============================================================================= 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 -0.254 42.978 67.537 -99.200 -91.000 HIS 12 0.900 22.268 24.912 68.472 -99.200 -91.000 HIS 15 0.900 18.028 22.529 70.771 -99.200 -91.000 TYR 32 0.840 -8.413 29.029 74.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hdnG1 THR 8 HA 0.01 -0.10 0.21 -0.75 4.39 3.75 2hdnG1 THR 8 HB 0.01 0.00 -0.08 -0.04 4.32 4.21 2hdnG1 THR 8 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 2hdnG1 LYS 9 H 0.01 0.02 0.07 -0.55 8.42 7.97 2hdnG1 LYS 9 HA -0.00 0.06 0.33 -0.75 4.32 3.95 2hdnG1 LYS 9 HB2 0.01 -0.07 0.08 -0.04 1.87 1.84 2hdnG1 LYS 9 HB3 -0.01 0.16 -0.02 -0.04 1.79 1.88 2hdnG1 LYS 9 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 2hdnG1 LYS 9 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.44 2hdnG1 LYS 9 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.63 2hdnG1 LYS 9 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 2hdnG1 LYS 9 HE2 -0.04 0.01 0.02 -0.04 2.99 2.93 2hdnG1 LYS 9 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2hdnG1 PRO 10 HA 0.04 0.06 0.45 -0.51 4.44 4.48 2hdnG1 PRO 10 HB2 0.00 -0.03 -0.04 -0.04 2.28 2.17 2hdnG1 PRO 10 HB3 0.01 0.01 0.07 -0.04 2.02 2.08 2hdnG1 PRO 10 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 2hdnG1 PRO 10 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 2hdnG1 PRO 10 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 2hdnG1 PRO 10 HD3 -0.00 0.14 0.20 -0.04 3.65 3.94 2hdnG1 HIS 11 H 0.11 0.15 0.18 -0.55 8.41 8.30 2hdnG1 HIS 11 HA -0.00 0.16 0.89 -0.75 4.63 4.91 2hdnG1 HIS 11 HB2 -0.00 0.09 -0.02 -0.04 3.26 3.29 2hdnG1 HIS 11 HB3 -0.00 -0.04 0.13 -0.04 3.20 3.24 2hdnG1 HIS 11 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.92 2hdnG1 HIS 11 HE1 -0.00 -0.04 -0.13 -0.04 7.75 7.54 2hdnG1 VAL 12 H -0.28 0.25 0.13 -0.55 8.24 7.78 2hdnG1 VAL 12 HA 0.03 0.18 0.97 -0.75 4.13 4.55 2hdnG1 VAL 12 HB -0.06 -0.01 -0.01 -0.04 2.12 1.99 2hdnG1 VAL 12 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2hdnG1 VAL 12 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.63 2hdnG1 ASN 13 H 0.04 0.18 0.12 -0.55 8.53 8.32 2hdnG1 ASN 13 HA 0.01 0.15 0.92 -0.75 4.76 5.09 2hdnG1 ASN 13 HB2 0.04 -0.02 0.14 -0.04 2.88 3.00 2hdnG1 ASN 13 HB3 0.04 0.05 0.00 -0.04 2.79 2.84 2hdnG1 ASN 13 HD21 0.09 0.02 -0.05 -0.04 7.03 7.05 2hdnG1 ASN 13 HD22 0.07 -0.00 0.01 -0.04 7.74 7.77 2hdnG1 VAL 14 H -0.01 0.21 0.18 -0.55 8.24 8.07 2hdnG1 VAL 14 HA 0.00 0.22 0.90 -0.75 4.13 4.49 2hdnG1 VAL 14 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 2hdnG1 VAL 14 HG13 -0.01 0.00 -0.29 -0.04 0.97 0.62 2hdnG1 VAL 14 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 2hdnG1 GLY 15 H 0.00 0.34 0.21 -0.55 8.43 8.43 2hdnG1 GLY 15 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 2hdnG1 GLY 15 HA3 0.00 0.08 0.30 -0.51 4.01 3.88 2hdnG1 THR 16 H 0.00 0.18 0.14 -0.55 8.28 8.06 2hdnG1 THR 16 HA 0.01 0.19 0.95 -0.75 4.39 4.78 2hdnG1 THR 16 HB 0.01 0.00 -0.00 -0.04 4.32 4.29 2hdnG1 THR 16 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 2hdnG1 ILE 17 H 0.01 0.21 0.19 -0.55 8.25 8.11 2hdnG1 ILE 17 HA -0.00 0.20 0.84 -0.75 4.18 4.46 2hdnG1 ILE 17 HB 0.00 -0.06 0.12 -0.04 1.89 1.91 2hdnG1 ILE 17 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 2hdnG1 ILE 17 HG13 0.02 0.00 -0.28 -0.04 1.21 0.91 2hdnG1 ILE 17 HG23 0.00 0.01 -0.20 -0.04 0.93 0.70 2hdnG1 ILE 17 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2hdnG1 GLY 18 H -0.01 0.17 0.13 -0.55 8.43 8.18 2hdnG1 GLY 18 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 2hdnG1 GLY 18 HA3 0.03 0.22 0.86 -0.51 4.01 4.62 2hdnG1 HIS 19 H -0.02 0.13 0.14 -0.55 8.41 8.12 2hdnG1 HIS 19 HA -0.15 0.06 0.44 -0.75 4.63 4.23 2hdnG1 HIS 19 HB2 -0.30 -0.00 0.15 -0.04 3.26 3.07 2hdnG1 HIS 19 HB3 -1.24 0.04 0.04 -0.04 3.20 1.99 2hdnG1 HIS 19 HD2 -0.21 0.26 0.00 -0.04 6.97 6.97 2hdnG1 HIS 19 HE1 -0.04 0.02 0.04 -0.04 7.75 7.72 2hdnG1 VAL 20 H -0.79 0.12 0.19 -0.55 8.24 7.21 2hdnG1 VAL 20 HA -0.11 0.02 0.44 -0.75 4.13 3.73 2hdnG1 VAL 20 HB -0.18 0.05 0.15 -0.04 2.12 2.10 2hdnG1 VAL 20 HG13 -0.30 0.01 0.07 -0.04 0.97 0.71 2hdnG1 VAL 20 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.86 2hdnG1 ASP 21 H -0.00 0.09 0.19 -0.55 8.40 8.13 2hdnG1 ASP 21 HA 0.05 -0.06 0.36 -0.75 4.63 4.23 2hdnG1 ASP 21 HB2 0.09 0.15 -0.27 -0.04 2.71 2.64 2hdnG1 ASP 21 HB3 0.09 0.05 0.19 -0.04 2.70 2.98 2hdnG1 HIS 22 H 0.12 0.33 -0.45 -0.55 8.41 7.87 2hdnG1 HIS 22 HA 0.03 0.20 0.60 -0.75 4.63 4.72 2hdnG1 HIS 22 HB2 0.05 0.10 0.01 -0.04 3.26 3.38 2hdnG1 HIS 22 HB3 0.03 -0.01 0.06 -0.04 3.20 3.25 2hdnG1 HIS 22 HD2 0.07 0.05 -0.27 -0.04 6.97 6.78 2hdnG1 HIS 22 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.69 2hdnG1 GLY 23 H 0.09 -0.08 -0.23 -0.55 8.43 7.66 2hdnG1 GLY 23 HA2 0.04 -0.01 0.21 -0.51 4.01 3.73 2hdnG1 GLY 23 HA3 0.05 0.35 0.85 -0.51 4.01 4.74 2hdnG1 LYS 24 H 0.05 0.11 -0.02 -0.55 8.42 8.00 2hdnG1 LYS 24 HA 0.03 0.14 0.29 -0.75 4.32 4.03 2hdnG1 LYS 24 HB2 0.01 -0.07 0.03 -0.04 1.87 1.80 2hdnG1 LYS 24 HB3 0.01 0.07 -0.08 -0.04 1.79 1.75 2hdnG1 LYS 24 HG2 0.03 0.13 -0.18 -0.04 1.46 1.40 2hdnG1 LYS 24 HG3 0.04 -0.08 -0.14 -0.04 1.46 1.24 2hdnG1 LYS 24 HD2 0.00 0.11 -0.55 -0.04 1.69 1.22 2hdnG1 LYS 24 HD3 -0.00 0.00 -0.74 -0.04 1.68 0.90 2hdnG1 LYS 24 HE2 -0.01 -0.08 -0.09 -0.04 2.99 2.78 2hdnG1 LYS 24 HE3 -0.03 0.06 -0.10 -0.04 2.99 2.88 2hdnG1 THR 25 H 0.02 0.04 -0.15 -0.55 8.28 7.64 2hdnG1 THR 25 HA 0.01 0.15 0.46 -0.75 4.39 4.26 2hdnG1 THR 25 HB 0.01 -0.00 0.01 -0.04 4.32 4.30 2hdnG1 THR 25 HG23 0.00 0.03 -0.00 -0.04 1.22 1.21 2hdnG1 THR 26 H 0.02 0.05 -0.22 -0.55 8.28 7.57 2hdnG1 THR 26 HA 0.01 0.09 0.44 -0.75 4.39 4.17 2hdnG1 THR 26 HB 0.02 0.09 0.12 -0.04 4.32 4.50 2hdnG1 THR 26 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 2hdnG1 LEU 27 H 0.02 0.63 -0.09 -0.55 8.37 8.38 2hdnG1 LEU 27 HA 0.01 0.03 0.39 -0.75 4.35 4.02 2hdnG1 LEU 27 HB2 0.02 0.02 0.07 -0.04 1.64 1.70 2hdnG1 LEU 27 HB3 0.02 0.10 0.10 -0.04 1.64 1.81 2hdnG1 LEU 27 HG 0.01 -0.01 -0.25 -0.04 1.64 1.35 2hdnG1 LEU 27 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2hdnG1 LEU 27 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 2hdnG1 THR 28 H 0.01 0.36 -0.28 -0.55 8.28 7.82 2hdnG1 THR 28 HA 0.01 0.01 0.38 -0.75 4.39 4.03 2hdnG1 THR 28 HB 0.01 0.10 0.21 -0.04 4.32 4.59 2hdnG1 THR 28 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2hdnG1 ALA 29 H 0.01 0.48 -0.18 -0.55 8.40 8.16 2hdnG1 ALA 29 HA 0.01 0.00 0.39 -0.75 4.34 3.99 2hdnG1 ALA 29 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 2hdnG1 ALA 30 H 0.01 0.55 -0.10 -0.55 8.40 8.31 2hdnG1 ALA 30 HA 0.00 -0.03 0.42 -0.75 4.34 3.97 2hdnG1 ALA 30 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2hdnG1 ILE 31 H 0.01 0.67 -0.09 -0.55 8.25 8.28 2hdnG1 ILE 31 HA 0.01 -0.01 0.37 -0.75 4.18 3.81 2hdnG1 ILE 31 HB 0.01 0.10 0.17 -0.04 1.89 2.12 2hdnG1 ILE 31 HG12 0.01 -0.05 0.02 -0.04 1.49 1.43 2hdnG1 ILE 31 HG13 0.01 0.25 0.09 -0.04 1.21 1.51 2hdnG1 ILE 31 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.78 2hdnG1 ILE 31 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 2hdnG1 THR 32 H 0.01 0.49 -0.09 -0.55 8.28 8.15 2hdnG1 THR 32 HA 0.01 -0.01 0.32 -0.75 4.39 3.96 2hdnG1 THR 32 HB 0.01 0.11 0.15 -0.04 4.32 4.55 2hdnG1 THR 32 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2hdnG1 THR 33 H 0.00 0.57 -0.14 -0.55 8.28 8.17 2hdnG1 THR 33 HA 0.00 0.01 0.48 -0.75 4.39 4.13 2hdnG1 THR 33 HB -0.00 0.04 0.22 -0.04 4.32 4.54 2hdnG1 THR 33 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2hdnG1 VAL 34 H -0.00 0.61 0.13 -0.55 8.24 8.43 2hdnG1 VAL 34 HA -0.03 -0.01 0.38 -0.75 4.13 3.71 2hdnG1 VAL 34 HB -0.00 0.12 0.13 -0.04 2.12 2.32 2hdnG1 VAL 34 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 2hdnG1 VAL 34 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.95 2hdnG1 LEU 35 H 0.01 0.63 -0.25 -0.55 8.37 8.22 2hdnG1 LEU 35 HA 0.03 0.04 0.51 -0.75 4.35 4.18 2hdnG1 LEU 35 HB2 0.05 0.15 0.11 -0.04 1.64 1.91 2hdnG1 LEU 35 HB3 0.12 -0.05 -0.04 -0.04 1.64 1.63 2hdnG1 LEU 35 HG 0.06 0.06 0.05 -0.04 1.64 1.77 2hdnG1 LEU 35 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2hdnG1 LEU 35 HD23 0.23 -0.01 -0.02 -0.04 0.89 1.05 2hdnG1 ALA 36 H 0.02 0.53 -0.04 -0.55 8.40 8.37 2hdnG1 ALA 36 HA 0.04 -0.03 0.40 -0.75 4.34 3.99 2hdnG1 ALA 36 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 2hdnG1 LYS 37 H -0.02 0.65 -0.04 -0.55 8.42 8.46 2hdnG1 LYS 37 HA -0.03 -0.00 0.37 -0.75 4.32 3.90 2hdnG1 LYS 37 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.81 2hdnG1 LYS 37 HB3 -0.05 0.08 0.12 -0.04 1.79 1.90 2hdnG1 LYS 37 HG2 -0.06 0.05 -0.25 -0.04 1.46 1.15 2hdnG1 LYS 37 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 2hdnG1 LYS 37 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 2hdnG1 LYS 37 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.55 2hdnG1 LYS 37 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 2hdnG1 LYS 37 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 2hdnG1 THR 38 H -0.12 0.35 -0.41 -0.55 8.28 7.54 2hdnG1 THR 38 HA -0.19 0.13 0.80 -0.75 4.39 4.38 2hdnG1 THR 38 HB -0.54 0.07 0.16 -0.04 4.32 3.97 2hdnG1 THR 38 HG23 -0.75 -0.03 -0.04 -0.04 1.22 0.36 2hdnG1 TYR 39 H -0.04 0.64 0.10 -0.55 8.29 8.44 2hdnG1 TYR 39 HA -0.00 0.23 1.06 -0.75 4.56 5.09 2hdnG1 TYR 39 HB2 -0.00 0.03 0.06 -0.04 3.06 3.10 2hdnG1 TYR 39 HB3 -0.00 -0.06 0.17 -0.04 2.98 3.06 2hdnG1 TYR 39 HD2 -0.00 0.02 0.02 -0.04 7.15 7.15 2hdnG1 TYR 39 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.75 2hdnG1 GLY 40 H 0.03 0.52 -0.05 -0.55 8.43 8.39 2hdnG1 GLY 40 HA2 0.04 0.05 0.24 -0.51 4.01 3.83 2hdnG1 GLY 40 HA3 0.05 0.02 0.25 -0.51 4.01 3.83