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 1t9p_1_C DATA FIRST_RESID 201 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGAPKDQFE DATA SEQUENCE EVEE 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 0.000 176.364 176.300 0.107 0.000 1.140 201 M CA 0.000 55.361 55.300 0.102 0.000 0.988 201 M CB 0.000 32.663 32.600 0.106 0.000 1.302 202 K N 1.397 121.900 120.400 0.171 0.000 2.295 202 K HA 0.634 4.951 4.320 -0.005 0.000 0.239 202 K C -0.988 175.722 176.600 0.183 0.000 0.991 202 K CA -0.828 55.523 56.287 0.107 0.000 0.845 202 K CB 2.262 34.770 32.500 0.013 0.000 1.197 202 K HN 0.605 nan 8.250 nan 0.000 0.441 203 K N 1.113 121.553 120.400 0.066 0.000 2.355 203 K HA 0.128 4.445 4.320 -0.005 0.000 0.270 203 K C -0.627 176.003 176.600 0.050 0.000 1.003 203 K CA 0.189 56.532 56.287 0.093 0.000 0.957 203 K CB 0.241 32.734 32.500 -0.012 0.000 0.939 203 K HN 0.319 nan 8.250 nan 0.000 0.482 204 Y N -0.111 120.214 120.300 0.041 0.000 2.446 204 Y HA 0.231 4.775 4.550 -0.009 0.000 0.345 204 Y C 0.356 176.333 175.900 0.129 0.000 0.984 204 Y CA -0.634 57.441 58.100 -0.042 0.000 1.058 204 Y CB 2.451 40.610 38.460 -0.503 0.000 1.220 204 Y HN 0.488 nan 8.280 nan 0.000 0.455 205 T N 2.120 116.758 114.554 0.140 0.000 2.823 205 T HA 0.256 4.602 4.350 -0.005 0.000 0.279 205 T C -0.806 173.748 174.700 -0.244 0.000 0.998 205 T CA -0.503 61.614 62.100 0.028 0.000 0.994 205 T CB 0.343 69.177 68.868 -0.055 0.000 0.960 205 T HN 0.858 nan 8.240 nan 0.000 0.448 206 C N 4.801 123.753 119.300 -0.579 0.000 2.657 206 C HA 0.295 4.752 4.460 -0.005 0.000 0.404 206 C C 1.885 176.648 174.990 -0.379 0.000 1.369 206 C CA 0.063 58.490 59.018 -0.986 0.000 1.665 206 C CB -1.225 26.110 27.740 -0.675 0.000 2.453 206 C HN 1.014 nan 8.230 nan 0.000 0.599 207 T N 4.279 118.671 114.554 -0.271 0.000 3.113 207 T HA -0.037 4.310 4.350 -0.005 0.000 0.256 207 T C 1.616 176.262 174.700 -0.090 0.000 1.131 207 T CA 0.604 62.629 62.100 -0.125 0.000 1.074 207 T CB 0.083 68.911 68.868 -0.067 0.000 0.944 207 T HN 0.703 nan 8.240 nan 0.000 0.516 208 V N 0.778 120.627 119.914 -0.108 0.000 2.725 208 V HA -0.016 4.101 4.120 -0.005 0.000 0.247 208 V C 2.379 178.444 176.094 -0.049 0.000 1.058 208 V CA 1.277 63.540 62.300 -0.061 0.000 1.080 208 V CB 0.173 31.967 31.823 -0.049 0.000 0.713 208 V HN 0.824 nan 8.190 nan 0.000 0.465 209 C N -2.252 117.014 119.300 -0.056 0.000 3.919 209 C HA 0.683 5.140 4.460 -0.005 0.000 0.422 209 C C 1.812 176.804 174.990 0.004 0.000 1.533 209 C CA 0.318 59.327 59.018 -0.016 0.000 2.014 209 C CB 0.613 28.354 27.740 0.001 0.000 2.967 209 C HN 0.770 nan 8.230 nan 0.000 0.692 210 G N 0.326 109.117 108.800 -0.014 0.000 2.195 210 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.224 210 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.224 210 G C -0.073 174.857 174.900 0.050 0.000 0.990 210 G CA 0.224 45.323 45.100 -0.002 0.000 0.639 210 G HN 1.213 nan 8.290 nan 0.000 0.514 211 Y N 0.954 121.248 120.300 -0.009 0.000 2.904 211 Y HA 0.346 4.893 4.550 -0.005 0.000 0.336 211 Y C 0.573 176.559 175.900 0.143 0.000 1.263 211 Y CA 0.491 58.641 58.100 0.083 0.000 1.547 211 Y CB 0.319 38.865 38.460 0.142 0.000 1.272 211 Y HN 0.351 nan 8.280 nan 0.000 0.596 212 I N 8.054 128.238 120.570 -0.644 0.000 2.339 212 I HA 0.218 4.385 4.170 -0.005 0.000 0.290 212 I C -1.524 174.193 176.117 -0.667 0.000 0.994 212 I CA -0.784 60.263 61.300 -0.421 0.000 1.191 212 I CB 0.389 38.248 38.000 -0.235 0.000 1.343 212 I HN 0.664 nan 8.210 nan 0.000 0.458 213 Y N 7.828 128.061 120.300 -0.113 0.000 2.436 213 Y HA 0.297 4.851 4.550 0.006 0.000 0.343 213 Y C -0.191 175.762 175.900 0.088 0.000 1.008 213 Y CA -0.136 58.050 58.100 0.143 0.000 1.241 213 Y CB 0.440 39.176 38.460 0.459 0.000 1.153 213 Y HN 0.647 nan 8.280 nan 0.000 0.521 214 N N 8.409 126.726 118.700 -0.639 0.000 2.469 214 N HA 0.272 5.009 4.740 -0.005 0.000 0.253 214 N C -1.954 173.145 175.510 -0.685 0.000 0.970 214 N CA -2.190 50.580 53.050 -0.468 0.000 0.940 214 N CB 1.344 39.677 38.487 -0.257 0.000 1.128 214 N HN 0.368 nan 8.380 nan 0.000 0.503 215 P HA -0.192 nan 4.420 nan 0.000 0.218 215 P C 0.134 177.364 177.300 -0.117 0.000 1.148 215 P CA 1.428 64.424 63.100 -0.174 0.000 0.822 215 P CB 0.158 31.904 31.700 0.076 0.000 0.784 216 E N -0.606 119.529 120.200 -0.108 0.000 2.347 216 E HA -0.105 4.242 4.350 -0.005 0.000 0.196 216 E C 0.973 177.529 176.600 -0.073 0.000 1.008 216 E CA 0.694 57.054 56.400 -0.066 0.000 0.852 216 E CB -0.464 29.207 29.700 -0.048 0.000 0.783 216 E HN 0.292 nan 8.360 nan 0.000 0.505 217 D N 0.041 120.366 120.400 -0.125 0.000 2.380 217 D HA 0.119 4.756 4.640 -0.005 0.000 0.212 217 D C 1.179 177.442 176.300 -0.061 0.000 1.021 217 D CA 0.981 54.931 54.000 -0.083 0.000 0.884 217 D CB 0.474 41.224 40.800 -0.082 0.000 1.001 217 D HN 0.212 nan 8.370 nan 0.000 0.506 218 G N 1.322 110.043 108.800 -0.133 0.000 2.645 218 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.239 218 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.239 218 G C -0.643 174.358 174.900 0.168 0.000 1.331 218 G CA 0.051 45.171 45.100 0.034 0.000 0.890 218 G HN 0.254 nan 8.290 nan 0.000 0.572 219 D N 0.162 120.718 120.400 0.258 0.000 2.552 219 D HA 0.540 5.177 4.640 -0.005 0.000 0.285 219 D C -1.121 175.297 176.300 0.196 0.000 1.206 219 D CA -1.344 52.835 54.000 0.299 0.000 0.826 219 D CB 1.033 42.136 40.800 0.504 0.000 1.179 219 D HN 0.064 nan 8.370 nan 0.000 0.508 220 P HA -0.051 nan 4.420 nan 0.000 0.218 220 P C 0.906 178.259 177.300 0.088 0.000 1.149 220 P CA 0.653 63.806 63.100 0.089 0.000 0.817 220 P CB 0.443 32.182 31.700 0.065 0.000 0.785 221 D N -0.332 120.129 120.400 0.102 0.000 2.228 221 D HA -0.142 4.495 4.640 -0.005 0.000 0.203 221 D C 0.690 177.046 176.300 0.093 0.000 0.988 221 D CA 1.211 55.264 54.000 0.088 0.000 0.864 221 D CB -0.799 40.055 40.800 0.090 0.000 0.928 221 D HN 0.345 nan 8.370 nan 0.000 0.469 222 N N -1.242 117.541 118.700 0.138 0.000 2.328 222 N HA 0.338 5.075 4.740 -0.005 0.000 0.247 222 N C 0.658 176.246 175.510 0.131 0.000 1.165 222 N CA 0.275 53.414 53.050 0.149 0.000 0.873 222 N CB 1.475 40.107 38.487 0.241 0.000 1.125 222 N HN 0.070 nan 8.380 nan 0.000 0.513 223 G N -0.127 108.724 108.800 0.084 0.000 2.141 223 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.242 223 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.242 223 G C -0.217 174.690 174.900 0.012 0.000 0.982 223 G CA -0.184 44.941 45.100 0.043 0.000 0.662 223 G HN 0.184 nan 8.290 nan 0.000 0.527 224 V N 1.645 121.570 119.914 0.019 0.000 2.294 224 V HA 0.402 4.519 4.120 -0.005 0.000 0.272 224 V C 0.200 176.306 176.094 0.020 0.000 1.027 224 V CA -1.265 61.011 62.300 -0.041 0.000 0.823 224 V CB 1.019 32.750 31.823 -0.152 0.000 1.030 224 V HN 0.313 nan 8.190 nan 0.000 0.457 225 N N 6.025 124.728 118.700 0.004 0.000 2.503 225 N HA 0.337 5.074 4.740 -0.005 0.000 0.267 225 N C -2.608 172.919 175.510 0.027 0.000 1.214 225 N CA -1.678 51.382 53.050 0.018 0.000 0.959 225 N CB 0.342 38.832 38.487 0.004 0.000 1.142 225 N HN 0.304 nan 8.380 nan 0.000 0.455 226 P HA 0.006 nan 4.420 nan 0.000 0.261 226 P C 0.777 178.082 177.300 0.009 0.000 1.165 226 P CA 0.949 64.053 63.100 0.006 0.000 0.759 226 P CB 0.203 31.902 31.700 -0.000 0.000 0.772 227 G N 1.616 110.423 108.800 0.012 0.000 2.194 227 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.236 227 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.236 227 G C 0.148 175.065 174.900 0.029 0.000 0.987 227 G CA -0.050 45.059 45.100 0.016 0.000 0.635 227 G HN 0.594 nan 8.290 nan 0.000 0.520 228 T N 2.116 116.699 114.554 0.048 0.000 2.727 228 T HA 0.435 4.781 4.350 -0.005 0.000 0.295 228 T C 0.138 174.886 174.700 0.081 0.000 0.915 228 T CA 0.162 62.276 62.100 0.024 0.000 1.066 228 T CB 1.373 70.223 68.868 -0.031 0.000 0.891 228 T HN 0.337 nan 8.240 nan 0.000 0.516 229 D N 1.360 121.779 120.400 0.030 0.000 2.506 229 D HA -0.054 4.583 4.640 -0.005 0.000 0.234 229 D C 0.765 177.026 176.300 -0.064 0.000 1.143 229 D CA -0.247 53.780 54.000 0.046 0.000 0.871 229 D CB 0.303 41.110 40.800 0.012 0.000 1.190 229 D HN 0.420 nan 8.370 nan 0.000 0.459 230 F N 3.308 123.114 119.950 -0.241 0.000 2.095 230 F HA -0.211 4.310 4.527 -0.010 0.000 0.298 230 F C 2.217 177.701 175.800 -0.528 0.000 1.104 230 F CA 2.127 59.765 58.000 -0.604 0.000 1.232 230 F CB -0.082 38.312 39.000 -1.009 0.000 0.987 230 F HN 0.555 nan 8.300 nan 0.000 0.475 231 K N -0.904 119.326 120.400 -0.283 0.000 2.281 231 K HA -0.175 4.142 4.320 -0.005 0.000 0.203 231 K C 0.986 177.404 176.600 -0.304 0.000 1.046 231 K CA 1.894 58.021 56.287 -0.266 0.000 0.938 231 K CB -0.461 31.980 32.500 -0.100 0.000 0.737 231 K HN 0.231 nan 8.250 nan 0.000 0.458 232 D N 0.905 121.131 120.400 -0.291 0.000 2.349 232 D HA 0.152 4.789 4.640 -0.005 0.000 0.214 232 D C 0.462 176.567 176.300 -0.324 0.000 1.063 232 D CA 0.004 53.859 54.000 -0.241 0.000 0.847 232 D CB 0.115 40.822 40.800 -0.155 0.000 0.933 232 D HN 0.228 nan 8.370 nan 0.000 0.513 233 I N 2.921 123.173 120.570 -0.530 0.000 2.752 233 I HA -0.032 4.135 4.170 -0.005 0.000 0.289 233 I C -1.962 173.891 176.117 -0.438 0.000 1.197 233 I CA -1.303 59.616 61.300 -0.635 0.000 1.432 233 I CB 0.064 37.374 38.000 -1.150 0.000 1.359 233 I HN -0.325 nan 8.210 nan 0.000 0.571 234 P HA -0.085 nan 4.420 nan 0.000 0.261 234 P C -0.176 177.048 177.300 -0.127 0.000 1.173 234 P CA 0.277 63.281 63.100 -0.160 0.000 0.760 234 P CB 0.392 32.040 31.700 -0.087 0.000 0.783 235 D N 1.502 121.838 120.400 -0.107 0.000 2.349 235 D HA -0.084 4.553 4.640 -0.005 0.000 0.224 235 D C 0.929 177.215 176.300 -0.024 0.000 1.029 235 D CA 0.724 54.671 54.000 -0.089 0.000 0.879 235 D CB -0.112 40.638 40.800 -0.083 0.000 0.906 235 D HN 0.484 nan 8.370 nan 0.000 0.528 236 D N -1.153 119.246 120.400 -0.002 0.000 2.339 236 D HA -0.098 4.539 4.640 -0.005 0.000 0.217 236 D C 0.661 176.988 176.300 0.046 0.000 1.050 236 D CA -0.502 53.505 54.000 0.012 0.000 0.856 236 D CB -0.786 40.014 40.800 0.001 0.000 0.922 236 D HN 0.179 nan 8.370 nan 0.000 0.518 237 W N 2.367 123.580 121.300 -0.146 0.000 2.181 237 W HA 0.330 4.990 4.660 -0.001 0.000 0.335 237 W C -0.106 176.332 176.519 -0.135 0.000 1.310 237 W CA -0.355 56.900 57.345 -0.150 0.000 1.226 237 W CB 0.774 30.102 29.460 -0.220 0.000 1.155 237 W HN -0.100 nan 8.180 nan 0.000 0.565 238 V N 4.474 123.939 119.914 -0.747 0.000 3.113 238 V HA 0.448 4.564 4.120 -0.005 0.000 0.316 238 V C -0.091 175.207 176.094 -1.327 0.000 1.125 238 V CA -1.874 59.989 62.300 -0.729 0.000 1.026 238 V CB 0.585 32.202 31.823 -0.343 0.000 1.080 238 V HN 0.836 nan 8.190 nan 0.000 0.444 239 C N 4.612 123.504 119.300 -0.681 0.000 2.523 239 C HA 0.265 4.722 4.460 -0.005 0.000 0.406 239 C C -0.310 174.330 174.990 -0.582 0.000 1.449 239 C CA 0.097 58.806 59.018 -0.514 0.000 1.588 239 C CB 0.040 27.774 27.740 -0.010 0.000 2.514 239 C HN 0.905 nan 8.230 nan 0.000 0.606 240 P HA -0.059 nan 4.420 nan 0.000 0.226 240 P C 1.204 178.340 177.300 -0.275 0.000 1.153 240 P CA 1.433 64.287 63.100 -0.409 0.000 0.777 240 P CB 0.034 31.565 31.700 -0.283 0.000 0.794 241 L N -0.972 120.079 121.223 -0.286 0.000 2.316 241 L HA 0.087 4.424 4.340 -0.005 0.000 0.207 241 L C 2.315 179.133 176.870 -0.087 0.000 1.070 241 L CA 1.121 55.890 54.840 -0.119 0.000 0.820 241 L CB -0.310 41.735 42.059 -0.022 0.000 0.992 241 L HN 0.109 nan 8.230 nan 0.000 0.466 242 C N -2.930 116.309 119.300 -0.101 0.000 3.724 242 C HA 0.596 5.053 4.460 -0.005 0.000 0.327 242 C C 1.581 176.522 174.990 -0.081 0.000 1.490 242 C CA -0.003 58.974 59.018 -0.069 0.000 1.825 242 C CB 0.175 27.889 27.740 -0.043 0.000 2.613 242 C HN 0.660 nan 8.230 nan 0.000 0.692 243 G N 1.385 110.109 108.800 -0.127 0.000 2.179 243 G HA2 0.080 4.037 3.960 -0.005 0.000 0.260 243 G HA3 0.080 4.037 3.960 -0.005 0.000 0.260 243 G C 0.364 175.214 174.900 -0.083 0.000 0.977 243 G CA 0.319 45.342 45.100 -0.129 0.000 0.641 243 G HN 1.720 nan 8.290 nan 0.000 0.533 244 A N 1.113 123.913 122.820 -0.034 0.000 2.498 244 A HA 0.609 4.926 4.320 -0.005 0.000 0.239 244 A C -1.001 176.651 177.584 0.114 0.000 1.068 244 A CA -0.086 51.976 52.037 0.041 0.000 0.766 244 A CB 0.246 19.276 19.000 0.051 0.000 1.003 244 A HN 0.264 nan 8.150 nan 0.000 0.497 245 P HA 0.171 nan 4.420 nan 0.000 0.273 245 P C 0.345 177.841 177.300 0.327 0.000 1.250 245 P CA -0.344 62.841 63.100 0.142 0.000 0.793 245 P CB 0.514 32.269 31.700 0.091 0.000 1.011 246 K N 0.438 120.983 120.400 0.242 0.000 2.209 246 K HA -0.154 4.163 4.320 -0.005 0.000 0.204 246 K C 1.053 177.935 176.600 0.471 0.000 1.048 246 K CA 1.763 58.231 56.287 0.301 0.000 0.940 246 K CB -0.438 32.054 32.500 -0.014 0.000 0.729 246 K HN 0.597 nan 8.250 nan 0.000 0.451 247 D N 0.112 120.697 120.400 0.308 0.000 2.363 247 D HA -0.109 4.528 4.640 -0.005 0.000 0.226 247 D C 1.067 177.533 176.300 0.277 0.000 1.020 247 D CA 0.504 54.667 54.000 0.273 0.000 0.892 247 D CB 0.093 40.991 40.800 0.163 0.000 0.900 247 D HN 0.017 nan 8.370 nan 0.000 0.531 248 Q N -0.480 119.529 119.800 0.348 0.000 2.360 248 Q HA 0.155 4.492 4.340 -0.005 0.000 0.202 248 Q C -0.351 175.772 176.000 0.205 0.000 0.915 248 Q CA -0.047 55.891 55.803 0.224 0.000 0.943 248 Q CB -0.012 28.807 28.738 0.135 0.000 1.064 248 Q HN 0.308 nan 8.270 nan 0.000 0.511 249 F N 1.850 121.922 119.950 0.202 0.000 2.379 249 F HA 0.231 4.754 4.527 -0.007 0.000 0.332 249 F C 0.863 176.732 175.800 0.114 0.000 1.096 249 F CA -0.885 57.216 58.000 0.167 0.000 1.105 249 F CB 0.977 40.075 39.000 0.163 0.000 1.189 249 F HN -0.067 nan 8.300 nan 0.000 0.515 250 E N 0.541 120.847 120.200 0.176 0.000 2.367 250 E HA 0.324 4.671 4.350 -0.005 0.000 0.273 250 E C -1.386 175.080 176.600 -0.223 0.000 0.903 250 E CA -1.010 55.420 56.400 0.049 0.000 0.764 250 E CB 1.782 31.480 29.700 -0.004 0.000 1.252 250 E HN 0.604 nan 8.360 nan 0.000 0.446 251 E N 1.371 121.270 120.200 -0.502 0.000 2.384 251 E HA 0.093 4.440 4.350 -0.005 0.000 0.266 251 E C -0.465 175.878 176.600 -0.429 0.000 1.012 251 E CA -0.441 55.404 56.400 -0.925 0.000 0.901 251 E CB 1.107 30.336 29.700 -0.785 0.000 0.967 251 E HN 0.352 nan 8.360 nan 0.000 0.435 252 V N 5.698 125.392 119.914 -0.367 0.000 2.409 252 V HA -0.063 4.053 4.120 -0.005 0.000 0.270 252 V C -0.096 175.899 176.094 -0.165 0.000 1.019 252 V CA 0.560 62.744 62.300 -0.194 0.000 1.066 252 V CB -0.611 31.130 31.823 -0.136 0.000 1.021 252 V HN 0.914 nan 8.190 nan 0.000 0.476 253 E N 2.098 122.221 120.200 -0.128 0.000 2.811 253 E HA -0.219 4.128 4.350 -0.005 0.000 0.150 253 E C 0.132 176.663 176.600 -0.116 0.000 1.823 253 E CA 0.848 57.188 56.400 -0.101 0.000 0.661 253 E CB -0.287 29.369 29.700 -0.074 0.000 1.086 253 E HN 0.912 nan 8.360 nan 0.000 0.354 254 E N 0.000 120.130 120.200 -0.116 0.000 2.725 254 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 254 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 254 E CB 0.000 29.628 29.700 -0.119 0.000 0.812 254 E HN 0.000 nan 8.360 nan 0.000 0.440