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 1zh7_1_D DATA FIRST_RESID 16 DATA SEQUENCE SHPTILYTLL S 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.664 174.600 0.107 0.000 1.055 16 S CA 0.000 58.235 58.200 0.058 0.000 1.107 16 S CB 0.000 63.229 63.200 0.049 0.000 0.593 17 H N 2.484 121.542 119.070 -0.020 0.000 2.592 17 H HA -0.060 4.497 4.556 0.000 0.000 0.323 17 H C -2.800 172.505 175.328 -0.039 0.000 1.117 17 H CA 0.953 56.972 56.048 -0.049 0.000 1.120 17 H CB -1.477 28.224 29.762 -0.103 0.000 1.561 17 H HN 0.237 nan 8.280 nan 0.000 0.409 18 P HA -0.139 nan 4.420 nan 0.000 0.231 18 P C 0.940 178.207 177.300 -0.055 0.000 1.048 18 P CA 1.359 64.442 63.100 -0.029 0.000 0.925 18 P CB 0.432 32.139 31.700 0.010 0.000 0.852 19 T N 2.857 117.386 114.554 -0.043 0.000 2.732 19 T HA -0.088 4.262 4.350 0.000 0.000 0.261 19 T C 1.632 176.356 174.700 0.042 0.000 1.040 19 T CA 0.850 62.934 62.100 -0.028 0.000 1.145 19 T CB -0.184 68.675 68.868 -0.016 0.000 0.866 19 T HN 0.088 nan 8.240 nan 0.000 0.427 20 I N 1.145 121.733 120.570 0.030 0.000 2.353 20 I HA 0.006 4.176 4.170 0.000 0.000 0.248 20 I C 2.442 178.580 176.117 0.036 0.000 1.119 20 I CA 0.932 62.251 61.300 0.032 0.000 1.417 20 I CB -1.210 36.801 38.000 0.018 0.000 1.078 20 I HN 0.341 nan 8.210 nan 0.000 0.421 21 L N -0.631 120.612 121.223 0.034 0.000 2.141 21 L HA -0.263 4.077 4.340 0.000 0.000 0.209 21 L C 2.667 179.554 176.870 0.028 0.000 1.094 21 L CA 1.408 56.261 54.840 0.023 0.000 0.763 21 L CB -0.334 41.737 42.059 0.019 0.000 0.908 21 L HN 0.168 nan 8.230 nan 0.000 0.437 22 Y N 0.515 120.763 120.300 -0.086 0.000 2.133 22 Y HA -0.263 4.287 4.550 0.000 0.000 0.287 22 Y C 2.596 178.456 175.900 -0.068 0.000 1.134 22 Y CA 2.284 60.320 58.100 -0.108 0.000 1.133 22 Y CB -0.377 37.968 38.460 -0.192 0.000 0.987 22 Y HN 0.027 nan 8.280 nan 0.000 0.502 23 T N 0.871 115.505 114.554 0.133 0.000 2.849 23 T HA -0.156 4.194 4.350 0.000 0.000 0.270 23 T C 1.654 176.341 174.700 -0.022 0.000 1.066 23 T CA 1.257 63.393 62.100 0.060 0.000 1.130 23 T CB -0.366 68.545 68.868 0.071 0.000 0.864 23 T HN 0.117 nan 8.240 nan 0.000 0.481 24 L N 0.344 121.549 121.223 -0.031 0.000 2.095 24 L HA 0.238 4.578 4.340 0.000 0.000 0.204 24 L C 2.071 178.894 176.870 -0.078 0.000 1.080 24 L CA 1.408 56.223 54.840 -0.042 0.000 0.759 24 L CB -0.630 41.413 42.059 -0.026 0.000 0.914 24 L HN 0.282 nan 8.230 nan 0.000 0.439 25 L N -2.106 119.041 121.223 -0.127 0.000 2.209 25 L HA 0.013 4.353 4.340 0.000 0.000 0.207 25 L C 1.554 178.300 176.870 -0.207 0.000 1.094 25 L CA 0.130 54.876 54.840 -0.157 0.000 0.790 25 L CB -0.347 41.607 42.059 -0.175 0.000 0.932 25 L HN 0.132 nan 8.230 nan 0.000 0.447 26 S N 0.000 115.522 115.700 -0.297 0.000 0.000 26 S HA 0.000 4.470 4.470 0.000 0.000 0.000 26 S CA 0.000 58.031 58.200 -0.281 0.000 0.000 26 S CB 0.000 62.938 63.200 -0.438 0.000 0.000 26 S HN 0.000 nan 8.310 nan 0.000 0.000