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 3gjp_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSRMKQLEDK VEELLSKNYH LENEIARIKK LVGE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 0 S N -1.945 113.754 115.700 -0.002 0.000 2.656 0 S HA 0.435 4.905 4.470 0.000 0.000 0.265 0 S C 0.682 175.282 174.600 -0.001 0.000 1.110 0 S CA 0.295 58.494 58.200 -0.001 0.000 0.821 0 S CB 1.437 64.636 63.200 -0.001 0.000 1.099 0 S HN 1.088 nan 8.310 nan 0.000 0.471 1 R N -0.367 120.132 120.500 -0.001 0.000 2.091 1 R HA -0.099 4.241 4.340 0.000 0.000 0.238 1 R C 2.178 178.478 176.300 -0.000 0.000 1.136 1 R CA 2.072 58.172 56.100 -0.000 0.000 0.959 1 R CB -0.475 29.825 30.300 -0.000 0.000 0.856 1 R HN 0.662 nan 8.270 nan 0.000 0.437 2 M N 0.819 120.419 119.600 -0.001 0.000 2.175 2 M HA -0.091 4.389 4.480 0.000 0.000 0.264 2 M C 1.886 178.185 176.300 -0.001 0.000 1.063 2 M CA 1.754 57.054 55.300 -0.001 0.000 1.119 2 M CB -0.196 32.404 32.600 -0.001 0.000 1.377 2 M HN -0.078 nan 8.290 nan 0.000 0.415 3 K N -0.022 120.377 120.400 -0.001 0.000 2.057 3 K HA -0.108 4.212 4.320 0.000 0.000 0.206 3 K C 1.936 178.535 176.600 -0.002 0.000 1.050 3 K CA 1.805 58.090 56.287 -0.002 0.000 0.935 3 K CB -0.381 32.117 32.500 -0.002 0.000 0.715 3 K HN 0.595 nan 8.250 nan 0.000 0.439 4 Q N -0.284 119.515 119.800 -0.001 0.000 2.135 4 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 4 Q C 1.954 177.953 176.000 -0.000 0.000 0.981 4 Q CA 1.511 57.314 55.803 -0.001 0.000 0.856 4 Q CB -0.227 28.511 28.738 -0.000 0.000 0.902 4 Q HN 0.225 nan 8.270 nan 0.000 0.425 5 L N 1.147 122.370 121.223 0.000 0.000 2.027 5 L HA -0.154 4.186 4.340 0.000 0.000 0.206 5 L C 1.851 178.721 176.870 0.001 0.000 1.074 5 L CA 1.804 56.645 54.840 0.001 0.000 0.745 5 L CB -0.337 41.722 42.059 0.001 0.000 0.898 5 L HN 0.136 nan 8.230 nan 0.000 0.433 6 E N -0.591 119.609 120.200 -0.000 0.000 2.085 6 E HA -0.240 4.110 4.350 0.000 0.000 0.194 6 E C 1.745 178.344 176.600 -0.002 0.000 0.994 6 E CA 1.371 57.770 56.400 -0.001 0.000 0.801 6 E CB -0.151 29.547 29.700 -0.003 0.000 0.743 6 E HN 0.533 nan 8.360 nan 0.000 0.453 7 D N 0.660 121.059 120.400 -0.002 0.000 2.117 7 D HA -0.128 4.512 4.640 0.000 0.000 0.197 7 D C 1.705 178.005 176.300 -0.000 0.000 0.987 7 D CA 1.122 55.121 54.000 -0.002 0.000 0.829 7 D CB -0.081 40.717 40.800 -0.003 0.000 0.961 7 D HN 0.071 nan 8.370 nan 0.000 0.460 8 K N 0.125 120.526 120.400 0.001 0.000 2.097 8 K HA -0.040 4.280 4.320 0.000 0.000 0.205 8 K C 2.114 178.717 176.600 0.006 0.000 1.050 8 K CA 0.405 56.695 56.287 0.004 0.000 0.938 8 K CB 0.019 32.522 32.500 0.004 0.000 0.718 8 K HN -0.028 nan 8.250 nan 0.000 0.442 9 V N 1.470 121.387 119.914 0.005 0.000 2.358 9 V HA -0.234 3.886 4.120 0.000 0.000 0.246 9 V C 2.239 178.336 176.094 0.006 0.000 1.047 9 V CA 1.720 64.023 62.300 0.006 0.000 1.035 9 V CB -0.318 31.507 31.823 0.004 0.000 0.658 9 V HN 0.379 nan 8.190 nan 0.000 0.452 10 E N 0.052 120.252 120.200 0.001 0.000 2.058 10 E HA -0.305 4.045 4.350 0.000 0.000 0.194 10 E C 2.294 178.896 176.600 0.004 0.000 0.997 10 E CA 1.775 58.174 56.400 -0.002 0.000 0.801 10 E CB -0.107 29.589 29.700 -0.007 0.000 0.746 10 E HN 0.714 nan 8.360 nan 0.000 0.450 11 E N 0.329 120.532 120.200 0.006 0.000 2.077 11 E HA -0.203 4.147 4.350 0.000 0.000 0.193 11 E C 2.335 178.949 176.600 0.023 0.000 0.989 11 E CA 0.820 57.227 56.400 0.011 0.000 0.800 11 E CB -0.088 29.616 29.700 0.007 0.000 0.746 11 E HN 0.314 nan 8.360 nan 0.000 0.452 12 L N 0.563 121.800 121.223 0.023 0.000 2.013 12 L HA -0.248 4.092 4.340 0.000 0.000 0.212 12 L C 2.631 179.528 176.870 0.044 0.000 1.073 12 L CA 1.090 55.949 54.840 0.032 0.000 0.753 12 L CB -0.351 41.722 42.059 0.024 0.000 0.890 12 L HN 0.267 nan 8.230 nan 0.000 0.432 13 L N -1.445 119.800 121.223 0.036 0.000 2.056 13 L HA -0.207 4.133 4.340 0.000 0.000 0.207 13 L C 2.810 179.724 176.870 0.074 0.000 1.078 13 L CA 1.218 56.085 54.840 0.045 0.000 0.749 13 L CB -0.588 41.482 42.059 0.018 0.000 0.901 13 L HN 0.212 nan 8.230 nan 0.000 0.433 14 S N 0.042 115.777 115.700 0.057 0.000 2.353 14 S HA -0.220 4.250 4.470 0.000 0.000 0.222 14 S C 2.051 176.748 174.600 0.162 0.000 1.035 14 S CA 1.531 59.784 58.200 0.087 0.000 1.025 14 S CB -0.046 63.178 63.200 0.040 0.000 0.902 14 S HN 0.316 nan 8.310 nan 0.000 0.440 15 K N 0.746 121.216 120.400 0.118 0.000 2.063 15 K HA -0.134 4.186 4.320 0.000 0.000 0.208 15 K C 2.170 178.868 176.600 0.163 0.000 1.048 15 K CA 1.639 58.011 56.287 0.142 0.000 0.928 15 K CB -0.375 32.179 32.500 0.090 0.000 0.713 15 K HN 0.431 nan 8.250 nan 0.000 0.442 16 N N 0.612 119.388 118.700 0.127 0.000 2.069 16 N HA -0.245 4.495 4.740 0.000 0.000 0.191 16 N C 1.775 177.358 175.510 0.122 0.000 1.031 16 N CA 1.344 54.455 53.050 0.101 0.000 0.852 16 N CB -0.309 38.228 38.487 0.084 0.000 1.018 16 N HN 0.234 nan 8.380 nan 0.000 0.423 17 Y N 0.607 120.934 120.300 0.045 0.000 2.165 17 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 17 Y C 2.652 178.588 175.900 0.059 0.000 1.155 17 Y CA 2.324 60.450 58.100 0.042 0.000 1.164 17 Y CB -0.802 37.685 38.460 0.044 0.000 0.978 17 Y HN 0.380 nan 8.280 nan 0.000 0.513 18 H N 0.014 119.128 119.070 0.073 0.000 2.353 18 H HA -0.153 4.403 4.556 0.000 0.000 0.300 18 H C 2.035 177.317 175.328 -0.077 0.000 1.090 18 H CA 1.999 58.035 56.048 -0.019 0.000 1.327 18 H CB -0.236 29.558 29.762 0.053 0.000 1.383 18 H HN 0.441 nan 8.280 nan 0.000 0.508 19 L N 0.571 121.688 121.223 -0.176 0.000 2.141 19 L HA -0.124 4.216 4.340 0.000 0.000 0.209 19 L C 2.614 179.364 176.870 -0.200 0.000 1.094 19 L CA 1.001 55.706 54.840 -0.224 0.000 0.763 19 L CB -0.365 41.652 42.059 -0.069 0.000 0.908 19 L HN 0.363 nan 8.230 nan 0.000 0.437 20 E N 0.304 120.403 120.200 -0.168 0.000 2.058 20 E HA -0.273 4.077 4.350 0.000 0.000 0.194 20 E C 1.828 178.294 176.600 -0.224 0.000 0.997 20 E CA 1.680 57.980 56.400 -0.167 0.000 0.801 20 E CB -0.199 29.410 29.700 -0.151 0.000 0.746 20 E HN 0.455 nan 8.360 nan 0.000 0.450 21 N N 0.467 118.967 118.700 -0.333 0.000 2.104 21 N HA -0.189 4.551 4.740 0.000 0.000 0.190 21 N C 1.823 177.192 175.510 -0.234 0.000 1.024 21 N CA 1.144 54.007 53.050 -0.310 0.000 0.853 21 N CB 0.177 38.438 38.487 -0.376 0.000 1.008 21 N HN 0.042 nan 8.380 nan 0.000 0.424 22 E N 0.323 120.345 120.200 -0.296 0.000 2.051 22 E HA -0.170 4.180 4.350 0.000 0.000 0.192 22 E C 1.963 178.472 176.600 -0.151 0.000 0.991 22 E CA 0.701 56.956 56.400 -0.242 0.000 0.799 22 E CB -0.390 29.113 29.700 -0.328 0.000 0.748 22 E HN 0.439 nan 8.360 nan 0.000 0.449 23 I N 1.012 121.497 120.570 -0.141 0.000 2.394 23 I HA -0.186 3.984 4.170 0.000 0.000 0.251 23 I C 2.084 178.152 176.117 -0.081 0.000 1.136 23 I CA 1.061 62.304 61.300 -0.095 0.000 1.425 23 I CB -0.296 37.656 38.000 -0.080 0.000 1.079 23 I HN -0.005 nan 8.210 nan 0.000 0.425 24 A N 0.313 123.075 122.820 -0.097 0.000 1.902 24 A HA -0.171 4.149 4.320 0.000 0.000 0.217 24 A C 2.302 179.846 177.584 -0.065 0.000 1.181 24 A CA 1.279 53.269 52.037 -0.079 0.000 0.623 24 A CB -0.465 18.479 19.000 -0.093 0.000 0.818 24 A HN 0.302 nan 8.150 nan 0.000 0.443 25 R N -0.277 120.178 120.500 -0.074 0.000 2.092 25 R HA 0.054 4.394 4.340 0.000 0.000 0.231 25 R C 1.942 178.215 176.300 -0.044 0.000 1.119 25 R CA 1.117 57.184 56.100 -0.055 0.000 0.970 25 R CB -0.940 29.326 30.300 -0.057 0.000 0.864 25 R HN 0.642 nan 8.270 nan 0.000 0.440 26 I N 1.039 121.579 120.570 -0.050 0.000 2.202 26 I HA -0.266 3.905 4.170 0.000 0.000 0.242 26 I C 2.165 178.263 176.117 -0.032 0.000 1.091 26 I CA 1.358 62.635 61.300 -0.039 0.000 1.368 26 I CB -0.215 37.760 38.000 -0.042 0.000 1.058 26 I HN 0.099 nan 8.210 nan 0.000 0.410 27 K N 0.693 121.072 120.400 -0.035 0.000 2.113 27 K HA -0.262 4.058 4.320 0.000 0.000 0.208 27 K C 2.152 178.738 176.600 -0.024 0.000 1.047 27 K CA 1.544 57.814 56.287 -0.028 0.000 0.928 27 K CB -0.145 32.337 32.500 -0.031 0.000 0.716 27 K HN 0.166 nan 8.250 nan 0.000 0.446 28 K N 0.930 121.315 120.400 -0.025 0.000 2.057 28 K HA -0.087 4.233 4.320 0.000 0.000 0.207 28 K C 1.946 178.536 176.600 -0.017 0.000 1.049 28 K CA 1.002 57.277 56.287 -0.020 0.000 0.931 28 K CB -0.004 32.484 32.500 -0.021 0.000 0.714 28 K HN 0.052 nan 8.250 nan 0.000 0.440 29 L N 0.508 121.720 121.223 -0.018 0.000 2.131 29 L HA -0.146 4.194 4.340 0.000 0.000 0.210 29 L C 1.965 178.828 176.870 -0.013 0.000 1.092 29 L CA 0.953 55.784 54.840 -0.015 0.000 0.759 29 L CB -0.206 41.843 42.059 -0.015 0.000 0.903 29 L HN 0.161 nan 8.230 nan 0.000 0.435 30 V N -4.176 115.730 119.914 -0.014 0.000 3.621 30 V HA 0.453 4.573 4.120 0.000 0.000 0.285 30 V C 1.275 177.362 176.094 -0.011 0.000 1.346 30 V CA 0.251 62.543 62.300 -0.012 0.000 1.104 30 V CB -0.311 31.504 31.823 -0.013 0.000 0.913 30 V HN 0.450 nan 8.190 nan 0.000 0.432 31 G N 0.586 109.379 108.800 -0.012 0.000 2.198 31 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 31 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 31 G C -0.053 174.840 174.900 -0.011 0.000 1.025 31 G CA 0.797 45.891 45.100 -0.011 0.000 0.769 31 G HN 0.773 nan 8.290 nan 0.000 0.507 32 E N 0.000 120.192 120.200 -0.013 0.000 2.725 32 E HA 0.000 4.350 4.350 0.000 0.000 0.291 32 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 32 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440