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 1zeg_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTDKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.039 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 V N 2.565 121.955 119.914 -0.873 0.000 2.743 2 V HA 0.211 4.284 4.120 -0.080 0.000 0.356 2 V C 0.941 176.795 176.094 -0.400 0.000 1.594 2 V CA 0.423 62.426 62.300 -0.495 0.000 1.652 2 V CB -1.075 30.533 31.823 -0.358 0.000 1.389 2 V HN 0.781 nan 8.190 nan 0.000 0.514 3 N N 1.444 120.017 118.700 -0.211 0.000 2.069 3 N HA -0.201 4.491 4.740 -0.080 0.000 0.191 3 N C 1.800 177.338 175.510 0.047 0.000 1.031 3 N CA 2.206 55.277 53.050 0.035 0.000 0.852 3 N CB -0.343 38.250 38.487 0.177 0.000 1.018 3 N HN 0.689 nan 8.380 nan 0.000 0.423 4 Q N -0.582 119.250 119.800 0.054 0.000 2.084 4 Q HA -0.160 4.132 4.340 -0.080 0.000 0.202 4 Q C 1.895 177.967 176.000 0.119 0.000 0.978 4 Q CA 1.115 56.969 55.803 0.085 0.000 0.844 4 Q CB -0.242 28.544 28.738 0.079 0.000 0.898 4 Q HN 0.620 nan 8.270 nan 0.000 0.426 5 H N 0.713 119.772 119.070 -0.018 0.000 2.319 5 H HA -0.138 4.379 4.556 -0.066 0.000 0.299 5 H C 2.085 177.412 175.328 -0.002 0.000 1.092 5 H CA 1.383 57.421 56.048 -0.016 0.000 1.302 5 H CB 0.090 29.812 29.762 -0.067 0.000 1.373 5 H HN 0.187 nan 8.280 nan 0.000 0.497 6 L N -0.323 120.888 121.223 -0.018 0.000 2.056 6 L HA -0.208 4.084 4.340 -0.080 0.000 0.207 6 L C 3.228 180.159 176.870 0.101 0.000 1.078 6 L CA 0.952 55.788 54.840 -0.006 0.000 0.749 6 L CB -0.662 41.427 42.059 0.049 0.000 0.901 6 L HN 0.423 nan 8.230 nan 0.000 0.433 7 C N 0.828 120.189 119.300 0.102 0.000 2.413 7 C HA -0.123 4.290 4.460 -0.080 0.000 0.276 7 C C 2.927 177.985 174.990 0.112 0.000 1.236 7 C CA 1.084 60.175 59.018 0.120 0.000 1.735 7 C CB -1.264 26.530 27.740 0.090 0.000 2.031 7 C HN 0.649 nan 8.230 nan 0.000 0.474 8 G N -0.702 108.145 108.800 0.078 0.000 2.422 8 G HA2 -0.238 3.674 3.960 -0.080 0.000 0.218 8 G HA3 -0.238 3.674 3.960 -0.080 0.000 0.218 8 G C 1.925 176.764 174.900 -0.100 0.000 1.146 8 G CA 1.273 46.413 45.100 0.067 0.000 0.769 8 G HN 0.638 nan 8.290 nan 0.000 0.547 9 S N -0.429 115.179 115.700 -0.154 0.000 2.399 9 S HA -0.144 4.278 4.470 -0.080 0.000 0.231 9 S C 2.126 176.569 174.600 -0.263 0.000 1.022 9 S CA 1.371 59.420 58.200 -0.252 0.000 0.983 9 S CB -0.466 62.546 63.200 -0.313 0.000 0.803 9 S HN 0.572 nan 8.310 nan 0.000 0.480 10 H N 0.755 119.768 119.070 -0.095 0.000 2.363 10 H HA 0.101 4.640 4.556 -0.028 0.000 0.301 10 H C 2.227 177.508 175.328 -0.078 0.000 1.074 10 H CA 1.481 57.489 56.048 -0.067 0.000 1.354 10 H CB -0.415 29.324 29.762 -0.037 0.000 1.397 10 H HN 0.362 nan 8.280 nan 0.000 0.516 11 L N 0.920 122.169 121.223 0.044 0.000 2.042 11 L HA -0.180 4.112 4.340 -0.080 0.000 0.210 11 L C 2.838 179.622 176.870 -0.142 0.000 1.076 11 L CA 1.385 56.217 54.840 -0.014 0.000 0.749 11 L CB -0.440 41.658 42.059 0.066 0.000 0.893 11 L HN 0.175 nan 8.230 nan 0.000 0.432 12 V N -3.548 116.215 119.914 -0.251 0.000 2.515 12 V HA -0.170 3.902 4.120 -0.080 0.000 0.250 12 V C 2.303 178.320 176.094 -0.130 0.000 1.058 12 V CA 1.406 63.541 62.300 -0.275 0.000 1.064 12 V CB -0.556 31.098 31.823 -0.281 0.000 0.675 12 V HN 0.361 nan 8.190 nan 0.000 0.461 13 E N 1.316 121.463 120.200 -0.090 0.000 2.072 13 E HA -0.055 4.247 4.350 -0.080 0.000 0.191 13 E C 2.422 179.037 176.600 0.026 0.000 0.985 13 E CA 1.715 58.112 56.400 -0.005 0.000 0.801 13 E CB -0.599 29.076 29.700 -0.042 0.000 0.750 13 E HN 0.710 nan 8.360 nan 0.000 0.452 14 A N 1.068 123.869 122.820 -0.032 0.000 1.930 14 A HA -0.104 4.168 4.320 -0.080 0.000 0.217 14 A C 2.394 179.901 177.584 -0.127 0.000 1.175 14 A CA 0.887 52.897 52.037 -0.045 0.000 0.627 14 A CB -0.656 18.326 19.000 -0.030 0.000 0.815 14 A HN 0.166 nan 8.150 nan 0.000 0.443 15 L N -1.967 119.095 121.223 -0.268 0.000 2.012 15 L HA -0.222 4.070 4.340 -0.080 0.000 0.210 15 L C 2.593 179.204 176.870 -0.432 0.000 1.073 15 L CA 1.918 56.444 54.840 -0.523 0.000 0.748 15 L CB -0.699 40.697 42.059 -1.105 0.000 0.891 15 L HN 0.605 nan 8.230 nan 0.000 0.431 16 Y N 0.480 120.585 120.300 -0.326 0.000 2.165 16 Y HA -0.310 4.197 4.550 -0.071 0.000 0.286 16 Y C 2.311 178.211 175.900 0.000 0.000 1.155 16 Y CA 1.786 59.906 58.100 0.033 0.000 1.164 16 Y CB -0.195 38.323 38.460 0.096 0.000 0.978 16 Y HN 0.070 nan 8.280 nan 0.000 0.513 17 L N -0.688 120.455 121.223 -0.134 0.000 2.005 17 L HA -0.079 4.213 4.340 -0.080 0.000 0.207 17 L C 2.480 179.246 176.870 -0.173 0.000 1.072 17 L CA 1.836 56.576 54.840 -0.166 0.000 0.744 17 L CB -1.161 40.881 42.059 -0.029 0.000 0.895 17 L HN 0.204 nan 8.230 nan 0.000 0.433 18 V N -1.115 118.719 119.914 -0.134 0.000 2.453 18 V HA -0.257 3.815 4.120 -0.080 0.000 0.247 18 V C 2.401 178.429 176.094 -0.110 0.000 1.048 18 V CA 1.897 64.133 62.300 -0.107 0.000 1.049 18 V CB -0.052 31.719 31.823 -0.087 0.000 0.672 18 V HN 0.726 nan 8.190 nan 0.000 0.457 19 C N 0.417 119.645 119.300 -0.120 0.000 2.450 19 C HA 0.337 4.749 4.460 -0.080 0.000 0.279 19 C C 1.965 176.905 174.990 -0.082 0.000 1.335 19 C CA 0.344 59.325 59.018 -0.062 0.000 1.749 19 C CB -1.597 26.166 27.740 0.039 0.000 1.963 19 C HN 0.905 nan 8.230 nan 0.000 0.501 20 G N 0.728 109.424 108.800 -0.173 0.000 2.574 20 G HA2 -0.336 3.576 3.960 -0.080 0.000 0.286 20 G HA3 -0.336 3.576 3.960 -0.080 0.000 0.286 20 G C 0.555 175.390 174.900 -0.109 0.000 1.212 20 G CA 0.627 45.616 45.100 -0.185 0.000 0.979 20 G HN 0.493 nan 8.290 nan 0.000 0.557 21 E N 0.770 120.926 120.200 -0.072 0.000 2.401 21 E HA -0.071 4.231 4.350 -0.080 0.000 0.199 21 E C 2.681 179.261 176.600 -0.034 0.000 1.023 21 E CA 0.819 57.195 56.400 -0.040 0.000 0.859 21 E CB -0.075 29.606 29.700 -0.030 0.000 0.780 21 E HN 0.492 nan 8.360 nan 0.000 0.523 22 R N 0.354 120.834 120.500 -0.034 0.000 2.120 22 R HA -0.023 4.269 4.340 -0.080 0.000 0.234 22 R C 1.321 177.590 176.300 -0.052 0.000 1.123 22 R CA 0.561 56.640 56.100 -0.036 0.000 0.975 22 R CB -0.364 29.919 30.300 -0.028 0.000 0.866 22 R HN 0.170 nan 8.270 nan 0.000 0.446 23 G N 0.716 109.515 108.800 -0.000 0.000 2.752 23 G HA2 -0.249 3.663 3.960 -0.080 0.000 0.234 23 G HA3 -0.249 3.663 3.960 -0.080 0.000 0.234 23 G C -0.296 174.643 174.900 0.065 0.000 1.367 23 G CA 0.017 45.116 45.100 -0.001 0.000 0.879 23 G HN 0.412 nan 8.290 nan 0.000 0.563 24 F N -3.713 116.096 119.950 -0.235 0.000 2.770 24 F HA 0.728 5.203 4.527 -0.087 0.000 0.313 24 F C -1.260 174.382 175.800 -0.263 0.000 1.154 24 F CA -2.132 55.705 58.000 -0.272 0.000 0.923 24 F CB 0.486 39.453 39.000 -0.054 0.000 1.301 24 F HN 0.579 nan 8.300 nan 0.000 0.449 25 F N 1.950 122.028 119.950 0.214 0.000 2.399 25 F HA 0.515 4.994 4.527 -0.080 0.000 0.334 25 F C -0.757 175.264 175.800 0.368 0.000 1.097 25 F CA -1.216 56.872 58.000 0.146 0.000 1.076 25 F CB 1.407 40.462 39.000 0.092 0.000 1.162 25 F HN 0.587 nan 8.300 nan 0.000 0.495 26 Y N 2.773 123.291 120.300 0.364 0.000 2.681 26 Y HA 0.389 4.901 4.550 -0.063 0.000 0.347 26 Y C -0.042 175.964 175.900 0.178 0.000 1.029 26 Y CA -0.627 57.654 58.100 0.300 0.000 1.279 26 Y CB 0.582 39.258 38.460 0.361 0.000 1.096 26 Y HN 0.726 nan 8.280 nan 0.000 0.580 27 T N -1.434 113.079 114.554 -0.069 0.000 2.804 27 T HA 0.196 4.498 4.350 -0.080 0.000 0.272 27 T C 0.939 175.546 174.700 -0.155 0.000 0.986 27 T CA -0.140 61.922 62.100 -0.063 0.000 0.999 27 T CB 0.987 69.832 68.868 -0.038 0.000 1.307 27 T HN 0.458 nan 8.240 nan 0.000 0.586 28 D N -0.223 120.130 120.400 -0.078 0.000 2.263 28 D HA -0.086 4.506 4.640 -0.080 0.000 0.208 28 D C 1.254 177.512 176.300 -0.071 0.000 0.971 28 D CA 0.830 54.790 54.000 -0.067 0.000 0.867 28 D CB -0.064 40.715 40.800 -0.034 0.000 0.929 28 D HN 0.299 nan 8.370 nan 0.000 0.492 29 K N -0.048 120.310 120.400 -0.071 0.000 2.358 29 K HA 0.183 4.455 4.320 -0.080 0.000 0.197 29 K C 0.275 176.842 176.600 -0.055 0.000 1.025 29 K CA 0.046 56.301 56.287 -0.054 0.000 1.104 29 K CB 0.657 33.130 32.500 -0.045 0.000 0.855 29 K HN 0.042 nan 8.250 nan 0.000 0.531 30 T N 0.000 114.497 114.554 -0.095 0.000 3.816 30 T HA 0.000 4.302 4.350 -0.080 0.000 0.228 30 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 30 T CB 0.000 68.773 68.868 -0.158 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658