============================================================================= 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 -9.024 8.015 -0.250 -99.200 -91.000 TYR 26 0.840 -1.516 6.559 5.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjiA1 THR 1 HA 0.05 0.01 0.18 -0.75 4.39 3.87 1rjiA1 THR 1 HB 0.14 0.00 -0.04 -0.04 4.32 4.38 1rjiA1 THR 1 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1rjiA1 PRO 2 HA 0.04 0.06 0.43 -0.51 4.44 4.46 1rjiA1 PRO 2 HB2 -0.00 0.29 -0.33 -0.04 2.28 2.19 1rjiA1 PRO 2 HB3 0.02 -0.21 -0.19 -0.04 2.02 1.61 1rjiA1 PRO 2 HG2 0.00 0.13 -0.13 -0.04 2.03 2.00 1rjiA1 PRO 2 HG3 0.02 -0.02 -0.15 -0.04 2.03 1.83 1rjiA1 PRO 2 HD2 0.09 0.11 0.04 -0.04 3.68 3.89 1rjiA1 PRO 2 HD3 0.04 0.09 0.07 -0.04 3.65 3.81 1rjiA1 TYR 3 H 0.15 0.33 -0.73 -0.55 8.29 7.49 1rjiA1 TYR 3 HA -0.08 0.18 0.69 -0.75 4.56 4.59 1rjiA1 TYR 3 HB2 -0.03 0.00 0.01 -0.04 3.06 2.99 1rjiA1 TYR 3 HB3 -0.06 0.02 -0.02 -0.04 2.98 2.88 1rjiA1 TYR 3 HD2 -0.05 -0.01 -0.08 -0.04 7.15 6.96 1rjiA1 TYR 3 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.73 1rjiA1 PRO 4 HA -0.02 0.15 0.55 -0.51 4.44 4.61 1rjiA1 PRO 4 HB2 0.04 0.01 0.14 -0.04 2.28 2.42 1rjiA1 PRO 4 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 1rjiA1 PRO 4 HG2 0.04 0.08 -0.03 -0.04 2.03 2.08 1rjiA1 PRO 4 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 1rjiA1 PRO 4 HD2 0.08 0.33 0.15 -0.04 3.68 4.19 1rjiA1 PRO 4 HD3 0.14 0.05 0.14 -0.04 3.65 3.95 1rjiA1 VAL 5 H 0.05 0.10 -0.57 -0.55 8.24 7.27 1rjiA1 VAL 5 HA 0.08 0.13 0.78 -0.75 4.13 4.37 1rjiA1 VAL 5 HB 0.06 -0.09 0.05 -0.04 2.12 2.10 1rjiA1 VAL 5 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1rjiA1 VAL 5 HG23 0.05 -0.05 0.01 -0.04 0.95 0.92 1rjiA1 ASN 6 H 0.12 0.20 0.13 -0.55 8.53 8.43 1rjiA1 ASN 6 HA 0.22 0.14 0.72 -0.75 4.76 5.08 1rjiA1 ASN 6 HB2 -0.09 0.05 0.10 -0.04 2.88 2.90 1rjiA1 ASN 6 HB3 0.23 0.03 0.07 -0.04 2.79 3.09 1rjiA1 ASN 6 HD21 0.18 0.07 0.03 -0.04 7.03 7.26 1rjiA1 ASN 6 HD22 0.07 -0.04 0.06 -0.04 7.74 7.80 1rjiA1 CYS 7 H -0.10 0.49 -0.17 -0.55 8.50 8.17 1rjiA1 CYS 7 HA -0.02 0.05 0.28 -0.75 4.58 4.13 1rjiA1 CYS 7 HB2 -0.01 -0.17 -0.06 -0.04 2.97 2.69 1rjiA1 CYS 7 HB3 0.01 0.21 -0.47 -0.04 2.97 2.68 1rjiA1 LYS 8 H -0.02 -0.04 0.14 -0.55 8.42 7.94 1rjiA1 LYS 8 HA -0.05 0.24 0.94 -0.75 4.32 4.70 1rjiA1 LYS 8 HB2 -0.02 -0.09 0.11 -0.04 1.87 1.83 1rjiA1 LYS 8 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 1rjiA1 LYS 8 HG2 -0.05 0.11 -0.15 -0.04 1.46 1.33 1rjiA1 LYS 8 HG3 -0.03 -0.04 -0.11 -0.04 1.46 1.23 1rjiA1 LYS 8 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1rjiA1 LYS 8 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 1rjiA1 LYS 8 HE2 -0.04 0.04 -0.05 -0.04 2.99 2.90 1rjiA1 LYS 8 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1rjiA1 THR 9 H -0.01 -0.08 0.18 -0.55 8.28 7.82 1rjiA1 THR 9 HA -0.01 0.32 0.87 -0.75 4.39 4.82 1rjiA1 THR 9 HB -0.01 -0.06 0.19 -0.04 4.32 4.40 1rjiA1 THR 9 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 1rjiA1 ASP 10 H -0.00 0.18 0.17 -0.55 8.40 8.19 1rjiA1 ASP 10 HA 0.00 0.37 0.53 -0.75 4.63 4.78 1rjiA1 ASP 10 HB2 -0.00 0.03 0.15 -0.04 2.71 2.84 1rjiA1 ASP 10 HB3 0.00 -0.07 0.11 -0.04 2.70 2.70 1rjiA1 ARG 11 H -0.00 0.13 0.02 -0.55 8.46 8.06 1rjiA1 ARG 11 HA 0.00 0.07 0.44 -0.75 4.34 4.10 1rjiA1 ARG 11 HB2 0.00 0.01 0.05 -0.04 1.90 1.92 1rjiA1 ARG 11 HB3 0.00 0.07 0.15 -0.04 1.80 1.98 1rjiA1 ARG 11 HG2 0.00 0.05 0.03 -0.04 1.67 1.72 1rjiA1 ARG 11 HG3 0.00 -0.08 0.03 -0.04 1.67 1.58 1rjiA1 ARG 11 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 1rjiA1 ARG 11 HD3 0.00 0.05 0.02 -0.04 3.22 3.25 1rjiA1 ASP 12 H -0.00 0.18 -1.04 -0.55 8.40 6.99 1rjiA1 ASP 12 HA 0.00 0.14 0.52 -0.75 4.63 4.54 1rjiA1 ASP 12 HB2 -0.01 0.23 0.14 -0.04 2.71 3.03 1rjiA1 ASP 12 HB3 -0.01 0.07 0.12 -0.04 2.70 2.84 1rjiA1 CYS 13 H 0.01 0.37 -0.24 -0.55 8.50 8.09 1rjiA1 CYS 13 HA 0.02 0.28 0.62 -0.75 4.58 4.75 1rjiA1 CYS 13 HB2 0.02 0.13 -0.07 -0.04 2.97 3.00 1rjiA1 CYS 13 HB3 0.02 -0.11 0.04 -0.04 2.97 2.87 1rjiA1 VAL 14 H 0.01 0.30 -0.80 -0.55 8.24 7.20 1rjiA1 VAL 14 HA 0.01 0.23 0.44 -0.75 4.13 4.06 1rjiA1 VAL 14 HB 0.01 0.28 0.16 -0.04 2.12 2.52 1rjiA1 VAL 14 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.77 1rjiA1 VAL 14 HG23 0.01 -0.03 0.06 -0.04 0.95 0.95 1rjiA1 MET 15 H 0.01 0.10 -0.48 -0.55 8.47 7.56 1rjiA1 MET 15 HA 0.01 0.04 0.30 -0.75 4.52 4.12 1rjiA1 MET 15 HB2 0.02 -0.01 0.00 -0.04 2.15 2.13 1rjiA1 MET 15 HB3 0.02 0.04 -0.01 -0.04 2.03 2.04 1rjiA1 MET 15 HG2 0.01 0.00 0.02 -0.04 2.63 2.63 1rjiA1 MET 15 HG3 0.01 -0.04 0.02 -0.04 2.56 2.51 1rjiA1 MET 15 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1rjiA1 CYS 16 H 0.02 0.46 -0.36 -0.55 8.50 8.07 1rjiA1 CYS 16 HA 0.02 0.15 0.57 -0.75 4.58 4.57 1rjiA1 CYS 16 HB2 0.03 -0.02 0.04 -0.04 2.97 2.98 1rjiA1 CYS 16 HB3 0.02 -0.08 0.02 -0.04 2.97 2.88 1rjiA1 GLY 17 H 0.01 0.30 0.01 -0.55 8.43 8.20 1rjiA1 GLY 17 HA2 0.01 0.18 0.38 -0.51 4.01 4.07 1rjiA1 GLY 17 HA3 0.01 -0.11 0.23 -0.51 4.01 3.63 1rjiA1 LEU 18 H 0.01 0.17 -0.00 -0.55 8.37 8.01 1rjiA1 LEU 18 HA 0.01 0.12 0.72 -0.75 4.35 4.44 1rjiA1 LEU 18 HB2 0.00 0.01 0.20 -0.04 1.64 1.82 1rjiA1 LEU 18 HB3 0.00 0.00 0.10 -0.04 1.64 1.70 1rjiA1 LEU 18 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 1rjiA1 LEU 18 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1rjiA1 LEU 18 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1rjiA1 GLY 19 H 0.01 0.29 -0.11 -0.55 8.43 8.07 1rjiA1 GLY 19 HA2 0.00 -0.08 0.17 -0.51 4.01 3.59 1rjiA1 GLY 19 HA3 0.00 0.19 0.70 -0.51 4.01 4.39 1rjiA1 ILE 20 H 0.01 0.21 -0.07 -0.55 8.25 7.85 1rjiA1 ILE 20 HA 0.01 0.24 0.76 -0.75 4.18 4.44 1rjiA1 ILE 20 HB 0.01 0.03 -0.09 -0.04 1.89 1.80 1rjiA1 ILE 20 HG12 0.01 -0.05 -0.28 -0.04 1.49 1.13 1rjiA1 ILE 20 HG13 0.02 0.13 -0.07 -0.04 1.21 1.24 1rjiA1 ILE 20 HG23 0.02 0.03 -0.23 -0.04 0.93 0.71 1rjiA1 ILE 20 HD13 0.01 0.03 -0.68 -0.04 0.88 0.20 1rjiA1 SER 21 H 0.01 0.23 0.08 -0.55 8.46 8.22 1rjiA1 SER 21 HA 0.00 0.01 0.44 -0.75 4.49 4.19 1rjiA1 SER 21 HB2 0.00 -0.06 0.12 -0.04 3.95 3.98 1rjiA1 SER 21 HB3 0.00 0.07 -0.02 -0.04 3.93 3.94 1rjiA1 CYS 22 H 0.00 0.07 0.12 -0.55 8.50 8.14 1rjiA1 CYS 22 HA 0.01 0.25 0.84 -0.75 4.58 4.93 1rjiA1 CYS 22 HB2 -0.00 0.08 -0.29 -0.04 2.97 2.71 1rjiA1 CYS 22 HB3 -0.01 0.00 -0.15 -0.04 2.97 2.77 1rjiA1 LYS 23 H 0.02 0.73 0.12 -0.55 8.42 8.74 1rjiA1 LYS 23 HA 0.00 0.16 0.63 -0.75 4.32 4.36 1rjiA1 LYS 23 HB2 0.02 -0.08 0.09 -0.04 1.87 1.86 1rjiA1 LYS 23 HB3 0.02 0.04 -0.14 -0.04 1.79 1.66 1rjiA1 LYS 23 HG2 0.10 -0.10 -0.36 -0.04 1.46 1.06 1rjiA1 LYS 23 HG3 0.10 -0.01 -0.17 -0.04 1.46 1.33 1rjiA1 LYS 23 HD2 0.02 -0.01 -0.55 -0.04 1.69 1.11 1rjiA1 LYS 23 HD3 0.08 0.08 -0.27 -0.04 1.68 1.53 1rjiA1 LYS 23 HE2 -0.07 0.09 -0.02 -0.04 2.99 2.95 1rjiA1 LYS 23 HE3 0.02 -0.08 -0.06 -0.04 2.99 2.83 1rjiA1 ASN 24 H 0.02 0.16 0.06 -0.55 8.53 8.22 1rjiA1 ASN 24 HA -0.03 0.07 0.37 -0.75 4.76 4.42 1rjiA1 ASN 24 HB2 0.01 -0.02 0.16 -0.04 2.88 3.00 1rjiA1 ASN 24 HB3 0.05 0.03 0.20 -0.04 2.79 3.03 1rjiA1 ASN 24 HD21 0.00 0.02 0.07 -0.04 7.03 7.08 1rjiA1 ASN 24 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1rjiA1 GLY 25 H -0.08 0.82 0.65 -0.55 8.43 9.27 1rjiA1 GLY 25 HA2 -0.19 0.26 0.49 -0.51 4.01 4.06 1rjiA1 GLY 25 HA3 -0.36 0.02 0.58 -0.51 4.01 3.74 1rjiA1 TYR 26 H -0.03 0.10 -0.50 -0.55 8.29 7.31 1rjiA1 TYR 26 HA -0.01 0.08 0.76 -0.75 4.56 4.64 1rjiA1 TYR 26 HB2 -0.04 -0.10 -0.22 -0.04 3.06 2.66 1rjiA1 TYR 26 HB3 -0.04 0.09 0.06 -0.04 2.98 3.05 1rjiA1 TYR 26 HD2 -0.02 -0.05 -0.23 -0.04 7.15 6.81 1rjiA1 TYR 26 HE2 -0.00 -0.06 -0.04 -0.04 6.85 6.70 1rjiA1 CYS 27 H 0.16 0.37 0.15 -0.55 8.50 8.64 1rjiA1 CYS 27 HA 0.04 0.08 0.70 -0.75 4.58 4.65 1rjiA1 CYS 27 HB2 0.06 0.24 0.15 -0.04 2.97 3.38 1rjiA1 CYS 27 HB3 0.03 -0.08 -0.04 -0.04 2.97 2.84 1rjiA1 GLN 28 H 0.02 0.42 0.22 -0.55 8.47 8.58 1rjiA1 GLN 28 HA -0.01 0.16 0.71 -0.75 4.36 4.46 1rjiA1 GLN 28 HB2 0.01 0.18 0.11 -0.04 2.15 2.40 1rjiA1 GLN 28 HB3 0.00 0.01 -0.05 -0.04 2.02 1.94 1rjiA1 GLN 28 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.33 1rjiA1 GLN 28 HG3 0.01 -0.05 -0.20 -0.04 2.39 2.10 1rjiA1 GLN 28 HE21 0.01 -0.02 -0.88 -0.04 6.97 6.03 1rjiA1 GLN 28 HE22 0.00 0.00 -0.25 -0.04 7.69 7.40 1rjiA1 GLY 29 H 0.01 0.03 0.00 -0.55 8.43 7.92 1rjiA1 GLY 29 HA2 0.01 0.03 0.37 -0.51 4.01 3.92 1rjiA1 GLY 29 HA3 0.01 0.09 0.39 -0.51 4.01 3.99 1rjiA1 CYS 30 H 0.02 0.13 -0.05 -0.55 8.50 8.05 1rjiA1 CYS 30 HA 0.01 0.09 0.39 -0.75 4.58 4.32 1rjiA1 CYS 30 HB2 0.01 -0.04 -0.36 -0.04 2.97 2.54 1rjiA1 CYS 30 HB3 0.02 -0.05 -0.12 -0.04 2.97 2.77 1rjiA1 THR 31 H 0.01 0.24 -0.11 -0.55 8.28 7.87 1rjiA1 THR 31 HA 0.01 0.25 0.60 -0.75 4.39 4.49 1rjiA1 THR 31 HB 0.01 0.03 0.07 -0.04 4.32 4.38 1rjiA1 THR 31 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12