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 1azg_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 -0.049 4.371 4.420 -0.000 0.000 0.265 92 P C -0.594 176.706 177.300 -0.000 0.000 1.222 92 P CA -0.109 62.990 63.100 -0.000 0.000 0.767 92 P CB 0.134 31.834 31.700 -0.000 0.000 0.801 93 R N 4.686 125.186 120.500 -0.000 0.000 2.538 93 R HA -0.135 4.205 4.340 -0.000 0.000 0.273 93 R C -0.557 175.743 176.300 -0.000 0.000 0.967 93 R CA -0.836 55.264 56.100 -0.000 0.000 1.101 93 R CB -1.627 28.673 30.300 -0.000 0.000 0.908 93 R HN 0.161 8.431 8.270 -0.000 0.000 0.411 94 P HA -0.172 4.248 4.420 -0.000 0.000 0.212 94 P C -0.435 176.865 177.300 -0.000 0.000 1.180 94 P CA 0.407 63.507 63.100 -0.000 0.000 0.906 94 P CB 0.639 32.339 31.700 -0.000 0.000 0.782 95 L N -1.733 119.490 121.223 -0.000 0.000 2.827 95 L HA -0.127 4.213 4.340 -0.000 0.000 0.637 95 L C -1.987 174.883 176.870 -0.000 0.000 1.007 95 L CA -0.809 54.031 54.840 -0.000 0.000 1.336 95 L CB -0.113 41.946 42.059 -0.000 0.000 1.826 95 L HN -0.323 7.907 8.230 -0.000 0.000 0.871 96 P HA 0.001 4.421 4.420 -0.000 0.000 0.263 96 P C -0.817 176.483 177.300 -0.000 0.000 1.276 96 P CA -0.569 62.531 63.100 -0.000 0.000 0.986 96 P CB -0.428 31.272 31.700 -0.000 0.000 1.105 97 V N 5.021 124.935 119.914 -0.000 0.000 2.644 97 V HA -0.336 3.784 4.120 -0.000 0.000 0.303 97 V C 0.956 177.050 176.094 -0.000 0.000 1.058 97 V CA 0.130 62.430 62.300 -0.000 0.000 1.228 97 V CB 0.000 31.823 31.823 -0.000 0.000 0.861 97 V HN -0.253 7.937 8.190 -0.000 0.000 0.484 98 A N 9.103 131.923 122.820 -0.000 0.000 2.532 98 A HA -0.053 4.267 4.320 -0.000 0.000 0.248 98 A C -1.285 176.299 177.584 -0.000 0.000 1.118 98 A CA -0.468 51.569 52.037 -0.000 0.000 0.805 98 A CB -0.310 18.690 19.000 -0.000 0.000 1.068 98 A HN 0.100 8.250 8.150 -0.000 0.000 0.518 99 P HA -0.123 4.297 4.420 -0.000 0.000 0.258 99 P C -0.194 177.106 177.300 -0.000 0.000 1.563 99 P CA 0.282 63.382 63.100 -0.000 0.000 1.241 99 P CB -1.782 29.918 31.700 -0.000 0.000 1.811 100 G N 4.330 113.130 108.800 -0.000 0.000 2.586 100 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.308 100 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.308 100 G C -0.592 174.308 174.900 -0.000 0.000 1.317 100 G CA -0.037 45.063 45.100 -0.000 0.000 0.922 100 G HN -0.208 8.068 8.290 -0.000 0.014 0.551 101 S N 3.487 119.187 115.700 -0.000 0.000 3.919 101 S HA -0.043 4.427 4.470 -0.000 0.000 0.245 101 S C -0.767 173.833 174.600 -0.000 0.000 1.344 101 S CA 0.831 59.031 58.200 -0.000 0.000 0.896 101 S CB -0.977 62.223 63.200 -0.000 0.000 1.557 101 S HN -0.032 8.278 8.310 -0.000 0.000 0.468 102 S N 1.171 116.871 115.700 -0.000 0.000 3.484 102 S HA -0.425 4.045 4.470 -0.000 0.000 0.384 102 S C -0.953 173.647 174.600 -0.000 0.000 0.932 102 S CA 1.124 59.324 58.200 -0.000 0.000 1.293 102 S CB -1.870 61.330 63.200 -0.000 0.000 0.919 102 S HN 0.242 8.515 8.310 -0.000 0.038 0.540 103 K N 3.158 123.558 120.400 -0.000 0.000 2.211 103 K HA 0.094 4.414 4.320 -0.000 0.000 0.275 103 K C -0.241 176.359 176.600 -0.000 0.000 1.024 103 K CA -0.402 55.885 56.287 -0.000 0.000 0.887 103 K CB 1.167 33.667 32.500 -0.000 0.000 1.084 103 K HN -0.808 7.442 8.250 -0.000 0.000 0.463 104 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