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 2jnh_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALENVDAKIA KLMGEGYAFE EVKRALEIAQ NNVEVARSIL REFA 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 3 A HA 0.000 4.321 4.320 0.002 0.000 0.244 3 A C 0.000 177.586 177.584 0.003 0.000 1.274 3 A CA 0.000 52.039 52.037 0.003 0.000 0.836 3 A CB 0.000 19.002 19.000 0.003 0.000 0.831 4 L N -1.297 119.927 121.223 0.003 0.000 2.249 4 L HA 0.224 4.565 4.340 0.002 0.000 0.204 4 L C -1.119 175.753 176.870 0.003 0.000 1.135 4 L CA 0.280 55.122 54.840 0.003 0.000 1.070 4 L CB 0.786 42.846 42.059 0.003 0.000 2.194 4 L HN -0.224 8.008 8.230 0.004 0.000 0.504 5 E N 1.076 121.279 120.200 0.004 0.000 2.313 5 E HA -0.029 4.324 4.350 0.005 0.000 0.272 5 E C -1.488 175.116 176.600 0.006 0.000 1.038 5 E CA -0.138 56.266 56.400 0.006 0.000 0.863 5 E CB 0.647 30.352 29.700 0.008 0.000 1.060 5 E HN -0.306 8.056 8.360 0.005 0.000 0.402 6 N N 2.367 121.071 118.700 0.006 0.000 2.984 6 N HA 0.008 4.752 4.740 0.005 0.000 0.235 6 N C 0.769 176.283 175.510 0.008 0.000 1.025 6 N CA 1.360 54.414 53.050 0.006 0.000 1.173 6 N CB 0.965 39.455 38.487 0.004 0.000 1.615 6 N HN 0.388 8.772 8.380 0.006 0.000 0.560 7 V N -2.566 117.353 119.914 0.008 0.000 2.515 7 V HA -0.339 3.786 4.120 0.010 0.000 0.250 7 V C 1.031 177.134 176.094 0.016 0.000 1.058 7 V CA 2.379 64.685 62.300 0.011 0.000 1.064 7 V CB -0.371 31.458 31.823 0.011 0.000 0.675 7 V HN -0.029 8.165 8.190 0.007 0.000 0.461 8 D N 0.251 120.660 120.400 0.016 0.000 2.149 8 D HA -0.351 4.305 4.640 0.028 0.000 0.198 8 D C 1.917 178.230 176.300 0.022 0.000 0.990 8 D CA 4.198 58.211 54.000 0.021 0.000 0.839 8 D CB -0.839 39.971 40.800 0.018 0.000 0.948 8 D HN 0.497 8.852 8.370 0.013 0.022 0.460 9 A N -0.796 122.034 122.820 0.016 0.000 1.902 9 A HA -0.289 4.040 4.320 0.015 0.000 0.217 9 A C 1.955 179.548 177.584 0.014 0.000 1.181 9 A CA 2.985 55.030 52.037 0.014 0.000 0.623 9 A CB -0.444 18.562 19.000 0.010 0.000 0.818 9 A HN -0.483 7.659 8.150 0.013 0.015 0.443 10 K N -1.380 119.028 120.400 0.013 0.000 2.025 10 K HA -0.263 4.061 4.320 0.007 0.000 0.207 10 K C 2.410 179.020 176.600 0.016 0.000 1.049 10 K CA 2.526 58.820 56.287 0.011 0.000 0.933 10 K CB -0.225 32.280 32.500 0.009 0.000 0.714 10 K HN -0.710 7.448 8.250 0.013 0.100 0.438 11 I N 0.011 120.597 120.570 0.025 0.000 2.099 11 I HA -0.629 3.562 4.170 0.036 0.000 0.239 11 I C 1.980 178.122 176.117 0.041 0.000 1.066 11 I CA 4.119 65.442 61.300 0.040 0.000 1.324 11 I CB -0.417 37.618 38.000 0.059 0.000 1.037 11 I HN -0.030 8.195 8.210 0.025 0.000 0.401 12 A N -1.564 121.281 122.820 0.041 0.000 1.940 12 A HA -0.377 3.973 4.320 0.050 0.000 0.219 12 A C 1.631 179.229 177.584 0.024 0.000 1.176 12 A CA 3.271 55.331 52.037 0.038 0.000 0.631 12 A CB -1.010 18.010 19.000 0.033 0.000 0.814 12 A HN 0.428 8.493 8.150 0.038 0.108 0.446 13 K N -2.717 117.693 120.400 0.016 0.000 2.152 13 K HA -0.258 4.067 4.320 0.008 0.000 0.206 13 K C 1.948 178.550 176.600 0.003 0.000 1.048 13 K CA 2.173 58.465 56.287 0.008 0.000 0.933 13 K CB -0.253 32.250 32.500 0.005 0.000 0.721 13 K HN -0.430 7.731 8.250 0.018 0.100 0.447 14 L N -2.538 118.687 121.223 0.003 0.000 2.375 14 L HA -0.020 4.311 4.340 -0.016 0.000 0.215 14 L C 1.982 178.850 176.870 -0.005 0.000 1.108 14 L CA 1.774 56.609 54.840 -0.008 0.000 0.830 14 L CB 0.330 42.380 42.059 -0.015 0.000 0.959 14 L HN -0.229 7.861 8.230 0.010 0.146 0.457 15 M N -0.654 118.950 119.600 0.007 0.000 2.279 15 M HA -0.311 4.153 4.480 -0.027 0.000 0.264 15 M C 2.413 178.715 176.300 0.003 0.000 1.062 15 M CA 1.405 56.707 55.300 0.003 0.000 1.099 15 M CB -1.196 31.426 32.600 0.036 0.000 1.394 15 M HN 0.064 8.234 8.290 0.017 0.131 0.426 16 G N -1.205 107.600 108.800 0.008 0.000 2.553 16 G HA2 -0.356 3.610 3.960 0.011 0.000 0.218 16 G HA3 -0.356 3.608 3.960 0.008 0.000 0.218 16 G C 1.249 176.154 174.900 0.010 0.000 1.195 16 G CA 1.960 47.065 45.100 0.009 0.000 0.779 16 G HN -0.274 7.996 8.290 0.009 0.025 0.577 17 E N 0.568 120.775 120.200 0.011 0.000 2.118 17 E HA -0.231 4.134 4.350 0.024 0.000 0.195 17 E C 0.531 177.157 176.600 0.045 0.000 0.992 17 E CA 0.574 56.990 56.400 0.026 0.000 0.804 17 E CB 0.237 29.949 29.700 0.020 0.000 0.741 17 E HN -0.431 7.933 8.360 0.005 0.000 0.458 18 G N -2.316 106.502 108.800 0.030 0.000 3.110 18 G HA2 -0.379 3.613 3.960 -0.056 0.000 0.506 18 G HA3 -0.379 3.573 3.960 -0.013 0.000 0.506 18 G C -1.833 173.091 174.900 0.041 0.000 1.077 18 G CA -0.175 44.922 45.100 -0.005 0.000 0.960 18 G HN -0.616 7.581 8.290 0.016 0.103 0.434 19 Y N 1.873 122.042 120.300 -0.217 0.000 2.853 19 Y HA 0.136 4.568 4.550 -0.196 0.000 0.326 19 Y C -1.411 174.255 175.900 -0.389 0.000 1.384 19 Y CA -0.742 57.216 58.100 -0.236 0.000 1.077 19 Y CB 2.385 40.742 38.460 -0.173 0.000 1.395 19 Y HN -0.215 8.001 8.280 -0.106 0.000 0.451 20 A N 0.440 123.165 122.820 -0.159 0.000 2.547 20 A HA -0.111 3.982 4.320 -0.379 0.000 0.233 20 A C 0.833 178.270 177.584 -0.244 0.000 1.067 20 A CA 0.633 52.533 52.037 -0.229 0.000 0.763 20 A CB 0.476 19.444 19.000 -0.054 0.000 1.007 20 A HN 0.406 8.538 8.150 -0.031 0.000 0.506 21 F N -0.970 118.991 119.950 0.018 0.000 2.219 21 F HA -0.241 4.299 4.527 0.022 0.000 0.294 21 F C 1.301 177.107 175.800 0.010 0.000 1.086 21 F CA 3.053 61.062 58.000 0.015 0.000 1.330 21 F CB -0.228 38.774 39.000 0.004 0.000 1.047 21 F HN 0.370 8.701 8.300 0.052 0.000 0.495 22 E N -0.581 119.739 120.200 0.199 0.000 2.085 22 E HA -0.274 4.136 4.350 0.101 0.000 0.194 22 E C 2.406 179.039 176.600 0.056 0.000 0.994 22 E CA 3.361 59.823 56.400 0.104 0.000 0.801 22 E CB -1.311 28.435 29.700 0.076 0.000 0.743 22 E HN 0.549 9.050 8.360 0.237 0.000 0.453 23 E N -2.446 117.777 120.200 0.038 0.000 2.150 23 E HA -0.237 4.107 4.350 -0.010 0.000 0.193 23 E C 2.342 178.937 176.600 -0.009 0.000 0.985 23 E CA 2.566 58.966 56.400 0.000 0.000 0.814 23 E CB -0.388 29.307 29.700 -0.007 0.000 0.752 23 E HN 0.365 8.744 8.360 0.047 0.009 0.466 24 V N 0.813 120.734 119.914 0.011 0.000 2.229 24 V HA -0.475 3.630 4.120 -0.024 0.000 0.243 24 V C 1.611 177.716 176.094 0.019 0.000 1.042 24 V CA 4.316 66.619 62.300 0.006 0.000 1.000 24 V CB -0.043 31.793 31.823 0.022 0.000 0.637 24 V HN -0.764 7.332 8.190 0.032 0.113 0.446 25 K N -1.588 118.840 120.400 0.046 0.000 2.044 25 K HA -0.394 3.946 4.320 0.033 0.000 0.210 25 K C 2.374 178.987 176.600 0.021 0.000 1.049 25 K CA 3.685 59.995 56.287 0.038 0.000 0.927 25 K CB -0.627 31.904 32.500 0.051 0.000 0.713 25 K HN -0.401 7.893 8.250 0.074 0.000 0.443 26 R N -2.021 118.490 120.500 0.018 0.000 2.096 26 R HA -0.250 4.095 4.340 0.009 0.000 0.235 26 R C 1.956 178.255 176.300 -0.002 0.000 1.127 26 R CA 3.073 59.178 56.100 0.008 0.000 0.968 26 R CB -0.550 29.754 30.300 0.007 0.000 0.861 26 R HN -0.298 7.988 8.270 0.027 0.000 0.440 27 A N -1.280 121.534 122.820 -0.010 0.000 2.119 27 A HA -0.113 4.194 4.320 -0.021 0.000 0.217 27 A C 2.236 179.811 177.584 -0.015 0.000 1.153 27 A CA 2.223 54.248 52.037 -0.021 0.000 0.692 27 A CB -0.841 18.135 19.000 -0.041 0.000 0.799 27 A HN -0.297 7.748 8.150 -0.008 0.101 0.458 28 L N -1.195 120.024 121.223 -0.006 0.000 2.084 28 L HA -0.224 4.112 4.340 -0.007 0.000 0.202 28 L C 2.225 179.095 176.870 -0.001 0.000 1.074 28 L CA 2.365 57.203 54.840 -0.003 0.000 0.757 28 L CB 0.182 42.243 42.059 0.005 0.000 0.918 28 L HN -0.306 7.745 8.230 -0.001 0.179 0.444 29 E N -0.749 119.453 120.200 0.002 0.000 2.031 29 E HA -0.254 4.097 4.350 0.002 0.000 0.193 29 E C 3.421 180.021 176.600 -0.000 0.000 0.994 29 E CA 2.533 58.934 56.400 0.002 0.000 0.800 29 E CB -0.371 29.332 29.700 0.004 0.000 0.752 29 E HN -0.243 8.119 8.360 0.004 0.000 0.447 30 I N -0.479 120.090 120.570 -0.001 0.000 2.208 30 I HA -0.348 3.821 4.170 -0.001 0.000 0.245 30 I C 1.163 177.278 176.117 -0.004 0.000 1.097 30 I CA 2.950 64.248 61.300 -0.002 0.000 1.363 30 I CB -0.389 37.608 38.000 -0.004 0.000 1.051 30 I HN -0.336 7.874 8.210 -0.001 0.000 0.413 31 A N -3.475 119.341 122.820 -0.006 0.000 2.261 31 A HA -0.080 4.236 4.320 -0.007 0.000 0.208 31 A C -0.528 177.053 177.584 -0.005 0.000 1.223 31 A CA -0.405 51.627 52.037 -0.008 0.000 0.833 31 A CB -0.243 18.750 19.000 -0.012 0.000 0.830 31 A HN -0.497 7.641 8.150 -0.007 0.008 0.483 32 Q N -3.705 116.093 119.800 -0.003 0.000 2.464 32 Q HA -0.351 4.040 4.340 -0.001 -0.052 0.304 32 Q C -1.070 174.929 176.000 -0.002 0.000 1.401 32 Q CA 0.509 56.311 55.803 -0.002 0.000 0.806 32 Q CB -2.872 25.864 28.738 -0.002 0.000 1.134 32 Q HN -0.247 7.793 8.270 -0.003 0.228 0.411 33 N N -7.886 110.813 118.700 -0.002 0.000 2.725 33 N HA -0.523 4.270 4.740 0.000 -0.053 0.249 33 N C -1.498 174.010 175.510 -0.002 0.000 1.103 33 N CA 1.788 54.837 53.050 -0.001 0.000 0.707 33 N CB -1.253 37.235 38.487 0.000 0.000 1.043 33 N HN 0.371 8.750 8.380 -0.001 0.000 0.553 34 N N -1.752 116.945 118.700 -0.005 0.000 2.424 34 N HA 0.170 4.906 4.740 -0.006 0.000 0.271 34 N C -0.260 175.244 175.510 -0.010 0.000 0.985 34 N CA -0.249 52.797 53.050 -0.007 0.000 0.921 34 N CB 1.592 40.074 38.487 -0.008 0.000 1.149 34 N HN -0.863 7.405 8.380 -0.005 0.108 0.492 35 V N 5.189 125.098 119.914 -0.010 0.000 2.649 35 V HA -0.242 3.869 4.120 -0.015 0.000 0.248 35 V C 0.551 176.634 176.094 -0.018 0.000 1.054 35 V CA 2.214 64.506 62.300 -0.013 0.000 1.073 35 V CB 0.661 32.479 31.823 -0.009 0.000 0.699 35 V HN 0.495 8.681 8.190 -0.007 0.000 0.463 36 E N 0.119 120.310 120.200 -0.015 0.000 2.031 36 E HA -0.373 3.966 4.350 -0.018 0.000 0.193 36 E C 2.100 178.687 176.600 -0.021 0.000 0.994 36 E CA 3.369 59.759 56.400 -0.017 0.000 0.800 36 E CB -0.801 28.892 29.700 -0.012 0.000 0.752 36 E HN 0.365 8.718 8.360 -0.012 0.000 0.447 37 V N -0.644 119.259 119.914 -0.019 0.000 2.287 37 V HA -0.350 3.758 4.120 -0.020 0.000 0.248 37 V C 1.890 177.966 176.094 -0.030 0.000 1.053 37 V CA 3.991 66.278 62.300 -0.021 0.000 1.027 37 V CB -0.608 31.205 31.823 -0.016 0.000 0.646 37 V HN -0.331 7.850 8.190 -0.016 0.000 0.447 38 A N -0.901 121.900 122.820 -0.032 0.000 1.908 38 A HA -0.398 3.895 4.320 -0.045 0.000 0.218 38 A C 2.088 179.633 177.584 -0.064 0.000 1.181 38 A CA 3.140 55.151 52.037 -0.044 0.000 0.627 38 A CB -0.585 18.394 19.000 -0.036 0.000 0.818 38 A HN -0.627 7.508 8.150 -0.025 0.000 0.445 39 R N -2.680 117.787 120.500 -0.056 0.000 2.096 39 R HA -0.379 3.908 4.340 -0.088 0.000 0.235 39 R C 2.677 178.935 176.300 -0.071 0.000 1.127 39 R CA 3.293 59.353 56.100 -0.067 0.000 0.968 39 R CB -0.232 30.040 30.300 -0.046 0.000 0.861 39 R HN 0.191 8.244 8.270 -0.042 0.192 0.440 40 S N -0.437 115.232 115.700 -0.052 0.000 2.368 40 S HA -0.233 4.212 4.470 -0.040 0.000 0.225 40 S C 1.727 176.295 174.600 -0.054 0.000 1.030 40 S CA 3.755 61.928 58.200 -0.044 0.000 0.999 40 S CB 0.061 63.244 63.200 -0.030 0.000 0.844 40 S HN -0.330 7.837 8.310 -0.044 0.116 0.459 41 I N -6.576 113.955 120.570 -0.065 0.000 3.603 41 I HA 0.078 4.217 4.170 -0.052 0.000 0.297 41 I C 0.508 176.543 176.117 -0.136 0.000 1.269 41 I CA 0.707 61.964 61.300 -0.072 0.000 1.361 41 I CB 0.263 38.230 38.000 -0.053 0.000 1.063 41 I HN -0.628 7.450 8.210 -0.061 0.095 0.448 42 L N -0.212 120.905 121.223 -0.177 0.000 2.156 42 L HA -0.144 3.976 4.340 -0.367 0.000 0.208 42 L C 1.030 177.623 176.870 -0.461 0.000 1.095 42 L CA 2.327 56.973 54.840 -0.324 0.000 0.770 42 L CB 0.569 42.477 42.059 -0.252 0.000 0.914 42 L HN -0.092 7.875 8.230 -0.134 0.183 0.439 43 R N -3.754 116.596 120.500 -0.251 0.000 2.280 43 R HA -0.082 4.110 4.340 -0.247 0.000 0.195 43 R C 1.101 177.359 176.300 -0.071 0.000 0.935 43 R CA 0.915 56.911 56.100 -0.173 0.000 1.033 43 R CB -0.093 30.158 30.300 -0.081 0.000 0.964 43 R HN -0.863 7.304 8.270 -0.172 0.000 0.489 44 E N -1.130 119.032 120.200 -0.062 0.000 2.403 44 E HA -0.068 4.309 4.350 0.044 0.000 0.187 44 E C -0.326 176.359 176.600 0.141 0.000 1.073 44 E CA -0.817 55.599 56.400 0.027 0.000 0.888 44 E CB -0.217 29.487 29.700 0.008 0.000 1.035 44 E HN -0.237 7.881 8.360 -0.109 0.176 0.471 45 F N -2.228 117.663 119.950 -0.098 0.000 2.547 45 F HA -0.601 3.949 4.527 0.038 0.000 0.723 45 F C -1.292 174.504 175.800 -0.007 0.000 0.486 45 F CA 2.811 60.808 58.000 -0.005 0.000 0.723 45 F CB -1.058 37.976 39.000 0.057 0.000 1.597 45 F HN -0.744 7.417 8.300 -0.029 0.121 0.271 46 A N 0.000 122.990 122.820 0.283 0.000 0.000 46 A HA 0.000 4.324 4.320 0.007 0.000 0.000 46 A CA 0.000 52.115 52.037 0.130 0.000 0.000 46 A CB 0.000 19.140 19.000 0.233 0.000 0.000 46 A HN 0.000 8.428 8.150 0.496 0.020 0.000