============================================================================= 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 13.905 13.601 16.107 -99.200 -91.000 HIS 15 0.900 21.064 20.421 0.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A3 VAL 1 HA 0.01 -0.10 0.22 -0.75 4.13 3.51 2jz3A3 VAL 1 HB 0.00 -0.00 0.05 -0.04 2.12 2.13 2jz3A3 VAL 1 HG13 -0.00 -0.01 0.00 -0.04 0.97 0.92 2jz3A3 VAL 1 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.82 2jz3A3 ALA 2 H 0.02 0.11 0.10 -0.55 8.40 8.08 2jz3A3 ALA 2 HA -0.01 0.18 0.86 -0.75 4.34 4.61 2jz3A3 ALA 2 HB3 0.10 0.01 0.04 -0.04 1.41 1.51 2jz3A3 THR 3 H -0.12 0.14 0.18 -0.55 8.28 7.93 2jz3A3 THR 3 HA -0.03 0.15 0.44 -0.75 4.39 4.19 2jz3A3 THR 3 HB -0.09 -0.18 0.08 -0.04 4.32 4.08 2jz3A3 THR 3 HG23 -0.04 0.04 0.09 -0.04 1.22 1.27 2jz3A3 LEU 4 H -0.01 0.22 0.20 -0.55 8.37 8.23 2jz3A3 LEU 4 HA 0.01 0.07 0.37 -0.75 4.35 4.05 2jz3A3 LEU 4 HB2 -0.00 0.04 0.19 -0.04 1.64 1.83 2jz3A3 LEU 4 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 2jz3A3 LEU 4 HG 0.00 0.05 0.08 -0.04 1.64 1.73 2jz3A3 LEU 4 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2jz3A3 LEU 4 HD23 0.01 -0.01 0.15 -0.04 0.89 1.01 2jz3A3 GLN 5 H -0.02 -0.06 -0.91 -0.55 8.47 6.93 2jz3A3 GLN 5 HA 0.02 0.10 0.37 -0.75 4.36 4.09 2jz3A3 GLN 5 HB2 -0.08 -0.02 0.03 -0.04 2.15 2.04 2jz3A3 GLN 5 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 2jz3A3 GLN 5 HG2 -0.01 0.08 -0.00 -0.04 2.40 2.42 2jz3A3 GLN 5 HG3 -0.02 -0.14 -0.03 -0.04 2.39 2.16 2jz3A3 GLN 5 HE21 -0.11 0.04 0.00 -0.04 6.97 6.86 2jz3A3 GLN 5 HE22 -0.10 0.04 0.03 -0.04 7.69 7.61 2jz3A3 HIS 6 H 0.06 0.36 -0.10 -0.55 8.41 8.19 2jz3A3 HIS 6 HA -0.00 0.12 0.46 -0.75 4.63 4.45 2jz3A3 HIS 6 HB2 -0.00 0.05 0.13 -0.04 3.26 3.40 2jz3A3 HIS 6 HB3 -0.00 0.05 -0.05 -0.04 3.20 3.16 2jz3A3 HIS 6 HD2 -0.00 0.01 -0.14 -0.04 6.97 6.80 2jz3A3 HIS 6 HE1 -0.00 0.04 0.00 -0.04 7.75 7.75 2jz3A3 LEU 7 H 0.10 0.24 -0.13 -0.55 8.37 8.03 2jz3A3 LEU 7 HA 0.03 0.07 0.38 -0.75 4.35 4.07 2jz3A3 LEU 7 HB2 0.04 0.01 0.10 -0.04 1.64 1.75 2jz3A3 LEU 7 HB3 0.02 0.05 -0.01 -0.04 1.64 1.65 2jz3A3 LEU 7 HG 0.02 0.03 0.01 -0.04 1.64 1.65 2jz3A3 LEU 7 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2jz3A3 LEU 7 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2jz3A3 CYS 8 H 0.03 0.47 -0.16 -0.55 8.50 8.30 2jz3A3 CYS 8 HA 0.01 0.01 0.40 -0.75 4.58 4.24 2jz3A3 CYS 8 HB2 0.01 -0.04 0.07 -0.04 2.97 2.98 2jz3A3 CYS 8 HB3 0.02 0.08 0.18 -0.04 2.97 3.20 2jz3A3 ARG 9 H 0.04 0.30 -0.44 -0.55 8.46 7.81 2jz3A3 ARG 9 HA 0.02 0.02 0.46 -0.75 4.34 4.08 2jz3A3 ARG 9 HB2 0.05 0.19 0.20 -0.04 1.90 2.30 2jz3A3 ARG 9 HB3 0.02 0.06 0.10 -0.04 1.80 1.94 2jz3A3 ARG 9 HG2 0.01 -0.03 0.11 -0.04 1.67 1.72 2jz3A3 ARG 9 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 2jz3A3 ARG 9 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2jz3A3 ARG 9 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.08 2jz3A3 LYS 10 H 0.01 0.42 -0.27 -0.55 8.42 8.03 2jz3A3 LYS 10 HA -0.03 0.03 0.44 -0.75 4.32 4.01 2jz3A3 LYS 10 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 2jz3A3 LYS 10 HB3 -0.01 0.11 0.22 -0.04 1.79 2.08 2jz3A3 LYS 10 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.34 2jz3A3 LYS 10 HG3 -0.02 0.00 -0.21 -0.04 1.46 1.19 2jz3A3 LYS 10 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 2jz3A3 LYS 10 HD3 -0.03 0.01 0.12 -0.04 1.68 1.75 2jz3A3 LYS 10 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 2jz3A3 LYS 10 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2jz3A3 THR 11 H -0.01 0.43 -0.09 -0.55 8.28 8.06 2jz3A3 THR 11 HA -0.05 0.05 0.43 -0.75 4.39 4.07 2jz3A3 THR 11 HB -0.02 0.06 0.18 -0.04 4.32 4.50 2jz3A3 THR 11 HG23 -0.05 -0.00 -0.13 -0.04 1.22 0.99 2jz3A3 VAL 12 H -0.01 0.39 -0.07 -0.55 8.24 8.00 2jz3A3 VAL 12 HA -0.00 -0.01 0.35 -0.75 4.13 3.71 2jz3A3 VAL 12 HB 0.04 -0.03 0.04 -0.04 2.12 2.12 2jz3A3 VAL 12 HG13 0.01 0.04 0.09 -0.04 0.97 1.07 2jz3A3 VAL 12 HG23 0.01 0.02 0.09 -0.04 0.95 1.02 2jz3A3 ASN 13 H -0.00 0.35 -0.46 -0.55 8.53 7.87 2jz3A3 ASN 13 HA 0.02 0.00 0.37 -0.75 4.76 4.40 2jz3A3 ASN 13 HB2 -0.01 0.30 0.25 -0.04 2.88 3.38 2jz3A3 ASN 13 HB3 -0.01 -0.03 -0.03 -0.04 2.79 2.68 2jz3A3 ASN 13 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2jz3A3 ASN 13 HD22 -0.01 -0.07 -0.00 -0.04 7.74 7.62 2jz3A3 GLY 14 H -0.04 0.34 -0.31 -0.55 8.43 7.88 2jz3A3 GLY 14 HA2 -0.02 -0.08 0.32 -0.51 4.01 3.73 2jz3A3 GLY 14 HA3 -0.07 -0.02 0.31 -0.51 4.01 3.71 2jz3A3 HIS 15 H 0.02 0.30 -0.90 -0.55 8.41 7.29 2jz3A3 HIS 15 HA -0.00 0.01 0.30 -0.75 4.63 4.19 2jz3A3 HIS 15 HB2 -0.00 0.37 0.13 -0.04 3.26 3.73 2jz3A3 HIS 15 HB3 -0.00 -0.08 0.08 -0.04 3.20 3.16 2jz3A3 HIS 15 HD2 -0.00 0.03 -0.02 -0.04 6.97 6.93 2jz3A3 HIS 15 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65