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 2zvl_1_X DATA FIRST_RESID 862 DATA SEQUENCE KHTLDIFFKP 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 862 K HA 0.000 nan 4.320 nan 0.000 0.191 862 K C 0.000 176.628 176.600 0.047 0.000 0.988 862 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 862 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 863 H N 1.032 120.103 119.070 0.001 0.000 2.683 863 H HA 0.184 4.741 4.556 0.000 0.000 0.339 863 H C 0.475 175.811 175.328 0.012 0.000 1.081 863 H CA -0.223 55.827 56.048 0.002 0.000 1.432 863 H CB 1.029 30.804 29.762 0.021 0.000 1.462 863 H HN 0.615 nan 8.280 nan 0.000 0.557 864 T N -0.194 114.436 114.554 0.126 0.000 2.937 864 T HA 0.270 4.620 4.350 0.000 0.000 0.283 864 T C 1.070 175.814 174.700 0.074 0.000 1.012 864 T CA -1.039 61.105 62.100 0.073 0.000 0.997 864 T CB 0.996 69.886 68.868 0.037 0.000 1.136 864 T HN 0.465 nan 8.240 nan 0.000 0.551 865 L N 0.358 121.609 121.223 0.047 0.000 2.492 865 L HA 0.081 4.421 4.340 0.000 0.000 0.223 865 L C 1.705 178.567 176.870 -0.013 0.000 1.132 865 L CA 0.433 55.283 54.840 0.016 0.000 0.850 865 L CB -0.444 41.531 42.059 -0.140 0.000 0.966 865 L HN 0.652 nan 8.230 nan 0.000 0.454 866 D N 0.469 120.863 120.400 -0.010 0.000 2.182 866 D HA -0.247 4.393 4.640 0.000 0.000 0.201 866 D C 2.086 178.342 176.300 -0.074 0.000 0.986 866 D CA 1.232 55.228 54.000 -0.007 0.000 0.847 866 D CB -0.066 40.731 40.800 -0.006 0.000 0.942 866 D HN 0.401 nan 8.370 nan 0.000 0.467 867 I N -0.769 119.663 120.570 -0.231 0.000 2.361 867 I HA -0.258 3.912 4.170 0.000 0.000 0.251 867 I C 1.527 177.458 176.117 -0.309 0.000 1.133 867 I CA 1.248 62.331 61.300 -0.361 0.000 1.413 867 I CB -0.064 37.559 38.000 -0.629 0.000 1.073 867 I HN -0.135 nan 8.210 nan 0.000 0.424 868 F N 0.266 120.151 119.950 -0.107 0.000 2.317 868 F HA 0.086 4.613 4.527 0.000 0.000 0.293 868 F C 0.463 176.419 175.800 0.259 0.000 1.085 868 F CA 0.094 58.042 58.000 -0.086 0.000 1.390 868 F CB -0.006 38.714 39.000 -0.467 0.000 1.077 868 F HN -0.114 nan 8.300 nan 0.000 0.517 869 F N 1.751 121.811 119.950 0.183 0.000 2.403 869 F HA 0.475 5.002 4.527 -0.000 0.000 0.355 869 F C -0.067 175.768 175.800 0.059 0.000 1.119 869 F CA -1.778 56.285 58.000 0.106 0.000 1.007 869 F CB 0.751 39.809 39.000 0.097 0.000 1.194 869 F HN -0.259 nan 8.300 nan 0.000 0.443 870 K N 2.575 123.102 120.400 0.212 0.000 2.346 870 K HA 0.782 5.102 4.320 0.000 0.000 0.238 870 K C -2.036 174.606 176.600 0.070 0.000 1.039 870 K CA -1.585 54.770 56.287 0.113 0.000 0.861 870 K CB 1.178 33.726 32.500 0.079 0.000 1.278 870 K HN 0.339 nan 8.250 nan 0.000 0.460 871 P HA 0.000 nan 4.420 nan 0.000 0.216 871 P CA 0.000 63.117 63.100 0.028 0.000 0.800 871 P CB 0.000 31.715 31.700 0.025 0.000 0.726