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 1zrw_1_A DATA FIRST_RESID 1 DATA SEQUENCE HVDKKVADKV LLLKQLRIMR LLTRL 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 V N 3.016 122.972 119.914 0.069 0.000 2.157 2 V HA -0.185 3.988 4.120 0.088 0.000 0.241 2 V C -0.341 175.767 176.094 0.024 0.000 1.349 2 V CA 0.350 62.683 62.300 0.056 0.000 1.319 2 V CB -0.206 31.633 31.823 0.027 0.000 1.421 2 V HN 0.077 8.285 8.190 0.030 0.000 0.501 3 D N 7.138 127.573 120.400 0.060 0.000 2.095 3 D HA -0.212 4.406 4.640 -0.037 0.000 0.192 3 D C -0.758 175.551 176.300 0.016 0.000 0.990 3 D CA 2.388 56.401 54.000 0.021 0.000 0.836 3 D CB 0.441 41.286 40.800 0.075 0.000 0.979 3 D HN -0.016 8.416 8.370 0.159 0.033 0.447 4 K N -3.119 117.299 120.400 0.030 0.000 2.740 4 K HA 0.020 4.349 4.320 0.015 0.000 0.279 4 K C -1.199 175.414 176.600 0.021 0.000 1.038 4 K CA -0.269 56.029 56.287 0.019 0.000 0.887 4 K CB 0.744 33.251 32.500 0.012 0.000 1.411 4 K HN -0.292 7.986 8.250 0.046 0.000 0.381 5 K N -1.531 118.878 120.400 0.016 0.000 3.069 5 K HA -0.227 4.100 4.320 0.011 0.000 0.267 5 K C -0.062 176.549 176.600 0.017 0.000 1.082 5 K CA 0.534 56.829 56.287 0.014 0.000 0.782 5 K CB -1.616 30.892 32.500 0.012 0.000 1.230 5 K HN 0.418 8.676 8.250 0.013 0.000 0.488 6 V N -6.011 113.916 119.914 0.022 0.000 2.588 6 V HA -0.143 3.994 4.120 0.027 0.000 0.329 6 V C -0.953 175.151 176.094 0.017 0.000 1.688 6 V CA 1.472 63.787 62.300 0.025 0.000 1.686 6 V CB -2.453 29.392 31.823 0.037 0.000 1.383 6 V HN -0.046 8.133 8.190 0.022 0.023 0.492 7 A N 4.244 127.071 122.820 0.012 0.000 1.602 7 A HA 0.162 4.486 4.320 0.007 0.000 0.198 7 A C 0.969 178.556 177.584 0.006 0.000 1.957 7 A CA 1.275 53.317 52.037 0.008 0.000 1.550 7 A CB 0.833 19.838 19.000 0.008 0.000 1.537 7 A HN 0.647 8.709 8.150 0.012 0.096 0.312 8 D N 1.283 121.687 120.400 0.007 0.000 2.157 8 D HA -0.417 4.226 4.640 0.004 0.000 0.191 8 D C 1.622 177.924 176.300 0.004 0.000 1.004 8 D CA 3.606 57.609 54.000 0.005 0.000 0.854 8 D CB -0.507 40.296 40.800 0.006 0.000 0.936 8 D HN -0.304 8.071 8.370 0.008 0.000 0.446 9 K N -0.535 119.867 120.400 0.004 0.000 2.089 9 K HA -0.383 3.938 4.320 0.002 0.000 0.210 9 K C 2.276 178.876 176.600 0.000 0.000 1.048 9 K CA 3.265 59.553 56.287 0.002 0.000 0.926 9 K CB -0.112 32.389 32.500 0.001 0.000 0.714 9 K HN -0.509 7.741 8.250 0.006 0.003 0.448 10 V N -0.582 119.333 119.914 0.001 0.000 2.358 10 V HA -0.423 3.696 4.120 -0.001 0.000 0.246 10 V C 2.010 178.105 176.094 0.000 0.000 1.047 10 V CA 3.834 66.134 62.300 -0.000 0.000 1.035 10 V CB -0.369 31.455 31.823 0.001 0.000 0.658 10 V HN -0.198 7.878 8.190 0.002 0.115 0.452 11 L N -0.949 120.275 121.223 0.001 0.000 1.989 11 L HA -0.365 3.975 4.340 0.001 0.000 0.211 11 L C 2.239 179.110 176.870 0.001 0.000 1.071 11 L CA 3.973 58.814 54.840 0.001 0.000 0.749 11 L CB -0.952 41.108 42.059 0.002 0.000 0.890 11 L HN -0.393 7.751 8.230 0.002 0.086 0.431 12 L N -3.355 117.868 121.223 0.001 0.000 2.083 12 L HA -0.266 4.074 4.340 0.001 0.000 0.209 12 L C 2.339 179.209 176.870 -0.000 0.000 1.083 12 L CA 3.407 58.247 54.840 0.000 0.000 0.752 12 L CB -1.160 40.900 42.059 0.001 0.000 0.899 12 L HN 0.296 8.527 8.230 0.001 0.000 0.433 13 L N -2.035 119.188 121.223 -0.001 0.000 2.027 13 L HA -0.395 3.944 4.340 -0.002 0.000 0.206 13 L C 2.025 178.895 176.870 -0.001 0.000 1.074 13 L CA 2.816 57.655 54.840 -0.002 0.000 0.745 13 L CB -0.525 41.533 42.059 -0.002 0.000 0.898 13 L HN -0.087 8.058 8.230 -0.001 0.085 0.433 14 K N -2.645 117.755 120.400 -0.001 0.000 2.021 14 K HA -0.217 4.103 4.320 -0.001 0.000 0.205 14 K C 2.644 179.244 176.600 -0.000 0.000 1.047 14 K CA 2.318 58.605 56.287 -0.001 0.000 0.943 14 K CB 0.426 32.926 32.500 -0.001 0.000 0.725 14 K HN -0.060 8.079 8.250 -0.001 0.110 0.439 15 Q N -1.052 118.748 119.800 -0.000 0.000 2.291 15 Q HA -0.275 4.065 4.340 0.000 0.000 0.205 15 Q C 2.110 178.110 176.000 -0.000 0.000 0.970 15 Q CA 1.901 57.704 55.803 0.000 0.000 0.876 15 Q CB -0.092 28.646 28.738 0.000 0.000 0.935 15 Q HN 0.279 8.439 8.270 0.000 0.110 0.455 16 L N 0.313 121.536 121.223 -0.000 0.000 2.239 16 L HA -0.525 3.849 4.340 -0.000 -0.035 0.242 16 L C 1.191 178.061 176.870 -0.000 0.000 1.130 16 L CA 3.626 58.465 54.840 -0.000 0.000 0.852 16 L CB -0.756 41.303 42.059 -0.001 0.000 0.959 16 L HN -0.035 8.066 8.230 -0.000 0.128 0.447 17 R N -2.264 118.236 120.500 -0.000 0.000 2.088 17 R HA -0.391 3.949 4.340 -0.000 0.000 0.232 17 R C 2.483 178.783 176.300 -0.000 0.000 1.136 17 R CA 3.572 59.672 56.100 -0.000 0.000 0.926 17 R CB -0.577 29.723 30.300 -0.000 0.000 0.837 17 R HN -0.164 8.113 8.270 -0.001 -0.007 0.429 18 I N -0.739 119.831 120.570 -0.000 0.000 2.236 18 I HA -0.569 3.601 4.170 0.000 0.000 0.249 18 I C 2.214 178.331 176.117 0.000 0.000 1.102 18 I CA 3.249 64.549 61.300 0.000 0.000 1.365 18 I CB -0.432 37.568 38.000 0.000 0.000 1.051 18 I HN -0.336 7.874 8.210 -0.000 0.000 0.420 19 M N 0.415 120.015 119.600 0.000 0.000 2.059 19 M HA -0.358 4.122 4.480 0.000 0.000 0.259 19 M C 1.258 177.558 176.300 0.000 0.000 1.072 19 M CA 2.904 58.204 55.300 0.000 0.000 1.117 19 M CB -0.480 32.120 32.600 0.000 0.000 1.320 19 M HN 0.451 8.519 8.290 0.000 0.222 0.408 20 R N -0.528 119.972 120.500 0.000 0.000 2.096 20 R HA -0.185 4.155 4.340 0.000 0.000 0.235 20 R C 2.702 179.002 176.300 0.000 0.000 1.127 20 R CA 2.479 58.579 56.100 0.000 0.000 0.968 20 R CB -1.300 29.000 30.300 -0.000 0.000 0.861 20 R HN 0.161 8.431 8.270 0.000 0.000 0.440 21 L N -0.513 120.710 121.223 0.000 0.000 2.027 21 L HA -0.224 4.116 4.340 0.000 0.000 0.206 21 L C 2.306 179.177 176.870 0.000 0.000 1.074 21 L CA 3.447 58.287 54.840 0.000 0.000 0.745 21 L CB -0.501 41.558 42.059 0.000 0.000 0.898 21 L HN 0.212 8.431 8.230 0.000 0.010 0.433 22 L N -1.370 119.853 121.223 0.000 0.000 1.961 22 L HA -0.191 4.149 4.340 0.000 0.000 0.210 22 L C 1.296 178.166 176.870 0.000 0.000 1.072 22 L CA 2.766 57.606 54.840 0.000 0.000 0.749 22 L CB 0.147 42.207 42.059 0.000 0.000 0.889 22 L HN 0.142 8.258 8.230 0.000 0.114 0.432 23 T N -2.676 111.878 114.554 0.000 0.000 5.471 23 T HA -0.034 4.316 4.350 0.000 0.000 0.311 23 T C 0.121 174.821 174.700 0.000 0.000 0.900 23 T CA 0.293 62.393 62.100 0.000 0.000 1.367 23 T CB 1.149 70.018 68.868 0.001 0.000 1.584 23 T HN 0.166 8.304 8.240 0.000 0.102 0.338 24 R N -3.506 116.994 120.500 0.000 0.000 3.359 24 R HA 0.180 4.630 4.340 0.000 -0.109 0.098 24 R C -1.646 174.654 176.300 0.000 0.000 0.779 24 R CA 0.505 56.606 56.100 0.000 0.000 1.967 24 R CB 2.499 32.799 30.300 0.000 0.000 1.617 24 R HN 0.019 8.289 8.270 0.000 0.000 0.469 25 L N 0.000 121.223 121.223 0.000 0.000 0.000 25 L HA 0.000 4.340 4.340 0.000 0.000 0.000 25 L CA 0.000 54.840 54.840 0.000 0.000 0.000 25 L CB 0.000 42.059 42.059 0.000 0.000 0.000 25 L HN 0.000 8.230 8.230 0.000 0.000 0.000