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 1qjy_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 0.000 174.810 174.900 -0.150 0.000 0.946 1 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 2 A N 2.197 124.957 122.820 -0.099 0.000 2.375 2 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 2 A C -0.210 177.315 177.584 -0.098 0.000 1.160 2 A CA -0.539 51.446 52.037 -0.087 0.000 0.747 2 A CB 1.537 20.539 19.000 0.003 0.000 1.170 2 A HN 0.447 nan 8.150 nan 0.000 0.458 3 Q N 2.552 122.248 119.800 -0.175 0.000 2.441 3 Q HA 0.349 4.689 4.340 -0.000 0.000 0.234 3 Q C -0.970 174.839 176.000 -0.317 0.000 1.078 3 Q CA -0.111 55.572 55.803 -0.199 0.000 0.907 3 Q CB 0.861 29.486 28.738 -0.188 0.000 1.269 3 Q HN 0.563 nan 8.270 nan 0.000 0.502 4 V N 2.992 122.740 119.914 -0.276 0.000 2.385 4 V HA 0.245 4.365 4.120 -0.000 0.000 0.269 4 V C 0.141 176.050 176.094 -0.308 0.000 1.043 4 V CA -0.162 61.864 62.300 -0.457 0.000 0.906 4 V CB 1.242 32.847 31.823 -0.363 0.000 0.995 4 V HN 0.598 nan 8.190 nan 0.000 0.467 5 S N 5.106 120.625 115.700 -0.301 0.000 2.664 5 S HA 0.796 5.266 4.470 -0.000 0.000 0.304 5 S C -0.251 174.262 174.600 -0.146 0.000 1.099 5 S CA -0.843 57.279 58.200 -0.130 0.000 1.003 5 S CB 1.967 65.172 63.200 0.008 0.000 1.092 5 S HN 0.829 nan 8.310 nan 0.000 0.525 6 R N 1.242 121.696 120.500 -0.078 0.000 2.651 6 R HA 0.596 4.936 4.340 -0.000 0.000 0.278 6 R C -1.526 174.756 176.300 -0.030 0.000 1.010 6 R CA -0.448 55.617 56.100 -0.059 0.000 0.896 6 R CB 1.647 31.915 30.300 -0.053 0.000 1.211 6 R HN 0.806 nan 8.270 nan 0.000 0.456 24 L N 4.915 126.148 121.223 0.016 0.000 2.297 24 L HA 0.603 4.943 4.340 -0.000 0.000 0.277 24 L C -0.783 176.097 176.870 0.017 0.000 1.040 24 L CA -0.184 54.671 54.840 0.025 0.000 0.867 24 L CB 0.431 42.496 42.059 0.011 0.000 1.244 24 L HN 0.639 nan 8.230 nan 0.000 0.433 25 N N 3.658 122.377 118.700 0.031 0.000 2.479 25 N HA 0.171 4.911 4.740 -0.000 0.000 0.285 25 N C -1.292 174.204 175.510 -0.024 0.000 1.075 25 N CA -0.233 52.782 53.050 -0.058 0.000 0.967 25 N CB 1.352 39.797 38.487 -0.071 0.000 1.137 25 N HN 0.440 nan 8.380 nan 0.000 0.472 26 Y N 1.937 122.045 120.300 -0.320 0.000 2.360 26 Y HA 0.461 5.011 4.550 -0.000 0.000 0.337 26 Y C -1.354 174.273 175.900 -0.454 0.000 1.039 26 Y CA -1.523 56.441 58.100 -0.227 0.000 1.109 26 Y CB 0.539 38.918 38.460 -0.135 0.000 1.201 26 Y HN 0.338 nan 8.280 nan 0.000 0.458 27 F N 5.460 125.207 119.950 -0.338 0.000 2.532 27 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 27 F C 0.324 175.712 175.800 -0.687 0.000 1.112 27 F CA -0.630 57.104 58.000 -0.443 0.000 1.082 27 F CB 0.875 39.772 39.000 -0.173 0.000 1.319 27 F HN 0.558 nan 8.300 nan 0.000 0.457 28 N N 5.401 123.602 118.700 -0.831 0.000 2.868 28 N HA 0.277 5.017 4.740 -0.000 0.000 0.252 28 N C -0.499 174.833 175.510 -0.297 0.000 1.130 28 N CA -0.080 52.621 53.050 -0.582 0.000 1.026 28 N CB 0.321 38.475 38.487 -0.553 0.000 1.335 28 N HN 0.494 nan 8.380 nan 0.000 0.516 29 I N 1.710 122.115 120.570 -0.275 0.000 2.474 29 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 29 I C 0.370 176.180 176.117 -0.510 0.000 1.048 29 I CA -0.528 60.520 61.300 -0.420 0.000 1.383 29 I CB 0.786 38.411 38.000 -0.626 0.000 1.412 29 I HN 0.381 nan 8.210 nan 0.000 0.531 30 N N 5.182 123.625 118.700 -0.429 0.000 2.511 30 N HA 0.213 4.953 4.740 -0.000 0.000 0.249 30 N C -0.056 175.247 175.510 -0.344 0.000 0.971 30 N CA -0.379 52.506 53.050 -0.275 0.000 0.938 30 N CB 0.588 39.009 38.487 -0.109 0.000 1.131 30 N HN 0.335 nan 8.380 nan 0.000 0.505 31 Y N 2.131 122.320 120.300 -0.186 0.000 2.516 31 Y HA 0.207 4.757 4.550 0.000 0.000 0.291 31 Y C 0.053 175.535 175.900 -0.696 0.000 1.131 31 Y CA 0.567 58.373 58.100 -0.490 0.000 1.281 31 Y CB 0.015 38.033 38.460 -0.735 0.000 1.013 31 Y HN 0.361 nan 8.280 nan 0.000 0.554 32 F N -0.958 119.067 119.950 0.126 0.000 2.594 32 F HA 0.404 4.931 4.527 -0.000 0.000 0.335 32 F C 0.912 176.734 175.800 0.038 0.000 1.058 32 F CA -1.549 56.497 58.000 0.077 0.000 0.981 32 F CB 1.179 40.221 39.000 0.071 0.000 1.289 32 F HN -0.435 nan 8.300 nan 0.000 0.490 33 K N 0.087 120.622 120.400 0.224 0.000 2.437 33 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 33 K C -0.861 175.797 176.600 0.096 0.000 1.024 33 K CA 0.269 56.627 56.287 0.118 0.000 1.148 33 K CB -0.029 32.523 32.500 0.086 0.000 0.860 33 K HN 0.451 nan 8.250 nan 0.000 0.515 34 D N -0.065 120.405 120.400 0.116 0.000 2.505 34 D HA 0.159 4.799 4.640 -0.000 0.000 0.249 34 D C 0.509 176.851 176.300 0.070 0.000 1.082 34 D CA -0.205 53.837 54.000 0.070 0.000 0.839 34 D CB 2.038 42.865 40.800 0.046 0.000 1.317 34 D HN -0.045 nan 8.370 nan 0.000 0.497 35 A N 2.138 124.987 122.820 0.048 0.000 1.978 35 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 35 A C 2.018 179.627 177.584 0.043 0.000 1.170 35 A CA 2.091 54.154 52.037 0.043 0.000 0.636 35 A CB -0.354 18.663 19.000 0.029 0.000 0.810 35 A HN 0.642 nan 8.150 nan 0.000 0.448 36 A N -0.467 122.372 122.820 0.031 0.000 1.978 36 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 36 A C 2.348 179.946 177.584 0.024 0.000 1.170 36 A CA 1.948 53.996 52.037 0.019 0.000 0.636 36 A CB -0.767 18.234 19.000 0.003 0.000 0.810 36 A HN 0.472 nan 8.150 nan 0.000 0.448 37 S N 0.564 116.287 115.700 0.038 0.000 2.419 37 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 37 S C 1.349 176.027 174.600 0.129 0.000 1.016 37 S CA 0.716 58.949 58.200 0.054 0.000 0.974 37 S CB -0.509 62.756 63.200 0.109 0.000 0.786 37 S HN 0.839 nan 8.310 nan 0.000 0.492 38 S N 1.218 116.990 115.700 0.120 0.000 2.589 38 S HA 0.508 4.978 4.470 -0.000 0.000 0.265 38 S C 0.841 175.499 174.600 0.096 0.000 1.342 38 S CA -0.471 57.801 58.200 0.119 0.000 1.005 38 S CB 0.541 63.789 63.200 0.081 0.000 0.909 38 S HN 0.325 nan 8.310 nan 0.000 0.555 39 G N 0.169 109.030 108.800 0.101 0.000 2.516 39 G HA2 0.519 4.479 3.960 -0.000 0.000 0.276 39 G HA3 0.519 4.479 3.960 -0.000 0.000 0.276 39 G C 0.303 175.241 174.900 0.063 0.000 1.390 39 G CA -0.617 44.533 45.100 0.084 0.000 1.050 39 G HN 1.313 nan 8.290 nan 0.000 0.519 40 A N -0.640 122.214 122.820 0.056 0.000 2.555 40 A HA 0.437 4.757 4.320 -0.000 0.000 0.233 40 A C 0.970 178.581 177.584 0.045 0.000 1.060 40 A CA 0.298 52.362 52.037 0.044 0.000 0.759 40 A CB -0.186 18.837 19.000 0.039 0.000 0.995 40 A HN 0.673 nan 8.150 nan 0.000 0.506 41 S N 0.965 116.687 115.700 0.036 0.000 2.603 41 S HA 0.321 4.791 4.470 -0.000 0.000 0.268 41 S C 0.775 175.393 174.600 0.031 0.000 1.317 41 S CA -0.496 57.724 58.200 0.034 0.000 1.012 41 S CB 0.544 63.760 63.200 0.026 0.000 0.926 41 S HN 0.690 nan 8.310 nan 0.000 0.539 42 R N 0.408 120.927 120.500 0.032 0.000 2.652 42 R HA 0.419 4.759 4.340 -0.000 0.000 0.271 42 R C -0.601 175.709 176.300 0.017 0.000 1.129 42 R CA -0.324 55.792 56.100 0.026 0.000 1.200 42 R CB 0.187 30.505 30.300 0.030 0.000 1.146 42 R HN 0.465 nan 8.270 nan 0.000 0.581 43 L N 1.940 123.169 121.223 0.010 0.000 2.313 43 L HA 0.399 4.739 4.340 -0.000 0.000 0.283 43 L C -0.623 176.249 176.870 0.004 0.000 1.013 43 L CA -0.596 54.248 54.840 0.007 0.000 0.816 43 L CB 1.349 43.411 42.059 0.004 0.000 1.236 43 L HN 0.853 nan 8.230 nan 0.000 0.419 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 0.003 0.000 0.000 44 D CB 0.000 40.801 40.800 0.001 0.000 0.000 44 D HN 0.000 nan 8.370 nan 0.000 0.000