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 2mha_1_F DATA FIRST_RESID 1 DATA SEQUENCE RGYVYQGL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.115 56.100 0.025 0.000 0.921 1 R CB 0.000 30.313 30.300 0.022 0.000 0.687 2 G N -0.181 108.658 108.800 0.064 0.000 2.601 2 G HA2 0.558 4.518 3.960 -0.000 0.000 0.317 2 G HA3 0.558 4.518 3.960 -0.000 0.000 0.317 2 G C -1.726 173.279 174.900 0.176 0.000 1.246 2 G CA -0.043 45.120 45.100 0.105 0.000 1.012 2 G HN 0.292 nan 8.290 nan 0.000 0.494 3 Y N -0.964 119.322 120.300 -0.023 0.000 2.567 3 Y HA 0.518 5.068 4.550 -0.000 0.000 0.333 3 Y C 0.331 176.172 175.900 -0.099 0.000 1.106 3 Y CA -1.520 56.489 58.100 -0.151 0.000 1.157 3 Y CB 2.367 40.606 38.460 -0.368 0.000 1.277 3 Y HN 0.412 nan 8.280 nan 0.000 0.490 4 V N 1.347 120.509 119.914 -1.252 0.000 2.771 4 V HA 0.259 4.379 4.120 -0.000 0.000 0.355 4 V C -1.098 174.634 176.094 -0.603 0.000 1.289 4 V CA -0.962 60.940 62.300 -0.663 0.000 1.231 4 V CB -1.631 29.974 31.823 -0.363 0.000 1.396 4 V HN 0.516 nan 8.190 nan 0.000 0.628 5 Y N 0.196 120.147 120.300 -0.582 0.000 2.652 5 Y HA 0.550 5.100 4.550 0.000 0.000 0.344 5 Y C 0.512 176.320 175.900 -0.153 0.000 1.254 5 Y CA -0.611 57.326 58.100 -0.272 0.000 1.480 5 Y CB -0.012 38.383 38.460 -0.109 0.000 1.345 5 Y HN 0.635 nan 8.280 nan 0.000 0.617 6 Q N 0.175 120.040 119.800 0.108 0.000 2.574 6 Q HA 0.502 4.842 4.340 -0.000 0.000 0.265 6 Q C -0.552 175.477 176.000 0.049 0.000 0.975 6 Q CA 0.087 55.917 55.803 0.046 0.000 0.923 6 Q CB 1.769 30.512 28.738 0.007 0.000 1.518 6 Q HN 1.453 nan 8.270 nan 0.000 0.401 7 G N 1.253 110.071 108.800 0.030 0.000 2.814 7 G HA2 0.005 3.965 3.960 -0.000 0.000 0.677 7 G HA3 0.005 3.965 3.960 -0.000 0.000 0.677 7 G C -1.337 173.580 174.900 0.030 0.000 1.429 7 G CA -0.216 44.899 45.100 0.025 0.000 0.868 7 G HN 0.922 nan 8.290 nan 0.000 0.553 8 L N 0.000 121.235 121.223 0.020 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.063 42.059 0.007 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502