============================================================================= 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 -9.614 7.889 1.210 -99.200 -91.000 TYR 26 0.840 -2.093 6.474 5.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjiA16 THR 1 HA 0.04 0.01 0.16 -0.75 4.39 3.84 1rjiA16 THR 1 HB 0.11 -0.00 -0.06 -0.04 4.32 4.32 1rjiA16 THR 1 HG23 0.04 0.01 0.02 -0.04 1.22 1.24 1rjiA16 PRO 2 HA 0.03 0.04 0.41 -0.51 4.44 4.41 1rjiA16 PRO 2 HB2 -0.00 0.40 -0.07 -0.04 2.28 2.57 1rjiA16 PRO 2 HB3 0.02 -0.22 -0.32 -0.04 2.02 1.45 1rjiA16 PRO 2 HG2 0.00 0.06 -0.06 -0.04 2.03 1.99 1rjiA16 PRO 2 HG3 0.01 0.11 -0.12 -0.04 2.03 1.99 1rjiA16 PRO 2 HD2 0.06 0.10 0.05 -0.04 3.68 3.85 1rjiA16 PRO 2 HD3 0.03 0.07 0.07 -0.04 3.65 3.78 1rjiA16 TYR 3 H 0.12 0.42 -0.70 -0.55 8.29 7.57 1rjiA16 TYR 3 HA -0.12 0.18 0.75 -0.75 4.56 4.62 1rjiA16 TYR 3 HB2 -0.04 -0.01 -0.03 -0.04 3.06 2.93 1rjiA16 TYR 3 HB3 -0.06 0.03 0.00 -0.04 2.98 2.91 1rjiA16 TYR 3 HD2 -0.07 -0.00 -0.10 -0.04 7.15 6.94 1rjiA16 TYR 3 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 1rjiA16 PRO 4 HA 0.01 0.15 0.57 -0.51 4.44 4.65 1rjiA16 PRO 4 HB2 0.04 0.01 0.14 -0.04 2.28 2.42 1rjiA16 PRO 4 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 1rjiA16 PRO 4 HG2 0.04 0.08 -0.02 -0.04 2.03 2.09 1rjiA16 PRO 4 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 1rjiA16 PRO 4 HD2 0.07 0.38 0.19 -0.04 3.68 4.27 1rjiA16 PRO 4 HD3 0.14 0.05 0.15 -0.04 3.65 3.95 1rjiA16 VAL 5 H 0.04 0.10 -0.50 -0.55 8.24 7.33 1rjiA16 VAL 5 HA 0.07 0.16 0.85 -0.75 4.13 4.45 1rjiA16 VAL 5 HB 0.06 -0.10 0.06 -0.04 2.12 2.10 1rjiA16 VAL 5 HG13 0.04 0.02 -0.07 -0.04 0.97 0.91 1rjiA16 VAL 5 HG23 0.04 -0.05 0.02 -0.04 0.95 0.93 1rjiA16 ASN 6 H 0.12 0.21 0.08 -0.55 8.53 8.41 1rjiA16 ASN 6 HA 0.25 0.14 0.73 -0.75 4.76 5.12 1rjiA16 ASN 6 HB2 -0.06 0.06 0.14 -0.04 2.88 2.98 1rjiA16 ASN 6 HB3 0.29 0.03 0.06 -0.04 2.79 3.13 1rjiA16 ASN 6 HD21 0.16 0.07 0.01 -0.04 7.03 7.23 1rjiA16 ASN 6 HD22 0.07 -0.03 0.05 -0.04 7.74 7.79 1rjiA16 CYS 7 H -0.08 0.53 -0.06 -0.55 8.50 8.34 1rjiA16 CYS 7 HA -0.01 0.05 0.27 -0.75 4.58 4.13 1rjiA16 CYS 7 HB2 -0.00 -0.16 -0.06 -0.04 2.97 2.71 1rjiA16 CYS 7 HB3 0.01 0.20 -0.39 -0.04 2.97 2.75 1rjiA16 LYS 8 H -0.02 -0.05 0.13 -0.55 8.42 7.93 1rjiA16 LYS 8 HA -0.04 0.25 0.92 -0.75 4.32 4.69 1rjiA16 LYS 8 HB2 -0.02 -0.08 0.11 -0.04 1.87 1.84 1rjiA16 LYS 8 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 1rjiA16 LYS 8 HG2 -0.05 0.09 -0.01 -0.04 1.46 1.46 1rjiA16 LYS 8 HG3 -0.04 -0.02 -0.18 -0.04 1.46 1.18 1rjiA16 LYS 8 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1rjiA16 LYS 8 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1rjiA16 LYS 8 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1rjiA16 LYS 8 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1rjiA16 THR 9 H -0.01 -0.08 0.17 -0.55 8.28 7.81 1rjiA16 THR 9 HA -0.01 0.33 0.89 -0.75 4.39 4.84 1rjiA16 THR 9 HB -0.00 -0.10 0.04 -0.04 4.32 4.21 1rjiA16 THR 9 HG23 -0.01 0.04 0.12 -0.04 1.22 1.33 1rjiA16 ASP 10 H -0.00 0.18 0.18 -0.55 8.40 8.21 1rjiA16 ASP 10 HA 0.00 0.26 0.58 -0.75 4.63 4.72 1rjiA16 ASP 10 HB2 0.00 0.05 -0.02 -0.04 2.71 2.70 1rjiA16 ASP 10 HB3 0.00 0.03 0.13 -0.04 2.70 2.82 1rjiA16 ARG 11 H 0.00 0.13 0.03 -0.55 8.46 8.07 1rjiA16 ARG 11 HA 0.00 0.07 0.45 -0.75 4.34 4.12 1rjiA16 ARG 11 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 1rjiA16 ARG 11 HB3 0.00 0.07 0.15 -0.04 1.80 1.98 1rjiA16 ARG 11 HG2 0.00 0.06 0.06 -0.04 1.67 1.75 1rjiA16 ARG 11 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 1rjiA16 ARG 11 HD2 0.00 -0.06 0.06 -0.04 3.22 3.18 1rjiA16 ARG 11 HD3 0.00 0.05 0.02 -0.04 3.22 3.26 1rjiA16 ASP 12 H 0.00 0.18 -1.08 -0.55 8.40 6.96 1rjiA16 ASP 12 HA 0.00 0.15 0.53 -0.75 4.63 4.56 1rjiA16 ASP 12 HB2 -0.00 0.22 0.14 -0.04 2.71 3.03 1rjiA16 ASP 12 HB3 -0.00 0.07 0.10 -0.04 2.70 2.83 1rjiA16 CYS 13 H 0.01 0.38 -0.19 -0.55 8.50 8.15 1rjiA16 CYS 13 HA 0.02 0.29 0.59 -0.75 4.58 4.72 1rjiA16 CYS 13 HB2 0.02 0.08 -0.12 -0.04 2.97 2.90 1rjiA16 CYS 13 HB3 0.02 -0.10 -0.02 -0.04 2.97 2.83 1rjiA16 VAL 14 H 0.01 0.28 -0.91 -0.55 8.24 7.07 1rjiA16 VAL 14 HA 0.01 0.16 0.44 -0.75 4.13 3.98 1rjiA16 VAL 14 HB 0.01 0.20 0.17 -0.04 2.12 2.45 1rjiA16 VAL 14 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 1rjiA16 VAL 14 HG23 0.01 -0.02 0.07 -0.04 0.95 0.97 1rjiA16 MET 15 H 0.01 0.12 -0.51 -0.55 8.47 7.55 1rjiA16 MET 15 HA 0.01 0.05 0.30 -0.75 4.52 4.12 1rjiA16 MET 15 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 1rjiA16 MET 15 HB3 0.02 0.05 -0.09 -0.04 2.03 1.97 1rjiA16 MET 15 HG2 0.02 0.02 0.03 -0.04 2.63 2.65 1rjiA16 MET 15 HG3 0.01 -0.03 0.03 -0.04 2.56 2.53 1rjiA16 MET 15 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1rjiA16 CYS 16 H 0.02 0.53 -0.41 -0.55 8.50 8.09 1rjiA16 CYS 16 HA 0.02 0.15 0.58 -0.75 4.58 4.57 1rjiA16 CYS 16 HB2 0.03 -0.02 0.05 -0.04 2.97 2.99 1rjiA16 CYS 16 HB3 0.02 -0.07 0.02 -0.04 2.97 2.90 1rjiA16 GLY 17 H 0.01 0.25 0.00 -0.55 8.43 8.15 1rjiA16 GLY 17 HA2 0.01 0.17 0.39 -0.51 4.01 4.06 1rjiA16 GLY 17 HA3 0.01 -0.11 0.25 -0.51 4.01 3.64 1rjiA16 LEU 18 H 0.01 0.17 0.01 -0.55 8.37 8.01 1rjiA16 LEU 18 HA 0.01 0.12 0.71 -0.75 4.35 4.44 1rjiA16 LEU 18 HB2 0.00 0.00 0.19 -0.04 1.64 1.80 1rjiA16 LEU 18 HB3 0.00 0.01 0.11 -0.04 1.64 1.73 1rjiA16 LEU 18 HG 0.00 0.04 -0.03 -0.04 1.64 1.61 1rjiA16 LEU 18 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1rjiA16 LEU 18 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1rjiA16 GLY 19 H 0.01 0.29 -0.07 -0.55 8.43 8.11 1rjiA16 GLY 19 HA2 0.00 -0.06 0.23 -0.51 4.01 3.67 1rjiA16 GLY 19 HA3 0.00 0.19 0.72 -0.51 4.01 4.42 1rjiA16 ILE 20 H 0.01 0.15 -0.06 -0.55 8.25 7.79 1rjiA16 ILE 20 HA 0.01 0.25 0.76 -0.75 4.18 4.44 1rjiA16 ILE 20 HB 0.01 0.02 -0.15 -0.04 1.89 1.73 1rjiA16 ILE 20 HG12 0.01 -0.06 -0.33 -0.04 1.49 1.07 1rjiA16 ILE 20 HG13 0.02 0.19 -0.11 -0.04 1.21 1.27 1rjiA16 ILE 20 HG23 0.02 0.04 -0.16 -0.04 0.93 0.78 1rjiA16 ILE 20 HD13 0.01 0.03 -0.69 -0.04 0.88 0.20 1rjiA16 SER 21 H 0.01 0.18 0.09 -0.55 8.46 8.19 1rjiA16 SER 21 HA 0.00 0.06 0.66 -0.75 4.49 4.46 1rjiA16 SER 21 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1rjiA16 SER 21 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 1rjiA16 CYS 22 H 0.00 0.09 0.06 -0.55 8.50 8.10 1rjiA16 CYS 22 HA 0.01 0.21 0.76 -0.75 4.58 4.81 1rjiA16 CYS 22 HB2 -0.00 0.06 -0.32 -0.04 2.97 2.67 1rjiA16 CYS 22 HB3 -0.01 0.03 -0.18 -0.04 2.97 2.76 1rjiA16 LYS 23 H 0.02 0.87 0.18 -0.55 8.42 8.94 1rjiA16 LYS 23 HA 0.00 0.15 0.64 -0.75 4.32 4.36 1rjiA16 LYS 23 HB2 0.02 0.09 -0.16 -0.04 1.87 1.78 1rjiA16 LYS 23 HB3 0.04 -0.00 -0.01 -0.04 1.79 1.78 1rjiA16 LYS 23 HG2 0.01 0.08 -0.01 -0.04 1.46 1.49 1rjiA16 LYS 23 HG3 0.01 -0.09 0.08 -0.04 1.46 1.41 1rjiA16 LYS 23 HD2 0.01 -0.01 -0.23 -0.04 1.69 1.41 1rjiA16 LYS 23 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 1rjiA16 LYS 23 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1rjiA16 LYS 23 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1rjiA16 ASN 24 H 0.02 0.16 0.06 -0.55 8.53 8.23 1rjiA16 ASN 24 HA -0.03 0.06 0.35 -0.75 4.76 4.39 1rjiA16 ASN 24 HB2 0.01 -0.01 0.16 -0.04 2.88 3.00 1rjiA16 ASN 24 HB3 0.05 0.04 0.19 -0.04 2.79 3.02 1rjiA16 ASN 24 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 1rjiA16 ASN 24 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.72 1rjiA16 GLY 25 H -0.08 0.78 0.68 -0.55 8.43 9.27 1rjiA16 GLY 25 HA2 -0.18 0.19 0.45 -0.51 4.01 3.96 1rjiA16 GLY 25 HA3 -0.36 0.01 0.53 -0.51 4.01 3.69 1rjiA16 TYR 26 H -0.03 0.08 -0.66 -0.55 8.29 7.13 1rjiA16 TYR 26 HA -0.01 0.08 0.78 -0.75 4.56 4.65 1rjiA16 TYR 26 HB2 -0.05 -0.07 -0.21 -0.04 3.06 2.69 1rjiA16 TYR 26 HB3 -0.04 0.10 0.04 -0.04 2.98 3.03 1rjiA16 TYR 26 HD2 -0.03 -0.05 -0.18 -0.04 7.15 6.85 1rjiA16 TYR 26 HE2 -0.01 -0.07 -0.04 -0.04 6.85 6.69 1rjiA16 CYS 27 H 0.16 0.44 0.16 -0.55 8.50 8.72 1rjiA16 CYS 27 HA 0.04 0.04 0.55 -0.75 4.58 4.46 1rjiA16 CYS 27 HB2 0.06 0.23 0.17 -0.04 2.97 3.39 1rjiA16 CYS 27 HB3 0.03 -0.07 -0.09 -0.04 2.97 2.80 1rjiA16 GLN 28 H 0.02 0.30 0.24 -0.55 8.47 8.48 1rjiA16 GLN 28 HA 0.01 0.15 0.70 -0.75 4.36 4.46 1rjiA16 GLN 28 HB2 0.01 0.17 0.18 -0.04 2.15 2.47 1rjiA16 GLN 28 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 1rjiA16 GLN 28 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 1rjiA16 GLN 28 HG3 0.01 -0.03 -0.24 -0.04 2.39 2.09 1rjiA16 GLN 28 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 1rjiA16 GLN 28 HE22 0.00 0.02 -0.05 -0.04 7.69 7.63 1rjiA16 GLY 29 H 0.01 0.00 0.01 -0.55 8.43 7.91 1rjiA16 GLY 29 HA2 0.01 0.03 0.35 -0.51 4.01 3.88 1rjiA16 GLY 29 HA3 0.01 0.11 0.41 -0.51 4.01 4.03 1rjiA16 CYS 30 H 0.02 0.13 -0.05 -0.55 8.50 8.05 1rjiA16 CYS 30 HA 0.01 0.10 0.43 -0.75 4.58 4.37 1rjiA16 CYS 30 HB2 0.01 -0.06 -0.32 -0.04 2.97 2.56 1rjiA16 CYS 30 HB3 0.02 -0.07 -0.14 -0.04 2.97 2.73 1rjiA16 THR 31 H 0.01 0.21 -0.09 -0.55 8.28 7.86 1rjiA16 THR 31 HA 0.01 0.24 0.58 -0.75 4.39 4.47 1rjiA16 THR 31 HB 0.01 0.03 0.07 -0.04 4.32 4.38 1rjiA16 THR 31 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13