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_F 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 55.299 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 4.077 123.989 119.914 -0.003 0.000 2.407 202 V HA -0.073 4.047 4.120 -0.001 0.000 0.248 202 V C 0.695 176.787 176.094 -0.005 0.000 1.055 202 V CA 1.586 63.883 62.300 -0.005 0.000 1.049 202 V CB -0.354 31.465 31.823 -0.008 0.000 0.662 202 V HN 0.665 nan 8.190 nan 0.000 0.455 203 I N -0.095 120.473 120.570 -0.002 0.000 2.497 203 I HA 0.587 4.757 4.170 -0.001 0.000 0.284 203 I C -0.109 176.009 176.117 0.002 0.000 1.060 203 I CA -0.367 60.933 61.300 -0.000 0.000 1.071 203 I CB 1.495 39.496 38.000 0.000 0.000 1.216 203 I HN 0.088 nan 8.210 nan 0.000 0.442 204 A N 4.028 126.850 122.820 0.002 0.000 2.252 204 A HA 0.515 4.835 4.320 -0.001 0.000 0.305 204 A C 1.193 178.780 177.584 0.005 0.000 1.097 204 A CA -0.232 51.807 52.037 0.004 0.000 0.849 204 A CB 0.604 19.605 19.000 0.003 0.000 1.142 204 A HN 0.717 nan 8.150 nan 0.000 0.499 205 T N 0.737 115.295 114.554 0.006 0.000 2.720 205 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 205 T C 1.322 176.026 174.700 0.007 0.000 1.037 205 T CA 2.294 64.399 62.100 0.008 0.000 1.144 205 T CB -0.512 68.361 68.868 0.007 0.000 0.864 205 T HN 0.910 nan 8.240 nan 0.000 0.444 206 D N 1.251 121.654 120.400 0.005 0.000 2.309 206 D HA -0.103 4.537 4.640 -0.001 0.000 0.212 206 D C 1.317 177.620 176.300 0.005 0.000 0.968 206 D CA 0.706 54.709 54.000 0.005 0.000 0.882 206 D CB -0.428 40.374 40.800 0.003 0.000 0.918 206 D HN 0.253 nan 8.370 nan 0.000 0.503 207 D N -0.383 120.020 120.400 0.005 0.000 2.323 207 D HA 0.062 4.702 4.640 -0.001 0.000 0.209 207 D C 1.835 178.138 176.300 0.006 0.000 0.973 207 D CA 0.354 54.356 54.000 0.004 0.000 0.874 207 D CB 0.373 41.174 40.800 0.002 0.000 0.930 207 D HN 0.343 nan 8.370 nan 0.000 0.521 208 L N -0.100 121.129 121.223 0.009 0.000 2.500 208 L HA 0.210 4.549 4.340 -0.001 0.000 0.219 208 L C 0.746 177.625 176.870 0.014 0.000 1.057 208 L CA 0.169 55.017 54.840 0.014 0.000 0.854 208 L CB 0.366 42.435 42.059 0.017 0.000 1.078 208 L HN -0.053 nan 8.230 nan 0.000 0.480 209 E N -0.406 119.801 120.200 0.012 0.000 2.430 209 E HA 0.537 4.886 4.350 -0.001 0.000 0.279 209 E C -1.164 175.441 176.600 0.009 0.000 1.003 209 E CA -0.795 55.612 56.400 0.011 0.000 0.801 209 E CB 2.222 31.930 29.700 0.013 0.000 1.313 209 E HN -0.078 nan 8.360 nan 0.000 0.459 210 T N -1.678 112.881 114.554 0.008 0.000 2.894 210 T HA 0.373 4.723 4.350 -0.001 0.000 0.309 210 T C -0.231 174.473 174.700 0.006 0.000 1.208 210 T CA -0.822 61.282 62.100 0.006 0.000 1.016 210 T CB 1.284 70.155 68.868 0.005 0.000 1.192 210 T HN 0.393 nan 8.240 nan 0.000 0.491 211 T N 1.697 116.254 114.554 0.005 0.000 2.891 211 T HA 0.042 4.391 4.350 -0.001 0.000 0.296 211 T C 0.865 175.568 174.700 0.005 0.000 1.025 211 T CA -0.116 61.987 62.100 0.005 0.000 1.149 211 T CB -0.486 68.384 68.868 0.004 0.000 1.007 211 T HN 0.990 nan 8.240 nan 0.000 0.528 212 C N 8.515 127.819 119.300 0.005 0.000 2.651 212 C HA 0.195 4.655 4.460 -0.001 0.000 0.410 212 C C -0.359 174.634 174.990 0.004 0.000 1.372 212 C CA -1.861 57.160 59.018 0.005 0.000 1.707 212 C CB -0.132 27.612 27.740 0.006 0.000 2.501 212 C HN 0.688 nan 8.230 nan 0.000 0.598 213 P HA -0.090 nan 4.420 nan 0.000 0.226 213 P C 0.928 178.230 177.300 0.003 0.000 1.153 213 P CA 1.391 64.493 63.100 0.003 0.000 0.777 213 P CB 0.072 31.774 31.700 0.003 0.000 0.794 214 N N 0.700 119.402 118.700 0.004 0.000 2.220 214 N HA -0.095 4.645 4.740 -0.001 0.000 0.182 214 N C 1.546 177.058 175.510 0.003 0.000 1.023 214 N CA 1.482 54.534 53.050 0.003 0.000 0.856 214 N CB -0.646 37.843 38.487 0.004 0.000 0.997 214 N HN 0.166 nan 8.380 nan 0.000 0.429 215 C N -1.016 118.286 119.300 0.004 0.000 2.906 215 C HA 0.473 4.933 4.460 -0.001 0.000 0.274 215 C C 0.311 175.303 174.990 0.003 0.000 1.257 215 C CA -0.686 58.334 59.018 0.003 0.000 1.695 215 C CB -1.348 26.394 27.740 0.004 0.000 1.958 215 C HN 0.408 nan 8.230 nan 0.000 0.619 216 N N 1.376 120.078 118.700 0.003 0.000 2.693 216 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 216 N C 1.107 176.619 175.510 0.003 0.000 1.119 216 N CA 1.824 54.876 53.050 0.003 0.000 0.717 216 N CB -1.615 36.873 38.487 0.003 0.000 1.071 216 N HN 1.429 nan 8.380 nan 0.000 0.555 217 G N -2.028 106.774 108.800 0.004 0.000 2.195 217 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.224 217 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.224 217 G C 0.933 175.836 174.900 0.004 0.000 0.990 217 G CA 1.180 46.282 45.100 0.004 0.000 0.639 217 G HN 1.030 nan 8.290 nan 0.000 0.514 218 S N 0.194 115.896 115.700 0.004 0.000 2.428 218 S HA 0.352 4.822 4.470 -0.001 0.000 0.230 218 S C 2.438 177.040 174.600 0.004 0.000 1.014 218 S CA 1.706 59.909 58.200 0.004 0.000 0.957 218 S CB -0.190 63.012 63.200 0.003 0.000 0.784 218 S HN 2.412 nan 8.310 nan 0.000 0.499 219 G N 1.294 110.096 108.800 0.004 0.000 2.155 219 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.257 219 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.257 219 G C -0.012 174.891 174.900 0.004 0.000 0.983 219 G CA 0.232 45.334 45.100 0.005 0.000 0.676 219 G HN 0.574 nan 8.290 nan 0.000 0.528 220 R N -0.044 120.458 120.500 0.004 0.000 2.686 220 R HA 0.582 4.922 4.340 -0.001 0.000 0.286 220 R C -0.661 175.641 176.300 0.003 0.000 0.969 220 R CA -0.846 55.256 56.100 0.003 0.000 0.898 220 R CB 1.718 32.020 30.300 0.003 0.000 1.183 220 R HN 0.413 nan 8.270 nan 0.000 0.456 221 E N 1.940 122.142 120.200 0.003 0.000 3.037 221 E HA 0.119 4.468 4.350 -0.001 0.000 0.220 221 E C -0.917 175.684 176.600 0.003 0.000 1.142 221 E CA -0.374 56.028 56.400 0.003 0.000 0.888 221 E CB 0.651 30.353 29.700 0.003 0.000 1.329 221 E HN 0.335 nan 8.360 nan 0.000 0.409 222 E N 2.565 122.766 120.200 0.002 0.000 2.568 222 E HA -0.064 4.286 4.350 -0.001 0.000 0.262 222 E C -1.632 174.969 176.600 0.002 0.000 0.961 222 E CA -0.480 55.922 56.400 0.002 0.000 0.945 222 E CB 0.662 30.364 29.700 0.002 0.000 0.924 222 E HN 0.356 nan 8.360 nan 0.000 0.467 223 P HA 0.198 nan 4.420 nan 0.000 0.243 223 P C -0.884 176.417 177.300 0.002 0.000 1.672 223 P CA 0.038 63.139 63.100 0.002 0.000 1.000 223 P CB 0.500 32.201 31.700 0.002 0.000 1.562 224 E N 1.253 121.454 120.200 0.002 0.000 2.320 224 E HA 0.420 4.769 4.350 -0.001 0.000 0.264 224 E C -2.726 173.876 176.600 0.003 0.000 0.923 224 E CA -2.469 53.933 56.400 0.003 0.000 0.796 224 E CB 1.419 31.121 29.700 0.003 0.000 1.262 224 E HN 0.074 nan 8.360 nan 0.000 0.428 225 P HA 0.001 nan 4.420 nan 0.000 0.271 225 P C 0.226 177.529 177.300 0.004 0.000 1.218 225 P CA -0.282 62.820 63.100 0.004 0.000 0.780 225 P CB 0.500 32.203 31.700 0.004 0.000 0.901 226 C N 5.685 124.988 119.300 0.004 0.000 2.633 226 C HA 0.126 4.586 4.460 -0.001 0.000 0.415 226 C C -0.974 174.019 174.990 0.005 0.000 1.393 226 C CA -1.190 57.831 59.018 0.005 0.000 1.700 226 C CB -0.969 26.773 27.740 0.005 0.000 2.541 226 C HN 0.450 nan 8.230 nan 0.000 0.603 227 P HA -0.023 nan 4.420 nan 0.000 0.229 227 P C 1.184 178.488 177.300 0.006 0.000 1.160 227 P CA 1.155 64.259 63.100 0.006 0.000 0.777 227 P CB -0.018 31.685 31.700 0.005 0.000 0.814 228 K N -0.123 120.281 120.400 0.006 0.000 2.262 228 K HA -0.012 4.307 4.320 -0.001 0.000 0.200 228 K C 1.202 177.806 176.600 0.008 0.000 1.049 228 K CA 1.269 57.560 56.287 0.007 0.000 0.979 228 K CB -0.009 32.495 32.500 0.006 0.000 0.773 228 K HN 0.240 nan 8.250 nan 0.000 0.474 229 C N -1.103 118.202 119.300 0.008 0.000 3.491 229 C HA 0.414 4.873 4.460 -0.001 0.000 0.298 229 C C 0.572 175.567 174.990 0.009 0.000 1.424 229 C CA -0.810 58.214 59.018 0.009 0.000 1.772 229 C CB -0.685 27.060 27.740 0.008 0.000 2.447 229 C HN 0.484 nan 8.230 nan 0.000 0.670 230 L N 1.800 123.028 121.223 0.008 0.000 3.737 230 L HA -0.040 4.300 4.340 -0.001 0.000 0.418 230 L C 1.224 178.099 176.870 0.007 0.000 1.216 230 L CA 1.447 56.291 54.840 0.008 0.000 0.915 230 L CB -1.423 40.642 42.059 0.009 0.000 1.834 230 L HN 1.518 nan 8.230 nan 0.000 0.943 231 G N -1.426 107.377 108.800 0.006 0.000 2.179 231 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.260 231 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.260 231 G C 1.022 175.925 174.900 0.006 0.000 0.977 231 G CA 0.527 45.630 45.100 0.006 0.000 0.641 231 G HN 0.562 nan 8.290 nan 0.000 0.533 232 K N -0.004 120.400 120.400 0.007 0.000 2.365 232 K HA 0.361 4.680 4.320 -0.001 0.000 0.197 232 K C 2.088 178.693 176.600 0.007 0.000 1.042 232 K CA 0.745 57.037 56.287 0.008 0.000 0.987 232 K CB -0.047 32.459 32.500 0.009 0.000 0.779 232 K HN 1.291 nan 8.250 nan 0.000 0.484 233 G N 1.264 110.068 108.800 0.007 0.000 2.184 233 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.264 233 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.264 233 G C 0.118 175.022 174.900 0.007 0.000 0.975 233 G CA 0.465 45.569 45.100 0.006 0.000 0.642 233 G HN 0.294 nan 8.290 nan 0.000 0.536 234 V N -1.734 118.185 119.914 0.008 0.000 3.114 234 V HA 0.904 5.023 4.120 -0.001 0.000 0.308 234 V C 0.028 176.128 176.094 0.010 0.000 1.168 234 V CA -0.984 61.321 62.300 0.008 0.000 1.015 234 V CB 2.154 33.983 31.823 0.009 0.000 1.050 234 V HN 1.125 nan 8.190 nan 0.000 0.433 235 I N -0.034 120.542 120.570 0.010 0.000 3.002 235 I HA 0.702 4.871 4.170 -0.001 0.000 0.310 235 I C -0.692 175.432 176.117 0.012 0.000 1.087 235 I CA -1.219 60.087 61.300 0.011 0.000 1.017 235 I CB 2.170 40.175 38.000 0.009 0.000 1.226 235 I HN 0.619 nan 8.210 nan 0.000 0.443 236 L N 2.325 123.557 121.223 0.015 0.000 2.395 236 L HA 0.390 4.730 4.340 -0.001 0.000 0.269 236 L C 0.864 177.742 176.870 0.013 0.000 1.133 236 L CA -0.425 54.426 54.840 0.017 0.000 0.812 236 L CB 1.339 43.412 42.059 0.024 0.000 1.125 236 L HN 0.838 nan 8.230 nan 0.000 0.452 237 T N -1.271 113.290 114.554 0.012 0.000 2.810 237 T HA 0.390 4.739 4.350 -0.001 0.000 0.277 237 T C 1.129 175.834 174.700 0.008 0.000 0.973 237 T CA -0.145 61.960 62.100 0.008 0.000 0.949 237 T CB 1.386 70.258 68.868 0.006 0.000 1.075 237 T HN 0.613 nan 8.240 nan 0.000 0.537 238 A N -0.038 122.784 122.820 0.003 0.000 1.933 238 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 238 A C 2.385 179.971 177.584 0.003 0.000 1.175 238 A CA 1.994 54.031 52.037 -0.001 0.000 0.628 238 A CB -1.234 17.762 19.000 -0.007 0.000 0.814 238 A HN 0.877 nan 8.150 nan 0.000 0.444 239 Q N -0.089 119.713 119.800 0.004 0.000 2.079 239 Q HA 0.005 4.345 4.340 -0.001 0.000 0.200 239 Q C 1.933 177.945 176.000 0.019 0.000 0.974 239 Q CA 2.153 57.960 55.803 0.006 0.000 0.840 239 Q CB -0.981 27.758 28.738 0.001 0.000 0.898 239 Q HN 0.453 nan 8.270 nan 0.000 0.430 240 G N -0.461 108.352 108.800 0.022 0.000 2.422 240 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 240 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 240 G C 1.569 176.498 174.900 0.049 0.000 1.146 240 G CA 0.932 46.052 45.100 0.033 0.000 0.769 240 G HN 0.451 nan 8.290 nan 0.000 0.547 241 S N -0.066 115.660 115.700 0.043 0.000 2.356 241 S HA -0.127 4.343 4.470 -0.001 0.000 0.223 241 S C 2.520 177.171 174.600 0.084 0.000 1.032 241 S CA 2.232 60.465 58.200 0.056 0.000 1.005 241 S CB -0.675 62.541 63.200 0.027 0.000 0.867 241 S HN 0.348 nan 8.310 nan 0.000 0.449 242 T N 2.946 117.534 114.554 0.056 0.000 2.684 242 T HA -0.037 4.313 4.350 -0.001 0.000 0.267 242 T C 1.725 176.509 174.700 0.140 0.000 1.036 242 T CA 1.640 63.782 62.100 0.071 0.000 1.148 242 T CB -0.426 68.455 68.868 0.021 0.000 0.863 242 T HN 0.328 nan 8.240 nan 0.000 0.436 243 L N 0.164 121.454 121.223 0.112 0.000 2.027 243 L HA 0.001 4.340 4.340 -0.001 0.000 0.206 243 L C 2.542 179.534 176.870 0.203 0.000 1.074 243 L CA 1.103 56.034 54.840 0.151 0.000 0.745 243 L CB -0.581 41.534 42.059 0.093 0.000 0.898 243 L HN 0.249 nan 8.230 nan 0.000 0.433 244 L N -1.011 120.300 121.223 0.146 0.000 2.083 244 L HA -0.255 4.084 4.340 -0.001 0.000 0.209 244 L C 2.768 179.715 176.870 0.128 0.000 1.083 244 L CA 1.105 56.014 54.840 0.116 0.000 0.752 244 L CB -0.775 41.334 42.059 0.084 0.000 0.899 244 L HN 0.403 nan 8.230 nan 0.000 0.433 245 H N -0.320 118.799 119.070 0.082 0.000 2.353 245 H HA -0.254 4.302 4.556 -0.000 0.000 0.300 245 H C 2.221 177.610 175.328 0.102 0.000 1.090 245 H CA 2.193 58.282 56.048 0.068 0.000 1.327 245 H CB -0.042 29.763 29.762 0.071 0.000 1.383 245 H HN 0.298 nan 8.280 nan 0.000 0.508 246 F N 1.445 121.476 119.950 0.134 0.000 2.075 246 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 246 F C 2.396 178.259 175.800 0.104 0.000 1.113 246 F CA 1.187 59.270 58.000 0.138 0.000 1.218 246 F CB -0.593 38.476 39.000 0.115 0.000 0.984 246 F HN 0.040 nan 8.300 nan 0.000 0.472 247 I N 0.985 121.523 120.570 -0.054 0.000 2.127 247 I HA -0.315 3.854 4.170 -0.001 0.000 0.241 247 I C 2.316 178.301 176.117 -0.221 0.000 1.075 247 I CA 1.696 62.881 61.300 -0.193 0.000 1.334 247 I CB -1.497 36.492 38.000 -0.019 0.000 1.040 247 I HN 0.234 nan 8.210 nan 0.000 0.405 248 K N 0.575 120.872 120.400 -0.171 0.000 2.103 248 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 248 K C 2.129 178.490 176.600 -0.398 0.000 1.048 248 K CA 1.479 57.640 56.287 -0.211 0.000 0.930 248 K CB -0.201 32.203 32.500 -0.159 0.000 0.716 248 K HN 0.260 nan 8.250 nan 0.000 0.444 249 K N 0.444 120.552 120.400 -0.487 0.000 2.057 249 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 249 K C 1.573 177.649 176.600 -0.873 0.000 1.049 249 K CA 1.344 57.212 56.287 -0.698 0.000 0.931 249 K CB 0.059 32.200 32.500 -0.598 0.000 0.714 249 K HN 0.328 nan 8.250 nan 0.000 0.440 250 H N -0.953 117.787 119.070 -0.549 0.000 2.553 250 H HA 0.139 4.695 4.556 -0.000 0.000 0.265 250 H C 1.476 176.630 175.328 -0.291 0.000 0.964 250 H CA 0.700 56.490 56.048 -0.430 0.000 1.156 250 H CB 0.645 30.090 29.762 -0.527 0.000 1.411 250 H HN 0.244 nan 8.280 nan 0.000 0.558 251 I N -1.660 118.786 120.570 -0.207 0.000 4.338 251 I HA -0.025 4.145 4.170 -0.001 0.000 0.315 251 I C 0.564 176.691 176.117 0.016 0.000 1.262 251 I CA 0.208 61.465 61.300 -0.070 0.000 1.298 251 I CB 0.585 38.545 38.000 -0.067 0.000 1.257 251 I HN 0.124 nan 8.210 nan 0.000 0.444 252 H N 0.831 119.836 119.070 -0.108 0.000 4.339 252 H HA -0.217 4.339 4.556 -0.000 0.000 0.128 252 H C 0.446 175.732 175.328 -0.070 0.000 0.719 252 H CA 1.598 57.587 56.048 -0.097 0.000 1.252 252 H CB -0.457 29.254 29.762 -0.084 0.000 0.741 252 H HN 0.551 nan 8.280 nan 0.000 0.528 253 E N 0.000 120.223 120.200 0.038 0.000 0.000 253 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 253 E CA 0.000 56.410 56.400 0.016 0.000 0.000 253 E CB 0.000 29.715 29.700 0.025 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000