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 8tfv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSKKPVPIIY cNRRTGKcQR M 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.618 115.083 115.700 0.002 0.000 2.998 2 S HA 0.124 4.595 4.470 0.002 0.000 0.208 2 S C 0.284 174.885 174.600 0.002 0.000 0.876 2 S CA 0.019 58.220 58.200 0.002 0.000 0.836 2 S CB 1.242 64.443 63.200 0.001 0.000 0.817 2 S HN -0.031 8.280 8.310 0.002 0.000 0.631 3 K N 2.418 122.819 120.400 0.002 0.000 2.259 3 K HA 0.144 4.465 4.320 0.003 0.000 0.249 3 K C -1.286 175.315 176.600 0.003 0.000 0.942 3 K CA -0.165 56.123 56.287 0.002 0.000 0.816 3 K CB 0.888 33.389 32.500 0.002 0.000 1.155 3 K HN -0.324 7.927 8.250 0.002 0.000 0.428 4 K N 3.743 124.145 120.400 0.003 0.000 2.507 4 K HA 0.426 4.748 4.320 0.003 0.000 0.253 4 K C -1.656 174.946 176.600 0.004 0.000 0.969 4 K CA -1.834 54.455 56.287 0.004 0.000 0.908 4 K CB 0.070 32.572 32.500 0.004 0.000 1.127 4 K HN 0.188 8.440 8.250 0.003 0.000 0.437 5 P HA -0.083 4.340 4.420 0.005 0.000 0.263 5 P C -1.974 175.329 177.300 0.006 0.000 1.175 5 P CA -0.041 63.062 63.100 0.005 0.000 0.761 5 P CB 0.709 32.412 31.700 0.004 0.000 0.794 6 V N 2.886 122.804 119.914 0.007 0.000 2.823 6 V HA 0.362 4.488 4.120 0.009 0.000 0.312 6 V C -1.502 174.599 176.094 0.011 0.000 1.072 6 V CA -3.103 59.203 62.300 0.010 0.000 0.937 6 V CB 1.941 33.770 31.823 0.011 0.000 1.013 6 V HN -0.086 8.109 8.190 0.007 0.000 0.430 7 P HA 0.274 4.701 4.420 0.011 0.000 0.293 7 P C -1.225 176.089 177.300 0.024 0.000 1.298 7 P CA -0.719 62.390 63.100 0.014 0.000 0.757 7 P CB 1.044 32.751 31.700 0.011 0.000 1.262 8 I N -0.331 120.258 120.570 0.031 0.000 2.612 8 I HA 0.038 4.236 4.170 0.047 0.000 0.295 8 I C -0.480 175.683 176.117 0.077 0.000 1.011 8 I CA -0.330 61.002 61.300 0.053 0.000 1.326 8 I CB 1.865 39.903 38.000 0.063 0.000 1.427 8 I HN 0.068 8.291 8.210 0.023 0.000 0.537 9 I N 3.117 123.740 120.570 0.089 0.000 2.498 9 I HA 0.231 4.587 4.170 0.101 -0.126 0.301 9 I C -0.987 175.234 176.117 0.173 0.000 0.984 9 I CA -1.397 59.962 61.300 0.098 0.000 1.204 9 I CB 1.956 39.986 38.000 0.049 0.000 1.362 9 I HN 0.115 8.370 8.210 0.075 0.000 0.471 10 Y N 6.991 127.291 120.300 -0.000 0.000 2.402 10 Y HA 0.244 4.794 4.550 -0.000 0.000 0.325 10 Y C -2.423 173.477 175.900 -0.000 0.000 1.009 10 Y CA -0.825 57.275 58.100 -0.000 0.000 1.278 10 Y CB 2.318 40.779 38.460 -0.000 0.000 1.105 10 Y HN 0.897 9.188 8.280 0.187 0.101 0.476 11 c N 7.362 125.837 118.600 -0.208 0.000 2.379 11 c HA 0.393 5.054 4.570 -0.056 -0.125 0.323 11 c C -0.870 173.099 174.090 -0.202 0.000 1.262 11 c CA -1.038 55.212 56.329 -0.132 0.000 1.581 11 c CB 2.305 44.766 42.510 -0.081 0.000 2.221 11 c HN 0.592 8.639 8.230 -0.306 0.000 0.497 12 N N 5.247 123.874 118.700 -0.121 0.000 3.194 12 N HA 0.224 4.872 4.740 -0.153 0.000 0.271 12 N C 0.250 175.721 175.510 -0.064 0.000 1.308 12 N CA -1.953 51.033 53.050 -0.108 0.000 1.042 12 N CB -0.385 38.068 38.487 -0.057 0.000 1.310 12 N HN 0.642 8.869 8.380 -0.065 0.113 0.502 13 R N 1.298 121.755 120.500 -0.071 0.000 2.196 13 R HA -0.470 3.847 4.340 -0.039 0.000 0.259 13 R C 2.215 178.495 176.300 -0.033 0.000 1.154 13 R CA 3.282 59.354 56.100 -0.047 0.000 0.976 13 R CB -0.876 29.395 30.300 -0.049 0.000 0.888 13 R HN -0.272 7.873 8.270 -0.098 0.066 0.453 14 R N -1.427 119.051 120.500 -0.036 0.000 2.115 14 R HA -0.208 4.119 4.340 -0.021 0.000 0.239 14 R C 1.107 177.397 176.300 -0.016 0.000 1.133 14 R CA 2.697 58.782 56.100 -0.024 0.000 0.935 14 R CB -0.300 29.985 30.300 -0.025 0.000 0.853 14 R HN 0.256 8.471 8.270 -0.048 0.026 0.433 15 T N -4.773 109.772 114.554 -0.015 0.000 3.258 15 T HA 0.151 4.498 4.350 -0.006 0.000 0.259 15 T C 0.584 175.280 174.700 -0.007 0.000 0.963 15 T CA -1.675 60.421 62.100 -0.007 0.000 0.919 15 T CB -0.559 68.309 68.868 -0.001 0.000 1.110 15 T HN -0.365 7.787 8.240 -0.020 0.076 0.550 16 G N 1.729 110.522 108.800 -0.013 0.000 2.263 16 G HA2 -0.383 3.619 3.960 -0.019 0.000 0.266 16 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.266 16 G C -0.957 173.938 174.900 -0.007 0.000 0.817 16 G CA 1.381 46.474 45.100 -0.013 0.000 1.111 16 G HN -0.282 7.762 8.290 -0.016 0.236 0.445 17 K N -0.090 120.306 120.400 -0.006 0.000 2.535 17 K HA 0.321 4.645 4.320 0.005 0.000 0.250 17 K C -1.897 174.709 176.600 0.009 0.000 0.948 17 K CA -1.027 55.263 56.287 0.005 0.000 0.796 17 K CB 3.445 35.953 32.500 0.014 0.000 1.216 17 K HN -0.739 7.504 8.250 -0.014 -0.002 0.432 18 c N 5.792 124.401 118.600 0.015 0.000 2.719 18 c HA 0.991 5.737 4.570 0.034 -0.156 0.327 18 c C -1.706 172.413 174.090 0.048 0.000 1.238 18 c CA -1.918 54.428 56.329 0.028 0.000 1.727 18 c CB 2.134 44.651 42.510 0.011 0.000 2.256 18 c HN 0.699 8.937 8.230 0.013 0.000 0.489 19 Q N 1.800 121.647 119.800 0.078 0.000 2.833 19 Q HA 0.371 4.741 4.340 0.050 0.000 0.340 19 Q C -2.296 173.760 176.000 0.094 0.000 0.800 19 Q CA -0.906 54.942 55.803 0.075 0.000 0.821 19 Q CB 2.142 30.926 28.738 0.078 0.000 1.340 19 Q HN 1.007 9.225 8.270 0.097 0.110 0.515 20 R N -0.788 119.753 120.500 0.069 0.000 2.664 20 R HA 0.865 5.395 4.340 0.084 -0.140 0.286 20 R C -0.642 175.676 176.300 0.031 0.000 0.967 20 R CA -1.515 54.621 56.100 0.059 0.000 0.933 20 R CB 2.146 32.465 30.300 0.031 0.000 1.146 20 R HN 0.413 8.712 8.270 0.048 0.000 0.468 21 M N 0.000 119.614 119.600 0.023 0.000 2.572 21 M HA 0.000 4.427 4.480 -0.089 0.000 0.227 21 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 21 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 21 M HN 0.000 8.200 8.290 0.055 0.123 0.411