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 1aym_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 0.000 174.819 174.900 -0.135 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 2 A N 2.424 125.190 122.820 -0.091 0.000 2.414 2 A HA 0.744 5.064 4.320 -0.000 0.000 0.286 2 A C -0.342 177.189 177.584 -0.089 0.000 1.073 2 A CA -0.528 51.460 52.037 -0.081 0.000 0.727 2 A CB 1.705 20.712 19.000 0.011 0.000 1.215 2 A HN 0.509 nan 8.150 nan 0.000 0.430 3 Q N 2.431 122.138 119.800 -0.155 0.000 2.441 3 Q HA 0.364 4.704 4.340 -0.000 0.000 0.234 3 Q C -0.979 174.846 176.000 -0.292 0.000 1.078 3 Q CA -0.071 55.627 55.803 -0.176 0.000 0.907 3 Q CB 0.892 29.538 28.738 -0.153 0.000 1.269 3 Q HN 0.559 nan 8.270 nan 0.000 0.502 4 V N 2.985 122.738 119.914 -0.268 0.000 2.364 4 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 4 V C 0.092 176.010 176.094 -0.295 0.000 1.036 4 V CA -0.230 61.796 62.300 -0.458 0.000 0.880 4 V CB 1.382 32.974 31.823 -0.386 0.000 0.991 4 V HN 0.606 nan 8.190 nan 0.000 0.460 5 S N 5.085 120.615 115.700 -0.284 0.000 2.681 5 S HA 0.795 5.265 4.470 -0.000 0.000 0.299 5 S C -0.269 174.249 174.600 -0.138 0.000 1.113 5 S CA -0.837 57.288 58.200 -0.124 0.000 1.013 5 S CB 1.936 65.140 63.200 0.007 0.000 1.076 5 S HN 0.824 nan 8.310 nan 0.000 0.534 6 R N 1.234 121.690 120.500 -0.074 0.000 2.651 6 R HA 0.591 4.931 4.340 -0.000 0.000 0.278 6 R C -1.537 174.746 176.300 -0.028 0.000 1.010 6 R CA -0.448 55.619 56.100 -0.055 0.000 0.896 6 R CB 1.634 31.903 30.300 -0.052 0.000 1.211 6 R HN 0.804 nan 8.270 nan 0.000 0.456 24 L N 4.742 125.977 121.223 0.019 0.000 2.321 24 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 24 L C -0.740 176.144 176.870 0.024 0.000 1.050 24 L CA -0.220 54.638 54.840 0.029 0.000 0.893 24 L CB 0.398 42.467 42.059 0.016 0.000 1.272 24 L HN 0.636 nan 8.230 nan 0.000 0.435 25 N N 3.442 122.164 118.700 0.037 0.000 2.499 25 N HA 0.146 4.886 4.740 -0.000 0.000 0.281 25 N C -1.258 174.249 175.510 -0.005 0.000 1.098 25 N CA -0.145 52.877 53.050 -0.046 0.000 0.979 25 N CB 1.192 39.649 38.487 -0.049 0.000 1.121 25 N HN 0.447 nan 8.380 nan 0.000 0.466 26 Y N 2.051 122.176 120.300 -0.292 0.000 2.352 26 Y HA 0.460 5.010 4.550 -0.000 0.000 0.339 26 Y C -1.389 174.268 175.900 -0.406 0.000 0.992 26 Y CA -1.516 56.465 58.100 -0.198 0.000 1.100 26 Y CB 0.560 38.949 38.460 -0.118 0.000 1.192 26 Y HN 0.334 nan 8.280 nan 0.000 0.458 27 F N 5.543 125.237 119.950 -0.428 0.000 2.434 27 F HA 0.293 4.820 4.527 -0.000 0.000 0.367 27 F C 0.383 175.741 175.800 -0.737 0.000 1.093 27 F CA -0.591 57.120 58.000 -0.482 0.000 1.085 27 F CB 0.921 39.799 39.000 -0.204 0.000 1.322 27 F HN 0.571 nan 8.300 nan 0.000 0.452 28 N N 5.603 123.836 118.700 -0.779 0.000 3.034 28 N HA 0.270 5.010 4.740 -0.000 0.000 0.265 28 N C -0.498 174.844 175.510 -0.280 0.000 1.166 28 N CA -0.118 52.605 53.050 -0.544 0.000 1.081 28 N CB 0.297 38.508 38.487 -0.459 0.000 1.378 28 N HN 0.508 nan 8.380 nan 0.000 0.520 29 I N 1.681 122.088 120.570 -0.271 0.000 2.496 29 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 29 I C 0.401 176.216 176.117 -0.503 0.000 1.080 29 I CA -0.396 60.656 61.300 -0.414 0.000 1.404 29 I CB 0.593 38.226 38.000 -0.611 0.000 1.403 29 I HN 0.366 nan 8.210 nan 0.000 0.539 30 N N 5.504 123.953 118.700 -0.418 0.000 2.511 30 N HA 0.210 4.950 4.740 -0.000 0.000 0.249 30 N C -0.025 175.288 175.510 -0.328 0.000 0.971 30 N CA -0.382 52.510 53.050 -0.264 0.000 0.938 30 N CB 0.570 38.994 38.487 -0.106 0.000 1.131 30 N HN 0.329 nan 8.380 nan 0.000 0.505 31 Y N 2.096 122.295 120.300 -0.169 0.000 2.516 31 Y HA 0.207 4.757 4.550 0.000 0.000 0.291 31 Y C 0.051 175.558 175.900 -0.654 0.000 1.131 31 Y CA 0.540 58.369 58.100 -0.453 0.000 1.281 31 Y CB 0.008 38.061 38.460 -0.679 0.000 1.013 31 Y HN 0.358 nan 8.280 nan 0.000 0.554 32 F N -0.934 119.090 119.950 0.124 0.000 2.575 32 F HA 0.401 4.928 4.527 -0.000 0.000 0.330 32 F C 0.936 176.759 175.800 0.039 0.000 1.056 32 F CA -1.534 56.512 58.000 0.076 0.000 0.964 32 F CB 1.209 40.251 39.000 0.070 0.000 1.258 32 F HN -0.431 nan 8.300 nan 0.000 0.484 33 K N 0.081 120.618 120.400 0.229 0.000 2.458 33 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 33 K C -0.827 175.832 176.600 0.098 0.000 1.024 33 K CA 0.311 56.670 56.287 0.121 0.000 1.108 33 K CB -0.030 32.523 32.500 0.088 0.000 0.846 33 K HN 0.452 nan 8.250 nan 0.000 0.518 34 D N -0.205 120.265 120.400 0.117 0.000 2.498 34 D HA 0.163 4.803 4.640 -0.000 0.000 0.247 34 D C 0.473 176.815 176.300 0.069 0.000 1.070 34 D CA -0.212 53.830 54.000 0.069 0.000 0.842 34 D CB 2.036 42.862 40.800 0.044 0.000 1.361 34 D HN -0.052 nan 8.370 nan 0.000 0.484 35 A N 1.995 124.843 122.820 0.047 0.000 1.978 35 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 35 A C 1.982 179.590 177.584 0.040 0.000 1.170 35 A CA 2.013 54.075 52.037 0.042 0.000 0.636 35 A CB -0.332 18.685 19.000 0.029 0.000 0.810 35 A HN 0.630 nan 8.150 nan 0.000 0.448 36 A N -0.591 122.246 122.820 0.028 0.000 2.019 36 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 36 A C 2.329 179.923 177.584 0.017 0.000 1.164 36 A CA 1.864 53.910 52.037 0.015 0.000 0.644 36 A CB -0.652 18.348 19.000 -0.001 0.000 0.805 36 A HN 0.449 nan 8.150 nan 0.000 0.449 37 S N 0.470 116.190 115.700 0.032 0.000 2.428 37 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 37 S C 1.340 176.013 174.600 0.123 0.000 1.014 37 S CA 0.642 58.868 58.200 0.043 0.000 0.957 37 S CB -0.412 62.842 63.200 0.090 0.000 0.784 37 S HN 0.823 nan 8.310 nan 0.000 0.499 38 S N 1.282 117.053 115.700 0.118 0.000 2.589 38 S HA 0.490 4.960 4.470 -0.000 0.000 0.265 38 S C 0.845 175.502 174.600 0.094 0.000 1.342 38 S CA -0.463 57.808 58.200 0.118 0.000 1.005 38 S CB 0.461 63.709 63.200 0.080 0.000 0.909 38 S HN 0.330 nan 8.310 nan 0.000 0.555 39 G N 0.161 109.020 108.800 0.099 0.000 2.525 39 G HA2 0.509 4.469 3.960 -0.000 0.000 0.276 39 G HA3 0.509 4.469 3.960 -0.000 0.000 0.276 39 G C 0.290 175.227 174.900 0.061 0.000 1.388 39 G CA -0.606 44.543 45.100 0.082 0.000 1.050 39 G HN 1.318 nan 8.290 nan 0.000 0.520 40 A N -0.559 122.294 122.820 0.054 0.000 2.561 40 A HA 0.437 4.757 4.320 -0.000 0.000 0.234 40 A C 0.959 178.569 177.584 0.043 0.000 1.055 40 A CA 0.264 52.326 52.037 0.042 0.000 0.756 40 A CB -0.178 18.845 19.000 0.038 0.000 0.986 40 A HN 0.682 nan 8.150 nan 0.000 0.505 41 S N 1.332 117.053 115.700 0.035 0.000 2.592 41 S HA 0.304 4.774 4.470 -0.000 0.000 0.271 41 S C 0.854 175.472 174.600 0.030 0.000 1.326 41 S CA -0.509 57.710 58.200 0.033 0.000 1.024 41 S CB 0.578 63.793 63.200 0.025 0.000 0.921 41 S HN 0.709 nan 8.310 nan 0.000 0.527 42 R N 0.431 120.950 120.500 0.031 0.000 2.840 42 R HA 0.386 4.726 4.340 -0.000 0.000 0.282 42 R C -0.296 176.014 176.300 0.016 0.000 1.133 42 R CA -0.212 55.903 56.100 0.024 0.000 1.208 42 R CB 0.132 30.448 30.300 0.027 0.000 1.160 42 R HN 0.473 nan 8.270 nan 0.000 0.576 43 L N 0.133 121.361 121.223 0.009 0.000 2.330 43 L HA 0.456 4.796 4.340 -0.000 0.000 0.271 43 L C -0.315 176.557 176.870 0.004 0.000 1.013 43 L CA -0.709 54.135 54.840 0.006 0.000 0.816 43 L CB 1.621 43.682 42.059 0.002 0.000 1.287 43 L HN 0.725 nan 8.230 nan 0.000 0.435 44 D N 0.000 120.402 120.400 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 0.002 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