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 2bbv_1_F DATA FIRST_RESID 364 DATA SEQUENCE ASMWERVKSI IKSSLA 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 0.000 177.598 177.584 0.023 0.000 1.274 364 A CA 0.000 52.046 52.037 0.015 0.000 0.836 364 A CB 0.000 19.002 19.000 0.003 0.000 0.831 365 S N 0.138 115.861 115.700 0.038 0.000 2.537 365 S HA 0.120 4.590 4.470 0.000 0.000 0.280 365 S C 1.111 175.749 174.600 0.063 0.000 1.335 365 S CA 0.873 59.112 58.200 0.065 0.000 1.025 365 S CB 0.026 63.288 63.200 0.103 0.000 0.836 365 S HN 1.480 nan 8.310 nan 0.000 0.523 366 M N 1.218 120.875 119.600 0.094 0.000 2.193 366 M HA 0.109 4.589 4.480 0.000 0.000 0.265 366 M C 1.584 177.971 176.300 0.146 0.000 1.071 366 M CA 1.069 56.428 55.300 0.099 0.000 1.140 366 M CB -0.916 31.749 32.600 0.108 0.000 1.369 366 M HN 0.895 nan 8.290 nan 0.000 0.423 367 W N 0.610 121.910 121.300 -0.000 0.000 2.388 367 W HA -0.184 4.476 4.660 -0.000 0.000 0.294 367 W C 1.517 178.036 176.519 -0.000 0.000 1.212 367 W CA 1.303 58.648 57.345 -0.000 0.000 1.271 367 W CB 0.003 29.463 29.460 -0.000 0.000 1.126 367 W HN 0.205 nan 8.180 nan 0.000 0.535 368 E N 0.752 120.907 120.200 -0.074 0.000 2.085 368 E HA -0.262 4.088 4.350 0.000 0.000 0.194 368 E C 2.199 178.660 176.600 -0.231 0.000 0.994 368 E CA 2.039 58.330 56.400 -0.181 0.000 0.801 368 E CB -0.588 29.085 29.700 -0.044 0.000 0.743 368 E HN 0.360 nan 8.360 nan 0.000 0.453 369 R N -0.246 120.167 120.500 -0.144 0.000 2.075 369 R HA -0.060 4.280 4.340 0.000 0.000 0.232 369 R C 2.084 178.276 176.300 -0.179 0.000 1.126 369 R CA 1.456 57.483 56.100 -0.122 0.000 0.963 369 R CB -0.378 29.889 30.300 -0.056 0.000 0.858 369 R HN 0.067 nan 8.270 nan 0.000 0.435 370 V N 1.799 121.582 119.914 -0.218 0.000 2.407 370 V HA -0.212 3.908 4.120 0.000 0.000 0.248 370 V C 2.387 178.208 176.094 -0.455 0.000 1.055 370 V CA 1.940 64.089 62.300 -0.252 0.000 1.049 370 V CB -0.479 31.263 31.823 -0.134 0.000 0.662 370 V HN 0.372 nan 8.190 nan 0.000 0.455 371 K N 0.518 120.451 120.400 -0.777 0.000 2.026 371 K HA -0.178 4.142 4.320 0.000 0.000 0.208 371 K C 2.532 178.915 176.600 -0.361 0.000 1.048 371 K CA 1.826 57.658 56.287 -0.757 0.000 0.929 371 K CB -0.379 31.598 32.500 -0.873 0.000 0.713 371 K HN 0.625 nan 8.250 nan 0.000 0.439 372 S N 1.278 116.809 115.700 -0.282 0.000 2.368 372 S HA -0.135 4.335 4.470 0.000 0.000 0.225 372 S C 2.084 176.607 174.600 -0.129 0.000 1.030 372 S CA 0.955 59.055 58.200 -0.166 0.000 0.999 372 S CB -0.538 62.584 63.200 -0.131 0.000 0.844 372 S HN 0.214 nan 8.310 nan 0.000 0.459 373 I N 1.286 121.775 120.570 -0.135 0.000 2.163 373 I HA -0.161 4.009 4.170 0.000 0.000 0.243 373 I C 2.570 178.638 176.117 -0.081 0.000 1.085 373 I CA 1.598 62.843 61.300 -0.092 0.000 1.347 373 I CB -0.526 37.425 38.000 -0.082 0.000 1.044 373 I HN 0.317 nan 8.210 nan 0.000 0.408 374 I N 0.761 121.267 120.570 -0.107 0.000 2.163 374 I HA -0.322 3.848 4.170 0.000 0.000 0.243 374 I C 2.658 178.739 176.117 -0.060 0.000 1.085 374 I CA 1.473 62.727 61.300 -0.076 0.000 1.347 374 I CB -0.320 37.624 38.000 -0.094 0.000 1.044 374 I HN 0.218 nan 8.210 nan 0.000 0.408 375 K N 0.152 120.504 120.400 -0.079 0.000 2.032 375 K HA -0.201 4.119 4.320 0.000 0.000 0.209 375 K C 2.285 178.859 176.600 -0.043 0.000 1.048 375 K CA 1.870 58.122 56.287 -0.058 0.000 0.927 375 K CB -0.538 31.921 32.500 -0.070 0.000 0.712 375 K HN 0.335 nan 8.250 nan 0.000 0.441 376 S N 0.718 116.390 115.700 -0.048 0.000 2.368 376 S HA -0.134 4.336 4.470 0.000 0.000 0.225 376 S C 2.250 176.834 174.600 -0.027 0.000 1.030 376 S CA 1.834 60.013 58.200 -0.036 0.000 0.999 376 S CB -0.159 63.018 63.200 -0.039 0.000 0.844 376 S HN 0.169 nan 8.310 nan 0.000 0.459 377 S N 0.325 116.009 115.700 -0.028 0.000 2.428 377 S HA 0.176 4.646 4.470 0.000 0.000 0.230 377 S C 1.552 176.143 174.600 -0.014 0.000 1.014 377 S CA 0.707 58.895 58.200 -0.019 0.000 0.957 377 S CB -0.363 62.827 63.200 -0.018 0.000 0.784 377 S HN 0.425 nan 8.310 nan 0.000 0.499 378 L N 0.550 121.763 121.223 -0.016 0.000 2.313 378 L HA 0.327 4.667 4.340 0.000 0.000 0.214 378 L C 0.909 177.773 176.870 -0.009 0.000 1.119 378 L CA 0.571 55.404 54.840 -0.010 0.000 0.809 378 L CB -0.545 41.508 42.059 -0.010 0.000 0.933 378 L HN 0.220 nan 8.230 nan 0.000 0.449 379 A N 0.000 122.812 122.820 -0.013 0.000 2.254 379 A HA 0.000 4.320 4.320 0.000 0.000 0.244 379 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 379 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 379 A HN 0.000 nan 8.150 nan 0.000 0.486