============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 4 0.900 42.007 31.293 113.718 -99.200 -91.000 HIS 12 0.900 64.493 14.343 107.229 -99.200 -91.000 HIS 15 0.900 60.345 11.263 108.463 -99.200 -91.000 TYR 32 0.840 34.021 15.505 114.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hdnA1 THR 8 HA 0.01 -0.11 0.22 -0.75 4.39 3.75 2hdnA1 THR 8 HB 0.01 -0.01 -0.01 -0.04 4.32 4.26 2hdnA1 THR 8 HG23 0.02 0.03 -0.06 -0.04 1.22 1.16 2hdnA1 LYS 9 H 0.01 0.03 0.07 -0.55 8.42 7.97 2hdnA1 LYS 9 HA 0.00 0.06 0.36 -0.75 4.32 3.99 2hdnA1 LYS 9 HB2 0.01 -0.07 0.08 -0.04 1.87 1.85 2hdnA1 LYS 9 HB3 -0.01 0.17 -0.03 -0.04 1.79 1.88 2hdnA1 LYS 9 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 2hdnA1 LYS 9 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.44 2hdnA1 LYS 9 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 2hdnA1 LYS 9 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 2hdnA1 LYS 9 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 2hdnA1 LYS 9 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2hdnA1 PRO 10 HA 0.04 0.06 0.43 -0.51 4.44 4.45 2hdnA1 PRO 10 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.19 2hdnA1 PRO 10 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2hdnA1 PRO 10 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 2hdnA1 PRO 10 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2hdnA1 PRO 10 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 2hdnA1 PRO 10 HD3 -0.00 0.15 0.21 -0.04 3.65 3.96 2hdnA1 HIS 11 H 0.12 0.16 0.18 -0.55 8.41 8.32 2hdnA1 HIS 11 HA -0.00 0.14 0.85 -0.75 4.63 4.87 2hdnA1 HIS 11 HB2 -0.00 0.10 -0.02 -0.04 3.26 3.30 2hdnA1 HIS 11 HB3 -0.00 -0.04 0.13 -0.04 3.20 3.24 2hdnA1 HIS 11 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.92 2hdnA1 HIS 11 HE1 0.00 -0.04 -0.13 -0.04 7.75 7.54 2hdnA1 VAL 12 H -0.22 0.25 0.13 -0.55 8.24 7.85 2hdnA1 VAL 12 HA 0.05 0.17 0.95 -0.75 4.13 4.55 2hdnA1 VAL 12 HB -0.05 -0.01 -0.01 -0.04 2.12 2.01 2hdnA1 VAL 12 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 2hdnA1 VAL 12 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.64 2hdnA1 ASN 13 H 0.05 0.19 0.13 -0.55 8.53 8.35 2hdnA1 ASN 13 HA 0.01 0.17 0.95 -0.75 4.76 5.13 2hdnA1 ASN 13 HB2 0.04 -0.02 0.14 -0.04 2.88 3.00 2hdnA1 ASN 13 HB3 0.04 0.04 0.01 -0.04 2.79 2.84 2hdnA1 ASN 13 HD21 0.08 0.02 -0.05 -0.04 7.03 7.04 2hdnA1 ASN 13 HD22 0.06 -0.01 0.02 -0.04 7.74 7.77 2hdnA1 VAL 14 H -0.01 0.22 0.18 -0.55 8.24 8.08 2hdnA1 VAL 14 HA 0.00 0.21 0.86 -0.75 4.13 4.44 2hdnA1 VAL 14 HB -0.00 -0.05 0.13 -0.04 2.12 2.16 2hdnA1 VAL 14 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.66 2hdnA1 VAL 14 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.76 2hdnA1 GLY 15 H 0.00 0.37 0.22 -0.55 8.43 8.47 2hdnA1 GLY 15 HA2 0.00 0.06 0.48 -0.51 4.01 4.04 2hdnA1 GLY 15 HA3 0.01 0.08 0.27 -0.51 4.01 3.85 2hdnA1 THR 16 H 0.01 0.18 0.15 -0.55 8.28 8.06 2hdnA1 THR 16 HA 0.01 0.19 0.97 -0.75 4.39 4.81 2hdnA1 THR 16 HB 0.02 0.01 0.01 -0.04 4.32 4.31 2hdnA1 THR 16 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 2hdnA1 ILE 17 H 0.01 0.20 0.18 -0.55 8.25 8.09 2hdnA1 ILE 17 HA -0.00 0.19 0.84 -0.75 4.18 4.46 2hdnA1 ILE 17 HB 0.00 -0.06 0.13 -0.04 1.89 1.92 2hdnA1 ILE 17 HG12 0.01 -0.01 0.06 -0.04 1.49 1.50 2hdnA1 ILE 17 HG13 0.02 0.00 -0.23 -0.04 1.21 0.96 2hdnA1 ILE 17 HG23 0.00 0.01 -0.19 -0.04 0.93 0.71 2hdnA1 ILE 17 HD13 0.01 0.01 -0.03 -0.04 0.88 0.82 2hdnA1 GLY 18 H -0.01 0.17 0.13 -0.55 8.43 8.17 2hdnA1 GLY 18 HA2 0.02 0.02 0.33 -0.51 4.01 3.86 2hdnA1 GLY 18 HA3 0.03 0.23 0.90 -0.51 4.01 4.66 2hdnA1 HIS 19 H -0.04 0.13 0.14 -0.55 8.41 8.10 2hdnA1 HIS 19 HA -0.16 0.05 0.41 -0.75 4.63 4.19 2hdnA1 HIS 19 HB2 -0.36 -0.00 0.16 -0.04 3.26 3.02 2hdnA1 HIS 19 HB3 -1.30 0.04 0.04 -0.04 3.20 1.94 2hdnA1 HIS 19 HD2 -0.19 0.30 0.02 -0.04 6.97 7.06 2hdnA1 HIS 19 HE1 -0.05 0.02 0.04 -0.04 7.75 7.72 2hdnA1 VAL 20 H -0.77 0.12 0.19 -0.55 8.24 7.24 2hdnA1 VAL 20 HA -0.08 0.02 0.46 -0.75 4.13 3.77 2hdnA1 VAL 20 HB -0.16 0.05 0.16 -0.04 2.12 2.12 2hdnA1 VAL 20 HG13 -0.26 0.01 0.08 -0.04 0.97 0.75 2hdnA1 VAL 20 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 2hdnA1 ASP 21 H 0.02 0.10 0.19 -0.55 8.40 8.16 2hdnA1 ASP 21 HA 0.06 -0.06 0.36 -0.75 4.63 4.24 2hdnA1 ASP 21 HB2 0.09 0.05 -0.40 -0.04 2.71 2.42 2hdnA1 ASP 21 HB3 0.11 0.07 0.15 -0.04 2.70 2.99 2hdnA1 HIS 22 H 0.19 0.32 -0.49 -0.55 8.41 7.89 2hdnA1 HIS 22 HA 0.03 0.19 0.58 -0.75 4.63 4.68 2hdnA1 HIS 22 HB2 0.06 0.14 0.01 -0.04 3.26 3.43 2hdnA1 HIS 22 HB3 0.03 -0.01 0.06 -0.04 3.20 3.24 2hdnA1 HIS 22 HD2 0.08 0.06 -0.26 -0.04 6.97 6.81 2hdnA1 HIS 22 HE1 -0.04 0.00 0.02 -0.04 7.75 7.68 2hdnA1 GLY 23 H 0.09 -0.08 -0.23 -0.55 8.43 7.66 2hdnA1 GLY 23 HA2 0.04 -0.01 0.21 -0.51 4.01 3.75 2hdnA1 GLY 23 HA3 0.04 0.37 0.93 -0.51 4.01 4.83 2hdnA1 LYS 24 H 0.05 0.11 -0.02 -0.55 8.42 8.01 2hdnA1 LYS 24 HA 0.03 0.13 0.27 -0.75 4.32 4.00 2hdnA1 LYS 24 HB2 0.02 -0.09 0.05 -0.04 1.87 1.80 2hdnA1 LYS 24 HB3 0.01 0.08 -0.08 -0.04 1.79 1.76 2hdnA1 LYS 24 HG2 0.03 0.12 -0.21 -0.04 1.46 1.36 2hdnA1 LYS 24 HG3 0.04 -0.08 -0.14 -0.04 1.46 1.25 2hdnA1 LYS 24 HD2 0.00 0.13 -0.43 -0.04 1.69 1.36 2hdnA1 LYS 24 HD3 0.00 0.04 -0.65 -0.04 1.68 1.03 2hdnA1 LYS 24 HE2 -0.00 -0.11 -0.07 -0.04 2.99 2.76 2hdnA1 LYS 24 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.89 2hdnA1 THR 25 H 0.02 0.04 -0.16 -0.55 8.28 7.63 2hdnA1 THR 25 HA 0.01 0.16 0.48 -0.75 4.39 4.29 2hdnA1 THR 25 HB 0.01 0.00 0.02 -0.04 4.32 4.31 2hdnA1 THR 25 HG23 0.01 0.03 0.00 -0.04 1.22 1.21 2hdnA1 THR 26 H 0.02 0.06 -0.21 -0.55 8.28 7.60 2hdnA1 THR 26 HA 0.01 0.09 0.47 -0.75 4.39 4.20 2hdnA1 THR 26 HB 0.01 -0.00 0.13 -0.04 4.32 4.43 2hdnA1 THR 26 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 2hdnA1 LEU 27 H 0.02 0.61 -0.09 -0.55 8.37 8.36 2hdnA1 LEU 27 HA 0.01 0.02 0.37 -0.75 4.35 4.00 2hdnA1 LEU 27 HB2 0.02 0.03 0.06 -0.04 1.64 1.70 2hdnA1 LEU 27 HB3 0.02 0.10 0.07 -0.04 1.64 1.79 2hdnA1 LEU 27 HG 0.01 -0.01 -0.25 -0.04 1.64 1.35 2hdnA1 LEU 27 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2hdnA1 LEU 27 HD23 0.02 0.00 -0.04 -0.04 0.89 0.82 2hdnA1 THR 28 H 0.01 0.35 -0.29 -0.55 8.28 7.80 2hdnA1 THR 28 HA 0.01 0.01 0.41 -0.75 4.39 4.06 2hdnA1 THR 28 HB 0.01 0.12 0.21 -0.04 4.32 4.62 2hdnA1 THR 28 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2hdnA1 ALA 29 H 0.01 0.48 -0.15 -0.55 8.40 8.19 2hdnA1 ALA 29 HA 0.00 0.00 0.38 -0.75 4.34 3.98 2hdnA1 ALA 29 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2hdnA1 ALA 30 H 0.00 0.57 -0.10 -0.55 8.40 8.33 2hdnA1 ALA 30 HA 0.00 -0.03 0.40 -0.75 4.34 3.95 2hdnA1 ALA 30 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2hdnA1 ILE 31 H 0.01 0.67 -0.11 -0.55 8.25 8.26 2hdnA1 ILE 31 HA 0.01 -0.01 0.34 -0.75 4.18 3.77 2hdnA1 ILE 31 HB 0.01 0.10 0.18 -0.04 1.89 2.14 2hdnA1 ILE 31 HG12 0.01 -0.05 0.02 -0.04 1.49 1.43 2hdnA1 ILE 31 HG13 0.01 0.22 0.08 -0.04 1.21 1.48 2hdnA1 ILE 31 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2hdnA1 ILE 31 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 2hdnA1 THR 32 H 0.01 0.49 -0.09 -0.55 8.28 8.14 2hdnA1 THR 32 HA 0.01 -0.01 0.38 -0.75 4.39 4.02 2hdnA1 THR 32 HB 0.01 0.18 0.21 -0.04 4.32 4.68 2hdnA1 THR 32 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.09 2hdnA1 THR 33 H 0.00 0.56 -0.15 -0.55 8.28 8.15 2hdnA1 THR 33 HA -0.00 0.01 0.47 -0.75 4.39 4.11 2hdnA1 THR 33 HB -0.00 0.04 0.22 -0.04 4.32 4.54 2hdnA1 THR 33 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 2hdnA1 VAL 34 H -0.01 0.51 0.14 -0.55 8.24 8.34 2hdnA1 VAL 34 HA -0.04 -0.02 0.41 -0.75 4.13 3.73 2hdnA1 VAL 34 HB -0.01 0.13 0.12 -0.04 2.12 2.32 2hdnA1 VAL 34 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.74 2hdnA1 VAL 34 HG23 -0.02 -0.01 0.08 -0.04 0.95 0.96 2hdnA1 LEU 35 H 0.01 0.62 -0.28 -0.55 8.37 8.17 2hdnA1 LEU 35 HA 0.03 0.03 0.50 -0.75 4.35 4.16 2hdnA1 LEU 35 HB2 0.05 0.15 0.10 -0.04 1.64 1.90 2hdnA1 LEU 35 HB3 0.12 -0.05 -0.04 -0.04 1.64 1.63 2hdnA1 LEU 35 HG 0.06 0.08 0.04 -0.04 1.64 1.78 2hdnA1 LEU 35 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2hdnA1 LEU 35 HD23 0.23 -0.01 -0.02 -0.04 0.89 1.04 2hdnA1 ALA 36 H 0.02 0.51 -0.02 -0.55 8.40 8.36 2hdnA1 ALA 36 HA 0.04 -0.02 0.40 -0.75 4.34 4.01 2hdnA1 ALA 36 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 2hdnA1 LYS 37 H -0.02 0.62 -0.03 -0.55 8.42 8.44 2hdnA1 LYS 37 HA -0.03 0.00 0.37 -0.75 4.32 3.91 2hdnA1 LYS 37 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.83 2hdnA1 LYS 37 HB3 -0.05 0.08 0.12 -0.04 1.79 1.89 2hdnA1 LYS 37 HG2 -0.06 0.04 -0.22 -0.04 1.46 1.18 2hdnA1 LYS 37 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 2hdnA1 LYS 37 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 2hdnA1 LYS 37 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2hdnA1 LYS 37 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 2hdnA1 LYS 37 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2hdnA1 THR 38 H -0.13 0.36 -0.42 -0.55 8.28 7.54 2hdnA1 THR 38 HA -0.18 0.12 0.78 -0.75 4.39 4.35 2hdnA1 THR 38 HB -0.57 0.07 0.15 -0.04 4.32 3.93 2hdnA1 THR 38 HG23 -0.80 -0.03 -0.04 -0.04 1.22 0.31 2hdnA1 TYR 39 H -0.02 0.62 0.09 -0.55 8.29 8.43 2hdnA1 TYR 39 HA -0.00 0.23 1.10 -0.75 4.56 5.14 2hdnA1 TYR 39 HB2 -0.00 0.03 0.07 -0.04 3.06 3.11 2hdnA1 TYR 39 HB3 -0.00 -0.06 0.17 -0.04 2.98 3.05 2hdnA1 TYR 39 HD2 -0.00 0.03 0.01 -0.04 7.15 7.14 2hdnA1 TYR 39 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 2hdnA1 GLY 40 H 0.04 0.55 -0.04 -0.55 8.43 8.44 2hdnA1 GLY 40 HA2 0.04 0.06 0.24 -0.51 4.01 3.84 2hdnA1 GLY 40 HA3 0.05 0.02 0.26 -0.51 4.01 3.83