============================================================================= 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. PHE 10 1.000 -1.034 -7.318 5.027 -99.200 -91.000 PHE 12 1.000 -1.234 -9.398 -1.916 -99.200 -91.000 TYR 26 0.840 1.253 6.827 -2.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1za8A12 CYS 1 HA -0.09 0.19 0.09 -0.75 4.58 4.02 1za8A12 CYS 1 HB2 -0.01 -0.03 -0.14 -0.04 2.97 2.75 1za8A12 CYS 1 HB3 -0.03 -0.04 -0.06 -0.04 2.97 2.81 1za8A12 GLY 2 H -0.07 0.17 0.18 -0.55 8.43 8.16 1za8A12 GLY 2 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 1za8A12 GLY 2 HA3 -0.04 0.10 0.50 -0.51 4.01 4.05 1za8A12 GLU 3 H 0.02 0.25 0.04 -0.55 8.60 8.36 1za8A12 GLU 3 HA -0.02 0.19 0.73 -0.75 4.29 4.43 1za8A12 GLU 3 HB2 -0.02 0.18 -0.29 -0.04 2.09 1.92 1za8A12 GLU 3 HB3 0.01 -0.10 -0.12 -0.04 1.99 1.74 1za8A12 GLU 3 HG2 -0.01 -0.10 0.14 -0.04 2.34 2.33 1za8A12 GLU 3 HG3 -0.09 0.14 0.11 -0.04 2.34 2.46 1za8A12 SER 4 H 0.00 0.25 0.20 -0.55 8.46 8.36 1za8A12 SER 4 HA 0.04 -0.01 1.02 -0.75 4.49 4.79 1za8A12 SER 4 HB2 0.02 0.19 0.11 -0.04 3.95 4.24 1za8A12 SER 4 HB3 0.03 0.07 -0.08 -0.04 3.93 3.90 1za8A12 CYS 5 H 0.04 0.32 -0.12 -0.55 8.50 8.20 1za8A12 CYS 5 HA 0.06 0.17 0.64 -0.75 4.58 4.69 1za8A12 CYS 5 HB2 0.06 0.05 0.13 -0.04 2.97 3.17 1za8A12 CYS 5 HB3 0.05 -0.10 -0.15 -0.04 2.97 2.73 1za8A12 ALA 6 H 0.03 0.19 -0.86 -0.55 8.40 7.22 1za8A12 ALA 6 HA 0.02 0.05 0.34 -0.75 4.34 4.00 1za8A12 ALA 6 HB3 0.02 0.02 -0.00 -0.04 1.41 1.40 1za8A12 MET 7 H 0.04 0.04 -0.19 -0.55 8.47 7.81 1za8A12 MET 7 HA 0.03 0.17 0.67 -0.75 4.52 4.64 1za8A12 MET 7 HB2 0.04 -0.00 0.07 -0.04 2.15 2.22 1za8A12 MET 7 HB3 0.07 -0.08 0.15 -0.04 2.03 2.12 1za8A12 MET 7 HG2 0.05 0.01 -0.18 -0.04 2.63 2.47 1za8A12 MET 7 HG3 0.03 0.02 0.02 -0.04 2.56 2.60 1za8A12 MET 7 HE3 0.03 0.00 -0.02 -0.04 2.10 2.08 1za8A12 ILE 8 H 0.07 0.05 0.04 -0.55 8.25 7.87 1za8A12 ILE 8 HA 0.06 0.23 0.91 -0.75 4.18 4.62 1za8A12 ILE 8 HB 0.10 0.01 -0.01 -0.04 1.89 1.96 1za8A12 ILE 8 HG12 0.12 -0.08 0.12 -0.04 1.49 1.61 1za8A12 ILE 8 HG13 0.12 0.02 0.11 -0.04 1.21 1.42 1za8A12 ILE 8 HG23 0.06 0.03 -0.09 -0.04 0.93 0.89 1za8A12 ILE 8 HD13 0.11 0.02 0.00 -0.04 0.88 0.97 1za8A12 SER 9 H 0.06 0.20 0.05 -0.55 8.46 8.23 1za8A12 SER 9 HA 0.07 0.11 0.44 -0.75 4.49 4.36 1za8A12 SER 9 HB2 0.04 0.06 0.09 -0.04 3.95 4.10 1za8A12 SER 9 HB3 0.05 0.02 0.16 -0.04 3.93 4.12 1za8A12 PHE 10 H 0.14 0.69 -0.67 -0.55 8.34 7.94 1za8A12 PHE 10 HA 0.00 0.06 0.63 -0.75 4.62 4.56 1za8A12 PHE 10 HB2 -0.02 0.09 -0.20 -0.04 3.15 2.97 1za8A12 PHE 10 HB3 -0.04 -0.04 -0.08 -0.04 3.06 2.86 1za8A12 PHE 10 HD2 -0.09 -0.03 -0.02 -0.04 7.28 7.10 1za8A12 PHE 10 HE2 -0.11 -0.01 -0.06 -0.04 7.38 7.16 1za8A12 PHE 10 HZ -0.07 -0.00 -0.03 -0.04 7.32 7.17 1za8A12 CYS 11 H -0.16 0.15 0.04 -0.55 8.50 7.98 1za8A12 CYS 11 HA -0.04 0.21 0.67 -0.75 4.58 4.66 1za8A12 CYS 11 HB2 -0.08 0.02 -0.14 -0.04 2.97 2.72 1za8A12 CYS 11 HB3 -0.02 -0.04 -0.11 -0.04 2.97 2.76 1za8A12 PHE 12 H 0.30 0.19 0.14 -0.55 8.34 8.41 1za8A12 PHE 12 HA -0.33 0.17 0.45 -0.75 4.62 4.17 1za8A12 PHE 12 HB2 -0.10 -0.03 0.14 -0.04 3.15 3.12 1za8A12 PHE 12 HB3 -0.09 0.07 0.03 -0.04 3.06 3.04 1za8A12 PHE 12 HD2 -0.09 -0.06 0.08 -0.04 7.28 7.18 1za8A12 PHE 12 HE2 -0.02 0.02 0.03 -0.04 7.38 7.38 1za8A12 PHE 12 HZ 0.00 0.02 0.02 -0.04 7.32 7.31 1za8A12 THR 13 H 0.04 0.07 -0.12 -0.55 8.28 7.72 1za8A12 THR 13 HA 0.01 0.19 0.47 -0.75 4.39 4.30 1za8A12 THR 13 HB 0.00 0.08 0.02 -0.04 4.32 4.38 1za8A12 THR 13 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 1za8A12 GLU 14 H -0.15 0.19 -1.08 -0.55 8.60 7.01 1za8A12 GLU 14 HA 0.00 0.17 0.14 -0.75 4.29 3.85 1za8A12 GLU 14 HB2 -0.15 -0.28 0.01 -0.04 2.09 1.64 1za8A12 GLU 14 HB3 -0.08 0.12 0.01 -0.04 1.99 2.00 1za8A12 GLU 14 HG2 0.16 0.05 -0.03 -0.04 2.34 2.49 1za8A12 GLU 14 HG3 0.06 0.53 0.14 -0.04 2.34 3.02 1za8A12 VAL 15 H -0.04 0.23 -0.23 -0.55 8.24 7.66 1za8A12 VAL 15 HA 0.08 0.10 0.35 -0.75 4.13 3.90 1za8A12 VAL 15 HB 0.03 0.04 0.01 -0.04 2.12 2.17 1za8A12 VAL 15 HG13 0.05 0.00 0.01 -0.04 0.97 1.00 1za8A12 VAL 15 HG23 0.15 -0.01 0.04 -0.04 0.95 1.08 1za8A12 ILE 16 H 0.01 0.01 -0.60 -0.55 8.25 7.12 1za8A12 ILE 16 HA 0.02 0.08 0.44 -0.75 4.18 3.96 1za8A12 ILE 16 HB 0.00 0.10 0.09 -0.04 1.89 2.04 1za8A12 ILE 16 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1za8A12 ILE 16 HG13 0.01 -0.02 0.02 -0.04 1.21 1.18 1za8A12 ILE 16 HG23 0.00 0.00 0.00 -0.04 0.93 0.90 1za8A12 ILE 16 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1za8A12 GLY 17 H 0.02 0.20 -0.25 -0.55 8.43 7.86 1za8A12 GLY 17 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 1za8A12 GLY 17 HA3 0.01 0.05 0.52 -0.51 4.01 4.08 1za8A12 CYS 18 H 0.01 0.20 0.14 -0.55 8.50 8.30 1za8A12 CYS 18 HA 0.03 0.10 0.38 -0.75 4.58 4.34 1za8A12 CYS 18 HB2 0.01 -0.10 -0.54 -0.04 2.97 2.30 1za8A12 CYS 18 HB3 0.03 -0.09 -0.24 -0.04 2.97 2.63 1za8A12 SER 19 H 0.06 0.59 0.27 -0.55 8.46 8.83 1za8A12 SER 19 HA 0.05 0.03 0.69 -0.75 4.49 4.51 1za8A12 SER 19 HB2 0.05 0.15 -0.15 -0.04 3.95 3.96 1za8A12 SER 19 HB3 0.05 -0.01 0.05 -0.04 3.93 3.98 1za8A12 CYS 20 H 0.06 0.15 0.10 -0.55 8.50 8.26 1za8A12 CYS 20 HA 0.05 -0.01 0.31 -0.75 4.58 4.18 1za8A12 CYS 20 HB2 0.06 -0.09 -0.10 -0.04 2.97 2.80 1za8A12 CYS 20 HB3 0.06 0.10 0.05 -0.04 2.97 3.13 1za8A12 LYS 21 H 0.02 0.43 0.07 -0.55 8.42 8.39 1za8A12 LYS 21 HA -0.01 0.07 0.72 -0.75 4.32 4.35 1za8A12 LYS 21 HB2 0.00 0.07 -0.25 -0.04 1.87 1.65 1za8A12 LYS 21 HB3 -0.12 0.03 0.09 -0.04 1.79 1.75 1za8A12 LYS 21 HG2 -0.06 -0.02 -0.05 -0.04 1.46 1.28 1za8A12 LYS 21 HG3 -0.02 0.04 0.07 -0.04 1.46 1.51 1za8A12 LYS 21 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1za8A12 LYS 21 HD3 -0.10 -0.01 -0.06 -0.04 1.68 1.47 1za8A12 LYS 21 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1za8A12 LYS 21 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1za8A12 ASN 22 H -0.02 0.20 0.08 -0.55 8.53 8.24 1za8A12 ASN 22 HA -0.02 0.06 0.31 -0.75 4.76 4.35 1za8A12 ASN 22 HB2 -0.04 0.03 0.18 -0.04 2.88 3.01 1za8A12 ASN 22 HB3 -0.04 0.01 0.05 -0.04 2.79 2.77 1za8A12 ASN 22 HD21 -0.08 -0.02 -0.12 -0.04 7.03 6.76 1za8A12 ASN 22 HD22 -0.18 0.03 -0.12 -0.04 7.74 7.44 1za8A12 LYS 23 H -0.00 0.05 -0.36 -0.55 8.42 7.56 1za8A12 LYS 23 HA 0.01 0.05 0.01 -0.75 4.32 3.64 1za8A12 LYS 23 HB2 0.01 0.03 -0.12 -0.04 1.87 1.75 1za8A12 LYS 23 HB3 -0.01 0.40 -0.03 -0.04 1.79 2.11 1za8A12 LYS 23 HG2 0.01 -0.22 -0.02 -0.04 1.46 1.20 1za8A12 LYS 23 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 1za8A12 LYS 23 HD2 -0.00 0.07 -0.02 -0.04 1.69 1.70 1za8A12 LYS 23 HD3 0.00 0.05 -0.42 -0.04 1.68 1.27 1za8A12 LYS 23 HE2 0.01 0.03 -0.07 -0.04 2.99 2.93 1za8A12 LYS 23 HE3 0.02 -0.13 -0.07 -0.04 2.99 2.76 1za8A12 VAL 24 H -0.03 0.62 -0.59 -0.55 8.24 7.69 1za8A12 VAL 24 HA 0.05 0.07 1.14 -0.75 4.13 4.64 1za8A12 VAL 24 HB 0.01 0.00 -0.03 -0.04 2.12 2.06 1za8A12 VAL 24 HG13 -0.25 0.01 -0.04 -0.04 0.97 0.64 1za8A12 VAL 24 HG23 0.25 0.05 0.03 -0.04 0.95 1.24 1za8A12 CYS 25 H 0.10 0.61 0.24 -0.55 8.50 8.91 1za8A12 CYS 25 HA 0.10 0.12 0.57 -0.75 4.58 4.62 1za8A12 CYS 25 HB2 0.05 0.01 -0.03 -0.04 2.97 2.97 1za8A12 CYS 25 HB3 0.05 -0.02 -0.21 -0.04 2.97 2.74 1za8A12 TYR 26 H 0.18 0.62 0.35 -0.55 8.29 8.89 1za8A12 TYR 26 HA 0.00 0.43 0.99 -0.75 4.56 5.22 1za8A12 TYR 26 HB2 0.01 0.03 -0.04 -0.04 3.06 3.01 1za8A12 TYR 26 HB3 0.00 -0.20 -0.17 -0.04 2.98 2.58 1za8A12 TYR 26 HD2 0.00 -0.10 -0.75 -0.04 7.15 6.26 1za8A12 TYR 26 HE2 -0.00 0.02 -0.14 -0.04 6.85 6.68 1za8A12 LEU 27 H -0.03 0.81 0.24 -0.55 8.37 8.84 1za8A12 LEU 27 HA 0.05 0.15 0.93 -0.75 4.35 4.72 1za8A12 LEU 27 HB2 0.01 0.12 -0.12 -0.04 1.64 1.61 1za8A12 LEU 27 HB3 0.00 -0.08 -0.21 -0.04 1.64 1.31 1za8A12 LEU 27 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 1za8A12 LEU 27 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1za8A12 LEU 27 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 1za8A12 ASN 28 H 0.05 0.23 0.09 -0.55 8.53 8.35 1za8A12 ASN 28 HA 0.04 0.04 0.33 -0.75 4.76 4.42 1za8A12 ASN 28 HB2 0.02 0.01 -0.07 -0.04 2.88 2.79 1za8A12 ASN 28 HB3 0.01 0.16 0.06 -0.04 2.79 2.98 1za8A12 ASN 28 HD21 0.01 0.03 0.08 -0.04 7.03 7.11 1za8A12 ASN 28 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 1za8A12 SER 29 H 0.12 0.04 -0.25 -0.55 8.46 7.82 1za8A12 SER 29 HA 0.28 -0.01 0.16 -0.75 4.49 4.17 1za8A12 SER 29 HB2 0.06 0.26 0.09 -0.04 3.95 4.32 1za8A12 SER 29 HB3 0.11 -0.02 0.15 -0.04 3.93 4.12 1za8A12 ILE 30 H 0.01 0.12 -0.66 -0.55 8.25 7.17 1za8A12 ILE 30 HA -0.16 0.14 0.88 -0.75 4.18 4.28 1za8A12 ILE 30 HB -0.09 0.11 0.15 -0.04 1.89 2.02 1za8A12 ILE 30 HG12 -0.04 -0.04 -0.07 -0.04 1.49 1.30 1za8A12 ILE 30 HG13 -0.02 0.19 -0.19 -0.04 1.21 1.15 1za8A12 ILE 30 HG23 -0.11 0.03 -0.06 -0.04 0.93 0.74 1za8A12 ILE 30 HD13 -0.03 -0.03 -0.00 -0.04 0.88 0.78 1za8A12 SER 31 H -0.42 0.13 0.07 -0.55 8.46 7.68 1za8A12 SER 31 HA -1.38 0.12 0.35 -0.75 4.49 2.82 1za8A12 SER 31 HB2 -0.21 -0.01 0.11 -0.04 3.95 3.80 1za8A12 SER 31 HB3 -0.21 -0.04 0.12 -0.04 3.93 3.76