============================================================================= 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 16.790 13.356 15.016 -99.200 -91.000 HIS 15 0.900 18.372 20.049 -1.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A19 VAL 1 HA -0.02 -0.10 0.24 -0.75 4.13 3.49 2jz3A19 VAL 1 HB -0.01 -0.01 0.05 -0.04 2.12 2.12 2jz3A19 VAL 1 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.92 2jz3A19 VAL 1 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2jz3A19 ALA 2 H -0.02 0.13 0.14 -0.55 8.40 8.10 2jz3A19 ALA 2 HA 0.01 0.17 0.88 -0.75 4.34 4.65 2jz3A19 ALA 2 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 2jz3A19 THR 3 H 0.03 0.10 0.15 -0.55 8.28 8.02 2jz3A19 THR 3 HA 0.02 0.17 0.39 -0.75 4.39 4.22 2jz3A19 THR 3 HB 0.02 -0.25 0.15 -0.04 4.32 4.21 2jz3A19 THR 3 HG23 0.01 0.05 0.11 -0.04 1.22 1.35 2jz3A19 LEU 4 H 0.02 0.20 0.18 -0.55 8.37 8.23 2jz3A19 LEU 4 HA 0.03 0.16 0.58 -0.75 4.35 4.36 2jz3A19 LEU 4 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 2jz3A19 LEU 4 HB3 0.01 0.03 0.08 -0.04 1.64 1.72 2jz3A19 LEU 4 HG 0.01 0.04 0.04 -0.04 1.64 1.69 2jz3A19 LEU 4 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2jz3A19 LEU 4 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2jz3A19 GLN 5 H 0.03 0.04 -0.24 -0.55 8.47 7.76 2jz3A19 GLN 5 HA 0.01 0.11 0.34 -0.75 4.36 4.07 2jz3A19 GLN 5 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2jz3A19 GLN 5 HB3 0.03 -0.05 0.04 -0.04 2.02 1.99 2jz3A19 GLN 5 HG2 -0.02 0.03 -0.07 -0.04 2.40 2.29 2jz3A19 GLN 5 HG3 -0.01 0.04 0.00 -0.04 2.39 2.38 2jz3A19 GLN 5 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 2jz3A19 GLN 5 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 2jz3A19 HIS 6 H 0.12 0.11 -0.38 -0.55 8.41 7.72 2jz3A19 HIS 6 HA 0.00 0.13 0.46 -0.75 4.63 4.46 2jz3A19 HIS 6 HB2 0.00 -0.05 0.04 -0.04 3.26 3.21 2jz3A19 HIS 6 HB3 0.00 0.05 0.02 -0.04 3.20 3.23 2jz3A19 HIS 6 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.91 2jz3A19 HIS 6 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 2jz3A19 LEU 7 H 0.11 0.16 -0.13 -0.55 8.37 7.96 2jz3A19 LEU 7 HA 0.08 0.08 0.44 -0.75 4.35 4.19 2jz3A19 LEU 7 HB2 0.04 0.04 0.18 -0.04 1.64 1.86 2jz3A19 LEU 7 HB3 0.03 0.03 -0.00 -0.04 1.64 1.66 2jz3A19 LEU 7 HG 0.00 0.03 0.03 -0.04 1.64 1.66 2jz3A19 LEU 7 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2jz3A19 LEU 7 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2jz3A19 CYS 8 H 0.04 0.73 -0.03 -0.55 8.50 8.69 2jz3A19 CYS 8 HA 0.02 0.00 0.36 -0.75 4.58 4.21 2jz3A19 CYS 8 HB2 0.00 -0.05 0.04 -0.04 2.97 2.92 2jz3A19 CYS 8 HB3 0.02 0.04 0.13 -0.04 2.97 3.11 2jz3A19 ARG 9 H 0.03 0.27 -0.57 -0.55 8.46 7.63 2jz3A19 ARG 9 HA -0.01 0.01 0.39 -0.75 4.34 3.98 2jz3A19 ARG 9 HB2 -0.01 0.19 0.18 -0.04 1.90 2.22 2jz3A19 ARG 9 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 2jz3A19 ARG 9 HG2 -0.03 -0.07 0.04 -0.04 1.67 1.57 2jz3A19 ARG 9 HG3 -0.02 0.09 0.13 -0.04 1.67 1.83 2jz3A19 ARG 9 HD2 -0.11 0.04 -0.00 -0.04 3.22 3.10 2jz3A19 ARG 9 HD3 -0.11 -0.05 0.01 -0.04 3.22 3.03 2jz3A19 LYS 10 H 0.06 0.36 -0.15 -0.55 8.42 8.14 2jz3A19 LYS 10 HA 0.04 0.01 0.35 -0.75 4.32 3.96 2jz3A19 LYS 10 HB2 0.08 -0.01 0.13 -0.04 1.87 2.03 2jz3A19 LYS 10 HB3 0.06 0.16 0.20 -0.04 1.79 2.17 2jz3A19 LYS 10 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 2jz3A19 LYS 10 HG3 0.03 0.03 -0.30 -0.04 1.46 1.19 2jz3A19 LYS 10 HD2 0.03 -0.02 0.14 -0.04 1.69 1.80 2jz3A19 LYS 10 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 2jz3A19 LYS 10 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2jz3A19 LYS 10 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 2jz3A19 THR 11 H 0.03 0.35 -0.32 -0.55 8.28 7.80 2jz3A19 THR 11 HA 0.05 0.07 0.30 -0.75 4.39 4.06 2jz3A19 THR 11 HB 0.02 0.09 0.12 -0.04 4.32 4.52 2jz3A19 THR 11 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.13 2jz3A19 VAL 12 H 0.01 0.46 -0.08 -0.55 8.24 8.08 2jz3A19 VAL 12 HA -0.05 -0.03 0.33 -0.75 4.13 3.62 2jz3A19 VAL 12 HB -0.01 0.11 0.19 -0.04 2.12 2.36 2jz3A19 VAL 12 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.81 2jz3A19 VAL 12 HG23 -0.05 0.02 0.05 -0.04 0.95 0.93 2jz3A19 ASN 13 H 0.02 0.55 -0.32 -0.55 8.53 8.23 2jz3A19 ASN 13 HA 0.02 -0.03 0.43 -0.75 4.76 4.42 2jz3A19 ASN 13 HB2 0.01 -0.08 0.07 -0.04 2.88 2.84 2jz3A19 ASN 13 HB3 0.02 0.14 0.15 -0.04 2.79 3.06 2jz3A19 ASN 13 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 2jz3A19 ASN 13 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 2jz3A19 GLY 14 H 0.04 0.47 -0.27 -0.55 8.43 8.13 2jz3A19 GLY 14 HA2 0.04 0.14 0.86 -0.51 4.01 4.53 2jz3A19 GLY 14 HA3 0.03 -0.09 0.37 -0.51 4.01 3.81 2jz3A19 HIS 15 H 0.13 0.22 -0.46 -0.55 8.41 7.76 2jz3A19 HIS 15 HA 0.00 0.07 0.21 -0.75 4.63 4.16 2jz3A19 HIS 15 HB2 0.00 0.16 0.09 -0.04 3.26 3.47 2jz3A19 HIS 15 HB3 0.00 -0.03 0.06 -0.04 3.20 3.18 2jz3A19 HIS 15 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 2jz3A19 HIS 15 HE1 0.00 -0.04 -0.00 -0.04 7.75 7.67