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 1uki_1_B DATA FIRST_RESID 154 DATA SEQUENCE PKRPTTLNLF 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 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P C 0.000 177.297 177.300 -0.005 0.000 1.155 154 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 154 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 155 K N 3.267 123.664 120.400 -0.005 0.000 2.419 155 K HA 0.113 4.433 4.320 -0.000 0.000 0.282 155 K C 0.240 176.836 176.600 -0.007 0.000 1.056 155 K CA -0.067 56.217 56.287 -0.006 0.000 1.035 155 K CB 0.608 33.104 32.500 -0.006 0.000 0.921 155 K HN 0.407 nan 8.250 nan 0.000 0.472 156 R N 5.112 125.608 120.500 -0.007 0.000 2.502 156 R HA 0.025 4.365 4.340 -0.000 0.000 0.292 156 R C -1.776 174.518 176.300 -0.010 0.000 0.998 156 R CA -1.142 54.953 56.100 -0.008 0.000 1.056 156 R CB -0.119 30.176 30.300 -0.008 0.000 0.939 156 R HN 0.472 nan 8.270 nan 0.000 0.411 157 P HA -0.060 nan 4.420 nan 0.000 0.258 157 P C -0.078 177.212 177.300 -0.017 0.000 1.187 157 P CA 0.390 63.481 63.100 -0.014 0.000 0.767 157 P CB 0.563 32.255 31.700 -0.014 0.000 0.770 158 T N -0.531 114.012 114.554 -0.019 0.000 3.186 158 T HA 0.168 4.518 4.350 -0.000 0.000 0.257 158 T C 0.616 175.298 174.700 -0.030 0.000 1.029 158 T CA -0.282 61.805 62.100 -0.022 0.000 0.916 158 T CB -0.293 68.563 68.868 -0.019 0.000 1.041 158 T HN 0.527 nan 8.240 nan 0.000 0.562 159 T N 0.915 115.449 114.554 -0.033 0.000 2.933 159 T HA 0.675 5.025 4.350 -0.000 0.000 0.305 159 T C -2.008 172.663 174.700 -0.048 0.000 1.092 159 T CA -0.812 61.261 62.100 -0.046 0.000 1.008 159 T CB 1.865 70.707 68.868 -0.043 0.000 1.102 159 T HN 0.188 nan 8.240 nan 0.000 0.469 160 L N 4.350 125.534 121.223 -0.066 0.000 2.516 160 L HA 0.543 4.883 4.340 -0.000 0.000 0.267 160 L C -0.736 176.076 176.870 -0.097 0.000 0.957 160 L CA -0.354 54.449 54.840 -0.063 0.000 0.860 160 L CB 1.958 43.987 42.059 -0.050 0.000 1.265 160 L HN 0.833 nan 8.230 nan 0.000 0.403 161 N N 5.292 123.944 118.700 -0.081 0.000 2.602 161 N HA 0.152 4.892 4.740 -0.000 0.000 0.238 161 N C 0.565 176.039 175.510 -0.059 0.000 1.084 161 N CA -0.551 52.437 53.050 -0.103 0.000 0.952 161 N CB 0.586 39.040 38.487 -0.055 0.000 1.244 161 N HN 0.622 nan 8.380 nan 0.000 0.512 162 L N 3.013 124.179 121.223 -0.095 0.000 2.109 162 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 162 L C 1.252 178.236 176.870 0.189 0.000 1.086 162 L CA 1.000 55.857 54.840 0.028 0.000 0.760 162 L CB -1.298 40.781 42.059 0.033 0.000 0.910 162 L HN 0.500 nan 8.230 nan 0.000 0.437 163 F N 0.000 119.950 119.950 -0.000 0.000 2.286 163 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 163 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 163 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 163 F HN 0.000 nan 8.300 nan 0.000 0.574