============================================================================= 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 16.189 13.913 14.684 -99.200 -91.000 HIS 15 0.900 21.206 20.462 -0.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A15 VAL 1 HA 0.02 -0.10 0.22 -0.75 4.13 3.52 2jz3A15 VAL 1 HB 0.01 0.00 0.04 -0.04 2.12 2.13 2jz3A15 VAL 1 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 2jz3A15 VAL 1 HG23 0.01 -0.04 -0.08 -0.04 0.95 0.80 2jz3A15 ALA 2 H 0.04 0.12 0.09 -0.55 8.40 8.10 2jz3A15 ALA 2 HA 0.01 0.17 0.86 -0.75 4.34 4.62 2jz3A15 ALA 2 HB3 0.10 0.00 0.03 -0.04 1.41 1.50 2jz3A15 THR 3 H 0.01 0.15 0.17 -0.55 8.28 8.06 2jz3A15 THR 3 HA 0.02 0.13 0.40 -0.75 4.39 4.19 2jz3A15 THR 3 HB 0.02 -0.09 0.14 -0.04 4.32 4.35 2jz3A15 THR 3 HG23 0.01 -0.00 0.10 -0.04 1.22 1.29 2jz3A15 LEU 4 H 0.02 0.21 0.20 -0.55 8.37 8.25 2jz3A15 LEU 4 HA 0.03 0.09 0.38 -0.75 4.35 4.09 2jz3A15 LEU 4 HB2 0.01 0.04 0.19 -0.04 1.64 1.84 2jz3A15 LEU 4 HB3 0.02 0.04 0.00 -0.04 1.64 1.65 2jz3A15 LEU 4 HG 0.01 0.05 0.08 -0.04 1.64 1.75 2jz3A15 LEU 4 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 2jz3A15 LEU 4 HD23 0.01 -0.01 0.15 -0.04 0.89 1.01 2jz3A15 GLN 5 H 0.04 -0.05 -0.85 -0.55 8.47 7.06 2jz3A15 GLN 5 HA 0.03 0.09 0.37 -0.75 4.36 4.10 2jz3A15 GLN 5 HB2 0.03 -0.04 0.05 -0.04 2.15 2.15 2jz3A15 GLN 5 HB3 0.05 0.01 -0.00 -0.04 2.02 2.04 2jz3A15 GLN 5 HG2 0.03 0.02 0.05 -0.04 2.40 2.45 2jz3A15 GLN 5 HG3 0.02 0.02 0.00 -0.04 2.39 2.39 2jz3A15 GLN 5 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.94 2jz3A15 GLN 5 HE22 0.07 0.03 -0.08 -0.04 7.69 7.67 2jz3A15 HIS 6 H 0.13 0.32 -0.12 -0.55 8.41 8.19 2jz3A15 HIS 6 HA 0.00 0.11 0.47 -0.75 4.63 4.46 2jz3A15 HIS 6 HB2 0.00 -0.06 0.10 -0.04 3.26 3.26 2jz3A15 HIS 6 HB3 0.00 0.03 0.01 -0.04 3.20 3.20 2jz3A15 HIS 6 HD2 0.00 0.01 -0.06 -0.04 6.97 6.87 2jz3A15 HIS 6 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2jz3A15 LEU 7 H 0.07 0.26 -0.18 -0.55 8.37 7.98 2jz3A15 LEU 7 HA -0.05 0.08 0.39 -0.75 4.35 4.01 2jz3A15 LEU 7 HB2 0.02 -0.02 0.13 -0.04 1.64 1.73 2jz3A15 LEU 7 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 2jz3A15 LEU 7 HG 0.02 0.02 0.01 -0.04 1.64 1.65 2jz3A15 LEU 7 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2jz3A15 LEU 7 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 2jz3A15 CYS 8 H 0.01 0.53 -0.11 -0.55 8.50 8.38 2jz3A15 CYS 8 HA -0.00 0.02 0.40 -0.75 4.58 4.24 2jz3A15 CYS 8 HB2 0.01 -0.04 0.07 -0.04 2.97 2.96 2jz3A15 CYS 8 HB3 0.01 0.04 0.17 -0.04 2.97 3.15 2jz3A15 ARG 9 H -0.02 0.30 -0.49 -0.55 8.46 7.70 2jz3A15 ARG 9 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 2jz3A15 ARG 9 HB2 0.01 0.22 0.21 -0.04 1.90 2.30 2jz3A15 ARG 9 HB3 -0.10 0.15 0.09 -0.04 1.80 1.90 2jz3A15 ARG 9 HG2 -0.02 -0.00 -0.03 -0.04 1.67 1.58 2jz3A15 ARG 9 HG3 -0.00 -0.05 0.11 -0.04 1.67 1.68 2jz3A15 ARG 9 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 2jz3A15 ARG 9 HD3 0.08 -0.01 0.01 -0.04 3.22 3.25 2jz3A15 LYS 10 H -0.08 0.40 -0.49 -0.55 8.42 7.69 2jz3A15 LYS 10 HA -0.07 0.01 0.39 -0.75 4.32 3.90 2jz3A15 LYS 10 HB2 -0.11 0.09 0.20 -0.04 1.87 2.01 2jz3A15 LYS 10 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 2jz3A15 LYS 10 HG2 -0.06 -0.03 0.01 -0.04 1.46 1.35 2jz3A15 LYS 10 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 2jz3A15 LYS 10 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.55 2jz3A15 LYS 10 HD3 -0.17 0.01 0.01 -0.04 1.68 1.49 2jz3A15 LYS 10 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.88 2jz3A15 LYS 10 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2jz3A15 THR 11 H -0.02 0.32 -0.21 -0.55 8.28 7.83 2jz3A15 THR 11 HA 0.01 0.03 0.37 -0.75 4.39 4.04 2jz3A15 THR 11 HB 0.01 0.22 0.22 -0.04 4.32 4.74 2jz3A15 THR 11 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.09 2jz3A15 VAL 12 H 0.02 0.26 -0.12 -0.55 8.24 7.85 2jz3A15 VAL 12 HA 0.09 0.02 0.40 -0.75 4.13 3.89 2jz3A15 VAL 12 HB 0.01 0.08 0.13 -0.04 2.12 2.30 2jz3A15 VAL 12 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 2jz3A15 VAL 12 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 2jz3A15 ASN 13 H 0.01 0.47 -0.19 -0.55 8.53 8.28 2jz3A15 ASN 13 HA 0.02 0.01 0.39 -0.75 4.76 4.42 2jz3A15 ASN 13 HB2 -0.02 0.12 0.14 -0.04 2.88 3.08 2jz3A15 ASN 13 HB3 -0.02 0.05 0.11 -0.04 2.79 2.89 2jz3A15 ASN 13 HD21 -0.01 0.07 -0.28 -0.04 7.03 6.77 2jz3A15 ASN 13 HD22 -0.00 -0.06 -0.03 -0.04 7.74 7.60 2jz3A15 GLY 14 H 0.00 0.51 -0.29 -0.55 8.43 8.11 2jz3A15 GLY 14 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.79 2jz3A15 GLY 14 HA3 -0.05 -0.04 0.31 -0.51 4.01 3.72 2jz3A15 HIS 15 H 0.10 0.33 -0.95 -0.55 8.41 7.34 2jz3A15 HIS 15 HA -0.01 0.07 0.48 -0.75 4.63 4.42 2jz3A15 HIS 15 HB2 -0.01 0.24 0.16 -0.04 3.26 3.62 2jz3A15 HIS 15 HB3 -0.01 -0.08 0.09 -0.04 3.20 3.16 2jz3A15 HIS 15 HD2 -0.01 0.06 -0.06 -0.04 6.97 6.92 2jz3A15 HIS 15 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66