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 1xok_1_C DATA FIRST_RESID 12 DATA SEQUENCE GKPTKRSQNY AALRK 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G C 0.000 174.897 174.900 -0.005 0.000 0.946 12 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 13 K N 0.983 121.381 120.400 -0.004 0.000 2.118 13 K HA 0.839 5.159 4.320 0.000 0.000 0.254 13 K C -2.509 174.090 176.600 -0.001 0.000 0.961 13 K CA -1.279 55.008 56.287 -0.001 0.000 0.876 13 K CB 0.019 32.518 32.500 -0.000 0.000 1.077 13 K HN 0.407 nan 8.250 nan 0.000 0.440 14 P HA 0.263 nan 4.420 nan 0.000 0.269 14 P C -0.252 177.053 177.300 0.007 0.000 1.215 14 P CA -0.068 63.036 63.100 0.007 0.000 0.780 14 P CB 0.779 32.486 31.700 0.012 0.000 0.898 15 T N -2.374 112.186 114.554 0.010 0.000 2.883 15 T HA 0.391 4.741 4.350 0.000 0.000 0.296 15 T C 0.823 175.534 174.700 0.018 0.000 1.117 15 T CA -0.917 61.189 62.100 0.010 0.000 1.006 15 T CB 1.542 70.412 68.868 0.004 0.000 1.191 15 T HN 0.065 nan 8.240 nan 0.000 0.508 16 K N 0.892 121.302 120.400 0.017 0.000 2.034 16 K HA -0.104 4.216 4.320 0.000 0.000 0.214 16 K C 2.290 178.910 176.600 0.034 0.000 1.051 16 K CA 1.458 57.758 56.287 0.022 0.000 0.931 16 K CB -0.418 32.093 32.500 0.017 0.000 0.715 16 K HN 0.527 nan 8.250 nan 0.000 0.446 17 R N 0.765 121.284 120.500 0.031 0.000 2.080 17 R HA -0.158 4.182 4.340 0.000 0.000 0.236 17 R C 2.548 178.891 176.300 0.071 0.000 1.137 17 R CA 2.203 58.330 56.100 0.045 0.000 0.943 17 R CB -0.398 29.917 30.300 0.024 0.000 0.846 17 R HN 0.525 nan 8.270 nan 0.000 0.431 18 S N -0.093 115.633 115.700 0.043 0.000 2.383 18 S HA -0.132 4.338 4.470 0.000 0.000 0.227 18 S C 1.923 176.587 174.600 0.107 0.000 1.026 18 S CA 0.614 58.844 58.200 0.050 0.000 0.981 18 S CB -0.148 63.053 63.200 0.001 0.000 0.818 18 S HN 0.242 nan 8.310 nan 0.000 0.472 19 Q N 1.845 121.687 119.800 0.071 0.000 2.050 19 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 19 Q C 2.167 178.212 176.000 0.075 0.000 0.980 19 Q CA 1.388 57.229 55.803 0.064 0.000 0.840 19 Q CB -1.000 27.761 28.738 0.038 0.000 0.898 19 Q HN 0.767 nan 8.270 nan 0.000 0.424 20 N N -0.648 118.096 118.700 0.074 0.000 2.104 20 N HA -0.208 4.532 4.740 0.000 0.000 0.190 20 N C 1.808 177.363 175.510 0.076 0.000 1.024 20 N CA 0.945 54.032 53.050 0.061 0.000 0.853 20 N CB -0.071 38.449 38.487 0.056 0.000 1.008 20 N HN 0.224 nan 8.380 nan 0.000 0.424 21 Y N 1.407 121.707 120.300 -0.000 0.000 2.114 21 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 21 Y C 2.384 178.284 175.900 -0.000 0.000 1.143 21 Y CA 1.851 59.950 58.100 -0.000 0.000 1.135 21 Y CB -0.547 37.913 38.460 -0.000 0.000 0.980 21 Y HN 0.105 nan 8.280 nan 0.000 0.499 22 A N 0.644 123.582 122.820 0.198 0.000 1.948 22 A HA -0.214 4.106 4.320 0.000 0.000 0.220 22 A C 2.361 179.938 177.584 -0.011 0.000 1.177 22 A CA 2.117 54.214 52.037 0.101 0.000 0.636 22 A CB -1.555 17.509 19.000 0.107 0.000 0.815 22 A HN 0.657 nan 8.150 nan 0.000 0.449 23 A N -0.073 122.738 122.820 -0.015 0.000 1.821 23 A HA -0.028 4.292 4.320 0.000 0.000 0.215 23 A C 2.111 179.651 177.584 -0.073 0.000 1.214 23 A CA 1.471 53.489 52.037 -0.031 0.000 0.608 23 A CB -0.917 18.074 19.000 -0.015 0.000 0.862 23 A HN 0.474 nan 8.150 nan 0.000 0.448 24 L N -0.985 120.177 121.223 -0.101 0.000 2.129 24 L HA -0.228 4.112 4.340 0.000 0.000 0.212 24 L C 2.740 179.502 176.870 -0.179 0.000 1.087 24 L CA 1.838 56.601 54.840 -0.128 0.000 0.757 24 L CB -0.479 41.494 42.059 -0.142 0.000 0.896 24 L HN 0.410 nan 8.230 nan 0.000 0.434 25 R N 0.623 120.961 120.500 -0.270 0.000 2.148 25 R HA -0.015 4.325 4.340 0.000 0.000 0.223 25 R C 1.229 177.452 176.300 -0.128 0.000 1.088 25 R CA 0.967 56.893 56.100 -0.289 0.000 0.985 25 R CB -0.038 29.976 30.300 -0.476 0.000 0.880 25 R HN 0.176 nan 8.270 nan 0.000 0.451 26 K N 0.000 120.350 120.400 -0.084 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 56.262 56.287 -0.042 0.000 0.000 26 K CB 0.000 32.485 32.500 -0.025 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000