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_D 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 S N 0.184 115.883 115.700 -0.002 0.000 2.681 2 S HA 0.667 5.141 4.470 0.007 0.000 0.270 2 S C 0.871 175.470 174.600 -0.003 0.000 1.209 2 S CA -0.237 57.962 58.200 -0.002 0.000 0.988 2 S CB 1.459 64.658 63.200 -0.002 0.000 1.006 2 S HN 0.644 nan 8.310 nan 0.000 0.558 3 V N 1.468 121.381 119.914 -0.002 0.000 2.453 3 V HA -0.099 4.025 4.120 0.007 0.000 0.247 3 V C 2.736 178.829 176.094 -0.003 0.000 1.048 3 V CA 1.973 64.272 62.300 -0.003 0.000 1.049 3 V CB -0.849 30.972 31.823 -0.002 0.000 0.672 3 V HN 0.987 nan 8.190 nan 0.000 0.457 4 K N 0.506 120.905 120.400 -0.002 0.000 2.009 4 K HA -0.256 4.068 4.320 0.007 0.000 0.210 4 K C 2.008 178.606 176.600 -0.003 0.000 1.049 4 K CA 2.221 58.507 56.287 -0.002 0.000 0.929 4 K CB -0.193 32.306 32.500 -0.002 0.000 0.714 4 K HN 0.576 nan 8.250 nan 0.000 0.440 5 E N 0.654 120.852 120.200 -0.003 0.000 2.110 5 E HA -0.168 4.186 4.350 0.007 0.000 0.193 5 E C 2.178 178.775 176.600 -0.005 0.000 0.988 5 E CA 1.143 57.541 56.400 -0.004 0.000 0.804 5 E CB -0.073 29.625 29.700 -0.003 0.000 0.745 5 E HN 0.297 nan 8.360 nan 0.000 0.458 6 L N 0.707 121.927 121.223 -0.005 0.000 2.156 6 L HA -0.146 4.199 4.340 0.007 0.000 0.208 6 L C 2.146 179.011 176.870 -0.008 0.000 1.095 6 L CA 1.007 55.843 54.840 -0.007 0.000 0.770 6 L CB -0.072 41.983 42.059 -0.006 0.000 0.914 6 L HN 0.103 nan 8.230 nan 0.000 0.439 7 E N -0.347 119.849 120.200 -0.006 0.000 2.152 7 E HA -0.181 4.173 4.350 0.007 0.000 0.192 7 E C 1.488 178.083 176.600 -0.007 0.000 0.983 7 E CA 0.830 57.226 56.400 -0.007 0.000 0.818 7 E CB 0.112 29.809 29.700 -0.004 0.000 0.758 7 E HN 0.415 nan 8.360 nan 0.000 0.467 8 D N 0.552 120.949 120.400 -0.006 0.000 2.149 8 D HA -0.132 4.513 4.640 0.007 0.000 0.201 8 D C 1.820 178.115 176.300 -0.009 0.000 0.972 8 D CA 0.949 54.945 54.000 -0.006 0.000 0.835 8 D CB 0.007 40.804 40.800 -0.005 0.000 0.966 8 D HN -0.079 nan 8.370 nan 0.000 0.476 9 K N 0.771 121.165 120.400 -0.010 0.000 2.155 9 K HA -0.026 4.298 4.320 0.007 0.000 0.203 9 K C 1.804 178.392 176.600 -0.019 0.000 1.052 9 K CA 0.577 56.856 56.287 -0.013 0.000 0.948 9 K CB -0.433 32.060 32.500 -0.011 0.000 0.728 9 K HN -0.051 nan 8.250 nan 0.000 0.448 10 V N 1.131 121.033 119.914 -0.020 0.000 2.307 10 V HA -0.203 3.922 4.120 0.007 0.000 0.245 10 V C 1.950 178.021 176.094 -0.037 0.000 1.045 10 V CA 2.087 64.370 62.300 -0.029 0.000 1.024 10 V CB -0.403 31.406 31.823 -0.024 0.000 0.651 10 V HN 0.397 nan 8.190 nan 0.000 0.449 11 E N -0.332 119.853 120.200 -0.026 0.000 2.106 11 E HA -0.249 4.105 4.350 0.007 0.000 0.192 11 E C 2.260 178.844 176.600 -0.027 0.000 0.984 11 E CA 1.256 57.641 56.400 -0.024 0.000 0.806 11 E CB -0.084 29.611 29.700 -0.008 0.000 0.750 11 E HN 0.682 nan 8.360 nan 0.000 0.458 12 E N 0.940 121.128 120.200 -0.021 0.000 2.072 12 E HA -0.177 4.178 4.350 0.007 0.000 0.191 12 E C 2.113 178.697 176.600 -0.026 0.000 0.985 12 E CA 0.643 57.033 56.400 -0.017 0.000 0.801 12 E CB 0.034 29.727 29.700 -0.012 0.000 0.750 12 E HN 0.236 nan 8.360 nan 0.000 0.452 13 L N 0.647 121.848 121.223 -0.038 0.000 2.141 13 L HA -0.155 4.189 4.340 0.007 0.000 0.209 13 L C 2.649 179.464 176.870 -0.091 0.000 1.094 13 L CA 0.341 55.152 54.840 -0.048 0.000 0.763 13 L CB -0.204 41.828 42.059 -0.045 0.000 0.908 13 L HN 0.273 nan 8.230 nan 0.000 0.437 14 L N -0.934 120.210 121.223 -0.132 0.000 2.093 14 L HA -0.185 4.160 4.340 0.007 0.000 0.208 14 L C 2.715 179.403 176.870 -0.303 0.000 1.085 14 L CA 1.863 56.538 54.840 -0.276 0.000 0.755 14 L CB -0.395 41.502 42.059 -0.270 0.000 0.904 14 L HN 0.178 nan 8.230 nan 0.000 0.435 15 S N -0.832 114.804 115.700 -0.106 0.000 2.368 15 S HA -0.219 4.255 4.470 0.007 0.000 0.224 15 S C 2.117 176.756 174.600 0.064 0.000 1.029 15 S CA 1.501 59.715 58.200 0.022 0.000 0.988 15 S CB -0.214 63.008 63.200 0.037 0.000 0.838 15 S HN 0.518 nan 8.310 nan 0.000 0.462 16 K N 0.662 121.079 120.400 0.029 0.000 2.097 16 K HA 0.020 4.345 4.320 0.007 0.000 0.205 16 K C 2.021 178.668 176.600 0.079 0.000 1.050 16 K CA 1.464 57.797 56.287 0.078 0.000 0.938 16 K CB -0.183 32.342 32.500 0.041 0.000 0.718 16 K HN 0.306 nan 8.250 nan 0.000 0.442 17 N N -0.106 118.587 118.700 -0.012 0.000 2.142 17 N HA -0.141 4.603 4.740 0.007 0.000 0.186 17 N C 1.519 177.070 175.510 0.070 0.000 1.023 17 N CA 1.147 54.179 53.050 -0.030 0.000 0.852 17 N CB -0.271 38.135 38.487 -0.136 0.000 0.998 17 N HN 0.155 nan 8.380 nan 0.000 0.424 18 Y N 0.824 121.151 120.300 0.044 0.000 2.224 18 Y HA -0.133 4.418 4.550 0.001 0.000 0.289 18 Y C 2.540 178.481 175.900 0.068 0.000 1.146 18 Y CA 0.870 58.997 58.100 0.044 0.000 1.182 18 Y CB -1.010 37.478 38.460 0.045 0.000 0.983 18 Y HN 0.406 nan 8.280 nan 0.000 0.524 19 H N -0.346 118.822 119.070 0.163 0.000 2.389 19 H HA -0.096 4.463 4.556 0.006 0.000 0.299 19 H C 2.029 177.395 175.328 0.064 0.000 1.081 19 H CA 1.247 57.349 56.048 0.089 0.000 1.345 19 H CB -0.129 29.669 29.762 0.060 0.000 1.393 19 H HN 0.283 nan 8.280 nan 0.000 0.520 20 L N 0.693 121.844 121.223 -0.120 0.000 2.141 20 L HA -0.117 4.227 4.340 0.007 0.000 0.209 20 L C 2.509 179.320 176.870 -0.098 0.000 1.094 20 L CA 0.869 55.601 54.840 -0.180 0.000 0.763 20 L CB -0.210 41.809 42.059 -0.066 0.000 0.908 20 L HN 0.354 nan 8.230 nan 0.000 0.437 21 E N -0.057 120.139 120.200 -0.007 0.000 2.152 21 E HA -0.130 4.224 4.350 0.007 0.000 0.192 21 E C 1.700 178.295 176.600 -0.008 0.000 0.983 21 E CA 0.616 57.028 56.400 0.019 0.000 0.818 21 E CB -0.070 29.686 29.700 0.093 0.000 0.758 21 E HN 0.509 nan 8.360 nan 0.000 0.467 22 N N 1.121 119.814 118.700 -0.013 0.000 2.244 22 N HA -0.117 4.627 4.740 0.007 0.000 0.183 22 N C 1.646 177.126 175.510 -0.049 0.000 1.016 22 N CA 0.724 53.767 53.050 -0.012 0.000 0.866 22 N CB -0.063 38.449 38.487 0.042 0.000 0.980 22 N HN 0.180 nan 8.380 nan 0.000 0.430 23 E N 0.557 120.680 120.200 -0.129 0.000 2.072 23 E HA -0.039 4.315 4.350 0.007 0.000 0.191 23 E C 2.076 178.635 176.600 -0.067 0.000 0.985 23 E CA 0.434 56.760 56.400 -0.123 0.000 0.801 23 E CB -0.231 29.339 29.700 -0.217 0.000 0.750 23 E HN 0.089 nan 8.360 nan 0.000 0.452 24 V N 1.582 121.460 119.914 -0.060 0.000 2.407 24 V HA -0.250 3.874 4.120 0.007 0.000 0.248 24 V C 2.400 178.481 176.094 -0.022 0.000 1.055 24 V CA 1.833 64.113 62.300 -0.034 0.000 1.049 24 V CB -0.735 31.073 31.823 -0.025 0.000 0.662 24 V HN 0.241 nan 8.190 nan 0.000 0.455 25 A N 0.071 122.880 122.820 -0.019 0.000 1.968 25 A HA -0.188 4.137 4.320 0.007 0.000 0.217 25 A C 2.409 179.986 177.584 -0.011 0.000 1.169 25 A CA 1.673 53.703 52.037 -0.012 0.000 0.638 25 A CB -0.481 18.513 19.000 -0.010 0.000 0.812 25 A HN 0.526 nan 8.150 nan 0.000 0.446 26 R N -0.279 120.213 120.500 -0.013 0.000 2.090 26 R HA 0.038 4.382 4.340 0.007 0.000 0.228 26 R C 1.648 177.943 176.300 -0.008 0.000 1.110 26 R CA 1.328 57.423 56.100 -0.008 0.000 0.973 26 R CB -0.341 29.956 30.300 -0.004 0.000 0.869 26 R HN 0.465 nan 8.270 nan 0.000 0.440 27 L N 0.526 121.741 121.223 -0.013 0.000 2.240 27 L HA -0.011 4.334 4.340 0.007 0.000 0.211 27 L C 2.364 179.229 176.870 -0.008 0.000 1.106 27 L CA 1.024 55.858 54.840 -0.010 0.000 0.793 27 L CB -0.143 41.908 42.059 -0.015 0.000 0.927 27 L HN 0.142 nan 8.230 nan 0.000 0.446 28 K N -0.105 120.290 120.400 -0.009 0.000 2.148 28 K HA -0.105 4.219 4.320 0.007 0.000 0.204 28 K C 2.037 178.635 176.600 -0.005 0.000 1.050 28 K CA 0.784 57.067 56.287 -0.007 0.000 0.942 28 K CB 0.133 32.629 32.500 -0.007 0.000 0.724 28 K HN 0.192 nan 8.250 nan 0.000 0.446 29 K N 0.721 121.118 120.400 -0.005 0.000 2.103 29 K HA -0.067 4.257 4.320 0.007 0.000 0.204 29 K C 2.086 178.684 176.600 -0.002 0.000 1.052 29 K CA 0.856 57.141 56.287 -0.003 0.000 0.945 29 K CB -0.076 32.422 32.500 -0.003 0.000 0.722 29 K HN 0.148 nan 8.250 nan 0.000 0.443 30 L N 0.940 122.162 121.223 -0.002 0.000 2.156 30 L HA -0.131 4.213 4.340 0.007 0.000 0.208 30 L C 2.248 179.117 176.870 -0.002 0.000 1.095 30 L CA 0.469 55.309 54.840 -0.001 0.000 0.770 30 L CB -0.284 41.775 42.059 -0.001 0.000 0.914 30 L HN -0.120 nan 8.230 nan 0.000 0.439 31 V N -0.418 119.495 119.914 -0.002 0.000 2.469 31 V HA -0.192 3.933 4.120 0.007 0.000 0.251 31 V C 1.774 177.867 176.094 -0.002 0.000 1.064 31 V CA 1.798 64.096 62.300 -0.002 0.000 1.066 31 V CB -0.872 30.949 31.823 -0.003 0.000 0.667 31 V HN 0.564 nan 8.190 nan 0.000 0.461 32 G N -0.604 108.195 108.800 -0.002 0.000 3.993 32 G HA2 0.200 4.164 3.960 0.007 0.000 0.294 32 G HA3 0.200 4.164 3.960 0.007 0.000 0.294 32 G C 0.045 174.945 174.900 -0.001 0.000 1.043 32 G CA -0.367 44.732 45.100 -0.001 0.000 0.839 32 G HN 0.396 nan 8.290 nan 0.000 0.516 33 E N 0.956 121.156 120.200 -0.001 0.000 2.415 33 E HA 0.274 4.629 4.350 0.007 0.000 0.263 33 E C 0.123 176.722 176.600 -0.000 0.000 0.995 33 E CA 0.475 56.874 56.400 -0.001 0.000 0.915 33 E CB 1.427 31.127 29.700 -0.000 0.000 0.951 33 E HN 0.321 nan 8.360 nan 0.000 0.449 34 R N 0.000 120.500 120.500 -0.000 0.000 2.786 34 R HA 0.000 4.344 4.340 0.007 0.000 0.208 34 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 34 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535