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 2b1v_1_D DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.634 176.600 0.056 0.000 0.988 688 K CA 0.000 56.293 56.287 0.010 0.000 0.838 688 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 689 I N 2.982 123.578 120.570 0.043 0.000 2.179 689 I HA -0.275 3.895 4.170 0.001 0.000 0.242 689 I C 2.032 178.183 176.117 0.056 0.000 1.088 689 I CA 0.983 62.309 61.300 0.044 0.000 1.357 689 I CB -0.204 37.811 38.000 0.026 0.000 1.051 689 I HN 0.615 nan 8.210 nan 0.000 0.409 690 L N 0.868 122.124 121.223 0.056 0.000 2.013 690 L HA -0.308 4.032 4.340 0.001 0.000 0.212 690 L C 2.628 179.537 176.870 0.065 0.000 1.073 690 L CA 2.241 57.111 54.840 0.049 0.000 0.753 690 L CB -1.034 41.051 42.059 0.043 0.000 0.890 690 L HN 0.286 nan 8.230 nan 0.000 0.432 691 H N -0.765 118.305 119.070 -0.000 0.000 2.353 691 H HA -0.242 4.314 4.556 -0.000 0.000 0.298 691 H C 2.489 177.817 175.328 -0.000 0.000 1.103 691 H CA 2.329 58.377 56.048 -0.000 0.000 1.293 691 H CB 0.015 29.777 29.762 -0.000 0.000 1.372 691 H HN 0.347 nan 8.280 nan 0.000 0.501 692 R N -0.049 120.547 120.500 0.160 0.000 2.073 692 R HA -0.039 4.301 4.340 0.001 0.000 0.229 692 R C 2.336 178.646 176.300 0.016 0.000 1.120 692 R CA 1.379 57.535 56.100 0.094 0.000 0.967 692 R CB -0.196 30.160 30.300 0.092 0.000 0.862 692 R HN 0.385 nan 8.270 nan 0.000 0.436 693 L N 0.480 121.711 121.223 0.014 0.000 2.083 693 L HA -0.178 4.163 4.340 0.001 0.000 0.209 693 L C 2.289 179.145 176.870 -0.024 0.000 1.083 693 L CA 1.066 55.904 54.840 -0.002 0.000 0.752 693 L CB -0.307 41.755 42.059 0.004 0.000 0.899 693 L HN 0.289 nan 8.230 nan 0.000 0.433 694 L N -0.848 120.346 121.223 -0.048 0.000 2.141 694 L HA -0.201 4.139 4.340 0.001 0.000 0.209 694 L C 2.658 179.476 176.870 -0.086 0.000 1.094 694 L CA 1.080 55.878 54.840 -0.070 0.000 0.763 694 L CB -0.279 41.721 42.059 -0.098 0.000 0.908 694 L HN 0.373 nan 8.230 nan 0.000 0.437 695 Q N -0.509 119.228 119.800 -0.106 0.000 2.163 695 Q HA -0.063 4.278 4.340 0.001 0.000 0.198 695 Q C 0.303 176.277 176.000 -0.042 0.000 0.954 695 Q CA 0.510 56.259 55.803 -0.090 0.000 0.851 695 Q CB 0.431 29.104 28.738 -0.108 0.000 0.928 695 Q HN 0.384 nan 8.270 nan 0.000 0.459 696 D N 0.000 120.384 120.400 -0.026 0.000 6.856 696 D HA 0.000 4.640 4.640 0.001 0.000 0.175 696 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 696 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683