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 1r9i_20_A DATA FIRST_RESID 2 DATA SEQUENCE RLccGFXKSC RSRQcKXHRc 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 R HA 0.000 4.275 4.340 -0.108 0.000 0.208 2 R C 0.000 176.070 176.300 -0.383 0.000 0.893 2 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 2 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 3 L N 1.056 122.041 121.223 -0.396 0.000 2.044 3 L HA 0.001 3.710 4.340 -1.052 0.000 0.218 3 L C 0.428 176.717 176.870 -0.968 0.000 1.133 3 L CA 1.779 56.194 54.840 -0.709 0.000 1.742 3 L CB 0.299 42.241 42.059 -0.195 0.000 1.442 3 L HN -0.209 7.904 8.230 -0.194 0.000 0.839 4 c N -1.215 117.112 118.600 -0.454 0.000 2.376 4 c HA -0.250 4.209 4.570 -0.321 -0.081 0.275 4 c C 2.713 176.641 174.090 -0.270 0.000 1.200 4 c CA 2.875 58.986 56.329 -0.363 0.000 1.756 4 c CB -1.957 40.244 42.510 -0.516 0.000 2.050 4 c HN 0.209 8.270 8.230 -0.282 0.000 0.460 5 c N -1.200 117.318 118.600 -0.137 0.000 2.481 5 c HA -0.103 4.442 4.570 -0.041 0.000 0.275 5 c C 1.554 175.575 174.090 -0.115 0.000 1.419 5 c CA 1.300 57.594 56.329 -0.059 0.000 1.773 5 c CB -1.542 40.996 42.510 0.046 0.000 1.862 5 c HN 0.331 8.533 8.230 -0.048 0.000 0.530 6 G N -0.043 108.601 108.800 -0.260 0.000 2.492 6 G HA2 -0.028 3.897 3.960 -0.059 0.000 0.214 6 G HA3 -0.028 3.906 3.960 -0.241 -0.119 0.214 6 G C -0.942 173.926 174.900 -0.052 0.000 1.147 6 G CA 0.407 45.397 45.100 -0.182 0.000 0.809 6 G HN -0.424 7.458 8.290 -0.405 0.165 0.533 10 S N -0.726 115.092 115.700 0.196 0.000 2.475 10 S HA 0.239 4.743 4.470 0.057 0.000 0.224 10 S C 0.971 175.538 174.600 -0.056 0.000 1.042 10 S CA 1.429 59.654 58.200 0.042 0.000 0.935 10 S CB 1.407 64.600 63.200 -0.012 0.000 0.801 10 S HN -0.245 8.231 8.310 0.276 0.000 0.509 11 C N 1.933 121.186 119.300 -0.078 0.000 2.403 11 C HA -0.441 3.904 4.460 -0.192 0.000 0.282 11 C C 0.454 175.397 174.990 -0.079 0.000 1.200 11 C CA 2.569 61.522 59.018 -0.109 0.000 1.846 11 C CB -1.002 26.704 27.740 -0.057 0.000 2.115 11 C HN -0.332 7.869 8.230 -0.049 0.000 0.497 12 R N -1.922 118.553 120.500 -0.041 0.000 2.323 12 R HA -0.044 4.279 4.340 -0.028 0.000 0.198 12 R C -0.238 176.041 176.300 -0.035 0.000 0.988 12 R CA 0.565 56.648 56.100 -0.028 0.000 1.041 12 R CB 0.014 30.309 30.300 -0.008 0.000 0.926 12 R HN -0.066 8.135 8.270 -0.022 0.056 0.476 13 S N -0.830 114.836 115.700 -0.057 0.000 2.632 13 S HA 0.082 4.534 4.470 -0.031 0.000 0.271 13 S C 0.664 175.231 174.600 -0.055 0.000 1.260 13 S CA -1.224 56.945 58.200 -0.051 0.000 1.010 13 S CB 1.912 65.078 63.200 -0.058 0.000 0.965 13 S HN -0.282 7.891 8.310 -0.079 0.089 0.534 14 R N 5.342 125.824 120.500 -0.031 0.000 2.115 14 R HA -0.210 4.121 4.340 -0.016 0.000 0.230 14 R C 1.760 178.053 176.300 -0.013 0.000 1.111 14 R CA 2.779 58.869 56.100 -0.017 0.000 0.976 14 R CB -0.212 30.085 30.300 -0.006 0.000 0.870 14 R HN 0.595 8.851 8.270 -0.023 0.000 0.445 15 Q N -1.140 118.648 119.800 -0.019 0.000 2.224 15 Q HA -0.181 4.182 4.340 0.039 0.000 0.203 15 Q C 0.727 176.709 176.000 -0.029 0.000 0.970 15 Q CA 2.526 58.334 55.803 0.008 0.000 0.865 15 Q CB 0.070 28.812 28.738 0.007 0.000 0.922 15 Q HN -0.328 7.908 8.270 -0.025 0.019 0.445 16 c N -4.051 114.432 118.600 -0.195 0.000 2.563 16 c HA 0.188 3.910 4.570 -1.414 0.000 0.268 16 c C 1.021 174.970 174.090 -0.235 0.000 1.365 16 c CA -0.151 55.840 56.329 -0.564 0.000 1.754 16 c CB -1.136 41.112 42.510 -0.437 0.000 1.932 16 c HN 0.087 8.063 8.230 -0.136 0.172 0.536 20 R N -0.281 120.249 120.500 0.050 0.000 2.193 20 R HA -0.070 4.279 4.340 0.015 0.000 0.229 20 R C -0.186 176.132 176.300 0.030 0.000 1.110 20 R CA 0.567 56.679 56.100 0.021 0.000 0.988 20 R CB 0.064 30.360 30.300 -0.006 0.000 0.871 20 R HN 0.222 8.492 8.270 0.000 0.000 0.458 21 c N 0.000 118.629 118.600 0.049 0.000 0.000 21 c HA 0.000 4.580 4.570 0.017 0.000 0.000 21 c CA 0.000 56.345 56.329 0.027 0.000 0.000 21 c CB 0.000 42.519 42.510 0.015 0.000 0.000 21 c HN 0.000 8.235 8.230 0.086 0.046 0.000