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 4caa_1_B DATA FIRST_RESID 361 DATA SEQUENCE RTIVRFNRPF LMIIVPTDTQ NIFFMSKVTN PKQ 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 361 R HA 0.000 nan 4.340 nan 0.000 0.208 361 R C 0.000 176.291 176.300 -0.015 0.000 0.893 361 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 361 R CB 0.000 nan 30.300 nan 0.000 0.687 362 T N 3.455 117.999 114.554 -0.016 0.000 2.940 362 T HA 0.500 4.852 4.350 0.004 0.000 0.309 362 T C 0.423 175.106 174.700 -0.028 0.000 1.056 362 T CA 0.158 62.243 62.100 -0.024 0.000 1.137 362 T CB 0.024 68.878 68.868 -0.024 0.000 0.976 362 T HN 0.448 nan 8.240 nan 0.000 0.547 363 I N 3.100 123.646 120.570 -0.040 0.000 2.474 363 I HA 0.386 4.558 4.170 0.004 0.000 0.294 363 I C -0.194 175.875 176.117 -0.081 0.000 1.005 363 I CA -1.125 60.147 61.300 -0.047 0.000 1.113 363 I CB 1.554 39.528 38.000 -0.043 0.000 1.289 363 I HN 0.300 nan 8.210 nan 0.000 0.436 364 V N 6.974 126.836 119.914 -0.087 0.000 2.334 364 V HA 0.465 4.588 4.120 0.004 0.000 0.281 364 V C 0.236 176.224 176.094 -0.177 0.000 1.016 364 V CA -0.701 61.493 62.300 -0.178 0.000 0.832 364 V CB 1.654 33.396 31.823 -0.135 0.000 0.999 364 V HN 0.663 nan 8.190 nan 0.000 0.439 365 R N 4.475 124.823 120.500 -0.253 0.000 2.352 365 R HA 0.409 4.752 4.340 0.004 0.000 0.304 365 R C -1.050 175.117 176.300 -0.222 0.000 1.104 365 R CA -0.600 55.408 56.100 -0.152 0.000 0.991 365 R CB 0.534 30.783 30.300 -0.085 0.000 1.140 365 R HN 0.567 nan 8.270 nan 0.000 0.540 366 F N 4.486 124.339 119.950 -0.162 0.000 2.677 366 F HA 0.052 4.582 4.527 0.004 0.000 0.358 366 F C 1.110 176.839 175.800 -0.118 0.000 1.266 366 F CA -0.116 57.730 58.000 -0.257 0.000 1.262 366 F CB 0.075 38.687 39.000 -0.647 0.000 1.684 366 F HN 0.490 nan 8.300 nan 0.000 0.671 367 N N 1.864 120.607 118.700 0.072 0.000 2.328 367 N HA 0.122 4.865 4.740 0.004 0.000 0.247 367 N C -0.262 175.325 175.510 0.128 0.000 1.165 367 N CA -0.513 52.600 53.050 0.105 0.000 0.873 367 N CB 0.255 38.775 38.487 0.054 0.000 1.125 367 N HN 0.551 nan 8.380 nan 0.000 0.513 368 R N -2.046 118.572 120.500 0.197 0.000 2.734 368 R HA 0.617 4.960 4.340 0.004 0.000 0.271 368 R C -3.142 173.342 176.300 0.307 0.000 1.021 368 R CA -1.529 54.679 56.100 0.180 0.000 0.893 368 R CB -0.205 30.157 30.300 0.103 0.000 1.244 368 R HN -0.219 nan 8.270 nan 0.000 0.464 369 P HA -0.056 nan 4.420 nan 0.000 0.263 369 P C -1.245 176.205 177.300 0.250 0.000 1.168 369 P CA 0.521 63.688 63.100 0.113 0.000 0.759 369 P CB 0.088 31.809 31.700 0.035 0.000 0.782 370 F N 0.483 120.497 119.950 0.106 0.000 2.715 370 F HA 0.695 5.224 4.527 0.004 0.000 0.318 370 F C -1.510 174.345 175.800 0.093 0.000 1.141 370 F CA -1.417 56.670 58.000 0.145 0.000 0.950 370 F CB 0.776 39.960 39.000 0.306 0.000 1.374 370 F HN -0.032 nan 8.300 nan 0.000 0.477 371 L N 1.853 123.250 121.223 0.290 0.000 2.304 371 L HA 0.740 5.083 4.340 0.004 0.000 0.268 371 L C -0.806 176.197 176.870 0.221 0.000 1.010 371 L CA -1.102 53.826 54.840 0.145 0.000 0.813 371 L CB 2.113 44.239 42.059 0.112 0.000 1.315 371 L HN 0.888 nan 8.230 nan 0.000 0.445 372 M N 2.328 122.003 119.600 0.125 0.000 2.294 372 M HA 0.534 5.016 4.480 0.004 0.000 0.280 372 M C -2.249 174.103 176.300 0.088 0.000 1.085 372 M CA -0.165 55.203 55.300 0.115 0.000 0.969 372 M CB 2.098 34.769 32.600 0.119 0.000 1.770 372 M HN 0.435 nan 8.290 nan 0.000 0.485 373 I N 5.607 126.225 120.570 0.080 0.000 2.466 373 I HA 0.446 4.618 4.170 0.004 0.000 0.289 373 I C -0.892 175.276 176.117 0.086 0.000 1.026 373 I CA -0.746 60.601 61.300 0.078 0.000 1.078 373 I CB 2.215 40.242 38.000 0.045 0.000 1.249 373 I HN 0.677 nan 8.210 nan 0.000 0.429 374 I N 6.904 127.560 120.570 0.144 0.000 2.297 374 I HA 0.270 4.443 4.170 0.004 0.000 0.291 374 I C -0.125 176.031 176.117 0.066 0.000 1.033 374 I CA -0.708 60.696 61.300 0.173 0.000 1.253 374 I CB 1.139 39.360 38.000 0.368 0.000 1.396 374 I HN 0.307 nan 8.210 nan 0.000 0.476 375 V N 5.564 125.460 119.914 -0.031 0.000 2.628 375 V HA 0.688 4.810 4.120 0.004 0.000 0.306 375 V C -2.239 173.716 176.094 -0.231 0.000 1.045 375 V CA -1.727 60.447 62.300 -0.210 0.000 0.905 375 V CB 1.232 32.972 31.823 -0.137 0.000 0.997 375 V HN 0.498 nan 8.190 nan 0.000 0.436 376 P HA 0.345 nan 4.420 nan 0.000 0.277 376 P C 0.409 177.645 177.300 -0.106 0.000 1.271 376 P CA -0.150 62.817 63.100 -0.222 0.000 0.795 376 P CB 1.185 32.684 31.700 -0.335 0.000 1.101 377 T N -0.996 113.542 114.554 -0.026 0.000 2.852 377 T HA -0.028 4.325 4.350 0.004 0.000 0.256 377 T C 1.111 175.797 174.700 -0.024 0.000 1.038 377 T CA 1.126 63.215 62.100 -0.018 0.000 1.141 377 T CB -0.299 68.573 68.868 0.007 0.000 0.869 377 T HN 0.444 nan 8.240 nan 0.000 0.439 378 D N 1.670 122.063 120.400 -0.012 0.000 2.125 378 D HA -0.002 4.641 4.640 0.004 0.000 0.266 378 D C 0.980 177.263 176.300 -0.028 0.000 1.124 378 D CA 0.912 54.906 54.000 -0.011 0.000 0.913 378 D CB -1.003 39.802 40.800 0.008 0.000 0.964 378 D HN 0.331 nan 8.370 nan 0.000 0.370 379 T N 0.707 115.250 114.554 -0.018 0.000 2.669 379 T HA -0.055 4.297 4.350 0.004 0.000 0.245 379 T C 0.362 175.014 174.700 -0.079 0.000 1.053 379 T CA -0.006 62.078 62.100 -0.026 0.000 1.387 379 T CB -0.578 68.297 68.868 0.011 0.000 1.045 379 T HN 0.070 nan 8.240 nan 0.000 0.531 380 Q N 3.772 123.527 119.800 -0.075 0.000 2.283 380 Q HA 0.133 4.475 4.340 0.004 0.000 0.269 380 Q C -0.156 175.782 176.000 -0.103 0.000 1.187 380 Q CA 0.398 56.141 55.803 -0.101 0.000 0.922 380 Q CB 0.012 28.710 28.738 -0.067 0.000 1.323 380 Q HN 0.742 nan 8.270 nan 0.000 0.432 381 N N 3.445 122.045 118.700 -0.167 0.000 3.157 381 N HA 0.535 5.278 4.740 0.004 0.000 0.291 381 N C -1.140 174.235 175.510 -0.224 0.000 1.515 381 N CA -0.672 52.294 53.050 -0.140 0.000 0.807 381 N CB 1.154 39.586 38.487 -0.091 0.000 1.672 381 N HN 0.388 nan 8.380 nan 0.000 0.592 382 I N 1.724 122.201 120.570 -0.154 0.000 2.439 382 I HA 0.237 4.410 4.170 0.004 0.000 0.285 382 I C 0.283 176.369 176.117 -0.051 0.000 1.021 382 I CA -0.518 60.694 61.300 -0.148 0.000 1.091 382 I CB 1.268 39.228 38.000 -0.067 0.000 1.242 382 I HN 0.412 nan 8.210 nan 0.000 0.439 383 F N 5.037 124.920 119.950 -0.113 0.000 2.074 383 F HA 0.117 4.645 4.527 0.001 0.000 0.293 383 F C 0.645 176.021 175.800 -0.707 0.000 1.116 383 F CA 0.803 58.606 58.000 -0.329 0.000 1.212 383 F CB -0.280 38.688 39.000 -0.054 0.000 0.998 383 F HN 0.161 nan 8.300 nan 0.000 0.471 384 F N -0.750 119.321 119.950 0.201 0.000 2.561 384 F HA 0.453 4.982 4.527 0.003 0.000 0.313 384 F C -0.171 175.667 175.800 0.063 0.000 1.126 384 F CA -1.131 56.931 58.000 0.105 0.000 0.918 384 F CB 1.744 40.797 39.000 0.088 0.000 1.199 384 F HN -0.280 nan 8.300 nan 0.000 0.444 385 M N 3.320 123.021 119.600 0.169 0.000 2.364 385 M HA 0.760 5.242 4.480 0.004 0.000 0.334 385 M C -0.806 175.551 176.300 0.095 0.000 1.107 385 M CA 0.148 55.508 55.300 0.101 0.000 0.988 385 M CB 1.746 34.376 32.600 0.050 0.000 1.673 385 M HN 0.492 nan 8.290 nan 0.000 0.441 386 S N 3.423 119.162 115.700 0.064 0.000 2.547 386 S HA 0.667 5.140 4.470 0.004 0.000 0.270 386 S C -2.086 172.502 174.600 -0.021 0.000 1.150 386 S CA -0.888 57.327 58.200 0.026 0.000 0.850 386 S CB 1.361 64.581 63.200 0.033 0.000 1.118 386 S HN 0.850 nan 8.310 nan 0.000 0.461 387 K N 2.838 123.193 120.400 -0.075 0.000 2.482 387 K HA 0.600 4.923 4.320 0.004 0.000 0.251 387 K C -1.931 174.524 176.600 -0.242 0.000 0.936 387 K CA -0.587 55.614 56.287 -0.144 0.000 0.791 387 K CB 1.905 34.353 32.500 -0.087 0.000 1.213 387 K HN 0.505 nan 8.250 nan 0.000 0.428 388 V N 4.150 123.769 119.914 -0.491 0.000 2.313 388 V HA 0.150 4.272 4.120 0.004 0.000 0.278 388 V C 1.145 176.996 176.094 -0.405 0.000 1.017 388 V CA -0.365 61.619 62.300 -0.526 0.000 0.823 388 V CB 1.053 32.338 31.823 -0.896 0.000 1.010 388 V HN 1.005 nan 8.190 nan 0.000 0.443 389 T N 0.608 115.044 114.554 -0.197 0.000 3.044 389 T HA 0.145 4.497 4.350 0.004 0.000 0.255 389 T C 0.721 175.388 174.700 -0.056 0.000 1.073 389 T CA 0.174 62.212 62.100 -0.103 0.000 1.125 389 T CB 0.154 68.984 68.868 -0.064 0.000 0.908 389 T HN 0.456 nan 8.240 nan 0.000 0.480 390 N N 0.840 119.507 118.700 -0.056 0.000 2.578 390 N HA 0.322 5.064 4.740 0.004 0.000 0.282 390 N C -2.841 172.662 175.510 -0.012 0.000 1.119 390 N CA -1.512 51.530 53.050 -0.014 0.000 0.948 390 N CB 2.142 40.625 38.487 -0.006 0.000 1.546 390 N HN -0.219 nan 8.380 nan 0.000 0.525 391 P HA -0.043 nan 4.420 nan 0.000 0.219 391 P C -0.666 176.644 177.300 0.016 0.000 1.146 391 P CA 1.307 64.426 63.100 0.031 0.000 0.808 391 P CB 0.277 32.020 31.700 0.071 0.000 0.779 392 K N 0.313 120.721 120.400 0.013 0.000 2.234 392 K HA 0.237 4.559 4.320 0.004 0.000 0.277 392 K C 0.290 176.890 176.600 -0.000 0.000 1.038 392 K CA -0.610 55.682 56.287 0.008 0.000 0.888 392 K CB 0.875 33.381 32.500 0.010 0.000 1.091 392 K HN -0.017 nan 8.250 nan 0.000 0.467 393 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 393 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 393 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 393 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481