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 1rlq_1_R DATA FIRST_RESID 71 DATA SEQUENCE RALPPLPRY 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 71 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 71 R C 0.000 176.298 176.300 -0.004 0.000 0.893 71 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 71 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 72 A N 1.919 124.737 122.820 -0.003 0.000 2.573 72 A HA -0.104 4.213 4.320 -0.005 0.000 0.250 72 A C 0.054 177.635 177.584 -0.005 0.000 1.049 72 A CA 0.292 52.326 52.037 -0.004 0.000 0.767 72 A CB 0.333 19.331 19.000 -0.004 0.000 0.965 72 A HN 0.084 8.232 8.150 -0.003 0.000 0.514 73 L N 3.295 124.514 121.223 -0.007 0.000 2.503 73 L HA -0.120 4.216 4.340 -0.006 0.000 0.287 73 L C -1.255 175.610 176.870 -0.007 0.000 1.252 73 L CA -1.106 53.730 54.840 -0.007 0.000 0.835 73 L CB -0.041 42.011 42.059 -0.010 0.000 1.099 73 L HN -0.022 8.203 8.230 -0.007 0.000 0.516 74 P HA 0.221 4.639 4.420 -0.003 0.000 0.271 74 P C -2.273 175.023 177.300 -0.006 0.000 1.220 74 P CA -1.979 61.119 63.100 -0.004 0.000 0.768 74 P CB -0.607 31.091 31.700 -0.003 0.000 0.848 75 P HA -0.052 4.363 4.420 -0.009 0.000 0.264 75 P C -0.489 176.809 177.300 -0.003 0.000 1.236 75 P CA -0.258 62.840 63.100 -0.004 0.000 0.811 75 P CB -0.254 31.448 31.700 0.002 0.000 0.840 76 L N 4.929 126.144 121.223 -0.013 0.000 2.535 76 L HA -0.131 4.204 4.340 -0.008 0.000 0.301 76 L C -1.018 175.858 176.870 0.010 0.000 1.275 76 L CA -0.613 54.219 54.840 -0.012 0.000 0.843 76 L CB -0.350 41.684 42.059 -0.042 0.000 1.094 76 L HN -0.140 8.077 8.230 -0.021 0.000 0.532 77 P HA -0.077 4.366 4.420 0.038 0.000 0.257 77 P C -0.420 176.934 177.300 0.089 0.000 1.227 77 P CA 0.178 63.306 63.100 0.047 0.000 0.981 77 P CB -0.498 31.231 31.700 0.048 0.000 1.044 78 R N 5.041 125.592 120.500 0.084 0.000 2.343 78 R HA -0.562 3.846 4.340 0.114 0.000 0.192 78 R C -0.102 176.379 176.300 0.302 0.000 0.995 78 R CA 2.564 58.744 56.100 0.133 0.000 0.377 78 R CB -0.366 29.988 30.300 0.090 0.000 0.707 78 R HN 0.319 8.622 8.270 0.056 0.000 0.254 79 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 79 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 79 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 79 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 79 Y HN 0.000 8.379 8.280 0.153 -0.007 0.758