============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 6 0.840 57.149 14.885 8.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zc5A1 THR 51 HA 0.00 -0.02 0.20 -0.75 4.39 3.82 2zc5A1 SER 52 H 0.00 0.18 0.07 -0.55 8.46 8.16 2zc5A1 SER 52 HA -0.00 0.13 0.90 -0.75 4.49 4.76 2zc5A1 SER 52 HB2 -0.00 0.05 -0.10 -0.04 3.95 3.86 2zc5A1 SER 52 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2zc5A1 SER 53 H -0.01 -0.05 0.16 -0.55 8.46 8.02 2zc5A1 SER 53 HA 0.01 0.24 0.92 -0.75 4.49 4.90 2zc5A1 SER 53 HB2 -0.01 -0.11 0.05 -0.04 3.95 3.85 2zc5A1 SER 53 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.90 2zc5A1 LYS 54 H 0.02 0.24 0.19 -0.55 8.42 8.31 2zc5A1 LYS 54 HA -0.14 0.27 1.18 -0.75 4.32 4.88 2zc5A1 LYS 54 HB2 0.08 0.00 0.10 -0.04 1.87 2.02 2zc5A1 LYS 54 HB3 -0.38 0.01 -0.02 -0.04 1.79 1.36 2zc5A1 LYS 54 HG2 -0.07 0.03 -0.05 -0.04 1.46 1.33 2zc5A1 LYS 54 HG3 -0.01 -0.06 -0.39 -0.04 1.46 0.96 2zc5A1 LYS 54 HD2 0.11 0.01 -0.04 -0.04 1.69 1.73 2zc5A1 LYS 54 HD3 0.09 -0.00 -0.04 -0.04 1.68 1.68 2zc5A1 LYS 54 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 2zc5A1 LYS 54 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 2zc5A1 ILE 55 H -0.29 0.73 0.39 -0.55 8.25 8.53 2zc5A1 ILE 55 HA -0.09 0.19 0.93 -0.75 4.18 4.45 2zc5A1 ILE 55 HB -0.11 -0.03 0.13 -0.04 1.89 1.84 2zc5A1 ILE 55 HG12 -0.03 0.02 -0.08 -0.04 1.49 1.36 2zc5A1 ILE 55 HG13 -0.02 0.08 -0.12 -0.04 1.21 1.11 2zc5A1 ILE 55 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.64 2zc5A1 ILE 55 HD13 -0.04 -0.02 -0.28 -0.04 0.88 0.49 2zc5A1 TYR 56 H 0.11 0.28 0.15 -0.55 8.29 8.28 2zc5A1 TYR 56 HA 0.00 0.17 0.72 -0.75 4.56 4.69 2zc5A1 TYR 56 HB2 0.00 0.04 -0.01 -0.04 3.06 3.04 2zc5A1 TYR 56 HB3 0.00 -0.05 -0.41 -0.04 2.98 2.48 2zc5A1 TYR 56 HD2 0.00 0.01 -0.22 -0.04 7.15 6.89 2zc5A1 TYR 56 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 2zc5A1 ASP 57 H 0.08 0.43 0.08 -0.55 8.40 8.44 2zc5A1 ASP 57 HA 0.04 0.16 0.45 -0.75 4.63 4.52 2zc5A1 ASP 57 HB2 0.02 -0.06 0.20 -0.04 2.71 2.83 2zc5A1 ASP 57 HB3 0.02 0.10 0.11 -0.04 2.70 2.89 2zc5A1 ASN 58 H 0.03 0.16 0.16 -0.55 8.53 8.33 2zc5A1 ASN 58 HA 0.02 0.16 0.36 -0.75 4.76 4.54 2zc5A1 ASN 58 HB2 0.01 0.06 0.11 -0.04 2.88 3.02 2zc5A1 ASN 58 HB3 0.02 0.01 0.14 -0.04 2.79 2.92 2zc5A1 ASN 58 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2zc5A1 ASN 58 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 2zc5A1 LYS 59 H 0.03 -0.03 -0.33 -0.55 8.42 7.54 2zc5A1 LYS 59 HA 0.01 0.21 0.67 -0.75 4.32 4.47 2zc5A1 LYS 59 HB2 0.02 -0.07 0.01 -0.04 1.87 1.79 2zc5A1 LYS 59 HB3 0.02 0.06 0.09 -0.04 1.79 1.92 2zc5A1 LYS 59 HG2 0.01 -0.10 -0.06 -0.04 1.46 1.27 2zc5A1 LYS 59 HG3 0.01 0.02 0.00 -0.04 1.46 1.46 2zc5A1 LYS 59 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2zc5A1 LYS 59 HD3 0.01 0.07 -0.05 -0.04 1.68 1.66 2zc5A1 ASN 60 H 0.05 0.39 -0.41 -0.55 8.53 8.01 2zc5A1 ASN 60 HA 0.05 0.11 0.15 -0.75 4.76 4.32 2zc5A1 ASN 60 HB2 -0.01 0.42 0.22 -0.04 2.88 3.46 2zc5A1 ASN 60 HB3 -0.07 -0.07 0.18 -0.04 2.79 2.79 2zc5A1 ASN 60 HD21 -0.06 -0.02 -0.03 -0.04 7.03 6.88 2zc5A1 ASN 60 HD22 -0.08 -0.02 0.00 -0.04 7.74 7.60 2zc5A1 GLN 61 H 0.08 -0.05 -0.24 -0.55 8.47 7.71 2zc5A1 GLN 61 HA 0.15 0.16 0.75 -0.75 4.36 4.66 2zc5A1 GLN 61 HB2 0.06 0.09 0.01 -0.04 2.15 2.27 2zc5A1 GLN 61 HB3 0.05 0.05 -0.04 -0.04 2.02 2.03 2zc5A1 GLN 61 HG2 0.05 -0.22 0.06 -0.04 2.40 2.24 2zc5A1 GLN 61 HG3 0.04 0.11 -0.06 -0.04 2.39 2.43 2zc5A1 GLN 61 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 2zc5A1 GLN 61 HE22 0.02 -0.08 0.00 -0.04 7.69 7.59 2zc5A1 LEU 62 H 0.22 0.14 0.15 -0.55 8.37 8.32 2zc5A1 LEU 62 HA -0.32 0.11 0.40 -0.75 4.35 3.78 2zc5A1 LEU 62 HB2 0.01 0.02 0.08 -0.04 1.64 1.72 2zc5A1 LEU 62 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 2zc5A1 LEU 62 HG -0.09 0.02 -0.37 -0.04 1.64 1.16 2zc5A1 LEU 62 HD13 -0.30 -0.01 -0.03 -0.04 0.93 0.55 2zc5A1 LEU 62 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 2zc5A1 ILE 63 H -0.19 0.55 0.48 -0.55 8.25 8.53 2zc5A1 ILE 63 HA -0.04 0.18 0.83 -0.75 4.18 4.39 2zc5A1 ILE 63 HB -0.02 0.02 -0.05 -0.04 1.89 1.80 2zc5A1 ILE 63 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 2zc5A1 ILE 63 HG13 -0.02 -0.01 0.07 -0.04 1.21 1.21 2zc5A1 ILE 63 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 2zc5A1 ILE 63 HD13 -0.01 0.00 0.10 -0.04 0.88 0.93 2zc5A1 ALA 64 H -0.17 0.24 0.35 -0.55 8.40 8.28 2zc5A1 ALA 64 HA -0.06 0.18 0.82 -0.75 4.34 4.53 2zc5A1 ALA 64 HB3 -0.06 0.02 -0.07 -0.04 1.41 1.26 2zc5A1 ASP 65 H -0.05 0.26 0.16 -0.55 8.40 8.23 2zc5A1 ASP 65 HA -0.07 0.29 1.07 -0.75 4.63 5.16 2zc5A1 ASP 65 HB2 -0.05 -0.04 -0.01 -0.04 2.71 2.57 2zc5A1 ASP 65 HB3 -0.03 0.01 0.13 -0.04 2.70 2.77 2zc5A1 LEU 66 H -0.03 0.68 0.21 -0.55 8.37 8.67 2zc5A1 LEU 66 HA -0.02 0.25 0.76 -0.75 4.35 4.59 2zc5A1 LEU 66 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2zc5A1 LEU 66 HB3 -0.01 0.05 0.02 -0.04 1.64 1.65 2zc5A1 LEU 66 HG -0.04 -0.09 -0.39 -0.04 1.64 1.09 2zc5A1 LEU 66 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 2zc5A1 LEU 66 HD23 -0.02 0.07 -0.14 -0.04 0.89 0.76