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 1hy2_1_E DATA FIRST_RESID 2 DATA SEQUENCE ccHPQcGAAY Sc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 174.088 174.090 -0.004 0.000 1.270 2 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 2 c CB 0.000 42.472 42.510 -0.063 0.000 2.134 3 c N 5.066 123.687 118.600 0.034 0.000 2.976 3 c HA 0.469 5.038 4.570 -0.001 0.000 0.274 3 c C -0.071 174.057 174.090 0.063 0.000 1.487 3 c CA 0.043 56.397 56.329 0.041 0.000 1.789 3 c CB -1.605 40.932 42.510 0.045 0.000 2.771 3 c HN 0.877 nan 8.230 nan 0.000 0.551 4 H N 0.523 119.577 119.070 -0.027 0.000 2.679 4 H HA 0.277 4.833 4.556 -0.001 0.000 0.360 4 H C -2.402 172.905 175.328 -0.034 0.000 1.105 4 H CA -1.408 54.626 56.048 -0.023 0.000 1.196 4 H CB 2.590 32.341 29.762 -0.018 0.000 1.636 4 H HN -0.208 nan 8.280 nan 0.000 0.531 5 P HA -0.180 nan 4.420 nan 0.000 0.218 5 P C 1.401 178.791 177.300 0.149 0.000 1.146 5 P CA 1.367 64.470 63.100 0.004 0.000 0.820 5 P CB 0.294 31.928 31.700 -0.110 0.000 0.778 6 Q N -0.591 119.456 119.800 0.412 0.000 2.167 6 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 6 Q C 1.269 177.300 176.000 0.052 0.000 0.970 6 Q CA 1.637 57.536 55.803 0.159 0.000 0.855 6 Q CB -0.351 28.397 28.738 0.017 0.000 0.911 6 Q HN 0.336 nan 8.270 nan 0.000 0.438 7 c N -1.811 116.819 118.600 0.050 0.000 2.625 7 c HA 0.624 5.193 4.570 -0.001 0.000 0.285 7 c C 1.316 175.385 174.090 -0.034 0.000 1.279 7 c CA -0.212 56.113 56.329 -0.007 0.000 1.698 7 c CB -0.935 41.565 42.510 -0.016 0.000 1.821 7 c HN 0.609 nan 8.230 nan 0.000 0.600 8 G N 0.341 109.124 108.800 -0.028 0.000 2.131 8 G HA2 0.095 4.054 3.960 -0.001 0.000 0.223 8 G HA3 0.095 4.054 3.960 -0.001 0.000 0.223 8 G C 0.259 175.080 174.900 -0.131 0.000 0.990 8 G CA 0.087 45.145 45.100 -0.069 0.000 0.671 8 G HN 1.597 nan 8.290 nan 0.000 0.521 9 A N 0.039 122.796 122.820 -0.105 0.000 2.512 9 A HA 0.558 4.877 4.320 -0.001 0.000 0.278 9 A C 1.341 178.848 177.584 -0.129 0.000 1.128 9 A CA 1.600 53.549 52.037 -0.147 0.000 0.818 9 A CB -0.152 18.809 19.000 -0.065 0.000 1.044 9 A HN 1.987 nan 8.150 nan 0.000 0.526 10 A N 3.542 126.230 122.820 -0.219 0.000 2.606 10 A HA 0.557 4.877 4.320 -0.001 0.000 0.290 10 A C 0.206 177.949 177.584 0.265 0.000 1.174 10 A CA -0.292 51.732 52.037 -0.022 0.000 0.958 10 A CB 0.154 19.147 19.000 -0.011 0.000 1.194 10 A HN 0.794 nan 8.150 nan 0.000 0.526 11 Y N -0.580 119.719 120.300 -0.001 0.000 2.876 11 Y HA 0.549 5.098 4.550 -0.000 0.000 0.318 11 Y C 0.638 176.536 175.900 -0.004 0.000 1.275 11 Y CA -1.141 56.958 58.100 -0.001 0.000 1.144 11 Y CB 1.481 39.942 38.460 0.002 0.000 1.376 11 Y HN 0.196 nan 8.280 nan 0.000 0.589 12 S N 0.237 116.047 115.700 0.182 0.000 2.640 12 S HA 0.548 5.017 4.470 -0.001 0.000 0.320 12 S C -0.944 173.700 174.600 0.074 0.000 1.097 12 S CA -0.733 57.519 58.200 0.087 0.000 1.092 12 S CB 0.126 63.352 63.200 0.045 0.000 0.988 12 S HN 0.564 nan 8.310 nan 0.000 0.470 13 c N 0.000 118.636 118.600 0.061 0.000 2.653 13 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 13 c CA 0.000 56.358 56.329 0.048 0.000 1.963 13 c CB 0.000 42.537 42.510 0.046 0.000 2.134 13 c HN 0.000 nan 8.230 nan 0.000 0.568