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_J 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 0.000 175.969 176.117 -0.247 0.000 1.063 2 I CA 0.000 61.105 61.300 -0.324 0.000 1.566 2 I CB 0.000 37.619 38.000 -0.636 0.000 1.214 3 G N 6.120 114.845 108.800 -0.126 0.000 2.432 3 G HA2 0.348 4.308 3.960 -0.000 0.000 0.257 3 G HA3 0.348 4.308 3.960 -0.000 0.000 0.257 3 G C 0.739 175.713 174.900 0.124 0.000 1.238 3 G CA -0.545 44.556 45.100 0.001 0.000 0.838 3 G HN 0.653 nan 8.290 nan 0.000 0.547 4 R N 1.852 122.441 120.500 0.148 0.000 2.103 4 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 4 R C 1.544 177.868 176.300 0.040 0.000 1.142 4 R CA 1.191 57.367 56.100 0.128 0.000 0.960 4 R CB -0.476 29.845 30.300 0.034 0.000 0.858 4 R HN 0.538 nan 8.270 nan 0.000 0.439 5 N N 1.151 119.860 118.700 0.015 0.000 2.467 5 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 5 N C 0.082 175.599 175.510 0.012 0.000 1.106 5 N CA 0.162 53.206 53.050 -0.011 0.000 0.892 5 N CB 0.184 38.668 38.487 -0.005 0.000 0.969 5 N HN 0.400 nan 8.380 nan 0.000 0.454 6 E N 1.359 121.579 120.200 0.034 0.000 2.373 6 E HA 0.132 4.482 4.350 -0.000 0.000 0.267 6 E C -2.375 174.255 176.600 0.051 0.000 1.032 6 E CA -1.890 54.523 56.400 0.022 0.000 0.889 6 E CB 0.757 30.445 29.700 -0.019 0.000 0.984 6 E HN -0.013 nan 8.360 nan 0.000 0.425 7 P HA -0.110 nan 4.420 nan 0.000 0.264 7 P C -0.650 176.689 177.300 0.066 0.000 1.183 7 P CA -0.107 63.021 63.100 0.047 0.000 0.763 7 P CB 0.397 32.112 31.700 0.024 0.000 0.807 8 C N 6.515 125.882 119.300 0.112 0.000 2.637 8 C HA 0.200 4.660 4.460 -0.000 0.000 0.418 8 C C -1.894 173.129 174.990 0.055 0.000 1.319 8 C CA -1.464 57.648 59.018 0.157 0.000 1.949 8 C CB -0.831 27.040 27.740 0.219 0.000 2.639 8 C HN 0.489 nan 8.230 nan 0.000 0.594 9 P HA 0.214 nan 4.420 nan 0.000 0.266 9 P C -0.031 177.201 177.300 -0.112 0.000 1.419 9 P CA 0.365 63.425 63.100 -0.067 0.000 1.112 9 P CB -0.352 31.287 31.700 -0.102 0.000 1.438 10 C N 0.366 119.629 119.300 -0.062 0.000 3.135 10 C HA 0.242 4.702 4.460 -0.000 0.000 0.366 10 C C 1.158 176.147 174.990 -0.001 0.000 1.637 10 C CA -0.335 58.648 59.018 -0.059 0.000 1.081 10 C CB -1.612 26.049 27.740 -0.131 0.000 2.093 10 C HN 0.692 nan 8.230 nan 0.000 0.713 11 G N 0.899 109.701 108.800 0.003 0.000 2.485 11 G HA2 0.008 3.968 3.960 -0.000 0.000 0.315 11 G HA3 0.008 3.968 3.960 -0.000 0.000 0.315 11 G C 1.310 176.229 174.900 0.033 0.000 0.914 11 G CA 1.811 46.921 45.100 0.017 0.000 0.889 11 G HN 2.111 nan 8.290 nan 0.000 0.512 12 S N -1.209 114.522 115.700 0.052 0.000 2.355 12 S HA 0.381 4.851 4.470 -0.000 0.000 0.222 12 S C 2.743 177.376 174.600 0.056 0.000 1.031 12 S CA 2.240 60.480 58.200 0.066 0.000 0.993 12 S CB -0.149 63.111 63.200 0.100 0.000 0.859 12 S HN 2.255 nan 8.310 nan 0.000 0.453 13 G N -0.035 108.800 108.800 0.058 0.000 2.307 13 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.210 13 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.210 13 G C 0.190 175.132 174.900 0.070 0.000 1.005 13 G CA 0.180 45.311 45.100 0.053 0.000 0.634 13 G HN 0.588 nan 8.290 nan 0.000 0.496 14 K N 1.451 121.905 120.400 0.090 0.000 2.295 14 K HA 0.388 4.708 4.320 -0.000 0.000 0.270 14 K C 0.450 177.121 176.600 0.118 0.000 1.011 14 K CA -0.149 56.212 56.287 0.124 0.000 0.953 14 K CB 0.756 33.338 32.500 0.137 0.000 0.956 14 K HN 0.186 nan 8.250 nan 0.000 0.477 15 K N 1.761 122.226 120.400 0.109 0.000 2.436 15 K HA -0.102 4.218 4.320 -0.000 0.000 0.275 15 K C 0.912 177.533 176.600 0.034 0.000 0.999 15 K CA 0.135 56.432 56.287 0.018 0.000 0.980 15 K CB 0.165 32.569 32.500 -0.160 0.000 0.919 15 K HN 0.507 nan 8.250 nan 0.000 0.484 16 Y N 4.072 124.347 120.300 -0.041 0.000 2.219 16 Y HA -0.341 4.209 4.550 -0.000 0.000 0.283 16 Y C 1.744 177.631 175.900 -0.022 0.000 1.191 16 Y CA 2.110 60.206 58.100 -0.007 0.000 1.199 16 Y CB -0.072 38.380 38.460 -0.012 0.000 0.972 16 Y HN 0.579 nan 8.280 nan 0.000 0.527 17 K N -1.563 118.680 120.400 -0.262 0.000 2.432 17 K HA -0.094 4.226 4.320 -0.000 0.000 0.196 17 K C 0.720 177.207 176.600 -0.187 0.000 1.038 17 K CA 1.818 57.901 56.287 -0.338 0.000 0.986 17 K CB -0.537 31.786 32.500 -0.296 0.000 0.782 17 K HN 0.556 nan 8.250 nan 0.000 0.485 18 H N -1.255 117.768 119.070 -0.077 0.000 2.594 18 H HA 0.219 4.775 4.556 0.000 0.000 0.279 18 H C 0.498 175.798 175.328 -0.047 0.000 1.042 18 H CA -0.836 55.182 56.048 -0.050 0.000 1.177 18 H CB 0.645 30.398 29.762 -0.015 0.000 1.524 18 H HN 0.265 nan 8.280 nan 0.000 0.537 19 C N -1.210 118.108 119.300 0.029 0.000 3.365 19 C HA 0.103 4.563 4.460 -0.000 0.000 0.091 19 C C 1.196 176.138 174.990 -0.081 0.000 2.568 19 C CA -0.104 58.936 59.018 0.036 0.000 1.072 19 C CB -0.056 27.793 27.740 0.182 0.000 1.971 19 C HN 0.474 nan 8.230 nan 0.000 0.550 20 H N 0.035 119.064 119.070 -0.068 0.000 2.547 20 H HA 0.270 4.826 4.556 -0.000 0.000 0.274 20 H C 1.277 176.411 175.328 -0.323 0.000 1.024 20 H CA 0.988 56.997 56.048 -0.064 0.000 1.155 20 H CB -0.173 29.663 29.762 0.124 0.000 1.344 20 H HN 0.593 nan 8.280 nan 0.000 0.598 21 G N -1.230 107.171 108.800 -0.666 0.000 3.528 21 G HA2 0.218 4.178 3.960 -0.000 0.000 0.266 21 G HA3 0.218 4.178 3.960 -0.000 0.000 0.266 21 G C 0.654 175.298 174.900 -0.428 0.000 1.004 21 G CA 0.299 44.810 45.100 -0.982 0.000 0.853 21 G HN 0.500 nan 8.290 nan 0.000 0.501 22 S N 0.535 116.078 115.700 -0.262 0.000 2.562 22 S HA 0.514 4.984 4.470 -0.000 0.000 0.281 22 S C 1.099 175.640 174.600 -0.098 0.000 1.333 22 S CA -0.060 58.059 58.200 -0.135 0.000 1.052 22 S CB 0.528 63.676 63.200 -0.086 0.000 0.884 22 S HN 0.097 nan 8.310 nan 0.000 0.506 23 R N 1.468 121.931 120.500 -0.062 0.000 2.577 23 R HA 0.265 4.605 4.340 -0.000 0.000 0.344 23 R C 0.325 176.608 176.300 -0.029 0.000 1.037 23 R CA -0.075 56.001 56.100 -0.041 0.000 1.102 23 R CB -0.935 29.347 30.300 -0.030 0.000 1.313 23 R HN 0.656 nan 8.270 nan 0.000 0.561 24 V N 1.510 121.406 119.914 -0.030 0.000 2.416 24 V HA 0.347 4.467 4.120 -0.000 0.000 0.267 24 V C 1.112 177.192 176.094 -0.024 0.000 1.007 24 V CA 0.011 62.297 62.300 -0.023 0.000 1.102 24 V CB -0.622 31.187 31.823 -0.024 0.000 1.035 24 V HN 0.264 nan 8.190 nan 0.000 0.473 25 A N 0.000 122.809 122.820 -0.018 0.000 2.254 25 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 25 A CA 0.000 52.027 52.037 -0.016 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