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 1nd3_1_D DATA FIRST_RESID 1 DATA SEQUENCE GAQVSRQXXX XXXXXXXXXX XXSINYFNIN YFKDAASSGA SRLD 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 0.000 174.812 174.900 -0.147 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 2 A N 0.721 123.457 122.820 -0.141 0.000 2.587 2 A HA 0.806 5.126 4.320 0.000 0.000 0.293 2 A C -0.554 176.965 177.584 -0.108 0.000 1.087 2 A CA -0.585 51.359 52.037 -0.155 0.000 0.692 2 A CB 2.048 20.928 19.000 -0.199 0.000 1.291 2 A HN 0.917 nan 8.150 nan 0.000 0.407 3 Q N 1.866 121.596 119.800 -0.116 0.000 2.337 3 Q HA 0.477 4.817 4.340 0.000 0.000 0.255 3 Q C -1.407 174.564 176.000 -0.048 0.000 0.997 3 Q CA -0.133 55.623 55.803 -0.078 0.000 0.925 3 Q CB 0.709 29.396 28.738 -0.084 0.000 1.212 3 Q HN 0.517 nan 8.270 nan 0.000 0.436 4 V N 3.687 123.627 119.914 0.044 0.000 2.407 4 V HA 0.345 4.465 4.120 0.000 0.000 0.278 4 V C -0.098 176.047 176.094 0.085 0.000 1.037 4 V CA -0.276 62.121 62.300 0.161 0.000 0.900 4 V CB 1.532 33.517 31.823 0.270 0.000 0.983 4 V HN 0.787 nan 8.190 nan 0.000 0.459 5 S N 4.797 120.531 115.700 0.056 0.000 2.600 5 S HA 0.827 5.297 4.470 0.000 0.000 0.300 5 S C -0.520 174.087 174.600 0.012 0.000 1.087 5 S CA -0.942 57.285 58.200 0.045 0.000 0.965 5 S CB 1.994 65.242 63.200 0.080 0.000 1.089 5 S HN 0.718 nan 8.310 nan 0.000 0.496 6 R N 0.794 121.301 120.500 0.013 0.000 2.651 6 R HA 0.664 5.004 4.340 0.000 0.000 0.278 6 R C -1.005 175.293 176.300 -0.003 0.000 1.010 6 R CA -0.663 55.435 56.100 -0.003 0.000 0.896 6 R CB 2.062 32.370 30.300 0.014 0.000 1.211 6 R HN 0.709 nan 8.270 nan 0.000 0.456 24 I N 5.281 125.819 120.570 -0.053 0.000 2.583 24 I HA 0.413 4.583 4.170 0.000 0.000 0.276 24 I C -0.957 175.090 176.117 -0.116 0.000 1.089 24 I CA -0.486 60.766 61.300 -0.080 0.000 1.103 24 I CB 0.568 38.530 38.000 -0.064 0.000 1.209 24 I HN 0.632 nan 8.210 nan 0.000 0.484 25 N N 6.042 124.612 118.700 -0.218 0.000 2.514 25 N HA 0.077 4.817 4.740 0.000 0.000 0.277 25 N C -1.176 174.074 175.510 -0.433 0.000 1.126 25 N CA -0.237 52.589 53.050 -0.373 0.000 0.978 25 N CB 1.323 39.413 38.487 -0.662 0.000 1.106 25 N HN 0.488 nan 8.380 nan 0.000 0.461 26 Y N 3.270 123.335 120.300 -0.391 0.000 2.854 26 Y HA 0.324 4.874 4.550 -0.000 0.000 0.330 26 Y C -0.989 174.833 175.900 -0.130 0.000 1.037 26 Y CA -1.696 56.251 58.100 -0.255 0.000 1.263 26 Y CB -0.525 37.866 38.460 -0.114 0.000 1.120 26 Y HN 0.364 nan 8.280 nan 0.000 0.532 27 F N 4.930 124.806 119.950 -0.125 0.000 2.512 27 F HA 0.088 4.615 4.527 -0.000 0.000 0.350 27 F C 0.995 176.514 175.800 -0.468 0.000 1.212 27 F CA -0.082 57.769 58.000 -0.249 0.000 1.099 27 F CB 0.227 39.165 39.000 -0.103 0.000 1.238 27 F HN 0.532 nan 8.300 nan 0.000 0.600 28 N N 5.496 123.875 118.700 -0.536 0.000 2.918 28 N HA 0.159 4.899 4.740 0.000 0.000 0.247 28 N C -0.278 175.045 175.510 -0.312 0.000 1.117 28 N CA -0.580 52.119 53.050 -0.584 0.000 1.005 28 N CB 0.277 38.316 38.487 -0.746 0.000 1.297 28 N HN 0.320 nan 8.380 nan 0.000 0.513 29 I N 1.377 121.765 120.570 -0.302 0.000 2.696 29 I HA 0.088 4.258 4.170 0.000 0.000 0.284 29 I C 0.371 176.180 176.117 -0.514 0.000 1.129 29 I CA -0.155 60.871 61.300 -0.456 0.000 1.410 29 I CB 0.573 38.135 38.000 -0.731 0.000 1.399 29 I HN 0.475 nan 8.210 nan 0.000 0.579 30 N N 3.612 122.033 118.700 -0.464 0.000 2.623 30 N HA 0.282 5.022 4.740 0.000 0.000 0.256 30 N C 0.065 175.381 175.510 -0.322 0.000 1.045 30 N CA -0.423 52.454 53.050 -0.288 0.000 0.863 30 N CB 0.602 39.013 38.487 -0.126 0.000 1.182 30 N HN 0.363 nan 8.380 nan 0.000 0.523 31 Y N 1.522 121.716 120.300 -0.176 0.000 2.509 31 Y HA 0.137 4.687 4.550 0.000 0.000 0.293 31 Y C 0.016 175.522 175.900 -0.656 0.000 1.133 31 Y CA 0.483 58.305 58.100 -0.463 0.000 1.283 31 Y CB 0.118 38.158 38.460 -0.700 0.000 1.001 31 Y HN 0.349 nan 8.280 nan 0.000 0.555 32 F N -0.833 119.188 119.950 0.118 0.000 2.575 32 F HA 0.375 4.902 4.527 0.000 0.000 0.330 32 F C 0.854 176.673 175.800 0.031 0.000 1.056 32 F CA -1.576 56.467 58.000 0.070 0.000 0.964 32 F CB 1.147 40.187 39.000 0.066 0.000 1.258 32 F HN -0.420 nan 8.300 nan 0.000 0.484 33 K N 0.224 120.756 120.400 0.220 0.000 2.476 33 K HA 0.120 4.440 4.320 0.000 0.000 0.196 33 K C -0.823 175.833 176.600 0.094 0.000 1.025 33 K CA 0.352 56.708 56.287 0.113 0.000 1.138 33 K CB -0.144 32.405 32.500 0.083 0.000 0.860 33 K HN 0.452 nan 8.250 nan 0.000 0.515 34 D N -0.571 119.899 120.400 0.116 0.000 2.619 34 D HA 0.172 4.812 4.640 0.000 0.000 0.241 34 D C 0.412 176.752 176.300 0.067 0.000 1.087 34 D CA -0.274 53.767 54.000 0.069 0.000 0.851 34 D CB 2.034 42.860 40.800 0.043 0.000 1.474 34 D HN -0.058 nan 8.370 nan 0.000 0.478 35 A N 1.487 124.332 122.820 0.042 0.000 1.969 35 A HA -0.055 4.265 4.320 0.000 0.000 0.218 35 A C 1.933 179.538 177.584 0.036 0.000 1.169 35 A CA 1.882 53.941 52.037 0.037 0.000 0.635 35 A CB -0.352 18.662 19.000 0.024 0.000 0.810 35 A HN 0.614 nan 8.150 nan 0.000 0.445 36 A N -0.619 122.215 122.820 0.024 0.000 2.070 36 A HA -0.020 4.300 4.320 0.000 0.000 0.220 36 A C 2.300 179.891 177.584 0.012 0.000 1.159 36 A CA 1.781 53.826 52.037 0.012 0.000 0.656 36 A CB -0.610 18.388 19.000 -0.003 0.000 0.800 36 A HN 0.424 nan 8.150 nan 0.000 0.453 37 S N 0.424 116.141 115.700 0.029 0.000 2.428 37 S HA -0.028 4.442 4.470 0.000 0.000 0.230 37 S C 1.313 175.983 174.600 0.118 0.000 1.014 37 S CA 0.657 58.880 58.200 0.038 0.000 0.957 37 S CB -0.334 62.922 63.200 0.093 0.000 0.784 37 S HN 0.798 nan 8.310 nan 0.000 0.499 38 S N 1.120 116.887 115.700 0.112 0.000 2.600 38 S HA 0.538 5.008 4.470 0.000 0.000 0.265 38 S C 0.814 175.466 174.600 0.087 0.000 1.325 38 S CA -0.561 57.706 58.200 0.111 0.000 1.002 38 S CB 0.505 63.749 63.200 0.072 0.000 0.921 38 S HN 0.334 nan 8.310 nan 0.000 0.554 39 G N -0.072 108.783 108.800 0.091 0.000 2.570 39 G HA2 0.506 4.466 3.960 0.000 0.000 0.276 39 G HA3 0.506 4.466 3.960 0.000 0.000 0.276 39 G C 0.271 175.206 174.900 0.058 0.000 1.346 39 G CA -0.602 44.544 45.100 0.077 0.000 1.034 39 G HN 1.260 nan 8.290 nan 0.000 0.512 40 A N -0.507 122.344 122.820 0.051 0.000 2.586 40 A HA 0.411 4.731 4.320 0.000 0.000 0.231 40 A C 1.042 178.651 177.584 0.042 0.000 1.055 40 A CA 0.392 52.453 52.037 0.041 0.000 0.756 40 A CB -0.227 18.794 19.000 0.036 0.000 0.988 40 A HN 0.715 nan 8.150 nan 0.000 0.509 41 S N 1.029 116.749 115.700 0.034 0.000 2.614 41 S HA 0.296 4.766 4.470 0.000 0.000 0.265 41 S C 0.728 175.348 174.600 0.032 0.000 1.303 41 S CA -0.508 57.712 58.200 0.033 0.000 1.000 41 S CB 0.459 63.674 63.200 0.026 0.000 0.935 41 S HN 0.676 nan 8.310 nan 0.000 0.551 42 R N 0.511 121.032 120.500 0.034 0.000 2.615 42 R HA 0.382 4.722 4.340 0.000 0.000 0.270 42 R C -0.154 176.157 176.300 0.019 0.000 1.081 42 R CA -0.298 55.819 56.100 0.029 0.000 1.154 42 R CB 0.237 30.559 30.300 0.036 0.000 1.063 42 R HN 0.479 nan 8.270 nan 0.000 0.519 43 L N 0.652 121.883 121.223 0.012 0.000 2.448 43 L HA 0.276 4.616 4.340 0.000 0.000 0.258 43 L C 0.358 177.232 176.870 0.007 0.000 1.104 43 L CA -0.640 54.205 54.840 0.008 0.000 0.800 43 L CB 0.503 42.564 42.059 0.004 0.000 1.241 43 L HN 0.731 nan 8.230 nan 0.000 0.472 44 D N 0.000 120.403 120.400 0.005 0.000 0.000 44 D HA 0.000 4.640 4.640 0.000 0.000 0.000 44 D CA 0.000 54.002 54.000 0.004 0.000 0.000 44 D CB 0.000 40.801 40.800 0.002 0.000 0.000 44 D HN 0.000 nan 8.370 nan 0.000 0.000