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_X DATA FIRST_RESID 2 DATA SEQUENCE TIDEIIEAIE KLTVSELAEL VKKLEDKF 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 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 I N 0.817 121.384 120.570 -0.005 0.000 2.118 3 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 3 I C 2.096 178.209 176.117 -0.006 0.000 1.070 3 I CA 1.930 63.225 61.300 -0.008 0.000 1.327 3 I CB -0.390 37.604 38.000 -0.010 0.000 1.034 3 I HN 0.695 nan 8.210 nan 0.000 0.405 4 D N 0.545 120.942 120.400 -0.005 0.000 2.178 4 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 4 D C 2.107 178.406 176.300 -0.002 0.000 0.980 4 D CA 1.083 55.081 54.000 -0.004 0.000 0.842 4 D CB -0.197 40.601 40.800 -0.003 0.000 0.948 4 D HN 0.463 nan 8.370 nan 0.000 0.472 5 E N -0.093 120.106 120.200 -0.001 0.000 2.208 5 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 5 E C 2.217 178.818 176.600 0.001 0.000 0.988 5 E CA 0.205 56.606 56.400 0.000 0.000 0.828 5 E CB 0.210 29.910 29.700 0.001 0.000 0.763 5 E HN 0.333 nan 8.360 nan 0.000 0.478 6 I N 1.003 121.573 120.570 -0.000 0.000 2.193 6 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 6 I C 2.380 178.497 176.117 -0.001 0.000 1.084 6 I CA 0.992 62.293 61.300 0.000 0.000 1.365 6 I CB -0.192 37.807 38.000 -0.002 0.000 1.064 6 I HN 0.076 nan 8.210 nan 0.000 0.410 7 I N 0.720 121.288 120.570 -0.003 0.000 2.208 7 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 7 I C 2.584 178.701 176.117 -0.001 0.000 1.097 7 I CA 1.617 62.915 61.300 -0.003 0.000 1.363 7 I CB -0.392 37.605 38.000 -0.005 0.000 1.051 7 I HN 0.312 nan 8.210 nan 0.000 0.413 8 E N 0.990 121.189 120.200 -0.001 0.000 2.153 8 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 8 E C 2.214 178.815 176.600 0.001 0.000 0.988 8 E CA 1.160 57.560 56.400 0.000 0.000 0.811 8 E CB 0.031 29.731 29.700 0.000 0.000 0.746 8 E HN 0.509 nan 8.360 nan 0.000 0.466 9 A N 0.621 123.443 122.820 0.002 0.000 1.930 9 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 9 A C 2.070 179.656 177.584 0.004 0.000 1.176 9 A CA 0.740 52.779 52.037 0.004 0.000 0.632 9 A CB -0.355 18.648 19.000 0.005 0.000 0.819 9 A HN 0.282 nan 8.150 nan 0.000 0.445 10 I N -0.446 120.126 120.570 0.003 0.000 2.315 10 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 10 I C 2.370 178.489 176.117 0.003 0.000 1.117 10 I CA 1.252 62.554 61.300 0.004 0.000 1.404 10 I CB -0.383 37.618 38.000 0.002 0.000 1.071 10 I HN 0.408 nan 8.210 nan 0.000 0.419 11 E N 1.052 121.252 120.200 0.002 0.000 2.118 11 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 11 E C 1.956 178.557 176.600 0.002 0.000 0.992 11 E CA 1.153 57.554 56.400 0.001 0.000 0.804 11 E CB 0.043 29.743 29.700 0.000 0.000 0.741 11 E HN 0.462 nan 8.360 nan 0.000 0.458 12 K N 0.148 120.550 120.400 0.002 0.000 2.365 12 K HA 0.062 4.382 4.320 -0.000 0.000 0.197 12 K C 0.628 177.230 176.600 0.003 0.000 1.042 12 K CA 0.033 56.321 56.287 0.003 0.000 0.987 12 K CB 0.148 32.650 32.500 0.003 0.000 0.779 12 K HN 0.069 nan 8.250 nan 0.000 0.484 13 L N 1.974 123.199 121.223 0.004 0.000 2.473 13 L HA 0.001 4.341 4.340 -0.000 0.000 0.268 13 L C 1.041 177.914 176.870 0.004 0.000 1.215 13 L CA -0.209 54.634 54.840 0.005 0.000 0.823 13 L CB 0.187 42.250 42.059 0.006 0.000 1.099 13 L HN 0.197 nan 8.230 nan 0.000 0.483 14 T N -1.687 112.870 114.554 0.004 0.000 2.849 14 T HA 0.217 4.567 4.350 -0.000 0.000 0.284 14 T C 1.184 175.887 174.700 0.004 0.000 1.004 14 T CA -0.954 61.149 62.100 0.004 0.000 1.021 14 T CB 1.457 70.328 68.868 0.004 0.000 1.013 14 T HN 0.260 nan 8.240 nan 0.000 0.527 15 V N 1.632 121.549 119.914 0.004 0.000 2.343 15 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 15 V C 2.999 179.096 176.094 0.005 0.000 1.051 15 V CA 2.290 64.593 62.300 0.004 0.000 1.036 15 V CB -1.189 30.636 31.823 0.004 0.000 0.654 15 V HN 1.027 nan 8.190 nan 0.000 0.451 16 S N -0.452 115.250 115.700 0.005 0.000 2.359 16 S HA -0.253 4.216 4.470 -0.000 0.000 0.224 16 S C 1.945 176.549 174.600 0.006 0.000 1.035 16 S CA 1.769 59.972 58.200 0.005 0.000 1.018 16 S CB -0.295 62.907 63.200 0.004 0.000 0.876 16 S HN 0.697 nan 8.310 nan 0.000 0.448 17 E N 0.443 120.647 120.200 0.007 0.000 2.110 17 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 17 E C 2.041 178.647 176.600 0.010 0.000 0.988 17 E CA 0.773 57.178 56.400 0.008 0.000 0.804 17 E CB -0.178 29.526 29.700 0.007 0.000 0.745 17 E HN 0.272 nan 8.360 nan 0.000 0.458 18 L N 0.696 121.924 121.223 0.009 0.000 2.093 18 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 18 L C 2.116 178.993 176.870 0.012 0.000 1.085 18 L CA 1.914 56.760 54.840 0.010 0.000 0.755 18 L CB -0.597 41.467 42.059 0.008 0.000 0.904 18 L HN 0.015 nan 8.230 nan 0.000 0.435 19 A N -0.778 122.049 122.820 0.010 0.000 1.933 19 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 19 A C 2.249 179.841 177.584 0.014 0.000 1.175 19 A CA 1.628 53.672 52.037 0.011 0.000 0.628 19 A CB -0.628 18.378 19.000 0.009 0.000 0.814 19 A HN 0.528 nan 8.150 nan 0.000 0.444 20 E N -0.422 119.785 120.200 0.013 0.000 2.152 20 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 20 E C 1.769 178.380 176.600 0.019 0.000 0.983 20 E CA 0.992 57.400 56.400 0.013 0.000 0.818 20 E CB -0.296 29.410 29.700 0.011 0.000 0.758 20 E HN 0.464 nan 8.360 nan 0.000 0.467 21 L N -0.407 120.829 121.223 0.021 0.000 2.027 21 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 21 L C 2.060 178.953 176.870 0.039 0.000 1.074 21 L CA 1.508 56.365 54.840 0.029 0.000 0.745 21 L CB -0.653 41.421 42.059 0.026 0.000 0.898 21 L HN 0.067 nan 8.230 nan 0.000 0.433 22 V N 0.150 120.084 119.914 0.032 0.000 2.407 22 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 22 V C 2.773 178.892 176.094 0.042 0.000 1.055 22 V CA 1.773 64.096 62.300 0.037 0.000 1.049 22 V CB -0.912 30.926 31.823 0.026 0.000 0.662 22 V HN 0.461 nan 8.190 nan 0.000 0.455 23 K N 0.740 121.159 120.400 0.031 0.000 2.057 23 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 23 K C 2.168 178.785 176.600 0.029 0.000 1.050 23 K CA 1.564 57.866 56.287 0.026 0.000 0.935 23 K CB -0.180 32.330 32.500 0.017 0.000 0.715 23 K HN 0.428 nan 8.250 nan 0.000 0.439 24 K N 0.383 120.801 120.400 0.031 0.000 2.097 24 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 24 K C 2.270 178.900 176.600 0.051 0.000 1.050 24 K CA 0.870 57.172 56.287 0.026 0.000 0.938 24 K CB -0.070 32.445 32.500 0.025 0.000 0.718 24 K HN 0.082 nan 8.250 nan 0.000 0.442 25 L N 1.043 122.327 121.223 0.102 0.000 2.083 25 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 25 L C 2.093 179.095 176.870 0.219 0.000 1.083 25 L CA 1.363 56.333 54.840 0.216 0.000 0.752 25 L CB -0.271 41.898 42.059 0.185 0.000 0.899 25 L HN 0.238 nan 8.230 nan 0.000 0.433 26 E N -0.289 119.981 120.200 0.117 0.000 2.204 26 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 26 E C 1.560 178.189 176.600 0.049 0.000 0.989 26 E CA 0.939 57.394 56.400 0.091 0.000 0.824 26 E CB 0.042 29.775 29.700 0.055 0.000 0.756 26 E HN 0.459 nan 8.360 nan 0.000 0.477 27 D N 0.646 121.054 120.400 0.014 0.000 2.103 27 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 27 D C 1.790 178.031 176.300 -0.099 0.000 0.978 27 D CA 1.051 55.032 54.000 -0.032 0.000 0.829 27 D CB -0.045 40.734 40.800 -0.036 0.000 0.981 27 D HN 0.009 nan 8.370 nan 0.000 0.464 28 K N -1.226 119.062 120.400 -0.187 0.000 2.155 28 K HA -0.018 4.301 4.320 -0.000 0.000 0.203 28 K C 0.027 176.204 176.600 -0.705 0.000 1.052 28 K CA 0.616 56.604 56.287 -0.498 0.000 0.948 28 K CB 0.212 32.272 32.500 -0.733 0.000 0.728 28 K HN -0.010 nan 8.250 nan 0.000 0.448 29 F N 0.000 119.950 119.950 -0.000 0.000 2.286 29 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 29 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 29 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 29 F HN 0.000 nan 8.300 nan 0.000 0.574