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 1nj0_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKRIHIGPGR AFYTTK 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 4 R HA 0.000 4.332 4.340 -0.014 0.000 0.208 4 R C 0.000 176.278 176.300 -0.037 0.000 0.893 4 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 4 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 5 K N 2.668 123.035 120.400 -0.055 0.000 2.326 5 K HA -0.025 4.359 4.320 -0.109 -0.130 0.275 5 K C -0.011 176.522 176.600 -0.112 0.000 1.018 5 K CA -0.242 55.987 56.287 -0.098 0.000 0.962 5 K CB 0.614 33.049 32.500 -0.109 0.000 0.953 5 K HN -0.244 7.978 8.250 -0.046 0.000 0.475 6 R N 3.008 123.399 120.500 -0.181 0.000 2.548 6 R HA 0.268 4.466 4.340 -0.236 0.000 0.280 6 R C -2.674 173.346 176.300 -0.467 0.000 1.061 6 R CA -0.343 55.595 56.100 -0.270 0.000 0.915 6 R CB 3.248 33.479 30.300 -0.116 0.000 1.210 6 R HN -0.011 8.133 8.270 -0.209 0.000 0.442 7 I N 2.051 122.190 120.570 -0.718 0.000 2.529 7 I HA 0.333 4.423 4.170 -0.311 -0.106 0.284 7 I C -1.355 174.457 176.117 -0.507 0.000 1.088 7 I CA -0.575 60.440 61.300 -0.475 0.000 1.062 7 I CB 2.522 40.389 38.000 -0.221 0.000 1.218 7 I HN 0.202 7.936 8.210 -0.794 0.000 0.442 8 H N 5.431 124.636 119.070 0.226 0.000 2.966 8 H HA 0.243 4.890 4.556 0.152 0.000 0.347 8 H C -1.805 173.706 175.328 0.304 0.000 1.048 8 H CA -1.321 54.868 56.048 0.236 0.000 1.295 8 H CB 2.846 32.714 29.762 0.178 0.000 1.744 8 H HN 0.205 8.382 8.280 0.037 0.125 0.513 9 I N 2.323 123.070 120.570 0.295 0.000 2.439 9 I HA 0.371 4.833 4.170 0.185 -0.180 0.285 9 I C -0.462 175.748 176.117 0.155 0.000 1.021 9 I CA -1.079 60.335 61.300 0.191 0.000 1.091 9 I CB 0.634 38.703 38.000 0.117 0.000 1.242 9 I HN 0.261 8.626 8.210 0.258 0.000 0.439 10 G N 7.506 116.392 108.800 0.144 0.000 3.211 10 G HA2 0.521 4.536 3.960 0.092 0.000 0.167 10 G HA3 0.521 4.557 3.960 0.128 0.000 0.167 10 G C -2.420 172.518 174.900 0.063 0.000 1.212 10 G CA -0.762 44.402 45.100 0.107 0.000 0.928 10 G HN -0.232 8.146 8.290 0.146 0.000 0.607 11 P HA 0.037 4.471 4.420 0.024 0.000 0.235 11 P C -0.705 176.606 177.300 0.019 0.000 1.765 11 P CA -0.492 62.627 63.100 0.031 0.000 1.034 11 P CB -1.974 29.744 31.700 0.031 0.000 1.984 12 G N 1.094 109.898 108.800 0.006 0.000 2.130 12 G HA2 -0.350 3.593 3.960 -0.029 0.000 0.216 12 G HA3 -0.350 3.600 3.960 -0.017 0.000 0.216 12 G C -1.130 173.737 174.900 -0.054 0.000 0.999 12 G CA -0.279 44.809 45.100 -0.021 0.000 0.686 12 G HN 0.199 8.433 8.290 0.011 0.062 0.515 13 R N -2.205 118.270 120.500 -0.041 0.000 2.575 13 R HA 0.218 4.408 4.340 -0.250 0.000 0.281 13 R C -1.525 174.595 176.300 -0.299 0.000 1.272 13 R CA -2.695 53.321 56.100 -0.140 0.000 1.417 13 R CB -1.431 28.962 30.300 0.154 0.000 1.121 13 R HN 0.063 8.228 8.270 0.009 0.111 0.583 14 A N 3.105 125.674 122.820 -0.419 0.000 2.409 14 A HA 0.076 4.332 4.320 -0.107 0.000 0.262 14 A C -1.152 176.080 177.584 -0.586 0.000 1.113 14 A CA 0.161 52.012 52.037 -0.310 0.000 0.790 14 A CB 0.826 19.719 19.000 -0.177 0.000 1.046 14 A HN 0.240 8.168 8.150 -0.370 0.000 0.496 15 F N 1.230 121.241 119.950 0.102 0.000 2.671 15 F HA 0.018 4.589 4.527 0.073 0.000 0.384 15 F C -1.955 173.836 175.800 -0.015 0.000 1.351 15 F CA -0.800 57.243 58.000 0.072 0.000 1.151 15 F CB 1.641 40.752 39.000 0.185 0.000 1.147 15 F HN -0.024 8.366 8.300 0.149 0.000 0.513 16 Y N 2.968 123.287 120.300 0.033 0.000 2.452 16 Y HA 0.222 4.857 4.550 -0.047 -0.114 0.348 16 Y C -0.934 174.961 175.900 -0.008 0.000 0.985 16 Y CA 0.127 58.219 58.100 -0.014 0.000 1.214 16 Y CB 0.493 38.942 38.460 -0.018 0.000 1.136 16 Y HN -0.425 7.986 8.280 0.219 0.000 0.523 17 T N 9.398 123.766 114.554 -0.310 0.000 3.186 17 T HA 0.399 4.715 4.350 -0.056 0.000 0.320 17 T C -0.879 173.651 174.700 -0.284 0.000 0.955 17 T CA -1.328 60.665 62.100 -0.178 0.000 1.030 17 T CB 1.148 69.986 68.868 -0.051 0.000 1.013 17 T HN 0.641 8.594 8.240 -0.479 0.000 0.454 18 T N 6.650 121.054 114.554 -0.249 0.000 3.234 18 T HA 0.128 4.349 4.350 -0.214 0.000 0.235 18 T C -0.311 174.345 174.700 -0.073 0.000 0.971 18 T CA -0.293 61.694 62.100 -0.188 0.000 1.292 18 T CB 0.939 69.704 68.868 -0.172 0.000 0.994 18 T HN 0.003 8.152 8.240 -0.153 0.000 0.412 19 K N 0.000 120.386 120.400 -0.023 0.000 2.780 19 K HA 0.000 4.328 4.320 0.013 0.000 0.191 19 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 19 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 19 K HN 0.000 8.250 8.250 0.001 0.000 0.543