============================================================================= 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 19 1.040 -1.183 5.783 -26.891 -99.200 -91.000 TRP6 19 1.020 -1.311 5.885 -29.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bh1A19 GLY 1 HA2 0.00 0.00 0.19 -0.51 4.01 3.69 1bh1A19 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.62 1bh1A19 ILE 2 H 0.00 0.08 0.14 -0.55 8.25 7.92 1bh1A19 ILE 2 HA 0.00 0.23 0.89 -0.75 4.18 4.55 1bh1A19 ILE 2 HB 0.00 -0.01 -0.02 -0.04 1.89 1.83 1bh1A19 ILE 2 HG12 0.00 0.07 0.01 -0.04 1.49 1.54 1bh1A19 ILE 2 HG13 0.00 0.00 0.08 -0.04 1.21 1.25 1bh1A19 ILE 2 HG23 0.00 0.03 -0.06 -0.04 0.93 0.87 1bh1A19 ILE 2 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 1bh1A19 GLY 3 H 0.00 0.05 0.11 -0.55 8.43 8.04 1bh1A19 GLY 3 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 1bh1A19 GLY 3 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 1bh1A19 ALA 4 H 0.00 0.01 -0.61 -0.55 8.40 7.26 1bh1A19 ALA 4 HA 0.00 0.19 0.82 -0.75 4.34 4.60 1bh1A19 ALA 4 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 1bh1A19 VAL 5 H 0.00 0.03 0.00 -0.55 8.24 7.73 1bh1A19 VAL 5 HA 0.01 0.01 0.38 -0.75 4.13 3.77 1bh1A19 VAL 5 HB 0.00 -0.00 0.25 -0.04 2.12 2.33 1bh1A19 VAL 5 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.92 1bh1A19 VAL 5 HG23 0.00 0.01 0.16 -0.04 0.95 1.08 1bh1A19 LEU 6 H 0.00 0.57 -0.18 -0.55 8.37 8.22 1bh1A19 LEU 6 HA 0.00 0.02 0.31 -0.75 4.35 3.92 1bh1A19 LEU 6 HB2 0.00 0.04 -0.08 -0.04 1.64 1.56 1bh1A19 LEU 6 HB3 0.00 0.03 -0.07 -0.04 1.64 1.56 1bh1A19 LEU 6 HG 0.00 0.09 -0.12 -0.04 1.64 1.57 1bh1A19 LEU 6 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.77 1bh1A19 LEU 6 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1bh1A19 LYS 7 H 0.00 0.22 -0.36 -0.55 8.42 7.73 1bh1A19 LYS 7 HA 0.00 0.02 0.30 -0.75 4.32 3.89 1bh1A19 LYS 7 HB2 0.00 0.05 0.20 -0.04 1.87 2.08 1bh1A19 LYS 7 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1bh1A19 LYS 7 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.40 1bh1A19 LYS 7 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1bh1A19 LYS 7 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1bh1A19 LYS 7 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1bh1A19 LYS 7 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1bh1A19 LYS 7 HE3 0.00 0.07 0.09 -0.04 2.99 3.11 1bh1A19 VAL 8 H 0.01 0.42 -0.26 -0.55 8.24 7.85 1bh1A19 VAL 8 HA 0.01 -0.01 0.38 -0.75 4.13 3.76 1bh1A19 VAL 8 HB 0.01 0.16 0.17 -0.04 2.12 2.41 1bh1A19 VAL 8 HG13 0.01 -0.04 0.00 -0.04 0.97 0.90 1bh1A19 VAL 8 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 1bh1A19 LEU 9 H 0.01 0.44 -0.14 -0.55 8.37 8.13 1bh1A19 LEU 9 HA 0.01 0.12 0.43 -0.75 4.35 4.15 1bh1A19 LEU 9 HB2 0.00 0.10 0.06 -0.04 1.64 1.75 1bh1A19 LEU 9 HB3 0.00 -0.05 0.17 -0.04 1.64 1.72 1bh1A19 LEU 9 HG 0.01 0.21 0.04 -0.04 1.64 1.85 1bh1A19 LEU 9 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1bh1A19 LEU 9 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.77 1bh1A19 THR 10 H 0.00 0.40 -0.87 -0.55 8.28 7.27 1bh1A19 THR 10 HA 0.00 0.11 0.76 -0.75 4.39 4.52 1bh1A19 THR 10 HB 0.00 -0.04 0.09 -0.04 4.32 4.34 1bh1A19 THR 10 HG23 0.00 -0.03 0.01 -0.04 1.22 1.15 1bh1A19 THR 11 H 0.01 0.32 -0.30 -0.55 8.28 7.75 1bh1A19 THR 11 HA 0.01 0.12 0.88 -0.75 4.39 4.64 1bh1A19 THR 11 HB 0.01 -0.12 0.15 -0.04 4.32 4.32 1bh1A19 THR 11 HG23 0.01 -0.02 0.02 -0.04 1.22 1.18 1bh1A19 GLY 12 H 0.01 0.52 0.18 -0.55 8.43 8.59 1bh1A19 GLY 12 HA2 0.01 0.20 0.71 -0.51 4.01 4.43 1bh1A19 GLY 12 HA3 0.02 -0.14 0.36 -0.51 4.01 3.74 1bh1A19 LEU 13 H 0.02 0.07 -0.01 -0.55 8.37 7.91 1bh1A19 LEU 13 HA 0.02 0.15 0.40 -0.75 4.35 4.17 1bh1A19 LEU 13 HB2 0.02 -0.02 -0.26 -0.04 1.64 1.34 1bh1A19 LEU 13 HB3 0.02 -0.15 0.24 -0.04 1.64 1.71 1bh1A19 LEU 13 HG 0.01 0.33 0.29 -0.04 1.64 2.22 1bh1A19 LEU 13 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 1bh1A19 LEU 13 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 1bh1A19 PRO 14 HA 0.03 0.08 0.43 -0.51 4.44 4.47 1bh1A19 PRO 14 HB2 0.02 0.09 0.11 -0.04 2.28 2.46 1bh1A19 PRO 14 HB3 0.02 0.01 0.21 -0.04 2.02 2.22 1bh1A19 PRO 14 HG2 0.02 0.08 0.07 -0.04 2.03 2.16 1bh1A19 PRO 14 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 1bh1A19 PRO 14 HD2 0.02 0.19 -0.00 -0.04 3.68 3.85 1bh1A19 PRO 14 HD3 0.02 -0.01 0.10 -0.04 3.65 3.72 1bh1A19 ALA 15 H 0.06 0.25 0.45 -0.55 8.40 8.61 1bh1A19 ALA 15 HA 0.06 0.17 0.80 -0.75 4.34 4.61 1bh1A19 ALA 15 HB3 0.10 0.04 0.05 -0.04 1.41 1.55 1bh1A19 LEU 16 H 0.08 0.74 0.16 -0.55 8.37 8.80 1bh1A19 LEU 16 HA 0.18 0.07 0.40 -0.75 4.35 4.24 1bh1A19 LEU 16 HB2 0.05 -0.01 0.14 -0.04 1.64 1.77 1bh1A19 LEU 16 HB3 0.04 0.03 -0.02 -0.04 1.64 1.64 1bh1A19 LEU 16 HG 0.01 0.06 0.08 -0.04 1.64 1.75 1bh1A19 LEU 16 HD13 -0.06 0.00 0.05 -0.04 0.93 0.88 1bh1A19 LEU 16 HD23 0.06 0.05 0.10 -0.04 0.89 1.05 1bh1A19 ILE 17 H 0.07 0.14 -0.34 -0.55 8.25 7.56 1bh1A19 ILE 17 HA 0.06 0.03 0.44 -0.75 4.18 3.96 1bh1A19 ILE 17 HB 0.04 0.10 -0.11 -0.04 1.89 1.88 1bh1A19 ILE 17 HG12 0.03 0.10 -0.03 -0.04 1.49 1.54 1bh1A19 ILE 17 HG13 0.04 -0.11 -0.05 -0.04 1.21 1.04 1bh1A19 ILE 17 HG23 0.03 0.03 0.02 -0.04 0.93 0.97 1bh1A19 ILE 17 HD13 0.04 -0.00 -0.27 -0.04 0.88 0.61 1bh1A19 SER 18 H 0.07 0.11 -0.41 -0.55 8.46 7.69 1bh1A19 SER 18 HA 0.02 0.06 0.34 -0.75 4.49 4.16 1bh1A19 SER 18 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 1bh1A19 SER 18 HB3 -0.02 0.00 0.12 -0.04 3.93 3.99 1bh1A19 TRP 19 H 0.22 0.17 -0.93 -0.55 7.97 6.88 1bh1A19 TRP 19 HA 0.00 0.18 0.86 -0.75 4.62 4.91 1bh1A19 TRP 19 HB2 0.00 0.04 0.01 -0.04 3.23 3.24 1bh1A19 TRP 19 HB3 0.00 -0.05 0.18 -0.04 3.23 3.32 1bh1A19 TRP 19 HD1 0.00 -0.06 -0.10 -0.04 7.22 7.03 1bh1A19 TRP 19 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.12 1bh1A19 TRP 19 HE3 0.00 -0.01 -0.19 -0.04 7.59 7.36 1bh1A19 TRP 19 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1bh1A19 TRP 19 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 1bh1A19 TRP 19 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1bh1A19 ILE 20 H 0.26 0.62 0.29 -0.55 8.25 8.87 1bh1A19 ILE 20 HA 0.22 0.16 0.76 -0.75 4.18 4.56 1bh1A19 ILE 20 HB 0.08 0.04 0.18 -0.04 1.89 2.14 1bh1A19 ILE 20 HG12 -0.01 0.02 0.02 -0.04 1.49 1.48 1bh1A19 ILE 20 HG13 0.07 0.02 0.05 -0.04 1.21 1.31 1bh1A19 ILE 20 HG23 0.04 0.00 -0.11 -0.04 0.93 0.83 1bh1A19 ILE 20 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 1bh1A19 LYS 21 H 0.10 0.26 0.24 -0.55 8.42 8.46 1bh1A19 LYS 21 HA 0.05 0.08 0.52 -0.75 4.32 4.21 1bh1A19 LYS 21 HB2 0.05 -0.15 0.27 -0.04 1.87 1.99 1bh1A19 LYS 21 HB3 0.04 0.04 -0.03 -0.04 1.79 1.79 1bh1A19 LYS 21 HG2 0.03 0.03 0.10 -0.04 1.46 1.57 1bh1A19 LYS 21 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1bh1A19 LYS 21 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 1bh1A19 LYS 21 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1bh1A19 LYS 21 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1bh1A19 LYS 21 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1bh1A19 ARG 22 H 0.08 0.10 -0.67 -0.55 8.46 7.41 1bh1A19 ARG 22 HA 0.01 0.13 0.56 -0.75 4.34 4.29 1bh1A19 ARG 22 HB2 0.02 -0.13 -0.05 -0.04 1.90 1.70 1bh1A19 ARG 22 HB3 -0.02 0.21 -0.23 -0.04 1.80 1.73 1bh1A19 ARG 22 HG2 -0.02 -0.02 0.07 -0.04 1.67 1.65 1bh1A19 ARG 22 HG3 -0.02 -0.08 0.00 -0.04 1.67 1.54 1bh1A19 ARG 22 HD2 -0.06 -0.09 0.04 -0.04 3.22 3.07 1bh1A19 ARG 22 HD3 -0.10 0.29 0.08 -0.04 3.22 3.44 1bh1A19 LYS 23 H 0.09 0.06 -0.44 -0.55 8.42 7.58 1bh1A19 LYS 23 HA 0.03 0.12 0.69 -0.75 4.32 4.41 1bh1A19 LYS 23 HB2 0.17 0.25 0.19 -0.04 1.87 2.44 1bh1A19 LYS 23 HB3 0.16 -0.03 0.20 -0.04 1.79 2.08 1bh1A19 LYS 23 HG2 0.08 -0.03 0.07 -0.04 1.46 1.53 1bh1A19 LYS 23 HG3 0.09 -0.02 0.06 -0.04 1.46 1.56 1bh1A19 LYS 23 HD2 0.14 -0.03 0.00 -0.04 1.69 1.76 1bh1A19 LYS 23 HD3 0.33 -0.01 0.01 -0.04 1.68 1.97 1bh1A19 LYS 23 HE2 0.13 -0.01 -0.01 -0.04 2.99 3.06 1bh1A19 LYS 23 HE3 0.09 0.04 -0.16 -0.04 2.99 2.92 1bh1A19 ARG 24 H 0.07 0.65 0.03 -0.55 8.46 8.66 1bh1A19 ARG 24 HA 0.04 0.05 0.39 -0.75 4.34 4.06 1bh1A19 ARG 24 HB2 0.04 0.04 0.14 -0.04 1.90 2.09 1bh1A19 ARG 24 HB3 0.03 0.02 0.02 -0.04 1.80 1.84 1bh1A19 ARG 24 HG2 0.02 0.02 0.15 -0.04 1.67 1.83 1bh1A19 ARG 24 HG3 0.02 -0.06 0.04 -0.04 1.67 1.64 1bh1A19 ARG 24 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1bh1A19 ARG 24 HD3 0.02 0.05 -0.14 -0.04 3.22 3.11 1bh1A19 GLN 25 H 0.03 0.06 -1.11 -0.55 8.47 6.90 1bh1A19 GLN 25 HA 0.01 0.12 0.64 -0.75 4.36 4.38 1bh1A19 GLN 25 HB2 0.01 -0.06 0.10 -0.04 2.15 2.15 1bh1A19 GLN 25 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 1bh1A19 GLN 25 HG2 0.02 -0.08 -0.32 -0.04 2.40 1.98 1bh1A19 GLN 25 HG3 0.01 0.14 -0.21 -0.04 2.39 2.28 1bh1A19 GLN 25 HE21 0.01 0.17 0.08 -0.04 6.97 7.19 1bh1A19 GLN 25 HE22 0.01 -0.13 -0.02 -0.04 7.69 7.50 1bh1A19 GLN 26 H 0.02 0.52 -0.43 -0.55 8.47 8.03 1bh1A19 GLN 26 HA 0.01 0.17 0.66 -0.75 4.36 4.44 1bh1A19 GLN 26 HB2 0.01 0.09 0.08 -0.04 2.15 2.29 1bh1A19 GLN 26 HB3 0.01 -0.05 0.10 -0.04 2.02 2.05 1bh1A19 GLN 26 HG2 -0.00 0.05 0.00 -0.04 2.40 2.41 1bh1A19 GLN 26 HG3 -0.01 0.01 -0.00 -0.04 2.39 2.34 1bh1A19 GLN 26 HE21 -0.02 0.00 0.01 -0.04 6.97 6.93 1bh1A19 GLN 26 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62