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 1t9o_1_A DATA FIRST_RESID 201 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGGGKDQFE DATA SEQUENCE EVE 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 0.000 176.360 176.300 0.100 0.000 1.140 201 M CA 0.000 55.361 55.300 0.101 0.000 0.988 201 M CB 0.000 32.660 32.600 0.100 0.000 1.302 202 K N 2.145 122.635 120.400 0.151 0.000 2.087 202 K HA 0.567 4.889 4.320 0.004 0.000 0.255 202 K C -0.610 176.084 176.600 0.156 0.000 0.988 202 K CA -0.276 56.066 56.287 0.091 0.000 0.915 202 K CB 1.164 33.674 32.500 0.017 0.000 1.043 202 K HN 0.403 nan 8.250 nan 0.000 0.457 203 K N 1.598 122.017 120.400 0.030 0.000 2.154 203 K HA 0.247 4.570 4.320 0.004 0.000 0.264 203 K C -0.835 175.752 176.600 -0.022 0.000 1.008 203 K CA -0.336 55.992 56.287 0.069 0.000 0.937 203 K CB 0.604 33.092 32.500 -0.020 0.000 1.002 203 K HN 0.361 nan 8.250 nan 0.000 0.469 204 Y N -0.381 119.946 120.300 0.044 0.000 2.462 204 Y HA 0.266 4.817 4.550 0.003 0.000 0.346 204 Y C 0.205 176.197 175.900 0.153 0.000 0.976 204 Y CA -0.649 57.437 58.100 -0.024 0.000 1.044 204 Y CB 2.520 40.693 38.460 -0.478 0.000 1.230 204 Y HN 0.472 nan 8.280 nan 0.000 0.455 205 T N 1.683 116.351 114.554 0.190 0.000 2.863 205 T HA 0.289 4.641 4.350 0.004 0.000 0.285 205 T C -1.023 173.528 174.700 -0.248 0.000 1.009 205 T CA -0.507 61.627 62.100 0.056 0.000 0.989 205 T CB 0.489 69.333 68.868 -0.040 0.000 1.004 205 T HN 0.854 nan 8.240 nan 0.000 0.455 206 C N 5.245 124.176 119.300 -0.615 0.000 2.624 206 C HA 0.375 4.838 4.460 0.004 0.000 0.397 206 C C 2.218 176.984 174.990 -0.372 0.000 1.331 206 C CA 0.381 58.804 59.018 -0.992 0.000 1.716 206 C CB -1.141 26.162 27.740 -0.728 0.000 2.452 206 C HN 1.038 nan 8.230 nan 0.000 0.586 207 T N 2.540 116.932 114.554 -0.270 0.000 3.160 207 T HA -0.038 4.315 4.350 0.004 0.000 0.257 207 T C 1.307 175.952 174.700 -0.092 0.000 1.147 207 T CA 1.013 63.039 62.100 -0.124 0.000 1.064 207 T CB -0.110 68.720 68.868 -0.063 0.000 0.949 207 T HN 0.575 nan 8.240 nan 0.000 0.526 208 V N 1.140 120.987 119.914 -0.112 0.000 2.426 208 V HA 0.005 4.127 4.120 0.004 0.000 0.242 208 V C 2.888 178.950 176.094 -0.053 0.000 1.036 208 V CA 1.296 63.556 62.300 -0.066 0.000 1.044 208 V CB 0.027 31.815 31.823 -0.057 0.000 0.688 208 V HN 0.905 nan 8.190 nan 0.000 0.462 209 C N -1.308 117.956 119.300 -0.060 0.000 3.403 209 C HA 0.677 5.140 4.460 0.004 0.000 0.317 209 C C 1.875 176.864 174.990 -0.001 0.000 1.346 209 C CA 0.141 59.147 59.018 -0.020 0.000 1.743 209 C CB 0.262 28.001 27.740 -0.002 0.000 2.308 209 C HN 0.854 nan 8.230 nan 0.000 0.675 210 G N 0.147 108.932 108.800 -0.024 0.000 2.175 210 G HA2 -0.283 3.679 3.960 0.004 0.000 0.244 210 G HA3 -0.283 3.679 3.960 0.004 0.000 0.244 210 G C -0.064 174.856 174.900 0.034 0.000 0.982 210 G CA 0.256 45.348 45.100 -0.013 0.000 0.641 210 G HN 1.078 nan 8.290 nan 0.000 0.527 211 Y N 0.687 120.973 120.300 -0.023 0.000 2.811 211 Y HA 0.337 4.889 4.550 0.004 0.000 0.334 211 Y C 0.520 176.502 175.900 0.137 0.000 1.247 211 Y CA 0.417 58.560 58.100 0.072 0.000 1.526 211 Y CB 0.343 38.879 38.460 0.127 0.000 1.284 211 Y HN 0.436 nan 8.280 nan 0.000 0.586 212 I N 8.202 128.382 120.570 -0.650 0.000 2.382 212 I HA 0.253 4.425 4.170 0.004 0.000 0.286 212 I C -1.787 173.970 176.117 -0.599 0.000 1.002 212 I CA -0.832 60.224 61.300 -0.408 0.000 1.135 212 I CB 0.469 38.346 38.000 -0.204 0.000 1.288 212 I HN 0.603 nan 8.210 nan 0.000 0.448 213 Y N 8.054 128.295 120.300 -0.098 0.000 2.436 213 Y HA 0.415 4.968 4.550 0.004 0.000 0.343 213 Y C -0.338 175.623 175.900 0.101 0.000 1.008 213 Y CA -0.092 58.113 58.100 0.175 0.000 1.241 213 Y CB 0.321 39.079 38.460 0.496 0.000 1.153 213 Y HN 0.673 nan 8.280 nan 0.000 0.521 214 N N 8.918 127.249 118.700 -0.616 0.000 2.446 214 N HA 0.312 5.054 4.740 0.004 0.000 0.265 214 N C -2.156 172.940 175.510 -0.690 0.000 0.975 214 N CA -2.652 50.127 53.050 -0.451 0.000 0.928 214 N CB 1.815 40.152 38.487 -0.250 0.000 1.160 214 N HN 0.366 nan 8.380 nan 0.000 0.495 215 P HA -0.154 nan 4.420 nan 0.000 0.222 215 P C 0.551 177.779 177.300 -0.119 0.000 1.147 215 P CA 1.159 64.142 63.100 -0.195 0.000 0.790 215 P CB 0.317 32.070 31.700 0.089 0.000 0.780 216 E N -0.239 119.892 120.200 -0.116 0.000 2.358 216 E HA -0.106 4.247 4.350 0.004 0.000 0.195 216 E C 0.955 177.515 176.600 -0.068 0.000 1.010 216 E CA 0.658 57.019 56.400 -0.065 0.000 0.856 216 E CB -0.484 29.188 29.700 -0.048 0.000 0.795 216 E HN 0.133 nan 8.360 nan 0.000 0.504 217 D N 0.669 121.001 120.400 -0.112 0.000 2.355 217 D HA 0.127 4.770 4.640 0.004 0.000 0.206 217 D C 1.210 177.489 176.300 -0.036 0.000 1.010 217 D CA 0.953 54.914 54.000 -0.065 0.000 0.875 217 D CB 0.412 41.176 40.800 -0.060 0.000 0.966 217 D HN 0.316 nan 8.370 nan 0.000 0.512 218 G N 1.558 110.302 108.800 -0.093 0.000 2.601 218 G HA2 -0.276 3.687 3.960 0.004 0.000 0.261 218 G HA3 -0.276 3.687 3.960 0.004 0.000 0.261 218 G C -0.502 174.525 174.900 0.210 0.000 1.289 218 G CA 0.212 45.356 45.100 0.074 0.000 0.920 218 G HN 0.300 nan 8.290 nan 0.000 0.571 219 D N 0.055 120.623 120.400 0.281 0.000 2.552 219 D HA 0.554 5.196 4.640 0.004 0.000 0.285 219 D C -1.299 175.127 176.300 0.210 0.000 1.206 219 D CA -1.448 52.747 54.000 0.325 0.000 0.826 219 D CB 1.081 42.208 40.800 0.545 0.000 1.179 219 D HN 0.053 nan 8.370 nan 0.000 0.508 220 P HA -0.034 nan 4.420 nan 0.000 0.218 220 P C 0.782 178.138 177.300 0.093 0.000 1.149 220 P CA 0.650 63.807 63.100 0.096 0.000 0.817 220 P CB 0.408 32.151 31.700 0.072 0.000 0.785 221 D N -0.837 119.627 120.400 0.107 0.000 2.263 221 D HA -0.087 4.556 4.640 0.004 0.000 0.208 221 D C 0.619 176.974 176.300 0.092 0.000 0.971 221 D CA 1.088 55.141 54.000 0.087 0.000 0.867 221 D CB -0.730 40.120 40.800 0.083 0.000 0.929 221 D HN 0.334 nan 8.370 nan 0.000 0.492 222 N N -0.886 117.897 118.700 0.138 0.000 2.328 222 N HA 0.302 5.044 4.740 0.004 0.000 0.247 222 N C 0.730 176.324 175.510 0.141 0.000 1.165 222 N CA 0.173 53.315 53.050 0.154 0.000 0.873 222 N CB 1.365 39.999 38.487 0.244 0.000 1.125 222 N HN 0.025 nan 8.380 nan 0.000 0.513 223 G N 0.068 108.922 108.800 0.090 0.000 2.148 223 G HA2 -0.263 3.700 3.960 0.004 0.000 0.254 223 G HA3 -0.263 3.700 3.960 0.004 0.000 0.254 223 G C -0.126 174.784 174.900 0.018 0.000 0.981 223 G CA 0.004 45.132 45.100 0.047 0.000 0.670 223 G HN 0.213 nan 8.290 nan 0.000 0.528 224 V N 1.478 121.407 119.914 0.025 0.000 2.304 224 V HA 0.347 4.469 4.120 0.004 0.000 0.269 224 V C 0.395 176.505 176.094 0.027 0.000 1.036 224 V CA -1.200 61.078 62.300 -0.037 0.000 0.840 224 V CB 0.923 32.657 31.823 -0.150 0.000 1.036 224 V HN 0.331 nan 8.190 nan 0.000 0.466 225 N N 6.125 124.830 118.700 0.008 0.000 2.453 225 N HA 0.263 5.005 4.740 0.004 0.000 0.253 225 N C -2.572 172.957 175.510 0.032 0.000 1.252 225 N CA -1.450 51.613 53.050 0.021 0.000 0.917 225 N CB 0.217 38.707 38.487 0.005 0.000 1.117 225 N HN 0.327 nan 8.380 nan 0.000 0.442 226 P HA 0.020 nan 4.420 nan 0.000 0.261 226 P C 0.686 177.994 177.300 0.013 0.000 1.173 226 P CA 0.977 64.085 63.100 0.013 0.000 0.760 226 P CB 0.276 31.980 31.700 0.005 0.000 0.783 227 G N 1.448 110.257 108.800 0.016 0.000 2.176 227 G HA2 -0.195 3.767 3.960 0.004 0.000 0.232 227 G HA3 -0.195 3.767 3.960 0.004 0.000 0.232 227 G C 0.137 175.058 174.900 0.034 0.000 0.986 227 G CA -0.104 45.008 45.100 0.020 0.000 0.643 227 G HN 0.582 nan 8.290 nan 0.000 0.522 228 T N 1.718 116.307 114.554 0.058 0.000 2.729 228 T HA 0.455 4.807 4.350 0.004 0.000 0.296 228 T C 0.015 174.769 174.700 0.090 0.000 0.928 228 T CA -0.028 62.091 62.100 0.031 0.000 1.045 228 T CB 1.623 70.475 68.868 -0.027 0.000 0.902 228 T HN 0.299 nan 8.240 nan 0.000 0.500 229 D N 1.293 121.713 120.400 0.034 0.000 2.443 229 D HA 0.026 4.669 4.640 0.004 0.000 0.239 229 D C 0.787 177.051 176.300 -0.060 0.000 1.136 229 D CA -0.539 53.497 54.000 0.060 0.000 0.879 229 D CB 0.383 41.200 40.800 0.027 0.000 1.195 229 D HN 0.398 nan 8.370 nan 0.000 0.443 230 F N 3.281 123.094 119.950 -0.229 0.000 2.126 230 F HA -0.220 4.309 4.527 0.003 0.000 0.299 230 F C 2.213 177.700 175.800 -0.522 0.000 1.096 230 F CA 2.144 59.793 58.000 -0.586 0.000 1.255 230 F CB -0.061 38.372 39.000 -0.946 0.000 0.997 230 F HN 0.546 nan 8.300 nan 0.000 0.479 231 K N -0.786 119.445 120.400 -0.282 0.000 2.152 231 K HA -0.195 4.127 4.320 0.004 0.000 0.206 231 K C 1.221 177.640 176.600 -0.302 0.000 1.048 231 K CA 1.959 58.091 56.287 -0.258 0.000 0.933 231 K CB -0.579 31.862 32.500 -0.097 0.000 0.721 231 K HN 0.244 nan 8.250 nan 0.000 0.447 232 D N 0.959 121.188 120.400 -0.285 0.000 2.349 232 D HA 0.111 4.754 4.640 0.004 0.000 0.215 232 D C 0.613 176.712 176.300 -0.334 0.000 1.016 232 D CA 0.178 54.029 54.000 -0.248 0.000 0.870 232 D CB 0.055 40.758 40.800 -0.162 0.000 0.917 232 D HN 0.254 nan 8.370 nan 0.000 0.524 233 I N 2.640 122.886 120.570 -0.541 0.000 2.683 233 I HA -0.017 4.156 4.170 0.004 0.000 0.286 233 I C -1.992 173.854 176.117 -0.451 0.000 1.175 233 I CA -1.424 59.489 61.300 -0.645 0.000 1.429 233 I CB 0.093 37.389 38.000 -1.173 0.000 1.371 233 I HN -0.353 nan 8.210 nan 0.000 0.569 234 P HA -0.102 nan 4.420 nan 0.000 0.261 234 P C -0.114 177.103 177.300 -0.138 0.000 1.165 234 P CA 0.331 63.334 63.100 -0.163 0.000 0.759 234 P CB 0.329 31.975 31.700 -0.089 0.000 0.772 235 D N 1.732 122.062 120.400 -0.117 0.000 2.378 235 D HA -0.108 4.535 4.640 0.004 0.000 0.227 235 D C 1.017 177.300 176.300 -0.028 0.000 1.012 235 D CA 0.879 54.824 54.000 -0.092 0.000 0.905 235 D CB -0.147 40.603 40.800 -0.082 0.000 0.895 235 D HN 0.505 nan 8.370 nan 0.000 0.532 236 D N -1.307 119.091 120.400 -0.004 0.000 2.349 236 D HA -0.095 4.547 4.640 0.004 0.000 0.214 236 D C 0.664 176.993 176.300 0.048 0.000 1.063 236 D CA -0.528 53.479 54.000 0.012 0.000 0.847 236 D CB -0.754 40.047 40.800 0.001 0.000 0.933 236 D HN 0.174 nan 8.370 nan 0.000 0.513 237 W N 2.547 123.761 121.300 -0.143 0.000 2.181 237 W HA 0.318 4.980 4.660 0.003 0.000 0.335 237 W C -0.150 176.295 176.519 -0.123 0.000 1.310 237 W CA -0.287 56.969 57.345 -0.148 0.000 1.226 237 W CB 0.774 30.100 29.460 -0.224 0.000 1.155 237 W HN -0.111 nan 8.180 nan 0.000 0.565 238 V N 4.538 124.018 119.914 -0.724 0.000 2.960 238 V HA 0.409 4.532 4.120 0.004 0.000 0.315 238 V C -0.104 175.241 176.094 -1.248 0.000 1.087 238 V CA -1.927 59.960 62.300 -0.688 0.000 0.982 238 V CB 0.564 32.184 31.823 -0.339 0.000 1.039 238 V HN 0.823 nan 8.190 nan 0.000 0.437 239 C N 4.906 123.822 119.300 -0.640 0.000 2.409 239 C HA 0.201 4.664 4.460 0.004 0.000 0.398 239 C C -0.377 174.275 174.990 -0.564 0.000 1.507 239 C CA 0.045 58.784 59.018 -0.465 0.000 1.460 239 C CB -0.215 27.503 27.740 -0.038 0.000 2.472 239 C HN 0.915 nan 8.230 nan 0.000 0.614 240 P HA -0.125 nan 4.420 nan 0.000 0.218 240 P C 1.179 178.313 177.300 -0.277 0.000 1.146 240 P CA 1.611 64.445 63.100 -0.443 0.000 0.813 240 P CB 0.054 31.513 31.700 -0.402 0.000 0.778 241 L N -1.785 119.276 121.223 -0.269 0.000 2.362 241 L HA 0.076 4.418 4.340 0.004 0.000 0.204 241 L C 2.139 178.958 176.870 -0.086 0.000 1.060 241 L CA 1.063 55.839 54.840 -0.107 0.000 0.827 241 L CB -0.632 41.423 42.059 -0.006 0.000 1.027 241 L HN 0.113 nan 8.230 nan 0.000 0.474 242 C N -2.011 117.231 119.300 -0.096 0.000 3.183 242 C HA 0.586 5.049 4.460 0.004 0.000 0.285 242 C C 1.621 176.563 174.990 -0.080 0.000 1.313 242 C CA -0.124 58.853 59.018 -0.069 0.000 1.711 242 C CB -0.218 27.493 27.740 -0.048 0.000 2.135 242 C HN 0.707 nan 8.230 nan 0.000 0.651 243 G N 0.864 109.590 108.800 -0.124 0.000 2.168 243 G HA2 0.000 3.963 3.960 0.004 0.000 0.263 243 G HA3 0.000 3.963 3.960 0.004 0.000 0.263 243 G C 0.518 175.367 174.900 -0.084 0.000 0.977 243 G CA 0.329 45.354 45.100 -0.124 0.000 0.659 243 G HN 1.300 nan 8.290 nan 0.000 0.533 244 G N 0.235 109.009 108.800 -0.045 0.000 2.491 244 G HA2 0.622 4.584 3.960 0.004 0.000 0.242 244 G HA3 0.622 4.584 3.960 0.004 0.000 0.242 244 G C 0.886 175.844 174.900 0.098 0.000 1.266 244 G CA 0.584 45.700 45.100 0.026 0.000 0.844 244 G HN 1.161 nan 8.290 nan 0.000 0.571 245 G N 0.047 108.921 108.800 0.124 0.000 2.616 245 G HA2 0.251 4.214 3.960 0.004 0.000 0.268 245 G HA3 0.251 4.214 3.960 0.004 0.000 0.268 245 G C 0.947 176.066 174.900 0.364 0.000 1.213 245 G CA -0.582 44.612 45.100 0.157 0.000 0.926 245 G HN 0.599 nan 8.290 nan 0.000 0.523 246 K N -0.148 120.419 120.400 0.277 0.000 2.209 246 K HA -0.106 4.216 4.320 0.004 0.000 0.204 246 K C 1.951 178.831 176.600 0.468 0.000 1.048 246 K CA 1.364 57.853 56.287 0.337 0.000 0.940 246 K CB 0.073 32.585 32.500 0.020 0.000 0.729 246 K HN 0.671 nan 8.250 nan 0.000 0.451 247 D N 0.533 121.115 120.400 0.304 0.000 2.350 247 D HA -0.170 4.473 4.640 0.004 0.000 0.216 247 D C 1.152 177.612 176.300 0.266 0.000 0.968 247 D CA 0.870 55.018 54.000 0.246 0.000 0.894 247 D CB 0.048 40.937 40.800 0.148 0.000 0.909 247 D HN 0.096 nan 8.370 nan 0.000 0.520 248 Q N -0.560 119.443 119.800 0.338 0.000 2.319 248 Q HA 0.167 4.509 4.340 0.004 0.000 0.202 248 Q C -0.298 175.817 176.000 0.192 0.000 0.896 248 Q CA -0.122 55.806 55.803 0.209 0.000 0.942 248 Q CB 0.048 28.849 28.738 0.105 0.000 1.083 248 Q HN 0.281 nan 8.270 nan 0.000 0.510 249 F N 1.757 121.817 119.950 0.183 0.000 2.378 249 F HA 0.272 4.801 4.527 0.003 0.000 0.325 249 F C 0.789 176.659 175.800 0.117 0.000 1.097 249 F CA -0.934 57.153 58.000 0.146 0.000 1.079 249 F CB 1.020 40.078 39.000 0.098 0.000 1.240 249 F HN -0.071 nan 8.300 nan 0.000 0.519 250 E N -0.333 120.004 120.200 0.228 0.000 2.383 250 E HA 0.315 4.667 4.350 0.004 0.000 0.275 250 E C -1.407 175.102 176.600 -0.152 0.000 0.918 250 E CA -1.080 55.380 56.400 0.101 0.000 0.764 250 E CB 1.714 31.427 29.700 0.022 0.000 1.252 250 E HN 0.595 nan 8.360 nan 0.000 0.449 251 E N 1.317 121.243 120.200 -0.456 0.000 2.452 251 E HA -0.040 4.313 4.350 0.004 0.000 0.261 251 E C 0.493 176.855 176.600 -0.397 0.000 0.987 251 E CA 0.012 55.900 56.400 -0.853 0.000 0.926 251 E CB 1.484 30.806 29.700 -0.631 0.000 0.934 251 E HN 0.501 nan 8.360 nan 0.000 0.452 252 V N 3.995 123.700 119.914 -0.349 0.000 2.307 252 V HA -0.132 3.991 4.120 0.004 0.000 0.245 252 V C 0.458 176.469 176.094 -0.139 0.000 1.045 252 V CA 1.806 63.997 62.300 -0.183 0.000 1.024 252 V CB -0.069 31.671 31.823 -0.139 0.000 0.651 252 V HN 0.695 nan 8.190 nan 0.000 0.449 253 E N 0.000 120.117 120.200 -0.139 0.000 0.000 253 E HA 0.000 4.352 4.350 0.004 0.000 0.000 253 E CA 0.000 56.344 56.400 -0.093 0.000 0.000 253 E CB 0.000 29.657 29.700 -0.071 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000