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 3ld0_1_L DATA FIRST_RESID 201 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.299 176.300 -0.002 0.000 1.140 201 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 201 M CB 0.000 32.600 32.600 0.000 0.000 1.302 202 V N 4.183 124.096 119.914 -0.003 0.000 2.332 202 V HA -0.077 4.043 4.120 0.000 0.000 0.248 202 V C 0.753 176.844 176.094 -0.005 0.000 1.055 202 V CA 1.617 63.914 62.300 -0.005 0.000 1.038 202 V CB -0.317 31.501 31.823 -0.007 0.000 0.651 202 V HN 0.683 nan 8.190 nan 0.000 0.450 203 I N 0.013 120.582 120.570 -0.003 0.000 2.476 203 I HA 0.575 4.745 4.170 0.000 0.000 0.281 203 I C -0.099 176.020 176.117 0.002 0.000 1.040 203 I CA -0.322 60.977 61.300 -0.001 0.000 1.094 203 I CB 1.468 39.467 38.000 -0.001 0.000 1.219 203 I HN 0.112 nan 8.210 nan 0.000 0.450 204 A N 4.021 126.842 122.820 0.002 0.000 2.264 204 A HA 0.499 4.819 4.320 0.000 0.000 0.304 204 A C 1.222 178.809 177.584 0.005 0.000 1.100 204 A CA -0.269 51.770 52.037 0.003 0.000 0.839 204 A CB 0.635 19.636 19.000 0.002 0.000 1.121 204 A HN 0.720 nan 8.150 nan 0.000 0.496 205 T N 0.869 115.427 114.554 0.006 0.000 2.685 205 T HA -0.196 4.155 4.350 0.000 0.000 0.268 205 T C 1.240 175.944 174.700 0.007 0.000 1.034 205 T CA 2.306 64.411 62.100 0.007 0.000 1.149 205 T CB -0.438 68.434 68.868 0.007 0.000 0.860 205 T HN 0.904 nan 8.240 nan 0.000 0.449 206 D N 0.954 121.357 120.400 0.005 0.000 2.378 206 D HA -0.063 4.577 4.640 0.000 0.000 0.227 206 D C 1.130 177.433 176.300 0.004 0.000 1.012 206 D CA 0.465 54.468 54.000 0.004 0.000 0.905 206 D CB -0.331 40.471 40.800 0.003 0.000 0.895 206 D HN 0.279 nan 8.370 nan 0.000 0.532 207 D N -0.227 120.176 120.400 0.004 0.000 2.354 207 D HA 0.101 4.741 4.640 0.000 0.000 0.209 207 D C 1.855 178.158 176.300 0.006 0.000 1.015 207 D CA 0.221 54.223 54.000 0.003 0.000 0.867 207 D CB 0.696 41.497 40.800 0.002 0.000 0.933 207 D HN 0.330 nan 8.370 nan 0.000 0.520 208 L N 0.105 121.333 121.223 0.008 0.000 2.500 208 L HA 0.200 4.540 4.340 0.000 0.000 0.219 208 L C 0.753 177.631 176.870 0.013 0.000 1.057 208 L CA 0.230 55.078 54.840 0.013 0.000 0.854 208 L CB 0.377 42.445 42.059 0.016 0.000 1.078 208 L HN -0.071 nan 8.230 nan 0.000 0.480 209 E N -0.340 119.866 120.200 0.011 0.000 2.413 209 E HA 0.540 4.890 4.350 0.000 0.000 0.277 209 E C -1.119 175.485 176.600 0.008 0.000 0.958 209 E CA -0.795 55.612 56.400 0.010 0.000 0.779 209 E CB 2.253 31.959 29.700 0.012 0.000 1.278 209 E HN -0.070 nan 8.360 nan 0.000 0.456 210 T N -1.569 112.989 114.554 0.007 0.000 2.900 210 T HA 0.385 4.735 4.350 0.000 0.000 0.303 210 T C -0.194 174.509 174.700 0.005 0.000 1.142 210 T CA -0.785 61.318 62.100 0.005 0.000 1.007 210 T CB 1.333 70.203 68.868 0.004 0.000 1.156 210 T HN 0.385 nan 8.240 nan 0.000 0.490 211 T N 1.676 116.233 114.554 0.004 0.000 2.933 211 T HA 0.078 4.428 4.350 0.000 0.000 0.306 211 T C 0.798 175.500 174.700 0.004 0.000 1.045 211 T CA -0.183 61.920 62.100 0.004 0.000 1.143 211 T CB -0.317 68.553 68.868 0.003 0.000 1.003 211 T HN 0.975 nan 8.240 nan 0.000 0.540 212 C N 8.112 127.415 119.300 0.004 0.000 2.651 212 C HA 0.214 4.674 4.460 0.000 0.000 0.410 212 C C -0.348 174.644 174.990 0.003 0.000 1.372 212 C CA -1.830 57.191 59.018 0.004 0.000 1.707 212 C CB -0.071 27.672 27.740 0.005 0.000 2.501 212 C HN 0.694 nan 8.230 nan 0.000 0.598 213 P HA -0.051 nan 4.420 nan 0.000 0.222 213 P C 0.772 178.073 177.300 0.002 0.000 1.153 213 P CA 1.456 64.558 63.100 0.003 0.000 0.798 213 P CB 0.148 31.849 31.700 0.002 0.000 0.796 214 N N 0.399 119.101 118.700 0.003 0.000 2.135 214 N HA -0.094 4.646 4.740 0.000 0.000 0.186 214 N C 1.811 177.323 175.510 0.003 0.000 1.027 214 N CA 1.674 54.726 53.050 0.003 0.000 0.849 214 N CB -1.058 37.431 38.487 0.003 0.000 1.002 214 N HN 0.336 nan 8.380 nan 0.000 0.425 215 C N -1.586 117.715 119.300 0.003 0.000 2.906 215 C HA 0.424 4.884 4.460 0.000 0.000 0.274 215 C C 0.817 175.809 174.990 0.003 0.000 1.257 215 C CA -0.683 58.337 59.018 0.003 0.000 1.695 215 C CB -1.268 26.474 27.740 0.003 0.000 1.958 215 C HN 0.467 nan 8.230 nan 0.000 0.619 216 N N 0.713 119.415 118.700 0.003 0.000 2.725 216 N HA -0.083 4.657 4.740 0.000 0.000 0.249 216 N C 0.934 176.446 175.510 0.003 0.000 1.103 216 N CA 1.639 54.690 53.050 0.003 0.000 0.707 216 N CB -1.381 37.107 38.487 0.002 0.000 1.043 216 N HN 1.643 nan 8.380 nan 0.000 0.553 217 G N -2.713 106.089 108.800 0.003 0.000 2.213 217 G HA2 -0.306 3.654 3.960 0.000 0.000 0.236 217 G HA3 -0.306 3.654 3.960 0.000 0.000 0.236 217 G C 0.923 175.825 174.900 0.004 0.000 0.991 217 G CA 0.972 46.074 45.100 0.004 0.000 0.629 217 G HN 1.478 nan 8.290 nan 0.000 0.517 218 S N 0.248 115.950 115.700 0.003 0.000 2.489 218 S HA 0.355 4.825 4.470 0.000 0.000 0.228 218 S C 2.470 177.072 174.600 0.003 0.000 0.995 218 S CA 1.645 59.847 58.200 0.003 0.000 0.934 218 S CB -0.145 63.056 63.200 0.003 0.000 0.771 218 S HN 2.412 nan 8.310 nan 0.000 0.522 219 G N 1.306 110.108 108.800 0.004 0.000 2.168 219 G HA2 -0.240 3.720 3.960 0.000 0.000 0.263 219 G HA3 -0.240 3.720 3.960 0.000 0.000 0.263 219 G C 0.092 174.994 174.900 0.004 0.000 0.977 219 G CA 0.359 45.462 45.100 0.004 0.000 0.659 219 G HN 0.566 nan 8.290 nan 0.000 0.533 220 R N 0.084 120.586 120.500 0.003 0.000 2.778 220 R HA 0.702 5.042 4.340 0.000 0.000 0.277 220 R C -0.249 176.053 176.300 0.003 0.000 0.977 220 R CA -0.845 55.256 56.100 0.003 0.000 0.950 220 R CB 1.541 31.842 30.300 0.003 0.000 1.165 220 R HN 0.438 nan 8.270 nan 0.000 0.474 221 E N 1.837 122.039 120.200 0.003 0.000 3.544 221 E HA 0.090 4.440 4.350 0.000 0.000 0.264 221 E C -0.826 175.775 176.600 0.002 0.000 1.225 221 E CA -0.242 56.160 56.400 0.002 0.000 1.045 221 E CB 0.529 30.231 29.700 0.002 0.000 1.338 221 E HN 0.304 nan 8.360 nan 0.000 0.395 222 E N 2.224 122.425 120.200 0.002 0.000 2.760 222 E HA -0.078 4.272 4.350 0.000 0.000 0.268 222 E C -1.574 175.027 176.600 0.002 0.000 0.935 222 E CA -0.367 56.034 56.400 0.002 0.000 0.960 222 E CB 0.374 30.075 29.700 0.002 0.000 0.931 222 E HN 0.442 nan 8.360 nan 0.000 0.483 223 P HA 0.166 nan 4.420 nan 0.000 0.254 223 P C -0.284 177.017 177.300 0.002 0.000 1.494 223 P CA 0.170 63.271 63.100 0.002 0.000 0.961 223 P CB 0.706 32.407 31.700 0.002 0.000 1.493 224 E N 1.297 121.498 120.200 0.002 0.000 2.249 224 E HA 0.416 4.766 4.350 0.000 0.000 0.263 224 E C -2.610 173.991 176.600 0.003 0.000 0.950 224 E CA -2.494 53.907 56.400 0.002 0.000 0.827 224 E CB 1.006 30.707 29.700 0.002 0.000 1.220 224 E HN 0.088 nan 8.360 nan 0.000 0.411 225 P HA 0.015 nan 4.420 nan 0.000 0.271 225 P C 0.179 177.481 177.300 0.003 0.000 1.218 225 P CA -0.328 62.774 63.100 0.003 0.000 0.780 225 P CB 0.571 32.273 31.700 0.004 0.000 0.901 226 C N 5.281 124.583 119.300 0.004 0.000 2.633 226 C HA 0.115 4.575 4.460 0.000 0.000 0.415 226 C C -0.912 174.081 174.990 0.004 0.000 1.393 226 C CA -1.181 57.839 59.018 0.004 0.000 1.700 226 C CB -0.988 26.755 27.740 0.004 0.000 2.541 226 C HN 0.452 nan 8.230 nan 0.000 0.603 227 P HA -0.054 nan 4.420 nan 0.000 0.225 227 P C 1.391 178.694 177.300 0.005 0.000 1.156 227 P CA 1.164 64.266 63.100 0.004 0.000 0.787 227 P CB -0.041 31.661 31.700 0.004 0.000 0.802 228 K N 0.122 120.525 120.400 0.005 0.000 2.062 228 K HA -0.078 4.242 4.320 0.000 0.000 0.205 228 K C 1.423 178.027 176.600 0.006 0.000 1.051 228 K CA 1.801 58.091 56.287 0.005 0.000 0.941 228 K CB -0.181 32.322 32.500 0.005 0.000 0.719 228 K HN 0.249 nan 8.250 nan 0.000 0.440 229 C N -0.119 119.185 119.300 0.006 0.000 3.183 229 C HA 0.396 4.856 4.460 0.000 0.000 0.285 229 C C 0.948 175.943 174.990 0.007 0.000 1.313 229 C CA -0.828 58.195 59.018 0.007 0.000 1.711 229 C CB -0.502 27.242 27.740 0.007 0.000 2.135 229 C HN 0.566 nan 8.230 nan 0.000 0.651 230 L N 1.614 122.841 121.223 0.007 0.000 3.634 230 L HA -0.176 4.165 4.340 0.000 0.000 0.423 230 L C 1.150 178.024 176.870 0.006 0.000 1.253 230 L CA 1.391 56.235 54.840 0.007 0.000 0.885 230 L CB -1.662 40.401 42.059 0.008 0.000 1.789 230 L HN 1.242 nan 8.230 nan 0.000 0.904 231 G N -0.363 108.440 108.800 0.006 0.000 2.184 231 G HA2 -0.377 3.583 3.960 0.000 0.000 0.264 231 G HA3 -0.377 3.583 3.960 0.000 0.000 0.264 231 G C 1.042 175.945 174.900 0.005 0.000 0.975 231 G CA 0.628 45.731 45.100 0.005 0.000 0.642 231 G HN 0.546 nan 8.290 nan 0.000 0.536 232 K N -0.069 120.334 120.400 0.006 0.000 2.305 232 K HA 0.313 4.633 4.320 0.000 0.000 0.199 232 K C 2.068 178.672 176.600 0.006 0.000 1.047 232 K CA 0.780 57.071 56.287 0.007 0.000 0.976 232 K CB -0.076 32.429 32.500 0.008 0.000 0.765 232 K HN 1.312 nan 8.250 nan 0.000 0.474 233 G N 1.313 110.117 108.800 0.006 0.000 2.159 233 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 233 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 233 G C 0.028 174.931 174.900 0.006 0.000 0.977 233 G CA 0.343 45.446 45.100 0.005 0.000 0.652 233 G HN 0.277 nan 8.290 nan 0.000 0.531 234 V N -1.826 118.093 119.914 0.007 0.000 3.087 234 V HA 0.876 4.996 4.120 0.000 0.000 0.306 234 V C -0.011 176.088 176.094 0.008 0.000 1.187 234 V CA -1.028 61.276 62.300 0.007 0.000 0.999 234 V CB 2.068 33.896 31.823 0.008 0.000 1.049 234 V HN 1.160 nan 8.190 nan 0.000 0.431 235 I N 0.604 121.178 120.570 0.008 0.000 2.693 235 I HA 0.715 4.885 4.170 0.000 0.000 0.303 235 I C -0.559 175.564 176.117 0.010 0.000 1.025 235 I CA -1.082 60.223 61.300 0.009 0.000 1.086 235 I CB 2.022 40.026 38.000 0.007 0.000 1.268 235 I HN 0.624 nan 8.210 nan 0.000 0.440 236 L N 3.191 124.421 121.223 0.012 0.000 2.436 236 L HA 0.377 4.717 4.340 0.000 0.000 0.265 236 L C 0.938 177.815 176.870 0.011 0.000 1.168 236 L CA -0.372 54.477 54.840 0.014 0.000 0.815 236 L CB 1.340 43.411 42.059 0.020 0.000 1.109 236 L HN 0.847 nan 8.230 nan 0.000 0.462 237 T N -1.382 113.179 114.554 0.010 0.000 2.849 237 T HA 0.414 4.764 4.350 0.000 0.000 0.276 237 T C 1.082 175.786 174.700 0.006 0.000 0.971 237 T CA -0.149 61.955 62.100 0.007 0.000 0.949 237 T CB 1.375 70.247 68.868 0.005 0.000 1.093 237 T HN 0.603 nan 8.240 nan 0.000 0.545 238 A N -0.065 122.756 122.820 0.002 0.000 1.902 238 A HA -0.072 4.248 4.320 0.000 0.000 0.217 238 A C 2.390 179.976 177.584 0.002 0.000 1.181 238 A CA 1.956 53.992 52.037 -0.002 0.000 0.623 238 A CB -1.274 17.722 19.000 -0.007 0.000 0.818 238 A HN 0.859 nan 8.150 nan 0.000 0.443 239 Q N -0.036 119.766 119.800 0.003 0.000 2.079 239 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 239 Q C 1.924 177.934 176.000 0.018 0.000 0.974 239 Q CA 2.146 57.952 55.803 0.005 0.000 0.840 239 Q CB -0.989 27.749 28.738 0.001 0.000 0.898 239 Q HN 0.473 nan 8.270 nan 0.000 0.430 240 G N -0.612 108.200 108.800 0.020 0.000 2.422 240 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 240 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 240 G C 1.567 176.494 174.900 0.046 0.000 1.146 240 G CA 0.939 46.058 45.100 0.031 0.000 0.769 240 G HN 0.445 nan 8.290 nan 0.000 0.547 241 S N -0.290 115.433 115.700 0.039 0.000 2.371 241 S HA -0.087 4.383 4.470 0.000 0.000 0.224 241 S C 2.512 177.160 174.600 0.080 0.000 1.029 241 S CA 2.020 60.251 58.200 0.052 0.000 0.978 241 S CB -0.509 62.705 63.200 0.023 0.000 0.833 241 S HN 0.339 nan 8.310 nan 0.000 0.466 242 T N 2.666 117.253 114.554 0.055 0.000 2.746 242 T HA 0.017 4.368 4.350 0.000 0.000 0.267 242 T C 1.688 176.472 174.700 0.139 0.000 1.039 242 T CA 1.448 63.590 62.100 0.071 0.000 1.142 242 T CB -0.335 68.546 68.868 0.022 0.000 0.866 242 T HN 0.304 nan 8.240 nan 0.000 0.444 243 L N 0.064 121.353 121.223 0.109 0.000 2.044 243 L HA 0.004 4.344 4.340 0.000 0.000 0.205 243 L C 2.422 179.412 176.870 0.201 0.000 1.075 243 L CA 0.702 55.631 54.840 0.147 0.000 0.747 243 L CB -0.460 41.652 42.059 0.088 0.000 0.903 243 L HN 0.214 nan 8.230 nan 0.000 0.435 244 L N -0.712 120.598 121.223 0.144 0.000 2.046 244 L HA -0.270 4.070 4.340 0.000 0.000 0.208 244 L C 2.686 179.632 176.870 0.126 0.000 1.077 244 L CA 1.812 56.720 54.840 0.115 0.000 0.747 244 L CB -0.838 41.270 42.059 0.082 0.000 0.896 244 L HN 0.287 nan 8.230 nan 0.000 0.432 245 H N -1.329 117.785 119.070 0.073 0.000 2.319 245 H HA -0.266 4.291 4.556 0.000 0.000 0.299 245 H C 2.153 177.531 175.328 0.083 0.000 1.092 245 H CA 2.370 58.451 56.048 0.054 0.000 1.302 245 H CB -0.299 29.496 29.762 0.056 0.000 1.373 245 H HN 0.458 nan 8.280 nan 0.000 0.497 246 F N 1.418 121.432 119.950 0.107 0.000 2.069 246 F HA -0.236 4.290 4.527 -0.000 0.000 0.298 246 F C 2.430 178.277 175.800 0.079 0.000 1.113 246 F CA 1.283 59.352 58.000 0.114 0.000 1.214 246 F CB -0.579 38.497 39.000 0.128 0.000 0.978 246 F HN 0.063 nan 8.300 nan 0.000 0.474 247 I N 1.007 121.572 120.570 -0.007 0.000 2.127 247 I HA -0.313 3.857 4.170 0.000 0.000 0.241 247 I C 2.304 178.286 176.117 -0.225 0.000 1.075 247 I CA 1.686 62.895 61.300 -0.152 0.000 1.334 247 I CB -1.454 36.554 38.000 0.014 0.000 1.040 247 I HN 0.248 nan 8.210 nan 0.000 0.405 248 K N 0.477 120.761 120.400 -0.193 0.000 2.057 248 K HA -0.222 4.098 4.320 0.000 0.000 0.207 248 K C 2.125 178.456 176.600 -0.448 0.000 1.049 248 K CA 1.378 57.521 56.287 -0.241 0.000 0.931 248 K CB -0.210 32.181 32.500 -0.181 0.000 0.714 248 K HN 0.242 nan 8.250 nan 0.000 0.440 249 K N 0.488 120.553 120.400 -0.559 0.000 2.057 249 K HA -0.168 4.152 4.320 0.000 0.000 0.207 249 K C 1.670 177.675 176.600 -0.991 0.000 1.049 249 K CA 1.376 57.191 56.287 -0.786 0.000 0.931 249 K CB 0.062 32.109 32.500 -0.755 0.000 0.714 249 K HN 0.335 nan 8.250 nan 0.000 0.440 250 H N -0.908 117.808 119.070 -0.590 0.000 2.563 250 H HA 0.121 4.677 4.556 0.000 0.000 0.264 250 H C 1.789 176.944 175.328 -0.288 0.000 0.957 250 H CA 0.680 56.460 56.048 -0.446 0.000 1.173 250 H CB 0.582 30.040 29.762 -0.508 0.000 1.420 250 H HN 0.228 nan 8.280 nan 0.000 0.551 251 I N -1.184 119.261 120.570 -0.209 0.000 3.300 251 I HA -0.052 4.118 4.170 0.000 0.000 0.279 251 I C 0.858 177.003 176.117 0.047 0.000 1.172 251 I CA 0.489 61.756 61.300 -0.055 0.000 1.431 251 I CB 0.390 38.353 38.000 -0.061 0.000 1.240 251 I HN 0.174 nan 8.210 nan 0.000 0.453 252 H N -0.227 118.782 119.070 -0.103 0.000 4.734 252 H HA -0.175 4.381 4.556 0.000 0.000 0.069 252 H C 0.500 175.788 175.328 -0.066 0.000 0.612 252 H CA 1.531 57.523 56.048 -0.093 0.000 0.945 252 H CB -0.922 28.792 29.762 -0.081 0.000 0.420 252 H HN 0.444 nan 8.280 nan 0.000 0.803 253 E N 0.000 120.250 120.200 0.083 0.000 0.000 253 E HA 0.000 4.350 4.350 0.000 0.000 0.000 253 E CA 0.000 56.420 56.400 0.033 0.000 0.000 253 E CB 0.000 29.715 29.700 0.026 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000