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 2j4w_1_D DATA FIRST_RESID 421 DATA SEQUENCE IFISNDKESI KcPcEPERIS ESTCNFYVcN cVEK 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 421 I HA 0.000 nan 4.170 nan 0.000 0.288 421 I C 0.000 176.273 176.117 0.260 0.000 1.063 421 I CA 0.000 61.421 61.300 0.202 0.000 1.566 421 I CB 0.000 38.071 38.000 0.118 0.000 1.214 422 F N 4.019 123.993 119.950 0.040 0.000 2.059 422 F HA 0.262 4.789 4.527 -0.000 0.000 0.289 422 F C 1.149 176.987 175.800 0.063 0.000 1.128 422 F CA 0.971 58.997 58.000 0.043 0.000 1.181 422 F CB 0.515 39.536 39.000 0.036 0.000 1.012 422 F HN 0.311 nan 8.300 nan 0.000 0.473 423 I N -1.409 119.344 120.570 0.305 0.000 3.133 423 I HA 0.457 4.627 4.170 -0.000 0.000 0.311 423 I C -0.673 175.577 176.117 0.222 0.000 1.072 423 I CA -0.329 61.114 61.300 0.239 0.000 1.015 423 I CB 2.069 40.210 38.000 0.235 0.000 1.233 423 I HN 0.021 nan 8.210 nan 0.000 0.473 424 S N 1.798 117.645 115.700 0.245 0.000 2.597 424 S HA 0.222 4.692 4.470 -0.000 0.000 0.274 424 S C -0.727 173.988 174.600 0.191 0.000 1.132 424 S CA -0.693 57.619 58.200 0.186 0.000 0.835 424 S CB 1.097 64.375 63.200 0.130 0.000 1.092 424 S HN 0.810 nan 8.310 nan 0.000 0.457 425 N N 1.813 120.541 118.700 0.046 0.000 2.235 425 N HA 0.112 4.852 4.740 -0.000 0.000 0.209 425 N C -0.677 174.880 175.510 0.079 0.000 1.122 425 N CA -0.123 52.895 53.050 -0.053 0.000 0.845 425 N CB 0.252 38.438 38.487 -0.502 0.000 1.004 425 N HN 0.579 nan 8.380 nan 0.000 0.499 426 D N 1.143 121.581 120.400 0.064 0.000 2.453 426 D HA 0.116 4.756 4.640 -0.000 0.000 0.238 426 D C 0.664 176.873 176.300 -0.152 0.000 1.088 426 D CA -0.344 53.634 54.000 -0.036 0.000 0.854 426 D CB 1.820 42.599 40.800 -0.034 0.000 1.076 426 D HN 0.024 nan 8.370 nan 0.000 0.533 427 K N 2.885 122.980 120.400 -0.508 0.000 2.059 427 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 427 K C 1.513 177.926 176.600 -0.312 0.000 1.050 427 K CA 1.652 57.474 56.287 -0.776 0.000 0.927 427 K CB 0.170 32.020 32.500 -1.082 0.000 0.714 427 K HN 0.487 nan 8.250 nan 0.000 0.447 428 E N -0.305 119.769 120.200 -0.210 0.000 2.274 428 E HA -0.093 4.256 4.350 -0.000 0.000 0.194 428 E C 1.408 177.968 176.600 -0.067 0.000 0.996 428 E CA 0.926 57.256 56.400 -0.116 0.000 0.840 428 E CB 0.146 29.792 29.700 -0.091 0.000 0.772 428 E HN 0.251 nan 8.360 nan 0.000 0.491 429 S N 0.519 116.187 115.700 -0.053 0.000 2.423 429 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 429 S C 1.747 176.352 174.600 0.007 0.000 1.014 429 S CA 0.830 59.022 58.200 -0.013 0.000 0.965 429 S CB -0.172 63.031 63.200 0.005 0.000 0.785 429 S HN 0.357 nan 8.310 nan 0.000 0.495 430 I N 0.969 121.542 120.570 0.006 0.000 2.676 430 I HA -0.010 4.160 4.170 -0.000 0.000 0.259 430 I C 1.226 177.346 176.117 0.005 0.000 1.194 430 I CA 0.414 61.727 61.300 0.023 0.000 1.473 430 I CB -0.333 37.689 38.000 0.037 0.000 1.096 430 I HN 0.176 nan 8.210 nan 0.000 0.443 431 K N 1.189 121.583 120.400 -0.010 0.000 3.156 431 K HA -0.248 4.072 4.320 -0.000 0.000 0.266 431 K C -0.176 176.417 176.600 -0.012 0.000 0.966 431 K CA -0.154 56.125 56.287 -0.012 0.000 0.719 431 K CB -1.191 31.306 32.500 -0.006 0.000 1.333 431 K HN 0.431 nan 8.250 nan 0.000 0.468 432 c N 1.191 119.784 118.600 -0.012 0.000 2.629 432 c HA 0.167 4.737 4.570 -0.000 0.000 0.410 432 c C -0.516 173.567 174.090 -0.011 0.000 1.339 432 c CA -1.613 54.710 56.329 -0.010 0.000 1.810 432 c CB 0.465 42.975 42.510 0.000 0.000 2.549 432 c HN 0.517 nan 8.230 nan 0.000 0.589 433 P HA 0.004 nan 4.420 nan 0.000 0.220 433 P C 0.351 177.647 177.300 -0.007 0.000 1.148 433 P CA 0.848 63.942 63.100 -0.010 0.000 0.803 433 P CB -0.140 31.553 31.700 -0.011 0.000 0.782 434 c N -2.347 116.251 118.600 -0.004 0.000 2.822 434 c HA 0.662 5.231 4.570 -0.000 0.000 0.341 434 c C 0.338 174.433 174.090 0.007 0.000 1.301 434 c CA -1.490 54.840 56.329 0.001 0.000 1.706 434 c CB 0.704 43.215 42.510 0.002 0.000 2.178 434 c HN -0.005 nan 8.230 nan 0.000 0.481 435 E N 2.133 122.341 120.200 0.013 0.000 2.585 435 E HA 0.318 4.668 4.350 -0.000 0.000 0.252 435 E C -2.159 174.467 176.600 0.044 0.000 0.981 435 E CA -0.291 56.123 56.400 0.024 0.000 0.943 435 E CB 0.077 29.794 29.700 0.029 0.000 0.923 435 E HN 0.578 nan 8.360 nan 0.000 0.486 436 P HA 0.038 nan 4.420 nan 0.000 0.272 436 P C -0.901 176.485 177.300 0.144 0.000 1.240 436 P CA -0.199 62.967 63.100 0.110 0.000 0.791 436 P CB 0.492 32.285 31.700 0.156 0.000 0.978 437 E N 1.635 121.908 120.200 0.122 0.000 2.289 437 E HA 0.091 4.440 4.350 -0.000 0.000 0.278 437 E C -0.357 176.293 176.600 0.084 0.000 1.032 437 E CA -0.552 55.902 56.400 0.090 0.000 0.854 437 E CB 0.513 30.242 29.700 0.048 0.000 1.046 437 E HN 0.221 nan 8.360 nan 0.000 0.409 438 R N 5.816 126.320 120.500 0.007 0.000 2.229 438 R HA 0.311 4.651 4.340 -0.000 0.000 0.332 438 R C -0.769 175.447 176.300 -0.141 0.000 0.989 438 R CA -0.492 55.481 56.100 -0.212 0.000 0.842 438 R CB 0.420 30.582 30.300 -0.229 0.000 1.119 438 R HN 0.580 nan 8.270 nan 0.000 0.456 439 I N 3.686 124.176 120.570 -0.134 0.000 2.339 439 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 439 I C -0.252 175.866 176.117 0.002 0.000 0.994 439 I CA -0.476 60.795 61.300 -0.050 0.000 1.191 439 I CB 1.884 39.862 38.000 -0.037 0.000 1.343 439 I HN 0.574 nan 8.210 nan 0.000 0.458 440 S N 3.156 118.857 115.700 0.001 0.000 2.614 440 S HA 0.529 4.998 4.470 -0.000 0.000 0.288 440 S C -0.215 174.407 174.600 0.037 0.000 1.137 440 S CA -0.750 57.476 58.200 0.043 0.000 0.992 440 S CB 2.707 65.903 63.200 -0.006 0.000 1.026 440 S HN 0.578 nan 8.310 nan 0.000 0.486 441 E N 2.198 122.440 120.200 0.069 0.000 2.182 441 E HA 0.200 4.550 4.350 -0.000 0.000 0.195 441 E C 1.612 178.232 176.600 0.033 0.000 0.933 441 E CA 0.936 57.358 56.400 0.037 0.000 0.940 441 E CB 0.034 29.755 29.700 0.035 0.000 0.945 441 E HN 0.628 nan 8.360 nan 0.000 0.477 442 S N -0.859 114.871 115.700 0.050 0.000 2.310 442 S HA 0.060 4.530 4.470 -0.000 0.000 0.205 442 S C 0.912 175.528 174.600 0.028 0.000 1.020 442 S CA 1.258 59.478 58.200 0.035 0.000 0.939 442 S CB 0.020 63.244 63.200 0.039 0.000 0.919 442 S HN 0.168 nan 8.310 nan 0.000 0.501 443 T N 0.579 115.152 114.554 0.032 0.000 3.732 443 T HA 0.209 4.559 4.350 -0.000 0.000 0.317 443 T C -0.310 174.399 174.700 0.015 0.000 0.896 443 T CA -0.308 61.804 62.100 0.019 0.000 0.976 443 T CB -0.129 68.747 68.868 0.014 0.000 1.195 443 T HN 0.640 nan 8.240 nan 0.000 0.594 444 C N 1.874 121.193 119.300 0.031 0.000 2.408 444 C HA 0.892 5.352 4.460 -0.000 0.000 0.321 444 C C -0.365 174.627 174.990 0.004 0.000 1.245 444 C CA -1.257 57.760 59.018 -0.003 0.000 1.523 444 C CB 0.274 28.007 27.740 -0.011 0.000 2.178 444 C HN 0.202 nan 8.230 nan 0.000 0.488 445 N N 1.643 120.268 118.700 -0.124 0.000 2.492 445 N HA 0.764 5.504 4.740 -0.000 0.000 0.289 445 N C -1.090 174.192 175.510 -0.380 0.000 1.133 445 N CA -0.308 52.635 53.050 -0.179 0.000 0.961 445 N CB 0.757 39.088 38.487 -0.261 0.000 1.186 445 N HN 0.716 nan 8.380 nan 0.000 0.493 446 F N 0.224 119.991 119.950 -0.306 0.000 2.588 446 F HA 0.458 4.984 4.527 -0.000 0.000 0.314 446 F C -0.777 174.800 175.800 -0.371 0.000 1.069 446 F CA -0.702 57.190 58.000 -0.181 0.000 0.931 446 F CB 1.263 40.221 39.000 -0.069 0.000 1.260 446 F HN 0.269 nan 8.300 nan 0.000 0.465 447 Y N 0.886 121.299 120.300 0.187 0.000 2.425 447 Y HA 0.748 5.298 4.550 -0.000 0.000 0.344 447 Y C -0.552 175.413 175.900 0.108 0.000 0.969 447 Y CA -1.088 57.079 58.100 0.112 0.000 1.052 447 Y CB 2.123 40.618 38.460 0.058 0.000 1.215 447 Y HN 0.385 nan 8.280 nan 0.000 0.451 448 V N 1.958 121.999 119.914 0.213 0.000 3.040 448 V HA 0.503 4.623 4.120 -0.000 0.000 0.312 448 V C -1.221 174.929 176.094 0.093 0.000 1.115 448 V CA -0.971 61.408 62.300 0.133 0.000 0.998 448 V CB 2.494 34.370 31.823 0.090 0.000 1.042 448 V HN 0.933 nan 8.190 nan 0.000 0.433 449 c N 3.853 122.477 118.600 0.040 0.000 2.298 449 c HA 0.499 5.069 4.570 -0.000 0.000 0.323 449 c C 0.825 174.902 174.090 -0.021 0.000 1.284 449 c CA -0.643 55.692 56.329 0.011 0.000 1.577 449 c CB -0.107 42.397 42.510 -0.010 0.000 2.249 449 c HN 0.886 nan 8.230 nan 0.000 0.497 450 N N 3.241 121.935 118.700 -0.010 0.000 2.251 450 N HA 0.144 4.884 4.740 -0.000 0.000 0.217 450 N C -0.631 174.864 175.510 -0.025 0.000 1.124 450 N CA 0.141 53.178 53.050 -0.022 0.000 0.843 450 N CB 0.343 38.825 38.487 -0.009 0.000 1.024 450 N HN 0.608 nan 8.380 nan 0.000 0.501 451 c N 1.769 120.354 118.600 -0.026 0.000 2.409 451 c HA 0.378 4.948 4.570 -0.000 0.000 0.297 451 c C 0.593 174.663 174.090 -0.034 0.000 1.083 451 c CA -0.912 55.403 56.329 -0.024 0.000 1.515 451 c CB 0.135 42.637 42.510 -0.013 0.000 1.869 451 c HN -0.030 nan 8.230 nan 0.000 0.413 452 V N 2.957 122.846 119.914 -0.041 0.000 2.530 452 V HA 0.190 4.310 4.120 -0.000 0.000 0.282 452 V C 0.480 176.553 176.094 -0.035 0.000 1.048 452 V CA 0.113 62.382 62.300 -0.051 0.000 0.997 452 V CB 1.248 33.033 31.823 -0.063 0.000 0.987 452 V HN 0.792 nan 8.190 nan 0.000 0.477 453 E N 4.896 125.076 120.200 -0.033 0.000 2.042 453 E HA 0.210 4.559 4.350 -0.000 0.000 0.260 453 E C 0.007 176.596 176.600 -0.018 0.000 0.975 453 E CA -0.448 55.939 56.400 -0.021 0.000 0.799 453 E CB 0.437 30.127 29.700 -0.017 0.000 1.131 453 E HN 0.509 nan 8.360 nan 0.000 0.423 454 K N 0.000 120.390 120.400 -0.016 0.000 2.780 454 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 454 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 454 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 454 K HN 0.000 nan 8.250 nan 0.000 0.543