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 2zu0_1_D DATA FIRST_RESID 86 DATA SEQUENCE YPVEIPGVSN QFFLQTALNA VXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXD ILQMAVLEPX XXXXXXXXXX XXXXXXXVVA DATA SEQUENCE DGVNSLRD 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 86 Y HA 0.000 nan 4.550 nan 0.000 0.201 86 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 86 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 86 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 87 P HA 0.253 nan 4.420 nan 0.000 0.266 87 P C -0.310 177.015 177.300 0.041 0.000 1.195 87 P CA -0.241 62.893 63.100 0.056 0.000 0.768 87 P CB 0.887 32.608 31.700 0.035 0.000 0.838 88 V N 2.460 122.376 119.914 0.003 0.000 2.607 88 V HA 0.148 4.268 4.120 -0.000 0.000 0.289 88 V C 0.566 176.619 176.094 -0.068 0.000 1.053 88 V CA -0.413 61.871 62.300 -0.026 0.000 0.996 88 V CB 1.057 32.857 31.823 -0.038 0.000 0.995 88 V HN 0.536 nan 8.190 nan 0.000 0.476 89 E N 3.878 124.042 120.200 -0.059 0.000 2.231 89 E HA 0.559 4.909 4.350 -0.000 0.000 0.277 89 E C -0.950 175.597 176.600 -0.088 0.000 0.999 89 E CA -0.439 55.918 56.400 -0.071 0.000 0.827 89 E CB 1.965 31.640 29.700 -0.042 0.000 1.101 89 E HN 0.517 nan 8.360 nan 0.000 0.393 90 I N 4.288 124.792 120.570 -0.110 0.000 2.698 90 I HA 0.184 4.354 4.170 -0.000 0.000 0.276 90 I C -2.196 173.886 176.117 -0.058 0.000 1.166 90 I CA -1.896 59.344 61.300 -0.101 0.000 1.101 90 I CB 1.087 38.982 38.000 -0.175 0.000 1.305 90 I HN 0.229 nan 8.210 nan 0.000 0.526 91 P HA 0.108 nan 4.420 nan 0.000 0.266 91 P C 0.899 178.201 177.300 0.004 0.000 1.195 91 P CA 0.720 63.813 63.100 -0.013 0.000 0.768 91 P CB 1.167 32.860 31.700 -0.011 0.000 0.838 92 G N 1.028 109.838 108.800 0.015 0.000 2.225 92 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 92 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 92 G C -0.155 174.784 174.900 0.065 0.000 0.988 92 G CA 0.042 45.160 45.100 0.030 0.000 0.625 92 G HN 0.598 nan 8.290 nan 0.000 0.527 93 V N 2.466 122.425 119.914 0.075 0.000 2.376 93 V HA 0.624 4.744 4.120 -0.000 0.000 0.287 93 V C 0.720 176.895 176.094 0.135 0.000 1.015 93 V CA -0.261 62.133 62.300 0.157 0.000 0.834 93 V CB 1.420 33.326 31.823 0.139 0.000 1.001 93 V HN 0.913 nan 8.190 nan 0.000 0.428 94 S N 2.995 118.808 115.700 0.187 0.000 2.576 94 S HA 0.175 4.645 4.470 -0.000 0.000 0.276 94 S C 0.995 175.730 174.600 0.224 0.000 1.339 94 S CA -0.350 57.947 58.200 0.161 0.000 1.039 94 S CB 0.647 63.931 63.200 0.140 0.000 0.902 94 S HN 0.676 nan 8.310 nan 0.000 0.516 95 N N 1.621 120.438 118.700 0.194 0.000 2.094 95 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 95 N C 1.826 177.480 175.510 0.239 0.000 1.023 95 N CA 1.724 54.945 53.050 0.286 0.000 0.857 95 N CB -0.424 38.188 38.487 0.207 0.000 1.013 95 N HN 0.882 nan 8.380 nan 0.000 0.426 96 Q N -0.209 119.697 119.800 0.175 0.000 2.029 96 Q HA -0.244 4.096 4.340 -0.000 0.000 0.209 96 Q C 1.802 177.921 176.000 0.198 0.000 0.999 96 Q CA 1.691 57.581 55.803 0.145 0.000 0.857 96 Q CB -0.329 28.484 28.738 0.126 0.000 0.926 96 Q HN 0.421 nan 8.270 nan 0.000 0.415 97 F N 0.465 120.464 119.950 0.083 0.000 2.186 97 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 97 F C 1.766 177.639 175.800 0.122 0.000 1.090 97 F CA 1.059 59.106 58.000 0.080 0.000 1.307 97 F CB -0.691 38.355 39.000 0.076 0.000 1.019 97 F HN 0.290 nan 8.300 nan 0.000 0.489 98 F N 0.812 120.716 119.950 -0.076 0.000 2.031 98 F HA -0.188 4.339 4.527 -0.000 0.000 0.295 98 F C 2.015 177.730 175.800 -0.141 0.000 1.133 98 F CA 1.958 59.854 58.000 -0.174 0.000 1.188 98 F CB -1.060 37.904 39.000 -0.061 0.000 0.974 98 F HN -0.025 nan 8.300 nan 0.000 0.473 99 L N 0.099 121.098 121.223 -0.373 0.000 1.989 99 L HA -0.278 4.061 4.340 -0.000 0.000 0.211 99 L C 2.666 179.371 176.870 -0.275 0.000 1.071 99 L CA 1.862 56.436 54.840 -0.443 0.000 0.749 99 L CB -1.018 40.924 42.059 -0.195 0.000 0.890 99 L HN 0.250 nan 8.230 nan 0.000 0.431 100 Q N -0.712 119.009 119.800 -0.132 0.000 2.112 100 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 100 Q C 2.160 178.090 176.000 -0.116 0.000 0.987 100 Q CA 2.245 58.005 55.803 -0.072 0.000 0.858 100 Q CB -0.261 28.497 28.738 0.032 0.000 0.905 100 Q HN 0.541 nan 8.270 nan 0.000 0.420 101 T N 0.409 114.840 114.554 -0.205 0.000 2.857 101 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 101 T C 1.858 176.435 174.700 -0.206 0.000 1.048 101 T CA 1.076 63.036 62.100 -0.233 0.000 1.139 101 T CB -0.198 68.408 68.868 -0.437 0.000 0.874 101 T HN 0.376 nan 8.240 nan 0.000 0.455 102 A N 1.286 123.933 122.820 -0.288 0.000 1.898 102 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 102 A C 2.216 179.689 177.584 -0.186 0.000 1.181 102 A CA 1.049 52.926 52.037 -0.266 0.000 0.620 102 A CB -0.750 17.976 19.000 -0.457 0.000 0.819 102 A HN 0.381 nan 8.150 nan 0.000 0.442 103 L N 0.829 121.943 121.223 -0.182 0.000 1.976 103 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 103 L C 1.703 178.524 176.870 -0.082 0.000 1.071 103 L CA 2.390 57.158 54.840 -0.120 0.000 0.746 103 L CB -0.891 41.105 42.059 -0.104 0.000 0.890 103 L HN 0.378 nan 8.230 nan 0.000 0.432 104 N N 0.126 118.783 118.700 -0.072 0.000 2.430 104 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 104 N C 1.651 177.134 175.510 -0.045 0.000 1.032 104 N CA 1.232 54.255 53.050 -0.046 0.000 0.893 104 N CB -0.366 38.103 38.487 -0.031 0.000 0.957 104 N HN 0.583 nan 8.380 nan 0.000 0.442 105 A N 0.852 123.635 122.820 -0.062 0.000 1.935 105 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 105 A C 1.413 178.971 177.584 -0.043 0.000 1.178 105 A CA 0.546 52.552 52.037 -0.051 0.000 0.640 105 A CB -0.375 18.587 19.000 -0.064 0.000 0.825 105 A HN 0.124 nan 8.150 nan 0.000 0.447 156 I N 1.841 122.422 120.570 0.019 0.000 2.335 156 I HA -0.142 4.027 4.170 -0.000 0.000 0.251 156 I C 2.394 178.518 176.117 0.011 0.000 1.129 156 I CA 0.968 62.274 61.300 0.010 0.000 1.402 156 I CB -0.288 37.715 38.000 0.005 0.000 1.069 156 I HN 0.186 nan 8.210 nan 0.000 0.424 157 L N -0.130 121.104 121.223 0.019 0.000 2.042 157 L HA -0.315 4.025 4.340 -0.000 0.000 0.210 157 L C 2.543 179.421 176.870 0.013 0.000 1.076 157 L CA 1.649 56.500 54.840 0.019 0.000 0.749 157 L CB -0.246 41.831 42.059 0.030 0.000 0.893 157 L HN 0.319 nan 8.230 nan 0.000 0.432 158 Q N -0.942 118.873 119.800 0.025 0.000 2.167 158 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 158 Q C 2.191 178.179 176.000 -0.019 0.000 0.970 158 Q CA 1.757 57.560 55.803 0.001 0.000 0.855 158 Q CB -0.126 28.638 28.738 0.043 0.000 0.911 158 Q HN 0.574 nan 8.270 nan 0.000 0.438 159 M N 0.012 119.610 119.600 -0.003 0.000 2.175 159 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 159 M C 1.938 178.229 176.300 -0.015 0.000 1.063 159 M CA 1.574 56.869 55.300 -0.009 0.000 1.119 159 M CB -0.001 32.598 32.600 -0.002 0.000 1.377 159 M HN 0.246 nan 8.290 nan 0.000 0.415 160 A N -0.763 122.050 122.820 -0.011 0.000 1.930 160 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 160 A C 1.908 179.480 177.584 -0.020 0.000 1.176 160 A CA 1.261 53.290 52.037 -0.012 0.000 0.632 160 A CB -0.699 18.297 19.000 -0.007 0.000 0.819 160 A HN 0.391 nan 8.150 nan 0.000 0.445 161 V N -0.117 119.781 119.914 -0.026 0.000 2.719 161 V HA -0.093 4.027 4.120 -0.000 0.000 0.252 161 V C 2.166 178.228 176.094 -0.054 0.000 1.065 161 V CA 1.416 63.693 62.300 -0.038 0.000 1.086 161 V CB -0.499 31.298 31.823 -0.044 0.000 0.700 161 V HN 0.526 nan 8.190 nan 0.000 0.467 162 L N -0.901 120.286 121.223 -0.060 0.000 2.554 162 L HA 0.210 4.550 4.340 -0.000 0.000 0.225 162 L C 0.426 177.269 176.870 -0.046 0.000 1.104 162 L CA 0.097 54.896 54.840 -0.069 0.000 0.866 162 L CB -0.298 41.709 42.059 -0.086 0.000 1.047 162 L HN 0.322 nan 8.230 nan 0.000 0.468 163 E N 1.787 121.966 120.200 -0.034 0.000 2.504 163 E HA -0.180 4.170 4.350 -0.000 0.000 0.183 163 E C -1.998 174.587 176.600 -0.024 0.000 1.857 163 E CA -0.408 55.977 56.400 -0.025 0.000 0.670 163 E CB -0.920 28.766 29.700 -0.023 0.000 1.024 163 E HN 0.349 nan 8.360 nan 0.000 0.322 184 V N 1.326 121.237 119.914 -0.005 0.000 2.358 184 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 184 V C 2.772 178.863 176.094 -0.006 0.000 1.047 184 V CA 2.685 64.982 62.300 -0.006 0.000 1.035 184 V CB -0.849 30.968 31.823 -0.010 0.000 0.658 184 V HN 0.600 nan 8.190 nan 0.000 0.452 185 A N 0.192 123.008 122.820 -0.006 0.000 1.865 185 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 185 A C 1.994 179.576 177.584 -0.004 0.000 1.191 185 A CA 2.067 54.101 52.037 -0.006 0.000 0.623 185 A CB -0.789 18.208 19.000 -0.006 0.000 0.826 185 A HN 0.541 nan 8.150 nan 0.000 0.444 186 D N -0.543 119.854 120.400 -0.004 0.000 2.265 186 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 186 D C 1.818 178.117 176.300 -0.002 0.000 0.977 186 D CA 1.357 55.355 54.000 -0.003 0.000 0.871 186 D CB -0.370 40.429 40.800 -0.002 0.000 0.925 186 D HN 0.521 nan 8.370 nan 0.000 0.485 187 G N 0.199 108.998 108.800 -0.002 0.000 2.492 187 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 187 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 187 G C 1.807 176.705 174.900 -0.003 0.000 1.147 187 G CA 0.054 45.153 45.100 -0.002 0.000 0.809 187 G HN 0.212 nan 8.290 nan 0.000 0.533 188 V N 1.237 121.149 119.914 -0.004 0.000 2.446 188 V HA -0.101 4.018 4.120 -0.000 0.000 0.244 188 V C 2.379 178.470 176.094 -0.005 0.000 1.039 188 V CA 1.577 63.875 62.300 -0.005 0.000 1.045 188 V CB -0.677 31.142 31.823 -0.005 0.000 0.681 188 V HN 0.376 nan 8.190 nan 0.000 0.459 189 N N 1.255 119.953 118.700 -0.004 0.000 2.166 189 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 189 N C 1.942 177.449 175.510 -0.004 0.000 1.019 189 N CA 1.476 54.524 53.050 -0.004 0.000 0.856 189 N CB -0.181 38.304 38.487 -0.004 0.000 0.993 189 N HN 0.584 nan 8.380 nan 0.000 0.426 190 S N 0.910 116.608 115.700 -0.004 0.000 2.469 190 S HA -0.050 4.420 4.470 -0.000 0.000 0.238 190 S C 1.586 176.183 174.600 -0.005 0.000 0.998 190 S CA 0.715 58.912 58.200 -0.004 0.000 0.957 190 S CB -0.368 62.830 63.200 -0.003 0.000 0.764 190 S HN 0.281 nan 8.310 nan 0.000 0.514 191 L N 0.497 121.717 121.223 -0.005 0.000 2.611 191 L HA 0.237 4.577 4.340 -0.000 0.000 0.229 191 L C 0.854 177.720 176.870 -0.006 0.000 1.137 191 L CA -0.085 54.751 54.840 -0.006 0.000 0.901 191 L CB -0.139 41.916 42.059 -0.007 0.000 1.098 191 L HN 0.090 nan 8.230 nan 0.000 0.456 192 R N 2.458 122.955 120.500 -0.005 0.000 2.325 192 R HA 0.092 4.431 4.340 -0.000 0.000 0.323 192 R C -0.584 175.713 176.300 -0.005 0.000 1.177 192 R CA -0.016 56.081 56.100 -0.005 0.000 1.018 192 R CB 0.024 30.322 30.300 -0.005 0.000 1.070 192 R HN 0.213 nan 8.270 nan 0.000 0.495 193 D N 0.000 120.397 120.400 -0.005 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 193 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683