============================================================================= 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 -9.269 8.039 0.508 -99.200 -91.000 TYR 26 0.840 -1.549 6.423 5.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjiA7 THR 1 HA 0.05 -0.01 0.18 -0.75 4.39 3.85 1rjiA7 THR 1 HB 0.12 -0.03 -0.08 -0.04 4.32 4.29 1rjiA7 THR 1 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1rjiA7 PRO 2 HA 0.05 0.05 0.43 -0.51 4.44 4.45 1rjiA7 PRO 2 HB2 0.01 0.41 -0.10 -0.04 2.28 2.55 1rjiA7 PRO 2 HB3 0.03 -0.22 -0.24 -0.04 2.02 1.55 1rjiA7 PRO 2 HG2 0.03 0.09 -0.09 -0.04 2.03 2.02 1rjiA7 PRO 2 HG3 0.03 0.06 -0.15 -0.04 2.03 1.93 1rjiA7 PRO 2 HD2 0.10 0.11 0.04 -0.04 3.68 3.90 1rjiA7 PRO 2 HD3 0.05 0.06 0.08 -0.04 3.65 3.79 1rjiA7 TYR 3 H 0.15 0.36 -0.73 -0.55 8.29 7.53 1rjiA7 TYR 3 HA -0.09 0.18 0.73 -0.75 4.56 4.63 1rjiA7 TYR 3 HB2 -0.03 -0.01 -0.00 -0.04 3.06 2.98 1rjiA7 TYR 3 HB3 -0.05 0.02 -0.02 -0.04 2.98 2.89 1rjiA7 TYR 3 HD2 -0.05 -0.01 -0.10 -0.04 7.15 6.95 1rjiA7 TYR 3 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 1rjiA7 PRO 4 HA 0.02 0.15 0.55 -0.51 4.44 4.65 1rjiA7 PRO 4 HB2 0.04 0.01 0.13 -0.04 2.28 2.43 1rjiA7 PRO 4 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1rjiA7 PRO 4 HG2 0.04 0.08 -0.02 -0.04 2.03 2.09 1rjiA7 PRO 4 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1rjiA7 PRO 4 HD2 0.08 0.36 0.17 -0.04 3.68 4.25 1rjiA7 PRO 4 HD3 0.15 0.05 0.15 -0.04 3.65 3.96 1rjiA7 VAL 5 H 0.06 0.09 -0.54 -0.55 8.24 7.31 1rjiA7 VAL 5 HA 0.07 0.15 0.82 -0.75 4.13 4.42 1rjiA7 VAL 5 HB 0.06 -0.10 0.06 -0.04 2.12 2.10 1rjiA7 VAL 5 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 1rjiA7 VAL 5 HG23 0.05 -0.05 0.02 -0.04 0.95 0.93 1rjiA7 ASN 6 H 0.12 0.21 0.10 -0.55 8.53 8.41 1rjiA7 ASN 6 HA 0.20 0.13 0.73 -0.75 4.76 5.07 1rjiA7 ASN 6 HB2 -0.10 0.05 0.11 -0.04 2.88 2.90 1rjiA7 ASN 6 HB3 0.21 0.03 0.06 -0.04 2.79 3.05 1rjiA7 ASN 6 HD21 -0.01 -0.00 -0.39 -0.04 7.03 6.60 1rjiA7 ASN 6 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.65 1rjiA7 CYS 7 H -0.12 0.54 -0.08 -0.55 8.50 8.29 1rjiA7 CYS 7 HA -0.03 0.04 0.24 -0.75 4.58 4.09 1rjiA7 CYS 7 HB2 -0.01 -0.15 -0.07 -0.04 2.97 2.70 1rjiA7 CYS 7 HB3 0.01 0.21 -0.39 -0.04 2.97 2.75 1rjiA7 LYS 8 H -0.03 -0.04 0.12 -0.55 8.42 7.92 1rjiA7 LYS 8 HA -0.05 0.25 0.93 -0.75 4.32 4.70 1rjiA7 LYS 8 HB2 -0.02 -0.09 0.12 -0.04 1.87 1.83 1rjiA7 LYS 8 HB3 -0.03 0.03 0.04 -0.04 1.79 1.80 1rjiA7 LYS 8 HG2 -0.06 0.08 -0.37 -0.04 1.46 1.08 1rjiA7 LYS 8 HG3 -0.03 -0.01 -0.06 -0.04 1.46 1.32 1rjiA7 LYS 8 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1rjiA7 LYS 8 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1rjiA7 LYS 8 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 1rjiA7 LYS 8 HE3 -0.06 0.07 0.05 -0.04 2.99 3.01 1rjiA7 THR 9 H -0.02 -0.07 0.17 -0.55 8.28 7.82 1rjiA7 THR 9 HA -0.01 0.33 0.88 -0.75 4.39 4.84 1rjiA7 THR 9 HB -0.01 -0.09 0.04 -0.04 4.32 4.23 1rjiA7 THR 9 HG23 -0.01 0.04 0.13 -0.04 1.22 1.33 1rjiA7 ASP 10 H -0.00 0.18 0.18 -0.55 8.40 8.21 1rjiA7 ASP 10 HA 0.00 0.25 0.55 -0.75 4.63 4.67 1rjiA7 ASP 10 HB2 -0.00 -0.11 0.21 -0.04 2.71 2.77 1rjiA7 ASP 10 HB3 0.00 0.06 0.01 -0.04 2.70 2.74 1rjiA7 ARG 11 H -0.00 0.13 0.03 -0.55 8.46 8.08 1rjiA7 ARG 11 HA 0.00 0.07 0.43 -0.75 4.34 4.09 1rjiA7 ARG 11 HB2 0.00 0.07 0.15 -0.04 1.90 2.07 1rjiA7 ARG 11 HB3 0.00 0.04 0.12 -0.04 1.80 1.92 1rjiA7 ARG 11 HG2 -0.00 0.03 0.06 -0.04 1.67 1.71 1rjiA7 ARG 11 HG3 -0.00 -0.11 -0.03 -0.04 1.67 1.49 1rjiA7 ARG 11 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.13 1rjiA7 ARG 11 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 1rjiA7 ASP 12 H -0.00 0.18 -1.05 -0.55 8.40 6.98 1rjiA7 ASP 12 HA -0.00 0.15 0.52 -0.75 4.63 4.54 1rjiA7 ASP 12 HB2 -0.01 0.27 0.15 -0.04 2.71 3.08 1rjiA7 ASP 12 HB3 -0.01 0.06 0.10 -0.04 2.70 2.82 1rjiA7 CYS 13 H 0.01 0.39 -0.20 -0.55 8.50 8.15 1rjiA7 CYS 13 HA 0.02 0.29 0.59 -0.75 4.58 4.73 1rjiA7 CYS 13 HB2 0.02 0.07 -0.14 -0.04 2.97 2.88 1rjiA7 CYS 13 HB3 0.02 -0.10 -0.03 -0.04 2.97 2.82 1rjiA7 VAL 14 H 0.01 0.30 -0.90 -0.55 8.24 7.10 1rjiA7 VAL 14 HA 0.01 0.17 0.43 -0.75 4.13 3.98 1rjiA7 VAL 14 HB 0.01 0.25 0.17 -0.04 2.12 2.50 1rjiA7 VAL 14 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 1rjiA7 VAL 14 HG23 0.01 -0.02 0.07 -0.04 0.95 0.96 1rjiA7 MET 15 H 0.01 0.12 -0.53 -0.55 8.47 7.53 1rjiA7 MET 15 HA 0.01 0.04 0.29 -0.75 4.52 4.11 1rjiA7 MET 15 HB2 0.02 0.01 -0.03 -0.04 2.15 2.11 1rjiA7 MET 15 HB3 0.02 0.02 0.04 -0.04 2.03 2.07 1rjiA7 MET 15 HG2 0.01 -0.05 0.03 -0.04 2.63 2.58 1rjiA7 MET 15 HG3 0.02 0.04 0.04 -0.04 2.56 2.62 1rjiA7 MET 15 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1rjiA7 CYS 16 H 0.02 0.55 -0.41 -0.55 8.50 8.11 1rjiA7 CYS 16 HA 0.02 0.14 0.58 -0.75 4.58 4.57 1rjiA7 CYS 16 HB2 0.03 0.00 0.04 -0.04 2.97 3.00 1rjiA7 CYS 16 HB3 0.02 -0.07 0.01 -0.04 2.97 2.90 1rjiA7 GLY 17 H 0.01 0.24 -0.01 -0.55 8.43 8.14 1rjiA7 GLY 17 HA2 0.01 0.16 0.35 -0.51 4.01 4.02 1rjiA7 GLY 17 HA3 0.01 -0.12 0.26 -0.51 4.01 3.65 1rjiA7 LEU 18 H 0.01 0.18 0.02 -0.55 8.37 8.03 1rjiA7 LEU 18 HA 0.01 0.12 0.72 -0.75 4.35 4.43 1rjiA7 LEU 18 HB2 0.01 0.01 0.20 -0.04 1.64 1.82 1rjiA7 LEU 18 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 1rjiA7 LEU 18 HG 0.01 0.02 -0.10 -0.04 1.64 1.53 1rjiA7 LEU 18 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1rjiA7 LEU 18 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 1rjiA7 GLY 19 H 0.01 0.27 -0.06 -0.55 8.43 8.10 1rjiA7 GLY 19 HA2 0.00 -0.07 0.24 -0.51 4.01 3.67 1rjiA7 GLY 19 HA3 0.00 0.20 0.73 -0.51 4.01 4.44 1rjiA7 ILE 20 H 0.01 0.14 -0.07 -0.55 8.25 7.77 1rjiA7 ILE 20 HA 0.01 0.26 0.76 -0.75 4.18 4.46 1rjiA7 ILE 20 HB 0.01 0.04 -0.16 -0.04 1.89 1.74 1rjiA7 ILE 20 HG12 0.01 -0.05 -0.32 -0.04 1.49 1.08 1rjiA7 ILE 20 HG13 0.02 0.21 -0.13 -0.04 1.21 1.26 1rjiA7 ILE 20 HG23 0.02 0.04 -0.17 -0.04 0.93 0.77 1rjiA7 ILE 20 HD13 0.01 0.03 -0.70 -0.04 0.88 0.18 1rjiA7 SER 21 H 0.01 0.21 0.07 -0.55 8.46 8.20 1rjiA7 SER 21 HA 0.00 0.07 0.70 -0.75 4.49 4.52 1rjiA7 SER 21 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 1rjiA7 SER 21 HB3 0.01 0.06 -0.00 -0.04 3.93 3.95 1rjiA7 CYS 22 H 0.00 0.10 0.08 -0.55 8.50 8.13 1rjiA7 CYS 22 HA 0.02 0.23 0.86 -0.75 4.58 4.92 1rjiA7 CYS 22 HB2 -0.00 0.03 -0.34 -0.04 2.97 2.62 1rjiA7 CYS 22 HB3 -0.01 0.03 -0.18 -0.04 2.97 2.77 1rjiA7 LYS 23 H 0.03 0.85 0.13 -0.55 8.42 8.87 1rjiA7 LYS 23 HA 0.01 0.16 0.63 -0.75 4.32 4.36 1rjiA7 LYS 23 HB2 0.02 -0.07 0.08 -0.04 1.87 1.87 1rjiA7 LYS 23 HB3 0.02 0.04 -0.17 -0.04 1.79 1.65 1rjiA7 LYS 23 HG2 0.11 -0.08 -0.41 -0.04 1.46 1.04 1rjiA7 LYS 23 HG3 0.10 -0.03 -0.19 -0.04 1.46 1.30 1rjiA7 LYS 23 HD2 0.01 -0.02 -0.18 -0.04 1.69 1.46 1rjiA7 LYS 23 HD3 0.06 0.23 -0.27 -0.04 1.68 1.66 1rjiA7 LYS 23 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.92 1rjiA7 LYS 23 HE3 0.03 -0.10 -0.05 -0.04 2.99 2.84 1rjiA7 ASN 24 H 0.03 0.17 0.05 -0.55 8.53 8.23 1rjiA7 ASN 24 HA -0.02 0.08 0.37 -0.75 4.76 4.43 1rjiA7 ASN 24 HB2 0.02 -0.02 0.17 -0.04 2.88 3.01 1rjiA7 ASN 24 HB3 0.05 0.04 0.22 -0.04 2.79 3.06 1rjiA7 ASN 24 HD21 0.02 0.01 0.06 -0.04 7.03 7.08 1rjiA7 ASN 24 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1rjiA7 GLY 25 H -0.07 0.83 0.63 -0.55 8.43 9.27 1rjiA7 GLY 25 HA2 -0.19 0.20 0.46 -0.51 4.01 3.97 1rjiA7 GLY 25 HA3 -0.35 0.03 0.59 -0.51 4.01 3.78 1rjiA7 TYR 26 H -0.02 0.08 -0.55 -0.55 8.29 7.26 1rjiA7 TYR 26 HA -0.01 0.06 0.77 -0.75 4.56 4.63 1rjiA7 TYR 26 HB2 -0.04 -0.08 -0.21 -0.04 3.06 2.69 1rjiA7 TYR 26 HB3 -0.04 0.07 0.07 -0.04 2.98 3.04 1rjiA7 TYR 26 HD2 -0.03 -0.04 -0.23 -0.04 7.15 6.81 1rjiA7 TYR 26 HE2 -0.01 -0.06 -0.04 -0.04 6.85 6.70 1rjiA7 CYS 27 H 0.17 0.42 0.17 -0.55 8.50 8.71 1rjiA7 CYS 27 HA 0.05 0.07 0.67 -0.75 4.58 4.60 1rjiA7 CYS 27 HB2 0.07 0.24 0.17 -0.04 2.97 3.41 1rjiA7 CYS 27 HB3 0.04 -0.09 -0.05 -0.04 2.97 2.83 1rjiA7 GLN 28 H 0.02 0.53 0.30 -0.55 8.47 8.78 1rjiA7 GLN 28 HA 0.01 0.14 0.68 -0.75 4.36 4.44 1rjiA7 GLN 28 HB2 0.01 0.15 0.07 -0.04 2.15 2.34 1rjiA7 GLN 28 HB3 0.01 0.02 -0.06 -0.04 2.02 1.94 1rjiA7 GLN 28 HG2 0.01 0.01 -0.05 -0.04 2.40 2.33 1rjiA7 GLN 28 HG3 0.01 -0.04 -0.36 -0.04 2.39 1.95 1rjiA7 GLN 28 HE21 0.01 0.00 -0.45 -0.04 6.97 6.49 1rjiA7 GLN 28 HE22 0.00 -0.01 -0.11 -0.04 7.69 7.53 1rjiA7 GLY 29 H 0.02 -0.00 0.01 -0.55 8.43 7.90 1rjiA7 GLY 29 HA2 0.02 -0.02 0.31 -0.51 4.01 3.82 1rjiA7 GLY 29 HA3 0.01 0.15 0.49 -0.51 4.01 4.16 1rjiA7 CYS 30 H 0.02 0.12 -0.03 -0.55 8.50 8.06 1rjiA7 CYS 30 HA 0.01 0.14 0.47 -0.75 4.58 4.45 1rjiA7 CYS 30 HB2 0.01 -0.05 -0.25 -0.04 2.97 2.64 1rjiA7 CYS 30 HB3 0.02 -0.03 -0.13 -0.04 2.97 2.79 1rjiA7 THR 31 H 0.01 0.18 -0.09 -0.55 8.28 7.83 1rjiA7 THR 31 HA 0.01 0.25 0.57 -0.75 4.39 4.47 1rjiA7 THR 31 HB 0.01 0.03 0.06 -0.04 4.32 4.37 1rjiA7 THR 31 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09