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_B DATA FIRST_RESID -1 DATA SEQUENCE GSRMKQLEDK VEELLSKNYH LENEIARIKK LVGER 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 0.000 174.900 174.900 0.001 0.000 0.946 -1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 0 S N -0.407 115.293 115.700 0.001 0.000 2.580 0 S HA 0.290 4.760 4.470 0.000 0.000 0.266 0 S C 1.518 176.119 174.600 0.001 0.000 1.354 0 S CA -0.248 57.953 58.200 0.001 0.000 1.008 0 S CB 1.612 64.812 63.200 0.001 0.000 0.898 0 S HN 0.389 nan 8.310 nan 0.000 0.555 1 R N -0.201 120.300 120.500 0.001 0.000 2.127 1 R HA -0.122 4.218 4.340 0.000 0.000 0.238 1 R C 2.256 178.557 176.300 0.002 0.000 1.134 1 R CA 1.637 57.738 56.100 0.002 0.000 0.975 1 R CB -0.521 29.780 30.300 0.002 0.000 0.865 1 R HN 0.675 nan 8.270 nan 0.000 0.447 2 M N 1.270 120.871 119.600 0.001 0.000 2.065 2 M HA -0.219 4.261 4.480 0.000 0.000 0.259 2 M C 2.209 178.510 176.300 0.001 0.000 1.069 2 M CA 1.774 57.075 55.300 0.001 0.000 1.110 2 M CB -0.164 32.437 32.600 0.001 0.000 1.328 2 M HN -0.125 nan 8.290 nan 0.000 0.405 3 K N -0.506 119.895 120.400 0.001 0.000 2.063 3 K HA -0.237 4.083 4.320 0.000 0.000 0.208 3 K C 1.938 178.538 176.600 0.002 0.000 1.048 3 K CA 1.939 58.227 56.287 0.001 0.000 0.928 3 K CB -0.210 32.290 32.500 0.001 0.000 0.713 3 K HN 0.559 nan 8.250 nan 0.000 0.442 4 Q N 0.402 120.204 119.800 0.002 0.000 2.096 4 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 4 Q C 2.270 178.272 176.000 0.003 0.000 0.982 4 Q CA 1.612 57.417 55.803 0.003 0.000 0.850 4 Q CB -0.105 28.635 28.738 0.003 0.000 0.901 4 Q HN 0.336 nan 8.270 nan 0.000 0.422 5 L N 0.352 121.577 121.223 0.003 0.000 2.141 5 L HA -0.173 4.167 4.340 0.000 0.000 0.209 5 L C 2.086 178.959 176.870 0.004 0.000 1.094 5 L CA 1.054 55.897 54.840 0.004 0.000 0.763 5 L CB -0.334 41.727 42.059 0.004 0.000 0.908 5 L HN 0.246 nan 8.230 nan 0.000 0.437 6 E N 0.103 120.304 120.200 0.003 0.000 2.072 6 E HA -0.208 4.142 4.350 0.000 0.000 0.191 6 E C 1.718 178.320 176.600 0.003 0.000 0.985 6 E CA 1.205 57.606 56.400 0.003 0.000 0.801 6 E CB -0.031 29.670 29.700 0.001 0.000 0.750 6 E HN 0.425 nan 8.360 nan 0.000 0.452 7 D N 0.902 121.304 120.400 0.003 0.000 2.104 7 D HA -0.152 4.488 4.640 0.000 0.000 0.194 7 D C 1.716 178.021 176.300 0.007 0.000 0.994 7 D CA 1.208 55.211 54.000 0.004 0.000 0.830 7 D CB -0.103 40.700 40.800 0.004 0.000 0.959 7 D HN 0.060 nan 8.370 nan 0.000 0.452 8 K N 0.157 120.561 120.400 0.008 0.000 2.097 8 K HA -0.063 4.257 4.320 0.000 0.000 0.206 8 K C 2.144 178.752 176.600 0.013 0.000 1.049 8 K CA 0.441 56.734 56.287 0.010 0.000 0.933 8 K CB -0.113 32.393 32.500 0.009 0.000 0.717 8 K HN -0.030 nan 8.250 nan 0.000 0.442 9 V N 1.738 121.658 119.914 0.011 0.000 2.407 9 V HA -0.240 3.880 4.120 0.000 0.000 0.248 9 V C 1.953 178.054 176.094 0.013 0.000 1.055 9 V CA 1.720 64.027 62.300 0.011 0.000 1.049 9 V CB -0.353 31.475 31.823 0.008 0.000 0.662 9 V HN 0.337 nan 8.190 nan 0.000 0.455 10 E N -0.222 119.983 120.200 0.009 0.000 2.058 10 E HA -0.313 4.037 4.350 0.000 0.000 0.194 10 E C 2.222 178.833 176.600 0.019 0.000 0.997 10 E CA 1.630 58.035 56.400 0.008 0.000 0.801 10 E CB -0.117 29.585 29.700 0.004 0.000 0.746 10 E HN 0.587 nan 8.360 nan 0.000 0.450 11 E N 0.951 121.165 120.200 0.023 0.000 2.110 11 E HA -0.152 4.198 4.350 0.000 0.000 0.193 11 E C 1.969 178.597 176.600 0.047 0.000 0.988 11 E CA 0.814 57.234 56.400 0.034 0.000 0.804 11 E CB -0.111 29.606 29.700 0.027 0.000 0.745 11 E HN 0.185 nan 8.360 nan 0.000 0.458 12 L N -0.161 121.084 121.223 0.037 0.000 2.141 12 L HA -0.138 4.203 4.340 0.000 0.000 0.209 12 L C 2.364 179.265 176.870 0.052 0.000 1.094 12 L CA 0.683 55.547 54.840 0.042 0.000 0.763 12 L CB -0.314 41.763 42.059 0.029 0.000 0.908 12 L HN 0.224 nan 8.230 nan 0.000 0.437 13 L N -1.138 120.110 121.223 0.042 0.000 2.017 13 L HA -0.229 4.111 4.340 0.000 0.000 0.208 13 L C 2.860 179.774 176.870 0.074 0.000 1.073 13 L CA 1.449 56.314 54.840 0.042 0.000 0.745 13 L CB -0.605 41.462 42.059 0.013 0.000 0.894 13 L HN 0.270 nan 8.230 nan 0.000 0.432 14 S N -0.216 115.534 115.700 0.082 0.000 2.353 14 S HA -0.195 4.275 4.470 0.000 0.000 0.222 14 S C 2.163 176.932 174.600 0.282 0.000 1.035 14 S CA 1.264 59.563 58.200 0.164 0.000 1.025 14 S CB -0.034 63.260 63.200 0.156 0.000 0.902 14 S HN 0.223 nan 8.310 nan 0.000 0.440 15 K N 1.286 121.800 120.400 0.190 0.000 2.032 15 K HA -0.031 4.289 4.320 0.000 0.000 0.209 15 K C 2.056 178.748 176.600 0.153 0.000 1.048 15 K CA 1.566 57.956 56.287 0.172 0.000 0.927 15 K CB -1.193 31.363 32.500 0.094 0.000 0.712 15 K HN 0.398 nan 8.250 nan 0.000 0.441 16 N N 0.247 119.015 118.700 0.114 0.000 2.166 16 N HA -0.173 4.567 4.740 0.000 0.000 0.186 16 N C 1.672 177.228 175.510 0.075 0.000 1.019 16 N CA 0.875 53.973 53.050 0.080 0.000 0.856 16 N CB -0.274 38.252 38.487 0.064 0.000 0.993 16 N HN 0.220 nan 8.380 nan 0.000 0.426 17 Y N 0.534 120.807 120.300 -0.045 0.000 2.097 17 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 17 Y C 1.989 177.778 175.900 -0.185 0.000 1.152 17 Y CA 2.129 60.137 58.100 -0.154 0.000 1.136 17 Y CB -0.696 37.601 38.460 -0.271 0.000 0.975 17 Y HN 0.304 nan 8.280 nan 0.000 0.498 18 H N -1.268 117.772 119.070 -0.050 0.000 2.428 18 H HA -0.079 4.477 4.556 0.000 0.000 0.296 18 H C 1.937 177.193 175.328 -0.120 0.000 1.062 18 H CA 1.321 57.285 56.048 -0.141 0.000 1.350 18 H CB -0.219 29.547 29.762 0.008 0.000 1.403 18 H HN 0.385 nan 8.280 nan 0.000 0.533 19 L N 1.098 122.348 121.223 0.045 0.000 2.027 19 L HA -0.113 4.227 4.340 0.000 0.000 0.206 19 L C 1.886 178.734 176.870 -0.037 0.000 1.074 19 L CA 1.672 56.520 54.840 0.012 0.000 0.745 19 L CB -0.412 41.664 42.059 0.028 0.000 0.898 19 L HN 0.210 nan 8.230 nan 0.000 0.433 20 E N -0.217 119.946 120.200 -0.063 0.000 2.065 20 E HA -0.276 4.074 4.350 0.000 0.000 0.201 20 E C 1.872 178.402 176.600 -0.118 0.000 1.016 20 E CA 1.617 57.967 56.400 -0.082 0.000 0.818 20 E CB -0.321 29.329 29.700 -0.084 0.000 0.749 20 E HN 0.550 nan 8.360 nan 0.000 0.453 21 N N 0.616 119.190 118.700 -0.210 0.000 2.205 21 N HA -0.181 4.559 4.740 0.000 0.000 0.186 21 N C 1.736 177.180 175.510 -0.109 0.000 1.015 21 N CA 1.096 54.022 53.050 -0.206 0.000 0.862 21 N CB -0.168 38.111 38.487 -0.347 0.000 0.986 21 N HN 0.179 nan 8.380 nan 0.000 0.429 22 E N 0.637 120.791 120.200 -0.077 0.000 2.122 22 E HA 0.115 4.465 4.350 0.000 0.000 0.190 22 E C 1.921 178.502 176.600 -0.032 0.000 0.977 22 E CA 0.367 56.744 56.400 -0.039 0.000 0.820 22 E CB -0.152 29.538 29.700 -0.017 0.000 0.770 22 E HN 0.269 nan 8.360 nan 0.000 0.462 23 I N 0.744 121.294 120.570 -0.034 0.000 2.127 23 I HA -0.323 3.847 4.170 0.000 0.000 0.241 23 I C 2.397 178.497 176.117 -0.028 0.000 1.075 23 I CA 1.386 62.670 61.300 -0.026 0.000 1.334 23 I CB -0.467 37.519 38.000 -0.024 0.000 1.040 23 I HN 0.198 nan 8.210 nan 0.000 0.405 24 A N 0.487 123.283 122.820 -0.039 0.000 1.908 24 A HA -0.276 4.044 4.320 0.000 0.000 0.218 24 A C 2.451 180.017 177.584 -0.030 0.000 1.181 24 A CA 2.028 54.043 52.037 -0.036 0.000 0.627 24 A CB -0.717 18.254 19.000 -0.048 0.000 0.818 24 A HN 0.393 nan 8.150 nan 0.000 0.445 25 R N -0.514 119.967 120.500 -0.033 0.000 2.075 25 R HA -0.099 4.241 4.340 0.000 0.000 0.232 25 R C 1.842 178.131 176.300 -0.017 0.000 1.126 25 R CA 1.673 57.758 56.100 -0.025 0.000 0.963 25 R CB -0.263 30.022 30.300 -0.025 0.000 0.858 25 R HN 0.456 nan 8.270 nan 0.000 0.435 26 I N 1.369 121.929 120.570 -0.017 0.000 2.252 26 I HA -0.217 3.953 4.170 0.000 0.000 0.245 26 I C 2.368 178.478 176.117 -0.011 0.000 1.102 26 I CA 1.296 62.588 61.300 -0.012 0.000 1.385 26 I CB -1.163 36.830 38.000 -0.011 0.000 1.064 26 I HN 0.253 nan 8.210 nan 0.000 0.414 27 K N 1.423 121.815 120.400 -0.013 0.000 2.063 27 K HA -0.251 4.069 4.320 0.000 0.000 0.208 27 K C 2.215 178.809 176.600 -0.010 0.000 1.048 27 K CA 1.752 58.033 56.287 -0.011 0.000 0.928 27 K CB 0.008 32.501 32.500 -0.012 0.000 0.713 27 K HN 0.119 nan 8.250 nan 0.000 0.442 28 K N 0.592 120.985 120.400 -0.012 0.000 2.026 28 K HA -0.178 4.142 4.320 0.000 0.000 0.208 28 K C 2.175 178.770 176.600 -0.008 0.000 1.048 28 K CA 1.293 57.575 56.287 -0.010 0.000 0.929 28 K CB -0.225 32.268 32.500 -0.011 0.000 0.713 28 K HN 0.100 nan 8.250 nan 0.000 0.439 29 L N 0.684 121.903 121.223 -0.008 0.000 2.013 29 L HA -0.180 4.160 4.340 0.000 0.000 0.212 29 L C 2.186 179.053 176.870 -0.005 0.000 1.073 29 L CA 2.014 56.850 54.840 -0.006 0.000 0.753 29 L CB -0.444 41.611 42.059 -0.007 0.000 0.890 29 L HN 0.275 nan 8.230 nan 0.000 0.432 30 V N -2.712 117.199 119.914 -0.006 0.000 2.426 30 V HA 0.431 4.551 4.120 0.000 0.000 0.242 30 V C 1.592 177.683 176.094 -0.004 0.000 1.036 30 V CA 0.620 62.917 62.300 -0.005 0.000 1.044 30 V CB -1.188 30.632 31.823 -0.005 0.000 0.688 30 V HN 0.739 nan 8.190 nan 0.000 0.462 31 G N 0.924 109.721 108.800 -0.005 0.000 2.633 31 G HA2 -0.209 3.751 3.960 0.000 0.000 0.263 31 G HA3 -0.209 3.751 3.960 0.000 0.000 0.263 31 G C -0.336 174.562 174.900 -0.004 0.000 1.310 31 G CA 0.320 45.417 45.100 -0.005 0.000 0.914 31 G HN 0.785 nan 8.290 nan 0.000 0.569 32 E N 0.593 120.791 120.200 -0.003 0.000 2.345 32 E HA 0.376 4.726 4.350 0.000 0.000 0.259 32 E C 1.271 177.869 176.600 -0.003 0.000 1.117 32 E CA -0.468 55.930 56.400 -0.003 0.000 0.913 32 E CB 0.721 30.420 29.700 -0.003 0.000 1.057 32 E HN 0.527 nan 8.360 nan 0.000 0.432 33 R N 0.000 120.499 120.500 -0.002 0.000 0.000 33 R HA 0.000 4.340 4.340 0.000 0.000 0.000 33 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 33 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 33 R HN 0.000 nan 8.270 nan 0.000 0.000