============================================================================= 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 14.067 13.367 15.403 -99.200 -91.000 HIS 15 0.900 23.187 21.099 2.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A6 VAL 1 HA 0.00 -0.10 0.22 -0.75 4.13 3.50 2jz3A6 VAL 1 HB 0.01 -0.00 0.04 -0.04 2.12 2.13 2jz3A6 VAL 1 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.89 2jz3A6 VAL 1 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.84 2jz3A6 ALA 2 H 0.03 0.12 0.10 -0.55 8.40 8.10 2jz3A6 ALA 2 HA 0.10 0.19 0.87 -0.75 4.34 4.74 2jz3A6 ALA 2 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 2jz3A6 THR 3 H 0.16 0.14 0.17 -0.55 8.28 8.20 2jz3A6 THR 3 HA 0.03 0.14 0.44 -0.75 4.39 4.25 2jz3A6 THR 3 HB -0.05 -0.17 0.08 -0.04 4.32 4.14 2jz3A6 THR 3 HG23 -0.01 0.03 0.09 -0.04 1.22 1.30 2jz3A6 LEU 4 H 0.01 0.22 0.20 -0.55 8.37 8.25 2jz3A6 LEU 4 HA 0.02 0.09 0.38 -0.75 4.35 4.08 2jz3A6 LEU 4 HB2 0.01 0.04 0.19 -0.04 1.64 1.84 2jz3A6 LEU 4 HB3 -0.00 0.04 -0.00 -0.04 1.64 1.63 2jz3A6 LEU 4 HG 0.01 0.05 0.09 -0.04 1.64 1.75 2jz3A6 LEU 4 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2jz3A6 LEU 4 HD23 0.01 -0.01 0.15 -0.04 0.89 1.01 2jz3A6 GLN 5 H -0.04 -0.04 -0.90 -0.55 8.47 6.95 2jz3A6 GLN 5 HA -0.05 0.08 0.35 -0.75 4.36 3.98 2jz3A6 GLN 5 HB2 -0.09 -0.00 0.04 -0.04 2.15 2.06 2jz3A6 GLN 5 HB3 -0.25 -0.01 0.01 -0.04 2.02 1.73 2jz3A6 GLN 5 HG2 -0.12 -0.00 -0.00 -0.04 2.40 2.23 2jz3A6 GLN 5 HG3 -0.09 0.03 0.00 -0.04 2.39 2.29 2jz3A6 GLN 5 HE21 -0.12 -0.01 -0.01 -0.04 6.97 6.79 2jz3A6 GLN 5 HE22 -0.15 0.03 -0.02 -0.04 7.69 7.51 2jz3A6 HIS 6 H -0.03 0.49 -0.17 -0.55 8.41 8.16 2jz3A6 HIS 6 HA 0.00 0.09 0.42 -0.75 4.63 4.39 2jz3A6 HIS 6 HB2 0.00 0.11 0.07 -0.04 3.26 3.40 2jz3A6 HIS 6 HB3 -0.00 0.04 -0.05 -0.04 3.20 3.16 2jz3A6 HIS 6 HD2 0.00 -0.17 0.10 -0.04 6.97 6.86 2jz3A6 HIS 6 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.72 2jz3A6 LEU 7 H 0.09 0.19 -0.17 -0.55 8.37 7.93 2jz3A6 LEU 7 HA 0.05 0.08 0.40 -0.75 4.35 4.12 2jz3A6 LEU 7 HB2 0.03 0.04 0.15 -0.04 1.64 1.82 2jz3A6 LEU 7 HB3 0.03 0.03 0.03 -0.04 1.64 1.69 2jz3A6 LEU 7 HG 0.06 -0.01 0.02 -0.04 1.64 1.67 2jz3A6 LEU 7 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2jz3A6 LEU 7 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 2jz3A6 CYS 8 H 0.02 0.52 -0.08 -0.55 8.50 8.42 2jz3A6 CYS 8 HA 0.02 0.03 0.40 -0.75 4.58 4.27 2jz3A6 CYS 8 HB2 0.00 -0.02 0.06 -0.04 2.97 2.98 2jz3A6 CYS 8 HB3 0.00 0.05 0.14 -0.04 2.97 3.12 2jz3A6 ARG 9 H 0.02 0.36 -0.43 -0.55 8.46 7.85 2jz3A6 ARG 9 HA 0.01 0.01 0.46 -0.75 4.34 4.07 2jz3A6 ARG 9 HB2 0.02 0.25 0.26 -0.04 1.90 2.39 2jz3A6 ARG 9 HB3 0.03 -0.04 -0.00 -0.04 1.80 1.75 2jz3A6 ARG 9 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 2jz3A6 ARG 9 HG3 -0.04 0.01 0.04 -0.04 1.67 1.64 2jz3A6 ARG 9 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 2jz3A6 ARG 9 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2jz3A6 LYS 10 H 0.04 0.40 -0.33 -0.55 8.42 7.97 2jz3A6 LYS 10 HA 0.02 0.00 0.42 -0.75 4.32 4.01 2jz3A6 LYS 10 HB2 0.04 0.16 0.27 -0.04 1.87 2.30 2jz3A6 LYS 10 HB3 0.02 0.00 -0.03 -0.04 1.79 1.74 2jz3A6 LYS 10 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2jz3A6 LYS 10 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 2jz3A6 LYS 10 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.59 2jz3A6 LYS 10 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 2jz3A6 LYS 10 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.93 2jz3A6 LYS 10 HE3 0.02 -0.09 -0.14 -0.04 2.99 2.75 2jz3A6 THR 11 H 0.03 0.36 -0.24 -0.55 8.28 7.89 2jz3A6 THR 11 HA 0.04 0.06 0.22 -0.75 4.39 3.96 2jz3A6 THR 11 HB 0.04 0.02 0.07 -0.04 4.32 4.40 2jz3A6 THR 11 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.19 2jz3A6 VAL 12 H 0.04 0.28 -0.19 -0.55 8.24 7.82 2jz3A6 VAL 12 HA 0.11 0.02 0.37 -0.75 4.13 3.88 2jz3A6 VAL 12 HB 0.05 -0.03 0.04 -0.04 2.12 2.13 2jz3A6 VAL 12 HG13 0.03 0.01 0.04 -0.04 0.97 1.01 2jz3A6 VAL 12 HG23 0.03 0.02 0.04 -0.04 0.95 0.99 2jz3A6 ASN 13 H 0.03 0.41 -0.29 -0.55 8.53 8.13 2jz3A6 ASN 13 HA 0.01 -0.01 0.46 -0.75 4.76 4.46 2jz3A6 ASN 13 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 2jz3A6 ASN 13 HB3 0.00 -0.00 0.21 -0.04 2.79 2.95 2jz3A6 ASN 13 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 2jz3A6 ASN 13 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.65 2jz3A6 GLY 14 H -0.03 0.73 -0.07 -0.55 8.43 8.51 2jz3A6 GLY 14 HA2 -0.26 0.16 0.87 -0.51 4.01 4.28 2jz3A6 GLY 14 HA3 -0.10 -0.11 0.36 -0.51 4.01 3.65 2jz3A6 HIS 15 H -0.46 0.18 -0.33 -0.55 8.41 7.26 2jz3A6 HIS 15 HA 0.00 0.00 0.30 -0.75 4.63 4.19 2jz3A6 HIS 15 HB2 0.00 -0.12 0.07 -0.04 3.26 3.18 2jz3A6 HIS 15 HB3 0.00 0.24 0.11 -0.04 3.20 3.51 2jz3A6 HIS 15 HD2 0.00 0.21 0.05 -0.04 6.97 7.19 2jz3A6 HIS 15 HE1 0.00 -0.05 0.00 -0.04 7.75 7.66