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 1exy_1_B DATA FIRST_RESID 101 DATA SEQUENCE MPKTRRRPRR SQRKRP 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 101 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 101 M C 0.000 176.300 176.300 -0.000 0.000 1.140 101 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 101 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 102 P HA 0.194 4.614 4.420 -0.000 0.000 0.275 102 P C -1.233 176.067 177.300 -0.000 0.000 1.270 102 P CA -0.564 62.536 63.100 -0.000 0.000 0.791 102 P CB 0.583 32.283 31.700 -0.000 0.000 1.089 103 K N -0.781 119.619 120.400 -0.000 0.000 2.485 103 K HA -0.125 4.195 4.320 -0.000 0.000 0.277 103 K C 0.135 176.735 176.600 -0.000 0.000 0.990 103 K CA -0.017 56.270 56.287 -0.000 0.000 0.994 103 K CB 0.202 32.702 32.500 -0.000 0.000 0.906 103 K HN 0.021 8.271 8.250 -0.000 0.000 0.488 104 T N 2.242 116.796 114.554 -0.000 0.000 2.794 104 T HA 0.005 4.355 4.350 -0.000 0.000 0.296 104 T C 0.240 174.940 174.700 -0.000 0.000 0.949 104 T CA 0.218 62.318 62.100 -0.000 0.000 1.101 104 T CB 0.033 68.901 68.868 -0.000 0.000 0.905 104 T HN 0.001 8.241 8.240 -0.000 0.000 0.516 105 R N 5.655 126.155 120.500 -0.000 0.000 2.797 105 R HA 0.310 4.650 4.340 -0.000 0.000 0.251 105 R C -0.204 176.096 176.300 -0.000 0.000 1.107 105 R CA -0.290 55.809 56.100 -0.000 0.000 1.084 105 R CB 1.069 31.369 30.300 -0.000 0.000 1.205 105 R HN 0.464 8.734 8.270 -0.000 0.000 0.515 106 R N 0.090 120.590 120.500 -0.000 0.000 2.502 106 R HA 0.193 4.533 4.340 -0.000 0.000 0.174 106 R C -0.451 175.849 176.300 -0.000 0.000 1.201 106 R CA 0.381 56.481 56.100 -0.000 0.000 1.151 106 R CB 0.334 30.634 30.300 -0.000 0.000 1.202 106 R HN 0.108 8.378 8.270 -0.000 0.000 0.509 107 R N 4.095 124.595 120.500 -0.000 0.000 2.484 107 R HA 0.072 4.412 4.340 -0.000 0.000 0.293 107 R C -1.566 174.734 176.300 -0.000 0.000 1.023 107 R CA -0.823 55.277 56.100 -0.000 0.000 1.037 107 R CB -0.254 30.046 30.300 -0.000 0.000 0.951 107 R HN 0.007 8.277 8.270 -0.000 0.000 0.418 108 P HA 0.125 4.545 4.420 -0.000 0.000 0.293 108 P C -0.890 176.410 177.300 -0.000 0.000 1.304 108 P CA -1.188 61.912 63.100 -0.000 0.000 0.767 108 P CB 0.759 32.459 31.700 -0.000 0.000 1.247 109 R N 0.116 120.616 120.500 -0.000 0.000 2.402 109 R HA -0.149 4.191 4.340 -0.000 0.000 0.331 109 R C 1.633 177.933 176.300 -0.000 0.000 1.040 109 R CA 0.507 56.607 56.100 -0.000 0.000 0.980 109 R CB -0.621 29.680 30.300 -0.000 0.000 0.967 109 R HN 0.439 8.709 8.270 -0.000 0.000 0.440 110 R N 7.399 127.899 120.500 -0.000 0.000 2.386 110 R HA -0.539 3.801 4.340 -0.000 0.000 0.252 110 R C 1.642 177.942 176.300 -0.000 0.000 1.058 110 R CA 3.057 59.157 56.100 -0.000 0.000 0.938 110 R CB -0.999 29.301 30.300 -0.000 0.000 0.931 110 R HN 0.656 8.926 8.270 -0.000 0.000 0.455 111 S N -3.113 112.587 115.700 -0.000 0.000 2.413 111 S HA -0.335 4.135 4.470 -0.000 0.000 0.237 111 S C 0.732 175.332 174.600 -0.000 0.000 1.044 111 S CA 2.515 60.715 58.200 -0.000 0.000 1.024 111 S CB -0.547 62.653 63.200 -0.000 0.000 0.829 111 S HN -0.007 8.279 8.310 -0.000 0.024 0.475 112 Q N -0.307 119.493 119.800 -0.000 0.000 2.096 112 Q HA -0.164 4.176 4.340 -0.000 0.000 0.197 112 Q C -0.184 175.816 176.000 -0.000 0.000 0.964 112 Q CA 1.547 57.350 55.803 -0.000 0.000 0.838 112 Q CB 0.854 29.592 28.738 -0.000 0.000 0.906 112 Q HN -0.411 7.793 8.270 -0.000 0.066 0.444 113 R N -0.212 120.288 120.500 -0.000 0.000 2.435 113 R HA -0.143 4.197 4.340 -0.000 0.000 0.325 113 R C 0.154 176.454 176.300 -0.000 0.000 1.149 113 R CA 0.527 56.627 56.100 -0.000 0.000 0.995 113 R CB -1.058 29.242 30.300 -0.000 0.000 1.008 113 R HN -0.555 7.715 8.270 -0.000 0.000 0.470 114 K N 5.113 125.513 120.400 -0.000 0.000 2.564 114 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 114 K C -0.063 176.537 176.600 -0.000 0.000 1.073 114 K CA 0.262 56.549 56.287 -0.000 0.000 1.137 114 K CB 0.573 33.073 32.500 -0.000 0.000 1.490 114 K HN -0.182 8.068 8.250 -0.000 0.000 0.466 115 R N 1.680 122.180 120.500 -0.000 0.000 2.458 115 R HA 0.049 4.389 4.340 -0.000 0.000 0.303 115 R C -1.182 175.118 176.300 -0.000 0.000 1.013 115 R CA -0.769 55.331 56.100 -0.000 0.000 1.026 115 R CB -0.664 29.636 30.300 -0.000 0.000 0.948 115 R HN 0.256 8.526 8.270 -0.000 0.000 0.417 116 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 116 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 116 P CB 0.000 31.700 31.700 -0.000 0.000 0.726