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 1nc8_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQQRKVIRCW NCGKEGHSAR QCRAPRRQG 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 A HA 0.000 4.323 4.320 0.005 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 Q N -0.076 119.727 119.800 0.004 0.000 2.331 2 Q HA -0.011 4.332 4.340 0.004 0.000 0.203 2 Q C -0.546 175.457 176.000 0.005 0.000 0.944 2 Q CA 0.118 55.923 55.803 0.004 0.000 0.892 2 Q CB 0.276 29.015 28.738 0.003 0.000 0.983 2 Q HN 0.162 8.434 8.270 0.004 0.000 0.482 3 Q N -0.029 119.774 119.800 0.005 0.000 2.420 3 Q HA -0.218 4.126 4.340 0.007 0.000 0.367 3 Q C -1.299 174.704 176.000 0.005 0.000 1.369 3 Q CA 0.120 55.926 55.803 0.006 0.000 1.080 3 Q CB -0.182 28.560 28.738 0.008 0.000 1.223 3 Q HN 0.008 8.248 8.270 0.005 0.033 0.315 4 R N 1.484 121.987 120.500 0.004 0.000 2.471 4 R HA 0.094 4.436 4.340 0.002 0.000 0.292 4 R C -0.596 175.705 176.300 0.001 0.000 1.192 4 R CA -0.572 55.529 56.100 0.002 0.000 1.257 4 R CB -0.651 29.650 30.300 0.002 0.000 1.130 4 R HN 0.012 8.284 8.270 0.004 0.000 0.558 5 K N 3.431 123.831 120.400 0.000 0.000 2.675 5 K HA 0.140 4.459 4.320 -0.002 0.000 0.224 5 K C -0.858 175.737 176.600 -0.009 0.000 1.003 5 K CA -0.805 55.481 56.287 -0.002 0.000 1.034 5 K CB 0.782 33.283 32.500 0.002 0.000 1.218 5 K HN -0.114 8.137 8.250 0.001 0.000 0.507 6 V N 4.667 124.574 119.914 -0.012 0.000 2.583 6 V HA -0.236 3.869 4.120 -0.025 0.000 0.302 6 V C -0.574 175.501 176.094 -0.032 0.000 1.033 6 V CA 0.762 63.048 62.300 -0.022 0.000 1.194 6 V CB 0.220 32.032 31.823 -0.018 0.000 0.879 6 V HN 0.114 8.299 8.190 -0.008 0.000 0.482 7 I N 7.843 128.378 120.570 -0.058 0.000 2.569 7 I HA 0.169 4.314 4.170 -0.042 0.000 0.290 7 I C -2.244 173.792 176.117 -0.136 0.000 1.088 7 I CA -1.443 59.815 61.300 -0.070 0.000 1.047 7 I CB 2.913 40.879 38.000 -0.057 0.000 1.237 7 I HN 0.080 8.249 8.210 -0.070 0.000 0.421 8 R N 9.886 130.325 120.500 -0.103 0.000 2.429 8 R HA 0.052 4.433 4.340 -0.187 -0.153 0.302 8 R C -0.453 175.740 176.300 -0.179 0.000 1.268 8 R CA -0.331 55.686 56.100 -0.138 0.000 1.090 8 R CB -1.725 28.541 30.300 -0.056 0.000 1.102 8 R HN 0.256 8.493 8.270 -0.055 0.000 0.522 9 C N 5.994 125.051 119.300 -0.404 0.000 2.334 9 C HA -0.142 4.093 4.460 -0.375 0.000 0.395 9 C C 0.945 175.781 174.990 -0.257 0.000 1.507 9 C CA -1.484 57.265 59.018 -0.449 0.000 1.494 9 C CB -0.130 27.130 27.740 -0.799 0.000 2.509 9 C HN 0.266 8.137 8.230 -0.599 0.000 0.599 10 W N 4.675 125.957 121.300 -0.029 0.000 2.519 10 W HA -0.290 4.362 4.660 -0.014 0.000 0.266 10 W C -0.259 176.272 176.519 0.021 0.000 1.253 10 W CA 1.292 58.633 57.345 -0.005 0.000 1.274 10 W CB -0.901 28.557 29.460 -0.003 0.000 1.114 10 W HN 0.097 8.073 8.180 -0.340 0.000 0.596 11 N N 0.289 118.447 118.700 -0.904 0.000 2.020 11 N HA -0.385 3.822 4.740 -0.888 0.000 0.199 11 N C 1.228 176.693 175.510 -0.076 0.000 1.059 11 N CA 3.267 55.871 53.050 -0.743 0.000 0.877 11 N CB -0.075 37.920 38.487 -0.820 0.000 1.078 11 N HN -0.509 6.825 8.380 -1.694 0.030 0.452 12 C N -5.371 113.888 119.300 -0.068 0.000 2.609 12 C HA 0.188 4.671 4.460 0.038 0.000 0.305 12 C C 0.914 175.924 174.990 0.033 0.000 1.319 12 C CA -1.179 57.848 59.018 0.016 0.000 1.793 12 C CB 2.040 29.788 27.740 0.012 0.000 2.260 12 C HN -0.470 7.700 8.230 -0.101 0.000 0.535 13 G N 1.546 110.350 108.800 0.007 0.000 2.151 13 G HA2 -0.246 3.803 3.960 0.010 0.000 0.140 13 G HA3 -0.246 3.730 3.960 0.027 0.000 0.140 13 G C -1.185 173.701 174.900 -0.023 0.000 1.020 13 G CA -0.284 44.820 45.100 0.006 0.000 0.688 13 G HN -0.389 7.884 8.290 -0.029 0.000 0.500 14 K N -0.389 119.989 120.400 -0.037 0.000 2.095 14 K HA 0.183 4.496 4.320 -0.011 0.000 0.252 14 K C -1.829 174.654 176.600 -0.195 0.000 0.977 14 K CA -1.270 54.998 56.287 -0.031 0.000 0.900 14 K CB 2.247 34.839 32.500 0.153 0.000 1.060 14 K HN -0.778 7.460 8.250 -0.021 0.000 0.449 15 E N -0.197 119.930 120.200 -0.123 0.000 2.183 15 E HA 0.129 4.544 4.350 -0.238 -0.208 0.271 15 E C 0.360 176.896 176.600 -0.107 0.000 0.919 15 E CA -0.846 55.461 56.400 -0.155 0.000 0.781 15 E CB 1.635 31.290 29.700 -0.076 0.000 1.140 15 E HN 0.162 8.492 8.360 -0.049 0.000 0.402 16 G N 7.427 116.146 108.800 -0.134 0.000 2.273 16 G HA2 -0.146 3.802 3.960 -0.021 0.000 0.162 16 G HA3 -0.146 3.829 3.960 0.026 0.000 0.162 16 G C -1.477 173.443 174.900 0.033 0.000 1.006 16 G CA 0.028 45.114 45.100 -0.023 0.000 0.704 16 G HN 0.295 8.465 8.290 -0.200 0.000 0.487 17 H N -2.034 117.005 119.070 -0.051 0.000 3.085 17 H HA 0.276 4.803 4.556 -0.049 0.000 0.356 17 H C -2.566 172.709 175.328 -0.087 0.000 1.178 17 H CA -1.913 54.097 56.048 -0.064 0.000 1.214 17 H CB 2.210 31.927 29.762 -0.075 0.000 1.881 17 H HN -0.579 7.436 8.280 -0.441 0.000 0.538 18 S N 0.800 116.519 115.700 0.032 0.000 2.624 18 S HA 0.075 4.487 4.470 -0.097 0.000 0.263 18 S C 1.205 175.791 174.600 -0.024 0.000 1.287 18 S CA -1.214 56.969 58.200 -0.028 0.000 0.990 18 S CB 2.321 65.532 63.200 0.018 0.000 0.950 18 S HN 0.142 8.496 8.310 0.073 0.000 0.561 19 A N 1.359 124.094 122.820 -0.143 0.000 1.884 19 A HA -0.353 3.615 4.320 -0.757 -0.103 0.219 19 A C 2.482 179.988 177.584 -0.130 0.000 1.197 19 A CA 3.394 55.214 52.037 -0.363 0.000 0.637 19 A CB -0.372 18.609 19.000 -0.031 0.000 0.827 19 A HN 0.600 8.708 8.150 -0.070 0.000 0.450 20 R N -3.193 117.311 120.500 0.007 0.000 2.139 20 R HA -0.305 4.150 4.340 0.029 -0.097 0.243 20 R C 2.662 178.950 176.300 -0.020 0.000 1.145 20 R CA 2.619 58.729 56.100 0.016 0.000 0.976 20 R CB -0.518 29.807 30.300 0.042 0.000 0.866 20 R HN 0.184 8.486 8.270 0.054 0.000 0.449 21 Q N -1.922 117.872 119.800 -0.010 0.000 2.331 21 Q HA 0.005 4.313 4.340 -0.052 0.000 0.203 21 Q C -0.050 175.849 176.000 -0.169 0.000 0.944 21 Q CA 1.480 57.258 55.803 -0.042 0.000 0.892 21 Q CB 1.140 29.896 28.738 0.031 0.000 0.983 21 Q HN -0.459 7.683 8.270 0.018 0.139 0.482 22 C N 2.428 121.644 119.300 -0.140 0.000 2.573 22 C HA -0.152 3.816 4.460 -0.820 0.000 0.369 22 C C -0.234 174.606 174.990 -0.249 0.000 1.205 22 C CA 1.374 60.181 59.018 -0.352 0.000 1.535 22 C CB -1.930 25.749 27.740 -0.101 0.000 2.159 22 C HN -0.113 7.946 8.230 -0.023 0.157 0.558 23 R N 6.626 126.984 120.500 -0.237 0.000 2.363 23 R HA -0.067 4.348 4.340 -0.109 -0.140 0.236 23 R C 0.247 176.478 176.300 -0.116 0.000 0.966 23 R CA 1.124 57.140 56.100 -0.140 0.000 1.100 23 R CB -0.241 29.987 30.300 -0.120 0.000 1.125 23 R HN -0.179 7.907 8.270 -0.306 0.000 0.514 24 A N 0.841 123.581 122.820 -0.134 0.000 1.823 24 A HA 0.072 4.349 4.320 -0.071 0.000 0.214 24 A C -2.144 175.412 177.584 -0.047 0.000 1.225 24 A CA 1.579 53.567 52.037 -0.083 0.000 0.604 24 A CB -1.837 17.115 19.000 -0.080 0.000 0.878 24 A HN 0.231 8.171 8.150 -0.181 0.101 0.450 25 P HA 0.043 4.480 4.420 0.029 0.000 0.278 25 P C -0.953 176.365 177.300 0.029 0.000 1.238 25 P CA -0.519 62.593 63.100 0.018 0.000 0.794 25 P CB 0.272 32.014 31.700 0.069 0.000 0.955 26 R N 1.789 122.323 120.500 0.057 0.000 2.296 26 R HA 0.083 4.448 4.340 0.041 0.000 0.327 26 R C -0.037 176.331 176.300 0.112 0.000 1.137 26 R CA -0.794 55.342 56.100 0.061 0.000 1.020 26 R CB -1.537 28.789 30.300 0.043 0.000 1.110 26 R HN 0.130 8.435 8.270 0.059 0.000 0.499 27 R N 4.655 125.250 120.500 0.158 0.000 3.025 27 R HA -0.057 4.378 4.340 0.158 0.000 0.235 27 R C -1.563 174.933 176.300 0.328 0.000 1.493 27 R CA 0.653 56.897 56.100 0.240 0.000 0.923 27 R CB 0.531 31.032 30.300 0.333 0.000 1.467 27 R HN -0.043 8.301 8.270 0.122 0.000 0.395 28 Q N -1.128 118.792 119.800 0.200 0.000 2.460 28 Q HA -0.249 4.170 4.340 0.131 0.000 0.311 28 Q C -1.846 174.247 176.000 0.154 0.000 1.396 28 Q CA 0.932 56.855 55.803 0.199 0.000 0.838 28 Q CB -1.027 27.886 28.738 0.292 0.000 1.140 28 Q HN 0.523 8.876 8.270 0.137 0.000 0.415 29 G N 0.000 108.833 108.800 0.054 0.000 0.000 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 4.043 3.960 -0.135 -0.164 0.000 29 G CA 0.000 45.072 45.100 -0.047 0.000 0.000 29 G HN 0.000 8.325 8.290 0.058 0.000 0.000