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 1ayn_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 0.000 174.820 174.900 -0.133 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 2 A N 2.431 125.200 122.820 -0.084 0.000 2.385 2 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 2 A C -0.322 177.217 177.584 -0.074 0.000 1.094 2 A CA -0.545 51.451 52.037 -0.068 0.000 0.729 2 A CB 1.737 20.756 19.000 0.030 0.000 1.194 2 A HN 0.502 nan 8.150 nan 0.000 0.442 3 Q N 2.457 122.172 119.800 -0.141 0.000 2.441 3 Q HA 0.372 4.712 4.340 -0.000 0.000 0.234 3 Q C -1.019 174.800 176.000 -0.301 0.000 1.078 3 Q CA -0.093 55.609 55.803 -0.169 0.000 0.907 3 Q CB 0.923 29.577 28.738 -0.140 0.000 1.269 3 Q HN 0.561 nan 8.270 nan 0.000 0.502 4 V N 2.937 122.679 119.914 -0.286 0.000 2.364 4 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 4 V C 0.082 175.981 176.094 -0.325 0.000 1.036 4 V CA -0.225 61.767 62.300 -0.513 0.000 0.880 4 V CB 1.399 32.965 31.823 -0.429 0.000 0.991 4 V HN 0.608 nan 8.190 nan 0.000 0.460 5 S N 5.063 120.574 115.700 -0.314 0.000 2.664 5 S HA 0.791 5.261 4.470 -0.000 0.000 0.304 5 S C -0.288 174.228 174.600 -0.141 0.000 1.099 5 S CA -0.837 57.283 58.200 -0.133 0.000 1.003 5 S CB 1.997 65.203 63.200 0.010 0.000 1.092 5 S HN 0.822 nan 8.310 nan 0.000 0.525 6 R N 1.183 121.638 120.500 -0.074 0.000 2.698 6 R HA 0.613 4.953 4.340 -0.000 0.000 0.275 6 R C -1.499 174.786 176.300 -0.025 0.000 1.001 6 R CA -0.443 55.625 56.100 -0.053 0.000 0.896 6 R CB 1.679 31.949 30.300 -0.051 0.000 1.218 6 R HN 0.806 nan 8.270 nan 0.000 0.462 24 L N 4.858 126.095 121.223 0.024 0.000 2.353 24 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 24 L C -0.526 176.364 176.870 0.034 0.000 1.085 24 L CA -0.127 54.734 54.840 0.035 0.000 0.938 24 L CB 0.027 42.098 42.059 0.021 0.000 1.312 24 L HN 0.653 nan 8.230 nan 0.000 0.429 25 N N 3.306 122.034 118.700 0.046 0.000 2.472 25 N HA 0.113 4.853 4.740 -0.000 0.000 0.277 25 N C -1.337 174.173 175.510 -0.001 0.000 1.081 25 N CA -0.163 52.868 53.050 -0.031 0.000 0.973 25 N CB 1.225 39.696 38.487 -0.027 0.000 1.105 25 N HN 0.441 nan 8.380 nan 0.000 0.470 26 Y N 2.858 122.992 120.300 -0.276 0.000 2.335 26 Y HA 0.430 4.980 4.550 -0.000 0.000 0.338 26 Y C -1.415 174.250 175.900 -0.393 0.000 0.977 26 Y CA -1.320 56.663 58.100 -0.195 0.000 1.114 26 Y CB 0.413 38.806 38.460 -0.111 0.000 1.182 26 Y HN 0.310 nan 8.280 nan 0.000 0.463 27 F N 5.728 125.374 119.950 -0.508 0.000 2.347 27 F HA 0.306 4.833 4.527 -0.000 0.000 0.366 27 F C 0.457 175.782 175.800 -0.792 0.000 1.107 27 F CA -0.516 57.163 58.000 -0.536 0.000 1.058 27 F CB 0.992 39.849 39.000 -0.238 0.000 1.236 27 F HN 0.587 nan 8.300 nan 0.000 0.456 28 N N 5.891 124.163 118.700 -0.713 0.000 3.105 28 N HA 0.316 5.056 4.740 -0.000 0.000 0.256 28 N C -0.620 174.739 175.510 -0.251 0.000 1.174 28 N CA -0.181 52.581 53.050 -0.480 0.000 1.030 28 N CB 0.313 38.577 38.487 -0.371 0.000 1.305 28 N HN 0.517 nan 8.380 nan 0.000 0.509 29 I N 1.299 121.716 120.570 -0.254 0.000 2.575 29 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 29 I C 0.654 176.484 176.117 -0.479 0.000 1.085 29 I CA -0.278 60.787 61.300 -0.391 0.000 1.403 29 I CB 0.716 38.361 38.000 -0.591 0.000 1.409 29 I HN 0.309 nan 8.210 nan 0.000 0.557 30 N N 4.731 123.173 118.700 -0.431 0.000 2.623 30 N HA 0.178 4.918 4.740 -0.000 0.000 0.256 30 N C 0.128 175.448 175.510 -0.317 0.000 1.045 30 N CA -0.341 52.541 53.050 -0.280 0.000 0.863 30 N CB 0.819 39.245 38.487 -0.103 0.000 1.182 30 N HN 0.483 nan 8.380 nan 0.000 0.523 31 Y N 1.286 121.476 120.300 -0.183 0.000 2.465 31 Y HA -0.020 4.530 4.550 0.000 0.000 0.289 31 Y C 0.233 175.706 175.900 -0.712 0.000 1.150 31 Y CA 0.992 58.798 58.100 -0.489 0.000 1.293 31 Y CB -0.088 37.947 38.460 -0.708 0.000 0.977 31 Y HN 0.357 nan 8.280 nan 0.000 0.556 32 F N -1.171 118.848 119.950 0.116 0.000 2.561 32 F HA 0.396 4.923 4.527 -0.000 0.000 0.321 32 F C 0.911 176.732 175.800 0.035 0.000 1.065 32 F CA -1.648 56.395 58.000 0.073 0.000 0.934 32 F CB 1.409 40.451 39.000 0.069 0.000 1.215 32 F HN -0.422 nan 8.300 nan 0.000 0.471 33 K N 0.058 120.585 120.400 0.212 0.000 2.525 33 K HA 0.052 4.372 4.320 -0.000 0.000 0.192 33 K C -0.637 176.022 176.600 0.098 0.000 1.029 33 K CA 0.531 56.887 56.287 0.114 0.000 1.029 33 K CB -0.066 32.484 32.500 0.084 0.000 0.814 33 K HN 0.482 nan 8.250 nan 0.000 0.503 34 D N -0.046 120.426 120.400 0.121 0.000 2.278 34 D HA 0.150 4.790 4.640 -0.000 0.000 0.245 34 D C 0.570 176.914 176.300 0.072 0.000 1.052 34 D CA -0.133 53.911 54.000 0.073 0.000 0.834 34 D CB 1.953 42.782 40.800 0.047 0.000 1.194 34 D HN -0.041 nan 8.370 nan 0.000 0.481 35 A N 2.430 125.279 122.820 0.049 0.000 1.978 35 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 35 A C 2.010 179.619 177.584 0.042 0.000 1.170 35 A CA 2.063 54.126 52.037 0.044 0.000 0.636 35 A CB -0.322 18.695 19.000 0.030 0.000 0.810 35 A HN 0.638 nan 8.150 nan 0.000 0.448 36 A N -0.782 122.055 122.820 0.029 0.000 2.019 36 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 36 A C 2.331 179.926 177.584 0.018 0.000 1.164 36 A CA 1.815 53.862 52.037 0.017 0.000 0.644 36 A CB -0.675 18.325 19.000 0.001 0.000 0.805 36 A HN 0.439 nan 8.150 nan 0.000 0.449 37 S N 0.472 116.192 115.700 0.033 0.000 2.423 37 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 37 S C 1.353 176.027 174.600 0.123 0.000 1.014 37 S CA 0.694 58.918 58.200 0.040 0.000 0.965 37 S CB -0.437 62.816 63.200 0.088 0.000 0.785 37 S HN 0.833 nan 8.310 nan 0.000 0.495 38 S N 1.095 116.866 115.700 0.118 0.000 2.589 38 S HA 0.499 4.969 4.470 -0.000 0.000 0.265 38 S C 0.878 175.534 174.600 0.094 0.000 1.342 38 S CA -0.440 57.831 58.200 0.119 0.000 1.005 38 S CB 0.574 63.823 63.200 0.082 0.000 0.909 38 S HN 0.316 nan 8.310 nan 0.000 0.555 39 G N 0.283 109.142 108.800 0.099 0.000 2.485 39 G HA2 0.522 4.482 3.960 -0.000 0.000 0.260 39 G HA3 0.522 4.482 3.960 -0.000 0.000 0.260 39 G C 0.315 175.251 174.900 0.060 0.000 1.459 39 G CA -0.587 44.562 45.100 0.081 0.000 1.060 39 G HN 1.292 nan 8.290 nan 0.000 0.546 40 A N -0.815 122.037 122.820 0.053 0.000 2.507 40 A HA 0.478 4.798 4.320 -0.000 0.000 0.235 40 A C 0.897 178.506 177.584 0.042 0.000 1.070 40 A CA 0.221 52.282 52.037 0.041 0.000 0.768 40 A CB -0.121 18.901 19.000 0.037 0.000 1.011 40 A HN 0.675 nan 8.150 nan 0.000 0.502 41 S N 0.552 116.272 115.700 0.033 0.000 2.632 41 S HA 0.387 4.857 4.470 -0.000 0.000 0.267 41 S C 0.502 175.118 174.600 0.027 0.000 1.276 41 S CA -0.575 57.644 58.200 0.031 0.000 0.998 41 S CB 0.618 63.833 63.200 0.024 0.000 0.953 41 S HN 0.666 nan 8.310 nan 0.000 0.547 42 R N 0.475 120.991 120.500 0.026 0.000 2.560 42 R HA 0.401 4.741 4.340 -0.000 0.000 0.270 42 R C -0.463 175.844 176.300 0.012 0.000 1.074 42 R CA -0.436 55.675 56.100 0.019 0.000 1.140 42 R CB 0.263 30.576 30.300 0.021 0.000 1.073 42 R HN 0.467 nan 8.270 nan 0.000 0.527 43 L N 1.271 122.497 121.223 0.005 0.000 2.350 43 L HA 0.178 4.518 4.340 -0.000 0.000 0.275 43 L C 0.508 177.379 176.870 0.001 0.000 1.099 43 L CA -0.608 54.233 54.840 0.003 0.000 0.808 43 L CB 0.808 42.867 42.059 -0.001 0.000 1.149 43 L HN 0.587 nan 8.230 nan 0.000 0.442 44 D N 0.000 120.401 120.400 0.002 0.000 0.000 44 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 44 D CA 0.000 54.001 54.000 0.001 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