============================================================================= 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 15.317 12.519 15.590 -99.200 -91.000 HIS 15 0.900 20.510 23.559 5.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz3A13 VAL 1 HA -0.01 -0.10 0.24 -0.75 4.13 3.50 2jz3A13 VAL 1 HB -0.01 -0.01 0.05 -0.04 2.12 2.12 2jz3A13 VAL 1 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.89 2jz3A13 VAL 1 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.84 2jz3A13 ALA 2 H -0.01 0.11 0.13 -0.55 8.40 8.08 2jz3A13 ALA 2 HA 0.04 0.16 0.84 -0.75 4.34 4.62 2jz3A13 ALA 2 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 2jz3A13 THR 3 H 0.04 0.08 0.15 -0.55 8.28 8.00 2jz3A13 THR 3 HA 0.02 0.21 0.47 -0.75 4.39 4.34 2jz3A13 THR 3 HB 0.02 0.14 0.15 -0.04 4.32 4.59 2jz3A13 THR 3 HG23 0.03 -0.01 0.05 -0.04 1.22 1.26 2jz3A13 LEU 4 H 0.02 0.20 0.17 -0.55 8.37 8.22 2jz3A13 LEU 4 HA 0.02 0.17 0.56 -0.75 4.35 4.34 2jz3A13 LEU 4 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 2jz3A13 LEU 4 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2jz3A13 LEU 4 HG 0.01 0.05 0.07 -0.04 1.64 1.73 2jz3A13 LEU 4 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2jz3A13 LEU 4 HD23 0.02 -0.02 0.07 -0.04 0.89 0.92 2jz3A13 GLN 5 H 0.03 0.04 -0.21 -0.55 8.47 7.79 2jz3A13 GLN 5 HA 0.02 0.11 0.36 -0.75 4.36 4.10 2jz3A13 GLN 5 HB2 0.01 0.05 0.09 -0.04 2.15 2.26 2jz3A13 GLN 5 HB3 0.03 -0.08 0.08 -0.04 2.02 2.00 2jz3A13 GLN 5 HG2 -0.01 0.02 -0.35 -0.04 2.40 2.02 2jz3A13 GLN 5 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.37 2jz3A13 GLN 5 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 2jz3A13 GLN 5 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.62 2jz3A13 HIS 6 H 0.12 0.10 -0.28 -0.55 8.41 7.80 2jz3A13 HIS 6 HA -0.00 0.10 0.39 -0.75 4.63 4.36 2jz3A13 HIS 6 HB2 -0.00 -0.05 0.06 -0.04 3.26 3.23 2jz3A13 HIS 6 HB3 -0.00 0.08 -0.00 -0.04 3.20 3.23 2jz3A13 HIS 6 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.91 2jz3A13 HIS 6 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 2jz3A13 LEU 7 H 0.09 0.16 -0.28 -0.55 8.37 7.79 2jz3A13 LEU 7 HA 0.02 0.07 0.36 -0.75 4.35 4.05 2jz3A13 LEU 7 HB2 0.03 -0.00 0.17 -0.04 1.64 1.80 2jz3A13 LEU 7 HB3 0.02 0.03 -0.00 -0.04 1.64 1.65 2jz3A13 LEU 7 HG -0.03 -0.01 0.03 -0.04 1.64 1.59 2jz3A13 LEU 7 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2jz3A13 LEU 7 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 2jz3A13 CYS 8 H 0.04 0.54 -0.15 -0.55 8.50 8.39 2jz3A13 CYS 8 HA 0.02 0.03 0.43 -0.75 4.58 4.32 2jz3A13 CYS 8 HB2 0.02 -0.02 0.10 -0.04 2.97 3.03 2jz3A13 CYS 8 HB3 0.02 0.10 0.14 -0.04 2.97 3.19 2jz3A13 ARG 9 H 0.05 0.40 -0.31 -0.55 8.46 8.04 2jz3A13 ARG 9 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 2jz3A13 ARG 9 HB2 0.01 0.28 0.27 -0.04 1.90 2.41 2jz3A13 ARG 9 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 2jz3A13 ARG 9 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 2jz3A13 ARG 9 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.58 2jz3A13 ARG 9 HD2 -0.15 -0.04 -0.04 -0.04 3.22 2.96 2jz3A13 ARG 9 HD3 -0.09 0.02 -0.06 -0.04 3.22 3.05 2jz3A13 LYS 10 H 0.08 0.45 -0.31 -0.55 8.42 8.09 2jz3A13 LYS 10 HA 0.05 -0.00 0.33 -0.75 4.32 3.95 2jz3A13 LYS 10 HB2 0.08 0.05 0.14 -0.04 1.87 2.10 2jz3A13 LYS 10 HB3 0.04 0.08 0.09 -0.04 1.79 1.95 2jz3A13 LYS 10 HG2 0.03 0.03 -0.09 -0.04 1.46 1.39 2jz3A13 LYS 10 HG3 0.05 -0.03 0.05 -0.04 1.46 1.48 2jz3A13 LYS 10 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 2jz3A13 LYS 10 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2jz3A13 LYS 10 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2jz3A13 LYS 10 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 2jz3A13 THR 11 H 0.03 0.26 -0.31 -0.55 8.28 7.71 2jz3A13 THR 11 HA 0.04 0.11 0.29 -0.75 4.39 4.09 2jz3A13 THR 11 HB 0.03 0.09 0.18 -0.04 4.32 4.57 2jz3A13 THR 11 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.09 2jz3A13 VAL 12 H 0.00 0.53 0.01 -0.55 8.24 8.23 2jz3A13 VAL 12 HA -0.05 -0.02 0.34 -0.75 4.13 3.64 2jz3A13 VAL 12 HB -0.03 0.03 0.11 -0.04 2.12 2.19 2jz3A13 VAL 12 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 2jz3A13 VAL 12 HG23 -0.00 0.05 0.02 -0.04 0.95 0.98 2jz3A13 ASN 13 H -0.04 0.66 -0.30 -0.55 8.53 8.30 2jz3A13 ASN 13 HA -0.09 -0.03 0.44 -0.75 4.76 4.32 2jz3A13 ASN 13 HB2 -0.03 -0.05 0.07 -0.04 2.88 2.83 2jz3A13 ASN 13 HB3 -0.01 0.07 0.11 -0.04 2.79 2.91 2jz3A13 ASN 13 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 2jz3A13 ASN 13 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.62 2jz3A13 GLY 14 H -0.02 0.47 -0.21 -0.55 8.43 8.13 2jz3A13 GLY 14 HA2 0.04 0.14 0.87 -0.51 4.01 4.55 2jz3A13 GLY 14 HA3 0.04 -0.10 0.37 -0.51 4.01 3.81 2jz3A13 HIS 15 H -0.12 0.15 -0.28 -0.55 8.41 7.61 2jz3A13 HIS 15 HA 0.01 -0.00 0.27 -0.75 4.63 4.15 2jz3A13 HIS 15 HB2 0.00 -0.09 0.04 -0.04 3.26 3.17 2jz3A13 HIS 15 HB3 0.00 0.10 0.00 -0.04 3.20 3.26 2jz3A13 HIS 15 HD2 0.00 -0.06 0.02 -0.04 6.97 6.89 2jz3A13 HIS 15 HE1 0.00 -0.03 0.00 -0.04 7.75 7.68