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 1ozb_1_I DATA FIRST_RESID 2 DATA SEQUENCE IGRNEPCPCG SGKKYKHCHG SRVA 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.009 176.117 -0.181 0.000 1.063 2 I CA 0.000 61.161 61.300 -0.231 0.000 1.566 2 I CB 0.000 37.723 38.000 -0.461 0.000 1.214 3 G N 5.599 114.346 108.800 -0.087 0.000 2.554 3 G HA2 0.119 4.079 3.960 -0.000 0.000 0.238 3 G HA3 0.119 4.079 3.960 -0.000 0.000 0.238 3 G C 0.790 175.736 174.900 0.075 0.000 1.259 3 G CA -0.390 44.706 45.100 -0.006 0.000 0.843 3 G HN 0.736 nan 8.290 nan 0.000 0.582 4 R N 1.273 121.839 120.500 0.110 0.000 2.152 4 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 4 R C 1.516 177.848 176.300 0.053 0.000 1.117 4 R CA 0.798 56.977 56.100 0.131 0.000 0.981 4 R CB -0.304 30.017 30.300 0.035 0.000 0.870 4 R HN 0.494 nan 8.270 nan 0.000 0.451 5 N N 0.878 119.595 118.700 0.029 0.000 2.424 5 N HA -0.013 4.727 4.740 -0.000 0.000 0.178 5 N C 0.111 175.638 175.510 0.029 0.000 1.060 5 N CA 0.200 53.257 53.050 0.011 0.000 0.901 5 N CB 0.272 38.765 38.487 0.011 0.000 0.979 5 N HN 0.338 nan 8.380 nan 0.000 0.451 6 E N 1.267 121.486 120.200 0.032 0.000 2.438 6 E HA 0.030 4.380 4.350 -0.000 0.000 0.261 6 E C -2.315 174.311 176.600 0.044 0.000 1.103 6 E CA -1.097 55.311 56.400 0.014 0.000 0.959 6 E CB -0.015 29.662 29.700 -0.038 0.000 0.958 6 E HN 0.069 nan 8.360 nan 0.000 0.447 7 P HA 0.005 nan 4.420 nan 0.000 0.276 7 P C -0.394 176.939 177.300 0.055 0.000 1.243 7 P CA -0.267 62.859 63.100 0.043 0.000 0.768 7 P CB 0.383 32.096 31.700 0.022 0.000 0.856 8 C N 7.536 126.900 119.300 0.108 0.000 2.590 8 C HA 0.076 4.536 4.460 -0.000 0.000 0.411 8 C C -1.333 173.686 174.990 0.048 0.000 1.420 8 C CA -1.225 57.883 59.018 0.149 0.000 1.643 8 C CB -0.933 26.930 27.740 0.205 0.000 2.528 8 C HN 0.506 nan 8.230 nan 0.000 0.606 9 P HA 0.132 nan 4.420 nan 0.000 0.238 9 P C 0.314 177.554 177.300 -0.099 0.000 1.729 9 P CA 0.456 63.520 63.100 -0.060 0.000 1.055 9 P CB -0.694 30.951 31.700 -0.091 0.000 1.980 10 C N -1.432 117.832 119.300 -0.060 0.000 4.029 10 C HA 0.459 4.919 4.460 -0.000 0.000 0.358 10 C C 1.275 176.265 174.990 -0.001 0.000 2.954 10 C CA 0.165 59.144 59.018 -0.064 0.000 1.572 10 C CB -1.188 26.465 27.740 -0.145 0.000 2.866 10 C HN 0.488 nan 8.230 nan 0.000 0.327 11 G N 1.296 110.100 108.800 0.006 0.000 2.361 11 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.294 11 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.294 11 G C 1.137 176.057 174.900 0.034 0.000 1.004 11 G CA 1.260 46.371 45.100 0.018 0.000 0.870 11 G HN 1.788 nan 8.290 nan 0.000 0.510 12 S N -1.130 114.602 115.700 0.053 0.000 2.470 12 S HA 0.458 4.928 4.470 -0.000 0.000 0.225 12 S C 2.776 177.410 174.600 0.056 0.000 1.006 12 S CA 1.690 59.928 58.200 0.064 0.000 0.934 12 S CB -0.120 63.137 63.200 0.095 0.000 0.778 12 S HN 2.342 nan 8.310 nan 0.000 0.517 13 G N 0.507 109.340 108.800 0.055 0.000 2.225 13 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 13 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 13 G C 0.292 175.233 174.900 0.068 0.000 0.988 13 G CA 0.439 45.569 45.100 0.051 0.000 0.625 13 G HN 0.491 nan 8.290 nan 0.000 0.527 14 K N 0.915 121.366 120.400 0.085 0.000 2.219 14 K HA 0.348 4.668 4.320 -0.000 0.000 0.258 14 K C 0.690 177.361 176.600 0.119 0.000 1.008 14 K CA -0.086 56.269 56.287 0.113 0.000 0.928 14 K CB 0.698 33.270 32.500 0.121 0.000 0.983 14 K HN 0.314 nan 8.250 nan 0.000 0.484 15 K N 0.987 121.468 120.400 0.135 0.000 2.154 15 K HA 0.012 4.332 4.320 -0.000 0.000 0.264 15 K C 1.051 177.696 176.600 0.076 0.000 1.008 15 K CA -0.263 56.070 56.287 0.077 0.000 0.937 15 K CB 0.340 32.837 32.500 -0.005 0.000 1.002 15 K HN 0.403 nan 8.250 nan 0.000 0.469 16 Y N 3.414 123.693 120.300 -0.034 0.000 2.096 16 Y HA -0.346 4.204 4.550 -0.000 0.000 0.278 16 Y C 1.798 177.673 175.900 -0.042 0.000 1.192 16 Y CA 2.182 60.272 58.100 -0.017 0.000 1.143 16 Y CB -0.102 38.343 38.460 -0.024 0.000 0.963 16 Y HN 0.584 nan 8.280 nan 0.000 0.505 17 K N -1.594 118.658 120.400 -0.246 0.000 2.439 17 K HA -0.111 4.209 4.320 -0.000 0.000 0.197 17 K C 0.635 177.062 176.600 -0.288 0.000 1.041 17 K CA 1.975 58.039 56.287 -0.372 0.000 0.970 17 K CB -0.531 31.747 32.500 -0.371 0.000 0.773 17 K HN 0.551 nan 8.250 nan 0.000 0.479 18 H N -1.289 117.747 119.070 -0.058 0.000 2.674 18 H HA 0.244 4.800 4.556 -0.000 0.000 0.274 18 H C 0.271 175.577 175.328 -0.037 0.000 1.121 18 H CA -0.898 55.125 56.048 -0.041 0.000 1.132 18 H CB 0.685 30.441 29.762 -0.011 0.000 1.606 18 H HN 0.283 nan 8.280 nan 0.000 0.558 19 C N -1.351 117.970 119.300 0.034 0.000 3.556 19 C HA 0.108 4.568 4.460 -0.000 0.000 0.089 19 C C 1.581 176.533 174.990 -0.063 0.000 2.529 19 C CA -0.098 58.939 59.018 0.032 0.000 1.460 19 C CB -0.006 27.823 27.740 0.148 0.000 2.626 19 C HN 0.495 nan 8.230 nan 0.000 0.451 20 H N 0.141 119.180 119.070 -0.052 0.000 2.545 20 H HA 0.140 4.696 4.556 -0.000 0.000 0.282 20 H C 1.736 176.912 175.328 -0.253 0.000 1.020 20 H CA 1.513 57.524 56.048 -0.061 0.000 1.243 20 H CB -0.149 29.657 29.762 0.073 0.000 1.377 20 H HN 0.628 nan 8.280 nan 0.000 0.581 21 G N -0.940 107.549 108.800 -0.518 0.000 3.126 21 G HA2 0.169 4.129 3.960 -0.000 0.000 0.224 21 G HA3 0.169 4.129 3.960 -0.000 0.000 0.224 21 G C 0.869 175.494 174.900 -0.458 0.000 1.142 21 G CA 0.373 44.894 45.100 -0.964 0.000 0.759 21 G HN 0.571 nan 8.290 nan 0.000 0.550 22 S N 0.295 115.836 115.700 -0.265 0.000 2.560 22 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 22 S C 1.249 175.781 174.600 -0.115 0.000 1.350 22 S CA 0.196 58.310 58.200 -0.143 0.000 1.024 22 S CB 0.406 63.559 63.200 -0.078 0.000 0.864 22 S HN 0.179 nan 8.310 nan 0.000 0.536 23 R N 0.466 120.924 120.500 -0.071 0.000 2.549 23 R HA 0.320 4.660 4.340 -0.000 0.000 0.361 23 R C 0.614 176.896 176.300 -0.031 0.000 0.969 23 R CA 0.281 56.352 56.100 -0.049 0.000 1.158 23 R CB -1.209 29.067 30.300 -0.041 0.000 1.456 23 R HN 0.687 nan 8.270 nan 0.000 0.540 24 V N 1.363 121.260 119.914 -0.027 0.000 3.209 24 V HA 0.426 4.546 4.120 -0.000 0.000 0.305 24 V C 0.606 176.688 176.094 -0.020 0.000 1.127 24 V CA 0.741 63.030 62.300 -0.018 0.000 1.235 24 V CB 0.254 32.067 31.823 -0.016 0.000 0.987 24 V HN 0.311 nan 8.190 nan 0.000 0.499 25 A N 0.000 122.811 122.820 -0.015 0.000 2.254 25 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 25 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 25 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 25 A HN 0.000 nan 8.150 nan 0.000 0.486