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 2jqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE YASPKcFRYP NGVLAcT 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 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 1 Y C 0.000 175.892 175.900 -0.014 0.000 1.272 1 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 1 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 2 A N 0.160 123.074 122.820 0.158 0.000 2.346 2 A HA 0.738 5.099 4.320 0.069 0.000 0.313 2 A C -1.474 176.137 177.584 0.044 0.000 1.140 2 A CA -0.659 51.425 52.037 0.080 0.000 0.826 2 A CB 1.991 21.028 19.000 0.061 0.000 1.332 2 A HN 0.228 8.489 8.150 0.185 0.000 0.457 3 S N -0.528 115.186 115.700 0.024 0.000 2.541 3 S HA 0.231 4.704 4.470 0.005 0.000 0.283 3 S C -1.526 173.074 174.600 -0.000 0.000 1.196 3 S CA -2.343 55.860 58.200 0.005 0.000 1.062 3 S CB 0.755 63.950 63.200 -0.008 0.000 1.009 3 S HN 0.059 8.384 8.310 0.025 0.000 0.502 4 P HA 0.102 4.523 4.420 0.002 0.000 0.226 4 P C -1.724 175.550 177.300 -0.044 0.000 1.758 4 P CA -0.895 62.198 63.100 -0.011 0.000 0.896 4 P CB -1.180 30.516 31.700 -0.006 0.000 1.784 5 K N -1.454 118.905 120.400 -0.070 0.000 2.485 5 K HA -0.209 4.022 4.320 -0.148 0.000 0.277 5 K C 0.528 177.003 176.600 -0.208 0.000 0.990 5 K CA 0.094 56.289 56.287 -0.154 0.000 0.994 5 K CB -0.298 32.090 32.500 -0.187 0.000 0.906 5 K HN -0.528 7.587 8.250 -0.048 0.106 0.488 6 c N -1.380 117.039 118.600 -0.302 0.000 2.304 6 c HA -0.325 4.185 4.570 -0.100 0.000 0.269 6 c C 1.482 175.503 174.090 -0.115 0.000 1.136 6 c CA 3.313 59.501 56.329 -0.235 0.000 1.796 6 c CB -0.639 41.699 42.510 -0.288 0.000 2.017 6 c HN 0.357 8.397 8.230 -0.317 0.000 0.431 7 F N -2.705 117.257 119.950 0.020 0.000 2.441 7 F HA 0.242 4.781 4.527 0.020 0.000 0.337 7 F C -0.702 175.125 175.800 0.045 0.000 1.182 7 F CA -3.065 54.947 58.000 0.020 0.000 1.279 7 F CB -2.049 36.950 39.000 -0.001 0.000 1.614 7 F HN -0.372 7.070 8.300 -1.430 0.000 0.574 8 R N 0.110 120.677 120.500 0.113 0.000 2.193 8 R HA -0.362 4.022 4.340 0.074 0.000 0.229 8 R C -1.233 175.223 176.300 0.261 0.000 1.110 8 R CA 2.592 58.764 56.100 0.121 0.000 0.988 8 R CB 0.188 30.535 30.300 0.077 0.000 0.871 8 R HN -0.416 7.855 8.270 0.083 0.049 0.458 9 Y N -4.074 116.281 120.300 0.092 0.000 2.838 9 Y HA 0.165 4.768 4.550 0.087 0.000 0.264 9 Y C -1.724 174.221 175.900 0.075 0.000 1.003 9 Y CA 1.026 59.172 58.100 0.077 0.000 1.246 9 Y CB -0.780 37.706 38.460 0.044 0.000 1.390 9 Y HN -0.406 7.983 8.280 0.235 0.032 0.502 10 P HA 0.139 4.525 4.420 -0.058 0.000 0.236 10 P C -1.106 176.227 177.300 0.056 0.000 1.174 10 P CA 0.453 63.577 63.100 0.040 0.000 0.840 10 P CB 0.436 32.194 31.700 0.096 0.000 0.947 11 N N -3.119 115.652 118.700 0.119 0.000 2.747 11 N HA -0.310 4.762 4.740 0.173 -0.228 0.249 11 N C -0.084 175.480 175.510 0.090 0.000 1.107 11 N CA 0.190 53.328 53.050 0.147 0.000 0.707 11 N CB -0.745 37.854 38.487 0.187 0.000 1.054 11 N HN -0.197 8.268 8.380 0.142 0.000 0.555 12 G N -2.189 106.654 108.800 0.071 0.000 2.572 12 G HA2 -0.130 3.856 3.960 0.043 0.000 0.214 12 G HA3 -0.130 3.859 3.960 0.048 0.000 0.214 12 G C -0.102 174.826 174.900 0.046 0.000 1.246 12 G CA 0.148 45.279 45.100 0.051 0.000 0.835 12 G HN -0.333 7.980 8.290 0.080 0.025 0.551 13 V N 4.042 123.983 119.914 0.045 0.000 2.267 13 V HA -0.017 4.121 4.120 0.031 0.000 0.254 13 V C -1.305 174.809 176.094 0.033 0.000 1.144 13 V CA -0.533 61.788 62.300 0.035 0.000 0.992 13 V CB -0.175 31.665 31.823 0.029 0.000 1.199 13 V HN -0.126 8.093 8.190 0.050 0.000 0.493 14 L N 6.978 128.221 121.223 0.033 0.000 2.415 14 L HA 0.045 4.509 4.340 0.017 -0.114 0.269 14 L C 0.101 176.975 176.870 0.007 0.000 1.244 14 L CA -0.590 54.263 54.840 0.022 0.000 1.113 14 L CB -1.901 40.178 42.059 0.033 0.000 1.352 14 L HN 0.055 8.308 8.230 0.037 0.000 0.433 15 A N 4.227 127.048 122.820 0.002 0.000 3.048 15 A HA 0.046 4.366 4.320 0.001 0.000 0.264 15 A C -0.565 177.010 177.584 -0.015 0.000 1.796 15 A CA 0.611 52.646 52.037 -0.003 0.000 1.445 15 A CB -1.596 17.404 19.000 0.001 0.000 1.074 15 A HN -0.014 8.110 8.150 0.005 0.029 0.621 16 c N -0.234 118.356 118.600 -0.017 0.000 2.341 16 c HA 0.172 4.722 4.570 -0.034 0.000 0.372 16 c C -0.424 173.656 174.090 -0.016 0.000 1.430 16 c CA -0.141 56.172 56.329 -0.027 0.000 2.316 16 c CB 1.142 43.629 42.510 -0.039 0.000 2.416 16 c HN 0.316 8.485 8.230 -0.009 0.056 0.583 17 T N 0.000 114.549 114.554 -0.008 0.000 0.000 17 T HA 0.000 4.347 4.350 -0.005 0.000 0.000 17 T CA 0.000 62.098 62.100 -0.004 0.000 0.000 17 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 17 T HN 0.000 8.237 8.240 -0.005 0.000 0.000