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 2z5k_1_B DATA FIRST_RESID 68 DATA SEQUENCE PRVRYNPYTT RP 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 68 P HA 0.000 nan 4.420 nan 0.000 0.216 68 P C 0.000 177.288 177.300 -0.019 0.000 1.155 68 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 68 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 69 R N 1.674 122.162 120.500 -0.020 0.000 2.599 69 R HA 0.761 5.101 4.340 0.000 0.000 0.295 69 R C -0.920 175.370 176.300 -0.018 0.000 0.963 69 R CA -0.423 55.661 56.100 -0.027 0.000 0.883 69 R CB 2.396 32.674 30.300 -0.037 0.000 1.171 69 R HN 0.306 nan 8.270 nan 0.000 0.450 70 V N 3.812 123.717 119.914 -0.015 0.000 3.041 70 V HA 0.248 4.368 4.120 0.000 0.000 0.243 70 V C 0.052 176.152 176.094 0.011 0.000 1.684 70 V CA 0.069 62.368 62.300 -0.001 0.000 1.063 70 V CB 0.260 32.084 31.823 0.002 0.000 0.978 70 V HN 0.667 nan 8.190 nan 0.000 0.413 71 R N 0.270 120.774 120.500 0.006 0.000 2.679 71 R HA 0.286 4.626 4.340 0.000 0.000 0.269 71 R C -0.543 175.779 176.300 0.037 0.000 1.076 71 R CA -0.190 55.928 56.100 0.031 0.000 1.160 71 R CB 0.420 30.731 30.300 0.018 0.000 1.054 71 R HN 0.458 nan 8.270 nan 0.000 0.507 72 Y N 1.887 122.165 120.300 -0.037 0.000 2.511 72 Y HA 0.018 4.568 4.550 0.001 0.000 0.332 72 Y C -0.519 175.339 175.900 -0.070 0.000 1.177 72 Y CA 0.416 58.491 58.100 -0.043 0.000 1.422 72 Y CB 0.540 38.982 38.460 -0.030 0.000 1.271 72 Y HN 0.453 nan 8.280 nan 0.000 0.550 73 N N 7.363 125.499 118.700 -0.940 0.000 2.369 73 N HA 0.174 4.914 4.740 0.000 0.000 0.287 73 N C -2.332 172.554 175.510 -1.041 0.000 1.067 73 N CA -1.172 51.362 53.050 -0.860 0.000 0.888 73 N CB 2.309 40.475 38.487 -0.536 0.000 1.616 73 N HN 0.441 nan 8.380 nan 0.000 0.482 74 P HA -0.035 nan 4.420 nan 0.000 0.229 74 P C -0.679 176.611 177.300 -0.015 0.000 1.160 74 P CA 1.153 64.114 63.100 -0.232 0.000 0.777 74 P CB 0.146 31.908 31.700 0.103 0.000 0.814 75 Y N -2.781 117.422 120.300 -0.161 0.000 2.656 75 Y HA 0.648 5.197 4.550 -0.001 0.000 0.334 75 Y C -0.850 174.989 175.900 -0.101 0.000 1.179 75 Y CA -1.358 56.682 58.100 -0.099 0.000 1.050 75 Y CB 0.460 38.885 38.460 -0.058 0.000 1.308 75 Y HN -0.229 nan 8.280 nan 0.000 0.456 76 T N -2.054 112.499 114.554 -0.001 0.000 2.829 76 T HA 0.340 4.690 4.350 0.000 0.000 0.280 76 T C 0.198 174.964 174.700 0.109 0.000 0.999 76 T CA -0.365 61.707 62.100 -0.046 0.000 0.983 76 T CB 1.644 70.474 68.868 -0.063 0.000 0.968 76 T HN 0.798 nan 8.240 nan 0.000 0.446 77 T N 1.746 116.354 114.554 0.090 0.000 2.867 77 T HA -0.014 4.337 4.350 0.000 0.000 0.268 77 T C 0.721 175.451 174.700 0.051 0.000 1.057 77 T CA 1.077 63.240 62.100 0.105 0.000 1.136 77 T CB -0.194 68.727 68.868 0.089 0.000 0.874 77 T HN 0.755 nan 8.240 nan 0.000 0.466 78 R N 2.344 122.858 120.500 0.024 0.000 2.287 78 R HA 0.490 4.830 4.340 0.000 0.000 0.316 78 R C -2.635 173.669 176.300 0.006 0.000 1.050 78 R CA -1.625 54.482 56.100 0.012 0.000 0.983 78 R CB 0.053 30.355 30.300 0.004 0.000 1.140 78 R HN 0.137 nan 8.270 nan 0.000 0.528 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.105 63.100 0.008 0.000 0.800 79 P CB 0.000 31.708 31.700 0.013 0.000 0.726