============================================================================= 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 9.238 5.603 0.889 -99.200 -91.000 PHE 24 1.000 1.065 -0.644 -6.126 -99.200 -91.000 TRP 25 1.040 -4.163 -2.372 -0.237 -99.200 -91.000 TRP6 25 1.020 -6.231 -1.376 0.452 -99.200 -91.000 HIS 26 0.900 2.095 2.223 4.296 -99.200 -91.000 PHE 30 1.000 -5.735 -6.645 1.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA12 MET 1 H -0.06 0.00 0.17 -0.55 8.47 8.04 1zfoA12 MET 1 HA -0.06 -0.07 0.19 -0.75 4.52 3.83 1zfoA12 MET 1 HB2 -0.05 0.01 0.02 -0.04 2.15 2.09 1zfoA12 MET 1 HB3 -0.04 -0.02 0.06 -0.04 2.03 1.98 1zfoA12 MET 1 HG2 -0.03 -0.01 -0.02 -0.04 2.63 2.53 1zfoA12 MET 1 HG3 -0.04 -0.02 0.03 -0.04 2.56 2.49 1zfoA12 MET 1 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 1zfoA12 ASN 2 H -0.09 0.26 0.15 -0.55 8.53 8.30 1zfoA12 ASN 2 HA -0.17 0.15 0.76 -0.75 4.76 4.74 1zfoA12 ASN 2 HB2 -0.16 -0.06 -0.04 -0.04 2.88 2.57 1zfoA12 ASN 2 HB3 -0.24 0.10 0.06 -0.04 2.79 2.67 1zfoA12 ASN 2 HD21 -0.16 -0.04 -0.14 -0.04 7.03 6.64 1zfoA12 ASN 2 HD22 -0.18 -0.00 -0.10 -0.04 7.74 7.42 1zfoA12 PRO 3 HA -0.10 0.12 0.62 -0.51 4.44 4.57 1zfoA12 PRO 3 HB2 -0.11 0.03 0.06 -0.04 2.28 2.22 1zfoA12 PRO 3 HB3 -0.11 0.05 0.12 -0.04 2.02 2.05 1zfoA12 PRO 3 HG2 -0.64 -0.00 -0.04 -0.04 2.03 1.31 1zfoA12 PRO 3 HG3 -1.45 0.07 0.04 -0.04 2.03 0.66 1zfoA12 PRO 3 HD2 -0.35 0.11 0.24 -0.04 3.68 3.63 1zfoA12 PRO 3 HD3 -0.32 0.15 0.17 -0.04 3.65 3.61 1zfoA12 ASN 4 H -0.09 0.22 0.16 -0.55 8.53 8.26 1zfoA12 ASN 4 HA -0.11 0.16 0.71 -0.75 4.76 4.77 1zfoA12 ASN 4 HB2 -0.08 -0.04 -0.11 -0.04 2.88 2.61 1zfoA12 ASN 4 HB3 -0.06 0.01 -0.27 -0.04 2.79 2.44 1zfoA12 ASN 4 HD21 -0.10 0.35 -0.73 -0.04 7.03 6.51 1zfoA12 ASN 4 HD22 -0.07 -0.01 -0.25 -0.04 7.74 7.36 1zfoA12 CYS 5 H -0.07 0.87 0.12 -0.55 8.50 8.87 1zfoA12 CYS 5 HA -0.18 0.19 0.42 -0.75 4.58 4.25 1zfoA12 CYS 5 HB2 -0.11 0.21 0.00 -0.04 2.97 3.03 1zfoA12 CYS 5 HB3 0.08 -0.21 0.27 -0.04 2.97 3.06 1zfoA12 ALA 6 H -0.66 0.63 0.41 -0.55 8.40 8.24 1zfoA12 ALA 6 HA -0.33 0.11 0.34 -0.75 4.34 3.71 1zfoA12 ALA 6 HB3 -1.59 0.01 0.11 -0.04 1.41 -0.10 1zfoA12 ARG 7 H 0.05 -0.20 -0.76 -0.55 8.46 7.00 1zfoA12 ARG 7 HA 0.19 0.24 0.83 -0.75 4.34 4.85 1zfoA12 ARG 7 HB2 0.71 -0.05 -0.11 -0.04 1.90 2.41 1zfoA12 ARG 7 HB3 0.30 -0.07 -0.01 -0.04 1.80 1.98 1zfoA12 ARG 7 HG2 0.32 0.02 0.11 -0.04 1.67 2.07 1zfoA12 ARG 7 HG3 0.26 0.20 0.09 -0.04 1.67 2.18 1zfoA12 ARG 7 HD2 0.14 -0.01 0.00 -0.04 3.22 3.31 1zfoA12 ARG 7 HD3 0.13 -0.02 0.09 -0.04 3.22 3.38 1zfoA12 CYS 8 H 0.14 -0.11 0.11 -0.55 8.50 8.08 1zfoA12 CYS 8 HA 0.08 0.28 0.89 -0.75 4.58 5.08 1zfoA12 CYS 8 HB2 0.09 0.07 0.10 -0.04 2.97 3.18 1zfoA12 CYS 8 HB3 0.15 0.02 0.01 -0.04 2.97 3.11 1zfoA12 GLY 9 H 0.04 0.24 0.16 -0.55 8.43 8.33 1zfoA12 GLY 9 HA2 -0.01 0.09 0.27 -0.51 4.01 3.85 1zfoA12 GLY 9 HA3 0.02 0.13 0.47 -0.51 4.01 4.12 1zfoA12 LYS 10 H 0.10 -0.07 -0.14 -0.55 8.42 7.75 1zfoA12 LYS 10 HA 0.05 0.19 0.71 -0.75 4.32 4.51 1zfoA12 LYS 10 HB2 0.26 -0.02 0.04 -0.04 1.87 2.11 1zfoA12 LYS 10 HB3 0.12 -0.01 0.12 -0.04 1.79 1.99 1zfoA12 LYS 10 HG2 0.06 0.08 -0.11 -0.04 1.46 1.44 1zfoA12 LYS 10 HG3 0.08 -0.04 -0.16 -0.04 1.46 1.31 1zfoA12 LYS 10 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1zfoA12 LYS 10 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 1zfoA12 LYS 10 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1zfoA12 LYS 10 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1zfoA12 ILE 11 H 0.04 0.10 0.13 -0.55 8.25 7.97 1zfoA12 ILE 11 HA -0.10 0.27 0.62 -0.75 4.18 4.21 1zfoA12 ILE 11 HB -0.06 -0.02 0.12 -0.04 1.89 1.89 1zfoA12 ILE 11 HG12 -0.24 0.04 0.00 -0.04 1.49 1.25 1zfoA12 ILE 11 HG13 -0.13 0.07 -0.01 -0.04 1.21 1.11 1zfoA12 ILE 11 HG23 -0.34 -0.02 -0.24 -0.04 0.93 0.29 1zfoA12 ILE 11 HD13 -0.17 -0.01 -0.04 -0.04 0.88 0.62 1zfoA12 VAL 12 H -0.21 0.37 -0.02 -0.55 8.24 7.83 1zfoA12 VAL 12 HA -0.06 0.08 0.69 -0.75 4.13 4.09 1zfoA12 VAL 12 HB -0.25 0.03 -0.10 -0.04 2.12 1.76 1zfoA12 VAL 12 HG13 -0.13 0.02 -0.28 -0.04 0.97 0.54 1zfoA12 VAL 12 HG23 -0.30 -0.02 -0.55 -0.04 0.95 0.04 1zfoA12 TYR 13 H 0.29 0.11 -0.00 -0.55 8.29 8.14 1zfoA12 TYR 13 HA -0.05 0.18 0.52 -0.75 4.56 4.46 1zfoA12 TYR 13 HB2 0.03 -0.03 0.05 -0.04 3.06 3.07 1zfoA12 TYR 13 HB3 0.00 -0.00 0.05 -0.04 2.98 2.99 1zfoA12 TYR 13 HD2 0.03 -0.00 -0.02 -0.04 7.15 7.12 1zfoA12 TYR 13 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1zfoA12 PRO 14 HA 0.00 0.15 0.27 -0.51 4.44 4.35 1zfoA12 PRO 14 HB2 0.02 0.07 0.05 -0.04 2.28 2.39 1zfoA12 PRO 14 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 1zfoA12 PRO 14 HG2 0.06 0.00 0.11 -0.04 2.03 2.16 1zfoA12 PRO 14 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 1zfoA12 PRO 14 HD2 0.17 0.07 0.22 -0.04 3.68 4.10 1zfoA12 PRO 14 HD3 -0.03 0.21 0.25 -0.04 3.65 4.04 1zfoA12 THR 15 H 0.09 0.09 -0.20 -0.55 8.28 7.72 1zfoA12 THR 15 HA 0.05 0.12 0.43 -0.75 4.39 4.23 1zfoA12 THR 15 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 1zfoA12 THR 15 HG23 0.05 -0.03 -0.15 -0.04 1.22 1.05 1zfoA12 GLU 16 H 0.10 0.32 -0.56 -0.55 8.60 7.91 1zfoA12 GLU 16 HA 0.10 0.15 0.73 -0.75 4.29 4.52 1zfoA12 GLU 16 HB2 0.18 -0.03 0.05 -0.04 2.09 2.25 1zfoA12 GLU 16 HB3 0.15 -0.09 -0.16 -0.04 1.99 1.85 1zfoA12 GLU 16 HG2 0.13 0.16 -0.09 -0.04 2.34 2.50 1zfoA12 GLU 16 HG3 0.21 -0.08 -0.04 -0.04 2.34 2.39 1zfoA12 LYS 17 H 0.06 0.16 -0.02 -0.55 8.42 8.07 1zfoA12 LYS 17 HA 0.10 -0.04 0.45 -0.75 4.32 4.07 1zfoA12 LYS 17 HB2 0.07 0.05 0.17 -0.04 1.87 2.12 1zfoA12 LYS 17 HB3 0.21 0.13 0.01 -0.04 1.79 2.10 1zfoA12 LYS 17 HG2 -0.15 -0.07 -0.07 -0.04 1.46 1.13 1zfoA12 LYS 17 HG3 -0.09 0.05 -0.40 -0.04 1.46 0.98 1zfoA12 LYS 17 HD2 -0.07 -0.07 -0.02 -0.04 1.69 1.49 1zfoA12 LYS 17 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 1zfoA12 LYS 17 HE2 -0.88 -0.05 -0.00 -0.04 2.99 2.01 1zfoA12 LYS 17 HE3 -0.32 0.23 -0.02 -0.04 2.99 2.84 1zfoA12 VAL 18 H 0.14 0.25 0.30 -0.55 8.24 8.38 1zfoA12 VAL 18 HA 0.06 0.12 0.66 -0.75 4.13 4.22 1zfoA12 VAL 18 HB 0.00 0.04 0.07 -0.04 2.12 2.19 1zfoA12 VAL 18 HG13 0.13 0.05 -0.17 -0.04 0.97 0.93 1zfoA12 VAL 18 HG23 0.19 -0.05 -0.21 -0.04 0.95 0.84 1zfoA12 ASN 19 H -0.03 0.24 0.15 -0.55 8.53 8.35 1zfoA12 ASN 19 HA -0.09 0.13 0.52 -0.75 4.76 4.56 1zfoA12 ASN 19 HB2 -0.09 0.05 -0.10 -0.04 2.88 2.71 1zfoA12 ASN 19 HB3 -0.05 0.05 0.06 -0.04 2.79 2.80 1zfoA12 ASN 19 HD21 0.02 0.10 -0.22 -0.04 7.03 6.89 1zfoA12 ASN 19 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 1zfoA12 CYS 20 H -0.15 0.30 0.06 -0.55 8.50 8.16 1zfoA12 CYS 20 HA -0.29 0.17 0.49 -0.75 4.58 4.20 1zfoA12 CYS 20 HB2 0.15 0.12 0.02 -0.04 2.97 3.22 1zfoA12 CYS 20 HB3 -0.52 -0.12 0.18 -0.04 2.97 2.47 1zfoA12 LEU 21 H -0.03 0.14 0.12 -0.55 8.37 8.05 1zfoA12 LEU 21 HA -0.01 0.08 0.30 -0.75 4.35 3.97 1zfoA12 LEU 21 HB2 0.11 -0.09 0.18 -0.04 1.64 1.80 1zfoA12 LEU 21 HB3 0.04 0.08 0.04 -0.04 1.64 1.75 1zfoA12 LEU 21 HG 0.04 0.04 0.07 -0.04 1.64 1.75 1zfoA12 LEU 21 HD13 0.10 0.00 0.08 -0.04 0.93 1.08 1zfoA12 LEU 21 HD23 0.08 0.01 0.03 -0.04 0.89 0.97 1zfoA12 ASP 22 H 0.02 -0.01 0.02 -0.55 8.40 7.89 1zfoA12 ASP 22 HA -0.13 0.21 0.59 -0.75 4.63 4.53 1zfoA12 ASP 22 HB2 -0.03 -0.05 -0.03 -0.04 2.71 2.57 1zfoA12 ASP 22 HB3 -0.06 0.00 0.16 -0.04 2.70 2.76 1zfoA12 LYS 23 H -0.07 0.11 -0.07 -0.55 8.42 7.84 1zfoA12 LYS 23 HA -0.25 0.23 0.88 -0.75 4.32 4.42 1zfoA12 LYS 23 HB2 -0.58 0.05 -0.10 -0.04 1.87 1.20 1zfoA12 LYS 23 HB3 -0.21 0.09 0.03 -0.04 1.79 1.66 1zfoA12 LYS 23 HG2 0.35 -0.13 -0.01 -0.04 1.46 1.64 1zfoA12 LYS 23 HG3 0.26 0.09 -0.04 -0.04 1.46 1.73 1zfoA12 LYS 23 HD2 0.00 -0.04 -0.30 -0.04 1.69 1.31 1zfoA12 LYS 23 HD3 0.13 -0.04 -0.02 -0.04 1.68 1.70 1zfoA12 LYS 23 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1zfoA12 LYS 23 HE3 0.10 0.03 -0.03 -0.04 2.99 3.06 1zfoA12 PHE 24 H -0.24 0.24 0.19 -0.55 8.34 7.97 1zfoA12 PHE 24 HA -0.06 0.19 0.52 -0.75 4.62 4.52 1zfoA12 PHE 24 HB2 -0.21 0.01 -0.01 -0.04 3.15 2.91 1zfoA12 PHE 24 HB3 -0.14 0.03 -0.08 -0.04 3.06 2.83 1zfoA12 PHE 24 HD2 -0.08 0.05 0.01 -0.04 7.28 7.21 1zfoA12 PHE 24 HE2 -0.05 0.03 -0.02 -0.04 7.38 7.30 1zfoA12 PHE 24 HZ -0.04 0.01 -0.03 -0.04 7.32 7.22 1zfoA12 TRP 25 H 0.27 0.36 0.16 -0.55 7.97 8.22 1zfoA12 TRP 25 HA 0.02 -0.06 0.72 -0.75 4.62 4.54 1zfoA12 TRP 25 HB2 0.09 0.13 -0.13 -0.04 3.23 3.28 1zfoA12 TRP 25 HB3 0.14 -0.08 -0.10 -0.04 3.23 3.14 1zfoA12 TRP 25 HD1 -0.16 0.06 -0.25 -0.04 7.22 6.83 1zfoA12 TRP 25 HE1 -0.10 -0.02 -0.25 -0.04 10.20 9.79 1zfoA12 TRP 25 HE3 0.15 -0.04 -0.41 -0.04 7.59 7.25 1zfoA12 TRP 25 HZ2 0.16 -0.03 -0.06 -0.04 7.44 7.47 1zfoA12 TRP 25 HZ3 0.08 0.15 -0.27 -0.04 7.13 7.05 1zfoA12 TRP 25 HH2 0.09 0.06 -0.04 -0.04 7.19 7.26 1zfoA12 HIS 26 H 0.24 0.03 0.12 -0.55 8.41 8.26 1zfoA12 HIS 26 HA 0.16 0.32 0.83 -0.75 4.63 5.18 1zfoA12 HIS 26 HB2 0.15 -0.06 0.03 -0.04 3.26 3.35 1zfoA12 HIS 26 HB3 0.11 -0.01 0.09 -0.04 3.20 3.36 1zfoA12 HIS 26 HD2 0.10 0.02 0.07 -0.04 6.97 7.12 1zfoA12 HIS 26 HE1 0.07 0.05 -0.05 -0.04 7.75 7.77 1zfoA12 LYS 27 H 0.23 0.25 0.17 -0.55 8.42 8.51 1zfoA12 LYS 27 HA 0.13 0.12 0.38 -0.75 4.32 4.20 1zfoA12 LYS 27 HB2 0.11 0.10 0.17 -0.04 1.87 2.21 1zfoA12 LYS 27 HB3 0.12 -0.11 0.16 -0.04 1.79 1.92 1zfoA12 LYS 27 HG2 0.07 0.03 -0.23 -0.04 1.46 1.29 1zfoA12 LYS 27 HG3 0.07 0.04 0.02 -0.04 1.46 1.55 1zfoA12 LYS 27 HD2 0.05 0.04 0.02 -0.04 1.69 1.76 1zfoA12 LYS 27 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 1zfoA12 LYS 27 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 1zfoA12 LYS 27 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 1zfoA12 ALA 28 H 0.15 0.05 -0.14 -0.55 8.40 7.92 1zfoA12 ALA 28 HA 0.07 0.22 0.52 -0.75 4.34 4.41 1zfoA12 ALA 28 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1zfoA12 CYS 29 H 0.25 0.28 -0.52 -0.55 8.50 7.97 1zfoA12 CYS 29 HA 0.19 0.22 0.72 -0.75 4.58 4.96 1zfoA12 CYS 29 HB2 0.42 -0.25 0.16 -0.04 2.97 3.26 1zfoA12 CYS 29 HB3 0.45 -0.07 0.06 -0.04 2.97 3.37 1zfoA12 PHE 30 H 0.23 0.31 -0.17 -0.55 8.34 8.16 1zfoA12 PHE 30 HA -1.29 0.04 0.08 -0.75 4.62 2.69 1zfoA12 PHE 30 HB2 -0.45 -0.04 -0.03 -0.04 3.15 2.59 1zfoA12 PHE 30 HB3 -0.26 0.12 0.03 -0.04 3.06 2.91 1zfoA12 PHE 30 HD2 -1.52 0.01 -0.02 -0.04 7.28 5.72 1zfoA12 PHE 30 HE2 -0.31 -0.01 0.02 -0.04 7.38 7.03 1zfoA12 PHE 30 HZ -0.18 -0.02 0.04 -0.04 7.32 7.11