============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 1 0.840 0.444 -96.857 108.991 -99.200 -91.000 PHE 11 1.000 13.375-100.661 97.490 -99.200 -91.000 PHE 16 1.000 6.707 -92.809 88.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kdpH1 TYR 23 HA 0.01 0.01 0.22 -0.75 4.56 4.04 3kdpH1 TYR 23 HB2 0.01 0.03 0.07 -0.04 3.06 3.13 3kdpH1 TYR 23 HB3 0.01 0.01 -0.10 -0.04 2.98 2.85 3kdpH1 TYR 23 HD2 0.01 -0.05 0.05 -0.04 7.15 7.11 3kdpH1 TYR 23 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 3kdpH1 GLU 24 H 0.11 0.29 0.13 -0.55 8.60 8.58 3kdpH1 GLU 24 HA 0.06 0.05 0.44 -0.75 4.29 4.09 3kdpH1 GLU 24 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 3kdpH1 GLU 24 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 3kdpH1 GLU 24 HG2 0.04 0.01 0.08 -0.04 2.34 2.42 3kdpH1 GLU 24 HG3 0.06 0.01 0.12 -0.04 2.34 2.50 3kdpH1 THR 25 H 0.06 0.19 -0.40 -0.55 8.28 7.58 3kdpH1 THR 25 HA 0.04 0.13 0.47 -0.75 4.39 4.28 3kdpH1 THR 25 HB 0.03 0.04 0.07 -0.04 4.32 4.41 3kdpH1 THR 25 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 3kdpH1 VAL 26 H 0.11 0.54 -0.34 -0.55 8.24 8.00 3kdpH1 VAL 26 HA 0.07 0.20 0.84 -0.75 4.13 4.48 3kdpH1 VAL 26 HB 0.21 0.06 0.04 -0.04 2.12 2.39 3kdpH1 VAL 26 HG13 0.09 -0.00 0.02 -0.04 0.97 1.04 3kdpH1 VAL 26 HG23 0.07 0.00 -0.03 -0.04 0.95 0.96 3kdpH1 ARG 27 H 0.08 0.37 0.05 -0.55 8.46 8.41 3kdpH1 ARG 27 HA 0.04 0.07 0.48 -0.75 4.34 4.18 3kdpH1 ARG 27 HB2 0.03 0.07 0.12 -0.04 1.90 2.08 3kdpH1 ARG 27 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 3kdpH1 ARG 27 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 3kdpH1 ARG 27 HG3 0.06 0.20 0.09 -0.04 1.67 1.97 3kdpH1 ARG 27 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.05 3kdpH1 ARG 27 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 3kdpH1 ASN 28 H 0.04 0.35 -0.13 -0.55 8.53 8.24 3kdpH1 ASN 28 HA 0.02 0.09 0.59 -0.75 4.76 4.71 3kdpH1 ASN 28 HB2 0.02 0.07 0.02 -0.04 2.88 2.95 3kdpH1 ASN 28 HB3 0.01 0.00 0.13 -0.04 2.79 2.89 3kdpH1 ASN 28 HD21 0.02 -0.04 0.04 -0.04 7.03 7.00 3kdpH1 ASN 28 HD22 0.02 0.12 0.07 -0.04 7.74 7.91 3kdpH1 GLY 29 H 0.05 0.22 -1.08 -0.55 8.43 7.08 3kdpH1 GLY 29 HA2 0.06 0.15 0.71 -0.51 4.01 4.42 3kdpH1 GLY 29 HA3 0.08 0.13 0.27 -0.51 4.01 3.97 3kdpH1 GLY 30 H 0.07 0.38 0.10 -0.55 8.43 8.43 3kdpH1 GLY 30 HA2 0.12 0.10 0.62 -0.51 4.01 4.34 3kdpH1 GLY 30 HA3 0.07 0.10 0.33 -0.51 4.01 4.00 3kdpH1 LEU 31 H 0.04 0.29 -0.15 -0.55 8.37 8.00 3kdpH1 LEU 31 HA 0.05 0.07 0.40 -0.75 4.35 4.13 3kdpH1 LEU 31 HB2 0.02 0.04 0.00 -0.04 1.64 1.66 3kdpH1 LEU 31 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 3kdpH1 LEU 31 HG 0.03 0.49 0.21 -0.04 1.64 2.33 3kdpH1 LEU 31 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 3kdpH1 LEU 31 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.86 3kdpH1 ILE 32 H 0.02 0.17 -0.86 -0.55 8.25 7.03 3kdpH1 ILE 32 HA -0.05 0.19 0.78 -0.75 4.18 4.35 3kdpH1 ILE 32 HB -0.21 0.09 0.09 -0.04 1.89 1.83 3kdpH1 ILE 32 HG12 -0.03 0.02 -0.17 -0.04 1.49 1.26 3kdpH1 ILE 32 HG13 -0.09 0.06 0.02 -0.04 1.21 1.17 3kdpH1 ILE 32 HG23 -0.30 0.00 -0.11 -0.04 0.93 0.48 3kdpH1 ILE 32 HD13 -0.05 0.01 -0.12 -0.04 0.88 0.68 3kdpH1 PHE 33 H 0.05 0.32 0.08 -0.55 8.34 8.23 3kdpH1 PHE 33 HA 0.00 0.07 0.40 -0.75 4.62 4.34 3kdpH1 PHE 33 HB2 -0.00 0.05 0.10 -0.04 3.15 3.25 3kdpH1 PHE 33 HB3 -0.01 0.03 0.09 -0.04 3.06 3.13 3kdpH1 PHE 33 HD2 0.00 0.07 0.07 -0.04 7.28 7.38 3kdpH1 PHE 33 HE2 0.00 0.01 0.02 -0.04 7.38 7.38 3kdpH1 PHE 33 HZ 0.00 0.00 0.01 -0.04 7.32 7.30 3kdpH1 ALA 34 H 0.09 0.13 -0.69 -0.55 8.40 7.38 3kdpH1 ALA 34 HA -0.00 0.14 0.70 -0.75 4.34 4.42 3kdpH1 ALA 34 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 3kdpH1 ALA 35 H 0.07 0.29 -0.19 -0.55 8.40 8.02 3kdpH1 ALA 35 HA 0.23 -0.02 0.44 -0.75 4.34 4.24 3kdpH1 ALA 35 HB3 0.06 0.04 0.20 -0.04 1.41 1.66 3kdpH1 LEU 36 H 0.02 0.56 -0.32 -0.55 8.37 8.09 3kdpH1 LEU 36 HA 0.03 0.08 0.75 -0.75 4.35 4.45 3kdpH1 LEU 36 HB2 -0.00 0.07 0.06 -0.04 1.64 1.72 3kdpH1 LEU 36 HB3 0.03 -0.02 0.20 -0.04 1.64 1.80 3kdpH1 LEU 36 HG -0.06 0.02 -0.05 -0.04 1.64 1.52 3kdpH1 LEU 36 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 3kdpH1 LEU 36 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 3kdpH1 ALA 37 H 0.03 0.17 -0.57 -0.55 8.40 7.48 3kdpH1 ALA 37 HA -0.01 0.10 0.83 -0.75 4.34 4.51 3kdpH1 ALA 37 HB3 -0.09 0.10 0.05 -0.04 1.41 1.43 3kdpH1 PHE 38 H 0.09 0.24 0.16 -0.55 8.34 8.28 3kdpH1 PHE 38 HA 0.01 0.15 0.72 -0.75 4.62 4.74 3kdpH1 PHE 38 HB2 0.01 0.04 0.15 -0.04 3.15 3.31 3kdpH1 PHE 38 HB3 0.01 0.01 0.06 -0.04 3.06 3.10 3kdpH1 PHE 38 HD2 0.01 -0.01 0.01 -0.04 7.28 7.25 3kdpH1 PHE 38 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.32 3kdpH1 PHE 38 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 3kdpH1 ILE 39 H 0.10 0.09 -0.18 -0.55 8.25 7.71 3kdpH1 ILE 39 HA 0.07 0.18 0.71 -0.75 4.18 4.38 3kdpH1 ILE 39 HB 0.05 -0.00 0.14 -0.04 1.89 2.03 3kdpH1 ILE 39 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.45 3kdpH1 ILE 39 HG13 0.08 0.32 0.16 -0.04 1.21 1.73 3kdpH1 ILE 39 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 3kdpH1 ILE 39 HD13 0.02 -0.01 0.01 -0.04 0.88 0.87 3kdpH1 VAL 40 H 0.03 0.19 -0.27 -0.55 8.24 7.64 3kdpH1 VAL 40 HA 0.02 0.09 0.41 -0.75 4.13 3.90 3kdpH1 VAL 40 HB 0.01 0.06 0.06 -0.04 2.12 2.22 3kdpH1 VAL 40 HG13 0.01 0.00 -0.03 -0.04 0.97 0.92 3kdpH1 VAL 40 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 3kdpH1 GLY 41 H 0.03 0.13 -0.71 -0.55 8.43 7.33 3kdpH1 GLY 41 HA2 0.01 0.10 0.50 -0.51 4.01 4.12 3kdpH1 GLY 41 HA3 0.03 0.17 0.20 -0.51 4.01 3.90 3kdpH1 LEU 42 H 0.06 0.26 -0.34 -0.55 8.37 7.79 3kdpH1 LEU 42 HA 0.04 0.05 0.56 -0.75 4.35 4.25 3kdpH1 LEU 42 HB2 0.04 0.13 0.21 -0.04 1.64 1.98 3kdpH1 LEU 42 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 3kdpH1 LEU 42 HG 0.08 0.34 0.19 -0.04 1.64 2.20 3kdpH1 LEU 42 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 3kdpH1 LEU 42 HD23 0.05 -0.03 0.02 -0.04 0.89 0.88 3kdpH1 ILE 43 H 0.03 0.31 -0.39 -0.55 8.25 7.64 3kdpH1 ILE 43 HA 0.02 0.09 0.51 -0.75 4.18 4.04 3kdpH1 ILE 43 HB 0.02 0.08 0.03 -0.04 1.89 1.97 3kdpH1 ILE 43 HG12 0.02 0.38 0.06 -0.04 1.49 1.91 3kdpH1 ILE 43 HG13 0.02 -0.06 -0.07 -0.04 1.21 1.06 3kdpH1 ILE 43 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.89 3kdpH1 ILE 43 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.76 3kdpH1 ILE 44 H 0.02 0.25 -0.31 -0.55 8.25 7.65 3kdpH1 ILE 44 HA 0.01 0.12 0.72 -0.75 4.18 4.27 3kdpH1 ILE 44 HB 0.01 0.04 0.10 -0.04 1.89 2.01 3kdpH1 ILE 44 HG12 0.01 -0.05 0.01 -0.04 1.49 1.41 3kdpH1 ILE 44 HG13 0.01 0.46 0.14 -0.04 1.21 1.78 3kdpH1 ILE 44 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 3kdpH1 ILE 44 HD13 0.00 -0.04 -0.02 -0.04 0.88 0.78 3kdpH1 LEU 45 H 0.02 0.21 -0.35 -0.55 8.37 7.70 3kdpH1 LEU 45 HA 0.01 0.11 0.55 -0.75 4.35 4.26 3kdpH1 LEU 45 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 3kdpH1 LEU 45 HB3 0.02 -0.01 0.23 -0.04 1.64 1.85 3kdpH1 LEU 45 HG 0.02 -0.03 -0.18 -0.04 1.64 1.40 3kdpH1 LEU 45 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 3kdpH1 LEU 45 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 3kdpH1 LEU 46 H 0.01 0.69 0.01 -0.55 8.37 8.54 3kdpH1 LEU 46 HA 0.01 0.02 0.43 -0.75 4.35 4.05 3kdpH1 LEU 46 HB2 0.01 0.06 0.09 -0.04 1.64 1.77 3kdpH1 LEU 46 HB3 0.01 -0.06 0.17 -0.04 1.64 1.72 3kdpH1 LEU 46 HG 0.02 0.20 0.19 -0.04 1.64 2.00 3kdpH1 LEU 46 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 3kdpH1 LEU 46 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3kdpH1 SER 47 H 0.01 0.13 -1.52 -0.55 8.46 6.54 3kdpH1 SER 47 HA 0.01 0.07 0.62 -0.75 4.49 4.44 3kdpH1 SER 47 HB2 0.01 0.16 0.08 -0.04 3.95 4.16 3kdpH1 SER 47 HB3 0.01 0.28 0.08 -0.04 3.93 4.26 3kdpH1 LYS 48 H 0.01 0.43 -0.17 -0.55 8.42 8.13 3kdpH1 LYS 48 HA 0.00 -0.00 0.27 -0.75 4.32 3.84 3kdpH1 LYS 48 HB2 0.00 0.51 0.50 -0.04 1.87 2.84 3kdpH1 LYS 48 HB3 0.00 -0.05 0.15 -0.04 1.79 1.85 3kdpH1 LYS 48 HG2 0.00 -0.03 0.03 -0.04 1.46 1.41 3kdpH1 LYS 48 HG3 0.00 -0.04 -0.21 -0.04 1.46 1.17 3kdpH1 LYS 48 HD2 0.00 0.05 -0.02 -0.04 1.69 1.69 3kdpH1 LYS 48 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 3kdpH1 LYS 48 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3kdpH1 LYS 48 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 3kdpH1 ARG 49 H 0.01 0.16 -0.54 -0.55 8.46 7.53 3kdpH1 ARG 49 HA 0.01 0.08 0.11 -0.75 4.34 3.79 3kdpH1 ARG 49 HB2 0.00 0.35 0.35 -0.04 1.90 2.57 3kdpH1 ARG 49 HB3 0.01 -0.05 0.08 -0.04 1.80 1.79 3kdpH1 ARG 49 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 3kdpH1 ARG 49 HG3 0.01 -0.07 -0.37 -0.04 1.67 1.19 3kdpH1 ARG 49 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 3kdpH1 ARG 49 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14