============================================================================= 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. TYR 4 0.840 28.193 32.444 12.359 -99.200 -91.000 PHE 8 1.000 25.455 36.430 9.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v8yB1 ARG 51 HA -0.03 -0.09 0.20 -0.75 4.34 3.68 2v8yB1 ARG 51 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 2v8yB1 ARG 51 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.72 2v8yB1 ARG 51 HG2 -0.03 0.05 -0.34 -0.04 1.67 1.31 2v8yB1 ARG 51 HG3 -0.02 -0.01 -0.03 -0.04 1.67 1.57 2v8yB1 ARG 51 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 2v8yB1 ARG 51 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 2v8yB1 ILE 52 H -0.04 0.09 0.07 -0.55 8.25 7.82 2v8yB1 ILE 52 HA -0.17 0.13 0.61 -0.75 4.18 4.00 2v8yB1 ILE 52 HB -0.02 -0.03 0.14 -0.04 1.89 1.94 2v8yB1 ILE 52 HG12 -0.07 0.04 -0.04 -0.04 1.49 1.38 2v8yB1 ILE 52 HG13 -0.04 -0.02 -0.01 -0.04 1.21 1.10 2v8yB1 ILE 52 HG23 -0.22 -0.00 -0.14 -0.04 0.93 0.53 2v8yB1 ILE 52 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.86 2v8yB1 ILE 53 H -0.28 0.28 0.24 -0.55 8.25 7.95 2v8yB1 ILE 53 HA -0.08 0.15 0.84 -0.75 4.18 4.33 2v8yB1 ILE 53 HB -0.11 0.01 0.04 -0.04 1.89 1.78 2v8yB1 ILE 53 HG12 -0.03 -0.01 -0.10 -0.04 1.49 1.31 2v8yB1 ILE 53 HG13 -0.06 0.01 -0.61 -0.04 1.21 0.50 2v8yB1 ILE 53 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 2v8yB1 ILE 53 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.73 2v8yB1 TYR 54 H 0.09 0.25 0.12 -0.55 8.29 8.21 2v8yB1 TYR 54 HA 0.01 0.14 0.87 -0.75 4.56 4.83 2v8yB1 TYR 54 HB2 0.10 0.00 0.03 -0.04 3.06 3.15 2v8yB1 TYR 54 HB3 0.22 0.03 -0.03 -0.04 2.98 3.17 2v8yB1 TYR 54 HD2 0.01 -0.03 -0.07 -0.04 7.15 7.02 2v8yB1 TYR 54 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 2v8yB1 ASP 55 H 0.14 0.15 0.10 -0.55 8.40 8.25 2v8yB1 ASP 55 HA 0.08 0.11 0.52 -0.75 4.63 4.58 2v8yB1 ASP 55 HB2 0.13 0.10 0.17 -0.04 2.71 3.07 2v8yB1 ASP 55 HB3 0.15 -0.36 -0.06 -0.04 2.70 2.39 2v8yB1 ARG 56 H 0.07 0.19 0.18 -0.55 8.46 8.35 2v8yB1 ARG 56 HA 0.06 0.14 0.51 -0.75 4.34 4.29 2v8yB1 ARG 56 HB2 0.04 0.07 0.17 -0.04 1.90 2.13 2v8yB1 ARG 56 HB3 0.04 -0.05 0.15 -0.04 1.80 1.90 2v8yB1 ARG 56 HG2 0.02 -0.01 -0.20 -0.04 1.67 1.44 2v8yB1 ARG 56 HG3 0.02 0.04 0.05 -0.04 1.67 1.73 2v8yB1 ARG 56 HD2 0.02 0.02 0.03 -0.04 3.22 3.24 2v8yB1 ARG 56 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2v8yB1 LYS 57 H 0.07 0.07 -0.13 -0.55 8.42 7.87 2v8yB1 LYS 57 HA 0.03 0.10 0.28 -0.75 4.32 3.98 2v8yB1 LYS 57 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 2v8yB1 LYS 57 HB3 0.09 0.05 -0.05 -0.04 1.79 1.83 2v8yB1 LYS 57 HG2 0.04 0.04 -0.00 -0.04 1.46 1.50 2v8yB1 LYS 57 HG3 0.03 0.04 0.00 -0.04 1.46 1.50 2v8yB1 LYS 57 HD2 0.02 0.05 -0.00 -0.04 1.69 1.72 2v8yB1 LYS 57 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2v8yB1 LYS 57 HE2 0.04 -0.09 0.05 -0.04 2.99 2.94 2v8yB1 LYS 57 HE3 0.02 0.05 0.02 -0.04 2.99 3.04 2v8yB1 PHE 58 H 0.23 0.02 -0.15 -0.55 8.34 7.89 2v8yB1 PHE 58 HA 0.02 0.09 0.55 -0.75 4.62 4.52 2v8yB1 PHE 58 HB2 0.07 -0.04 0.11 -0.04 3.15 3.25 2v8yB1 PHE 58 HB3 0.11 0.05 0.06 -0.04 3.06 3.23 2v8yB1 PHE 58 HD2 0.03 -0.01 -0.06 -0.04 7.28 7.20 2v8yB1 PHE 58 HE2 -0.12 0.02 -0.04 -0.04 7.38 7.20 2v8yB1 PHE 58 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2v8yB1 LEU 59 H 0.10 0.41 -0.28 -0.55 8.37 8.05 2v8yB1 LEU 59 HA -0.27 0.05 0.32 -0.75 4.35 3.69 2v8yB1 LEU 59 HB2 0.00 0.06 0.13 -0.04 1.64 1.80 2v8yB1 LEU 59 HB3 -0.06 -0.01 0.00 -0.04 1.64 1.53 2v8yB1 LEU 59 HG 0.17 0.06 -0.08 -0.04 1.64 1.74 2v8yB1 LEU 59 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.86 2v8yB1 LEU 59 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 2v8yB1 MET 60 H -0.04 0.59 -0.03 -0.55 8.47 8.45 2v8yB1 MET 60 HA -0.07 0.04 0.46 -0.75 4.52 4.19 2v8yB1 MET 60 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 2v8yB1 MET 60 HB3 -0.03 -0.03 0.03 -0.04 2.03 1.95 2v8yB1 MET 60 HG2 -0.01 0.09 0.05 -0.04 2.63 2.72 2v8yB1 MET 60 HG3 -0.01 -0.06 -0.02 -0.04 2.56 2.43 2v8yB1 MET 60 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2v8yB1 GLU 61 H -0.12 0.43 -0.24 -0.55 8.60 8.12 2v8yB1 GLU 61 HA -0.08 -0.02 0.37 -0.75 4.29 3.80 2v8yB1 GLU 61 HB2 -0.18 0.11 0.18 -0.04 2.09 2.16 2v8yB1 GLU 61 HB3 -0.09 -0.04 0.04 -0.04 1.99 1.86 2v8yB1 GLU 61 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 2v8yB1 GLU 61 HG3 -0.02 0.08 0.07 -0.04 2.34 2.43 2v8yB1 CYS 62 H -0.32 0.34 -0.37 -0.55 8.50 7.60 2v8yB1 CYS 62 HA -0.20 0.06 0.52 -0.75 4.58 4.21 2v8yB1 CYS 62 HB2 -0.31 0.14 0.08 -0.04 2.97 2.84 2v8yB1 CYS 62 HB3 -0.22 -0.04 0.08 -0.04 2.97 2.76 2v8yB1 ARG 63 H -0.11 0.46 -0.36 -0.55 8.46 7.89 2v8yB1 ARG 63 HA -0.08 0.01 0.04 -0.75 4.34 3.55 2v8yB1 ARG 63 HB2 -0.05 -0.08 0.09 -0.04 1.90 1.81 2v8yB1 ARG 63 HB3 -0.07 0.01 0.13 -0.04 1.80 1.83 2v8yB1 ARG 63 HG2 -0.05 0.14 0.09 -0.04 1.67 1.80 2v8yB1 ARG 63 HG3 -0.04 -0.08 -0.11 -0.04 1.67 1.39 2v8yB1 ARG 63 HD2 -0.04 -0.06 0.03 -0.04 3.22 3.10 2v8yB1 ARG 63 HD3 -0.04 0.04 0.11 -0.04 3.22 3.28 2v8yB1 ASN 64 H -0.06 0.12 -0.34 -0.55 8.53 7.70 2v8yB1 ASN 64 HA -0.04 0.21 0.74 -0.75 4.76 4.92 2v8yB1 ASN 64 HB2 -0.03 0.03 0.04 -0.04 2.88 2.88 2v8yB1 ASN 64 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.76 2v8yB1 ASN 64 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.90 2v8yB1 ASN 64 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68