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 2gya_1_Z DATA FIRST_RESID 27 DATA SEQUENCE LSVDKTSGEK HLRHHITADG YYRGRKVIA 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.899 176.870 0.049 0.000 1.165 27 L CA 0.000 54.868 54.840 0.046 0.000 0.813 27 L CB 0.000 42.082 42.059 0.038 0.000 0.961 28 S N 1.311 117.040 115.700 0.049 0.000 2.439 28 S HA 0.569 5.039 4.470 -0.000 0.000 0.282 28 S C -0.043 174.610 174.600 0.088 0.000 1.170 28 S CA -0.238 57.992 58.200 0.050 0.000 1.054 28 S CB 0.642 63.865 63.200 0.038 0.000 0.956 28 S HN 0.068 nan 8.310 nan 0.000 0.490 29 V N 5.202 125.159 119.914 0.071 0.000 2.716 29 V HA 0.234 4.354 4.120 -0.000 0.000 0.304 29 V C 1.238 177.305 176.094 -0.045 0.000 1.053 29 V CA -0.556 61.793 62.300 0.082 0.000 0.984 29 V CB 1.660 33.481 31.823 -0.004 0.000 1.021 29 V HN 0.968 nan 8.190 nan 0.000 0.467 30 D N 3.198 123.497 120.400 -0.168 0.000 2.084 30 D HA -0.175 4.465 4.640 -0.000 0.000 0.231 30 D C 2.022 178.198 176.300 -0.206 0.000 1.023 30 D CA 1.783 55.683 54.000 -0.167 0.000 0.934 30 D CB 0.067 40.749 40.800 -0.197 0.000 1.205 30 D HN 0.600 nan 8.370 nan 0.000 0.485 31 K N 0.034 120.249 120.400 -0.308 0.000 1.973 31 K HA -0.073 4.247 4.320 -0.000 0.000 0.212 31 K C 1.570 178.070 176.600 -0.168 0.000 1.047 31 K CA 1.275 57.442 56.287 -0.200 0.000 0.937 31 K CB -1.608 30.773 32.500 -0.198 0.000 0.721 31 K HN 0.347 nan 8.250 nan 0.000 0.440 32 T N -0.186 114.241 114.554 -0.211 0.000 2.865 32 T HA 0.296 4.646 4.350 -0.000 0.000 0.302 32 T C -0.475 174.162 174.700 -0.105 0.000 1.078 32 T CA -0.565 61.455 62.100 -0.134 0.000 0.942 32 T CB 0.640 69.435 68.868 -0.122 0.000 1.387 32 T HN 0.372 nan 8.240 nan 0.000 0.557 33 S N -0.909 114.755 115.700 -0.060 0.000 2.540 33 S HA 0.774 5.244 4.470 -0.000 0.000 0.275 33 S C -0.042 174.553 174.600 -0.007 0.000 1.123 33 S CA -0.104 58.079 58.200 -0.028 0.000 0.907 33 S CB 1.508 64.696 63.200 -0.020 0.000 1.081 33 S HN 1.316 nan 8.310 nan 0.000 0.476 34 G N 1.671 110.480 108.800 0.015 0.000 2.295 34 G HA2 0.085 4.045 3.960 -0.000 0.000 0.155 34 G HA3 0.085 4.045 3.960 -0.000 0.000 0.155 34 G C -1.690 173.239 174.900 0.049 0.000 1.307 34 G CA -0.905 44.210 45.100 0.024 0.000 1.140 34 G HN 0.552 nan 8.290 nan 0.000 0.470 35 E N 1.442 121.674 120.200 0.053 0.000 2.534 35 E HA 0.384 4.734 4.350 -0.000 0.000 0.264 35 E C 0.382 177.052 176.600 0.117 0.000 0.981 35 E CA 1.084 57.530 56.400 0.076 0.000 0.948 35 E CB 1.224 30.963 29.700 0.066 0.000 0.934 35 E HN 0.817 nan 8.360 nan 0.000 0.459 36 K N 0.917 121.392 120.400 0.125 0.000 2.578 36 K HA 0.612 4.932 4.320 -0.000 0.000 0.287 36 K C -1.636 175.039 176.600 0.124 0.000 1.010 36 K CA -0.839 55.525 56.287 0.129 0.000 0.889 36 K CB 1.391 33.963 32.500 0.119 0.000 1.514 36 K HN 0.421 nan 8.250 nan 0.000 0.424 37 H N 0.292 119.272 119.070 -0.149 0.000 3.174 37 H HA 0.297 4.853 4.556 -0.000 0.000 0.307 37 H C -1.412 173.745 175.328 -0.285 0.000 1.116 37 H CA -0.589 55.289 56.048 -0.283 0.000 1.489 37 H CB 0.780 30.147 29.762 -0.658 0.000 2.104 37 H HN 0.571 nan 8.280 nan 0.000 0.414 38 L N 5.043 125.999 121.223 -0.446 0.000 3.163 38 L HA 0.149 4.489 4.340 -0.000 0.000 0.261 38 L C 1.306 177.969 176.870 -0.345 0.000 1.313 38 L CA 0.635 55.283 54.840 -0.320 0.000 1.111 38 L CB -0.900 41.018 42.059 -0.234 0.000 1.511 38 L HN 0.523 nan 8.230 nan 0.000 0.419 39 R N -1.550 118.742 120.500 -0.348 0.000 5.102 39 R HA 0.213 4.553 4.340 -0.000 0.000 0.103 39 R C 0.224 176.512 176.300 -0.019 0.000 0.765 39 R CA 0.067 56.070 56.100 -0.161 0.000 0.959 39 R CB 0.008 30.244 30.300 -0.108 0.000 1.436 39 R HN 0.506 nan 8.270 nan 0.000 0.396 40 H N 1.518 120.677 119.070 0.149 0.000 2.499 40 H HA 0.380 4.936 4.556 -0.000 0.000 0.352 40 H C 0.722 176.099 175.328 0.081 0.000 1.237 40 H CA -0.562 55.550 56.048 0.106 0.000 1.343 40 H CB 0.034 29.876 29.762 0.133 0.000 1.578 40 H HN 0.312 nan 8.280 nan 0.000 0.577 41 H N -0.162 118.990 119.070 0.137 0.000 2.023 41 H HA 0.270 4.826 4.556 -0.000 0.000 0.345 41 H C -0.390 174.998 175.328 0.100 0.000 2.037 41 H CA -0.769 55.203 56.048 -0.127 0.000 1.367 41 H CB 0.479 30.119 29.762 -0.204 0.000 1.630 41 H HN 0.318 nan 8.280 nan 0.000 0.505 42 I N 0.155 120.722 120.570 -0.005 0.000 2.730 42 I HA 0.071 4.241 4.170 -0.000 0.000 0.298 42 I C -0.119 175.895 176.117 -0.173 0.000 1.089 42 I CA -0.749 60.559 61.300 0.013 0.000 1.041 42 I CB 2.032 40.167 38.000 0.225 0.000 1.235 42 I HN 0.677 nan 8.210 nan 0.000 0.423 43 T N 5.156 119.634 114.554 -0.128 0.000 3.182 43 T HA 0.478 4.828 4.350 -0.000 0.000 0.274 43 T C 0.729 175.388 174.700 -0.069 0.000 0.997 43 T CA 0.517 62.537 62.100 -0.132 0.000 1.082 43 T CB 0.049 68.862 68.868 -0.090 0.000 1.005 43 T HN 0.830 nan 8.240 nan 0.000 0.688 44 A N 2.595 125.371 122.820 -0.073 0.000 1.902 44 A HA 0.214 4.534 4.320 -0.000 0.000 0.171 44 A C 0.881 178.436 177.584 -0.049 0.000 2.094 44 A CA 0.277 52.286 52.037 -0.047 0.000 1.626 44 A CB -0.080 18.900 19.000 -0.033 0.000 1.568 44 A HN 0.613 nan 8.150 nan 0.000 0.280 45 D N -2.446 117.927 120.400 -0.046 0.000 1.863 45 D HA 0.383 5.023 4.640 -0.000 0.000 0.459 45 D C 0.442 176.741 176.300 -0.001 0.000 0.993 45 D CA 1.870 55.852 54.000 -0.030 0.000 0.982 45 D CB 1.125 41.893 40.800 -0.054 0.000 1.764 45 D HN 1.614 nan 8.370 nan 0.000 0.538 46 G N 0.749 109.568 108.800 0.033 0.000 3.153 46 G HA2 0.218 4.178 3.960 -0.000 0.000 0.686 46 G HA3 0.218 4.178 3.960 -0.000 0.000 0.686 46 G C -0.614 174.343 174.900 0.095 0.000 0.995 46 G CA 0.035 45.153 45.100 0.030 0.000 0.783 46 G HN 0.681 nan 8.290 nan 0.000 0.551 47 Y N 0.451 120.499 120.300 -0.421 0.000 2.925 47 Y HA 0.737 5.287 4.550 -0.000 0.000 0.349 47 Y C 0.237 175.573 175.900 -0.940 0.000 1.342 47 Y CA -0.772 56.954 58.100 -0.622 0.000 1.093 47 Y CB 0.118 38.458 38.460 -0.199 0.000 1.571 47 Y HN 1.048 nan 8.280 nan 0.000 0.438 48 Y N -1.657 118.632 120.300 -0.018 0.000 3.166 48 Y HA 0.412 4.962 4.550 -0.000 0.000 0.152 48 Y C 1.555 177.502 175.900 0.078 0.000 0.984 48 Y CA -0.134 57.901 58.100 -0.108 0.000 1.848 48 Y CB 0.120 38.542 38.460 -0.063 0.000 1.348 48 Y HN 0.621 nan 8.280 nan 0.000 0.270 49 R N 1.246 122.005 120.500 0.432 0.000 2.658 49 R HA 0.318 4.658 4.340 -0.000 0.000 0.223 49 R C 1.101 177.553 176.300 0.253 0.000 0.985 49 R CA 0.682 56.937 56.100 0.257 0.000 1.290 49 R CB 0.492 30.881 30.300 0.148 0.000 1.723 49 R HN 0.489 nan 8.270 nan 0.000 0.527 50 G N 0.496 109.525 108.800 0.381 0.000 2.467 50 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.243 50 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.243 50 G C 0.345 175.393 174.900 0.247 0.000 1.521 50 G CA -0.075 45.198 45.100 0.288 0.000 1.055 50 G HN 0.209 nan 8.290 nan 0.000 0.553 51 R N -1.763 118.866 120.500 0.215 0.000 2.468 51 R HA 0.209 4.549 4.340 -0.000 0.000 0.352 51 R C 0.285 176.664 176.300 0.133 0.000 0.858 51 R CA -0.163 56.024 56.100 0.144 0.000 1.108 51 R CB 0.300 30.656 30.300 0.094 0.000 1.741 51 R HN 0.335 nan 8.270 nan 0.000 0.504 52 K N -0.139 120.372 120.400 0.185 0.000 2.502 52 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 52 K C -0.786 175.907 176.600 0.155 0.000 1.043 52 K CA -0.408 55.972 56.287 0.154 0.000 0.999 52 K CB 1.512 34.105 32.500 0.154 0.000 1.343 52 K HN -0.163 nan 8.250 nan 0.000 0.513 53 V N 0.611 120.608 119.914 0.137 0.000 3.322 53 V HA -0.173 3.947 4.120 -0.000 0.000 0.477 53 V C -0.982 175.161 176.094 0.082 0.000 0.682 53 V CA 0.152 62.535 62.300 0.137 0.000 2.020 53 V CB -1.471 30.474 31.823 0.203 0.000 2.473 53 V HN 0.692 nan 8.190 nan 0.000 0.500 54 I N 1.828 122.436 120.570 0.062 0.000 3.108 54 I HA 1.124 5.294 4.170 -0.000 0.000 0.312 54 I C 0.172 176.297 176.117 0.013 0.000 1.095 54 I CA -0.089 61.229 61.300 0.030 0.000 1.000 54 I CB 1.959 39.976 38.000 0.028 0.000 1.229 54 I HN 1.041 nan 8.210 nan 0.000 0.454 55 A N 0.000 122.818 122.820 -0.003 0.000 0.000 55 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 55 A CA 0.000 52.029 52.037 -0.013 0.000 0.000 55 A CB 0.000 18.984 19.000 -0.026 0.000 0.000 55 A HN 0.000 nan 8.150 nan 0.000 0.000