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 1lyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLRKRLRKFR NKIKEKLKKI GQKIQGLLPK LA 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 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 L N 0.782 122.013 121.223 0.013 0.000 2.079 2 L HA -0.174 4.176 4.340 0.016 0.000 0.210 2 L C 0.953 177.833 176.870 0.018 0.000 1.081 2 L CA 2.415 57.262 54.840 0.012 0.000 0.752 2 L CB 0.081 42.139 42.059 -0.001 0.000 0.896 2 L HN -0.124 8.111 8.230 0.009 0.000 0.433 3 R N -1.361 119.149 120.500 0.016 0.000 2.088 3 R HA -0.328 4.022 4.340 0.017 0.000 0.232 3 R C 2.058 178.378 176.300 0.033 0.000 1.136 3 R CA 3.684 59.795 56.100 0.020 0.000 0.926 3 R CB -0.867 29.442 30.300 0.015 0.000 0.837 3 R HN 0.179 8.445 8.270 0.012 0.011 0.429 4 K N -1.052 119.367 120.400 0.031 0.000 2.144 4 K HA -0.381 3.958 4.320 0.033 0.000 0.209 4 K C 2.620 179.255 176.600 0.059 0.000 1.047 4 K CA 3.161 59.470 56.287 0.037 0.000 0.927 4 K CB -0.485 32.032 32.500 0.029 0.000 0.716 4 K HN 0.083 8.348 8.250 0.024 0.000 0.454 5 R N -2.114 118.429 120.500 0.073 0.000 2.073 5 R HA -0.231 4.187 4.340 0.130 0.000 0.229 5 R C 2.645 179.063 176.300 0.197 0.000 1.120 5 R CA 2.921 59.100 56.100 0.132 0.000 0.967 5 R CB -0.079 30.294 30.300 0.122 0.000 0.862 5 R HN -0.688 7.515 8.270 0.056 0.100 0.436 6 L N -0.367 120.925 121.223 0.115 0.000 1.994 6 L HA -0.294 4.107 4.340 0.102 0.000 0.208 6 L C 1.982 178.935 176.870 0.138 0.000 1.071 6 L CA 3.022 57.922 54.840 0.101 0.000 0.745 6 L CB -0.934 41.139 42.059 0.022 0.000 0.892 6 L HN 0.200 8.392 8.230 0.071 0.080 0.431 7 R N -1.515 119.039 120.500 0.090 0.000 2.097 7 R HA -0.457 3.921 4.340 0.064 0.000 0.236 7 R C 2.625 178.976 176.300 0.086 0.000 1.135 7 R CA 3.666 59.809 56.100 0.073 0.000 0.934 7 R CB -0.304 30.023 30.300 0.046 0.000 0.846 7 R HN 0.092 8.404 8.270 0.070 0.000 0.431 8 K N -2.498 117.950 120.400 0.079 0.000 2.152 8 K HA -0.336 3.995 4.320 0.019 0.000 0.206 8 K C 2.320 178.942 176.600 0.037 0.000 1.048 8 K CA 2.924 59.234 56.287 0.040 0.000 0.933 8 K CB -0.389 32.120 32.500 0.016 0.000 0.721 8 K HN -0.836 7.461 8.250 0.078 0.000 0.447 9 F N 0.747 120.697 119.950 -0.000 0.000 2.051 9 F HA -0.404 4.123 4.527 -0.000 0.000 0.296 9 F C 1.630 177.430 175.800 -0.000 0.000 1.122 9 F CA 4.093 62.093 58.000 -0.000 0.000 1.201 9 F CB 0.111 39.111 39.000 -0.000 0.000 0.978 9 F HN -0.474 7.873 8.300 0.278 0.120 0.472 10 R N -3.704 116.941 120.500 0.242 0.000 2.355 10 R HA -0.401 4.031 4.340 0.154 0.000 0.219 10 R C 2.032 178.374 176.300 0.071 0.000 1.107 10 R CA 2.614 58.796 56.100 0.136 0.000 1.021 10 R CB -0.588 29.768 30.300 0.092 0.000 0.852 10 R HN -0.173 8.249 8.270 0.253 0.000 0.475 11 N N -1.641 117.087 118.700 0.047 0.000 2.387 11 N HA -0.158 4.592 4.740 0.016 0.000 0.176 11 N C 0.982 176.483 175.510 -0.015 0.000 1.022 11 N CA 2.648 55.704 53.050 0.011 0.000 0.883 11 N CB 0.386 38.874 38.487 0.001 0.000 1.019 11 N HN -0.282 7.903 8.380 0.060 0.231 0.435 12 K N 0.519 120.890 120.400 -0.049 0.000 2.007 12 K HA -0.216 4.063 4.320 -0.068 0.000 0.206 12 K C 2.636 179.211 176.600 -0.041 0.000 1.047 12 K CA 2.482 58.721 56.287 -0.081 0.000 0.937 12 K CB -0.068 32.318 32.500 -0.189 0.000 0.718 12 K HN -0.600 7.518 8.250 -0.059 0.096 0.438 13 I N -0.838 119.727 120.570 -0.009 0.000 2.163 13 I HA -0.558 3.619 4.170 0.013 0.000 0.243 13 I C 0.775 176.902 176.117 0.017 0.000 1.085 13 I CA 3.809 65.123 61.300 0.024 0.000 1.347 13 I CB -0.010 38.036 38.000 0.076 0.000 1.044 13 I HN -0.459 7.751 8.210 0.001 0.000 0.408 14 K N -1.120 119.292 120.400 0.020 0.000 2.189 14 K HA -0.477 3.854 4.320 0.018 0.000 0.207 14 K C 1.906 178.510 176.600 0.005 0.000 1.046 14 K CA 3.531 59.827 56.287 0.014 0.000 0.928 14 K CB -0.447 32.061 32.500 0.014 0.000 0.720 14 K HN -0.493 7.773 8.250 0.027 0.000 0.458 15 E N -2.551 117.648 120.200 -0.002 0.000 2.047 15 E HA -0.250 4.098 4.350 -0.004 0.000 0.191 15 E C 2.421 179.019 176.600 -0.004 0.000 0.987 15 E CA 2.348 58.744 56.400 -0.006 0.000 0.799 15 E CB -0.555 29.136 29.700 -0.015 0.000 0.752 15 E HN -0.430 7.789 8.360 -0.006 0.138 0.449 16 K N -0.472 119.926 120.400 -0.003 0.000 2.280 16 K HA -0.221 4.098 4.320 -0.002 0.000 0.202 16 K C 2.357 178.960 176.600 0.004 0.000 1.047 16 K CA 2.000 58.287 56.287 0.000 0.000 0.942 16 K CB -0.464 32.038 32.500 0.002 0.000 0.739 16 K HN -0.536 7.639 8.250 -0.005 0.072 0.457 17 L N -0.266 120.961 121.223 0.007 0.000 1.993 17 L HA -0.343 4.003 4.340 0.009 0.000 0.206 17 L C 1.578 178.451 176.870 0.005 0.000 1.074 17 L CA 3.525 58.370 54.840 0.008 0.000 0.746 17 L CB -0.165 41.900 42.059 0.011 0.000 0.896 17 L HN -0.382 7.697 8.230 0.007 0.156 0.435 18 K N -3.396 117.006 120.400 0.004 0.000 2.442 18 K HA -0.369 3.952 4.320 0.003 0.000 0.199 18 K C 1.760 178.361 176.600 0.001 0.000 1.044 18 K CA 2.417 58.706 56.287 0.003 0.000 0.941 18 K CB -0.810 31.691 32.500 0.002 0.000 0.759 18 K HN -0.739 7.514 8.250 0.004 0.000 0.472 19 K N -2.073 118.327 120.400 0.001 0.000 2.044 19 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 19 K C 2.798 179.399 176.600 0.001 0.000 1.049 19 K CA 2.551 58.838 56.287 0.000 0.000 0.945 19 K CB 0.372 32.872 32.500 -0.001 0.000 0.724 19 K HN -0.603 7.445 8.250 0.002 0.203 0.440 20 I N -3.041 117.530 120.570 0.002 0.000 2.439 20 I HA -0.160 4.012 4.170 0.002 0.000 0.251 20 I C 1.345 177.463 176.117 0.003 0.000 1.139 20 I CA 2.306 63.607 61.300 0.003 0.000 1.438 20 I CB -0.467 37.536 38.000 0.004 0.000 1.085 20 I HN -0.621 7.591 8.210 0.003 0.000 0.427 21 G N -2.421 106.380 108.800 0.003 0.000 2.501 21 G HA2 -0.356 3.605 3.960 0.003 0.000 0.220 21 G HA3 -0.356 3.605 3.960 0.003 0.000 0.220 21 G C 0.691 175.592 174.900 0.002 0.000 1.114 21 G CA 1.949 47.051 45.100 0.003 0.000 0.757 21 G HN -0.160 8.117 8.290 0.003 0.014 0.559 22 Q N -0.664 119.136 119.800 0.002 0.000 2.402 22 Q HA 0.005 4.346 4.340 0.001 0.000 0.206 22 Q C 0.579 176.580 176.000 0.001 0.000 0.919 22 Q CA 1.602 57.406 55.803 0.001 0.000 0.923 22 Q CB 0.076 28.815 28.738 0.000 0.000 1.048 22 Q HN -0.630 7.458 8.270 0.002 0.183 0.515 23 K N -0.831 119.569 120.400 0.001 0.000 2.211 23 K HA -0.109 4.211 4.320 0.001 0.000 0.201 23 K C 2.384 178.985 176.600 0.001 0.000 1.052 23 K CA 2.023 58.311 56.287 0.001 0.000 0.973 23 K CB 0.398 32.899 32.500 0.001 0.000 0.766 23 K HN -0.335 7.742 8.250 0.001 0.174 0.466 24 I N -4.201 116.371 120.570 0.002 0.000 2.406 24 I HA -0.284 3.887 4.170 0.002 0.000 0.249 24 I C 0.985 177.103 176.117 0.002 0.000 1.122 24 I CA 3.132 64.433 61.300 0.002 0.000 1.431 24 I CB -0.246 37.756 38.000 0.002 0.000 1.087 24 I HN -0.280 7.931 8.210 0.002 0.000 0.424 25 Q N 1.549 121.350 119.800 0.001 0.000 2.439 25 Q HA -0.172 4.169 4.340 0.001 0.000 0.211 25 Q C 1.718 177.719 176.000 0.001 0.000 0.978 25 Q CA 2.344 58.148 55.803 0.001 0.000 0.897 25 Q CB -1.190 27.548 28.738 0.001 0.000 0.956 25 Q HN -0.157 8.114 8.270 0.002 0.000 0.483 26 G N -2.320 106.481 108.800 0.001 0.000 2.492 26 G HA2 -0.095 3.865 3.960 0.001 0.000 0.214 26 G HA3 -0.095 3.865 3.960 0.001 0.000 0.214 26 G C -0.440 174.461 174.900 0.001 0.000 1.147 26 G CA 0.069 45.170 45.100 0.001 0.000 0.809 26 G HN -0.414 7.806 8.290 0.001 0.070 0.533 27 L N 1.378 122.602 121.223 0.001 0.000 2.127 27 L HA 0.026 4.367 4.340 0.001 0.000 0.203 27 L C 1.301 178.172 176.870 0.001 0.000 1.080 27 L CA 1.366 56.206 54.840 0.001 0.000 0.768 27 L CB -0.031 42.029 42.059 0.001 0.000 0.924 27 L HN -0.781 7.358 8.230 0.001 0.092 0.444 28 L N 0.773 121.997 121.223 0.001 0.000 1.991 28 L HA -0.366 3.974 4.340 0.001 0.000 0.221 28 L C -0.873 175.998 176.870 0.001 0.000 1.079 28 L CA 6.162 61.003 54.840 0.001 0.000 0.778 28 L CB -2.920 39.140 42.059 0.001 0.000 0.893 28 L HN 0.136 8.367 8.230 0.001 0.000 0.437 29 P HA -0.267 4.153 4.420 0.001 0.000 0.217 29 P C 0.691 177.992 177.300 0.001 0.000 1.148 29 P CA 2.224 65.324 63.100 0.001 0.000 0.834 29 P CB -0.465 31.235 31.700 0.001 0.000 0.783 30 K N -4.013 116.388 120.400 0.001 0.000 2.067 30 K HA -0.144 4.176 4.320 0.001 0.000 0.203 30 K C 1.764 178.364 176.600 0.001 0.000 1.048 30 K CA 1.574 57.861 56.287 0.001 0.000 0.954 30 K CB 0.248 32.749 32.500 0.001 0.000 0.737 30 K HN -0.243 7.874 8.250 0.001 0.133 0.444 31 L N -2.555 118.668 121.223 0.001 0.000 2.034 31 L HA -0.157 4.183 4.340 0.001 0.000 0.203 31 L C -0.308 176.563 176.870 0.001 0.000 1.074 31 L CA 1.841 56.681 54.840 0.001 0.000 0.748 31 L CB 1.109 43.169 42.059 0.001 0.000 0.905 31 L HN -0.212 8.018 8.230 0.001 0.000 0.439 32 A N 0.000 122.821 122.820 0.001 0.000 0.000 32 A HA 0.000 4.321 4.320 0.001 0.000 0.000 32 A CA 0.000 52.038 52.037 0.001 0.000 0.000 32 A CB 0.000 19.001 19.000 0.001 0.000 0.000 32 A HN 0.000 8.053 8.150 0.001 0.098 0.000