============================================================================= 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 -0.988 6.460 -25.778 -99.200 -91.000 TRP6 19 1.020 -0.993 6.348 -28.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bh1A5 GLY 1 HA2 0.00 0.01 0.18 -0.51 4.01 3.69 1bh1A5 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.62 1bh1A5 ILE 2 H 0.00 0.07 0.14 -0.55 8.25 7.91 1bh1A5 ILE 2 HA 0.00 0.23 0.89 -0.75 4.18 4.54 1bh1A5 ILE 2 HB 0.00 -0.01 -0.00 -0.04 1.89 1.84 1bh1A5 ILE 2 HG12 0.00 0.08 0.00 -0.04 1.49 1.53 1bh1A5 ILE 2 HG13 0.00 -0.02 0.10 -0.04 1.21 1.25 1bh1A5 ILE 2 HG23 0.00 0.03 -0.08 -0.04 0.93 0.84 1bh1A5 ILE 2 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 1bh1A5 GLY 3 H 0.00 0.04 0.11 -0.55 8.43 8.04 1bh1A5 GLY 3 HA2 0.00 0.09 0.35 -0.51 4.01 3.95 1bh1A5 GLY 3 HA3 0.00 0.08 0.29 -0.51 4.01 3.87 1bh1A5 ALA 4 H 0.00 0.05 -0.32 -0.55 8.40 7.58 1bh1A5 ALA 4 HA 0.00 0.19 0.76 -0.75 4.34 4.55 1bh1A5 ALA 4 HB3 0.00 0.02 -0.00 -0.04 1.41 1.40 1bh1A5 VAL 5 H 0.00 0.12 0.00 -0.55 8.24 7.82 1bh1A5 VAL 5 HA 0.00 0.02 0.46 -0.75 4.13 3.86 1bh1A5 VAL 5 HB 0.00 0.01 0.21 -0.04 2.12 2.31 1bh1A5 VAL 5 HG13 0.00 -0.01 0.06 -0.04 0.97 0.99 1bh1A5 VAL 5 HG23 0.00 0.00 0.14 -0.04 0.95 1.06 1bh1A5 LEU 6 H 0.00 0.61 -0.24 -0.55 8.37 8.20 1bh1A5 LEU 6 HA 0.00 0.05 0.33 -0.75 4.35 3.98 1bh1A5 LEU 6 HB2 0.00 0.11 -0.15 -0.04 1.64 1.56 1bh1A5 LEU 6 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 1bh1A5 LEU 6 HG 0.00 0.06 -0.19 -0.04 1.64 1.47 1bh1A5 LEU 6 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 1bh1A5 LEU 6 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.79 1bh1A5 LYS 7 H 0.00 0.36 -0.83 -0.55 8.42 7.40 1bh1A5 LYS 7 HA 0.00 0.12 0.65 -0.75 4.32 4.35 1bh1A5 LYS 7 HB2 0.01 0.11 0.12 -0.04 1.87 2.06 1bh1A5 LYS 7 HB3 0.01 -0.04 0.13 -0.04 1.79 1.85 1bh1A5 LYS 7 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 1bh1A5 LYS 7 HG3 0.00 0.04 -0.04 -0.04 1.46 1.43 1bh1A5 LYS 7 HD2 0.00 -0.04 0.06 -0.04 1.69 1.67 1bh1A5 LYS 7 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1bh1A5 LYS 7 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 1bh1A5 LYS 7 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1bh1A5 VAL 8 H 0.00 0.45 -0.18 -0.55 8.24 7.97 1bh1A5 VAL 8 HA 0.01 0.10 0.74 -0.75 4.13 4.22 1bh1A5 VAL 8 HB 0.00 0.19 0.33 -0.04 2.12 2.60 1bh1A5 VAL 8 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 1bh1A5 VAL 8 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1bh1A5 LEU 9 H 0.00 0.44 0.12 -0.55 8.37 8.38 1bh1A5 LEU 9 HA 0.00 0.40 0.50 -0.75 4.35 4.50 1bh1A5 LEU 9 HB2 -0.00 0.01 0.21 -0.04 1.64 1.82 1bh1A5 LEU 9 HB3 -0.00 -0.01 0.15 -0.04 1.64 1.73 1bh1A5 LEU 9 HG 0.00 0.16 0.13 -0.04 1.64 1.89 1bh1A5 LEU 9 HD13 0.00 -0.00 -0.20 -0.04 0.93 0.69 1bh1A5 LEU 9 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1bh1A5 THR 10 H 0.01 0.02 -1.24 -0.55 8.28 6.51 1bh1A5 THR 10 HA 0.00 0.18 0.74 -0.75 4.39 4.55 1bh1A5 THR 10 HB 0.00 -0.00 -0.08 -0.04 4.32 4.19 1bh1A5 THR 10 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 1bh1A5 THR 11 H 0.01 0.10 -0.10 -0.55 8.28 7.74 1bh1A5 THR 11 HA 0.01 0.20 0.84 -0.75 4.39 4.68 1bh1A5 THR 11 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 1bh1A5 THR 11 HG23 0.01 0.05 0.11 -0.04 1.22 1.35 1bh1A5 GLY 12 H 0.01 0.37 0.09 -0.55 8.43 8.35 1bh1A5 GLY 12 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 1bh1A5 GLY 12 HA3 0.02 -0.05 0.56 -0.51 4.01 4.02 1bh1A5 LEU 13 H 0.02 0.06 -0.12 -0.55 8.37 7.79 1bh1A5 LEU 13 HA 0.01 0.14 0.43 -0.75 4.35 4.18 1bh1A5 LEU 13 HB2 0.00 -0.07 -0.13 -0.04 1.64 1.41 1bh1A5 LEU 13 HB3 0.01 -0.07 0.21 -0.04 1.64 1.75 1bh1A5 LEU 13 HG -0.00 0.25 0.23 -0.04 1.64 2.08 1bh1A5 LEU 13 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.82 1bh1A5 LEU 13 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 1bh1A5 PRO 14 HA 0.03 0.07 0.32 -0.51 4.44 4.35 1bh1A5 PRO 14 HB2 0.02 0.07 0.11 -0.04 2.28 2.44 1bh1A5 PRO 14 HB3 0.02 0.04 0.23 -0.04 2.02 2.28 1bh1A5 PRO 14 HG2 0.02 0.03 0.11 -0.04 2.03 2.14 1bh1A5 PRO 14 HG3 0.01 0.16 0.15 -0.04 2.03 2.31 1bh1A5 PRO 14 HD2 0.01 0.20 0.05 -0.04 3.68 3.90 1bh1A5 PRO 14 HD3 0.02 0.04 0.07 -0.04 3.65 3.73 1bh1A5 ALA 15 H 0.07 0.28 0.47 -0.55 8.40 8.67 1bh1A5 ALA 15 HA 0.07 0.21 0.78 -0.75 4.34 4.64 1bh1A5 ALA 15 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 1bh1A5 LEU 16 H 0.09 0.64 0.11 -0.55 8.37 8.66 1bh1A5 LEU 16 HA 0.19 0.05 0.42 -0.75 4.35 4.26 1bh1A5 LEU 16 HB2 0.04 -0.02 0.10 -0.04 1.64 1.71 1bh1A5 LEU 16 HB3 0.03 0.03 -0.04 -0.04 1.64 1.62 1bh1A5 LEU 16 HG -0.03 0.06 0.07 -0.04 1.64 1.69 1bh1A5 LEU 16 HD13 -0.17 0.00 0.06 -0.04 0.93 0.78 1bh1A5 LEU 16 HD23 0.02 0.06 0.11 -0.04 0.89 1.05 1bh1A5 ILE 17 H 0.07 0.14 -0.42 -0.55 8.25 7.49 1bh1A5 ILE 17 HA 0.06 0.05 0.41 -0.75 4.18 3.95 1bh1A5 ILE 17 HB 0.04 0.08 -0.08 -0.04 1.89 1.88 1bh1A5 ILE 17 HG12 0.03 0.15 -0.12 -0.04 1.49 1.51 1bh1A5 ILE 17 HG13 0.04 -0.27 -0.14 -0.04 1.21 0.79 1bh1A5 ILE 17 HG23 0.03 0.04 0.07 -0.04 0.93 1.02 1bh1A5 ILE 17 HD13 0.05 -0.00 -0.25 -0.04 0.88 0.63 1bh1A5 SER 18 H 0.10 0.38 -0.52 -0.55 8.46 7.87 1bh1A5 SER 18 HA 0.04 0.15 0.72 -0.75 4.49 4.64 1bh1A5 SER 18 HB2 0.04 0.08 0.12 -0.04 3.95 4.16 1bh1A5 SER 18 HB3 0.00 -0.00 0.14 -0.04 3.93 4.02 1bh1A5 TRP 19 H 0.22 0.22 -0.43 -0.55 7.97 7.44 1bh1A5 TRP 19 HA 0.00 0.20 0.79 -0.75 4.62 4.86 1bh1A5 TRP 19 HB2 0.00 0.04 -0.04 -0.04 3.23 3.19 1bh1A5 TRP 19 HB3 0.00 -0.09 0.24 -0.04 3.23 3.34 1bh1A5 TRP 19 HD1 0.00 -0.06 -0.09 -0.04 7.22 7.03 1bh1A5 TRP 19 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 1bh1A5 TRP 19 HE3 0.00 -0.00 -0.38 -0.04 7.59 7.17 1bh1A5 TRP 19 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 1bh1A5 TRP 19 HZ3 0.00 0.01 -0.04 -0.04 7.13 7.06 1bh1A5 TRP 19 HH2 0.00 0.01 -0.01 -0.04 7.19 7.14 1bh1A5 ILE 20 H 0.27 0.45 0.28 -0.55 8.25 8.71 1bh1A5 ILE 20 HA 0.26 0.17 0.64 -0.75 4.18 4.50 1bh1A5 ILE 20 HB 0.05 -0.00 0.16 -0.04 1.89 2.05 1bh1A5 ILE 20 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 1bh1A5 ILE 20 HG13 0.07 0.03 0.07 -0.04 1.21 1.33 1bh1A5 ILE 20 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 1bh1A5 ILE 20 HD13 -0.12 0.00 -0.05 -0.04 0.88 0.67 1bh1A5 LYS 21 H 0.11 0.21 -0.02 -0.55 8.42 8.17 1bh1A5 LYS 21 HA 0.05 0.13 0.60 -0.75 4.32 4.34 1bh1A5 LYS 21 HB2 0.05 0.26 0.22 -0.04 1.87 2.36 1bh1A5 LYS 21 HB3 0.04 0.04 0.03 -0.04 1.79 1.86 1bh1A5 LYS 21 HG2 0.03 0.02 -0.01 -0.04 1.46 1.46 1bh1A5 LYS 21 HG3 0.04 -0.08 0.02 -0.04 1.46 1.40 1bh1A5 LYS 21 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1bh1A5 LYS 21 HD3 0.03 0.03 0.04 -0.04 1.68 1.74 1bh1A5 LYS 21 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1bh1A5 LYS 21 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1bh1A5 ARG 22 H 0.09 0.00 -0.58 -0.55 8.46 7.41 1bh1A5 ARG 22 HA 0.02 0.10 0.39 -0.75 4.34 4.10 1bh1A5 ARG 22 HB2 0.02 -0.10 -0.01 -0.04 1.90 1.77 1bh1A5 ARG 22 HB3 0.01 0.17 -0.23 -0.04 1.80 1.70 1bh1A5 ARG 22 HG2 -0.05 0.02 -0.03 -0.04 1.67 1.57 1bh1A5 ARG 22 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.63 1bh1A5 ARG 22 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1bh1A5 ARG 22 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 1bh1A5 LYS 23 H 0.09 0.08 -0.60 -0.55 8.42 7.44 1bh1A5 LYS 23 HA 0.03 0.14 0.67 -0.75 4.32 4.40 1bh1A5 LYS 23 HB2 0.07 -0.02 0.08 -0.04 1.87 1.96 1bh1A5 LYS 23 HB3 0.14 0.23 0.15 -0.04 1.79 2.26 1bh1A5 LYS 23 HG2 0.13 0.11 0.11 -0.04 1.46 1.77 1bh1A5 LYS 23 HG3 0.09 0.00 -0.26 -0.04 1.46 1.25 1bh1A5 LYS 23 HD2 0.32 -0.01 -0.00 -0.04 1.69 1.96 1bh1A5 LYS 23 HD3 0.31 -0.08 0.00 -0.04 1.68 1.87 1bh1A5 LYS 23 HE2 0.13 -0.05 -0.02 -0.04 2.99 3.01 1bh1A5 LYS 23 HE3 0.09 0.01 -0.04 -0.04 2.99 3.02 1bh1A5 ARG 24 H 0.07 0.50 -0.14 -0.55 8.46 8.34 1bh1A5 ARG 24 HA 0.04 0.02 0.38 -0.75 4.34 4.02 1bh1A5 ARG 24 HB2 0.04 -0.00 0.20 -0.04 1.90 2.09 1bh1A5 ARG 24 HB3 0.03 -0.05 0.09 -0.04 1.80 1.82 1bh1A5 ARG 24 HG2 0.05 0.02 0.11 -0.04 1.67 1.81 1bh1A5 ARG 24 HG3 0.04 -0.11 -0.02 -0.04 1.67 1.53 1bh1A5 ARG 24 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 1bh1A5 ARG 24 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1bh1A5 GLN 25 H 0.03 0.11 -1.12 -0.55 8.47 6.94 1bh1A5 GLN 25 HA 0.01 0.11 0.72 -0.75 4.36 4.46 1bh1A5 GLN 25 HB2 0.01 0.14 -0.02 -0.04 2.15 2.23 1bh1A5 GLN 25 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 1bh1A5 GLN 25 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 1bh1A5 GLN 25 HG3 0.02 0.07 -0.06 -0.04 2.39 2.38 1bh1A5 GLN 25 HE21 0.01 0.07 -0.01 -0.04 6.97 6.99 1bh1A5 GLN 25 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.59 1bh1A5 GLN 26 H 0.02 0.56 -0.24 -0.55 8.47 8.26 1bh1A5 GLN 26 HA 0.01 0.17 0.66 -0.75 4.36 4.44 1bh1A5 GLN 26 HB2 0.00 0.02 -0.05 -0.04 2.15 2.08 1bh1A5 GLN 26 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 1bh1A5 GLN 26 HG2 0.00 -0.03 0.05 -0.04 2.40 2.39 1bh1A5 GLN 26 HG3 0.00 -0.00 0.06 -0.04 2.39 2.41 1bh1A5 GLN 26 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1bh1A5 GLN 26 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62