============================================================================= 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 42.402 17.149 1.634 -99.200 -91.000 HIS 12 0.900 19.988 3.813 -10.740 -99.200 -91.000 HIS 15 0.900 24.098 3.654 -14.032 -99.200 -91.000 TYR 32 0.840 50.618 11.309 -12.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hdnK1 THR 8 HA 0.01 -0.09 0.20 -0.75 4.39 3.75 2hdnK1 THR 8 HB 0.01 0.02 -0.03 -0.04 4.32 4.27 2hdnK1 THR 8 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 2hdnK1 LYS 9 H 0.01 0.03 0.07 -0.55 8.42 7.98 2hdnK1 LYS 9 HA 0.00 0.09 0.37 -0.75 4.32 4.03 2hdnK1 LYS 9 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 2hdnK1 LYS 9 HB3 -0.00 0.16 -0.02 -0.04 1.79 1.88 2hdnK1 LYS 9 HG2 -0.02 0.01 0.04 -0.04 1.46 1.46 2hdnK1 LYS 9 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.44 2hdnK1 LYS 9 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 2hdnK1 LYS 9 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 2hdnK1 LYS 9 HE2 -0.04 0.00 0.01 -0.04 2.99 2.93 2hdnK1 LYS 9 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2hdnK1 PRO 10 HA 0.04 0.06 0.46 -0.51 4.44 4.48 2hdnK1 PRO 10 HB2 0.00 -0.02 -0.05 -0.04 2.28 2.17 2hdnK1 PRO 10 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 2hdnK1 PRO 10 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 2hdnK1 PRO 10 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2hdnK1 PRO 10 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 2hdnK1 PRO 10 HD3 -0.00 0.17 0.22 -0.04 3.65 4.00 2hdnK1 HIS 11 H 0.11 0.15 0.17 -0.55 8.41 8.30 2hdnK1 HIS 11 HA -0.00 0.16 0.88 -0.75 4.63 4.91 2hdnK1 HIS 11 HB2 -0.00 0.09 -0.02 -0.04 3.26 3.28 2hdnK1 HIS 11 HB3 -0.00 -0.04 0.13 -0.04 3.20 3.25 2hdnK1 HIS 11 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.92 2hdnK1 HIS 11 HE1 0.00 -0.04 -0.13 -0.04 7.75 7.54 2hdnK1 VAL 12 H -0.29 0.25 0.13 -0.55 8.24 7.78 2hdnK1 VAL 12 HA 0.02 0.20 1.03 -0.75 4.13 4.62 2hdnK1 VAL 12 HB -0.07 -0.01 -0.02 -0.04 2.12 1.98 2hdnK1 VAL 12 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2hdnK1 VAL 12 HG23 -0.02 0.02 -0.27 -0.04 0.95 0.64 2hdnK1 ASN 13 H 0.02 0.18 0.13 -0.55 8.53 8.32 2hdnK1 ASN 13 HA -0.01 0.15 0.88 -0.75 4.76 5.02 2hdnK1 ASN 13 HB2 0.04 -0.02 0.15 -0.04 2.88 3.00 2hdnK1 ASN 13 HB3 0.03 0.05 -0.01 -0.04 2.79 2.82 2hdnK1 ASN 13 HD21 0.10 0.02 -0.05 -0.04 7.03 7.06 2hdnK1 ASN 13 HD22 0.07 -0.01 0.02 -0.04 7.74 7.78 2hdnK1 VAL 14 H -0.01 0.21 0.18 -0.55 8.24 8.07 2hdnK1 VAL 14 HA -0.00 0.21 0.89 -0.75 4.13 4.47 2hdnK1 VAL 14 HB -0.00 -0.04 0.13 -0.04 2.12 2.16 2hdnK1 VAL 14 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 2hdnK1 VAL 14 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 2hdnK1 GLY 15 H 0.00 0.36 0.22 -0.55 8.43 8.47 2hdnK1 GLY 15 HA2 0.00 0.06 0.41 -0.51 4.01 3.97 2hdnK1 GLY 15 HA3 0.00 0.08 0.32 -0.51 4.01 3.91 2hdnK1 THR 16 H 0.00 0.17 0.14 -0.55 8.28 8.05 2hdnK1 THR 16 HA 0.01 0.18 0.93 -0.75 4.39 4.76 2hdnK1 THR 16 HB 0.01 -0.01 -0.00 -0.04 4.32 4.28 2hdnK1 THR 16 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 2hdnK1 ILE 17 H 0.01 0.22 0.18 -0.55 8.25 8.12 2hdnK1 ILE 17 HA -0.00 0.20 0.86 -0.75 4.18 4.49 2hdnK1 ILE 17 HB 0.00 -0.05 0.11 -0.04 1.89 1.91 2hdnK1 ILE 17 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 2hdnK1 ILE 17 HG13 0.02 0.00 -0.27 -0.04 1.21 0.92 2hdnK1 ILE 17 HG23 0.00 0.02 -0.20 -0.04 0.93 0.71 2hdnK1 ILE 17 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2hdnK1 GLY 18 H -0.01 0.18 0.14 -0.55 8.43 8.19 2hdnK1 GLY 18 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 2hdnK1 GLY 18 HA3 0.04 0.21 0.83 -0.51 4.01 4.59 2hdnK1 HIS 19 H 0.01 0.13 0.14 -0.55 8.41 8.15 2hdnK1 HIS 19 HA -0.15 0.06 0.38 -0.75 4.63 4.17 2hdnK1 HIS 19 HB2 -0.29 -0.00 0.15 -0.04 3.26 3.08 2hdnK1 HIS 19 HB3 -1.35 0.04 0.04 -0.04 3.20 1.88 2hdnK1 HIS 19 HD2 -0.25 0.27 0.00 -0.04 6.97 6.94 2hdnK1 HIS 19 HE1 -0.04 0.02 0.03 -0.04 7.75 7.71 2hdnK1 VAL 20 H -0.81 0.12 0.20 -0.55 8.24 7.20 2hdnK1 VAL 20 HA -0.12 0.01 0.45 -0.75 4.13 3.72 2hdnK1 VAL 20 HB -0.19 0.05 0.16 -0.04 2.12 2.10 2hdnK1 VAL 20 HG13 -0.32 0.01 0.07 -0.04 0.97 0.69 2hdnK1 VAL 20 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 2hdnK1 ASP 21 H -0.01 0.09 0.20 -0.55 8.40 8.13 2hdnK1 ASP 21 HA 0.05 -0.05 0.37 -0.75 4.63 4.25 2hdnK1 ASP 21 HB2 0.09 0.17 -0.27 -0.04 2.71 2.65 2hdnK1 ASP 21 HB3 0.09 0.04 0.18 -0.04 2.70 2.97 2hdnK1 HIS 22 H 0.12 0.32 -0.45 -0.55 8.41 7.86 2hdnK1 HIS 22 HA 0.03 0.21 0.63 -0.75 4.63 4.75 2hdnK1 HIS 22 HB2 0.06 0.12 0.02 -0.04 3.26 3.41 2hdnK1 HIS 22 HB3 0.03 -0.01 0.07 -0.04 3.20 3.25 2hdnK1 HIS 22 HD2 0.07 0.05 -0.27 -0.04 6.97 6.78 2hdnK1 HIS 22 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.69 2hdnK1 GLY 23 H 0.08 -0.08 -0.22 -0.55 8.43 7.67 2hdnK1 GLY 23 HA2 0.04 -0.01 0.20 -0.51 4.01 3.73 2hdnK1 GLY 23 HA3 0.04 0.34 0.84 -0.51 4.01 4.73 2hdnK1 LYS 24 H 0.05 0.09 -0.01 -0.55 8.42 8.00 2hdnK1 LYS 24 HA 0.03 0.14 0.28 -0.75 4.32 4.01 2hdnK1 LYS 24 HB2 0.01 -0.08 0.05 -0.04 1.87 1.81 2hdnK1 LYS 24 HB3 0.01 0.08 -0.08 -0.04 1.79 1.76 2hdnK1 LYS 24 HG2 0.03 0.12 -0.19 -0.04 1.46 1.38 2hdnK1 LYS 24 HG3 0.04 -0.08 -0.12 -0.04 1.46 1.25 2hdnK1 LYS 24 HD2 0.00 0.09 -0.51 -0.04 1.69 1.23 2hdnK1 LYS 24 HD3 0.00 0.01 -0.67 -0.04 1.68 0.98 2hdnK1 LYS 24 HE2 -0.01 -0.07 -0.08 -0.04 2.99 2.78 2hdnK1 LYS 24 HE3 -0.03 0.06 -0.10 -0.04 2.99 2.88 2hdnK1 THR 25 H 0.01 0.04 -0.14 -0.55 8.28 7.65 2hdnK1 THR 25 HA 0.01 0.14 0.45 -0.75 4.39 4.24 2hdnK1 THR 25 HB 0.01 -0.00 0.02 -0.04 4.32 4.30 2hdnK1 THR 25 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 2hdnK1 THR 26 H 0.02 0.04 -0.23 -0.55 8.28 7.56 2hdnK1 THR 26 HA 0.01 0.09 0.45 -0.75 4.39 4.18 2hdnK1 THR 26 HB 0.01 0.08 0.08 -0.04 4.32 4.45 2hdnK1 THR 26 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 2hdnK1 LEU 27 H 0.01 0.60 -0.11 -0.55 8.37 8.33 2hdnK1 LEU 27 HA 0.01 0.03 0.42 -0.75 4.35 4.05 2hdnK1 LEU 27 HB2 0.01 0.03 0.07 -0.04 1.64 1.71 2hdnK1 LEU 27 HB3 0.02 0.12 0.11 -0.04 1.64 1.84 2hdnK1 LEU 27 HG 0.01 -0.01 -0.24 -0.04 1.64 1.35 2hdnK1 LEU 27 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2hdnK1 LEU 27 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2hdnK1 THR 28 H 0.01 0.42 -0.19 -0.55 8.28 7.97 2hdnK1 THR 28 HA 0.01 0.00 0.36 -0.75 4.39 4.01 2hdnK1 THR 28 HB 0.01 0.11 0.21 -0.04 4.32 4.60 2hdnK1 THR 28 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.12 2hdnK1 ALA 29 H 0.01 0.47 -0.19 -0.55 8.40 8.14 2hdnK1 ALA 29 HA 0.00 0.00 0.40 -0.75 4.34 3.99 2hdnK1 ALA 29 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2hdnK1 ALA 30 H 0.00 0.59 -0.06 -0.55 8.40 8.39 2hdnK1 ALA 30 HA -0.00 -0.04 0.42 -0.75 4.34 3.96 2hdnK1 ALA 30 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 2hdnK1 ILE 31 H 0.01 0.71 -0.09 -0.55 8.25 8.32 2hdnK1 ILE 31 HA 0.01 -0.01 0.36 -0.75 4.18 3.78 2hdnK1 ILE 31 HB 0.01 0.10 0.16 -0.04 1.89 2.12 2hdnK1 ILE 31 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 2hdnK1 ILE 31 HG13 0.01 0.18 0.05 -0.04 1.21 1.41 2hdnK1 ILE 31 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2hdnK1 ILE 31 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.75 2hdnK1 THR 32 H 0.01 0.49 -0.05 -0.55 8.28 8.18 2hdnK1 THR 32 HA 0.01 -0.00 0.33 -0.75 4.39 3.98 2hdnK1 THR 32 HB 0.01 -0.04 0.03 -0.04 4.32 4.28 2hdnK1 THR 32 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 2hdnK1 THR 33 H 0.00 0.57 -0.19 -0.55 8.28 8.12 2hdnK1 THR 33 HA -0.00 0.01 0.49 -0.75 4.39 4.13 2hdnK1 THR 33 HB -0.01 0.05 0.22 -0.04 4.32 4.55 2hdnK1 THR 33 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 2hdnK1 VAL 34 H -0.01 0.58 0.16 -0.55 8.24 8.42 2hdnK1 VAL 34 HA -0.04 -0.02 0.38 -0.75 4.13 3.69 2hdnK1 VAL 34 HB -0.01 0.12 0.12 -0.04 2.12 2.30 2hdnK1 VAL 34 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.74 2hdnK1 VAL 34 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.95 2hdnK1 LEU 35 H 0.00 0.63 -0.28 -0.55 8.37 8.17 2hdnK1 LEU 35 HA -0.02 0.04 0.49 -0.75 4.35 4.10 2hdnK1 LEU 35 HB2 0.04 0.15 0.10 -0.04 1.64 1.89 2hdnK1 LEU 35 HB3 0.11 -0.05 -0.06 -0.04 1.64 1.60 2hdnK1 LEU 35 HG 0.05 0.05 0.03 -0.04 1.64 1.73 2hdnK1 LEU 35 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.87 2hdnK1 LEU 35 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.00 2hdnK1 ALA 36 H 0.01 0.51 -0.04 -0.55 8.40 8.33 2hdnK1 ALA 36 HA 0.03 -0.02 0.46 -0.75 4.34 4.05 2hdnK1 ALA 36 HB3 0.01 0.02 0.16 -0.04 1.41 1.57 2hdnK1 LYS 37 H -0.03 0.65 -0.01 -0.55 8.42 8.48 2hdnK1 LYS 37 HA -0.03 0.00 0.38 -0.75 4.32 3.92 2hdnK1 LYS 37 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.82 2hdnK1 LYS 37 HB3 -0.05 0.08 0.11 -0.04 1.79 1.89 2hdnK1 LYS 37 HG2 -0.06 0.04 -0.25 -0.04 1.46 1.15 2hdnK1 LYS 37 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.38 2hdnK1 LYS 37 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 2hdnK1 LYS 37 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2hdnK1 LYS 37 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 2hdnK1 LYS 37 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2hdnK1 THR 38 H -0.13 0.33 -0.42 -0.55 8.28 7.52 2hdnK1 THR 38 HA -0.17 0.13 0.80 -0.75 4.39 4.40 2hdnK1 THR 38 HB -0.53 0.08 0.15 -0.04 4.32 3.98 2hdnK1 THR 38 HG23 -0.77 -0.03 -0.06 -0.04 1.22 0.32 2hdnK1 TYR 39 H -0.05 0.61 0.08 -0.55 8.29 8.39 2hdnK1 TYR 39 HA -0.00 0.25 1.12 -0.75 4.56 5.17 2hdnK1 TYR 39 HB2 -0.00 0.04 0.07 -0.04 3.06 3.13 2hdnK1 TYR 39 HB3 -0.00 -0.06 0.18 -0.04 2.98 3.06 2hdnK1 TYR 39 HD2 -0.00 0.03 0.02 -0.04 7.15 7.16 2hdnK1 TYR 39 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.75 2hdnK1 GLY 40 H 0.04 0.51 -0.05 -0.55 8.43 8.38 2hdnK1 GLY 40 HA2 0.04 0.06 0.24 -0.51 4.01 3.84 2hdnK1 GLY 40 HA3 0.05 0.02 0.26 -0.51 4.01 3.83