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 1ce9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVKELEDKV EELLSKNYHL ENEVARLKKL VGER 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 S N 0.162 115.860 115.700 -0.003 0.000 2.655 2 S HA 0.571 5.055 4.470 0.024 0.000 0.265 2 S C 1.108 175.706 174.600 -0.003 0.000 1.240 2 S CA -0.124 58.074 58.200 -0.003 0.000 0.986 2 S CB 1.313 64.511 63.200 -0.003 0.000 0.985 2 S HN 0.881 nan 8.310 nan 0.000 0.562 3 V N 1.092 121.004 119.914 -0.003 0.000 2.358 3 V HA -0.129 4.005 4.120 0.024 0.000 0.246 3 V C 2.557 178.649 176.094 -0.004 0.000 1.047 3 V CA 2.706 65.004 62.300 -0.004 0.000 1.035 3 V CB -1.073 30.749 31.823 -0.003 0.000 0.658 3 V HN 1.056 nan 8.190 nan 0.000 0.452 4 K N 0.739 121.137 120.400 -0.003 0.000 2.032 4 K HA -0.230 4.104 4.320 0.024 0.000 0.209 4 K C 1.946 178.543 176.600 -0.004 0.000 1.048 4 K CA 2.535 58.820 56.287 -0.003 0.000 0.927 4 K CB -0.628 31.871 32.500 -0.003 0.000 0.712 4 K HN 0.635 nan 8.250 nan 0.000 0.441 5 E N 0.122 120.319 120.200 -0.004 0.000 2.085 5 E HA -0.151 4.213 4.350 0.024 0.000 0.194 5 E C 2.042 178.638 176.600 -0.007 0.000 0.994 5 E CA 1.564 57.961 56.400 -0.005 0.000 0.801 5 E CB -0.154 29.544 29.700 -0.005 0.000 0.743 5 E HN 0.272 nan 8.360 nan 0.000 0.453 6 L N 0.677 121.896 121.223 -0.007 0.000 2.141 6 L HA -0.167 4.187 4.340 0.024 0.000 0.209 6 L C 2.207 179.071 176.870 -0.010 0.000 1.094 6 L CA 1.028 55.863 54.840 -0.008 0.000 0.763 6 L CB -0.149 41.906 42.059 -0.007 0.000 0.908 6 L HN 0.140 nan 8.230 nan 0.000 0.437 7 E N -0.250 119.945 120.200 -0.008 0.000 2.107 7 E HA -0.200 4.165 4.350 0.024 0.000 0.191 7 E C 1.578 178.172 176.600 -0.010 0.000 0.982 7 E CA 1.003 57.398 56.400 -0.009 0.000 0.809 7 E CB 0.069 29.766 29.700 -0.006 0.000 0.756 7 E HN 0.419 nan 8.360 nan 0.000 0.459 8 D N 0.532 120.927 120.400 -0.009 0.000 2.144 8 D HA -0.144 4.511 4.640 0.024 0.000 0.200 8 D C 1.828 178.120 176.300 -0.013 0.000 0.978 8 D CA 0.980 54.974 54.000 -0.009 0.000 0.833 8 D CB -0.030 40.766 40.800 -0.007 0.000 0.961 8 D HN -0.078 nan 8.370 nan 0.000 0.470 9 K N 0.731 121.123 120.400 -0.013 0.000 2.057 9 K HA -0.053 4.281 4.320 0.024 0.000 0.207 9 K C 1.825 178.411 176.600 -0.023 0.000 1.049 9 K CA 0.767 57.045 56.287 -0.016 0.000 0.931 9 K CB -0.554 31.938 32.500 -0.014 0.000 0.714 9 K HN -0.026 nan 8.250 nan 0.000 0.440 10 V N 1.080 120.980 119.914 -0.024 0.000 2.427 10 V HA -0.197 3.937 4.120 0.024 0.000 0.248 10 V C 2.028 178.096 176.094 -0.043 0.000 1.051 10 V CA 2.072 64.352 62.300 -0.033 0.000 1.048 10 V CB -0.431 31.375 31.823 -0.028 0.000 0.666 10 V HN 0.398 nan 8.190 nan 0.000 0.456 11 E N -0.242 119.939 120.200 -0.032 0.000 2.072 11 E HA -0.239 4.125 4.350 0.024 0.000 0.191 11 E C 2.302 178.881 176.600 -0.035 0.000 0.985 11 E CA 1.285 57.666 56.400 -0.031 0.000 0.801 11 E CB -0.115 29.577 29.700 -0.014 0.000 0.750 11 E HN 0.701 nan 8.360 nan 0.000 0.452 12 E N 0.935 121.119 120.200 -0.027 0.000 2.051 12 E HA -0.212 4.152 4.350 0.024 0.000 0.192 12 E C 2.081 178.661 176.600 -0.033 0.000 0.991 12 E CA 0.861 57.248 56.400 -0.023 0.000 0.799 12 E CB -0.045 29.645 29.700 -0.017 0.000 0.748 12 E HN 0.239 nan 8.360 nan 0.000 0.449 13 L N 0.549 121.746 121.223 -0.043 0.000 2.141 13 L HA -0.148 4.206 4.340 0.024 0.000 0.209 13 L C 2.665 179.477 176.870 -0.097 0.000 1.094 13 L CA 0.331 55.140 54.840 -0.052 0.000 0.763 13 L CB -0.243 41.788 42.059 -0.047 0.000 0.908 13 L HN 0.255 nan 8.230 nan 0.000 0.437 14 L N -0.910 120.228 121.223 -0.141 0.000 2.056 14 L HA -0.192 4.162 4.340 0.024 0.000 0.207 14 L C 2.737 179.408 176.870 -0.332 0.000 1.078 14 L CA 1.910 56.574 54.840 -0.292 0.000 0.749 14 L CB -0.465 41.421 42.059 -0.289 0.000 0.901 14 L HN 0.210 nan 8.230 nan 0.000 0.433 15 S N -0.745 114.879 115.700 -0.127 0.000 2.356 15 S HA -0.218 4.267 4.470 0.024 0.000 0.223 15 S C 2.063 176.699 174.600 0.061 0.000 1.032 15 S CA 1.483 59.690 58.200 0.010 0.000 1.005 15 S CB -0.245 62.974 63.200 0.032 0.000 0.867 15 S HN 0.542 nan 8.310 nan 0.000 0.449 16 K N 0.756 121.170 120.400 0.024 0.000 2.057 16 K HA -0.037 4.298 4.320 0.024 0.000 0.207 16 K C 2.016 178.672 176.600 0.093 0.000 1.049 16 K CA 1.495 57.826 56.287 0.074 0.000 0.931 16 K CB -0.381 32.142 32.500 0.038 0.000 0.714 16 K HN 0.312 nan 8.250 nan 0.000 0.440 17 N N 0.288 118.990 118.700 0.004 0.000 2.166 17 N HA -0.145 4.610 4.740 0.024 0.000 0.186 17 N C 1.633 177.205 175.510 0.104 0.000 1.019 17 N CA 1.129 54.178 53.050 -0.002 0.000 0.856 17 N CB -0.268 38.160 38.487 -0.099 0.000 0.993 17 N HN 0.195 nan 8.380 nan 0.000 0.426 18 Y N 0.709 121.037 120.300 0.048 0.000 2.242 18 Y HA -0.102 4.486 4.550 0.062 0.000 0.291 18 Y C 2.550 178.489 175.900 0.066 0.000 1.137 18 Y CA 0.747 58.874 58.100 0.045 0.000 1.181 18 Y CB -1.040 37.447 38.460 0.045 0.000 0.989 18 Y HN 0.381 nan 8.280 nan 0.000 0.527 19 H N -0.099 119.071 119.070 0.167 0.000 2.353 19 H HA -0.124 4.409 4.556 -0.038 0.000 0.300 19 H C 2.043 177.411 175.328 0.066 0.000 1.090 19 H CA 1.503 57.605 56.048 0.089 0.000 1.327 19 H CB -0.146 29.653 29.762 0.061 0.000 1.383 19 H HN 0.279 nan 8.280 nan 0.000 0.508 20 L N 0.703 121.890 121.223 -0.060 0.000 2.131 20 L HA -0.142 4.213 4.340 0.024 0.000 0.210 20 L C 2.678 179.502 176.870 -0.077 0.000 1.092 20 L CA 0.968 55.734 54.840 -0.123 0.000 0.759 20 L CB -0.276 41.770 42.059 -0.021 0.000 0.903 20 L HN 0.325 nan 8.230 nan 0.000 0.435 21 E N 0.124 120.328 120.200 0.007 0.000 2.106 21 E HA -0.153 4.212 4.350 0.024 0.000 0.192 21 E C 1.828 178.417 176.600 -0.020 0.000 0.984 21 E CA 0.846 57.258 56.400 0.020 0.000 0.806 21 E CB -0.229 29.526 29.700 0.090 0.000 0.750 21 E HN 0.521 nan 8.360 nan 0.000 0.458 22 N N 1.100 119.780 118.700 -0.033 0.000 2.244 22 N HA -0.119 4.636 4.740 0.024 0.000 0.183 22 N C 1.647 177.108 175.510 -0.082 0.000 1.016 22 N CA 0.704 53.727 53.050 -0.045 0.000 0.866 22 N CB -0.108 38.372 38.487 -0.011 0.000 0.980 22 N HN 0.188 nan 8.380 nan 0.000 0.430 23 E N 0.518 120.622 120.200 -0.160 0.000 2.072 23 E HA -0.032 4.333 4.350 0.024 0.000 0.191 23 E C 2.049 178.599 176.600 -0.083 0.000 0.985 23 E CA 0.424 56.732 56.400 -0.154 0.000 0.801 23 E CB -0.205 29.346 29.700 -0.248 0.000 0.750 23 E HN 0.093 nan 8.360 nan 0.000 0.452 24 V N 1.578 121.451 119.914 -0.067 0.000 2.407 24 V HA -0.244 3.890 4.120 0.024 0.000 0.248 24 V C 2.408 178.484 176.094 -0.029 0.000 1.055 24 V CA 1.744 64.021 62.300 -0.039 0.000 1.049 24 V CB -0.732 31.075 31.823 -0.026 0.000 0.662 24 V HN 0.233 nan 8.190 nan 0.000 0.455 25 A N 0.110 122.912 122.820 -0.030 0.000 1.898 25 A HA -0.230 4.104 4.320 0.024 0.000 0.216 25 A C 2.413 179.984 177.584 -0.021 0.000 1.181 25 A CA 1.908 53.931 52.037 -0.022 0.000 0.620 25 A CB -0.536 18.450 19.000 -0.023 0.000 0.819 25 A HN 0.503 nan 8.150 nan 0.000 0.442 26 R N -0.285 120.199 120.500 -0.026 0.000 2.073 26 R HA -0.054 4.300 4.340 0.024 0.000 0.234 26 R C 1.893 178.184 176.300 -0.017 0.000 1.134 26 R CA 1.636 57.724 56.100 -0.019 0.000 0.952 26 R CB -0.407 29.881 30.300 -0.021 0.000 0.850 26 R HN 0.487 nan 8.270 nan 0.000 0.433 27 L N 0.499 121.710 121.223 -0.021 0.000 2.141 27 L HA -0.091 4.264 4.340 0.024 0.000 0.209 27 L C 2.438 179.300 176.870 -0.012 0.000 1.094 27 L CA 1.258 56.088 54.840 -0.016 0.000 0.763 27 L CB -0.186 41.861 42.059 -0.019 0.000 0.908 27 L HN 0.123 nan 8.230 nan 0.000 0.437 28 K N -0.016 120.376 120.400 -0.013 0.000 2.283 28 K HA -0.162 4.172 4.320 0.024 0.000 0.202 28 K C 1.997 178.592 176.600 -0.009 0.000 1.048 28 K CA 0.864 57.145 56.287 -0.010 0.000 0.948 28 K CB 0.122 32.615 32.500 -0.011 0.000 0.742 28 K HN -0.021 nan 8.250 nan 0.000 0.458 29 K N 0.003 120.398 120.400 -0.009 0.000 2.366 29 K HA 0.092 4.427 4.320 0.024 0.000 0.198 29 K C 1.298 177.894 176.600 -0.006 0.000 1.044 29 K CA 0.525 56.808 56.287 -0.007 0.000 0.973 29 K CB 0.297 32.792 32.500 -0.008 0.000 0.767 29 K HN 0.059 nan 8.250 nan 0.000 0.475 30 L N -0.785 120.435 121.223 -0.006 0.000 2.354 30 L HA 0.003 4.357 4.340 0.024 0.000 0.212 30 L C 1.760 178.627 176.870 -0.004 0.000 1.091 30 L CA 0.123 54.960 54.840 -0.004 0.000 0.828 30 L CB 0.185 42.241 42.059 -0.004 0.000 0.973 30 L HN -0.016 nan 8.230 nan 0.000 0.461 31 V N -0.548 119.363 119.914 -0.005 0.000 2.256 31 V HA 0.153 4.288 4.120 0.024 0.000 0.240 31 V C 1.125 177.217 176.094 -0.003 0.000 1.036 31 V CA 1.468 63.766 62.300 -0.004 0.000 1.008 31 V CB 0.158 31.979 31.823 -0.005 0.000 0.648 31 V HN 0.514 nan 8.190 nan 0.000 0.453 32 G N -1.439 107.359 108.800 -0.004 0.000 2.490 32 G HA2 0.251 4.226 3.960 0.024 0.000 0.308 32 G HA3 0.251 4.226 3.960 0.024 0.000 0.308 32 G C 0.338 175.236 174.900 -0.003 0.000 1.286 32 G CA 0.402 45.501 45.100 -0.003 0.000 0.825 32 G HN 0.197 nan 8.290 nan 0.000 0.479 33 E N -0.447 119.752 120.200 -0.003 0.000 2.153 33 E HA -0.055 4.309 4.350 0.024 0.000 0.194 33 E C 0.852 177.450 176.600 -0.003 0.000 0.988 33 E CA 0.854 57.252 56.400 -0.003 0.000 0.811 33 E CB 0.049 29.748 29.700 -0.003 0.000 0.746 33 E HN 0.323 nan 8.360 nan 0.000 0.466 34 R N 0.000 120.498 120.500 -0.003 0.000 2.786 34 R HA 0.000 4.355 4.340 0.024 0.000 0.208 34 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 34 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535