============================================================================= 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. TYR 3 0.840 -9.071 6.919 -1.459 -99.200 -91.000 TYR 26 0.840 -1.539 6.492 5.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjiA3 THR 1 HA 0.15 0.02 0.18 -0.75 4.39 3.99 1rjiA3 THR 1 HB 0.08 -0.09 0.09 -0.04 4.32 4.36 1rjiA3 THR 1 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 1rjiA3 PRO 2 HA 0.04 0.04 0.43 -0.51 4.44 4.45 1rjiA3 PRO 2 HB2 -0.04 0.31 -0.24 -0.04 2.28 2.27 1rjiA3 PRO 2 HB3 0.01 -0.21 -0.16 -0.04 2.02 1.62 1rjiA3 PRO 2 HG2 -0.11 0.11 -0.11 -0.04 2.03 1.88 1rjiA3 PRO 2 HG3 -0.01 -0.01 -0.11 -0.04 2.03 1.86 1rjiA3 PRO 2 HD2 0.18 0.10 0.05 -0.04 3.68 3.96 1rjiA3 PRO 2 HD3 0.07 0.11 0.08 -0.04 3.65 3.88 1rjiA3 TYR 3 H 0.23 0.35 -0.72 -0.55 8.29 7.60 1rjiA3 TYR 3 HA -0.08 0.20 0.76 -0.75 4.56 4.69 1rjiA3 TYR 3 HB2 -0.03 0.03 0.05 -0.04 3.06 3.07 1rjiA3 TYR 3 HB3 -0.06 -0.01 -0.03 -0.04 2.98 2.83 1rjiA3 TYR 3 HD2 -0.04 -0.05 -0.12 -0.04 7.15 6.90 1rjiA3 TYR 3 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1rjiA3 PRO 4 HA -0.01 0.16 0.57 -0.51 4.44 4.65 1rjiA3 PRO 4 HB2 0.04 0.01 0.14 -0.04 2.28 2.42 1rjiA3 PRO 4 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1rjiA3 PRO 4 HG2 0.04 0.07 -0.02 -0.04 2.03 2.08 1rjiA3 PRO 4 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 1rjiA3 PRO 4 HD2 0.09 0.35 0.18 -0.04 3.68 4.26 1rjiA3 PRO 4 HD3 0.16 0.04 0.15 -0.04 3.65 3.96 1rjiA3 VAL 5 H 0.06 0.09 -0.50 -0.55 8.24 7.35 1rjiA3 VAL 5 HA 0.08 0.14 0.79 -0.75 4.13 4.39 1rjiA3 VAL 5 HB 0.06 -0.09 0.05 -0.04 2.12 2.10 1rjiA3 VAL 5 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1rjiA3 VAL 5 HG23 0.06 -0.05 0.02 -0.04 0.95 0.93 1rjiA3 ASN 6 H 0.12 0.20 0.12 -0.55 8.53 8.43 1rjiA3 ASN 6 HA 0.20 0.14 0.72 -0.75 4.76 5.08 1rjiA3 ASN 6 HB2 -0.10 0.05 0.11 -0.04 2.88 2.89 1rjiA3 ASN 6 HB3 0.21 0.03 0.06 -0.04 2.79 3.06 1rjiA3 ASN 6 HD21 -0.01 -0.01 -0.32 -0.04 7.03 6.66 1rjiA3 ASN 6 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 1rjiA3 CYS 7 H -0.11 0.52 -0.11 -0.55 8.50 8.25 1rjiA3 CYS 7 HA -0.02 0.04 0.25 -0.75 4.58 4.10 1rjiA3 CYS 7 HB2 -0.01 -0.16 -0.08 -0.04 2.97 2.68 1rjiA3 CYS 7 HB3 0.01 0.22 -0.41 -0.04 2.97 2.74 1rjiA3 LYS 8 H -0.02 -0.04 0.13 -0.55 8.42 7.93 1rjiA3 LYS 8 HA -0.05 0.25 0.94 -0.75 4.32 4.70 1rjiA3 LYS 8 HB2 -0.02 -0.07 0.12 -0.04 1.87 1.85 1rjiA3 LYS 8 HB3 -0.03 0.02 0.00 -0.04 1.79 1.75 1rjiA3 LYS 8 HG2 -0.05 0.08 0.02 -0.04 1.46 1.47 1rjiA3 LYS 8 HG3 -0.04 -0.01 -0.14 -0.04 1.46 1.22 1rjiA3 LYS 8 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 1rjiA3 LYS 8 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1rjiA3 LYS 8 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1rjiA3 LYS 8 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1rjiA3 THR 9 H -0.01 -0.08 0.17 -0.55 8.28 7.81 1rjiA3 THR 9 HA -0.01 0.33 0.89 -0.75 4.39 4.84 1rjiA3 THR 9 HB -0.01 -0.13 0.19 -0.04 4.32 4.34 1rjiA3 THR 9 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.20 1rjiA3 ASP 10 H -0.00 0.18 0.18 -0.55 8.40 8.21 1rjiA3 ASP 10 HA 0.00 0.28 0.56 -0.75 4.63 4.71 1rjiA3 ASP 10 HB2 0.00 0.05 0.01 -0.04 2.71 2.73 1rjiA3 ASP 10 HB3 -0.00 0.03 0.15 -0.04 2.70 2.84 1rjiA3 ARG 11 H -0.00 0.13 0.03 -0.55 8.46 8.07 1rjiA3 ARG 11 HA 0.00 0.08 0.46 -0.75 4.34 4.13 1rjiA3 ARG 11 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 1rjiA3 ARG 11 HB3 0.00 0.06 0.12 -0.04 1.80 1.95 1rjiA3 ARG 11 HG2 0.00 -0.04 0.02 -0.04 1.67 1.62 1rjiA3 ARG 11 HG3 0.00 0.06 0.04 -0.04 1.67 1.73 1rjiA3 ARG 11 HD2 0.00 0.05 0.06 -0.04 3.22 3.30 1rjiA3 ARG 11 HD3 0.00 -0.03 0.13 -0.04 3.22 3.28 1rjiA3 ASP 12 H -0.00 0.18 -1.01 -0.55 8.40 7.02 1rjiA3 ASP 12 HA 0.00 0.16 0.54 -0.75 4.63 4.57 1rjiA3 ASP 12 HB2 -0.01 0.14 0.14 -0.04 2.71 2.94 1rjiA3 ASP 12 HB3 -0.01 0.07 0.10 -0.04 2.70 2.82 1rjiA3 CYS 13 H 0.01 0.37 -0.24 -0.55 8.50 8.09 1rjiA3 CYS 13 HA 0.02 0.29 0.60 -0.75 4.58 4.73 1rjiA3 CYS 13 HB2 0.01 0.08 -0.14 -0.04 2.97 2.89 1rjiA3 CYS 13 HB3 0.02 -0.10 -0.02 -0.04 2.97 2.83 1rjiA3 VAL 14 H 0.01 0.29 -0.91 -0.55 8.24 7.08 1rjiA3 VAL 14 HA 0.01 0.20 0.43 -0.75 4.13 4.01 1rjiA3 VAL 14 HB 0.01 0.27 0.16 -0.04 2.12 2.52 1rjiA3 VAL 14 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 1rjiA3 VAL 14 HG23 0.01 -0.03 0.06 -0.04 0.95 0.95 1rjiA3 MET 15 H 0.02 0.12 -0.52 -0.55 8.47 7.54 1rjiA3 MET 15 HA 0.01 0.04 0.29 -0.75 4.52 4.11 1rjiA3 MET 15 HB2 0.02 -0.00 0.01 -0.04 2.15 2.14 1rjiA3 MET 15 HB3 0.02 0.04 -0.03 -0.04 2.03 2.01 1rjiA3 MET 15 HG2 0.01 -0.04 0.01 -0.04 2.63 2.57 1rjiA3 MET 15 HG3 0.02 0.03 0.03 -0.04 2.56 2.60 1rjiA3 MET 15 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1rjiA3 CYS 16 H 0.02 0.54 -0.41 -0.55 8.50 8.10 1rjiA3 CYS 16 HA 0.02 0.14 0.57 -0.75 4.58 4.56 1rjiA3 CYS 16 HB2 0.03 -0.01 0.04 -0.04 2.97 2.98 1rjiA3 CYS 16 HB3 0.02 -0.06 0.01 -0.04 2.97 2.90 1rjiA3 GLY 17 H 0.01 0.25 -0.00 -0.55 8.43 8.15 1rjiA3 GLY 17 HA2 0.01 0.16 0.35 -0.51 4.01 4.01 1rjiA3 GLY 17 HA3 0.01 -0.11 0.26 -0.51 4.01 3.66 1rjiA3 LEU 18 H 0.01 0.18 0.02 -0.55 8.37 8.03 1rjiA3 LEU 18 HA 0.01 0.11 0.71 -0.75 4.35 4.43 1rjiA3 LEU 18 HB2 0.01 0.02 0.21 -0.04 1.64 1.83 1rjiA3 LEU 18 HB3 0.00 0.01 0.10 -0.04 1.64 1.71 1rjiA3 LEU 18 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 1rjiA3 LEU 18 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 1rjiA3 LEU 18 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 1rjiA3 GLY 19 H 0.01 0.28 -0.08 -0.55 8.43 8.09 1rjiA3 GLY 19 HA2 0.00 -0.07 0.23 -0.51 4.01 3.66 1rjiA3 GLY 19 HA3 0.00 0.21 0.75 -0.51 4.01 4.47 1rjiA3 ILE 20 H 0.01 0.15 -0.06 -0.55 8.25 7.80 1rjiA3 ILE 20 HA 0.01 0.26 0.77 -0.75 4.18 4.47 1rjiA3 ILE 20 HB 0.01 0.04 -0.15 -0.04 1.89 1.75 1rjiA3 ILE 20 HG12 0.01 -0.05 -0.31 -0.04 1.49 1.10 1rjiA3 ILE 20 HG13 0.02 0.20 -0.11 -0.04 1.21 1.27 1rjiA3 ILE 20 HG23 0.01 0.04 -0.18 -0.04 0.93 0.77 1rjiA3 ILE 20 HD13 0.01 0.03 -0.69 -0.04 0.88 0.18 1rjiA3 SER 21 H 0.01 0.21 0.07 -0.55 8.46 8.20 1rjiA3 SER 21 HA 0.00 0.07 0.68 -0.75 4.49 4.49 1rjiA3 SER 21 HB2 0.00 -0.05 0.10 -0.04 3.95 3.97 1rjiA3 SER 21 HB3 0.00 0.06 -0.01 -0.04 3.93 3.95 1rjiA3 CYS 22 H 0.00 0.10 0.08 -0.55 8.50 8.14 1rjiA3 CYS 22 HA 0.01 0.24 0.88 -0.75 4.58 4.96 1rjiA3 CYS 22 HB2 -0.00 0.04 -0.32 -0.04 2.97 2.65 1rjiA3 CYS 22 HB3 -0.01 0.02 -0.17 -0.04 2.97 2.77 1rjiA3 LYS 23 H 0.03 0.83 0.13 -0.55 8.42 8.85 1rjiA3 LYS 23 HA 0.01 0.16 0.63 -0.75 4.32 4.36 1rjiA3 LYS 23 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 1rjiA3 LYS 23 HB3 0.02 0.05 -0.16 -0.04 1.79 1.65 1rjiA3 LYS 23 HG2 0.11 -0.16 -0.36 -0.04 1.46 1.00 1rjiA3 LYS 23 HG3 0.10 -0.02 -0.14 -0.04 1.46 1.36 1rjiA3 LYS 23 HD2 0.01 -0.01 -0.27 -0.04 1.69 1.37 1rjiA3 LYS 23 HD3 0.08 0.06 -0.50 -0.04 1.68 1.29 1rjiA3 LYS 23 HE2 0.04 -0.00 -0.07 -0.04 2.99 2.91 1rjiA3 LYS 23 HE3 0.02 -0.10 -0.05 -0.04 2.99 2.82 1rjiA3 ASN 24 H 0.03 0.16 0.05 -0.55 8.53 8.23 1rjiA3 ASN 24 HA -0.02 0.08 0.37 -0.75 4.76 4.44 1rjiA3 ASN 24 HB2 0.03 -0.02 0.16 -0.04 2.88 3.01 1rjiA3 ASN 24 HB3 0.06 0.04 0.21 -0.04 2.79 3.06 1rjiA3 ASN 24 HD21 0.03 0.00 0.05 -0.04 7.03 7.07 1rjiA3 ASN 24 HD22 0.01 -0.01 0.02 -0.04 7.74 7.73 1rjiA3 GLY 25 H -0.07 0.82 0.62 -0.55 8.43 9.26 1rjiA3 GLY 25 HA2 -0.18 0.22 0.47 -0.51 4.01 4.01 1rjiA3 GLY 25 HA3 -0.34 0.03 0.58 -0.51 4.01 3.77 1rjiA3 TYR 26 H -0.01 0.09 -0.53 -0.55 8.29 7.28 1rjiA3 TYR 26 HA -0.01 0.08 0.76 -0.75 4.56 4.64 1rjiA3 TYR 26 HB2 -0.03 -0.08 -0.22 -0.04 3.06 2.69 1rjiA3 TYR 26 HB3 -0.03 0.07 0.05 -0.04 2.98 3.04 1rjiA3 TYR 26 HD2 -0.01 -0.04 -0.24 -0.04 7.15 6.82 1rjiA3 TYR 26 HE2 0.00 -0.06 -0.04 -0.04 6.85 6.71 1rjiA3 CYS 27 H 0.17 0.40 0.15 -0.55 8.50 8.66 1rjiA3 CYS 27 HA 0.04 0.07 0.69 -0.75 4.58 4.62 1rjiA3 CYS 27 HB2 0.06 0.21 0.16 -0.04 2.97 3.37 1rjiA3 CYS 27 HB3 0.02 -0.08 -0.03 -0.04 2.97 2.84 1rjiA3 GLN 28 H 0.01 0.55 0.31 -0.55 8.47 8.79 1rjiA3 GLN 28 HA -0.02 0.14 0.68 -0.75 4.36 4.40 1rjiA3 GLN 28 HB2 0.00 0.14 0.07 -0.04 2.15 2.32 1rjiA3 GLN 28 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.93 1rjiA3 GLN 28 HG2 -0.01 0.02 -0.05 -0.04 2.40 2.32 1rjiA3 GLN 28 HG3 0.00 -0.05 -0.34 -0.04 2.39 1.97 1rjiA3 GLN 28 HE21 0.00 0.04 -0.47 -0.04 6.97 6.50 1rjiA3 GLN 28 HE22 -0.00 -0.01 -0.11 -0.04 7.69 7.52 1rjiA3 GLY 29 H 0.00 0.00 0.01 -0.55 8.43 7.90 1rjiA3 GLY 29 HA2 0.00 0.00 0.32 -0.51 4.01 3.83 1rjiA3 GLY 29 HA3 -0.00 0.14 0.48 -0.51 4.01 4.12 1rjiA3 CYS 30 H 0.02 0.14 -0.02 -0.55 8.50 8.08 1rjiA3 CYS 30 HA 0.01 0.13 0.45 -0.75 4.58 4.42 1rjiA3 CYS 30 HB2 0.01 -0.05 -0.27 -0.04 2.97 2.63 1rjiA3 CYS 30 HB3 0.02 -0.03 -0.13 -0.04 2.97 2.78 1rjiA3 THR 31 H 0.01 0.19 -0.09 -0.55 8.28 7.85 1rjiA3 THR 31 HA 0.01 0.25 0.59 -0.75 4.39 4.49 1rjiA3 THR 31 HB 0.01 0.03 0.06 -0.04 4.32 4.37 1rjiA3 THR 31 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10