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 2wss_1_X DATA FIRST_RESID 161 DATA SEQUENCE VQNXXRQKEQ EHXINWVEKR VVQSISXXXX XXTIAKCIAD LKLLSKK 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 161 V HA 0.000 nan 4.120 nan 0.000 0.244 161 V C 0.000 176.092 176.094 -0.003 0.000 1.182 161 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 161 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 162 Q N 0.032 119.831 119.800 -0.001 0.000 2.322 162 Q HA 0.276 4.616 4.340 -0.000 0.000 0.250 162 Q C 0.968 176.969 176.000 0.001 0.000 0.853 162 Q CA 0.042 55.844 55.803 -0.001 0.000 0.951 162 Q CB 0.680 29.418 28.738 -0.001 0.000 1.114 162 Q HN 0.622 nan 8.270 nan 0.000 0.523 167 Q N 1.624 121.433 119.800 0.016 0.000 2.013 167 Q HA 0.029 4.369 4.340 -0.000 0.000 0.195 167 Q C 1.405 177.423 176.000 0.030 0.000 0.974 167 Q CA 0.914 56.730 55.803 0.022 0.000 0.826 167 Q CB 0.314 29.062 28.738 0.018 0.000 0.895 167 Q HN -0.083 nan 8.270 nan 0.000 0.448 168 K N 0.998 121.414 120.400 0.027 0.000 2.034 168 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 168 K C 1.910 178.542 176.600 0.052 0.000 1.051 168 K CA 1.978 58.287 56.287 0.037 0.000 0.931 168 K CB -0.416 32.098 32.500 0.025 0.000 0.715 168 K HN 0.417 nan 8.250 nan 0.000 0.446 169 E N 0.772 120.990 120.200 0.030 0.000 2.070 169 E HA -0.221 4.128 4.350 -0.000 0.000 0.197 169 E C 2.103 178.741 176.600 0.065 0.000 1.004 169 E CA 1.237 57.653 56.400 0.027 0.000 0.805 169 E CB -0.126 29.573 29.700 -0.002 0.000 0.744 169 E HN 0.400 nan 8.360 nan 0.000 0.451 170 Q N 0.205 120.038 119.800 0.055 0.000 2.488 170 Q HA -0.110 4.230 4.340 -0.000 0.000 0.211 170 Q C 1.592 177.638 176.000 0.076 0.000 0.967 170 Q CA 0.509 56.352 55.803 0.065 0.000 0.926 170 Q CB 0.158 28.924 28.738 0.046 0.000 0.992 170 Q HN 0.350 nan 8.270 nan 0.000 0.506 171 E N -0.207 120.041 120.200 0.079 0.000 2.011 171 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 171 E C 0.519 177.181 176.600 0.103 0.000 0.980 171 E CA 0.305 56.749 56.400 0.074 0.000 0.814 171 E CB -0.116 29.622 29.700 0.063 0.000 0.775 171 E HN 0.351 nan 8.360 nan 0.000 0.454 175 N N 1.624 120.375 118.700 0.086 0.000 2.216 175 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 175 N C 1.483 177.050 175.510 0.095 0.000 1.017 175 N CA 1.991 55.068 53.050 0.044 0.000 0.861 175 N CB -0.295 38.180 38.487 -0.020 0.000 0.986 175 N HN 0.634 nan 8.380 nan 0.000 0.428 176 W N 1.874 123.144 121.300 -0.051 0.000 2.341 176 W HA -0.118 4.542 4.660 -0.000 0.000 0.283 176 W C 1.849 178.364 176.519 -0.007 0.000 1.215 176 W CA 0.762 58.096 57.345 -0.018 0.000 1.211 176 W CB -0.492 29.002 29.460 0.057 0.000 1.131 176 W HN -0.134 nan 8.180 nan 0.000 0.552 177 V N 0.764 120.673 119.914 -0.009 0.000 2.287 177 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 177 V C 2.325 178.337 176.094 -0.137 0.000 1.053 177 V CA 2.372 64.588 62.300 -0.140 0.000 1.027 177 V CB -0.987 30.805 31.823 -0.052 0.000 0.646 177 V HN 0.177 nan 8.190 nan 0.000 0.447 178 E N 0.217 120.379 120.200 -0.064 0.000 2.021 178 E HA -0.296 4.054 4.350 -0.000 0.000 0.200 178 E C 2.283 178.840 176.600 -0.072 0.000 1.015 178 E CA 1.583 57.951 56.400 -0.054 0.000 0.824 178 E CB -0.270 29.415 29.700 -0.025 0.000 0.762 178 E HN 0.508 nan 8.360 nan 0.000 0.454 179 K N 0.367 120.732 120.400 -0.059 0.000 2.362 179 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 179 K C 2.028 178.567 176.600 -0.101 0.000 1.046 179 K CA 0.520 56.780 56.287 -0.044 0.000 0.952 179 K CB 0.075 32.592 32.500 0.028 0.000 0.753 179 K HN -0.007 nan 8.250 nan 0.000 0.466 180 R N -0.354 120.015 120.500 -0.219 0.000 2.280 180 R HA 0.036 4.376 4.340 -0.000 0.000 0.195 180 R C 1.602 177.797 176.300 -0.176 0.000 0.935 180 R CA 0.267 56.211 56.100 -0.260 0.000 1.033 180 R CB 0.525 30.520 30.300 -0.508 0.000 0.964 180 R HN -0.016 nan 8.270 nan 0.000 0.489 181 V N -0.482 119.348 119.914 -0.140 0.000 3.307 181 V HA -0.035 4.085 4.120 -0.000 0.000 0.253 181 V C 1.870 177.924 176.094 -0.066 0.000 1.149 181 V CA 0.688 62.930 62.300 -0.097 0.000 1.112 181 V CB 0.690 32.462 31.823 -0.086 0.000 0.777 181 V HN 0.010 nan 8.190 nan 0.000 0.464 182 V N -0.072 119.806 119.914 -0.059 0.000 3.041 182 V HA -0.159 3.961 4.120 -0.000 0.000 0.260 182 V C 2.283 178.355 176.094 -0.036 0.000 1.105 182 V CA 1.505 63.781 62.300 -0.039 0.000 1.125 182 V CB -0.375 31.430 31.823 -0.030 0.000 0.730 182 V HN 0.575 nan 8.190 nan 0.000 0.479 183 Q N -0.163 119.610 119.800 -0.047 0.000 2.354 183 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 183 Q C 2.413 178.389 176.000 -0.040 0.000 0.933 183 Q CA 1.336 57.116 55.803 -0.038 0.000 0.901 183 Q CB 0.070 28.783 28.738 -0.042 0.000 1.007 183 Q HN 0.805 nan 8.270 nan 0.000 0.495 184 S N 0.486 116.155 115.700 -0.051 0.000 2.414 184 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 184 S C 1.999 176.579 174.600 -0.034 0.000 1.022 184 S CA 0.696 58.868 58.200 -0.047 0.000 0.958 184 S CB -0.414 62.751 63.200 -0.059 0.000 0.797 184 S HN 0.495 nan 8.310 nan 0.000 0.493 185 I N 1.208 121.759 120.570 -0.032 0.000 2.494 185 I HA 0.131 4.301 4.170 -0.000 0.000 0.250 185 I C 1.484 177.589 176.117 -0.019 0.000 1.112 185 I CA 0.174 61.460 61.300 -0.024 0.000 1.438 185 I CB -1.006 36.980 38.000 -0.024 0.000 1.111 185 I HN 0.327 nan 8.210 nan 0.000 0.431 194 I N 1.084 121.648 120.570 -0.010 0.000 3.528 194 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 194 I C 1.540 177.651 176.117 -0.010 0.000 1.281 194 I CA 0.701 61.995 61.300 -0.010 0.000 1.269 194 I CB -0.460 37.533 38.000 -0.012 0.000 1.013 194 I HN 0.290 nan 8.210 nan 0.000 0.512 195 A N 2.612 125.426 122.820 -0.010 0.000 1.972 195 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 195 A C 2.241 179.821 177.584 -0.008 0.000 1.467 195 A CA 0.429 52.460 52.037 -0.009 0.000 0.631 195 A CB -0.406 18.588 19.000 -0.009 0.000 1.143 195 A HN 0.324 nan 8.150 nan 0.000 0.502 196 K N -0.118 120.278 120.400 -0.007 0.000 2.242 196 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 196 K C 1.960 178.556 176.600 -0.006 0.000 1.045 196 K CA 1.261 57.544 56.287 -0.006 0.000 0.930 196 K CB -0.830 31.667 32.500 -0.005 0.000 0.726 196 K HN 0.555 nan 8.250 nan 0.000 0.462 197 C N 1.182 120.479 119.300 -0.006 0.000 5.905 197 C HA -0.143 4.317 4.460 -0.000 0.000 0.292 197 C C 2.564 177.551 174.990 -0.006 0.000 1.194 197 C CA 0.891 59.905 59.018 -0.006 0.000 1.917 197 C CB -0.995 26.741 27.740 -0.007 0.000 1.919 197 C HN 0.470 nan 8.230 nan 0.000 0.365 198 I N 1.835 122.401 120.570 -0.007 0.000 2.367 198 I HA -0.252 3.918 4.170 -0.000 0.000 0.256 198 I C 2.368 178.481 176.117 -0.006 0.000 1.132 198 I CA 2.073 63.369 61.300 -0.007 0.000 1.397 198 I CB -1.040 36.955 38.000 -0.008 0.000 1.074 198 I HN 0.429 nan 8.210 nan 0.000 0.435 199 A N 0.710 123.527 122.820 -0.006 0.000 1.930 199 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 199 A C 1.975 179.556 177.584 -0.005 0.000 1.176 199 A CA 1.320 53.354 52.037 -0.006 0.000 0.632 199 A CB -0.413 18.584 19.000 -0.006 0.000 0.819 199 A HN 0.356 nan 8.150 nan 0.000 0.445 200 D N 0.015 120.413 120.400 -0.005 0.000 2.350 200 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 200 D C 1.097 177.395 176.300 -0.004 0.000 0.968 200 D CA 0.623 54.621 54.000 -0.004 0.000 0.894 200 D CB -0.037 40.760 40.800 -0.004 0.000 0.909 200 D HN 0.425 nan 8.370 nan 0.000 0.520 201 L N 0.205 121.425 121.223 -0.004 0.000 2.645 201 L HA 0.068 4.408 4.340 -0.000 0.000 0.234 201 L C 1.874 178.742 176.870 -0.004 0.000 1.165 201 L CA 0.186 55.023 54.840 -0.004 0.000 0.944 201 L CB 0.123 42.179 42.059 -0.004 0.000 1.149 201 L HN -0.162 nan 8.230 nan 0.000 0.446 202 K N -0.100 120.298 120.400 -0.004 0.000 2.218 202 K HA 0.128 4.448 4.320 -0.000 0.000 0.214 202 K C 1.849 178.447 176.600 -0.003 0.000 1.033 202 K CA 0.179 56.464 56.287 -0.004 0.000 0.949 202 K CB -0.061 32.437 32.500 -0.004 0.000 0.993 202 K HN 0.027 nan 8.250 nan 0.000 0.464 203 L N 1.928 123.149 121.223 -0.003 0.000 2.058 203 L HA -0.338 4.002 4.340 -0.000 0.000 0.226 203 L C 2.335 179.204 176.870 -0.003 0.000 1.089 203 L CA 1.560 56.398 54.840 -0.003 0.000 0.799 203 L CB -0.865 41.192 42.059 -0.003 0.000 0.900 203 L HN 0.209 nan 8.230 nan 0.000 0.442 204 L N -0.874 120.348 121.223 -0.003 0.000 1.915 204 L HA -0.273 4.067 4.340 -0.000 0.000 0.225 204 L C 2.773 179.641 176.870 -0.002 0.000 1.084 204 L CA 1.798 56.637 54.840 -0.002 0.000 0.788 204 L CB -1.314 40.743 42.059 -0.003 0.000 0.892 204 L HN 0.419 nan 8.230 nan 0.000 0.434 205 S N -0.074 115.625 115.700 -0.002 0.000 2.407 205 S HA -0.337 4.133 4.470 -0.000 0.000 0.244 205 S C 1.934 176.532 174.600 -0.002 0.000 1.077 205 S CA 1.816 60.014 58.200 -0.002 0.000 1.159 205 S CB -0.755 62.443 63.200 -0.003 0.000 1.045 205 S HN 0.294 nan 8.310 nan 0.000 0.438 206 K N 1.882 122.280 120.400 -0.002 0.000 2.032 206 K HA -0.127 4.193 4.320 -0.000 0.000 0.218 206 K C 1.179 177.778 176.600 -0.002 0.000 1.054 206 K CA 1.528 57.813 56.287 -0.002 0.000 0.941 206 K CB -0.546 31.953 32.500 -0.002 0.000 0.720 206 K HN 0.593 nan 8.250 nan 0.000 0.449 207 K N 0.000 120.399 120.400 -0.002 0.000 0.000 207 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 207 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 207 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 207 K HN 0.000 nan 8.250 nan 0.000 0.000