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 1vyj_1_L DATA FIRST_RESID 1 DATA SEQUENCE SAVLQKKITD YFHPKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 A N 0.193 123.015 122.820 0.002 0.000 2.798 2 A HA 0.093 4.413 4.320 -0.000 0.000 0.267 2 A C 0.583 178.168 177.584 0.002 0.000 1.338 2 A CA 0.508 52.546 52.037 0.002 0.000 0.722 2 A CB -2.332 16.668 19.000 0.001 0.000 1.112 2 A HN 1.487 nan 8.150 nan 0.000 0.368 3 V N -0.779 119.136 119.914 0.003 0.000 3.090 3 V HA 0.499 4.619 4.120 -0.000 0.000 0.237 3 V C 0.837 176.932 176.094 0.002 0.000 1.209 3 V CA 1.204 63.505 62.300 0.001 0.000 1.209 3 V CB -0.291 31.532 31.823 0.001 0.000 0.971 3 V HN 1.765 nan 8.190 nan 0.000 0.477 4 L N 0.701 121.927 121.223 0.004 0.000 2.305 4 L HA 0.815 5.155 4.340 -0.000 0.000 0.284 4 L C -0.497 176.378 176.870 0.009 0.000 1.013 4 L CA -0.710 54.132 54.840 0.005 0.000 0.819 4 L CB 1.405 43.466 42.059 0.003 0.000 1.227 4 L HN 0.179 nan 8.230 nan 0.000 0.417 5 Q N 3.572 123.376 119.800 0.007 0.000 2.307 5 Q HA 0.325 4.665 4.340 -0.000 0.000 0.259 5 Q C -0.477 175.534 176.000 0.019 0.000 0.998 5 Q CA 0.062 55.871 55.803 0.010 0.000 0.923 5 Q CB 0.713 29.452 28.738 0.002 0.000 1.196 5 Q HN 0.619 nan 8.270 nan 0.000 0.416 6 K N 2.962 123.389 120.400 0.044 0.000 2.386 6 K HA 0.397 4.717 4.320 -0.000 0.000 0.249 6 K C -0.537 176.101 176.600 0.063 0.000 1.055 6 K CA -0.330 56.000 56.287 0.071 0.000 0.930 6 K CB 0.502 33.121 32.500 0.197 0.000 1.230 6 K HN 0.560 nan 8.250 nan 0.000 0.507 7 K N 0.174 120.617 120.400 0.072 0.000 2.426 7 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 7 K C 1.185 177.819 176.600 0.056 0.000 0.941 7 K CA -0.416 55.892 56.287 0.035 0.000 0.808 7 K CB 1.761 34.259 32.500 -0.003 0.000 1.265 7 K HN 0.320 nan 8.250 nan 0.000 0.432 8 I N 1.236 121.799 120.570 -0.012 0.000 2.361 8 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 8 I C 1.812 177.871 176.117 -0.096 0.000 1.133 8 I CA 1.696 62.939 61.300 -0.095 0.000 1.413 8 I CB 0.015 37.934 38.000 -0.136 0.000 1.073 8 I HN 0.841 nan 8.210 nan 0.000 0.424 9 T N -2.658 111.859 114.554 -0.062 0.000 2.977 9 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 9 T C 1.278 175.851 174.700 -0.212 0.000 1.105 9 T CA 1.098 63.139 62.100 -0.098 0.000 1.116 9 T CB -0.398 68.443 68.868 -0.044 0.000 0.878 9 T HN 0.267 nan 8.240 nan 0.000 0.509 10 D N 0.479 120.757 120.400 -0.204 0.000 2.269 10 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 10 D C 1.163 177.126 176.300 -0.563 0.000 0.963 10 D CA 0.989 54.765 54.000 -0.374 0.000 0.864 10 D CB -0.176 40.346 40.800 -0.463 0.000 0.936 10 D HN 0.599 nan 8.370 nan 0.000 0.505 11 Y N -0.975 119.135 120.300 -0.316 0.000 2.559 11 Y HA 0.190 4.740 4.550 0.000 0.000 0.279 11 Y C 0.629 176.517 175.900 -0.021 0.000 1.117 11 Y CA -0.275 57.680 58.100 -0.243 0.000 1.263 11 Y CB 0.129 38.335 38.460 -0.422 0.000 1.230 11 Y HN -0.240 nan 8.280 nan 0.000 0.528 12 F N 0.378 120.250 119.950 -0.131 0.000 2.422 12 F HA 0.497 5.024 4.527 -0.000 0.000 0.333 12 F C -0.174 175.392 175.800 -0.389 0.000 1.095 12 F CA -1.775 56.134 58.000 -0.152 0.000 1.038 12 F CB 0.597 39.577 39.000 -0.034 0.000 1.156 12 F HN -0.024 nan 8.300 nan 0.000 0.483 13 H N 0.237 119.441 119.070 0.224 0.000 2.797 13 H HA 0.547 5.103 4.556 -0.000 0.000 0.372 13 H C -2.035 173.338 175.328 0.075 0.000 1.168 13 H CA -1.789 54.329 56.048 0.118 0.000 1.163 13 H CB 0.475 30.285 29.762 0.079 0.000 1.778 13 H HN 0.346 nan 8.280 nan 0.000 0.551 14 P HA -0.086 nan 4.420 nan 0.000 0.269 14 P C 0.582 177.930 177.300 0.081 0.000 1.185 14 P CA 0.113 63.275 63.100 0.104 0.000 0.769 14 P CB 0.989 32.738 31.700 0.082 0.000 0.809 15 K N 1.058 121.485 120.400 0.045 0.000 2.097 15 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 15 K C 0.427 177.040 176.600 0.021 0.000 1.050 15 K CA 1.069 57.371 56.287 0.025 0.000 0.938 15 K CB 0.071 32.577 32.500 0.010 0.000 0.718 15 K HN 0.322 nan 8.250 nan 0.000 0.442 16 K N 0.000 120.413 120.400 0.021 0.000 2.780 16 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 16 K CA 0.000 56.294 56.287 0.013 0.000 0.838 16 K CB 0.000 32.505 32.500 0.008 0.000 1.064 16 K HN 0.000 nan 8.250 nan 0.000 0.543