============================================================================= 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 -8.900 8.330 0.705 -99.200 -91.000 TYR 26 0.840 -1.409 6.544 5.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjiA19 THR 1 HA -0.01 0.01 0.18 -0.75 4.39 3.81 1rjiA19 THR 1 HB 0.08 -0.07 0.10 -0.04 4.32 4.38 1rjiA19 THR 1 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 1rjiA19 PRO 2 HA -0.00 0.03 0.43 -0.51 4.44 4.39 1rjiA19 PRO 2 HB2 -0.06 0.37 0.12 -0.04 2.28 2.67 1rjiA19 PRO 2 HB3 -0.03 -0.24 -0.28 -0.04 2.02 1.43 1rjiA19 PRO 2 HG2 -0.18 0.04 -0.04 -0.04 2.03 1.81 1rjiA19 PRO 2 HG3 -0.07 0.11 -0.16 -0.04 2.03 1.86 1rjiA19 PRO 2 HD2 -0.12 0.08 0.06 -0.04 3.68 3.66 1rjiA19 PRO 2 HD3 -0.05 0.11 0.10 -0.04 3.65 3.76 1rjiA19 TYR 3 H 0.06 0.52 -0.49 -0.55 8.29 7.83 1rjiA19 TYR 3 HA -0.14 0.20 0.81 -0.75 4.56 4.67 1rjiA19 TYR 3 HB2 -0.05 0.01 0.01 -0.04 3.06 2.99 1rjiA19 TYR 3 HB3 -0.07 0.00 -0.03 -0.04 2.98 2.84 1rjiA19 TYR 3 HD2 -0.09 0.01 -0.01 -0.04 7.15 7.02 1rjiA19 TYR 3 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.72 1rjiA19 PRO 4 HA 0.03 0.15 0.56 -0.51 4.44 4.67 1rjiA19 PRO 4 HB2 0.03 0.02 0.13 -0.04 2.28 2.42 1rjiA19 PRO 4 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1rjiA19 PRO 4 HG2 0.04 0.08 -0.00 -0.04 2.03 2.10 1rjiA19 PRO 4 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1rjiA19 PRO 4 HD2 0.07 0.33 0.25 -0.04 3.68 4.29 1rjiA19 PRO 4 HD3 0.15 0.07 0.18 -0.04 3.65 4.01 1rjiA19 VAL 5 H 0.06 0.09 -0.48 -0.55 8.24 7.37 1rjiA19 VAL 5 HA 0.07 0.17 0.85 -0.75 4.13 4.47 1rjiA19 VAL 5 HB 0.06 -0.08 0.06 -0.04 2.12 2.12 1rjiA19 VAL 5 HG13 0.04 0.02 -0.06 -0.04 0.97 0.92 1rjiA19 VAL 5 HG23 0.03 -0.03 0.03 -0.04 0.95 0.94 1rjiA19 ASN 6 H 0.12 0.22 0.06 -0.55 8.53 8.38 1rjiA19 ASN 6 HA 0.23 0.15 0.72 -0.75 4.76 5.11 1rjiA19 ASN 6 HB2 0.05 -0.07 -0.02 -0.04 2.88 2.80 1rjiA19 ASN 6 HB3 -0.06 0.19 0.17 -0.04 2.79 3.05 1rjiA19 ASN 6 HD21 0.08 -0.04 0.01 -0.04 7.03 7.04 1rjiA19 ASN 6 HD22 0.17 -0.01 0.00 -0.04 7.74 7.86 1rjiA19 CYS 7 H -0.08 0.52 -0.13 -0.55 8.50 8.26 1rjiA19 CYS 7 HA -0.01 0.04 0.25 -0.75 4.58 4.10 1rjiA19 CYS 7 HB2 -0.00 -0.15 -0.07 -0.04 2.97 2.71 1rjiA19 CYS 7 HB3 0.01 0.21 -0.37 -0.04 2.97 2.78 1rjiA19 LYS 8 H -0.02 -0.03 0.13 -0.55 8.42 7.95 1rjiA19 LYS 8 HA -0.05 0.25 0.94 -0.75 4.32 4.71 1rjiA19 LYS 8 HB2 -0.02 -0.08 0.10 -0.04 1.87 1.83 1rjiA19 LYS 8 HB3 -0.03 0.04 0.06 -0.04 1.79 1.82 1rjiA19 LYS 8 HG2 -0.04 -0.08 -0.23 -0.04 1.46 1.07 1rjiA19 LYS 8 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 1rjiA19 LYS 8 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.60 1rjiA19 LYS 8 HD3 -0.06 0.08 -0.02 -0.04 1.68 1.65 1rjiA19 LYS 8 HE2 -0.06 0.05 -0.06 -0.04 2.99 2.89 1rjiA19 LYS 8 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1rjiA19 THR 9 H -0.01 -0.08 0.17 -0.55 8.28 7.80 1rjiA19 THR 9 HA -0.01 0.33 0.89 -0.75 4.39 4.84 1rjiA19 THR 9 HB -0.01 -0.08 0.18 -0.04 4.32 4.38 1rjiA19 THR 9 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.15 1rjiA19 ASP 10 H -0.00 0.18 0.15 -0.55 8.40 8.18 1rjiA19 ASP 10 HA 0.00 0.31 0.46 -0.75 4.63 4.65 1rjiA19 ASP 10 HB2 -0.00 0.04 0.13 -0.04 2.71 2.84 1rjiA19 ASP 10 HB3 -0.00 -0.09 0.13 -0.04 2.70 2.70 1rjiA19 ARG 11 H -0.00 0.13 0.02 -0.55 8.46 8.05 1rjiA19 ARG 11 HA 0.00 0.05 0.43 -0.75 4.34 4.07 1rjiA19 ARG 11 HB2 0.00 0.07 0.15 -0.04 1.90 2.08 1rjiA19 ARG 11 HB3 0.00 0.03 0.11 -0.04 1.80 1.89 1rjiA19 ARG 11 HG2 -0.00 -0.14 -0.01 -0.04 1.67 1.47 1rjiA19 ARG 11 HG3 -0.00 0.07 -0.08 -0.04 1.67 1.62 1rjiA19 ARG 11 HD2 -0.00 0.05 0.00 -0.04 3.22 3.23 1rjiA19 ARG 11 HD3 -0.00 0.05 0.02 -0.04 3.22 3.25 1rjiA19 ASP 12 H 0.00 0.16 -1.02 -0.55 8.40 7.00 1rjiA19 ASP 12 HA 0.00 0.15 0.53 -0.75 4.63 4.55 1rjiA19 ASP 12 HB2 -0.00 0.15 0.15 -0.04 2.71 2.96 1rjiA19 ASP 12 HB3 -0.00 0.06 0.11 -0.04 2.70 2.82 1rjiA19 CYS 13 H 0.01 0.41 -0.18 -0.55 8.50 8.19 1rjiA19 CYS 13 HA 0.02 0.29 0.62 -0.75 4.58 4.75 1rjiA19 CYS 13 HB2 0.02 0.10 -0.08 -0.04 2.97 2.96 1rjiA19 CYS 13 HB3 0.02 -0.09 0.03 -0.04 2.97 2.88 1rjiA19 VAL 14 H 0.01 0.28 -0.91 -0.55 8.24 7.07 1rjiA19 VAL 14 HA 0.01 0.21 0.43 -0.75 4.13 4.02 1rjiA19 VAL 14 HB 0.01 0.29 0.17 -0.04 2.12 2.55 1rjiA19 VAL 14 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.79 1rjiA19 VAL 14 HG23 0.00 -0.03 0.07 -0.04 0.95 0.95 1rjiA19 MET 15 H 0.01 0.09 -0.59 -0.55 8.47 7.44 1rjiA19 MET 15 HA 0.01 0.03 0.28 -0.75 4.52 4.08 1rjiA19 MET 15 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 1rjiA19 MET 15 HB3 0.02 0.04 -0.06 -0.04 2.03 1.98 1rjiA19 MET 15 HG2 0.01 0.01 0.04 -0.04 2.63 2.65 1rjiA19 MET 15 HG3 0.01 -0.04 0.02 -0.04 2.56 2.52 1rjiA19 MET 15 HE3 0.02 0.00 0.05 -0.04 2.10 2.13 1rjiA19 CYS 16 H 0.01 0.54 -0.36 -0.55 8.50 8.15 1rjiA19 CYS 16 HA 0.01 0.11 0.57 -0.75 4.58 4.52 1rjiA19 CYS 16 HB2 0.02 0.14 0.10 -0.04 2.97 3.18 1rjiA19 CYS 16 HB3 0.01 -0.14 -0.09 -0.04 2.97 2.71 1rjiA19 GLY 17 H 0.01 0.14 -0.02 -0.55 8.43 8.01 1rjiA19 GLY 17 HA2 0.01 0.14 0.33 -0.51 4.01 3.98 1rjiA19 GLY 17 HA3 0.00 -0.02 0.24 -0.51 4.01 3.72 1rjiA19 LEU 18 H 0.00 0.18 0.03 -0.55 8.37 8.04 1rjiA19 LEU 18 HA 0.00 0.12 0.72 -0.75 4.35 4.44 1rjiA19 LEU 18 HB2 0.00 -0.00 0.12 -0.04 1.64 1.72 1rjiA19 LEU 18 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 1rjiA19 LEU 18 HG 0.00 -0.02 0.16 -0.04 1.64 1.75 1rjiA19 LEU 18 HD13 0.00 0.00 0.07 -0.04 0.93 0.96 1rjiA19 LEU 18 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 1rjiA19 GLY 19 H 0.00 0.30 -0.08 -0.55 8.43 8.11 1rjiA19 GLY 19 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 1rjiA19 GLY 19 HA3 0.00 0.21 0.78 -0.51 4.01 4.49 1rjiA19 ILE 20 H 0.00 0.20 -0.09 -0.55 8.25 7.81 1rjiA19 ILE 20 HA 0.00 0.18 0.85 -0.75 4.18 4.46 1rjiA19 ILE 20 HB 0.01 0.03 -0.03 -0.04 1.89 1.86 1rjiA19 ILE 20 HG12 0.01 -0.07 -0.30 -0.04 1.49 1.09 1rjiA19 ILE 20 HG13 0.01 0.23 -0.11 -0.04 1.21 1.31 1rjiA19 ILE 20 HG23 0.01 0.03 -0.12 -0.04 0.93 0.80 1rjiA19 ILE 20 HD13 0.00 0.05 -0.68 -0.04 0.88 0.22 1rjiA19 SER 21 H 0.00 0.18 0.10 -0.55 8.46 8.19 1rjiA19 SER 21 HA 0.00 -0.00 0.40 -0.75 4.49 4.13 1rjiA19 SER 21 HB2 0.00 0.07 -0.08 -0.04 3.95 3.91 1rjiA19 SER 21 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1rjiA19 CYS 22 H 0.00 0.07 0.11 -0.55 8.50 8.14 1rjiA19 CYS 22 HA 0.02 0.25 0.97 -0.75 4.58 5.07 1rjiA19 CYS 22 HB2 0.00 0.10 -0.34 -0.04 2.97 2.69 1rjiA19 CYS 22 HB3 -0.01 -0.02 -0.20 -0.04 2.97 2.70 1rjiA19 LYS 23 H 0.04 0.84 0.08 -0.55 8.42 8.83 1rjiA19 LYS 23 HA 0.01 0.15 0.64 -0.75 4.32 4.37 1rjiA19 LYS 23 HB2 0.04 -0.08 0.10 -0.04 1.87 1.88 1rjiA19 LYS 23 HB3 0.03 0.04 -0.14 -0.04 1.79 1.68 1rjiA19 LYS 23 HG2 0.13 -0.00 -0.37 -0.04 1.46 1.17 1rjiA19 LYS 23 HG3 0.14 -0.03 -0.20 -0.04 1.46 1.33 1rjiA19 LYS 23 HD2 0.03 -0.06 -0.07 -0.04 1.69 1.55 1rjiA19 LYS 23 HD3 0.07 0.41 -0.18 -0.04 1.68 1.93 1rjiA19 LYS 23 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1rjiA19 LYS 23 HE3 0.18 0.02 -0.08 -0.04 2.99 3.06 1rjiA19 ASN 24 H 0.04 0.16 0.06 -0.55 8.53 8.25 1rjiA19 ASN 24 HA -0.02 0.07 0.37 -0.75 4.76 4.43 1rjiA19 ASN 24 HB2 0.07 -0.00 0.18 -0.04 2.88 3.08 1rjiA19 ASN 24 HB3 0.03 0.04 0.20 -0.04 2.79 3.02 1rjiA19 ASN 24 HD21 0.04 0.01 0.05 -0.04 7.03 7.09 1rjiA19 ASN 24 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 1rjiA19 GLY 25 H -0.08 0.82 0.64 -0.55 8.43 9.26 1rjiA19 GLY 25 HA2 -0.18 0.26 0.49 -0.51 4.01 4.06 1rjiA19 GLY 25 HA3 -0.38 0.01 0.58 -0.51 4.01 3.72 1rjiA19 TYR 26 H -0.02 0.11 -0.48 -0.55 8.29 7.35 1rjiA19 TYR 26 HA 0.01 0.08 0.77 -0.75 4.56 4.66 1rjiA19 TYR 26 HB2 -0.00 -0.09 -0.20 -0.04 3.06 2.72 1rjiA19 TYR 26 HB3 0.00 0.09 0.05 -0.04 2.98 3.09 1rjiA19 TYR 26 HD2 0.02 -0.08 -0.18 -0.04 7.15 6.87 1rjiA19 TYR 26 HE2 0.03 -0.07 -0.03 -0.04 6.85 6.74 1rjiA19 CYS 27 H 0.17 0.46 0.18 -0.55 8.50 8.76 1rjiA19 CYS 27 HA 0.04 0.10 0.55 -0.75 4.58 4.52 1rjiA19 CYS 27 HB2 0.06 0.19 0.17 -0.04 2.97 3.35 1rjiA19 CYS 27 HB3 0.02 -0.10 -0.10 -0.04 2.97 2.74 1rjiA19 GLN 28 H 0.01 0.52 0.23 -0.55 8.47 8.69 1rjiA19 GLN 28 HA -0.00 0.15 0.65 -0.75 4.36 4.41 1rjiA19 GLN 28 HB2 0.00 0.11 -0.00 -0.04 2.15 2.22 1rjiA19 GLN 28 HB3 -0.00 -0.01 -0.10 -0.04 2.02 1.87 1rjiA19 GLN 28 HG2 0.00 0.02 -0.13 -0.04 2.40 2.26 1rjiA19 GLN 28 HG3 0.01 -0.04 -0.59 -0.04 2.39 1.73 1rjiA19 GLN 28 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.85 1rjiA19 GLN 28 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.61 1rjiA19 GLY 29 H -0.00 0.03 -0.06 -0.55 8.43 7.86 1rjiA19 GLY 29 HA2 -0.02 0.14 0.45 -0.51 4.01 4.07 1rjiA19 GLY 29 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 1rjiA19 CYS 30 H -0.01 0.19 -0.07 -0.55 8.50 8.06 1rjiA19 CYS 30 HA 0.00 -0.09 0.24 -0.75 4.58 3.98 1rjiA19 CYS 30 HB2 -0.00 0.01 0.00 -0.04 2.97 2.95 1rjiA19 CYS 30 HB3 0.00 0.04 0.13 -0.04 2.97 3.11 1rjiA19 THR 31 H 0.00 -0.04 0.09 -0.55 8.28 7.78 1rjiA19 THR 31 HA -0.00 0.19 0.52 -0.75 4.39 4.35 1rjiA19 THR 31 HB -0.00 0.14 0.06 -0.04 4.32 4.48 1rjiA19 THR 31 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04