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 3oto_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 0.000 174.803 174.900 -0.161 0.000 0.946 2 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 3 K N -0.345 119.897 120.400 -0.262 0.000 2.442 3 K HA 0.008 4.328 4.320 0.000 0.000 0.198 3 K C 2.103 178.524 176.600 -0.298 0.000 1.044 3 K CA 1.031 57.123 56.287 -0.324 0.000 0.948 3 K CB 0.066 32.140 32.500 -0.710 0.000 0.762 3 K HN 0.468 nan 8.250 nan 0.000 0.472 4 G N 0.852 109.481 108.800 -0.285 0.000 2.712 4 G HA2 -0.131 3.829 3.960 0.000 0.000 0.212 4 G HA3 -0.131 3.829 3.960 0.000 0.000 0.212 4 G C 0.088 174.960 174.900 -0.046 0.000 1.142 4 G CA -0.160 44.849 45.100 -0.153 0.000 0.789 4 G HN 0.114 nan 8.290 nan 0.000 0.535 5 D N 0.541 120.903 120.400 -0.064 0.000 2.383 5 D HA 0.126 4.766 4.640 0.000 0.000 0.245 5 D C 1.469 177.744 176.300 -0.042 0.000 1.263 5 D CA -0.295 53.669 54.000 -0.060 0.000 0.936 5 D CB 0.506 41.254 40.800 -0.086 0.000 1.053 5 D HN 0.119 nan 8.370 nan 0.000 0.507 6 R N 2.620 123.109 120.500 -0.019 0.000 2.341 6 R HA -0.016 4.324 4.340 0.000 0.000 0.213 6 R C 0.586 176.852 176.300 -0.056 0.000 1.082 6 R CA 0.768 56.872 56.100 0.007 0.000 1.017 6 R CB 0.275 30.592 30.300 0.028 0.000 0.860 6 R HN 0.224 nan 8.270 nan 0.000 0.473 7 R N 0.334 120.721 120.500 -0.188 0.000 2.997 7 R HA 0.124 4.464 4.340 0.000 0.000 0.358 7 R C -0.898 174.996 176.300 -0.678 0.000 1.191 7 R CA -0.048 55.734 56.100 -0.531 0.000 1.113 7 R CB 1.293 31.230 30.300 -0.606 0.000 1.433 7 R HN 0.132 nan 8.270 nan 0.000 0.584 8 T N -3.955 110.428 114.554 -0.285 0.000 2.841 8 T HA 0.345 4.695 4.350 0.000 0.000 0.296 8 T C 0.839 175.539 174.700 -0.000 0.000 1.166 8 T CA -1.060 60.949 62.100 -0.152 0.000 1.007 8 T CB 2.479 71.281 68.868 -0.109 0.000 1.253 8 T HN -0.136 nan 8.240 nan 0.000 0.511 9 R N 0.349 120.874 120.500 0.042 0.000 2.088 9 R HA 0.024 4.364 4.340 0.000 0.000 0.232 9 R C 2.092 178.424 176.300 0.052 0.000 1.136 9 R CA 1.402 57.544 56.100 0.070 0.000 0.926 9 R CB -0.449 29.890 30.300 0.065 0.000 0.837 9 R HN 0.631 nan 8.270 nan 0.000 0.429 10 R N 0.174 120.692 120.500 0.031 0.000 2.366 10 R HA -0.053 4.287 4.340 0.000 0.000 0.201 10 R C 1.643 177.971 176.300 0.046 0.000 1.057 10 R CA 0.510 56.629 56.100 0.031 0.000 1.086 10 R CB -0.140 30.164 30.300 0.006 0.000 0.914 10 R HN 0.320 nan 8.270 nan 0.000 0.476 11 G N -0.089 108.740 108.800 0.049 0.000 2.497 11 G HA2 -0.124 3.836 3.960 0.000 0.000 0.210 11 G HA3 -0.124 3.836 3.960 0.000 0.000 0.210 11 G C 1.007 175.983 174.900 0.127 0.000 1.177 11 G CA -0.147 45.003 45.100 0.084 0.000 0.822 11 G HN 0.133 nan 8.290 nan 0.000 0.550 12 K N 0.405 120.851 120.400 0.076 0.000 2.555 12 K HA 0.302 4.622 4.320 0.000 0.000 0.193 12 K C 1.891 178.492 176.600 0.002 0.000 1.032 12 K CA -0.023 56.282 56.287 0.029 0.000 1.004 12 K CB -0.115 32.399 32.500 0.023 0.000 0.804 12 K HN 0.341 nan 8.250 nan 0.000 0.496 13 I N -1.164 119.443 120.570 0.061 0.000 2.193 13 I HA -0.238 3.932 4.170 0.000 0.000 0.240 13 I C 1.943 178.124 176.117 0.106 0.000 1.084 13 I CA 1.008 62.348 61.300 0.066 0.000 1.365 13 I CB -0.099 37.953 38.000 0.088 0.000 1.064 13 I HN 0.351 nan 8.210 nan 0.000 0.410 14 W N 2.038 123.312 121.300 -0.044 0.000 2.381 14 W HA -0.152 4.508 4.660 -0.000 0.000 0.323 14 W C 2.550 179.039 176.519 -0.049 0.000 1.194 14 W CA 1.223 58.545 57.345 -0.040 0.000 1.296 14 W CB -0.507 28.934 29.460 -0.032 0.000 1.175 14 W HN -0.162 nan 8.180 nan 0.000 0.465 15 R N 0.417 120.852 120.500 -0.108 0.000 2.328 15 R HA 0.075 4.415 4.340 0.000 0.000 0.207 15 R C 1.421 177.587 176.300 -0.224 0.000 1.056 15 R CA 0.858 56.762 56.100 -0.327 0.000 1.016 15 R CB -0.907 29.292 30.300 -0.169 0.000 0.872 15 R HN 0.398 nan 8.270 nan 0.000 0.471 16 G N 1.608 110.312 108.800 -0.161 0.000 2.356 16 G HA2 -0.334 3.626 3.960 0.000 0.000 0.296 16 G HA3 -0.334 3.626 3.960 0.000 0.000 0.296 16 G C 0.248 174.951 174.900 -0.328 0.000 1.022 16 G CA 0.814 45.788 45.100 -0.210 0.000 0.961 16 G HN 0.471 nan 8.290 nan 0.000 0.510 17 T N -2.600 111.768 114.554 -0.310 0.000 2.898 17 T HA 0.738 5.088 4.350 0.000 0.000 0.283 17 T C -0.245 174.112 174.700 -0.571 0.000 1.059 17 T CA -0.801 61.082 62.100 -0.360 0.000 0.958 17 T CB 1.425 70.217 68.868 -0.126 0.000 1.594 17 T HN 0.368 nan 8.240 nan 0.000 0.598 18 Y N -0.967 119.349 120.300 0.026 0.000 2.386 18 Y HA 0.639 5.189 4.550 0.000 0.000 0.334 18 Y C 0.576 176.498 175.900 0.037 0.000 1.002 18 Y CA -0.916 57.202 58.100 0.031 0.000 1.068 18 Y CB 2.412 40.882 38.460 0.017 0.000 1.203 18 Y HN 1.130 nan 8.280 nan 0.000 0.443 19 G N 1.448 110.369 108.800 0.202 0.000 3.003 19 G HA2 0.190 4.150 3.960 0.000 0.000 0.243 19 G HA3 0.190 4.150 3.960 0.000 0.000 0.243 19 G C -0.174 174.771 174.900 0.074 0.000 1.176 19 G CA -0.751 44.429 45.100 0.134 0.000 0.812 19 G HN 0.497 nan 8.290 nan 0.000 0.584 20 K N -1.186 119.213 120.400 -0.003 0.000 2.243 20 K HA 0.145 4.465 4.320 0.000 0.000 0.201 20 K C 1.548 177.962 176.600 -0.309 0.000 1.051 20 K CA 0.895 57.059 56.287 -0.204 0.000 0.970 20 K CB -0.104 32.180 32.500 -0.361 0.000 0.755 20 K HN 0.484 nan 8.250 nan 0.000 0.465 21 Y N -0.253 120.074 120.300 0.046 0.000 2.503 21 Y HA 0.196 4.746 4.550 0.000 0.000 0.278 21 Y C 0.986 176.918 175.900 0.053 0.000 1.111 21 Y CA 0.015 58.140 58.100 0.042 0.000 1.270 21 Y CB 0.706 39.188 38.460 0.036 0.000 1.063 21 Y HN -0.163 nan 8.280 nan 0.000 0.548 22 R N 1.645 122.264 120.500 0.197 0.000 2.718 22 R HA 0.259 4.599 4.340 0.000 0.000 0.266 22 R C -3.525 172.900 176.300 0.208 0.000 1.776 22 R CA -1.656 54.548 56.100 0.174 0.000 1.567 22 R CB 0.839 31.236 30.300 0.162 0.000 1.336 22 R HN -0.019 nan 8.270 nan 0.000 0.619 23 P HA 0.298 nan 4.420 nan 0.000 0.290 23 P C -0.904 176.420 177.300 0.040 0.000 1.275 23 P CA -0.640 62.515 63.100 0.092 0.000 0.841 23 P CB 0.952 32.664 31.700 0.020 0.000 1.042 24 R N 2.619 123.039 120.500 -0.133 0.000 2.429 24 R HA 0.281 4.621 4.340 0.000 0.000 0.302 24 R C 0.016 176.229 176.300 -0.144 0.000 1.268 24 R CA -0.604 55.342 56.100 -0.256 0.000 1.090 24 R CB -0.406 29.470 30.300 -0.707 0.000 1.102 24 R HN 0.416 nan 8.270 nan 0.000 0.522 25 K N 0.000 120.361 120.400 -0.065 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 25 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543