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 1zeh_1_D 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 0.000 175.846 175.800 0.076 0.000 0.967 1 F CA 0.000 58.032 58.000 0.054 0.000 1.383 1 F CB 0.000 39.031 39.000 0.051 0.000 1.145 2 V N 0.704 120.731 119.914 0.188 0.000 2.427 2 V HA -0.217 3.839 4.120 -0.107 0.000 0.248 2 V C 2.061 178.250 176.094 0.159 0.000 1.051 2 V CA 2.194 64.591 62.300 0.163 0.000 1.048 2 V CB -0.463 31.417 31.823 0.096 0.000 0.666 2 V HN 0.325 nan 8.190 nan 0.000 0.456 3 N N 0.051 118.810 118.700 0.098 0.000 2.166 3 N HA -0.176 4.499 4.740 -0.107 0.000 0.186 3 N C 1.918 177.489 175.510 0.102 0.000 1.019 3 N CA 1.208 54.305 53.050 0.078 0.000 0.856 3 N CB -0.286 38.220 38.487 0.031 0.000 0.993 3 N HN 0.567 nan 8.380 nan 0.000 0.426 4 Q N -0.331 119.548 119.800 0.132 0.000 2.119 4 Q HA -0.164 4.111 4.340 -0.107 0.000 0.201 4 Q C 1.768 177.874 176.000 0.176 0.000 0.972 4 Q CA 1.187 57.084 55.803 0.155 0.000 0.847 4 Q CB -0.123 28.745 28.738 0.215 0.000 0.903 4 Q HN 0.558 nan 8.270 nan 0.000 0.433 5 H N 0.444 119.598 119.070 0.140 0.000 2.357 5 H HA -0.067 4.423 4.556 -0.109 0.000 0.301 5 H C 1.891 177.277 175.328 0.097 0.000 1.082 5 H CA 1.474 57.592 56.048 0.116 0.000 1.342 5 H CB -0.080 29.743 29.762 0.102 0.000 1.389 5 H HN 0.109 nan 8.280 nan 0.000 0.511 6 L N -0.750 120.560 121.223 0.146 0.000 2.046 6 L HA -0.216 4.060 4.340 -0.107 0.000 0.208 6 L C 2.965 179.891 176.870 0.093 0.000 1.077 6 L CA 1.140 56.047 54.840 0.112 0.000 0.747 6 L CB -0.795 41.347 42.059 0.137 0.000 0.896 6 L HN 0.495 nan 8.230 nan 0.000 0.432 7 C N 0.764 120.099 119.300 0.057 0.000 2.413 7 C HA -0.136 4.260 4.460 -0.107 0.000 0.276 7 C C 2.946 177.954 174.990 0.030 0.000 1.236 7 C CA 1.112 60.156 59.018 0.043 0.000 1.735 7 C CB -1.298 26.465 27.740 0.039 0.000 2.031 7 C HN 0.654 nan 8.230 nan 0.000 0.474 8 G N -0.678 108.119 108.800 -0.006 0.000 2.442 8 G HA2 -0.259 3.636 3.960 -0.107 0.000 0.219 8 G HA3 -0.259 3.636 3.960 -0.107 0.000 0.219 8 G C 1.931 176.689 174.900 -0.237 0.000 1.141 8 G CA 1.344 46.406 45.100 -0.062 0.000 0.763 8 G HN 0.641 nan 8.290 nan 0.000 0.554 9 S N -0.352 115.199 115.700 -0.249 0.000 2.368 9 S HA -0.141 4.265 4.470 -0.107 0.000 0.225 9 S C 2.134 176.567 174.600 -0.279 0.000 1.030 9 S CA 1.378 59.397 58.200 -0.301 0.000 0.999 9 S CB -0.485 62.541 63.200 -0.290 0.000 0.844 9 S HN 0.600 nan 8.310 nan 0.000 0.459 10 H N 0.587 119.560 119.070 -0.162 0.000 2.428 10 H HA 0.104 4.644 4.556 -0.026 0.000 0.296 10 H C 2.175 177.409 175.328 -0.156 0.000 1.062 10 H CA 1.306 57.277 56.048 -0.129 0.000 1.350 10 H CB -0.178 29.533 29.762 -0.085 0.000 1.403 10 H HN 0.371 nan 8.280 nan 0.000 0.533 11 L N 0.053 121.238 121.223 -0.062 0.000 2.012 11 L HA -0.160 4.115 4.340 -0.107 0.000 0.210 11 L C 2.760 179.460 176.870 -0.284 0.000 1.073 11 L CA 0.854 55.615 54.840 -0.132 0.000 0.748 11 L CB -0.415 41.599 42.059 -0.076 0.000 0.891 11 L HN 0.091 nan 8.230 nan 0.000 0.431 12 V N -0.195 119.473 119.914 -0.411 0.000 2.407 12 V HA -0.277 3.779 4.120 -0.107 0.000 0.248 12 V C 2.478 178.325 176.094 -0.412 0.000 1.055 12 V CA 2.166 64.155 62.300 -0.519 0.000 1.049 12 V CB -0.019 31.510 31.823 -0.490 0.000 0.662 12 V HN 0.496 nan 8.190 nan 0.000 0.455 13 E N 0.495 120.537 120.200 -0.263 0.000 2.106 13 E HA -0.072 4.214 4.350 -0.107 0.000 0.192 13 E C 2.084 178.620 176.600 -0.107 0.000 0.984 13 E CA 1.648 57.958 56.400 -0.150 0.000 0.806 13 E CB -0.537 29.076 29.700 -0.145 0.000 0.750 13 E HN 0.658 nan 8.360 nan 0.000 0.458 14 A N 0.422 123.156 122.820 -0.144 0.000 1.902 14 A HA -0.117 4.139 4.320 -0.107 0.000 0.217 14 A C 2.261 179.729 177.584 -0.192 0.000 1.181 14 A CA 1.312 53.277 52.037 -0.120 0.000 0.623 14 A CB -0.688 18.258 19.000 -0.090 0.000 0.818 14 A HN 0.335 nan 8.150 nan 0.000 0.443 15 L N -2.104 118.898 121.223 -0.368 0.000 2.093 15 L HA -0.185 4.091 4.340 -0.107 0.000 0.208 15 L C 2.571 179.168 176.870 -0.455 0.000 1.085 15 L CA 1.602 56.127 54.840 -0.525 0.000 0.755 15 L CB -0.652 40.792 42.059 -1.026 0.000 0.904 15 L HN 0.585 nan 8.230 nan 0.000 0.435 16 Y N 0.930 120.896 120.300 -0.556 0.000 2.128 16 Y HA -0.265 4.225 4.550 -0.101 0.000 0.284 16 Y C 2.292 178.173 175.900 -0.032 0.000 1.154 16 Y CA 1.642 59.683 58.100 -0.099 0.000 1.149 16 Y CB -0.183 38.271 38.460 -0.010 0.000 0.976 16 Y HN 0.005 nan 8.280 nan 0.000 0.505 17 L N -1.665 119.501 121.223 -0.094 0.000 2.095 17 L HA -0.152 4.124 4.340 -0.107 0.000 0.204 17 L C 2.357 179.153 176.870 -0.123 0.000 1.080 17 L CA 0.855 55.612 54.840 -0.138 0.000 0.759 17 L CB -0.750 41.285 42.059 -0.041 0.000 0.914 17 L HN 0.053 nan 8.230 nan 0.000 0.439 18 V N -0.732 119.123 119.914 -0.099 0.000 2.358 18 V HA -0.290 3.766 4.120 -0.107 0.000 0.246 18 V C 2.439 178.498 176.094 -0.058 0.000 1.047 18 V CA 1.781 64.037 62.300 -0.073 0.000 1.035 18 V CB -0.337 31.442 31.823 -0.074 0.000 0.658 18 V HN 0.565 nan 8.190 nan 0.000 0.452 19 C N -0.507 118.764 119.300 -0.048 0.000 2.468 19 C HA 0.410 4.806 4.460 -0.107 0.000 0.277 19 C C 1.857 176.841 174.990 -0.010 0.000 1.400 19 C CA 0.061 59.086 59.018 0.012 0.000 1.770 19 C CB -1.397 26.412 27.740 0.114 0.000 1.905 19 C HN 0.837 nan 8.230 nan 0.000 0.519 20 G N 1.796 110.547 108.800 -0.082 0.000 2.566 20 G HA2 -0.345 3.551 3.960 -0.107 0.000 0.280 20 G HA3 -0.345 3.551 3.960 -0.107 0.000 0.280 20 G C 0.884 175.747 174.900 -0.061 0.000 1.225 20 G CA 0.595 45.635 45.100 -0.100 0.000 0.966 20 G HN 0.576 nan 8.290 nan 0.000 0.560 21 E N 0.748 120.927 120.200 -0.035 0.000 2.268 21 E HA -0.097 4.188 4.350 -0.107 0.000 0.195 21 E C 2.305 178.914 176.600 0.015 0.000 0.995 21 E CA 1.205 57.599 56.400 -0.011 0.000 0.836 21 E CB -0.174 29.521 29.700 -0.007 0.000 0.763 21 E HN 0.655 nan 8.360 nan 0.000 0.491 22 R N 1.074 121.590 120.500 0.028 0.000 2.127 22 R HA -0.009 4.266 4.340 -0.107 0.000 0.238 22 R C 1.388 177.732 176.300 0.073 0.000 1.134 22 R CA 0.757 56.888 56.100 0.051 0.000 0.975 22 R CB -0.642 29.698 30.300 0.067 0.000 0.865 22 R HN 0.344 nan 8.270 nan 0.000 0.447 23 G N 0.482 109.341 108.800 0.098 0.000 2.697 23 G HA2 -0.268 3.627 3.960 -0.107 0.000 0.240 23 G HA3 -0.268 3.627 3.960 -0.107 0.000 0.240 23 G C -0.238 174.804 174.900 0.236 0.000 1.346 23 G CA 0.037 45.219 45.100 0.138 0.000 0.887 23 G HN 0.388 nan 8.290 nan 0.000 0.569 24 F N -2.497 117.511 119.950 0.096 0.000 2.745 24 F HA 0.842 5.305 4.527 -0.106 0.000 0.316 24 F C -0.610 175.289 175.800 0.166 0.000 1.155 24 F CA -1.733 56.310 58.000 0.073 0.000 0.937 24 F CB 1.139 40.126 39.000 -0.020 0.000 1.361 24 F HN 1.150 nan 8.300 nan 0.000 0.472 25 F N 0.798 120.927 119.950 0.298 0.000 2.529 25 F HA 0.699 5.165 4.527 -0.102 0.000 0.320 25 F C -1.959 174.077 175.800 0.393 0.000 1.118 25 F CA -1.660 56.459 58.000 0.197 0.000 0.915 25 F CB 1.320 40.378 39.000 0.096 0.000 1.161 25 F HN 0.671 nan 8.300 nan 0.000 0.445 26 Y N 3.629 124.093 120.300 0.272 0.000 2.345 26 Y HA 0.349 4.846 4.550 -0.089 0.000 0.331 26 Y C 1.037 177.049 175.900 0.187 0.000 0.959 26 Y CA -0.813 57.406 58.100 0.198 0.000 1.204 26 Y CB 1.844 40.461 38.460 0.261 0.000 1.135 26 Y HN 0.905 nan 8.280 nan 0.000 0.477 27 T N 0.524 114.876 114.554 -0.337 0.000 3.067 27 T HA 0.120 4.405 4.350 -0.107 0.000 0.261 27 T C 0.627 175.032 174.700 -0.492 0.000 1.110 27 T CA 0.849 62.794 62.100 -0.258 0.000 1.113 27 T CB -0.250 68.576 68.868 -0.071 0.000 0.917 27 T HN 0.806 nan 8.240 nan 0.000 0.499 28 D N 1.000 120.693 120.400 -1.178 0.000 3.395 28 D HA -0.196 4.380 4.640 -0.107 0.000 0.238 28 D C -0.606 175.549 176.300 -0.243 0.000 1.741 28 D CA 1.147 54.764 54.000 -0.638 0.000 1.135 28 D CB -0.498 40.194 40.800 -0.181 0.000 0.767 28 D HN 0.515 nan 8.370 nan 0.000 0.934 29 K N -0.072 120.286 120.400 -0.070 0.000 2.414 29 K HA 0.406 4.662 4.320 -0.107 0.000 0.272 29 K C 0.133 176.720 176.600 -0.021 0.000 0.993 29 K CA 0.795 57.077 56.287 -0.008 0.000 0.964 29 K CB 0.786 33.316 32.500 0.051 0.000 0.925 29 K HN 0.485 nan 8.250 nan 0.000 0.487 30 T N 0.000 114.554 114.554 0.001 0.000 3.816 30 T HA 0.000 4.286 4.350 -0.107 0.000 0.228 30 T CA 0.000 62.103 62.100 0.004 0.000 1.349 30 T CB 0.000 68.872 68.868 0.006 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658