============================================================================= 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 8.110 5.651 2.366 -99.200 -91.000 PHE 24 1.000 0.961 -1.631 -7.071 -99.200 -91.000 TRP 25 1.040 -3.678 -2.294 -0.587 -99.200 -91.000 TRP6 25 1.020 -5.515 -0.770 -0.469 -99.200 -91.000 HIS 26 0.900 2.222 2.545 3.657 -99.200 -91.000 PHE 30 1.000 -4.507 -7.965 2.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA18 MET 1 H -0.02 0.00 0.14 -0.55 8.47 8.04 1zfoA18 MET 1 HA -0.04 -0.07 0.20 -0.75 4.52 3.86 1zfoA18 MET 1 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.10 1zfoA18 MET 1 HB3 -0.03 -0.02 -0.00 -0.04 2.03 1.94 1zfoA18 MET 1 HG2 -0.04 0.01 0.02 -0.04 2.63 2.58 1zfoA18 MET 1 HG3 -0.03 -0.02 -0.04 -0.04 2.56 2.44 1zfoA18 MET 1 HE3 -0.03 0.02 -0.16 -0.04 2.10 1.89 1zfoA18 ASN 2 H -0.07 0.36 0.17 -0.55 8.53 8.44 1zfoA18 ASN 2 HA -0.08 0.10 0.33 -0.75 4.76 4.36 1zfoA18 ASN 2 HB2 -0.19 -0.13 -0.14 -0.04 2.88 2.38 1zfoA18 ASN 2 HB3 -0.18 0.19 0.00 -0.04 2.79 2.77 1zfoA18 ASN 2 HD21 -0.10 -0.08 -0.13 -0.04 7.03 6.68 1zfoA18 ASN 2 HD22 -0.04 -0.06 0.06 -0.04 7.74 7.66 1zfoA18 PRO 3 HA -0.04 0.11 0.40 -0.51 4.44 4.39 1zfoA18 PRO 3 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 1zfoA18 PRO 3 HB3 0.06 0.05 0.08 -0.04 2.02 2.16 1zfoA18 PRO 3 HG2 -0.05 0.01 -0.04 -0.04 2.03 1.91 1zfoA18 PRO 3 HG3 0.02 0.06 0.02 -0.04 2.03 2.10 1zfoA18 PRO 3 HD2 -0.12 0.26 0.22 -0.04 3.68 4.00 1zfoA18 PRO 3 HD3 -0.07 0.13 0.14 -0.04 3.65 3.81 1zfoA18 ASN 4 H -0.08 0.20 0.13 -0.55 8.53 8.22 1zfoA18 ASN 4 HA -0.06 0.10 0.47 -0.75 4.76 4.52 1zfoA18 ASN 4 HB2 -0.06 -0.01 0.06 -0.04 2.88 2.82 1zfoA18 ASN 4 HB3 -0.03 0.08 -0.18 -0.04 2.79 2.61 1zfoA18 ASN 4 HD21 -0.05 -0.07 0.04 -0.04 7.03 6.91 1zfoA18 ASN 4 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.68 1zfoA18 CYS 5 H -0.01 0.61 0.08 -0.55 8.50 8.62 1zfoA18 CYS 5 HA -0.12 0.21 0.55 -0.75 4.58 4.47 1zfoA18 CYS 5 HB2 -0.02 0.22 0.15 -0.04 2.97 3.29 1zfoA18 CYS 5 HB3 0.20 -0.27 0.32 -0.04 2.97 3.18 1zfoA18 ALA 6 H -0.27 0.29 0.25 -0.55 8.40 8.12 1zfoA18 ALA 6 HA 0.05 0.11 0.43 -0.75 4.34 4.17 1zfoA18 ALA 6 HB3 -0.09 0.03 0.16 -0.04 1.41 1.46 1zfoA18 ARG 7 H 0.28 -0.05 -0.92 -0.55 8.46 7.22 1zfoA18 ARG 7 HA 0.17 0.23 0.78 -0.75 4.34 4.77 1zfoA18 ARG 7 HB2 0.29 0.09 -0.07 -0.04 1.90 2.17 1zfoA18 ARG 7 HB3 0.33 -0.23 0.12 -0.04 1.80 1.98 1zfoA18 ARG 7 HG2 0.03 -0.08 0.03 -0.04 1.67 1.61 1zfoA18 ARG 7 HG3 0.04 -0.02 -0.07 -0.04 1.67 1.58 1zfoA18 ARG 7 HD2 -0.45 0.21 0.06 -0.04 3.22 3.00 1zfoA18 ARG 7 HD3 -0.16 -0.05 -0.00 -0.04 3.22 2.97 1zfoA18 CYS 8 H 0.24 -0.04 0.13 -0.55 8.50 8.28 1zfoA18 CYS 8 HA 0.09 0.23 0.68 -0.75 4.58 4.82 1zfoA18 CYS 8 HB2 0.09 0.07 0.08 -0.04 2.97 3.17 1zfoA18 CYS 8 HB3 0.15 0.01 0.07 -0.04 2.97 3.16 1zfoA18 GLY 9 H 0.14 0.12 0.11 -0.55 8.43 8.25 1zfoA18 GLY 9 HA2 0.06 0.07 0.28 -0.51 4.01 3.91 1zfoA18 GLY 9 HA3 0.06 0.18 0.72 -0.51 4.01 4.46 1zfoA18 LYS 10 H 0.17 -0.06 0.01 -0.55 8.42 7.98 1zfoA18 LYS 10 HA 0.09 0.22 0.73 -0.75 4.32 4.60 1zfoA18 LYS 10 HB2 0.22 -0.05 0.00 -0.04 1.87 2.00 1zfoA18 LYS 10 HB3 0.15 0.03 0.05 -0.04 1.79 1.99 1zfoA18 LYS 10 HG2 0.07 0.11 -0.37 -0.04 1.46 1.24 1zfoA18 LYS 10 HG3 0.09 -0.01 -0.28 -0.04 1.46 1.22 1zfoA18 LYS 10 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.60 1zfoA18 LYS 10 HD3 0.07 0.01 -0.03 -0.04 1.68 1.68 1zfoA18 LYS 10 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 1zfoA18 LYS 10 HE3 0.04 0.03 -0.05 -0.04 2.99 2.96 1zfoA18 ILE 11 H 0.05 0.13 0.15 -0.55 8.25 8.02 1zfoA18 ILE 11 HA -0.08 0.19 0.45 -0.75 4.18 3.98 1zfoA18 ILE 11 HB -0.08 -0.01 0.10 -0.04 1.89 1.86 1zfoA18 ILE 11 HG12 -0.28 0.00 -0.21 -0.04 1.49 0.96 1zfoA18 ILE 11 HG13 -0.13 0.18 -0.12 -0.04 1.21 1.11 1zfoA18 ILE 11 HG23 -0.43 -0.02 -0.09 -0.04 0.93 0.36 1zfoA18 ILE 11 HD13 -0.14 -0.05 -0.03 -0.04 0.88 0.62 1zfoA18 VAL 12 H -0.18 0.77 0.12 -0.55 8.24 8.39 1zfoA18 VAL 12 HA -0.38 0.02 0.54 -0.75 4.13 3.56 1zfoA18 VAL 12 HB -0.16 0.01 -0.08 -0.04 2.12 1.85 1zfoA18 VAL 12 HG13 -0.16 0.00 -0.45 -0.04 0.97 0.32 1zfoA18 VAL 12 HG23 -0.36 -0.00 -0.32 -0.04 0.95 0.23 1zfoA18 TYR 13 H 0.28 0.13 0.11 -0.55 8.29 8.26 1zfoA18 TYR 13 HA 0.01 0.16 0.46 -0.75 4.56 4.43 1zfoA18 TYR 13 HB2 0.08 -0.07 0.10 -0.04 3.06 3.13 1zfoA18 TYR 13 HB3 0.03 0.02 0.07 -0.04 2.98 3.06 1zfoA18 TYR 13 HD2 0.12 -0.01 0.05 -0.04 7.15 7.27 1zfoA18 TYR 13 HE2 0.07 0.01 -0.01 -0.04 6.85 6.88 1zfoA18 PRO 14 HA -0.06 0.14 0.03 -0.51 4.44 4.04 1zfoA18 PRO 14 HB2 -0.05 0.05 0.06 -0.04 2.28 2.31 1zfoA18 PRO 14 HB3 -0.08 0.07 0.13 -0.04 2.02 2.11 1zfoA18 PRO 14 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1zfoA18 PRO 14 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1zfoA18 PRO 14 HD2 0.12 0.06 0.21 -0.04 3.68 4.03 1zfoA18 PRO 14 HD3 -0.01 0.22 0.26 -0.04 3.65 4.09 1zfoA18 THR 15 H 0.07 0.08 -0.22 -0.55 8.28 7.66 1zfoA18 THR 15 HA 0.02 0.11 0.47 -0.75 4.39 4.23 1zfoA18 THR 15 HB 0.04 0.03 -0.05 -0.04 4.32 4.30 1zfoA18 THR 15 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 1zfoA18 GLU 16 H 0.09 0.48 -0.35 -0.55 8.60 8.28 1zfoA18 GLU 16 HA 0.09 0.18 0.65 -0.75 4.29 4.45 1zfoA18 GLU 16 HB2 0.17 -0.04 -0.03 -0.04 2.09 2.16 1zfoA18 GLU 16 HB3 0.25 0.02 0.07 -0.04 1.99 2.29 1zfoA18 GLU 16 HG2 0.23 -0.05 0.13 -0.04 2.34 2.60 1zfoA18 GLU 16 HG3 0.18 -0.21 0.26 -0.04 2.34 2.53 1zfoA18 LYS 17 H 0.02 0.27 -0.31 -0.55 8.42 7.85 1zfoA18 LYS 17 HA 0.05 0.12 0.46 -0.75 4.32 4.19 1zfoA18 LYS 17 HB2 -0.09 0.05 0.16 -0.04 1.87 1.95 1zfoA18 LYS 17 HB3 -0.16 -0.00 0.05 -0.04 1.79 1.63 1zfoA18 LYS 17 HG2 -0.09 -0.02 -0.15 -0.04 1.46 1.16 1zfoA18 LYS 17 HG3 -0.18 0.06 0.08 -0.04 1.46 1.38 1zfoA18 LYS 17 HD2 -0.69 -0.02 -0.03 -0.04 1.69 0.91 1zfoA18 LYS 17 HD3 -0.18 -0.04 -0.12 -0.04 1.68 1.30 1zfoA18 LYS 17 HE2 -0.26 -0.05 0.01 -0.04 2.99 2.65 1zfoA18 LYS 17 HE3 -0.17 0.03 -0.05 -0.04 2.99 2.75 1zfoA18 VAL 18 H 0.21 0.48 0.33 -0.55 8.24 8.71 1zfoA18 VAL 18 HA 0.14 0.07 0.55 -0.75 4.13 4.13 1zfoA18 VAL 18 HB 0.19 0.01 0.05 -0.04 2.12 2.32 1zfoA18 VAL 18 HG13 0.18 0.04 -0.24 -0.04 0.97 0.91 1zfoA18 VAL 18 HG23 0.57 -0.03 -0.27 -0.04 0.95 1.18 1zfoA18 ASN 19 H 0.17 0.10 0.16 -0.55 8.53 8.42 1zfoA18 ASN 19 HA 0.29 0.19 0.81 -0.75 4.76 5.30 1zfoA18 ASN 19 HB2 0.12 -0.01 0.10 -0.04 2.88 3.05 1zfoA18 ASN 19 HB3 0.15 -0.01 0.02 -0.04 2.79 2.91 1zfoA18 ASN 19 HD21 0.10 -0.01 -0.00 -0.04 7.03 7.07 1zfoA18 ASN 19 HD22 0.12 -0.01 0.01 -0.04 7.74 7.82 1zfoA18 CYS 20 H 0.25 0.23 0.14 -0.55 8.50 8.57 1zfoA18 CYS 20 HA 0.35 0.16 0.59 -0.75 4.58 4.92 1zfoA18 CYS 20 HB2 0.67 0.08 -0.39 -0.04 2.97 3.29 1zfoA18 CYS 20 HB3 0.47 0.00 -0.04 -0.04 2.97 3.36 1zfoA18 LEU 21 H 0.13 0.14 0.09 -0.55 8.37 8.18 1zfoA18 LEU 21 HA 0.06 0.09 0.45 -0.75 4.35 4.20 1zfoA18 LEU 21 HB2 0.05 -0.10 0.12 -0.04 1.64 1.67 1zfoA18 LEU 21 HB3 0.03 0.06 0.00 -0.04 1.64 1.69 1zfoA18 LEU 21 HG 0.03 0.03 0.05 -0.04 1.64 1.71 1zfoA18 LEU 21 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.94 1zfoA18 LEU 21 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1zfoA18 ASP 22 H 0.02 0.06 -0.15 -0.55 8.40 7.78 1zfoA18 ASP 22 HA -0.08 0.15 0.23 -0.75 4.63 4.18 1zfoA18 ASP 22 HB2 -0.03 0.13 0.01 -0.04 2.71 2.78 1zfoA18 ASP 22 HB3 -0.07 -0.04 0.10 -0.04 2.70 2.65 1zfoA18 LYS 23 H -0.12 0.30 -0.02 -0.55 8.42 8.02 1zfoA18 LYS 23 HA -0.63 0.16 0.61 -0.75 4.32 3.70 1zfoA18 LYS 23 HB2 0.11 -0.07 -0.10 -0.04 1.87 1.77 1zfoA18 LYS 23 HB3 -1.10 0.05 0.01 -0.04 1.79 0.71 1zfoA18 LYS 23 HG2 -0.04 -0.19 -0.44 -0.04 1.46 0.75 1zfoA18 LYS 23 HG3 0.15 0.04 -0.07 -0.04 1.46 1.53 1zfoA18 LYS 23 HD2 -0.38 -0.02 0.07 -0.04 1.69 1.32 1zfoA18 LYS 23 HD3 -0.28 0.21 0.17 -0.04 1.68 1.74 1zfoA18 LYS 23 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.93 1zfoA18 LYS 23 HE3 -0.11 0.01 0.03 -0.04 2.99 2.88 1zfoA18 PHE 24 H -0.77 0.20 0.12 -0.55 8.34 7.34 1zfoA18 PHE 24 HA -0.14 0.35 0.80 -0.75 4.62 4.89 1zfoA18 PHE 24 HB2 -0.26 -0.07 0.01 -0.04 3.15 2.79 1zfoA18 PHE 24 HB3 -0.14 0.05 -0.00 -0.04 3.06 2.93 1zfoA18 PHE 24 HD2 -0.09 0.08 -0.06 -0.04 7.28 7.18 1zfoA18 PHE 24 HE2 -0.04 0.01 -0.08 -0.04 7.38 7.22 1zfoA18 PHE 24 HZ -0.04 0.01 -0.08 -0.04 7.32 7.17 1zfoA18 TRP 25 H 0.27 0.38 0.15 -0.55 7.97 8.23 1zfoA18 TRP 25 HA -0.01 0.05 0.72 -0.75 4.62 4.63 1zfoA18 TRP 25 HB2 0.14 0.12 -0.27 -0.04 3.23 3.19 1zfoA18 TRP 25 HB3 0.08 -0.10 -0.14 -0.04 3.23 3.03 1zfoA18 TRP 25 HD1 0.14 0.11 -0.43 -0.04 7.22 7.00 1zfoA18 TRP 25 HE1 -0.06 -0.10 -0.25 -0.04 10.20 9.75 1zfoA18 TRP 25 HE3 0.02 -0.18 -0.08 -0.04 7.59 7.31 1zfoA18 TRP 25 HZ2 -0.11 -0.06 -0.07 -0.04 7.44 7.16 1zfoA18 TRP 25 HZ3 -0.02 0.02 -0.53 -0.04 7.13 6.56 1zfoA18 TRP 25 HH2 -0.06 0.04 -0.04 -0.04 7.19 7.08 1zfoA18 HIS 26 H 0.35 0.04 0.10 -0.55 8.41 8.36 1zfoA18 HIS 26 HA 0.17 0.37 0.81 -0.75 4.63 5.23 1zfoA18 HIS 26 HB2 0.15 -0.11 -0.03 -0.04 3.26 3.23 1zfoA18 HIS 26 HB3 0.13 -0.02 0.14 -0.04 3.20 3.40 1zfoA18 HIS 26 HD2 0.20 -0.01 0.06 -0.04 6.97 7.17 1zfoA18 HIS 26 HE1 0.10 0.02 -0.23 -0.04 7.75 7.60 1zfoA18 LYS 27 H 0.23 0.19 0.18 -0.55 8.42 8.46 1zfoA18 LYS 27 HA 0.12 0.13 0.38 -0.75 4.32 4.19 1zfoA18 LYS 27 HB2 0.10 -0.08 0.20 -0.04 1.87 2.05 1zfoA18 LYS 27 HB3 0.06 0.07 0.04 -0.04 1.79 1.92 1zfoA18 LYS 27 HG2 0.09 0.05 0.13 -0.04 1.46 1.70 1zfoA18 LYS 27 HG3 0.06 0.01 0.07 -0.04 1.46 1.57 1zfoA18 LYS 27 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1zfoA18 LYS 27 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 1zfoA18 LYS 27 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 1zfoA18 LYS 27 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1zfoA18 ALA 28 H 0.11 0.10 -0.04 -0.55 8.40 8.02 1zfoA18 ALA 28 HA 0.06 0.14 0.37 -0.75 4.34 4.15 1zfoA18 ALA 28 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 1zfoA18 CYS 29 H 0.21 0.22 -0.58 -0.55 8.50 7.80 1zfoA18 CYS 29 HA 0.07 0.17 0.48 -0.75 4.58 4.55 1zfoA18 CYS 29 HB2 0.40 -0.11 0.09 -0.04 2.97 3.31 1zfoA18 CYS 29 HB3 0.34 -0.05 0.13 -0.04 2.97 3.35 1zfoA18 PHE 30 H 0.16 0.29 -0.32 -0.55 8.34 7.91 1zfoA18 PHE 30 HA -0.72 0.02 0.15 -0.75 4.62 3.33 1zfoA18 PHE 30 HB2 -0.05 0.06 0.03 -0.04 3.15 3.14 1zfoA18 PHE 30 HB3 -0.10 0.05 0.02 -0.04 3.06 2.98 1zfoA18 PHE 30 HD2 -0.06 0.01 -0.04 -0.04 7.28 7.15 1zfoA18 PHE 30 HE2 -0.02 0.07 0.07 -0.04 7.38 7.46 1zfoA18 PHE 30 HZ -0.03 -0.03 0.01 -0.04 7.32 7.23