============================================================================= 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. TRP 36 1.040 3.139 6.352 1.916 -99.200 -91.000 TRP6 36 1.020 5.393 6.716 2.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hd6A12 ASP 1 HA 0.00 0.08 0.18 -0.75 4.63 4.13 1hd6A12 ASP 1 HB2 -0.00 -0.00 0.13 -0.04 2.71 2.79 1hd6A12 ASP 1 HB3 -0.00 0.11 0.08 -0.04 2.70 2.84 1hd6A12 ILE 2 H -0.00 0.20 0.09 -0.55 8.25 7.99 1hd6A12 ILE 2 HA 0.00 0.10 0.26 -0.75 4.18 3.79 1hd6A12 ILE 2 HB 0.00 0.04 0.10 -0.04 1.89 1.99 1hd6A12 ILE 2 HG12 0.00 0.06 -0.05 -0.04 1.49 1.46 1hd6A12 ILE 2 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.15 1hd6A12 ILE 2 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.70 1hd6A12 ILE 2 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1hd6A12 CYS 3 H -0.00 0.07 -0.35 -0.55 8.50 7.67 1hd6A12 CYS 3 HA -0.01 0.09 0.53 -0.75 4.58 4.44 1hd6A12 CYS 3 HB2 -0.01 -0.05 0.07 -0.04 2.97 2.95 1hd6A12 CYS 3 HB3 -0.01 0.11 -0.08 -0.04 2.97 2.96 1hd6A12 ASP 4 H -0.00 0.26 -0.22 -0.55 8.40 7.89 1hd6A12 ASP 4 HA 0.00 0.03 0.38 -0.75 4.63 4.29 1hd6A12 ASP 4 HB2 0.00 -0.04 0.10 -0.04 2.71 2.73 1hd6A12 ASP 4 HB3 0.00 0.27 0.14 -0.04 2.70 3.07 1hd6A12 ILE 5 H 0.00 0.49 -0.20 -0.55 8.25 7.99 1hd6A12 ILE 5 HA 0.01 0.05 0.32 -0.75 4.18 3.81 1hd6A12 ILE 5 HB 0.01 0.06 0.14 -0.04 1.89 2.06 1hd6A12 ILE 5 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 1hd6A12 ILE 5 HG13 0.00 0.21 -0.17 -0.04 1.21 1.21 1hd6A12 ILE 5 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 1hd6A12 ILE 5 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 1hd6A12 ALA 6 H 0.00 0.71 -0.11 -0.55 8.40 8.46 1hd6A12 ALA 6 HA 0.02 -0.01 0.25 -0.75 4.34 3.84 1hd6A12 ALA 6 HB3 -0.00 0.05 -0.11 -0.04 1.41 1.31 1hd6A12 ILE 7 H 0.00 0.54 -0.31 -0.55 8.25 7.94 1hd6A12 ILE 7 HA 0.01 -0.01 0.49 -0.75 4.18 3.92 1hd6A12 ILE 7 HB 0.00 0.09 0.10 -0.04 1.89 2.04 1hd6A12 ILE 7 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.35 1hd6A12 ILE 7 HG13 -0.01 0.02 -0.00 -0.04 1.21 1.17 1hd6A12 ILE 7 HG23 0.01 0.00 -0.16 -0.04 0.93 0.73 1hd6A12 ILE 7 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 1hd6A12 ALA 8 H 0.02 0.63 -0.06 -0.55 8.40 8.44 1hd6A12 ALA 8 HA 0.03 0.03 0.39 -0.75 4.34 4.04 1hd6A12 ALA 8 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1hd6A12 GLN 9 H 0.03 0.53 -0.22 -0.55 8.47 8.26 1hd6A12 GLN 9 HA 0.03 0.08 0.55 -0.75 4.36 4.27 1hd6A12 GLN 9 HB2 0.03 0.02 -0.04 -0.04 2.15 2.12 1hd6A12 GLN 9 HB3 0.03 -0.07 0.02 -0.04 2.02 1.95 1hd6A12 GLN 9 HG2 0.02 0.02 -0.02 -0.04 2.40 2.37 1hd6A12 GLN 9 HG3 0.02 0.01 -0.09 -0.04 2.39 2.29 1hd6A12 GLN 9 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1hd6A12 GLN 9 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.56 1hd6A12 CYS 10 H 0.06 0.15 -0.81 -0.55 8.50 7.36 1hd6A12 CYS 10 HA 0.10 -0.04 0.41 -0.75 4.58 4.30 1hd6A12 CYS 10 HB2 0.38 -0.07 0.09 -0.04 2.97 3.32 1hd6A12 CYS 10 HB3 0.17 0.11 0.11 -0.04 2.97 3.32 1hd6A12 SER 11 H 0.06 0.40 -0.03 -0.55 8.46 8.35 1hd6A12 SER 11 HA 0.14 0.27 0.87 -0.75 4.49 5.02 1hd6A12 SER 11 HB2 0.06 0.39 -0.24 -0.04 3.95 4.12 1hd6A12 SER 11 HB3 0.04 -0.06 0.04 -0.04 3.93 3.91 1hd6A12 LEU 12 H 0.10 0.30 0.15 -0.55 8.37 8.37 1hd6A12 LEU 12 HA -0.06 0.08 0.51 -0.75 4.35 4.13 1hd6A12 LEU 12 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 1hd6A12 LEU 12 HB3 -0.06 0.01 0.07 -0.04 1.64 1.62 1hd6A12 LEU 12 HG -0.29 0.01 0.05 -0.04 1.64 1.37 1hd6A12 LEU 12 HD13 -0.27 0.02 0.02 -0.04 0.93 0.66 1hd6A12 LEU 12 HD23 -0.25 0.01 0.01 -0.04 0.89 0.62 1hd6A12 THR 13 H 0.05 0.12 -0.16 -0.55 8.28 7.74 1hd6A12 THR 13 HA 0.01 0.13 0.51 -0.75 4.39 4.29 1hd6A12 THR 13 HB 0.03 0.00 0.10 -0.04 4.32 4.41 1hd6A12 THR 13 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 1hd6A12 LEU 14 H 0.02 0.14 -0.16 -0.55 8.37 7.82 1hd6A12 LEU 14 HA 0.01 0.06 0.30 -0.75 4.35 3.97 1hd6A12 LEU 14 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 1hd6A12 LEU 14 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 1hd6A12 LEU 14 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1hd6A12 LEU 14 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1hd6A12 LEU 14 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 1hd6A12 CYS 15 H -0.00 0.26 -0.74 -0.55 8.50 7.47 1hd6A12 CYS 15 HA -0.02 -0.05 0.33 -0.75 4.58 4.09 1hd6A12 CYS 15 HB2 -0.04 0.18 0.09 -0.04 2.97 3.16 1hd6A12 CYS 15 HB3 -0.04 -0.03 -0.01 -0.04 2.97 2.85 1hd6A12 GLN 16 H -0.01 0.53 -0.39 -0.55 8.47 8.06 1hd6A12 GLN 16 HA -0.01 0.07 0.49 -0.75 4.36 4.16 1hd6A12 GLN 16 HB2 -0.00 0.17 0.12 -0.04 2.15 2.39 1hd6A12 GLN 16 HB3 -0.00 -0.05 0.09 -0.04 2.02 2.02 1hd6A12 GLN 16 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.34 1hd6A12 GLN 16 HG3 -0.01 0.02 0.03 -0.04 2.39 2.38 1hd6A12 GLN 16 HE21 -0.00 0.26 0.12 -0.04 6.97 7.31 1hd6A12 GLN 16 HE22 0.01 -0.10 0.01 -0.04 7.69 7.57 1hd6A12 ASP 17 H -0.00 0.45 -0.38 -0.55 8.40 7.92 1hd6A12 ASP 17 HA -0.00 0.07 0.66 -0.75 4.63 4.60 1hd6A12 ASP 17 HB2 0.00 0.13 0.11 -0.04 2.71 2.91 1hd6A12 ASP 17 HB3 -0.00 -0.11 0.00 -0.04 2.70 2.55 1hd6A12 CYS 18 H -0.01 0.22 -0.28 -0.55 8.50 7.89 1hd6A12 CYS 18 HA -0.01 -0.08 0.36 -0.75 4.58 4.10 1hd6A12 CYS 18 HB2 -0.01 -0.07 -0.12 -0.04 2.97 2.73 1hd6A12 CYS 18 HB3 -0.01 0.22 0.06 -0.04 2.97 3.20 1hd6A12 GLU 19 H -0.01 0.03 0.15 -0.55 8.60 8.23 1hd6A12 GLU 19 HA -0.01 0.15 0.46 -0.75 4.29 4.14 1hd6A12 GLU 19 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 1hd6A12 GLU 19 HB3 -0.01 -0.14 0.19 -0.04 1.99 2.00 1hd6A12 GLU 19 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.13 1hd6A12 GLU 19 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 1hd6A12 ASN 20 H -0.01 0.05 -0.08 -0.55 8.53 7.93 1hd6A12 ASN 20 HA -0.02 0.15 0.22 -0.75 4.76 4.37 1hd6A12 ASN 20 HB2 -0.02 -0.00 0.12 -0.04 2.88 2.94 1hd6A12 ASN 20 HB3 -0.01 0.04 0.06 -0.04 2.79 2.83 1hd6A12 ASN 20 HD21 -0.03 -0.24 0.10 -0.04 7.03 6.82 1hd6A12 ASN 20 HD22 -0.02 0.10 -0.13 -0.04 7.74 7.65 1hd6A12 THR 21 H -0.02 0.72 -0.01 -0.55 8.28 8.42 1hd6A12 THR 21 HA -0.03 0.15 0.08 -0.75 4.39 3.83 1hd6A12 THR 21 HB -0.02 -0.03 0.14 -0.04 4.32 4.36 1hd6A12 THR 21 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.00 1hd6A12 PRO 22 HA -0.06 0.06 0.34 -0.51 4.44 4.26 1hd6A12 PRO 22 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.22 1hd6A12 PRO 22 HB3 -0.04 0.05 0.10 -0.04 2.02 2.08 1hd6A12 PRO 22 HG2 -0.03 0.01 0.01 -0.04 2.03 1.98 1hd6A12 PRO 22 HG3 -0.03 0.08 0.04 -0.04 2.03 2.08 1hd6A12 PRO 22 HD2 -0.03 0.08 -0.15 -0.04 3.68 3.55 1hd6A12 PRO 22 HD3 -0.03 0.15 0.14 -0.04 3.65 3.88 1hd6A12 ILE 23 H -0.04 0.30 -0.17 -0.55 8.25 7.79 1hd6A12 ILE 23 HA -0.04 0.07 0.54 -0.75 4.18 3.99 1hd6A12 ILE 23 HB -0.03 0.10 0.15 -0.04 1.89 2.07 1hd6A12 ILE 23 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 1hd6A12 ILE 23 HG13 -0.02 0.00 0.02 -0.04 1.21 1.17 1hd6A12 ILE 23 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.80 1hd6A12 ILE 23 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1hd6A12 CYS 24 H -0.04 0.55 -0.22 -0.55 8.50 8.23 1hd6A12 CYS 24 HA -0.04 0.03 0.47 -0.75 4.58 4.28 1hd6A12 CYS 24 HB2 -0.03 -0.11 -0.04 -0.04 2.97 2.75 1hd6A12 CYS 24 HB3 -0.04 0.21 0.03 -0.04 2.97 3.13 1hd6A12 GLU 25 H -0.08 0.70 0.05 -0.55 8.60 8.72 1hd6A12 GLU 25 HA -0.19 -0.03 0.36 -0.75 4.29 3.67 1hd6A12 GLU 25 HB2 -0.11 0.10 0.21 -0.04 2.09 2.24 1hd6A12 GLU 25 HB3 -0.19 -0.01 -0.00 -0.04 1.99 1.75 1hd6A12 GLU 25 HG2 -0.11 -0.07 0.06 -0.04 2.34 2.17 1hd6A12 GLU 25 HG3 -0.08 0.14 -0.08 -0.04 2.34 2.28 1hd6A12 LEU 26 H -0.11 0.62 -0.25 -0.55 8.37 8.09 1hd6A12 LEU 26 HA -0.15 -0.00 0.39 -0.75 4.35 3.83 1hd6A12 LEU 26 HB2 -0.08 0.06 0.16 -0.04 1.64 1.74 1hd6A12 LEU 26 HB3 -0.06 0.11 0.20 -0.04 1.64 1.85 1hd6A12 LEU 26 HG -0.06 -0.02 0.04 -0.04 1.64 1.56 1hd6A12 LEU 26 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 1hd6A12 LEU 26 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 1hd6A12 ALA 27 H -0.08 0.50 -0.18 -0.55 8.40 8.09 1hd6A12 ALA 27 HA -0.04 0.01 0.48 -0.75 4.34 4.04 1hd6A12 ALA 27 HB3 -0.03 0.01 0.12 -0.04 1.41 1.46 1hd6A12 VAL 28 H -0.13 0.64 -0.15 -0.55 8.24 8.05 1hd6A12 VAL 28 HA -0.02 0.02 0.41 -0.75 4.13 3.79 1hd6A12 VAL 28 HB -0.28 0.11 0.11 -0.04 2.12 2.02 1hd6A12 VAL 28 HG13 -0.32 -0.04 -0.28 -0.04 0.97 0.28 1hd6A12 VAL 28 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.67 1hd6A12 LYS 29 H -0.40 0.57 -0.08 -0.55 8.42 7.95 1hd6A12 LYS 29 HA -0.10 0.07 0.46 -0.75 4.32 3.99 1hd6A12 LYS 29 HB2 -0.23 0.08 0.12 -0.04 1.87 1.80 1hd6A12 LYS 29 HB3 -0.11 -0.04 0.03 -0.04 1.79 1.63 1hd6A12 LYS 29 HG2 -2.03 -0.06 -0.00 -0.04 1.46 -0.68 1hd6A12 LYS 29 HG3 -0.84 0.17 0.04 -0.04 1.46 0.78 1hd6A12 LYS 29 HD2 -0.43 -0.08 -0.08 -0.04 1.69 1.06 1hd6A12 LYS 29 HD3 -0.25 0.01 -0.03 -0.04 1.68 1.36 1hd6A12 LYS 29 HE2 -0.54 -0.05 -0.01 -0.04 2.99 2.34 1hd6A12 LYS 29 HE3 -0.13 -0.04 -0.02 -0.04 2.99 2.76 1hd6A12 GLY 30 H -0.06 0.36 -0.32 -0.55 8.43 7.86 1hd6A12 GLY 30 HA2 0.01 -0.04 0.34 -0.51 4.01 3.80 1hd6A12 GLY 30 HA3 0.04 -0.08 0.44 -0.51 4.01 3.89 1hd6A12 SER 31 H 0.05 0.47 -0.03 -0.55 8.46 8.41 1hd6A12 SER 31 HA 0.05 -0.05 0.10 -0.75 4.49 3.84 1hd6A12 SER 31 HB2 0.06 -0.05 -0.00 -0.04 3.95 3.91 1hd6A12 SER 31 HB3 0.04 -0.12 0.03 -0.04 3.93 3.83 1hd6A12 CYS 32 H 0.25 0.45 0.11 -0.55 8.50 8.75 1hd6A12 CYS 32 HA 0.09 0.10 0.81 -0.75 4.58 4.83 1hd6A12 CYS 32 HB2 0.35 -0.04 0.08 -0.04 2.97 3.32 1hd6A12 CYS 32 HB3 0.05 0.10 0.01 -0.04 2.97 3.09 1hd6A12 PRO 33 HA 0.03 0.12 0.54 -0.51 4.44 4.62 1hd6A12 PRO 33 HB2 -0.11 0.10 0.04 -0.04 2.28 2.27 1hd6A12 PRO 33 HB3 -0.03 -0.03 0.12 -0.04 2.02 2.04 1hd6A12 PRO 33 HG2 -0.11 0.04 0.02 -0.04 2.03 1.94 1hd6A12 PRO 33 HG3 -0.04 -0.03 0.08 -0.04 2.03 1.99 1hd6A12 PRO 33 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 1hd6A12 PRO 33 HD3 0.01 0.14 0.21 -0.04 3.65 3.97 1hd6A12 PRO 34 HA -2.14 -0.02 0.36 -0.51 4.44 2.13 1hd6A12 PRO 34 HB2 -0.46 -0.03 0.01 -0.04 2.28 1.76 1hd6A12 PRO 34 HB3 -0.54 0.01 0.10 -0.04 2.02 1.56 1hd6A12 PRO 34 HG2 -0.17 0.01 0.07 -0.04 2.03 1.90 1hd6A12 PRO 34 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 1hd6A12 PRO 34 HD2 -0.09 0.06 0.24 -0.04 3.68 3.85 1hd6A12 PRO 34 HD3 0.06 0.21 0.22 -0.04 3.65 4.09 1hd6A12 PRO 35 HA -1.17 0.03 0.37 -0.51 4.44 3.16 1hd6A12 PRO 35 HB2 -0.15 -0.01 -0.01 -0.04 2.28 2.06 1hd6A12 PRO 35 HB3 -0.22 0.02 0.09 -0.04 2.02 1.87 1hd6A12 PRO 35 HG2 -0.18 -0.01 0.01 -0.04 2.03 1.81 1hd6A12 PRO 35 HG3 -0.13 0.02 0.06 -0.04 2.03 1.93 1hd6A12 PRO 35 HD2 -0.23 0.13 0.38 -0.04 3.68 3.92 1hd6A12 PRO 35 HD3 -0.22 0.07 0.12 -0.04 3.65 3.58 1hd6A12 TRP 36 H -0.06 0.05 0.04 -0.55 7.97 7.46 1hd6A12 TRP 36 HA 0.00 0.28 0.39 -0.75 4.62 4.53 1hd6A12 TRP 36 HB2 0.00 -0.20 0.17 -0.04 3.23 3.16 1hd6A12 TRP 36 HB3 0.00 0.14 -0.09 -0.04 3.23 3.24 1hd6A12 TRP 36 HD1 0.00 0.04 -0.19 -0.04 7.22 7.03 1hd6A12 TRP 36 HE1 0.00 0.62 -0.15 -0.04 10.20 10.63 1hd6A12 TRP 36 HE3 0.00 -0.07 0.05 -0.04 7.59 7.54 1hd6A12 TRP 36 HZ2 0.00 0.14 -0.00 -0.04 7.44 7.53 1hd6A12 TRP 36 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 1hd6A12 TRP 36 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 1hd6A12 SER 37 H -0.12 0.62 -0.02 -0.55 8.46 8.39 1hd6A12 SER 37 HA 0.03 0.13 0.66 -0.75 4.49 4.56 1hd6A12 SER 37 HB2 -0.03 -0.09 -0.16 -0.04 3.95 3.63 1hd6A12 SER 37 HB3 -0.06 0.09 0.01 -0.04 3.93 3.94