============================================================================= 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 16.546 14.037 14.523 -99.200 -91.000 HIS 15 0.900 17.239 20.181 -2.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A7 VAL 1 HA -0.01 -0.09 0.22 -0.75 4.13 3.49 2jz3A7 VAL 1 HB -0.00 0.00 0.04 -0.04 2.12 2.12 2jz3A7 VAL 1 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 2jz3A7 VAL 1 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 2jz3A7 ALA 2 H -0.01 0.14 0.11 -0.55 8.40 8.09 2jz3A7 ALA 2 HA 0.01 0.18 0.87 -0.75 4.34 4.65 2jz3A7 ALA 2 HB3 -0.02 0.01 0.01 -0.04 1.41 1.38 2jz3A7 THR 3 H 0.05 0.14 0.16 -0.55 8.28 8.08 2jz3A7 THR 3 HA 0.02 0.12 0.39 -0.75 4.39 4.17 2jz3A7 THR 3 HB 0.03 0.13 0.18 -0.04 4.32 4.62 2jz3A7 THR 3 HG23 0.06 -0.04 0.06 -0.04 1.22 1.26 2jz3A7 LEU 4 H 0.02 0.20 0.20 -0.55 8.37 8.24 2jz3A7 LEU 4 HA 0.03 0.11 0.41 -0.75 4.35 4.15 2jz3A7 LEU 4 HB2 0.01 0.03 0.19 -0.04 1.64 1.83 2jz3A7 LEU 4 HB3 0.01 0.03 -0.00 -0.04 1.64 1.64 2jz3A7 LEU 4 HG 0.01 0.05 0.08 -0.04 1.64 1.74 2jz3A7 LEU 4 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 2jz3A7 LEU 4 HD23 0.02 -0.01 0.13 -0.04 0.89 0.99 2jz3A7 GLN 5 H 0.03 -0.03 -0.72 -0.55 8.47 7.20 2jz3A7 GLN 5 HA -0.00 0.09 0.35 -0.75 4.36 4.05 2jz3A7 GLN 5 HB2 -0.00 0.03 0.05 -0.04 2.15 2.19 2jz3A7 GLN 5 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 2jz3A7 GLN 5 HG2 -0.06 0.00 -0.16 -0.04 2.40 2.14 2jz3A7 GLN 5 HG3 -0.03 0.04 -0.02 -0.04 2.39 2.33 2jz3A7 GLN 5 HE21 -0.17 0.02 -0.12 -0.04 6.97 6.66 2jz3A7 GLN 5 HE22 -0.18 0.02 -0.06 -0.04 7.69 7.44 2jz3A7 HIS 6 H 0.12 0.25 -0.17 -0.55 8.41 8.06 2jz3A7 HIS 6 HA 0.00 0.08 0.40 -0.75 4.63 4.36 2jz3A7 HIS 6 HB2 0.00 -0.03 0.10 -0.04 3.26 3.30 2jz3A7 HIS 6 HB3 0.00 0.06 -0.04 -0.04 3.20 3.17 2jz3A7 HIS 6 HD2 0.00 -0.03 0.02 -0.04 6.97 6.91 2jz3A7 HIS 6 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 2jz3A7 LEU 7 H 0.10 0.22 -0.21 -0.55 8.37 7.94 2jz3A7 LEU 7 HA 0.06 0.07 0.38 -0.75 4.35 4.10 2jz3A7 LEU 7 HB2 0.04 0.00 0.14 -0.04 1.64 1.79 2jz3A7 LEU 7 HB3 0.03 0.02 0.00 -0.04 1.64 1.65 2jz3A7 LEU 7 HG 0.02 0.03 0.02 -0.04 1.64 1.67 2jz3A7 LEU 7 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 2jz3A7 LEU 7 HD23 0.04 0.02 -0.08 -0.04 0.89 0.84 2jz3A7 CYS 8 H 0.03 0.57 -0.16 -0.55 8.50 8.40 2jz3A7 CYS 8 HA 0.01 0.02 0.45 -0.75 4.58 4.32 2jz3A7 CYS 8 HB2 0.01 -0.02 0.12 -0.04 2.97 3.03 2jz3A7 CYS 8 HB3 0.00 0.10 0.17 -0.04 2.97 3.20 2jz3A7 ARG 9 H 0.01 0.50 -0.23 -0.55 8.46 8.19 2jz3A7 ARG 9 HA -0.01 -0.02 0.38 -0.75 4.34 3.93 2jz3A7 ARG 9 HB2 -0.06 0.31 0.25 -0.04 1.90 2.36 2jz3A7 ARG 9 HB3 -0.04 0.04 0.03 -0.04 1.80 1.79 2jz3A7 ARG 9 HG2 -0.10 -0.02 0.00 -0.04 1.67 1.50 2jz3A7 ARG 9 HG3 -0.04 -0.03 0.07 -0.04 1.67 1.64 2jz3A7 ARG 9 HD2 -0.04 -0.03 0.02 -0.04 3.22 3.14 2jz3A7 ARG 9 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 2jz3A7 LYS 10 H 0.04 0.37 -0.45 -0.55 8.42 7.83 2jz3A7 LYS 10 HA 0.04 0.01 0.37 -0.75 4.32 3.99 2jz3A7 LYS 10 HB2 0.05 0.18 0.19 -0.04 1.87 2.25 2jz3A7 LYS 10 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.77 2jz3A7 LYS 10 HG2 0.04 -0.02 0.07 -0.04 1.46 1.51 2jz3A7 LYS 10 HG3 0.07 -0.01 0.03 -0.04 1.46 1.52 2jz3A7 LYS 10 HD2 0.03 0.01 0.00 -0.04 1.69 1.70 2jz3A7 LYS 10 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 2jz3A7 LYS 10 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 2jz3A7 LYS 10 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2jz3A7 THR 11 H 0.03 0.32 -0.23 -0.55 8.28 7.85 2jz3A7 THR 11 HA 0.05 0.04 0.46 -0.75 4.39 4.19 2jz3A7 THR 11 HB 0.03 0.04 0.12 -0.04 4.32 4.47 2jz3A7 THR 11 HG23 0.07 -0.02 0.00 -0.04 1.22 1.24 2jz3A7 VAL 12 H 0.02 0.42 -0.04 -0.55 8.24 8.10 2jz3A7 VAL 12 HA 0.05 -0.02 0.37 -0.75 4.13 3.78 2jz3A7 VAL 12 HB 0.01 0.09 0.15 -0.04 2.12 2.32 2jz3A7 VAL 12 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 2jz3A7 VAL 12 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 2jz3A7 ASN 13 H 0.03 0.44 -0.34 -0.55 8.53 8.12 2jz3A7 ASN 13 HA 0.02 -0.02 0.34 -0.75 4.76 4.35 2jz3A7 ASN 13 HB2 0.02 0.17 0.16 -0.04 2.88 3.19 2jz3A7 ASN 13 HB3 0.02 -0.03 -0.03 -0.04 2.79 2.70 2jz3A7 ASN 13 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 2jz3A7 ASN 13 HD22 0.01 -0.06 -0.01 -0.04 7.74 7.64 2jz3A7 GLY 14 H 0.04 0.28 -0.35 -0.55 8.43 7.86 2jz3A7 GLY 14 HA2 0.01 0.05 0.62 -0.51 4.01 4.17 2jz3A7 GLY 14 HA3 0.01 -0.07 0.30 -0.51 4.01 3.75 2jz3A7 HIS 15 H 0.12 0.32 -0.26 -0.55 8.41 8.04 2jz3A7 HIS 15 HA 0.00 0.09 0.50 -0.75 4.63 4.47 2jz3A7 HIS 15 HB2 0.00 0.12 -0.01 -0.04 3.26 3.33 2jz3A7 HIS 15 HB3 -0.00 -0.03 0.08 -0.04 3.20 3.21 2jz3A7 HIS 15 HD2 -0.00 0.00 0.03 -0.04 6.97 6.96 2jz3A7 HIS 15 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.66