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 1zaw_1_V DATA FIRST_RESID 2 DATA SEQUENCE TIDEIIEAIE KLTVSELAEL VKKLEDKFG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 I N 1.000 121.570 120.570 0.001 0.000 2.208 3 I HA -0.118 4.051 4.170 -0.000 0.000 0.245 3 I C 1.767 177.885 176.117 0.002 0.000 1.097 3 I CA 1.683 62.984 61.300 0.000 0.000 1.363 3 I CB -0.186 37.812 38.000 -0.003 0.000 1.051 3 I HN 0.637 nan 8.210 nan 0.000 0.413 4 D N 0.452 120.853 120.400 0.002 0.000 2.183 4 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 4 D C 2.132 178.434 176.300 0.004 0.000 0.969 4 D CA 0.925 54.926 54.000 0.002 0.000 0.842 4 D CB -0.030 40.770 40.800 0.001 0.000 0.957 4 D HN 0.339 nan 8.370 nan 0.000 0.484 5 E N -0.089 120.113 120.200 0.004 0.000 2.106 5 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 5 E C 2.097 178.702 176.600 0.007 0.000 0.984 5 E CA 0.440 56.843 56.400 0.005 0.000 0.806 5 E CB 0.060 29.763 29.700 0.005 0.000 0.750 5 E HN 0.322 nan 8.360 nan 0.000 0.458 6 I N 1.002 121.577 120.570 0.008 0.000 2.315 6 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 6 I C 2.250 178.373 176.117 0.011 0.000 1.117 6 I CA 0.967 62.274 61.300 0.011 0.000 1.404 6 I CB -0.155 37.853 38.000 0.014 0.000 1.071 6 I HN 0.118 nan 8.210 nan 0.000 0.419 7 I N 0.509 121.084 120.570 0.008 0.000 2.394 7 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 7 I C 2.261 178.382 176.117 0.007 0.000 1.136 7 I CA 1.373 62.678 61.300 0.007 0.000 1.425 7 I CB -0.389 37.614 38.000 0.005 0.000 1.079 7 I HN 0.281 nan 8.210 nan 0.000 0.425 8 E N 1.032 121.235 120.200 0.006 0.000 2.152 8 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 8 E C 2.309 178.913 176.600 0.006 0.000 0.983 8 E CA 1.064 57.467 56.400 0.005 0.000 0.818 8 E CB -0.057 29.645 29.700 0.005 0.000 0.758 8 E HN 0.485 nan 8.360 nan 0.000 0.467 9 A N 0.969 123.793 122.820 0.008 0.000 2.016 9 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 9 A C 2.079 179.668 177.584 0.009 0.000 1.162 9 A CA 0.557 52.598 52.037 0.008 0.000 0.662 9 A CB -0.280 18.726 19.000 0.009 0.000 0.812 9 A HN 0.104 nan 8.150 nan 0.000 0.450 10 I N 0.347 120.923 120.570 0.010 0.000 2.286 10 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 10 I C 2.471 178.594 176.117 0.009 0.000 1.104 10 I CA 1.649 62.956 61.300 0.011 0.000 1.397 10 I CB -0.293 37.715 38.000 0.013 0.000 1.072 10 I HN 0.616 nan 8.210 nan 0.000 0.417 11 E N 1.213 121.417 120.200 0.007 0.000 2.478 11 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 11 E C 1.451 178.054 176.600 0.005 0.000 1.046 11 E CA 0.702 57.106 56.400 0.006 0.000 0.870 11 E CB -0.138 29.565 29.700 0.005 0.000 0.818 11 E HN 0.430 nan 8.360 nan 0.000 0.527 12 K N 0.649 121.052 120.400 0.005 0.000 2.374 12 K HA 0.235 4.555 4.320 -0.000 0.000 0.196 12 K C 0.117 176.719 176.600 0.005 0.000 1.023 12 K CA -0.182 56.108 56.287 0.005 0.000 1.103 12 K CB 0.392 32.895 32.500 0.004 0.000 0.848 12 K HN 0.129 nan 8.250 nan 0.000 0.528 13 L N 2.090 123.316 121.223 0.005 0.000 2.371 13 L HA 0.105 4.444 4.340 -0.000 0.000 0.272 13 L C 1.053 177.926 176.870 0.004 0.000 1.124 13 L CA -0.457 54.386 54.840 0.005 0.000 0.816 13 L CB 0.735 42.798 42.059 0.007 0.000 1.129 13 L HN 0.181 nan 8.230 nan 0.000 0.448 14 T N -0.911 113.646 114.554 0.004 0.000 2.726 14 T HA 0.148 4.498 4.350 -0.000 0.000 0.294 14 T C 1.332 176.034 174.700 0.003 0.000 1.013 14 T CA -0.860 61.242 62.100 0.003 0.000 0.996 14 T CB 1.106 69.975 68.868 0.002 0.000 1.016 14 T HN 0.258 nan 8.240 nan 0.000 0.529 15 V N 0.815 120.731 119.914 0.003 0.000 2.295 15 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 15 V C 3.069 179.164 176.094 0.003 0.000 1.049 15 V CA 2.356 64.658 62.300 0.003 0.000 1.024 15 V CB -1.208 30.617 31.823 0.003 0.000 0.648 15 V HN 1.081 nan 8.190 nan 0.000 0.447 16 S N -0.657 115.044 115.700 0.002 0.000 2.356 16 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 16 S C 1.984 176.585 174.600 0.001 0.000 1.032 16 S CA 2.023 60.224 58.200 0.001 0.000 1.005 16 S CB -0.266 62.934 63.200 0.000 0.000 0.867 16 S HN 0.714 nan 8.310 nan 0.000 0.449 17 E N 0.380 120.581 120.200 0.002 0.000 2.110 17 E HA -0.075 4.274 4.350 -0.000 0.000 0.193 17 E C 2.107 178.710 176.600 0.004 0.000 0.988 17 E CA 1.055 57.456 56.400 0.002 0.000 0.804 17 E CB -0.182 29.519 29.700 0.003 0.000 0.745 17 E HN 0.471 nan 8.360 nan 0.000 0.458 18 L N 0.282 121.508 121.223 0.005 0.000 2.056 18 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 18 L C 2.524 179.398 176.870 0.007 0.000 1.078 18 L CA 0.964 55.808 54.840 0.007 0.000 0.749 18 L CB -0.386 41.677 42.059 0.007 0.000 0.901 18 L HN 0.175 nan 8.230 nan 0.000 0.433 19 A N -0.471 122.351 122.820 0.004 0.000 1.933 19 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 19 A C 2.228 179.812 177.584 0.001 0.000 1.175 19 A CA 1.858 53.897 52.037 0.003 0.000 0.628 19 A CB -0.478 18.523 19.000 0.002 0.000 0.814 19 A HN 0.481 nan 8.150 nan 0.000 0.444 20 E N -0.608 119.592 120.200 -0.001 0.000 2.072 20 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 20 E C 1.934 178.531 176.600 -0.005 0.000 0.985 20 E CA 1.289 57.687 56.400 -0.004 0.000 0.801 20 E CB -0.180 29.517 29.700 -0.005 0.000 0.750 20 E HN 0.467 nan 8.360 nan 0.000 0.452 21 L N 0.535 121.759 121.223 0.001 0.000 2.017 21 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 21 L C 2.278 179.153 176.870 0.008 0.000 1.073 21 L CA 1.396 56.239 54.840 0.005 0.000 0.745 21 L CB -0.563 41.503 42.059 0.013 0.000 0.894 21 L HN 0.017 nan 8.230 nan 0.000 0.432 22 V N -0.030 119.891 119.914 0.011 0.000 2.332 22 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 22 V C 2.619 178.718 176.094 0.008 0.000 1.055 22 V CA 2.226 64.536 62.300 0.016 0.000 1.038 22 V CB -0.679 31.153 31.823 0.015 0.000 0.651 22 V HN 0.495 nan 8.190 nan 0.000 0.450 23 K N -0.185 120.214 120.400 -0.002 0.000 2.057 23 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 23 K C 2.241 178.825 176.600 -0.028 0.000 1.050 23 K CA 1.208 57.489 56.287 -0.011 0.000 0.935 23 K CB -0.222 32.272 32.500 -0.011 0.000 0.715 23 K HN 0.401 nan 8.250 nan 0.000 0.439 24 K N 0.557 120.936 120.400 -0.035 0.000 2.097 24 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 24 K C 1.966 178.502 176.600 -0.107 0.000 1.049 24 K CA 0.829 57.077 56.287 -0.066 0.000 0.933 24 K CB -0.084 32.381 32.500 -0.059 0.000 0.717 24 K HN -0.015 nan 8.250 nan 0.000 0.442 25 L N 1.666 122.852 121.223 -0.063 0.000 2.141 25 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 25 L C 2.207 179.059 176.870 -0.029 0.000 1.094 25 L CA 1.596 56.407 54.840 -0.048 0.000 0.763 25 L CB -0.538 41.569 42.059 0.079 0.000 0.908 25 L HN 0.205 nan 8.230 nan 0.000 0.437 26 E N -0.709 119.484 120.200 -0.013 0.000 2.072 26 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 26 E C 1.452 178.034 176.600 -0.029 0.000 0.985 26 E CA 1.280 57.682 56.400 0.005 0.000 0.801 26 E CB 0.196 29.898 29.700 0.003 0.000 0.750 26 E HN 0.434 nan 8.360 nan 0.000 0.452 27 D N 0.241 120.600 120.400 -0.068 0.000 2.183 27 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 27 D C 1.731 177.947 176.300 -0.139 0.000 0.969 27 D CA 0.923 54.874 54.000 -0.082 0.000 0.842 27 D CB 0.025 40.778 40.800 -0.078 0.000 0.957 27 D HN 0.162 nan 8.370 nan 0.000 0.484 28 K N -0.598 119.636 120.400 -0.277 0.000 2.044 28 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 28 K C 0.702 177.038 176.600 -0.441 0.000 1.049 28 K CA 0.561 56.552 56.287 -0.493 0.000 0.945 28 K CB 0.121 32.055 32.500 -0.944 0.000 0.724 28 K HN 0.120 nan 8.250 nan 0.000 0.440 29 F N -0.196 119.754 119.950 -0.000 0.000 2.497 29 F HA 0.529 5.056 4.527 -0.000 0.000 0.331 29 F C 0.731 176.531 175.800 -0.000 0.000 1.060 29 F CA -0.840 57.160 58.000 -0.000 0.000 0.989 29 F CB 2.062 41.062 39.000 -0.000 0.000 1.245 29 F HN 0.058 nan 8.300 nan 0.000 0.486 30 G N 0.000 108.947 108.800 0.246 0.000 0.000 30 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 30 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 30 G CA 0.000 45.172 45.100 0.121 0.000 0.000 30 G HN 0.000 nan 8.290 nan 0.000 0.000