============================================================================= 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 14.893 14.050 15.649 -99.200 -91.000 HIS 15 0.900 19.615 24.383 0.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A14 VAL 1 HA 0.02 -0.10 0.23 -0.75 4.13 3.53 2jz3A14 VAL 1 HB 0.01 -0.00 0.05 -0.04 2.12 2.14 2jz3A14 VAL 1 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2jz3A14 VAL 1 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 2jz3A14 ALA 2 H 0.04 0.12 0.12 -0.55 8.40 8.14 2jz3A14 ALA 2 HA 0.01 0.18 0.88 -0.75 4.34 4.65 2jz3A14 ALA 2 HB3 0.09 0.01 0.04 -0.04 1.41 1.52 2jz3A14 THR 3 H -0.01 0.12 0.17 -0.55 8.28 8.01 2jz3A14 THR 3 HA 0.01 0.18 0.49 -0.75 4.39 4.32 2jz3A14 THR 3 HB 0.00 0.01 0.18 -0.04 4.32 4.47 2jz3A14 THR 3 HG23 -0.01 0.06 0.06 -0.04 1.22 1.29 2jz3A14 LEU 4 H 0.02 0.23 0.18 -0.55 8.37 8.25 2jz3A14 LEU 4 HA 0.03 0.10 0.40 -0.75 4.35 4.12 2jz3A14 LEU 4 HB2 0.01 0.04 0.18 -0.04 1.64 1.83 2jz3A14 LEU 4 HB3 0.01 0.04 -0.01 -0.04 1.64 1.65 2jz3A14 LEU 4 HG 0.01 0.04 0.08 -0.04 1.64 1.73 2jz3A14 LEU 4 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2jz3A14 LEU 4 HD23 0.02 -0.02 0.06 -0.04 0.89 0.91 2jz3A14 GLN 5 H 0.02 -0.00 -0.66 -0.55 8.47 7.28 2jz3A14 GLN 5 HA 0.03 0.09 0.34 -0.75 4.36 4.06 2jz3A14 GLN 5 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 2jz3A14 GLN 5 HB3 0.00 0.00 -0.00 -0.04 2.02 1.98 2jz3A14 GLN 5 HG2 0.02 0.01 0.07 -0.04 2.40 2.46 2jz3A14 GLN 5 HG3 0.00 0.03 0.01 -0.04 2.39 2.39 2jz3A14 GLN 5 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2jz3A14 GLN 5 HE22 0.00 0.03 -0.06 -0.04 7.69 7.62 2jz3A14 HIS 6 H 0.12 0.33 -0.27 -0.55 8.41 8.05 2jz3A14 HIS 6 HA 0.00 0.12 0.49 -0.75 4.63 4.48 2jz3A14 HIS 6 HB2 0.00 -0.02 0.10 -0.04 3.26 3.31 2jz3A14 HIS 6 HB3 0.00 0.04 -0.01 -0.04 3.20 3.19 2jz3A14 HIS 6 HD2 0.00 0.00 0.04 -0.04 6.97 6.98 2jz3A14 HIS 6 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 2jz3A14 LEU 7 H 0.09 0.19 -0.09 -0.55 8.37 8.00 2jz3A14 LEU 7 HA -0.02 0.07 0.41 -0.75 4.35 4.06 2jz3A14 LEU 7 HB2 0.03 -0.01 0.14 -0.04 1.64 1.76 2jz3A14 LEU 7 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 2jz3A14 LEU 7 HG 0.01 0.02 0.02 -0.04 1.64 1.64 2jz3A14 LEU 7 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 2jz3A14 LEU 7 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2jz3A14 CYS 8 H 0.04 0.53 -0.29 -0.55 8.50 8.23 2jz3A14 CYS 8 HA 0.01 0.02 0.41 -0.75 4.58 4.27 2jz3A14 CYS 8 HB2 0.02 0.12 0.11 -0.04 2.97 3.18 2jz3A14 CYS 8 HB3 0.03 0.08 0.06 -0.04 2.97 3.10 2jz3A14 ARG 9 H 0.04 0.33 -0.34 -0.55 8.46 7.94 2jz3A14 ARG 9 HA 0.02 0.02 0.43 -0.75 4.34 4.06 2jz3A14 ARG 9 HB2 0.07 0.17 0.22 -0.04 1.90 2.32 2jz3A14 ARG 9 HB3 0.03 0.03 -0.01 -0.04 1.80 1.81 2jz3A14 ARG 9 HG2 0.03 -0.03 0.08 -0.04 1.67 1.71 2jz3A14 ARG 9 HG3 0.05 0.00 0.05 -0.04 1.67 1.73 2jz3A14 ARG 9 HD2 0.08 0.01 0.00 -0.04 3.22 3.27 2jz3A14 ARG 9 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2jz3A14 LYS 10 H -0.01 0.31 -0.32 -0.55 8.42 7.84 2jz3A14 LYS 10 HA -0.02 0.03 0.36 -0.75 4.32 3.94 2jz3A14 LYS 10 HB2 -0.04 0.09 0.20 -0.04 1.87 2.08 2jz3A14 LYS 10 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.72 2jz3A14 LYS 10 HG2 -0.04 0.00 0.06 -0.04 1.46 1.44 2jz3A14 LYS 10 HG3 -0.09 -0.00 0.03 -0.04 1.46 1.35 2jz3A14 LYS 10 HD2 -0.06 -0.02 -0.00 -0.04 1.69 1.56 2jz3A14 LYS 10 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 2jz3A14 LYS 10 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 2jz3A14 LYS 10 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2jz3A14 THR 11 H -0.00 0.30 -0.33 -0.55 8.28 7.70 2jz3A14 THR 11 HA 0.00 0.05 0.47 -0.75 4.39 4.16 2jz3A14 THR 11 HB 0.00 0.11 0.19 -0.04 4.32 4.57 2jz3A14 THR 11 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 2jz3A14 VAL 12 H 0.01 0.37 -0.00 -0.55 8.24 8.07 2jz3A14 VAL 12 HA 0.04 -0.01 0.36 -0.75 4.13 3.77 2jz3A14 VAL 12 HB 0.02 0.05 0.14 -0.04 2.12 2.29 2jz3A14 VAL 12 HG13 0.03 -0.01 0.00 -0.04 0.97 0.95 2jz3A14 VAL 12 HG23 0.01 0.07 0.08 -0.04 0.95 1.07 2jz3A14 ASN 13 H 0.02 0.49 -0.32 -0.55 8.53 8.18 2jz3A14 ASN 13 HA 0.02 0.03 0.41 -0.75 4.76 4.47 2jz3A14 ASN 13 HB2 0.01 0.29 0.15 -0.04 2.88 3.28 2jz3A14 ASN 13 HB3 0.01 -0.02 -0.06 -0.04 2.79 2.67 2jz3A14 ASN 13 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2jz3A14 ASN 13 HD22 0.01 -0.07 -0.01 -0.04 7.74 7.63 2jz3A14 GLY 14 H 0.02 0.33 -0.24 -0.55 8.43 8.00 2jz3A14 GLY 14 HA2 0.02 -0.08 0.36 -0.51 4.01 3.81 2jz3A14 GLY 14 HA3 0.03 -0.05 0.35 -0.51 4.01 3.83 2jz3A14 HIS 15 H 0.13 0.28 -0.40 -0.55 8.41 7.87 2jz3A14 HIS 15 HA -0.00 -0.02 0.19 -0.75 4.63 4.05 2jz3A14 HIS 15 HB2 -0.00 0.01 0.06 -0.04 3.26 3.29 2jz3A14 HIS 15 HB3 -0.00 0.11 0.06 -0.04 3.20 3.33 2jz3A14 HIS 15 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 2jz3A14 HIS 15 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68