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 1bzv_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFF 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.002 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 V N 0.981 121.020 119.914 0.208 0.000 3.644 2 V HA 0.149 4.238 4.120 -0.051 0.000 0.267 2 V C 0.369 176.460 176.094 -0.006 0.000 1.277 2 V CA 0.717 63.065 62.300 0.080 0.000 1.096 2 V CB -0.895 30.966 31.823 0.063 0.000 0.828 2 V HN 0.790 nan 8.190 nan 0.000 0.446 3 N N 1.569 120.202 118.700 -0.112 0.000 2.686 3 N HA -0.252 4.457 4.740 -0.051 0.000 0.261 3 N C 0.260 175.689 175.510 -0.136 0.000 1.001 3 N CA 0.841 53.752 53.050 -0.232 0.000 0.764 3 N CB -0.856 37.459 38.487 -0.286 0.000 0.898 3 N HN 0.715 nan 8.380 nan 0.000 0.544 4 Q N 1.244 120.995 119.800 -0.081 0.000 2.469 4 Q HA -0.032 4.277 4.340 -0.051 0.000 0.279 4 Q C -0.055 175.936 176.000 -0.015 0.000 1.097 4 Q CA 0.556 56.357 55.803 -0.003 0.000 0.951 4 Q CB 0.494 29.197 28.738 -0.059 0.000 1.297 4 Q HN 0.361 nan 8.270 nan 0.000 0.465 5 H N 3.741 122.760 119.070 -0.086 0.000 3.017 5 H HA 0.139 4.678 4.556 -0.029 0.000 0.276 5 H C -0.686 174.602 175.328 -0.067 0.000 1.062 5 H CA -0.021 55.989 56.048 -0.063 0.000 1.486 5 H CB 0.007 29.742 29.762 -0.045 0.000 1.507 5 H HN 0.405 nan 8.280 nan 0.000 0.508 6 L N 4.893 126.130 121.223 0.024 0.000 2.337 6 L HA 0.233 4.542 4.340 -0.051 0.000 0.269 6 L C -0.162 176.739 176.870 0.053 0.000 1.018 6 L CA -0.562 54.293 54.840 0.026 0.000 0.876 6 L CB 0.904 42.959 42.059 -0.007 0.000 1.236 6 L HN 0.603 nan 8.230 nan 0.000 0.436 7 C N 2.474 121.824 119.300 0.085 0.000 2.452 7 C HA 0.572 5.002 4.460 -0.051 0.000 0.379 7 C C 1.832 176.861 174.990 0.065 0.000 1.275 7 C CA 0.381 59.440 59.018 0.068 0.000 2.056 7 C CB 0.303 28.084 27.740 0.068 0.000 2.506 7 C HN 1.100 nan 8.230 nan 0.000 0.560 8 G N 3.713 112.534 108.800 0.035 0.000 2.723 8 G HA2 -0.421 3.509 3.960 -0.051 0.000 0.356 8 G HA3 -0.421 3.509 3.960 -0.051 0.000 0.356 8 G C 1.533 176.436 174.900 0.005 0.000 1.164 8 G CA 1.711 46.821 45.100 0.016 0.000 0.939 8 G HN 1.202 nan 8.290 nan 0.000 0.570 9 S N -0.789 114.901 115.700 -0.017 0.000 2.402 9 S HA -0.067 4.372 4.470 -0.051 0.000 0.229 9 S C 1.822 176.393 174.600 -0.048 0.000 1.021 9 S CA 1.870 60.036 58.200 -0.057 0.000 0.974 9 S CB -0.535 62.603 63.200 -0.103 0.000 0.800 9 S HN 0.772 nan 8.310 nan 0.000 0.484 10 H N 0.608 119.657 119.070 -0.036 0.000 2.387 10 H HA 0.058 4.580 4.556 -0.055 0.000 0.299 10 H C 2.130 177.426 175.328 -0.053 0.000 1.090 10 H CA 1.230 57.256 56.048 -0.036 0.000 1.332 10 H CB -0.122 29.629 29.762 -0.018 0.000 1.386 10 H HN 0.310 nan 8.280 nan 0.000 0.516 11 L N 0.363 121.624 121.223 0.064 0.000 2.046 11 L HA -0.136 4.173 4.340 -0.051 0.000 0.208 11 L C 1.995 178.808 176.870 -0.094 0.000 1.077 11 L CA 1.276 56.104 54.840 -0.020 0.000 0.747 11 L CB -0.519 41.530 42.059 -0.017 0.000 0.896 11 L HN 0.076 nan 8.230 nan 0.000 0.432 12 V N 0.055 119.895 119.914 -0.124 0.000 2.626 12 V HA -0.150 3.939 4.120 -0.051 0.000 0.252 12 V C 2.553 178.480 176.094 -0.278 0.000 1.067 12 V CA 1.487 63.613 62.300 -0.290 0.000 1.081 12 V CB -0.685 31.041 31.823 -0.161 0.000 0.686 12 V HN 0.481 nan 8.190 nan 0.000 0.468 13 E N 0.631 120.767 120.200 -0.106 0.000 2.076 13 E HA -0.028 4.291 4.350 -0.051 0.000 0.190 13 E C 2.372 178.994 176.600 0.038 0.000 0.979 13 E CA 1.321 57.707 56.400 -0.023 0.000 0.807 13 E CB -0.636 29.069 29.700 0.009 0.000 0.761 13 E HN 0.532 nan 8.360 nan 0.000 0.454 14 A N 1.488 124.308 122.820 0.000 0.000 1.972 14 A HA -0.110 4.180 4.320 -0.051 0.000 0.219 14 A C 2.365 179.930 177.584 -0.033 0.000 1.169 14 A CA 0.965 52.999 52.037 -0.005 0.000 0.635 14 A CB -0.666 18.309 19.000 -0.041 0.000 0.810 14 A HN 0.160 nan 8.150 nan 0.000 0.446 15 L N -2.511 118.638 121.223 -0.124 0.000 2.027 15 L HA -0.172 4.137 4.340 -0.051 0.000 0.206 15 L C 2.552 179.365 176.870 -0.095 0.000 1.074 15 L CA 1.722 56.447 54.840 -0.192 0.000 0.745 15 L CB -0.768 40.976 42.059 -0.524 0.000 0.898 15 L HN 0.521 nan 8.230 nan 0.000 0.433 16 Y N 0.786 120.947 120.300 -0.232 0.000 2.315 16 Y HA -0.234 4.281 4.550 -0.059 0.000 0.288 16 Y C 2.247 178.183 175.900 0.060 0.000 1.154 16 Y CA 1.349 59.466 58.100 0.028 0.000 1.229 16 Y CB -0.038 38.447 38.460 0.041 0.000 0.980 16 Y HN 0.050 nan 8.280 nan 0.000 0.540 17 L N -1.994 119.306 121.223 0.129 0.000 2.049 17 L HA -0.170 4.139 4.340 -0.051 0.000 0.203 17 L C 2.326 179.221 176.870 0.041 0.000 1.074 17 L CA 0.912 55.804 54.840 0.087 0.000 0.749 17 L CB -0.995 41.131 42.059 0.113 0.000 0.907 17 L HN -0.026 nan 8.230 nan 0.000 0.439 18 V N -0.611 119.327 119.914 0.041 0.000 2.287 18 V HA -0.343 3.746 4.120 -0.051 0.000 0.248 18 V C 2.655 178.766 176.094 0.029 0.000 1.053 18 V CA 1.835 64.158 62.300 0.038 0.000 1.027 18 V CB -0.396 31.444 31.823 0.029 0.000 0.646 18 V HN 0.549 nan 8.190 nan 0.000 0.447 19 C N -0.770 118.550 119.300 0.034 0.000 2.491 19 C HA 0.141 4.570 4.460 -0.051 0.000 0.283 19 C C 2.509 177.491 174.990 -0.012 0.000 1.238 19 C CA 1.276 60.322 59.018 0.048 0.000 1.735 19 C CB -1.181 26.646 27.740 0.145 0.000 2.080 19 C HN 0.889 nan 8.230 nan 0.000 0.463 20 G N -0.503 108.243 108.800 -0.091 0.000 4.610 20 G HA2 -0.392 3.537 3.960 -0.051 0.000 0.323 20 G HA3 -0.392 3.537 3.960 -0.051 0.000 0.323 20 G C 0.901 175.728 174.900 -0.123 0.000 1.377 20 G CA 1.123 46.146 45.100 -0.128 0.000 1.023 20 G HN 0.476 nan 8.290 nan 0.000 0.755 21 E N -0.418 119.748 120.200 -0.057 0.000 2.152 21 E HA 0.334 4.654 4.350 -0.051 0.000 0.195 21 E C 2.471 179.053 176.600 -0.030 0.000 0.934 21 E CA 0.731 57.105 56.400 -0.043 0.000 0.869 21 E CB -0.063 29.622 29.700 -0.026 0.000 0.842 21 E HN 0.299 nan 8.360 nan 0.000 0.472 22 R N 0.224 120.720 120.500 -0.007 0.000 2.241 22 R HA 0.095 4.404 4.340 -0.051 0.000 0.224 22 R C 0.033 176.326 176.300 -0.012 0.000 1.101 22 R CA 0.956 57.057 56.100 0.002 0.000 0.995 22 R CB -0.442 29.873 30.300 0.025 0.000 0.870 22 R HN 0.265 nan 8.270 nan 0.000 0.463 23 G N -0.627 108.159 108.800 -0.023 0.000 2.778 23 G HA2 -0.239 3.690 3.960 -0.051 0.000 0.686 23 G HA3 -0.239 3.690 3.960 -0.051 0.000 0.686 23 G C -0.261 174.653 174.900 0.024 0.000 1.309 23 G CA -0.364 44.666 45.100 -0.117 0.000 0.904 23 G HN 0.206 nan 8.290 nan 0.000 0.593 24 F N 3.152 123.137 119.950 0.057 0.000 2.545 24 F HA 0.616 5.123 4.527 -0.032 0.000 0.348 24 F C 1.300 177.171 175.800 0.119 0.000 1.163 24 F CA -1.011 57.044 58.000 0.092 0.000 1.331 24 F CB -0.169 38.889 39.000 0.097 0.000 1.138 24 F HN 0.846 nan 8.300 nan 0.000 0.602 25 F N 0.000 120.075 119.950 0.209 0.000 0.000 25 F HA 0.000 4.487 4.527 -0.067 0.000 0.000 25 F CA 0.000 58.069 58.000 0.114 0.000 0.000 25 F CB 0.000 39.065 39.000 0.108 0.000 0.000 25 F HN 0.000 nan 8.300 nan 0.000 0.000