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 2i3t_1_B DATA FIRST_RESID 353 DATA SEQUENCE MKPEKIDCNF KLIYCEXXXX XXXXLEFSLE EVLAISRNVY KRV 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 353 M HA 0.000 nan 4.480 nan 0.000 0.227 353 M C 0.000 176.298 176.300 -0.003 0.000 1.140 353 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 353 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 354 K N 3.266 123.664 120.400 -0.003 0.000 2.544 354 K HA 0.123 4.443 4.320 0.001 0.000 0.274 354 K C -2.291 174.304 176.600 -0.007 0.000 0.962 354 K CA -0.178 56.105 56.287 -0.005 0.000 0.946 354 K CB -0.813 31.684 32.500 -0.004 0.000 0.905 354 K HN 0.364 nan 8.250 nan 0.000 0.521 355 P HA 0.033 nan 4.420 nan 0.000 0.274 355 P C -1.095 176.197 177.300 -0.015 0.000 1.231 355 P CA -0.152 62.939 63.100 -0.015 0.000 0.790 355 P CB 0.752 32.441 31.700 -0.019 0.000 0.951 356 E N 1.716 121.905 120.200 -0.018 0.000 2.146 356 E HA 0.199 4.550 4.350 0.001 0.000 0.282 356 E C -0.685 175.900 176.600 -0.024 0.000 0.989 356 E CA -0.639 55.753 56.400 -0.014 0.000 0.799 356 E CB 0.686 30.382 29.700 -0.005 0.000 1.088 356 E HN 0.258 nan 8.360 nan 0.000 0.397 357 K N 3.967 124.358 120.400 -0.015 0.000 2.185 357 K HA 0.350 4.670 4.320 0.001 0.000 0.269 357 K C -0.796 175.807 176.600 0.006 0.000 0.987 357 K CA -0.790 55.486 56.287 -0.018 0.000 0.865 357 K CB 1.132 33.625 32.500 -0.012 0.000 1.090 357 K HN 0.384 nan 8.250 nan 0.000 0.450 358 I N 1.871 122.447 120.570 0.009 0.000 2.392 358 I HA 0.020 4.191 4.170 0.001 0.000 0.295 358 I C 0.450 176.622 176.117 0.091 0.000 0.985 358 I CA -0.326 61.022 61.300 0.080 0.000 1.221 358 I CB 1.422 39.530 38.000 0.180 0.000 1.366 358 I HN 0.499 nan 8.210 nan 0.000 0.467 359 D N 4.449 124.903 120.400 0.090 0.000 3.008 359 D HA 0.132 4.773 4.640 0.001 0.000 0.242 359 D C -0.770 175.588 176.300 0.097 0.000 1.222 359 D CA 0.299 54.343 54.000 0.074 0.000 0.883 359 D CB -0.067 40.763 40.800 0.050 0.000 1.110 359 D HN 0.467 nan 8.370 nan 0.000 0.455 360 C N 0.541 119.938 119.300 0.161 0.000 3.171 360 C HA 0.528 4.988 4.460 0.001 0.000 0.308 360 C C -1.102 174.047 174.990 0.265 0.000 1.334 360 C CA -1.009 58.121 59.018 0.187 0.000 1.473 360 C CB 1.703 29.566 27.740 0.205 0.000 1.866 360 C HN 0.332 nan 8.230 nan 0.000 0.465 361 N N 2.411 121.240 118.700 0.214 0.000 2.558 361 N HA 0.331 5.071 4.740 0.001 0.000 0.242 361 N C 0.310 176.017 175.510 0.327 0.000 0.979 361 N CA -0.232 52.955 53.050 0.228 0.000 0.931 361 N CB 0.502 39.051 38.487 0.103 0.000 1.122 361 N HN 0.610 nan 8.380 nan 0.000 0.508 362 F N 2.247 122.255 119.950 0.096 0.000 2.216 362 F HA -0.029 4.499 4.527 0.001 0.000 0.300 362 F C 1.964 177.881 175.800 0.195 0.000 1.085 362 F CA 0.935 59.059 58.000 0.206 0.000 1.326 362 F CB -0.048 39.097 39.000 0.240 0.000 1.027 362 F HN 0.411 nan 8.300 nan 0.000 0.497 363 K N -0.102 120.467 120.400 0.283 0.000 2.515 363 K HA -0.046 4.275 4.320 0.001 0.000 0.196 363 K C 1.880 178.531 176.600 0.086 0.000 1.038 363 K CA 0.482 56.872 56.287 0.171 0.000 0.967 363 K CB -0.128 32.438 32.500 0.110 0.000 0.780 363 K HN 0.333 nan 8.250 nan 0.000 0.483 364 L N 0.508 121.766 121.223 0.058 0.000 2.145 364 L HA 0.005 4.346 4.340 0.001 0.000 0.201 364 L C 2.213 179.030 176.870 -0.087 0.000 1.075 364 L CA 0.785 55.599 54.840 -0.042 0.000 0.773 364 L CB -0.142 41.891 42.059 -0.044 0.000 0.936 364 L HN 0.188 nan 8.230 nan 0.000 0.451 365 I N -4.070 116.424 120.570 -0.126 0.000 3.578 365 I HA 0.026 4.197 4.170 0.001 0.000 0.295 365 I C -0.193 175.676 176.117 -0.414 0.000 1.280 365 I CA 0.177 61.296 61.300 -0.300 0.000 1.347 365 I CB -0.003 37.661 38.000 -0.561 0.000 1.051 365 I HN -0.052 nan 8.210 nan 0.000 0.460 366 Y N -0.129 120.223 120.300 0.087 0.000 2.512 366 Y HA 0.615 5.165 4.550 0.001 0.000 0.348 366 Y C 0.061 176.040 175.900 0.133 0.000 0.990 366 Y CA -0.860 57.304 58.100 0.106 0.000 1.033 366 Y CB 1.874 40.372 38.460 0.063 0.000 1.259 366 Y HN 0.058 nan 8.280 nan 0.000 0.461 367 C N -1.055 118.433 119.300 0.312 0.000 3.233 367 C HA 0.245 4.706 4.460 0.001 0.000 0.347 367 C C -0.218 174.870 174.990 0.163 0.000 4.568 367 C CA -1.195 57.951 59.018 0.213 0.000 1.383 367 C CB 0.775 28.642 27.740 0.211 0.000 5.156 367 C HN 0.927 nan 8.230 nan 0.000 0.454 378 E N 3.323 123.449 120.200 -0.124 0.000 2.216 378 E HA 0.605 4.956 4.350 0.001 0.000 0.279 378 E C -1.705 174.594 176.600 -0.501 0.000 0.997 378 E CA -0.461 55.814 56.400 -0.209 0.000 0.817 378 E CB 1.266 30.899 29.700 -0.112 0.000 1.096 378 E HN 0.319 nan 8.360 nan 0.000 0.393 379 F N 2.009 121.813 119.950 -0.243 0.000 2.520 379 F HA 0.249 4.777 4.527 0.001 0.000 0.322 379 F C 0.652 176.304 175.800 -0.247 0.000 1.103 379 F CA -0.731 57.142 58.000 -0.213 0.000 0.926 379 F CB 1.952 40.810 39.000 -0.237 0.000 1.154 379 F HN 0.451 nan 8.300 nan 0.000 0.453 380 S N 2.459 118.142 115.700 -0.028 0.000 2.641 380 S HA 0.353 4.824 4.470 0.001 0.000 0.261 380 S C 1.067 175.632 174.600 -0.059 0.000 1.257 380 S CA -0.688 57.471 58.200 -0.069 0.000 0.983 380 S CB 0.555 63.730 63.200 -0.041 0.000 0.990 380 S HN 0.670 nan 8.310 nan 0.000 0.572 381 L N 0.583 121.765 121.223 -0.067 0.000 2.141 381 L HA -0.072 4.269 4.340 0.001 0.000 0.209 381 L C 2.643 179.486 176.870 -0.045 0.000 1.094 381 L CA 1.173 55.976 54.840 -0.061 0.000 0.763 381 L CB -0.795 41.234 42.059 -0.050 0.000 0.908 381 L HN 0.729 nan 8.230 nan 0.000 0.437 382 E N 0.476 120.661 120.200 -0.025 0.000 2.152 382 E HA -0.185 4.166 4.350 0.001 0.000 0.192 382 E C 1.713 178.310 176.600 -0.005 0.000 0.983 382 E CA 0.822 57.217 56.400 -0.007 0.000 0.818 382 E CB -0.239 29.468 29.700 0.011 0.000 0.758 382 E HN 0.585 nan 8.360 nan 0.000 0.467 383 E N 0.935 121.128 120.200 -0.013 0.000 2.106 383 E HA -0.083 4.268 4.350 0.001 0.000 0.192 383 E C 2.267 178.741 176.600 -0.210 0.000 0.984 383 E CA 0.922 57.282 56.400 -0.067 0.000 0.806 383 E CB 0.089 29.786 29.700 -0.005 0.000 0.750 383 E HN 0.029 nan 8.360 nan 0.000 0.458 384 V N 1.894 121.713 119.914 -0.159 0.000 2.295 384 V HA -0.260 3.861 4.120 0.001 0.000 0.246 384 V C 2.355 178.362 176.094 -0.144 0.000 1.049 384 V CA 1.425 63.605 62.300 -0.200 0.000 1.024 384 V CB -0.425 31.309 31.823 -0.148 0.000 0.648 384 V HN 0.330 nan 8.190 nan 0.000 0.447 385 L N 0.028 121.200 121.223 -0.085 0.000 2.046 385 L HA -0.193 4.148 4.340 0.001 0.000 0.208 385 L C 2.583 179.433 176.870 -0.035 0.000 1.077 385 L CA 1.930 56.740 54.840 -0.050 0.000 0.747 385 L CB -0.546 41.498 42.059 -0.026 0.000 0.896 385 L HN 0.373 nan 8.230 nan 0.000 0.432 386 A N 0.037 122.848 122.820 -0.016 0.000 1.940 386 A HA -0.231 4.090 4.320 0.001 0.000 0.219 386 A C 2.099 179.703 177.584 0.033 0.000 1.176 386 A CA 1.849 53.915 52.037 0.048 0.000 0.631 386 A CB -0.679 18.420 19.000 0.165 0.000 0.814 386 A HN 0.511 nan 8.150 nan 0.000 0.446 387 I N -0.650 119.877 120.570 -0.072 0.000 2.286 387 I HA -0.170 4.001 4.170 0.001 0.000 0.245 387 I C 2.388 178.466 176.117 -0.067 0.000 1.104 387 I CA 1.183 62.429 61.300 -0.091 0.000 1.397 387 I CB -0.195 37.636 38.000 -0.282 0.000 1.072 387 I HN 0.180 nan 8.210 nan 0.000 0.417 388 S N 0.398 116.049 115.700 -0.082 0.000 2.520 388 S HA -0.127 4.344 4.470 0.001 0.000 0.249 388 S C 1.389 175.971 174.600 -0.030 0.000 0.983 388 S CA 1.161 59.325 58.200 -0.059 0.000 0.958 388 S CB -0.312 62.854 63.200 -0.056 0.000 0.750 388 S HN 0.403 nan 8.310 nan 0.000 0.527 389 R N 0.129 120.620 120.500 -0.013 0.000 2.590 389 R HA 0.233 4.574 4.340 0.001 0.000 0.410 389 R C -0.563 175.745 176.300 0.014 0.000 1.010 389 R CA -0.243 55.857 56.100 0.001 0.000 1.155 389 R CB 0.148 30.452 30.300 0.006 0.000 1.455 389 R HN 0.161 nan 8.270 nan 0.000 0.567 390 N N 0.128 118.840 118.700 0.020 0.000 2.725 390 N HA -0.143 4.598 4.740 0.001 0.000 0.251 390 N C -0.072 175.467 175.510 0.047 0.000 1.031 390 N CA 0.771 53.842 53.050 0.034 0.000 0.720 390 N CB -0.852 37.647 38.487 0.020 0.000 0.930 390 N HN 0.079 nan 8.380 nan 0.000 0.543 391 V N -1.641 118.318 119.914 0.075 0.000 3.382 391 V HA 0.087 4.208 4.120 0.001 0.000 0.296 391 V C 1.029 177.199 176.094 0.126 0.000 1.529 391 V CA -0.137 62.209 62.300 0.076 0.000 1.048 391 V CB -0.217 31.642 31.823 0.060 0.000 0.878 391 V HN 0.450 nan 8.190 nan 0.000 0.442 392 Y N 2.091 122.394 120.300 0.006 0.000 2.439 392 Y HA 0.176 4.726 4.550 0.001 0.000 0.292 392 Y C 1.083 176.996 175.900 0.023 0.000 1.130 392 Y CA 0.813 58.925 58.100 0.020 0.000 1.254 392 Y CB 0.247 38.723 38.460 0.027 0.000 1.000 392 Y HN 0.141 nan 8.280 nan 0.000 0.554 393 K N 0.876 121.291 120.400 0.026 0.000 2.259 393 K HA 0.326 4.647 4.320 0.001 0.000 0.249 393 K C -0.054 176.525 176.600 -0.034 0.000 0.942 393 K CA -0.980 55.276 56.287 -0.051 0.000 0.816 393 K CB 2.050 34.551 32.500 0.003 0.000 1.155 393 K HN -0.010 nan 8.250 nan 0.000 0.428 394 R N 0.653 121.121 120.500 -0.052 0.000 2.840 394 R HA -0.086 4.255 4.340 0.001 0.000 0.272 394 R C 0.238 176.529 176.300 -0.016 0.000 0.975 394 R CA 0.462 56.541 56.100 -0.035 0.000 1.132 394 R CB -0.044 30.235 30.300 -0.036 0.000 1.024 394 R HN 0.436 nan 8.270 nan 0.000 0.455 395 V N 0.000 119.906 119.914 -0.013 0.000 2.409 395 V HA 0.000 4.121 4.120 0.001 0.000 0.244 395 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 395 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556