============================================================================= 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 16.540 12.785 14.053 -99.200 -91.000 HIS 15 0.900 18.689 20.464 0.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A16 VAL 1 HA 0.01 -0.10 0.23 -0.75 4.13 3.51 2jz3A16 VAL 1 HB 0.00 -0.00 0.05 -0.04 2.12 2.13 2jz3A16 VAL 1 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.89 2jz3A16 VAL 1 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 2jz3A16 ALA 2 H 0.03 0.13 0.11 -0.55 8.40 8.13 2jz3A16 ALA 2 HA -0.00 0.19 0.88 -0.75 4.34 4.65 2jz3A16 ALA 2 HB3 0.04 0.01 0.02 -0.04 1.41 1.45 2jz3A16 THR 3 H 0.02 0.12 0.18 -0.55 8.28 8.06 2jz3A16 THR 3 HA 0.02 0.17 0.50 -0.75 4.39 4.33 2jz3A16 THR 3 HB 0.02 0.01 0.16 -0.04 4.32 4.46 2jz3A16 THR 3 HG23 0.01 0.04 0.06 -0.04 1.22 1.29 2jz3A16 LEU 4 H 0.01 0.22 0.18 -0.55 8.37 8.24 2jz3A16 LEU 4 HA 0.01 0.09 0.34 -0.75 4.35 4.04 2jz3A16 LEU 4 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 2jz3A16 LEU 4 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 2jz3A16 LEU 4 HG -0.00 0.03 0.07 -0.04 1.64 1.70 2jz3A16 LEU 4 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 2jz3A16 LEU 4 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.86 2jz3A16 GLN 5 H 0.03 -0.03 -0.82 -0.55 8.47 7.10 2jz3A16 GLN 5 HA 0.01 0.09 0.36 -0.75 4.36 4.06 2jz3A16 GLN 5 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 2jz3A16 GLN 5 HB3 0.04 -0.06 0.06 -0.04 2.02 2.02 2jz3A16 GLN 5 HG2 0.04 0.03 -0.35 -0.04 2.40 2.08 2jz3A16 GLN 5 HG3 0.02 0.03 0.00 -0.04 2.39 2.39 2jz3A16 GLN 5 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 2jz3A16 GLN 5 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2jz3A16 HIS 6 H 0.12 0.28 -0.10 -0.55 8.41 8.16 2jz3A16 HIS 6 HA -0.01 0.09 0.44 -0.75 4.63 4.40 2jz3A16 HIS 6 HB2 -0.01 -0.00 0.09 -0.04 3.26 3.30 2jz3A16 HIS 6 HB3 -0.01 0.04 0.11 -0.04 3.20 3.30 2jz3A16 HIS 6 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.92 2jz3A16 HIS 6 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.65 2jz3A16 LEU 7 H -0.01 0.21 -0.15 -0.55 8.37 7.87 2jz3A16 LEU 7 HA -0.31 0.08 0.40 -0.75 4.35 3.77 2jz3A16 LEU 7 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 2jz3A16 LEU 7 HB3 -0.06 0.04 -0.06 -0.04 1.64 1.52 2jz3A16 LEU 7 HG -0.02 0.02 -0.00 -0.04 1.64 1.60 2jz3A16 LEU 7 HD13 -0.10 0.01 0.04 -0.04 0.93 0.84 2jz3A16 LEU 7 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 2jz3A16 CYS 8 H -0.06 0.43 -0.38 -0.55 8.50 7.94 2jz3A16 CYS 8 HA -0.06 0.03 0.45 -0.75 4.58 4.24 2jz3A16 CYS 8 HB2 -0.03 0.00 0.12 -0.04 2.97 3.02 2jz3A16 CYS 8 HB3 -0.03 0.08 0.21 -0.04 2.97 3.19 2jz3A16 ARG 9 H -0.07 0.46 -0.13 -0.55 8.46 8.17 2jz3A16 ARG 9 HA -0.06 -0.01 0.38 -0.75 4.34 3.89 2jz3A16 ARG 9 HB2 -0.03 -0.04 0.07 -0.04 1.90 1.86 2jz3A16 ARG 9 HB3 -0.02 0.05 0.16 -0.04 1.80 1.95 2jz3A16 ARG 9 HG2 -0.04 -0.02 0.27 -0.04 1.67 1.84 2jz3A16 ARG 9 HG3 -0.14 -0.03 0.04 -0.04 1.67 1.50 2jz3A16 ARG 9 HD2 -0.04 -0.01 -0.11 -0.04 3.22 3.02 2jz3A16 ARG 9 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.09 2jz3A16 LYS 10 H -0.15 0.27 -0.66 -0.55 8.42 7.33 2jz3A16 LYS 10 HA -0.10 -0.01 0.32 -0.75 4.32 3.79 2jz3A16 LYS 10 HB2 -0.15 0.39 0.14 -0.04 1.87 2.20 2jz3A16 LYS 10 HB3 -0.11 -0.02 -0.04 -0.04 1.79 1.59 2jz3A16 LYS 10 HG2 -0.14 -0.04 0.04 -0.04 1.46 1.28 2jz3A16 LYS 10 HG3 -0.33 0.06 0.05 -0.04 1.46 1.20 2jz3A16 LYS 10 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 2jz3A16 LYS 10 HD3 -0.08 0.00 0.00 -0.04 1.68 1.57 2jz3A16 LYS 10 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.79 2jz3A16 LYS 10 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2jz3A16 THR 11 H -0.14 0.39 -0.32 -0.55 8.28 7.67 2jz3A16 THR 11 HA -0.19 0.07 0.30 -0.75 4.39 3.81 2jz3A16 THR 11 HB -0.35 -0.02 -0.02 -0.04 4.32 3.89 2jz3A16 THR 11 HG23 -0.11 -0.01 0.00 -0.04 1.22 1.06 2jz3A16 VAL 12 H -0.22 0.21 -0.09 -0.55 8.24 7.59 2jz3A16 VAL 12 HA -0.26 0.01 0.36 -0.75 4.13 3.48 2jz3A16 VAL 12 HB -0.07 0.06 0.16 -0.04 2.12 2.23 2jz3A16 VAL 12 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 2jz3A16 VAL 12 HG23 -0.05 -0.02 0.03 -0.04 0.95 0.86 2jz3A16 ASN 13 H -0.09 0.61 -0.21 -0.55 8.53 8.30 2jz3A16 ASN 13 HA -0.00 -0.00 0.43 -0.75 4.76 4.43 2jz3A16 ASN 13 HB2 -0.03 -0.06 0.05 -0.04 2.88 2.81 2jz3A16 ASN 13 HB3 -0.05 0.06 0.14 -0.04 2.79 2.89 2jz3A16 ASN 13 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 2jz3A16 ASN 13 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 2jz3A16 GLY 14 H -0.06 0.61 -0.10 -0.55 8.43 8.33 2jz3A16 GLY 14 HA2 0.01 0.12 0.72 -0.51 4.01 4.34 2jz3A16 GLY 14 HA3 -0.02 -0.08 0.37 -0.51 4.01 3.78 2jz3A16 HIS 15 H 0.07 0.22 -0.89 -0.55 8.41 7.26 2jz3A16 HIS 15 HA -0.01 0.02 0.22 -0.75 4.63 4.11 2jz3A16 HIS 15 HB2 -0.01 0.30 0.11 -0.04 3.26 3.62 2jz3A16 HIS 15 HB3 -0.01 -0.10 0.06 -0.04 3.20 3.11 2jz3A16 HIS 15 HD2 -0.01 0.00 0.01 -0.04 6.97 6.94 2jz3A16 HIS 15 HE1 -0.01 -0.06 -0.06 -0.04 7.75 7.59