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 3ohc_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.819 174.900 -0.135 0.000 0.946 2 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 3 K N 0.478 120.754 120.400 -0.208 0.000 2.878 3 K HA 0.295 4.615 4.320 -0.000 0.000 0.242 3 K C 1.249 177.600 176.600 -0.414 0.000 0.985 3 K CA 0.629 56.748 56.287 -0.280 0.000 1.168 3 K CB 0.154 32.396 32.500 -0.429 0.000 0.993 3 K HN 0.537 nan 8.250 nan 0.000 0.476 4 G N -0.054 108.596 108.800 -0.249 0.000 2.799 4 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.201 4 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.201 4 G C -0.432 174.432 174.900 -0.061 0.000 1.142 4 G CA -0.313 44.675 45.100 -0.187 0.000 0.910 4 G HN 0.201 nan 8.290 nan 0.000 0.710 5 D N 1.263 121.618 120.400 -0.074 0.000 2.342 5 D HA 0.162 4.802 4.640 -0.000 0.000 0.260 5 D C 1.568 177.830 176.300 -0.063 0.000 1.278 5 D CA -0.256 53.702 54.000 -0.071 0.000 0.910 5 D CB 0.710 41.457 40.800 -0.088 0.000 1.079 5 D HN 0.154 nan 8.370 nan 0.000 0.496 6 R N 2.700 123.170 120.500 -0.050 0.000 2.139 6 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 6 R C 1.132 177.354 176.300 -0.130 0.000 1.145 6 R CA 1.005 57.079 56.100 -0.044 0.000 0.976 6 R CB 0.032 30.315 30.300 -0.028 0.000 0.866 6 R HN 0.353 nan 8.270 nan 0.000 0.449 7 R N 1.257 121.597 120.500 -0.265 0.000 2.788 7 R HA 0.037 4.377 4.340 -0.000 0.000 0.264 7 R C 0.128 176.120 176.300 -0.513 0.000 1.267 7 R CA 0.319 56.028 56.100 -0.652 0.000 1.213 7 R CB 0.090 29.946 30.300 -0.740 0.000 1.256 7 R HN 0.216 nan 8.270 nan 0.000 0.556 8 T N -3.854 110.597 114.554 -0.172 0.000 2.887 8 T HA 0.286 4.636 4.350 -0.000 0.000 0.292 8 T C 0.632 175.363 174.700 0.052 0.000 1.087 8 T CA -1.096 60.986 62.100 -0.029 0.000 1.009 8 T CB 2.303 71.149 68.868 -0.037 0.000 1.203 8 T HN -0.052 nan 8.240 nan 0.000 0.518 9 R N 0.013 120.555 120.500 0.070 0.000 2.189 9 R HA 0.192 4.532 4.340 -0.000 0.000 0.218 9 R C 2.113 178.437 176.300 0.040 0.000 1.074 9 R CA 1.295 57.435 56.100 0.067 0.000 0.991 9 R CB -0.388 29.950 30.300 0.064 0.000 0.883 9 R HN 0.713 nan 8.270 nan 0.000 0.457 10 R N -1.663 118.854 120.500 0.030 0.000 2.087 10 R HA 0.183 4.523 4.340 -0.000 0.000 0.216 10 R C 2.147 178.485 176.300 0.064 0.000 1.114 10 R CA 0.923 57.044 56.100 0.034 0.000 1.002 10 R CB -0.448 29.856 30.300 0.006 0.000 0.903 10 R HN 0.332 nan 8.270 nan 0.000 0.445 11 G N 1.068 109.892 108.800 0.040 0.000 2.527 11 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 11 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 11 G C 1.406 176.365 174.900 0.100 0.000 1.117 11 G CA 0.764 45.911 45.100 0.077 0.000 0.759 11 G HN 0.094 nan 8.290 nan 0.000 0.556 12 K N -0.125 120.305 120.400 0.050 0.000 2.202 12 K HA 0.333 4.653 4.320 -0.000 0.000 0.201 12 K C 2.324 178.883 176.600 -0.069 0.000 1.051 12 K CA 0.095 56.379 56.287 -0.006 0.000 0.977 12 K CB -0.138 32.357 32.500 -0.007 0.000 0.792 12 K HN 0.317 nan 8.250 nan 0.000 0.469 13 I N -0.970 119.586 120.570 -0.022 0.000 2.133 13 I HA -0.241 3.929 4.170 -0.000 0.000 0.238 13 I C 1.991 178.122 176.117 0.024 0.000 1.074 13 I CA 1.309 62.587 61.300 -0.037 0.000 1.342 13 I CB -0.384 37.626 38.000 0.015 0.000 1.053 13 I HN 0.272 nan 8.210 nan 0.000 0.404 14 W N 2.214 123.472 121.300 -0.070 0.000 2.342 14 W HA -0.233 4.427 4.660 -0.000 0.000 0.297 14 W C 2.490 178.977 176.519 -0.053 0.000 1.213 14 W CA 1.474 58.788 57.345 -0.052 0.000 1.251 14 W CB -0.154 29.282 29.460 -0.040 0.000 1.136 14 W HN -0.086 nan 8.180 nan 0.000 0.526 15 R N -0.068 120.406 120.500 -0.043 0.000 2.313 15 R HA 0.142 4.482 4.340 -0.000 0.000 0.199 15 R C 1.558 177.717 176.300 -0.235 0.000 0.958 15 R CA 0.768 56.711 56.100 -0.262 0.000 1.047 15 R CB -0.602 29.692 30.300 -0.010 0.000 0.955 15 R HN 0.214 nan 8.270 nan 0.000 0.481 16 G N 0.901 109.578 108.800 -0.205 0.000 2.225 16 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 16 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 16 G C 0.045 174.851 174.900 -0.157 0.000 1.024 16 G CA 0.883 45.872 45.100 -0.185 0.000 0.784 16 G HN 0.493 nan 8.290 nan 0.000 0.507 17 T N -3.102 111.345 114.554 -0.178 0.000 2.916 17 T HA 0.756 5.106 4.350 -0.000 0.000 0.292 17 T C -0.515 174.058 174.700 -0.212 0.000 1.064 17 T CA -1.059 60.982 62.100 -0.098 0.000 1.011 17 T CB 2.326 71.185 68.868 -0.014 0.000 1.152 17 T HN 0.311 nan 8.240 nan 0.000 0.510 18 Y N -0.886 119.428 120.300 0.025 0.000 2.587 18 Y HA 0.821 5.371 4.550 -0.000 0.000 0.337 18 Y C 0.986 176.914 175.900 0.046 0.000 1.065 18 Y CA -0.010 58.112 58.100 0.036 0.000 1.126 18 Y CB 2.357 40.832 38.460 0.025 0.000 1.279 18 Y HN 1.270 nan 8.280 nan 0.000 0.489 19 G N 0.249 109.186 108.800 0.228 0.000 2.474 19 G HA2 0.085 4.045 3.960 -0.000 0.000 0.234 19 G HA3 0.085 4.045 3.960 -0.000 0.000 0.234 19 G C -0.150 174.833 174.900 0.138 0.000 1.204 19 G CA -0.526 44.671 45.100 0.161 0.000 0.939 19 G HN 0.485 nan 8.290 nan 0.000 0.491 20 K N -0.957 119.523 120.400 0.134 0.000 2.097 20 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 20 K C 1.010 177.574 176.600 -0.060 0.000 1.050 20 K CA 1.289 57.589 56.287 0.021 0.000 0.938 20 K CB -0.201 32.291 32.500 -0.013 0.000 0.718 20 K HN 0.391 nan 8.250 nan 0.000 0.442 21 Y N 0.356 120.682 120.300 0.043 0.000 2.583 21 Y HA 0.254 4.804 4.550 -0.000 0.000 0.294 21 Y C 0.073 175.999 175.900 0.043 0.000 1.170 21 Y CA -0.084 58.038 58.100 0.036 0.000 1.265 21 Y CB 0.562 39.037 38.460 0.026 0.000 1.119 21 Y HN -0.031 nan 8.280 nan 0.000 0.522 22 R N 0.463 121.062 120.500 0.164 0.000 2.812 22 R HA 0.161 4.501 4.340 -0.000 0.000 0.179 22 R C -3.418 173.030 176.300 0.247 0.000 1.407 22 R CA -1.091 55.104 56.100 0.159 0.000 1.031 22 R CB 0.430 30.787 30.300 0.095 0.000 1.491 22 R HN 0.019 nan 8.270 nan 0.000 0.619 23 P HA 0.128 nan 4.420 nan 0.000 0.271 23 P C -0.577 176.789 177.300 0.110 0.000 1.233 23 P CA -0.326 62.845 63.100 0.120 0.000 0.789 23 P CB 0.577 32.303 31.700 0.043 0.000 0.951 24 R N 1.275 121.753 120.500 -0.037 0.000 4.164 24 R HA 0.159 4.499 4.340 -0.000 0.000 0.195 24 R C 0.225 176.483 176.300 -0.070 0.000 1.712 24 R CA 0.057 56.058 56.100 -0.166 0.000 1.457 24 R CB -1.136 28.994 30.300 -0.283 0.000 1.387 24 R HN 0.357 nan 8.270 nan 0.000 0.785 25 K N -0.481 119.915 120.400 -0.006 0.000 0.975 25 K HA -0.296 4.024 4.320 -0.000 0.000 0.771 25 K C -0.573 176.022 176.600 -0.009 0.000 2.087 25 K CA 1.625 57.913 56.287 0.002 0.000 1.461 25 K CB -0.060 32.437 32.500 -0.005 0.000 2.591 25 K HN 0.478 nan 8.250 nan 0.000 0.353 26 K N 0.000 120.397 120.400 -0.005 0.000 0.000 26 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000