============================================================================= 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 16.016 12.098 14.594 -99.200 -91.000 HIS 15 0.900 22.225 19.240 2.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A4 VAL 1 HA -0.02 -0.10 0.24 -0.75 4.13 3.49 2jz3A4 VAL 1 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 2jz3A4 VAL 1 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 2jz3A4 VAL 1 HG23 0.00 -0.03 -0.04 -0.04 0.95 0.84 2jz3A4 ALA 2 H -0.01 0.11 0.14 -0.55 8.40 8.09 2jz3A4 ALA 2 HA -0.03 0.17 0.86 -0.75 4.34 4.58 2jz3A4 ALA 2 HB3 -0.07 0.01 0.05 -0.04 1.41 1.36 2jz3A4 THR 3 H 0.02 0.09 0.14 -0.55 8.28 7.98 2jz3A4 THR 3 HA 0.02 0.21 0.48 -0.75 4.39 4.35 2jz3A4 THR 3 HB 0.02 -0.22 0.25 -0.04 4.32 4.33 2jz3A4 THR 3 HG23 0.01 0.06 0.07 -0.04 1.22 1.32 2jz3A4 LEU 4 H 0.02 0.21 0.18 -0.55 8.37 8.24 2jz3A4 LEU 4 HA 0.03 0.16 0.57 -0.75 4.35 4.36 2jz3A4 LEU 4 HB2 0.02 0.04 0.14 -0.04 1.64 1.80 2jz3A4 LEU 4 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 2jz3A4 LEU 4 HG 0.01 0.04 0.08 -0.04 1.64 1.73 2jz3A4 LEU 4 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2jz3A4 LEU 4 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 2jz3A4 GLN 5 H 0.04 0.04 -0.19 -0.55 8.47 7.81 2jz3A4 GLN 5 HA 0.02 0.12 0.38 -0.75 4.36 4.13 2jz3A4 GLN 5 HB2 0.04 0.09 -0.01 -0.04 2.15 2.22 2jz3A4 GLN 5 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2jz3A4 GLN 5 HG2 0.03 0.01 0.07 -0.04 2.40 2.47 2jz3A4 GLN 5 HG3 0.06 -0.28 -0.03 -0.04 2.39 2.11 2jz3A4 GLN 5 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2jz3A4 GLN 5 HE22 0.02 0.06 -0.01 -0.04 7.69 7.73 2jz3A4 HIS 6 H 0.13 0.10 -0.39 -0.55 8.41 7.71 2jz3A4 HIS 6 HA 0.00 0.13 0.45 -0.75 4.63 4.46 2jz3A4 HIS 6 HB2 0.00 -0.00 0.04 -0.04 3.26 3.26 2jz3A4 HIS 6 HB3 0.00 0.07 0.05 -0.04 3.20 3.27 2jz3A4 HIS 6 HD2 0.00 0.01 -0.11 -0.04 6.97 6.83 2jz3A4 HIS 6 HE1 0.00 0.03 -0.03 -0.04 7.75 7.70 2jz3A4 LEU 7 H 0.06 0.18 -0.14 -0.55 8.37 7.92 2jz3A4 LEU 7 HA -0.19 0.09 0.44 -0.75 4.35 3.93 2jz3A4 LEU 7 HB2 0.03 0.03 0.16 -0.04 1.64 1.82 2jz3A4 LEU 7 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.60 2jz3A4 LEU 7 HG 0.04 -0.01 0.02 -0.04 1.64 1.64 2jz3A4 LEU 7 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 2jz3A4 LEU 7 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 2jz3A4 CYS 8 H -0.02 0.52 -0.17 -0.55 8.50 8.29 2jz3A4 CYS 8 HA -0.01 0.02 0.38 -0.75 4.58 4.21 2jz3A4 CYS 8 HB2 -0.00 -0.04 0.07 -0.04 2.97 2.96 2jz3A4 CYS 8 HB3 -0.00 0.21 0.17 -0.04 2.97 3.31 2jz3A4 ARG 9 H -0.06 0.29 -0.49 -0.55 8.46 7.65 2jz3A4 ARG 9 HA -0.02 0.03 0.46 -0.75 4.34 4.06 2jz3A4 ARG 9 HB2 -0.04 0.20 0.18 -0.04 1.90 2.20 2jz3A4 ARG 9 HB3 -0.06 0.01 -0.03 -0.04 1.80 1.69 2jz3A4 ARG 9 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.67 2jz3A4 ARG 9 HG3 -0.00 0.00 0.04 -0.04 1.67 1.67 2jz3A4 ARG 9 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 2jz3A4 ARG 9 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 2jz3A4 LYS 10 H -0.13 0.30 -0.34 -0.55 8.42 7.70 2jz3A4 LYS 10 HA -0.08 0.01 0.39 -0.75 4.32 3.89 2jz3A4 LYS 10 HB2 -0.21 0.04 0.21 -0.04 1.87 1.88 2jz3A4 LYS 10 HB3 -0.08 0.06 0.12 -0.04 1.79 1.86 2jz3A4 LYS 10 HG2 -0.06 -0.01 -0.00 -0.04 1.46 1.34 2jz3A4 LYS 10 HG3 -0.07 -0.03 0.06 -0.04 1.46 1.38 2jz3A4 LYS 10 HD2 -0.17 0.01 0.02 -0.04 1.69 1.51 2jz3A4 LYS 10 HD3 -0.14 -0.02 0.00 -0.04 1.68 1.48 2jz3A4 LYS 10 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2jz3A4 LYS 10 HE3 -0.04 0.00 0.00 -0.04 2.99 2.92 2jz3A4 THR 11 H -0.02 0.33 -0.24 -0.55 8.28 7.81 2jz3A4 THR 11 HA 0.06 0.02 0.35 -0.75 4.39 4.07 2jz3A4 THR 11 HB 0.05 0.03 0.06 -0.04 4.32 4.41 2jz3A4 THR 11 HG23 0.09 -0.01 0.00 -0.04 1.22 1.26 2jz3A4 VAL 12 H 0.03 0.23 -0.16 -0.55 8.24 7.79 2jz3A4 VAL 12 HA 0.08 0.01 0.37 -0.75 4.13 3.83 2jz3A4 VAL 12 HB 0.01 0.07 0.15 -0.04 2.12 2.32 2jz3A4 VAL 12 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 2jz3A4 VAL 12 HG23 0.01 -0.00 0.05 -0.04 0.95 0.96 2jz3A4 ASN 13 H 0.01 0.48 -0.24 -0.55 8.53 8.23 2jz3A4 ASN 13 HA 0.01 0.03 0.42 -0.75 4.76 4.47 2jz3A4 ASN 13 HB2 -0.03 0.01 0.20 -0.04 2.88 3.02 2jz3A4 ASN 13 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 2jz3A4 ASN 13 HD21 -0.05 -0.10 -0.26 -0.04 7.03 6.58 2jz3A4 ASN 13 HD22 -0.03 -0.15 -0.15 -0.04 7.74 7.38 2jz3A4 GLY 14 H -0.03 0.74 0.04 -0.55 8.43 8.64 2jz3A4 GLY 14 HA2 -0.08 -0.07 0.34 -0.51 4.01 3.69 2jz3A4 GLY 14 HA3 -0.15 -0.04 0.31 -0.51 4.01 3.62 2jz3A4 HIS 15 H 0.04 0.23 -1.03 -0.55 8.41 7.11 2jz3A4 HIS 15 HA -0.01 0.08 0.54 -0.75 4.63 4.49 2jz3A4 HIS 15 HB2 -0.01 0.17 0.10 -0.04 3.26 3.48 2jz3A4 HIS 15 HB3 -0.01 -0.09 0.07 -0.04 3.20 3.12 2jz3A4 HIS 15 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2jz3A4 HIS 15 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.58