============================================================================= 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 14.422 13.230 15.447 -99.200 -91.000 HIS 15 0.900 19.055 18.946 -1.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A10 VAL 1 HA 0.00 -0.10 0.24 -0.75 4.13 3.52 2jz3A10 VAL 1 HB 0.00 -0.01 0.05 -0.04 2.12 2.13 2jz3A10 VAL 1 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2jz3A10 VAL 1 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 2jz3A10 ALA 2 H 0.02 0.12 0.14 -0.55 8.40 8.14 2jz3A10 ALA 2 HA 0.07 0.17 0.87 -0.75 4.34 4.70 2jz3A10 ALA 2 HB3 0.17 0.01 0.04 -0.04 1.41 1.59 2jz3A10 THR 3 H 0.05 0.09 0.14 -0.55 8.28 8.03 2jz3A10 THR 3 HA 0.02 0.18 0.42 -0.75 4.39 4.26 2jz3A10 THR 3 HB 0.01 0.13 0.16 -0.04 4.32 4.59 2jz3A10 THR 3 HG23 0.00 -0.03 0.02 -0.04 1.22 1.18 2jz3A10 LEU 4 H 0.02 0.20 0.18 -0.55 8.37 8.22 2jz3A10 LEU 4 HA 0.03 0.17 0.58 -0.75 4.35 4.37 2jz3A10 LEU 4 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 2jz3A10 LEU 4 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2jz3A10 LEU 4 HG 0.02 0.05 0.07 -0.04 1.64 1.74 2jz3A10 LEU 4 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2jz3A10 LEU 4 HD23 0.02 -0.02 0.08 -0.04 0.89 0.92 2jz3A10 GLN 5 H 0.01 0.05 -0.20 -0.55 8.47 7.79 2jz3A10 GLN 5 HA -0.01 0.10 0.36 -0.75 4.36 4.05 2jz3A10 GLN 5 HB2 -0.03 0.04 0.09 -0.04 2.15 2.21 2jz3A10 GLN 5 HB3 -0.05 -0.06 0.05 -0.04 2.02 1.92 2jz3A10 GLN 5 HG2 -0.09 0.01 -0.15 -0.04 2.40 2.13 2jz3A10 GLN 5 HG3 -0.06 0.04 -0.00 -0.04 2.39 2.32 2jz3A10 GLN 5 HE21 -0.31 0.01 -0.21 -0.04 6.97 6.41 2jz3A10 GLN 5 HE22 -0.38 0.03 -0.08 -0.04 7.69 7.22 2jz3A10 HIS 6 H 0.08 0.13 -0.45 -0.55 8.41 7.63 2jz3A10 HIS 6 HA 0.00 0.11 0.41 -0.75 4.63 4.39 2jz3A10 HIS 6 HB2 0.00 0.02 0.03 -0.04 3.26 3.27 2jz3A10 HIS 6 HB3 0.00 0.07 -0.06 -0.04 3.20 3.16 2jz3A10 HIS 6 HD2 0.00 -0.01 0.05 -0.04 6.97 6.97 2jz3A10 HIS 6 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 2jz3A10 LEU 7 H 0.10 0.17 -0.15 -0.55 8.37 7.94 2jz3A10 LEU 7 HA 0.05 0.08 0.44 -0.75 4.35 4.17 2jz3A10 LEU 7 HB2 0.04 0.02 0.18 -0.04 1.64 1.84 2jz3A10 LEU 7 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 2jz3A10 LEU 7 HG 0.02 0.01 0.04 -0.04 1.64 1.67 2jz3A10 LEU 7 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2jz3A10 LEU 7 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 2jz3A10 CYS 8 H 0.04 0.55 -0.15 -0.55 8.50 8.39 2jz3A10 CYS 8 HA 0.02 0.02 0.38 -0.75 4.58 4.24 2jz3A10 CYS 8 HB2 0.00 -0.03 0.06 -0.04 2.97 2.97 2jz3A10 CYS 8 HB3 0.01 0.15 0.12 -0.04 2.97 3.21 2jz3A10 ARG 9 H 0.03 0.33 -0.43 -0.55 8.46 7.84 2jz3A10 ARG 9 HA 0.01 0.04 0.47 -0.75 4.34 4.11 2jz3A10 ARG 9 HB2 0.01 -0.00 0.11 -0.04 1.90 1.97 2jz3A10 ARG 9 HB3 0.06 0.17 0.16 -0.04 1.80 2.14 2jz3A10 ARG 9 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 2jz3A10 ARG 9 HG3 0.04 0.01 -0.27 -0.04 1.67 1.41 2jz3A10 ARG 9 HD2 0.02 -0.05 0.11 -0.04 3.22 3.26 2jz3A10 ARG 9 HD3 0.01 -0.01 0.06 -0.04 3.22 3.24 2jz3A10 LYS 10 H 0.05 0.32 -0.20 -0.55 8.42 8.03 2jz3A10 LYS 10 HA 0.04 0.03 0.41 -0.75 4.32 4.05 2jz3A10 LYS 10 HB2 0.05 0.09 0.20 -0.04 1.87 2.16 2jz3A10 LYS 10 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 2jz3A10 LYS 10 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 2jz3A10 LYS 10 HG3 0.02 -0.01 0.04 -0.04 1.46 1.48 2jz3A10 LYS 10 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 2jz3A10 LYS 10 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2jz3A10 LYS 10 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2jz3A10 LYS 10 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2jz3A10 THR 11 H 0.04 0.44 -0.23 -0.55 8.28 7.98 2jz3A10 THR 11 HA 0.06 0.02 0.35 -0.75 4.39 4.07 2jz3A10 THR 11 HB 0.04 0.05 0.10 -0.04 4.32 4.47 2jz3A10 THR 11 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.23 2jz3A10 VAL 12 H 0.03 0.32 -0.16 -0.55 8.24 7.89 2jz3A10 VAL 12 HA 0.04 0.01 0.39 -0.75 4.13 3.82 2jz3A10 VAL 12 HB 0.01 0.09 0.13 -0.04 2.12 2.31 2jz3A10 VAL 12 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.89 2jz3A10 VAL 12 HG23 -0.02 0.05 0.09 -0.04 0.95 1.03 2jz3A10 ASN 13 H 0.04 0.38 -0.29 -0.55 8.53 8.12 2jz3A10 ASN 13 HA 0.03 -0.00 0.37 -0.75 4.76 4.41 2jz3A10 ASN 13 HB2 0.03 -0.02 0.12 -0.04 2.88 2.97 2jz3A10 ASN 13 HB3 0.03 0.12 0.19 -0.04 2.79 3.08 2jz3A10 ASN 13 HD21 0.02 -0.02 0.04 -0.04 7.03 7.03 2jz3A10 ASN 13 HD22 0.02 -0.05 0.00 -0.04 7.74 7.67 2jz3A10 GLY 14 H 0.05 0.43 -0.27 -0.55 8.43 8.09 2jz3A10 GLY 14 HA2 0.02 0.06 0.64 -0.51 4.01 4.22 2jz3A10 GLY 14 HA3 0.02 -0.07 0.30 -0.51 4.01 3.74 2jz3A10 HIS 15 H 0.13 0.27 -0.37 -0.55 8.41 7.89 2jz3A10 HIS 15 HA 0.00 0.03 0.33 -0.75 4.63 4.24 2jz3A10 HIS 15 HB2 0.00 0.23 0.05 -0.04 3.26 3.51 2jz3A10 HIS 15 HB3 0.00 0.02 0.14 -0.04 3.20 3.32 2jz3A10 HIS 15 HD2 0.00 0.00 0.03 -0.04 6.97 6.96 2jz3A10 HIS 15 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66