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 2ztt_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSXERIKELR NLXSQSRTRE ILTKTTVDHX AIIKKYT 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 0.000 0.000 0.946 -1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 R N 1.651 122.152 120.500 0.001 0.000 2.148 3 R HA 0.034 4.374 4.340 0.000 0.000 0.227 3 R C 1.968 178.269 176.300 0.001 0.000 1.103 3 R CA 1.430 57.530 56.100 0.001 0.000 0.983 3 R CB -0.131 30.169 30.300 0.001 0.000 0.874 3 R HN 0.164 nan 8.270 nan 0.000 0.451 4 I N 1.450 122.020 120.570 0.001 0.000 2.406 4 I HA -0.090 4.080 4.170 0.000 0.000 0.249 4 I C 1.614 177.732 176.117 0.001 0.000 1.122 4 I CA 1.290 62.590 61.300 0.001 0.000 1.431 4 I CB 0.046 38.046 38.000 0.000 0.000 1.087 4 I HN 0.094 nan 8.210 nan 0.000 0.424 5 K N 0.426 120.827 120.400 0.001 0.000 2.063 5 K HA -0.205 4.115 4.320 0.000 0.000 0.208 5 K C 1.894 178.494 176.600 0.001 0.000 1.048 5 K CA 1.966 58.254 56.287 0.001 0.000 0.928 5 K CB -0.347 32.153 32.500 0.001 0.000 0.713 5 K HN 0.431 nan 8.250 nan 0.000 0.442 6 E N 1.194 121.395 120.200 0.001 0.000 2.118 6 E HA -0.201 4.149 4.350 0.000 0.000 0.195 6 E C 2.102 178.703 176.600 0.002 0.000 0.992 6 E CA 0.830 57.231 56.400 0.002 0.000 0.804 6 E CB -0.200 29.501 29.700 0.002 0.000 0.741 6 E HN 0.249 nan 8.360 nan 0.000 0.458 7 L N 1.300 122.524 121.223 0.002 0.000 1.970 7 L HA -0.230 4.110 4.340 0.000 0.000 0.212 7 L C 2.829 179.700 176.870 0.002 0.000 1.071 7 L CA 1.392 56.233 54.840 0.002 0.000 0.751 7 L CB -0.228 41.832 42.059 0.001 0.000 0.889 7 L HN 0.106 nan 8.230 nan 0.000 0.432 8 R N 0.469 120.970 120.500 0.001 0.000 2.103 8 R HA -0.236 4.104 4.340 0.000 0.000 0.242 8 R C 1.808 178.109 176.300 0.002 0.000 1.142 8 R CA 2.354 58.455 56.100 0.001 0.000 0.960 8 R CB -1.006 29.294 30.300 0.001 0.000 0.858 8 R HN 0.505 nan 8.270 nan 0.000 0.439 9 N N 0.645 119.346 118.700 0.002 0.000 2.043 9 N HA -0.133 4.608 4.740 0.000 0.000 0.193 9 N C 0.858 176.369 175.510 0.003 0.000 1.037 9 N CA 0.698 53.749 53.050 0.002 0.000 0.851 9 N CB -0.545 37.943 38.487 0.002 0.000 1.027 9 N HN 0.051 nan 8.380 nan 0.000 0.422 13 Q N 1.858 121.660 119.800 0.003 0.000 2.337 13 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 13 Q C 0.913 176.916 176.000 0.004 0.000 1.043 13 Q CA 0.249 56.055 55.803 0.004 0.000 0.794 13 Q CB 2.031 30.771 28.738 0.004 0.000 1.281 13 Q HN 0.362 nan 8.270 nan 0.000 0.446 14 S N 2.398 118.101 115.700 0.004 0.000 2.356 14 S HA -0.212 4.259 4.470 0.000 0.000 0.223 14 S C 1.697 176.300 174.600 0.006 0.000 1.032 14 S CA 1.134 59.337 58.200 0.004 0.000 1.005 14 S CB -0.018 63.184 63.200 0.004 0.000 0.867 14 S HN 0.547 nan 8.310 nan 0.000 0.449 15 R N 1.770 122.274 120.500 0.006 0.000 2.115 15 R HA -0.120 4.220 4.340 0.000 0.000 0.239 15 R C 2.696 179.001 176.300 0.009 0.000 1.133 15 R CA 2.657 58.762 56.100 0.007 0.000 0.935 15 R CB -1.336 28.969 30.300 0.007 0.000 0.853 15 R HN 0.784 nan 8.270 nan 0.000 0.433 16 T N -2.159 112.400 114.554 0.008 0.000 2.978 16 T HA 0.000 4.351 4.350 0.000 0.000 0.262 16 T C 1.930 176.635 174.700 0.008 0.000 1.063 16 T CA 0.678 62.783 62.100 0.009 0.000 1.140 16 T CB -0.310 68.563 68.868 0.008 0.000 0.886 16 T HN 0.207 nan 8.240 nan 0.000 0.470 17 R N 1.355 121.859 120.500 0.006 0.000 2.119 17 R HA -0.237 4.104 4.340 0.000 0.000 0.246 17 R C 2.500 178.804 176.300 0.006 0.000 1.146 17 R CA 2.289 58.392 56.100 0.005 0.000 0.962 17 R CB -0.327 29.976 30.300 0.004 0.000 0.863 17 R HN 0.633 nan 8.270 nan 0.000 0.442 18 E N 0.272 120.477 120.200 0.008 0.000 2.072 18 E HA -0.131 4.220 4.350 0.000 0.000 0.191 18 E C 1.944 178.551 176.600 0.012 0.000 0.985 18 E CA 1.335 57.740 56.400 0.009 0.000 0.801 18 E CB -0.161 29.545 29.700 0.009 0.000 0.750 18 E HN 0.460 nan 8.360 nan 0.000 0.452 19 I N 0.113 120.692 120.570 0.014 0.000 2.315 19 I HA -0.199 3.971 4.170 0.000 0.000 0.248 19 I C 1.762 177.888 176.117 0.016 0.000 1.117 19 I CA 0.370 61.681 61.300 0.018 0.000 1.404 19 I CB -0.118 37.894 38.000 0.020 0.000 1.071 19 I HN 0.227 nan 8.210 nan 0.000 0.419 20 L N 0.366 121.595 121.223 0.011 0.000 2.156 20 L HA -0.119 4.222 4.340 0.000 0.000 0.208 20 L C 2.755 179.627 176.870 0.003 0.000 1.095 20 L CA 2.220 57.065 54.840 0.007 0.000 0.770 20 L CB -1.305 40.758 42.059 0.005 0.000 0.914 20 L HN 0.406 nan 8.230 nan 0.000 0.439 21 T N -4.953 109.603 114.554 0.003 0.000 3.035 21 T HA -0.009 4.341 4.350 0.000 0.000 0.259 21 T C 1.619 176.318 174.700 -0.002 0.000 1.078 21 T CA 0.339 62.439 62.100 -0.000 0.000 1.132 21 T CB 0.121 68.989 68.868 0.000 0.000 0.900 21 T HN 0.050 nan 8.240 nan 0.000 0.480 22 K N 1.185 121.587 120.400 0.004 0.000 2.354 22 K HA 0.237 4.557 4.320 0.000 0.000 0.194 22 K C 0.384 176.991 176.600 0.011 0.000 1.045 22 K CA 0.231 56.523 56.287 0.007 0.000 1.026 22 K CB 0.368 32.878 32.500 0.016 0.000 0.866 22 K HN 0.310 nan 8.250 nan 0.000 0.530 23 T N 2.933 117.496 114.554 0.015 0.000 2.771 23 T HA 0.174 4.525 4.350 0.000 0.000 0.291 23 T C 0.323 175.015 174.700 -0.013 0.000 0.954 23 T CA -0.307 61.810 62.100 0.029 0.000 1.045 23 T CB 1.371 70.267 68.868 0.048 0.000 0.917 23 T HN 0.246 nan 8.240 nan 0.000 0.484 24 T N 0.080 114.589 114.554 -0.075 0.000 2.918 24 T HA 0.344 4.694 4.350 0.000 0.000 0.283 24 T C 1.632 176.296 174.700 -0.059 0.000 1.001 24 T CA -0.911 61.118 62.100 -0.119 0.000 1.041 24 T CB 0.916 69.625 68.868 -0.265 0.000 1.028 24 T HN 0.167 nan 8.240 nan 0.000 0.511 25 V N 1.418 121.307 119.914 -0.041 0.000 2.282 25 V HA -0.203 3.917 4.120 0.000 0.000 0.249 25 V C 2.567 178.672 176.094 0.020 0.000 1.057 25 V CA 2.242 64.539 62.300 -0.005 0.000 1.032 25 V CB -0.797 31.021 31.823 -0.007 0.000 0.645 25 V HN 0.920 nan 8.190 nan 0.000 0.447 26 D N -1.459 118.944 120.400 0.006 0.000 2.149 26 D HA -0.134 4.506 4.640 0.000 0.000 0.194 26 D C 1.186 177.597 176.300 0.185 0.000 1.001 26 D CA 1.298 55.342 54.000 0.072 0.000 0.849 26 D CB -0.224 40.615 40.800 0.065 0.000 0.939 26 D HN 0.618 nan 8.370 nan 0.000 0.449 30 I N -0.408 120.201 120.570 0.065 0.000 2.867 30 I HA 0.248 4.419 4.170 0.000 0.000 0.265 30 I C 1.724 177.914 176.117 0.122 0.000 1.162 30 I CA 0.914 62.258 61.300 0.073 0.000 1.471 30 I CB 0.043 38.085 38.000 0.071 0.000 1.123 30 I HN 0.300 nan 8.210 nan 0.000 0.440 31 I N 1.424 122.061 120.570 0.111 0.000 2.361 31 I HA -0.235 3.935 4.170 0.000 0.000 0.251 31 I C 2.224 178.426 176.117 0.143 0.000 1.133 31 I CA 1.307 62.689 61.300 0.138 0.000 1.413 31 I CB -0.289 37.768 38.000 0.094 0.000 1.073 31 I HN 0.253 nan 8.210 nan 0.000 0.424 32 K N 1.153 121.595 120.400 0.070 0.000 2.487 32 K HA -0.073 4.247 4.320 0.000 0.000 0.192 32 K C 1.656 178.223 176.600 -0.055 0.000 1.027 32 K CA 0.371 56.671 56.287 0.023 0.000 1.054 32 K CB 0.204 32.711 32.500 0.011 0.000 0.824 32 K HN 0.145 nan 8.250 nan 0.000 0.510 33 K N -0.671 119.639 120.400 -0.150 0.000 2.296 33 K HA -0.070 4.250 4.320 0.000 0.000 0.200 33 K C 0.533 176.810 176.600 -0.538 0.000 1.048 33 K CA 1.012 57.055 56.287 -0.407 0.000 0.966 33 K CB 0.208 32.326 32.500 -0.636 0.000 0.754 33 K HN 0.212 nan 8.250 nan 0.000 0.466 34 Y N -0.733 119.565 120.300 -0.004 0.000 2.467 34 Y HA 0.120 4.670 4.550 0.000 0.000 0.250 34 Y C 0.811 176.710 175.900 -0.002 0.000 1.155 34 Y CA -0.228 57.869 58.100 -0.004 0.000 1.249 34 Y CB 0.943 39.398 38.460 -0.008 0.000 1.146 34 Y HN -0.061 nan 8.280 nan 0.000 0.524 35 T N 0.000 114.609 114.554 0.092 0.000 3.816 35 T HA 0.000 4.350 4.350 0.000 0.000 0.228 35 T CA 0.000 62.138 62.100 0.063 0.000 1.349 35 T CB 0.000 68.909 68.868 0.068 0.000 0.612 35 T HN 0.000 nan 8.240 nan 0.000 0.658