============================================================================= 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 8.289 5.539 1.377 -99.200 -91.000 PHE 24 1.000 -0.125 -0.125 -6.486 -99.200 -91.000 TRP 25 1.040 -4.359 -2.408 -0.309 -99.200 -91.000 TRP6 25 1.020 -6.418 -1.319 0.232 -99.200 -91.000 HIS 26 0.900 2.098 2.212 3.606 -99.200 -91.000 PHE 30 1.000 -5.216 -6.955 1.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA8 MET 1 H -0.01 0.00 0.10 -0.55 8.47 8.01 1zfoA8 MET 1 HA -0.01 -0.07 0.21 -0.75 4.52 3.90 1zfoA8 MET 1 HB2 -0.03 0.00 0.02 -0.04 2.15 2.10 1zfoA8 MET 1 HB3 -0.01 -0.02 0.05 -0.04 2.03 2.00 1zfoA8 MET 1 HG2 -0.02 -0.02 -0.02 -0.04 2.63 2.53 1zfoA8 MET 1 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.51 1zfoA8 MET 1 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.98 1zfoA8 ASN 2 H -0.05 0.25 0.17 -0.55 8.53 8.35 1zfoA8 ASN 2 HA -0.13 0.12 0.66 -0.75 4.76 4.65 1zfoA8 ASN 2 HB2 -0.07 -0.05 -0.01 -0.04 2.88 2.70 1zfoA8 ASN 2 HB3 -0.17 0.04 -0.00 -0.04 2.79 2.62 1zfoA8 ASN 2 HD21 0.05 -0.07 -0.32 -0.04 7.03 6.65 1zfoA8 ASN 2 HD22 0.04 -0.04 -0.03 -0.04 7.74 7.66 1zfoA8 PRO 3 HA -0.11 0.11 0.57 -0.51 4.44 4.51 1zfoA8 PRO 3 HB2 0.03 0.14 -0.00 -0.04 2.28 2.41 1zfoA8 PRO 3 HB3 -0.26 0.05 0.09 -0.04 2.02 1.86 1zfoA8 PRO 3 HG2 -0.32 -0.05 -0.10 -0.04 2.03 1.52 1zfoA8 PRO 3 HG3 -1.30 0.08 -0.01 -0.04 2.03 0.76 1zfoA8 PRO 3 HD2 -0.28 0.08 0.12 -0.04 3.68 3.56 1zfoA8 PRO 3 HD3 -0.40 0.17 0.09 -0.04 3.65 3.48 1zfoA8 ASN 4 H -0.06 0.16 0.11 -0.55 8.53 8.20 1zfoA8 ASN 4 HA -0.10 0.16 0.71 -0.75 4.76 4.78 1zfoA8 ASN 4 HB2 -0.06 -0.01 -0.08 -0.04 2.88 2.69 1zfoA8 ASN 4 HB3 -0.05 0.04 -0.28 -0.04 2.79 2.45 1zfoA8 ASN 4 HD21 -0.05 -0.05 -0.05 -0.04 7.03 6.84 1zfoA8 ASN 4 HD22 -0.04 0.02 -0.08 -0.04 7.74 7.61 1zfoA8 CYS 5 H -0.09 0.75 0.08 -0.55 8.50 8.70 1zfoA8 CYS 5 HA -0.22 0.14 0.38 -0.75 4.58 4.12 1zfoA8 CYS 5 HB2 -0.10 0.22 0.07 -0.04 2.97 3.11 1zfoA8 CYS 5 HB3 0.06 -0.24 0.24 -0.04 2.97 2.98 1zfoA8 ALA 6 H -0.61 0.67 0.39 -0.55 8.40 8.30 1zfoA8 ALA 6 HA -0.32 0.10 0.42 -0.75 4.34 3.79 1zfoA8 ALA 6 HB3 -1.46 0.00 0.12 -0.04 1.41 0.02 1zfoA8 ARG 7 H 0.06 -0.23 -0.64 -0.55 8.46 7.09 1zfoA8 ARG 7 HA 0.22 0.26 0.88 -0.75 4.34 4.94 1zfoA8 ARG 7 HB2 0.66 0.14 0.00 -0.04 1.90 2.66 1zfoA8 ARG 7 HB3 0.44 -0.25 0.13 -0.04 1.80 2.07 1zfoA8 ARG 7 HG2 0.19 0.13 0.08 -0.04 1.67 2.03 1zfoA8 ARG 7 HG3 0.17 -0.08 -0.24 -0.04 1.67 1.47 1zfoA8 ARG 7 HD2 0.15 -0.01 0.05 -0.04 3.22 3.37 1zfoA8 ARG 7 HD3 0.19 0.05 0.04 -0.04 3.22 3.46 1zfoA8 CYS 8 H 0.16 -0.08 0.09 -0.55 8.50 8.13 1zfoA8 CYS 8 HA 0.09 0.22 0.50 -0.75 4.58 4.64 1zfoA8 CYS 8 HB2 0.08 0.08 0.10 -0.04 2.97 3.19 1zfoA8 CYS 8 HB3 0.14 -0.01 0.08 -0.04 2.97 3.15 1zfoA8 GLY 9 H 0.05 0.09 -0.06 -0.55 8.43 7.95 1zfoA8 GLY 9 HA2 -0.00 0.11 0.21 -0.51 4.01 3.82 1zfoA8 GLY 9 HA3 0.02 0.15 0.54 -0.51 4.01 4.20 1zfoA8 LYS 10 H 0.08 -0.07 -0.17 -0.55 8.42 7.71 1zfoA8 LYS 10 HA 0.02 0.18 0.75 -0.75 4.32 4.52 1zfoA8 LYS 10 HB2 0.18 -0.07 -0.03 -0.04 1.87 1.91 1zfoA8 LYS 10 HB3 0.04 0.08 0.05 -0.04 1.79 1.93 1zfoA8 LYS 10 HG2 0.04 0.08 -0.07 -0.04 1.46 1.46 1zfoA8 LYS 10 HG3 0.06 -0.07 -0.07 -0.04 1.46 1.33 1zfoA8 LYS 10 HD2 0.02 0.03 -0.01 -0.04 1.69 1.70 1zfoA8 LYS 10 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1zfoA8 LYS 10 HE2 -0.12 -0.10 -0.02 -0.04 2.99 2.71 1zfoA8 LYS 10 HE3 -0.06 0.12 -0.02 -0.04 2.99 2.99 1zfoA8 ILE 11 H -0.02 0.12 0.14 -0.55 8.25 7.93 1zfoA8 ILE 11 HA -0.12 0.13 0.56 -0.75 4.18 3.99 1zfoA8 ILE 11 HB -0.06 -0.04 0.11 -0.04 1.89 1.86 1zfoA8 ILE 11 HG12 -0.19 0.14 0.02 -0.04 1.49 1.42 1zfoA8 ILE 11 HG13 -0.10 0.05 -0.18 -0.04 1.21 0.94 1zfoA8 ILE 11 HG23 -0.22 0.01 -0.10 -0.04 0.93 0.58 1zfoA8 ILE 11 HD13 -0.02 -0.06 0.03 -0.04 0.88 0.80 1zfoA8 VAL 12 H -0.25 0.67 0.23 -0.55 8.24 8.34 1zfoA8 VAL 12 HA -0.13 0.08 0.69 -0.75 4.13 4.03 1zfoA8 VAL 12 HB -0.22 0.06 -0.08 -0.04 2.12 1.84 1zfoA8 VAL 12 HG13 -0.18 0.00 -0.01 -0.04 0.97 0.74 1zfoA8 VAL 12 HG23 -0.41 -0.01 -0.42 -0.04 0.95 0.06 1zfoA8 TYR 13 H -0.00 0.15 0.19 -0.55 8.29 8.07 1zfoA8 TYR 13 HA -0.01 0.27 0.66 -0.75 4.56 4.72 1zfoA8 TYR 13 HB2 0.05 -0.13 -0.00 -0.04 3.06 2.93 1zfoA8 TYR 13 HB3 0.02 0.09 0.04 -0.04 2.98 3.08 1zfoA8 TYR 13 HD2 0.04 -0.02 -0.04 -0.04 7.15 7.09 1zfoA8 TYR 13 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.73 1zfoA8 PRO 14 HA 0.02 0.12 0.33 -0.51 4.44 4.39 1zfoA8 PRO 14 HB2 0.01 0.07 0.19 -0.04 2.28 2.50 1zfoA8 PRO 14 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1zfoA8 PRO 14 HG2 0.03 0.04 0.12 -0.04 2.03 2.18 1zfoA8 PRO 14 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 1zfoA8 PRO 14 HD2 0.13 0.10 0.12 -0.04 3.68 4.00 1zfoA8 PRO 14 HD3 0.09 0.19 0.15 -0.04 3.65 4.05 1zfoA8 THR 15 H 0.08 0.46 0.14 -0.55 8.28 8.41 1zfoA8 THR 15 HA 0.05 0.15 0.47 -0.75 4.39 4.30 1zfoA8 THR 15 HB 0.07 0.02 0.06 -0.04 4.32 4.43 1zfoA8 THR 15 HG23 0.04 0.04 0.01 -0.04 1.22 1.27 1zfoA8 GLU 16 H 0.13 0.13 0.15 -0.55 8.60 8.46 1zfoA8 GLU 16 HA 0.10 0.12 0.13 -0.75 4.29 3.88 1zfoA8 GLU 16 HB2 0.14 0.04 0.13 -0.04 2.09 2.36 1zfoA8 GLU 16 HB3 0.23 0.00 0.19 -0.04 1.99 2.37 1zfoA8 GLU 16 HG2 0.32 0.04 0.10 -0.04 2.34 2.75 1zfoA8 GLU 16 HG3 0.17 0.01 0.21 -0.04 2.34 2.69 1zfoA8 LYS 17 H 0.06 0.11 -0.17 -0.55 8.42 7.87 1zfoA8 LYS 17 HA 0.04 0.05 0.53 -0.75 4.32 4.19 1zfoA8 LYS 17 HB2 0.07 0.08 0.02 -0.04 1.87 2.00 1zfoA8 LYS 17 HB3 -0.05 -0.08 0.03 -0.04 1.79 1.64 1zfoA8 LYS 17 HG2 0.02 -0.12 -0.02 -0.04 1.46 1.29 1zfoA8 LYS 17 HG3 0.03 0.08 0.02 -0.04 1.46 1.54 1zfoA8 LYS 17 HD2 -0.12 -0.04 -0.19 -0.04 1.69 1.30 1zfoA8 LYS 17 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.51 1zfoA8 LYS 17 HE2 -0.06 0.04 -0.06 -0.04 2.99 2.87 1zfoA8 LYS 17 HE3 -0.39 -0.01 -0.07 -0.04 2.99 2.48 1zfoA8 VAL 18 H 0.11 0.25 0.42 -0.55 8.24 8.48 1zfoA8 VAL 18 HA 0.05 0.12 0.49 -0.75 4.13 4.03 1zfoA8 VAL 18 HB -0.06 0.00 0.01 -0.04 2.12 2.03 1zfoA8 VAL 18 HG13 0.11 0.04 -0.09 -0.04 0.97 0.98 1zfoA8 VAL 18 HG23 0.10 -0.06 -0.17 -0.04 0.95 0.78 1zfoA8 ASN 19 H -0.03 0.23 0.07 -0.55 8.53 8.26 1zfoA8 ASN 19 HA -0.02 0.24 0.76 -0.75 4.76 4.97 1zfoA8 ASN 19 HB2 -0.00 -0.04 0.09 -0.04 2.88 2.89 1zfoA8 ASN 19 HB3 0.05 0.08 0.07 -0.04 2.79 2.95 1zfoA8 ASN 19 HD21 0.09 0.12 -0.29 -0.04 7.03 6.91 1zfoA8 ASN 19 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 1zfoA8 CYS 20 H -0.11 0.28 0.13 -0.55 8.50 8.25 1zfoA8 CYS 20 HA -0.13 0.12 0.57 -0.75 4.58 4.39 1zfoA8 CYS 20 HB2 -0.57 0.02 0.16 -0.04 2.97 2.54 1zfoA8 CYS 20 HB3 -0.45 0.08 -0.05 -0.04 2.97 2.51 1zfoA8 LEU 21 H -0.06 0.43 0.27 -0.55 8.37 8.46 1zfoA8 LEU 21 HA 0.00 0.09 0.37 -0.75 4.35 4.05 1zfoA8 LEU 21 HB2 0.18 -0.01 -0.32 -0.04 1.64 1.45 1zfoA8 LEU 21 HB3 0.07 -0.04 0.04 -0.04 1.64 1.67 1zfoA8 LEU 21 HG 0.08 0.19 0.32 -0.04 1.64 2.19 1zfoA8 LEU 21 HD13 0.25 0.00 -0.01 -0.04 0.93 1.13 1zfoA8 LEU 21 HD23 0.06 -0.01 0.07 -0.04 0.89 0.97 1zfoA8 ASP 22 H -0.05 0.18 0.10 -0.55 8.40 8.09 1zfoA8 ASP 22 HA -0.09 0.15 0.49 -0.75 4.63 4.43 1zfoA8 ASP 22 HB2 -0.04 -0.02 0.10 -0.04 2.71 2.71 1zfoA8 ASP 22 HB3 -0.08 0.01 0.10 -0.04 2.70 2.70 1zfoA8 LYS 23 H -0.29 0.12 -0.76 -0.55 8.42 6.94 1zfoA8 LYS 23 HA -1.81 0.19 0.75 -0.75 4.32 2.70 1zfoA8 LYS 23 HB2 -0.74 -0.05 0.11 -0.04 1.87 1.15 1zfoA8 LYS 23 HB3 -0.47 0.07 -0.06 -0.04 1.79 1.29 1zfoA8 LYS 23 HG2 -0.13 -0.13 -0.14 -0.04 1.46 1.02 1zfoA8 LYS 23 HG3 -0.08 0.01 -0.23 -0.04 1.46 1.12 1zfoA8 LYS 23 HD2 0.17 0.01 -0.07 -0.04 1.69 1.76 1zfoA8 LYS 23 HD3 -0.62 0.03 -0.06 -0.04 1.68 1.00 1zfoA8 LYS 23 HE2 -0.12 0.05 -0.01 -0.04 2.99 2.86 1zfoA8 LYS 23 HE3 -0.26 0.02 -0.02 -0.04 2.99 2.69 1zfoA8 PHE 24 H -0.95 0.17 0.14 -0.55 8.34 7.15 1zfoA8 PHE 24 HA -0.12 0.36 0.70 -0.75 4.62 4.80 1zfoA8 PHE 24 HB2 -0.27 0.04 -0.04 -0.04 3.15 2.84 1zfoA8 PHE 24 HB3 -0.17 0.00 -0.03 -0.04 3.06 2.82 1zfoA8 PHE 24 HD2 -0.13 0.11 -0.08 -0.04 7.28 7.14 1zfoA8 PHE 24 HE2 -0.08 0.02 -0.05 -0.04 7.38 7.23 1zfoA8 PHE 24 HZ -0.06 0.04 0.00 -0.04 7.32 7.26 1zfoA8 TRP 25 H 0.15 0.35 0.26 -0.55 7.97 8.19 1zfoA8 TRP 25 HA -0.06 -0.03 0.66 -0.75 4.62 4.43 1zfoA8 TRP 25 HB2 0.03 0.07 -0.11 -0.04 3.23 3.18 1zfoA8 TRP 25 HB3 0.10 -0.05 -0.18 -0.04 3.23 3.06 1zfoA8 TRP 25 HD1 -0.24 0.06 -0.32 -0.04 7.22 6.67 1zfoA8 TRP 25 HE1 -0.18 -0.03 -0.33 -0.04 10.20 9.62 1zfoA8 TRP 25 HE3 0.09 -0.04 -0.17 -0.04 7.59 7.42 1zfoA8 TRP 25 HZ2 0.03 -0.02 -0.10 -0.04 7.44 7.31 1zfoA8 TRP 25 HZ3 0.05 0.11 -0.26 -0.04 7.13 6.98 1zfoA8 TRP 25 HH2 0.04 0.03 -0.06 -0.04 7.19 7.16 1zfoA8 HIS 26 H 0.35 0.07 0.13 -0.55 8.41 8.42 1zfoA8 HIS 26 HA 0.13 0.34 0.84 -0.75 4.63 5.19 1zfoA8 HIS 26 HB2 0.12 -0.08 0.08 -0.04 3.26 3.35 1zfoA8 HIS 26 HB3 0.09 -0.01 0.16 -0.04 3.20 3.40 1zfoA8 HIS 26 HD2 0.05 -0.03 0.03 -0.04 6.97 6.98 1zfoA8 HIS 26 HE1 -0.04 0.11 -0.18 -0.04 7.75 7.60 1zfoA8 LYS 27 H 0.21 0.20 0.17 -0.55 8.42 8.45 1zfoA8 LYS 27 HA 0.13 0.14 0.33 -0.75 4.32 4.16 1zfoA8 LYS 27 HB2 0.10 -0.07 0.16 -0.04 1.87 2.02 1zfoA8 LYS 27 HB3 0.08 0.09 -0.05 -0.04 1.79 1.86 1zfoA8 LYS 27 HG2 0.11 0.00 0.13 -0.04 1.46 1.66 1zfoA8 LYS 27 HG3 0.07 0.02 0.06 -0.04 1.46 1.58 1zfoA8 LYS 27 HD2 0.08 0.01 0.06 -0.04 1.69 1.79 1zfoA8 LYS 27 HD3 0.06 0.04 0.02 -0.04 1.68 1.77 1zfoA8 LYS 27 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1zfoA8 LYS 27 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1zfoA8 ALA 28 H 0.12 0.03 -0.10 -0.55 8.40 7.90 1zfoA8 ALA 28 HA 0.05 0.22 0.78 -0.75 4.34 4.64 1zfoA8 ALA 28 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 1zfoA8 CYS 29 H 0.20 0.10 -0.33 -0.55 8.50 7.93 1zfoA8 CYS 29 HA 0.15 0.23 0.49 -0.75 4.58 4.69 1zfoA8 CYS 29 HB2 0.36 -0.35 0.17 -0.04 2.97 3.11 1zfoA8 CYS 29 HB3 0.33 -0.05 0.14 -0.04 2.97 3.35 1zfoA8 PHE 30 H 0.23 0.32 -0.20 -0.55 8.34 8.14 1zfoA8 PHE 30 HA -0.81 0.07 0.32 -0.75 4.62 3.44 1zfoA8 PHE 30 HB2 -0.19 -0.07 -0.05 -0.04 3.15 2.80 1zfoA8 PHE 30 HB3 -0.15 0.10 -0.03 -0.04 3.06 2.95 1zfoA8 PHE 30 HD2 -0.99 0.00 -0.04 -0.04 7.28 6.21 1zfoA8 PHE 30 HE2 -0.30 0.01 -0.01 -0.04 7.38 7.03 1zfoA8 PHE 30 HZ -0.17 0.05 0.03 -0.04 7.32 7.20