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 1rlp_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 4.338 4.340 -0.003 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 1.926 124.744 122.820 -0.004 0.000 2.555 72 A HA -0.034 4.282 4.320 -0.006 0.000 0.233 72 A C -0.029 177.551 177.584 -0.007 0.000 1.060 72 A CA -0.009 52.025 52.037 -0.006 0.000 0.759 72 A CB 0.680 19.677 19.000 -0.005 0.000 0.995 72 A HN 0.075 8.223 8.150 -0.003 0.000 0.506 73 L N 1.509 122.726 121.223 -0.009 0.000 2.476 73 L HA -0.010 4.324 4.340 -0.009 0.000 0.264 73 L C -1.300 175.564 176.870 -0.010 0.000 1.224 73 L CA -1.207 53.627 54.840 -0.011 0.000 0.821 73 L CB -0.022 42.028 42.059 -0.015 0.000 1.101 73 L HN -0.007 8.217 8.230 -0.010 0.000 0.488 74 P HA 0.175 4.592 4.420 -0.005 0.000 0.268 74 P C -2.271 175.022 177.300 -0.011 0.000 1.205 74 P CA -1.478 61.618 63.100 -0.008 0.000 0.771 74 P CB -0.776 30.920 31.700 -0.006 0.000 0.858 75 P HA 0.001 4.414 4.420 -0.013 0.000 0.268 75 P C -0.556 176.738 177.300 -0.010 0.000 1.205 75 P CA -0.284 62.812 63.100 -0.007 0.000 0.771 75 P CB 0.614 32.316 31.700 0.004 0.000 0.858 76 L N 2.432 123.638 121.223 -0.028 0.000 2.479 76 L HA -0.028 4.281 4.340 -0.051 0.000 0.270 76 L C -0.727 176.157 176.870 0.024 0.000 1.236 76 L CA -1.027 53.783 54.840 -0.049 0.000 0.823 76 L CB -0.691 41.273 42.059 -0.157 0.000 1.098 76 L HN -0.032 8.176 8.230 -0.036 0.000 0.500 77 P HA -0.018 4.455 4.420 0.089 0.000 0.272 77 P C -0.904 176.540 177.300 0.240 0.000 1.248 77 P CA -0.665 62.519 63.100 0.141 0.000 0.799 77 P CB 0.512 32.314 31.700 0.169 0.000 0.997 78 R N 0.251 120.848 120.500 0.163 0.000 2.486 78 R HA -0.277 4.124 4.340 0.102 0.000 0.304 78 R C -1.301 175.103 176.300 0.172 0.000 0.913 78 R CA 1.785 57.955 56.100 0.117 0.000 1.124 78 R CB -0.247 30.068 30.300 0.026 0.000 0.891 78 R HN 0.250 8.587 8.270 0.111 0.000 0.410 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 8.383 8.280 0.172 0.000 0.758