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_D DATA FIRST_RESID 364 DATA SEQUENCE ASMWERVKSI IKSSL 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 0.029 0.000 1.274 364 A CA 0.000 52.047 52.037 0.017 0.000 0.836 364 A CB 0.000 19.009 19.000 0.016 0.000 0.831 365 S N 0.594 116.321 115.700 0.046 0.000 2.592 365 S HA 0.196 4.666 4.470 -0.000 0.000 0.256 365 S C 1.485 176.136 174.600 0.084 0.000 1.369 365 S CA 0.183 58.424 58.200 0.068 0.000 0.984 365 S CB 0.181 63.436 63.200 0.092 0.000 0.919 365 S HN 0.365 nan 8.310 nan 0.000 0.576 366 M N 0.477 120.142 119.600 0.108 0.000 2.132 366 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 366 M C 1.874 178.300 176.300 0.210 0.000 1.065 366 M CA 1.408 56.784 55.300 0.127 0.000 1.122 366 M CB -0.986 31.684 32.600 0.117 0.000 1.365 366 M HN 0.839 nan 8.290 nan 0.000 0.411 367 W N 1.255 122.555 121.300 -0.000 0.000 2.317 367 W HA -0.317 4.343 4.660 -0.000 0.000 0.318 367 W C 1.679 178.198 176.519 -0.000 0.000 1.227 367 W CA 1.477 58.822 57.345 -0.000 0.000 1.269 367 W CB -0.051 29.410 29.460 -0.000 0.000 1.155 367 W HN 0.216 nan 8.180 nan 0.000 0.484 368 E N -0.089 120.100 120.200 -0.018 0.000 2.130 368 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 368 E C 2.008 178.515 176.600 -0.155 0.000 0.998 368 E CA 1.390 57.693 56.400 -0.163 0.000 0.806 368 E CB -0.585 29.081 29.700 -0.056 0.000 0.738 368 E HN 0.224 nan 8.360 nan 0.000 0.459 369 R N -0.053 120.408 120.500 -0.064 0.000 2.313 369 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 369 R C 0.827 177.089 176.300 -0.063 0.000 0.958 369 R CA 0.212 56.282 56.100 -0.050 0.000 1.047 369 R CB 0.316 30.613 30.300 -0.005 0.000 0.955 369 R HN 0.071 nan 8.270 nan 0.000 0.481 370 V N -0.313 119.531 119.914 -0.116 0.000 3.085 370 V HA 0.018 4.138 4.120 -0.000 0.000 0.245 370 V C 1.742 177.650 176.094 -0.309 0.000 1.114 370 V CA 0.912 63.142 62.300 -0.116 0.000 1.108 370 V CB 0.261 32.135 31.823 0.085 0.000 0.798 370 V HN 0.191 nan 8.190 nan 0.000 0.471 371 K N 0.053 120.131 120.400 -0.537 0.000 2.137 371 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 371 K C 2.414 178.851 176.600 -0.272 0.000 1.052 371 K CA 1.243 57.220 56.287 -0.517 0.000 0.961 371 K CB -0.211 31.888 32.500 -0.669 0.000 0.741 371 K HN 0.317 nan 8.250 nan 0.000 0.452 372 S N 1.140 116.708 115.700 -0.221 0.000 2.382 372 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 372 S C 1.841 176.382 174.600 -0.099 0.000 1.027 372 S CA 1.031 59.150 58.200 -0.134 0.000 0.991 372 S CB -0.049 63.089 63.200 -0.105 0.000 0.823 372 S HN 0.101 nan 8.310 nan 0.000 0.469 373 I N 1.003 121.516 120.570 -0.094 0.000 2.876 373 I HA 0.136 4.306 4.170 -0.000 0.000 0.264 373 I C 1.820 177.903 176.117 -0.058 0.000 1.204 373 I CA 0.550 61.814 61.300 -0.060 0.000 1.485 373 I CB -0.264 37.712 38.000 -0.041 0.000 1.103 373 I HN 0.336 nan 8.210 nan 0.000 0.446 374 I N 0.126 120.645 120.570 -0.084 0.000 2.333 374 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 374 I C 1.788 177.868 176.117 -0.062 0.000 1.106 374 I CA 0.939 62.197 61.300 -0.070 0.000 1.411 374 I CB -0.160 37.780 38.000 -0.099 0.000 1.082 374 I HN 0.047 nan 8.210 nan 0.000 0.420 375 K N -0.012 120.340 120.400 -0.079 0.000 2.444 375 K HA 0.092 4.412 4.320 -0.000 0.000 0.193 375 K C 1.877 178.448 176.600 -0.049 0.000 1.024 375 K CA 0.340 56.589 56.287 -0.063 0.000 1.077 375 K CB 0.248 32.702 32.500 -0.077 0.000 0.833 375 K HN 0.121 nan 8.250 nan 0.000 0.517 376 S N 0.976 116.648 115.700 -0.046 0.000 2.388 376 S HA -0.076 4.394 4.470 -0.000 0.000 0.223 376 S C 2.002 176.587 174.600 -0.027 0.000 1.034 376 S CA 1.344 59.523 58.200 -0.035 0.000 0.963 376 S CB 0.155 63.334 63.200 -0.034 0.000 0.827 376 S HN 0.440 nan 8.310 nan 0.000 0.481 377 S N 0.610 116.295 115.700 -0.025 0.000 2.311 377 S HA 0.363 4.833 4.470 -0.000 0.000 0.209 377 S C 0.684 175.273 174.600 -0.018 0.000 1.029 377 S CA 0.101 58.290 58.200 -0.018 0.000 0.968 377 S CB -0.361 62.830 63.200 -0.015 0.000 0.946 377 S HN 0.436 nan 8.310 nan 0.000 0.450 378 L N 0.000 121.211 121.223 -0.020 0.000 0.000 378 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 378 L CA 0.000 54.829 54.840 -0.018 0.000 0.000 378 L CB 0.000 42.052 42.059 -0.011 0.000 0.000 378 L HN 0.000 nan 8.230 nan 0.000 0.000