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 3nmd_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSLRDLQYAL QEKIEELRQR DALIDELELE LDQKDELIQX LQNELDKYRS DATA SEQUENCE VIR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.907 174.900 0.012 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 S N 0.985 116.692 115.700 0.012 0.000 2.368 3 S HA 0.005 4.476 4.470 0.002 0.000 0.224 3 S C 2.378 176.991 174.600 0.021 0.000 1.029 3 S CA 1.633 59.842 58.200 0.015 0.000 0.988 3 S CB -0.432 62.776 63.200 0.012 0.000 0.838 3 S HN 0.719 nan 8.310 nan 0.000 0.462 4 L N 2.311 123.546 121.223 0.019 0.000 1.997 4 L HA -0.127 4.215 4.340 0.002 0.000 0.216 4 L C 2.624 179.513 176.870 0.032 0.000 1.074 4 L CA 1.847 56.700 54.840 0.022 0.000 0.763 4 L CB -0.631 41.438 42.059 0.017 0.000 0.890 4 L HN 0.136 nan 8.230 nan 0.000 0.434 5 R N -0.029 120.491 120.500 0.033 0.000 2.081 5 R HA -0.136 4.205 4.340 0.002 0.000 0.235 5 R C 1.995 178.340 176.300 0.076 0.000 1.131 5 R CA 1.531 57.660 56.100 0.048 0.000 0.960 5 R CB -1.176 29.144 30.300 0.033 0.000 0.856 5 R HN 0.520 nan 8.270 nan 0.000 0.436 6 D N 0.913 121.348 120.400 0.059 0.000 2.104 6 D HA -0.133 4.509 4.640 0.002 0.000 0.194 6 D C 2.146 178.507 176.300 0.102 0.000 0.994 6 D CA 0.932 54.979 54.000 0.078 0.000 0.830 6 D CB -0.236 40.591 40.800 0.046 0.000 0.959 6 D HN 0.170 nan 8.370 nan 0.000 0.452 7 L N 0.501 121.763 121.223 0.065 0.000 2.056 7 L HA -0.194 4.147 4.340 0.002 0.000 0.207 7 L C 2.605 179.501 176.870 0.045 0.000 1.078 7 L CA 1.122 55.991 54.840 0.048 0.000 0.749 7 L CB -0.358 41.718 42.059 0.029 0.000 0.901 7 L HN 0.027 nan 8.230 nan 0.000 0.433 8 Q N -1.103 118.730 119.800 0.054 0.000 2.050 8 Q HA -0.269 4.073 4.340 0.002 0.000 0.202 8 Q C 2.123 178.148 176.000 0.042 0.000 0.980 8 Q CA 2.008 57.835 55.803 0.041 0.000 0.840 8 Q CB -0.343 28.424 28.738 0.048 0.000 0.898 8 Q HN 0.448 nan 8.270 nan 0.000 0.424 9 Y N 0.918 121.218 120.300 0.000 0.000 2.181 9 Y HA -0.240 4.310 4.550 0.001 0.000 0.288 9 Y C 2.197 178.098 175.900 0.000 0.000 1.146 9 Y CA 1.371 59.471 58.100 0.000 0.000 1.164 9 Y CB -0.322 38.138 38.460 0.000 0.000 0.982 9 Y HN 0.092 nan 8.280 nan 0.000 0.515 10 A N -0.107 122.723 122.820 0.016 0.000 1.898 10 A HA -0.163 4.159 4.320 0.002 0.000 0.216 10 A C 2.145 179.655 177.584 -0.123 0.000 1.181 10 A CA 1.664 53.675 52.037 -0.043 0.000 0.620 10 A CB -1.149 17.879 19.000 0.047 0.000 0.819 10 A HN 0.523 nan 8.150 nan 0.000 0.442 11 L N -0.047 121.123 121.223 -0.088 0.000 1.994 11 L HA -0.202 4.140 4.340 0.002 0.000 0.208 11 L C 2.608 179.402 176.870 -0.128 0.000 1.071 11 L CA 2.720 57.511 54.840 -0.081 0.000 0.745 11 L CB -0.911 41.120 42.059 -0.046 0.000 0.892 11 L HN 0.631 nan 8.230 nan 0.000 0.431 12 Q N -0.619 119.078 119.800 -0.172 0.000 2.096 12 Q HA -0.301 4.040 4.340 0.002 0.000 0.204 12 Q C 2.199 178.042 176.000 -0.261 0.000 0.982 12 Q CA 2.226 57.912 55.803 -0.194 0.000 0.850 12 Q CB -0.314 28.308 28.738 -0.193 0.000 0.901 12 Q HN 0.702 nan 8.270 nan 0.000 0.422 13 E N -0.160 119.780 120.200 -0.434 0.000 2.058 13 E HA -0.233 4.119 4.350 0.002 0.000 0.194 13 E C 1.847 178.343 176.600 -0.174 0.000 0.997 13 E CA 1.171 57.349 56.400 -0.370 0.000 0.801 13 E CB 0.119 29.540 29.700 -0.465 0.000 0.746 13 E HN 0.195 nan 8.360 nan 0.000 0.450 14 K N 0.391 120.708 120.400 -0.138 0.000 2.097 14 K HA -0.112 4.209 4.320 0.002 0.000 0.206 14 K C 2.223 178.783 176.600 -0.067 0.000 1.049 14 K CA 0.946 57.186 56.287 -0.079 0.000 0.933 14 K CB -0.321 32.143 32.500 -0.059 0.000 0.717 14 K HN 0.335 nan 8.250 nan 0.000 0.442 15 I N 0.867 121.391 120.570 -0.076 0.000 2.226 15 I HA -0.261 3.910 4.170 0.002 0.000 0.245 15 I C 2.460 178.546 176.117 -0.053 0.000 1.100 15 I CA 1.178 62.444 61.300 -0.057 0.000 1.374 15 I CB -0.198 37.769 38.000 -0.056 0.000 1.057 15 I HN 0.131 nan 8.210 nan 0.000 0.413 16 E N 1.442 121.602 120.200 -0.068 0.000 2.106 16 E HA -0.231 4.120 4.350 0.002 0.000 0.192 16 E C 1.922 178.499 176.600 -0.038 0.000 0.984 16 E CA 1.508 57.877 56.400 -0.051 0.000 0.806 16 E CB -0.059 29.605 29.700 -0.060 0.000 0.750 16 E HN 0.433 nan 8.360 nan 0.000 0.458 17 E N -0.114 120.060 120.200 -0.043 0.000 2.110 17 E HA -0.141 4.210 4.350 0.002 0.000 0.193 17 E C 2.167 178.753 176.600 -0.022 0.000 0.988 17 E CA 1.079 57.462 56.400 -0.029 0.000 0.804 17 E CB -0.126 29.556 29.700 -0.029 0.000 0.745 17 E HN 0.304 nan 8.360 nan 0.000 0.458 18 L N 0.507 121.714 121.223 -0.026 0.000 2.046 18 L HA -0.170 4.171 4.340 0.002 0.000 0.208 18 L C 2.577 179.437 176.870 -0.016 0.000 1.077 18 L CA 1.098 55.926 54.840 -0.020 0.000 0.747 18 L CB -0.272 41.775 42.059 -0.021 0.000 0.896 18 L HN 0.071 nan 8.230 nan 0.000 0.432 19 R N -0.360 120.129 120.500 -0.018 0.000 2.092 19 R HA -0.163 4.178 4.340 0.002 0.000 0.231 19 R C 2.266 178.560 176.300 -0.011 0.000 1.119 19 R CA 1.260 57.352 56.100 -0.015 0.000 0.970 19 R CB -0.256 30.035 30.300 -0.016 0.000 0.864 19 R HN 0.514 nan 8.270 nan 0.000 0.440 20 Q N -0.125 119.668 119.800 -0.012 0.000 2.046 20 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 20 Q C 2.139 178.135 176.000 -0.007 0.000 0.975 20 Q CA 1.231 57.029 55.803 -0.008 0.000 0.836 20 Q CB -0.068 28.665 28.738 -0.007 0.000 0.896 20 Q HN 0.047 nan 8.270 nan 0.000 0.428 21 R N 0.933 121.428 120.500 -0.008 0.000 2.096 21 R HA -0.146 4.195 4.340 0.002 0.000 0.240 21 R C 1.673 177.970 176.300 -0.006 0.000 1.139 21 R CA 1.712 57.808 56.100 -0.006 0.000 0.952 21 R CB -0.456 29.840 30.300 -0.008 0.000 0.854 21 R HN 0.286 nan 8.270 nan 0.000 0.436 22 D N -0.453 119.943 120.400 -0.007 0.000 2.144 22 D HA -0.086 4.555 4.640 0.002 0.000 0.199 22 D C 1.656 177.953 176.300 -0.005 0.000 0.984 22 D CA 1.555 55.551 54.000 -0.006 0.000 0.834 22 D CB -0.246 40.549 40.800 -0.007 0.000 0.955 22 D HN 0.290 nan 8.370 nan 0.000 0.465 23 A N 0.640 123.457 122.820 -0.005 0.000 1.898 23 A HA -0.123 4.198 4.320 0.002 0.000 0.216 23 A C 2.098 179.681 177.584 -0.003 0.000 1.181 23 A CA 0.880 52.915 52.037 -0.004 0.000 0.620 23 A CB -0.603 18.395 19.000 -0.004 0.000 0.819 23 A HN 0.247 nan 8.150 nan 0.000 0.442 24 L N 0.196 121.417 121.223 -0.003 0.000 2.017 24 L HA -0.103 4.238 4.340 0.002 0.000 0.208 24 L C 2.194 179.063 176.870 -0.002 0.000 1.073 24 L CA 1.720 56.559 54.840 -0.002 0.000 0.745 24 L CB -0.642 41.416 42.059 -0.002 0.000 0.894 24 L HN 0.435 nan 8.230 nan 0.000 0.432 25 I N -0.155 120.414 120.570 -0.002 0.000 2.151 25 I HA -0.336 3.835 4.170 0.002 0.000 0.243 25 I C 2.126 178.242 176.117 -0.002 0.000 1.080 25 I CA 1.569 62.867 61.300 -0.002 0.000 1.339 25 I CB -0.606 37.392 38.000 -0.003 0.000 1.039 25 I HN 0.300 nan 8.210 nan 0.000 0.409 26 D N 0.750 121.148 120.400 -0.002 0.000 2.123 26 D HA -0.200 4.441 4.640 0.002 0.000 0.196 26 D C 2.119 178.418 176.300 -0.001 0.000 0.992 26 D CA 1.338 55.337 54.000 -0.002 0.000 0.833 26 D CB -0.268 40.531 40.800 -0.002 0.000 0.954 26 D HN 0.444 nan 8.370 nan 0.000 0.455 27 E N 0.023 120.222 120.200 -0.001 0.000 2.106 27 E HA -0.091 4.261 4.350 0.002 0.000 0.192 27 E C 2.388 178.988 176.600 -0.000 0.000 0.984 27 E CA 0.349 56.748 56.400 -0.000 0.000 0.806 27 E CB -0.027 29.672 29.700 -0.000 0.000 0.750 27 E HN 0.276 nan 8.360 nan 0.000 0.458 28 L N 0.839 122.062 121.223 -0.000 0.000 2.027 28 L HA -0.183 4.158 4.340 0.002 0.000 0.206 28 L C 2.312 179.182 176.870 -0.000 0.000 1.074 28 L CA 1.242 56.082 54.840 -0.000 0.000 0.745 28 L CB -0.321 41.738 42.059 -0.000 0.000 0.898 28 L HN 0.117 nan 8.230 nan 0.000 0.433 29 E N -0.145 120.055 120.200 -0.000 0.000 2.150 29 E HA -0.234 4.117 4.350 0.002 0.000 0.193 29 E C 2.102 178.702 176.600 -0.000 0.000 0.985 29 E CA 0.783 57.183 56.400 -0.000 0.000 0.814 29 E CB -0.023 29.676 29.700 -0.001 0.000 0.752 29 E HN 0.250 nan 8.360 nan 0.000 0.466 30 L N 1.446 122.669 121.223 -0.000 0.000 2.027 30 L HA -0.177 4.164 4.340 0.002 0.000 0.206 30 L C 2.289 179.160 176.870 0.001 0.000 1.074 30 L CA 1.801 56.641 54.840 0.000 0.000 0.745 30 L CB -0.215 41.844 42.059 0.000 0.000 0.898 30 L HN 0.045 nan 8.230 nan 0.000 0.433 31 E N -0.697 119.503 120.200 0.001 0.000 2.110 31 E HA -0.228 4.123 4.350 0.002 0.000 0.193 31 E C 2.251 178.851 176.600 0.001 0.000 0.988 31 E CA 1.236 57.637 56.400 0.001 0.000 0.804 31 E CB -0.132 29.569 29.700 0.001 0.000 0.745 31 E HN 0.554 nan 8.360 nan 0.000 0.458 32 L N 0.922 122.146 121.223 0.001 0.000 2.046 32 L HA -0.198 4.143 4.340 0.002 0.000 0.208 32 L C 2.127 178.997 176.870 0.001 0.000 1.077 32 L CA 1.179 56.020 54.840 0.001 0.000 0.747 32 L CB -0.376 41.684 42.059 0.001 0.000 0.896 32 L HN 0.137 nan 8.230 nan 0.000 0.432 33 D N -0.287 120.114 120.400 0.001 0.000 2.144 33 D HA -0.191 4.450 4.640 0.002 0.000 0.199 33 D C 2.285 178.586 176.300 0.001 0.000 0.984 33 D CA 1.090 55.091 54.000 0.001 0.000 0.834 33 D CB -0.111 40.689 40.800 0.001 0.000 0.955 33 D HN 0.430 nan 8.370 nan 0.000 0.465 34 Q N 0.408 120.209 119.800 0.002 0.000 2.046 34 Q HA -0.064 4.277 4.340 0.002 0.000 0.200 34 Q C 2.093 178.094 176.000 0.003 0.000 0.975 34 Q CA 0.932 56.736 55.803 0.002 0.000 0.836 34 Q CB 0.029 28.768 28.738 0.002 0.000 0.896 34 Q HN 0.247 nan 8.270 nan 0.000 0.428 35 K N 0.550 120.951 120.400 0.003 0.000 2.148 35 K HA -0.137 4.184 4.320 0.002 0.000 0.204 35 K C 1.529 178.131 176.600 0.004 0.000 1.050 35 K CA 1.140 57.429 56.287 0.003 0.000 0.942 35 K CB 0.011 32.513 32.500 0.003 0.000 0.724 35 K HN 0.165 nan 8.250 nan 0.000 0.446 36 D N 0.998 121.399 120.400 0.003 0.000 2.117 36 D HA -0.172 4.469 4.640 0.002 0.000 0.197 36 D C 1.815 178.117 176.300 0.003 0.000 0.987 36 D CA 1.090 55.091 54.000 0.003 0.000 0.829 36 D CB 0.034 40.835 40.800 0.002 0.000 0.961 36 D HN 0.287 nan 8.370 nan 0.000 0.460 37 E N 0.178 120.380 120.200 0.003 0.000 2.072 37 E HA -0.112 4.240 4.350 0.002 0.000 0.191 37 E C 2.332 178.934 176.600 0.004 0.000 0.985 37 E CA 0.258 56.660 56.400 0.003 0.000 0.801 37 E CB -0.090 29.611 29.700 0.002 0.000 0.750 37 E HN 0.195 nan 8.360 nan 0.000 0.452 38 L N 0.718 121.944 121.223 0.005 0.000 2.042 38 L HA -0.202 4.139 4.340 0.002 0.000 0.210 38 L C 2.391 179.266 176.870 0.008 0.000 1.076 38 L CA 1.097 55.941 54.840 0.007 0.000 0.749 38 L CB -0.166 41.897 42.059 0.006 0.000 0.893 38 L HN 0.280 nan 8.230 nan 0.000 0.432 39 I N -0.970 119.604 120.570 0.007 0.000 2.286 39 I HA -0.244 3.927 4.170 0.002 0.000 0.248 39 I C 1.783 177.905 176.117 0.009 0.000 1.115 39 I CA 0.630 61.935 61.300 0.008 0.000 1.392 39 I CB -0.154 37.850 38.000 0.007 0.000 1.065 39 I HN 0.360 nan 8.210 nan 0.000 0.418 43 Q N 0.815 120.628 119.800 0.022 0.000 2.119 43 Q HA -0.103 4.238 4.340 0.002 0.000 0.201 43 Q C 1.419 177.430 176.000 0.018 0.000 0.972 43 Q CA 1.598 57.414 55.803 0.022 0.000 0.847 43 Q CB 0.054 28.800 28.738 0.014 0.000 0.903 43 Q HN 0.469 nan 8.270 nan 0.000 0.433 44 N N 0.797 119.502 118.700 0.009 0.000 2.142 44 N HA -0.167 4.574 4.740 0.002 0.000 0.186 44 N C 1.635 177.137 175.510 -0.014 0.000 1.023 44 N CA 1.068 54.114 53.050 -0.006 0.000 0.852 44 N CB -0.214 38.267 38.487 -0.011 0.000 0.998 44 N HN 0.206 nan 8.380 nan 0.000 0.424 45 E N 1.180 121.385 120.200 0.008 0.000 2.058 45 E HA -0.056 4.295 4.350 0.002 0.000 0.194 45 E C 2.006 178.647 176.600 0.070 0.000 0.997 45 E CA 0.905 57.319 56.400 0.023 0.000 0.801 45 E CB -0.403 29.338 29.700 0.069 0.000 0.746 45 E HN 0.298 nan 8.360 nan 0.000 0.450 46 L N 0.515 121.806 121.223 0.113 0.000 2.131 46 L HA -0.179 4.162 4.340 0.002 0.000 0.210 46 L C 1.848 178.795 176.870 0.130 0.000 1.092 46 L CA 1.254 56.203 54.840 0.183 0.000 0.759 46 L CB -0.329 41.795 42.059 0.108 0.000 0.903 46 L HN 0.158 nan 8.230 nan 0.000 0.435 47 D N 0.023 120.443 120.400 0.034 0.000 2.219 47 D HA -0.143 4.498 4.640 0.002 0.000 0.205 47 D C 2.114 178.374 176.300 -0.066 0.000 0.970 47 D CA 0.812 54.811 54.000 -0.002 0.000 0.851 47 D CB 0.037 40.830 40.800 -0.012 0.000 0.943 47 D HN 0.238 nan 8.370 nan 0.000 0.488 48 K N -0.172 120.122 120.400 -0.177 0.000 2.127 48 K HA -0.195 4.126 4.320 0.002 0.000 0.208 48 K C 1.660 178.042 176.600 -0.363 0.000 1.047 48 K CA 1.194 57.269 56.287 -0.353 0.000 0.927 48 K CB -0.181 31.938 32.500 -0.634 0.000 0.716 48 K HN 0.311 nan 8.250 nan 0.000 0.450 49 Y N -0.261 120.039 120.300 -0.000 0.000 2.523 49 Y HA 0.084 4.635 4.550 0.001 0.000 0.279 49 Y C 1.092 176.992 175.900 -0.000 0.000 1.139 49 Y CA 0.355 58.455 58.100 -0.000 0.000 1.296 49 Y CB 0.407 38.867 38.460 -0.000 0.000 1.045 49 Y HN -0.081 nan 8.280 nan 0.000 0.538 50 R N -1.588 118.971 120.500 0.100 0.000 2.600 50 R HA 0.216 4.558 4.340 0.002 0.000 0.392 50 R C 1.476 177.792 176.300 0.026 0.000 1.032 50 R CA 0.166 56.305 56.100 0.064 0.000 1.139 50 R CB 0.355 30.694 30.300 0.064 0.000 1.400 50 R HN 0.017 nan 8.270 nan 0.000 0.566 51 S N 0.658 116.361 115.700 0.005 0.000 2.368 51 S HA -0.168 4.303 4.470 0.002 0.000 0.226 51 S C 1.850 176.450 174.600 -0.000 0.000 1.044 51 S CA 1.808 60.003 58.200 -0.009 0.000 1.062 51 S CB -0.015 63.169 63.200 -0.026 0.000 0.931 51 S HN 0.131 nan 8.310 nan 0.000 0.440 52 V N 1.867 121.784 119.914 0.004 0.000 2.878 52 V HA 0.074 4.196 4.120 0.002 0.000 0.250 52 V C 1.851 177.950 176.094 0.009 0.000 1.075 52 V CA 1.224 63.527 62.300 0.005 0.000 1.096 52 V CB -0.694 31.132 31.823 0.005 0.000 0.724 52 V HN 0.651 nan 8.190 nan 0.000 0.467 53 I N -0.806 119.772 120.570 0.014 0.000 3.941 53 I HA 0.239 4.410 4.170 0.002 0.000 0.321 53 I C 1.522 177.647 176.117 0.014 0.000 1.284 53 I CA -0.296 61.013 61.300 0.015 0.000 1.226 53 I CB -0.204 37.808 38.000 0.019 0.000 1.045 53 I HN 0.208 nan 8.210 nan 0.000 0.420 54 R N 0.000 120.509 120.500 0.016 0.000 0.000 54 R HA 0.000 4.341 4.340 0.002 0.000 0.000 54 R CA 0.000 56.109 56.100 0.015 0.000 0.000 54 R CB 0.000 30.310 30.300 0.016 0.000 0.000 54 R HN 0.000 nan 8.270 nan 0.000 0.000