============================================================================= 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 -8.930 7.737 -0.642 -99.200 -91.000 TYR 26 0.840 -1.566 6.536 5.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjiA5 THR 1 HA 0.05 -0.02 0.22 -0.75 4.39 3.88 1rjiA5 THR 1 HB 0.01 -0.07 -0.04 -0.04 4.32 4.19 1rjiA5 THR 1 HG23 0.02 0.02 0.02 -0.04 1.22 1.23 1rjiA5 PRO 2 HA -0.00 0.01 0.42 -0.51 4.44 4.36 1rjiA5 PRO 2 HB2 -0.07 0.30 -0.26 -0.04 2.28 2.21 1rjiA5 PRO 2 HB3 -0.03 -0.23 -0.20 -0.04 2.02 1.52 1rjiA5 PRO 2 HG2 -0.17 0.11 -0.10 -0.04 2.03 1.83 1rjiA5 PRO 2 HG3 -0.06 -0.03 -0.12 -0.04 2.03 1.78 1rjiA5 PRO 2 HD2 -0.05 0.23 0.04 -0.04 3.68 3.86 1rjiA5 PRO 2 HD3 -0.02 0.00 0.07 -0.04 3.65 3.67 1rjiA5 TYR 3 H 0.09 0.38 -0.69 -0.55 8.29 7.52 1rjiA5 TYR 3 HA -0.10 0.19 0.76 -0.75 4.56 4.66 1rjiA5 TYR 3 HB2 -0.04 0.05 0.02 -0.04 3.06 3.05 1rjiA5 TYR 3 HB3 -0.07 -0.02 -0.04 -0.04 2.98 2.80 1rjiA5 TYR 3 HD2 -0.06 0.04 -0.04 -0.04 7.15 7.05 1rjiA5 TYR 3 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 1rjiA5 PRO 4 HA -0.03 0.15 0.55 -0.51 4.44 4.60 1rjiA5 PRO 4 HB2 0.03 0.00 0.13 -0.04 2.28 2.40 1rjiA5 PRO 4 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1rjiA5 PRO 4 HG2 0.04 0.06 -0.02 -0.04 2.03 2.06 1rjiA5 PRO 4 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1rjiA5 PRO 4 HD2 0.07 0.34 0.19 -0.04 3.68 4.23 1rjiA5 PRO 4 HD3 0.15 0.09 0.15 -0.04 3.65 3.99 1rjiA5 VAL 5 H 0.04 0.10 -0.51 -0.55 8.24 7.33 1rjiA5 VAL 5 HA 0.07 0.14 0.79 -0.75 4.13 4.38 1rjiA5 VAL 5 HB 0.05 -0.09 0.06 -0.04 2.12 2.10 1rjiA5 VAL 5 HG13 0.04 0.02 -0.07 -0.04 0.97 0.91 1rjiA5 VAL 5 HG23 0.03 -0.05 0.02 -0.04 0.95 0.91 1rjiA5 ASN 6 H 0.13 0.20 0.12 -0.55 8.53 8.44 1rjiA5 ASN 6 HA 0.25 0.14 0.74 -0.75 4.76 5.13 1rjiA5 ASN 6 HB2 -0.08 0.06 0.14 -0.04 2.88 2.96 1rjiA5 ASN 6 HB3 0.27 0.03 0.06 -0.04 2.79 3.11 1rjiA5 ASN 6 HD21 0.18 0.08 0.04 -0.04 7.03 7.28 1rjiA5 ASN 6 HD22 0.07 -0.04 0.06 -0.04 7.74 7.79 1rjiA5 CYS 7 H -0.09 0.54 -0.04 -0.55 8.50 8.38 1rjiA5 CYS 7 HA -0.01 0.05 0.26 -0.75 4.58 4.12 1rjiA5 CYS 7 HB2 -0.01 -0.16 -0.06 -0.04 2.97 2.71 1rjiA5 CYS 7 HB3 0.01 0.19 -0.38 -0.04 2.97 2.75 1rjiA5 LYS 8 H -0.02 -0.04 0.12 -0.55 8.42 7.93 1rjiA5 LYS 8 HA -0.04 0.25 0.93 -0.75 4.32 4.71 1rjiA5 LYS 8 HB2 -0.02 -0.09 0.11 -0.04 1.87 1.83 1rjiA5 LYS 8 HB3 -0.03 0.04 0.06 -0.04 1.79 1.82 1rjiA5 LYS 8 HG2 -0.04 0.11 -0.37 -0.04 1.46 1.11 1rjiA5 LYS 8 HG3 -0.02 -0.02 -0.06 -0.04 1.46 1.31 1rjiA5 LYS 8 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1rjiA5 LYS 8 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.63 1rjiA5 LYS 8 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1rjiA5 LYS 8 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1rjiA5 THR 9 H -0.01 -0.06 0.17 -0.55 8.28 7.83 1rjiA5 THR 9 HA -0.01 0.33 0.89 -0.75 4.39 4.84 1rjiA5 THR 9 HB -0.01 -0.09 0.04 -0.04 4.32 4.22 1rjiA5 THR 9 HG23 -0.01 0.03 0.12 -0.04 1.22 1.32 1rjiA5 ASP 10 H -0.00 0.18 0.17 -0.55 8.40 8.20 1rjiA5 ASP 10 HA -0.00 0.26 0.57 -0.75 4.63 4.70 1rjiA5 ASP 10 HB2 -0.00 0.01 0.19 -0.04 2.71 2.87 1rjiA5 ASP 10 HB3 -0.00 -0.08 0.13 -0.04 2.70 2.71 1rjiA5 ARG 11 H -0.00 0.14 0.04 -0.55 8.46 8.08 1rjiA5 ARG 11 HA 0.00 0.06 0.43 -0.75 4.34 4.08 1rjiA5 ARG 11 HB2 -0.00 0.02 0.06 -0.04 1.90 1.93 1rjiA5 ARG 11 HB3 0.00 0.06 0.17 -0.04 1.80 2.00 1rjiA5 ARG 11 HG2 0.00 0.08 0.05 -0.04 1.67 1.75 1rjiA5 ARG 11 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 1rjiA5 ARG 11 HD2 -0.00 -0.07 0.08 -0.04 3.22 3.19 1rjiA5 ARG 11 HD3 -0.00 0.07 0.03 -0.04 3.22 3.28 1rjiA5 ASP 12 H -0.00 0.21 -1.12 -0.55 8.40 6.94 1rjiA5 ASP 12 HA 0.00 0.15 0.52 -0.75 4.63 4.54 1rjiA5 ASP 12 HB2 -0.01 0.28 0.14 -0.04 2.71 3.09 1rjiA5 ASP 12 HB3 -0.00 0.06 0.10 -0.04 2.70 2.82 1rjiA5 CYS 13 H 0.01 0.41 -0.15 -0.55 8.50 8.22 1rjiA5 CYS 13 HA 0.02 0.28 0.59 -0.75 4.58 4.72 1rjiA5 CYS 13 HB2 0.01 0.08 -0.12 -0.04 2.97 2.90 1rjiA5 CYS 13 HB3 0.01 -0.10 -0.03 -0.04 2.97 2.82 1rjiA5 VAL 14 H 0.01 0.29 -0.91 -0.55 8.24 7.09 1rjiA5 VAL 14 HA 0.01 0.14 0.43 -0.75 4.13 3.95 1rjiA5 VAL 14 HB 0.00 0.19 0.17 -0.04 2.12 2.44 1rjiA5 VAL 14 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 1rjiA5 VAL 14 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 1rjiA5 MET 15 H 0.01 0.12 -0.53 -0.55 8.47 7.53 1rjiA5 MET 15 HA 0.01 0.05 0.30 -0.75 4.52 4.12 1rjiA5 MET 15 HB2 0.02 0.01 -0.01 -0.04 2.15 2.13 1rjiA5 MET 15 HB3 0.02 0.02 0.02 -0.04 2.03 2.05 1rjiA5 MET 15 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 1rjiA5 MET 15 HG3 0.01 0.03 0.04 -0.04 2.56 2.61 1rjiA5 MET 15 HE3 0.03 0.01 0.04 -0.04 2.10 2.14 1rjiA5 CYS 16 H 0.02 0.55 -0.40 -0.55 8.50 8.11 1rjiA5 CYS 16 HA 0.02 0.12 0.57 -0.75 4.58 4.54 1rjiA5 CYS 16 HB2 0.02 -0.01 0.04 -0.04 2.97 2.98 1rjiA5 CYS 16 HB3 0.01 -0.06 0.01 -0.04 2.97 2.89 1rjiA5 GLY 17 H 0.01 0.24 -0.01 -0.55 8.43 8.11 1rjiA5 GLY 17 HA2 0.01 0.16 0.36 -0.51 4.01 4.03 1rjiA5 GLY 17 HA3 0.00 -0.11 0.26 -0.51 4.01 3.65 1rjiA5 LEU 18 H 0.00 0.17 0.01 -0.55 8.37 8.01 1rjiA5 LEU 18 HA 0.00 0.12 0.73 -0.75 4.35 4.45 1rjiA5 LEU 18 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1rjiA5 LEU 18 HB3 0.00 0.03 0.06 -0.04 1.64 1.70 1rjiA5 LEU 18 HG 0.00 0.00 0.14 -0.04 1.64 1.74 1rjiA5 LEU 18 HD13 0.00 0.01 0.06 -0.04 0.93 0.95 1rjiA5 LEU 18 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1rjiA5 GLY 19 H 0.00 0.28 -0.06 -0.55 8.43 8.11 1rjiA5 GLY 19 HA2 0.00 -0.07 0.23 -0.51 4.01 3.66 1rjiA5 GLY 19 HA3 0.00 0.20 0.71 -0.51 4.01 4.41 1rjiA5 ILE 20 H 0.00 0.14 -0.08 -0.55 8.25 7.76 1rjiA5 ILE 20 HA 0.00 0.25 0.77 -0.75 4.18 4.44 1rjiA5 ILE 20 HB 0.01 0.03 -0.15 -0.04 1.89 1.73 1rjiA5 ILE 20 HG12 0.01 -0.07 -0.34 -0.04 1.49 1.05 1rjiA5 ILE 20 HG13 0.01 0.19 -0.13 -0.04 1.21 1.24 1rjiA5 ILE 20 HG23 0.00 0.03 -0.19 -0.04 0.93 0.73 1rjiA5 ILE 20 HD13 0.00 0.04 -0.71 -0.04 0.88 0.17 1rjiA5 SER 21 H -0.00 0.21 0.08 -0.55 8.46 8.20 1rjiA5 SER 21 HA -0.00 0.04 0.60 -0.75 4.49 4.38 1rjiA5 SER 21 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.95 1rjiA5 SER 21 HB3 -0.00 0.06 -0.00 -0.04 3.93 3.94 1rjiA5 CYS 22 H -0.00 0.08 0.08 -0.55 8.50 8.11 1rjiA5 CYS 22 HA 0.01 0.21 0.78 -0.75 4.58 4.83 1rjiA5 CYS 22 HB2 -0.00 0.08 -0.28 -0.04 2.97 2.73 1rjiA5 CYS 22 HB3 -0.01 0.02 -0.19 -0.04 2.97 2.76 1rjiA5 LYS 23 H 0.02 0.78 0.15 -0.55 8.42 8.82 1rjiA5 LYS 23 HA 0.00 0.17 0.70 -0.75 4.32 4.44 1rjiA5 LYS 23 HB2 0.02 -0.15 0.13 -0.04 1.87 1.83 1rjiA5 LYS 23 HB3 0.01 0.02 -0.08 -0.04 1.79 1.70 1rjiA5 LYS 23 HG2 0.03 0.15 -0.29 -0.04 1.46 1.30 1rjiA5 LYS 23 HG3 0.07 0.16 -0.44 -0.04 1.46 1.20 1rjiA5 LYS 23 HD2 0.15 -0.07 -0.40 -0.04 1.69 1.32 1rjiA5 LYS 23 HD3 0.06 -0.15 -0.01 -0.04 1.68 1.54 1rjiA5 LYS 23 HE2 0.09 0.16 -0.13 -0.04 2.99 3.07 1rjiA5 LYS 23 HE3 0.15 0.00 -0.08 -0.04 2.99 3.02 1rjiA5 ASN 24 H 0.03 0.16 0.07 -0.55 8.53 8.24 1rjiA5 ASN 24 HA -0.01 0.06 0.34 -0.75 4.76 4.39 1rjiA5 ASN 24 HB2 0.03 -0.01 0.17 -0.04 2.88 3.02 1rjiA5 ASN 24 HB3 0.07 0.04 0.21 -0.04 2.79 3.07 1rjiA5 ASN 24 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 1rjiA5 ASN 24 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 1rjiA5 GLY 25 H -0.06 0.77 0.71 -0.55 8.43 9.30 1rjiA5 GLY 25 HA2 -0.17 0.17 0.46 -0.51 4.01 3.96 1rjiA5 GLY 25 HA3 -0.32 0.02 0.55 -0.51 4.01 3.74 1rjiA5 TYR 26 H -0.00 0.08 -0.63 -0.55 8.29 7.19 1rjiA5 TYR 26 HA -0.00 0.07 0.79 -0.75 4.56 4.66 1rjiA5 TYR 26 HB2 -0.01 -0.07 -0.21 -0.04 3.06 2.72 1rjiA5 TYR 26 HB3 -0.01 0.09 0.04 -0.04 2.98 3.06 1rjiA5 TYR 26 HD2 0.01 -0.04 -0.22 -0.04 7.15 6.86 1rjiA5 TYR 26 HE2 0.02 -0.06 -0.04 -0.04 6.85 6.72 1rjiA5 CYS 27 H 0.17 0.43 0.15 -0.55 8.50 8.70 1rjiA5 CYS 27 HA 0.04 0.03 0.57 -0.75 4.58 4.46 1rjiA5 CYS 27 HB2 0.05 0.23 0.16 -0.04 2.97 3.36 1rjiA5 CYS 27 HB3 0.00 -0.07 -0.06 -0.04 2.97 2.80 1rjiA5 GLN 28 H 0.00 0.34 0.24 -0.55 8.47 8.51 1rjiA5 GLN 28 HA -0.03 0.15 0.70 -0.75 4.36 4.43 1rjiA5 GLN 28 HB2 -0.00 0.13 0.18 -0.04 2.15 2.42 1rjiA5 GLN 28 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.94 1rjiA5 GLN 28 HG2 -0.01 0.00 -0.05 -0.04 2.40 2.30 1rjiA5 GLN 28 HG3 0.00 -0.03 -0.28 -0.04 2.39 2.04 1rjiA5 GLN 28 HE21 0.00 0.07 -0.62 -0.04 6.97 6.38 1rjiA5 GLN 28 HE22 -0.00 -0.02 -0.16 -0.04 7.69 7.47 1rjiA5 GLY 29 H -0.01 -0.00 0.00 -0.55 8.43 7.87 1rjiA5 GLY 29 HA2 -0.03 0.03 0.34 -0.51 4.01 3.84 1rjiA5 GLY 29 HA3 -0.02 0.12 0.43 -0.51 4.01 4.02 1rjiA5 CYS 30 H -0.01 0.13 -0.04 -0.55 8.50 8.03 1rjiA5 CYS 30 HA -0.00 0.12 0.43 -0.75 4.58 4.38 1rjiA5 CYS 30 HB2 0.00 -0.05 -0.32 -0.04 2.97 2.56 1rjiA5 CYS 30 HB3 0.00 -0.06 -0.16 -0.04 2.97 2.72 1rjiA5 THR 31 H 0.00 0.22 -0.08 -0.55 8.28 7.87 1rjiA5 THR 31 HA 0.00 0.26 0.60 -0.75 4.39 4.50 1rjiA5 THR 31 HB 0.00 0.03 0.06 -0.04 4.32 4.38 1rjiA5 THR 31 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12