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 2kwk_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS TGGKAPRKQL 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.792 122.292 120.500 -0.000 0.000 2.248 2 R HA 0.179 4.519 4.340 -0.000 0.000 0.328 2 R C -1.054 175.246 176.300 -0.000 0.000 1.067 2 R CA -0.318 55.782 56.100 -0.000 0.000 0.924 2 R CB -0.212 30.088 30.300 -0.000 0.000 1.013 2 R HN 0.132 8.402 8.270 -0.000 0.000 0.454 3 T N 1.119 115.673 114.554 -0.000 0.000 2.902 3 T HA 0.031 4.381 4.350 -0.000 0.000 0.280 3 T C -0.519 174.181 174.700 -0.000 0.000 0.992 3 T CA -1.264 60.836 62.100 -0.000 0.000 1.015 3 T CB 1.817 70.685 68.868 -0.000 0.000 1.044 3 T HN 0.258 8.498 8.240 -0.000 0.000 0.520 4 K N 2.570 122.970 120.400 -0.000 0.000 2.243 4 K HA -0.150 4.170 4.320 -0.000 0.000 0.232 4 K C -0.949 175.651 176.600 -0.000 0.000 1.237 4 K CA 0.630 56.917 56.287 -0.000 0.000 1.161 4 K CB -0.351 32.149 32.500 -0.000 0.000 1.505 4 K HN 0.180 8.430 8.250 -0.000 0.000 0.271 5 Q N 1.899 121.699 119.800 -0.000 0.000 1.604 5 Q HA 0.048 4.388 4.340 -0.000 0.000 0.304 5 Q C 1.009 177.009 176.000 -0.000 0.000 0.391 5 Q CA 0.456 56.259 55.803 -0.000 0.000 0.758 5 Q CB 0.772 29.510 28.738 -0.000 0.000 0.756 5 Q HN 0.061 8.287 8.270 -0.000 0.044 0.153 6 T N 3.108 117.662 114.554 -0.000 0.000 2.995 6 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 6 T C 0.863 175.563 174.700 -0.000 0.000 1.091 6 T CA 1.754 63.854 62.100 -0.000 0.000 1.128 6 T CB -0.074 68.794 68.868 -0.000 0.000 0.891 6 T HN 0.254 8.494 8.240 -0.000 0.000 0.492 7 A N 0.408 123.228 122.820 -0.000 0.000 2.216 7 A HA -0.215 4.105 4.320 -0.000 0.000 0.214 7 A C -0.479 177.105 177.584 -0.000 0.000 1.160 7 A CA 0.682 52.719 52.037 -0.000 0.000 0.725 7 A CB 0.321 19.321 19.000 -0.000 0.000 0.784 7 A HN 0.166 8.285 8.150 -0.000 0.032 0.472 8 R N -5.179 115.321 120.500 -0.000 0.000 3.863 8 R HA -0.389 3.951 4.340 -0.000 0.000 0.313 8 R C -0.808 175.492 176.300 -0.000 0.000 1.202 8 R CA 0.833 56.933 56.100 -0.000 0.000 0.852 8 R CB -2.761 27.540 30.300 -0.000 0.000 1.292 8 R HN -0.603 7.585 8.270 -0.000 0.082 0.519 9 K N -7.050 113.350 120.400 -0.000 0.000 3.100 9 K HA -0.417 3.903 4.320 -0.000 0.000 0.261 9 K C -1.403 175.197 176.600 -0.000 0.000 0.920 9 K CA 1.186 57.473 56.287 -0.000 0.000 0.683 9 K CB -2.570 29.930 32.500 -0.000 0.000 1.349 9 K HN 0.082 8.281 8.250 -0.000 0.051 0.473 10 S N -2.742 112.958 115.700 -0.000 0.000 2.542 10 S HA 0.169 4.639 4.470 -0.000 0.000 0.276 10 S C -1.086 173.514 174.600 -0.000 0.000 1.148 10 S CA -0.707 57.493 58.200 -0.000 0.000 0.886 10 S CB 2.227 65.427 63.200 -0.000 0.000 1.109 10 S HN -0.472 7.821 8.310 -0.000 0.017 0.458 11 T N 5.584 120.138 114.554 -0.000 0.000 2.765 11 T HA -0.114 4.236 4.350 -0.000 0.000 0.284 11 T C -0.001 174.699 174.700 -0.000 0.000 0.946 11 T CA 1.218 63.318 62.100 -0.000 0.000 1.185 11 T CB -0.057 68.811 68.868 -0.000 0.000 0.887 11 T HN 0.219 8.459 8.240 -0.000 0.000 0.532 12 G N 6.062 114.862 108.800 -0.000 0.000 3.107 12 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.155 12 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.155 12 G C -0.147 174.753 174.900 -0.000 0.000 1.875 12 G CA -0.241 44.859 45.100 -0.000 0.000 1.004 12 G HN 0.469 8.759 8.290 -0.000 0.000 0.480 13 G N -1.053 107.747 108.800 -0.000 0.000 4.831 13 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.231 13 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.231 13 G C -0.997 173.903 174.900 -0.000 0.000 1.006 13 G CA -0.157 44.943 45.100 -0.000 0.000 0.792 13 G HN -0.246 8.044 8.290 -0.000 0.000 0.546 14 K N -0.668 119.732 120.400 -0.000 0.000 0.966 14 K HA -0.282 4.038 4.320 -0.000 0.000 0.755 14 K C -1.833 174.767 176.600 -0.000 0.000 2.509 14 K CA 0.435 56.722 56.287 -0.000 0.000 1.659 14 K CB 0.370 32.870 32.500 -0.000 0.000 2.774 14 K HN -0.311 7.939 8.250 -0.000 0.000 0.188 15 A N 1.028 123.848 122.820 -0.000 0.000 2.488 15 A HA 0.276 4.596 4.320 -0.000 0.000 0.295 15 A C -3.047 174.537 177.584 -0.000 0.000 1.045 15 A CA -0.918 51.119 52.037 -0.000 0.000 0.703 15 A CB 1.575 20.575 19.000 -0.000 0.000 1.271 15 A HN 0.011 8.161 8.150 -0.000 0.000 0.400 16 P HA 0.053 4.473 4.420 -0.000 0.000 0.263 16 P C -1.293 176.007 177.300 -0.000 0.000 1.276 16 P CA 0.402 63.502 63.100 -0.000 0.000 0.986 16 P CB -0.414 31.286 31.700 -0.000 0.000 1.105 17 R N 4.333 124.833 120.500 -0.000 0.000 3.146 17 R HA 0.032 4.372 4.340 -0.000 0.000 0.235 17 R C -1.368 174.932 176.300 -0.000 0.000 1.624 17 R CA -0.137 55.963 56.100 -0.000 0.000 0.995 17 R CB 0.733 31.033 30.300 -0.000 0.000 1.490 17 R HN -0.128 8.142 8.270 -0.000 0.000 0.434 18 K N 3.669 124.069 120.400 -0.000 0.000 2.412 18 K HA -0.042 4.278 4.320 -0.000 0.000 0.281 18 K C -0.070 176.530 176.600 -0.000 0.000 1.027 18 K CA -0.386 55.901 56.287 -0.000 0.000 0.989 18 K CB 0.537 33.037 32.500 -0.000 0.000 0.935 18 K HN -0.013 8.237 8.250 -0.000 0.000 0.475 19 Q N 2.210 122.010 119.800 -0.000 0.000 2.289 19 Q HA -0.103 4.237 4.340 -0.000 0.000 0.273 19 Q C 0.521 176.521 176.000 -0.000 0.000 1.029 19 Q CA 0.196 55.999 55.803 -0.000 0.000 0.896 19 Q CB 0.051 28.789 28.738 -0.000 0.000 1.182 19 Q HN 0.040 8.310 8.270 -0.000 0.000 0.385 20 L N 0.000 121.223 121.223 -0.000 0.000 0.000 20 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 20 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 20 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 20 L HN 0.000 8.230 8.230 -0.000 0.000 0.000