============================================================================= 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 14.021 13.674 15.460 -99.200 -91.000 HIS 15 0.900 22.657 21.579 2.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A2 VAL 1 HA -0.02 -0.10 0.23 -0.75 4.13 3.49 2jz3A2 VAL 1 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 2jz3A2 VAL 1 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 2jz3A2 VAL 1 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84 2jz3A2 ALA 2 H -0.03 0.11 0.13 -0.55 8.40 8.07 2jz3A2 ALA 2 HA -0.09 0.17 0.86 -0.75 4.34 4.53 2jz3A2 ALA 2 HB3 -0.17 -0.00 0.05 -0.04 1.41 1.24 2jz3A2 THR 3 H -0.03 0.10 0.15 -0.55 8.28 7.95 2jz3A2 THR 3 HA 0.01 0.17 0.38 -0.75 4.39 4.19 2jz3A2 THR 3 HB 0.03 -0.23 0.21 -0.04 4.32 4.28 2jz3A2 THR 3 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 2jz3A2 LEU 4 H 0.02 0.20 0.18 -0.55 8.37 8.23 2jz3A2 LEU 4 HA 0.03 0.17 0.58 -0.75 4.35 4.38 2jz3A2 LEU 4 HB2 0.02 0.04 0.15 -0.04 1.64 1.81 2jz3A2 LEU 4 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 2jz3A2 LEU 4 HG 0.02 0.06 0.08 -0.04 1.64 1.75 2jz3A2 LEU 4 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2jz3A2 LEU 4 HD23 0.02 -0.03 0.09 -0.04 0.89 0.93 2jz3A2 GLN 5 H 0.06 0.05 -0.21 -0.55 8.47 7.82 2jz3A2 GLN 5 HA 0.03 0.11 0.36 -0.75 4.36 4.10 2jz3A2 GLN 5 HB2 0.05 0.05 0.09 -0.04 2.15 2.29 2jz3A2 GLN 5 HB3 0.12 -0.07 0.06 -0.04 2.02 2.09 2jz3A2 GLN 5 HG2 0.00 0.02 -0.27 -0.04 2.40 2.11 2jz3A2 GLN 5 HG3 0.02 0.04 -0.01 -0.04 2.39 2.41 2jz3A2 GLN 5 HE21 0.08 -0.02 0.00 -0.04 6.97 6.99 2jz3A2 GLN 5 HE22 0.13 0.04 -0.01 -0.04 7.69 7.81 2jz3A2 HIS 6 H 0.20 0.12 -0.38 -0.55 8.41 7.81 2jz3A2 HIS 6 HA 0.00 0.12 0.43 -0.75 4.63 4.44 2jz3A2 HIS 6 HB2 0.00 0.00 0.02 -0.04 3.26 3.25 2jz3A2 HIS 6 HB3 0.00 0.08 -0.09 -0.04 3.20 3.15 2jz3A2 HIS 6 HD2 0.00 0.04 -0.03 -0.04 6.97 6.94 2jz3A2 HIS 6 HE1 0.00 0.02 -0.03 -0.04 7.75 7.69 2jz3A2 LEU 7 H 0.10 0.16 -0.21 -0.55 8.37 7.87 2jz3A2 LEU 7 HA 0.05 0.08 0.40 -0.75 4.35 4.12 2jz3A2 LEU 7 HB2 0.04 -0.02 0.21 -0.04 1.64 1.84 2jz3A2 LEU 7 HB3 0.03 0.03 0.00 -0.04 1.64 1.66 2jz3A2 LEU 7 HG 0.03 0.03 0.04 -0.04 1.64 1.70 2jz3A2 LEU 7 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2jz3A2 LEU 7 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 2jz3A2 CYS 8 H 0.03 0.59 -0.06 -0.55 8.50 8.50 2jz3A2 CYS 8 HA 0.01 0.05 0.43 -0.75 4.58 4.31 2jz3A2 CYS 8 HB2 0.01 -0.02 0.06 -0.04 2.97 2.98 2jz3A2 CYS 8 HB3 0.01 0.02 0.13 -0.04 2.97 3.10 2jz3A2 ARG 9 H -0.01 0.35 -0.31 -0.55 8.46 7.93 2jz3A2 ARG 9 HA -0.02 0.03 0.47 -0.75 4.34 4.06 2jz3A2 ARG 9 HB2 -0.07 -0.05 0.09 -0.04 1.90 1.83 2jz3A2 ARG 9 HB3 -0.06 0.24 0.21 -0.04 1.80 2.15 2jz3A2 ARG 9 HG2 -0.28 -0.09 0.05 -0.04 1.67 1.31 2jz3A2 ARG 9 HG3 -0.09 0.23 0.10 -0.04 1.67 1.87 2jz3A2 ARG 9 HD2 -0.13 -0.00 -0.21 -0.04 3.22 2.84 2jz3A2 ARG 9 HD3 -0.07 -0.07 -0.36 -0.04 3.22 2.68 2jz3A2 LYS 10 H -0.01 0.44 -0.34 -0.55 8.42 7.95 2jz3A2 LYS 10 HA -0.01 0.01 0.40 -0.75 4.32 3.96 2jz3A2 LYS 10 HB2 0.02 0.17 0.27 -0.04 1.87 2.29 2jz3A2 LYS 10 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 2jz3A2 LYS 10 HG2 0.02 -0.04 0.03 -0.04 1.46 1.42 2jz3A2 LYS 10 HG3 0.02 0.11 0.06 -0.04 1.46 1.60 2jz3A2 LYS 10 HD2 0.05 -0.03 -0.08 -0.04 1.69 1.59 2jz3A2 LYS 10 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 2jz3A2 LYS 10 HE2 0.09 0.01 -0.04 -0.04 2.99 3.00 2jz3A2 LYS 10 HE3 0.18 -0.06 -0.10 -0.04 2.99 2.97 2jz3A2 THR 11 H 0.02 0.37 -0.20 -0.55 8.28 7.91 2jz3A2 THR 11 HA 0.03 0.05 0.34 -0.75 4.39 4.05 2jz3A2 THR 11 HB 0.03 0.07 0.15 -0.04 4.32 4.53 2jz3A2 THR 11 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2jz3A2 VAL 12 H 0.02 0.30 -0.14 -0.55 8.24 7.87 2jz3A2 VAL 12 HA 0.05 0.02 0.38 -0.75 4.13 3.83 2jz3A2 VAL 12 HB -0.00 0.05 0.16 -0.04 2.12 2.28 2jz3A2 VAL 12 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 2jz3A2 VAL 12 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 2jz3A2 ASN 13 H 0.01 0.53 -0.20 -0.55 8.53 8.33 2jz3A2 ASN 13 HA 0.02 0.03 0.48 -0.75 4.76 4.53 2jz3A2 ASN 13 HB2 -0.02 -0.03 0.13 -0.04 2.88 2.92 2jz3A2 ASN 13 HB3 -0.01 0.02 0.14 -0.04 2.79 2.90 2jz3A2 ASN 13 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.94 2jz3A2 ASN 13 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 2jz3A2 GLY 14 H 0.03 0.74 -0.10 -0.55 8.43 8.55 2jz3A2 GLY 14 HA2 0.01 -0.02 0.44 -0.51 4.01 3.93 2jz3A2 GLY 14 HA3 0.01 -0.04 0.34 -0.51 4.01 3.81 2jz3A2 HIS 15 H 0.12 0.15 -1.08 -0.55 8.41 7.06 2jz3A2 HIS 15 HA -0.00 0.00 0.23 -0.75 4.63 4.11 2jz3A2 HIS 15 HB2 -0.01 0.17 0.13 -0.04 3.26 3.52 2jz3A2 HIS 15 HB3 -0.00 -0.00 0.09 -0.04 3.20 3.24 2jz3A2 HIS 15 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.88 2jz3A2 HIS 15 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68