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 1z3p_1_S DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHXDS 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 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 E N 3.504 123.711 120.200 0.011 0.000 2.277 2 E HA 0.320 4.676 4.350 0.009 0.000 0.274 2 E C -0.264 176.349 176.600 0.022 0.000 1.022 2 E CA -0.576 55.834 56.400 0.016 0.000 0.853 2 E CB 1.349 31.058 29.700 0.016 0.000 1.086 2 E HN 0.344 nan 8.360 nan 0.000 0.397 3 T N -0.553 114.017 114.554 0.027 0.000 2.788 3 T HA 0.385 4.741 4.350 0.009 0.000 0.280 3 T C 1.225 175.952 174.700 0.045 0.000 0.984 3 T CA -0.242 61.876 62.100 0.030 0.000 0.972 3 T CB 1.354 70.238 68.868 0.027 0.000 1.039 3 T HN 0.616 nan 8.240 nan 0.000 0.530 4 A N 0.706 123.553 122.820 0.045 0.000 1.933 4 A HA 0.189 4.514 4.320 0.009 0.000 0.218 4 A C 2.638 180.282 177.584 0.100 0.000 1.175 4 A CA 1.793 53.869 52.037 0.066 0.000 0.628 4 A CB -1.563 17.464 19.000 0.045 0.000 0.814 4 A HN 1.213 nan 8.150 nan 0.000 0.444 5 A N -0.124 122.740 122.820 0.073 0.000 1.902 5 A HA 0.174 4.500 4.320 0.009 0.000 0.217 5 A C 2.509 180.180 177.584 0.145 0.000 1.181 5 A CA 2.049 54.142 52.037 0.092 0.000 0.623 5 A CB -1.015 18.011 19.000 0.043 0.000 0.818 5 A HN 1.047 nan 8.150 nan 0.000 0.443 6 A N -0.274 122.603 122.820 0.095 0.000 1.933 6 A HA -0.162 4.164 4.320 0.009 0.000 0.218 6 A C 2.138 179.771 177.584 0.082 0.000 1.175 6 A CA 1.978 54.063 52.037 0.079 0.000 0.628 6 A CB -0.444 18.583 19.000 0.046 0.000 0.814 6 A HN 0.559 nan 8.150 nan 0.000 0.444 7 K N -1.472 118.980 120.400 0.087 0.000 2.057 7 K HA -0.162 4.163 4.320 0.009 0.000 0.207 7 K C 1.807 178.455 176.600 0.081 0.000 1.049 7 K CA 1.606 57.930 56.287 0.062 0.000 0.931 7 K CB -0.336 32.203 32.500 0.066 0.000 0.714 7 K HN 0.405 nan 8.250 nan 0.000 0.440 8 F N 2.339 122.318 119.950 0.048 0.000 2.095 8 F HA -0.185 4.344 4.527 0.004 0.000 0.298 8 F C 1.757 177.616 175.800 0.098 0.000 1.104 8 F CA 1.876 59.953 58.000 0.128 0.000 1.232 8 F CB -0.022 39.050 39.000 0.121 0.000 0.987 8 F HN 0.141 nan 8.300 nan 0.000 0.475 9 E N -0.076 120.221 120.200 0.162 0.000 2.077 9 E HA -0.255 4.101 4.350 0.009 0.000 0.193 9 E C 2.303 178.857 176.600 -0.076 0.000 0.989 9 E CA 1.240 57.669 56.400 0.050 0.000 0.800 9 E CB -0.377 29.393 29.700 0.116 0.000 0.746 9 E HN 0.416 nan 8.360 nan 0.000 0.452 10 R N 1.138 121.596 120.500 -0.068 0.000 2.081 10 R HA -0.174 4.172 4.340 0.009 0.000 0.235 10 R C 2.093 178.279 176.300 -0.189 0.000 1.131 10 R CA 1.612 57.653 56.100 -0.097 0.000 0.960 10 R CB 0.059 30.320 30.300 -0.066 0.000 0.856 10 R HN 0.210 nan 8.270 nan 0.000 0.436 11 Q N -1.162 118.448 119.800 -0.317 0.000 2.331 11 Q HA 0.014 4.360 4.340 0.009 0.000 0.203 11 Q C 0.151 175.692 176.000 -0.766 0.000 0.944 11 Q CA 0.571 56.043 55.803 -0.551 0.000 0.892 11 Q CB 0.369 28.665 28.738 -0.736 0.000 0.983 11 Q HN 0.461 nan 8.270 nan 0.000 0.482 15 S N 0.000 115.704 115.700 0.007 0.000 0.000 15 S HA 0.000 4.476 4.470 0.009 0.000 0.000 15 S CA 0.000 58.206 58.200 0.011 0.000 0.000 15 S CB 0.000 63.209 63.200 0.015 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000