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 1mn3_1_A DATA FIRST_RESID 398 DATA SEQUENCE SSLIKKIEEN ERKDTLNTLQ NXFPDXDPSL IEDVCIAKKS RIEPCVDALL DATA SEQUENCE SLSE 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 398 S HA 0.000 nan 4.470 nan 0.000 0.327 398 S C 0.000 174.600 174.600 0.000 0.000 1.055 398 S CA 0.000 58.200 58.200 0.000 0.000 1.107 398 S CB 0.000 63.200 63.200 0.000 0.000 0.593 399 S N 1.824 117.524 115.700 0.001 0.000 2.402 399 S HA 0.159 4.629 4.470 -0.000 0.000 0.229 399 S C 1.611 176.211 174.600 0.001 0.000 1.021 399 S CA 1.069 59.269 58.200 0.001 0.000 0.974 399 S CB -0.308 62.893 63.200 0.001 0.000 0.800 399 S HN 0.486 nan 8.310 nan 0.000 0.484 400 L N 0.983 122.207 121.223 0.001 0.000 2.072 400 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 400 L C 1.963 178.834 176.870 0.001 0.000 1.079 400 L CA 1.204 56.044 54.840 0.001 0.000 0.752 400 L CB -0.292 41.767 42.059 0.001 0.000 0.906 400 L HN 0.333 nan 8.230 nan 0.000 0.436 401 I N -0.342 120.228 120.570 0.001 0.000 2.315 401 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 401 I C 2.356 178.474 176.117 0.001 0.000 1.117 401 I CA 1.227 62.527 61.300 0.001 0.000 1.404 401 I CB -0.277 37.723 38.000 0.001 0.000 1.071 401 I HN 0.198 nan 8.210 nan 0.000 0.419 402 K N 0.757 121.157 120.400 0.001 0.000 2.211 402 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 402 K C 2.109 178.710 176.600 0.001 0.000 1.050 402 K CA 0.951 57.238 56.287 0.001 0.000 0.945 402 K CB -0.061 32.439 32.500 0.001 0.000 0.732 402 K HN 0.052 nan 8.250 nan 0.000 0.451 403 K N 1.870 122.270 120.400 0.001 0.000 2.062 403 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 403 K C 1.687 178.288 176.600 0.002 0.000 1.051 403 K CA 1.107 57.395 56.287 0.002 0.000 0.941 403 K CB -0.158 32.343 32.500 0.002 0.000 0.719 403 K HN 0.036 nan 8.250 nan 0.000 0.440 404 I N 0.850 121.421 120.570 0.002 0.000 2.252 404 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 404 I C 2.068 178.186 176.117 0.002 0.000 1.102 404 I CA 1.508 62.809 61.300 0.002 0.000 1.385 404 I CB -0.277 37.724 38.000 0.002 0.000 1.064 404 I HN 0.293 nan 8.210 nan 0.000 0.414 405 E N 0.521 120.722 120.200 0.002 0.000 2.077 405 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 405 E C 2.082 178.683 176.600 0.002 0.000 0.989 405 E CA 1.162 57.563 56.400 0.001 0.000 0.800 405 E CB -0.187 29.513 29.700 0.001 0.000 0.746 405 E HN 0.461 nan 8.360 nan 0.000 0.452 406 E N 0.998 121.199 120.200 0.002 0.000 2.118 406 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 406 E C 1.675 178.277 176.600 0.003 0.000 0.992 406 E CA 1.010 57.411 56.400 0.002 0.000 0.804 406 E CB 0.082 29.784 29.700 0.002 0.000 0.741 406 E HN 0.153 nan 8.360 nan 0.000 0.458 407 N N 1.105 119.807 118.700 0.003 0.000 2.142 407 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 407 N C 1.774 177.287 175.510 0.005 0.000 1.023 407 N CA 1.718 54.770 53.050 0.004 0.000 0.852 407 N CB -0.357 38.132 38.487 0.004 0.000 0.998 407 N HN 0.521 nan 8.380 nan 0.000 0.424 408 E N 1.078 121.281 120.200 0.004 0.000 2.072 408 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 408 E C 2.124 178.727 176.600 0.006 0.000 0.985 408 E CA 0.694 57.097 56.400 0.005 0.000 0.801 408 E CB -0.250 29.452 29.700 0.004 0.000 0.750 408 E HN 0.238 nan 8.360 nan 0.000 0.452 409 R N 1.744 122.247 120.500 0.004 0.000 2.070 409 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 409 R C 2.481 178.785 176.300 0.007 0.000 1.138 409 R CA 2.020 58.123 56.100 0.004 0.000 0.936 409 R CB -0.288 30.014 30.300 0.003 0.000 0.839 409 R HN 0.178 nan 8.270 nan 0.000 0.429 410 K N 0.262 120.666 120.400 0.007 0.000 2.074 410 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 410 K C 1.933 178.539 176.600 0.011 0.000 1.048 410 K CA 2.140 58.431 56.287 0.008 0.000 0.926 410 K CB -0.341 32.163 32.500 0.007 0.000 0.713 410 K HN 0.296 nan 8.250 nan 0.000 0.444 411 D N -0.516 119.890 120.400 0.010 0.000 2.144 411 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 411 D C 1.374 177.684 176.300 0.017 0.000 0.978 411 D CA 1.259 55.267 54.000 0.012 0.000 0.833 411 D CB 0.135 40.942 40.800 0.010 0.000 0.961 411 D HN 0.237 nan 8.370 nan 0.000 0.470 412 T N 1.057 115.620 114.554 0.016 0.000 2.737 412 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 412 T C 2.171 176.887 174.700 0.026 0.000 1.038 412 T CA 0.563 62.675 62.100 0.019 0.000 1.144 412 T CB -0.158 68.718 68.868 0.013 0.000 0.866 412 T HN 0.158 nan 8.240 nan 0.000 0.434 413 L N 0.867 122.103 121.223 0.021 0.000 2.046 413 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 413 L C 2.512 179.404 176.870 0.036 0.000 1.077 413 L CA 1.213 56.069 54.840 0.026 0.000 0.747 413 L CB -0.681 41.389 42.059 0.017 0.000 0.896 413 L HN 0.234 nan 8.230 nan 0.000 0.432 414 N N -0.470 118.248 118.700 0.029 0.000 2.043 414 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 414 N C 1.777 177.309 175.510 0.038 0.000 1.037 414 N CA 2.031 55.099 53.050 0.029 0.000 0.851 414 N CB -0.378 38.121 38.487 0.020 0.000 1.027 414 N HN 0.172 nan 8.380 nan 0.000 0.422 415 T N 0.870 115.447 114.554 0.039 0.000 2.720 415 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 415 T C 1.919 176.666 174.700 0.079 0.000 1.037 415 T CA 0.851 62.978 62.100 0.045 0.000 1.144 415 T CB -0.318 68.574 68.868 0.041 0.000 0.864 415 T HN 0.140 nan 8.240 nan 0.000 0.444 416 L N 0.327 121.612 121.223 0.104 0.000 2.056 416 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 416 L C 2.890 179.893 176.870 0.221 0.000 1.078 416 L CA 1.155 56.110 54.840 0.192 0.000 0.749 416 L CB -0.491 41.642 42.059 0.123 0.000 0.901 416 L HN 0.202 nan 8.230 nan 0.000 0.433 417 Q N 0.144 120.019 119.800 0.124 0.000 2.061 417 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 417 Q C 0.963 177.014 176.000 0.085 0.000 0.984 417 Q CA 1.095 56.961 55.803 0.104 0.000 0.846 417 Q CB -0.025 28.749 28.738 0.059 0.000 0.902 417 Q HN 0.420 nan 8.270 nan 0.000 0.421 421 P HA -0.100 nan 4.420 nan 0.000 0.216 421 P C 0.147 177.483 177.300 0.060 0.000 1.150 421 P CA 1.585 64.716 63.100 0.053 0.000 0.843 421 P CB 0.318 32.025 31.700 0.012 0.000 0.787 425 P HA -0.093 nan 4.420 nan 0.000 0.216 425 P C 1.297 178.596 177.300 -0.002 0.000 1.150 425 P CA 1.074 64.179 63.100 0.009 0.000 0.843 425 P CB 0.387 32.095 31.700 0.013 0.000 0.787 426 S N -0.602 115.096 115.700 -0.003 0.000 2.382 426 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 426 S C 1.764 176.354 174.600 -0.016 0.000 1.027 426 S CA 0.926 59.121 58.200 -0.008 0.000 0.991 426 S CB -1.070 62.126 63.200 -0.006 0.000 0.823 426 S HN 0.086 nan 8.310 nan 0.000 0.469 427 L N 2.114 123.325 121.223 -0.020 0.000 2.017 427 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 427 L C 1.929 178.770 176.870 -0.048 0.000 1.073 427 L CA 1.540 56.361 54.840 -0.032 0.000 0.745 427 L CB -0.642 41.396 42.059 -0.034 0.000 0.894 427 L HN 0.258 nan 8.230 nan 0.000 0.432 428 I N -0.340 120.200 120.570 -0.050 0.000 2.194 428 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 428 I C 2.554 178.641 176.117 -0.049 0.000 1.093 428 I CA 1.804 63.063 61.300 -0.068 0.000 1.355 428 I CB -0.339 37.635 38.000 -0.043 0.000 1.046 428 I HN 0.476 nan 8.210 nan 0.000 0.413 429 E N 1.054 121.236 120.200 -0.029 0.000 2.031 429 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 429 E C 1.749 178.335 176.600 -0.025 0.000 0.994 429 E CA 1.629 58.016 56.400 -0.021 0.000 0.800 429 E CB 0.079 29.772 29.700 -0.012 0.000 0.752 429 E HN 0.398 nan 8.360 nan 0.000 0.447 430 D N 0.031 120.415 120.400 -0.026 0.000 2.123 430 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 430 D C 2.056 178.337 176.300 -0.032 0.000 0.992 430 D CA 1.162 55.147 54.000 -0.025 0.000 0.833 430 D CB -0.122 40.664 40.800 -0.024 0.000 0.954 430 D HN 0.154 nan 8.370 nan 0.000 0.455 431 V N 0.357 120.244 119.914 -0.045 0.000 2.591 431 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 431 V C 2.288 178.351 176.094 -0.052 0.000 1.053 431 V CA 1.151 63.418 62.300 -0.055 0.000 1.068 431 V CB -0.005 31.769 31.823 -0.083 0.000 0.689 431 V HN 0.278 nan 8.190 nan 0.000 0.462 432 C N -1.183 118.087 119.300 -0.050 0.000 3.019 432 C HA 0.464 4.924 4.460 -0.000 0.000 0.295 432 C C 0.872 175.849 174.990 -0.023 0.000 1.256 432 C CA -0.625 58.370 59.018 -0.039 0.000 1.706 432 C CB -0.285 27.429 27.740 -0.045 0.000 2.153 432 C HN 0.312 nan 8.230 nan 0.000 0.618 433 I N 1.597 122.155 120.570 -0.020 0.000 2.404 433 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 433 I C 0.460 176.570 176.117 -0.012 0.000 0.992 433 I CA -0.291 61.001 61.300 -0.012 0.000 1.149 433 I CB 1.284 39.278 38.000 -0.009 0.000 1.315 433 I HN 0.094 nan 8.210 nan 0.000 0.446 434 A N 6.928 129.743 122.820 -0.009 0.000 2.498 434 A HA 0.137 4.457 4.320 -0.000 0.000 0.239 434 A C 1.509 179.089 177.584 -0.007 0.000 1.068 434 A CA -0.328 51.704 52.037 -0.008 0.000 0.766 434 A CB 0.347 19.343 19.000 -0.006 0.000 1.003 434 A HN 0.845 nan 8.150 nan 0.000 0.497 435 K N 2.126 122.521 120.400 -0.007 0.000 2.034 435 K HA -0.160 4.160 4.320 -0.000 0.000 0.214 435 K C -0.129 176.468 176.600 -0.005 0.000 1.051 435 K CA 1.528 57.811 56.287 -0.006 0.000 0.931 435 K CB -0.485 32.011 32.500 -0.006 0.000 0.715 435 K HN 0.668 nan 8.250 nan 0.000 0.446 436 K N 1.430 121.827 120.400 -0.004 0.000 2.376 436 K HA 0.249 4.569 4.320 -0.000 0.000 0.257 436 K C -0.575 176.024 176.600 -0.003 0.000 0.939 436 K CA -0.426 55.859 56.287 -0.003 0.000 0.809 436 K CB 2.293 34.791 32.500 -0.003 0.000 1.121 436 K HN 0.049 nan 8.250 nan 0.000 0.425 437 S N 1.122 116.821 115.700 -0.002 0.000 2.584 437 S HA 0.045 4.515 4.470 -0.000 0.000 0.270 437 S C 1.073 175.672 174.600 -0.001 0.000 1.346 437 S CA -0.051 58.148 58.200 -0.002 0.000 1.018 437 S CB 0.691 63.890 63.200 -0.001 0.000 0.899 437 S HN 0.714 nan 8.310 nan 0.000 0.542 438 R N 2.560 123.060 120.500 -0.001 0.000 2.312 438 R HA 0.180 4.520 4.340 -0.000 0.000 0.205 438 R C 1.501 177.801 176.300 -0.000 0.000 0.904 438 R CA 0.075 56.174 56.100 -0.001 0.000 1.052 438 R CB -0.139 30.161 30.300 -0.001 0.000 1.014 438 R HN 0.661 nan 8.270 nan 0.000 0.503 439 I N 1.548 122.118 120.570 0.000 0.000 2.127 439 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 439 I C 2.242 178.359 176.117 0.000 0.000 1.075 439 I CA 1.686 62.986 61.300 0.000 0.000 1.334 439 I CB -1.168 36.832 38.000 0.001 0.000 1.040 439 I HN 0.387 nan 8.210 nan 0.000 0.405 440 E N 1.059 121.259 120.200 0.000 0.000 2.051 440 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 440 E C -0.530 176.070 176.600 -0.000 0.000 0.991 440 E CA 1.453 57.853 56.400 0.000 0.000 0.799 440 E CB -0.622 29.078 29.700 -0.000 0.000 0.748 440 E HN 0.259 nan 8.360 nan 0.000 0.449 441 P HA -0.161 nan 4.420 nan 0.000 0.215 441 P C 1.875 179.175 177.300 -0.000 0.000 1.157 441 P CA 1.757 64.857 63.100 -0.000 0.000 0.863 441 P CB -0.243 31.457 31.700 -0.001 0.000 0.787 442 C N -1.280 118.020 119.300 0.000 0.000 2.429 442 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 442 C C 2.515 177.505 174.990 0.000 0.000 1.262 442 C CA 0.637 59.656 59.018 0.000 0.000 1.733 442 C CB -1.606 26.134 27.740 0.000 0.000 2.010 442 C HN 0.043 nan 8.230 nan 0.000 0.483 443 V N 1.859 121.773 119.914 0.000 0.000 2.427 443 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 443 V C 2.560 178.654 176.094 0.000 0.000 1.051 443 V CA 2.550 64.851 62.300 0.000 0.000 1.048 443 V CB -0.727 31.097 31.823 0.001 0.000 0.666 443 V HN 0.547 nan 8.190 nan 0.000 0.456 444 D N 0.461 120.861 120.400 0.000 0.000 2.117 444 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 444 D C 2.259 178.559 176.300 0.000 0.000 0.987 444 D CA 1.651 55.651 54.000 0.000 0.000 0.829 444 D CB -0.259 40.541 40.800 -0.000 0.000 0.961 444 D HN 0.439 nan 8.370 nan 0.000 0.460 445 A N 1.054 123.874 122.820 0.000 0.000 1.883 445 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 445 A C 2.445 180.029 177.584 0.000 0.000 1.186 445 A CA 1.009 53.046 52.037 0.000 0.000 0.624 445 A CB -0.846 18.154 19.000 0.000 0.000 0.822 445 A HN 0.199 nan 8.150 nan 0.000 0.444 446 L N -0.782 120.441 121.223 0.000 0.000 2.083 446 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 446 L C 2.574 179.444 176.870 0.000 0.000 1.083 446 L CA 0.867 55.708 54.840 0.000 0.000 0.752 446 L CB -0.558 41.501 42.059 0.001 0.000 0.899 446 L HN 0.378 nan 8.230 nan 0.000 0.433 447 L N -0.879 120.344 121.223 0.000 0.000 2.017 447 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 447 L C 2.734 179.604 176.870 0.000 0.000 1.073 447 L CA 1.239 56.080 54.840 0.000 0.000 0.745 447 L CB -0.421 41.638 42.059 0.000 0.000 0.894 447 L HN 0.195 nan 8.230 nan 0.000 0.432 448 S N -0.157 115.543 115.700 0.000 0.000 2.382 448 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 448 S C 1.908 176.508 174.600 0.000 0.000 1.027 448 S CA 1.094 59.294 58.200 0.000 0.000 0.991 448 S CB -0.205 62.995 63.200 0.000 0.000 0.823 448 S HN 0.298 nan 8.310 nan 0.000 0.469 449 L N 1.469 122.693 121.223 0.000 0.000 2.217 449 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 449 L C 2.385 179.255 176.870 0.000 0.000 1.107 449 L CA 1.161 56.002 54.840 0.000 0.000 0.783 449 L CB -0.437 41.623 42.059 0.000 0.000 0.919 449 L HN 0.402 nan 8.230 nan 0.000 0.442 450 S N -1.383 114.318 115.700 0.000 0.000 2.503 450 S HA 0.003 4.473 4.470 -0.000 0.000 0.215 450 S C 0.832 175.432 174.600 0.000 0.000 1.003 450 S CA -0.574 57.627 58.200 0.000 0.000 0.910 450 S CB -0.259 62.941 63.200 0.000 0.000 0.790 450 S HN 0.520 nan 8.310 nan 0.000 0.514 451 E N 0.000 120.200 120.200 0.000 0.000 2.725 451 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 451 E CA 0.000 56.400 56.400 0.000 0.000 0.976 451 E CB 0.000 29.700 29.700 0.000 0.000 0.812 451 E HN 0.000 nan 8.360 nan 0.000 0.440