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 2q26_1_F DATA FIRST_RESID 364 DATA SEQUENCE ASMWERVKSI IKSSLAAA 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 364 A HA 0.000 nan 4.320 nan 0.000 0.244 364 A C 0.000 177.601 177.584 0.028 0.000 1.274 364 A CA 0.000 52.046 52.037 0.015 0.000 0.836 364 A CB 0.000 19.008 19.000 0.014 0.000 0.831 365 S N -1.900 113.824 115.700 0.039 0.000 3.359 365 S HA 0.697 5.167 4.470 0.000 0.000 0.323 365 S C 0.583 175.226 174.600 0.072 0.000 1.143 365 S CA 0.298 58.535 58.200 0.061 0.000 0.989 365 S CB 0.686 63.940 63.200 0.090 0.000 1.375 365 S HN 0.482 nan 8.310 nan 0.000 0.728 366 M N 0.048 119.715 119.600 0.112 0.000 2.657 366 M HA 0.424 4.904 4.480 0.000 0.000 0.262 366 M C 1.380 177.815 176.300 0.224 0.000 1.213 366 M CA 0.432 55.809 55.300 0.129 0.000 1.182 366 M CB -0.312 32.356 32.600 0.114 0.000 1.303 366 M HN 0.777 nan 8.290 nan 0.000 0.501 367 W N 0.761 122.061 121.300 -0.000 0.000 2.381 367 W HA -0.190 4.470 4.660 -0.000 0.000 0.301 367 W C 1.286 177.805 176.519 -0.000 0.000 1.205 367 W CA 1.371 58.716 57.345 -0.000 0.000 1.285 367 W CB 0.139 29.599 29.460 -0.000 0.000 1.133 367 W HN 0.214 nan 8.180 nan 0.000 0.521 368 E N 0.572 120.775 120.200 0.005 0.000 2.516 368 E HA -0.117 4.233 4.350 0.000 0.000 0.199 368 E C 1.946 178.472 176.600 -0.122 0.000 1.069 368 E CA 0.851 57.163 56.400 -0.146 0.000 0.876 368 E CB -0.138 29.530 29.700 -0.053 0.000 0.843 368 E HN 0.217 nan 8.360 nan 0.000 0.530 369 R N -1.335 119.130 120.500 -0.058 0.000 2.146 369 R HA 0.091 4.431 4.340 0.000 0.000 0.206 369 R C 1.972 178.230 176.300 -0.070 0.000 1.049 369 R CA 0.722 56.797 56.100 -0.040 0.000 1.029 369 R CB 0.214 30.521 30.300 0.012 0.000 0.949 369 R HN 0.063 nan 8.270 nan 0.000 0.471 370 V N 2.372 122.244 119.914 -0.070 0.000 2.221 370 V HA -0.231 3.889 4.120 0.000 0.000 0.242 370 V C 1.300 177.232 176.094 -0.269 0.000 1.041 370 V CA 1.801 64.049 62.300 -0.086 0.000 0.995 370 V CB -0.486 31.397 31.823 0.099 0.000 0.635 370 V HN 0.362 nan 8.190 nan 0.000 0.448 371 K N 0.614 120.648 120.400 -0.610 0.000 2.715 371 K HA 0.179 4.499 4.320 0.000 0.000 0.248 371 K C 0.605 177.005 176.600 -0.332 0.000 1.276 371 K CA 0.851 56.804 56.287 -0.556 0.000 1.209 371 K CB 0.462 32.434 32.500 -0.880 0.000 1.509 371 K HN 0.292 nan 8.250 nan 0.000 0.261 372 S N 0.823 116.396 115.700 -0.210 0.000 2.490 372 S HA 0.209 4.679 4.470 0.000 0.000 0.280 372 S C 1.010 175.554 174.600 -0.094 0.000 1.048 372 S CA -0.414 57.703 58.200 -0.138 0.000 1.263 372 S CB 0.082 63.212 63.200 -0.117 0.000 1.053 372 S HN 0.495 nan 8.310 nan 0.000 0.538 373 I N 1.514 122.031 120.570 -0.089 0.000 3.708 373 I HA 0.260 4.430 4.170 0.000 0.000 0.302 373 I C 1.654 177.741 176.117 -0.051 0.000 1.255 373 I CA 0.368 61.635 61.300 -0.055 0.000 1.362 373 I CB -0.010 37.968 38.000 -0.038 0.000 1.100 373 I HN 0.235 nan 8.210 nan 0.000 0.434 374 I N 1.290 121.816 120.570 -0.073 0.000 2.353 374 I HA -0.184 3.986 4.170 0.000 0.000 0.248 374 I C 1.928 178.014 176.117 -0.052 0.000 1.119 374 I CA 1.342 62.609 61.300 -0.055 0.000 1.417 374 I CB -0.183 37.773 38.000 -0.073 0.000 1.078 374 I HN 0.142 nan 8.210 nan 0.000 0.421 375 K N 0.124 120.482 120.400 -0.070 0.000 2.487 375 K HA 0.104 4.424 4.320 0.000 0.000 0.192 375 K C 1.510 178.084 176.600 -0.043 0.000 1.027 375 K CA 0.337 56.589 56.287 -0.058 0.000 1.054 375 K CB 0.272 32.728 32.500 -0.072 0.000 0.824 375 K HN 0.144 nan 8.250 nan 0.000 0.510 376 S N -0.418 115.259 115.700 -0.040 0.000 2.520 376 S HA 0.080 4.550 4.470 0.000 0.000 0.219 376 S C 1.555 176.142 174.600 -0.022 0.000 1.028 376 S CA -0.099 58.083 58.200 -0.030 0.000 0.921 376 S CB 0.574 63.756 63.200 -0.030 0.000 0.844 376 S HN 0.113 nan 8.310 nan 0.000 0.495 377 S N 1.164 116.852 115.700 -0.021 0.000 2.441 377 S HA 0.262 4.732 4.470 0.000 0.000 0.224 377 S C 0.630 175.223 174.600 -0.012 0.000 1.043 377 S CA 0.244 58.436 58.200 -0.013 0.000 0.948 377 S CB 0.041 63.235 63.200 -0.010 0.000 0.810 377 S HN 0.220 nan 8.310 nan 0.000 0.504 378 L N 1.779 122.992 121.223 -0.015 0.000 3.029 378 L HA 0.514 4.854 4.340 0.000 0.000 0.231 378 L C 0.598 177.458 176.870 -0.016 0.000 1.327 378 L CA -0.106 54.726 54.840 -0.013 0.000 1.166 378 L CB -0.100 41.952 42.059 -0.012 0.000 1.532 378 L HN 0.196 nan 8.230 nan 0.000 0.473 379 A N -0.221 122.590 122.820 -0.015 0.000 2.603 379 A HA 0.686 5.006 4.320 0.000 0.000 0.277 379 A C 1.193 178.770 177.584 -0.012 0.000 1.158 379 A CA 0.460 52.487 52.037 -0.016 0.000 0.962 379 A CB 0.286 19.274 19.000 -0.019 0.000 1.189 379 A HN 0.319 nan 8.150 nan 0.000 0.552 380 A N -0.240 122.574 122.820 -0.010 0.000 2.713 380 A HA 0.780 5.100 4.320 0.000 0.000 0.296 380 A C 0.509 178.089 177.584 -0.006 0.000 1.255 380 A CA 0.632 52.665 52.037 -0.007 0.000 0.955 380 A CB -0.621 18.375 19.000 -0.006 0.000 1.149 380 A HN 1.432 nan 8.150 nan 0.000 0.538 381 A N 0.000 122.816 122.820 -0.006 0.000 0.000 381 A HA 0.000 4.320 4.320 0.000 0.000 0.000 381 A CA 0.000 52.034 52.037 -0.005 0.000 0.000 381 A CB 0.000 18.998 19.000 -0.004 0.000 0.000 381 A HN 0.000 nan 8.150 nan 0.000 0.000