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 2bni_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKGHHIC NELARIKKLL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 nan 56.100 nan 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 M N 0.691 120.290 119.600 -0.001 0.000 2.117 2 M HA -0.038 4.442 4.480 0.000 0.000 0.262 2 M C 2.039 178.338 176.300 -0.002 0.000 1.065 2 M CA 2.265 57.565 55.300 -0.001 0.000 1.114 2 M CB -1.004 31.596 32.600 -0.001 0.000 1.361 2 M HN 0.791 nan 8.290 nan 0.000 0.408 3 K N 0.274 120.673 120.400 -0.001 0.000 2.097 3 K HA -0.227 4.093 4.320 0.000 0.000 0.206 3 K C 2.111 178.710 176.600 -0.002 0.000 1.049 3 K CA 1.568 57.854 56.287 -0.001 0.000 0.933 3 K CB -0.061 32.438 32.500 -0.001 0.000 0.717 3 K HN 0.397 nan 8.250 nan 0.000 0.442 4 Q N 0.594 120.392 119.800 -0.003 0.000 2.079 4 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 4 Q C 2.043 178.041 176.000 -0.005 0.000 0.974 4 Q CA 1.587 57.388 55.803 -0.004 0.000 0.840 4 Q CB -0.048 28.688 28.738 -0.004 0.000 0.898 4 Q HN 0.393 nan 8.270 nan 0.000 0.430 5 I N 0.703 121.271 120.570 -0.004 0.000 2.163 5 I HA -0.312 3.858 4.170 0.000 0.000 0.243 5 I C 2.080 178.193 176.117 -0.005 0.000 1.085 5 I CA 1.649 62.946 61.300 -0.005 0.000 1.347 5 I CB -0.250 37.747 38.000 -0.004 0.000 1.044 5 I HN 0.291 nan 8.210 nan 0.000 0.408 6 E N 0.542 120.740 120.200 -0.004 0.000 2.110 6 E HA -0.227 4.123 4.350 0.000 0.000 0.193 6 E C 1.719 178.316 176.600 -0.005 0.000 0.988 6 E CA 1.329 57.726 56.400 -0.004 0.000 0.804 6 E CB -0.082 29.618 29.700 -0.001 0.000 0.745 6 E HN 0.447 nan 8.360 nan 0.000 0.458 7 D N 0.410 120.807 120.400 -0.005 0.000 2.144 7 D HA -0.135 4.505 4.640 0.000 0.000 0.200 7 D C 1.831 178.125 176.300 -0.010 0.000 0.978 7 D CA 0.969 54.965 54.000 -0.006 0.000 0.833 7 D CB -0.040 40.757 40.800 -0.005 0.000 0.961 7 D HN -0.061 nan 8.370 nan 0.000 0.470 8 K N 0.699 121.093 120.400 -0.010 0.000 2.097 8 K HA 0.018 4.338 4.320 0.000 0.000 0.205 8 K C 2.028 178.618 176.600 -0.017 0.000 1.050 8 K CA 0.657 56.936 56.287 -0.013 0.000 0.938 8 K CB -0.420 32.074 32.500 -0.011 0.000 0.718 8 K HN 0.112 nan 8.250 nan 0.000 0.442 9 L N 0.338 121.552 121.223 -0.016 0.000 2.093 9 L HA -0.103 4.237 4.340 0.000 0.000 0.208 9 L C 2.316 179.169 176.870 -0.028 0.000 1.085 9 L CA 1.382 56.209 54.840 -0.021 0.000 0.755 9 L CB -0.340 41.711 42.059 -0.014 0.000 0.904 9 L HN 0.254 nan 8.230 nan 0.000 0.435 10 E N 0.458 120.646 120.200 -0.021 0.000 2.107 10 E HA -0.250 4.100 4.350 0.000 0.000 0.191 10 E C 1.998 178.578 176.600 -0.034 0.000 0.982 10 E CA 1.142 57.529 56.400 -0.022 0.000 0.809 10 E CB 0.049 29.745 29.700 -0.007 0.000 0.756 10 E HN 0.365 nan 8.360 nan 0.000 0.459 11 E N -0.064 120.119 120.200 -0.028 0.000 2.058 11 E HA -0.201 4.149 4.350 0.000 0.000 0.194 11 E C 2.024 178.597 176.600 -0.045 0.000 0.997 11 E CA 1.517 57.898 56.400 -0.031 0.000 0.801 11 E CB -0.168 29.518 29.700 -0.024 0.000 0.746 11 E HN 0.377 nan 8.360 nan 0.000 0.450 12 I N 0.818 121.360 120.570 -0.047 0.000 2.252 12 I HA -0.287 3.883 4.170 0.000 0.000 0.245 12 I C 2.418 178.474 176.117 -0.102 0.000 1.102 12 I CA 0.699 61.966 61.300 -0.055 0.000 1.385 12 I CB -0.186 37.789 38.000 -0.042 0.000 1.064 12 I HN 0.204 nan 8.210 nan 0.000 0.414 13 L N -0.011 121.132 121.223 -0.133 0.000 1.990 13 L HA -0.283 4.057 4.340 0.000 0.000 0.213 13 L C 2.655 179.257 176.870 -0.447 0.000 1.072 13 L CA 1.677 56.350 54.840 -0.278 0.000 0.755 13 L CB -0.570 41.377 42.059 -0.187 0.000 0.889 13 L HN 0.230 nan 8.230 nan 0.000 0.432 14 S N -0.691 114.882 115.700 -0.212 0.000 2.387 14 S HA -0.146 4.324 4.470 0.000 0.000 0.226 14 S C 2.374 176.946 174.600 -0.047 0.000 1.026 14 S CA 1.428 59.565 58.200 -0.105 0.000 0.972 14 S CB -0.268 62.928 63.200 -0.007 0.000 0.814 14 S HN 0.502 nan 8.310 nan 0.000 0.477 15 K N 1.473 121.845 120.400 -0.047 0.000 2.148 15 K HA 0.141 4.461 4.320 0.000 0.000 0.204 15 K C 2.241 178.866 176.600 0.041 0.000 1.050 15 K CA 1.321 57.622 56.287 0.023 0.000 0.942 15 K CB -1.618 30.887 32.500 0.009 0.000 0.724 15 K HN 0.439 nan 8.250 nan 0.000 0.446 16 G N 0.244 109.006 108.800 -0.064 0.000 2.422 16 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 16 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 16 G C 1.625 176.537 174.900 0.020 0.000 1.146 16 G CA 1.187 46.257 45.100 -0.050 0.000 0.769 16 G HN 0.830 nan 8.290 nan 0.000 0.547 17 H N -1.232 117.867 119.070 0.048 0.000 2.352 17 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 17 H C 2.379 177.741 175.328 0.057 0.000 1.097 17 H CA 1.366 57.440 56.048 0.043 0.000 1.311 17 H CB -0.056 29.732 29.762 0.043 0.000 1.377 17 H HN 0.538 nan 8.280 nan 0.000 0.504 18 H N 0.802 119.937 119.070 0.109 0.000 2.321 18 H HA -0.094 4.463 4.556 0.000 0.000 0.300 18 H C 2.130 177.483 175.328 0.042 0.000 1.087 18 H CA 1.691 57.776 56.048 0.060 0.000 1.319 18 H CB -0.311 29.471 29.762 0.034 0.000 1.379 18 H HN 0.263 nan 8.280 nan 0.000 0.501 19 I N -0.512 120.035 120.570 -0.038 0.000 2.264 19 I HA -0.364 3.806 4.170 0.000 0.000 0.248 19 I C 2.422 178.490 176.117 -0.082 0.000 1.111 19 I CA 1.105 62.349 61.300 -0.094 0.000 1.382 19 I CB -0.381 37.617 38.000 -0.003 0.000 1.060 19 I HN 0.433 nan 8.210 nan 0.000 0.418 20 C N 0.671 119.960 119.300 -0.017 0.000 2.446 20 C HA -0.161 4.299 4.460 0.000 0.000 0.277 20 C C 3.180 178.147 174.990 -0.037 0.000 1.275 20 C CA 1.436 60.452 59.018 -0.005 0.000 1.727 20 C CB -2.099 25.670 27.740 0.048 0.000 2.010 20 C HN 0.684 nan 8.230 nan 0.000 0.486 21 N N 0.843 119.511 118.700 -0.054 0.000 2.120 21 N HA -0.180 4.560 4.740 0.000 0.000 0.188 21 N C 1.655 177.100 175.510 -0.107 0.000 1.024 21 N CA 1.624 54.635 53.050 -0.066 0.000 0.852 21 N CB -0.576 37.884 38.487 -0.045 0.000 1.003 21 N HN 0.630 nan 8.380 nan 0.000 0.424 22 E N 0.311 120.393 120.200 -0.198 0.000 2.110 22 E HA -0.039 4.311 4.350 0.000 0.000 0.193 22 E C 2.142 178.687 176.600 -0.091 0.000 0.988 22 E CA 0.645 56.941 56.400 -0.174 0.000 0.804 22 E CB -0.209 29.341 29.700 -0.251 0.000 0.745 22 E HN 0.682 nan 8.360 nan 0.000 0.458 23 L N 0.378 121.556 121.223 -0.075 0.000 2.156 23 L HA -0.073 4.267 4.340 0.000 0.000 0.208 23 L C 2.544 179.394 176.870 -0.033 0.000 1.095 23 L CA 0.802 55.616 54.840 -0.044 0.000 0.770 23 L CB -0.478 41.562 42.059 -0.032 0.000 0.914 23 L HN 0.046 nan 8.230 nan 0.000 0.439 24 A N 0.360 123.159 122.820 -0.035 0.000 1.902 24 A HA -0.259 4.061 4.320 0.000 0.000 0.217 24 A C 2.424 179.994 177.584 -0.024 0.000 1.181 24 A CA 1.863 53.885 52.037 -0.025 0.000 0.623 24 A CB -0.560 18.426 19.000 -0.023 0.000 0.818 24 A HN 0.346 nan 8.150 nan 0.000 0.443 25 R N -0.359 120.123 120.500 -0.031 0.000 2.073 25 R HA -0.078 4.262 4.340 0.000 0.000 0.234 25 R C 1.958 178.246 176.300 -0.020 0.000 1.134 25 R CA 1.794 57.879 56.100 -0.024 0.000 0.952 25 R CB -0.401 29.881 30.300 -0.029 0.000 0.850 25 R HN 0.536 nan 8.270 nan 0.000 0.433 26 I N 0.917 121.473 120.570 -0.023 0.000 2.226 26 I HA -0.292 3.878 4.170 0.000 0.000 0.245 26 I C 2.599 178.709 176.117 -0.013 0.000 1.100 26 I CA 1.397 62.686 61.300 -0.017 0.000 1.374 26 I CB -0.271 37.717 38.000 -0.019 0.000 1.057 26 I HN 0.273 nan 8.210 nan 0.000 0.413 27 K N 1.485 121.877 120.400 -0.014 0.000 2.009 27 K HA -0.287 4.033 4.320 0.000 0.000 0.210 27 K C 2.221 178.816 176.600 -0.009 0.000 1.049 27 K CA 1.902 58.183 56.287 -0.010 0.000 0.929 27 K CB -0.090 32.403 32.500 -0.011 0.000 0.714 27 K HN 0.042 nan 8.250 nan 0.000 0.440 28 K N 0.689 121.083 120.400 -0.009 0.000 2.063 28 K HA -0.130 4.190 4.320 0.000 0.000 0.208 28 K C 2.084 178.680 176.600 -0.006 0.000 1.048 28 K CA 1.565 57.847 56.287 -0.008 0.000 0.928 28 K CB -0.123 32.372 32.500 -0.008 0.000 0.713 28 K HN 0.178 nan 8.250 nan 0.000 0.442 29 L N 0.965 122.184 121.223 -0.007 0.000 2.083 29 L HA -0.128 4.212 4.340 0.000 0.000 0.209 29 L C 1.362 178.229 176.870 -0.004 0.000 1.083 29 L CA 0.575 55.412 54.840 -0.005 0.000 0.752 29 L CB -0.647 41.409 42.059 -0.005 0.000 0.899 29 L HN 0.157 nan 8.230 nan 0.000 0.433 30 L N 0.000 121.220 121.223 -0.005 0.000 2.949 30 L HA 0.000 4.340 4.340 0.000 0.000 0.249 30 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 30 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502