============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 13 0.840 -8.746 -2.878 0.478 -99.200 -91.000 PHE 22 1.000 -1.885 0.107 4.869 -99.200 -91.000 TYR 27 0.840 -4.872 3.365 7.266 -99.200 -91.000 HIS 31 0.900 2.753 1.794 3.984 -99.200 -91.000 HIS 35 0.900 7.204 1.593 1.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en7A12 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.61 2en7A12 GLY 1 HA3 -0.00 -0.02 0.18 -0.51 4.01 3.66 2en7A12 SER 2 H -0.00 0.16 0.03 -0.55 8.46 8.10 2en7A12 SER 2 HA -0.00 0.05 0.58 -0.75 4.49 4.36 2en7A12 SER 2 HB2 -0.00 -0.00 0.19 -0.04 3.95 4.09 2en7A12 SER 2 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2en7A12 SER 3 H -0.00 0.21 0.17 -0.55 8.46 8.29 2en7A12 SER 3 HA -0.00 0.20 0.92 -0.75 4.49 4.85 2en7A12 SER 3 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2en7A12 SER 3 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.89 2en7A12 GLY 4 H -0.00 0.10 0.12 -0.55 8.43 8.09 2en7A12 GLY 4 HA2 -0.00 -0.02 0.40 -0.51 4.01 3.88 2en7A12 GLY 4 HA3 -0.00 0.23 0.51 -0.51 4.01 4.24 2en7A12 SER 5 H -0.00 0.17 0.08 -0.55 8.46 8.16 2en7A12 SER 5 HA -0.00 0.15 0.59 -0.75 4.49 4.47 2en7A12 SER 5 HB2 -0.00 0.01 0.22 -0.04 3.95 4.13 2en7A12 SER 5 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2en7A12 SER 6 H -0.00 0.49 -0.80 -0.55 8.46 7.60 2en7A12 SER 6 HA -0.00 -0.01 0.38 -0.75 4.49 4.10 2en7A12 SER 6 HB2 -0.00 0.18 -0.00 -0.04 3.95 4.08 2en7A12 SER 6 HB3 -0.00 -0.01 -0.30 -0.04 3.93 3.58 2en7A12 GLY 7 H -0.00 0.07 0.02 -0.55 8.43 7.97 2en7A12 GLY 7 HA2 -0.00 0.12 0.33 -0.51 4.01 3.95 2en7A12 GLY 7 HA3 -0.01 -0.09 0.40 -0.51 4.01 3.80 2en7A12 THR 8 H -0.01 0.01 0.10 -0.55 8.28 7.83 2en7A12 THR 8 HA -0.01 0.25 0.78 -0.75 4.39 4.66 2en7A12 THR 8 HB -0.01 0.04 0.01 -0.04 4.32 4.33 2en7A12 THR 8 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 2en7A12 GLY 9 H -0.01 0.02 0.06 -0.55 8.43 7.96 2en7A12 GLY 9 HA2 -0.01 0.02 0.22 -0.51 4.01 3.73 2en7A12 GLY 9 HA3 -0.01 0.21 0.48 -0.51 4.01 4.18 2en7A12 MET 10 H -0.01 0.21 0.03 -0.55 8.47 8.16 2en7A12 MET 10 HA -0.02 0.16 0.89 -0.75 4.52 4.80 2en7A12 MET 10 HB2 -0.01 0.02 0.19 -0.04 2.15 2.31 2en7A12 MET 10 HB3 -0.01 0.02 0.08 -0.04 2.03 2.08 2en7A12 MET 10 HG2 -0.01 -0.09 -0.19 -0.04 2.63 2.30 2en7A12 MET 10 HG3 -0.01 0.03 0.00 -0.04 2.56 2.55 2en7A12 MET 10 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 2en7A12 LYS 11 H -0.03 0.27 -0.10 -0.55 8.42 8.00 2en7A12 LYS 11 HA -0.01 0.17 0.85 -0.75 4.32 4.57 2en7A12 LYS 11 HB2 -0.02 0.03 -0.02 -0.04 1.87 1.83 2en7A12 LYS 11 HB3 -0.01 0.02 0.00 -0.04 1.79 1.77 2en7A12 LYS 11 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 2en7A12 LYS 11 HG3 -0.01 -0.00 -0.51 -0.04 1.46 0.89 2en7A12 LYS 11 HD2 -0.00 0.04 -0.15 -0.04 1.69 1.53 2en7A12 LYS 11 HD3 -0.01 -0.00 -0.17 -0.04 1.68 1.46 2en7A12 LYS 11 HE2 0.01 -0.01 -0.15 -0.04 2.99 2.80 2en7A12 LYS 11 HE3 0.01 -0.03 -0.31 -0.04 2.99 2.62 2en7A12 PRO 12 HA -0.29 0.12 0.46 -0.51 4.44 4.22 2en7A12 PRO 12 HB2 -1.61 0.04 -0.04 -0.04 2.28 0.63 2en7A12 PRO 12 HB3 -0.35 0.04 0.07 -0.04 2.02 1.75 2en7A12 PRO 12 HG2 0.08 -0.06 0.09 -0.04 2.03 2.10 2en7A12 PRO 12 HG3 0.00 0.11 0.03 -0.04 2.03 2.13 2en7A12 PRO 12 HD2 -0.00 0.17 0.09 -0.04 3.68 3.90 2en7A12 PRO 12 HD3 -0.05 0.11 -0.21 -0.04 3.65 3.46 2en7A12 TYR 13 H 0.00 0.17 -0.04 -0.55 8.29 7.88 2en7A12 TYR 13 HA 0.06 0.25 0.76 -0.75 4.56 4.88 2en7A12 TYR 13 HB2 0.15 -0.03 -0.22 -0.04 3.06 2.92 2en7A12 TYR 13 HB3 0.07 -0.05 -0.20 -0.04 2.98 2.75 2en7A12 TYR 13 HD2 0.04 0.03 -0.19 -0.04 7.15 6.99 2en7A12 TYR 13 HE2 0.02 -0.00 0.02 -0.04 6.85 6.85 2en7A12 VAL 14 H 0.07 0.02 -0.32 -0.55 8.24 7.46 2en7A12 VAL 14 HA 0.10 0.22 0.55 -0.75 4.13 4.24 2en7A12 VAL 14 HB 0.02 -0.02 -0.06 -0.04 2.12 2.02 2en7A12 VAL 14 HG13 -0.01 0.07 -0.38 -0.04 0.97 0.60 2en7A12 VAL 14 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 2en7A12 CYS 15 H 0.08 0.70 0.00 -0.55 8.50 8.73 2en7A12 CYS 15 HA 0.13 0.11 0.46 -0.75 4.58 4.52 2en7A12 CYS 15 HB2 0.08 0.24 0.24 -0.04 2.97 3.48 2en7A12 CYS 15 HB3 0.10 -0.51 0.29 -0.04 2.97 2.82 2en7A12 ASN 16 H 0.06 0.25 0.20 -0.55 8.53 8.50 2en7A12 ASN 16 HA 0.03 0.13 0.28 -0.75 4.76 4.45 2en7A12 ASN 16 HB2 0.02 -0.02 0.01 -0.04 2.88 2.85 2en7A12 ASN 16 HB3 0.01 0.04 0.09 -0.04 2.79 2.90 2en7A12 ASN 16 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 2en7A12 ASN 16 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 2en7A12 GLU 17 H 0.08 -0.17 -0.69 -0.55 8.60 7.27 2en7A12 GLU 17 HA -0.00 0.22 0.65 -0.75 4.29 4.40 2en7A12 GLU 17 HB2 0.05 -0.15 0.08 -0.04 2.09 2.03 2en7A12 GLU 17 HB3 -0.16 0.09 -0.01 -0.04 1.99 1.87 2en7A12 GLU 17 HG2 0.01 -0.12 -0.06 -0.04 2.34 2.12 2en7A12 GLU 17 HG3 -0.11 0.03 0.00 -0.04 2.34 2.22 2en7A12 CYS 18 H 0.17 -0.14 0.03 -0.55 8.50 8.01 2en7A12 CYS 18 HA 0.09 0.29 0.86 -0.75 4.58 5.06 2en7A12 CYS 18 HB2 0.13 0.05 0.03 -0.04 2.97 3.14 2en7A12 CYS 18 HB3 0.28 0.07 -0.00 -0.04 2.97 3.28 2en7A12 GLY 19 H 0.07 -0.03 0.16 -0.55 8.43 8.09 2en7A12 GLY 19 HA2 0.01 0.14 0.19 -0.51 4.01 3.84 2en7A12 GLY 19 HA3 -0.00 0.22 0.80 -0.51 4.01 4.52 2en7A12 LYS 20 H -0.02 -0.04 0.02 -0.55 8.42 7.82 2en7A12 LYS 20 HA -0.28 0.09 0.35 -0.75 4.32 3.74 2en7A12 LYS 20 HB2 -0.17 -0.01 0.13 -0.04 1.87 1.78 2en7A12 LYS 20 HB3 -0.37 -0.06 0.15 -0.04 1.79 1.48 2en7A12 LYS 20 HG2 -0.14 -0.00 -0.03 -0.04 1.46 1.24 2en7A12 LYS 20 HG3 -1.03 0.07 -0.13 -0.04 1.46 0.32 2en7A12 LYS 20 HD2 -0.11 0.03 -0.02 -0.04 1.69 1.55 2en7A12 LYS 20 HD3 -0.19 0.02 -0.01 -0.04 1.68 1.47 2en7A12 LYS 20 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.90 2en7A12 LYS 20 HE3 0.24 -0.01 -0.02 -0.04 2.99 3.16 2en7A12 ALA 21 H -0.32 0.18 0.27 -0.55 8.40 7.98 2en7A12 ALA 21 HA -0.11 -0.02 0.69 -0.75 4.34 4.14 2en7A12 ALA 21 HB3 -0.11 0.04 0.12 -0.04 1.41 1.42 2en7A12 PHE 22 H 0.13 0.16 -0.04 -0.55 8.34 8.04 2en7A12 PHE 22 HA -0.27 0.23 0.84 -0.75 4.62 4.67 2en7A12 PHE 22 HB2 -0.05 0.13 -0.00 -0.04 3.15 3.19 2en7A12 PHE 22 HB3 -0.30 -0.20 0.13 -0.04 3.06 2.64 2en7A12 PHE 22 HD2 -0.49 0.18 0.00 -0.04 7.28 6.93 2en7A12 PHE 22 HE2 -0.10 -0.01 -0.01 -0.04 7.38 7.22 2en7A12 PHE 22 HZ -0.59 -0.03 -0.04 -0.04 7.32 6.62 2en7A12 ARG 23 H -0.10 0.08 0.15 -0.55 8.46 8.04 2en7A12 ARG 23 HA -0.11 0.20 0.67 -0.75 4.34 4.35 2en7A12 ARG 23 HB2 -0.07 -0.07 0.13 -0.04 1.90 1.85 2en7A12 ARG 23 HB3 -0.09 0.04 0.04 -0.04 1.80 1.75 2en7A12 ARG 23 HG2 -0.12 -0.03 0.01 -0.04 1.67 1.49 2en7A12 ARG 23 HG3 -0.05 0.03 0.02 -0.04 1.67 1.63 2en7A12 ARG 23 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 2en7A12 ARG 23 HD3 -0.05 0.05 -0.12 -0.04 3.22 3.05 2en7A12 SER 24 H -0.18 0.02 0.13 -0.55 8.46 7.88 2en7A12 SER 24 HA -1.27 0.33 0.88 -0.75 4.49 3.67 2en7A12 SER 24 HB2 -0.16 0.10 -0.07 -0.04 3.95 3.79 2en7A12 SER 24 HB3 -0.08 -0.13 0.02 -0.04 3.93 3.69 2en7A12 LYS 25 H 0.04 0.25 0.16 -0.55 8.42 8.31 2en7A12 LYS 25 HA 0.27 0.17 0.52 -0.75 4.32 4.53 2en7A12 LYS 25 HB2 0.33 0.06 0.14 -0.04 1.87 2.36 2en7A12 LYS 25 HB3 0.11 0.02 0.04 -0.04 1.79 1.92 2en7A12 LYS 25 HG2 0.17 0.05 0.09 -0.04 1.46 1.73 2en7A12 LYS 25 HG3 0.10 0.08 0.04 -0.04 1.46 1.64 2en7A12 LYS 25 HD2 0.05 -0.13 -0.11 -0.04 1.69 1.46 2en7A12 LYS 25 HD3 0.05 0.06 -0.01 -0.04 1.68 1.75 2en7A12 LYS 25 HE2 0.05 0.05 -0.01 -0.04 2.99 3.03 2en7A12 LYS 25 HE3 0.04 -0.04 -0.10 -0.04 2.99 2.85 2en7A12 SER 26 H 0.01 0.11 -0.03 -0.55 8.46 8.00 2en7A12 SER 26 HA -0.02 0.13 0.37 -0.75 4.49 4.21 2en7A12 SER 26 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 2en7A12 SER 26 HB3 -0.03 -0.00 -0.01 -0.04 3.93 3.85 2en7A12 TYR 27 H 0.01 0.07 -0.64 -0.55 8.29 7.18 2en7A12 TYR 27 HA -0.16 0.14 0.50 -0.75 4.56 4.28 2en7A12 TYR 27 HB2 -0.09 -0.11 0.09 -0.04 3.06 2.91 2en7A12 TYR 27 HB3 -0.21 0.09 0.05 -0.04 2.98 2.87 2en7A12 TYR 27 HD2 -0.22 -0.03 -0.04 -0.04 7.15 6.83 2en7A12 TYR 27 HE2 0.15 0.03 -0.01 -0.04 6.85 6.99 2en7A12 LEU 28 H -0.17 0.26 -0.08 -0.55 8.37 7.83 2en7A12 LEU 28 HA -1.13 0.06 0.49 -0.75 4.35 3.02 2en7A12 LEU 28 HB2 -0.02 0.25 0.18 -0.04 1.64 2.01 2en7A12 LEU 28 HB3 -0.01 0.06 0.22 -0.04 1.64 1.88 2en7A12 LEU 28 HG 0.03 -0.04 -0.26 -0.04 1.64 1.33 2en7A12 LEU 28 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 2en7A12 LEU 28 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 2en7A12 ILE 29 H -0.09 0.39 -0.28 -0.55 8.25 7.72 2en7A12 ILE 29 HA 0.00 0.07 0.47 -0.75 4.18 3.97 2en7A12 ILE 29 HB -0.04 0.11 0.09 -0.04 1.89 2.01 2en7A12 ILE 29 HG12 0.01 0.00 -0.01 -0.04 1.49 1.45 2en7A12 ILE 29 HG13 -0.00 0.17 0.05 -0.04 1.21 1.39 2en7A12 ILE 29 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2en7A12 ILE 29 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.64 2en7A12 ILE 30 H -0.11 0.32 -0.24 -0.55 8.25 7.66 2en7A12 ILE 30 HA -0.05 0.09 0.46 -0.75 4.18 3.92 2en7A12 ILE 30 HB -0.11 -0.02 0.13 -0.04 1.89 1.85 2en7A12 ILE 30 HG12 -0.28 -0.02 0.25 -0.04 1.49 1.40 2en7A12 ILE 30 HG13 -0.13 0.11 -0.11 -0.04 1.21 1.03 2en7A12 ILE 30 HG23 -0.12 0.00 0.07 -0.04 0.93 0.83 2en7A12 ILE 30 HD13 -0.49 -0.04 0.00 -0.04 0.88 0.31 2en7A12 HIS 31 H -0.02 0.16 -0.70 -0.55 8.41 7.30 2en7A12 HIS 31 HA -0.01 0.15 0.78 -0.75 4.63 4.80 2en7A12 HIS 31 HB2 0.12 0.02 0.06 -0.04 3.26 3.42 2en7A12 HIS 31 HB3 -0.24 0.09 0.19 -0.04 3.20 3.20 2en7A12 HIS 31 HD2 0.18 0.06 -0.24 -0.04 6.97 6.93 2en7A12 HIS 31 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.70 2en7A12 THR 32 H 0.17 0.60 0.10 -0.55 8.28 8.60 2en7A12 THR 32 HA 0.38 -0.01 0.37 -0.75 4.39 4.37 2en7A12 THR 32 HB 0.17 0.06 0.18 -0.04 4.32 4.69 2en7A12 THR 32 HG23 0.05 -0.00 0.01 -0.04 1.22 1.24 2en7A12 ARG 33 H -0.00 0.10 -1.02 -0.55 8.46 6.99 2en7A12 ARG 33 HA 0.01 0.12 0.57 -0.75 4.34 4.29 2en7A12 ARG 33 HB2 -0.02 -0.03 -0.00 -0.04 1.90 1.81 2en7A12 ARG 33 HB3 -0.01 0.02 0.02 -0.04 1.80 1.80 2en7A12 ARG 33 HG2 -0.02 0.02 -0.07 -0.04 1.67 1.56 2en7A12 ARG 33 HG3 -0.04 0.01 -0.10 -0.04 1.67 1.50 2en7A12 ARG 33 HD2 -0.04 0.06 0.11 -0.04 3.22 3.32 2en7A12 ARG 33 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.05 2en7A12 THR 34 H -0.13 0.48 -0.06 -0.55 8.28 8.02 2en7A12 THR 34 HA -0.07 -0.05 0.48 -0.75 4.39 4.00 2en7A12 THR 34 HB -0.15 -0.04 0.11 -0.04 4.32 4.20 2en7A12 THR 34 HG23 -0.08 -0.01 0.15 -0.04 1.22 1.24 2en7A12 HIS 35 H -0.12 0.24 -0.47 -0.55 8.41 7.52 2en7A12 HIS 35 HA -0.06 0.04 0.28 -0.75 4.63 4.13 2en7A12 HIS 35 HB2 -0.03 0.23 0.04 -0.04 3.26 3.46 2en7A12 HIS 35 HB3 -0.01 0.02 -0.06 -0.04 3.20 3.11 2en7A12 HIS 35 HD2 0.09 -0.02 0.02 -0.04 6.97 7.01 2en7A12 HIS 35 HE1 0.11 0.01 -0.06 -0.04 7.75 7.77 2en7A12 THR 36 H 0.04 0.24 -0.57 -0.55 8.28 7.44 2en7A12 THR 36 HA 0.03 0.03 0.36 -0.75 4.39 4.06 2en7A12 THR 36 HB 0.00 -0.07 0.03 -0.04 4.32 4.25 2en7A12 THR 36 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 2en7A12 GLY 37 H -0.01 0.07 -0.12 -0.55 8.43 7.83 2en7A12 GLY 37 HA2 -0.01 0.06 0.24 -0.51 4.01 3.79 2en7A12 GLY 37 HA3 0.00 0.25 0.86 -0.51 4.01 4.62 2en7A12 GLU 38 H -0.02 0.13 0.17 -0.55 8.60 8.34 2en7A12 GLU 38 HA -0.01 0.10 0.41 -0.75 4.29 4.03 2en7A12 GLU 38 HB2 -0.01 0.03 0.06 -0.04 2.09 2.12 2en7A12 GLU 38 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 2en7A12 GLU 38 HG2 -0.02 -0.02 0.15 -0.04 2.34 2.41 2en7A12 GLU 38 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.31 2en7A12 SER 39 H -0.01 0.08 -0.17 -0.55 8.46 7.80 2en7A12 SER 39 HA -0.00 0.12 0.56 -0.75 4.49 4.41 2en7A12 SER 39 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 2en7A12 SER 39 HB3 -0.01 0.05 0.07 -0.04 3.93 4.00 2en7A12 GLY 40 H -0.00 0.35 -0.97 -0.55 8.43 7.26 2en7A12 GLY 40 HA2 0.00 0.12 0.31 -0.51 4.01 3.93 2en7A12 GLY 40 HA3 0.00 0.00 0.40 -0.51 4.01 3.91 2en7A12 PRO 41 HA 0.01 0.13 0.39 -0.51 4.44 4.46 2en7A12 PRO 41 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 2en7A12 PRO 41 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 2en7A12 PRO 41 HG2 0.00 -0.04 0.03 -0.04 2.03 1.98 2en7A12 PRO 41 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 2en7A12 PRO 41 HD2 0.00 0.12 0.25 -0.04 3.68 4.01 2en7A12 PRO 41 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 2en7A12 SER 42 H 0.00 0.20 -0.74 -0.55 8.46 7.37 2en7A12 SER 42 HA 0.00 0.09 0.24 -0.75 4.49 4.07 2en7A12 SER 42 HB2 0.00 -0.09 0.11 -0.04 3.95 3.94 2en7A12 SER 42 HB3 0.00 0.01 -0.37 -0.04 3.93 3.54 2en7A12 SER 43 H 0.00 0.09 -0.07 -0.55 8.46 7.94 2en7A12 SER 43 HA 0.00 0.17 0.89 -0.75 4.49 4.80 2en7A12 SER 43 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.87 2en7A12 SER 43 HB3 0.00 0.08 -0.14 -0.04 3.93 3.83 2en7A12 GLY 44 H 0.00 0.13 0.04 -0.55 8.43 8.05 2en7A12 GLY 44 HA2 0.00 0.10 0.21 -0.51 4.01 3.81 2en7A12 GLY 44 HA3 0.00 0.12 0.18 -0.51 4.01 3.80