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 1q1s_1_B DATA FIRST_RESID 119 DATA SEQUENCE DAQHAAPPKK KRKVE 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 119 D HA 0.000 nan 4.640 nan 0.000 0.175 119 D C 0.000 176.289 176.300 -0.019 0.000 2.045 119 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 119 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 120 A N 0.866 123.671 122.820 -0.026 0.000 2.511 120 A HA 0.643 4.963 4.320 0.000 0.000 0.293 120 A C -0.813 176.740 177.584 -0.053 0.000 1.098 120 A CA -0.301 51.715 52.037 -0.035 0.000 0.643 120 A CB 1.264 20.262 19.000 -0.003 0.000 1.302 120 A HN 0.443 nan 8.150 nan 0.000 0.446 121 Q N -0.937 118.808 119.800 -0.092 0.000 2.061 121 Q HA 0.096 4.436 4.340 0.000 0.000 0.159 121 Q C 1.514 177.563 176.000 0.082 0.000 0.530 121 Q CA 0.957 56.735 55.803 -0.042 0.000 0.728 121 Q CB -0.633 27.987 28.738 -0.196 0.000 1.004 121 Q HN 1.045 nan 8.270 nan 0.000 0.426 122 H N 2.860 121.930 119.070 -0.000 0.000 2.296 122 H HA 0.039 4.595 4.556 -0.000 0.000 0.291 122 H C 0.833 176.161 175.328 -0.000 0.000 1.074 122 H CA 1.377 57.425 56.048 -0.000 0.000 1.176 122 H CB -1.662 28.100 29.762 -0.000 0.000 1.357 122 H HN 0.510 nan 8.280 nan 0.000 0.520 123 A N 1.885 124.754 122.820 0.081 0.000 2.386 123 A HA 0.594 4.914 4.320 0.000 0.000 0.248 123 A C 0.803 178.392 177.584 0.007 0.000 1.082 123 A CA 0.008 52.005 52.037 -0.066 0.000 0.789 123 A CB -0.290 18.600 19.000 -0.183 0.000 1.025 123 A HN 1.024 nan 8.150 nan 0.000 0.490 124 A N 2.324 125.135 122.820 -0.015 0.000 2.406 124 A HA 0.567 4.887 4.320 0.000 0.000 0.243 124 A C -1.654 175.930 177.584 -0.000 0.000 1.082 124 A CA -0.990 51.045 52.037 -0.002 0.000 0.786 124 A CB -0.707 18.287 19.000 -0.009 0.000 1.029 124 A HN 0.778 nan 8.150 nan 0.000 0.495 125 P HA 0.230 nan 4.420 nan 0.000 0.268 125 P C -2.528 174.772 177.300 -0.000 0.000 1.208 125 P CA -0.671 62.432 63.100 0.006 0.000 0.777 125 P CB -0.806 30.898 31.700 0.007 0.000 0.875 126 P HA 0.092 nan 4.420 nan 0.000 0.268 126 P C 0.892 178.190 177.300 -0.003 0.000 1.208 126 P CA 0.081 63.179 63.100 -0.003 0.000 0.777 126 P CB 0.468 32.169 31.700 0.001 0.000 0.875 127 K N 0.855 121.252 120.400 -0.005 0.000 2.116 127 K HA 0.007 4.327 4.320 0.000 0.000 0.203 127 K C 0.308 176.906 176.600 -0.003 0.000 1.052 127 K CA 1.189 57.473 56.287 -0.004 0.000 0.952 127 K CB 0.052 32.548 32.500 -0.006 0.000 0.729 127 K HN 0.423 nan 8.250 nan 0.000 0.446 128 K N 0.503 120.901 120.400 -0.002 0.000 2.469 128 K HA 0.363 4.683 4.320 0.000 0.000 0.254 128 K C -1.181 175.418 176.600 -0.000 0.000 0.939 128 K CA -0.704 55.583 56.287 -0.001 0.000 0.812 128 K CB 2.493 34.992 32.500 -0.002 0.000 1.301 128 K HN -0.204 nan 8.250 nan 0.000 0.433 129 K N 1.668 122.068 120.400 0.001 0.000 2.427 129 K HA 0.358 4.678 4.320 0.000 0.000 0.252 129 K C -1.087 175.514 176.600 0.002 0.000 0.931 129 K CA -0.857 55.431 56.287 0.002 0.000 0.793 129 K CB 2.717 35.219 32.500 0.003 0.000 1.211 129 K HN 0.395 nan 8.250 nan 0.000 0.426 130 R N 2.380 122.881 120.500 0.002 0.000 2.294 130 R HA 0.162 4.502 4.340 0.000 0.000 0.319 130 R C -0.728 175.573 176.300 0.002 0.000 0.984 130 R CA -0.617 55.484 56.100 0.002 0.000 0.861 130 R CB 0.928 31.229 30.300 0.002 0.000 1.104 130 R HN 0.444 nan 8.270 nan 0.000 0.451 131 K N 4.024 124.425 120.400 0.002 0.000 2.310 131 K HA 0.095 4.415 4.320 0.000 0.000 0.290 131 K C 0.124 176.725 176.600 0.002 0.000 1.077 131 K CA -0.295 55.993 56.287 0.002 0.000 0.922 131 K CB 0.946 33.447 32.500 0.002 0.000 1.057 131 K HN 0.500 nan 8.250 nan 0.000 0.479 132 V N 2.621 122.536 119.914 0.002 0.000 3.052 132 V HA 0.095 4.215 4.120 0.000 0.000 0.254 132 V C 0.827 176.922 176.094 0.002 0.000 1.100 132 V CA 1.675 63.976 62.300 0.002 0.000 1.112 132 V CB -0.188 31.637 31.823 0.003 0.000 0.738 132 V HN 0.915 nan 8.190 nan 0.000 0.469 133 E N 0.000 120.201 120.200 0.002 0.000 0.000 133 E HA 0.000 4.350 4.350 0.000 0.000 0.000 133 E CA 0.000 56.401 56.400 0.002 0.000 0.000 133 E CB 0.000 nan 29.700 nan 0.000 0.000 133 E HN 0.000 nan 8.360 nan 0.000 0.000