============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 13 0.840 7.861 5.156 1.635 -99.200 -91.000 PHE 24 1.000 0.658 -0.618 -6.852 -99.200 -91.000 TRP 25 1.040 -4.124 -2.423 -0.580 -99.200 -91.000 TRP6 25 1.020 -5.890 -0.828 -0.343 -99.200 -91.000 HIS 26 0.900 1.966 2.406 3.408 -99.200 -91.000 PHE 30 1.000 -5.095 -7.221 1.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA3 MET 1 H -0.08 0.00 -0.05 -0.55 8.47 7.79 1zfoA3 MET 1 HA -0.09 -0.07 0.21 -0.75 4.52 3.82 1zfoA3 MET 1 HB2 -0.06 -0.03 0.06 -0.04 2.15 2.08 1zfoA3 MET 1 HB3 -0.08 -0.03 0.12 -0.04 2.03 2.00 1zfoA3 MET 1 HG2 -0.10 0.11 -0.14 -0.04 2.63 2.46 1zfoA3 MET 1 HG3 -0.07 -0.02 -0.00 -0.04 2.56 2.42 1zfoA3 MET 1 HE3 -0.04 -0.01 0.00 -0.04 2.10 2.01 1zfoA3 ASN 2 H -0.16 0.08 0.11 -0.55 8.53 8.02 1zfoA3 ASN 2 HA -0.21 0.10 0.61 -0.75 4.76 4.50 1zfoA3 ASN 2 HB2 -0.26 -0.07 0.18 -0.04 2.88 2.69 1zfoA3 ASN 2 HB3 -0.26 0.07 0.12 -0.04 2.79 2.68 1zfoA3 ASN 2 HD21 -0.24 0.01 0.08 -0.04 7.03 6.84 1zfoA3 ASN 2 HD22 -0.10 -0.08 0.02 -0.04 7.74 7.53 1zfoA3 PRO 3 HA -0.28 0.14 0.50 -0.51 4.44 4.29 1zfoA3 PRO 3 HB2 -0.50 0.01 0.08 -0.04 2.28 1.83 1zfoA3 PRO 3 HB3 -0.73 0.07 0.11 -0.04 2.02 1.43 1zfoA3 PRO 3 HG2 -0.60 -0.03 -0.05 -0.04 2.03 1.31 1zfoA3 PRO 3 HG3 -1.82 0.07 0.03 -0.04 2.03 0.27 1zfoA3 PRO 3 HD2 -0.35 0.07 0.13 -0.04 3.68 3.49 1zfoA3 PRO 3 HD3 -0.47 0.17 0.17 -0.04 3.65 3.48 1zfoA3 ASN 4 H -0.21 0.19 0.13 -0.55 8.53 8.09 1zfoA3 ASN 4 HA -0.13 0.15 0.83 -0.75 4.76 4.86 1zfoA3 ASN 4 HB2 -0.11 -0.03 -0.01 -0.04 2.88 2.69 1zfoA3 ASN 4 HB3 -0.07 0.06 -0.24 -0.04 2.79 2.50 1zfoA3 ASN 4 HD21 -0.06 0.02 -0.11 -0.04 7.03 6.84 1zfoA3 ASN 4 HD22 -0.06 -0.00 -0.11 -0.04 7.74 7.53 1zfoA3 CYS 5 H -0.10 0.74 0.17 -0.55 8.50 8.76 1zfoA3 CYS 5 HA -0.23 0.22 0.65 -0.75 4.58 4.46 1zfoA3 CYS 5 HB2 -0.40 0.12 0.03 -0.04 2.97 2.68 1zfoA3 CYS 5 HB3 0.12 -0.06 0.29 -0.04 2.97 3.27 1zfoA3 ALA 6 H -0.41 0.36 0.26 -0.55 8.40 8.06 1zfoA3 ALA 6 HA 0.03 0.12 0.44 -0.75 4.34 4.17 1zfoA3 ALA 6 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 1zfoA3 ARG 7 H 0.31 -0.16 -0.74 -0.55 8.46 7.32 1zfoA3 ARG 7 HA 0.24 0.25 0.89 -0.75 4.34 4.97 1zfoA3 ARG 7 HB2 0.51 -0.01 0.08 -0.04 1.90 2.43 1zfoA3 ARG 7 HB3 0.28 -0.12 0.15 -0.04 1.80 2.06 1zfoA3 ARG 7 HG2 0.12 -0.01 0.08 -0.04 1.67 1.81 1zfoA3 ARG 7 HG3 0.09 0.23 0.12 -0.04 1.67 2.07 1zfoA3 ARG 7 HD2 0.11 0.01 -0.06 -0.04 3.22 3.24 1zfoA3 ARG 7 HD3 0.06 -0.00 0.00 -0.04 3.22 3.24 1zfoA3 CYS 8 H 0.23 -0.04 0.08 -0.55 8.50 8.23 1zfoA3 CYS 8 HA 0.11 0.17 0.21 -0.75 4.58 4.31 1zfoA3 CYS 8 HB2 0.11 0.07 0.05 -0.04 2.97 3.15 1zfoA3 CYS 8 HB3 0.17 0.01 0.06 -0.04 2.97 3.17 1zfoA3 GLY 9 H 0.12 0.21 -0.00 -0.55 8.43 8.21 1zfoA3 GLY 9 HA2 0.05 0.06 0.23 -0.51 4.01 3.84 1zfoA3 GLY 9 HA3 0.06 0.15 0.71 -0.51 4.01 4.42 1zfoA3 LYS 10 H 0.16 -0.05 0.04 -0.55 8.42 8.01 1zfoA3 LYS 10 HA 0.09 0.21 0.84 -0.75 4.32 4.70 1zfoA3 LYS 10 HB2 0.30 -0.02 0.03 -0.04 1.87 2.13 1zfoA3 LYS 10 HB3 0.17 0.01 0.11 -0.04 1.79 2.05 1zfoA3 LYS 10 HG2 0.08 0.15 -0.33 -0.04 1.46 1.33 1zfoA3 LYS 10 HG3 0.11 -0.07 -0.25 -0.04 1.46 1.20 1zfoA3 LYS 10 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1zfoA3 LYS 10 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 1zfoA3 LYS 10 HE2 0.04 0.01 -0.07 -0.04 2.99 2.92 1zfoA3 LYS 10 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1zfoA3 ILE 11 H 0.07 0.11 0.12 -0.55 8.25 8.00 1zfoA3 ILE 11 HA -0.09 0.16 0.61 -0.75 4.18 4.11 1zfoA3 ILE 11 HB -0.08 -0.03 0.12 -0.04 1.89 1.86 1zfoA3 ILE 11 HG12 -0.30 0.14 0.08 -0.04 1.49 1.37 1zfoA3 ILE 11 HG13 -0.17 0.16 -0.00 -0.04 1.21 1.16 1zfoA3 ILE 11 HG23 -0.30 -0.00 -0.10 -0.04 0.93 0.49 1zfoA3 ILE 11 HD13 -0.19 -0.08 0.06 -0.04 0.88 0.63 1zfoA3 VAL 12 H -0.20 0.59 0.18 -0.55 8.24 8.25 1zfoA3 VAL 12 HA 0.04 0.13 0.55 -0.75 4.13 4.09 1zfoA3 VAL 12 HB -0.21 0.01 -0.10 -0.04 2.12 1.78 1zfoA3 VAL 12 HG13 -0.00 0.06 -0.00 -0.04 0.97 0.98 1zfoA3 VAL 12 HG23 -0.31 -0.04 -0.47 -0.04 0.95 0.09 1zfoA3 TYR 13 H 0.23 0.38 0.03 -0.55 8.29 8.37 1zfoA3 TYR 13 HA 0.02 0.22 0.78 -0.75 4.56 4.82 1zfoA3 TYR 13 HB2 0.11 -0.03 -0.06 -0.04 3.06 3.04 1zfoA3 TYR 13 HB3 0.05 -0.06 -0.04 -0.04 2.98 2.89 1zfoA3 TYR 13 HD2 0.13 -0.01 -0.10 -0.04 7.15 7.13 1zfoA3 TYR 13 HE2 0.05 0.02 -0.07 -0.04 6.85 6.80 1zfoA3 PRO 14 HA 0.08 0.11 0.26 -0.51 4.44 4.37 1zfoA3 PRO 14 HB2 0.06 0.06 0.00 -0.04 2.28 2.36 1zfoA3 PRO 14 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 1zfoA3 PRO 14 HG2 0.10 -0.01 0.10 -0.04 2.03 2.18 1zfoA3 PRO 14 HG3 0.07 0.09 0.08 -0.04 2.03 2.22 1zfoA3 PRO 14 HD2 0.24 0.12 0.21 -0.04 3.68 4.21 1zfoA3 PRO 14 HD3 0.06 0.18 0.16 -0.04 3.65 4.02 1zfoA3 THR 15 H 0.11 0.13 -0.12 -0.55 8.28 7.85 1zfoA3 THR 15 HA 0.06 0.18 0.63 -0.75 4.39 4.51 1zfoA3 THR 15 HB 0.03 0.02 -0.00 -0.04 4.32 4.32 1zfoA3 THR 15 HG23 0.03 0.01 0.09 -0.04 1.22 1.31 1zfoA3 GLU 16 H 0.16 0.36 -0.59 -0.55 8.60 7.98 1zfoA3 GLU 16 HA 0.14 0.15 0.71 -0.75 4.29 4.54 1zfoA3 GLU 16 HB2 0.08 0.07 -0.15 -0.04 2.09 2.06 1zfoA3 GLU 16 HB3 0.26 -0.02 0.10 -0.04 1.99 2.29 1zfoA3 GLU 16 HG2 0.12 0.05 0.10 -0.04 2.34 2.57 1zfoA3 GLU 16 HG3 0.37 -0.16 0.26 -0.04 2.34 2.78 1zfoA3 LYS 17 H 0.13 0.16 -0.08 -0.55 8.42 8.07 1zfoA3 LYS 17 HA 0.13 0.15 0.86 -0.75 4.32 4.70 1zfoA3 LYS 17 HB2 0.14 -0.04 0.05 -0.04 1.87 1.97 1zfoA3 LYS 17 HB3 0.12 0.05 0.05 -0.04 1.79 1.97 1zfoA3 LYS 17 HG2 0.09 0.01 0.04 -0.04 1.46 1.57 1zfoA3 LYS 17 HG3 0.08 -0.06 -0.23 -0.04 1.46 1.21 1zfoA3 LYS 17 HD2 0.08 -0.05 -0.03 -0.04 1.69 1.64 1zfoA3 LYS 17 HD3 0.08 0.02 0.08 -0.04 1.68 1.82 1zfoA3 LYS 17 HE2 0.05 -0.05 0.03 -0.04 2.99 2.98 1zfoA3 LYS 17 HE3 0.06 0.12 0.09 -0.04 2.99 3.23 1zfoA3 VAL 18 H 0.10 0.30 0.24 -0.55 8.24 8.33 1zfoA3 VAL 18 HA 0.07 0.10 0.30 -0.75 4.13 3.84 1zfoA3 VAL 18 HB 0.27 -0.17 -0.11 -0.04 2.12 2.07 1zfoA3 VAL 18 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1zfoA3 VAL 18 HG23 0.23 0.03 -0.56 -0.04 0.95 0.62 1zfoA3 ASN 19 H -0.03 0.25 0.02 -0.55 8.53 8.23 1zfoA3 ASN 19 HA -0.25 0.29 0.65 -0.75 4.76 4.70 1zfoA3 ASN 19 HB2 -0.23 0.03 0.07 -0.04 2.88 2.71 1zfoA3 ASN 19 HB3 -0.09 -0.03 0.18 -0.04 2.79 2.81 1zfoA3 ASN 19 HD21 -0.08 -0.03 -0.20 -0.04 7.03 6.67 1zfoA3 ASN 19 HD22 -0.09 -0.03 -0.11 -0.04 7.74 7.47 1zfoA3 CYS 20 H -0.13 0.24 0.01 -0.55 8.50 8.07 1zfoA3 CYS 20 HA -0.09 0.19 0.78 -0.75 4.58 4.70 1zfoA3 CYS 20 HB2 -0.40 0.03 0.15 -0.04 2.97 2.71 1zfoA3 CYS 20 HB3 -0.36 0.01 -0.13 -0.04 2.97 2.44 1zfoA3 LEU 21 H -0.11 0.48 0.17 -0.55 8.37 8.37 1zfoA3 LEU 21 HA -0.03 0.11 0.42 -0.75 4.35 4.10 1zfoA3 LEU 21 HB2 0.06 0.02 -0.45 -0.04 1.64 1.23 1zfoA3 LEU 21 HB3 0.07 -0.08 -0.05 -0.04 1.64 1.54 1zfoA3 LEU 21 HG 0.02 0.16 0.21 -0.04 1.64 1.99 1zfoA3 LEU 21 HD13 0.11 0.01 -0.01 -0.04 0.93 0.99 1zfoA3 LEU 21 HD23 0.02 -0.00 0.09 -0.04 0.89 0.96 1zfoA3 ASP 22 H -0.03 0.19 0.11 -0.55 8.40 8.12 1zfoA3 ASP 22 HA -0.15 0.15 0.52 -0.75 4.63 4.39 1zfoA3 ASP 22 HB2 -0.05 0.04 0.18 -0.04 2.71 2.84 1zfoA3 ASP 22 HB3 -0.04 -0.01 0.12 -0.04 2.70 2.73 1zfoA3 LYS 23 H -0.17 0.09 -0.82 -0.55 8.42 6.97 1zfoA3 LYS 23 HA -0.18 0.18 0.76 -0.75 4.32 4.33 1zfoA3 LYS 23 HB2 0.04 -0.03 -0.13 -0.04 1.87 1.70 1zfoA3 LYS 23 HB3 -0.50 0.04 0.06 -0.04 1.79 1.35 1zfoA3 LYS 23 HG2 0.04 -0.16 -0.17 -0.04 1.46 1.13 1zfoA3 LYS 23 HG3 0.15 0.05 -0.06 -0.04 1.46 1.56 1zfoA3 LYS 23 HD2 -0.07 0.03 0.00 -0.04 1.69 1.60 1zfoA3 LYS 23 HD3 -0.05 0.17 -0.26 -0.04 1.68 1.50 1zfoA3 LYS 23 HE2 0.00 0.04 -0.03 -0.04 2.99 2.95 1zfoA3 LYS 23 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.82 1zfoA3 PHE 24 H -0.42 0.20 0.18 -0.55 8.34 7.74 1zfoA3 PHE 24 HA -0.35 0.41 0.96 -0.75 4.62 4.89 1zfoA3 PHE 24 HB2 -0.36 -0.04 0.02 -0.04 3.15 2.73 1zfoA3 PHE 24 HB3 -0.26 0.01 -0.01 -0.04 3.06 2.76 1zfoA3 PHE 24 HD2 -0.17 -0.04 0.00 -0.04 7.28 7.03 1zfoA3 PHE 24 HE2 -0.09 0.02 -0.03 -0.04 7.38 7.24 1zfoA3 PHE 24 HZ -0.07 0.00 -0.03 -0.04 7.32 7.18 1zfoA3 TRP 25 H -0.03 0.33 0.21 -0.55 7.97 7.94 1zfoA3 TRP 25 HA -0.05 0.04 0.66 -0.75 4.62 4.52 1zfoA3 TRP 25 HB2 0.02 0.07 -0.21 -0.04 3.23 3.06 1zfoA3 TRP 25 HB3 0.08 -0.04 -0.15 -0.04 3.23 3.08 1zfoA3 TRP 25 HD1 -0.33 -0.03 -0.31 -0.04 7.22 6.51 1zfoA3 TRP 25 HE1 -0.30 -0.04 -0.30 -0.04 10.20 9.52 1zfoA3 TRP 25 HE3 0.06 -0.09 -0.07 -0.04 7.59 7.45 1zfoA3 TRP 25 HZ2 -0.03 -0.02 -0.10 -0.04 7.44 7.24 1zfoA3 TRP 25 HZ3 0.05 0.06 -0.37 -0.04 7.13 6.82 1zfoA3 TRP 25 HH2 0.02 0.05 -0.06 -0.04 7.19 7.16 1zfoA3 HIS 26 H 0.30 0.07 0.08 -0.55 8.41 8.30 1zfoA3 HIS 26 HA 0.18 0.48 0.71 -0.75 4.63 5.25 1zfoA3 HIS 26 HB2 0.17 -0.10 -0.02 -0.04 3.26 3.28 1zfoA3 HIS 26 HB3 0.13 -0.03 0.07 -0.04 3.20 3.32 1zfoA3 HIS 26 HD2 0.19 0.16 0.18 -0.04 6.97 7.46 1zfoA3 HIS 26 HE1 0.12 -0.03 -0.12 -0.04 7.75 7.67 1zfoA3 LYS 27 H 0.23 0.21 0.03 -0.55 8.42 8.33 1zfoA3 LYS 27 HA 0.18 0.12 0.32 -0.75 4.32 4.19 1zfoA3 LYS 27 HB2 0.12 0.11 0.16 -0.04 1.87 2.22 1zfoA3 LYS 27 HB3 0.11 -0.09 0.17 -0.04 1.79 1.94 1zfoA3 LYS 27 HG2 0.09 0.02 0.02 -0.04 1.46 1.55 1zfoA3 LYS 27 HG3 0.07 0.03 0.03 -0.04 1.46 1.55 1zfoA3 LYS 27 HD2 0.06 -0.05 -0.11 -0.04 1.69 1.55 1zfoA3 LYS 27 HD3 0.07 0.03 -0.44 -0.04 1.68 1.29 1zfoA3 LYS 27 HE2 0.03 0.02 -0.06 -0.04 2.99 2.93 1zfoA3 LYS 27 HE3 0.04 0.01 -0.03 -0.04 2.99 2.96 1zfoA3 ALA 28 H 0.13 0.08 -0.08 -0.55 8.40 7.99 1zfoA3 ALA 28 HA 0.06 0.13 0.26 -0.75 4.34 4.04 1zfoA3 ALA 28 HB3 0.05 0.01 0.05 -0.04 1.41 1.47 1zfoA3 CYS 29 H 0.24 0.21 -0.87 -0.55 8.50 7.53 1zfoA3 CYS 29 HA 0.14 0.19 0.69 -0.75 4.58 4.85 1zfoA3 CYS 29 HB2 0.39 -0.20 0.09 -0.04 2.97 3.21 1zfoA3 CYS 29 HB3 0.34 -0.09 0.12 -0.04 2.97 3.31 1zfoA3 PHE 30 H 0.25 0.40 -0.09 -0.55 8.34 8.35 1zfoA3 PHE 30 HA -0.58 0.10 0.51 -0.75 4.62 3.89 1zfoA3 PHE 30 HB2 -0.05 -0.07 -0.04 -0.04 3.15 2.95 1zfoA3 PHE 30 HB3 -0.05 0.12 0.05 -0.04 3.06 3.14 1zfoA3 PHE 30 HD2 -0.39 0.02 -0.01 -0.04 7.28 6.86 1zfoA3 PHE 30 HE2 -0.17 0.00 -0.01 -0.04 7.38 7.17 1zfoA3 PHE 30 HZ -0.09 0.04 0.02 -0.04 7.32 7.25