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 2z5t_1_R DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL P 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.632 176.600 0.053 0.000 1.382 17 E CA 0.000 56.421 56.400 0.035 0.000 0.976 17 E CB 0.000 29.716 29.700 0.027 0.000 0.812 18 T N 0.234 114.819 114.554 0.053 0.000 2.902 18 T HA 0.250 4.601 4.350 0.001 0.000 0.283 18 T C 0.451 175.215 174.700 0.107 0.000 1.009 18 T CA -0.291 61.859 62.100 0.084 0.000 1.051 18 T CB 0.710 69.618 68.868 0.067 0.000 0.999 18 T HN 0.202 nan 8.240 nan 0.000 0.474 19 F N 3.575 123.553 119.950 0.047 0.000 2.091 19 F HA -0.175 4.352 4.527 0.001 0.000 0.299 19 F C 2.574 178.443 175.800 0.114 0.000 1.103 19 F CA 2.462 60.506 58.000 0.073 0.000 1.228 19 F CB -0.582 38.440 39.000 0.036 0.000 0.984 19 F HN 0.638 nan 8.300 nan 0.000 0.477 20 S N -0.321 115.343 115.700 -0.060 0.000 2.382 20 S HA -0.215 4.256 4.470 0.001 0.000 0.228 20 S C 1.823 176.366 174.600 -0.096 0.000 1.027 20 S CA 1.364 59.487 58.200 -0.127 0.000 0.991 20 S CB -0.879 62.350 63.200 0.049 0.000 0.823 20 S HN 0.485 nan 8.310 nan 0.000 0.469 21 D N 2.036 122.407 120.400 -0.047 0.000 2.092 21 D HA -0.054 4.586 4.640 0.001 0.000 0.193 21 D C 1.999 178.260 176.300 -0.065 0.000 0.994 21 D CA 1.374 55.353 54.000 -0.035 0.000 0.828 21 D CB -0.508 40.286 40.800 -0.010 0.000 0.963 21 D HN 0.411 nan 8.370 nan 0.000 0.450 22 L N -0.307 120.861 121.223 -0.092 0.000 2.093 22 L HA -0.113 4.227 4.340 0.001 0.000 0.208 22 L C 2.548 179.329 176.870 -0.150 0.000 1.085 22 L CA 0.746 55.526 54.840 -0.099 0.000 0.755 22 L CB -0.274 41.755 42.059 -0.051 0.000 0.904 22 L HN 0.231 nan 8.230 nan 0.000 0.435 23 W N 1.582 122.593 121.300 -0.481 0.000 2.402 23 W HA -0.175 4.486 4.660 0.000 0.000 0.286 23 W C 2.229 178.611 176.519 -0.227 0.000 1.221 23 W CA 1.318 58.397 57.345 -0.444 0.000 1.257 23 W CB 0.020 29.026 29.460 -0.757 0.000 1.120 23 W HN 0.136 nan 8.180 nan 0.000 0.551 24 K N 0.315 120.689 120.400 -0.043 0.000 2.152 24 K HA -0.196 4.125 4.320 0.001 0.000 0.206 24 K C 1.937 178.463 176.600 -0.123 0.000 1.048 24 K CA 1.609 57.865 56.287 -0.051 0.000 0.933 24 K CB -0.499 31.989 32.500 -0.020 0.000 0.721 24 K HN 0.251 nan 8.250 nan 0.000 0.447 25 L N 0.977 122.113 121.223 -0.145 0.000 2.313 25 L HA -0.003 4.338 4.340 0.001 0.000 0.214 25 L C 0.862 177.621 176.870 -0.186 0.000 1.119 25 L CA -0.070 54.688 54.840 -0.135 0.000 0.809 25 L CB -0.348 41.648 42.059 -0.105 0.000 0.933 25 L HN 0.134 nan 8.230 nan 0.000 0.449 26 L N 2.588 123.629 121.223 -0.303 0.000 2.678 26 L HA -0.046 4.294 4.340 0.001 0.000 0.285 26 L C -1.084 175.639 176.870 -0.244 0.000 1.233 26 L CA -0.860 53.768 54.840 -0.354 0.000 0.920 26 L CB -0.260 41.407 42.059 -0.654 0.000 1.176 26 L HN 0.095 nan 8.230 nan 0.000 0.495 27 P HA 0.000 nan 4.420 nan 0.000 0.000 27 P CA 0.000 63.024 63.100 -0.127 0.000 0.000 27 P CB 0.000 31.641 31.700 -0.098 0.000 0.000