============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 6 0.900 13.752 13.631 15.790 -99.200 -91.000 HIS 15 0.900 25.604 16.815 1.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A18 VAL 1 HA -0.02 -0.10 0.24 -0.75 4.13 3.49 2jz3A18 VAL 1 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 2jz3A18 VAL 1 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.88 2jz3A18 VAL 1 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 2jz3A18 ALA 2 H -0.02 0.12 0.14 -0.55 8.40 8.09 2jz3A18 ALA 2 HA 0.00 0.17 0.87 -0.75 4.34 4.62 2jz3A18 ALA 2 HB3 -0.07 0.01 0.05 -0.04 1.41 1.36 2jz3A18 THR 3 H 0.09 0.09 0.15 -0.55 8.28 8.06 2jz3A18 THR 3 HA 0.03 0.20 0.46 -0.75 4.39 4.33 2jz3A18 THR 3 HB 0.05 -0.18 0.15 -0.04 4.32 4.30 2jz3A18 THR 3 HG23 0.02 0.04 0.15 -0.04 1.22 1.38 2jz3A18 LEU 4 H 0.03 0.20 0.18 -0.55 8.37 8.23 2jz3A18 LEU 4 HA 0.03 0.16 0.57 -0.75 4.35 4.35 2jz3A18 LEU 4 HB2 0.02 0.04 0.15 -0.04 1.64 1.80 2jz3A18 LEU 4 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2jz3A18 LEU 4 HG 0.02 0.05 0.06 -0.04 1.64 1.72 2jz3A18 LEU 4 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2jz3A18 LEU 4 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 2jz3A18 GLN 5 H 0.03 0.04 -0.20 -0.55 8.47 7.79 2jz3A18 GLN 5 HA -0.03 0.11 0.36 -0.75 4.36 4.06 2jz3A18 GLN 5 HB2 -0.02 0.01 0.10 -0.04 2.15 2.20 2jz3A18 GLN 5 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 2jz3A18 GLN 5 HG2 -0.09 0.02 0.06 -0.04 2.40 2.35 2jz3A18 GLN 5 HG3 -0.06 0.03 0.01 -0.04 2.39 2.34 2jz3A18 GLN 5 HE21 -0.12 0.02 -0.03 -0.04 6.97 6.80 2jz3A18 GLN 5 HE22 -0.23 0.03 -0.06 -0.04 7.69 7.39 2jz3A18 HIS 6 H 0.12 0.11 -0.38 -0.55 8.41 7.72 2jz3A18 HIS 6 HA 0.00 0.13 0.47 -0.75 4.63 4.48 2jz3A18 HIS 6 HB2 0.00 0.03 0.06 -0.04 3.26 3.31 2jz3A18 HIS 6 HB3 0.00 0.07 -0.06 -0.04 3.20 3.17 2jz3A18 HIS 6 HD2 0.00 -0.10 0.01 -0.04 6.97 6.84 2jz3A18 HIS 6 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 2jz3A18 LEU 7 H 0.10 0.18 -0.13 -0.55 8.37 7.97 2jz3A18 LEU 7 HA 0.05 0.07 0.43 -0.75 4.35 4.15 2jz3A18 LEU 7 HB2 0.04 0.01 0.17 -0.04 1.64 1.82 2jz3A18 LEU 7 HB3 0.03 0.03 -0.01 -0.04 1.64 1.64 2jz3A18 LEU 7 HG 0.02 0.04 0.03 -0.04 1.64 1.69 2jz3A18 LEU 7 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 2jz3A18 LEU 7 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 2jz3A18 CYS 8 H 0.02 0.57 -0.22 -0.55 8.50 8.32 2jz3A18 CYS 8 HA 0.01 0.02 0.38 -0.75 4.58 4.23 2jz3A18 CYS 8 HB2 0.00 -0.04 0.06 -0.04 2.97 2.96 2jz3A18 CYS 8 HB3 0.00 0.23 0.14 -0.04 2.97 3.31 2jz3A18 ARG 9 H 0.00 0.28 -0.44 -0.55 8.46 7.76 2jz3A18 ARG 9 HA 0.00 0.05 0.48 -0.75 4.34 4.12 2jz3A18 ARG 9 HB2 -0.03 0.09 0.15 -0.04 1.90 2.06 2jz3A18 ARG 9 HB3 0.01 0.08 0.11 -0.04 1.80 1.95 2jz3A18 ARG 9 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.67 2jz3A18 ARG 9 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.63 2jz3A18 ARG 9 HD2 0.01 0.02 -0.08 -0.04 3.22 3.13 2jz3A18 ARG 9 HD3 0.01 -0.04 -0.19 -0.04 3.22 2.97 2jz3A18 LYS 10 H 0.03 0.36 -0.08 -0.55 8.42 8.17 2jz3A18 LYS 10 HA 0.03 0.03 0.37 -0.75 4.32 3.99 2jz3A18 LYS 10 HB2 0.04 0.06 0.17 -0.04 1.87 2.10 2jz3A18 LYS 10 HB3 0.03 0.07 0.11 -0.04 1.79 1.96 2jz3A18 LYS 10 HG2 0.03 -0.01 -0.00 -0.04 1.46 1.43 2jz3A18 LYS 10 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 2jz3A18 LYS 10 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2jz3A18 LYS 10 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2jz3A18 LYS 10 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2jz3A18 LYS 10 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2jz3A18 THR 11 H 0.03 0.43 -0.29 -0.55 8.28 7.90 2jz3A18 THR 11 HA 0.05 0.01 0.44 -0.75 4.39 4.14 2jz3A18 THR 11 HB 0.02 0.04 0.11 -0.04 4.32 4.45 2jz3A18 THR 11 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 2jz3A18 VAL 12 H 0.02 0.37 -0.04 -0.55 8.24 8.04 2jz3A18 VAL 12 HA 0.03 0.07 0.41 -0.75 4.13 3.88 2jz3A18 VAL 12 HB 0.01 0.02 0.23 -0.04 2.12 2.34 2jz3A18 VAL 12 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 2jz3A18 VAL 12 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98 2jz3A18 ASN 13 H 0.02 0.68 -0.02 -0.55 8.53 8.66 2jz3A18 ASN 13 HA 0.01 -0.00 0.43 -0.75 4.76 4.44 2jz3A18 ASN 13 HB2 0.01 -0.10 0.10 -0.04 2.88 2.85 2jz3A18 ASN 13 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 2jz3A18 ASN 13 HD21 0.01 0.00 -0.15 -0.04 7.03 6.84 2jz3A18 ASN 13 HD22 0.00 -0.05 -0.06 -0.04 7.74 7.58 2jz3A18 GLY 14 H 0.03 0.33 -0.21 -0.55 8.43 8.03 2jz3A18 GLY 14 HA2 -0.01 -0.09 0.41 -0.51 4.01 3.81 2jz3A18 GLY 14 HA3 0.03 0.04 0.39 -0.51 4.01 3.96 2jz3A18 HIS 15 H 0.11 0.47 -0.11 -0.55 8.41 8.33 2jz3A18 HIS 15 HA 0.00 0.17 0.69 -0.75 4.63 4.74 2jz3A18 HIS 15 HB2 0.00 -0.05 0.00 -0.04 3.26 3.18 2jz3A18 HIS 15 HB3 0.00 -0.01 0.08 -0.04 3.20 3.22 2jz3A18 HIS 15 HD2 0.00 -0.00 0.04 -0.04 6.97 6.96 2jz3A18 HIS 15 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66