============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 7 1.000 65.599 -8.622 64.848 -99.200 -91.000 PHE 14 1.000 68.211 4.115 66.075 -99.200 -91.000 TYR 15 0.840 58.170 9.105 66.768 -99.200 -91.000 TYR 18 0.840 63.507 8.356 63.741 -99.200 -91.000 TYR 21 0.840 66.356 12.993 64.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2cG1 LEU 4 HA 0.00 0.02 0.21 -0.75 4.35 3.83 2d2cG1 LEU 4 HB2 -0.00 -0.12 0.12 -0.04 1.64 1.60 2d2cG1 LEU 4 HB3 -0.00 0.03 0.01 -0.04 1.64 1.65 2d2cG1 LEU 4 HG -0.00 0.01 0.04 -0.04 1.64 1.65 2d2cG1 LEU 4 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2d2cG1 LEU 4 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2d2cG1 VAL 5 H -0.00 0.22 0.00 -0.55 8.24 7.91 2d2cG1 VAL 5 HA 0.01 0.02 0.71 -0.75 4.13 4.11 2d2cG1 VAL 5 HB -0.01 0.06 0.09 -0.04 2.12 2.23 2d2cG1 VAL 5 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.66 2d2cG1 VAL 5 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.88 2d2cG1 LEU 6 H 0.01 0.00 -0.44 -0.55 8.37 7.39 2d2cG1 LEU 6 HA 0.02 0.13 0.50 -0.75 4.35 4.25 2d2cG1 LEU 6 HB2 0.02 0.01 -0.04 -0.04 1.64 1.59 2d2cG1 LEU 6 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 2d2cG1 LEU 6 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 2d2cG1 LEU 6 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.77 2d2cG1 LEU 6 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 2d2cG1 GLY 7 H 0.03 0.11 0.01 -0.55 8.43 8.03 2d2cG1 GLY 7 HA2 0.07 0.22 0.78 -0.51 4.01 4.57 2d2cG1 GLY 7 HA3 0.04 0.11 0.29 -0.51 4.01 3.94 2d2cG1 LEU 8 H 0.02 0.12 -0.02 -0.55 8.37 7.94 2d2cG1 LEU 8 HA 0.04 0.06 0.46 -0.75 4.35 4.15 2d2cG1 LEU 8 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 2d2cG1 LEU 8 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 2d2cG1 LEU 8 HG 0.02 -0.04 -0.04 -0.04 1.64 1.54 2d2cG1 LEU 8 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 2d2cG1 LEU 8 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 2d2cG1 VAL 9 H 0.06 -0.04 -1.42 -0.55 8.24 6.29 2d2cG1 VAL 9 HA -0.07 0.13 0.36 -0.75 4.13 3.80 2d2cG1 VAL 9 HB -0.18 -0.01 0.01 -0.04 2.12 1.90 2d2cG1 VAL 9 HG13 0.01 -0.00 0.02 -0.04 0.97 0.96 2d2cG1 VAL 9 HG23 0.31 -0.19 0.02 -0.04 0.95 1.05 2d2cG1 PHE 10 H 0.39 0.20 0.00 -0.55 8.34 8.37 2d2cG1 PHE 10 HA 0.00 0.21 0.70 -0.75 4.62 4.79 2d2cG1 PHE 10 HB2 -0.00 0.06 0.04 -0.04 3.15 3.21 2d2cG1 PHE 10 HB3 -0.00 -0.03 0.06 -0.04 3.06 3.04 2d2cG1 PHE 10 HD2 0.00 -0.02 0.04 -0.04 7.28 7.27 2d2cG1 PHE 10 HE2 0.00 0.03 0.00 -0.04 7.38 7.38 2d2cG1 PHE 10 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 2d2cG1 ALA 11 H 0.14 0.32 -0.07 -0.55 8.40 8.24 2d2cG1 ALA 11 HA 0.07 0.01 0.33 -0.75 4.34 3.99 2d2cG1 ALA 11 HB3 0.05 0.04 0.06 -0.04 1.41 1.51 2d2cG1 THR 12 H 0.05 0.00 -1.61 -0.55 8.28 6.17 2d2cG1 THR 12 HA 0.01 0.06 0.36 -0.75 4.39 4.07 2d2cG1 THR 12 HB -0.01 -0.04 -0.03 -0.04 4.32 4.19 2d2cG1 THR 12 HG23 -0.02 0.04 0.02 -0.04 1.22 1.22 2d2cG1 LEU 13 H 0.08 0.40 0.14 -0.55 8.37 8.44 2d2cG1 LEU 13 HA 0.08 0.07 0.42 -0.75 4.35 4.17 2d2cG1 LEU 13 HB2 0.09 0.00 0.13 -0.04 1.64 1.82 2d2cG1 LEU 13 HB3 0.17 0.01 0.14 -0.04 1.64 1.92 2d2cG1 LEU 13 HG 0.15 -0.00 0.00 -0.04 1.64 1.75 2d2cG1 LEU 13 HD13 0.09 -0.01 -0.26 -0.04 0.93 0.70 2d2cG1 LEU 13 HD23 0.15 -0.01 0.04 -0.04 0.89 1.04 2d2cG1 GLY 14 H 0.07 0.31 -0.15 -0.55 8.43 8.12 2d2cG1 GLY 14 HA2 -0.05 0.08 0.52 -0.51 4.01 4.05 2d2cG1 GLY 14 HA3 0.01 0.04 0.27 -0.51 4.01 3.83 2d2cG1 GLY 15 H 0.06 0.40 -0.24 -0.55 8.43 8.10 2d2cG1 GLY 15 HA2 0.13 0.03 0.43 -0.51 4.01 4.09 2d2cG1 GLY 15 HA3 0.06 0.09 0.37 -0.51 4.01 4.02 2d2cG1 LEU 16 H 0.10 0.19 -1.46 -0.55 8.37 6.65 2d2cG1 LEU 16 HA 0.00 0.17 0.96 -0.75 4.35 4.72 2d2cG1 LEU 16 HB2 0.02 0.19 -0.03 -0.04 1.64 1.78 2d2cG1 LEU 16 HB3 0.09 0.18 0.06 -0.04 1.64 1.93 2d2cG1 LEU 16 HG 0.03 -0.01 -0.00 -0.04 1.64 1.61 2d2cG1 LEU 16 HD13 0.10 -0.01 -0.31 -0.04 0.93 0.67 2d2cG1 LEU 16 HD23 -0.02 -0.04 0.14 -0.04 0.89 0.93 2d2cG1 PHE 17 H 0.22 0.42 0.12 -0.55 8.34 8.55 2d2cG1 PHE 17 HA -0.12 0.06 0.44 -0.75 4.62 4.25 2d2cG1 PHE 17 HB2 0.17 0.13 0.21 -0.04 3.15 3.62 2d2cG1 PHE 17 HB3 0.28 -0.04 0.07 -0.04 3.06 3.33 2d2cG1 PHE 17 HD2 0.14 0.02 0.04 -0.04 7.28 7.43 2d2cG1 PHE 17 HE2 0.07 0.00 0.02 -0.04 7.38 7.43 2d2cG1 PHE 17 HZ 0.05 -0.00 0.01 -0.04 7.32 7.35 2d2cG1 TYR 18 H -0.36 -0.02 -1.36 -0.55 8.29 6.00 2d2cG1 TYR 18 HA -1.51 0.01 0.22 -0.75 4.56 2.52 2d2cG1 TYR 18 HB2 -0.23 0.08 -0.03 -0.04 3.06 2.83 2d2cG1 TYR 18 HB3 -0.23 0.03 0.02 -0.04 2.98 2.76 2d2cG1 TYR 18 HD2 -0.02 -0.00 -0.12 -0.04 7.15 6.97 2d2cG1 TYR 18 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 2d2cG1 ALA 19 H -0.14 0.31 -0.23 -0.55 8.40 7.80 2d2cG1 ALA 19 HA -0.10 0.03 0.34 -0.75 4.34 3.85 2d2cG1 ALA 19 HB3 -0.12 -0.00 0.08 -0.04 1.41 1.32 2d2cG1 ALA 20 H -0.28 0.25 -0.09 -0.55 8.40 7.73 2d2cG1 ALA 20 HA -0.07 -0.01 0.35 -0.75 4.34 3.87 2d2cG1 ALA 20 HB3 0.21 0.01 0.12 -0.04 1.41 1.70 2d2cG1 TYR 21 H -0.21 0.17 -0.27 -0.55 8.29 7.43 2d2cG1 TYR 21 HA -2.30 -0.07 0.21 -0.75 4.56 1.65 2d2cG1 TYR 21 HB2 -0.67 0.13 0.09 -0.04 3.06 2.57 2d2cG1 TYR 21 HB3 -0.32 -0.08 0.06 -0.04 2.98 2.60 2d2cG1 TYR 21 HD2 -0.04 -0.06 -0.05 -0.04 7.15 6.96 2d2cG1 TYR 21 HE2 0.28 0.01 -0.10 -0.04 6.85 6.99 2d2cG1 GLN 22 H -0.45 0.65 -0.29 -0.55 8.47 7.84 2d2cG1 GLN 22 HA -0.24 -0.01 0.60 -0.75 4.36 3.96 2d2cG1 GLN 22 HB2 -0.16 0.10 0.17 -0.04 2.15 2.22 2d2cG1 GLN 22 HB3 -0.11 -0.05 0.06 -0.04 2.02 1.88 2d2cG1 GLN 22 HG2 -0.25 0.03 -0.03 -0.04 2.40 2.11 2d2cG1 GLN 22 HG3 -0.05 -0.07 0.00 -0.04 2.39 2.23 2d2cG1 GLN 22 HE21 -0.17 -0.03 -0.03 -0.04 6.97 6.71 2d2cG1 GLN 22 HE22 -0.05 -0.01 0.01 -0.04 7.69 7.61 2d2cG1 GLN 23 H -0.26 0.56 0.15 -0.55 8.47 8.38 2d2cG1 GLN 23 HA -0.00 0.07 0.33 -0.75 4.36 4.01 2d2cG1 GLN 23 HB2 0.04 0.10 0.15 -0.04 2.15 2.40 2d2cG1 GLN 23 HB3 0.07 -0.07 0.17 -0.04 2.02 2.14 2d2cG1 GLN 23 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 2d2cG1 GLN 23 HG3 -0.08 0.05 0.04 -0.04 2.39 2.36 2d2cG1 GLN 23 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 2d2cG1 GLN 23 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.59 2d2cG1 TYR 24 H -0.07 0.18 -1.29 -0.55 8.29 6.56 2d2cG1 TYR 24 HA -0.00 0.07 0.65 -0.75 4.56 4.52 2d2cG1 TYR 24 HB2 -0.02 0.20 0.04 -0.04 3.06 3.24 2d2cG1 TYR 24 HB3 -0.02 -0.10 0.02 -0.04 2.98 2.84 2d2cG1 TYR 24 HD2 -0.02 -0.00 -0.44 -0.04 7.15 6.64 2d2cG1 TYR 24 HE2 -0.06 -0.05 -0.14 -0.04 6.85 6.56 2d2cG1 LYS 25 H 0.04 0.42 -0.03 -0.55 8.42 8.30 2d2cG1 LYS 25 HA 0.04 -0.01 0.58 -0.75 4.32 4.17 2d2cG1 LYS 25 HB2 -0.01 0.12 0.32 -0.04 1.87 2.26 2d2cG1 LYS 25 HB3 0.01 -0.06 0.16 -0.04 1.79 1.86 2d2cG1 LYS 25 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 2d2cG1 LYS 25 HG3 0.02 0.02 0.12 -0.04 1.46 1.57 2d2cG1 LYS 25 HD2 -0.03 -0.03 0.07 -0.04 1.69 1.65 2d2cG1 LYS 25 HD3 -0.05 0.05 0.16 -0.04 1.68 1.80 2d2cG1 LYS 25 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 2d2cG1 LYS 25 HE3 -0.00 0.02 0.07 -0.04 2.99 3.04 2d2cG1 ARG 26 H 0.05 0.42 -0.18 -0.55 8.46 8.19 2d2cG1 ARG 26 HA 0.02 0.18 0.84 -0.75 4.34 4.63 2d2cG1 ARG 26 HB2 0.03 -0.09 -0.10 -0.04 1.90 1.70 2d2cG1 ARG 26 HB3 0.05 0.09 -0.06 -0.04 1.80 1.84 2d2cG1 ARG 26 HG2 0.05 -0.03 0.06 -0.04 1.67 1.70 2d2cG1 ARG 26 HG3 0.07 0.39 -0.02 -0.04 1.67 2.06 2d2cG1 ARG 26 HD2 0.02 -0.02 0.11 -0.04 3.22 3.29 2d2cG1 ARG 26 HD3 0.02 0.01 0.11 -0.04 3.22 3.32 2d2cG1 PRO 27 HA 0.01 0.04 0.33 -0.51 4.44 4.31 2d2cG1 PRO 27 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 2d2cG1 PRO 27 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 2d2cG1 PRO 27 HG2 0.01 0.05 -0.05 -0.04 2.03 2.00 2d2cG1 PRO 27 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2d2cG1 PRO 27 HD2 0.03 -0.03 0.19 -0.04 3.68 3.83 2d2cG1 PRO 27 HD3 0.02 0.15 0.20 -0.04 3.65 3.98 2d2cG1 ASN 28 H 0.01 0.13 0.02 -0.55 8.53 8.14 2d2cG1 ASN 28 HA 0.00 -0.06 0.36 -0.75 4.76 4.31 2d2cG1 ASN 28 HB2 0.00 0.23 0.24 -0.04 2.88 3.32 2d2cG1 ASN 28 HB3 0.00 0.03 -0.04 -0.04 2.79 2.74 2d2cG1 ASN 28 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.91 2d2cG1 ASN 28 HD22 0.00 0.08 0.04 -0.04 7.74 7.82 2d2cG1 GLU 29 H 0.00 0.08 0.11 -0.55 8.60 8.25 2d2cG1 GLU 29 HA 0.00 0.14 0.50 -0.75 4.29 4.18 2d2cG1 GLU 29 HB2 0.00 0.04 0.02 -0.04 2.09 2.11 2d2cG1 GLU 29 HB3 0.00 -0.01 0.10 -0.04 1.99 2.05 2d2cG1 GLU 29 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 2d2cG1 GLU 29 HG3 0.00 -0.38 0.14 -0.04 2.34 2.06 2d2cG1 LEU 30 H 0.00 -0.01 -0.03 -0.55 8.37 7.79 2d2cG1 LEU 30 HA 0.00 0.03 0.15 -0.75 4.35 3.78 2d2cG1 LEU 30 HB2 0.00 0.06 -0.17 -0.04 1.64 1.50 2d2cG1 LEU 30 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 2d2cG1 LEU 30 HG 0.00 0.02 0.02 -0.04 1.64 1.64 2d2cG1 LEU 30 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 2d2cG1 LEU 30 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85