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 2zp9_1_N DATA FIRST_RESID 36 DATA SEQUENCE LTAQGYTLLD FIQKHLN 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.803 176.870 -0.112 0.000 1.165 36 L CA 0.000 54.680 54.840 -0.267 0.000 0.813 36 L CB 0.000 41.574 42.059 -0.808 0.000 0.961 37 T N -1.444 113.053 114.554 -0.095 0.000 2.788 37 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 37 T C 1.219 175.982 174.700 0.105 0.000 1.007 37 T CA 0.047 62.158 62.100 0.019 0.000 1.005 37 T CB 1.578 70.446 68.868 -0.000 0.000 1.012 37 T HN 0.702 nan 8.240 nan 0.000 0.530 38 A N 0.225 123.135 122.820 0.151 0.000 1.883 38 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 38 A C 2.396 180.063 177.584 0.138 0.000 1.186 38 A CA 2.019 54.170 52.037 0.189 0.000 0.624 38 A CB -1.317 17.748 19.000 0.108 0.000 0.822 38 A HN 0.862 nan 8.150 nan 0.000 0.444 39 Q N -0.124 119.715 119.800 0.065 0.000 2.181 39 Q HA -0.065 4.275 4.340 -0.000 0.000 0.205 39 Q C 1.893 177.901 176.000 0.014 0.000 0.980 39 Q CA 2.010 57.833 55.803 0.032 0.000 0.862 39 Q CB -0.906 27.836 28.738 0.008 0.000 0.905 39 Q HN 0.559 nan 8.270 nan 0.000 0.429 40 G N -1.021 107.761 108.800 -0.030 0.000 2.453 40 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 40 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 40 G C 1.013 175.853 174.900 -0.100 0.000 1.201 40 G CA 0.988 46.017 45.100 -0.119 0.000 0.784 40 G HN 0.478 nan 8.290 nan 0.000 0.545 41 Y N 1.301 121.617 120.300 0.028 0.000 2.128 41 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 41 Y C 3.426 179.358 175.900 0.054 0.000 1.154 41 Y CA 1.603 59.725 58.100 0.037 0.000 1.149 41 Y CB -0.794 37.683 38.460 0.029 0.000 0.976 41 Y HN 0.140 nan 8.280 nan 0.000 0.505 42 T N 0.977 115.654 114.554 0.205 0.000 2.620 42 T HA -0.315 4.035 4.350 -0.000 0.000 0.267 42 T C 1.939 176.728 174.700 0.148 0.000 1.044 42 T CA 1.837 64.024 62.100 0.144 0.000 1.161 42 T CB -0.818 68.100 68.868 0.084 0.000 0.862 42 T HN 0.316 nan 8.240 nan 0.000 0.438 43 L N -0.012 121.270 121.223 0.097 0.000 1.994 43 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 43 L C 2.467 179.449 176.870 0.187 0.000 1.071 43 L CA 1.266 56.166 54.840 0.101 0.000 0.745 43 L CB -0.338 41.740 42.059 0.033 0.000 0.892 43 L HN 0.212 nan 8.230 nan 0.000 0.431 44 L N -0.078 121.224 121.223 0.132 0.000 2.017 44 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 44 L C 2.123 179.085 176.870 0.154 0.000 1.073 44 L CA 1.942 56.856 54.840 0.123 0.000 0.745 44 L CB -0.766 41.335 42.059 0.070 0.000 0.894 44 L HN 0.295 nan 8.230 nan 0.000 0.432 45 D N -0.940 119.569 120.400 0.183 0.000 2.117 45 D HA -0.262 4.378 4.640 -0.000 0.000 0.197 45 D C 2.041 178.437 176.300 0.161 0.000 0.987 45 D CA 1.724 55.816 54.000 0.153 0.000 0.829 45 D CB -0.332 40.560 40.800 0.153 0.000 0.961 45 D HN 0.444 nan 8.370 nan 0.000 0.460 46 F N 1.520 121.529 119.950 0.098 0.000 2.102 46 F HA -0.199 4.328 4.527 0.000 0.000 0.298 46 F C 2.120 178.025 175.800 0.176 0.000 1.105 46 F CA 1.161 59.250 58.000 0.149 0.000 1.239 46 F CB -0.056 39.008 39.000 0.106 0.000 0.991 46 F HN -0.173 nan 8.300 nan 0.000 0.474 47 I N 0.621 121.335 120.570 0.241 0.000 2.202 47 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 47 I C 2.471 178.584 176.117 -0.007 0.000 1.091 47 I CA 1.474 62.843 61.300 0.115 0.000 1.368 47 I CB -1.479 36.638 38.000 0.195 0.000 1.058 47 I HN 0.384 nan 8.210 nan 0.000 0.410 48 Q N 0.879 120.686 119.800 0.013 0.000 2.124 48 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 48 Q C 2.214 178.161 176.000 -0.088 0.000 0.977 48 Q CA 1.443 57.234 55.803 -0.019 0.000 0.850 48 Q CB 0.051 28.794 28.738 0.008 0.000 0.901 48 Q HN 0.338 nan 8.270 nan 0.000 0.429 49 K N -0.926 119.382 120.400 -0.154 0.000 2.288 49 K HA -0.122 4.198 4.320 -0.000 0.000 0.201 49 K C 1.107 177.410 176.600 -0.496 0.000 1.048 49 K CA 0.846 56.946 56.287 -0.312 0.000 0.956 49 K CB 0.215 32.496 32.500 -0.365 0.000 0.746 49 K HN 0.387 nan 8.250 nan 0.000 0.461 50 H N -1.067 117.850 119.070 -0.255 0.000 3.046 50 H HA 0.101 4.657 4.556 -0.000 0.000 0.262 50 H C 0.003 175.235 175.328 -0.160 0.000 1.044 50 H CA -0.320 55.572 56.048 -0.259 0.000 1.209 50 H CB 0.501 29.979 29.762 -0.472 0.000 1.507 50 H HN 0.044 nan 8.280 nan 0.000 0.507 51 L N 2.809 124.013 121.223 -0.031 0.000 2.559 51 L HA -0.053 4.287 4.340 -0.000 0.000 0.274 51 L C -0.139 176.725 176.870 -0.010 0.000 1.205 51 L CA 0.336 55.171 54.840 -0.008 0.000 0.907 51 L CB 0.025 42.083 42.059 -0.002 0.000 1.153 51 L HN 0.289 nan 8.230 nan 0.000 0.490 52 N N 0.000 118.701 118.700 0.001 0.000 0.000 52 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 52 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 52 N CB 0.000 38.486 38.487 -0.002 0.000 0.000 52 N HN 0.000 nan 8.380 nan 0.000 0.000