============================================================================= 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 16.906 11.572 14.343 -99.200 -91.000 HIS 15 0.900 22.274 20.682 1.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A11 VAL 1 HA -0.07 -0.10 0.24 -0.75 4.13 3.44 2jz3A11 VAL 1 HB -0.03 -0.01 0.06 -0.04 2.12 2.10 2jz3A11 VAL 1 HG13 -0.02 -0.01 -0.00 -0.04 0.97 0.89 2jz3A11 VAL 1 HG23 -0.03 -0.04 -0.04 -0.04 0.95 0.81 2jz3A11 ALA 2 H -0.09 0.10 0.13 -0.55 8.40 7.99 2jz3A11 ALA 2 HA -0.04 0.16 0.80 -0.75 4.34 4.51 2jz3A11 ALA 2 HB3 -0.16 0.00 0.05 -0.04 1.41 1.26 2jz3A11 THR 3 H 0.02 0.07 0.13 -0.55 8.28 7.95 2jz3A11 THR 3 HA 0.01 0.23 0.50 -0.75 4.39 4.37 2jz3A11 THR 3 HB 0.01 0.15 0.15 -0.04 4.32 4.58 2jz3A11 THR 3 HG23 0.03 -0.02 0.07 -0.04 1.22 1.26 2jz3A11 LEU 4 H 0.02 0.19 0.18 -0.55 8.37 8.21 2jz3A11 LEU 4 HA 0.03 0.16 0.56 -0.75 4.35 4.34 2jz3A11 LEU 4 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 2jz3A11 LEU 4 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 2jz3A11 LEU 4 HG 0.01 0.05 0.05 -0.04 1.64 1.71 2jz3A11 LEU 4 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 2jz3A11 LEU 4 HD23 0.02 -0.00 0.12 -0.04 0.89 0.99 2jz3A11 GLN 5 H 0.03 0.03 -0.10 -0.55 8.47 7.89 2jz3A11 GLN 5 HA 0.02 0.12 0.36 -0.75 4.36 4.10 2jz3A11 GLN 5 HB2 0.02 -0.01 0.12 -0.04 2.15 2.25 2jz3A11 GLN 5 HB3 0.05 -0.03 0.04 -0.04 2.02 2.03 2jz3A11 GLN 5 HG2 0.01 0.03 0.05 -0.04 2.40 2.45 2jz3A11 GLN 5 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 2jz3A11 GLN 5 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.88 2jz3A11 GLN 5 HE22 0.03 0.05 -0.06 -0.04 7.69 7.67 2jz3A11 HIS 6 H 0.13 0.03 -0.31 -0.55 8.41 7.72 2jz3A11 HIS 6 HA 0.00 0.14 0.45 -0.75 4.63 4.47 2jz3A11 HIS 6 HB2 0.00 -0.01 0.04 -0.04 3.26 3.26 2jz3A11 HIS 6 HB3 0.00 0.00 0.03 -0.04 3.20 3.19 2jz3A11 HIS 6 HD2 0.00 0.01 -0.02 -0.04 6.97 6.91 2jz3A11 HIS 6 HE1 0.00 0.02 -0.07 -0.04 7.75 7.66 2jz3A11 LEU 7 H 0.15 0.21 -0.19 -0.55 8.37 8.00 2jz3A11 LEU 7 HA 0.18 0.07 0.38 -0.75 4.35 4.22 2jz3A11 LEU 7 HB2 0.07 0.14 0.18 -0.04 1.64 1.99 2jz3A11 LEU 7 HB3 0.05 0.02 0.02 -0.04 1.64 1.69 2jz3A11 LEU 7 HG 0.06 0.01 0.04 -0.04 1.64 1.71 2jz3A11 LEU 7 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2jz3A11 LEU 7 HD23 0.06 -0.00 0.04 -0.04 0.89 0.94 2jz3A11 CYS 8 H 0.04 0.51 -0.16 -0.55 8.50 8.33 2jz3A11 CYS 8 HA 0.01 0.01 0.39 -0.75 4.58 4.24 2jz3A11 CYS 8 HB2 0.01 0.18 0.17 -0.04 2.97 3.29 2jz3A11 CYS 8 HB3 0.00 0.06 0.01 -0.04 2.97 3.00 2jz3A11 ARG 9 H -0.03 0.28 -0.51 -0.55 8.46 7.65 2jz3A11 ARG 9 HA -0.04 -0.01 0.40 -0.75 4.34 3.94 2jz3A11 ARG 9 HB2 -0.08 0.12 0.18 -0.04 1.90 2.08 2jz3A11 ARG 9 HB3 -0.20 0.15 0.10 -0.04 1.80 1.80 2jz3A11 ARG 9 HG2 -0.12 0.00 -0.03 -0.04 1.67 1.48 2jz3A11 ARG 9 HG3 -0.06 -0.05 0.10 -0.04 1.67 1.62 2jz3A11 ARG 9 HD2 -0.05 0.02 0.03 -0.04 3.22 3.18 2jz3A11 ARG 9 HD3 -0.07 -0.02 -0.00 -0.04 3.22 3.08 2jz3A11 LYS 10 H -0.03 0.41 -0.36 -0.55 8.42 7.88 2jz3A11 LYS 10 HA -0.02 0.02 0.38 -0.75 4.32 3.95 2jz3A11 LYS 10 HB2 0.04 0.17 0.25 -0.04 1.87 2.29 2jz3A11 LYS 10 HB3 0.03 -0.03 0.02 -0.04 1.79 1.78 2jz3A11 LYS 10 HG2 0.03 -0.01 0.04 -0.04 1.46 1.49 2jz3A11 LYS 10 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 2jz3A11 LYS 10 HD2 0.13 -0.03 -0.00 -0.04 1.69 1.74 2jz3A11 LYS 10 HD3 0.07 0.00 0.03 -0.04 1.68 1.75 2jz3A11 LYS 10 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2jz3A11 LYS 10 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2jz3A11 THR 11 H 0.01 0.28 -0.16 -0.55 8.28 7.87 2jz3A11 THR 11 HA 0.04 0.07 0.48 -0.75 4.39 4.22 2jz3A11 THR 11 HB 0.02 0.06 0.19 -0.04 4.32 4.54 2jz3A11 THR 11 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 2jz3A11 VAL 12 H 0.01 0.40 0.01 -0.55 8.24 8.11 2jz3A11 VAL 12 HA -0.00 -0.00 0.35 -0.75 4.13 3.72 2jz3A11 VAL 12 HB -0.02 -0.02 0.05 -0.04 2.12 2.08 2jz3A11 VAL 12 HG13 -0.02 0.02 0.05 -0.04 0.97 0.99 2jz3A11 VAL 12 HG23 -0.01 0.02 0.05 -0.04 0.95 0.96 2jz3A11 ASN 13 H 0.01 0.47 -0.37 -0.55 8.53 8.09 2jz3A11 ASN 13 HA 0.02 0.02 0.37 -0.75 4.76 4.41 2jz3A11 ASN 13 HB2 -0.01 0.22 0.20 -0.04 2.88 3.25 2jz3A11 ASN 13 HB3 -0.00 -0.07 -0.04 -0.04 2.79 2.64 2jz3A11 ASN 13 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.93 2jz3A11 ASN 13 HD22 -0.04 -0.08 -0.01 -0.04 7.74 7.57 2jz3A11 GLY 14 H 0.05 0.32 -0.34 -0.55 8.43 7.92 2jz3A11 GLY 14 HA2 -0.00 -0.08 0.33 -0.51 4.01 3.75 2jz3A11 GLY 14 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 2jz3A11 HIS 15 H 0.20 0.31 -0.92 -0.55 8.41 7.45 2jz3A11 HIS 15 HA -0.00 0.06 0.48 -0.75 4.63 4.42 2jz3A11 HIS 15 HB2 -0.01 0.26 0.11 -0.04 3.26 3.59 2jz3A11 HIS 15 HB3 -0.00 -0.08 0.07 -0.04 3.20 3.15 2jz3A11 HIS 15 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.90 2jz3A11 HIS 15 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.61