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 1zav_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 T N -1.241 113.316 114.554 0.006 0.000 2.689 2 T HA 0.431 4.781 4.350 -0.000 0.000 0.308 2 T C 1.116 175.820 174.700 0.007 0.000 1.021 2 T CA -0.050 62.053 62.100 0.006 0.000 0.973 2 T CB 0.750 69.621 68.868 0.005 0.000 1.113 2 T HN 0.717 nan 8.240 nan 0.000 0.522 3 I N -0.880 119.694 120.570 0.006 0.000 2.286 3 I HA 0.042 4.212 4.170 -0.000 0.000 0.245 3 I C 1.685 177.807 176.117 0.007 0.000 1.104 3 I CA 1.433 62.738 61.300 0.008 0.000 1.397 3 I CB -0.681 37.322 38.000 0.006 0.000 1.072 3 I HN 0.446 nan 8.210 nan 0.000 0.417 4 D N 1.170 121.574 120.400 0.006 0.000 2.178 4 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 4 D C 2.120 178.424 176.300 0.006 0.000 0.974 4 D CA 1.357 55.360 54.000 0.005 0.000 0.841 4 D CB -0.131 40.671 40.800 0.004 0.000 0.953 4 D HN 0.605 nan 8.370 nan 0.000 0.478 5 E N -0.200 120.004 120.200 0.006 0.000 2.152 5 E HA -0.021 4.328 4.350 -0.000 0.000 0.192 5 E C 2.188 178.792 176.600 0.007 0.000 0.983 5 E CA 0.229 56.633 56.400 0.006 0.000 0.818 5 E CB 0.174 29.878 29.700 0.006 0.000 0.758 5 E HN 0.315 nan 8.360 nan 0.000 0.467 6 I N 0.935 121.510 120.570 0.009 0.000 2.252 6 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 6 I C 2.286 178.410 176.117 0.011 0.000 1.102 6 I CA 0.914 62.221 61.300 0.011 0.000 1.385 6 I CB -0.156 37.853 38.000 0.014 0.000 1.064 6 I HN 0.107 nan 8.210 nan 0.000 0.414 7 I N 0.682 121.258 120.570 0.010 0.000 2.142 7 I HA -0.317 3.852 4.170 -0.000 0.000 0.240 7 I C 2.614 178.736 176.117 0.008 0.000 1.078 7 I CA 1.614 62.919 61.300 0.009 0.000 1.343 7 I CB -0.397 37.608 38.000 0.008 0.000 1.046 7 I HN 0.277 nan 8.210 nan 0.000 0.405 8 E N 1.033 121.236 120.200 0.006 0.000 2.085 8 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 8 E C 2.228 178.831 176.600 0.005 0.000 0.994 8 E CA 1.406 57.809 56.400 0.005 0.000 0.801 8 E CB -0.022 29.680 29.700 0.004 0.000 0.743 8 E HN 0.494 nan 8.360 nan 0.000 0.453 9 A N 0.941 123.765 122.820 0.006 0.000 1.858 9 A HA -0.184 4.135 4.320 -0.000 0.000 0.216 9 A C 2.175 179.762 177.584 0.006 0.000 1.190 9 A CA 1.508 53.548 52.037 0.006 0.000 0.617 9 A CB -0.702 18.302 19.000 0.006 0.000 0.827 9 A HN 0.325 nan 8.150 nan 0.000 0.443 10 I N -0.273 120.301 120.570 0.007 0.000 2.208 10 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 10 I C 2.342 178.463 176.117 0.006 0.000 1.097 10 I CA 1.678 62.983 61.300 0.008 0.000 1.363 10 I CB -0.500 37.506 38.000 0.011 0.000 1.051 10 I HN 0.434 nan 8.210 nan 0.000 0.413 11 E N 0.520 120.724 120.200 0.006 0.000 2.333 11 E HA -0.210 4.139 4.350 -0.000 0.000 0.198 11 E C 1.672 178.274 176.600 0.004 0.000 1.007 11 E CA 0.799 57.202 56.400 0.005 0.000 0.845 11 E CB 0.072 29.775 29.700 0.005 0.000 0.766 11 E HN 0.281 nan 8.360 nan 0.000 0.507 12 K N -0.044 120.358 120.400 0.003 0.000 2.361 12 K HA 0.166 4.486 4.320 -0.000 0.000 0.194 12 K C 0.373 176.974 176.600 0.002 0.000 1.032 12 K CA -0.006 56.283 56.287 0.003 0.000 1.048 12 K CB 0.328 32.829 32.500 0.002 0.000 0.842 12 K HN -0.013 nan 8.250 nan 0.000 0.526 13 L N 1.766 122.990 121.223 0.002 0.000 2.483 13 L HA 0.037 4.376 4.340 -0.000 0.000 0.276 13 L C 0.933 177.803 176.870 0.001 0.000 1.213 13 L CA -0.125 54.716 54.840 0.001 0.000 0.843 13 L CB 0.306 42.366 42.059 0.001 0.000 1.107 13 L HN 0.225 nan 8.230 nan 0.000 0.487 14 T N -1.368 113.186 114.554 -0.000 0.000 2.824 14 T HA 0.212 4.562 4.350 -0.000 0.000 0.277 14 T C 1.273 175.973 174.700 -0.001 0.000 0.975 14 T CA -0.926 61.174 62.100 -0.000 0.000 0.966 14 T CB 1.321 70.189 68.868 -0.001 0.000 1.054 14 T HN 0.254 nan 8.240 nan 0.000 0.533 15 V N 1.581 121.494 119.914 -0.001 0.000 2.380 15 V HA -0.201 3.918 4.120 -0.000 0.000 0.251 15 V C 3.092 179.184 176.094 -0.002 0.000 1.063 15 V CA 2.543 64.843 62.300 -0.001 0.000 1.055 15 V CB -1.355 30.468 31.823 -0.001 0.000 0.657 15 V HN 1.094 nan 8.190 nan 0.000 0.455 16 S N -0.433 115.265 115.700 -0.003 0.000 2.414 16 S HA -0.130 4.339 4.470 -0.000 0.000 0.227 16 S C 1.745 176.342 174.600 -0.006 0.000 1.022 16 S CA 1.080 59.277 58.200 -0.005 0.000 0.958 16 S CB -0.357 62.840 63.200 -0.005 0.000 0.797 16 S HN 0.719 nan 8.310 nan 0.000 0.493 17 E N 1.393 121.590 120.200 -0.005 0.000 2.150 17 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 17 E C 1.997 178.593 176.600 -0.006 0.000 0.985 17 E CA 0.975 57.372 56.400 -0.005 0.000 0.814 17 E CB -0.373 29.325 29.700 -0.004 0.000 0.752 17 E HN 0.496 nan 8.360 nan 0.000 0.466 18 L N 0.705 121.926 121.223 -0.004 0.000 2.056 18 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 18 L C 2.612 179.478 176.870 -0.007 0.000 1.078 18 L CA 0.879 55.717 54.840 -0.003 0.000 0.749 18 L CB -0.441 41.618 42.059 -0.000 0.000 0.901 18 L HN 0.131 nan 8.230 nan 0.000 0.433 19 A N -0.061 122.754 122.820 -0.008 0.000 1.883 19 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 19 A C 2.269 179.843 177.584 -0.017 0.000 1.186 19 A CA 2.071 54.102 52.037 -0.011 0.000 0.624 19 A CB -0.593 18.401 19.000 -0.009 0.000 0.822 19 A HN 0.488 nan 8.150 nan 0.000 0.444 20 E N -0.344 119.846 120.200 -0.017 0.000 2.077 20 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 20 E C 2.010 178.592 176.600 -0.030 0.000 0.989 20 E CA 1.029 57.415 56.400 -0.023 0.000 0.800 20 E CB -0.228 29.461 29.700 -0.019 0.000 0.746 20 E HN 0.580 nan 8.360 nan 0.000 0.452 21 L N 0.606 121.815 121.223 -0.024 0.000 2.013 21 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 21 L C 2.461 179.307 176.870 -0.040 0.000 1.073 21 L CA 1.424 56.248 54.840 -0.027 0.000 0.753 21 L CB -0.266 41.786 42.059 -0.012 0.000 0.890 21 L HN 0.162 nan 8.230 nan 0.000 0.432 22 V N -0.121 119.775 119.914 -0.031 0.000 2.407 22 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 22 V C 2.613 178.668 176.094 -0.064 0.000 1.055 22 V CA 1.684 63.962 62.300 -0.036 0.000 1.049 22 V CB -0.642 31.172 31.823 -0.016 0.000 0.662 22 V HN 0.431 nan 8.190 nan 0.000 0.455 23 K N 0.584 120.950 120.400 -0.057 0.000 2.057 23 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 23 K C 2.183 178.724 176.600 -0.099 0.000 1.050 23 K CA 1.505 57.753 56.287 -0.065 0.000 0.935 23 K CB -0.145 32.328 32.500 -0.045 0.000 0.715 23 K HN 0.413 nan 8.250 nan 0.000 0.439 24 K N 0.470 120.811 120.400 -0.098 0.000 2.097 24 K HA -0.057 4.262 4.320 -0.000 0.000 0.205 24 K C 2.251 178.723 176.600 -0.214 0.000 1.050 24 K CA 0.925 57.140 56.287 -0.121 0.000 0.938 24 K CB -0.046 32.404 32.500 -0.084 0.000 0.718 24 K HN 0.118 nan 8.250 nan 0.000 0.442 25 L N 0.865 121.933 121.223 -0.258 0.000 2.109 25 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 25 L C 2.136 178.516 176.870 -0.817 0.000 1.086 25 L CA 1.170 55.700 54.840 -0.517 0.000 0.760 25 L CB -0.247 41.633 42.059 -0.298 0.000 0.910 25 L HN 0.198 nan 8.230 nan 0.000 0.437 26 E N -0.079 119.876 120.200 -0.408 0.000 2.153 26 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 26 E C 1.592 178.038 176.600 -0.257 0.000 0.988 26 E CA 1.081 57.312 56.400 -0.282 0.000 0.811 26 E CB 0.025 29.654 29.700 -0.118 0.000 0.746 26 E HN 0.486 nan 8.360 nan 0.000 0.466 27 D N 0.488 120.747 120.400 -0.234 0.000 2.123 27 D HA -0.103 4.536 4.640 -0.000 0.000 0.200 27 D C 1.859 178.055 176.300 -0.174 0.000 0.976 27 D CA 0.821 54.729 54.000 -0.153 0.000 0.831 27 D CB 0.048 40.781 40.800 -0.112 0.000 0.974 27 D HN -0.089 nan 8.370 nan 0.000 0.469 28 K N 0.107 120.333 120.400 -0.290 0.000 2.044 28 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 28 K C 0.737 177.296 176.600 -0.070 0.000 1.049 28 K CA 1.113 57.271 56.287 -0.215 0.000 0.927 28 K CB -0.192 32.128 32.500 -0.300 0.000 0.713 28 K HN 0.212 nan 8.250 nan 0.000 0.443 29 F N 0.000 119.950 119.950 -0.000 0.000 0.000 29 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 29 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 29 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 29 F HN 0.000 nan 8.300 nan 0.000 0.000