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 1m0g_1_A DATA FIRST_RESID 37 DATA SEQUENCE SCCPCCPSGC TKCASGCVCK GKTCDTSCCQ 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 37 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 37 S C 0.000 174.600 174.600 -0.000 0.000 1.055 37 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 37 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 38 C N 2.002 121.302 119.300 -0.000 0.000 3.002 38 C HA 0.295 4.755 4.460 -0.000 0.000 0.274 38 C C -1.204 173.786 174.990 -0.000 0.000 2.224 38 C CA 0.785 59.803 59.018 -0.000 0.000 1.788 38 C CB 0.155 27.895 27.740 -0.000 0.000 1.444 38 C HN 0.490 8.720 8.230 -0.000 0.000 0.740 39 C N 0.825 120.125 119.300 -0.000 0.000 2.698 39 C HA 0.545 5.005 4.460 -0.000 0.000 0.309 39 C C -1.915 173.075 174.990 -0.000 0.000 1.186 39 C CA -3.272 55.746 59.018 -0.000 0.000 1.474 39 C CB 0.834 28.574 27.740 -0.000 0.000 2.020 39 C HN 0.014 8.244 8.230 -0.000 0.000 0.474 40 P HA 0.027 4.447 4.420 -0.000 0.000 0.252 40 P C -0.871 176.429 177.300 -0.000 0.000 1.265 40 P CA 1.327 64.427 63.100 -0.000 0.000 0.775 40 P CB -0.843 30.857 31.700 -0.000 0.000 1.128 41 C N -6.062 113.238 119.300 -0.000 0.000 3.104 41 C HA 0.371 4.831 4.460 -0.000 0.000 0.284 41 C C -0.314 174.676 174.990 -0.000 0.000 1.326 41 C CA -1.456 57.562 59.018 -0.000 0.000 1.725 41 C CB -0.645 27.095 27.740 -0.000 0.000 2.156 41 C HN -0.187 7.917 8.230 -0.000 0.126 0.638 42 C N 1.911 121.211 119.300 -0.000 0.000 3.241 42 C HA 0.342 4.802 4.460 -0.000 0.000 0.312 42 C C -2.719 172.271 174.990 -0.000 0.000 1.350 42 C CA -1.883 57.135 59.018 -0.000 0.000 1.415 42 C CB 2.499 30.239 27.740 -0.000 0.000 1.770 42 C HN -0.349 7.820 8.230 -0.000 0.061 0.466 43 P HA 0.157 4.577 4.420 -0.000 0.000 0.274 43 P C -0.715 176.585 177.300 -0.000 0.000 1.256 43 P CA -0.788 62.312 63.100 -0.000 0.000 0.795 43 P CB 0.434 32.134 31.700 -0.000 0.000 1.038 44 S N 0.814 116.514 115.700 -0.000 0.000 3.988 44 S HA -0.226 4.244 4.470 -0.000 0.000 0.180 44 S C -0.610 173.990 174.600 -0.000 0.000 1.242 44 S CA 1.665 59.864 58.200 -0.000 0.000 0.947 44 S CB -1.620 61.580 63.200 -0.000 0.000 1.519 44 S HN 0.292 8.602 8.310 -0.000 0.000 0.439 45 G N 0.392 109.192 108.800 -0.000 0.000 3.206 45 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.111 45 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.111 45 G C -2.376 172.524 174.900 -0.000 0.000 1.043 45 G CA 0.627 45.727 45.100 -0.000 0.000 1.273 45 G HN 0.262 8.484 8.290 -0.000 0.068 0.502 46 C N 1.735 121.035 119.300 -0.000 0.000 1.843 46 C HA -0.254 4.206 4.460 -0.000 0.000 0.217 46 C C 1.033 176.023 174.990 -0.000 0.000 0.933 46 C CA -0.258 58.760 59.018 -0.000 0.000 3.147 46 C CB -0.787 26.953 27.740 -0.000 0.000 1.806 46 C HN 0.054 8.284 8.230 -0.000 0.000 0.258 47 T N 3.303 117.857 114.554 -0.000 0.000 2.897 47 T HA -0.442 3.908 4.350 -0.000 0.000 0.271 47 T C 1.507 176.207 174.700 -0.000 0.000 1.084 47 T CA 2.447 64.547 62.100 -0.000 0.000 1.123 47 T CB -0.081 68.787 68.868 -0.000 0.000 0.865 47 T HN 0.367 8.607 8.240 -0.000 0.000 0.496 48 K N 0.481 120.881 120.400 -0.000 0.000 2.062 48 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 48 K C 2.186 178.786 176.600 -0.000 0.000 1.051 48 K CA 2.710 58.997 56.287 -0.000 0.000 0.941 48 K CB 0.016 32.516 32.500 -0.000 0.000 0.719 48 K HN -0.131 8.081 8.250 -0.000 0.038 0.440 49 C N -1.749 117.551 119.300 -0.000 0.000 2.618 49 C HA 0.051 4.511 4.460 -0.000 0.000 0.264 49 C C 2.211 177.201 174.990 -0.000 0.000 1.334 49 C CA 0.612 59.630 59.018 -0.000 0.000 1.731 49 C CB -2.490 25.250 27.740 -0.000 0.000 1.852 49 C HN -0.201 7.929 8.230 -0.000 0.099 0.566 50 A N 1.778 124.598 122.820 -0.000 0.000 1.972 50 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 50 A C 0.985 178.569 177.584 -0.000 0.000 1.169 50 A CA 2.988 55.025 52.037 -0.000 0.000 0.635 50 A CB -0.701 18.299 19.000 -0.000 0.000 0.810 50 A HN 0.311 8.348 8.150 -0.000 0.113 0.446 51 S N -3.709 111.991 115.700 -0.000 0.000 2.593 51 S HA 0.053 4.523 4.470 -0.000 0.000 0.217 51 S C -0.125 174.475 174.600 -0.000 0.000 0.966 51 S CA 0.102 58.302 58.200 -0.000 0.000 0.914 51 S CB 0.500 63.700 63.200 -0.000 0.000 0.776 51 S HN -0.265 8.030 8.310 -0.000 0.015 0.523 52 G N -0.197 108.603 108.800 -0.000 0.000 1.849 52 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.066 52 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.066 52 G C -2.399 172.501 174.900 -0.000 0.000 0.986 52 G CA 0.273 45.373 45.100 -0.000 0.000 1.081 52 G HN -0.054 8.002 8.290 -0.000 0.234 0.306 53 C N 1.827 121.127 119.300 -0.000 0.000 3.073 53 C HA 0.251 4.711 4.460 -0.000 0.000 0.412 53 C C 0.346 175.336 174.990 -0.000 0.000 1.040 53 C CA -0.668 58.350 59.018 -0.000 0.000 1.254 53 C CB 0.161 27.901 27.740 -0.000 0.000 1.642 53 C HN -0.087 8.143 8.230 -0.000 0.000 0.530 54 V N 3.844 123.758 119.914 -0.000 0.000 3.623 54 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 54 V C 0.089 176.183 176.094 -0.000 0.000 1.248 54 V CA 1.730 64.030 62.300 -0.000 0.000 1.156 54 V CB 0.177 32.000 31.823 -0.000 0.000 0.870 54 V HN 0.465 8.655 8.190 -0.000 0.000 0.453 55 C N -0.550 118.750 119.300 -0.000 0.000 2.500 55 C HA 0.136 4.679 4.460 -0.000 -0.084 0.273 55 C C 0.795 175.785 174.990 -0.000 0.000 1.428 55 C CA 0.412 59.430 59.018 -0.000 0.000 1.766 55 C CB -2.130 25.610 27.740 -0.000 0.000 1.817 55 C HN -0.547 7.603 8.230 -0.000 0.080 0.543 56 K N -0.733 119.667 120.400 -0.000 0.000 2.209 56 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 56 K C 1.423 178.023 176.600 -0.000 0.000 1.048 56 K CA 2.037 58.324 56.287 -0.000 0.000 0.940 56 K CB -0.297 32.203 32.500 -0.000 0.000 0.729 56 K HN -0.591 7.608 8.250 -0.000 0.050 0.451 57 G N -0.935 107.865 108.800 -0.000 0.000 2.699 57 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.214 57 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.214 57 G C -0.173 174.727 174.900 -0.000 0.000 1.350 57 G CA 0.614 45.714 45.100 -0.000 0.000 0.873 57 G HN -0.587 7.680 8.290 -0.000 0.023 0.570 58 K N -0.127 120.273 120.400 -0.000 0.000 2.393 58 K HA 0.325 4.645 4.320 -0.000 0.000 0.241 58 K C 0.269 176.869 176.600 -0.000 0.000 1.055 58 K CA -0.934 55.353 56.287 -0.000 0.000 0.951 58 K CB 1.194 33.694 32.500 -0.000 0.000 1.285 58 K HN -0.074 8.176 8.250 -0.000 0.000 0.500 59 T N 0.165 114.719 114.554 -0.000 0.000 2.334 59 T HA -0.283 4.067 4.350 -0.000 0.000 0.224 59 T C -0.399 174.301 174.700 -0.000 0.000 1.464 59 T CA 3.115 65.216 62.100 -0.000 0.000 1.331 59 T CB 0.038 68.906 68.868 -0.000 0.000 0.874 59 T HN 0.066 8.306 8.240 -0.000 0.000 0.385 60 C N -1.073 118.227 119.300 -0.000 0.000 2.931 60 C HA 0.106 4.566 4.460 -0.000 0.000 0.380 60 C C -2.452 172.538 174.990 -0.000 0.000 0.876 60 C CA -0.661 58.357 59.018 -0.000 0.000 1.188 60 C CB -0.951 26.789 27.740 -0.000 0.000 1.500 60 C HN -0.149 8.081 8.230 -0.000 0.000 0.597 61 D N 4.459 124.859 120.400 -0.000 0.000 2.758 61 D HA 0.137 4.777 4.640 -0.000 0.000 0.262 61 D C 0.235 176.535 176.300 -0.000 0.000 1.113 61 D CA -0.916 53.084 54.000 -0.000 0.000 1.114 61 D CB 1.003 41.803 40.800 -0.000 0.000 1.363 61 D HN -0.400 7.970 8.370 -0.000 0.000 0.617 62 T N -1.234 113.320 114.554 -0.000 0.000 2.996 62 T HA -0.176 4.000 4.350 -0.000 0.174 0.271 62 T C 0.334 175.034 174.700 -0.000 0.000 1.126 62 T CA 3.242 65.342 62.100 -0.000 0.000 1.103 62 T CB -0.356 68.512 68.868 -0.000 0.000 0.870 62 T HN 0.225 8.465 8.240 -0.000 0.000 0.528 63 S N -2.398 113.302 115.700 -0.000 0.000 2.583 63 S HA 0.173 4.643 4.470 -0.000 0.000 0.239 63 S C -0.963 173.637 174.600 -0.000 0.000 0.966 63 S CA -0.129 58.071 58.200 -0.000 0.000 0.973 63 S CB 0.135 63.335 63.200 -0.000 0.000 0.794 63 S HN -0.313 8.297 8.310 -0.000 -0.300 0.463 64 C N -1.068 118.232 119.300 -0.000 0.000 3.162 64 C HA 0.223 4.683 4.460 -0.000 0.000 0.220 64 C C -0.956 174.034 174.990 -0.000 0.000 2.475 64 C CA 0.743 59.761 59.018 -0.000 0.000 1.361 64 C CB 1.098 28.838 27.740 -0.000 0.000 1.251 64 C HN 0.369 8.429 8.230 -0.000 0.170 0.734 65 C N -1.686 117.614 119.300 -0.000 0.000 3.294 65 C HA 0.412 4.872 4.460 -0.000 0.000 0.441 65 C C -0.336 174.654 174.990 -0.000 0.000 1.364 65 C CA 0.012 59.030 59.018 -0.000 0.000 2.059 65 C CB 1.985 29.725 27.740 -0.000 0.000 2.925 65 C HN 0.161 8.391 8.230 -0.000 0.000 0.633 66 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 66 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 66 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 66 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 66 Q HN 0.000 8.189 8.270 -0.000 0.081 0.481