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 1mv0_1_A DATA FIRST_RESID 55 DATA SEQUENCE LLPTPPLSPS RRSG 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 55 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 55 L C 0.000 176.870 176.870 -0.000 0.000 1.165 55 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 55 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 56 L N 3.853 125.076 121.223 -0.000 0.000 2.361 56 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 56 L C -1.493 175.377 176.870 -0.000 0.000 1.113 56 L CA -1.691 53.149 54.840 -0.000 0.000 0.849 56 L CB -0.091 41.968 42.059 -0.000 0.000 1.155 56 L HN -0.161 8.069 8.230 -0.000 0.000 0.452 57 P HA 0.098 4.518 4.420 -0.000 0.000 0.276 57 P C -0.925 176.375 177.300 -0.000 0.000 1.243 57 P CA -0.575 62.525 63.100 -0.000 0.000 0.768 57 P CB 0.531 32.231 31.700 -0.000 0.000 0.856 58 T N 4.640 119.194 114.554 -0.000 0.000 2.888 58 T HA 0.079 4.429 4.350 -0.000 0.000 0.301 58 T C -0.709 173.991 174.700 -0.000 0.000 1.001 58 T CA -2.382 59.718 62.100 -0.000 0.000 1.147 58 T CB 0.535 69.403 68.868 -0.000 0.000 0.931 58 T HN 0.009 8.249 8.240 -0.000 0.000 0.541 59 P HA 0.231 4.651 4.420 -0.000 0.000 0.275 59 P C -2.191 175.109 177.300 -0.000 0.000 1.266 59 P CA -1.508 61.592 63.100 -0.000 0.000 0.793 59 P CB -0.560 31.140 31.700 -0.000 0.000 1.074 60 P HA 0.085 4.505 4.420 -0.000 0.000 0.274 60 P C -0.540 176.760 177.300 -0.000 0.000 1.246 60 P CA -0.596 62.504 63.100 -0.000 0.000 0.795 60 P CB 0.486 32.186 31.700 -0.000 0.000 1.006 61 L N 1.478 122.701 121.223 -0.000 0.000 2.513 61 L HA -0.104 4.236 4.340 -0.000 0.000 0.272 61 L C 0.117 176.987 176.870 -0.000 0.000 1.187 61 L CA 0.507 55.347 54.840 -0.000 0.000 0.895 61 L CB 0.266 42.325 42.059 -0.000 0.000 1.147 61 L HN 0.072 8.302 8.230 -0.000 0.000 0.483 62 S N 5.932 121.632 115.700 -0.000 0.000 2.646 62 S HA 0.438 4.908 4.470 -0.000 0.000 0.276 62 S C -1.974 172.626 174.600 -0.000 0.000 1.222 62 S CA -1.605 56.595 58.200 -0.000 0.000 1.014 62 S CB 0.405 63.605 63.200 -0.000 0.000 0.991 62 S HN -0.173 8.137 8.310 -0.000 0.000 0.533 63 P HA 0.104 4.524 4.420 -0.000 0.000 0.275 63 P C -1.043 176.257 177.300 -0.000 0.000 1.266 63 P CA -0.861 62.239 63.100 -0.000 0.000 0.793 63 P CB 0.481 32.181 31.700 -0.000 0.000 1.074 64 S N 0.285 115.985 115.700 -0.000 0.000 2.686 64 S HA -0.150 4.320 4.470 -0.000 0.000 0.324 64 S C -0.011 174.589 174.600 -0.000 0.000 1.172 64 S CA 0.008 58.208 58.200 -0.000 0.000 1.127 64 S CB -0.805 62.395 63.200 -0.000 0.000 1.338 64 S HN 0.115 8.425 8.310 -0.000 0.000 0.547 65 R N 6.415 126.915 120.500 -0.000 0.000 2.878 65 R HA -0.023 4.317 4.340 -0.000 0.000 0.239 65 R C -0.686 175.614 176.300 -0.000 0.000 1.515 65 R CA -1.191 54.908 56.100 -0.000 0.000 1.210 65 R CB -1.124 29.176 30.300 -0.000 0.000 1.209 65 R HN -0.107 8.163 8.270 -0.000 0.000 0.610 66 R N 4.370 124.870 120.500 -0.000 0.000 2.291 66 R HA 0.116 4.456 4.340 -0.000 0.000 0.333 66 R C 0.133 176.433 176.300 -0.000 0.000 1.082 66 R CA -0.160 55.940 56.100 -0.000 0.000 0.948 66 R CB -0.407 29.893 30.300 -0.000 0.000 1.009 66 R HN -0.297 7.956 8.270 -0.000 0.017 0.460 67 S N 6.858 122.558 115.700 -0.000 0.000 3.024 67 S HA -0.081 4.389 4.470 -0.000 0.000 0.316 67 S C 0.362 174.962 174.600 -0.000 0.000 1.197 67 S CA 0.185 58.385 58.200 -0.000 0.000 1.097 67 S CB -1.418 61.782 63.200 -0.000 0.000 1.471 67 S HN 0.478 8.788 8.310 -0.000 0.000 0.543 68 G N 0.000 108.800 108.800 -0.000 0.000 5.446 68 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 68 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 68 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 68 G HN 0.000 8.279 8.290 -0.000 0.011 0.925