============================================================================= 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 16.018 12.782 14.894 -99.200 -91.000 HIS 15 0.900 22.605 23.708 3.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A12 VAL 1 HA 0.01 -0.10 0.21 -0.75 4.13 3.51 2jz3A12 VAL 1 HB 0.01 0.00 0.04 -0.04 2.12 2.13 2jz3A12 VAL 1 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.92 2jz3A12 VAL 1 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 2jz3A12 ALA 2 H 0.03 0.13 0.09 -0.55 8.40 8.11 2jz3A12 ALA 2 HA -0.01 0.19 0.88 -0.75 4.34 4.64 2jz3A12 ALA 2 HB3 0.05 0.01 -0.00 -0.04 1.41 1.42 2jz3A12 THR 3 H 0.01 0.16 0.17 -0.55 8.28 8.07 2jz3A12 THR 3 HA 0.02 0.12 0.42 -0.75 4.39 4.20 2jz3A12 THR 3 HB 0.01 0.13 0.18 -0.04 4.32 4.60 2jz3A12 THR 3 HG23 0.04 -0.06 0.11 -0.04 1.22 1.27 2jz3A12 LEU 4 H 0.02 0.21 0.21 -0.55 8.37 8.26 2jz3A12 LEU 4 HA 0.03 0.08 0.37 -0.75 4.35 4.07 2jz3A12 LEU 4 HB2 0.01 0.04 0.20 -0.04 1.64 1.84 2jz3A12 LEU 4 HB3 0.01 0.03 0.00 -0.04 1.64 1.65 2jz3A12 LEU 4 HG 0.01 0.05 0.09 -0.04 1.64 1.74 2jz3A12 LEU 4 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 2jz3A12 LEU 4 HD23 0.01 -0.01 0.15 -0.04 0.89 1.00 2jz3A12 GLN 5 H 0.04 -0.07 -0.94 -0.55 8.47 6.95 2jz3A12 GLN 5 HA 0.02 0.09 0.38 -0.75 4.36 4.10 2jz3A12 GLN 5 HB2 0.03 0.00 0.04 -0.04 2.15 2.18 2jz3A12 GLN 5 HB3 0.05 -0.05 0.06 -0.04 2.02 2.04 2jz3A12 GLN 5 HG2 0.03 0.01 -0.07 -0.04 2.40 2.33 2jz3A12 GLN 5 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 2jz3A12 GLN 5 HE21 0.03 0.02 -0.04 -0.04 6.97 6.93 2jz3A12 GLN 5 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 2jz3A12 HIS 6 H 0.13 0.29 -0.05 -0.55 8.41 8.24 2jz3A12 HIS 6 HA 0.00 0.09 0.41 -0.75 4.63 4.38 2jz3A12 HIS 6 HB2 0.00 -0.04 0.11 -0.04 3.26 3.29 2jz3A12 HIS 6 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 2jz3A12 HIS 6 HD2 0.00 0.00 -0.13 -0.04 6.97 6.80 2jz3A12 HIS 6 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 2jz3A12 LEU 7 H 0.08 0.26 -0.23 -0.55 8.37 7.92 2jz3A12 LEU 7 HA -0.06 0.08 0.39 -0.75 4.35 4.01 2jz3A12 LEU 7 HB2 0.02 0.00 0.11 -0.04 1.64 1.72 2jz3A12 LEU 7 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 2jz3A12 LEU 7 HG 0.09 -0.08 -0.05 -0.04 1.64 1.56 2jz3A12 LEU 7 HD13 0.04 0.03 -0.15 -0.04 0.93 0.81 2jz3A12 LEU 7 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 2jz3A12 CYS 8 H -0.00 0.55 -0.11 -0.55 8.50 8.40 2jz3A12 CYS 8 HA -0.02 0.01 0.40 -0.75 4.58 4.21 2jz3A12 CYS 8 HB2 -0.01 -0.05 0.09 -0.04 2.97 2.96 2jz3A12 CYS 8 HB3 -0.00 0.16 0.21 -0.04 2.97 3.30 2jz3A12 ARG 9 H -0.05 0.38 -0.43 -0.55 8.46 7.81 2jz3A12 ARG 9 HA -0.03 0.00 0.48 -0.75 4.34 4.04 2jz3A12 ARG 9 HB2 -0.02 0.06 0.13 -0.04 1.90 2.03 2jz3A12 ARG 9 HB3 -0.10 0.12 0.12 -0.04 1.80 1.90 2jz3A12 ARG 9 HG2 -0.02 -0.06 0.09 -0.04 1.67 1.64 2jz3A12 ARG 9 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2jz3A12 ARG 9 HD2 -0.10 0.04 -0.12 -0.04 3.22 2.99 2jz3A12 ARG 9 HD3 -0.06 -0.07 -0.27 -0.04 3.22 2.78 2jz3A12 LYS 10 H -0.13 0.39 -0.31 -0.55 8.42 7.81 2jz3A12 LYS 10 HA -0.11 0.00 0.36 -0.75 4.32 3.82 2jz3A12 LYS 10 HB2 -0.14 0.16 0.30 -0.04 1.87 2.15 2jz3A12 LYS 10 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.68 2jz3A12 LYS 10 HG2 -0.17 -0.02 0.06 -0.04 1.46 1.28 2jz3A12 LYS 10 HG3 -0.13 -0.05 0.02 -0.04 1.46 1.26 2jz3A12 LYS 10 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.57 2jz3A12 LYS 10 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.61 2jz3A12 LYS 10 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2jz3A12 LYS 10 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2jz3A12 THR 11 H -0.04 0.31 -0.28 -0.55 8.28 7.72 2jz3A12 THR 11 HA -0.01 0.05 0.41 -0.75 4.39 4.09 2jz3A12 THR 11 HB -0.01 0.02 0.05 -0.04 4.32 4.34 2jz3A12 THR 11 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 2jz3A12 VAL 12 H -0.01 0.26 -0.07 -0.55 8.24 7.88 2jz3A12 VAL 12 HA 0.01 0.01 0.37 -0.75 4.13 3.76 2jz3A12 VAL 12 HB -0.00 0.05 0.18 -0.04 2.12 2.31 2jz3A12 VAL 12 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2jz3A12 VAL 12 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 2jz3A12 ASN 13 H -0.01 0.70 -0.15 -0.55 8.53 8.53 2jz3A12 ASN 13 HA 0.02 0.01 0.41 -0.75 4.76 4.45 2jz3A12 ASN 13 HB2 -0.01 -0.08 0.07 -0.04 2.88 2.81 2jz3A12 ASN 13 HB3 -0.03 0.08 0.11 -0.04 2.79 2.91 2jz3A12 ASN 13 HD21 -0.03 -0.03 -0.06 -0.04 7.03 6.87 2jz3A12 ASN 13 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.59 2jz3A12 GLY 14 H 0.00 0.45 -0.26 -0.55 8.43 8.08 2jz3A12 GLY 14 HA2 0.00 -0.07 0.34 -0.51 4.01 3.78 2jz3A12 GLY 14 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 2jz3A12 HIS 15 H 0.11 0.25 -0.99 -0.55 8.41 7.23 2jz3A12 HIS 15 HA -0.01 -0.03 0.17 -0.75 4.63 4.01 2jz3A12 HIS 15 HB2 -0.01 -0.06 0.09 -0.04 3.26 3.24 2jz3A12 HIS 15 HB3 -0.01 0.29 0.14 -0.04 3.20 3.58 2jz3A12 HIS 15 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 2jz3A12 HIS 15 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.68