============================================================================= 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 -8.785 8.408 0.367 -99.200 -91.000 TYR 26 0.840 -1.606 6.642 5.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjiA4 THR 1 HA 0.03 0.00 0.21 -0.75 4.39 3.88 1rjiA4 THR 1 HB 0.07 0.03 0.06 -0.04 4.32 4.43 1rjiA4 THR 1 HG23 0.11 -0.02 0.02 -0.04 1.22 1.28 1rjiA4 PRO 2 HA -0.00 0.06 0.44 -0.51 4.44 4.43 1rjiA4 PRO 2 HB2 -0.06 0.43 0.02 -0.04 2.28 2.62 1rjiA4 PRO 2 HB3 -0.02 -0.25 -0.27 -0.04 2.02 1.44 1rjiA4 PRO 2 HG2 -0.14 0.09 -0.08 -0.04 2.03 1.85 1rjiA4 PRO 2 HG3 -0.05 0.07 -0.18 -0.04 2.03 1.84 1rjiA4 PRO 2 HD2 -0.02 0.13 0.06 -0.04 3.68 3.81 1rjiA4 PRO 2 HD3 -0.01 0.05 0.11 -0.04 3.65 3.76 1rjiA4 TYR 3 H 0.09 0.39 -0.72 -0.55 8.29 7.50 1rjiA4 TYR 3 HA -0.16 0.18 0.74 -0.75 4.56 4.57 1rjiA4 TYR 3 HB2 -0.06 0.01 0.01 -0.04 3.06 2.99 1rjiA4 TYR 3 HB3 -0.09 0.01 -0.04 -0.04 2.98 2.82 1rjiA4 TYR 3 HD2 -0.09 -0.00 -0.04 -0.04 7.15 6.98 1rjiA4 TYR 3 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 1rjiA4 PRO 4 HA -0.00 0.15 0.55 -0.51 4.44 4.62 1rjiA4 PRO 4 HB2 0.03 0.01 0.13 -0.04 2.28 2.41 1rjiA4 PRO 4 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1rjiA4 PRO 4 HG2 0.03 0.08 -0.01 -0.04 2.03 2.09 1rjiA4 PRO 4 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1rjiA4 PRO 4 HD2 0.06 0.37 0.21 -0.04 3.68 4.28 1rjiA4 PRO 4 HD3 0.13 0.06 0.15 -0.04 3.65 3.95 1rjiA4 VAL 5 H 0.03 0.09 -0.51 -0.55 8.24 7.30 1rjiA4 VAL 5 HA 0.07 0.16 0.85 -0.75 4.13 4.46 1rjiA4 VAL 5 HB 0.05 -0.09 0.07 -0.04 2.12 2.11 1rjiA4 VAL 5 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 1rjiA4 VAL 5 HG23 0.03 -0.05 0.04 -0.04 0.95 0.93 1rjiA4 ASN 6 H 0.13 0.22 0.07 -0.55 8.53 8.40 1rjiA4 ASN 6 HA 0.28 0.13 0.73 -0.75 4.76 5.14 1rjiA4 ASN 6 HB2 -0.04 0.07 0.13 -0.04 2.88 3.01 1rjiA4 ASN 6 HB3 0.31 0.03 0.06 -0.04 2.79 3.15 1rjiA4 ASN 6 HD21 -0.00 -0.00 -0.17 -0.04 7.03 6.81 1rjiA4 ASN 6 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.63 1rjiA4 CYS 7 H -0.06 0.50 -0.13 -0.55 8.50 8.27 1rjiA4 CYS 7 HA -0.01 0.04 0.27 -0.75 4.58 4.14 1rjiA4 CYS 7 HB2 -0.00 -0.13 -0.04 -0.04 2.97 2.76 1rjiA4 CYS 7 HB3 0.02 0.19 -0.36 -0.04 2.97 2.78 1rjiA4 LYS 8 H -0.02 -0.02 0.14 -0.55 8.42 7.97 1rjiA4 LYS 8 HA -0.04 0.25 0.91 -0.75 4.32 4.68 1rjiA4 LYS 8 HB2 -0.02 -0.06 0.09 -0.04 1.87 1.84 1rjiA4 LYS 8 HB3 -0.02 0.04 0.07 -0.04 1.79 1.84 1rjiA4 LYS 8 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 1rjiA4 LYS 8 HG3 -0.04 0.05 -0.25 -0.04 1.46 1.19 1rjiA4 LYS 8 HD2 -0.01 -0.09 0.03 -0.04 1.69 1.57 1rjiA4 LYS 8 HD3 -0.01 0.00 0.02 -0.04 1.68 1.64 1rjiA4 LYS 8 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1rjiA4 LYS 8 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.89 1rjiA4 THR 9 H -0.01 -0.09 0.16 -0.55 8.28 7.80 1rjiA4 THR 9 HA -0.01 0.33 0.87 -0.75 4.39 4.82 1rjiA4 THR 9 HB -0.01 -0.06 0.18 -0.04 4.32 4.40 1rjiA4 THR 9 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 1rjiA4 ASP 10 H -0.00 0.18 0.16 -0.55 8.40 8.19 1rjiA4 ASP 10 HA 0.00 0.33 0.50 -0.75 4.63 4.71 1rjiA4 ASP 10 HB2 -0.00 -0.07 0.16 -0.04 2.71 2.75 1rjiA4 ASP 10 HB3 0.00 0.02 -0.13 -0.04 2.70 2.54 1rjiA4 ARG 11 H -0.00 0.13 0.02 -0.55 8.46 8.06 1rjiA4 ARG 11 HA 0.00 0.06 0.44 -0.75 4.34 4.09 1rjiA4 ARG 11 HB2 0.00 0.07 0.14 -0.04 1.90 2.07 1rjiA4 ARG 11 HB3 0.00 0.04 0.11 -0.04 1.80 1.90 1rjiA4 ARG 11 HG2 -0.00 -0.09 -0.04 -0.04 1.67 1.50 1rjiA4 ARG 11 HG3 -0.00 0.08 -0.02 -0.04 1.67 1.69 1rjiA4 ARG 11 HD2 -0.00 0.08 0.02 -0.04 3.22 3.28 1rjiA4 ARG 11 HD3 -0.00 -0.06 0.07 -0.04 3.22 3.19 1rjiA4 ASP 12 H 0.00 0.15 -1.02 -0.55 8.40 6.99 1rjiA4 ASP 12 HA 0.00 0.16 0.54 -0.75 4.63 4.57 1rjiA4 ASP 12 HB2 -0.00 0.12 0.16 -0.04 2.71 2.95 1rjiA4 ASP 12 HB3 -0.00 0.07 0.11 -0.04 2.70 2.84 1rjiA4 CYS 13 H 0.01 0.40 -0.16 -0.55 8.50 8.20 1rjiA4 CYS 13 HA 0.02 0.28 0.60 -0.75 4.58 4.72 1rjiA4 CYS 13 HB2 0.02 0.10 -0.08 -0.04 2.97 2.96 1rjiA4 CYS 13 HB3 0.02 -0.10 0.02 -0.04 2.97 2.87 1rjiA4 VAL 14 H 0.01 0.27 -0.94 -0.55 8.24 7.03 1rjiA4 VAL 14 HA 0.01 0.18 0.43 -0.75 4.13 3.99 1rjiA4 VAL 14 HB 0.01 0.27 0.17 -0.04 2.12 2.52 1rjiA4 VAL 14 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1rjiA4 VAL 14 HG23 0.01 -0.03 0.07 -0.04 0.95 0.96 1rjiA4 MET 15 H 0.01 0.10 -0.62 -0.55 8.47 7.42 1rjiA4 MET 15 HA 0.01 0.04 0.28 -0.75 4.52 4.09 1rjiA4 MET 15 HB2 0.02 0.01 -0.03 -0.04 2.15 2.11 1rjiA4 MET 15 HB3 0.02 0.02 0.03 -0.04 2.03 2.06 1rjiA4 MET 15 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 1rjiA4 MET 15 HG3 0.02 0.02 0.04 -0.04 2.56 2.59 1rjiA4 MET 15 HE3 0.01 0.00 0.01 -0.04 2.10 2.09 1rjiA4 CYS 16 H 0.02 0.58 -0.36 -0.55 8.50 8.19 1rjiA4 CYS 16 HA 0.01 0.14 0.57 -0.75 4.58 4.55 1rjiA4 CYS 16 HB2 0.02 0.19 0.10 -0.04 2.97 3.23 1rjiA4 CYS 16 HB3 0.01 -0.22 -0.10 -0.04 2.97 2.62 1rjiA4 GLY 17 H 0.01 0.18 -0.03 -0.55 8.43 8.05 1rjiA4 GLY 17 HA2 0.01 0.17 0.33 -0.51 4.01 4.00 1rjiA4 GLY 17 HA3 0.01 -0.07 0.24 -0.51 4.01 3.68 1rjiA4 LEU 18 H 0.00 0.27 0.03 -0.55 8.37 8.12 1rjiA4 LEU 18 HA 0.00 0.10 0.72 -0.75 4.35 4.42 1rjiA4 LEU 18 HB2 0.00 0.04 0.24 -0.04 1.64 1.88 1rjiA4 LEU 18 HB3 0.00 -0.01 0.10 -0.04 1.64 1.69 1rjiA4 LEU 18 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 1rjiA4 LEU 18 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1rjiA4 LEU 18 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 1rjiA4 GLY 19 H 0.00 0.28 -0.08 -0.55 8.43 8.09 1rjiA4 GLY 19 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 1rjiA4 GLY 19 HA3 0.00 0.22 0.78 -0.51 4.01 4.50 1rjiA4 ILE 20 H 0.00 0.19 -0.10 -0.55 8.25 7.80 1rjiA4 ILE 20 HA 0.00 0.19 0.84 -0.75 4.18 4.45 1rjiA4 ILE 20 HB 0.01 0.04 -0.03 -0.04 1.89 1.86 1rjiA4 ILE 20 HG12 0.01 -0.06 -0.31 -0.04 1.49 1.09 1rjiA4 ILE 20 HG13 0.01 0.22 -0.13 -0.04 1.21 1.27 1rjiA4 ILE 20 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1rjiA4 ILE 20 HD13 0.01 0.04 -0.68 -0.04 0.88 0.20 1rjiA4 SER 21 H 0.00 0.19 0.09 -0.55 8.46 8.19 1rjiA4 SER 21 HA 0.00 -0.01 0.40 -0.75 4.49 4.12 1rjiA4 SER 21 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.96 1rjiA4 SER 21 HB3 -0.00 0.08 -0.04 -0.04 3.93 3.93 1rjiA4 CYS 22 H -0.00 0.06 0.11 -0.55 8.50 8.12 1rjiA4 CYS 22 HA 0.01 0.24 0.90 -0.75 4.58 4.98 1rjiA4 CYS 22 HB2 -0.00 0.07 -0.38 -0.04 2.97 2.61 1rjiA4 CYS 22 HB3 -0.01 -0.03 -0.18 -0.04 2.97 2.71 1rjiA4 LYS 23 H 0.02 0.85 0.12 -0.55 8.42 8.86 1rjiA4 LYS 23 HA 0.00 0.15 0.64 -0.75 4.32 4.36 1rjiA4 LYS 23 HB2 0.02 -0.08 0.10 -0.04 1.87 1.86 1rjiA4 LYS 23 HB3 0.01 0.03 -0.14 -0.04 1.79 1.65 1rjiA4 LYS 23 HG2 0.10 -0.01 -0.37 -0.04 1.46 1.14 1rjiA4 LYS 23 HG3 0.09 -0.05 -0.16 -0.04 1.46 1.30 1rjiA4 LYS 23 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.49 1rjiA4 LYS 23 HD3 0.05 0.21 -0.17 -0.04 1.68 1.73 1rjiA4 LYS 23 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 1rjiA4 LYS 23 HE3 0.03 -0.12 -0.02 -0.04 2.99 2.84 1rjiA4 ASN 24 H 0.02 0.16 0.06 -0.55 8.53 8.23 1rjiA4 ASN 24 HA -0.03 0.07 0.36 -0.75 4.76 4.40 1rjiA4 ASN 24 HB2 0.02 -0.02 0.17 -0.04 2.88 3.01 1rjiA4 ASN 24 HB3 0.04 0.04 0.22 -0.04 2.79 3.04 1rjiA4 ASN 24 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 1rjiA4 ASN 24 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 1rjiA4 GLY 25 H -0.08 0.83 0.66 -0.55 8.43 9.29 1rjiA4 GLY 25 HA2 -0.18 0.22 0.46 -0.51 4.01 4.00 1rjiA4 GLY 25 HA3 -0.36 0.02 0.57 -0.51 4.01 3.73 1rjiA4 TYR 26 H -0.03 0.10 -0.54 -0.55 8.29 7.27 1rjiA4 TYR 26 HA -0.01 0.07 0.79 -0.75 4.56 4.66 1rjiA4 TYR 26 HB2 -0.03 -0.09 -0.20 -0.04 3.06 2.69 1rjiA4 TYR 26 HB3 -0.03 0.11 0.06 -0.04 2.98 3.08 1rjiA4 TYR 26 HD2 -0.00 -0.08 -0.17 -0.04 7.15 6.86 1rjiA4 TYR 26 HE2 0.01 -0.07 -0.03 -0.04 6.85 6.72 1rjiA4 CYS 27 H 0.16 0.45 0.18 -0.55 8.50 8.75 1rjiA4 CYS 27 HA 0.04 0.08 0.55 -0.75 4.58 4.50 1rjiA4 CYS 27 HB2 0.05 0.21 0.19 -0.04 2.97 3.38 1rjiA4 CYS 27 HB3 0.01 -0.13 -0.08 -0.04 2.97 2.73 1rjiA4 GLN 28 H 0.01 0.41 0.22 -0.55 8.47 8.56 1rjiA4 GLN 28 HA -0.01 0.15 0.66 -0.75 4.36 4.40 1rjiA4 GLN 28 HB2 0.00 0.13 0.09 -0.04 2.15 2.33 1rjiA4 GLN 28 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.88 1rjiA4 GLN 28 HG2 -0.00 0.01 -0.11 -0.04 2.40 2.26 1rjiA4 GLN 28 HG3 0.00 -0.02 -0.56 -0.04 2.39 1.77 1rjiA4 GLN 28 HE21 -0.00 0.13 -0.40 -0.04 6.97 6.65 1rjiA4 GLN 28 HE22 -0.00 -0.01 -0.10 -0.04 7.69 7.53 1rjiA4 GLY 29 H -0.00 0.02 -0.06 -0.55 8.43 7.84 1rjiA4 GLY 29 HA2 -0.01 0.11 0.42 -0.51 4.01 4.01 1rjiA4 GLY 29 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 1rjiA4 CYS 30 H -0.00 0.17 -0.05 -0.55 8.50 8.07 1rjiA4 CYS 30 HA 0.01 -0.07 0.23 -0.75 4.58 3.99 1rjiA4 CYS 30 HB2 0.01 -0.05 0.03 -0.04 2.97 2.92 1rjiA4 CYS 30 HB3 0.01 0.05 0.14 -0.04 2.97 3.13 1rjiA4 THR 31 H 0.01 0.03 0.08 -0.55 8.28 7.85 1rjiA4 THR 31 HA 0.00 0.18 0.52 -0.75 4.39 4.34 1rjiA4 THR 31 HB 0.00 0.13 0.06 -0.04 4.32 4.47 1rjiA4 THR 31 HG23 0.00 0.01 -0.16 -0.04 1.22 1.03