============================================================================= 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 14.039 13.935 15.126 -99.200 -91.000 HIS 15 0.900 22.142 18.743 -0.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A1 VAL 1 HA 0.01 -0.10 0.24 -0.75 4.13 3.52 2jz3A1 VAL 1 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2jz3A1 VAL 1 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 2jz3A1 VAL 1 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.84 2jz3A1 ALA 2 H 0.01 0.12 0.14 -0.55 8.40 8.11 2jz3A1 ALA 2 HA -0.06 0.16 0.87 -0.75 4.34 4.55 2jz3A1 ALA 2 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2jz3A1 THR 3 H -0.14 0.08 0.15 -0.55 8.28 7.83 2jz3A1 THR 3 HA -0.03 0.20 0.46 -0.75 4.39 4.26 2jz3A1 THR 3 HB -0.06 0.14 0.15 -0.04 4.32 4.51 2jz3A1 THR 3 HG23 -0.14 -0.01 0.04 -0.04 1.22 1.07 2jz3A1 LEU 4 H -0.02 0.20 0.18 -0.55 8.37 8.18 2jz3A1 LEU 4 HA 0.01 0.16 0.55 -0.75 4.35 4.32 2jz3A1 LEU 4 HB2 -0.00 0.04 0.14 -0.04 1.64 1.77 2jz3A1 LEU 4 HB3 -0.00 0.04 0.01 -0.04 1.64 1.65 2jz3A1 LEU 4 HG 0.00 0.04 0.07 -0.04 1.64 1.71 2jz3A1 LEU 4 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2jz3A1 LEU 4 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2jz3A1 GLN 5 H -0.03 0.03 -0.21 -0.55 8.47 7.72 2jz3A1 GLN 5 HA 0.03 0.12 0.37 -0.75 4.36 4.12 2jz3A1 GLN 5 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 2jz3A1 GLN 5 HB3 -0.08 -0.08 0.08 -0.04 2.02 1.89 2jz3A1 GLN 5 HG2 0.13 0.02 -0.23 -0.04 2.40 2.28 2jz3A1 GLN 5 HG3 0.04 0.04 -0.00 -0.04 2.39 2.43 2jz3A1 GLN 5 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.88 2jz3A1 GLN 5 HE22 -0.07 0.04 -0.01 -0.04 7.69 7.61 2jz3A1 HIS 6 H 0.04 0.10 -0.29 -0.55 8.41 7.71 2jz3A1 HIS 6 HA 0.00 0.12 0.43 -0.75 4.63 4.42 2jz3A1 HIS 6 HB2 0.00 0.02 0.06 -0.04 3.26 3.30 2jz3A1 HIS 6 HB3 0.00 0.07 -0.06 -0.04 3.20 3.17 2jz3A1 HIS 6 HD2 0.00 0.05 -0.01 -0.04 6.97 6.97 2jz3A1 HIS 6 HE1 0.00 0.03 -0.04 -0.04 7.75 7.70 2jz3A1 LEU 7 H 0.09 0.18 -0.20 -0.55 8.37 7.90 2jz3A1 LEU 7 HA 0.04 0.06 0.37 -0.75 4.35 4.06 2jz3A1 LEU 7 HB2 0.03 0.00 0.16 -0.04 1.64 1.79 2jz3A1 LEU 7 HB3 0.02 0.02 0.01 -0.04 1.64 1.64 2jz3A1 LEU 7 HG 0.02 0.04 0.03 -0.04 1.64 1.69 2jz3A1 LEU 7 HD13 0.02 0.00 0.04 -0.04 0.93 0.94 2jz3A1 LEU 7 HD23 0.06 0.03 -0.03 -0.04 0.89 0.92 2jz3A1 CYS 8 H 0.04 0.47 -0.35 -0.55 8.50 8.11 2jz3A1 CYS 8 HA 0.02 0.02 0.42 -0.75 4.58 4.29 2jz3A1 CYS 8 HB2 0.02 0.00 0.11 -0.04 2.97 3.06 2jz3A1 CYS 8 HB3 0.03 0.14 0.14 -0.04 2.97 3.24 2jz3A1 ARG 9 H 0.04 0.34 -0.29 -0.55 8.46 8.01 2jz3A1 ARG 9 HA 0.02 0.02 0.43 -0.75 4.34 4.06 2jz3A1 ARG 9 HB2 0.03 0.13 0.23 -0.04 1.90 2.25 2jz3A1 ARG 9 HB3 -0.02 0.00 -0.02 -0.04 1.80 1.72 2jz3A1 ARG 9 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 2jz3A1 ARG 9 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 2jz3A1 ARG 9 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 2jz3A1 ARG 9 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 2jz3A1 LYS 10 H 0.01 0.35 -0.39 -0.55 8.42 7.85 2jz3A1 LYS 10 HA 0.00 0.02 0.36 -0.75 4.32 3.94 2jz3A1 LYS 10 HB2 0.01 -0.01 0.14 -0.04 1.87 1.96 2jz3A1 LYS 10 HB3 0.01 0.19 0.17 -0.04 1.79 2.12 2jz3A1 LYS 10 HG2 0.01 -0.02 -0.19 -0.04 1.46 1.22 2jz3A1 LYS 10 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2jz3A1 LYS 10 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2jz3A1 LYS 10 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 2jz3A1 LYS 10 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.92 2jz3A1 LYS 10 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2jz3A1 THR 11 H 0.02 0.30 -0.24 -0.55 8.28 7.81 2jz3A1 THR 11 HA 0.06 -0.01 0.50 -0.75 4.39 4.19 2jz3A1 THR 11 HB 0.02 0.13 0.18 -0.04 4.32 4.60 2jz3A1 THR 11 HG23 0.06 0.00 -0.12 -0.04 1.22 1.12 2jz3A1 VAL 12 H 0.03 0.25 -0.07 -0.55 8.24 7.90 2jz3A1 VAL 12 HA 0.04 0.09 0.36 -0.75 4.13 3.87 2jz3A1 VAL 12 HB 0.02 -0.02 0.15 -0.04 2.12 2.22 2jz3A1 VAL 12 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.88 2jz3A1 VAL 12 HG23 0.03 -0.00 0.03 -0.04 0.95 0.96 2jz3A1 ASN 13 H 0.02 0.74 -0.13 -0.55 8.53 8.61 2jz3A1 ASN 13 HA 0.00 -0.02 0.42 -0.75 4.76 4.41 2jz3A1 ASN 13 HB2 -0.00 -0.07 0.07 -0.04 2.88 2.83 2jz3A1 ASN 13 HB3 0.00 0.00 0.10 -0.04 2.79 2.85 2jz3A1 ASN 13 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 2jz3A1 ASN 13 HD22 -0.01 -0.05 -0.06 -0.04 7.74 7.57 2jz3A1 GLY 14 H 0.03 0.35 -0.16 -0.55 8.43 8.11 2jz3A1 GLY 14 HA2 0.02 0.09 0.78 -0.51 4.01 4.38 2jz3A1 GLY 14 HA3 0.04 -0.08 0.32 -0.51 4.01 3.78 2jz3A1 HIS 15 H 0.13 0.07 0.15 -0.55 8.41 8.22 2jz3A1 HIS 15 HA -0.00 0.02 0.36 -0.75 4.63 4.26 2jz3A1 HIS 15 HB2 -0.00 -0.12 0.18 -0.04 3.26 3.29 2jz3A1 HIS 15 HB3 0.00 0.02 0.12 -0.04 3.20 3.29 2jz3A1 HIS 15 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.91 2jz3A1 HIS 15 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69