============================================================================= 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 15.104 13.326 15.488 -99.200 -91.000 HIS 15 0.900 21.268 17.762 -0.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A17 VAL 1 HA 0.00 -0.11 0.23 -0.75 4.13 3.50 2jz3A17 VAL 1 HB -0.00 -0.00 0.05 -0.04 2.12 2.12 2jz3A17 VAL 1 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.91 2jz3A17 VAL 1 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 2jz3A17 ALA 2 H 0.00 0.11 0.11 -0.55 8.40 8.08 2jz3A17 ALA 2 HA -0.07 0.20 0.86 -0.75 4.34 4.58 2jz3A17 ALA 2 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 2jz3A17 THR 3 H -0.05 0.15 0.18 -0.55 8.28 8.01 2jz3A17 THR 3 HA 0.00 0.18 0.58 -0.75 4.39 4.40 2jz3A17 THR 3 HB 0.01 -0.14 0.11 -0.04 4.32 4.26 2jz3A17 THR 3 HG23 0.00 0.04 0.08 -0.04 1.22 1.30 2jz3A17 LEU 4 H 0.02 0.24 0.19 -0.55 8.37 8.27 2jz3A17 LEU 4 HA 0.03 0.06 0.34 -0.75 4.35 4.02 2jz3A17 LEU 4 HB2 0.01 0.04 0.19 -0.04 1.64 1.84 2jz3A17 LEU 4 HB3 0.02 0.04 -0.01 -0.04 1.64 1.64 2jz3A17 LEU 4 HG 0.01 0.04 0.08 -0.04 1.64 1.74 2jz3A17 LEU 4 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 2jz3A17 LEU 4 HD23 0.02 -0.01 0.13 -0.04 0.89 0.99 2jz3A17 GLN 5 H 0.04 -0.07 -1.00 -0.55 8.47 6.88 2jz3A17 GLN 5 HA 0.04 0.08 0.38 -0.75 4.36 4.10 2jz3A17 GLN 5 HB2 0.03 0.01 0.04 -0.04 2.15 2.19 2jz3A17 GLN 5 HB3 0.05 -0.04 0.05 -0.04 2.02 2.03 2jz3A17 GLN 5 HG2 0.07 0.02 -0.08 -0.04 2.40 2.36 2jz3A17 GLN 5 HG3 0.04 0.02 0.00 -0.04 2.39 2.42 2jz3A17 GLN 5 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2jz3A17 GLN 5 HE22 0.04 0.02 -0.01 -0.04 7.69 7.69 2jz3A17 HIS 6 H 0.15 0.58 -0.03 -0.55 8.41 8.57 2jz3A17 HIS 6 HA 0.00 0.12 0.50 -0.75 4.63 4.50 2jz3A17 HIS 6 HB2 0.00 -0.03 0.17 -0.04 3.26 3.37 2jz3A17 HIS 6 HB3 0.00 0.02 -0.02 -0.04 3.20 3.16 2jz3A17 HIS 6 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.89 2jz3A17 HIS 6 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 2jz3A17 LEU 7 H 0.10 0.19 -0.12 -0.55 8.37 8.00 2jz3A17 LEU 7 HA 0.01 0.09 0.44 -0.75 4.35 4.14 2jz3A17 LEU 7 HB2 0.04 -0.01 0.08 -0.04 1.64 1.71 2jz3A17 LEU 7 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 2jz3A17 LEU 7 HG 0.02 0.02 0.02 -0.04 1.64 1.67 2jz3A17 LEU 7 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.83 2jz3A17 LEU 7 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2jz3A17 CYS 8 H 0.03 0.46 -0.19 -0.55 8.50 8.25 2jz3A17 CYS 8 HA 0.01 0.01 0.39 -0.75 4.58 4.23 2jz3A17 CYS 8 HB2 0.01 -0.05 0.08 -0.04 2.97 2.97 2jz3A17 CYS 8 HB3 0.02 0.24 0.20 -0.04 2.97 3.39 2jz3A17 ARG 9 H -0.00 0.29 -0.51 -0.55 8.46 7.68 2jz3A17 ARG 9 HA -0.01 0.03 0.44 -0.75 4.34 4.05 2jz3A17 ARG 9 HB2 -0.02 0.05 0.14 -0.04 1.90 2.03 2jz3A17 ARG 9 HB3 -0.08 0.17 0.12 -0.04 1.80 1.97 2jz3A17 ARG 9 HG2 -0.06 -0.01 0.00 -0.04 1.67 1.57 2jz3A17 ARG 9 HG3 -0.04 -0.02 -0.08 -0.04 1.67 1.49 2jz3A17 ARG 9 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 2jz3A17 ARG 9 HD3 -0.01 -0.02 0.08 -0.04 3.22 3.23 2jz3A17 LYS 10 H -0.03 0.30 -0.34 -0.55 8.42 7.80 2jz3A17 LYS 10 HA -0.03 0.04 0.43 -0.75 4.32 4.00 2jz3A17 LYS 10 HB2 -0.04 0.04 0.19 -0.04 1.87 2.02 2jz3A17 LYS 10 HB3 -0.01 0.05 0.09 -0.04 1.79 1.88 2jz3A17 LYS 10 HG2 -0.03 -0.01 0.08 -0.04 1.46 1.45 2jz3A17 LYS 10 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 2jz3A17 LYS 10 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2jz3A17 LYS 10 HD3 -0.01 0.02 -0.18 -0.04 1.68 1.47 2jz3A17 LYS 10 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2jz3A17 LYS 10 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2jz3A17 THR 11 H 0.01 0.35 -0.20 -0.55 8.28 7.90 2jz3A17 THR 11 HA 0.07 0.02 0.37 -0.75 4.39 4.10 2jz3A17 THR 11 HB 0.03 0.12 0.17 -0.04 4.32 4.60 2jz3A17 THR 11 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.19 2jz3A17 VAL 12 H 0.03 0.28 -0.15 -0.55 8.24 7.84 2jz3A17 VAL 12 HA 0.05 -0.00 0.37 -0.75 4.13 3.80 2jz3A17 VAL 12 HB 0.01 0.09 0.10 -0.04 2.12 2.27 2jz3A17 VAL 12 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.91 2jz3A17 VAL 12 HG23 0.01 -0.02 0.07 -0.04 0.95 0.97 2jz3A17 ASN 13 H 0.00 0.30 -0.34 -0.55 8.53 7.95 2jz3A17 ASN 13 HA -0.00 0.01 0.39 -0.75 4.76 4.40 2jz3A17 ASN 13 HB2 -0.02 0.19 0.19 -0.04 2.88 3.20 2jz3A17 ASN 13 HB3 -0.03 0.01 0.04 -0.04 2.79 2.76 2jz3A17 ASN 13 HD21 -0.03 -0.00 -0.04 -0.04 7.03 6.91 2jz3A17 ASN 13 HD22 -0.02 -0.06 -0.01 -0.04 7.74 7.62 2jz3A17 GLY 14 H -0.01 0.51 -0.18 -0.55 8.43 8.20 2jz3A17 GLY 14 HA2 -0.10 -0.05 0.42 -0.51 4.01 3.78 2jz3A17 GLY 14 HA3 -0.13 -0.06 0.31 -0.51 4.01 3.61 2jz3A17 HIS 15 H 0.06 0.41 -0.29 -0.55 8.41 8.04 2jz3A17 HIS 15 HA -0.00 0.13 0.59 -0.75 4.63 4.59 2jz3A17 HIS 15 HB2 -0.00 0.10 0.08 -0.04 3.26 3.39 2jz3A17 HIS 15 HB3 -0.00 -0.06 0.06 -0.04 3.20 3.15 2jz3A17 HIS 15 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 2jz3A17 HIS 15 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.62