.282 6 K C -0.502 176.114 176.600 0.026 0.000 1.035 6 K CA 0.556 56.860 56.287 0.029 0.000 0.973 6 K CB -0.148 32.365 32.500 0.021 0.000 0.957 6 K HN 0.135 8.403 8.250 0.030 0.000 0.474 7 c N 1.529 120.144 118.600 0.024 0.000 2.719 7 c HA 0.356 4.936 4.570 0.017 0.000 0.327 7 c C -0.965 173.131 174.090 0.010 0.000 1.238 7 c CA -2.692 53.648 56.329 0.018 0.000 1.727 7 c CB 3.253 45.774 42.510 0.019 0.000 2.256 7 c HN 0.563 8.707 8.230 0.026 0.101 0.489 8 T N -1.787 112.768 114.554 0.001 0.000 3.533 8 T HA -0.003 4.346 4.350 -0.001 0.000 0.275 8 T C -0.535 174.155 174.700 -0.017 0.000 1.000 8 T CA -1.017 61.079 62.100 -0.006 0.000 1.015 8 T CB -0.571 68.292 68.868 -0.008 0.000 1.153 8 T HN 0.082 8.321 8.240 -0.001 0.000 0.504 9 G N 1.358 110.149 108.800 -0.015 0.000 2.459 9 G HA2 -0.130 3.821 3.960 -0.015 0.000 0.685 9 G HA3 -0.130 3.805 3.960 -0.041 0.000 0.685 9 G C 0.561 175.438 174.900 -0.038 0.000 1.303 9 G CA -0.512 44.572 45.100 -0.028 0.000 0.907 9 G HN -0.788 7.438 8.290 -0.005 0.062 0.632 10 S N 1.506 117.180 115.700 -0.044 0.000 2.381 10 S HA -0.557 3.934 4.470 0.035 0.000 0.230 10 S C 1.535 176.035 174.600 -0.165 0.000 1.052 10 S CA 3.503 61.678 58.200 -0.041 0.000 1.068 10 S CB 0.005 63.186 63.200 -0.032 0.000 0.918 10 S HN 0.492 8.781 8.310 -0.035 0.000 0.448 11 K N 0.512 120.728 120.400 -0.307 0.000 2.034 11 K HA -0.396 3.512 4.320 -0.687 0.000 0.214 11 K C 2.262 178.783 176.600 -0.131 0.000 1.051 11 K CA 2.360 58.428 56.287 -0.365 0.000 0.931 11 K CB -1.336 31.005 32.500 -0.264 0.000 0.715 11 K HN 0.138 8.236 8.250 -0.253 0.000 0.446 12 Q N -0.999 118.765 119.800 -0.060 0.000 2.230 12 Q HA -0.181 4.160 4.340 0.003 0.000 0.202 12 Q C 1.793 177.824 176.000 0.050 0.000 0.963 12 Q CA 2.460 58.263 55.803 0.000 0.000 0.866 12 Q CB 0.269 29.003 28.738 -0.005 0.000 0.931 12 Q HN -0.280 7.944 8.270 -0.076 0.000 0.452 13 c N -0.114 118.526 118.600 0.066 0.000 2.448 13 c HA -0.147 4.457 4.570 0.057 0.000 0.280 13 c C 1.993 176.186 174.090 0.170 0.000 1.398 13 c CA 2.146 58.529 56.329 0.091 0.000 1.774 13 c CB -2.300 40.240 42.510 0.051 0.000 1.888 13 c HN -0.625 7.494 8.230 0.034 0.131 0.519 14 W N 1.286 122.531 121.300 -0.093 0.000 2.353 14 W HA -0.003 4.610 4.660 -0.127 -0.029 0.319 14 W C -0.584 175.908 176.519 -0.046 0.000 1.207 14 W CA 3.205 60.499 57.345 -0.086 0.000 1.291 14 W CB -3.148 26.274 29.460 -0.063 0.000 1.159 14 W HN -0.010 8.251 8.180 0.363 0.137 0.478 15 P HA -0.145 4.333 4.420 0.096 0.000 0.216 15 P C 1.536 178.879 177.300 0.072 0.000 1.153 15 P CA 2.905 66.070 63.100 0.108 0.000 0.848 15 P CB -0.396 31.359 31.700 0.091 0.000 0.787 16 V N -0.971 118.987 119.914 0.074 0.000 2.287 16 V HA -0.494 3.656 4.120 0.050 0.000 0.248 16 V C 1.954 178.094 176.094 0.076 0.000 1.053 16 V CA 5.038 67.376 62.300 0.062 0.000 1.027 16 V CB -0.456 31.402 31.823 0.059 0.000 0.646 16 V HN -0.528 7.716 8.190 0.089 0.000 0.447 17 c N -0.102 118.540 118.600 0.069 0.000 2.466 17 c HA -0.364 4.334 4.570 0.214 0.000 0.278 17 c C 1.834 175.981 174.090 0.094 0.000 1.288 17 c CA 2.812 59.200 56.329 0.098 0.000 1.722 17 c CB -2.156 40.334 42.510 -0.034 0.000 2.017 17 c HN -0.013 8.146 8.230 0.055 0.104 0.488 18 K N 0.120 120.540 120.400 0.034 0.000 2.089 18 K HA -0.502 3.893 4.320 0.007 -0.071 0.210 18 K C 2.413 179.031 176.600 0.031 0.000 1.048 18 K CA 3.583 59.882 56.287 0.021 0.000 0.926 18 K CB -0.306 32.204 32.500 0.017 0.000 0.714 18 K HN -0.152 8.052 8.250 0.022 0.059 0.448 19 Q N -0.671 119.147 119.800 0.031 0.000 2.020 19 Q HA -0.209 4.130 4.340 -0.001 0.000 0.198 19 Q C 2.101 178.084 176.000 -0.027 0.000 0.974 19 Q CA 2.393 58.199 55.803 0.006 0.000 0.829 19 Q CB -0.242 28.502 28.738 0.010 0.000 0.894 19 Q HN -0.205 7.998 8.270 0.041 0.091 0.433 20 M N -1.888 117.701 119.600 -0.017 0.000 2.059 20 M HA -0.319 4.033 4.480 -0.213 0.000 0.259 20 M C 1.786 177.843 176.300 -0.405 0.000 1.072 20 M CA 3.527 58.720 55.300 -0.178 0.000 1.117 20 M CB 0.756 33.338 32.600 -0.030 0.000 1.320 20 M HN -0.270 8.046 8.290 0.045 0.000 0.408 21 F N -5.054 114.884 119.950 -0.020 0.000 2.479 21 F HA 0.135 4.655 4.527 -0.011 0.000 0.280 21 F C 0.992 176.775 175.800 -0.028 0.000 0.982 21 F CA 1.253 59.241 58.000 -0.021 0.000 1.276 21 F CB 1.525 40.510 39.000 -0.026 0.000 1.137 21 F HN -0.044 8.440 8.300 0.307 0.000 0.660 22 G N -3.382 105.515 108.800 0.162 0.000 2.245 22 G HA2 -0.260 3.833 3.960 0.033 0.000 0.116 22 G HA3 -0.260 3.729 3.960 0.048 0.000 0.116 22 G C -1.560 173.351 174.900 0.017 0.000 1.054 22 G CA -0.110 45.024 45.100 0.058 0.000 0.728 22 G HN -0.498 7.915 8.290 0.205 0.000 0.483 23 K N 0.824 121.221 120.400 -0.006 0.000 2.530 23 K HA 0.443 4.709 4.320 -0.090 0.000 0.230 23 K C -1.455 175.027 176.600 -0.197 0.000 1.002 23 K CA -4.189 52.041 56.287 -0.096 0.000 1.014 23 K CB 0.574 33.008 32.500 -0.110 0.000 1.286 23 K HN -0.640 7.631 8.250 0.035 0.000 0.480 24 P HA -0.119 4.341 4.420 -0.143 -0.126 0.239 24 P C -1.519 175.387 177.300 -0.657 0.000 1.184 24 P CA 0.552 63.496 63.100 -0.261 0.000 0.760 24 P CB 0.550 32.151 31.700 -0.165 0.000 0.884 25 N N -2.028 116.126 118.700 -0.911 0.000 2.671 25 N HA 0.108 2.621 4.740 -3.712 0.000 0.303 25 N C -0.802 173.998 175.510 -1.182 0.000 1.277 25 N CA -0.437 51.583 53.050 -1.716 0.000 0.933 25 N CB 2.520 40.443 38.487 -0.939 0.000 1.190 25 N HN -0.435 7.499 8.380 -0.589 0.092 0.600 26 G N -3.926 104.081 108.800 -1.321 0.000 2.359 26 G HA2 -0.132 2.201 3.960 -2.662 0.000 0.303 26 G HA3 -0.132 3.511 3.960 -0.763 -0.141 0.303 26 G C -2.971 171.589 174.900 -0.567 0.000 1.293 26 G CA -0.174 44.099 45.100 -1.379 0.000 0.964 26 G HN 0.008 7.665 8.290 -1.053 0.000 0.531 27 K N -3.208 116.960 120.400 -0.386 0.000 2.466 27 K HA 0.490 4.834 4.320 0.041 0.000 0.260 27 K C -2.401 174.170 176.600 -0.049 0.000 1.011 27 K CA -1.696 54.564 56.287 -0.046 0.000 0.871 27 K CB 3.775 36.338 32.500 0.105 0.000 1.404 27 K HN 0.436 8.278 8.250 -0.489 0.114 0.450 28 c N 0.943 119.541 118.600 -0.004 0.000 2.391 28 c HA 0.505 5.187 4.570 -0.015 -0.121 0.339 28 c C -0.329 173.771 174.090 0.016 0.000 1.205 28 c CA -1.570 54.758 56.329 -0.001 0.000 1.937 28 c CB 0.938 43.451 42.510 0.005 0.000 2.341 28 c HN 0.334 8.573 8.230 0.016 0.000 0.516 29 M N 5.617 125.234 119.600 0.028 0.000 2.090 29 M HA 0.285 4.792 4.480 0.046 0.000 0.277 29 M C -0.614 175.719 176.300 0.055 0.000 0.935 29 M CA -0.731 54.599 55.300 0.051 0.000 0.966 29 M CB 1.489 34.138 32.600 0.083 0.000 1.635 29 M HN 0.815 9.014 8.290 0.028 0.108 0.446 30 N N 6.207 124.933 118.700 0.043 0.000 2.701 30 N HA -0.459 4.298 4.740 0.029 0.000 0.257 30 N C -0.008 175.525 175.510 0.037 0.000 0.969 30 N CA 0.844 53.916 53.050 0.037 0.000 0.786 30 N CB -1.046 37.464 38.487 0.038 0.000 0.917 30 N HN 0.982 9.384 8.380 0.038 0.000 0.541 31 G N -5.570 103.251 108.800 0.035 0.000 2.391 31 G HA2 -0.454 3.523 3.960 0.028 0.000 0.204 31 G HA3 -0.454 3.527 3.960 0.035 0.000 0.204 31 G C -1.310 173.616 174.900 0.043 0.000 1.012 31 G CA -0.014 45.108 45.100 0.035 0.000 0.651 31 G HN -0.044 8.248 8.290 0.032 0.017 0.494 32 K N 1.086 121.520 120.400 0.057 0.000 2.259 32 K HA 1.078 5.676 4.320 0.059 -0.243 0.249 32 K C -0.885 175.741 176.600 0.044 0.000 0.942 32 K CA -3.342 52.985 56.287 0.067 0.000 0.816 32 K CB 3.196 35.759 32.500 0.105 0.000 1.155 32 K HN -0.130 8.070 8.250 0.064 0.088 0.428 33 c N 2.461 121.079 118.600 0.031 0.000 2.656 33 c HA 0.194 4.868 4.570 -0.032 -0.123 0.391 33 c C -0.091 173.931 174.090 -0.113 0.000 1.300 33 c CA -0.337 55.977 56.329 -0.023 0.000 2.302 33 c CB 0.340 42.851 42.510 0.001 0.000 2.655 33 c HN 0.256 8.516 8.230 0.051 0.000 0.656 34 R N 3.429 123.796 120.500 -0.222 0.000 2.686 34 R HA 0.342 4.324 4.340 -0.597 0.000 0.283 34 R C -1.950 174.089 176.300 -0.435 0.000 0.978 34 R CA -0.732 55.105 56.100 -0.439 0.000 0.897 34 R CB 3.429 33.474 30.300 -0.426 0.000 1.192 34 R HN 0.505 8.668 8.270 -0.178 0.000 0.457 35 c N 3.482 121.804 118.600 -0.464 0.000 2.407 35 c HA 0.504 4.913 4.570 -0.508 -0.144 0.366 35 c C -0.708 173.242 174.090 -0.232 0.000 1.213 35 c CA -1.539 54.536 56.329 -0.423 0.000 2.011 35 c CB 2.224 44.502 42.510 -0.388 0.000 2.306 35 c HN 0.290 8.202 8.230 -0.529 0.000 0.527 36 Y N 0.986 121.150 120.300 -0.227 0.000 2.730 36 Y HA 0.430 4.881 4.550 -0.165 0.000 0.325 36 Y C -0.544 175.260 175.900 -0.160 0.000 1.132 36 Y CA -2.220 55.770 58.100 -0.183 0.000 1.206 36 Y CB 1.322 39.673 38.460 -0.182 0.000 1.390 36 Y HN 0.200 8.329 8.280 -0.251 0.000 0.555 37 S N 0.000 115.731 115.700 0.051 0.000 2.498 37 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 37 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 37 S CB 0.000 63.187 63.200 -0.023 0.000 0.593 37 S HN 0.000 8.339 8.310 0.048 0.000 0.517