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 1qs7_1_D DATA FIRST_RESID 3 DATA SEQUENCE KXQKTGHAVR AIGRLSSS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.577 176.600 -0.038 0.000 0.988 3 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 6 K N 1.049 121.336 120.400 -0.188 0.000 2.032 6 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 6 K C 1.725 178.297 176.600 -0.046 0.000 1.048 6 K CA 2.228 58.485 56.287 -0.050 0.000 0.927 6 K CB -0.089 32.414 32.500 0.005 0.000 0.712 6 K HN 0.400 nan 8.250 nan 0.000 0.441 7 T N -2.348 112.169 114.554 -0.063 0.000 2.867 7 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 7 T C 2.079 176.750 174.700 -0.048 0.000 1.057 7 T CA 1.037 63.116 62.100 -0.036 0.000 1.136 7 T CB -0.740 68.109 68.868 -0.031 0.000 0.874 7 T HN 0.348 nan 8.240 nan 0.000 0.466 8 G N 1.069 109.797 108.800 -0.119 0.000 2.418 8 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 8 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 8 G C 1.541 176.413 174.900 -0.046 0.000 1.158 8 G CA 0.731 45.763 45.100 -0.114 0.000 0.771 8 G HN 0.549 nan 8.290 nan 0.000 0.545 9 H N 0.884 119.954 119.070 -0.000 0.000 2.387 9 H HA 0.052 4.608 4.556 -0.000 0.000 0.299 9 H C 2.884 178.212 175.328 -0.000 0.000 1.090 9 H CA 1.066 57.114 56.048 -0.000 0.000 1.332 9 H CB -0.661 29.101 29.762 -0.000 0.000 1.386 9 H HN 0.386 nan 8.280 nan 0.000 0.516 10 A N 0.600 123.490 122.820 0.117 0.000 1.877 10 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 10 A C 2.839 180.450 177.584 0.043 0.000 1.186 10 A CA 1.664 53.740 52.037 0.064 0.000 0.620 10 A CB -0.854 18.170 19.000 0.040 0.000 0.822 10 A HN 0.224 nan 8.150 nan 0.000 0.443 11 V N 0.049 119.982 119.914 0.032 0.000 2.343 11 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 11 V C 2.639 178.750 176.094 0.028 0.000 1.051 11 V CA 2.274 64.586 62.300 0.021 0.000 1.036 11 V CB -0.829 30.999 31.823 0.008 0.000 0.654 11 V HN 0.525 nan 8.190 nan 0.000 0.451 12 R N 0.041 120.568 120.500 0.045 0.000 2.092 12 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 12 R C 2.441 178.765 176.300 0.039 0.000 1.119 12 R CA 1.289 57.417 56.100 0.048 0.000 0.970 12 R CB -0.555 29.792 30.300 0.079 0.000 0.864 12 R HN 0.534 nan 8.270 nan 0.000 0.440 13 A N 1.419 124.265 122.820 0.044 0.000 1.877 13 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 13 A C 2.144 179.739 177.584 0.019 0.000 1.186 13 A CA 1.271 53.324 52.037 0.027 0.000 0.620 13 A CB -0.492 18.525 19.000 0.028 0.000 0.822 13 A HN 0.177 nan 8.150 nan 0.000 0.443 14 I N -0.416 120.165 120.570 0.019 0.000 2.226 14 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 14 I C 2.700 178.824 176.117 0.012 0.000 1.100 14 I CA 1.155 62.463 61.300 0.014 0.000 1.374 14 I CB -0.592 37.416 38.000 0.013 0.000 1.057 14 I HN 0.417 nan 8.210 nan 0.000 0.413 15 G N 0.291 109.100 108.800 0.014 0.000 2.418 15 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 15 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 15 G C 1.786 176.692 174.900 0.010 0.000 1.158 15 G CA 0.587 45.694 45.100 0.012 0.000 0.771 15 G HN 0.262 nan 8.290 nan 0.000 0.545 16 R N -0.246 120.261 120.500 0.012 0.000 2.096 16 R HA 0.115 4.455 4.340 -0.000 0.000 0.235 16 R C 2.517 178.821 176.300 0.006 0.000 1.127 16 R CA 0.796 56.902 56.100 0.009 0.000 0.968 16 R CB -0.282 30.023 30.300 0.009 0.000 0.861 16 R HN 0.385 nan 8.270 nan 0.000 0.440 17 L N -0.189 121.038 121.223 0.006 0.000 2.217 17 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 17 L C 2.183 179.056 176.870 0.004 0.000 1.107 17 L CA 0.916 55.758 54.840 0.005 0.000 0.783 17 L CB -0.115 41.947 42.059 0.005 0.000 0.919 17 L HN 0.168 nan 8.230 nan 0.000 0.442 18 S N -0.911 114.792 115.700 0.005 0.000 2.428 18 S HA -0.061 4.409 4.470 -0.000 0.000 0.230 18 S C 1.258 175.860 174.600 0.004 0.000 1.014 18 S CA 0.546 58.748 58.200 0.004 0.000 0.957 18 S CB -0.023 63.180 63.200 0.005 0.000 0.784 18 S HN 0.283 nan 8.310 nan 0.000 0.499 19 S N 2.983 118.686 115.700 0.004 0.000 4.183 19 S HA 0.273 4.743 4.470 -0.000 0.000 0.195 19 S C 0.454 175.056 174.600 0.003 0.000 1.421 19 S CA -0.444 57.758 58.200 0.003 0.000 0.920 19 S CB -0.123 63.079 63.200 0.004 0.000 1.525 19 S HN 0.314 nan 8.310 nan 0.000 0.447 20 S N 0.000 115.701 115.700 0.002 0.000 0.000 20 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 20 S CA 0.000 58.201 58.200 0.002 0.000 0.000 20 S CB 0.000 63.201 63.200 0.001 0.000 0.000 20 S HN 0.000 nan 8.310 nan 0.000 0.000