============================================================================= 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 14.147 12.470 16.189 -99.200 -91.000 HIS 15 0.900 20.320 22.216 2.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A9 VAL 1 HA -0.00 -0.10 0.24 -0.75 4.13 3.51 2jz3A9 VAL 1 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 2jz3A9 VAL 1 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 2jz3A9 VAL 1 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.88 2jz3A9 ALA 2 H 0.00 0.10 0.13 -0.55 8.40 8.09 2jz3A9 ALA 2 HA -0.06 0.15 0.82 -0.75 4.34 4.50 2jz3A9 ALA 2 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 2jz3A9 THR 3 H -0.02 0.07 0.14 -0.55 8.28 7.92 2jz3A9 THR 3 HA 0.00 0.24 0.56 -0.75 4.39 4.44 2jz3A9 THR 3 HB 0.00 0.01 0.22 -0.04 4.32 4.52 2jz3A9 THR 3 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 2jz3A9 LEU 4 H 0.01 0.21 0.18 -0.55 8.37 8.23 2jz3A9 LEU 4 HA 0.03 0.16 0.56 -0.75 4.35 4.34 2jz3A9 LEU 4 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 2jz3A9 LEU 4 HB3 0.01 0.04 0.00 -0.04 1.64 1.66 2jz3A9 LEU 4 HG 0.01 0.05 0.04 -0.04 1.64 1.71 2jz3A9 LEU 4 HD13 0.01 0.02 0.01 -0.04 0.93 0.92 2jz3A9 LEU 4 HD23 0.01 -0.02 0.09 -0.04 0.89 0.93 2jz3A9 GLN 5 H 0.03 0.04 -0.21 -0.55 8.47 7.79 2jz3A9 GLN 5 HA 0.04 0.11 0.37 -0.75 4.36 4.12 2jz3A9 GLN 5 HB2 0.02 0.01 0.10 -0.04 2.15 2.25 2jz3A9 GLN 5 HB3 0.04 -0.04 0.03 -0.04 2.02 2.02 2jz3A9 GLN 5 HG2 0.06 0.02 -0.01 -0.04 2.40 2.43 2jz3A9 GLN 5 HG3 0.03 0.03 0.03 -0.04 2.39 2.44 2jz3A9 GLN 5 HE21 0.13 -0.02 -0.28 -0.04 6.97 6.76 2jz3A9 GLN 5 HE22 0.02 0.05 -0.06 -0.04 7.69 7.66 2jz3A9 HIS 6 H 0.13 0.11 -0.38 -0.55 8.41 7.72 2jz3A9 HIS 6 HA 0.00 0.13 0.47 -0.75 4.63 4.48 2jz3A9 HIS 6 HB2 0.00 -0.07 0.07 -0.04 3.26 3.22 2jz3A9 HIS 6 HB3 -0.00 0.07 -0.03 -0.04 3.20 3.20 2jz3A9 HIS 6 HD2 0.00 0.03 -0.03 -0.04 6.97 6.92 2jz3A9 HIS 6 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2jz3A9 LEU 7 H 0.09 0.18 -0.12 -0.55 8.37 7.98 2jz3A9 LEU 7 HA -0.01 0.08 0.42 -0.75 4.35 4.08 2jz3A9 LEU 7 HB2 0.03 0.02 0.16 -0.04 1.64 1.80 2jz3A9 LEU 7 HB3 0.01 0.03 -0.03 -0.04 1.64 1.61 2jz3A9 LEU 7 HG 0.01 0.00 0.04 -0.04 1.64 1.65 2jz3A9 LEU 7 HD13 0.04 0.02 0.01 -0.04 0.93 0.95 2jz3A9 LEU 7 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2jz3A9 CYS 8 H 0.02 0.48 -0.31 -0.55 8.50 8.14 2jz3A9 CYS 8 HA 0.00 0.02 0.37 -0.75 4.58 4.22 2jz3A9 CYS 8 HB2 0.01 -0.04 0.06 -0.04 2.97 2.96 2jz3A9 CYS 8 HB3 0.02 0.27 0.15 -0.04 2.97 3.37 2jz3A9 ARG 9 H -0.01 0.31 -0.37 -0.55 8.46 7.84 2jz3A9 ARG 9 HA -0.01 0.03 0.47 -0.75 4.34 4.08 2jz3A9 ARG 9 HB2 -0.05 0.17 0.16 -0.04 1.90 2.14 2jz3A9 ARG 9 HB3 -0.05 -0.01 -0.01 -0.04 1.80 1.69 2jz3A9 ARG 9 HG2 0.00 -0.03 0.03 -0.04 1.67 1.64 2jz3A9 ARG 9 HG3 0.01 0.06 0.05 -0.04 1.67 1.75 2jz3A9 ARG 9 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 2jz3A9 ARG 9 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2jz3A9 LYS 10 H -0.05 0.27 -0.31 -0.55 8.42 7.78 2jz3A9 LYS 10 HA -0.05 0.02 0.34 -0.75 4.32 3.87 2jz3A9 LYS 10 HB2 -0.05 0.01 0.22 -0.04 1.87 2.00 2jz3A9 LYS 10 HB3 -0.03 0.05 0.05 -0.04 1.79 1.82 2jz3A9 LYS 10 HG2 -0.06 -0.02 0.05 -0.04 1.46 1.39 2jz3A9 LYS 10 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.35 2jz3A9 LYS 10 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2jz3A9 LYS 10 HD3 -0.03 0.05 -0.14 -0.04 1.68 1.52 2jz3A9 LYS 10 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 2jz3A9 LYS 10 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.90 2jz3A9 THR 11 H -0.02 0.34 -0.29 -0.55 8.28 7.76 2jz3A9 THR 11 HA -0.05 0.11 0.29 -0.75 4.39 3.98 2jz3A9 THR 11 HB -0.03 0.01 0.01 -0.04 4.32 4.28 2jz3A9 THR 11 HG23 -0.07 -0.01 -0.02 -0.04 1.22 1.08 2jz3A9 VAL 12 H 0.00 0.27 -0.12 -0.55 8.24 7.85 2jz3A9 VAL 12 HA 0.12 0.02 0.37 -0.75 4.13 3.88 2jz3A9 VAL 12 HB 0.02 0.01 0.18 -0.04 2.12 2.29 2jz3A9 VAL 12 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2jz3A9 VAL 12 HG23 0.03 -0.02 0.04 -0.04 0.95 0.95 2jz3A9 ASN 13 H 0.01 0.81 -0.05 -0.55 8.53 8.75 2jz3A9 ASN 13 HA 0.02 -0.00 0.48 -0.75 4.76 4.50 2jz3A9 ASN 13 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 2jz3A9 ASN 13 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.71 2jz3A9 ASN 13 HD21 -0.00 0.05 -0.11 -0.04 7.03 6.93 2jz3A9 ASN 13 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.64 2jz3A9 GLY 14 H 0.00 0.53 -0.26 -0.55 8.43 8.15 2jz3A9 GLY 14 HA2 0.02 0.09 0.75 -0.51 4.01 4.35 2jz3A9 GLY 14 HA3 -0.01 -0.07 0.41 -0.51 4.01 3.83 2jz3A9 HIS 15 H 0.12 0.21 -0.72 -0.55 8.41 7.47 2jz3A9 HIS 15 HA -0.01 0.11 0.24 -0.75 4.63 4.22 2jz3A9 HIS 15 HB2 -0.01 0.24 0.08 -0.04 3.26 3.54 2jz3A9 HIS 15 HB3 -0.01 -0.07 0.05 -0.04 3.20 3.14 2jz3A9 HIS 15 HD2 -0.00 -0.03 0.03 -0.04 6.97 6.93 2jz3A9 HIS 15 HE1 -0.00 -0.05 -0.00 -0.04 7.75 7.65