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_R 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 0.000 176.300 176.300 -0.000 0.000 1.140 201 M CA 0.000 55.300 55.300 0.001 0.000 0.988 201 M CB 0.000 32.601 32.600 0.002 0.000 1.302 202 V N 0.790 120.703 119.914 -0.001 0.000 2.332 202 V HA -0.069 4.051 4.120 0.000 0.000 0.248 202 V C 0.999 177.091 176.094 -0.003 0.000 1.055 202 V CA 1.790 64.088 62.300 -0.003 0.000 1.038 202 V CB -0.432 31.388 31.823 -0.005 0.000 0.651 202 V HN 0.607 nan 8.190 nan 0.000 0.450 203 I N -0.016 120.554 120.570 -0.001 0.000 2.493 203 I HA 0.562 4.732 4.170 0.000 0.000 0.279 203 I C -0.006 176.113 176.117 0.004 0.000 1.045 203 I CA -0.337 60.964 61.300 0.001 0.000 1.106 203 I CB 1.288 39.289 38.000 0.002 0.000 1.216 203 I HN 0.113 nan 8.210 nan 0.000 0.459 204 A N 4.044 126.866 122.820 0.004 0.000 2.246 204 A HA 0.502 4.822 4.320 0.000 0.000 0.291 204 A C 1.243 178.831 177.584 0.007 0.000 1.103 204 A CA -0.202 51.838 52.037 0.005 0.000 0.844 204 A CB 0.503 19.505 19.000 0.004 0.000 1.136 204 A HN 0.672 nan 8.150 nan 0.000 0.500 205 T N 0.690 115.248 114.554 0.007 0.000 2.720 205 T HA -0.153 4.197 4.350 0.000 0.000 0.268 205 T C 1.226 175.931 174.700 0.008 0.000 1.037 205 T CA 2.149 64.254 62.100 0.009 0.000 1.144 205 T CB -0.500 68.373 68.868 0.008 0.000 0.864 205 T HN 0.883 nan 8.240 nan 0.000 0.444 206 D N 1.155 121.559 120.400 0.006 0.000 2.378 206 D HA -0.080 4.560 4.640 0.000 0.000 0.222 206 D C 1.184 177.487 176.300 0.005 0.000 0.980 206 D CA 0.578 54.581 54.000 0.005 0.000 0.907 206 D CB -0.352 40.450 40.800 0.004 0.000 0.899 206 D HN 0.259 nan 8.370 nan 0.000 0.527 207 D N -0.380 120.024 120.400 0.005 0.000 2.348 207 D HA 0.102 4.742 4.640 0.000 0.000 0.211 207 D C 1.849 178.154 176.300 0.007 0.000 0.998 207 D CA 0.239 54.242 54.000 0.005 0.000 0.873 207 D CB 0.467 41.269 40.800 0.003 0.000 0.925 207 D HN 0.318 nan 8.370 nan 0.000 0.524 208 L N 0.050 121.279 121.223 0.010 0.000 2.425 208 L HA 0.203 4.543 4.340 0.000 0.000 0.215 208 L C 0.717 177.596 176.870 0.015 0.000 1.065 208 L CA 0.261 55.110 54.840 0.015 0.000 0.842 208 L CB 0.317 42.387 42.059 0.018 0.000 1.033 208 L HN -0.057 nan 8.230 nan 0.000 0.474 209 E N -0.536 119.671 120.200 0.012 0.000 2.412 209 E HA 0.546 4.896 4.350 0.000 0.000 0.279 209 E C -1.121 175.484 176.600 0.009 0.000 0.984 209 E CA -0.820 55.587 56.400 0.012 0.000 0.788 209 E CB 2.180 31.888 29.700 0.013 0.000 1.277 209 E HN -0.066 nan 8.360 nan 0.000 0.455 210 T N -1.612 112.947 114.554 0.008 0.000 2.883 210 T HA 0.395 4.745 4.350 0.000 0.000 0.301 210 T C -0.164 174.540 174.700 0.006 0.000 1.158 210 T CA -0.822 61.281 62.100 0.006 0.000 1.007 210 T CB 1.297 70.168 68.868 0.005 0.000 1.186 210 T HN 0.392 nan 8.240 nan 0.000 0.499 211 T N 1.534 116.091 114.554 0.005 0.000 2.923 211 T HA 0.074 4.424 4.350 0.000 0.000 0.304 211 T C 0.778 175.480 174.700 0.005 0.000 1.044 211 T CA -0.158 61.945 62.100 0.005 0.000 1.141 211 T CB -0.315 68.556 68.868 0.004 0.000 1.023 211 T HN 0.977 nan 8.240 nan 0.000 0.533 212 C N 7.995 127.298 119.300 0.005 0.000 2.627 212 C HA 0.239 4.699 4.460 0.000 0.000 0.404 212 C C -0.494 174.499 174.990 0.004 0.000 1.340 212 C CA -1.926 57.095 59.018 0.005 0.000 1.758 212 C CB -0.102 27.641 27.740 0.005 0.000 2.501 212 C HN 0.685 nan 8.230 nan 0.000 0.588 213 P HA -0.080 nan 4.420 nan 0.000 0.220 213 P C 0.843 178.145 177.300 0.003 0.000 1.148 213 P CA 1.562 64.663 63.100 0.003 0.000 0.803 213 P CB 0.078 31.779 31.700 0.003 0.000 0.782 214 N N 0.252 118.954 118.700 0.003 0.000 2.135 214 N HA -0.091 4.649 4.740 0.000 0.000 0.186 214 N C 1.838 177.350 175.510 0.003 0.000 1.027 214 N CA 1.639 54.691 53.050 0.003 0.000 0.849 214 N CB -1.221 37.268 38.487 0.003 0.000 1.002 214 N HN 0.357 nan 8.380 nan 0.000 0.425 215 C N -1.191 118.111 119.300 0.003 0.000 2.926 215 C HA 0.404 4.864 4.460 0.000 0.000 0.272 215 C C 0.377 175.369 174.990 0.003 0.000 1.249 215 C CA -0.719 58.301 59.018 0.003 0.000 1.691 215 C CB -0.862 26.880 27.740 0.003 0.000 1.983 215 C HN 0.303 nan 8.230 nan 0.000 0.615 216 N N 1.215 119.917 118.700 0.003 0.000 2.747 216 N HA -0.155 4.585 4.740 0.000 0.000 0.249 216 N C 1.031 176.543 175.510 0.003 0.000 1.107 216 N CA 1.626 54.678 53.050 0.003 0.000 0.707 216 N CB -1.631 36.857 38.487 0.003 0.000 1.054 216 N HN 1.419 nan 8.380 nan 0.000 0.555 217 G N -1.713 107.089 108.800 0.004 0.000 2.194 217 G HA2 -0.358 3.602 3.960 0.000 0.000 0.236 217 G HA3 -0.358 3.602 3.960 0.000 0.000 0.236 217 G C 0.949 175.851 174.900 0.004 0.000 0.987 217 G CA 1.270 46.372 45.100 0.004 0.000 0.635 217 G HN 1.084 nan 8.290 nan 0.000 0.520 218 S N -0.008 115.694 115.700 0.003 0.000 2.428 218 S HA 0.350 4.820 4.470 0.000 0.000 0.230 218 S C 2.489 177.092 174.600 0.004 0.000 1.014 218 S CA 1.711 59.913 58.200 0.003 0.000 0.957 218 S CB -0.149 63.052 63.200 0.003 0.000 0.784 218 S HN 2.423 nan 8.310 nan 0.000 0.499 219 G N 1.135 109.938 108.800 0.004 0.000 2.184 219 G HA2 -0.216 3.744 3.960 0.000 0.000 0.264 219 G HA3 -0.216 3.744 3.960 0.000 0.000 0.264 219 G C 0.102 175.004 174.900 0.004 0.000 0.975 219 G CA 0.271 45.373 45.100 0.004 0.000 0.642 219 G HN 0.573 nan 8.290 nan 0.000 0.536 220 R N -0.059 120.443 120.500 0.003 0.000 2.854 220 R HA 0.704 5.044 4.340 0.000 0.000 0.271 220 R C -0.278 176.024 176.300 0.003 0.000 0.996 220 R CA -0.716 55.386 56.100 0.003 0.000 0.961 220 R CB 1.547 31.848 30.300 0.003 0.000 1.182 220 R HN 0.409 nan 8.270 nan 0.000 0.479 221 E N 1.617 121.819 120.200 0.003 0.000 3.832 221 E HA 0.086 4.436 4.350 0.000 0.000 0.250 221 E C -0.827 175.774 176.600 0.002 0.000 1.215 221 E CA -0.203 56.198 56.400 0.002 0.000 1.179 221 E CB 0.471 30.173 29.700 0.003 0.000 1.270 221 E HN 0.312 nan 8.360 nan 0.000 0.405 222 E N 1.969 122.171 120.200 0.002 0.000 2.892 222 E HA -0.100 4.250 4.350 0.000 0.000 0.273 222 E C -1.592 175.009 176.600 0.002 0.000 0.921 222 E CA -0.093 56.308 56.400 0.002 0.000 0.968 222 E CB 0.424 30.125 29.700 0.002 0.000 0.941 222 E HN 0.430 nan 8.360 nan 0.000 0.492 223 P HA 0.164 nan 4.420 nan 0.000 0.254 223 P C -0.359 176.942 177.300 0.002 0.000 1.494 223 P CA 0.180 63.282 63.100 0.002 0.000 0.961 223 P CB 0.686 32.387 31.700 0.001 0.000 1.493 224 E N 1.453 121.654 120.200 0.002 0.000 2.244 224 E HA 0.395 4.745 4.350 0.000 0.000 0.266 224 E C -2.694 173.907 176.600 0.003 0.000 0.914 224 E CA -2.631 53.770 56.400 0.002 0.000 0.794 224 E CB 1.610 31.311 29.700 0.002 0.000 1.210 224 E HN 0.091 nan 8.360 nan 0.000 0.414 225 P HA -0.006 nan 4.420 nan 0.000 0.271 225 P C 0.326 177.628 177.300 0.003 0.000 1.216 225 P CA -0.304 62.798 63.100 0.003 0.000 0.771 225 P CB 0.474 32.176 31.700 0.003 0.000 0.864 226 C N 6.385 125.688 119.300 0.004 0.000 2.523 226 C HA 0.040 4.500 4.460 0.000 0.000 0.406 226 C C -0.877 174.116 174.990 0.004 0.000 1.449 226 C CA -0.916 58.104 59.018 0.004 0.000 1.588 226 C CB -1.193 26.549 27.740 0.004 0.000 2.514 226 C HN 0.470 nan 8.230 nan 0.000 0.606 227 P HA -0.052 nan 4.420 nan 0.000 0.223 227 P C 1.302 178.605 177.300 0.005 0.000 1.151 227 P CA 1.232 64.334 63.100 0.005 0.000 0.787 227 P CB -0.029 31.674 31.700 0.004 0.000 0.788 228 K N -0.093 120.310 120.400 0.005 0.000 2.243 228 K HA -0.035 4.286 4.320 0.000 0.000 0.201 228 K C 1.102 177.706 176.600 0.007 0.000 1.051 228 K CA 1.377 57.668 56.287 0.006 0.000 0.970 228 K CB -0.049 32.454 32.500 0.005 0.000 0.755 228 K HN 0.253 nan 8.250 nan 0.000 0.465 229 C N -1.021 118.283 119.300 0.007 0.000 3.491 229 C HA 0.441 4.901 4.460 0.000 0.000 0.298 229 C C 0.752 175.746 174.990 0.008 0.000 1.424 229 C CA -0.807 58.216 59.018 0.008 0.000 1.772 229 C CB -0.164 27.581 27.740 0.007 0.000 2.447 229 C HN 0.412 nan 8.230 nan 0.000 0.670 230 L N 1.449 122.676 121.223 0.007 0.000 4.001 230 L HA -0.204 4.136 4.340 0.000 0.000 0.413 230 L C 1.467 178.340 176.870 0.006 0.000 1.185 230 L CA 1.474 56.318 54.840 0.006 0.000 0.963 230 L CB -2.061 40.002 42.059 0.007 0.000 1.976 230 L HN 1.173 nan 8.230 nan 0.000 0.939 231 G N -1.073 107.731 108.800 0.005 0.000 2.175 231 G HA2 -0.344 3.616 3.960 0.000 0.000 0.244 231 G HA3 -0.344 3.616 3.960 0.000 0.000 0.244 231 G C 1.024 175.927 174.900 0.005 0.000 0.982 231 G CA 0.505 45.608 45.100 0.005 0.000 0.641 231 G HN 0.452 nan 8.290 nan 0.000 0.527 232 K N 0.034 120.438 120.400 0.006 0.000 2.305 232 K HA 0.341 4.661 4.320 0.000 0.000 0.199 232 K C 2.082 178.686 176.600 0.007 0.000 1.047 232 K CA 0.789 57.080 56.287 0.007 0.000 0.976 232 K CB -0.089 32.416 32.500 0.008 0.000 0.765 232 K HN 1.299 nan 8.250 nan 0.000 0.474 233 G N 1.302 110.106 108.800 0.006 0.000 2.184 233 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 233 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 233 G C 0.076 174.979 174.900 0.006 0.000 0.975 233 G CA 0.479 45.582 45.100 0.006 0.000 0.642 233 G HN 0.295 nan 8.290 nan 0.000 0.536 234 V N -1.770 118.148 119.914 0.007 0.000 3.114 234 V HA 0.900 5.020 4.120 0.000 0.000 0.308 234 V C 0.044 176.144 176.094 0.009 0.000 1.168 234 V CA -0.988 61.316 62.300 0.008 0.000 1.015 234 V CB 2.189 34.017 31.823 0.009 0.000 1.050 234 V HN 1.137 nan 8.190 nan 0.000 0.433 235 I N 0.229 120.805 120.570 0.009 0.000 2.957 235 I HA 0.691 4.861 4.170 0.000 0.000 0.310 235 I C -0.690 175.435 176.117 0.012 0.000 1.063 235 I CA -1.213 60.093 61.300 0.011 0.000 1.033 235 I CB 2.188 40.194 38.000 0.009 0.000 1.230 235 I HN 0.635 nan 8.210 nan 0.000 0.447 236 L N 2.673 123.905 121.223 0.015 0.000 2.397 236 L HA 0.338 4.678 4.340 0.000 0.000 0.271 236 L C 0.905 177.783 176.870 0.014 0.000 1.148 236 L CA -0.365 54.485 54.840 0.017 0.000 0.825 236 L CB 1.279 43.352 42.059 0.024 0.000 1.117 236 L HN 0.828 nan 8.230 nan 0.000 0.456 237 T N -0.938 113.624 114.554 0.013 0.000 2.770 237 T HA 0.365 4.715 4.350 0.000 0.000 0.281 237 T C 1.158 175.864 174.700 0.009 0.000 0.981 237 T CA -0.151 61.954 62.100 0.009 0.000 0.955 237 T CB 1.363 70.235 68.868 0.007 0.000 1.060 237 T HN 0.620 nan 8.240 nan 0.000 0.531 238 A N 0.048 122.870 122.820 0.004 0.000 1.902 238 A HA -0.095 4.225 4.320 0.000 0.000 0.217 238 A C 2.400 179.986 177.584 0.004 0.000 1.181 238 A CA 2.007 54.044 52.037 0.000 0.000 0.623 238 A CB -1.296 17.701 19.000 -0.006 0.000 0.818 238 A HN 0.885 nan 8.150 nan 0.000 0.443 239 Q N -0.056 119.747 119.800 0.004 0.000 2.084 239 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 239 Q C 1.900 177.912 176.000 0.020 0.000 0.978 239 Q CA 2.211 58.018 55.803 0.006 0.000 0.844 239 Q CB -0.942 27.797 28.738 0.002 0.000 0.898 239 Q HN 0.477 nan 8.270 nan 0.000 0.426 240 G N -0.658 108.156 108.800 0.023 0.000 2.408 240 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 240 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 240 G C 1.547 176.477 174.900 0.051 0.000 1.150 240 G CA 0.833 45.954 45.100 0.035 0.000 0.776 240 G HN 0.445 nan 8.290 nan 0.000 0.542 241 S N -0.121 115.605 115.700 0.044 0.000 2.368 241 S HA -0.108 4.362 4.470 0.000 0.000 0.224 241 S C 2.500 177.150 174.600 0.084 0.000 1.029 241 S CA 2.159 60.394 58.200 0.058 0.000 0.988 241 S CB -0.593 62.626 63.200 0.031 0.000 0.838 241 S HN 0.328 nan 8.310 nan 0.000 0.462 242 T N 2.668 117.255 114.554 0.055 0.000 2.684 242 T HA -0.011 4.339 4.350 0.000 0.000 0.267 242 T C 1.709 176.492 174.700 0.139 0.000 1.036 242 T CA 1.611 63.751 62.100 0.066 0.000 1.148 242 T CB -0.406 68.472 68.868 0.016 0.000 0.863 242 T HN 0.314 nan 8.240 nan 0.000 0.436 243 L N 0.143 121.434 121.223 0.114 0.000 2.027 243 L HA -0.022 4.318 4.340 0.000 0.000 0.206 243 L C 2.431 179.429 176.870 0.213 0.000 1.074 243 L CA 0.720 55.656 54.840 0.160 0.000 0.745 243 L CB -0.470 41.649 42.059 0.100 0.000 0.898 243 L HN 0.216 nan 8.230 nan 0.000 0.433 244 L N -0.767 120.546 121.223 0.150 0.000 2.083 244 L HA -0.272 4.068 4.340 0.000 0.000 0.209 244 L C 2.660 179.609 176.870 0.132 0.000 1.083 244 L CA 1.814 56.726 54.840 0.120 0.000 0.752 244 L CB -0.844 41.266 42.059 0.085 0.000 0.899 244 L HN 0.303 nan 8.230 nan 0.000 0.433 245 H N -1.336 117.783 119.070 0.082 0.000 2.321 245 H HA -0.250 4.306 4.556 0.000 0.000 0.300 245 H C 2.148 177.535 175.328 0.098 0.000 1.087 245 H CA 2.267 58.354 56.048 0.065 0.000 1.319 245 H CB -0.326 29.475 29.762 0.065 0.000 1.379 245 H HN 0.449 nan 8.280 nan 0.000 0.501 246 F N 1.548 121.601 119.950 0.172 0.000 2.095 246 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 246 F C 2.387 178.261 175.800 0.123 0.000 1.104 246 F CA 1.315 59.417 58.000 0.170 0.000 1.232 246 F CB -0.545 38.546 39.000 0.152 0.000 0.987 246 F HN 0.066 nan 8.300 nan 0.000 0.475 247 I N 0.834 121.384 120.570 -0.034 0.000 2.142 247 I HA -0.291 3.879 4.170 0.000 0.000 0.240 247 I C 2.333 178.334 176.117 -0.195 0.000 1.078 247 I CA 1.613 62.811 61.300 -0.169 0.000 1.343 247 I CB -1.459 36.541 38.000 0.000 0.000 1.046 247 I HN 0.224 nan 8.210 nan 0.000 0.405 248 K N 0.612 120.917 120.400 -0.159 0.000 2.103 248 K HA -0.229 4.091 4.320 0.000 0.000 0.207 248 K C 2.142 178.531 176.600 -0.352 0.000 1.048 248 K CA 1.406 57.575 56.287 -0.197 0.000 0.930 248 K CB -0.165 32.231 32.500 -0.174 0.000 0.716 248 K HN 0.227 nan 8.250 nan 0.000 0.444 249 K N 0.319 120.443 120.400 -0.460 0.000 2.057 249 K HA -0.161 4.159 4.320 0.000 0.000 0.207 249 K C 1.617 177.730 176.600 -0.812 0.000 1.049 249 K CA 1.357 57.250 56.287 -0.657 0.000 0.931 249 K CB 0.077 32.207 32.500 -0.616 0.000 0.714 249 K HN 0.332 nan 8.250 nan 0.000 0.440 250 H N -1.106 117.680 119.070 -0.473 0.000 2.592 250 H HA 0.137 4.693 4.556 0.000 0.000 0.265 250 H C 1.452 176.674 175.328 -0.178 0.000 0.955 250 H CA 0.631 56.470 56.048 -0.349 0.000 1.175 250 H CB 0.681 30.173 29.762 -0.450 0.000 1.433 250 H HN 0.212 nan 8.280 nan 0.000 0.537 251 I N -0.935 119.579 120.570 -0.094 0.000 4.181 251 I HA -0.040 4.130 4.170 0.000 0.000 0.331 251 I C 0.890 177.079 176.117 0.121 0.000 1.312 251 I CA 0.133 61.448 61.300 0.025 0.000 1.146 251 I CB 0.396 38.382 38.000 -0.025 0.000 1.074 251 I HN 0.232 nan 8.210 nan 0.000 0.402 252 H N -0.037 118.962 119.070 -0.118 0.000 4.988 252 H HA -0.276 4.280 4.556 0.000 0.000 0.062 252 H C 0.824 176.102 175.328 -0.083 0.000 0.573 252 H CA 2.245 58.228 56.048 -0.107 0.000 0.989 252 H CB -0.648 29.062 29.762 -0.086 0.000 0.461 252 H HN 0.383 nan 8.280 nan 0.000 0.781 253 E N 0.000 120.243 120.200 0.071 0.000 0.000 253 E HA 0.000 4.350 4.350 0.000 0.000 0.000 253 E CA 0.000 56.412 56.400 0.020 0.000 0.000 253 E CB 0.000 29.711 29.700 0.019 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000