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 1b9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE CAVELRSPGI SRFRRKIAKR SIKTLEHKRE NAKE 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 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 1 C C 0.000 174.988 174.990 -0.003 0.000 1.270 1 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 1 C CB 0.000 27.738 27.740 -0.004 0.000 2.134 2 A N 3.651 126.470 122.820 -0.002 0.000 2.407 2 A HA 0.086 4.405 4.320 -0.001 0.000 0.248 2 A C -0.703 176.880 177.584 -0.002 0.000 1.082 2 A CA 0.180 52.216 52.037 -0.001 0.000 0.785 2 A CB 0.452 19.452 19.000 -0.000 0.000 1.020 2 A HN 0.123 8.272 8.150 -0.002 0.000 0.489 3 V N -0.336 119.577 119.914 -0.001 0.000 2.294 3 V HA 0.266 4.384 4.120 -0.003 0.000 0.258 3 V C -0.853 175.241 176.094 0.000 0.000 1.080 3 V CA -1.019 61.280 62.300 -0.002 0.000 1.128 3 V CB -1.569 30.252 31.823 -0.003 0.000 1.323 3 V HN 0.197 8.387 8.190 -0.000 0.000 0.498 4 E N 2.687 122.887 120.200 0.000 0.000 3.370 4 E HA -0.406 3.944 4.350 0.001 0.000 0.291 4 E C -0.632 175.970 176.600 0.002 0.000 0.916 4 E CA 1.200 57.600 56.400 0.001 0.000 0.981 4 E CB -0.987 28.714 29.700 0.001 0.000 1.498 4 E HN 0.541 8.901 8.360 -0.000 0.000 0.452 5 L N -5.083 116.141 121.223 0.003 0.000 4.179 5 L HA -0.337 4.006 4.340 0.004 0.000 0.418 5 L C -0.726 176.147 176.870 0.005 0.000 1.168 5 L CA 1.239 56.082 54.840 0.004 0.000 0.972 5 L CB -1.454 40.607 42.059 0.003 0.000 2.005 5 L HN 0.140 8.305 8.230 0.002 0.065 0.935 6 R N -1.800 118.703 120.500 0.006 0.000 4.897 6 R HA 0.031 4.377 4.340 0.009 0.000 0.090 6 R C -0.866 175.440 176.300 0.010 0.000 0.661 6 R CA -0.106 55.999 56.100 0.008 0.000 1.205 6 R CB 1.287 31.591 30.300 0.007 0.000 1.492 6 R HN -0.643 7.587 8.270 0.005 0.042 0.398 7 S N 1.334 117.039 115.700 0.008 0.000 3.509 7 S HA -0.141 4.332 4.470 0.006 0.000 0.314 7 S C -1.495 173.114 174.600 0.014 0.000 0.844 7 S CA 0.275 58.480 58.200 0.008 0.000 1.361 7 S CB 0.214 63.416 63.200 0.003 0.000 1.359 7 S HN 0.061 8.374 8.310 0.006 0.000 0.501 8 P HA 0.081 4.522 4.420 0.034 0.000 0.226 8 P C -1.250 176.072 177.300 0.036 0.000 1.783 8 P CA -0.429 62.688 63.100 0.029 0.000 0.980 8 P CB -1.016 30.700 31.700 0.027 0.000 1.967 9 G N 0.471 109.288 108.800 0.028 0.000 2.651 9 G HA2 0.055 4.026 3.960 0.018 0.000 0.226 9 G HA3 0.055 4.008 3.960 -0.012 0.000 0.226 9 G C 0.435 175.356 174.900 0.036 0.000 1.542 9 G CA -0.113 44.995 45.100 0.014 0.000 0.868 9 G HN -0.131 8.100 8.290 0.023 0.072 0.588 10 I N 1.657 122.235 120.570 0.013 0.000 2.439 10 I HA -0.284 3.900 4.170 0.024 0.000 0.251 10 I C 1.566 177.776 176.117 0.156 0.000 1.139 10 I CA 2.584 63.917 61.300 0.057 0.000 1.438 10 I CB 0.058 38.059 38.000 0.002 0.000 1.085 10 I HN -0.057 8.150 8.210 -0.005 0.000 0.427 11 S N 0.086 115.842 115.700 0.093 0.000 2.353 11 S HA -0.393 4.124 4.470 0.079 0.000 0.222 11 S C 1.642 176.299 174.600 0.094 0.000 1.035 11 S CA 3.981 62.230 58.200 0.081 0.000 1.025 11 S CB -0.425 62.804 63.200 0.048 0.000 0.902 11 S HN 0.127 8.474 8.310 0.061 0.000 0.440 12 R N -1.242 119.316 120.500 0.096 0.000 2.285 12 R HA -0.200 4.173 4.340 0.055 0.000 0.213 12 R C 1.377 177.755 176.300 0.130 0.000 1.068 12 R CA 2.345 58.497 56.100 0.087 0.000 1.004 12 R CB -0.224 30.120 30.300 0.074 0.000 0.873 12 R HN 0.210 8.532 8.270 0.086 0.000 0.467 13 F N -0.471 119.479 119.950 0.000 0.000 2.343 13 F HA 0.078 4.605 4.527 0.000 0.000 0.286 13 F C 0.430 176.230 175.800 0.000 0.000 1.057 13 F CA 1.992 59.992 58.000 0.000 0.000 1.365 13 F CB 1.641 40.641 39.000 0.000 0.000 1.114 13 F HN -0.796 7.491 8.300 0.299 0.193 0.545 14 R N -0.447 120.155 120.500 0.170 0.000 2.115 14 R HA -0.261 4.043 4.340 -0.060 0.000 0.226 14 R C 2.112 178.397 176.300 -0.026 0.000 1.100 14 R CA 3.283 59.410 56.100 0.045 0.000 0.980 14 R CB -0.468 29.922 30.300 0.150 0.000 0.875 14 R HN 0.691 9.046 8.270 0.333 0.115 0.445 15 R N -0.595 119.904 120.500 -0.002 0.000 2.091 15 R HA -0.320 4.016 4.340 -0.008 0.000 0.238 15 R C 2.197 178.468 176.300 -0.047 0.000 1.136 15 R CA 3.794 59.885 56.100 -0.015 0.000 0.959 15 R CB -0.464 29.837 30.300 0.002 0.000 0.856 15 R HN 0.049 8.340 8.270 0.034 0.000 0.437 16 K N -0.671 119.681 120.400 -0.081 0.000 2.057 16 K HA -0.196 4.083 4.320 -0.068 0.000 0.206 16 K C 2.177 178.704 176.600 -0.121 0.000 1.050 16 K CA 2.732 58.960 56.287 -0.099 0.000 0.935 16 K CB -0.393 32.032 32.500 -0.125 0.000 0.715 16 K HN -0.487 7.705 8.250 -0.085 0.008 0.439 17 I N -0.821 119.644 120.570 -0.175 0.000 2.208 17 I HA -0.502 3.573 4.170 -0.158 0.000 0.245 17 I C 1.612 177.680 176.117 -0.083 0.000 1.097 17 I CA 3.503 64.709 61.300 -0.157 0.000 1.363 17 I CB -0.161 37.717 38.000 -0.204 0.000 1.051 17 I HN -0.802 7.203 8.210 -0.222 0.072 0.413 18 A N -1.339 121.445 122.820 -0.060 0.000 1.902 18 A HA -0.371 3.934 4.320 -0.026 0.000 0.217 18 A C 1.380 178.946 177.584 -0.031 0.000 1.181 18 A CA 3.243 55.261 52.037 -0.033 0.000 0.623 18 A CB -1.007 17.981 19.000 -0.020 0.000 0.818 18 A HN 0.002 8.113 8.150 -0.066 0.000 0.443 19 K N -1.088 119.289 120.400 -0.037 0.000 2.044 19 K HA -0.417 3.888 4.320 -0.024 0.000 0.210 19 K C 1.929 178.510 176.600 -0.031 0.000 1.049 19 K CA 3.438 59.706 56.287 -0.032 0.000 0.927 19 K CB -0.206 32.272 32.500 -0.037 0.000 0.713 19 K HN -0.491 7.732 8.250 -0.044 0.000 0.443 20 R N -1.975 118.501 120.500 -0.040 0.000 2.081 20 R HA -0.341 3.981 4.340 -0.030 0.000 0.235 20 R C 2.110 178.398 176.300 -0.020 0.000 1.131 20 R CA 3.468 59.548 56.100 -0.033 0.000 0.960 20 R CB -0.150 30.123 30.300 -0.045 0.000 0.856 20 R HN -0.569 7.670 8.270 -0.052 0.000 0.436 21 S N -0.778 114.910 115.700 -0.021 0.000 2.383 21 S HA -0.217 4.250 4.470 -0.005 0.000 0.227 21 S C 2.399 176.998 174.600 -0.002 0.000 1.026 21 S CA 3.476 61.670 58.200 -0.009 0.000 0.981 21 S CB -0.109 63.085 63.200 -0.011 0.000 0.818 21 S HN -0.716 7.576 8.310 -0.029 0.000 0.472 22 I N 2.087 122.653 120.570 -0.005 0.000 2.163 22 I HA -0.523 3.649 4.170 0.003 0.000 0.240 22 I C 1.159 177.279 176.117 0.005 0.000 1.081 22 I CA 4.046 65.346 61.300 -0.000 0.000 1.353 22 I CB -0.186 37.811 38.000 -0.005 0.000 1.054 22 I HN 0.073 8.276 8.210 -0.012 0.000 0.407 23 K N 0.091 120.489 120.400 -0.002 0.000 2.074 23 K HA -0.337 4.163 4.320 -0.009 -0.186 0.209 23 K C 2.789 179.408 176.600 0.030 0.000 1.048 23 K CA 3.566 59.850 56.287 -0.004 0.000 0.926 23 K CB -0.256 32.229 32.500 -0.026 0.000 0.713 23 K HN -0.548 7.696 8.250 -0.010 0.000 0.444 24 T N 0.500 115.076 114.554 0.038 0.000 2.867 24 T HA -0.248 4.176 4.350 0.124 0.000 0.268 24 T C 1.716 176.458 174.700 0.070 0.000 1.057 24 T CA 4.347 66.490 62.100 0.073 0.000 1.136 24 T CB -0.213 68.680 68.868 0.042 0.000 0.874 24 T HN -0.712 7.540 8.240 0.019 0.000 0.466 25 L N 0.823 122.071 121.223 0.042 0.000 2.056 25 L HA -0.325 4.030 4.340 0.025 0.000 0.207 25 L C 1.617 178.513 176.870 0.044 0.000 1.078 25 L CA 3.382 58.241 54.840 0.032 0.000 0.749 25 L CB -0.054 42.016 42.059 0.018 0.000 0.901 25 L HN -0.803 7.336 8.230 0.031 0.109 0.433 26 E N -1.378 118.853 120.200 0.051 0.000 2.072 26 E HA -0.445 3.929 4.350 0.041 0.000 0.191 26 E C 2.509 179.176 176.600 0.111 0.000 0.985 26 E CA 3.306 59.740 56.400 0.057 0.000 0.801 26 E CB -0.284 29.438 29.700 0.037 0.000 0.750 26 E HN -0.188 8.198 8.360 0.043 0.000 0.452 27 H N -2.416 116.651 119.070 -0.006 0.000 2.489 27 H HA -0.207 4.346 4.556 -0.005 0.000 0.293 27 H C 1.003 176.328 175.328 -0.005 0.000 1.066 27 H CA 2.210 58.255 56.048 -0.005 0.000 1.305 27 H CB 0.335 30.094 29.762 -0.006 0.000 1.386 27 H HN -0.316 8.076 8.280 0.187 0.000 0.551 28 K N -2.631 117.787 120.400 0.030 0.000 2.335 28 K HA 0.013 4.272 4.320 -0.102 0.000 0.195 28 K C 1.267 177.859 176.600 -0.014 0.000 1.058 28 K CA 0.808 57.071 56.287 -0.040 0.000 0.988 28 K CB 1.035 33.517 32.500 -0.030 0.000 0.880 28 K HN -0.642 7.496 8.250 0.071 0.155 0.513 29 R N -0.786 119.721 120.500 0.011 0.000 2.048 29 R HA -0.060 4.281 4.340 0.001 0.000 0.224 29 R C 2.498 178.806 176.300 0.013 0.000 1.163 29 R CA 2.868 58.974 56.100 0.009 0.000 0.956 29 R CB 0.455 30.763 30.300 0.014 0.000 0.849 29 R HN -0.380 7.813 8.270 0.028 0.094 0.435 30 E N -1.362 118.854 120.200 0.026 0.000 2.077 30 E HA -0.266 4.095 4.350 0.019 0.000 0.193 30 E C 0.963 177.579 176.600 0.026 0.000 0.989 30 E CA 2.563 58.980 56.400 0.027 0.000 0.800 30 E CB -0.072 29.651 29.700 0.038 0.000 0.746 30 E HN -0.451 7.931 8.360 0.035 0.000 0.452 31 N N -3.553 115.167 118.700 0.034 0.000 2.520 31 N HA -0.123 4.634 4.740 0.029 0.000 0.185 31 N C -0.605 174.898 175.510 -0.012 0.000 1.068 31 N CA 1.245 54.304 53.050 0.015 0.000 0.911 31 N CB 0.657 39.140 38.487 -0.006 0.000 0.961 31 N HN -0.676 7.733 8.380 0.049 0.000 0.446 32 A N -0.945 121.867 122.820 -0.014 0.000 2.313 32 A HA 0.121 4.425 4.320 -0.026 0.000 0.261 32 A C -0.546 177.033 177.584 -0.009 0.000 1.090 32 A CA -0.247 51.780 52.037 -0.017 0.000 0.807 32 A CB 0.759 19.749 19.000 -0.017 0.000 1.055 32 A HN -0.655 7.325 8.150 -0.007 0.165 0.492 33 K N -0.922 119.473 120.400 -0.009 0.000 2.002 33 K HA -0.201 4.117 4.320 -0.004 0.000 0.209 33 K C 0.315 176.913 176.600 -0.003 0.000 1.048 33 K CA 1.836 58.120 56.287 -0.006 0.000 0.930 33 K CB 0.009 32.505 32.500 -0.007 0.000 0.714 33 K HN 0.250 8.492 8.250 -0.013 0.000 0.438 34 E N 0.000 120.198 120.200 -0.004 0.000 2.725 34 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 34 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 34 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 34 E HN 0.000 8.356 8.360 -0.006 0.000 0.440