============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 7 1.000 76.946 -2.000 125.945 -99.200 -91.000 TYR 8 0.840 74.093 -3.166 129.843 -99.200 -91.000 PHE 11 1.000 74.828 4.413 129.065 -99.200 -91.000 PHE 15 1.000 73.719 9.351 130.194 -99.200 -91.000 PHE 16 1.000 78.042 12.115 138.710 -99.200 -91.000 PHE 24 1.000 72.921 20.319 136.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2cR1 MET 1 HA -0.03 -0.01 0.14 -0.75 4.52 3.87 2d2cR1 MET 1 HB2 -0.02 -0.00 -0.03 -0.04 2.15 2.05 2d2cR1 MET 1 HB3 -0.03 0.01 0.03 -0.04 2.03 1.99 2d2cR1 MET 1 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.61 2d2cR1 MET 1 HG3 -0.01 0.03 0.01 -0.04 2.56 2.55 2d2cR1 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2d2cR1 ILE 2 H -0.02 0.27 0.08 -0.55 8.25 8.03 2d2cR1 ILE 2 HA -0.05 0.05 0.39 -0.75 4.18 3.82 2d2cR1 ILE 2 HB -0.02 0.05 0.12 -0.04 1.89 2.01 2d2cR1 ILE 2 HG12 -0.00 0.04 -0.02 -0.04 1.49 1.46 2d2cR1 ILE 2 HG13 -0.01 0.00 -0.35 -0.04 1.21 0.81 2d2cR1 ILE 2 HG23 -0.00 -0.10 0.13 -0.04 0.93 0.92 2d2cR1 ILE 2 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 2d2cR1 LEU 3 H 0.00 0.16 -0.06 -0.55 8.37 7.93 2d2cR1 LEU 3 HA 0.07 0.03 0.27 -0.75 4.35 3.96 2d2cR1 LEU 3 HB2 0.06 0.02 0.05 -0.04 1.64 1.73 2d2cR1 LEU 3 HB3 0.10 0.01 -0.10 -0.04 1.64 1.60 2d2cR1 LEU 3 HG 0.44 0.03 -0.25 -0.04 1.64 1.81 2d2cR1 LEU 3 HD13 0.21 -0.01 -0.01 -0.04 0.93 1.07 2d2cR1 LEU 3 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2d2cR1 GLY 4 H -0.15 0.24 -0.67 -0.55 8.43 7.30 2d2cR1 GLY 4 HA2 -1.29 -0.01 0.36 -0.51 4.01 2.55 2d2cR1 GLY 4 HA3 -0.70 0.09 0.41 -0.51 4.01 3.30 2d2cR1 ALA 5 H -0.29 0.39 0.13 -0.55 8.40 8.08 2d2cR1 ALA 5 HA -0.15 -0.05 0.42 -0.75 4.34 3.81 2d2cR1 ALA 5 HB3 -0.06 0.03 0.09 -0.04 1.41 1.42 2d2cR1 VAL 6 H -0.14 0.33 -0.72 -0.55 8.24 7.17 2d2cR1 VAL 6 HA 0.03 0.01 0.42 -0.75 4.13 3.84 2d2cR1 VAL 6 HB 0.13 0.14 0.09 -0.04 2.12 2.44 2d2cR1 VAL 6 HG13 0.07 -0.01 0.14 -0.04 0.97 1.13 2d2cR1 VAL 6 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.68 2d2cR1 PHE 7 H -0.21 -0.05 -0.72 -0.55 8.34 6.80 2d2cR1 PHE 7 HA 0.14 0.08 0.56 -0.75 4.62 4.65 2d2cR1 PHE 7 HB2 0.05 -0.00 0.15 -0.04 3.15 3.30 2d2cR1 PHE 7 HB3 0.02 0.10 -0.14 -0.04 3.06 2.99 2d2cR1 PHE 7 HD2 -0.06 -0.02 -0.31 -0.04 7.28 6.85 2d2cR1 PHE 7 HE2 -0.01 -0.11 -0.25 -0.04 7.38 6.97 2d2cR1 PHE 7 HZ -0.20 -0.05 -0.06 -0.04 7.32 6.97 2d2cR1 TYR 8 H -0.51 0.63 0.37 -0.55 8.29 8.23 2d2cR1 TYR 8 HA -0.02 0.07 0.43 -0.75 4.56 4.29 2d2cR1 TYR 8 HB2 -0.24 -0.06 -0.08 -0.04 3.06 2.63 2d2cR1 TYR 8 HB3 -0.04 -0.01 0.02 -0.04 2.98 2.92 2d2cR1 TYR 8 HD2 -0.20 0.01 -0.04 -0.04 7.15 6.88 2d2cR1 TYR 8 HE2 0.04 0.01 -0.01 -0.04 6.85 6.85 2d2cR1 ILE 9 H 0.19 -0.06 -0.64 -0.55 8.25 7.19 2d2cR1 ILE 9 HA 0.14 0.17 0.78 -0.75 4.18 4.51 2d2cR1 ILE 9 HB 0.07 0.00 0.00 -0.04 1.89 1.92 2d2cR1 ILE 9 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 2d2cR1 ILE 9 HG13 0.02 -0.07 -0.07 -0.04 1.21 1.05 2d2cR1 ILE 9 HG23 0.06 0.04 -0.02 -0.04 0.93 0.97 2d2cR1 ILE 9 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 2d2cR1 VAL 10 H 0.18 0.17 -0.11 -0.55 8.24 7.93 2d2cR1 VAL 10 HA 0.09 0.01 0.59 -0.75 4.13 4.06 2d2cR1 VAL 10 HB 0.09 0.01 0.06 -0.04 2.12 2.24 2d2cR1 VAL 10 HG13 0.19 -0.03 0.07 -0.04 0.97 1.16 2d2cR1 VAL 10 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96 2d2cR1 PHE 11 H 0.04 -0.20 0.18 -0.55 8.34 7.81 2d2cR1 PHE 11 HA 0.01 0.06 0.36 -0.75 4.62 4.29 2d2cR1 PHE 11 HB2 0.14 -0.04 0.19 -0.04 3.15 3.40 2d2cR1 PHE 11 HB3 0.20 0.64 0.27 -0.04 3.06 4.12 2d2cR1 PHE 11 HD2 0.30 0.08 -0.30 -0.04 7.28 7.32 2d2cR1 PHE 11 HE2 0.19 0.09 -0.05 -0.04 7.38 7.56 2d2cR1 PHE 11 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 2d2cR1 ILE 12 H -0.25 0.45 -0.30 -0.55 8.25 7.60 2d2cR1 ILE 12 HA -0.39 0.02 0.44 -0.75 4.18 3.51 2d2cR1 ILE 12 HB -0.22 0.17 0.02 -0.04 1.89 1.82 2d2cR1 ILE 12 HG12 -0.04 -0.09 0.13 -0.04 1.49 1.45 2d2cR1 ILE 12 HG13 -0.30 -0.04 0.08 -0.04 1.21 0.92 2d2cR1 ILE 12 HG23 -0.03 0.12 -0.03 -0.04 0.93 0.94 2d2cR1 ILE 12 HD13 0.04 0.04 0.08 -0.04 0.88 1.00 2d2cR1 ALA 13 H -0.14 -0.34 -0.26 -0.55 8.40 7.12 2d2cR1 ALA 13 HA -0.06 0.14 0.43 -0.75 4.34 4.09 2d2cR1 ALA 13 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2d2cR1 LEU 14 H -0.41 0.40 -0.51 -0.55 8.37 7.30 2d2cR1 LEU 14 HA -0.27 0.13 0.31 -0.75 4.35 3.76 2d2cR1 LEU 14 HB2 -1.09 0.42 0.25 -0.04 1.64 1.18 2d2cR1 LEU 14 HB3 -0.65 -0.05 -0.06 -0.04 1.64 0.83 2d2cR1 LEU 14 HG -0.13 0.02 0.06 -0.04 1.64 1.54 2d2cR1 LEU 14 HD13 -0.12 0.01 -0.01 -0.04 0.93 0.76 2d2cR1 LEU 14 HD23 -0.09 -0.08 0.03 -0.04 0.89 0.71 2d2cR1 PHE 15 H -1.39 0.30 -0.10 -0.55 8.34 6.60 2d2cR1 PHE 15 HA -0.07 -0.21 0.59 -0.75 4.62 4.18 2d2cR1 PHE 15 HB2 -0.05 0.13 0.07 -0.04 3.15 3.26 2d2cR1 PHE 15 HB3 -0.06 -0.08 0.15 -0.04 3.06 3.03 2d2cR1 PHE 15 HD2 -0.13 0.04 0.10 -0.04 7.28 7.25 2d2cR1 PHE 15 HE2 -0.60 -0.01 -0.10 -0.04 7.38 6.63 2d2cR1 PHE 15 HZ 0.28 0.02 -0.06 -0.04 7.32 7.53 2d2cR1 PHE 16 H 0.16 0.40 -0.19 -0.55 8.34 8.16 2d2cR1 PHE 16 HA -0.05 0.02 0.25 -0.75 4.62 4.08 2d2cR1 PHE 16 HB2 -0.02 0.02 0.07 -0.04 3.15 3.17 2d2cR1 PHE 16 HB3 -0.05 0.10 -0.05 -0.04 3.06 3.01 2d2cR1 PHE 16 HD2 -0.02 -0.00 0.02 -0.04 7.28 7.23 2d2cR1 PHE 16 HE2 -0.01 -0.01 0.03 -0.04 7.38 7.34 2d2cR1 PHE 16 HZ -0.00 -0.01 0.03 -0.04 7.32 7.29 2d2cR1 GLY 17 H -0.09 -0.26 -1.81 -0.55 8.43 5.73 2d2cR1 GLY 17 HA2 -0.04 0.14 0.64 -0.51 4.01 4.24 2d2cR1 GLY 17 HA3 -0.09 0.00 0.29 -0.51 4.01 3.70 2d2cR1 ILE 18 H -0.13 0.41 -0.46 -0.55 8.25 7.52 2d2cR1 ILE 18 HA -0.15 -0.18 0.51 -0.75 4.18 3.62 2d2cR1 ILE 18 HB -0.05 -0.05 0.07 -0.04 1.89 1.82 2d2cR1 ILE 18 HG12 -0.22 1.04 -0.25 -0.04 1.49 2.02 2d2cR1 ILE 18 HG13 -0.05 -0.45 0.09 -0.04 1.21 0.75 2d2cR1 ILE 18 HG23 -0.07 0.10 0.11 -0.04 0.93 1.03 2d2cR1 ILE 18 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.58 2d2cR1 ALA 19 H 0.01 0.01 0.28 -0.55 8.40 8.16 2d2cR1 ALA 19 HA -0.00 0.07 0.36 -0.75 4.34 4.01 2d2cR1 ALA 19 HB3 0.16 0.00 0.18 -0.04 1.41 1.71 2d2cR1 VAL 20 H -0.06 0.08 0.00 -0.55 8.24 7.72 2d2cR1 VAL 20 HA -0.14 0.16 0.61 -0.75 4.13 4.00 2d2cR1 VAL 20 HB -0.06 0.05 0.20 -0.04 2.12 2.27 2d2cR1 VAL 20 HG13 0.04 -0.01 0.02 -0.04 0.97 0.99 2d2cR1 VAL 20 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.77 2d2cR1 GLY 21 H -0.49 0.17 -0.94 -0.55 8.43 6.62 2d2cR1 GLY 21 HA2 -0.65 0.15 0.68 -0.51 4.01 3.67 2d2cR1 GLY 21 HA3 -0.76 -0.01 0.26 -0.51 4.01 2.99 2d2cR1 ILE 22 H -0.62 0.35 -0.06 -0.55 8.25 7.37 2d2cR1 ILE 22 HA -0.21 0.09 0.35 -0.75 4.18 3.65 2d2cR1 ILE 22 HB -0.15 -0.08 -0.96 -0.04 1.89 0.65 2d2cR1 ILE 22 HG12 -0.06 0.00 -0.04 -0.04 1.49 1.35 2d2cR1 ILE 22 HG13 -0.07 -0.12 0.02 -0.04 1.21 1.00 2d2cR1 ILE 22 HG23 -0.10 -0.06 -0.05 -0.04 0.93 0.68 2d2cR1 ILE 22 HD13 -0.04 0.08 0.14 -0.04 0.88 1.02 2d2cR1 ILE 23 H -0.20 0.23 0.26 -0.55 8.25 7.99 2d2cR1 ILE 23 HA -0.03 0.05 0.33 -0.75 4.18 3.78 2d2cR1 ILE 23 HB 0.03 -0.01 0.08 -0.04 1.89 1.96 2d2cR1 ILE 23 HG12 0.08 0.00 -0.04 -0.04 1.49 1.50 2d2cR1 ILE 23 HG13 -0.12 -0.04 0.01 -0.04 1.21 1.02 2d2cR1 ILE 23 HG23 -0.06 0.04 0.08 -0.04 0.93 0.94 2d2cR1 ILE 23 HD13 0.30 -0.03 -0.44 -0.04 0.88 0.67 2d2cR1 PHE 24 H -0.28 0.13 -0.66 -0.55 8.34 6.98 2d2cR1 PHE 24 HA -0.02 -0.02 0.41 -0.75 4.62 4.24 2d2cR1 PHE 24 HB2 -0.04 0.14 -0.04 -0.04 3.15 3.17 2d2cR1 PHE 24 HB3 -0.03 -0.03 0.03 -0.04 3.06 2.99 2d2cR1 PHE 24 HD2 -0.04 -0.05 -0.06 -0.04 7.28 7.09 2d2cR1 PHE 24 HE2 -0.05 -0.01 -0.02 -0.04 7.38 7.26 2d2cR1 PHE 24 HZ -0.04 -0.06 -0.00 -0.04 7.32 7.17 2d2cR1 ALA 25 H 0.06 0.36 -0.77 -0.55 8.40 7.50 2d2cR1 ALA 25 HA 0.05 0.02 0.36 -0.75 4.34 4.02 2d2cR1 ALA 25 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 2d2cR1 ILE 26 H 0.10 -0.16 -1.24 -0.55 8.25 6.39 2d2cR1 ILE 26 HA 0.03 0.16 0.81 -0.75 4.18 4.42 2d2cR1 ILE 26 HB 0.05 0.07 0.00 -0.04 1.89 1.97 2d2cR1 ILE 26 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.43 2d2cR1 ILE 26 HG13 0.02 0.05 0.04 -0.04 1.21 1.29 2d2cR1 ILE 26 HG23 0.02 0.00 -0.03 -0.04 0.93 0.88 2d2cR1 ILE 26 HD13 0.03 -0.04 -0.37 -0.04 0.88 0.45 2d2cR1 LYS 27 H 0.08 0.22 0.22 -0.55 8.42 8.39 2d2cR1 LYS 27 HA -0.02 0.28 0.77 -0.75 4.32 4.60 2d2cR1 LYS 27 HB2 -0.02 -0.08 0.10 -0.04 1.87 1.83 2d2cR1 LYS 27 HB3 -0.19 0.00 0.10 -0.04 1.79 1.67 2d2cR1 LYS 27 HG2 -0.08 0.04 0.08 -0.04 1.46 1.47 2d2cR1 LYS 27 HG3 -0.22 -0.04 0.06 -0.04 1.46 1.22 2d2cR1 LYS 27 HD2 -0.19 -0.04 0.11 -0.04 1.69 1.53 2d2cR1 LYS 27 HD3 -0.09 0.07 0.26 -0.04 1.68 1.88 2d2cR1 LYS 27 HE2 -0.08 0.00 0.10 -0.04 2.99 2.97 2d2cR1 LYS 27 HE3 -0.06 0.05 0.09 -0.04 2.99 3.03 2d2cR1 SER 28 H 0.03 -0.07 -0.13 -0.55 8.46 7.75 2d2cR1 SER 28 HA -0.01 0.18 0.70 -0.75 4.49 4.60 2d2cR1 SER 28 HB2 0.05 0.01 -0.12 -0.04 3.95 3.84 2d2cR1 SER 28 HB3 0.05 0.01 -0.07 -0.04 3.93 3.88 2d2cR1 ILE 29 H 0.02 0.01 -0.27 -0.55 8.25 7.47 2d2cR1 ILE 29 HA 0.01 0.07 0.42 -0.75 4.18 3.92 2d2cR1 ILE 29 HB 0.02 0.02 0.07 -0.04 1.89 1.96 2d2cR1 ILE 29 HG12 0.01 -0.06 0.09 -0.04 1.49 1.49 2d2cR1 ILE 29 HG13 0.02 -0.06 0.09 -0.04 1.21 1.22 2d2cR1 ILE 29 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 2d2cR1 ILE 29 HD13 0.01 0.02 0.13 -0.04 0.88 1.00 2d2cR1 LYS 30 H 0.00 -0.10 -1.08 -0.55 8.42 6.68 2d2cR1 LYS 30 HA -0.00 0.01 0.34 -0.75 4.32 3.91 2d2cR1 LYS 30 HB2 -0.00 -0.01 -0.05 -0.04 1.87 1.76 2d2cR1 LYS 30 HB3 0.00 0.11 -0.02 -0.04 1.79 1.84 2d2cR1 LYS 30 HG2 0.01 -0.24 -0.42 -0.04 1.46 0.76 2d2cR1 LYS 30 HG3 0.00 0.22 0.08 -0.04 1.46 1.72 2d2cR1 LYS 30 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2d2cR1 LYS 30 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 2d2cR1 LYS 30 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 2d2cR1 LYS 30 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 2d2cR1 LEU 31 H -0.01 0.11 -0.02 -0.55 8.37 7.90 2d2cR1 LEU 31 HA -0.03 0.24 0.74 -0.75 4.35 4.54 2d2cR1 LEU 31 HB2 -0.02 0.02 0.05 -0.04 1.64 1.65 2d2cR1 LEU 31 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 2d2cR1 LEU 31 HG -0.03 -0.04 0.01 -0.04 1.64 1.54 2d2cR1 LEU 31 HD13 -0.06 0.03 0.10 -0.04 0.93 0.96 2d2cR1 LEU 31 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2d2cR1 ILE 32 H -0.01 0.07 -0.03 -0.55 8.25 7.73 2d2cR1 ILE 32 HA -0.01 0.19 0.47 -0.75 4.18 4.08 2d2cR1 ILE 32 HB -0.01 -0.01 0.06 -0.04 1.89 1.89 2d2cR1 ILE 32 HG12 -0.01 0.05 -0.02 -0.04 1.49 1.47 2d2cR1 ILE 32 HG13 -0.01 -0.03 -0.03 -0.04 1.21 1.09 2d2cR1 ILE 32 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 2d2cR1 ILE 32 HD13 -0.01 0.00 0.00 -0.04 0.88 0.84