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 3hpw_1_C DATA FIRST_RESID 40 DATA SEQUENCE RAERWKAENQ EGMAEVARFI EMNGSFADEN RDW 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 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.364 176.300 0.107 0.000 0.893 40 R CA 0.000 56.143 56.100 0.071 0.000 0.921 40 R CB 0.000 30.334 30.300 0.057 0.000 0.687 41 A N 1.326 124.197 122.820 0.084 0.000 1.930 41 A HA -0.007 4.321 4.320 0.013 0.000 0.217 41 A C 1.822 179.490 177.584 0.140 0.000 1.175 41 A CA 1.628 53.728 52.037 0.104 0.000 0.627 41 A CB -0.145 nan 19.000 nan 0.000 0.815 41 A HN 0.504 nan 8.150 nan 0.000 0.443 42 E N 0.070 120.327 120.200 0.096 0.000 2.150 42 E HA -0.119 4.239 4.350 0.013 0.000 0.193 42 E C 2.160 178.812 176.600 0.086 0.000 0.985 42 E CA 0.682 57.132 56.400 0.084 0.000 0.814 42 E CB -0.334 29.398 29.700 0.053 0.000 0.752 42 E HN 0.588 nan 8.360 nan 0.000 0.466 43 R N -0.654 119.899 120.500 0.089 0.000 2.081 43 R HA -0.147 4.201 4.340 0.013 0.000 0.235 43 R C 2.135 178.482 176.300 0.079 0.000 1.131 43 R CA 1.369 57.509 56.100 0.066 0.000 0.960 43 R CB -0.370 29.967 30.300 0.061 0.000 0.856 43 R HN 0.225 nan 8.270 nan 0.000 0.436 44 W N 1.669 122.969 121.300 0.001 0.000 2.355 44 W HA -0.231 4.441 4.660 0.021 0.000 0.309 44 W C 2.464 178.984 176.519 0.002 0.000 1.206 44 W CA 1.530 58.876 57.345 0.001 0.000 1.284 44 W CB -0.019 29.442 29.460 0.001 0.000 1.145 44 W HN -0.220 nan 8.180 nan 0.000 0.502 45 K N -0.126 120.471 120.400 0.328 0.000 2.063 45 K HA -0.158 4.170 4.320 0.013 0.000 0.208 45 K C 1.996 178.614 176.600 0.030 0.000 1.048 45 K CA 1.409 57.820 56.287 0.207 0.000 0.928 45 K CB -1.430 31.169 32.500 0.164 0.000 0.713 45 K HN 0.398 nan 8.250 nan 0.000 0.442 46 A N 0.834 123.654 122.820 0.002 0.000 1.873 46 A HA -0.167 4.161 4.320 0.013 0.000 0.215 46 A C 2.244 179.767 177.584 -0.103 0.000 1.186 46 A CA 1.783 53.798 52.037 -0.037 0.000 0.616 46 A CB -0.524 18.465 19.000 -0.019 0.000 0.823 46 A HN 0.621 nan 8.150 nan 0.000 0.442 47 E N -0.143 119.955 120.200 -0.170 0.000 2.160 47 E HA -0.196 4.162 4.350 0.013 0.000 0.195 47 E C 1.018 177.446 176.600 -0.288 0.000 0.991 47 E CA 1.368 57.628 56.400 -0.234 0.000 0.810 47 E CB -0.107 29.404 29.700 -0.314 0.000 0.742 47 E HN 0.625 nan 8.360 nan 0.000 0.466 48 N N 0.059 118.541 118.700 -0.363 0.000 2.220 48 N HA -0.054 4.694 4.740 0.013 0.000 0.195 48 N C 1.452 176.869 175.510 -0.155 0.000 1.123 48 N CA -0.017 52.812 53.050 -0.368 0.000 0.874 48 N CB 0.290 38.323 38.487 -0.757 0.000 0.995 48 N HN 0.288 nan 8.380 nan 0.000 0.498 49 Q N 1.755 121.502 119.800 -0.088 0.000 2.112 49 Q HA -0.249 4.099 4.340 0.013 0.000 0.206 49 Q C 1.932 177.917 176.000 -0.025 0.000 0.987 49 Q CA 2.405 58.193 55.803 -0.026 0.000 0.858 49 Q CB 0.094 28.825 28.738 -0.012 0.000 0.905 49 Q HN 0.476 nan 8.270 nan 0.000 0.420 50 E N -0.149 120.025 120.200 -0.044 0.000 2.051 50 E HA -0.118 4.240 4.350 0.013 0.000 0.192 50 E C 1.955 178.537 176.600 -0.030 0.000 0.991 50 E CA 1.334 57.715 56.400 -0.032 0.000 0.799 50 E CB -1.530 28.145 29.700 -0.040 0.000 0.748 50 E HN 0.706 nan 8.360 nan 0.000 0.449 51 G N -0.016 108.752 108.800 -0.054 0.000 2.418 51 G HA2 -0.215 3.753 3.960 0.013 0.000 0.217 51 G HA3 -0.215 3.753 3.960 0.013 0.000 0.217 51 G C 1.788 176.680 174.900 -0.013 0.000 1.158 51 G CA 1.495 46.566 45.100 -0.048 0.000 0.771 51 G HN 0.382 nan 8.290 nan 0.000 0.545 52 M N 1.158 120.758 119.600 0.001 0.000 2.175 52 M HA 0.110 4.598 4.480 0.013 0.000 0.264 52 M C 2.985 179.312 176.300 0.045 0.000 1.063 52 M CA 1.126 56.453 55.300 0.044 0.000 1.119 52 M CB -1.287 31.359 32.600 0.078 0.000 1.377 52 M HN 0.309 nan 8.290 nan 0.000 0.415 53 A N 0.050 122.889 122.820 0.031 0.000 1.902 53 A HA -0.198 4.130 4.320 0.013 0.000 0.217 53 A C 2.181 179.790 177.584 0.042 0.000 1.181 53 A CA 1.921 53.978 52.037 0.034 0.000 0.623 53 A CB -0.765 18.248 19.000 0.022 0.000 0.818 53 A HN 0.594 nan 8.150 nan 0.000 0.443 54 E N -0.108 120.111 120.200 0.033 0.000 2.051 54 E HA -0.147 4.211 4.350 0.013 0.000 0.192 54 E C 1.878 178.528 176.600 0.083 0.000 0.991 54 E CA 1.582 58.009 56.400 0.044 0.000 0.799 54 E CB -0.146 29.562 29.700 0.014 0.000 0.748 54 E HN 0.314 nan 8.360 nan 0.000 0.449 55 V N 1.332 121.285 119.914 0.066 0.000 2.343 55 V HA -0.274 3.854 4.120 0.013 0.000 0.247 55 V C 2.494 178.685 176.094 0.162 0.000 1.051 55 V CA 1.817 64.180 62.300 0.106 0.000 1.036 55 V CB -0.807 31.054 31.823 0.063 0.000 0.654 55 V HN 0.450 nan 8.190 nan 0.000 0.451 56 A N -0.034 122.851 122.820 0.108 0.000 1.902 56 A HA -0.228 4.099 4.320 0.013 0.000 0.217 56 A C 2.379 180.015 177.584 0.088 0.000 1.181 56 A CA 1.819 53.911 52.037 0.092 0.000 0.623 56 A CB -0.488 18.551 19.000 0.065 0.000 0.818 56 A HN 0.516 nan 8.150 nan 0.000 0.443 57 R N -1.975 118.579 120.500 0.090 0.000 2.096 57 R HA -0.112 4.236 4.340 0.013 0.000 0.235 57 R C 2.022 178.375 176.300 0.089 0.000 1.127 57 R CA 1.541 57.685 56.100 0.073 0.000 0.968 57 R CB -0.526 29.815 30.300 0.067 0.000 0.861 57 R HN 0.619 nan 8.270 nan 0.000 0.440 58 F N 1.661 121.616 119.950 0.008 0.000 2.102 58 F HA -0.204 4.318 4.527 -0.009 0.000 0.298 58 F C 1.999 177.806 175.800 0.011 0.000 1.105 58 F CA 1.342 59.347 58.000 0.008 0.000 1.239 58 F CB -0.035 38.969 39.000 0.006 0.000 0.991 58 F HN -0.143 nan 8.300 nan 0.000 0.474 59 I N 1.368 121.977 120.570 0.064 0.000 2.286 59 I HA -0.208 3.969 4.170 0.013 0.000 0.248 59 I C 2.808 178.868 176.117 -0.095 0.000 1.115 59 I CA 1.726 63.008 61.300 -0.030 0.000 1.392 59 I CB -2.161 35.895 38.000 0.093 0.000 1.065 59 I HN 0.403 nan 8.210 nan 0.000 0.418 60 E N 0.933 121.102 120.200 -0.051 0.000 2.085 60 E HA -0.270 4.088 4.350 0.013 0.000 0.194 60 E C 2.182 178.727 176.600 -0.092 0.000 0.994 60 E CA 1.825 58.194 56.400 -0.051 0.000 0.801 60 E CB -0.722 28.966 29.700 -0.020 0.000 0.743 60 E HN 0.582 nan 8.360 nan 0.000 0.453 61 M N 0.250 119.768 119.600 -0.135 0.000 2.156 61 M HA -0.064 4.423 4.480 0.013 0.000 0.264 61 M C 2.157 178.327 176.300 -0.217 0.000 1.067 61 M CA 2.025 57.233 55.300 -0.153 0.000 1.131 61 M CB 0.130 32.644 32.600 -0.143 0.000 1.368 61 M HN 0.370 nan 8.290 nan 0.000 0.416 62 N N 0.427 118.901 118.700 -0.377 0.000 2.415 62 N HA 0.045 4.793 4.740 0.013 0.000 0.176 62 N C 0.116 175.499 175.510 -0.212 0.000 1.042 62 N CA 1.213 54.019 53.050 -0.406 0.000 0.902 62 N CB 0.494 38.450 38.487 -0.886 0.000 0.986 62 N HN 0.527 nan 8.380 nan 0.000 0.447 63 G N 0.573 109.277 108.800 -0.160 0.000 2.907 63 G HA2 -0.180 3.788 3.960 0.013 0.000 0.686 63 G HA3 -0.180 3.788 3.960 0.013 0.000 0.686 63 G C -0.800 174.082 174.900 -0.029 0.000 1.115 63 G CA -0.072 44.983 45.100 -0.075 0.000 0.760 63 G HN 0.280 nan 8.290 nan 0.000 0.620 64 S N 1.308 117.006 115.700 -0.003 0.000 2.499 64 S HA 0.489 4.967 4.470 0.013 0.000 0.275 64 S C 1.372 176.027 174.600 0.092 0.000 1.257 64 S CA 0.339 58.569 58.200 0.051 0.000 1.050 64 S CB 0.371 63.585 63.200 0.023 0.000 0.937 64 S HN 1.274 nan 8.310 nan 0.000 0.490 65 F N 5.472 125.414 119.950 -0.013 0.000 2.126 65 F HA -0.044 4.490 4.527 0.012 0.000 0.299 65 F C 2.226 178.009 175.800 -0.028 0.000 1.096 65 F CA 1.928 59.921 58.000 -0.012 0.000 1.255 65 F CB -0.724 38.282 39.000 0.010 0.000 0.997 65 F HN 0.767 nan 8.300 nan 0.000 0.479 66 A N 0.100 122.979 122.820 0.098 0.000 1.883 66 A HA -0.238 4.090 4.320 0.013 0.000 0.217 66 A C 1.989 179.485 177.584 -0.146 0.000 1.186 66 A CA 2.151 54.163 52.037 -0.042 0.000 0.624 66 A CB -1.086 17.921 19.000 0.012 0.000 0.822 66 A HN 0.446 nan 8.150 nan 0.000 0.444 67 D N -0.314 120.021 120.400 -0.108 0.000 2.144 67 D HA -0.115 4.533 4.640 0.013 0.000 0.199 67 D C 1.852 178.057 176.300 -0.159 0.000 0.984 67 D CA 1.318 55.238 54.000 -0.134 0.000 0.834 67 D CB -0.466 40.280 40.800 -0.090 0.000 0.955 67 D HN 0.662 nan 8.370 nan 0.000 0.465 68 E N 0.082 120.181 120.200 -0.169 0.000 2.209 68 E HA -0.102 4.255 4.350 0.013 0.000 0.196 68 E C 1.198 177.651 176.600 -0.245 0.000 0.993 68 E CA 0.668 56.952 56.400 -0.194 0.000 0.819 68 E CB 0.097 29.671 29.700 -0.210 0.000 0.745 68 E HN 0.275 nan 8.360 nan 0.000 0.477 69 N N -0.048 118.468 118.700 -0.307 0.000 2.166 69 N HA 0.025 4.773 4.740 0.013 0.000 0.213 69 N C 0.056 175.428 175.510 -0.230 0.000 1.222 69 N CA -0.104 52.769 53.050 -0.295 0.000 0.900 69 N CB 0.668 38.895 38.487 -0.434 0.000 1.055 69 N HN -0.029 nan 8.380 nan 0.000 0.515 70 R N 2.327 122.670 120.500 -0.261 0.000 2.570 70 R HA -0.047 4.301 4.340 0.013 0.000 0.277 70 R C 0.140 176.282 176.300 -0.264 0.000 1.039 70 R CA 0.455 56.350 56.100 -0.342 0.000 1.065 70 R CB 0.405 30.388 30.300 -0.527 0.000 0.964 70 R HN 0.089 nan 8.270 nan 0.000 0.428 71 D N 4.822 125.108 120.400 -0.190 0.000 2.462 71 D HA 0.027 4.675 4.640 0.013 0.000 0.221 71 D C -0.251 176.107 176.300 0.097 0.000 1.173 71 D CA -0.290 53.691 54.000 -0.033 0.000 0.831 71 D CB 0.073 40.891 40.800 0.031 0.000 1.001 71 D HN 0.494 nan 8.370 nan 0.000 0.499 72 W N 0.000 121.289 121.300 -0.018 0.000 2.388 72 W HA 0.000 4.669 4.660 0.014 0.000 0.303 72 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 72 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 72 W HN 0.000 nan 8.180 nan 0.000 0.535