============================================================================= 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 13.273 11.815 15.804 -99.200 -91.000 HIS 15 0.900 22.065 24.280 1.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A5 VAL 1 HA 0.01 -0.10 0.23 -0.75 4.13 3.52 2jz3A5 VAL 1 HB 0.01 -0.00 0.05 -0.04 2.12 2.14 2jz3A5 VAL 1 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2jz3A5 VAL 1 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 2jz3A5 ALA 2 H 0.03 0.11 0.11 -0.55 8.40 8.12 2jz3A5 ALA 2 HA 0.11 0.18 0.87 -0.75 4.34 4.75 2jz3A5 ALA 2 HB3 0.16 0.01 0.04 -0.04 1.41 1.58 2jz3A5 THR 3 H 0.07 0.12 0.18 -0.55 8.28 8.10 2jz3A5 THR 3 HA 0.02 0.18 0.51 -0.75 4.39 4.35 2jz3A5 THR 3 HB -0.05 -0.09 0.14 -0.04 4.32 4.28 2jz3A5 THR 3 HG23 -0.01 0.00 0.11 -0.04 1.22 1.28 2jz3A5 LEU 4 H 0.00 0.23 0.18 -0.55 8.37 8.24 2jz3A5 LEU 4 HA 0.02 0.09 0.37 -0.75 4.35 4.08 2jz3A5 LEU 4 HB2 0.00 0.04 0.18 -0.04 1.64 1.83 2jz3A5 LEU 4 HB3 -0.00 0.04 0.00 -0.04 1.64 1.64 2jz3A5 LEU 4 HG 0.01 0.03 0.09 -0.04 1.64 1.73 2jz3A5 LEU 4 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2jz3A5 LEU 4 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 2jz3A5 GLN 5 H -0.03 -0.02 -0.77 -0.55 8.47 7.11 2jz3A5 GLN 5 HA -0.03 0.10 0.36 -0.75 4.36 4.03 2jz3A5 GLN 5 HB2 -0.07 0.03 0.05 -0.04 2.15 2.12 2jz3A5 GLN 5 HB3 -0.14 -0.06 0.05 -0.04 2.02 1.83 2jz3A5 GLN 5 HG2 -0.11 0.01 -0.22 -0.04 2.40 2.04 2jz3A5 GLN 5 HG3 -0.09 0.04 -0.01 -0.04 2.39 2.29 2jz3A5 GLN 5 HE21 -0.14 -0.03 0.01 -0.04 6.97 6.76 2jz3A5 GLN 5 HE22 -0.24 0.04 -0.00 -0.04 7.69 7.45 2jz3A5 HIS 6 H -0.00 0.29 -0.12 -0.55 8.41 8.03 2jz3A5 HIS 6 HA 0.00 0.09 0.42 -0.75 4.63 4.38 2jz3A5 HIS 6 HB2 0.00 0.08 0.13 -0.04 3.26 3.44 2jz3A5 HIS 6 HB3 0.00 0.05 -0.04 -0.04 3.20 3.17 2jz3A5 HIS 6 HD2 0.00 0.02 0.03 -0.04 6.97 6.97 2jz3A5 HIS 6 HE1 0.00 0.04 0.02 -0.04 7.75 7.77 2jz3A5 LEU 7 H 0.10 0.19 -0.17 -0.55 8.37 7.94 2jz3A5 LEU 7 HA 0.05 0.08 0.43 -0.75 4.35 4.15 2jz3A5 LEU 7 HB2 0.04 -0.01 0.12 -0.04 1.64 1.75 2jz3A5 LEU 7 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 2jz3A5 LEU 7 HG 0.03 0.01 0.01 -0.04 1.64 1.65 2jz3A5 LEU 7 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2jz3A5 LEU 7 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2jz3A5 CYS 8 H 0.03 0.58 -0.08 -0.55 8.50 8.48 2jz3A5 CYS 8 HA 0.02 0.01 0.38 -0.75 4.58 4.23 2jz3A5 CYS 8 HB2 0.01 -0.04 0.07 -0.04 2.97 2.96 2jz3A5 CYS 8 HB3 0.01 0.14 0.18 -0.04 2.97 3.25 2jz3A5 ARG 9 H 0.03 0.37 -0.43 -0.55 8.46 7.88 2jz3A5 ARG 9 HA 0.02 0.04 0.48 -0.75 4.34 4.13 2jz3A5 ARG 9 HB2 0.02 0.00 0.12 -0.04 1.90 2.00 2jz3A5 ARG 9 HB3 0.06 0.11 0.20 -0.04 1.80 2.13 2jz3A5 ARG 9 HG2 0.03 -0.03 -0.16 -0.04 1.67 1.47 2jz3A5 ARG 9 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 2jz3A5 ARG 9 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.18 2jz3A5 ARG 9 HD3 0.09 0.05 -0.02 -0.04 3.22 3.29 2jz3A5 LYS 10 H 0.05 0.49 -0.04 -0.55 8.42 8.37 2jz3A5 LYS 10 HA 0.03 0.01 0.38 -0.75 4.32 3.99 2jz3A5 LYS 10 HB2 0.04 0.13 0.26 -0.04 1.87 2.26 2jz3A5 LYS 10 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 2jz3A5 LYS 10 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 2jz3A5 LYS 10 HG3 0.02 -0.02 0.06 -0.04 1.46 1.49 2jz3A5 LYS 10 HD2 0.07 -0.05 0.09 -0.04 1.69 1.76 2jz3A5 LYS 10 HD3 0.05 0.02 -0.00 -0.04 1.68 1.71 2jz3A5 LYS 10 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.87 2jz3A5 LYS 10 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2jz3A5 THR 11 H 0.03 0.49 -0.30 -0.55 8.28 7.95 2jz3A5 THR 11 HA 0.02 0.00 0.37 -0.75 4.39 4.03 2jz3A5 THR 11 HB 0.02 0.11 0.14 -0.04 4.32 4.54 2jz3A5 THR 11 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2jz3A5 VAL 12 H 0.02 0.35 -0.13 -0.55 8.24 7.93 2jz3A5 VAL 12 HA 0.04 -0.01 0.39 -0.75 4.13 3.79 2jz3A5 VAL 12 HB 0.02 0.10 0.19 -0.04 2.12 2.40 2jz3A5 VAL 12 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.92 2jz3A5 VAL 12 HG23 0.02 -0.02 0.08 -0.04 0.95 0.98 2jz3A5 ASN 13 H 0.03 0.45 -0.23 -0.55 8.53 8.23 2jz3A5 ASN 13 HA 0.02 0.03 0.37 -0.75 4.76 4.43 2jz3A5 ASN 13 HB2 0.02 -0.05 0.07 -0.04 2.88 2.89 2jz3A5 ASN 13 HB3 0.03 0.08 0.15 -0.04 2.79 3.01 2jz3A5 ASN 13 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 2jz3A5 ASN 13 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.68 2jz3A5 GLY 14 H 0.04 0.49 -0.25 -0.55 8.43 8.16 2jz3A5 GLY 14 HA2 0.03 -0.09 0.33 -0.51 4.01 3.77 2jz3A5 GLY 14 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 2jz3A5 HIS 15 H 0.12 0.33 -0.71 -0.55 8.41 7.61 2jz3A5 HIS 15 HA 0.00 0.13 0.68 -0.75 4.63 4.70 2jz3A5 HIS 15 HB2 0.00 -0.03 -0.06 -0.04 3.26 3.14 2jz3A5 HIS 15 HB3 0.00 0.04 0.08 -0.04 3.20 3.28 2jz3A5 HIS 15 HD2 0.00 0.03 -0.01 -0.04 6.97 6.95 2jz3A5 HIS 15 HE1 0.00 -0.04 0.01 -0.04 7.75 7.68