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 2rly_1_P DATA FIRST_RESID 103 DATA SEQUENCE PTPPPLPP 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 103 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 103 P C 0.000 177.300 177.300 -0.000 0.000 1.155 103 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 103 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 104 T N 3.320 117.874 114.554 -0.000 0.000 2.907 104 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 104 T C -2.162 172.538 174.700 -0.000 0.000 1.004 104 T CA -1.582 60.518 62.100 -0.000 0.000 1.063 104 T CB 1.066 69.934 68.868 -0.000 0.000 0.992 104 T HN 0.086 8.326 8.240 -0.000 0.000 0.483 105 P HA 0.270 4.690 4.420 -0.000 0.000 0.278 105 P C -2.630 174.670 177.300 -0.000 0.000 1.238 105 P CA -1.305 61.795 63.100 -0.000 0.000 0.794 105 P CB -0.002 31.698 31.700 -0.000 0.000 0.955 106 P HA 0.322 4.742 4.420 -0.000 0.000 0.278 106 P C -2.189 175.111 177.300 -0.000 0.000 1.238 106 P CA -1.519 61.581 63.100 -0.000 0.000 0.794 106 P CB -0.279 31.421 31.700 -0.000 0.000 0.955 107 P HA 0.095 4.515 4.420 -0.000 0.000 0.278 107 P C -1.190 176.110 177.300 -0.000 0.000 1.238 107 P CA -0.383 62.717 63.100 -0.000 0.000 0.794 107 P CB 0.723 32.423 31.700 -0.000 0.000 0.955 108 L N 2.286 123.509 121.223 -0.000 0.000 2.417 108 L HA 0.378 4.718 4.340 -0.000 0.000 0.268 108 L C -1.819 175.051 176.870 -0.000 0.000 1.158 108 L CA -1.724 53.116 54.840 -0.000 0.000 0.819 108 L CB -0.489 41.570 42.059 -0.000 0.000 1.112 108 L HN -0.044 8.186 8.230 -0.000 0.000 0.458 109 P HA 0.496 4.916 4.420 -0.000 0.000 0.277 109 P C -2.614 174.686 177.300 -0.000 0.000 1.240 109 P CA -0.993 62.107 63.100 -0.000 0.000 0.798 109 P CB -0.553 31.147 31.700 -0.000 0.000 0.979 110 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 110 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 110 P CB 0.000 31.700 31.700 -0.000 0.000 0.726