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_H 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 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 A N 1.045 123.866 122.820 0.003 0.000 0.997 2 A HA 0.440 4.760 4.320 -0.000 0.000 0.195 2 A C 0.197 177.783 177.584 0.003 0.000 0.983 2 A CA -0.339 51.700 52.037 0.004 0.000 0.682 2 A CB -0.945 18.058 19.000 0.005 0.000 0.541 2 A HN 1.097 nan 8.150 nan 0.000 0.351 3 V N 1.254 121.169 119.914 0.003 0.000 2.223 3 V HA -0.047 4.073 4.120 -0.000 0.000 0.244 3 V C 1.233 177.328 176.094 0.002 0.000 1.045 3 V CA 2.015 64.316 62.300 0.002 0.000 1.000 3 V CB -1.125 30.699 31.823 0.001 0.000 0.635 3 V HN 1.316 nan 8.190 nan 0.000 0.445 4 L N -0.100 121.126 121.223 0.004 0.000 2.264 4 L HA 0.654 4.994 4.340 -0.000 0.000 0.289 4 L C -0.319 176.556 176.870 0.008 0.000 1.044 4 L CA -1.532 53.310 54.840 0.003 0.000 0.807 4 L CB -0.014 42.046 42.059 0.000 0.000 1.192 4 L HN 0.154 nan 8.230 nan 0.000 0.425 5 Q N 3.210 123.013 119.800 0.005 0.000 2.263 5 Q HA 0.167 4.507 4.340 -0.000 0.000 0.270 5 Q C -0.300 175.708 176.000 0.014 0.000 1.104 5 Q CA 0.703 56.511 55.803 0.007 0.000 0.909 5 Q CB 0.340 29.079 28.738 0.001 0.000 1.214 5 Q HN 0.537 nan 8.270 nan 0.000 0.400 6 K N 3.051 123.473 120.400 0.036 0.000 2.118 6 K HA 0.267 4.587 4.320 -0.000 0.000 0.240 6 K C -0.322 176.307 176.600 0.048 0.000 1.035 6 K CA -0.271 56.047 56.287 0.052 0.000 0.899 6 K CB 0.578 33.159 32.500 0.136 0.000 1.085 6 K HN 0.514 nan 8.250 nan 0.000 0.498 7 K N 0.834 121.256 120.400 0.035 0.000 2.208 7 K HA 0.292 4.612 4.320 -0.000 0.000 0.247 7 K C 1.407 178.030 176.600 0.038 0.000 0.953 7 K CA -0.694 55.599 56.287 0.011 0.000 0.837 7 K CB 1.159 33.647 32.500 -0.021 0.000 1.131 7 K HN 0.252 nan 8.250 nan 0.000 0.431 8 I N 1.480 122.020 120.570 -0.050 0.000 2.264 8 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 8 I C 1.876 177.889 176.117 -0.173 0.000 1.111 8 I CA 1.839 63.024 61.300 -0.192 0.000 1.382 8 I CB -1.164 36.709 38.000 -0.211 0.000 1.060 8 I HN 0.790 nan 8.210 nan 0.000 0.418 9 T N -2.482 112.007 114.554 -0.107 0.000 3.113 9 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 9 T C 1.196 175.769 174.700 -0.212 0.000 1.143 9 T CA 0.552 62.575 62.100 -0.129 0.000 1.090 9 T CB -0.265 68.576 68.868 -0.046 0.000 0.922 9 T HN 0.193 nan 8.240 nan 0.000 0.521 10 D N 0.285 120.557 120.400 -0.213 0.000 2.277 10 D HA 0.072 4.712 4.640 -0.000 0.000 0.208 10 D C 0.930 176.888 176.300 -0.570 0.000 0.962 10 D CA 0.897 54.673 54.000 -0.373 0.000 0.865 10 D CB -0.024 40.488 40.800 -0.479 0.000 0.939 10 D HN 0.552 nan 8.370 nan 0.000 0.510 11 Y N -0.448 119.653 120.300 -0.332 0.000 2.624 11 Y HA 0.164 4.714 4.550 0.000 0.000 0.260 11 Y C 0.721 176.570 175.900 -0.085 0.000 1.090 11 Y CA -0.587 57.387 58.100 -0.209 0.000 1.347 11 Y CB -0.518 37.748 38.460 -0.323 0.000 1.349 11 Y HN -0.275 nan 8.280 nan 0.000 0.502 12 F N 1.974 121.879 119.950 -0.075 0.000 2.572 12 F HA 0.280 4.807 4.527 -0.000 0.000 0.370 12 F C -0.141 175.447 175.800 -0.353 0.000 1.103 12 F CA -0.649 57.264 58.000 -0.145 0.000 1.286 12 F CB -0.758 38.217 39.000 -0.042 0.000 1.105 12 F HN 0.177 nan 8.300 nan 0.000 0.583 13 H N 0.464 119.672 119.070 0.230 0.000 2.928 13 H HA 0.509 5.065 4.556 -0.000 0.000 0.371 13 H C -2.137 173.243 175.328 0.087 0.000 1.186 13 H CA -1.848 54.274 56.048 0.123 0.000 1.134 13 H CB 1.037 30.849 29.762 0.085 0.000 1.824 13 H HN 0.345 nan 8.280 nan 0.000 0.554 14 P HA 0.111 nan 4.420 nan 0.000 0.271 14 P C 0.388 177.739 177.300 0.084 0.000 1.216 14 P CA -0.382 62.786 63.100 0.114 0.000 0.776 14 P CB 1.200 32.955 31.700 0.091 0.000 0.881 15 K N 0.762 121.195 120.400 0.055 0.000 2.009 15 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 15 K C 0.675 177.292 176.600 0.028 0.000 1.049 15 K CA 1.425 57.733 56.287 0.035 0.000 0.929 15 K CB 0.078 32.590 32.500 0.020 0.000 0.714 15 K HN 0.323 nan 8.250 nan 0.000 0.440 16 K N 0.000 120.415 120.400 0.025 0.000 2.780 16 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 16 K CA 0.000 56.297 56.287 0.017 0.000 0.838 16 K CB 0.000 32.507 32.500 0.012 0.000 1.064 16 K HN 0.000 nan 8.250 nan 0.000 0.543