============================================================================= 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 15.105 12.420 16.080 -99.200 -91.000 HIS 15 0.900 23.478 15.020 3.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A20 VAL 1 HA 0.02 -0.10 0.24 -0.75 4.13 3.53 2jz3A20 VAL 1 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 2jz3A20 VAL 1 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.90 2jz3A20 VAL 1 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 2jz3A20 ALA 2 H 0.03 0.12 0.14 -0.55 8.40 8.14 2jz3A20 ALA 2 HA -0.02 0.17 0.87 -0.75 4.34 4.60 2jz3A20 ALA 2 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 2jz3A20 THR 3 H -0.01 0.10 0.14 -0.55 8.28 7.96 2jz3A20 THR 3 HA 0.01 0.19 0.43 -0.75 4.39 4.26 2jz3A20 THR 3 HB 0.01 -0.21 0.17 -0.04 4.32 4.24 2jz3A20 THR 3 HG23 0.00 0.06 0.13 -0.04 1.22 1.37 2jz3A20 LEU 4 H 0.02 0.20 0.18 -0.55 8.37 8.22 2jz3A20 LEU 4 HA 0.03 0.16 0.58 -0.75 4.35 4.37 2jz3A20 LEU 4 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 2jz3A20 LEU 4 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 2jz3A20 LEU 4 HG 0.01 0.05 0.09 -0.04 1.64 1.75 2jz3A20 LEU 4 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 2jz3A20 LEU 4 HD23 0.02 -0.02 0.06 -0.04 0.89 0.90 2jz3A20 GLN 5 H 0.03 0.06 -0.20 -0.55 8.47 7.81 2jz3A20 GLN 5 HA 0.03 0.10 0.36 -0.75 4.36 4.10 2jz3A20 GLN 5 HB2 0.03 0.09 -0.02 -0.04 2.15 2.21 2jz3A20 GLN 5 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2jz3A20 GLN 5 HG2 0.00 -0.00 0.06 -0.04 2.40 2.42 2jz3A20 GLN 5 HG3 0.03 -0.23 -0.08 -0.04 2.39 2.07 2jz3A20 GLN 5 HE21 -0.11 0.10 -0.01 -0.04 6.97 6.91 2jz3A20 GLN 5 HE22 -0.07 -0.14 0.02 -0.04 7.69 7.46 2jz3A20 HIS 6 H 0.12 0.14 -0.46 -0.55 8.41 7.66 2jz3A20 HIS 6 HA -0.00 0.12 0.44 -0.75 4.63 4.43 2jz3A20 HIS 6 HB2 -0.00 -0.06 0.03 -0.04 3.26 3.19 2jz3A20 HIS 6 HB3 -0.01 0.07 -0.04 -0.04 3.20 3.19 2jz3A20 HIS 6 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 2jz3A20 HIS 6 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2jz3A20 LEU 7 H 0.07 0.15 -0.17 -0.55 8.37 7.87 2jz3A20 LEU 7 HA -0.05 0.08 0.45 -0.75 4.35 4.08 2jz3A20 LEU 7 HB2 0.02 0.03 0.20 -0.04 1.64 1.84 2jz3A20 LEU 7 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 2jz3A20 LEU 7 HG 0.03 -0.02 0.06 -0.04 1.64 1.67 2jz3A20 LEU 7 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2jz3A20 LEU 7 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2jz3A20 CYS 8 H 0.02 0.66 -0.04 -0.55 8.50 8.60 2jz3A20 CYS 8 HA 0.01 0.02 0.38 -0.75 4.58 4.23 2jz3A20 CYS 8 HB2 0.01 -0.01 0.06 -0.04 2.97 2.99 2jz3A20 CYS 8 HB3 0.02 0.07 0.11 -0.04 2.97 3.13 2jz3A20 ARG 9 H 0.02 0.28 -0.53 -0.55 8.46 7.68 2jz3A20 ARG 9 HA 0.01 0.04 0.45 -0.75 4.34 4.09 2jz3A20 ARG 9 HB2 0.04 0.01 0.11 -0.04 1.90 2.03 2jz3A20 ARG 9 HB3 0.03 0.14 0.16 -0.04 1.80 2.08 2jz3A20 ARG 9 HG2 -0.00 0.01 -0.18 -0.04 1.67 1.46 2jz3A20 ARG 9 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2jz3A20 ARG 9 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 2jz3A20 ARG 9 HD3 0.07 -0.00 0.00 -0.04 3.22 3.25 2jz3A20 LYS 10 H -0.05 0.34 -0.22 -0.55 8.42 7.94 2jz3A20 LYS 10 HA -0.06 0.05 0.44 -0.75 4.32 3.99 2jz3A20 LYS 10 HB2 -0.09 0.12 0.27 -0.04 1.87 2.14 2jz3A20 LYS 10 HB3 -0.10 -0.03 0.02 -0.04 1.79 1.64 2jz3A20 LYS 10 HG2 -0.17 -0.01 0.04 -0.04 1.46 1.28 2jz3A20 LYS 10 HG3 -0.21 -0.02 0.02 -0.04 1.46 1.21 2jz3A20 LYS 10 HD2 -0.16 -0.02 -0.00 -0.04 1.69 1.47 2jz3A20 LYS 10 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.52 2jz3A20 LYS 10 HE2 -0.08 -0.02 0.08 -0.04 2.99 2.93 2jz3A20 LYS 10 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.86 2jz3A20 THR 11 H -0.03 0.50 -0.08 -0.55 8.28 8.11 2jz3A20 THR 11 HA -0.07 -0.03 0.42 -0.75 4.39 3.96 2jz3A20 THR 11 HB 0.01 0.07 0.16 -0.04 4.32 4.52 2jz3A20 THR 11 HG23 0.08 0.01 -0.11 -0.04 1.22 1.15 2jz3A20 VAL 12 H 0.01 0.35 -0.13 -0.55 8.24 7.92 2jz3A20 VAL 12 HA 0.03 0.04 0.34 -0.75 4.13 3.79 2jz3A20 VAL 12 HB 0.01 0.01 0.15 -0.04 2.12 2.25 2jz3A20 VAL 12 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.85 2jz3A20 VAL 12 HG23 0.02 0.05 0.08 -0.04 0.95 1.05 2jz3A20 ASN 13 H 0.00 0.39 -0.24 -0.55 8.53 8.13 2jz3A20 ASN 13 HA 0.01 -0.01 0.44 -0.75 4.76 4.45 2jz3A20 ASN 13 HB2 -0.01 0.13 0.22 -0.04 2.88 3.17 2jz3A20 ASN 13 HB3 -0.01 -0.09 0.02 -0.04 2.79 2.67 2jz3A20 ASN 13 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.93 2jz3A20 ASN 13 HD22 0.01 -0.08 0.00 -0.04 7.74 7.63 2jz3A20 GLY 14 H -0.01 0.63 -0.11 -0.55 8.43 8.38 2jz3A20 GLY 14 HA2 0.00 0.00 0.62 -0.51 4.01 4.12 2jz3A20 GLY 14 HA3 -0.04 -0.09 0.35 -0.51 4.01 3.72 2jz3A20 HIS 15 H 0.05 0.18 0.17 -0.55 8.41 8.27 2jz3A20 HIS 15 HA -0.01 0.05 0.40 -0.75 4.63 4.31 2jz3A20 HIS 15 HB2 -0.01 -0.01 0.21 -0.04 3.26 3.41 2jz3A20 HIS 15 HB3 -0.00 -0.06 0.06 -0.04 3.20 3.15 2jz3A20 HIS 15 HD2 -0.01 0.10 -0.12 -0.04 6.97 6.89 2jz3A20 HIS 15 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66