============================================================================= 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 -9.045 8.323 0.796 -99.200 -91.000 TYR 26 0.840 -1.733 6.581 5.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjiA17 THR 1 HA 0.01 -0.02 0.16 -0.75 4.39 3.79 1rjiA17 THR 1 HB 0.00 0.00 -0.05 -0.04 4.32 4.23 1rjiA17 THR 1 HG23 -0.03 0.00 0.02 -0.04 1.22 1.17 1rjiA17 PRO 2 HA 0.06 0.05 0.43 -0.51 4.44 4.46 1rjiA17 PRO 2 HB2 0.06 0.41 -0.14 -0.04 2.28 2.57 1rjiA17 PRO 2 HB3 0.05 -0.22 -0.25 -0.04 2.02 1.55 1rjiA17 PRO 2 HG2 0.06 0.09 -0.09 -0.04 2.03 2.05 1rjiA17 PRO 2 HG3 0.04 0.06 -0.14 -0.04 2.03 1.95 1rjiA17 PRO 2 HD2 0.03 0.11 0.05 -0.04 3.68 3.83 1rjiA17 PRO 2 HD3 0.02 0.06 0.08 -0.04 3.65 3.76 1rjiA17 TYR 3 H 0.13 0.37 -0.74 -0.55 8.29 7.50 1rjiA17 TYR 3 HA -0.10 0.18 0.75 -0.75 4.56 4.63 1rjiA17 TYR 3 HB2 -0.04 -0.03 -0.03 -0.04 3.06 2.92 1rjiA17 TYR 3 HB3 -0.06 0.04 0.01 -0.04 2.98 2.94 1rjiA17 TYR 3 HD2 -0.06 0.03 -0.07 -0.04 7.15 7.01 1rjiA17 TYR 3 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1rjiA17 PRO 4 HA -0.08 0.15 0.57 -0.51 4.44 4.57 1rjiA17 PRO 4 HB2 0.02 0.01 0.13 -0.04 2.28 2.40 1rjiA17 PRO 4 HB3 0.02 0.01 0.06 -0.04 2.02 2.06 1rjiA17 PRO 4 HG2 0.04 0.08 -0.02 -0.04 2.03 2.10 1rjiA17 PRO 4 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 1rjiA17 PRO 4 HD2 0.07 0.38 0.18 -0.04 3.68 4.26 1rjiA17 PRO 4 HD3 0.16 0.04 0.14 -0.04 3.65 3.95 1rjiA17 VAL 5 H 0.04 0.09 -0.51 -0.55 8.24 7.32 1rjiA17 VAL 5 HA 0.07 0.15 0.83 -0.75 4.13 4.41 1rjiA17 VAL 5 HB 0.07 -0.11 0.05 -0.04 2.12 2.09 1rjiA17 VAL 5 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 1rjiA17 VAL 5 HG23 0.05 -0.05 0.02 -0.04 0.95 0.93 1rjiA17 ASN 6 H 0.11 0.21 0.11 -0.55 8.53 8.41 1rjiA17 ASN 6 HA 0.22 0.17 0.71 -0.75 4.76 5.11 1rjiA17 ASN 6 HB2 0.22 0.03 0.04 -0.04 2.88 3.13 1rjiA17 ASN 6 HB3 0.06 -0.05 0.06 -0.04 2.79 2.82 1rjiA17 ASN 6 HD21 -0.02 -0.07 -0.35 -0.04 7.03 6.54 1rjiA17 ASN 6 HD22 -0.08 -0.04 -0.09 -0.04 7.74 7.49 1rjiA17 CYS 7 H -0.09 0.56 -0.00 -0.55 8.50 8.42 1rjiA17 CYS 7 HA -0.02 0.05 0.25 -0.75 4.58 4.10 1rjiA17 CYS 7 HB2 -0.00 -0.17 -0.08 -0.04 2.97 2.68 1rjiA17 CYS 7 HB3 0.01 0.21 -0.41 -0.04 2.97 2.73 1rjiA17 LYS 8 H -0.02 -0.05 0.12 -0.55 8.42 7.92 1rjiA17 LYS 8 HA -0.05 0.25 0.92 -0.75 4.32 4.69 1rjiA17 LYS 8 HB2 -0.02 -0.09 0.11 -0.04 1.87 1.83 1rjiA17 LYS 8 HB3 -0.03 0.03 0.03 -0.04 1.79 1.77 1rjiA17 LYS 8 HG2 -0.05 0.04 -0.38 -0.04 1.46 1.03 1rjiA17 LYS 8 HG3 -0.03 -0.00 -0.05 -0.04 1.46 1.34 1rjiA17 LYS 8 HD2 -0.04 0.01 0.05 -0.04 1.69 1.67 1rjiA17 LYS 8 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.62 1rjiA17 LYS 8 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1rjiA17 LYS 8 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1rjiA17 THR 9 H -0.01 -0.07 0.17 -0.55 8.28 7.81 1rjiA17 THR 9 HA -0.01 0.32 0.88 -0.75 4.39 4.83 1rjiA17 THR 9 HB -0.00 -0.02 0.19 -0.04 4.32 4.44 1rjiA17 THR 9 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.14 1rjiA17 ASP 10 H -0.00 0.18 0.18 -0.55 8.40 8.21 1rjiA17 ASP 10 HA 0.01 0.23 0.56 -0.75 4.63 4.68 1rjiA17 ASP 10 HB2 0.00 -0.07 0.22 -0.04 2.71 2.82 1rjiA17 ASP 10 HB3 0.00 0.02 0.01 -0.04 2.70 2.70 1rjiA17 ARG 11 H 0.00 0.13 0.05 -0.55 8.46 8.09 1rjiA17 ARG 11 HA 0.01 0.06 0.44 -0.75 4.34 4.10 1rjiA17 ARG 11 HB2 0.00 -0.01 0.09 -0.04 1.90 1.95 1rjiA17 ARG 11 HB3 0.00 0.06 0.15 -0.04 1.80 1.98 1rjiA17 ARG 11 HG2 0.00 0.07 0.06 -0.04 1.67 1.76 1rjiA17 ARG 11 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 1rjiA17 ARG 11 HD2 0.00 -0.07 0.06 -0.04 3.22 3.17 1rjiA17 ARG 11 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 1rjiA17 ASP 12 H 0.00 0.19 -1.08 -0.55 8.40 6.97 1rjiA17 ASP 12 HA 0.00 0.16 0.53 -0.75 4.63 4.56 1rjiA17 ASP 12 HB2 -0.00 0.12 0.13 -0.04 2.71 2.92 1rjiA17 ASP 12 HB3 -0.00 0.05 0.10 -0.04 2.70 2.81 1rjiA17 CYS 13 H 0.01 0.39 -0.21 -0.55 8.50 8.14 1rjiA17 CYS 13 HA 0.02 0.30 0.61 -0.75 4.58 4.76 1rjiA17 CYS 13 HB2 0.02 0.08 -0.14 -0.04 2.97 2.88 1rjiA17 CYS 13 HB3 0.02 -0.10 -0.02 -0.04 2.97 2.83 1rjiA17 VAL 14 H 0.01 0.30 -0.86 -0.55 8.24 7.14 1rjiA17 VAL 14 HA 0.01 0.17 0.43 -0.75 4.13 3.99 1rjiA17 VAL 14 HB 0.01 0.26 0.17 -0.04 2.12 2.51 1rjiA17 VAL 14 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 1rjiA17 VAL 14 HG23 0.01 -0.02 0.08 -0.04 0.95 0.97 1rjiA17 MET 15 H 0.02 0.11 -0.53 -0.55 8.47 7.51 1rjiA17 MET 15 HA 0.01 0.05 0.29 -0.75 4.52 4.12 1rjiA17 MET 15 HB2 0.02 0.01 -0.03 -0.04 2.15 2.11 1rjiA17 MET 15 HB3 0.02 0.02 0.04 -0.04 2.03 2.07 1rjiA17 MET 15 HG2 0.01 -0.00 0.02 -0.04 2.63 2.62 1rjiA17 MET 15 HG3 0.01 -0.07 0.02 -0.04 2.56 2.48 1rjiA17 MET 15 HE3 0.01 -0.01 0.06 -0.04 2.10 2.12 1rjiA17 CYS 16 H 0.02 0.54 -0.39 -0.55 8.50 8.13 1rjiA17 CYS 16 HA 0.02 0.14 0.58 -0.75 4.58 4.57 1rjiA17 CYS 16 HB2 0.03 -0.02 0.04 -0.04 2.97 2.99 1rjiA17 CYS 16 HB3 0.02 -0.07 0.02 -0.04 2.97 2.90 1rjiA17 GLY 17 H 0.01 0.22 -0.01 -0.55 8.43 8.12 1rjiA17 GLY 17 HA2 0.01 0.18 0.36 -0.51 4.01 4.05 1rjiA17 GLY 17 HA3 0.01 -0.10 0.26 -0.51 4.01 3.67 1rjiA17 LEU 18 H 0.01 0.19 0.02 -0.55 8.37 8.04 1rjiA17 LEU 18 HA 0.01 0.12 0.72 -0.75 4.35 4.44 1rjiA17 LEU 18 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1rjiA17 LEU 18 HB3 0.01 0.03 0.07 -0.04 1.64 1.70 1rjiA17 LEU 18 HG 0.01 0.00 0.15 -0.04 1.64 1.75 1rjiA17 LEU 18 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1rjiA17 LEU 18 HD23 0.00 0.00 0.05 -0.04 0.89 0.91 1rjiA17 GLY 19 H 0.01 0.28 -0.06 -0.55 8.43 8.11 1rjiA17 GLY 19 HA2 0.01 -0.07 0.24 -0.51 4.01 3.67 1rjiA17 GLY 19 HA3 0.01 0.20 0.72 -0.51 4.01 4.42 1rjiA17 ILE 20 H 0.01 0.13 -0.08 -0.55 8.25 7.76 1rjiA17 ILE 20 HA 0.01 0.26 0.75 -0.75 4.18 4.44 1rjiA17 ILE 20 HB 0.02 0.04 -0.16 -0.04 1.89 1.74 1rjiA17 ILE 20 HG12 0.01 -0.06 -0.33 -0.04 1.49 1.08 1rjiA17 ILE 20 HG13 0.02 0.19 -0.12 -0.04 1.21 1.26 1rjiA17 ILE 20 HG23 0.02 0.04 -0.17 -0.04 0.93 0.78 1rjiA17 ILE 20 HD13 0.01 0.03 -0.69 -0.04 0.88 0.19 1rjiA17 SER 21 H 0.02 0.19 0.07 -0.55 8.46 8.19 1rjiA17 SER 21 HA 0.01 0.08 0.73 -0.75 4.49 4.56 1rjiA17 SER 21 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 1rjiA17 SER 21 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 1rjiA17 CYS 22 H 0.01 0.10 0.05 -0.55 8.50 8.12 1rjiA17 CYS 22 HA 0.03 0.23 0.84 -0.75 4.58 4.92 1rjiA17 CYS 22 HB2 0.00 0.08 -0.32 -0.04 2.97 2.69 1rjiA17 CYS 22 HB3 -0.00 0.03 -0.19 -0.04 2.97 2.77 1rjiA17 LYS 23 H 0.05 0.82 0.14 -0.55 8.42 8.87 1rjiA17 LYS 23 HA 0.02 0.16 0.64 -0.75 4.32 4.38 1rjiA17 LYS 23 HB2 0.04 -0.09 0.11 -0.04 1.87 1.89 1rjiA17 LYS 23 HB3 0.05 0.03 -0.11 -0.04 1.79 1.71 1rjiA17 LYS 23 HG2 0.12 0.04 -0.45 -0.04 1.46 1.13 1rjiA17 LYS 23 HG3 0.12 -0.04 -0.18 -0.04 1.46 1.31 1rjiA17 LYS 23 HD2 0.06 -0.08 -0.06 -0.04 1.69 1.58 1rjiA17 LYS 23 HD3 0.07 0.14 -0.34 -0.04 1.68 1.51 1rjiA17 LYS 23 HE2 0.13 0.04 -0.10 -0.04 2.99 3.02 1rjiA17 LYS 23 HE3 0.13 -0.09 -0.09 -0.04 2.99 2.90 1rjiA17 ASN 24 H 0.04 0.16 0.06 -0.55 8.53 8.25 1rjiA17 ASN 24 HA -0.01 0.07 0.35 -0.75 4.76 4.42 1rjiA17 ASN 24 HB2 0.03 -0.02 0.17 -0.04 2.88 3.02 1rjiA17 ASN 24 HB3 0.06 0.04 0.22 -0.04 2.79 3.07 1rjiA17 ASN 24 HD21 0.03 0.01 0.06 -0.04 7.03 7.09 1rjiA17 ASN 24 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1rjiA17 GLY 25 H -0.06 0.82 0.66 -0.55 8.43 9.30 1rjiA17 GLY 25 HA2 -0.17 0.17 0.45 -0.51 4.01 3.95 1rjiA17 GLY 25 HA3 -0.33 0.02 0.57 -0.51 4.01 3.76 1rjiA17 TYR 26 H -0.00 0.06 -0.62 -0.55 8.29 7.18 1rjiA17 TYR 26 HA -0.01 0.10 0.80 -0.75 4.56 4.69 1rjiA17 TYR 26 HB2 -0.02 -0.08 -0.21 -0.04 3.06 2.71 1rjiA17 TYR 26 HB3 -0.02 0.08 0.06 -0.04 2.98 3.07 1rjiA17 TYR 26 HD2 -0.03 -0.03 -0.21 -0.04 7.15 6.83 1rjiA17 TYR 26 HE2 -0.04 -0.06 -0.05 -0.04 6.85 6.66 1rjiA17 CYS 27 H 0.19 0.44 0.16 -0.55 8.50 8.74 1rjiA17 CYS 27 HA 0.06 0.05 0.61 -0.75 4.58 4.55 1rjiA17 CYS 27 HB2 0.08 0.22 0.16 -0.04 2.97 3.39 1rjiA17 CYS 27 HB3 0.06 -0.08 -0.05 -0.04 2.97 2.85 1rjiA17 GLN 28 H 0.04 0.46 0.30 -0.55 8.47 8.72 1rjiA17 GLN 28 HA 0.05 0.14 0.69 -0.75 4.36 4.48 1rjiA17 GLN 28 HB2 0.03 0.14 0.14 -0.04 2.15 2.42 1rjiA17 GLN 28 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 1rjiA17 GLN 28 HG2 0.03 0.01 -0.05 -0.04 2.40 2.35 1rjiA17 GLN 28 HG3 0.03 -0.03 -0.35 -0.04 2.39 2.00 1rjiA17 GLN 28 HE21 0.02 0.00 -0.47 -0.04 6.97 6.47 1rjiA17 GLN 28 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 1rjiA17 GLY 29 H 0.03 -0.00 0.01 -0.55 8.43 7.92 1rjiA17 GLY 29 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 1rjiA17 GLY 29 HA3 0.02 0.14 0.47 -0.51 4.01 4.12 1rjiA17 CYS 30 H 0.02 0.12 -0.04 -0.55 8.50 8.06 1rjiA17 CYS 30 HA 0.01 0.12 0.44 -0.75 4.58 4.41 1rjiA17 CYS 30 HB2 0.01 -0.03 -0.26 -0.04 2.97 2.65 1rjiA17 CYS 30 HB3 0.02 -0.05 -0.14 -0.04 2.97 2.76 1rjiA17 THR 31 H 0.01 0.27 -0.09 -0.55 8.28 7.92 1rjiA17 THR 31 HA 0.01 0.26 0.64 -0.75 4.39 4.55 1rjiA17 THR 31 HB 0.01 0.10 -0.11 -0.04 4.32 4.27 1rjiA17 THR 31 HG23 0.01 0.03 0.02 -0.04 1.22 1.23