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 1zvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALNTLVKQLS SNFGAISSVL NDILSRLDKV EAEV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 L N 1.365 122.592 121.223 0.006 0.000 2.017 2 L HA -0.117 4.226 4.340 0.005 0.000 0.208 2 L C 2.111 178.987 176.870 0.011 0.000 1.073 2 L CA 2.971 57.817 54.840 0.009 0.000 0.745 2 L CB -0.526 41.539 42.059 0.010 0.000 0.894 2 L HN 0.923 nan 8.230 nan 0.000 0.432 3 N N -1.441 117.265 118.700 0.010 0.000 2.104 3 N HA -0.218 4.525 4.740 0.005 0.000 0.190 3 N C 1.505 177.022 175.510 0.011 0.000 1.024 3 N CA 2.076 55.132 53.050 0.011 0.000 0.853 3 N CB -0.116 38.377 38.487 0.009 0.000 1.008 3 N HN 0.452 nan 8.380 nan 0.000 0.424 4 T N 1.881 116.439 114.554 0.007 0.000 2.684 4 T HA -0.136 4.217 4.350 0.005 0.000 0.267 4 T C 1.933 176.635 174.700 0.005 0.000 1.036 4 T CA 1.071 63.174 62.100 0.005 0.000 1.148 4 T CB -0.366 68.502 68.868 0.001 0.000 0.863 4 T HN 0.185 nan 8.240 nan 0.000 0.436 5 L N 1.428 122.655 121.223 0.006 0.000 2.012 5 L HA -0.053 4.290 4.340 0.005 0.000 0.210 5 L C 2.435 179.315 176.870 0.017 0.000 1.073 5 L CA 1.570 56.414 54.840 0.007 0.000 0.748 5 L CB -0.850 41.214 42.059 0.009 0.000 0.891 5 L HN 0.083 nan 8.230 nan 0.000 0.431 6 V N -0.265 119.664 119.914 0.025 0.000 2.343 6 V HA -0.310 3.813 4.120 0.005 0.000 0.247 6 V C 2.603 178.722 176.094 0.041 0.000 1.051 6 V CA 2.128 64.453 62.300 0.041 0.000 1.036 6 V CB -0.692 31.153 31.823 0.036 0.000 0.654 6 V HN 0.477 nan 8.190 nan 0.000 0.451 7 K N -0.478 119.938 120.400 0.025 0.000 2.097 7 K HA -0.194 4.129 4.320 0.005 0.000 0.205 7 K C 2.294 178.902 176.600 0.014 0.000 1.050 7 K CA 1.425 57.725 56.287 0.022 0.000 0.938 7 K CB -0.193 32.315 32.500 0.013 0.000 0.718 7 K HN 0.527 nan 8.250 nan 0.000 0.442 8 Q N 0.635 120.435 119.800 0.000 0.000 2.084 8 Q HA -0.111 4.232 4.340 0.005 0.000 0.202 8 Q C 2.162 178.135 176.000 -0.046 0.000 0.978 8 Q CA 1.187 56.976 55.803 -0.024 0.000 0.844 8 Q CB -0.083 28.637 28.738 -0.031 0.000 0.898 8 Q HN 0.271 nan 8.270 nan 0.000 0.426 9 L N 0.007 121.217 121.223 -0.020 0.000 2.046 9 L HA -0.196 4.147 4.340 0.005 0.000 0.208 9 L C 2.450 179.359 176.870 0.065 0.000 1.077 9 L CA 1.014 55.832 54.840 -0.037 0.000 0.747 9 L CB -0.373 41.753 42.059 0.111 0.000 0.896 9 L HN 0.135 nan 8.230 nan 0.000 0.432 10 S N -0.854 114.923 115.700 0.128 0.000 2.383 10 S HA -0.230 4.243 4.470 0.005 0.000 0.229 10 S C 2.188 176.847 174.600 0.099 0.000 1.030 10 S CA 1.664 59.959 58.200 0.157 0.000 1.002 10 S CB -0.303 62.955 63.200 0.095 0.000 0.829 10 S HN 0.457 nan 8.310 nan 0.000 0.467 11 S N 1.937 117.655 115.700 0.031 0.000 2.368 11 S HA -0.124 4.349 4.470 0.005 0.000 0.224 11 S C 1.782 176.368 174.600 -0.024 0.000 1.029 11 S CA 1.157 59.360 58.200 0.006 0.000 0.988 11 S CB -0.481 62.712 63.200 -0.010 0.000 0.838 11 S HN 0.422 nan 8.310 nan 0.000 0.462 12 N N 0.935 119.573 118.700 -0.103 0.000 2.069 12 N HA -0.028 4.715 4.740 0.005 0.000 0.191 12 N C 1.358 176.765 175.510 -0.170 0.000 1.031 12 N CA 1.475 54.403 53.050 -0.204 0.000 0.852 12 N CB -0.813 37.434 38.487 -0.400 0.000 1.018 12 N HN 0.425 nan 8.380 nan 0.000 0.423 13 F N 0.792 120.742 119.950 -0.000 0.000 2.234 13 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 13 F C 2.486 178.286 175.800 -0.000 0.000 1.087 13 F CA 0.896 58.896 58.000 -0.000 0.000 1.340 13 F CB -1.050 37.950 39.000 -0.000 0.000 1.031 13 F HN 0.079 nan 8.300 nan 0.000 0.500 14 G N -0.478 108.422 108.800 0.167 0.000 2.422 14 G HA2 -0.178 3.785 3.960 0.005 0.000 0.218 14 G HA3 -0.178 3.785 3.960 0.005 0.000 0.218 14 G C 1.900 176.838 174.900 0.062 0.000 1.146 14 G CA 0.880 46.037 45.100 0.096 0.000 0.769 14 G HN 0.449 nan 8.290 nan 0.000 0.547 15 A N 0.630 123.474 122.820 0.039 0.000 1.897 15 A HA 0.154 4.476 4.320 0.005 0.000 0.215 15 A C 2.380 179.981 177.584 0.027 0.000 1.181 15 A CA 1.067 53.114 52.037 0.018 0.000 0.620 15 A CB -0.308 18.687 19.000 -0.007 0.000 0.821 15 A HN 0.344 nan 8.150 nan 0.000 0.443 16 I N -0.484 120.111 120.570 0.040 0.000 2.208 16 I HA -0.239 3.934 4.170 0.005 0.000 0.245 16 I C 2.844 179.000 176.117 0.066 0.000 1.097 16 I CA 1.544 62.878 61.300 0.057 0.000 1.363 16 I CB -0.198 37.859 38.000 0.095 0.000 1.051 16 I HN 0.410 nan 8.210 nan 0.000 0.413 17 S N -0.280 115.469 115.700 0.081 0.000 2.368 17 S HA -0.236 4.237 4.470 0.005 0.000 0.225 17 S C 2.287 176.909 174.600 0.037 0.000 1.030 17 S CA 2.029 60.264 58.200 0.058 0.000 0.999 17 S CB -0.324 62.910 63.200 0.058 0.000 0.844 17 S HN 0.452 nan 8.310 nan 0.000 0.459 18 S N 0.029 115.749 115.700 0.034 0.000 2.359 18 S HA -0.089 4.384 4.470 0.005 0.000 0.224 18 S C 1.838 176.449 174.600 0.019 0.000 1.035 18 S CA 1.675 59.888 58.200 0.023 0.000 1.018 18 S CB -0.610 62.601 63.200 0.019 0.000 0.876 18 S HN 0.426 nan 8.310 nan 0.000 0.448 19 V N 2.068 121.993 119.914 0.020 0.000 2.358 19 V HA -0.126 3.997 4.120 0.005 0.000 0.246 19 V C 2.375 178.479 176.094 0.016 0.000 1.047 19 V CA 1.728 64.037 62.300 0.015 0.000 1.035 19 V CB -0.699 31.132 31.823 0.013 0.000 0.658 19 V HN 0.459 nan 8.190 nan 0.000 0.452 20 L N 0.003 121.239 121.223 0.022 0.000 2.046 20 L HA -0.216 4.127 4.340 0.005 0.000 0.208 20 L C 2.281 179.160 176.870 0.016 0.000 1.077 20 L CA 2.039 56.891 54.840 0.021 0.000 0.747 20 L CB -0.781 41.294 42.059 0.027 0.000 0.896 20 L HN 0.446 nan 8.230 nan 0.000 0.432 21 N N -0.354 118.355 118.700 0.016 0.000 2.188 21 N HA -0.225 4.518 4.740 0.005 0.000 0.184 21 N C 1.451 176.967 175.510 0.010 0.000 1.018 21 N CA 1.273 54.330 53.050 0.012 0.000 0.858 21 N CB -0.044 38.450 38.487 0.012 0.000 0.989 21 N HN 0.329 nan 8.380 nan 0.000 0.426 22 D N 1.052 121.458 120.400 0.010 0.000 2.097 22 D HA -0.072 4.571 4.640 0.005 0.000 0.195 22 D C 1.888 178.192 176.300 0.007 0.000 0.989 22 D CA 0.872 54.877 54.000 0.008 0.000 0.827 22 D CB 0.014 40.819 40.800 0.007 0.000 0.966 22 D HN 0.169 nan 8.370 nan 0.000 0.456 23 I N 0.047 120.622 120.570 0.008 0.000 2.163 23 I HA -0.265 3.908 4.170 0.005 0.000 0.243 23 I C 2.382 178.504 176.117 0.007 0.000 1.085 23 I CA 0.797 62.101 61.300 0.007 0.000 1.347 23 I CB -0.235 37.770 38.000 0.009 0.000 1.044 23 I HN 0.156 nan 8.210 nan 0.000 0.408 24 L N -0.282 120.946 121.223 0.008 0.000 2.046 24 L HA -0.211 4.132 4.340 0.005 0.000 0.208 24 L C 2.663 179.536 176.870 0.005 0.000 1.077 24 L CA 1.256 56.100 54.840 0.006 0.000 0.747 24 L CB -0.491 41.572 42.059 0.007 0.000 0.896 24 L HN 0.177 nan 8.230 nan 0.000 0.432 25 S N -0.523 115.181 115.700 0.005 0.000 2.368 25 S HA -0.141 4.332 4.470 0.005 0.000 0.224 25 S C 2.043 176.645 174.600 0.004 0.000 1.029 25 S CA 1.109 59.311 58.200 0.004 0.000 0.988 25 S CB -0.168 63.034 63.200 0.005 0.000 0.838 25 S HN 0.353 nan 8.310 nan 0.000 0.462 26 R N 0.392 120.894 120.500 0.004 0.000 2.092 26 R HA 0.030 4.373 4.340 0.005 0.000 0.231 26 R C 2.268 178.571 176.300 0.003 0.000 1.119 26 R CA 0.913 57.015 56.100 0.004 0.000 0.970 26 R CB -0.418 29.884 30.300 0.004 0.000 0.864 26 R HN 0.260 nan 8.270 nan 0.000 0.440 27 L N 1.207 122.433 121.223 0.004 0.000 2.109 27 L HA -0.111 4.232 4.340 0.005 0.000 0.207 27 L C 1.245 178.116 176.870 0.003 0.000 1.086 27 L CA 1.881 56.723 54.840 0.003 0.000 0.760 27 L CB -0.379 41.682 42.059 0.004 0.000 0.910 27 L HN 0.029 nan 8.230 nan 0.000 0.437 28 D N 0.049 120.450 120.400 0.003 0.000 2.116 28 D HA -0.214 4.428 4.640 0.005 0.000 0.193 28 D C 2.136 178.438 176.300 0.002 0.000 0.998 28 D CA 1.494 55.495 54.000 0.003 0.000 0.836 28 D CB -0.029 40.772 40.800 0.003 0.000 0.951 28 D HN 0.404 nan 8.370 nan 0.000 0.449 29 K N 0.241 120.643 120.400 0.002 0.000 2.057 29 K HA -0.061 4.262 4.320 0.005 0.000 0.206 29 K C 2.225 178.826 176.600 0.002 0.000 1.050 29 K CA 0.540 56.828 56.287 0.002 0.000 0.935 29 K CB -0.105 32.397 32.500 0.002 0.000 0.715 29 K HN -0.005 nan 8.250 nan 0.000 0.439 30 V N 1.898 121.813 119.914 0.002 0.000 2.343 30 V HA -0.237 3.886 4.120 0.005 0.000 0.247 30 V C 1.962 178.057 176.094 0.002 0.000 1.051 30 V CA 1.766 64.067 62.300 0.002 0.000 1.036 30 V CB -0.410 31.414 31.823 0.002 0.000 0.654 30 V HN 0.335 nan 8.190 nan 0.000 0.451 31 E N 0.206 120.407 120.200 0.002 0.000 2.160 31 E HA -0.198 4.155 4.350 0.005 0.000 0.195 31 E C 2.183 178.784 176.600 0.002 0.000 0.991 31 E CA 1.274 57.675 56.400 0.002 0.000 0.810 31 E CB -0.292 29.409 29.700 0.002 0.000 0.742 31 E HN 0.611 nan 8.360 nan 0.000 0.466 32 A N 0.716 123.537 122.820 0.002 0.000 2.168 32 A HA -0.133 4.190 4.320 0.005 0.000 0.215 32 A C 1.602 179.187 177.584 0.001 0.000 1.152 32 A CA 0.912 52.950 52.037 0.001 0.000 0.716 32 A CB -0.058 18.943 19.000 0.001 0.000 0.794 32 A HN 0.121 nan 8.150 nan 0.000 0.465 33 E N -1.045 119.155 120.200 0.001 0.000 2.460 33 E HA 0.171 4.524 4.350 0.005 0.000 0.200 33 E C 0.188 176.789 176.600 0.001 0.000 1.011 33 E CA -0.288 56.113 56.400 0.001 0.000 0.912 33 E CB 0.458 30.159 29.700 0.001 0.000 0.953 33 E HN 0.357 nan 8.360 nan 0.000 0.494 34 V N 0.000 119.915 119.914 0.001 0.000 2.409 34 V HA 0.000 4.123 4.120 0.005 0.000 0.244 34 V CA 0.000 62.301 62.300 0.001 0.000 1.235 34 V CB 0.000 31.824 31.823 0.001 0.000 1.184 34 V HN 0.000 nan 8.190 nan 0.000 0.556