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_B 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 -1.014 121.807 122.820 0.002 0.000 2.382 2 A HA 0.523 4.843 4.320 0.000 0.000 0.200 2 A C 0.147 177.733 177.584 0.003 0.000 2.697 2 A CA 0.790 52.828 52.037 0.002 0.000 1.451 2 A CB -0.913 18.088 19.000 0.002 0.000 0.806 2 A HN 2.212 nan 8.150 nan 0.000 0.468 3 V N -3.080 116.836 119.914 0.004 0.000 3.129 3 V HA 0.808 4.928 4.120 0.000 0.000 0.310 3 V C -1.267 174.830 176.094 0.007 0.000 1.593 3 V CA -0.893 61.410 62.300 0.006 0.000 0.995 3 V CB 1.362 33.190 31.823 0.007 0.000 1.033 3 V HN 0.557 nan 8.190 nan 0.000 0.482 4 L N 0.208 121.437 121.223 0.010 0.000 2.393 4 L HA 0.730 5.070 4.340 0.000 0.000 0.260 4 L C -1.050 175.830 176.870 0.017 0.000 1.002 4 L CA -0.654 54.192 54.840 0.011 0.000 0.818 4 L CB 2.056 44.120 42.059 0.009 0.000 1.369 4 L HN 0.847 nan 8.230 nan 0.000 0.412 5 Q N 2.313 122.123 119.800 0.017 0.000 2.314 5 Q HA 0.244 4.584 4.340 0.000 0.000 0.257 5 Q C -0.759 175.263 176.000 0.037 0.000 0.975 5 Q CA -0.271 55.545 55.803 0.022 0.000 0.933 5 Q CB 0.777 29.523 28.738 0.014 0.000 1.195 5 Q HN 0.195 nan 8.270 nan 0.000 0.426 6 K N 2.868 123.306 120.400 0.063 0.000 2.230 6 K HA 0.207 4.527 4.320 0.000 0.000 0.253 6 K C -0.178 176.480 176.600 0.098 0.000 1.008 6 K CA 0.043 56.396 56.287 0.109 0.000 0.910 6 K CB 0.429 33.076 32.500 0.245 0.000 0.994 6 K HN 0.644 nan 8.250 nan 0.000 0.495 7 K N 0.991 121.456 120.400 0.108 0.000 2.139 7 K HA 0.259 4.579 4.320 0.000 0.000 0.243 7 K C 1.352 178.027 176.600 0.124 0.000 0.983 7 K CA -0.635 55.703 56.287 0.085 0.000 0.890 7 K CB 1.021 33.558 32.500 0.061 0.000 1.090 7 K HN 0.338 nan 8.250 nan 0.000 0.445 8 I N 1.462 122.067 120.570 0.058 0.000 2.617 8 I HA -0.242 3.928 4.170 0.000 0.000 0.256 8 I C 2.186 178.328 176.117 0.043 0.000 1.167 8 I CA 1.508 62.807 61.300 -0.002 0.000 1.469 8 I CB -0.049 37.952 38.000 0.002 0.000 1.098 8 I HN 0.864 nan 8.210 nan 0.000 0.436 9 T N -2.204 112.409 114.554 0.099 0.000 2.881 9 T HA -0.181 4.169 4.350 0.000 0.000 0.270 9 T C 1.391 176.174 174.700 0.138 0.000 1.068 9 T CA 1.398 63.582 62.100 0.140 0.000 1.131 9 T CB -0.688 68.260 68.868 0.134 0.000 0.871 9 T HN 0.349 nan 8.240 nan 0.000 0.479 10 D N 0.124 120.562 120.400 0.063 0.000 2.392 10 D HA -0.001 4.639 4.640 0.000 0.000 0.228 10 D C 0.482 176.559 176.300 -0.370 0.000 1.003 10 D CA 0.767 54.704 54.000 -0.104 0.000 0.917 10 D CB -0.116 40.529 40.800 -0.259 0.000 0.890 10 D HN 0.618 nan 8.370 nan 0.000 0.532 11 Y N -1.560 118.550 120.300 -0.317 0.000 2.524 11 Y HA 0.254 4.804 4.550 0.000 0.000 0.276 11 Y C 0.399 175.977 175.900 -0.538 0.000 1.155 11 Y CA -0.378 57.430 58.100 -0.487 0.000 1.165 11 Y CB 0.750 38.798 38.460 -0.685 0.000 1.306 11 Y HN -0.205 nan 8.280 nan 0.000 0.522 12 F N 1.146 120.967 119.950 -0.215 0.000 2.493 12 F HA 0.518 5.045 4.527 0.000 0.000 0.329 12 F C -0.279 175.416 175.800 -0.175 0.000 1.126 12 F CA -1.120 56.756 58.000 -0.206 0.000 0.937 12 F CB 1.282 40.259 39.000 -0.038 0.000 1.146 12 F HN -0.104 nan 8.300 nan 0.000 0.442 13 H N 1.714 120.925 119.070 0.236 0.000 2.621 13 H HA 0.401 4.957 4.556 0.000 0.000 0.360 13 H C -2.071 173.310 175.328 0.089 0.000 1.163 13 H CA -2.488 53.635 56.048 0.125 0.000 1.194 13 H CB 1.025 30.840 29.762 0.087 0.000 1.649 13 H HN 0.355 nan 8.280 nan 0.000 0.532 14 P HA -0.103 nan 4.420 nan 0.000 0.267 14 P C 0.187 177.540 177.300 0.089 0.000 1.175 14 P CA 0.208 63.374 63.100 0.110 0.000 0.763 14 P CB 0.702 32.444 31.700 0.070 0.000 0.795 15 K N 3.193 123.625 120.400 0.053 0.000 2.402 15 K HA 0.038 4.358 4.320 0.000 0.000 0.285 15 K C 0.546 177.166 176.600 0.032 0.000 1.054 15 K CA 0.034 56.341 56.287 0.034 0.000 1.001 15 K CB 0.202 32.712 32.500 0.016 0.000 0.946 15 K HN 0.302 nan 8.250 nan 0.000 0.473 16 K N 0.000 120.421 120.400 0.035 0.000 2.780 16 K HA 0.000 4.320 4.320 0.000 0.000 0.191 16 K CA 0.000 56.305 56.287 0.030 0.000 0.838 16 K CB 0.000 32.514 32.500 0.024 0.000 1.064 16 K HN 0.000 nan 8.250 nan 0.000 0.543