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 2znl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVNPTLLFL KVPAQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 D N 2.999 123.396 120.400 -0.005 0.000 2.280 2 D HA 0.406 5.046 4.640 0.000 0.000 0.243 2 D C -0.547 175.748 176.300 -0.008 0.000 1.129 2 D CA -0.019 53.978 54.000 -0.005 0.000 0.848 2 D CB 1.872 42.670 40.800 -0.003 0.000 1.107 2 D HN 0.274 nan 8.370 nan 0.000 0.471 3 V N 3.550 123.458 119.914 -0.010 0.000 2.614 3 V HA 0.168 4.288 4.120 0.000 0.000 0.291 3 V C 0.600 176.686 176.094 -0.014 0.000 1.049 3 V CA -0.264 62.028 62.300 -0.014 0.000 1.038 3 V CB 0.966 32.780 31.823 -0.016 0.000 0.980 3 V HN 0.461 nan 8.190 nan 0.000 0.481 4 N N 6.425 125.113 118.700 -0.020 0.000 2.640 4 N HA 0.331 5.071 4.740 0.000 0.000 0.262 4 N C -1.624 173.865 175.510 -0.036 0.000 1.174 4 N CA -1.642 51.398 53.050 -0.017 0.000 0.791 4 N CB 2.140 40.622 38.487 -0.007 0.000 1.279 4 N HN 0.306 nan 8.380 nan 0.000 0.535 5 P HA -0.021 nan 4.420 nan 0.000 0.233 5 P C 0.969 178.185 177.300 -0.140 0.000 1.167 5 P CA 0.603 63.647 63.100 -0.094 0.000 0.770 5 P CB 0.260 31.913 31.700 -0.079 0.000 0.837 6 T N -0.980 113.547 114.554 -0.044 0.000 3.163 6 T HA 0.029 4.379 4.350 0.000 0.000 0.260 6 T C 1.622 176.325 174.700 0.004 0.000 1.156 6 T CA 0.259 62.373 62.100 0.023 0.000 1.072 6 T CB -0.868 68.123 68.868 0.204 0.000 0.937 6 T HN 0.009 nan 8.240 nan 0.000 0.528 7 L N 0.140 121.333 121.223 -0.050 0.000 2.395 7 L HA 0.169 4.509 4.340 0.000 0.000 0.218 7 L C 2.415 179.230 176.870 -0.091 0.000 1.130 7 L CA 0.293 55.116 54.840 -0.029 0.000 0.826 7 L CB -0.449 41.596 42.059 -0.024 0.000 0.941 7 L HN 0.320 nan 8.230 nan 0.000 0.451 8 L N -0.518 120.565 121.223 -0.234 0.000 2.103 8 L HA -0.286 4.054 4.340 0.000 0.000 0.215 8 L C 2.068 178.801 176.870 -0.228 0.000 1.080 8 L CA 1.737 56.388 54.840 -0.316 0.000 0.764 8 L CB -0.509 41.203 42.059 -0.578 0.000 0.890 8 L HN 0.258 nan 8.230 nan 0.000 0.435 9 F N -0.880 119.070 119.950 -0.000 0.000 2.811 9 F HA -0.033 4.494 4.527 -0.000 0.000 0.301 9 F C 1.961 177.761 175.800 -0.000 0.000 1.151 9 F CA -0.269 57.731 58.000 -0.000 0.000 1.412 9 F CB -0.016 38.984 39.000 -0.000 0.000 1.113 9 F HN 0.040 nan 8.300 nan 0.000 0.579 10 L N 0.055 121.359 121.223 0.136 0.000 2.291 10 L HA -0.138 4.203 4.340 0.000 0.000 0.214 10 L C 2.286 179.193 176.870 0.062 0.000 1.120 10 L CA 1.368 56.255 54.840 0.079 0.000 0.799 10 L CB -0.254 41.829 42.059 0.041 0.000 0.925 10 L HN 0.136 nan 8.230 nan 0.000 0.446 11 K N -0.807 119.626 120.400 0.054 0.000 2.403 11 K HA 0.139 4.459 4.320 0.000 0.000 0.199 11 K C 0.272 176.908 176.600 0.060 0.000 1.199 11 K CA 0.091 56.401 56.287 0.038 0.000 0.924 11 K CB 0.874 33.378 32.500 0.007 0.000 1.137 11 K HN -0.081 nan 8.250 nan 0.000 0.510 12 V N 4.537 124.505 119.914 0.090 0.000 2.364 12 V HA 0.310 4.430 4.120 0.000 0.000 0.272 12 V C -2.469 173.754 176.094 0.215 0.000 1.036 12 V CA -2.010 60.361 62.300 0.117 0.000 0.880 12 V CB 1.126 32.989 31.823 0.065 0.000 0.991 12 V HN 0.197 nan 8.190 nan 0.000 0.460 13 P HA 0.151 nan 4.420 nan 0.000 0.267 13 P C -0.138 177.232 177.300 0.116 0.000 1.209 13 P CA -0.008 63.151 63.100 0.098 0.000 0.763 13 P CB 0.524 32.255 31.700 0.052 0.000 0.816 14 A N 4.181 127.021 122.820 0.033 0.000 2.550 14 A HA -0.046 4.274 4.320 0.000 0.000 0.263 14 A C 0.883 178.473 177.584 0.010 0.000 1.065 14 A CA 0.101 52.101 52.037 -0.062 0.000 0.786 14 A CB -0.581 18.176 19.000 -0.405 0.000 0.985 14 A HN 0.473 nan 8.150 nan 0.000 0.518 15 Q N 0.000 119.854 119.800 0.090 0.000 0.000 15 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 15 Q CA 0.000 55.844 55.803 0.068 0.000 0.000 15 Q CB 0.000 28.778 28.738 0.066 0.000 0.000 15 Q HN 0.000 nan 8.270 nan 0.000 0.000