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 3ck4_1_D DATA FIRST_RESID 2 DATA SEQUENCE KVKQLVDKVE ELLSKNYHLV NEVARLVKLV GER 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 -0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 2 K CB 0.000 32.500 32.500 0.000 0.000 1.064 3 V N 2.410 122.323 119.914 -0.001 0.000 2.287 3 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 3 V C 2.146 178.240 176.094 -0.001 0.000 1.053 3 V CA 2.108 64.408 62.300 -0.001 0.000 1.027 3 V CB -0.367 31.456 31.823 -0.001 0.000 0.646 3 V HN 0.266 nan 8.190 nan 0.000 0.447 4 K N -0.494 119.905 120.400 -0.002 0.000 2.063 4 K HA -0.247 4.072 4.320 -0.000 0.000 0.208 4 K C 2.345 178.944 176.600 -0.002 0.000 1.048 4 K CA 1.801 58.087 56.287 -0.002 0.000 0.928 4 K CB -0.184 32.315 32.500 -0.002 0.000 0.713 4 K HN 0.582 nan 8.250 nan 0.000 0.442 5 Q N 0.464 120.264 119.800 -0.001 0.000 2.061 5 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 5 Q C 2.189 178.189 176.000 -0.000 0.000 0.984 5 Q CA 1.478 57.280 55.803 -0.000 0.000 0.846 5 Q CB -0.172 28.566 28.738 -0.000 0.000 0.902 5 Q HN 0.268 nan 8.270 nan 0.000 0.421 6 L N -0.115 121.109 121.223 0.000 0.000 2.083 6 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 6 L C 2.348 179.218 176.870 0.000 0.000 1.083 6 L CA 0.644 55.485 54.840 0.001 0.000 0.752 6 L CB -0.437 41.622 42.059 0.001 0.000 0.899 6 L HN 0.103 nan 8.230 nan 0.000 0.433 7 V N -0.171 119.742 119.914 -0.001 0.000 2.332 7 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 7 V C 2.111 178.204 176.094 -0.003 0.000 1.055 7 V CA 1.980 64.279 62.300 -0.002 0.000 1.038 7 V CB -0.550 31.271 31.823 -0.004 0.000 0.651 7 V HN 0.441 nan 8.190 nan 0.000 0.450 8 D N -0.159 120.240 120.400 -0.002 0.000 2.123 8 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 8 D C 2.162 178.462 176.300 0.000 0.000 0.992 8 D CA 1.430 55.429 54.000 -0.002 0.000 0.833 8 D CB -0.228 40.571 40.800 -0.002 0.000 0.954 8 D HN 0.337 nan 8.370 nan 0.000 0.455 9 K N 0.765 121.166 120.400 0.002 0.000 2.057 9 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 9 K C 1.897 178.501 176.600 0.006 0.000 1.050 9 K CA 0.672 56.961 56.287 0.004 0.000 0.935 9 K CB -0.488 32.014 32.500 0.004 0.000 0.715 9 K HN -0.049 nan 8.250 nan 0.000 0.439 10 V N 1.676 121.593 119.914 0.004 0.000 2.287 10 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 10 V C 2.081 178.178 176.094 0.005 0.000 1.053 10 V CA 2.311 64.614 62.300 0.005 0.000 1.027 10 V CB -0.502 31.322 31.823 0.002 0.000 0.646 10 V HN 0.434 nan 8.190 nan 0.000 0.447 11 E N -0.242 119.958 120.200 0.000 0.000 2.077 11 E HA -0.281 4.068 4.350 -0.000 0.000 0.193 11 E C 2.259 178.862 176.600 0.004 0.000 0.989 11 E CA 1.431 57.829 56.400 -0.004 0.000 0.800 11 E CB -0.167 29.526 29.700 -0.010 0.000 0.746 11 E HN 0.762 nan 8.360 nan 0.000 0.452 12 E N 1.299 121.503 120.200 0.007 0.000 2.051 12 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 12 E C 2.227 178.842 176.600 0.025 0.000 0.991 12 E CA 0.684 57.092 56.400 0.014 0.000 0.799 12 E CB -0.055 29.651 29.700 0.010 0.000 0.748 12 E HN 0.208 nan 8.360 nan 0.000 0.449 13 L N 0.446 121.683 121.223 0.024 0.000 2.042 13 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 13 L C 2.726 179.624 176.870 0.046 0.000 1.076 13 L CA 0.622 55.482 54.840 0.032 0.000 0.749 13 L CB -0.359 41.715 42.059 0.025 0.000 0.893 13 L HN 0.286 nan 8.230 nan 0.000 0.432 14 L N -0.736 120.510 121.223 0.038 0.000 2.046 14 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 14 L C 2.625 179.547 176.870 0.088 0.000 1.077 14 L CA 1.703 56.573 54.840 0.049 0.000 0.747 14 L CB -0.448 41.620 42.059 0.016 0.000 0.896 14 L HN 0.100 nan 8.230 nan 0.000 0.432 15 S N -0.675 115.068 115.700 0.071 0.000 2.368 15 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 15 S C 1.896 176.600 174.600 0.172 0.000 1.030 15 S CA 1.371 59.641 58.200 0.117 0.000 0.999 15 S CB -0.206 63.033 63.200 0.065 0.000 0.844 15 S HN 0.435 nan 8.310 nan 0.000 0.459 16 K N 1.288 121.758 120.400 0.117 0.000 2.026 16 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 16 K C 1.812 178.503 176.600 0.151 0.000 1.048 16 K CA 1.360 57.721 56.287 0.124 0.000 0.929 16 K CB -0.223 32.324 32.500 0.077 0.000 0.713 16 K HN 0.195 nan 8.250 nan 0.000 0.439 17 N N 0.243 119.018 118.700 0.125 0.000 2.244 17 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 17 N C 1.613 177.202 175.510 0.131 0.000 1.016 17 N CA 0.981 54.093 53.050 0.104 0.000 0.866 17 N CB -0.331 38.205 38.487 0.081 0.000 0.980 17 N HN 0.252 nan 8.380 nan 0.000 0.430 18 Y N 1.047 121.375 120.300 0.047 0.000 2.200 18 Y HA -0.209 4.341 4.550 -0.001 0.000 0.290 18 Y C 2.665 178.602 175.900 0.062 0.000 1.137 18 Y CA 1.843 59.968 58.100 0.042 0.000 1.163 18 Y CB -0.612 37.874 38.460 0.043 0.000 0.988 18 Y HN 0.189 nan 8.280 nan 0.000 0.518 19 H N 0.058 119.116 119.070 -0.021 0.000 2.319 19 H HA -0.177 4.379 4.556 0.001 0.000 0.299 19 H C 1.973 177.234 175.328 -0.112 0.000 1.092 19 H CA 2.578 58.561 56.048 -0.109 0.000 1.302 19 H CB -0.565 29.192 29.762 -0.008 0.000 1.373 19 H HN 0.420 nan 8.280 nan 0.000 0.497 20 L N -0.581 120.543 121.223 -0.164 0.000 2.083 20 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 20 L C 2.597 179.346 176.870 -0.202 0.000 1.083 20 L CA 1.042 55.754 54.840 -0.213 0.000 0.752 20 L CB -0.445 41.578 42.059 -0.061 0.000 0.899 20 L HN 0.211 nan 8.230 nan 0.000 0.433 21 V N 0.088 119.909 119.914 -0.156 0.000 2.343 21 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 21 V C 2.229 178.197 176.094 -0.210 0.000 1.051 21 V CA 1.832 64.046 62.300 -0.144 0.000 1.036 21 V CB -0.711 31.056 31.823 -0.093 0.000 0.654 21 V HN 0.497 nan 8.190 nan 0.000 0.451 22 N N -0.027 118.480 118.700 -0.322 0.000 2.149 22 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 22 N C 1.837 177.199 175.510 -0.248 0.000 1.019 22 N CA 1.190 54.059 53.050 -0.301 0.000 0.857 22 N CB -0.289 37.983 38.487 -0.359 0.000 0.997 22 N HN 0.504 nan 8.380 nan 0.000 0.426 23 E N 0.618 120.622 120.200 -0.327 0.000 2.077 23 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 23 E C 2.152 178.660 176.600 -0.155 0.000 0.989 23 E CA 0.538 56.783 56.400 -0.258 0.000 0.800 23 E CB -0.303 29.202 29.700 -0.325 0.000 0.746 23 E HN 0.132 nan 8.360 nan 0.000 0.452 24 V N 1.713 121.543 119.914 -0.140 0.000 2.332 24 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 24 V C 2.484 178.531 176.094 -0.078 0.000 1.055 24 V CA 1.875 64.120 62.300 -0.091 0.000 1.038 24 V CB -0.912 30.867 31.823 -0.074 0.000 0.651 24 V HN 0.244 nan 8.190 nan 0.000 0.450 25 A N 0.049 122.814 122.820 -0.091 0.000 1.902 25 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 25 A C 2.430 179.977 177.584 -0.062 0.000 1.181 25 A CA 2.007 54.001 52.037 -0.071 0.000 0.623 25 A CB -0.547 18.406 19.000 -0.079 0.000 0.818 25 A HN 0.505 nan 8.150 nan 0.000 0.443 26 R N -0.377 120.078 120.500 -0.075 0.000 2.066 26 R HA -0.046 4.293 4.340 -0.000 0.000 0.232 26 R C 1.937 178.210 176.300 -0.046 0.000 1.131 26 R CA 1.629 57.694 56.100 -0.058 0.000 0.955 26 R CB -0.387 29.873 30.300 -0.066 0.000 0.851 26 R HN 0.489 nan 8.270 nan 0.000 0.432 27 L N 0.063 121.255 121.223 -0.052 0.000 2.109 27 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 27 L C 2.493 179.343 176.870 -0.032 0.000 1.086 27 L CA 0.598 55.415 54.840 -0.039 0.000 0.760 27 L CB -0.326 41.707 42.059 -0.043 0.000 0.910 27 L HN 0.114 nan 8.230 nan 0.000 0.437 28 V N 0.008 119.901 119.914 -0.035 0.000 2.515 28 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 28 V C 2.386 178.466 176.094 -0.022 0.000 1.058 28 V CA 1.709 63.993 62.300 -0.027 0.000 1.064 28 V CB -0.245 31.561 31.823 -0.028 0.000 0.675 28 V HN 0.412 nan 8.190 nan 0.000 0.461 29 K N -0.418 119.968 120.400 -0.024 0.000 2.280 29 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 29 K C 1.794 178.384 176.600 -0.016 0.000 1.047 29 K CA 1.258 57.533 56.287 -0.019 0.000 0.942 29 K CB -0.131 32.357 32.500 -0.020 0.000 0.739 29 K HN 0.451 nan 8.250 nan 0.000 0.457 30 L N -0.031 121.182 121.223 -0.017 0.000 2.446 30 L HA -0.043 4.296 4.340 -0.000 0.000 0.219 30 L C 1.922 178.784 176.870 -0.012 0.000 1.116 30 L CA 0.150 54.982 54.840 -0.014 0.000 0.844 30 L CB 0.010 42.060 42.059 -0.015 0.000 0.970 30 L HN -0.057 nan 8.230 nan 0.000 0.457 31 V N -0.017 119.889 119.914 -0.014 0.000 2.346 31 V HA -0.050 4.069 4.120 -0.000 0.000 0.244 31 V C 2.671 178.759 176.094 -0.010 0.000 1.037 31 V CA 1.750 64.043 62.300 -0.012 0.000 1.029 31 V CB -1.218 30.598 31.823 -0.013 0.000 0.663 31 V HN 0.479 nan 8.190 nan 0.000 0.454 32 G N -0.030 108.763 108.800 -0.011 0.000 2.469 32 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.220 32 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.220 32 G C 1.535 176.430 174.900 -0.008 0.000 1.136 32 G CA 1.146 46.240 45.100 -0.010 0.000 0.759 32 G HN 0.592 nan 8.290 nan 0.000 0.562 33 E N 1.140 121.334 120.200 -0.009 0.000 2.051 33 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 33 E C 1.725 178.322 176.600 -0.006 0.000 0.991 33 E CA 0.479 56.874 56.400 -0.007 0.000 0.799 33 E CB -0.111 29.584 29.700 -0.008 0.000 0.748 33 E HN 0.573 nan 8.360 nan 0.000 0.449 34 R N 0.000 120.496 120.500 -0.006 0.000 2.786 34 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 34 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 34 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535