============================================================================= 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 -1.243 6.309 4.942 -99.200 -91.000 HIS 6 0.900 10.018 -0.864 3.765 -99.200 -91.000 PHE 7 1.000 2.094 -7.746 3.546 -99.200 -91.000 PHE 14 1.000 2.164 2.292 -3.314 -99.200 -91.000 HIS 23 0.900 0.110 -2.029 -4.072 -99.200 -91.000 HIS 27 0.900 0.320 -6.047 -1.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ab3A1 MET 1 HA -0.04 -0.03 0.19 -0.75 4.52 3.89 2ab3A1 MET 1 HB2 0.10 -0.06 -0.00 -0.04 2.15 2.14 2ab3A1 MET 1 HB3 -0.37 0.10 -0.05 -0.04 2.03 1.67 2ab3A1 MET 1 HG2 -0.03 0.02 0.01 -0.04 2.63 2.59 2ab3A1 MET 1 HG3 -0.06 0.01 0.05 -0.04 2.56 2.51 2ab3A1 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 2ab3A1 VAL 2 H -0.13 0.11 0.07 -0.55 8.24 7.74 2ab3A1 VAL 2 HA 0.07 0.06 0.60 -0.75 4.13 4.10 2ab3A1 VAL 2 HB -0.08 -0.01 0.05 -0.04 2.12 2.04 2ab3A1 VAL 2 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 2ab3A1 VAL 2 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 2ab3A1 TYR 3 H 0.26 0.58 0.28 -0.55 8.29 8.86 2ab3A1 TYR 3 HA 0.05 0.15 0.69 -0.75 4.56 4.70 2ab3A1 TYR 3 HB2 0.13 -0.02 -0.01 -0.04 3.06 3.12 2ab3A1 TYR 3 HB3 0.10 -0.01 -0.01 -0.04 2.98 3.02 2ab3A1 TYR 3 HD2 0.06 0.00 -0.22 -0.04 7.15 6.95 2ab3A1 TYR 3 HE2 0.04 0.02 -0.07 -0.04 6.85 6.79 2ab3A1 VAL 4 H 0.18 0.23 0.11 -0.55 8.24 8.21 2ab3A1 VAL 4 HA -0.05 0.07 1.06 -0.75 4.13 4.46 2ab3A1 VAL 4 HB 0.04 0.00 -0.10 -0.04 2.12 2.02 2ab3A1 VAL 4 HG13 0.10 -0.00 0.08 -0.04 0.97 1.11 2ab3A1 VAL 4 HG23 0.11 0.01 -0.14 -0.04 0.95 0.88 2ab3A1 CYS 5 H -0.20 0.33 0.08 -0.55 8.50 8.16 2ab3A1 CYS 5 HA 0.20 0.11 0.60 -0.75 4.58 4.73 2ab3A1 CYS 5 HB2 0.27 0.00 0.02 -0.04 2.97 3.22 2ab3A1 CYS 5 HB3 -0.06 -0.03 0.12 -0.04 2.97 2.96 2ab3A1 HIS 6 H 0.20 0.60 -0.32 -0.55 8.41 8.35 2ab3A1 HIS 6 HA 0.02 0.04 0.40 -0.75 4.63 4.34 2ab3A1 HIS 6 HB2 0.03 0.05 0.04 -0.04 3.26 3.34 2ab3A1 HIS 6 HB3 0.04 0.01 0.06 -0.04 3.20 3.26 2ab3A1 HIS 6 HD2 -0.01 -0.01 0.10 -0.04 6.97 7.00 2ab3A1 HIS 6 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 2ab3A1 PHE 7 H 0.28 0.14 -0.94 -0.55 8.34 7.27 2ab3A1 PHE 7 HA 0.03 0.10 0.39 -0.75 4.62 4.39 2ab3A1 PHE 7 HB2 0.05 0.00 0.00 -0.04 3.15 3.16 2ab3A1 PHE 7 HB3 -0.13 -0.01 -0.09 -0.04 3.06 2.80 2ab3A1 PHE 7 HD2 -0.14 -0.03 -0.12 -0.04 7.28 6.95 2ab3A1 PHE 7 HE2 -0.06 0.04 -0.02 -0.04 7.38 7.29 2ab3A1 PHE 7 HZ -0.03 0.04 0.01 -0.04 7.32 7.30 2ab3A1 GLU 8 H -0.70 0.18 0.13 -0.55 8.60 7.66 2ab3A1 GLU 8 HA -0.08 0.11 0.26 -0.75 4.29 3.83 2ab3A1 GLU 8 HB2 -0.40 0.02 0.15 -0.04 2.09 1.81 2ab3A1 GLU 8 HB3 -0.14 0.04 0.21 -0.04 1.99 2.06 2ab3A1 GLU 8 HG2 -0.33 -0.04 0.12 -0.04 2.34 2.04 2ab3A1 GLU 8 HG3 -0.26 0.02 0.08 -0.04 2.34 2.14 2ab3A1 ASN 9 H 0.09 0.43 -0.22 -0.55 8.53 8.29 2ab3A1 ASN 9 HA 0.06 0.11 0.43 -0.75 4.76 4.60 2ab3A1 ASN 9 HB2 0.09 0.08 -0.21 -0.04 2.88 2.80 2ab3A1 ASN 9 HB3 0.00 -0.03 -0.13 -0.04 2.79 2.59 2ab3A1 ASN 9 HD21 0.14 0.01 -0.00 -0.04 7.03 7.14 2ab3A1 ASN 9 HD22 0.13 -0.01 0.06 -0.04 7.74 7.88 2ab3A1 CYS 10 H 0.09 0.28 0.20 -0.55 8.50 8.52 2ab3A1 CYS 10 HA 0.14 0.17 0.79 -0.75 4.58 4.93 2ab3A1 CYS 10 HB2 0.42 0.00 -0.29 -0.04 2.97 3.06 2ab3A1 CYS 10 HB3 0.21 0.09 0.26 -0.04 2.97 3.49 2ab3A1 GLY 11 H 0.03 0.25 0.26 -0.55 8.43 8.42 2ab3A1 GLY 11 HA2 -0.31 -0.02 0.33 -0.51 4.01 3.50 2ab3A1 GLY 11 HA3 -0.16 0.06 0.49 -0.51 4.01 3.88 2ab3A1 ARG 12 H -0.14 0.23 -0.17 -0.55 8.46 7.82 2ab3A1 ARG 12 HA -0.24 0.19 0.70 -0.75 4.34 4.24 2ab3A1 ARG 12 HB2 -0.42 -0.05 -0.03 -0.04 1.90 1.35 2ab3A1 ARG 12 HB3 -0.61 0.01 0.01 -0.04 1.80 1.16 2ab3A1 ARG 12 HG2 -0.07 0.20 -0.27 -0.04 1.67 1.49 2ab3A1 ARG 12 HG3 -0.03 -0.00 -0.04 -0.04 1.67 1.56 2ab3A1 ARG 12 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2ab3A1 ARG 12 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2ab3A1 SER 13 H -0.41 0.29 0.18 -0.55 8.46 7.97 2ab3A1 SER 13 HA -0.34 0.03 0.91 -0.75 4.49 4.33 2ab3A1 SER 13 HB2 -0.08 0.01 -0.04 -0.04 3.95 3.81 2ab3A1 SER 13 HB3 -0.11 0.04 -0.12 -0.04 3.93 3.71 2ab3A1 PHE 14 H -0.05 0.77 0.33 -0.55 8.34 8.84 2ab3A1 PHE 14 HA 0.01 0.13 0.90 -0.75 4.62 4.91 2ab3A1 PHE 14 HB2 0.06 0.00 0.09 -0.04 3.15 3.26 2ab3A1 PHE 14 HB3 0.01 -0.03 -0.01 -0.04 3.06 3.00 2ab3A1 PHE 14 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.15 2ab3A1 PHE 14 HE2 -0.13 0.02 -0.06 -0.04 7.38 7.16 2ab3A1 PHE 14 HZ -0.98 0.05 -0.07 -0.04 7.32 6.28 2ab3A1 ASN 15 H 0.13 0.22 0.10 -0.55 8.53 8.44 2ab3A1 ASN 15 HA 0.07 0.05 0.41 -0.75 4.76 4.54 2ab3A1 ASN 15 HB2 0.06 0.02 0.13 -0.04 2.88 3.04 2ab3A1 ASN 15 HB3 0.04 0.04 0.19 -0.04 2.79 3.02 2ab3A1 ASN 15 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 2ab3A1 ASN 15 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 2ab3A1 ASP 16 H 0.18 0.34 -0.67 -0.55 8.40 7.70 2ab3A1 ASP 16 HA 0.10 0.28 0.55 -0.75 4.63 4.81 2ab3A1 ASP 16 HB2 0.05 0.21 -0.10 -0.04 2.71 2.83 2ab3A1 ASP 16 HB3 0.06 -0.11 -0.05 -0.04 2.70 2.56 2ab3A1 ARG 17 H 0.14 0.29 0.22 -0.55 8.46 8.56 2ab3A1 ARG 17 HA 0.10 0.05 0.51 -0.75 4.34 4.25 2ab3A1 ARG 17 HB2 0.28 0.22 0.16 -0.04 1.90 2.53 2ab3A1 ARG 17 HB3 0.08 -0.03 0.14 -0.04 1.80 1.94 2ab3A1 ARG 17 HG2 -0.10 -0.11 -0.02 -0.04 1.67 1.40 2ab3A1 ARG 17 HG3 -0.06 0.04 0.02 -0.04 1.67 1.63 2ab3A1 ARG 17 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 2ab3A1 ARG 17 HD3 0.07 0.06 0.00 -0.04 3.22 3.31 2ab3A1 ARG 18 H 0.03 0.13 -0.09 -0.55 8.46 7.98 2ab3A1 ARG 18 HA -0.03 0.10 0.40 -0.75 4.34 4.05 2ab3A1 ARG 18 HB2 0.00 0.01 0.11 -0.04 1.90 1.99 2ab3A1 ARG 18 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.77 2ab3A1 ARG 18 HG2 -0.02 0.02 0.03 -0.04 1.67 1.67 2ab3A1 ARG 18 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 2ab3A1 ARG 18 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.09 2ab3A1 ARG 18 HD3 -0.04 -0.06 0.11 -0.04 3.22 3.18 2ab3A1 LYS 19 H -0.01 0.06 -0.41 -0.55 8.42 7.51 2ab3A1 LYS 19 HA -0.18 0.10 0.37 -0.75 4.32 3.86 2ab3A1 LYS 19 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 2ab3A1 LYS 19 HB3 -0.31 0.03 -0.01 -0.04 1.79 1.46 2ab3A1 LYS 19 HG2 -0.12 0.06 -0.00 -0.04 1.46 1.35 2ab3A1 LYS 19 HG3 -0.06 -0.04 -0.06 -0.04 1.46 1.26 2ab3A1 LYS 19 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.57 2ab3A1 LYS 19 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 2ab3A1 LYS 19 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2ab3A1 LYS 19 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2ab3A1 LEU 20 H -0.00 0.36 -0.18 -0.55 8.37 8.00 2ab3A1 LEU 20 HA -0.02 0.09 0.67 -0.75 4.35 4.34 2ab3A1 LEU 20 HB2 0.37 0.00 0.05 -0.04 1.64 2.02 2ab3A1 LEU 20 HB3 0.01 0.09 0.15 -0.04 1.64 1.84 2ab3A1 LEU 20 HG 0.10 -0.05 -0.10 -0.04 1.64 1.56 2ab3A1 LEU 20 HD13 0.32 -0.02 -0.21 -0.04 0.93 0.98 2ab3A1 LEU 20 HD23 -0.28 0.02 -0.11 -0.04 0.89 0.48 2ab3A1 ASN 21 H -0.08 0.75 0.04 -0.55 8.53 8.69 2ab3A1 ASN 21 HA -0.09 0.02 0.29 -0.75 4.76 4.22 2ab3A1 ASN 21 HB2 -0.10 0.08 0.11 -0.04 2.88 2.93 2ab3A1 ASN 21 HB3 -0.07 0.04 0.12 -0.04 2.79 2.84 2ab3A1 ASN 21 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.88 2ab3A1 ASN 21 HD22 -0.05 0.00 -0.03 -0.04 7.74 7.62 2ab3A1 ARG 22 H -0.10 0.49 -0.19 -0.55 8.46 8.11 2ab3A1 ARG 22 HA -0.09 0.05 0.44 -0.75 4.34 3.99 2ab3A1 ARG 22 HB2 -0.08 -0.03 0.07 -0.04 1.90 1.82 2ab3A1 ARG 22 HB3 -0.08 0.00 0.10 -0.04 1.80 1.79 2ab3A1 ARG 22 HG2 -0.10 -0.09 -0.05 -0.04 1.67 1.39 2ab3A1 ARG 22 HG3 -0.15 0.04 0.06 -0.04 1.67 1.58 2ab3A1 ARG 22 HD2 -0.19 0.04 -0.06 -0.04 3.22 2.97 2ab3A1 ARG 22 HD3 -0.10 0.00 -0.40 -0.04 3.22 2.67 2ab3A1 HIS 23 H -0.11 0.20 -0.57 -0.55 8.41 7.38 2ab3A1 HIS 23 HA -0.21 0.09 0.61 -0.75 4.63 4.36 2ab3A1 HIS 23 HB2 -0.51 0.05 0.11 -0.04 3.26 2.88 2ab3A1 HIS 23 HB3 -0.33 0.05 0.21 -0.04 3.20 3.09 2ab3A1 HIS 23 HD2 0.15 -0.03 -0.16 -0.04 6.97 6.89 2ab3A1 HIS 23 HE1 0.00 0.05 -0.01 -0.04 7.75 7.75 2ab3A1 LYS 24 H -0.10 0.78 0.06 -0.55 8.42 8.60 2ab3A1 LYS 24 HA -0.23 -0.01 0.28 -0.75 4.32 3.60 2ab3A1 LYS 24 HB2 -0.08 0.13 0.09 -0.04 1.87 1.96 2ab3A1 LYS 24 HB3 -0.09 0.00 -0.10 -0.04 1.79 1.56 2ab3A1 LYS 24 HG2 0.05 -0.03 -0.03 -0.04 1.46 1.41 2ab3A1 LYS 24 HG3 -0.03 -0.03 -0.07 -0.04 1.46 1.29 2ab3A1 LYS 24 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2ab3A1 LYS 24 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 2ab3A1 LYS 24 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.84 2ab3A1 LYS 24 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.83 2ab3A1 LYS 25 H -0.17 0.29 -0.51 -0.55 8.42 7.47 2ab3A1 LYS 25 HA -0.11 0.01 0.45 -0.75 4.32 3.92 2ab3A1 LYS 25 HB2 -0.10 0.03 0.08 -0.04 1.87 1.85 2ab3A1 LYS 25 HB3 -0.13 0.16 0.06 -0.04 1.79 1.84 2ab3A1 LYS 25 HG2 -0.08 0.08 -0.10 -0.04 1.46 1.32 2ab3A1 LYS 25 HG3 -0.07 -0.05 0.05 -0.04 1.46 1.34 2ab3A1 LYS 25 HD2 -0.07 0.04 0.01 -0.04 1.69 1.63 2ab3A1 LYS 25 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 2ab3A1 LYS 25 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 2ab3A1 LYS 25 HE3 -0.07 0.05 0.03 -0.04 2.99 2.95 2ab3A1 ILE 26 H -0.35 0.49 -0.23 -0.55 8.25 7.60 2ab3A1 ILE 26 HA -0.14 0.13 0.33 -0.75 4.18 3.75 2ab3A1 ILE 26 HB -0.39 0.09 0.20 -0.04 1.89 1.76 2ab3A1 ILE 26 HG12 -0.08 -0.03 0.11 -0.04 1.49 1.45 2ab3A1 ILE 26 HG13 -0.11 0.02 0.05 -0.04 1.21 1.13 2ab3A1 ILE 26 HG23 -0.61 -0.02 -0.04 -0.04 0.93 0.22 2ab3A1 ILE 26 HD13 -0.06 -0.01 0.05 -0.04 0.88 0.82 2ab3A1 HIS 27 H -0.25 0.34 -0.76 -0.55 8.41 7.19 2ab3A1 HIS 27 HA -0.16 0.11 0.63 -0.75 4.63 4.46 2ab3A1 HIS 27 HB2 -0.32 0.14 0.04 -0.04 3.26 3.08 2ab3A1 HIS 27 HB3 -0.57 -0.07 0.13 -0.04 3.20 2.64 2ab3A1 HIS 27 HD2 -0.19 -0.06 -0.09 -0.04 6.97 6.59 2ab3A1 HIS 27 HE1 0.12 0.10 -0.13 -0.04 7.75 7.80 2ab3A1 THR 28 H -0.07 0.41 0.04 -0.55 8.28 8.10 2ab3A1 THR 28 HA -0.03 0.09 0.70 -0.75 4.39 4.40 2ab3A1 THR 28 HB -0.06 0.05 0.16 -0.04 4.32 4.43 2ab3A1 THR 28 HG23 -0.03 -0.03 0.02 -0.04 1.22 1.14 2ab3A1 GLY 29 H -0.05 0.67 0.22 -0.55 8.43 8.73 2ab3A1 GLY 29 HA2 -0.01 0.10 0.16 -0.51 4.01 3.74 2ab3A1 GLY 29 HA3 -0.03 0.03 0.22 -0.51 4.01 3.72