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 1prm_1_A DATA FIRST_RESID 71 DATA SEQUENCE AFAPPLPRR 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 71 A HA 0.000 4.283 4.320 -0.061 0.000 0.244 71 A C 0.000 177.532 177.584 -0.087 0.000 1.274 71 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 71 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 72 F N 2.422 122.372 119.950 -0.000 0.000 2.404 72 F HA 0.103 4.630 4.527 -0.000 0.000 0.358 72 F C -0.653 175.147 175.800 -0.000 0.000 1.120 72 F CA -1.234 56.766 58.000 -0.000 0.000 1.144 72 F CB 1.001 40.001 39.000 -0.000 0.000 1.133 72 F HN -0.206 8.230 8.300 0.228 0.000 0.495 73 A N 6.465 129.386 122.820 0.168 0.000 2.492 73 A HA 0.033 4.399 4.320 0.076 0.000 0.236 73 A C -2.146 175.515 177.584 0.128 0.000 1.078 73 A CA -1.136 50.967 52.037 0.110 0.000 0.773 73 A CB -0.598 18.443 19.000 0.068 0.000 1.023 73 A HN 0.236 8.444 8.150 0.097 0.000 0.504 74 P HA 0.075 4.527 4.420 0.052 0.000 0.266 74 P C -2.213 175.117 177.300 0.051 0.000 1.195 74 P CA -1.202 61.931 63.100 0.055 0.000 0.768 74 P CB -0.368 31.353 31.700 0.035 0.000 0.838 75 P HA -0.074 4.364 4.420 0.030 0.000 0.262 75 P C -0.373 176.939 177.300 0.020 0.000 1.199 75 P CA -0.190 62.922 63.100 0.020 0.000 0.763 75 P CB 0.260 31.957 31.700 -0.004 0.000 0.790 76 L N 4.422 125.660 121.223 0.025 0.000 2.640 76 L HA -0.110 4.242 4.340 0.020 0.000 0.280 76 L C -0.523 176.354 176.870 0.011 0.000 1.229 76 L CA -0.649 54.202 54.840 0.019 0.000 0.919 76 L CB -0.790 41.281 42.059 0.020 0.000 1.168 76 L HN -0.004 8.245 8.230 0.032 0.000 0.496 77 P HA 0.002 4.424 4.420 0.004 0.000 0.272 77 P C -1.325 175.978 177.300 0.005 0.000 1.254 77 P CA -0.641 62.463 63.100 0.006 0.000 0.795 77 P CB 0.711 32.414 31.700 0.006 0.000 1.022 78 R N 0.019 120.521 120.500 0.003 0.000 2.390 78 R HA 0.021 4.363 4.340 0.003 0.000 0.291 78 R C 0.415 176.717 176.300 0.003 0.000 1.070 78 R CA -0.174 55.927 56.100 0.002 0.000 1.014 78 R CB 0.445 30.746 30.300 0.001 0.000 1.007 78 R HN 0.146 8.417 8.270 0.002 0.000 0.466 79 R N 0.000 120.502 120.500 0.003 0.000 2.786 79 R HA 0.000 4.342 4.340 0.003 0.000 0.208 79 R CA 0.000 56.102 56.100 0.003 0.000 0.921 79 R CB 0.000 30.302 30.300 0.003 0.000 0.687 79 R HN 0.000 8.272 8.270 0.003 0.000 0.535