============================================================================= 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 9.070 5.759 0.875 -99.200 -91.000 PHE 24 1.000 0.765 -0.749 -6.904 -99.200 -91.000 TRP 25 1.040 -4.092 -2.479 -0.346 -99.200 -91.000 TRP6 25 1.020 -6.115 -1.824 0.763 -99.200 -91.000 HIS 26 0.900 1.839 2.230 3.210 -99.200 -91.000 PHE 30 1.000 -3.666 -7.523 2.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA17 MET 1 H -0.07 0.00 0.06 -0.55 8.47 7.92 1zfoA17 MET 1 HA -0.08 -0.04 0.17 -0.75 4.52 3.82 1zfoA17 MET 1 HB2 -0.07 -0.00 0.04 -0.04 2.15 2.08 1zfoA17 MET 1 HB3 -0.05 -0.02 0.05 -0.04 2.03 1.97 1zfoA17 MET 1 HG2 -0.07 0.00 0.10 -0.04 2.63 2.62 1zfoA17 MET 1 HG3 -0.05 -0.01 0.05 -0.04 2.56 2.51 1zfoA17 MET 1 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.04 1zfoA17 ASN 2 H -0.12 0.13 0.13 -0.55 8.53 8.12 1zfoA17 ASN 2 HA -0.21 0.20 0.83 -0.75 4.76 4.82 1zfoA17 ASN 2 HB2 -0.23 -0.14 0.01 -0.04 2.88 2.48 1zfoA17 ASN 2 HB3 -0.22 0.16 0.09 -0.04 2.79 2.78 1zfoA17 ASN 2 HD21 -0.31 -0.09 -0.10 -0.04 7.03 6.48 1zfoA17 ASN 2 HD22 -0.20 -0.06 -0.03 -0.04 7.74 7.40 1zfoA17 PRO 3 HA -0.12 0.12 0.54 -0.51 4.44 4.46 1zfoA17 PRO 3 HB2 -0.04 0.04 0.07 -0.04 2.28 2.31 1zfoA17 PRO 3 HB3 -0.24 0.06 0.11 -0.04 2.02 1.90 1zfoA17 PRO 3 HG2 -0.51 -0.01 0.00 -0.04 2.03 1.47 1zfoA17 PRO 3 HG3 -1.81 0.07 0.05 -0.04 2.03 0.29 1zfoA17 PRO 3 HD2 -0.38 0.18 0.25 -0.04 3.68 3.69 1zfoA17 PRO 3 HD3 -0.45 0.17 0.17 -0.04 3.65 3.49 1zfoA17 ASN 4 H -0.05 0.20 0.17 -0.55 8.53 8.29 1zfoA17 ASN 4 HA -0.03 0.09 0.82 -0.75 4.76 4.89 1zfoA17 ASN 4 HB2 -0.04 0.00 -0.01 -0.04 2.88 2.79 1zfoA17 ASN 4 HB3 -0.03 0.05 -0.20 -0.04 2.79 2.57 1zfoA17 ASN 4 HD21 -0.04 -0.03 -0.11 -0.04 7.03 6.81 1zfoA17 ASN 4 HD22 -0.03 0.01 -0.11 -0.04 7.74 7.57 1zfoA17 CYS 5 H -0.01 0.59 0.17 -0.55 8.50 8.70 1zfoA17 CYS 5 HA -0.22 0.24 0.46 -0.75 4.58 4.30 1zfoA17 CYS 5 HB2 0.05 0.25 0.14 -0.04 2.97 3.37 1zfoA17 CYS 5 HB3 0.09 -0.31 0.29 -0.04 2.97 2.99 1zfoA17 ALA 6 H -0.73 0.17 0.23 -0.55 8.40 7.52 1zfoA17 ALA 6 HA -0.40 0.17 0.49 -0.75 4.34 3.85 1zfoA17 ALA 6 HB3 -1.76 0.00 0.07 -0.04 1.41 -0.32 1zfoA17 ARG 7 H -0.11 -0.23 -0.39 -0.55 8.46 7.18 1zfoA17 ARG 7 HA 0.06 0.29 0.86 -0.75 4.34 4.79 1zfoA17 ARG 7 HB2 0.50 -0.01 -0.11 -0.04 1.90 2.23 1zfoA17 ARG 7 HB3 0.27 -0.16 0.08 -0.04 1.80 1.96 1zfoA17 ARG 7 HG2 0.19 0.03 0.08 -0.04 1.67 1.93 1zfoA17 ARG 7 HG3 0.32 0.19 0.08 -0.04 1.67 2.22 1zfoA17 ARG 7 HD2 0.18 -0.04 0.03 -0.04 3.22 3.34 1zfoA17 ARG 7 HD3 0.12 -0.02 -0.20 -0.04 3.22 3.08 1zfoA17 CYS 8 H 0.11 -0.14 0.10 -0.55 8.50 8.02 1zfoA17 CYS 8 HA 0.06 0.26 0.67 -0.75 4.58 4.82 1zfoA17 CYS 8 HB2 0.06 0.09 0.04 -0.04 2.97 3.12 1zfoA17 CYS 8 HB3 0.12 0.02 0.05 -0.04 2.97 3.12 1zfoA17 GLY 9 H 0.05 -0.15 0.09 -0.55 8.43 7.88 1zfoA17 GLY 9 HA2 0.00 0.14 0.25 -0.51 4.01 3.89 1zfoA17 GLY 9 HA3 0.01 0.17 0.62 -0.51 4.01 4.31 1zfoA17 LYS 10 H 0.12 -0.11 -0.00 -0.55 8.42 7.88 1zfoA17 LYS 10 HA 0.07 0.20 0.80 -0.75 4.32 4.63 1zfoA17 LYS 10 HB2 0.13 -0.06 0.04 -0.04 1.87 1.94 1zfoA17 LYS 10 HB3 0.09 0.05 0.10 -0.04 1.79 1.99 1zfoA17 LYS 10 HG2 0.04 0.10 -0.10 -0.04 1.46 1.46 1zfoA17 LYS 10 HG3 0.03 -0.07 -0.06 -0.04 1.46 1.32 1zfoA17 LYS 10 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.57 1zfoA17 LYS 10 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 1zfoA17 LYS 10 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1zfoA17 LYS 10 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1zfoA17 ILE 11 H 0.10 0.12 0.09 -0.55 8.25 8.01 1zfoA17 ILE 11 HA 0.02 0.14 0.51 -0.75 4.18 4.09 1zfoA17 ILE 11 HB 0.02 -0.00 0.07 -0.04 1.89 1.93 1zfoA17 ILE 11 HG12 -0.15 0.04 -0.11 -0.04 1.49 1.23 1zfoA17 ILE 11 HG13 -0.07 0.15 -0.17 -0.04 1.21 1.07 1zfoA17 ILE 11 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 1zfoA17 ILE 11 HD13 -0.11 -0.03 -0.00 -0.04 0.88 0.69 1zfoA17 VAL 12 H -0.05 0.71 0.19 -0.55 8.24 8.54 1zfoA17 VAL 12 HA 0.22 0.01 0.67 -0.75 4.13 4.28 1zfoA17 VAL 12 HB -0.11 0.04 0.01 -0.04 2.12 2.02 1zfoA17 VAL 12 HG13 -0.04 0.01 -0.22 -0.04 0.97 0.67 1zfoA17 VAL 12 HG23 -0.26 -0.01 -0.35 -0.04 0.95 0.29 1zfoA17 TYR 13 H 0.41 0.08 0.07 -0.55 8.29 8.30 1zfoA17 TYR 13 HA 0.02 0.17 0.51 -0.75 4.56 4.50 1zfoA17 TYR 13 HB2 0.08 -0.03 0.08 -0.04 3.06 3.16 1zfoA17 TYR 13 HB3 0.04 -0.04 0.06 -0.04 2.98 3.00 1zfoA17 TYR 13 HD2 0.05 0.02 -0.04 -0.04 7.15 7.13 1zfoA17 TYR 13 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1zfoA17 PRO 14 HA 0.02 0.16 0.28 -0.51 4.44 4.39 1zfoA17 PRO 14 HB2 0.04 0.06 0.03 -0.04 2.28 2.37 1zfoA17 PRO 14 HB3 0.01 0.09 0.12 -0.04 2.02 2.19 1zfoA17 PRO 14 HG2 0.10 -0.10 0.16 -0.04 2.03 2.15 1zfoA17 PRO 14 HG3 0.06 0.10 0.10 -0.04 2.03 2.25 1zfoA17 PRO 14 HD2 0.29 0.07 0.21 -0.04 3.68 4.21 1zfoA17 PRO 14 HD3 -0.02 0.21 0.19 -0.04 3.65 3.99 1zfoA17 THR 15 H 0.10 0.14 -0.01 -0.55 8.28 7.96 1zfoA17 THR 15 HA 0.05 0.12 0.17 -0.75 4.39 3.98 1zfoA17 THR 15 HB 0.06 0.00 -0.01 -0.04 4.32 4.33 1zfoA17 THR 15 HG23 0.03 0.02 0.06 -0.04 1.22 1.29 1zfoA17 GLU 16 H 0.12 0.10 -0.74 -0.55 8.60 7.55 1zfoA17 GLU 16 HA 0.09 0.16 0.69 -0.75 4.29 4.48 1zfoA17 GLU 16 HB2 0.12 0.01 -0.10 -0.04 2.09 2.09 1zfoA17 GLU 16 HB3 0.23 0.01 -0.02 -0.04 1.99 2.17 1zfoA17 GLU 16 HG2 0.37 0.06 0.15 -0.04 2.34 2.88 1zfoA17 GLU 16 HG3 0.17 -0.03 0.22 -0.04 2.34 2.67 1zfoA17 LYS 17 H 0.09 0.41 -0.08 -0.55 8.42 8.28 1zfoA17 LYS 17 HA 0.11 0.09 0.42 -0.75 4.32 4.18 1zfoA17 LYS 17 HB2 0.26 -0.06 -0.03 -0.04 1.87 2.00 1zfoA17 LYS 17 HB3 0.08 0.06 0.04 -0.04 1.79 1.93 1zfoA17 LYS 17 HG2 0.06 0.04 0.15 -0.04 1.46 1.66 1zfoA17 LYS 17 HG3 0.08 0.01 0.15 -0.04 1.46 1.65 1zfoA17 LYS 17 HD2 0.08 -0.01 0.04 -0.04 1.69 1.76 1zfoA17 LYS 17 HD3 0.16 -0.06 0.00 -0.04 1.68 1.74 1zfoA17 LYS 17 HE2 0.21 -0.01 -0.02 -0.04 2.99 3.13 1zfoA17 LYS 17 HE3 0.05 -0.00 0.02 -0.04 2.99 3.01 1zfoA17 VAL 18 H 0.11 0.55 0.35 -0.55 8.24 8.70 1zfoA17 VAL 18 HA -0.08 0.12 0.68 -0.75 4.13 4.10 1zfoA17 VAL 18 HB 0.03 -0.20 0.10 -0.04 2.12 2.01 1zfoA17 VAL 18 HG13 -0.83 0.02 -0.05 -0.04 0.97 0.06 1zfoA17 VAL 18 HG23 0.04 0.09 -0.22 -0.04 0.95 0.83 1zfoA17 ASN 19 H -0.06 0.21 0.07 -0.55 8.53 8.19 1zfoA17 ASN 19 HA -0.06 0.10 0.55 -0.75 4.76 4.61 1zfoA17 ASN 19 HB2 0.05 0.09 0.06 -0.04 2.88 3.03 1zfoA17 ASN 19 HB3 -0.02 -0.02 0.20 -0.04 2.79 2.90 1zfoA17 ASN 19 HD21 -0.14 0.09 -0.14 -0.04 7.03 6.80 1zfoA17 ASN 19 HD22 -0.23 -0.04 -0.09 -0.04 7.74 7.34 1zfoA17 CYS 20 H 0.09 0.46 0.30 -0.55 8.50 8.81 1zfoA17 CYS 20 HA 0.03 0.08 0.38 -0.75 4.58 4.32 1zfoA17 CYS 20 HB2 0.29 0.03 0.02 -0.04 2.97 3.27 1zfoA17 CYS 20 HB3 0.50 -0.08 0.09 -0.04 2.97 3.43 1zfoA17 LEU 21 H 0.09 0.11 0.14 -0.55 8.37 8.16 1zfoA17 LEU 21 HA -0.00 0.17 0.44 -0.75 4.35 4.21 1zfoA17 LEU 21 HB2 0.02 0.03 0.15 -0.04 1.64 1.81 1zfoA17 LEU 21 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 1zfoA17 LEU 21 HG 0.06 -0.08 0.14 -0.04 1.64 1.72 1zfoA17 LEU 21 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1zfoA17 LEU 21 HD23 0.02 0.01 0.02 -0.04 0.89 0.91 1zfoA17 ASP 22 H 0.11 -0.10 -0.59 -0.55 8.40 7.27 1zfoA17 ASP 22 HA 0.02 0.20 0.81 -0.75 4.63 4.90 1zfoA17 ASP 22 HB2 0.07 0.05 -0.00 -0.04 2.71 2.78 1zfoA17 ASP 22 HB3 0.12 0.00 -0.17 -0.04 2.70 2.62 1zfoA17 LYS 23 H 0.15 -0.04 0.04 -0.55 8.42 8.02 1zfoA17 LYS 23 HA -0.29 0.21 0.64 -0.75 4.32 4.12 1zfoA17 LYS 23 HB2 -0.41 -0.07 -0.03 -0.04 1.87 1.32 1zfoA17 LYS 23 HB3 -0.16 -0.03 0.18 -0.04 1.79 1.73 1zfoA17 LYS 23 HG2 -0.05 0.21 -0.07 -0.04 1.46 1.52 1zfoA17 LYS 23 HG3 -0.11 -0.06 -0.29 -0.04 1.46 0.96 1zfoA17 LYS 23 HD2 -0.04 0.01 0.05 -0.04 1.69 1.66 1zfoA17 LYS 23 HD3 -0.08 0.00 -0.02 -0.04 1.68 1.55 1zfoA17 LYS 23 HE2 -0.28 -0.02 -0.01 -0.04 2.99 2.64 1zfoA17 LYS 23 HE3 -0.42 -0.09 0.02 -0.04 2.99 2.46 1zfoA17 PHE 24 H 0.06 0.28 0.15 -0.55 8.34 8.28 1zfoA17 PHE 24 HA 0.13 0.34 0.87 -0.75 4.62 5.21 1zfoA17 PHE 24 HB2 -0.09 -0.04 0.00 -0.04 3.15 2.98 1zfoA17 PHE 24 HB3 -0.02 0.05 -0.00 -0.04 3.06 3.04 1zfoA17 PHE 24 HD2 -0.03 -0.01 -0.02 -0.04 7.28 7.17 1zfoA17 PHE 24 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1zfoA17 PHE 24 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 1zfoA17 TRP 25 H 0.37 0.52 0.30 -0.55 7.97 8.61 1zfoA17 TRP 25 HA -0.06 0.02 0.83 -0.75 4.62 4.66 1zfoA17 TRP 25 HB2 0.17 0.10 0.06 -0.04 3.23 3.52 1zfoA17 TRP 25 HB3 0.14 -0.14 0.05 -0.04 3.23 3.24 1zfoA17 TRP 25 HD1 0.07 0.22 -0.19 -0.04 7.22 7.28 1zfoA17 TRP 25 HE1 0.06 -0.12 -0.10 -0.04 10.20 9.99 1zfoA17 TRP 25 HE3 0.08 -0.06 -0.42 -0.04 7.59 7.16 1zfoA17 TRP 25 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.37 1zfoA17 TRP 25 HZ3 0.00 0.13 -0.10 -0.04 7.13 7.12 1zfoA17 TRP 25 HH2 -0.02 0.07 -0.04 -0.04 7.19 7.16 1zfoA17 HIS 26 H 0.41 0.04 0.19 -0.55 8.41 8.51 1zfoA17 HIS 26 HA 0.16 0.41 0.89 -0.75 4.63 5.34 1zfoA17 HIS 26 HB2 0.16 -0.08 0.06 -0.04 3.26 3.36 1zfoA17 HIS 26 HB3 0.12 -0.01 0.14 -0.04 3.20 3.41 1zfoA17 HIS 26 HD2 0.13 -0.00 0.00 -0.04 6.97 7.05 1zfoA17 HIS 26 HE1 0.08 0.08 -0.17 -0.04 7.75 7.70 1zfoA17 LYS 27 H 0.20 0.19 0.17 -0.55 8.42 8.43 1zfoA17 LYS 27 HA 0.10 0.13 0.33 -0.75 4.32 4.13 1zfoA17 LYS 27 HB2 0.09 -0.05 0.20 -0.04 1.87 2.07 1zfoA17 LYS 27 HB3 0.07 0.07 0.03 -0.04 1.79 1.93 1zfoA17 LYS 27 HG2 0.04 0.03 0.04 -0.04 1.46 1.53 1zfoA17 LYS 27 HG3 0.05 0.05 0.06 -0.04 1.46 1.57 1zfoA17 LYS 27 HD2 0.04 0.07 0.04 -0.04 1.69 1.79 1zfoA17 LYS 27 HD3 0.07 -0.01 0.08 -0.04 1.68 1.78 1zfoA17 LYS 27 HE2 0.08 0.03 0.04 -0.04 2.99 3.10 1zfoA17 LYS 27 HE3 0.08 -0.10 0.10 -0.04 2.99 3.03 1zfoA17 ALA 28 H 0.12 0.06 -0.03 -0.55 8.40 8.00 1zfoA17 ALA 28 HA 0.09 0.23 0.55 -0.75 4.34 4.45 1zfoA17 ALA 28 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 1zfoA17 CYS 29 H 0.25 0.15 -0.54 -0.55 8.50 7.81 1zfoA17 CYS 29 HA 0.24 0.21 0.76 -0.75 4.58 5.03 1zfoA17 CYS 29 HB2 0.44 -0.27 0.18 -0.04 2.97 3.28 1zfoA17 CYS 29 HB3 0.47 -0.09 0.08 -0.04 2.97 3.38 1zfoA17 PHE 30 H 0.32 0.47 -0.02 -0.55 8.34 8.57 1zfoA17 PHE 30 HA -0.94 0.01 0.21 -0.75 4.62 3.15 1zfoA17 PHE 30 HB2 -0.12 -0.07 0.05 -0.04 3.15 2.96 1zfoA17 PHE 30 HB3 -0.11 0.19 0.07 -0.04 3.06 3.17 1zfoA17 PHE 30 HD2 -0.68 0.00 -0.01 -0.04 7.28 6.56 1zfoA17 PHE 30 HE2 -0.25 -0.03 -0.01 -0.04 7.38 7.04 1zfoA17 PHE 30 HZ -0.17 0.01 -0.02 -0.04 7.32 7.10