============================================================================= 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 -1.094 5.486 -25.600 -99.200 -91.000 TRP6 19 1.020 -1.087 5.099 -27.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bh1A1 GLY 1 HA2 0.00 0.01 0.18 -0.51 4.01 3.69 1bh1A1 GLY 1 HA3 0.00 -0.05 0.18 -0.51 4.01 3.62 1bh1A1 ILE 2 H 0.00 0.10 0.14 -0.55 8.25 7.94 1bh1A1 ILE 2 HA 0.00 0.23 0.91 -0.75 4.18 4.57 1bh1A1 ILE 2 HB 0.00 -0.02 0.04 -0.04 1.89 1.88 1bh1A1 ILE 2 HG12 0.00 -0.03 0.08 -0.04 1.49 1.50 1bh1A1 ILE 2 HG13 0.00 0.02 -0.14 -0.04 1.21 1.05 1bh1A1 ILE 2 HG23 0.00 0.04 -0.10 -0.04 0.93 0.83 1bh1A1 ILE 2 HD13 0.00 0.03 -0.03 -0.04 0.88 0.84 1bh1A1 GLY 3 H 0.00 0.08 0.07 -0.55 8.43 8.04 1bh1A1 GLY 3 HA2 0.00 0.09 0.32 -0.51 4.01 3.92 1bh1A1 GLY 3 HA3 0.00 0.09 0.28 -0.51 4.01 3.87 1bh1A1 ALA 4 H 0.00 0.05 -0.54 -0.55 8.40 7.36 1bh1A1 ALA 4 HA 0.00 0.18 0.73 -0.75 4.34 4.50 1bh1A1 ALA 4 HB3 0.01 0.03 -0.00 -0.04 1.41 1.40 1bh1A1 VAL 5 H 0.00 0.05 -0.03 -0.55 8.24 7.71 1bh1A1 VAL 5 HA 0.00 0.02 0.42 -0.75 4.13 3.82 1bh1A1 VAL 5 HB 0.00 0.01 0.22 -0.04 2.12 2.31 1bh1A1 VAL 5 HG13 0.00 0.00 0.02 -0.04 0.97 0.96 1bh1A1 VAL 5 HG23 0.00 0.01 0.16 -0.04 0.95 1.08 1bh1A1 LEU 6 H 0.00 0.63 -0.35 -0.55 8.37 8.10 1bh1A1 LEU 6 HA 0.00 0.11 0.54 -0.75 4.35 4.25 1bh1A1 LEU 6 HB2 0.00 0.07 -0.13 -0.04 1.64 1.54 1bh1A1 LEU 6 HB3 0.00 0.02 0.06 -0.04 1.64 1.67 1bh1A1 LEU 6 HG 0.00 0.08 -0.14 -0.04 1.64 1.54 1bh1A1 LEU 6 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 1bh1A1 LEU 6 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 1bh1A1 LYS 7 H 0.00 0.41 -0.57 -0.55 8.42 7.71 1bh1A1 LYS 7 HA 0.00 0.13 0.66 -0.75 4.32 4.36 1bh1A1 LYS 7 HB2 0.00 0.22 0.19 -0.04 1.87 2.24 1bh1A1 LYS 7 HB3 0.01 0.02 0.15 -0.04 1.79 1.92 1bh1A1 LYS 7 HG2 0.01 -0.05 0.16 -0.04 1.46 1.53 1bh1A1 LYS 7 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1bh1A1 LYS 7 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1bh1A1 LYS 7 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1bh1A1 LYS 7 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1bh1A1 LYS 7 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1bh1A1 VAL 8 H 0.00 0.27 -0.24 -0.55 8.24 7.72 1bh1A1 VAL 8 HA 0.01 0.07 0.74 -0.75 4.13 4.19 1bh1A1 VAL 8 HB 0.00 0.17 0.16 -0.04 2.12 2.41 1bh1A1 VAL 8 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1bh1A1 VAL 8 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.80 1bh1A1 LEU 9 H 0.00 0.21 -0.11 -0.55 8.37 7.92 1bh1A1 LEU 9 HA -0.00 0.20 0.54 -0.75 4.35 4.33 1bh1A1 LEU 9 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 1bh1A1 LEU 9 HB3 -0.00 0.01 0.12 -0.04 1.64 1.73 1bh1A1 LEU 9 HG -0.00 0.13 0.16 -0.04 1.64 1.89 1bh1A1 LEU 9 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1bh1A1 LEU 9 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.73 1bh1A1 THR 10 H 0.00 0.00 -0.95 -0.55 8.28 6.79 1bh1A1 THR 10 HA 0.00 0.22 0.83 -0.75 4.39 4.68 1bh1A1 THR 10 HB 0.00 -0.03 -0.06 -0.04 4.32 4.19 1bh1A1 THR 10 HG23 0.00 0.01 -0.03 -0.04 1.22 1.15 1bh1A1 THR 11 H 0.00 0.03 -0.19 -0.55 8.28 7.57 1bh1A1 THR 11 HA 0.00 0.22 0.86 -0.75 4.39 4.72 1bh1A1 THR 11 HB 0.01 0.05 0.03 -0.04 4.32 4.36 1bh1A1 THR 11 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1bh1A1 GLY 12 H 0.01 0.08 0.05 -0.55 8.43 8.02 1bh1A1 GLY 12 HA2 0.01 0.25 0.82 -0.51 4.01 4.58 1bh1A1 GLY 12 HA3 0.02 -0.14 0.32 -0.51 4.01 3.70 1bh1A1 LEU 13 H 0.02 0.01 -0.04 -0.55 8.37 7.82 1bh1A1 LEU 13 HA 0.01 0.29 0.45 -0.75 4.35 4.33 1bh1A1 LEU 13 HB2 -0.01 -0.04 -0.31 -0.04 1.64 1.24 1bh1A1 LEU 13 HB3 -0.01 -0.12 0.22 -0.04 1.64 1.69 1bh1A1 LEU 13 HG -0.01 0.26 0.26 -0.04 1.64 2.12 1bh1A1 LEU 13 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 1bh1A1 LEU 13 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.82 1bh1A1 PRO 14 HA 0.03 0.08 0.38 -0.51 4.44 4.42 1bh1A1 PRO 14 HB2 0.02 0.06 0.12 -0.04 2.28 2.44 1bh1A1 PRO 14 HB3 0.02 0.03 0.26 -0.04 2.02 2.29 1bh1A1 PRO 14 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 1bh1A1 PRO 14 HG3 0.01 0.15 0.11 -0.04 2.03 2.26 1bh1A1 PRO 14 HD2 0.01 0.33 0.33 -0.04 3.68 4.30 1bh1A1 PRO 14 HD3 0.02 -0.05 0.24 -0.04 3.65 3.82 1bh1A1 ALA 15 H 0.07 0.30 0.48 -0.55 8.40 8.70 1bh1A1 ALA 15 HA 0.07 0.19 0.81 -0.75 4.34 4.65 1bh1A1 ALA 15 HB3 0.12 0.03 0.07 -0.04 1.41 1.59 1bh1A1 LEU 16 H 0.08 0.61 0.09 -0.55 8.37 8.61 1bh1A1 LEU 16 HA 0.20 0.05 0.40 -0.75 4.35 4.25 1bh1A1 LEU 16 HB2 0.03 -0.03 0.02 -0.04 1.64 1.63 1bh1A1 LEU 16 HB3 0.03 0.02 -0.09 -0.04 1.64 1.57 1bh1A1 LEU 16 HG -0.04 0.09 0.03 -0.04 1.64 1.68 1bh1A1 LEU 16 HD13 -0.14 -0.00 0.04 -0.04 0.93 0.79 1bh1A1 LEU 16 HD23 -0.03 0.07 0.12 -0.04 0.89 1.00 1bh1A1 ILE 17 H 0.07 0.12 -0.56 -0.55 8.25 7.33 1bh1A1 ILE 17 HA 0.06 0.03 0.38 -0.75 4.18 3.90 1bh1A1 ILE 17 HB 0.04 0.09 -0.06 -0.04 1.89 1.92 1bh1A1 ILE 17 HG12 0.03 0.08 -0.02 -0.04 1.49 1.54 1bh1A1 ILE 17 HG13 0.04 -0.11 -0.03 -0.04 1.21 1.07 1bh1A1 ILE 17 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 1bh1A1 ILE 17 HD13 0.04 -0.04 -0.23 -0.04 0.88 0.62 1bh1A1 SER 18 H 0.09 0.64 -0.20 -0.55 8.46 8.44 1bh1A1 SER 18 HA 0.03 0.15 0.70 -0.75 4.49 4.63 1bh1A1 SER 18 HB2 0.03 0.02 0.10 -0.04 3.95 4.06 1bh1A1 SER 18 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 1bh1A1 TRP 19 H 0.22 0.30 -0.46 -0.55 7.97 7.48 1bh1A1 TRP 19 HA 0.00 0.22 0.81 -0.75 4.62 4.89 1bh1A1 TRP 19 HB2 0.00 -0.03 -0.06 -0.04 3.23 3.09 1bh1A1 TRP 19 HB3 0.00 -0.05 0.16 -0.04 3.23 3.30 1bh1A1 TRP 19 HD1 0.00 -0.06 -0.10 -0.04 7.22 7.02 1bh1A1 TRP 19 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 1bh1A1 TRP 19 HE3 0.00 0.00 -0.24 -0.04 7.59 7.32 1bh1A1 TRP 19 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.38 1bh1A1 TRP 19 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.08 1bh1A1 TRP 19 HH2 0.00 0.01 -0.01 -0.04 7.19 7.14 1bh1A1 ILE 20 H 0.25 0.55 0.28 -0.55 8.25 8.78 1bh1A1 ILE 20 HA 0.22 0.20 0.69 -0.75 4.18 4.53 1bh1A1 ILE 20 HB 0.07 0.00 0.16 -0.04 1.89 2.08 1bh1A1 ILE 20 HG12 -0.03 0.03 -0.00 -0.04 1.49 1.44 1bh1A1 ILE 20 HG13 0.04 0.04 0.01 -0.04 1.21 1.27 1bh1A1 ILE 20 HG23 0.04 0.00 -0.16 -0.04 0.93 0.78 1bh1A1 ILE 20 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.65 1bh1A1 LYS 21 H 0.10 0.24 0.09 -0.55 8.42 8.29 1bh1A1 LYS 21 HA 0.05 0.04 0.47 -0.75 4.32 4.12 1bh1A1 LYS 21 HB2 0.05 -0.09 0.25 -0.04 1.87 2.05 1bh1A1 LYS 21 HB3 0.04 0.17 0.07 -0.04 1.79 2.02 1bh1A1 LYS 21 HG2 0.03 0.01 0.09 -0.04 1.46 1.55 1bh1A1 LYS 21 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 1bh1A1 LYS 21 HD2 0.03 -0.05 0.04 -0.04 1.69 1.66 1bh1A1 LYS 21 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1bh1A1 LYS 21 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1bh1A1 LYS 21 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1bh1A1 ARG 22 H 0.08 0.01 -0.72 -0.55 8.46 7.28 1bh1A1 ARG 22 HA 0.02 0.14 0.37 -0.75 4.34 4.11 1bh1A1 ARG 22 HB2 0.02 -0.17 -0.09 -0.04 1.90 1.61 1bh1A1 ARG 22 HB3 -0.01 0.16 -0.25 -0.04 1.80 1.66 1bh1A1 ARG 22 HG2 -0.02 0.00 0.01 -0.04 1.67 1.62 1bh1A1 ARG 22 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 1bh1A1 ARG 22 HD2 -0.07 0.27 0.11 -0.04 3.22 3.49 1bh1A1 ARG 22 HD3 -0.07 -0.04 0.00 -0.04 3.22 3.07 1bh1A1 LYS 23 H 0.09 0.04 -0.68 -0.55 8.42 7.33 1bh1A1 LYS 23 HA 0.04 0.12 0.56 -0.75 4.32 4.28 1bh1A1 LYS 23 HB2 0.15 0.15 0.11 -0.04 1.87 2.24 1bh1A1 LYS 23 HB3 0.15 -0.02 0.11 -0.04 1.79 1.98 1bh1A1 LYS 23 HG2 0.06 0.00 0.11 -0.04 1.46 1.60 1bh1A1 LYS 23 HG3 0.11 -0.03 0.03 -0.04 1.46 1.53 1bh1A1 LYS 23 HD2 0.10 -0.04 -0.00 -0.04 1.69 1.70 1bh1A1 LYS 23 HD3 0.15 -0.03 -0.02 -0.04 1.68 1.74 1bh1A1 LYS 23 HE2 0.06 -0.05 -0.07 -0.04 2.99 2.88 1bh1A1 LYS 23 HE3 0.07 0.10 -0.50 -0.04 2.99 2.62 1bh1A1 ARG 24 H 0.06 0.43 -0.14 -0.55 8.46 8.26 1bh1A1 ARG 24 HA 0.03 0.13 0.76 -0.75 4.34 4.51 1bh1A1 ARG 24 HB2 0.04 0.08 0.03 -0.04 1.90 2.02 1bh1A1 ARG 24 HB3 0.03 -0.03 -0.03 -0.04 1.80 1.73 1bh1A1 ARG 24 HG2 0.02 0.02 0.09 -0.04 1.67 1.76 1bh1A1 ARG 24 HG3 0.03 -0.04 -0.01 -0.04 1.67 1.60 1bh1A1 ARG 24 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.12 1bh1A1 ARG 24 HD3 0.02 0.01 -0.10 -0.04 3.22 3.10 1bh1A1 GLN 25 H 0.03 0.54 -0.07 -0.55 8.47 8.42 1bh1A1 GLN 25 HA 0.01 0.11 0.77 -0.75 4.36 4.50 1bh1A1 GLN 25 HB2 0.02 0.20 0.23 -0.04 2.15 2.56 1bh1A1 GLN 25 HB3 0.01 -0.05 0.17 -0.04 2.02 2.11 1bh1A1 GLN 25 HG2 0.01 0.03 -0.07 -0.04 2.40 2.33 1bh1A1 GLN 25 HG3 0.02 -0.05 0.00 -0.04 2.39 2.32 1bh1A1 GLN 25 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 1bh1A1 GLN 25 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1bh1A1 GLN 26 H 0.01 0.39 -0.59 -0.55 8.47 7.74 1bh1A1 GLN 26 HA 0.01 0.19 0.58 -0.75 4.36 4.39 1bh1A1 GLN 26 HB2 0.01 0.16 -0.29 -0.04 2.15 1.99 1bh1A1 GLN 26 HB3 0.01 0.01 -0.07 -0.04 2.02 1.93 1bh1A1 GLN 26 HG2 0.00 -0.04 0.00 -0.04 2.40 2.32 1bh1A1 GLN 26 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 1bh1A1 GLN 26 HE21 -0.00 0.01 0.05 -0.04 6.97 6.99 1bh1A1 GLN 26 HE22 -0.01 -0.06 0.03 -0.04 7.69 7.61