============================================================================= 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 8.855 5.965 1.057 -99.200 -91.000 PHE 24 1.000 1.653 -1.005 -6.013 -99.200 -91.000 TRP 25 1.040 -3.967 -2.148 -0.769 -99.200 -91.000 TRP6 25 1.020 -6.167 -1.349 -0.251 -99.200 -91.000 HIS 26 0.900 1.865 2.265 3.484 -99.200 -91.000 PHE 30 1.000 -4.738 -7.922 2.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA1 MET 1 H -0.03 0.00 0.07 -0.55 8.47 7.97 1zfoA1 MET 1 HA -0.03 -0.02 0.15 -0.75 4.52 3.87 1zfoA1 MET 1 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 1zfoA1 MET 1 HB3 -0.02 -0.01 0.07 -0.04 2.03 2.03 1zfoA1 MET 1 HG2 -0.02 0.02 0.02 -0.04 2.63 2.61 1zfoA1 MET 1 HG3 -0.02 -0.01 0.02 -0.04 2.56 2.51 1zfoA1 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1zfoA1 ASN 2 H -0.05 0.03 0.07 -0.55 8.53 8.03 1zfoA1 ASN 2 HA -0.08 0.17 0.56 -0.75 4.76 4.65 1zfoA1 ASN 2 HB2 -0.11 -0.07 0.04 -0.04 2.88 2.69 1zfoA1 ASN 2 HB3 -0.18 0.05 -0.05 -0.04 2.79 2.58 1zfoA1 ASN 2 HD21 -0.07 -0.04 0.00 -0.04 7.03 6.88 1zfoA1 ASN 2 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.65 1zfoA1 PRO 3 HA -0.04 0.07 0.37 -0.51 4.44 4.33 1zfoA1 PRO 3 HB2 0.05 0.00 0.02 -0.04 2.28 2.31 1zfoA1 PRO 3 HB3 0.08 0.05 0.11 -0.04 2.02 2.22 1zfoA1 PRO 3 HG2 -0.26 0.06 0.19 -0.04 2.03 1.99 1zfoA1 PRO 3 HG3 -0.31 0.05 0.10 -0.04 2.03 1.84 1zfoA1 PRO 3 HD2 -0.16 0.05 0.21 -0.04 3.68 3.74 1zfoA1 PRO 3 HD3 -0.09 0.19 0.23 -0.04 3.65 3.94 1zfoA1 ASN 4 H -0.07 0.18 0.17 -0.55 8.53 8.26 1zfoA1 ASN 4 HA -0.08 0.06 0.36 -0.75 4.76 4.34 1zfoA1 ASN 4 HB2 -0.08 -0.02 -0.03 -0.04 2.88 2.71 1zfoA1 ASN 4 HB3 -0.06 0.10 -0.29 -0.04 2.79 2.50 1zfoA1 ASN 4 HD21 -0.03 0.52 0.10 -0.04 7.03 7.58 1zfoA1 ASN 4 HD22 -0.04 -0.11 0.00 -0.04 7.74 7.56 1zfoA1 CYS 5 H -0.07 0.71 0.01 -0.55 8.50 8.60 1zfoA1 CYS 5 HA -0.31 0.21 0.30 -0.75 4.58 4.03 1zfoA1 CYS 5 HB2 -0.12 0.23 0.06 -0.04 2.97 3.10 1zfoA1 CYS 5 HB3 0.05 -0.37 0.20 -0.04 2.97 2.81 1zfoA1 ALA 6 H -0.83 0.52 0.34 -0.55 8.40 7.89 1zfoA1 ALA 6 HA -0.42 0.13 0.43 -0.75 4.34 3.73 1zfoA1 ALA 6 HB3 -1.70 0.00 0.10 -0.04 1.41 -0.24 1zfoA1 ARG 7 H -0.16 -0.22 -0.56 -0.55 8.46 6.97 1zfoA1 ARG 7 HA 0.10 0.24 0.81 -0.75 4.34 4.74 1zfoA1 ARG 7 HB2 0.56 0.12 -0.02 -0.04 1.90 2.52 1zfoA1 ARG 7 HB3 0.37 -0.20 0.10 -0.04 1.80 2.03 1zfoA1 ARG 7 HG2 0.22 0.07 0.07 -0.04 1.67 1.99 1zfoA1 ARG 7 HG3 0.15 -0.06 -0.28 -0.04 1.67 1.43 1zfoA1 ARG 7 HD2 0.18 0.04 0.03 -0.04 3.22 3.43 1zfoA1 ARG 7 HD3 0.11 -0.02 -0.01 -0.04 3.22 3.26 1zfoA1 CYS 8 H 0.10 -0.11 0.03 -0.55 8.50 7.97 1zfoA1 CYS 8 HA 0.07 0.22 0.52 -0.75 4.58 4.63 1zfoA1 CYS 8 HB2 0.07 0.08 0.10 -0.04 2.97 3.17 1zfoA1 CYS 8 HB3 0.13 0.01 0.08 -0.04 2.97 3.15 1zfoA1 GLY 9 H 0.06 -0.13 0.14 -0.55 8.43 7.95 1zfoA1 GLY 9 HA2 -0.02 0.20 0.23 -0.51 4.01 3.91 1zfoA1 GLY 9 HA3 0.00 0.17 0.56 -0.51 4.01 4.24 1zfoA1 LYS 10 H 0.11 -0.09 0.12 -0.55 8.42 8.01 1zfoA1 LYS 10 HA 0.03 0.17 0.51 -0.75 4.32 4.28 1zfoA1 LYS 10 HB2 0.14 -0.01 0.02 -0.04 1.87 1.97 1zfoA1 LYS 10 HB3 0.06 0.05 0.08 -0.04 1.79 1.94 1zfoA1 LYS 10 HG2 0.02 0.07 -0.09 -0.04 1.46 1.42 1zfoA1 LYS 10 HG3 0.03 -0.09 -0.01 -0.04 1.46 1.34 1zfoA1 LYS 10 HD2 -0.07 -0.00 0.00 -0.04 1.69 1.58 1zfoA1 LYS 10 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 1zfoA1 LYS 10 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1zfoA1 LYS 10 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1zfoA1 ILE 11 H -0.02 0.11 0.13 -0.55 8.25 7.93 1zfoA1 ILE 11 HA -0.12 0.23 0.36 -0.75 4.18 3.89 1zfoA1 ILE 11 HB -0.18 0.03 -0.01 -0.04 1.89 1.69 1zfoA1 ILE 11 HG12 -0.76 -0.06 -0.61 -0.04 1.49 0.02 1zfoA1 ILE 11 HG13 -0.32 0.10 -0.21 -0.04 1.21 0.74 1zfoA1 ILE 11 HG23 -0.21 -0.01 0.02 -0.04 0.93 0.68 1zfoA1 ILE 11 HD13 -0.55 -0.01 -0.08 -0.04 0.88 0.19 1zfoA1 VAL 12 H -0.18 0.75 0.21 -0.55 8.24 8.47 1zfoA1 VAL 12 HA 0.03 0.01 0.75 -0.75 4.13 4.16 1zfoA1 VAL 12 HB -0.23 0.03 0.11 -0.04 2.12 2.00 1zfoA1 VAL 12 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.71 1zfoA1 VAL 12 HG23 -0.50 -0.04 -0.29 -0.04 0.95 0.07 1zfoA1 TYR 13 H 0.20 0.14 0.07 -0.55 8.29 8.15 1zfoA1 TYR 13 HA -0.04 0.16 0.53 -0.75 4.56 4.46 1zfoA1 TYR 13 HB2 0.04 -0.04 0.09 -0.04 3.06 3.11 1zfoA1 TYR 13 HB3 0.00 -0.01 0.05 -0.04 2.98 2.98 1zfoA1 TYR 13 HD2 0.02 0.02 0.03 -0.04 7.15 7.18 1zfoA1 TYR 13 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1zfoA1 PRO 14 HA -0.08 0.13 0.20 -0.51 4.44 4.18 1zfoA1 PRO 14 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 1zfoA1 PRO 14 HB3 -0.04 0.07 0.12 -0.04 2.02 2.12 1zfoA1 PRO 14 HG2 0.05 0.01 0.04 -0.04 2.03 2.10 1zfoA1 PRO 14 HG3 0.03 0.07 0.07 -0.04 2.03 2.17 1zfoA1 PRO 14 HD2 0.23 0.06 0.21 -0.04 3.68 4.14 1zfoA1 PRO 14 HD3 0.02 0.20 0.21 -0.04 3.65 4.04 1zfoA1 THR 15 H 0.09 0.02 -0.62 -0.55 8.28 7.23 1zfoA1 THR 15 HA 0.04 0.10 0.45 -0.75 4.39 4.23 1zfoA1 THR 15 HB 0.04 -0.02 0.03 -0.04 4.32 4.33 1zfoA1 THR 15 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.16 1zfoA1 GLU 16 H 0.08 0.56 -0.25 -0.55 8.60 8.44 1zfoA1 GLU 16 HA 0.10 0.17 0.60 -0.75 4.29 4.40 1zfoA1 GLU 16 HB2 0.14 0.04 -0.18 -0.04 2.09 2.04 1zfoA1 GLU 16 HB3 0.21 0.02 0.06 -0.04 1.99 2.25 1zfoA1 GLU 16 HG2 0.31 0.06 0.29 -0.04 2.34 2.97 1zfoA1 GLU 16 HG3 0.18 -0.03 0.15 -0.04 2.34 2.60 1zfoA1 LYS 17 H 0.05 0.27 -0.24 -0.55 8.42 7.95 1zfoA1 LYS 17 HA 0.08 0.07 0.48 -0.75 4.32 4.19 1zfoA1 LYS 17 HB2 0.08 0.01 0.12 -0.04 1.87 2.04 1zfoA1 LYS 17 HB3 0.19 0.04 0.02 -0.04 1.79 2.00 1zfoA1 LYS 17 HG2 -0.40 0.03 -0.09 -0.04 1.46 0.96 1zfoA1 LYS 17 HG3 -0.08 0.02 -0.02 -0.04 1.46 1.34 1zfoA1 LYS 17 HD2 -0.11 -0.04 0.05 -0.04 1.69 1.54 1zfoA1 LYS 17 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1zfoA1 LYS 17 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 1zfoA1 LYS 17 HE3 -0.19 0.02 -0.03 -0.04 2.99 2.74 1zfoA1 VAL 18 H 0.23 0.52 0.20 -0.55 8.24 8.63 1zfoA1 VAL 18 HA 0.19 0.04 0.35 -0.75 4.13 3.95 1zfoA1 VAL 18 HB 0.39 -0.16 -0.11 -0.04 2.12 2.20 1zfoA1 VAL 18 HG13 0.32 0.01 -0.28 -0.04 0.97 0.98 1zfoA1 VAL 18 HG23 0.20 0.07 -0.36 -0.04 0.95 0.82 1zfoA1 ASN 19 H 0.15 0.11 0.07 -0.55 8.53 8.32 1zfoA1 ASN 19 HA 0.14 0.21 0.71 -0.75 4.76 5.07 1zfoA1 ASN 19 HB2 0.07 -0.07 0.19 -0.04 2.88 3.03 1zfoA1 ASN 19 HB3 0.07 0.05 0.06 -0.04 2.79 2.94 1zfoA1 ASN 19 HD21 0.06 0.07 -0.04 -0.04 7.03 7.09 1zfoA1 ASN 19 HD22 0.11 -0.03 -0.06 -0.04 7.74 7.71 1zfoA1 CYS 20 H 0.20 0.40 0.01 -0.55 8.50 8.56 1zfoA1 CYS 20 HA 0.07 0.19 0.65 -0.75 4.58 4.73 1zfoA1 CYS 20 HB2 0.05 0.00 -0.02 -0.04 2.97 2.96 1zfoA1 CYS 20 HB3 -0.46 -0.10 0.15 -0.04 2.97 2.52 1zfoA1 LEU 21 H -0.06 0.14 0.07 -0.55 8.37 7.97 1zfoA1 LEU 21 HA 0.00 0.06 0.27 -0.75 4.35 3.93 1zfoA1 LEU 21 HB2 0.06 -0.11 0.14 -0.04 1.64 1.68 1zfoA1 LEU 21 HB3 0.02 0.06 0.00 -0.04 1.64 1.68 1zfoA1 LEU 21 HG -0.01 0.03 0.05 -0.04 1.64 1.67 1zfoA1 LEU 21 HD13 -0.11 0.01 0.08 -0.04 0.93 0.87 1zfoA1 LEU 21 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1zfoA1 ASP 22 H 0.07 -0.02 -0.01 -0.55 8.40 7.88 1zfoA1 ASP 22 HA -0.05 0.19 0.75 -0.75 4.63 4.76 1zfoA1 ASP 22 HB2 -0.04 0.02 0.07 -0.04 2.71 2.72 1zfoA1 ASP 22 HB3 -0.01 0.00 -0.29 -0.04 2.70 2.37 1zfoA1 LYS 23 H 0.06 0.10 0.02 -0.55 8.42 8.05 1zfoA1 LYS 23 HA -0.62 0.20 0.69 -0.75 4.32 3.83 1zfoA1 LYS 23 HB2 -0.28 -0.07 0.17 -0.04 1.87 1.65 1zfoA1 LYS 23 HB3 -0.17 0.11 -0.12 -0.04 1.79 1.58 1zfoA1 LYS 23 HG2 0.16 -0.16 -0.09 -0.04 1.46 1.33 1zfoA1 LYS 23 HG3 -0.34 0.06 -0.19 -0.04 1.46 0.95 1zfoA1 LYS 23 HD2 -0.19 0.02 -0.02 -0.04 1.69 1.46 1zfoA1 LYS 23 HD3 -0.28 0.05 0.00 -0.04 1.68 1.41 1zfoA1 LYS 23 HE2 -0.07 0.04 -0.03 -0.04 2.99 2.89 1zfoA1 LYS 23 HE3 -0.07 0.03 -0.09 -0.04 2.99 2.82 1zfoA1 PHE 24 H -0.33 0.15 0.14 -0.55 8.34 7.75 1zfoA1 PHE 24 HA 0.09 0.32 0.52 -0.75 4.62 4.79 1zfoA1 PHE 24 HB2 -0.19 -0.01 0.03 -0.04 3.15 2.94 1zfoA1 PHE 24 HB3 -0.13 0.06 0.02 -0.04 3.06 2.97 1zfoA1 PHE 24 HD2 -0.02 0.03 -0.05 -0.04 7.28 7.20 1zfoA1 PHE 24 HE2 0.01 0.03 -0.07 -0.04 7.38 7.31 1zfoA1 PHE 24 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 1zfoA1 TRP 25 H 0.31 0.31 0.26 -0.55 7.97 8.30 1zfoA1 TRP 25 HA -0.06 -0.05 0.70 -0.75 4.62 4.46 1zfoA1 TRP 25 HB2 0.08 0.05 -0.12 -0.04 3.23 3.20 1zfoA1 TRP 25 HB3 0.03 -0.02 -0.14 -0.04 3.23 3.06 1zfoA1 TRP 25 HD1 0.02 0.18 -0.14 -0.04 7.22 7.24 1zfoA1 TRP 25 HE1 -0.10 -0.03 -0.40 -0.04 10.20 9.63 1zfoA1 TRP 25 HE3 -0.05 0.07 -0.09 -0.04 7.59 7.48 1zfoA1 TRP 25 HZ2 -0.10 -0.08 -0.07 -0.04 7.44 7.15 1zfoA1 TRP 25 HZ3 -0.07 0.07 -0.17 -0.04 7.13 6.92 1zfoA1 TRP 25 HH2 -0.09 0.02 -0.04 -0.04 7.19 7.04 1zfoA1 HIS 26 H 0.37 0.19 0.14 -0.55 8.41 8.57 1zfoA1 HIS 26 HA 0.18 0.38 0.79 -0.75 4.63 5.22 1zfoA1 HIS 26 HB2 0.13 -0.09 0.04 -0.04 3.26 3.30 1zfoA1 HIS 26 HB3 0.11 -0.02 0.18 -0.04 3.20 3.43 1zfoA1 HIS 26 HD2 0.10 -0.01 0.11 -0.04 6.97 7.13 1zfoA1 HIS 26 HE1 0.02 0.02 -0.12 -0.04 7.75 7.63 1zfoA1 LYS 27 H 0.23 0.22 0.14 -0.55 8.42 8.45 1zfoA1 LYS 27 HA 0.14 0.12 0.31 -0.75 4.32 4.14 1zfoA1 LYS 27 HB2 0.10 0.07 0.15 -0.04 1.87 2.15 1zfoA1 LYS 27 HB3 0.10 -0.08 0.19 -0.04 1.79 1.96 1zfoA1 LYS 27 HG2 0.06 0.03 -0.16 -0.04 1.46 1.34 1zfoA1 LYS 27 HG3 0.05 0.04 0.00 -0.04 1.46 1.51 1zfoA1 LYS 27 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1zfoA1 LYS 27 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 1zfoA1 LYS 27 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1zfoA1 LYS 27 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1zfoA1 ALA 28 H 0.12 0.10 -0.01 -0.55 8.40 8.07 1zfoA1 ALA 28 HA 0.10 0.16 0.45 -0.75 4.34 4.29 1zfoA1 ALA 28 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1zfoA1 CYS 29 H 0.23 0.11 -0.63 -0.55 8.50 7.66 1zfoA1 CYS 29 HA 0.18 0.19 0.51 -0.75 4.58 4.70 1zfoA1 CYS 29 HB2 0.37 -0.32 0.13 -0.04 2.97 3.11 1zfoA1 CYS 29 HB3 0.33 -0.04 0.13 -0.04 2.97 3.35 1zfoA1 PHE 30 H 0.27 0.39 -0.20 -0.55 8.34 8.24 1zfoA1 PHE 30 HA -0.25 -0.04 0.08 -0.75 4.62 3.66 1zfoA1 PHE 30 HB2 -0.04 0.02 0.03 -0.04 3.15 3.12 1zfoA1 PHE 30 HB3 -0.06 0.07 0.01 -0.04 3.06 3.04 1zfoA1 PHE 30 HD2 -0.16 -0.02 -0.09 -0.04 7.28 6.97 1zfoA1 PHE 30 HE2 -0.16 0.06 0.02 -0.04 7.38 7.25 1zfoA1 PHE 30 HZ -0.16 -0.01 0.02 -0.04 7.32 7.13