============================================================================= 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 8.200 4.238 2.164 -99.200 -91.000 PHE 24 1.000 -0.490 1.516 -5.611 -99.200 -91.000 TRP 25 1.040 -3.961 -2.351 -0.383 -99.200 -91.000 TRP6 25 1.020 -5.697 -0.719 -0.163 -99.200 -91.000 HIS 26 0.900 1.792 2.565 4.037 -99.200 -91.000 PHE 30 1.000 -4.180 -6.993 1.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA11 MET 1 H -0.05 0.00 0.08 -0.55 8.47 7.95 1zfoA11 MET 1 HA -0.06 -0.03 0.12 -0.75 4.52 3.79 1zfoA11 MET 1 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.12 1zfoA11 MET 1 HB3 -0.05 -0.01 0.08 -0.04 2.03 2.01 1zfoA11 MET 1 HG2 -0.04 -0.01 0.05 -0.04 2.63 2.59 1zfoA11 MET 1 HG3 -0.05 -0.00 0.10 -0.04 2.56 2.56 1zfoA11 MET 1 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04 1zfoA11 ASN 2 H -0.11 0.21 0.13 -0.55 8.53 8.22 1zfoA11 ASN 2 HA -0.17 0.16 0.78 -0.75 4.76 4.77 1zfoA11 ASN 2 HB2 -0.18 -0.08 0.01 -0.04 2.88 2.59 1zfoA11 ASN 2 HB3 -0.26 0.14 0.09 -0.04 2.79 2.72 1zfoA11 ASN 2 HD21 -0.12 -0.05 -0.08 -0.04 7.03 6.74 1zfoA11 ASN 2 HD22 -0.08 -0.02 -0.04 -0.04 7.74 7.56 1zfoA11 PRO 3 HA -0.37 0.09 0.34 -0.51 4.44 3.99 1zfoA11 PRO 3 HB2 -1.67 0.02 -0.14 -0.04 2.28 0.45 1zfoA11 PRO 3 HB3 -1.45 0.06 0.06 -0.04 2.02 0.65 1zfoA11 PRO 3 HG2 -0.55 -0.07 -0.12 -0.04 2.03 1.25 1zfoA11 PRO 3 HG3 -0.68 0.07 -0.04 -0.04 2.03 1.34 1zfoA11 PRO 3 HD2 -0.30 0.16 0.17 -0.04 3.68 3.66 1zfoA11 PRO 3 HD3 -0.33 0.17 0.13 -0.04 3.65 3.58 1zfoA11 ASN 4 H -0.11 0.18 0.13 -0.55 8.53 8.18 1zfoA11 ASN 4 HA -0.09 0.18 0.66 -0.75 4.76 4.75 1zfoA11 ASN 4 HB2 -0.01 -0.02 -0.03 -0.04 2.88 2.77 1zfoA11 ASN 4 HB3 -0.00 0.04 -0.32 -0.04 2.79 2.47 1zfoA11 ASN 4 HD21 -0.03 -0.04 -0.08 -0.04 7.03 6.84 1zfoA11 ASN 4 HD22 -0.03 0.01 -0.09 -0.04 7.74 7.59 1zfoA11 CYS 5 H -0.04 0.67 0.10 -0.55 8.50 8.68 1zfoA11 CYS 5 HA -0.13 0.19 0.62 -0.75 4.58 4.51 1zfoA11 CYS 5 HB2 -0.35 0.09 0.06 -0.04 2.97 2.74 1zfoA11 CYS 5 HB3 0.15 -0.03 0.27 -0.04 2.97 3.32 1zfoA11 ALA 6 H -0.45 0.31 0.22 -0.55 8.40 7.94 1zfoA11 ALA 6 HA 0.04 0.12 0.35 -0.75 4.34 4.09 1zfoA11 ALA 6 HB3 -0.07 0.03 0.11 -0.04 1.41 1.43 1zfoA11 ARG 7 H 0.42 -0.14 -0.55 -0.55 8.46 7.63 1zfoA11 ARG 7 HA 0.22 0.22 0.74 -0.75 4.34 4.77 1zfoA11 ARG 7 HB2 0.43 -0.15 0.09 -0.04 1.90 2.23 1zfoA11 ARG 7 HB3 0.17 0.05 -0.02 -0.04 1.80 1.96 1zfoA11 ARG 7 HG2 0.16 -0.06 -0.05 -0.04 1.67 1.68 1zfoA11 ARG 7 HG3 -0.10 0.24 0.09 -0.04 1.67 1.86 1zfoA11 ARG 7 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 1zfoA11 ARG 7 HD3 0.07 0.02 0.10 -0.04 3.22 3.37 1zfoA11 CYS 8 H 0.23 -0.09 0.02 -0.55 8.50 8.10 1zfoA11 CYS 8 HA 0.11 0.25 0.78 -0.75 4.58 4.96 1zfoA11 CYS 8 HB2 0.11 0.07 0.05 -0.04 2.97 3.16 1zfoA11 CYS 8 HB3 0.17 0.02 -0.01 -0.04 2.97 3.11 1zfoA11 GLY 9 H 0.13 0.26 0.14 -0.55 8.43 8.42 1zfoA11 GLY 9 HA2 0.06 0.06 0.25 -0.51 4.01 3.86 1zfoA11 GLY 9 HA3 0.06 0.12 0.48 -0.51 4.01 4.16 1zfoA11 LYS 10 H 0.15 -0.08 -0.14 -0.55 8.42 7.80 1zfoA11 LYS 10 HA 0.07 0.18 0.80 -0.75 4.32 4.62 1zfoA11 LYS 10 HB2 0.26 -0.10 0.03 -0.04 1.87 2.02 1zfoA11 LYS 10 HB3 0.11 0.06 0.06 -0.04 1.79 1.98 1zfoA11 LYS 10 HG2 0.08 0.09 -0.26 -0.04 1.46 1.33 1zfoA11 LYS 10 HG3 0.07 -0.04 -0.05 -0.04 1.46 1.40 1zfoA11 LYS 10 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1zfoA11 LYS 10 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1zfoA11 LYS 10 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 1zfoA11 LYS 10 HE3 0.04 0.07 -0.07 -0.04 2.99 2.98 1zfoA11 ILE 11 H 0.02 0.12 0.13 -0.55 8.25 7.97 1zfoA11 ILE 11 HA -0.11 0.19 0.50 -0.75 4.18 4.01 1zfoA11 ILE 11 HB -0.07 -0.06 0.13 -0.04 1.89 1.85 1zfoA11 ILE 11 HG12 -0.19 0.06 -0.11 -0.04 1.49 1.21 1zfoA11 ILE 11 HG13 -0.10 -0.01 -0.08 -0.04 1.21 0.97 1zfoA11 ILE 11 HG23 -0.33 0.03 -0.14 -0.04 0.93 0.46 1zfoA11 ILE 11 HD13 -0.10 -0.03 0.03 -0.04 0.88 0.74 1zfoA11 VAL 12 H -0.28 0.67 0.21 -0.55 8.24 8.29 1zfoA11 VAL 12 HA -0.05 0.09 0.65 -0.75 4.13 4.06 1zfoA11 VAL 12 HB -0.33 0.09 -0.24 -0.04 2.12 1.60 1zfoA11 VAL 12 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 1zfoA11 VAL 12 HG23 -0.49 0.00 -0.40 -0.04 0.95 0.02 1zfoA11 TYR 13 H 0.09 0.09 0.14 -0.55 8.29 8.07 1zfoA11 TYR 13 HA -0.03 0.30 0.81 -0.75 4.56 4.88 1zfoA11 TYR 13 HB2 0.03 -0.18 0.03 -0.04 3.06 2.90 1zfoA11 TYR 13 HB3 0.01 0.12 -0.08 -0.04 2.98 2.99 1zfoA11 TYR 13 HD2 0.07 -0.04 -0.04 -0.04 7.15 7.10 1zfoA11 TYR 13 HE2 0.05 0.03 -0.07 -0.04 6.85 6.82 1zfoA11 PRO 14 HA 0.01 0.07 0.48 -0.51 4.44 4.48 1zfoA11 PRO 14 HB2 0.00 0.07 0.14 -0.04 2.28 2.46 1zfoA11 PRO 14 HB3 -0.03 0.04 0.10 -0.04 2.02 2.10 1zfoA11 PRO 14 HG2 0.03 0.04 0.16 -0.04 2.03 2.23 1zfoA11 PRO 14 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1zfoA11 PRO 14 HD2 0.11 0.11 0.17 -0.04 3.68 4.02 1zfoA11 PRO 14 HD3 -0.04 0.19 0.17 -0.04 3.65 3.94 1zfoA11 THR 15 H 0.05 0.25 0.19 -0.55 8.28 8.22 1zfoA11 THR 15 HA 0.03 0.08 0.31 -0.75 4.39 4.06 1zfoA11 THR 15 HB 0.06 -0.12 -0.18 -0.04 4.32 4.04 1zfoA11 THR 15 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.12 1zfoA11 GLU 16 H 0.11 0.20 0.09 -0.55 8.60 8.45 1zfoA11 GLU 16 HA 0.07 0.12 0.28 -0.75 4.29 4.01 1zfoA11 GLU 16 HB2 0.14 0.04 0.16 -0.04 2.09 2.40 1zfoA11 GLU 16 HB3 0.22 -0.01 0.17 -0.04 1.99 2.32 1zfoA11 GLU 16 HG2 0.19 -0.08 0.17 -0.04 2.34 2.58 1zfoA11 GLU 16 HG3 0.11 0.11 0.19 -0.04 2.34 2.71 1zfoA11 LYS 17 H 0.07 0.24 -0.01 -0.55 8.42 8.16 1zfoA11 LYS 17 HA 0.04 0.10 0.22 -0.75 4.32 3.93 1zfoA11 LYS 17 HB2 0.06 -0.00 0.00 -0.04 1.87 1.89 1zfoA11 LYS 17 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.72 1zfoA11 LYS 17 HG2 0.02 -0.25 0.04 -0.04 1.46 1.23 1zfoA11 LYS 17 HG3 0.03 0.09 -0.12 -0.04 1.46 1.42 1zfoA11 LYS 17 HD2 0.05 0.02 -0.03 -0.04 1.69 1.68 1zfoA11 LYS 17 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.57 1zfoA11 LYS 17 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.87 1zfoA11 LYS 17 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1zfoA11 VAL 18 H 0.07 0.50 0.51 -0.55 8.24 8.78 1zfoA11 VAL 18 HA -0.04 0.04 0.15 -0.75 4.13 3.53 1zfoA11 VAL 18 HB -0.26 0.03 0.09 -0.04 2.12 1.94 1zfoA11 VAL 18 HG13 0.04 0.03 -0.01 -0.04 0.97 0.99 1zfoA11 VAL 18 HG23 -0.46 -0.05 0.04 -0.04 0.95 0.45 1zfoA11 ASN 19 H -0.03 0.13 0.07 -0.55 8.53 8.15 1zfoA11 ASN 19 HA -0.01 0.31 0.56 -0.75 4.76 4.86 1zfoA11 ASN 19 HB2 0.00 -0.01 0.11 -0.04 2.88 2.94 1zfoA11 ASN 19 HB3 0.03 0.01 -0.02 -0.04 2.79 2.76 1zfoA11 ASN 19 HD21 0.02 0.55 0.04 -0.04 7.03 7.60 1zfoA11 ASN 19 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 1zfoA11 CYS 20 H 0.00 0.56 -0.16 -0.55 8.50 8.36 1zfoA11 CYS 20 HA -0.02 0.19 0.35 -0.75 4.58 4.35 1zfoA11 CYS 20 HB2 -0.42 -0.09 -0.19 -0.04 2.97 2.23 1zfoA11 CYS 20 HB3 -0.53 0.01 -0.01 -0.04 2.97 2.40 1zfoA11 LEU 21 H 0.06 0.16 -0.54 -0.55 8.37 7.50 1zfoA11 LEU 21 HA 0.08 0.15 0.40 -0.75 4.35 4.23 1zfoA11 LEU 21 HB2 0.24 0.13 -0.10 -0.04 1.64 1.87 1zfoA11 LEU 21 HB3 0.18 -0.22 0.16 -0.04 1.64 1.71 1zfoA11 LEU 21 HG 0.09 0.07 0.12 -0.04 1.64 1.88 1zfoA11 LEU 21 HD13 0.12 0.01 0.02 -0.04 0.93 1.04 1zfoA11 LEU 21 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 1zfoA11 ASP 22 H 0.02 0.09 0.17 -0.55 8.40 8.12 1zfoA11 ASP 22 HA -0.02 0.20 0.62 -0.75 4.63 4.68 1zfoA11 ASP 22 HB2 -0.03 0.03 0.15 -0.04 2.71 2.81 1zfoA11 ASP 22 HB3 -0.01 0.03 -0.08 -0.04 2.70 2.60 1zfoA11 LYS 23 H -0.08 0.07 0.16 -0.55 8.42 8.01 1zfoA11 LYS 23 HA -0.73 0.21 0.78 -0.75 4.32 3.83 1zfoA11 LYS 23 HB2 -1.27 -0.02 0.14 -0.04 1.87 0.69 1zfoA11 LYS 23 HB3 -0.60 0.09 -0.08 -0.04 1.79 1.15 1zfoA11 LYS 23 HG2 -0.07 -0.18 0.00 -0.04 1.46 1.18 1zfoA11 LYS 23 HG3 -0.22 0.06 -0.17 -0.04 1.46 1.08 1zfoA11 LYS 23 HD2 0.17 0.01 -0.03 -0.04 1.69 1.80 1zfoA11 LYS 23 HD3 -0.60 0.03 -0.01 -0.04 1.68 1.05 1zfoA11 LYS 23 HE2 -0.12 0.03 -0.01 -0.04 2.99 2.85 1zfoA11 LYS 23 HE3 -0.34 0.02 -0.02 -0.04 2.99 2.62 1zfoA11 PHE 24 H -1.86 0.14 0.14 -0.55 8.34 6.21 1zfoA11 PHE 24 HA -0.18 0.37 0.18 -0.75 4.62 4.23 1zfoA11 PHE 24 HB2 -0.22 -0.06 -0.20 -0.04 3.15 2.62 1zfoA11 PHE 24 HB3 -0.16 0.13 -0.17 -0.04 3.06 2.82 1zfoA11 PHE 24 HD2 -0.26 0.05 -0.12 -0.04 7.28 6.90 1zfoA11 PHE 24 HE2 -0.18 0.09 0.06 -0.04 7.38 7.30 1zfoA11 PHE 24 HZ -0.14 0.03 0.04 -0.04 7.32 7.21 1zfoA11 TRP 25 H 0.11 0.27 0.05 -0.55 7.97 7.85 1zfoA11 TRP 25 HA 0.02 0.04 0.67 -0.75 4.62 4.60 1zfoA11 TRP 25 HB2 0.10 0.09 -0.05 -0.04 3.23 3.32 1zfoA11 TRP 25 HB3 0.14 -0.08 -0.01 -0.04 3.23 3.24 1zfoA11 TRP 25 HD1 -0.10 0.21 -0.08 -0.04 7.22 7.21 1zfoA11 TRP 25 HE1 0.12 -0.02 -0.20 -0.04 10.20 10.05 1zfoA11 TRP 25 HE3 0.09 -0.14 0.01 -0.04 7.59 7.51 1zfoA11 TRP 25 HZ2 0.01 0.00 -0.06 -0.04 7.44 7.35 1zfoA11 TRP 25 HZ3 0.04 -0.03 -0.19 -0.04 7.13 6.91 1zfoA11 TRP 25 HH2 0.01 0.06 -0.06 -0.04 7.19 7.16 1zfoA11 HIS 26 H 0.28 0.10 0.11 -0.55 8.41 8.35 1zfoA11 HIS 26 HA 0.17 0.16 0.79 -0.75 4.63 4.99 1zfoA11 HIS 26 HB2 0.18 -0.03 -0.01 -0.04 3.26 3.37 1zfoA11 HIS 26 HB3 0.14 -0.06 0.06 -0.04 3.20 3.30 1zfoA11 HIS 26 HD2 0.20 -0.05 0.07 -0.04 6.97 7.14 1zfoA11 HIS 26 HE1 0.08 0.08 -0.20 -0.04 7.75 7.66 1zfoA11 LYS 27 H 0.25 0.16 0.16 -0.55 8.42 8.43 1zfoA11 LYS 27 HA 0.15 0.15 0.47 -0.75 4.32 4.34 1zfoA11 LYS 27 HB2 0.11 0.03 0.20 -0.04 1.87 2.18 1zfoA11 LYS 27 HB3 0.11 -0.05 0.17 -0.04 1.79 1.97 1zfoA11 LYS 27 HG2 0.06 0.02 0.03 -0.04 1.46 1.53 1zfoA11 LYS 27 HG3 0.08 0.04 -0.05 -0.04 1.46 1.49 1zfoA11 LYS 27 HD2 0.08 0.00 0.10 -0.04 1.69 1.83 1zfoA11 LYS 27 HD3 0.06 0.01 0.07 -0.04 1.68 1.79 1zfoA11 LYS 27 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 1zfoA11 LYS 27 HE3 0.05 0.02 0.02 -0.04 2.99 3.04 1zfoA11 ALA 28 H 0.15 0.05 -0.07 -0.55 8.40 7.98 1zfoA11 ALA 28 HA 0.08 0.17 0.34 -0.75 4.34 4.17 1zfoA11 ALA 28 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 1zfoA11 CYS 29 H 0.24 0.18 -0.72 -0.55 8.50 7.66 1zfoA11 CYS 29 HA 0.11 0.24 0.76 -0.75 4.58 4.93 1zfoA11 CYS 29 HB2 0.40 -0.19 0.06 -0.04 2.97 3.20 1zfoA11 CYS 29 HB3 0.32 -0.05 0.08 -0.04 2.97 3.28 1zfoA11 PHE 30 H 0.24 0.27 -0.07 -0.55 8.34 8.23 1zfoA11 PHE 30 HA -0.56 0.07 0.32 -0.75 4.62 3.70 1zfoA11 PHE 30 HB2 0.04 -0.01 0.06 -0.04 3.15 3.20 1zfoA11 PHE 30 HB3 -0.04 0.09 0.12 -0.04 3.06 3.19 1zfoA11 PHE 30 HD2 -0.59 -0.01 0.00 -0.04 7.28 6.64 1zfoA11 PHE 30 HE2 -0.10 -0.00 -0.03 -0.04 7.38 7.20 1zfoA11 PHE 30 HZ -0.04 0.10 0.02 -0.04 7.32 7.36