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 2y48_1_C DATA FIRST_RESID 1 DATA SEQUENCE PRSFLVRKP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.205 177.300 -0.159 0.000 1.155 1 P CA 0.000 62.990 63.100 -0.183 0.000 0.800 1 P CB 0.000 31.557 31.700 -0.238 0.000 0.726 2 R N 0.390 120.828 120.500 -0.103 0.000 2.136 2 R HA -0.164 4.176 4.340 0.000 0.000 0.242 2 R C 1.874 178.149 176.300 -0.042 0.000 1.131 2 R CA 2.915 58.985 56.100 -0.050 0.000 0.937 2 R CB -0.876 29.399 30.300 -0.042 0.000 0.863 2 R HN 0.596 nan 8.270 nan 0.000 0.435 3 S N -0.261 115.374 115.700 -0.109 0.000 2.484 3 S HA -0.162 4.308 4.470 0.000 0.000 0.250 3 S C 1.547 176.200 174.600 0.089 0.000 0.995 3 S CA 1.083 59.248 58.200 -0.059 0.000 0.967 3 S CB -0.406 62.718 63.200 -0.127 0.000 0.752 3 S HN 0.258 nan 8.310 nan 0.000 0.517 4 F N 1.289 121.239 119.950 -0.000 0.000 2.710 4 F HA 0.420 4.947 4.527 -0.000 0.000 0.298 4 F C 1.097 176.897 175.800 -0.000 0.000 1.137 4 F CA -1.541 56.459 58.000 -0.000 0.000 1.444 4 F CB -0.769 38.231 39.000 -0.000 0.000 1.111 4 F HN 0.169 nan 8.300 nan 0.000 0.580 5 L N 0.848 122.182 121.223 0.184 0.000 2.601 5 L HA -0.058 4.282 4.340 0.000 0.000 0.277 5 L C 0.267 177.182 176.870 0.075 0.000 1.219 5 L CA -0.054 54.847 54.840 0.101 0.000 0.915 5 L CB 0.343 42.440 42.059 0.063 0.000 1.160 5 L HN -0.311 nan 8.230 nan 0.000 0.494 6 V N 5.936 125.881 119.914 0.052 0.000 2.775 6 V HA 0.198 4.318 4.120 0.000 0.000 0.299 6 V C 0.921 177.031 176.094 0.027 0.000 1.062 6 V CA -0.191 62.129 62.300 0.033 0.000 1.063 6 V CB 1.118 32.953 31.823 0.020 0.000 0.994 6 V HN 0.854 nan 8.190 nan 0.000 0.483 7 R N 1.232 121.745 120.500 0.022 0.000 3.656 7 R HA -0.138 4.202 4.340 0.000 0.000 0.297 7 R C 0.515 176.825 176.300 0.017 0.000 1.166 7 R CA 0.571 56.681 56.100 0.017 0.000 0.799 7 R CB -0.836 29.472 30.300 0.013 0.000 1.285 7 R HN 0.797 nan 8.270 nan 0.000 0.477 8 K N 1.935 122.347 120.400 0.021 0.000 2.561 8 K HA 0.036 4.356 4.320 0.000 0.000 0.280 8 K C -1.486 175.122 176.600 0.013 0.000 0.975 8 K CA -0.458 55.840 56.287 0.018 0.000 1.024 8 K CB 0.396 32.909 32.500 0.021 0.000 0.883 8 K HN -0.107 nan 8.250 nan 0.000 0.496 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P CA 0.000 63.105 63.100 0.008 0.000 0.800 9 P CB 0.000 31.704 31.700 0.006 0.000 0.726