============================================================================= 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 -0.870 6.425 -25.914 -99.200 -91.000 TRP6 19 1.020 -0.843 6.356 -28.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bh1A10 GLY 1 HA2 0.00 0.01 0.16 -0.51 4.01 3.68 1bh1A10 GLY 1 HA3 0.00 0.01 0.12 -0.51 4.01 3.63 1bh1A10 ILE 2 H 0.00 0.17 0.02 -0.55 8.25 7.89 1bh1A10 ILE 2 HA 0.00 0.03 0.57 -0.75 4.18 4.03 1bh1A10 ILE 2 HB 0.00 -0.01 0.10 -0.04 1.89 1.94 1bh1A10 ILE 2 HG12 0.00 0.01 0.09 -0.04 1.49 1.55 1bh1A10 ILE 2 HG13 0.00 0.02 0.09 -0.04 1.21 1.28 1bh1A10 ILE 2 HG23 0.00 0.01 -0.02 -0.04 0.93 0.89 1bh1A10 ILE 2 HD13 0.00 0.02 0.03 -0.04 0.88 0.89 1bh1A10 GLY 3 H 0.00 0.61 0.04 -0.55 8.43 8.53 1bh1A10 GLY 3 HA2 0.00 0.21 0.74 -0.51 4.01 4.45 1bh1A10 GLY 3 HA3 0.00 0.09 0.24 -0.51 4.01 3.83 1bh1A10 ALA 4 H 0.00 0.10 0.19 -0.55 8.40 8.14 1bh1A10 ALA 4 HA 0.01 0.22 0.83 -0.75 4.34 4.64 1bh1A10 ALA 4 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1bh1A10 VAL 5 H 0.00 0.09 0.13 -0.55 8.24 7.92 1bh1A10 VAL 5 HA 0.00 0.08 0.30 -0.75 4.13 3.76 1bh1A10 VAL 5 HB 0.00 0.00 -0.06 -0.04 2.12 2.02 1bh1A10 VAL 5 HG13 0.00 0.03 0.01 -0.04 0.97 0.97 1bh1A10 VAL 5 HG23 0.00 0.00 0.13 -0.04 0.95 1.04 1bh1A10 LEU 6 H 0.00 -0.01 -1.04 -0.55 8.37 6.78 1bh1A10 LEU 6 HA 0.00 0.18 0.66 -0.75 4.35 4.44 1bh1A10 LEU 6 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 1bh1A10 LEU 6 HB3 0.00 0.05 -0.03 -0.04 1.64 1.62 1bh1A10 LEU 6 HG 0.00 -0.10 -0.24 -0.04 1.64 1.26 1bh1A10 LEU 6 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1bh1A10 LEU 6 HD23 0.00 0.01 -0.16 -0.04 0.89 0.70 1bh1A10 LYS 7 H 0.00 0.16 0.01 -0.55 8.42 8.05 1bh1A10 LYS 7 HA 0.00 0.04 0.35 -0.75 4.32 3.97 1bh1A10 LYS 7 HB2 0.01 -0.00 0.14 -0.04 1.87 1.97 1bh1A10 LYS 7 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 1bh1A10 LYS 7 HG2 0.00 -0.05 0.12 -0.04 1.46 1.50 1bh1A10 LYS 7 HG3 0.00 0.17 0.27 -0.04 1.46 1.87 1bh1A10 LYS 7 HD2 0.00 -0.05 0.08 -0.04 1.69 1.68 1bh1A10 LYS 7 HD3 0.00 -0.02 0.06 -0.04 1.68 1.69 1bh1A10 LYS 7 HE2 0.00 0.01 0.12 -0.04 2.99 3.09 1bh1A10 LYS 7 HE3 0.00 0.07 0.12 -0.04 2.99 3.15 1bh1A10 VAL 8 H 0.01 0.59 -0.39 -0.55 8.24 7.90 1bh1A10 VAL 8 HA 0.01 -0.05 0.29 -0.75 4.13 3.62 1bh1A10 VAL 8 HB 0.01 0.17 -0.22 -0.04 2.12 2.04 1bh1A10 VAL 8 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1bh1A10 VAL 8 HG23 0.01 -0.04 -0.26 -0.04 0.95 0.61 1bh1A10 LEU 9 H 0.00 0.40 -0.43 -0.55 8.37 7.80 1bh1A10 LEU 9 HA 0.00 0.16 0.59 -0.75 4.35 4.34 1bh1A10 LEU 9 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 1bh1A10 LEU 9 HB3 -0.00 -0.04 0.18 -0.04 1.64 1.74 1bh1A10 LEU 9 HG 0.00 0.08 0.08 -0.04 1.64 1.76 1bh1A10 LEU 9 HD13 -0.00 -0.03 0.08 -0.04 0.93 0.93 1bh1A10 LEU 9 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1bh1A10 THR 10 H 0.00 0.38 -0.52 -0.55 8.28 7.60 1bh1A10 THR 10 HA 0.00 0.18 0.88 -0.75 4.39 4.69 1bh1A10 THR 10 HB 0.00 -0.04 -0.05 -0.04 4.32 4.19 1bh1A10 THR 10 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 1bh1A10 THR 11 H 0.01 0.52 0.22 -0.55 8.28 8.48 1bh1A10 THR 11 HA 0.01 0.14 0.68 -0.75 4.39 4.45 1bh1A10 THR 11 HB 0.01 -0.06 0.06 -0.04 4.32 4.29 1bh1A10 THR 11 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1bh1A10 GLY 12 H 0.01 0.16 -0.08 -0.55 8.43 7.97 1bh1A10 GLY 12 HA2 0.01 0.16 0.46 -0.51 4.01 4.13 1bh1A10 GLY 12 HA3 0.02 -0.14 0.33 -0.51 4.01 3.71 1bh1A10 LEU 13 H 0.02 0.04 -0.02 -0.55 8.37 7.87 1bh1A10 LEU 13 HA 0.01 0.28 0.43 -0.75 4.35 4.32 1bh1A10 LEU 13 HB2 0.01 -0.06 -0.21 -0.04 1.64 1.34 1bh1A10 LEU 13 HB3 0.01 -0.14 0.21 -0.04 1.64 1.68 1bh1A10 LEU 13 HG 0.00 0.36 0.30 -0.04 1.64 2.26 1bh1A10 LEU 13 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1bh1A10 LEU 13 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.84 1bh1A10 PRO 14 HA 0.03 0.05 0.42 -0.51 4.44 4.43 1bh1A10 PRO 14 HB2 0.02 0.06 0.09 -0.04 2.28 2.40 1bh1A10 PRO 14 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 1bh1A10 PRO 14 HG2 0.01 0.02 0.06 -0.04 2.03 2.09 1bh1A10 PRO 14 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1bh1A10 PRO 14 HD2 0.01 0.45 0.20 -0.04 3.68 4.30 1bh1A10 PRO 14 HD3 0.02 -0.04 0.18 -0.04 3.65 3.77 1bh1A10 ALA 15 H 0.06 0.21 0.35 -0.55 8.40 8.47 1bh1A10 ALA 15 HA 0.07 0.16 0.72 -0.75 4.34 4.54 1bh1A10 ALA 15 HB3 0.11 0.04 0.05 -0.04 1.41 1.57 1bh1A10 LEU 16 H 0.07 0.67 0.09 -0.55 8.37 8.66 1bh1A10 LEU 16 HA 0.16 0.05 0.40 -0.75 4.35 4.20 1bh1A10 LEU 16 HB2 0.03 0.06 0.14 -0.04 1.64 1.83 1bh1A10 LEU 16 HB3 0.02 0.01 -0.03 -0.04 1.64 1.61 1bh1A10 LEU 16 HG -0.02 0.06 0.08 -0.04 1.64 1.72 1bh1A10 LEU 16 HD13 -0.14 -0.00 0.06 -0.04 0.93 0.81 1bh1A10 LEU 16 HD23 0.01 0.04 0.08 -0.04 0.89 0.98 1bh1A10 ILE 17 H 0.07 0.15 -0.42 -0.55 8.25 7.49 1bh1A10 ILE 17 HA 0.07 0.04 0.41 -0.75 4.18 3.94 1bh1A10 ILE 17 HB 0.04 0.10 -0.09 -0.04 1.89 1.90 1bh1A10 ILE 17 HG12 0.03 0.10 -0.05 -0.04 1.49 1.53 1bh1A10 ILE 17 HG13 0.04 -0.17 -0.13 -0.04 1.21 0.90 1bh1A10 ILE 17 HG23 0.03 0.03 -0.01 -0.04 0.93 0.94 1bh1A10 ILE 17 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 1bh1A10 SER 18 H 0.09 0.15 -0.34 -0.55 8.46 7.81 1bh1A10 SER 18 HA 0.03 0.09 0.33 -0.75 4.49 4.18 1bh1A10 SER 18 HB2 0.03 0.05 0.02 -0.04 3.95 4.01 1bh1A10 SER 18 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 1bh1A10 TRP 19 H 0.23 0.13 -1.04 -0.55 7.97 6.73 1bh1A10 TRP 19 HA 0.00 0.15 0.79 -0.75 4.62 4.81 1bh1A10 TRP 19 HB2 0.00 0.08 0.03 -0.04 3.23 3.29 1bh1A10 TRP 19 HB3 0.00 -0.07 0.25 -0.04 3.23 3.37 1bh1A10 TRP 19 HD1 0.00 -0.05 -0.10 -0.04 7.22 7.03 1bh1A10 TRP 19 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.13 1bh1A10 TRP 19 HE3 0.00 -0.00 -0.25 -0.04 7.59 7.30 1bh1A10 TRP 19 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 1bh1A10 TRP 19 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.07 1bh1A10 TRP 19 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 1bh1A10 ILE 20 H 0.28 0.57 0.29 -0.55 8.25 8.84 1bh1A10 ILE 20 HA 0.23 0.10 0.63 -0.75 4.18 4.38 1bh1A10 ILE 20 HB 0.08 0.03 0.18 -0.04 1.89 2.13 1bh1A10 ILE 20 HG12 0.09 -0.01 -0.01 -0.04 1.49 1.51 1bh1A10 ILE 20 HG13 -0.03 0.01 0.03 -0.04 1.21 1.18 1bh1A10 ILE 20 HG23 0.04 0.00 -0.12 -0.04 0.93 0.82 1bh1A10 ILE 20 HD13 0.06 -0.00 0.05 -0.04 0.88 0.95 1bh1A10 LYS 21 H 0.11 0.25 0.11 -0.55 8.42 8.33 1bh1A10 LYS 21 HA 0.05 0.09 0.49 -0.75 4.32 4.19 1bh1A10 LYS 21 HB2 0.05 -0.17 0.18 -0.04 1.87 1.88 1bh1A10 LYS 21 HB3 0.04 0.08 -0.02 -0.04 1.79 1.85 1bh1A10 LYS 21 HG2 0.03 0.04 0.10 -0.04 1.46 1.58 1bh1A10 LYS 21 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 1bh1A10 LYS 21 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 1bh1A10 LYS 21 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1bh1A10 LYS 21 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 1bh1A10 LYS 21 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1bh1A10 ARG 22 H 0.08 0.00 -0.82 -0.55 8.46 7.17 1bh1A10 ARG 22 HA 0.01 0.12 0.62 -0.75 4.34 4.35 1bh1A10 ARG 22 HB2 0.01 -0.10 -0.04 -0.04 1.90 1.73 1bh1A10 ARG 22 HB3 -0.00 0.11 -0.12 -0.04 1.80 1.74 1bh1A10 ARG 22 HG2 -0.04 -0.02 -0.16 -0.04 1.67 1.41 1bh1A10 ARG 22 HG3 -0.02 -0.05 -0.01 -0.04 1.67 1.55 1bh1A10 ARG 22 HD2 -0.11 0.20 0.12 -0.04 3.22 3.39 1bh1A10 ARG 22 HD3 -0.08 -0.08 0.01 -0.04 3.22 3.03 1bh1A10 LYS 23 H 0.07 0.49 -0.05 -0.55 8.42 8.37 1bh1A10 LYS 23 HA 0.03 -0.01 0.34 -0.75 4.32 3.92 1bh1A10 LYS 23 HB2 0.17 0.16 0.23 -0.04 1.87 2.39 1bh1A10 LYS 23 HB3 0.15 -0.08 0.29 -0.04 1.79 2.10 1bh1A10 LYS 23 HG2 0.07 0.03 -0.12 -0.04 1.46 1.41 1bh1A10 LYS 23 HG3 0.12 -0.04 0.03 -0.04 1.46 1.53 1bh1A10 LYS 23 HD2 0.17 -0.04 -0.01 -0.04 1.69 1.78 1bh1A10 LYS 23 HD3 0.21 -0.04 0.02 -0.04 1.68 1.82 1bh1A10 LYS 23 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 1bh1A10 LYS 23 HE3 0.07 0.07 -0.14 -0.04 2.99 2.95 1bh1A10 ARG 24 H 0.07 0.58 -0.02 -0.55 8.46 8.53 1bh1A10 ARG 24 HA 0.04 -0.00 0.34 -0.75 4.34 3.96 1bh1A10 ARG 24 HB2 0.04 0.23 0.14 -0.04 1.90 2.27 1bh1A10 ARG 24 HB3 0.03 -0.00 -0.09 -0.04 1.80 1.70 1bh1A10 ARG 24 HG2 0.03 0.00 0.11 -0.04 1.67 1.77 1bh1A10 ARG 24 HG3 0.03 -0.05 0.06 -0.04 1.67 1.67 1bh1A10 ARG 24 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 1bh1A10 ARG 24 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.18 1bh1A10 GLN 25 H 0.02 0.45 -0.84 -0.55 8.47 7.56 1bh1A10 GLN 25 HA 0.01 0.08 0.74 -0.75 4.36 4.44 1bh1A10 GLN 25 HB2 0.01 0.16 0.07 -0.04 2.15 2.35 1bh1A10 GLN 25 HB3 0.01 -0.11 0.16 -0.04 2.02 2.04 1bh1A10 GLN 25 HG2 0.01 -0.05 -0.07 -0.04 2.40 2.25 1bh1A10 GLN 25 HG3 0.02 -0.02 -0.21 -0.04 2.39 2.14 1bh1A10 GLN 25 HE21 0.02 0.33 0.19 -0.04 6.97 7.47 1bh1A10 GLN 25 HE22 0.01 -0.16 0.03 -0.04 7.69 7.53 1bh1A10 GLN 26 H 0.02 0.62 -0.25 -0.55 8.47 8.31 1bh1A10 GLN 26 HA 0.00 0.14 0.65 -0.75 4.36 4.40 1bh1A10 GLN 26 HB2 -0.00 0.06 -0.06 -0.04 2.15 2.10 1bh1A10 GLN 26 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1bh1A10 GLN 26 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.35 1bh1A10 GLN 26 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1bh1A10 GLN 26 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1bh1A10 GLN 26 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.57