============================================================================= 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 3 0.840 3.585 -8.113 -4.640 -99.200 -91.000 HIS 6 0.900 9.690 4.413 -0.300 -99.200 -91.000 PHE 7 1.000 0.552 8.168 -2.043 -99.200 -91.000 PHE 14 1.000 0.780 -3.859 2.010 -99.200 -91.000 HIS 23 0.900 -1.379 0.637 1.972 -99.200 -91.000 HIS 27 0.900 -1.684 5.267 0.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ab7A1 MET 1 HA 0.01 -0.01 0.22 -0.75 4.52 3.99 2ab7A1 MET 1 HB2 -0.13 -0.04 0.13 -0.04 2.15 2.07 2ab7A1 MET 1 HB3 -0.07 0.01 0.03 -0.04 2.03 1.96 2ab7A1 MET 1 HG2 -0.01 0.01 0.05 -0.04 2.63 2.63 2ab7A1 MET 1 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.54 2ab7A1 MET 1 HE3 -0.00 0.00 0.02 -0.04 2.10 2.07 2ab7A1 VAL 2 H -0.36 0.18 0.13 -0.55 8.24 7.64 2ab7A1 VAL 2 HA -0.07 0.27 0.99 -0.75 4.13 4.58 2ab7A1 VAL 2 HB -0.07 -0.00 -0.11 -0.04 2.12 1.90 2ab7A1 VAL 2 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.76 2ab7A1 VAL 2 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 2ab7A1 TYR 3 H 0.13 0.71 0.32 -0.55 8.29 8.90 2ab7A1 TYR 3 HA 0.07 0.13 0.77 -0.75 4.56 4.78 2ab7A1 TYR 3 HB2 0.22 -0.08 -0.06 -0.04 3.06 3.10 2ab7A1 TYR 3 HB3 0.14 0.01 -0.08 -0.04 2.98 3.01 2ab7A1 TYR 3 HD2 0.08 0.00 -0.29 -0.04 7.15 6.90 2ab7A1 TYR 3 HE2 0.03 0.08 -0.28 -0.04 6.85 6.64 2ab7A1 VAL 4 H 0.11 0.24 0.06 -0.55 8.24 8.11 2ab7A1 VAL 4 HA -0.09 0.28 0.90 -0.75 4.13 4.46 2ab7A1 VAL 4 HB 0.05 0.01 0.08 -0.04 2.12 2.22 2ab7A1 VAL 4 HG13 -0.05 -0.00 -0.35 -0.04 0.97 0.53 2ab7A1 VAL 4 HG23 -0.04 0.00 -0.20 -0.04 0.95 0.67 2ab7A1 CYS 5 H -0.10 0.82 0.14 -0.55 8.50 8.81 2ab7A1 CYS 5 HA 0.21 0.13 0.52 -0.75 4.58 4.69 2ab7A1 CYS 5 HB2 0.33 0.02 0.07 -0.04 2.97 3.35 2ab7A1 CYS 5 HB3 -0.01 -0.03 0.25 -0.04 2.97 3.13 2ab7A1 HIS 6 H 0.21 0.69 -0.21 -0.55 8.41 8.55 2ab7A1 HIS 6 HA 0.07 0.19 0.35 -0.75 4.63 4.49 2ab7A1 HIS 6 HB2 0.02 -0.05 -0.03 -0.04 3.26 3.17 2ab7A1 HIS 6 HB3 0.04 0.01 0.13 -0.04 3.20 3.34 2ab7A1 HIS 6 HD2 0.02 0.26 -0.10 -0.04 6.97 7.11 2ab7A1 HIS 6 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 2ab7A1 PHE 7 H 0.35 0.27 -0.66 -0.55 8.34 7.75 2ab7A1 PHE 7 HA 0.00 0.11 0.49 -0.75 4.62 4.47 2ab7A1 PHE 7 HB2 -0.08 0.06 0.02 -0.04 3.15 3.11 2ab7A1 PHE 7 HB3 -0.07 -0.21 0.02 -0.04 3.06 2.75 2ab7A1 PHE 7 HD2 -0.18 -0.03 0.01 -0.04 7.28 7.03 2ab7A1 PHE 7 HE2 -0.11 0.05 0.00 -0.04 7.38 7.28 2ab7A1 PHE 7 HZ -0.09 0.04 0.01 -0.04 7.32 7.25 2ab7A1 GLU 8 H -1.25 0.14 0.10 -0.55 8.60 7.04 2ab7A1 GLU 8 HA -0.20 0.13 0.25 -0.75 4.29 3.71 2ab7A1 GLU 8 HB2 -0.80 -0.01 0.08 -0.04 2.09 1.32 2ab7A1 GLU 8 HB3 -0.30 0.04 0.19 -0.04 1.99 1.88 2ab7A1 GLU 8 HG2 -0.27 0.05 0.05 -0.04 2.34 2.12 2ab7A1 GLU 8 HG3 -0.63 -0.05 0.11 -0.04 2.34 1.72 2ab7A1 ASN 9 H 0.00 0.23 -0.99 -0.55 8.53 7.23 2ab7A1 ASN 9 HA 0.03 0.10 0.43 -0.75 4.76 4.57 2ab7A1 ASN 9 HB2 0.01 0.12 -0.08 -0.04 2.88 2.90 2ab7A1 ASN 9 HB3 0.17 -0.08 -0.11 -0.04 2.79 2.73 2ab7A1 ASN 9 HD21 0.16 -0.03 -0.25 -0.04 7.03 6.87 2ab7A1 ASN 9 HD22 0.09 -0.02 -0.07 -0.04 7.74 7.70 2ab7A1 CYS 10 H 0.30 -0.12 -0.06 -0.55 8.50 8.07 2ab7A1 CYS 10 HA 0.18 0.13 0.58 -0.75 4.58 4.71 2ab7A1 CYS 10 HB2 0.47 0.02 0.12 -0.04 2.97 3.54 2ab7A1 CYS 10 HB3 0.40 -0.02 0.14 -0.04 2.97 3.45 2ab7A1 GLY 11 H 0.09 0.01 0.22 -0.55 8.43 8.20 2ab7A1 GLY 11 HA2 -0.11 0.01 0.27 -0.51 4.01 3.67 2ab7A1 GLY 11 HA3 -0.14 0.09 0.26 -0.51 4.01 3.71 2ab7A1 ARG 12 H -0.09 0.26 0.11 -0.55 8.46 8.19 2ab7A1 ARG 12 HA -0.29 0.14 0.60 -0.75 4.34 4.04 2ab7A1 ARG 12 HB2 -0.63 -0.03 0.18 -0.04 1.90 1.37 2ab7A1 ARG 12 HB3 -0.88 0.09 -0.03 -0.04 1.80 0.94 2ab7A1 ARG 12 HG2 -0.12 0.06 -0.00 -0.04 1.67 1.56 2ab7A1 ARG 12 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 2ab7A1 ARG 12 HD2 0.11 -0.00 0.03 -0.04 3.22 3.32 2ab7A1 ARG 12 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 2ab7A1 SER 13 H -0.38 0.19 0.24 -0.55 8.46 7.96 2ab7A1 SER 13 HA -0.32 0.16 0.85 -0.75 4.49 4.43 2ab7A1 SER 13 HB2 -0.15 0.03 0.05 -0.04 3.95 3.84 2ab7A1 SER 13 HB3 -0.16 -0.01 0.10 -0.04 3.93 3.82 2ab7A1 PHE 14 H -0.01 0.69 0.43 -0.55 8.34 8.89 2ab7A1 PHE 14 HA 0.03 0.12 0.82 -0.75 4.62 4.83 2ab7A1 PHE 14 HB2 0.13 0.03 0.01 -0.04 3.15 3.28 2ab7A1 PHE 14 HB3 0.05 -0.11 0.05 -0.04 3.06 3.01 2ab7A1 PHE 14 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.14 2ab7A1 PHE 14 HE2 -0.21 -0.01 -0.05 -0.04 7.38 7.07 2ab7A1 PHE 14 HZ -0.70 -0.00 -0.03 -0.04 7.32 6.55 2ab7A1 ASN 15 H 0.22 0.13 0.19 -0.55 8.53 8.53 2ab7A1 ASN 15 HA 0.16 0.32 0.88 -0.75 4.76 5.37 2ab7A1 ASN 15 HB2 0.09 -0.04 0.01 -0.04 2.88 2.89 2ab7A1 ASN 15 HB3 0.09 -0.03 0.11 -0.04 2.79 2.92 2ab7A1 ASN 15 HD21 0.06 -0.05 0.11 -0.04 7.03 7.11 2ab7A1 ASN 15 HD22 0.04 -0.01 0.07 -0.04 7.74 7.80 2ab7A1 ASP 16 H 0.22 0.10 -0.02 -0.55 8.40 8.15 2ab7A1 ASP 16 HA 0.19 0.23 0.41 -0.75 4.63 4.71 2ab7A1 ASP 16 HB2 -0.02 -0.14 0.07 -0.04 2.71 2.58 2ab7A1 ASP 16 HB3 0.05 0.26 0.14 -0.04 2.70 3.11 2ab7A1 ARG 17 H -0.27 0.30 0.08 -0.55 8.46 8.02 2ab7A1 ARG 17 HA -0.69 0.08 0.35 -0.75 4.34 3.31 2ab7A1 ARG 17 HB2 -0.22 0.03 0.12 -0.04 1.90 1.80 2ab7A1 ARG 17 HB3 -0.22 0.04 -0.03 -0.04 1.80 1.54 2ab7A1 ARG 17 HG2 -0.92 -0.01 -0.01 -0.04 1.67 0.70 2ab7A1 ARG 17 HG3 -0.26 0.08 0.01 -0.04 1.67 1.46 2ab7A1 ARG 17 HD2 -0.06 0.05 -0.02 -0.04 3.22 3.16 2ab7A1 ARG 17 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.09 2ab7A1 ARG 18 H -0.14 0.12 -0.25 -0.55 8.46 7.64 2ab7A1 ARG 18 HA -0.12 0.10 0.35 -0.75 4.34 3.92 2ab7A1 ARG 18 HB2 -0.08 0.04 0.07 -0.04 1.90 1.88 2ab7A1 ARG 18 HB3 -0.08 -0.00 0.02 -0.04 1.80 1.70 2ab7A1 ARG 18 HG2 -0.09 0.01 -0.15 -0.04 1.67 1.40 2ab7A1 ARG 18 HG3 -0.07 0.02 0.01 -0.04 1.67 1.59 2ab7A1 ARG 18 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 2ab7A1 ARG 18 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 2ab7A1 LYS 19 H -0.18 0.19 -0.21 -0.55 8.42 7.67 2ab7A1 LYS 19 HA -0.31 0.09 0.40 -0.75 4.32 3.74 2ab7A1 LYS 19 HB2 -0.22 0.07 0.16 -0.04 1.87 1.85 2ab7A1 LYS 19 HB3 -0.99 0.04 0.01 -0.04 1.79 0.81 2ab7A1 LYS 19 HG2 0.01 -0.02 0.07 -0.04 1.46 1.48 2ab7A1 LYS 19 HG3 -0.15 0.05 0.06 -0.04 1.46 1.38 2ab7A1 LYS 19 HD2 -0.09 0.03 -0.06 -0.04 1.69 1.53 2ab7A1 LYS 19 HD3 -0.09 -0.10 0.01 -0.04 1.68 1.46 2ab7A1 LYS 19 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2ab7A1 LYS 19 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.99 2ab7A1 LEU 20 H -0.34 0.29 -0.39 -0.55 8.37 7.39 2ab7A1 LEU 20 HA -0.34 0.07 0.54 -0.75 4.35 3.87 2ab7A1 LEU 20 HB2 0.06 -0.01 -0.02 -0.04 1.64 1.63 2ab7A1 LEU 20 HB3 -0.18 0.13 0.14 -0.04 1.64 1.68 2ab7A1 LEU 20 HG 0.03 0.03 -0.21 -0.04 1.64 1.44 2ab7A1 LEU 20 HD13 0.29 -0.01 -0.05 -0.04 0.93 1.12 2ab7A1 LEU 20 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.86 2ab7A1 ASN 21 H -0.18 0.61 0.06 -0.55 8.53 8.47 2ab7A1 ASN 21 HA -0.07 0.03 0.39 -0.75 4.76 4.36 2ab7A1 ASN 21 HB2 -0.11 0.04 0.07 -0.04 2.88 2.84 2ab7A1 ASN 21 HB3 -0.10 0.05 0.07 -0.04 2.79 2.76 2ab7A1 ASN 21 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.89 2ab7A1 ASN 21 HD22 -0.05 0.00 0.00 -0.04 7.74 7.66 2ab7A1 ARG 22 H -0.17 0.16 -0.59 -0.55 8.46 7.31 2ab7A1 ARG 22 HA -0.09 0.16 0.88 -0.75 4.34 4.54 2ab7A1 ARG 22 HB2 -0.08 -0.02 0.07 -0.04 1.90 1.83 2ab7A1 ARG 22 HB3 -0.09 -0.00 0.00 -0.04 1.80 1.67 2ab7A1 ARG 22 HG2 -0.11 -0.07 -0.05 -0.04 1.67 1.40 2ab7A1 ARG 22 HG3 -0.20 0.06 0.14 -0.04 1.67 1.63 2ab7A1 ARG 22 HD2 -0.18 0.08 0.01 -0.04 3.22 3.09 2ab7A1 ARG 22 HD3 -0.08 -0.01 -0.39 -0.04 3.22 2.70 2ab7A1 HIS 23 H -0.16 0.36 -0.01 -0.55 8.41 8.06 2ab7A1 HIS 23 HA -0.13 0.05 0.55 -0.75 4.63 4.35 2ab7A1 HIS 23 HB2 -0.22 0.05 0.17 -0.04 3.26 3.22 2ab7A1 HIS 23 HB3 -0.16 0.01 0.25 -0.04 3.20 3.25 2ab7A1 HIS 23 HD2 0.15 0.01 -0.12 -0.04 6.97 6.97 2ab7A1 HIS 23 HE1 0.03 0.00 0.05 -0.04 7.75 7.79 2ab7A1 LYS 24 H -0.05 0.63 -0.15 -0.55 8.42 8.30 2ab7A1 LYS 24 HA -0.11 -0.00 0.24 -0.75 4.32 3.69 2ab7A1 LYS 24 HB2 -0.02 0.15 0.07 -0.04 1.87 2.03 2ab7A1 LYS 24 HB3 -0.06 0.07 -0.06 -0.04 1.79 1.70 2ab7A1 LYS 24 HG2 -0.03 0.00 -0.07 -0.04 1.46 1.33 2ab7A1 LYS 24 HG3 0.02 -0.04 0.00 -0.04 1.46 1.41 2ab7A1 LYS 24 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2ab7A1 LYS 24 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 2ab7A1 LYS 24 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2ab7A1 LYS 24 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2ab7A1 LYS 25 H -0.14 0.27 -0.57 -0.55 8.42 7.44 2ab7A1 LYS 25 HA -0.10 0.01 0.38 -0.75 4.32 3.85 2ab7A1 LYS 25 HB2 -0.11 0.21 0.09 -0.04 1.87 2.02 2ab7A1 LYS 25 HB3 -0.09 -0.02 0.05 -0.04 1.79 1.69 2ab7A1 LYS 25 HG2 -0.06 -0.03 0.05 -0.04 1.46 1.37 2ab7A1 LYS 25 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.33 2ab7A1 LYS 25 HD2 -0.08 0.14 0.16 -0.04 1.69 1.87 2ab7A1 LYS 25 HD3 -0.06 -0.03 0.06 -0.04 1.68 1.60 2ab7A1 LYS 25 HE2 -0.05 0.03 0.06 -0.04 2.99 2.99 2ab7A1 LYS 25 HE3 -0.05 -0.04 0.05 -0.04 2.99 2.91 2ab7A1 ILE 26 H -0.39 0.62 -0.22 -0.55 8.25 7.72 2ab7A1 ILE 26 HA -0.19 0.08 0.55 -0.75 4.18 3.87 2ab7A1 ILE 26 HB -0.39 0.02 0.17 -0.04 1.89 1.65 2ab7A1 ILE 26 HG12 -0.13 -0.01 0.14 -0.04 1.49 1.45 2ab7A1 ILE 26 HG13 -0.12 0.00 0.07 -0.04 1.21 1.12 2ab7A1 ILE 26 HG23 -1.07 -0.01 -0.04 -0.04 0.93 -0.23 2ab7A1 ILE 26 HD13 -0.05 -0.02 0.05 -0.04 0.88 0.82 2ab7A1 HIS 27 H -0.29 0.48 -0.50 -0.55 8.41 7.55 2ab7A1 HIS 27 HA -0.26 0.09 0.62 -0.75 4.63 4.33 2ab7A1 HIS 27 HB2 -0.34 0.08 0.09 -0.04 3.26 3.05 2ab7A1 HIS 27 HB3 -0.66 -0.08 0.17 -0.04 3.20 2.59 2ab7A1 HIS 27 HD2 -0.24 -0.03 -0.07 -0.04 6.97 6.58 2ab7A1 HIS 27 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2ab7A1 THR 28 H -0.08 0.41 -0.10 -0.55 8.28 7.97 2ab7A1 THR 28 HA -0.02 0.04 0.83 -0.75 4.39 4.49 2ab7A1 THR 28 HB -0.06 0.15 0.18 -0.04 4.32 4.55 2ab7A1 THR 28 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 2ab7A1 ARG 29 H -0.00 0.15 0.05 -0.55 8.46 8.10 2ab7A1 ARG 29 HA 0.00 0.03 0.17 -0.75 4.34 3.79 2ab7A1 ARG 29 HB2 -0.01 -0.02 -0.25 -0.04 1.90 1.57 2ab7A1 ARG 29 HB3 -0.01 0.09 0.13 -0.04 1.80 1.97 2ab7A1 ARG 29 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.63 2ab7A1 ARG 29 HG3 -0.00 0.00 0.00 -0.04 1.67 1.63 2ab7A1 ARG 29 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2ab7A1 ARG 29 HD3 0.00 -0.01 0.04 -0.04 3.22 3.22