============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 1 0.840 54.897 5.423 96.328 -99.200 -91.000 PHE 2 1.000 45.718 8.621 99.437 -99.200 -91.000 TYR 6 0.840 52.765 0.994 102.206 -99.200 -91.000 PHE 7 1.000 51.085 -2.237 108.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hwd41 TYR 26 HA 0.08 -0.07 0.21 -0.75 4.56 4.02 2hwd41 TYR 26 HB2 0.06 -0.00 0.05 -0.04 3.06 3.13 2hwd41 TYR 26 HB3 0.10 -0.03 -0.14 -0.04 2.98 2.88 2hwd41 TYR 26 HD2 0.05 -0.07 0.03 -0.04 7.15 7.13 2hwd41 TYR 26 HE2 0.04 0.01 -0.00 -0.04 6.85 6.85 2hwd41 PHE 27 H 0.40 0.16 0.06 -0.55 8.34 8.41 2hwd41 PHE 27 HA 0.03 -0.08 0.38 -0.75 4.62 4.20 2hwd41 PHE 27 HB2 0.06 0.41 0.32 -0.04 3.15 3.90 2hwd41 PHE 27 HB3 0.05 0.01 -0.32 -0.04 3.06 2.75 2hwd41 PHE 27 HD2 0.01 -0.04 -0.00 -0.04 7.28 7.21 2hwd41 PHE 27 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 2hwd41 PHE 27 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 2hwd41 ASN 28 H -0.09 0.13 0.14 -0.55 8.53 8.16 2hwd41 ASN 28 HA -0.55 0.02 0.31 -0.75 4.76 3.79 2hwd41 ASN 28 HB2 -0.41 0.35 0.35 -0.04 2.88 3.14 2hwd41 ASN 28 HB3 -0.32 -0.02 0.30 -0.04 2.79 2.71 2hwd41 ASN 28 HD21 -0.70 -0.02 -0.04 -0.04 7.03 6.22 2hwd41 ASN 28 HD22 -0.57 0.08 -0.11 -0.04 7.74 7.11 2hwd41 ILE 29 H -0.21 0.03 -0.15 -0.55 8.25 7.37 2hwd41 ILE 29 HA -0.32 0.30 0.79 -0.75 4.18 4.18 2hwd41 ILE 29 HB -1.05 -0.00 0.06 -0.04 1.89 0.87 2hwd41 ILE 29 HG12 -0.10 -0.19 -0.39 -0.04 1.49 0.78 2hwd41 ILE 29 HG13 -0.31 0.00 -0.00 -0.04 1.21 0.86 2hwd41 ILE 29 HG23 -0.14 0.04 -0.09 -0.04 0.93 0.70 2hwd41 ILE 29 HD13 0.01 0.02 -0.05 -0.04 0.88 0.81 2hwd41 ASN 30 H -0.24 0.32 -0.34 -0.55 8.53 7.72 2hwd41 ASN 30 HA -0.15 -0.04 0.54 -0.75 4.76 4.36 2hwd41 ASN 30 HB2 -0.10 0.03 0.12 -0.04 2.88 2.90 2hwd41 ASN 30 HB3 -0.03 0.28 0.13 -0.04 2.79 3.13 2hwd41 ASN 30 HD21 -0.07 -0.07 0.01 -0.04 7.03 6.86 2hwd41 ASN 30 HD22 -0.06 0.09 0.04 -0.04 7.74 7.76 2hwd41 TYR 31 H -0.31 0.22 0.31 -0.55 8.29 7.96 2hwd41 TYR 31 HA -0.29 0.07 0.40 -0.75 4.56 3.99 2hwd41 TYR 31 HB2 -0.92 -0.04 0.09 -0.04 3.06 2.15 2hwd41 TYR 31 HB3 -0.56 -0.02 0.07 -0.04 2.98 2.44 2hwd41 TYR 31 HD2 -0.18 -0.05 0.05 -0.04 7.15 6.93 2hwd41 TYR 31 HE2 -0.14 -0.04 0.01 -0.04 6.85 6.64 2hwd41 PHE 32 H -0.16 0.06 -0.28 -0.55 8.34 7.41 2hwd41 PHE 32 HA 0.04 0.11 0.81 -0.75 4.62 4.82 2hwd41 PHE 32 HB2 0.03 0.10 -0.03 -0.04 3.15 3.21 2hwd41 PHE 32 HB3 0.03 -0.08 0.03 -0.04 3.06 3.00 2hwd41 PHE 32 HD2 0.05 0.03 -0.06 -0.04 7.28 7.25 2hwd41 PHE 32 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2hwd41 PHE 32 HZ -0.01 0.01 -0.05 -0.04 7.32 7.24 2hwd41 LYS 33 H 0.16 0.08 0.13 -0.55 8.42 8.24 2hwd41 LYS 33 HA 0.04 0.10 0.35 -0.75 4.32 4.05 2hwd41 LYS 33 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 2hwd41 LYS 33 HB3 0.08 -0.12 0.16 -0.04 1.79 1.87 2hwd41 LYS 33 HG2 0.03 0.03 -0.16 -0.04 1.46 1.32 2hwd41 LYS 33 HG3 0.03 0.02 0.01 -0.04 1.46 1.47 2hwd41 LYS 33 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 2hwd41 LYS 33 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 2hwd41 LYS 33 HE2 0.02 0.00 -0.00 -0.04 2.99 2.96 2hwd41 LYS 33 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2hwd41 ASP 34 H 0.08 -0.03 -0.04 -0.55 8.40 7.86 2hwd41 ASP 34 HA 0.03 0.05 0.45 -0.75 4.63 4.40 2hwd41 ASP 34 HB2 0.03 0.01 0.00 -0.04 2.71 2.71 2hwd41 ASP 34 HB3 0.02 -0.07 0.13 -0.04 2.70 2.74 2hwd41 ALA 35 H 0.02 0.05 0.19 -0.55 8.40 8.11 2hwd41 ALA 35 HA 0.03 0.35 0.80 -0.75 4.34 4.76 2hwd41 ALA 35 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 2hwd41 ALA 36 H 0.02 -0.05 0.02 -0.55 8.40 7.84 2hwd41 ALA 36 HA 0.02 0.07 0.28 -0.75 4.34 3.95 2hwd41 ALA 36 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2hwd41 SER 37 H 0.05 0.09 -1.12 -0.55 8.46 6.93 2hwd41 SER 37 HA 0.03 0.13 0.77 -0.75 4.49 4.67 2hwd41 SER 37 HB2 -0.01 -0.05 -0.08 -0.04 3.95 3.77 2hwd41 SER 37 HB3 0.09 0.01 -0.06 -0.04 3.93 3.93 2hwd41 SER 38 H 0.07 0.48 0.20 -0.55 8.46 8.66 2hwd41 SER 38 HA 0.11 -0.02 0.37 -0.75 4.49 4.20 2hwd41 SER 38 HB2 0.07 -0.14 0.12 -0.04 3.95 3.96 2hwd41 SER 38 HB3 0.06 0.16 0.22 -0.04 3.93 4.33 2hwd41 GLY 39 H 0.10 0.04 0.10 -0.55 8.43 8.13 2hwd41 GLY 39 HA2 0.07 0.06 0.44 -0.51 4.01 4.08 2hwd41 GLY 39 HA3 0.09 0.05 0.35 -0.51 4.01 3.99 2hwd41 ALA 40 H 0.04 0.03 0.19 -0.55 8.40 8.12 2hwd41 ALA 40 HA 0.03 0.01 0.41 -0.75 4.34 4.04 2hwd41 ALA 40 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 2hwd41 SER 41 H 0.03 0.04 0.17 -0.55 8.46 8.15 2hwd41 SER 41 HA 0.06 0.08 0.41 -0.75 4.49 4.29 2hwd41 SER 41 HB2 0.04 -0.09 0.13 -0.04 3.95 3.98 2hwd41 SER 41 HB3 0.04 0.05 0.10 -0.04 3.93 4.07 2hwd41 ARG 42 H 0.05 0.02 0.09 -0.55 8.46 8.07 2hwd41 ARG 42 HA 0.02 0.19 0.59 -0.75 4.34 4.39 2hwd41 ARG 42 HB2 0.10 0.02 0.09 -0.04 1.90 2.07 2hwd41 ARG 42 HB3 0.06 -0.03 0.10 -0.04 1.80 1.88 2hwd41 ARG 42 HG2 0.03 -0.21 0.15 -0.04 1.67 1.61 2hwd41 ARG 42 HG3 0.04 0.09 0.04 -0.04 1.67 1.80 2hwd41 ARG 42 HD2 0.14 0.05 0.01 -0.04 3.22 3.39 2hwd41 ARG 42 HD3 0.14 0.02 0.02 -0.04 3.22 3.37 2hwd41 LEU 43 H 0.02 0.01 0.10 -0.55 8.37 7.96 2hwd41 LEU 43 HA 0.01 0.34 1.19 -0.75 4.35 5.14 2hwd41 LEU 43 HB2 0.00 -0.05 -0.12 -0.04 1.64 1.44 2hwd41 LEU 43 HB3 0.00 0.00 0.01 -0.04 1.64 1.61 2hwd41 LEU 43 HG 0.00 0.04 0.01 -0.04 1.64 1.65 2hwd41 LEU 43 HD13 0.00 0.09 -0.10 -0.04 0.93 0.88 2hwd41 LEU 43 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 2hwd41 ASP 44 H 0.02 0.03 0.08 -0.55 8.40 7.97 2hwd41 ASP 44 HA 0.01 0.07 0.17 -0.75 4.63 4.13 2hwd41 ASP 44 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 2hwd41 ASP 44 HB3 0.02 -0.07 0.00 -0.04 2.70 2.61