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 1s7w_1_I DATA FIRST_RESID 1 DATA SEQUENCE KALYNFATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.589 176.600 -0.018 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 2 A N 2.145 124.942 122.820 -0.039 0.000 2.275 2 A HA 0.681 5.001 4.320 -0.000 0.000 0.282 2 A C -0.816 176.738 177.584 -0.050 0.000 1.275 2 A CA -0.364 51.641 52.037 -0.054 0.000 0.842 2 A CB 0.288 19.235 19.000 -0.089 0.000 1.280 2 A HN 0.563 nan 8.150 nan 0.000 0.508 3 L N -1.799 119.389 121.223 -0.059 0.000 2.386 3 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 3 L C -1.529 175.319 176.870 -0.037 0.000 0.993 3 L CA -0.404 54.433 54.840 -0.005 0.000 0.819 3 L CB 1.426 43.499 42.059 0.024 0.000 1.294 3 L HN 0.580 nan 8.230 nan 0.000 0.414 4 Y N 3.325 123.650 120.300 0.040 0.000 2.336 4 Y HA 0.365 4.915 4.550 -0.000 0.000 0.335 4 Y C 0.728 176.674 175.900 0.076 0.000 1.046 4 Y CA 0.238 58.368 58.100 0.051 0.000 1.198 4 Y CB 0.827 39.321 38.460 0.058 0.000 1.182 4 Y HN 0.700 nan 8.280 nan 0.000 0.502 5 N N 2.053 120.887 118.700 0.224 0.000 2.467 5 N HA 0.098 4.838 4.740 -0.000 0.000 0.262 5 N C -0.249 175.410 175.510 0.249 0.000 1.234 5 N CA -0.598 52.567 53.050 0.192 0.000 0.952 5 N CB 0.730 39.289 38.487 0.121 0.000 1.158 5 N HN 0.465 nan 8.380 nan 0.000 0.463 6 F N 1.117 121.099 119.950 0.055 0.000 2.558 6 F HA 0.486 5.013 4.527 -0.000 0.000 0.172 6 F C 0.715 176.532 175.800 0.027 0.000 0.933 6 F CA -0.280 57.742 58.000 0.035 0.000 0.974 6 F CB -0.570 38.444 39.000 0.024 0.000 2.263 6 F HN 0.425 nan 8.300 nan 0.000 0.690 7 A N 0.570 123.325 122.820 -0.109 0.000 2.483 7 A HA 0.369 4.689 4.320 -0.000 0.000 0.238 7 A C 0.079 177.662 177.584 -0.002 0.000 1.070 7 A CA 0.222 52.189 52.037 -0.115 0.000 0.770 7 A CB -0.871 18.112 19.000 -0.027 0.000 1.008 7 A HN 0.642 nan 8.150 nan 0.000 0.497 8 T N 0.900 115.440 114.554 -0.025 0.000 2.788 8 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 8 T C 0.864 175.572 174.700 0.013 0.000 1.007 8 T CA -0.860 61.240 62.100 0.001 0.000 1.005 8 T CB 0.188 69.049 68.868 -0.011 0.000 1.012 8 T HN 0.507 nan 8.240 nan 0.000 0.530 9 M N 0.000 119.610 119.600 0.016 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.310 55.300 0.017 0.000 0.988 9 M CB 0.000 32.609 32.600 0.015 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411