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 1ugw_1_D DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 4 S N -1.316 114.384 115.700 -0.001 0.000 2.600 4 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 4 S C 0.985 175.584 174.600 -0.000 0.000 1.087 4 S CA 0.023 58.223 58.200 -0.001 0.000 0.965 4 S CB 1.689 64.888 63.200 -0.001 0.000 1.089 4 S HN 2.163 nan 8.310 nan 0.000 0.496 5 G N 0.434 109.233 108.800 -0.000 0.000 3.210 5 G HA2 0.272 4.232 3.960 -0.000 0.000 0.220 5 G HA3 0.272 4.232 3.960 -0.000 0.000 0.220 5 G C 0.049 174.949 174.900 0.000 0.000 1.200 5 G CA -0.222 44.878 45.100 0.000 0.000 0.834 5 G HN 0.695 nan 8.290 nan 0.000 0.524 6 I N 1.046 121.616 120.570 0.000 0.000 2.321 6 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 6 I C 0.509 176.627 176.117 0.001 0.000 0.998 6 I CA -0.559 60.742 61.300 0.001 0.000 1.227 6 I CB 1.790 39.790 38.000 0.000 0.000 1.368 6 I HN -0.026 nan 8.210 nan 0.000 0.466 7 S N 5.823 121.524 115.700 0.002 0.000 2.560 7 S HA 0.150 4.620 4.470 -0.000 0.000 0.284 7 S C -0.213 174.389 174.600 0.002 0.000 1.327 7 S CA -0.111 58.090 58.200 0.002 0.000 1.055 7 S CB 0.492 63.694 63.200 0.003 0.000 0.868 7 S HN 0.566 nan 8.310 nan 0.000 0.506 8 Q N 1.251 121.052 119.800 0.002 0.000 2.297 8 Q HA 0.641 4.981 4.340 -0.000 0.000 0.268 8 Q C -0.431 175.571 176.000 0.004 0.000 1.045 8 Q CA -0.813 54.992 55.803 0.002 0.000 0.861 8 Q CB 2.081 30.819 28.738 0.001 0.000 1.344 8 Q HN 0.794 nan 8.270 nan 0.000 0.452 9 T N -2.274 112.283 114.554 0.005 0.000 2.868 9 T HA 0.405 4.755 4.350 -0.000 0.000 0.306 9 T C -0.837 173.868 174.700 0.008 0.000 1.224 9 T CA -0.635 61.470 62.100 0.008 0.000 1.012 9 T CB 1.147 70.021 68.868 0.010 0.000 1.221 9 T HN 0.279 nan 8.240 nan 0.000 0.499 10 V N 3.278 123.199 119.914 0.011 0.000 2.673 10 V HA 0.346 4.466 4.120 -0.000 0.000 0.303 10 V C 0.191 176.295 176.094 0.017 0.000 1.046 10 V CA 0.215 62.522 62.300 0.013 0.000 1.126 10 V CB 0.214 32.048 31.823 0.018 0.000 0.934 10 V HN 0.709 nan 8.190 nan 0.000 0.487 11 I N 5.256 125.831 120.570 0.010 0.000 2.499 11 I HA 0.503 4.673 4.170 -0.000 0.000 0.288 11 I C -0.501 175.614 176.117 -0.003 0.000 1.048 11 I CA -0.777 60.529 61.300 0.011 0.000 1.062 11 I CB 2.095 40.094 38.000 -0.002 0.000 1.238 11 I HN 0.481 nan 8.210 nan 0.000 0.426 12 V N 2.515 122.443 119.914 0.023 0.000 2.715 12 V HA 1.105 5.225 4.120 -0.000 0.000 0.310 12 V C 0.193 176.194 176.094 -0.155 0.000 1.054 12 V CA -0.123 62.163 62.300 -0.023 0.000 0.928 12 V CB 1.071 32.973 31.823 0.130 0.000 1.007 12 V HN 1.112 nan 8.190 nan 0.000 0.437 13 G N 3.054 111.519 108.800 -0.559 0.000 2.331 13 G HA2 0.193 4.153 3.960 -0.000 0.000 0.479 13 G HA3 0.193 4.153 3.960 -0.000 0.000 0.479 13 G C -2.884 171.703 174.900 -0.523 0.000 1.262 13 G CA -0.237 44.316 45.100 -0.913 0.000 1.029 13 G HN 1.109 nan 8.290 nan 0.000 0.487 14 P HA 0.601 nan 4.420 nan 0.000 0.281 14 P C -1.040 176.001 177.300 -0.431 0.000 1.264 14 P CA -0.455 62.460 63.100 -0.309 0.000 0.824 14 P CB 1.006 32.638 31.700 -0.114 0.000 1.092 15 W N -0.080 121.220 121.300 -0.000 0.000 2.632 15 W HA 0.485 5.145 4.660 -0.000 0.000 0.328 15 W C 0.501 177.020 176.519 -0.000 0.000 1.044 15 W CA 0.568 57.913 57.345 -0.000 0.000 1.225 15 W CB 1.940 31.400 29.460 -0.000 0.000 1.396 15 W HN 0.959 nan 8.180 nan 0.000 0.499 16 G N 0.897 109.810 108.800 0.187 0.000 2.295 16 G HA2 0.187 4.147 3.960 -0.000 0.000 0.195 16 G HA3 0.187 4.147 3.960 -0.000 0.000 0.195 16 G C -0.734 174.201 174.900 0.058 0.000 1.269 16 G CA -0.387 44.779 45.100 0.111 0.000 1.170 16 G HN 0.757 nan 8.290 nan 0.000 0.511 17 A N 0.101 122.945 122.820 0.039 0.000 2.466 17 A HA 0.602 4.922 4.320 -0.000 0.000 0.238 17 A C 0.671 178.257 177.584 0.004 0.000 1.074 17 A CA 1.803 53.852 52.037 0.020 0.000 0.774 17 A CB 0.559 19.569 19.000 0.017 0.000 1.015 17 A HN 1.352 nan 8.150 nan 0.000 0.498 18 K N 0.000 120.398 120.400 -0.003 0.000 2.780 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 18 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 18 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543