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 1a0n_1_A DATA FIRST_RESID 91 DATA SEQUENCE PPRPLPVAPG SSKT 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 91 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 91 P C 0.000 177.300 177.300 -0.000 0.000 1.155 91 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 91 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 92 P HA 0.045 4.465 4.420 -0.000 0.000 0.261 92 P C -0.984 176.316 177.300 -0.000 0.000 1.203 92 P CA 0.026 63.126 63.100 -0.000 0.000 0.767 92 P CB 0.256 31.956 31.700 -0.000 0.000 0.785 93 R N 5.243 125.743 120.500 -0.000 0.000 2.596 93 R HA 0.310 4.650 4.340 -0.000 0.000 0.267 93 R C -1.284 175.016 176.300 -0.000 0.000 1.026 93 R CA -2.281 53.819 56.100 -0.000 0.000 1.087 93 R CB -0.762 29.538 30.300 -0.000 0.000 1.132 93 R HN 0.280 8.550 8.270 -0.000 0.000 0.531 94 P HA -0.055 4.365 4.420 -0.000 0.000 0.239 94 P C -1.582 175.718 177.300 -0.000 0.000 1.184 94 P CA 0.169 63.269 63.100 -0.000 0.000 0.760 94 P CB 0.274 31.974 31.700 -0.000 0.000 0.884 95 L N -0.234 120.989 121.223 -0.000 0.000 2.949 95 L HA -0.218 4.122 4.340 -0.000 0.000 0.293 95 L C -1.165 175.705 176.870 -0.000 0.000 1.021 95 L CA -0.721 54.119 54.840 -0.000 0.000 1.064 95 L CB -0.194 41.865 42.059 -0.000 0.000 1.524 95 L HN -0.417 7.706 8.230 -0.000 0.107 0.435 96 P HA 0.043 4.463 4.420 -0.000 0.000 0.270 96 P C -1.489 175.811 177.300 -0.000 0.000 1.223 96 P CA -0.976 62.124 63.100 -0.000 0.000 0.785 96 P CB 0.627 32.327 31.700 -0.000 0.000 0.923 97 V N 0.082 119.996 119.914 -0.000 0.000 2.614 97 V HA -0.054 4.066 4.120 -0.000 0.000 0.291 97 V C -0.330 175.764 176.094 -0.000 0.000 1.049 97 V CA -0.667 61.633 62.300 -0.000 0.000 1.038 97 V CB 0.892 32.715 31.823 -0.000 0.000 0.980 97 V HN -0.092 8.098 8.190 -0.000 0.000 0.481 98 A N 9.502 132.322 122.820 -0.000 0.000 2.451 98 A HA 0.289 4.609 4.320 -0.000 0.000 0.266 98 A C -1.857 175.727 177.584 -0.000 0.000 1.119 98 A CA -2.099 49.938 52.037 -0.000 0.000 0.786 98 A CB -0.431 18.569 19.000 -0.000 0.000 1.061 98 A HN 0.247 8.397 8.150 -0.000 0.000 0.503 99 P HA -0.170 4.250 4.420 -0.000 0.000 0.300 99 P C 1.517 178.817 177.300 -0.000 0.000 1.294 99 P CA -0.311 62.789 63.100 -0.000 0.000 0.757 99 P CB 0.397 32.097 31.700 -0.000 0.000 1.377 100 G N -0.712 108.088 108.800 -0.000 0.000 3.099 100 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.331 100 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.331 100 G C 0.619 175.519 174.900 -0.000 0.000 1.216 100 G CA 1.104 46.204 45.100 -0.000 0.000 0.977 100 G HN 0.413 8.703 8.290 -0.000 0.000 0.600 101 S N 4.558 120.258 115.700 -0.000 0.000 2.507 101 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 101 S C 0.085 174.685 174.600 -0.000 0.000 0.988 101 S CA 0.258 58.458 58.200 -0.000 0.000 0.944 101 S CB 0.515 63.715 63.200 -0.000 0.000 0.762 101 S HN 0.210 8.520 8.310 -0.000 0.000 0.526 102 S N 0.566 116.266 115.700 -0.000 0.000 2.848 102 S HA -0.437 4.216 4.470 -0.000 -0.183 0.633 102 S C -1.618 172.982 174.600 -0.000 0.000 3.136 102 S CA 1.583 59.783 58.200 -0.000 0.000 3.383 102 S CB 0.376 63.576 63.200 -0.000 0.000 0.331 102 S HN -0.506 7.601 8.310 -0.000 0.203 1.769 103 K N -0.380 120.020 120.400 -0.000 0.000 2.483 103 K HA 0.228 4.548 4.320 -0.000 0.000 0.256 103 K C -0.669 175.931 176.600 -0.000 0.000 0.961 103 K CA -0.644 55.643 56.287 -0.000 0.000 0.873 103 K CB 0.703 33.203 32.500 -0.000 0.000 1.107 103 K HN -0.051 8.199 8.250 -0.000 0.000 0.432 104 T N 0.000 114.554 114.554 -0.000 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 104 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 104 T HN 0.000 8.240 8.240 -0.000 0.000 0.658