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 2hwf_1_4 DATA FIRST_RESID 26 DATA SEQUENCE YFNINYFKDA ASSGASRLD 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 176.043 175.900 0.238 0.000 1.272 26 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 26 Y CB 0.000 38.530 38.460 0.116 0.000 1.050 27 F N 3.119 123.235 119.950 0.277 0.000 2.892 27 F HA 0.283 4.810 4.527 -0.000 0.000 0.334 27 F C -0.615 175.192 175.800 0.012 0.000 1.131 27 F CA -0.738 57.313 58.000 0.085 0.000 0.896 27 F CB 0.517 39.555 39.000 0.064 0.000 1.396 27 F HN 0.599 nan 8.300 nan 0.000 0.458 28 N N 2.049 120.418 118.700 -0.551 0.000 2.921 28 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 28 N C -0.940 174.329 175.510 -0.403 0.000 1.118 28 N CA 0.873 53.487 53.050 -0.727 0.000 0.740 28 N CB -0.951 37.074 38.487 -0.770 0.000 1.091 28 N HN 0.569 nan 8.380 nan 0.000 0.553 29 I N -1.584 118.736 120.570 -0.415 0.000 2.523 29 I HA 0.214 4.384 4.170 -0.000 0.000 0.281 29 I C -0.275 175.311 176.117 -0.885 0.000 1.126 29 I CA -0.496 60.401 61.300 -0.671 0.000 1.187 29 I CB 0.317 37.862 38.000 -0.758 0.000 1.478 29 I HN 0.074 nan 8.210 nan 0.000 0.522 30 N N 3.898 122.316 118.700 -0.470 0.000 2.410 30 N HA 0.045 4.785 4.740 -0.000 0.000 0.281 30 N C 0.263 175.553 175.510 -0.366 0.000 1.241 30 N CA -0.197 52.672 53.050 -0.303 0.000 0.998 30 N CB 0.297 38.702 38.487 -0.135 0.000 1.376 30 N HN 0.487 nan 8.380 nan 0.000 0.490 31 Y N 0.952 121.025 120.300 -0.379 0.000 2.333 31 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 31 Y C 0.268 175.694 175.900 -0.789 0.000 1.144 31 Y CA 0.689 58.400 58.100 -0.649 0.000 1.228 31 Y CB -0.109 37.851 38.460 -0.833 0.000 0.985 31 Y HN 0.356 nan 8.280 nan 0.000 0.542 32 F N 0.058 120.072 119.950 0.107 0.000 2.443 32 F HA 0.343 4.870 4.527 -0.000 0.000 0.335 32 F C 1.333 177.146 175.800 0.021 0.000 1.104 32 F CA -1.808 56.226 58.000 0.058 0.000 1.013 32 F CB 0.987 40.020 39.000 0.055 0.000 1.136 32 F HN -0.341 nan 8.300 nan 0.000 0.470 33 K N 1.423 121.939 120.400 0.193 0.000 2.015 33 K HA -0.175 4.145 4.320 -0.000 0.000 0.216 33 K C -0.025 176.623 176.600 0.080 0.000 1.052 33 K CA 1.761 58.108 56.287 0.100 0.000 0.937 33 K CB -0.296 32.258 32.500 0.091 0.000 0.719 33 K HN 0.710 nan 8.250 nan 0.000 0.446 34 D N -0.910 119.547 120.400 0.094 0.000 2.378 34 D HA 0.005 4.645 4.640 -0.000 0.000 0.238 34 D C 0.628 176.966 176.300 0.065 0.000 1.180 34 D CA 0.475 54.513 54.000 0.063 0.000 0.895 34 D CB 1.129 41.958 40.800 0.048 0.000 1.192 34 D HN 0.367 nan 8.370 nan 0.000 0.438 35 A N 0.767 123.612 122.820 0.042 0.000 2.044 35 A HA 0.210 4.530 4.320 -0.000 0.000 0.213 35 A C 1.949 179.559 177.584 0.044 0.000 1.169 35 A CA 0.886 52.947 52.037 0.040 0.000 0.724 35 A CB -0.239 18.775 19.000 0.024 0.000 0.840 35 A HN 0.586 nan 8.150 nan 0.000 0.463 36 A N -0.287 122.555 122.820 0.036 0.000 2.131 36 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 36 A C 1.484 179.089 177.584 0.037 0.000 1.158 36 A CA 1.408 53.462 52.037 0.029 0.000 0.665 36 A CB -0.476 18.533 19.000 0.016 0.000 0.795 36 A HN 0.637 nan 8.150 nan 0.000 0.460 37 S N 0.068 115.804 115.700 0.059 0.000 2.498 37 S HA 0.609 5.079 4.470 -0.000 0.000 0.324 37 S C -0.328 174.355 174.600 0.137 0.000 1.071 37 S CA 0.312 58.562 58.200 0.084 0.000 1.113 37 S CB 0.125 63.380 63.200 0.091 0.000 0.976 37 S HN 1.078 nan 8.310 nan 0.000 0.462 38 S N 2.876 118.651 115.700 0.126 0.000 2.683 38 S HA 0.629 5.099 4.470 -0.000 0.000 0.264 38 S C 0.119 174.793 174.600 0.123 0.000 1.066 38 S CA -0.685 57.596 58.200 0.134 0.000 0.846 38 S CB -0.024 63.233 63.200 0.095 0.000 1.114 38 S HN 1.022 nan 8.310 nan 0.000 0.476 39 G N 0.082 108.963 108.800 0.135 0.000 2.621 39 G HA2 0.607 4.567 3.960 -0.000 0.000 0.271 39 G HA3 0.607 4.567 3.960 -0.000 0.000 0.271 39 G C 0.388 175.344 174.900 0.093 0.000 1.236 39 G CA -0.393 44.779 45.100 0.119 0.000 0.958 39 G HN 1.508 nan 8.290 nan 0.000 0.512 40 A N -0.007 122.855 122.820 0.070 0.000 2.531 40 A HA 0.472 4.792 4.320 -0.000 0.000 0.236 40 A C 1.240 178.862 177.584 0.063 0.000 1.062 40 A CA 0.416 52.483 52.037 0.050 0.000 0.760 40 A CB -0.276 18.742 19.000 0.030 0.000 0.995 40 A HN 1.497 nan 8.150 nan 0.000 0.501 41 S N 2.713 118.446 115.700 0.056 0.000 2.634 41 S HA 0.353 4.823 4.470 -0.000 0.000 0.254 41 S C 0.716 175.351 174.600 0.058 0.000 1.299 41 S CA -0.230 58.011 58.200 0.067 0.000 0.974 41 S CB 0.404 63.636 63.200 0.052 0.000 1.001 41 S HN 0.852 nan 8.310 nan 0.000 0.584 42 R N -1.423 119.118 120.500 0.068 0.000 2.542 42 R HA 0.558 4.898 4.340 -0.000 0.000 0.227 42 R C 0.671 176.991 176.300 0.034 0.000 1.257 42 R CA -0.486 55.649 56.100 0.058 0.000 1.053 42 R CB -0.123 30.236 30.300 0.099 0.000 1.463 42 R HN 0.585 nan 8.270 nan 0.000 0.550 43 L N -0.263 120.978 121.223 0.030 0.000 2.638 43 L HA 0.115 4.455 4.340 -0.000 0.000 0.195 43 L C -0.431 176.450 176.870 0.018 0.000 1.065 43 L CA 0.940 55.791 54.840 0.019 0.000 0.859 43 L CB -0.432 41.632 42.059 0.008 0.000 1.269 43 L HN 0.915 nan 8.230 nan 0.000 0.484 44 D N 0.000 120.412 120.400 0.020 0.000 6.856 44 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 44 D CA 0.000 54.010 54.000 0.017 0.000 0.868 44 D CB 0.000 40.813 40.800 0.021 0.000 0.688 44 D HN 0.000 nan 8.370 nan 0.000 0.683