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_O 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 -0.001 0.000 1.140 201 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 201 M CB 0.000 32.601 32.600 0.001 0.000 1.302 202 V N 4.203 124.116 119.914 -0.002 0.000 2.324 202 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 202 V C 0.812 176.904 176.094 -0.004 0.000 1.060 202 V CA 1.750 64.047 62.300 -0.004 0.000 1.042 202 V CB -0.320 31.499 31.823 -0.006 0.000 0.650 202 V HN 0.674 nan 8.190 nan 0.000 0.450 203 I N 0.050 120.619 120.570 -0.001 0.000 2.466 203 I HA 0.535 4.705 4.170 -0.000 0.000 0.279 203 I C 0.012 176.131 176.117 0.003 0.000 1.033 203 I CA -0.338 60.962 61.300 0.000 0.000 1.123 203 I CB 1.253 39.254 38.000 0.001 0.000 1.237 203 I HN 0.112 nan 8.210 nan 0.000 0.460 204 A N 3.952 126.774 122.820 0.003 0.000 2.257 204 A HA 0.452 4.772 4.320 -0.000 0.000 0.289 204 A C 1.274 178.862 177.584 0.006 0.000 1.095 204 A CA -0.191 51.849 52.037 0.004 0.000 0.836 204 A CB 0.515 19.517 19.000 0.003 0.000 1.111 204 A HN 0.688 nan 8.150 nan 0.000 0.497 205 T N 0.768 115.326 114.554 0.006 0.000 2.759 205 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 205 T C 1.294 175.999 174.700 0.007 0.000 1.042 205 T CA 2.066 64.171 62.100 0.008 0.000 1.140 205 T CB -0.385 68.487 68.868 0.008 0.000 0.864 205 T HN 0.883 nan 8.240 nan 0.000 0.455 206 D N 1.043 121.447 120.400 0.006 0.000 2.371 206 D HA -0.073 4.567 4.640 -0.000 0.000 0.221 206 D C 1.138 177.441 176.300 0.005 0.000 0.986 206 D CA 0.512 54.515 54.000 0.005 0.000 0.899 206 D CB -0.329 40.473 40.800 0.004 0.000 0.902 206 D HN 0.241 nan 8.370 nan 0.000 0.530 207 D N -0.020 120.383 120.400 0.005 0.000 2.289 207 D HA 0.065 4.705 4.640 -0.000 0.000 0.207 207 D C 2.011 178.315 176.300 0.007 0.000 0.966 207 D CA 0.303 54.306 54.000 0.004 0.000 0.868 207 D CB 0.424 41.226 40.800 0.003 0.000 0.943 207 D HN 0.327 nan 8.370 nan 0.000 0.514 208 L N 0.056 121.285 121.223 0.010 0.000 2.357 208 L HA 0.187 4.527 4.340 -0.000 0.000 0.211 208 L C 0.727 177.606 176.870 0.015 0.000 1.075 208 L CA 0.288 55.137 54.840 0.014 0.000 0.830 208 L CB 0.231 42.301 42.059 0.017 0.000 0.996 208 L HN -0.037 nan 8.230 nan 0.000 0.467 209 E N -0.464 119.743 120.200 0.012 0.000 2.392 209 E HA 0.480 4.830 4.350 -0.000 0.000 0.279 209 E C -1.144 175.461 176.600 0.008 0.000 0.964 209 E CA -0.811 55.596 56.400 0.011 0.000 0.777 209 E CB 2.063 31.771 29.700 0.012 0.000 1.249 209 E HN -0.064 nan 8.360 nan 0.000 0.449 210 T N -1.280 113.278 114.554 0.007 0.000 2.906 210 T HA 0.421 4.771 4.350 -0.000 0.000 0.295 210 T C -0.055 174.648 174.700 0.006 0.000 1.075 210 T CA -0.774 61.330 62.100 0.006 0.000 1.005 210 T CB 1.410 70.281 68.868 0.005 0.000 1.136 210 T HN 0.377 nan 8.240 nan 0.000 0.498 211 T N 1.635 116.192 114.554 0.005 0.000 2.905 211 T HA 0.069 4.419 4.350 -0.000 0.000 0.299 211 T C 0.740 175.443 174.700 0.004 0.000 1.024 211 T CA -0.187 61.916 62.100 0.004 0.000 1.151 211 T CB -0.382 68.489 68.868 0.004 0.000 0.987 211 T HN 0.955 nan 8.240 nan 0.000 0.535 212 C N 8.443 127.746 119.300 0.005 0.000 2.651 212 C HA 0.215 4.675 4.460 -0.000 0.000 0.410 212 C C -0.432 174.560 174.990 0.004 0.000 1.372 212 C CA -1.847 57.174 59.018 0.005 0.000 1.707 212 C CB -0.137 27.605 27.740 0.005 0.000 2.501 212 C HN 0.686 nan 8.230 nan 0.000 0.598 213 P HA -0.075 nan 4.420 nan 0.000 0.229 213 P C 1.055 178.356 177.300 0.003 0.000 1.160 213 P CA 1.190 64.292 63.100 0.003 0.000 0.777 213 P CB 0.025 31.727 31.700 0.002 0.000 0.814 214 N N 0.674 119.376 118.700 0.003 0.000 2.300 214 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 214 N C 1.431 176.943 175.510 0.003 0.000 1.016 214 N CA 1.355 54.407 53.050 0.003 0.000 0.876 214 N CB -0.505 37.984 38.487 0.003 0.000 0.979 214 N HN 0.209 nan 8.380 nan 0.000 0.432 215 C N -1.753 117.549 119.300 0.003 0.000 3.336 215 C HA 0.466 4.926 4.460 -0.000 0.000 0.291 215 C C 0.806 175.798 174.990 0.003 0.000 1.363 215 C CA -0.341 58.679 59.018 0.003 0.000 1.737 215 C CB -1.570 26.172 27.740 0.003 0.000 2.274 215 C HN 0.562 nan 8.230 nan 0.000 0.663 216 N N 0.959 119.660 118.700 0.003 0.000 2.714 216 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 216 N C 0.990 176.502 175.510 0.003 0.000 1.117 216 N CA 0.811 53.863 53.050 0.003 0.000 0.719 216 N CB -1.213 37.276 38.487 0.002 0.000 1.081 216 N HN 1.476 nan 8.380 nan 0.000 0.557 217 G N -1.931 106.871 108.800 0.003 0.000 2.201 217 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.212 217 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.212 217 G C 0.719 175.621 174.900 0.004 0.000 0.994 217 G CA 0.902 46.004 45.100 0.004 0.000 0.644 217 G HN 1.055 nan 8.290 nan 0.000 0.508 218 S N 0.167 115.869 115.700 0.003 0.000 2.414 218 S HA 0.357 4.827 4.470 -0.000 0.000 0.227 218 S C 2.429 177.031 174.600 0.003 0.000 1.022 218 S CA 1.779 59.980 58.200 0.003 0.000 0.958 218 S CB -0.168 63.034 63.200 0.003 0.000 0.797 218 S HN 2.403 nan 8.310 nan 0.000 0.493 219 G N 1.246 110.048 108.800 0.004 0.000 2.148 219 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 219 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 219 G C 0.035 174.937 174.900 0.004 0.000 0.981 219 G CA 0.218 45.320 45.100 0.004 0.000 0.670 219 G HN 0.574 nan 8.290 nan 0.000 0.528 220 R N -0.124 120.378 120.500 0.003 0.000 2.803 220 R HA 0.722 5.062 4.340 -0.000 0.000 0.276 220 R C -0.303 175.999 176.300 0.003 0.000 0.978 220 R CA -0.870 55.232 56.100 0.003 0.000 0.939 220 R CB 1.605 31.906 30.300 0.003 0.000 1.179 220 R HN 0.396 nan 8.270 nan 0.000 0.472 221 E N 1.708 121.909 120.200 0.003 0.000 3.832 221 E HA 0.083 4.433 4.350 -0.000 0.000 0.250 221 E C -0.842 175.759 176.600 0.002 0.000 1.215 221 E CA -0.189 56.213 56.400 0.002 0.000 1.179 221 E CB 0.475 30.177 29.700 0.002 0.000 1.270 221 E HN 0.325 nan 8.360 nan 0.000 0.405 222 E N 1.789 121.991 120.200 0.002 0.000 3.142 222 E HA -0.121 4.229 4.350 -0.000 0.000 0.276 222 E C -1.579 175.022 176.600 0.002 0.000 0.887 222 E CA 0.017 56.418 56.400 0.002 0.000 0.975 222 E CB 0.300 30.001 29.700 0.002 0.000 0.937 222 E HN 0.425 nan 8.360 nan 0.000 0.516 223 P HA 0.149 nan 4.420 nan 0.000 0.258 223 P C -0.188 177.113 177.300 0.002 0.000 1.416 223 P CA 0.216 63.317 63.100 0.002 0.000 0.927 223 P CB 0.747 32.448 31.700 0.002 0.000 1.444 224 E N 1.424 121.626 120.200 0.002 0.000 2.232 224 E HA 0.403 4.753 4.350 -0.000 0.000 0.264 224 E C -2.559 174.042 176.600 0.003 0.000 0.973 224 E CA -2.481 53.920 56.400 0.002 0.000 0.849 224 E CB 1.060 30.761 29.700 0.002 0.000 1.198 224 E HN 0.101 nan 8.360 nan 0.000 0.407 225 P HA 0.026 nan 4.420 nan 0.000 0.275 225 P C 0.184 177.486 177.300 0.003 0.000 1.228 225 P CA -0.388 62.714 63.100 0.003 0.000 0.786 225 P CB 0.558 32.260 31.700 0.003 0.000 0.927 226 C N 6.011 125.313 119.300 0.004 0.000 2.592 226 C HA 0.081 4.541 4.460 -0.000 0.000 0.408 226 C C -0.678 174.314 174.990 0.004 0.000 1.436 226 C CA -1.110 57.910 59.018 0.004 0.000 1.595 226 C CB -0.983 26.760 27.740 0.004 0.000 2.487 226 C HN 0.473 nan 8.230 nan 0.000 0.610 227 P HA -0.047 nan 4.420 nan 0.000 0.233 227 P C 1.086 178.389 177.300 0.005 0.000 1.167 227 P CA 1.148 64.251 63.100 0.004 0.000 0.770 227 P CB -0.009 31.694 31.700 0.004 0.000 0.837 228 K N 0.442 120.845 120.400 0.005 0.000 2.211 228 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 228 K C 1.466 178.070 176.600 0.007 0.000 1.052 228 K CA 1.393 57.683 56.287 0.005 0.000 0.973 228 K CB -0.006 32.497 32.500 0.005 0.000 0.766 228 K HN 0.225 nan 8.250 nan 0.000 0.466 229 C N -0.592 118.711 119.300 0.006 0.000 3.243 229 C HA 0.411 4.871 4.460 -0.000 0.000 0.286 229 C C 0.588 175.582 174.990 0.007 0.000 1.373 229 C CA -0.873 58.150 59.018 0.007 0.000 1.749 229 C CB -0.813 26.931 27.740 0.007 0.000 2.313 229 C HN 0.526 nan 8.230 nan 0.000 0.644 230 L N 1.963 123.190 121.223 0.007 0.000 3.742 230 L HA -0.040 4.300 4.340 -0.000 0.000 0.431 230 L C 1.202 178.075 176.870 0.006 0.000 1.220 230 L CA 1.408 56.251 54.840 0.006 0.000 0.863 230 L CB -1.450 40.613 42.059 0.007 0.000 1.751 230 L HN 1.499 nan 8.230 nan 0.000 0.922 231 G N -1.088 107.715 108.800 0.005 0.000 2.162 231 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.260 231 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.260 231 G C 1.046 175.949 174.900 0.005 0.000 0.976 231 G CA 0.580 45.683 45.100 0.005 0.000 0.655 231 G HN 0.589 nan 8.290 nan 0.000 0.533 232 K N -0.287 120.117 120.400 0.006 0.000 2.314 232 K HA 0.373 4.693 4.320 -0.000 0.000 0.198 232 K C 2.069 178.673 176.600 0.006 0.000 1.045 232 K CA 0.696 56.987 56.287 0.007 0.000 0.988 232 K CB 0.050 32.554 32.500 0.008 0.000 0.783 232 K HN 1.266 nan 8.250 nan 0.000 0.484 233 G N 1.407 110.210 108.800 0.006 0.000 2.179 233 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 233 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 233 G C 0.082 174.986 174.900 0.006 0.000 0.977 233 G CA 0.401 45.505 45.100 0.005 0.000 0.641 233 G HN 0.274 nan 8.290 nan 0.000 0.533 234 V N -1.603 118.315 119.914 0.007 0.000 3.007 234 V HA 0.903 5.023 4.120 -0.000 0.000 0.311 234 V C 0.026 176.125 176.094 0.009 0.000 1.120 234 V CA -1.045 61.260 62.300 0.008 0.000 0.980 234 V CB 2.190 34.018 31.823 0.008 0.000 1.033 234 V HN 1.141 nan 8.190 nan 0.000 0.429 235 I N 0.504 121.080 120.570 0.009 0.000 2.646 235 I HA 0.683 4.853 4.170 -0.000 0.000 0.299 235 I C -0.615 175.509 176.117 0.011 0.000 1.036 235 I CA -1.078 60.228 61.300 0.010 0.000 1.074 235 I CB 2.107 40.112 38.000 0.008 0.000 1.258 235 I HN 0.626 nan 8.210 nan 0.000 0.430 236 L N 3.567 124.798 121.223 0.013 0.000 2.417 236 L HA 0.338 4.678 4.340 -0.000 0.000 0.268 236 L C 0.978 177.855 176.870 0.012 0.000 1.158 236 L CA -0.314 54.535 54.840 0.016 0.000 0.819 236 L CB 1.154 43.226 42.059 0.022 0.000 1.112 236 L HN 0.837 nan 8.230 nan 0.000 0.458 237 T N -1.187 113.374 114.554 0.012 0.000 2.824 237 T HA 0.406 4.756 4.350 -0.000 0.000 0.277 237 T C 1.123 175.828 174.700 0.008 0.000 0.975 237 T CA -0.167 61.937 62.100 0.008 0.000 0.966 237 T CB 1.500 70.372 68.868 0.007 0.000 1.054 237 T HN 0.617 nan 8.240 nan 0.000 0.533 238 A N 0.120 122.942 122.820 0.003 0.000 1.908 238 A HA -0.106 4.213 4.320 -0.000 0.000 0.218 238 A C 2.379 179.965 177.584 0.004 0.000 1.181 238 A CA 2.066 54.103 52.037 -0.000 0.000 0.627 238 A CB -1.287 17.709 19.000 -0.006 0.000 0.818 238 A HN 0.873 nan 8.150 nan 0.000 0.445 239 Q N -0.066 119.737 119.800 0.005 0.000 2.119 239 Q HA -0.007 4.333 4.340 -0.000 0.000 0.201 239 Q C 1.917 177.929 176.000 0.020 0.000 0.972 239 Q CA 2.111 57.918 55.803 0.007 0.000 0.847 239 Q CB -0.982 27.757 28.738 0.002 0.000 0.903 239 Q HN 0.477 nan 8.270 nan 0.000 0.433 240 G N -0.543 108.271 108.800 0.023 0.000 2.418 240 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 240 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 240 G C 1.561 176.491 174.900 0.050 0.000 1.158 240 G CA 0.952 46.072 45.100 0.034 0.000 0.771 240 G HN 0.461 nan 8.290 nan 0.000 0.545 241 S N -0.097 115.629 115.700 0.044 0.000 2.382 241 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 241 S C 2.478 177.132 174.600 0.090 0.000 1.027 241 S CA 2.249 60.484 58.200 0.059 0.000 0.991 241 S CB -0.599 62.620 63.200 0.031 0.000 0.823 241 S HN 0.348 nan 8.310 nan 0.000 0.469 242 T N 2.693 117.286 114.554 0.064 0.000 2.708 242 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 242 T C 1.727 176.518 174.700 0.152 0.000 1.037 242 T CA 1.601 63.748 62.100 0.080 0.000 1.146 242 T CB -0.403 68.480 68.868 0.025 0.000 0.865 242 T HN 0.336 nan 8.240 nan 0.000 0.435 243 L N 0.201 121.496 121.223 0.119 0.000 2.056 243 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 243 L C 2.445 179.440 176.870 0.210 0.000 1.078 243 L CA 0.685 55.622 54.840 0.162 0.000 0.749 243 L CB -0.539 41.579 42.059 0.098 0.000 0.901 243 L HN 0.200 nan 8.230 nan 0.000 0.433 244 L N -0.621 120.691 121.223 0.149 0.000 2.017 244 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 244 L C 2.719 179.667 176.870 0.130 0.000 1.073 244 L CA 1.869 56.779 54.840 0.117 0.000 0.745 244 L CB -0.921 41.190 42.059 0.086 0.000 0.894 244 L HN 0.295 nan 8.230 nan 0.000 0.432 245 H N -1.382 117.736 119.070 0.080 0.000 2.352 245 H HA -0.264 4.292 4.556 -0.000 0.000 0.299 245 H C 2.148 177.537 175.328 0.102 0.000 1.097 245 H CA 2.295 58.382 56.048 0.065 0.000 1.311 245 H CB -0.247 29.553 29.762 0.064 0.000 1.377 245 H HN 0.458 nan 8.280 nan 0.000 0.504 246 F N 1.443 121.472 119.950 0.130 0.000 2.075 246 F HA -0.207 4.320 4.527 0.000 0.000 0.297 246 F C 2.398 178.257 175.800 0.098 0.000 1.113 246 F CA 1.230 59.310 58.000 0.133 0.000 1.218 246 F CB -0.563 38.511 39.000 0.124 0.000 0.984 246 F HN 0.043 nan 8.300 nan 0.000 0.472 247 I N 0.941 121.456 120.570 -0.091 0.000 2.163 247 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 247 I C 2.258 178.249 176.117 -0.210 0.000 1.085 247 I CA 1.589 62.762 61.300 -0.211 0.000 1.347 247 I CB -1.479 36.503 38.000 -0.029 0.000 1.044 247 I HN 0.245 nan 8.210 nan 0.000 0.408 248 K N 0.646 120.942 120.400 -0.173 0.000 2.097 248 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 248 K C 2.136 178.520 176.600 -0.361 0.000 1.049 248 K CA 1.259 57.424 56.287 -0.203 0.000 0.933 248 K CB -0.156 32.244 32.500 -0.168 0.000 0.717 248 K HN 0.250 nan 8.250 nan 0.000 0.442 249 K N 0.480 120.601 120.400 -0.465 0.000 2.057 249 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 249 K C 1.818 177.955 176.600 -0.772 0.000 1.050 249 K CA 1.332 57.227 56.287 -0.652 0.000 0.935 249 K CB 0.055 32.200 32.500 -0.592 0.000 0.715 249 K HN 0.314 nan 8.250 nan 0.000 0.439 250 H N -0.739 118.041 119.070 -0.483 0.000 2.525 250 H HA 0.086 4.642 4.556 0.000 0.000 0.275 250 H C 1.757 177.006 175.328 -0.132 0.000 0.984 250 H CA 0.966 56.818 56.048 -0.327 0.000 1.264 250 H CB 0.518 30.014 29.762 -0.443 0.000 1.432 250 H HN 0.222 nan 8.280 nan 0.000 0.549 251 I N -0.678 119.860 120.570 -0.054 0.000 4.070 251 I HA -0.048 4.122 4.170 -0.000 0.000 0.328 251 I C 0.719 176.915 176.117 0.132 0.000 1.298 251 I CA 0.219 61.544 61.300 0.041 0.000 1.173 251 I CB 0.254 38.242 38.000 -0.020 0.000 1.051 251 I HN 0.152 nan 8.210 nan 0.000 0.409 252 H N 0.295 119.301 119.070 -0.106 0.000 5.124 252 H HA -0.283 4.273 4.556 -0.000 0.000 0.068 252 H C 0.640 175.925 175.328 -0.072 0.000 0.548 252 H CA 2.039 58.030 56.048 -0.096 0.000 1.054 252 H CB -0.654 29.060 29.762 -0.080 0.000 0.498 252 H HN 0.458 nan 8.280 nan 0.000 0.739 253 E N 0.000 120.240 120.200 0.067 0.000 0.000 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 253 E CA 0.000 56.414 56.400 0.023 0.000 0.000 253 E CB 0.000 29.714 29.700 0.024 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000