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 2wwb_1_J DATA FIRST_RESID 1 DATA SEQUENCE MANLRTQKRL AASVVGVGKR KVWLDPNETS EIAQANSRNA IRKLVKNGTI DATA SEQUENCE VKK 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 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 2 A N 2.371 125.169 122.820 -0.037 0.000 2.547 2 A HA 0.784 5.104 4.320 0.000 0.000 0.297 2 A C 0.223 177.791 177.584 -0.026 0.000 1.056 2 A CA 0.245 52.266 52.037 -0.028 0.000 0.688 2 A CB 1.408 20.394 19.000 -0.023 0.000 1.282 2 A HN 1.536 nan 8.150 nan 0.000 0.400 3 N N -0.441 118.246 118.700 -0.022 0.000 2.909 3 N HA -0.137 4.603 4.740 0.000 0.000 0.242 3 N C -0.123 175.374 175.510 -0.021 0.000 0.975 3 N CA 1.647 54.686 53.050 -0.019 0.000 0.921 3 N CB -1.476 37.001 38.487 -0.017 0.000 1.112 3 N HN 0.648 nan 8.380 nan 0.000 0.581 4 L N 0.698 121.905 121.223 -0.027 0.000 2.928 4 L HA 0.186 4.526 4.340 0.000 0.000 0.236 4 L C 2.058 178.912 176.870 -0.026 0.000 1.290 4 L CA -0.067 54.755 54.840 -0.030 0.000 1.099 4 L CB -0.113 41.920 42.059 -0.043 0.000 1.437 4 L HN 0.207 nan 8.230 nan 0.000 0.493 5 R N 0.140 120.628 120.500 -0.020 0.000 2.073 5 R HA -0.181 4.159 4.340 0.000 0.000 0.234 5 R C 2.113 178.406 176.300 -0.013 0.000 1.134 5 R CA 2.142 58.233 56.100 -0.015 0.000 0.952 5 R CB -0.180 30.113 30.300 -0.011 0.000 0.850 5 R HN 0.209 nan 8.270 nan 0.000 0.433 6 T N 0.064 114.611 114.554 -0.012 0.000 2.821 6 T HA -0.073 4.277 4.350 0.000 0.000 0.267 6 T C 1.796 176.490 174.700 -0.011 0.000 1.046 6 T CA 1.063 63.157 62.100 -0.010 0.000 1.139 6 T CB 0.019 68.882 68.868 -0.009 0.000 0.871 6 T HN 0.277 nan 8.240 nan 0.000 0.454 7 Q N 0.355 120.145 119.800 -0.016 0.000 2.245 7 Q HA 0.110 4.450 4.340 0.000 0.000 0.201 7 Q C 2.406 178.396 176.000 -0.017 0.000 0.955 7 Q CA 0.705 56.498 55.803 -0.018 0.000 0.870 7 Q CB -0.126 28.596 28.738 -0.026 0.000 0.945 7 Q HN 0.392 nan 8.270 nan 0.000 0.461 8 K N 0.724 121.113 120.400 -0.018 0.000 2.097 8 K HA -0.093 4.227 4.320 0.000 0.000 0.205 8 K C 2.000 178.598 176.600 -0.003 0.000 1.050 8 K CA 0.720 56.999 56.287 -0.013 0.000 0.938 8 K CB -0.061 32.430 32.500 -0.015 0.000 0.718 8 K HN 0.111 nan 8.250 nan 0.000 0.442 9 R N 0.623 121.121 120.500 -0.004 0.000 2.066 9 R HA -0.029 4.311 4.340 0.000 0.000 0.232 9 R C 2.387 178.688 176.300 0.002 0.000 1.131 9 R CA 0.975 57.075 56.100 -0.000 0.000 0.955 9 R CB -0.119 30.180 30.300 -0.002 0.000 0.851 9 R HN 0.078 nan 8.270 nan 0.000 0.432 10 L N -0.090 121.133 121.223 0.000 0.000 2.095 10 L HA 0.001 4.341 4.340 0.000 0.000 0.204 10 L C 2.653 179.526 176.870 0.006 0.000 1.080 10 L CA 1.028 55.869 54.840 0.002 0.000 0.759 10 L CB -0.383 41.675 42.059 -0.001 0.000 0.914 10 L HN 0.277 nan 8.230 nan 0.000 0.439 11 A N 0.025 122.848 122.820 0.006 0.000 1.930 11 A HA -0.111 4.209 4.320 0.000 0.000 0.217 11 A C 2.496 180.091 177.584 0.020 0.000 1.175 11 A CA 1.548 53.593 52.037 0.013 0.000 0.627 11 A CB -0.601 18.406 19.000 0.012 0.000 0.815 11 A HN 0.376 nan 8.150 nan 0.000 0.443 12 A N -0.890 121.940 122.820 0.017 0.000 1.930 12 A HA -0.075 4.245 4.320 0.000 0.000 0.217 12 A C 2.451 180.045 177.584 0.016 0.000 1.175 12 A CA 2.025 54.074 52.037 0.020 0.000 0.627 12 A CB -0.851 18.159 19.000 0.017 0.000 0.815 12 A HN 0.521 nan 8.150 nan 0.000 0.443 13 S N -0.997 114.711 115.700 0.012 0.000 2.383 13 S HA -0.106 4.364 4.470 0.000 0.000 0.227 13 S C 1.865 176.471 174.600 0.011 0.000 1.026 13 S CA 1.487 59.693 58.200 0.010 0.000 0.981 13 S CB -0.358 62.847 63.200 0.007 0.000 0.818 13 S HN 0.370 nan 8.310 nan 0.000 0.472 14 V N 1.838 121.760 119.914 0.013 0.000 2.871 14 V HA 0.031 4.151 4.120 0.000 0.000 0.256 14 V C 1.857 177.961 176.094 0.016 0.000 1.082 14 V CA 1.556 63.864 62.300 0.013 0.000 1.105 14 V CB 0.414 32.245 31.823 0.013 0.000 0.713 14 V HN 0.622 nan 8.190 nan 0.000 0.473 15 V N -1.780 118.146 119.914 0.019 0.000 3.542 15 V HA 0.553 4.673 4.120 0.000 0.000 0.296 15 V C 1.196 177.301 176.094 0.018 0.000 1.364 15 V CA 0.366 62.679 62.300 0.021 0.000 1.118 15 V CB -0.664 31.177 31.823 0.030 0.000 0.972 15 V HN 0.745 nan 8.190 nan 0.000 0.430 16 G N 0.181 108.990 108.800 0.015 0.000 2.370 16 G HA2 -0.120 3.840 3.960 0.000 0.000 0.293 16 G HA3 -0.120 3.840 3.960 0.000 0.000 0.293 16 G C -0.381 174.527 174.900 0.014 0.000 0.992 16 G CA 0.741 45.849 45.100 0.013 0.000 1.247 16 G HN 1.225 nan 8.290 nan 0.000 0.505 17 V N -0.264 119.660 119.914 0.016 0.000 3.181 17 V HA 0.855 4.975 4.120 0.000 0.000 0.308 17 V C 1.305 177.408 176.094 0.016 0.000 1.214 17 V CA 0.365 62.675 62.300 0.018 0.000 1.053 17 V CB 1.955 33.792 31.823 0.024 0.000 1.069 17 V HN 0.859 nan 8.190 nan 0.000 0.441 18 G N 0.444 109.254 108.800 0.016 0.000 2.920 18 G HA2 0.109 4.069 3.960 0.000 0.000 0.208 18 G HA3 0.109 4.069 3.960 0.000 0.000 0.208 18 G C 0.701 175.610 174.900 0.015 0.000 1.159 18 G CA 0.824 45.932 45.100 0.014 0.000 0.784 18 G HN 0.975 nan 8.290 nan 0.000 0.535 19 K N -2.481 117.931 120.400 0.020 0.000 3.606 19 K HA -0.186 4.134 4.320 0.000 0.000 0.255 19 K C 1.682 178.297 176.600 0.026 0.000 1.053 19 K CA 0.982 57.282 56.287 0.021 0.000 1.054 19 K CB -0.880 31.628 32.500 0.013 0.000 1.288 19 K HN 0.233 nan 8.250 nan 0.000 0.553 20 R N 2.186 122.703 120.500 0.027 0.000 2.073 20 R HA 0.103 4.443 4.340 0.000 0.000 0.229 20 R C 1.615 177.945 176.300 0.050 0.000 1.120 20 R CA 1.981 58.100 56.100 0.033 0.000 0.967 20 R CB 0.042 30.358 30.300 0.027 0.000 0.862 20 R HN 0.261 nan 8.270 nan 0.000 0.436 21 K N -0.465 119.965 120.400 0.049 0.000 2.057 21 K HA 0.004 4.324 4.320 0.000 0.000 0.206 21 K C 0.436 177.092 176.600 0.094 0.000 1.050 21 K CA 0.908 57.231 56.287 0.060 0.000 0.935 21 K CB -0.269 32.256 32.500 0.042 0.000 0.715 21 K HN 0.032 nan 8.250 nan 0.000 0.439 22 V N 1.065 121.032 119.914 0.089 0.000 2.763 22 V HA -0.052 4.068 4.120 0.000 0.000 0.306 22 V C -0.945 175.259 176.094 0.184 0.000 1.059 22 V CA 0.166 62.537 62.300 0.119 0.000 1.138 22 V CB 0.355 32.224 31.823 0.076 0.000 0.940 22 V HN 0.313 nan 8.190 nan 0.000 0.489 23 W N 6.591 127.891 121.300 -0.000 0.000 2.819 23 W HA 0.695 5.355 4.660 -0.000 0.000 0.337 23 W C -1.786 174.733 176.519 -0.000 0.000 1.077 23 W CA -0.924 56.421 57.345 -0.000 0.000 1.226 23 W CB 1.563 31.023 29.460 -0.000 0.000 1.419 23 W HN 0.467 nan 8.180 nan 0.000 0.502 24 L N 4.655 125.486 121.223 -0.653 0.000 2.408 24 L HA 0.274 4.614 4.340 0.000 0.000 0.268 24 L C -0.340 175.703 176.870 -1.379 0.000 0.986 24 L CA -0.594 53.836 54.840 -0.685 0.000 0.820 24 L CB 1.716 43.556 42.059 -0.366 0.000 1.303 24 L HN 0.399 nan 8.230 nan 0.000 0.411 25 D N 3.300 123.037 120.400 -1.106 0.000 2.424 25 D HA 0.167 4.807 4.640 0.000 0.000 0.244 25 D C -1.691 174.344 176.300 -0.441 0.000 1.134 25 D CA -0.908 52.584 54.000 -0.847 0.000 0.881 25 D CB 1.393 42.053 40.800 -0.234 0.000 1.191 25 D HN 0.277 nan 8.370 nan 0.000 0.445 26 P HA -0.031 nan 4.420 nan 0.000 0.218 26 P C 0.750 178.000 177.300 -0.084 0.000 1.152 26 P CA 0.783 63.797 63.100 -0.144 0.000 0.826 26 P CB 0.204 31.866 31.700 -0.063 0.000 0.790 27 N N -0.223 118.449 118.700 -0.046 0.000 2.207 27 N HA -0.099 4.641 4.740 0.000 0.000 0.182 27 N C 1.093 176.587 175.510 -0.028 0.000 1.020 27 N CA 0.972 54.011 53.050 -0.019 0.000 0.858 27 N CB -0.165 38.329 38.487 0.012 0.000 0.991 27 N HN 0.028 nan 8.380 nan 0.000 0.427 28 E N -0.675 119.502 120.200 -0.038 0.000 2.370 28 E HA 0.008 4.358 4.350 0.000 0.000 0.194 28 E C 0.552 177.118 176.600 -0.057 0.000 1.057 28 E CA -0.148 56.232 56.400 -0.033 0.000 1.011 28 E CB 0.293 29.984 29.700 -0.014 0.000 1.132 28 E HN 0.284 nan 8.360 nan 0.000 0.450 29 T N -0.316 114.193 114.554 -0.076 0.000 2.803 29 T HA -0.147 4.203 4.350 0.000 0.000 0.269 29 T C 1.973 176.636 174.700 -0.061 0.000 1.052 29 T CA 1.753 63.799 62.100 -0.089 0.000 1.136 29 T CB 0.059 68.869 68.868 -0.097 0.000 0.864 29 T HN 0.104 nan 8.240 nan 0.000 0.467 30 S N 0.911 116.585 115.700 -0.044 0.000 2.383 30 S HA -0.061 4.409 4.470 0.000 0.000 0.227 30 S C 1.971 176.555 174.600 -0.027 0.000 1.026 30 S CA 0.942 59.123 58.200 -0.032 0.000 0.981 30 S CB -0.204 62.983 63.200 -0.023 0.000 0.818 30 S HN 0.585 nan 8.310 nan 0.000 0.472 31 E N 1.197 121.382 120.200 -0.026 0.000 2.158 31 E HA 0.073 4.423 4.350 0.000 0.000 0.191 31 E C 1.949 178.537 176.600 -0.021 0.000 0.982 31 E CA 0.453 56.842 56.400 -0.019 0.000 0.823 31 E CB -0.386 29.307 29.700 -0.012 0.000 0.766 31 E HN 0.532 nan 8.360 nan 0.000 0.468 32 I N 1.299 121.849 120.570 -0.034 0.000 2.315 32 I HA -0.194 3.976 4.170 0.000 0.000 0.248 32 I C 2.390 178.487 176.117 -0.033 0.000 1.117 32 I CA 1.034 62.311 61.300 -0.038 0.000 1.404 32 I CB -0.324 37.637 38.000 -0.065 0.000 1.071 32 I HN -0.020 nan 8.210 nan 0.000 0.419 33 A N -0.086 122.713 122.820 -0.035 0.000 2.015 33 A HA -0.193 4.127 4.320 0.000 0.000 0.219 33 A C 1.942 179.514 177.584 -0.020 0.000 1.163 33 A CA 1.039 53.058 52.037 -0.029 0.000 0.646 33 A CB -0.371 18.611 19.000 -0.030 0.000 0.806 33 A HN 0.368 nan 8.150 nan 0.000 0.448 34 Q N -0.084 119.706 119.800 -0.017 0.000 2.938 34 Q HA 0.574 4.914 4.340 0.000 0.000 0.343 34 Q C 0.442 176.436 176.000 -0.010 0.000 1.185 34 Q CA 0.399 56.195 55.803 -0.012 0.000 0.939 34 Q CB -0.510 28.222 28.738 -0.010 0.000 1.480 34 Q HN 0.492 nan 8.270 nan 0.000 0.442 35 A N 0.899 123.713 122.820 -0.010 0.000 2.417 35 A HA 0.288 4.608 4.320 0.000 0.000 0.224 35 A C 0.645 178.225 177.584 -0.006 0.000 2.273 35 A CA 0.643 52.676 52.037 -0.007 0.000 1.018 35 A CB 0.055 19.050 19.000 -0.008 0.000 1.400 35 A HN 0.596 nan 8.150 nan 0.000 0.580 36 N N -2.221 116.475 118.700 -0.006 0.000 2.951 36 N HA -0.152 4.588 4.740 0.000 0.000 0.218 36 N C 0.256 175.764 175.510 -0.003 0.000 0.858 36 N CA 1.234 54.281 53.050 -0.005 0.000 1.050 36 N CB -1.010 37.473 38.487 -0.005 0.000 1.012 36 N HN 0.517 nan 8.380 nan 0.000 0.611 37 S N -1.028 114.671 115.700 -0.002 0.000 2.568 37 S HA 0.516 4.986 4.470 0.000 0.000 0.302 37 S C 0.758 175.359 174.600 0.002 0.000 1.082 37 S CA -0.755 57.445 58.200 0.000 0.000 1.009 37 S CB 1.691 64.891 63.200 0.000 0.000 1.069 37 S HN 0.233 nan 8.310 nan 0.000 0.500 38 R N 1.795 122.296 120.500 0.002 0.000 2.153 38 R HA 0.054 4.394 4.340 0.000 0.000 0.218 38 R C 1.186 177.489 176.300 0.005 0.000 1.072 38 R CA 0.990 57.093 56.100 0.004 0.000 0.990 38 R CB -0.199 30.103 30.300 0.004 0.000 0.889 38 R HN 0.549 nan 8.270 nan 0.000 0.452 39 N N 0.111 118.813 118.700 0.005 0.000 2.424 39 N HA 0.036 4.776 4.740 0.000 0.000 0.178 39 N C 1.292 176.805 175.510 0.006 0.000 1.060 39 N CA 0.567 53.621 53.050 0.005 0.000 0.901 39 N CB 0.309 38.799 38.487 0.004 0.000 0.979 39 N HN 0.163 nan 8.380 nan 0.000 0.451 40 A N 0.745 123.568 122.820 0.005 0.000 1.929 40 A HA -0.034 4.286 4.320 0.000 0.000 0.216 40 A C 1.983 179.571 177.584 0.006 0.000 1.176 40 A CA 0.939 52.979 52.037 0.004 0.000 0.628 40 A CB -0.738 18.263 19.000 0.002 0.000 0.816 40 A HN 0.467 nan 8.150 nan 0.000 0.444 41 I N -3.195 117.379 120.570 0.007 0.000 2.676 41 I HA -0.094 4.077 4.170 0.000 0.000 0.259 41 I C 2.191 178.317 176.117 0.016 0.000 1.194 41 I CA 1.028 62.334 61.300 0.010 0.000 1.473 41 I CB -0.433 37.573 38.000 0.009 0.000 1.096 41 I HN 0.123 nan 8.210 nan 0.000 0.443 42 R N 1.795 122.304 120.500 0.014 0.000 2.092 42 R HA -0.137 4.203 4.340 0.000 0.000 0.231 42 R C 2.387 178.697 176.300 0.017 0.000 1.119 42 R CA 1.672 57.781 56.100 0.015 0.000 0.970 42 R CB -0.292 30.015 30.300 0.012 0.000 0.864 42 R HN 0.423 nan 8.270 nan 0.000 0.440 43 K N 1.190 121.598 120.400 0.015 0.000 2.057 43 K HA -0.113 4.207 4.320 0.000 0.000 0.207 43 K C 1.934 178.546 176.600 0.021 0.000 1.049 43 K CA 1.139 57.435 56.287 0.015 0.000 0.931 43 K CB -0.036 32.471 32.500 0.012 0.000 0.714 43 K HN 0.097 nan 8.250 nan 0.000 0.440 44 L N 0.572 121.809 121.223 0.022 0.000 2.093 44 L HA -0.151 4.189 4.340 0.000 0.000 0.208 44 L C 2.325 179.223 176.870 0.046 0.000 1.085 44 L CA 0.628 55.486 54.840 0.030 0.000 0.755 44 L CB -0.287 41.786 42.059 0.023 0.000 0.904 44 L HN 0.036 nan 8.230 nan 0.000 0.435 45 V N -0.100 119.839 119.914 0.042 0.000 2.358 45 V HA -0.259 3.861 4.120 0.000 0.000 0.246 45 V C 2.554 178.673 176.094 0.042 0.000 1.047 45 V CA 1.733 64.062 62.300 0.049 0.000 1.035 45 V CB -0.409 31.438 31.823 0.039 0.000 0.658 45 V HN 0.343 nan 8.190 nan 0.000 0.452 46 K N 0.874 121.293 120.400 0.031 0.000 2.097 46 K HA -0.123 4.197 4.320 0.000 0.000 0.205 46 K C 1.790 178.407 176.600 0.028 0.000 1.050 46 K CA 1.617 57.919 56.287 0.025 0.000 0.938 46 K CB -0.521 31.990 32.500 0.018 0.000 0.718 46 K HN 0.475 nan 8.250 nan 0.000 0.442 47 N N -0.993 117.727 118.700 0.034 0.000 2.166 47 N HA -0.056 4.684 4.740 0.000 0.000 0.186 47 N C 0.777 176.318 175.510 0.051 0.000 1.019 47 N CA 1.855 54.928 53.050 0.039 0.000 0.856 47 N CB 0.084 38.596 38.487 0.041 0.000 0.993 47 N HN 0.419 nan 8.380 nan 0.000 0.426 48 G N -2.274 106.566 108.800 0.068 0.000 2.148 48 G HA2 -0.227 3.733 3.960 0.000 0.000 0.203 48 G HA3 -0.227 3.733 3.960 0.000 0.000 0.203 48 G C 0.897 175.901 174.900 0.173 0.000 0.993 48 G CA 0.583 45.736 45.100 0.089 0.000 0.661 48 G HN 0.330 nan 8.290 nan 0.000 0.518 49 T N 0.301 114.950 114.554 0.158 0.000 2.985 49 T HA 0.304 4.654 4.350 0.000 0.000 0.266 49 T C 1.095 175.925 174.700 0.216 0.000 1.076 49 T CA 1.053 63.261 62.100 0.180 0.000 1.135 49 T CB 0.311 69.225 68.868 0.076 0.000 0.890 49 T HN 0.478 nan 8.240 nan 0.000 0.480 50 I N 2.285 122.972 120.570 0.195 0.000 2.436 50 I HA 0.503 4.673 4.170 0.000 0.000 0.289 50 I C -0.318 175.940 176.117 0.235 0.000 1.010 50 I CA -1.093 60.332 61.300 0.209 0.000 1.098 50 I CB 1.995 40.055 38.000 0.100 0.000 1.266 50 I HN -0.069 nan 8.210 nan 0.000 0.434 51 V N 2.961 123.072 119.914 0.329 0.000 3.145 51 V HA 0.691 4.811 4.120 0.000 0.000 0.311 51 V C -0.950 175.232 176.094 0.147 0.000 1.238 51 V CA -0.837 61.561 62.300 0.163 0.000 1.066 51 V CB 2.190 34.020 31.823 0.011 0.000 1.144 51 V HN 0.786 nan 8.190 nan 0.000 0.465 52 K N 1.051 121.486 120.400 0.059 0.000 2.507 52 K HA 0.555 4.875 4.320 0.000 0.000 0.251 52 K C -0.966 175.641 176.600 0.012 0.000 0.943 52 K CA -0.736 55.581 56.287 0.049 0.000 0.794 52 K CB 2.033 34.553 32.500 0.033 0.000 1.188 52 K HN 0.823 nan 8.250 nan 0.000 0.428 53 K N 0.000 120.414 120.400 0.023 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 53 K CB 0.000 32.504 32.500 0.006 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000