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 3a0h_1_I DATA FIRST_RESID 1 DATA SEQUENCE METLKITVYI VVTFFVLLFV FGFLSGDPAR NPKRK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 E N 1.869 122.063 120.200 -0.010 0.000 2.352 2 E HA -0.126 4.224 4.350 -0.000 0.000 0.203 2 E C 1.180 177.772 176.600 -0.013 0.000 1.024 2 E CA 2.525 58.922 56.400 -0.006 0.000 0.842 2 E CB -0.043 29.663 29.700 0.009 0.000 0.753 2 E HN 0.654 nan 8.360 nan 0.000 0.508 3 T N 0.292 114.837 114.554 -0.016 0.000 2.622 3 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 3 T C 1.578 176.252 174.700 -0.044 0.000 1.047 3 T CA 1.269 63.358 62.100 -0.018 0.000 1.159 3 T CB -0.421 68.438 68.868 -0.015 0.000 0.863 3 T HN 0.135 nan 8.240 nan 0.000 0.422 4 L N 1.699 122.886 121.223 -0.060 0.000 1.997 4 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 4 L C 2.454 179.223 176.870 -0.169 0.000 1.074 4 L CA 1.973 56.755 54.840 -0.095 0.000 0.763 4 L CB -0.720 41.286 42.059 -0.088 0.000 0.890 4 L HN 0.209 nan 8.230 nan 0.000 0.434 5 K N -0.379 119.914 120.400 -0.179 0.000 2.117 5 K HA -0.267 4.053 4.320 -0.000 0.000 0.215 5 K C 1.910 178.173 176.600 -0.561 0.000 1.053 5 K CA 2.736 58.830 56.287 -0.323 0.000 0.935 5 K CB -0.379 32.049 32.500 -0.121 0.000 0.719 5 K HN 0.627 nan 8.250 nan 0.000 0.460 6 I N -1.032 119.420 120.570 -0.198 0.000 2.400 6 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 6 I C 2.305 178.393 176.117 -0.048 0.000 1.109 6 I CA 1.174 62.459 61.300 -0.025 0.000 1.425 6 I CB -1.337 36.733 38.000 0.117 0.000 1.094 6 I HN 0.132 nan 8.210 nan 0.000 0.425 7 T N 1.421 115.935 114.554 -0.066 0.000 2.721 7 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 7 T C 1.825 176.492 174.700 -0.056 0.000 1.038 7 T CA 2.007 64.085 62.100 -0.037 0.000 1.145 7 T CB -1.446 67.394 68.868 -0.046 0.000 0.858 7 T HN 0.398 nan 8.240 nan 0.000 0.459 8 V N -0.889 118.927 119.914 -0.163 0.000 2.255 8 V HA -0.041 4.079 4.120 -0.000 0.000 0.243 8 V C 2.355 178.412 176.094 -0.063 0.000 1.038 8 V CA 1.052 63.252 62.300 -0.167 0.000 1.008 8 V CB -1.761 29.898 31.823 -0.273 0.000 0.645 8 V HN 0.454 nan 8.190 nan 0.000 0.449 9 Y N 1.432 121.738 120.300 0.010 0.000 2.003 9 Y HA -0.325 4.225 4.550 -0.000 0.000 0.261 9 Y C 2.769 178.706 175.900 0.061 0.000 1.211 9 Y CA 2.074 60.190 58.100 0.026 0.000 1.098 9 Y CB -0.620 37.856 38.460 0.027 0.000 0.925 9 Y HN 0.221 nan 8.280 nan 0.000 0.498 10 I N -0.508 120.218 120.570 0.260 0.000 2.151 10 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 10 I C 2.230 178.511 176.117 0.273 0.000 1.080 10 I CA 1.486 62.926 61.300 0.233 0.000 1.339 10 I CB -1.989 36.126 38.000 0.191 0.000 1.039 10 I HN 0.142 nan 8.210 nan 0.000 0.409 11 V N 0.610 120.633 119.914 0.182 0.000 2.490 11 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 11 V C 2.706 178.871 176.094 0.119 0.000 1.061 11 V CA 1.360 63.745 62.300 0.141 0.000 1.064 11 V CB -0.563 31.247 31.823 -0.021 0.000 0.670 11 V HN 0.313 nan 8.190 nan 0.000 0.461 12 V N -0.272 119.703 119.914 0.102 0.000 2.379 12 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 12 V C 2.516 178.734 176.094 0.207 0.000 1.035 12 V CA 2.530 64.876 62.300 0.076 0.000 1.035 12 V CB 0.002 31.875 31.823 0.083 0.000 0.673 12 V HN 0.671 nan 8.190 nan 0.000 0.457 13 T N 0.882 115.576 114.554 0.234 0.000 2.643 13 T HA -0.210 4.140 4.350 -0.000 0.000 0.264 13 T C 1.678 176.561 174.700 0.306 0.000 1.045 13 T CA 1.960 64.185 62.100 0.208 0.000 1.155 13 T CB -0.592 68.374 68.868 0.163 0.000 0.863 13 T HN 0.448 nan 8.240 nan 0.000 0.420 14 F N 2.205 122.250 119.950 0.158 0.000 2.050 14 F HA -0.266 4.261 4.527 -0.000 0.000 0.294 14 F C 1.783 177.648 175.800 0.108 0.000 1.113 14 F CA 1.200 59.270 58.000 0.118 0.000 1.225 14 F CB -1.268 37.830 39.000 0.162 0.000 0.953 14 F HN 0.117 nan 8.300 nan 0.000 0.501 15 F N 0.276 120.468 119.950 0.403 0.000 2.095 15 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 15 F C 2.520 178.433 175.800 0.188 0.000 1.104 15 F CA 1.812 59.940 58.000 0.214 0.000 1.232 15 F CB -1.458 37.534 39.000 -0.013 0.000 0.987 15 F HN -0.136 nan 8.300 nan 0.000 0.475 16 V N 0.492 120.605 119.914 0.332 0.000 2.332 16 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 16 V C 2.426 178.633 176.094 0.188 0.000 1.055 16 V CA 1.646 64.083 62.300 0.228 0.000 1.038 16 V CB -0.834 31.073 31.823 0.139 0.000 0.651 16 V HN 0.337 nan 8.190 nan 0.000 0.450 17 L N -0.879 120.390 121.223 0.077 0.000 2.093 17 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 17 L C 2.424 179.212 176.870 -0.136 0.000 1.085 17 L CA 1.478 56.206 54.840 -0.186 0.000 0.755 17 L CB -0.521 41.383 42.059 -0.259 0.000 0.904 17 L HN 0.333 nan 8.230 nan 0.000 0.435 18 L N -0.922 120.357 121.223 0.093 0.000 2.201 18 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 18 L C 2.529 179.492 176.870 0.156 0.000 1.105 18 L CA 0.867 55.788 54.840 0.135 0.000 0.775 18 L CB -0.128 42.045 42.059 0.191 0.000 0.913 18 L HN 0.154 nan 8.230 nan 0.000 0.440 19 F N 0.214 120.182 119.950 0.030 0.000 2.031 19 F HA -0.212 4.315 4.527 -0.000 0.000 0.295 19 F C 2.189 178.004 175.800 0.024 0.000 1.133 19 F CA 2.334 60.335 58.000 0.003 0.000 1.188 19 F CB -0.882 38.132 39.000 0.023 0.000 0.974 19 F HN -0.098 nan 8.300 nan 0.000 0.473 20 V N -0.224 119.602 119.914 -0.147 0.000 2.255 20 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 20 V C 2.419 178.516 176.094 0.005 0.000 1.051 20 V CA 1.907 64.073 62.300 -0.222 0.000 1.018 20 V CB -1.501 30.263 31.823 -0.099 0.000 0.641 20 V HN 0.288 nan 8.190 nan 0.000 0.445 21 F N 2.122 122.044 119.950 -0.047 0.000 2.449 21 F HA 0.054 4.580 4.527 -0.000 0.000 0.299 21 F C 2.226 178.002 175.800 -0.040 0.000 1.092 21 F CA 0.797 58.776 58.000 -0.034 0.000 1.446 21 F CB -1.437 37.547 39.000 -0.026 0.000 1.084 21 F HN 0.250 nan 8.300 nan 0.000 0.567 22 G N -1.753 107.111 108.800 0.106 0.000 2.441 22 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.212 22 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.212 22 G C 1.756 176.694 174.900 0.064 0.000 1.164 22 G CA -0.025 45.090 45.100 0.026 0.000 0.811 22 G HN 0.351 nan 8.290 nan 0.000 0.535 23 F N 0.229 120.084 119.950 -0.158 0.000 2.416 23 F HA 0.252 4.779 4.527 -0.000 0.000 0.296 23 F C 2.455 178.196 175.800 -0.097 0.000 1.099 23 F CA -0.276 57.623 58.000 -0.169 0.000 1.427 23 F CB 0.227 39.024 39.000 -0.337 0.000 1.079 23 F HN 0.012 nan 8.300 nan 0.000 0.536 24 L N -0.083 121.222 121.223 0.137 0.000 2.012 24 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 24 L C 2.373 179.278 176.870 0.058 0.000 1.073 24 L CA 1.685 56.584 54.840 0.097 0.000 0.748 24 L CB -0.754 41.411 42.059 0.177 0.000 0.891 24 L HN 0.123 nan 8.230 nan 0.000 0.431 25 S N 0.402 116.136 115.700 0.057 0.000 2.977 25 S HA 0.058 4.528 4.470 -0.000 0.000 0.241 25 S C 0.984 175.600 174.600 0.027 0.000 0.994 25 S CA 0.161 58.373 58.200 0.019 0.000 1.054 25 S CB -1.637 61.566 63.200 0.005 0.000 0.818 25 S HN 0.569 nan 8.310 nan 0.000 0.534 26 G N 0.936 109.753 108.800 0.028 0.000 3.176 26 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.405 26 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.405 26 G C -0.330 174.586 174.900 0.027 0.000 0.496 26 G CA -0.014 45.089 45.100 0.005 0.000 1.094 26 G HN 0.542 nan 8.290 nan 0.000 0.527 27 D N 2.756 123.169 120.400 0.021 0.000 2.358 27 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 27 D C -0.720 175.589 176.300 0.015 0.000 1.123 27 D CA -0.499 53.533 54.000 0.053 0.000 0.833 27 D CB 0.323 41.208 40.800 0.143 0.000 0.946 27 D HN 0.364 nan 8.370 nan 0.000 0.505 28 P HA -0.041 nan 4.420 nan 0.000 0.225 28 P C -0.091 177.211 177.300 0.003 0.000 1.148 28 P CA 0.731 63.824 63.100 -0.012 0.000 0.779 28 P CB 0.322 32.010 31.700 -0.019 0.000 0.780 29 A N -0.583 122.244 122.820 0.011 0.000 2.281 29 A HA 0.689 5.008 4.320 -0.000 0.000 0.329 29 A C 0.143 177.743 177.584 0.028 0.000 1.122 29 A CA -0.407 51.639 52.037 0.015 0.000 0.850 29 A CB 0.742 19.749 19.000 0.011 0.000 1.207 29 A HN -0.031 nan 8.150 nan 0.000 0.495 30 R N 0.057 120.572 120.500 0.026 0.000 3.107 30 R HA -0.100 4.240 4.340 -0.000 0.000 0.269 30 R C -0.542 175.779 176.300 0.036 0.000 1.085 30 R CA 0.945 57.065 56.100 0.034 0.000 0.713 30 R CB -2.706 27.623 30.300 0.049 0.000 1.328 30 R HN 1.201 nan 8.270 nan 0.000 0.389 31 N N -0.764 117.952 118.700 0.026 0.000 3.449 31 N HA 0.438 5.178 4.740 -0.000 0.000 0.312 31 N C -2.948 172.573 175.510 0.018 0.000 1.582 31 N CA -1.193 51.872 53.050 0.025 0.000 0.850 31 N CB 0.607 39.109 38.487 0.024 0.000 1.822 31 N HN -0.123 nan 8.380 nan 0.000 0.577 32 P HA 0.236 nan 4.420 nan 0.000 0.275 32 P C -0.356 176.950 177.300 0.009 0.000 1.276 32 P CA 0.278 63.385 63.100 0.012 0.000 0.782 32 P CB 0.435 32.142 31.700 0.012 0.000 0.851 33 K N 3.804 124.209 120.400 0.008 0.000 3.294 33 K HA -0.131 4.189 4.320 -0.000 0.000 0.277 33 K C 0.876 177.479 176.600 0.005 0.000 1.235 33 K CA 0.518 56.809 56.287 0.006 0.000 0.818 33 K CB -0.980 31.523 32.500 0.005 0.000 1.371 33 K HN 0.838 nan 8.250 nan 0.000 0.520 34 R N -0.819 119.685 120.500 0.007 0.000 3.422 34 R HA -0.274 4.066 4.340 -0.000 0.000 0.223 34 R C 0.178 176.480 176.300 0.004 0.000 0.969 34 R CA 2.107 58.211 56.100 0.007 0.000 0.651 34 R CB -1.499 28.804 30.300 0.006 0.000 1.123 34 R HN 0.456 nan 8.270 nan 0.000 0.516 35 K N 0.000 120.402 120.400 0.004 0.000 0.000 35 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 35 K CA 0.000 56.288 56.287 0.001 0.000 0.000 35 K CB 0.000 32.501 32.500 0.001 0.000 0.000 35 K HN 0.000 nan 8.250 nan 0.000 0.000