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 1iq5_1_B DATA FIRST_RESID 334 DATA SEQUENCE IPRLDTLILV KAMGHRKRFG NPFR 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 334 I HA 0.000 nan 4.170 nan 0.000 0.288 334 I C 0.000 176.124 176.117 0.012 0.000 1.063 334 I CA 0.000 61.306 61.300 0.010 0.000 1.566 334 I CB 0.000 38.006 38.000 0.009 0.000 1.214 335 P HA 0.648 nan 4.420 nan 0.000 0.279 335 P C -0.858 176.453 177.300 0.019 0.000 1.252 335 P CA -0.667 62.444 63.100 0.018 0.000 0.811 335 P CB 0.899 32.612 31.700 0.022 0.000 1.035 336 R N 0.062 120.575 120.500 0.022 0.000 2.543 336 R HA 0.273 4.612 4.340 -0.002 0.000 0.268 336 R C 1.418 177.732 176.300 0.024 0.000 1.067 336 R CA -0.767 55.345 56.100 0.021 0.000 1.142 336 R CB 0.581 30.894 30.300 0.022 0.000 1.110 336 R HN 0.450 nan 8.270 nan 0.000 0.549 337 L N 1.620 122.855 121.223 0.020 0.000 2.046 337 L HA -0.222 4.116 4.340 -0.002 0.000 0.208 337 L C 1.367 178.256 176.870 0.031 0.000 1.077 337 L CA 2.046 56.899 54.840 0.022 0.000 0.747 337 L CB -0.403 41.664 42.059 0.015 0.000 0.896 337 L HN 0.795 nan 8.230 nan 0.000 0.432 338 D N -2.378 118.042 120.400 0.033 0.000 2.264 338 D HA -0.175 4.464 4.640 -0.002 0.000 0.208 338 D C 1.762 178.107 176.300 0.075 0.000 0.966 338 D CA 1.347 55.377 54.000 0.050 0.000 0.864 338 D CB -0.566 40.258 40.800 0.039 0.000 0.933 338 D HN 0.148 nan 8.370 nan 0.000 0.499 339 T N 0.434 115.024 114.554 0.059 0.000 2.857 339 T HA 0.054 4.402 4.350 -0.002 0.000 0.266 339 T C 1.944 176.680 174.700 0.061 0.000 1.048 339 T CA 0.490 62.627 62.100 0.063 0.000 1.139 339 T CB -0.169 68.726 68.868 0.046 0.000 0.874 339 T HN 0.171 nan 8.240 nan 0.000 0.455 340 L N 0.641 121.894 121.223 0.051 0.000 2.093 340 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 340 L C 2.341 179.243 176.870 0.054 0.000 1.085 340 L CA 0.890 55.756 54.840 0.044 0.000 0.755 340 L CB -0.549 41.530 42.059 0.033 0.000 0.904 340 L HN 0.260 nan 8.230 nan 0.000 0.435 341 I N -0.336 120.278 120.570 0.073 0.000 2.394 341 I HA -0.262 3.907 4.170 -0.002 0.000 0.251 341 I C 2.509 178.715 176.117 0.149 0.000 1.136 341 I CA 1.152 62.513 61.300 0.102 0.000 1.425 341 I CB -0.932 37.133 38.000 0.109 0.000 1.079 341 I HN 0.293 nan 8.210 nan 0.000 0.425 342 L N 0.802 122.118 121.223 0.156 0.000 2.017 342 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 342 L C 2.576 179.442 176.870 -0.007 0.000 1.073 342 L CA 1.664 56.569 54.840 0.108 0.000 0.745 342 L CB -0.317 41.818 42.059 0.127 0.000 0.894 342 L HN 0.033 nan 8.230 nan 0.000 0.432 343 V N 0.443 120.374 119.914 0.028 0.000 2.343 343 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 343 V C 2.627 178.719 176.094 -0.003 0.000 1.051 343 V CA 2.063 64.373 62.300 0.018 0.000 1.036 343 V CB -0.620 31.226 31.823 0.039 0.000 0.654 343 V HN 0.478 nan 8.190 nan 0.000 0.451 344 K N 0.596 121.003 120.400 0.013 0.000 2.063 344 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 344 K C 2.138 178.745 176.600 0.012 0.000 1.048 344 K CA 1.645 57.940 56.287 0.014 0.000 0.928 344 K CB -0.394 32.118 32.500 0.021 0.000 0.713 344 K HN 0.409 nan 8.250 nan 0.000 0.442 345 A N 0.995 123.807 122.820 -0.013 0.000 1.933 345 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 345 A C 2.133 179.674 177.584 -0.073 0.000 1.175 345 A CA 1.695 53.703 52.037 -0.048 0.000 0.628 345 A CB -0.461 18.405 19.000 -0.223 0.000 0.814 345 A HN 0.373 nan 8.150 nan 0.000 0.444 346 M N -0.853 118.676 119.600 -0.118 0.000 2.132 346 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 346 M C 2.345 178.564 176.300 -0.135 0.000 1.065 346 M CA 1.451 56.672 55.300 -0.133 0.000 1.122 346 M CB -0.662 31.871 32.600 -0.112 0.000 1.365 346 M HN 0.520 nan 8.290 nan 0.000 0.411 347 G N -1.257 107.485 108.800 -0.097 0.000 2.422 347 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 347 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 347 G C 1.187 176.059 174.900 -0.047 0.000 1.146 347 G CA 1.116 46.158 45.100 -0.096 0.000 0.769 347 G HN 0.446 nan 8.290 nan 0.000 0.547 348 H N 0.513 119.531 119.070 -0.087 0.000 2.389 348 H HA 0.095 4.651 4.556 -0.000 0.000 0.299 348 H C 2.433 177.720 175.328 -0.068 0.000 1.081 348 H CA 1.101 57.112 56.048 -0.062 0.000 1.345 348 H CB 0.243 29.982 29.762 -0.038 0.000 1.393 348 H HN 0.079 nan 8.280 nan 0.000 0.520 349 R N 0.728 121.184 120.500 -0.073 0.000 2.299 349 R HA 0.046 4.385 4.340 -0.002 0.000 0.197 349 R C 0.339 176.558 176.300 -0.135 0.000 0.971 349 R CA 0.396 56.430 56.100 -0.110 0.000 1.030 349 R CB 0.010 30.264 30.300 -0.077 0.000 0.932 349 R HN 0.324 nan 8.270 nan 0.000 0.477 350 K N 0.495 120.802 120.400 -0.155 0.000 3.069 350 K HA -0.227 4.092 4.320 -0.002 0.000 0.267 350 K C -0.591 175.903 176.600 -0.176 0.000 1.082 350 K CA 0.976 57.163 56.287 -0.166 0.000 0.782 350 K CB -0.908 31.510 32.500 -0.136 0.000 1.230 350 K HN 0.270 nan 8.250 nan 0.000 0.488 351 R N -0.657 119.727 120.500 -0.193 0.000 2.668 351 R HA 0.428 4.767 4.340 -0.002 0.000 0.272 351 R C -0.659 175.542 176.300 -0.165 0.000 1.019 351 R CA -0.961 55.045 56.100 -0.155 0.000 0.894 351 R CB 0.984 31.245 30.300 -0.065 0.000 1.228 351 R HN -0.085 nan 8.270 nan 0.000 0.460 352 F N 0.938 120.865 119.950 -0.037 0.000 2.406 352 F HA 0.551 5.076 4.527 -0.002 0.000 0.327 352 F C 1.335 177.108 175.800 -0.045 0.000 1.153 352 F CA 1.089 59.066 58.000 -0.039 0.000 1.218 352 F CB 1.553 40.536 39.000 -0.028 0.000 1.215 352 F HN 0.748 nan 8.300 nan 0.000 0.570 353 G N 1.612 110.529 108.800 0.195 0.000 2.617 353 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.686 353 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.686 353 G C -1.187 173.713 174.900 -0.001 0.000 1.214 353 G CA -1.094 44.049 45.100 0.072 0.000 0.796 353 G HN 0.974 nan 8.290 nan 0.000 0.654 354 N N 1.739 120.429 118.700 -0.016 0.000 2.332 354 N HA 0.238 4.977 4.740 -0.002 0.000 0.274 354 N C -0.172 175.251 175.510 -0.144 0.000 1.351 354 N CA -0.080 52.930 53.050 -0.067 0.000 0.875 354 N CB 0.797 39.286 38.487 0.004 0.000 1.140 354 N HN 0.339 nan 8.380 nan 0.000 0.489 355 P HA 0.027 nan 4.420 nan 0.000 0.245 355 P C -0.125 176.945 177.300 -0.384 0.000 1.212 355 P CA 0.846 63.703 63.100 -0.405 0.000 0.774 355 P CB 0.074 31.456 31.700 -0.530 0.000 0.999 356 F N -0.230 119.736 119.950 0.027 0.000 2.478 356 F HA 0.260 4.785 4.527 -0.002 0.000 0.260 356 F C 1.861 177.672 175.800 0.019 0.000 0.974 356 F CA -0.520 57.492 58.000 0.021 0.000 1.075 356 F CB -0.523 38.486 39.000 0.016 0.000 1.165 356 F HN -0.425 nan 8.300 nan 0.000 0.692 357 R N 0.000 120.639 120.500 0.231 0.000 2.786 357 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 357 R CA 0.000 56.175 56.100 0.126 0.000 0.921 357 R CB 0.000 30.361 30.300 0.102 0.000 0.687 357 R HN 0.000 nan 8.270 nan 0.000 0.535