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 1qju_1_4 DATA FIRST_RESID 1 DATA SEQUENCE GAQVSRQXXX XXXXXXXXXX XXSLNYFNIN 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 0.000 174.809 174.900 -0.151 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 2 A N 2.064 124.823 122.820 -0.101 0.000 2.375 2 A HA 0.754 5.074 4.320 -0.000 0.000 0.291 2 A C -0.185 177.340 177.584 -0.100 0.000 1.160 2 A CA -0.536 51.447 52.037 -0.090 0.000 0.747 2 A CB 1.496 20.497 19.000 0.001 0.000 1.170 2 A HN 0.429 nan 8.150 nan 0.000 0.458 3 Q N 2.588 122.276 119.800 -0.185 0.000 2.490 3 Q HA 0.338 4.678 4.340 -0.000 0.000 0.226 3 Q C -0.944 174.856 176.000 -0.335 0.000 1.132 3 Q CA -0.112 55.562 55.803 -0.215 0.000 0.928 3 Q CB 0.812 29.421 28.738 -0.214 0.000 1.299 3 Q HN 0.565 nan 8.270 nan 0.000 0.528 4 V N 2.956 122.707 119.914 -0.271 0.000 2.368 4 V HA 0.230 4.350 4.120 -0.000 0.000 0.266 4 V C 0.172 176.078 176.094 -0.313 0.000 1.045 4 V CA -0.133 61.899 62.300 -0.446 0.000 0.899 4 V CB 1.197 32.829 31.823 -0.318 0.000 1.006 4 V HN 0.589 nan 8.190 nan 0.000 0.470 5 S N 5.120 120.630 115.700 -0.317 0.000 2.664 5 S HA 0.793 5.263 4.470 -0.000 0.000 0.304 5 S C -0.238 174.267 174.600 -0.158 0.000 1.099 5 S CA -0.843 57.274 58.200 -0.138 0.000 1.003 5 S CB 1.963 65.167 63.200 0.007 0.000 1.092 5 S HN 0.831 nan 8.310 nan 0.000 0.525 6 R N 1.246 121.695 120.500 -0.084 0.000 2.651 6 R HA 0.601 4.941 4.340 -0.000 0.000 0.278 6 R C -1.517 174.762 176.300 -0.034 0.000 1.010 6 R CA -0.450 55.611 56.100 -0.065 0.000 0.896 6 R CB 1.661 31.927 30.300 -0.056 0.000 1.211 6 R HN 0.807 nan 8.270 nan 0.000 0.456 24 L N 5.094 126.324 121.223 0.012 0.000 2.287 24 L HA 0.600 4.940 4.340 -0.000 0.000 0.280 24 L C -0.814 176.059 176.870 0.005 0.000 1.055 24 L CA -0.163 54.688 54.840 0.017 0.000 0.863 24 L CB 0.380 42.442 42.059 0.004 0.000 1.245 24 L HN 0.635 nan 8.230 nan 0.000 0.432 25 N N 3.842 122.551 118.700 0.015 0.000 2.455 25 N HA 0.165 4.905 4.740 -0.000 0.000 0.280 25 N C -1.232 174.230 175.510 -0.080 0.000 1.055 25 N CA -0.298 52.696 53.050 -0.094 0.000 0.961 25 N CB 1.391 39.801 38.487 -0.128 0.000 1.121 25 N HN 0.434 nan 8.380 nan 0.000 0.476 26 Y N 1.865 121.945 120.300 -0.367 0.000 2.342 26 Y HA 0.452 5.002 4.550 -0.000 0.000 0.334 26 Y C -1.265 174.315 175.900 -0.533 0.000 1.067 26 Y CA -1.459 56.478 58.100 -0.273 0.000 1.128 26 Y CB 0.534 38.898 38.460 -0.161 0.000 1.200 26 Y HN 0.340 nan 8.280 nan 0.000 0.464 27 F N 5.295 125.071 119.950 -0.290 0.000 2.552 27 F HA 0.266 4.793 4.527 -0.000 0.000 0.369 27 F C 0.256 175.658 175.800 -0.665 0.000 1.112 27 F CA -0.679 57.068 58.000 -0.422 0.000 1.129 27 F CB 0.795 39.702 39.000 -0.155 0.000 1.360 27 F HN 0.551 nan 8.300 nan 0.000 0.473 28 N N 5.122 123.288 118.700 -0.891 0.000 2.807 28 N HA 0.283 5.023 4.740 -0.000 0.000 0.259 28 N C -0.513 174.805 175.510 -0.320 0.000 1.149 28 N CA -0.056 52.616 53.050 -0.631 0.000 1.042 28 N CB 0.341 38.443 38.487 -0.642 0.000 1.367 28 N HN 0.476 nan 8.380 nan 0.000 0.516 29 I N 1.722 122.116 120.570 -0.293 0.000 2.428 29 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 29 I C 0.337 176.139 176.117 -0.524 0.000 1.019 29 I CA -0.646 60.397 61.300 -0.429 0.000 1.351 29 I CB 0.922 38.542 38.000 -0.634 0.000 1.412 29 I HN 0.390 nan 8.210 nan 0.000 0.513 30 N N 4.987 123.433 118.700 -0.422 0.000 2.511 30 N HA 0.215 4.955 4.740 -0.000 0.000 0.249 30 N C -0.033 175.275 175.510 -0.337 0.000 0.971 30 N CA -0.369 52.513 53.050 -0.280 0.000 0.938 30 N CB 0.584 39.002 38.487 -0.115 0.000 1.131 30 N HN 0.342 nan 8.380 nan 0.000 0.505 31 Y N 2.164 122.341 120.300 -0.206 0.000 2.439 31 Y HA 0.192 4.742 4.550 0.000 0.000 0.292 31 Y C 0.081 175.559 175.900 -0.703 0.000 1.130 31 Y CA 0.641 58.434 58.100 -0.510 0.000 1.254 31 Y CB -0.004 37.990 38.460 -0.776 0.000 1.000 31 Y HN 0.365 nan 8.280 nan 0.000 0.554 32 F N -0.952 119.077 119.950 0.132 0.000 2.575 32 F HA 0.405 4.932 4.527 -0.000 0.000 0.330 32 F C 0.901 176.725 175.800 0.040 0.000 1.056 32 F CA -1.592 56.456 58.000 0.079 0.000 0.964 32 F CB 1.194 40.238 39.000 0.073 0.000 1.258 32 F HN -0.435 nan 8.300 nan 0.000 0.484 33 K N 0.214 120.745 120.400 0.218 0.000 2.476 33 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 33 K C -0.842 175.815 176.600 0.096 0.000 1.025 33 K CA 0.294 56.651 56.287 0.115 0.000 1.138 33 K CB -0.098 32.452 32.500 0.083 0.000 0.860 33 K HN 0.463 nan 8.250 nan 0.000 0.515 34 D N -0.189 120.282 120.400 0.117 0.000 2.498 34 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 34 D C 0.503 176.846 176.300 0.073 0.000 1.070 34 D CA -0.210 53.833 54.000 0.072 0.000 0.842 34 D CB 2.028 42.858 40.800 0.049 0.000 1.361 34 D HN -0.042 nan 8.370 nan 0.000 0.484 35 A N 2.038 124.887 122.820 0.049 0.000 1.978 35 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 35 A C 1.993 179.604 177.584 0.045 0.000 1.170 35 A CA 2.062 54.125 52.037 0.044 0.000 0.636 35 A CB -0.327 18.690 19.000 0.029 0.000 0.810 35 A HN 0.637 nan 8.150 nan 0.000 0.448 36 A N -0.616 122.225 122.820 0.035 0.000 2.019 36 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 36 A C 2.329 179.932 177.584 0.032 0.000 1.164 36 A CA 1.819 53.871 52.037 0.025 0.000 0.644 36 A CB -0.669 18.337 19.000 0.009 0.000 0.805 36 A HN 0.453 nan 8.150 nan 0.000 0.449 37 S N 0.573 116.304 115.700 0.052 0.000 2.423 37 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 37 S C 1.352 176.038 174.600 0.144 0.000 1.014 37 S CA 0.677 58.924 58.200 0.078 0.000 0.965 37 S CB -0.450 62.841 63.200 0.153 0.000 0.785 37 S HN 0.825 nan 8.310 nan 0.000 0.495 38 S N 1.214 116.989 115.700 0.125 0.000 2.589 38 S HA 0.501 4.971 4.470 -0.000 0.000 0.265 38 S C 0.855 175.514 174.600 0.098 0.000 1.342 38 S CA -0.463 57.808 58.200 0.119 0.000 1.005 38 S CB 0.464 63.710 63.200 0.078 0.000 0.909 38 S HN 0.325 nan 8.310 nan 0.000 0.555 39 G N 0.091 108.951 108.800 0.101 0.000 2.516 39 G HA2 0.516 4.476 3.960 -0.000 0.000 0.276 39 G HA3 0.516 4.476 3.960 -0.000 0.000 0.276 39 G C 0.290 175.228 174.900 0.064 0.000 1.390 39 G CA -0.617 44.534 45.100 0.085 0.000 1.050 39 G HN 1.312 nan 8.290 nan 0.000 0.519 40 A N -0.586 122.267 122.820 0.056 0.000 2.561 40 A HA 0.433 4.753 4.320 -0.000 0.000 0.234 40 A C 1.001 178.611 177.584 0.044 0.000 1.055 40 A CA 0.294 52.358 52.037 0.044 0.000 0.756 40 A CB -0.206 18.817 19.000 0.039 0.000 0.986 40 A HN 0.678 nan 8.150 nan 0.000 0.505 41 S N 1.012 116.733 115.700 0.035 0.000 2.593 41 S HA 0.298 4.768 4.470 -0.000 0.000 0.269 41 S C 0.756 175.374 174.600 0.031 0.000 1.334 41 S CA -0.442 57.778 58.200 0.033 0.000 1.015 41 S CB 0.471 63.686 63.200 0.026 0.000 0.912 41 S HN 0.687 nan 8.310 nan 0.000 0.541 42 R N 0.402 120.921 120.500 0.031 0.000 2.637 42 R HA 0.429 4.769 4.340 -0.000 0.000 0.269 42 R C -0.472 175.838 176.300 0.016 0.000 1.089 42 R CA -0.395 55.721 56.100 0.025 0.000 1.177 42 R CB 0.241 30.558 30.300 0.030 0.000 1.091 42 R HN 0.468 nan 8.270 nan 0.000 0.540 43 L N 1.755 122.984 121.223 0.010 0.000 2.334 43 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 43 L C -0.320 176.553 176.870 0.004 0.000 1.036 43 L CA -0.569 54.275 54.840 0.006 0.000 0.807 43 L CB 1.175 43.236 42.059 0.003 0.000 1.231 43 L HN 0.868 nan 8.230 nan 0.000 0.438 44 D N 0.000 120.403 120.400 0.004 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 0.003 0.000 0.000 44 D CB 0.000 40.800 40.800 0.001 0.000 0.000 44 D HN 0.000 nan 8.370 nan 0.000 0.000