============================================================================= 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 57.117 14.478 8.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zc6A1 THR 51 HA 0.00 0.01 0.21 -0.75 4.39 3.85 2zc6A1 SER 52 H 0.00 0.18 0.01 -0.55 8.46 8.11 2zc6A1 SER 52 HA -0.00 0.14 0.94 -0.75 4.49 4.81 2zc6A1 SER 52 HB2 0.00 0.04 -0.06 -0.04 3.95 3.89 2zc6A1 SER 52 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 2zc6A1 SER 53 H -0.01 0.06 0.05 -0.55 8.46 8.02 2zc6A1 SER 53 HA 0.02 0.22 1.01 -0.75 4.49 4.98 2zc6A1 SER 53 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 2zc6A1 SER 53 HB3 0.00 0.05 -0.08 -0.04 3.93 3.87 2zc6A1 LYS 54 H 0.03 0.22 0.19 -0.55 8.42 8.31 2zc6A1 LYS 54 HA -0.12 0.26 1.03 -0.75 4.32 4.72 2zc6A1 LYS 54 HB2 0.10 0.00 0.12 -0.04 1.87 2.05 2zc6A1 LYS 54 HB3 -0.38 0.01 0.02 -0.04 1.79 1.39 2zc6A1 LYS 54 HG2 -0.07 0.03 -0.01 -0.04 1.46 1.36 2zc6A1 LYS 54 HG3 -0.00 -0.04 -0.18 -0.04 1.46 1.20 2zc6A1 LYS 54 HD2 0.11 0.01 -0.01 -0.04 1.69 1.76 2zc6A1 LYS 54 HD3 0.09 -0.00 -0.01 -0.04 1.68 1.71 2zc6A1 LYS 54 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 2zc6A1 LYS 54 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2zc6A1 ILE 55 H -0.28 0.68 0.38 -0.55 8.25 8.48 2zc6A1 ILE 55 HA -0.02 0.20 0.96 -0.75 4.18 4.56 2zc6A1 ILE 55 HB -0.09 -0.08 0.09 -0.04 1.89 1.77 2zc6A1 ILE 55 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.35 2zc6A1 ILE 55 HG13 -0.00 0.11 -0.21 -0.04 1.21 1.06 2zc6A1 ILE 55 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 2zc6A1 ILE 55 HD13 -0.04 -0.02 -0.33 -0.04 0.88 0.44 2zc6A1 TYR 56 H 0.20 0.26 0.14 -0.55 8.29 8.35 2zc6A1 TYR 56 HA 0.00 0.15 0.74 -0.75 4.56 4.69 2zc6A1 TYR 56 HB2 0.00 0.05 -0.05 -0.04 3.06 3.02 2zc6A1 TYR 56 HB3 0.00 -0.06 -0.38 -0.04 2.98 2.50 2zc6A1 TYR 56 HD2 0.00 0.04 -0.24 -0.04 7.15 6.91 2zc6A1 TYR 56 HE2 0.00 0.04 -0.08 -0.04 6.85 6.77 2zc6A1 ASP 57 H 0.09 0.40 0.06 -0.55 8.40 8.40 2zc6A1 ASP 57 HA 0.04 0.18 0.57 -0.75 4.63 4.67 2zc6A1 ASP 57 HB2 0.02 -0.07 0.19 -0.04 2.71 2.82 2zc6A1 ASP 57 HB3 0.02 0.12 0.10 -0.04 2.70 2.90 2zc6A1 ASN 58 H 0.03 0.18 0.15 -0.55 8.53 8.34 2zc6A1 ASN 58 HA 0.02 0.16 0.41 -0.75 4.76 4.59 2zc6A1 ASN 58 HB2 0.01 0.05 0.13 -0.04 2.88 3.04 2zc6A1 ASN 58 HB3 0.02 0.02 0.13 -0.04 2.79 2.92 2zc6A1 ASN 58 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2zc6A1 ASN 58 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2zc6A1 LYS 59 H 0.03 -0.01 -0.41 -0.55 8.42 7.48 2zc6A1 LYS 59 HA 0.01 0.25 0.80 -0.75 4.32 4.63 2zc6A1 LYS 59 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 2zc6A1 LYS 59 HB3 0.02 0.06 0.15 -0.04 1.79 1.97 2zc6A1 LYS 59 HG2 0.01 -0.12 -0.15 -0.04 1.46 1.17 2zc6A1 LYS 59 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 2zc6A1 LYS 59 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2zc6A1 LYS 59 HD3 0.01 0.08 -0.05 -0.04 1.68 1.67 2zc6A1 ASN 60 H 0.05 0.44 -0.37 -0.55 8.53 8.09 2zc6A1 ASN 60 HA 0.05 0.09 0.19 -0.75 4.76 4.33 2zc6A1 ASN 60 HB2 -0.01 0.19 -0.14 -0.04 2.88 2.88 2zc6A1 ASN 60 HB3 -0.07 -0.04 0.15 -0.04 2.79 2.79 2zc6A1 ASN 60 HD21 -0.04 -0.00 -0.07 -0.04 7.03 6.88 2zc6A1 ASN 60 HD22 -0.04 0.01 -0.09 -0.04 7.74 7.58 2zc6A1 GLN 61 H 0.09 -0.04 -0.45 -0.55 8.47 7.52 2zc6A1 GLN 61 HA 0.15 0.16 0.85 -0.75 4.36 4.77 2zc6A1 GLN 61 HB2 0.05 0.07 0.02 -0.04 2.15 2.24 2zc6A1 GLN 61 HB3 0.05 0.07 -0.02 -0.04 2.02 2.08 2zc6A1 GLN 61 HG2 0.05 -0.22 0.01 -0.04 2.40 2.19 2zc6A1 GLN 61 HG3 0.03 0.09 -0.04 -0.04 2.39 2.42 2zc6A1 GLN 61 HE21 0.02 0.04 -0.00 -0.04 6.97 6.98 2zc6A1 GLN 61 HE22 0.02 -0.12 -0.01 -0.04 7.69 7.54 2zc6A1 LEU 62 H 0.14 0.14 0.14 -0.55 8.37 8.24 2zc6A1 LEU 62 HA -0.40 0.05 0.33 -0.75 4.35 3.58 2zc6A1 LEU 62 HB2 -0.06 0.01 0.11 -0.04 1.64 1.66 2zc6A1 LEU 62 HB3 -0.04 -0.00 0.07 -0.04 1.64 1.63 2zc6A1 LEU 62 HG -0.17 -0.02 -0.20 -0.04 1.64 1.22 2zc6A1 LEU 62 HD13 -0.42 0.03 0.01 -0.04 0.93 0.51 2zc6A1 LEU 62 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.69 2zc6A1 ILE 63 H -0.21 0.57 0.50 -0.55 8.25 8.55 2zc6A1 ILE 63 HA -0.05 0.17 0.82 -0.75 4.18 4.37 2zc6A1 ILE 63 HB -0.02 0.02 -0.06 -0.04 1.89 1.78 2zc6A1 ILE 63 HG12 -0.01 -0.06 0.02 -0.04 1.49 1.40 2zc6A1 ILE 63 HG13 -0.02 -0.01 0.06 -0.04 1.21 1.19 2zc6A1 ILE 63 HG23 -0.04 0.01 -0.23 -0.04 0.93 0.63 2zc6A1 ILE 63 HD13 -0.02 0.01 0.12 -0.04 0.88 0.95 2zc6A1 ALA 64 H -0.17 0.25 0.38 -0.55 8.40 8.31 2zc6A1 ALA 64 HA -0.06 0.16 0.65 -0.75 4.34 4.33 2zc6A1 ALA 64 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.29 2zc6A1 ASP 65 H -0.05 0.29 0.12 -0.55 8.40 8.21 2zc6A1 ASP 65 HA -0.07 0.23 0.90 -0.75 4.63 4.93 2zc6A1 ASP 65 HB2 -0.06 -0.04 -0.07 -0.04 2.71 2.49 2zc6A1 ASP 65 HB3 -0.03 0.03 0.11 -0.04 2.70 2.77 2zc6A1 LEU 66 H -0.03 0.84 0.21 -0.55 8.37 8.85 2zc6A1 LEU 66 HA -0.02 0.24 0.75 -0.75 4.35 4.57 2zc6A1 LEU 66 HB2 -0.01 0.02 0.04 -0.04 1.64 1.64 2zc6A1 LEU 66 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 2zc6A1 LEU 66 HG -0.03 -0.09 -0.30 -0.04 1.64 1.18 2zc6A1 LEU 66 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.79 2zc6A1 LEU 66 HD23 -0.02 0.04 -0.14 -0.04 0.89 0.74