============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 11 0.840 -7.629 8.269 8.275 -99.200 -91.000 PHE 20 1.000 -3.657 1.664 4.339 -99.200 -91.000 HIS 29 0.900 -0.422 1.046 0.850 -99.200 -91.000 HIS 33 0.900 0.940 3.524 -4.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en0A9 GLY 1 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.67 2en0A9 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 2en0A9 SER 2 H -0.01 0.18 0.02 -0.55 8.46 8.11 2en0A9 SER 2 HA -0.01 0.05 0.52 -0.75 4.49 4.30 2en0A9 SER 2 HB2 -0.01 0.04 0.09 -0.04 3.95 4.04 2en0A9 SER 2 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.95 2en0A9 SER 3 H -0.01 0.36 0.26 -0.55 8.46 8.53 2en0A9 SER 3 HA -0.01 0.04 0.31 -0.75 4.49 4.08 2en0A9 SER 3 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 2en0A9 SER 3 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.85 2en0A9 GLY 4 H -0.01 0.11 0.09 -0.55 8.43 8.07 2en0A9 GLY 4 HA2 -0.01 0.18 0.53 -0.51 4.01 4.19 2en0A9 GLY 4 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.86 2en0A9 SER 5 H -0.02 0.54 -0.02 -0.55 8.46 8.41 2en0A9 SER 5 HA -0.03 0.07 0.72 -0.75 4.49 4.49 2en0A9 SER 5 HB2 -0.02 0.08 0.03 -0.04 3.95 3.99 2en0A9 SER 5 HB3 -0.03 -0.02 -0.00 -0.04 3.93 3.84 2en0A9 SER 6 H -0.03 0.09 0.14 -0.55 8.46 8.11 2en0A9 SER 6 HA -0.01 0.09 0.37 -0.75 4.49 4.18 2en0A9 SER 6 HB2 -0.02 0.03 0.14 -0.04 3.95 4.05 2en0A9 SER 6 HB3 -0.02 -0.11 0.12 -0.04 3.93 3.89 2en0A9 GLY 7 H -0.02 0.01 -0.09 -0.55 8.43 7.79 2en0A9 GLY 7 HA2 -0.00 0.27 0.76 -0.51 4.01 4.53 2en0A9 GLY 7 HA3 0.00 -0.03 0.28 -0.51 4.01 3.75 2en0A9 GLN 8 H 0.01 0.13 0.11 -0.55 8.47 8.17 2en0A9 GLN 8 HA 0.00 0.13 0.59 -0.75 4.36 4.33 2en0A9 GLN 8 HB2 0.02 -0.02 0.17 -0.04 2.15 2.28 2en0A9 GLN 8 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 2en0A9 GLN 8 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.37 2en0A9 GLN 8 HG3 0.00 0.03 -0.07 -0.04 2.39 2.31 2en0A9 GLN 8 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 2en0A9 GLN 8 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 2en0A9 LYS 9 H 0.01 0.24 0.01 -0.55 8.42 8.13 2en0A9 LYS 9 HA 0.10 0.18 0.66 -0.75 4.32 4.51 2en0A9 LYS 9 HB2 -0.00 0.07 -0.04 -0.04 1.87 1.86 2en0A9 LYS 9 HB3 0.05 -0.11 -0.40 -0.04 1.79 1.29 2en0A9 LYS 9 HG2 0.03 -0.09 -0.25 -0.04 1.46 1.11 2en0A9 LYS 9 HG3 -0.00 0.04 -0.73 -0.04 1.46 0.73 2en0A9 LYS 9 HD2 -0.08 0.03 -0.14 -0.04 1.69 1.47 2en0A9 LYS 9 HD3 -0.12 0.19 -0.54 -0.04 1.68 1.16 2en0A9 LYS 9 HE2 -0.03 -0.07 -0.12 -0.04 2.99 2.72 2en0A9 LYS 9 HE3 -0.09 0.04 -0.01 -0.04 2.99 2.89 2en0A9 PRO 10 HA -0.06 0.11 0.39 -0.51 4.44 4.36 2en0A9 PRO 10 HB2 -0.39 0.03 -0.06 -0.04 2.28 1.81 2en0A9 PRO 10 HB3 -0.14 0.03 0.04 -0.04 2.02 1.92 2en0A9 PRO 10 HG2 -0.51 -0.01 0.02 -0.04 2.03 1.49 2en0A9 PRO 10 HG3 -0.11 0.06 0.02 -0.04 2.03 1.96 2en0A9 PRO 10 HD2 0.19 0.19 0.08 -0.04 3.68 4.10 2en0A9 PRO 10 HD3 0.03 0.11 -0.17 -0.04 3.65 3.59 2en0A9 TYR 11 H 0.15 0.20 -0.18 -0.55 8.29 7.91 2en0A9 TYR 11 HA 0.06 0.07 0.48 -0.75 4.56 4.42 2en0A9 TYR 11 HB2 0.15 0.17 0.25 -0.04 3.06 3.60 2en0A9 TYR 11 HB3 0.07 -0.05 0.09 -0.04 2.98 3.05 2en0A9 TYR 11 HD2 0.05 0.14 -0.07 -0.04 7.15 7.22 2en0A9 TYR 11 HE2 0.02 0.09 -0.02 -0.04 6.85 6.90 2en0A9 VAL 12 H 0.10 0.31 0.27 -0.55 8.24 8.36 2en0A9 VAL 12 HA 0.17 0.21 0.81 -0.75 4.13 4.57 2en0A9 VAL 12 HB 0.05 -0.01 0.01 -0.04 2.12 2.13 2en0A9 VAL 12 HG13 0.05 0.03 -0.28 -0.04 0.97 0.72 2en0A9 VAL 12 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 2en0A9 CYS 13 H 0.21 0.62 0.13 -0.55 8.50 8.91 2en0A9 CYS 13 HA 0.17 0.10 0.58 -0.75 4.58 4.68 2en0A9 CYS 13 HB2 0.43 0.29 0.25 -0.04 2.97 3.90 2en0A9 CYS 13 HB3 0.24 -0.56 0.29 -0.04 2.97 2.91 2en0A9 ASN 14 H 0.07 0.20 0.20 -0.55 8.53 8.45 2en0A9 ASN 14 HA 0.02 0.25 0.52 -0.75 4.76 4.79 2en0A9 ASN 14 HB2 0.01 -0.02 0.08 -0.04 2.88 2.92 2en0A9 ASN 14 HB3 0.00 0.01 0.11 -0.04 2.79 2.87 2en0A9 ASN 14 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2en0A9 ASN 14 HD22 0.01 0.02 -0.02 -0.04 7.74 7.72 2en0A9 GLU 15 H -0.00 -0.12 -0.30 -0.55 8.60 7.63 2en0A9 GLU 15 HA -0.18 0.15 0.66 -0.75 4.29 4.17 2en0A9 GLU 15 HB2 -0.48 -0.14 0.08 -0.04 2.09 1.51 2en0A9 GLU 15 HB3 -1.46 0.10 -0.08 -0.04 1.99 0.51 2en0A9 GLU 15 HG2 -0.39 0.00 -0.03 -0.04 2.34 1.89 2en0A9 GLU 15 HG3 -0.33 0.16 -0.09 -0.04 2.34 2.03 2en0A9 CYS 16 H 0.07 -0.22 -0.05 -0.55 8.50 7.75 2en0A9 CYS 16 HA 0.04 0.31 0.86 -0.75 4.58 5.05 2en0A9 CYS 16 HB2 0.14 0.08 -0.04 -0.04 2.97 3.11 2en0A9 CYS 16 HB3 0.24 0.05 -0.09 -0.04 2.97 3.13 2en0A9 GLY 17 H 0.12 -0.29 0.13 -0.55 8.43 7.84 2en0A9 GLY 17 HA2 0.05 0.28 0.31 -0.51 4.01 4.13 2en0A9 GLY 17 HA3 0.03 0.27 0.92 -0.51 4.01 4.71 2en0A9 LYS 18 H 0.13 -0.17 0.21 -0.55 8.42 8.03 2en0A9 LYS 18 HA -0.15 0.19 0.72 -0.75 4.32 4.33 2en0A9 LYS 18 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.82 2en0A9 LYS 18 HB3 -0.08 -0.06 0.10 -0.04 1.79 1.70 2en0A9 LYS 18 HG2 -1.17 0.08 -0.11 -0.04 1.46 0.22 2en0A9 LYS 18 HG3 -0.35 0.04 0.06 -0.04 1.46 1.16 2en0A9 LYS 18 HD2 -0.11 0.00 -0.02 -0.04 1.69 1.52 2en0A9 LYS 18 HD3 -0.45 -0.03 -0.02 -0.04 1.68 1.14 2en0A9 LYS 18 HE2 -0.17 0.02 0.00 -0.04 2.99 2.80 2en0A9 LYS 18 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.90 2en0A9 ALA 19 H -0.26 0.18 0.21 -0.55 8.40 7.97 2en0A9 ALA 19 HA 0.04 0.27 0.80 -0.75 4.34 4.70 2en0A9 ALA 19 HB3 -0.06 0.05 -0.02 -0.04 1.41 1.34 2en0A9 PHE 20 H 0.28 0.72 0.13 -0.55 8.34 8.92 2en0A9 PHE 20 HA 0.00 0.11 0.91 -0.75 4.62 4.89 2en0A9 PHE 20 HB2 0.01 0.13 0.21 -0.04 3.15 3.46 2en0A9 PHE 20 HB3 -0.03 -0.16 0.02 -0.04 3.06 2.85 2en0A9 PHE 20 HD2 -0.01 0.11 -0.11 -0.04 7.28 7.23 2en0A9 PHE 20 HE2 -0.13 0.00 -0.05 -0.04 7.38 7.16 2en0A9 PHE 20 HZ -1.26 -0.04 -0.05 -0.04 7.32 5.93 2en0A9 GLY 21 H 0.07 0.20 0.07 -0.55 8.43 8.22 2en0A9 GLY 21 HA2 0.15 0.15 0.50 -0.51 4.01 4.29 2en0A9 GLY 21 HA3 0.08 0.04 0.36 -0.51 4.01 3.98 2en0A9 LEU 22 H 0.09 -0.06 -0.83 -0.55 8.37 7.02 2en0A9 LEU 22 HA -0.12 0.24 0.96 -0.75 4.35 4.68 2en0A9 LEU 22 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.56 2en0A9 LEU 22 HB3 -0.14 -0.19 -0.02 -0.04 1.64 1.25 2en0A9 LEU 22 HG 0.00 0.06 -0.16 -0.04 1.64 1.50 2en0A9 LEU 22 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.87 2en0A9 LEU 22 HD23 -0.03 0.01 0.09 -0.04 0.89 0.92 2en0A9 LYS 23 H -0.57 0.17 0.17 -0.55 8.42 7.63 2en0A9 LYS 23 HA -1.45 0.19 0.56 -0.75 4.32 2.86 2en0A9 LYS 23 HB2 -0.52 0.09 0.15 -0.04 1.87 1.56 2en0A9 LYS 23 HB3 -0.25 -0.11 0.22 -0.04 1.79 1.61 2en0A9 LYS 23 HG2 -0.08 -0.02 -0.14 -0.04 1.46 1.17 2en0A9 LYS 23 HG3 0.13 0.04 0.03 -0.04 1.46 1.62 2en0A9 LYS 23 HD2 0.20 0.03 0.03 -0.04 1.69 1.91 2en0A9 LYS 23 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2en0A9 LYS 23 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.97 2en0A9 LYS 23 HE3 0.15 0.01 -0.01 -0.04 2.99 3.09 2en0A9 SER 24 H -0.21 0.17 0.11 -0.55 8.46 7.98 2en0A9 SER 24 HA -0.12 0.09 0.35 -0.75 4.49 4.06 2en0A9 SER 24 HB2 -0.08 0.07 0.12 -0.04 3.95 4.02 2en0A9 SER 24 HB3 -0.09 -0.03 0.08 -0.04 3.93 3.85 2en0A9 GLN 25 H -0.16 -0.00 -0.64 -0.55 8.47 7.12 2en0A9 GLN 25 HA -0.09 0.07 0.29 -0.75 4.36 3.87 2en0A9 GLN 25 HB2 -0.00 0.17 -0.06 -0.04 2.15 2.22 2en0A9 GLN 25 HB3 0.19 0.05 -0.04 -0.04 2.02 2.18 2en0A9 GLN 25 HG2 -0.04 -0.10 -0.06 -0.04 2.40 2.16 2en0A9 GLN 25 HG3 0.06 -0.00 -0.03 -0.04 2.39 2.37 2en0A9 GLN 25 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2en0A9 GLN 25 HE22 0.01 0.05 -0.03 -0.04 7.69 7.68 2en0A9 LEU 26 H -0.33 0.50 -0.22 -0.55 8.37 7.77 2en0A9 LEU 26 HA -1.59 0.05 0.51 -0.75 4.35 2.56 2en0A9 LEU 26 HB2 -0.14 0.11 0.08 -0.04 1.64 1.64 2en0A9 LEU 26 HB3 -0.13 0.13 0.17 -0.04 1.64 1.76 2en0A9 LEU 26 HG -0.05 -0.06 -0.29 -0.04 1.64 1.20 2en0A9 LEU 26 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.97 2en0A9 LEU 26 HD23 0.17 0.00 -0.26 -0.04 0.89 0.76 2en0A9 ILE 27 H -0.19 0.39 -0.08 -0.55 8.25 7.82 2en0A9 ILE 27 HA -0.07 0.02 0.35 -0.75 4.18 3.73 2en0A9 ILE 27 HB -0.09 0.08 0.12 -0.04 1.89 1.96 2en0A9 ILE 27 HG12 -0.04 0.01 -0.03 -0.04 1.49 1.39 2en0A9 ILE 27 HG13 -0.11 0.12 -0.17 -0.04 1.21 1.01 2en0A9 ILE 27 HG23 -0.04 0.00 -0.03 -0.04 0.93 0.82 2en0A9 ILE 27 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.72 2en0A9 ILE 28 H -0.14 0.61 -0.19 -0.55 8.25 7.98 2en0A9 ILE 28 HA -0.06 0.06 0.41 -0.75 4.18 3.84 2en0A9 ILE 28 HB -0.07 0.10 0.04 -0.04 1.89 1.92 2en0A9 ILE 28 HG12 -0.04 -0.01 -0.01 -0.04 1.49 1.39 2en0A9 ILE 28 HG13 -0.07 0.01 0.03 -0.04 1.21 1.13 2en0A9 ILE 28 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2en0A9 ILE 28 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.63 2en0A9 HIS 29 H -0.16 0.26 -0.37 -0.55 8.41 7.60 2en0A9 HIS 29 HA -0.07 0.08 0.52 -0.75 4.63 4.41 2en0A9 HIS 29 HB2 -0.16 0.05 0.13 -0.04 3.26 3.23 2en0A9 HIS 29 HB3 -0.55 0.09 0.27 -0.04 3.20 2.96 2en0A9 HIS 29 HD2 0.18 -0.04 -0.05 -0.04 6.97 7.02 2en0A9 HIS 29 HE1 0.12 0.04 -0.02 -0.04 7.75 7.84 2en0A9 GLU 30 H -0.04 0.83 0.10 -0.55 8.60 8.94 2en0A9 GLU 30 HA 0.07 -0.06 0.36 -0.75 4.29 3.90 2en0A9 GLU 30 HB2 -0.01 0.17 0.05 -0.04 2.09 2.27 2en0A9 GLU 30 HB3 0.07 -0.05 0.09 -0.04 1.99 2.05 2en0A9 GLU 30 HG2 0.14 -0.16 0.07 -0.04 2.34 2.34 2en0A9 GLU 30 HG3 0.05 0.23 0.10 -0.04 2.34 2.67 2en0A9 ARG 31 H -0.11 0.21 -1.18 -0.55 8.46 6.83 2en0A9 ARG 31 HA -0.05 -0.02 0.34 -0.75 4.34 3.85 2en0A9 ARG 31 HB2 -0.09 0.27 0.10 -0.04 1.90 2.14 2en0A9 ARG 31 HB3 -0.06 -0.07 0.03 -0.04 1.80 1.66 2en0A9 ARG 31 HG2 -0.04 -0.08 0.04 -0.04 1.67 1.54 2en0A9 ARG 31 HG3 -0.06 0.20 0.14 -0.04 1.67 1.91 2en0A9 ARG 31 HD2 -0.04 -0.10 0.02 -0.04 3.22 3.06 2en0A9 ARG 31 HD3 -0.05 0.12 0.13 -0.04 3.22 3.39 2en0A9 ILE 32 H -0.29 0.75 -0.16 -0.55 8.25 8.01 2en0A9 ILE 32 HA -0.17 0.04 0.39 -0.75 4.18 3.68 2en0A9 ILE 32 HB -0.30 -0.03 0.06 -0.04 1.89 1.59 2en0A9 ILE 32 HG12 -0.92 0.19 0.04 -0.04 1.49 0.75 2en0A9 ILE 32 HG13 -1.46 0.02 -0.25 -0.04 1.21 -0.52 2en0A9 ILE 32 HG23 -0.24 0.02 0.12 -0.04 0.93 0.79 2en0A9 ILE 32 HD13 -0.62 -0.03 -0.05 -0.04 0.88 0.14 2en0A9 HIS 33 H -0.30 0.32 -0.30 -0.55 8.41 7.58 2en0A9 HIS 33 HA -0.04 0.12 0.64 -0.75 4.63 4.60 2en0A9 HIS 33 HB2 -0.04 0.06 0.09 -0.04 3.26 3.34 2en0A9 HIS 33 HB3 -0.02 0.07 -0.02 -0.04 3.20 3.19 2en0A9 HIS 33 HD2 -0.02 0.07 -0.10 -0.04 6.97 6.89 2en0A9 HIS 33 HE1 0.10 -0.12 -0.07 -0.04 7.75 7.62 2en0A9 THR 34 H 0.03 0.52 0.07 -0.55 8.28 8.35 2en0A9 THR 34 HA 0.02 -0.00 0.29 -0.75 4.39 3.95 2en0A9 THR 34 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 2en0A9 THR 34 HG23 0.00 0.00 -0.11 -0.04 1.22 1.07 2en0A9 GLY 35 H -0.02 0.24 -0.81 -0.55 8.43 7.29 2en0A9 GLY 35 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.78 2en0A9 GLY 35 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 2en0A9 GLU 36 H 0.01 0.17 0.02 -0.55 8.60 8.25 2en0A9 GLU 36 HA 0.00 0.13 0.59 -0.75 4.29 4.26 2en0A9 GLU 36 HB2 0.01 0.00 0.17 -0.04 2.09 2.23 2en0A9 GLU 36 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 2en0A9 GLU 36 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.19 2en0A9 GLU 36 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2en0A9 SER 37 H 0.01 0.64 -1.04 -0.55 8.46 7.52 2en0A9 SER 37 HA 0.02 -0.01 0.19 -0.75 4.49 3.93 2en0A9 SER 37 HB2 0.01 0.05 0.01 -0.04 3.95 3.97 2en0A9 SER 37 HB3 0.01 0.03 -0.08 -0.04 3.93 3.84 2en0A9 GLY 38 H 0.03 0.11 -0.58 -0.55 8.43 7.45 2en0A9 GLY 38 HA2 0.01 0.09 0.37 -0.51 4.01 3.98 2en0A9 GLY 38 HA3 0.03 -0.06 0.23 -0.51 4.01 3.69 2en0A9 PRO 39 HA -0.01 0.05 0.41 -0.51 4.44 4.39 2en0A9 PRO 39 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.26 2en0A9 PRO 39 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2en0A9 PRO 39 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.98 2en0A9 PRO 39 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2en0A9 PRO 39 HD2 0.01 0.03 0.21 -0.04 3.68 3.88 2en0A9 PRO 39 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 2en0A9 SER 40 H -0.02 0.09 0.13 -0.55 8.46 8.12 2en0A9 SER 40 HA -0.05 0.06 0.48 -0.75 4.49 4.23 2en0A9 SER 40 HB2 -0.02 0.03 0.07 -0.04 3.95 3.99 2en0A9 SER 40 HB3 -0.02 0.00 0.12 -0.04 3.93 3.98 2en0A9 SER 41 H -0.05 0.23 0.18 -0.55 8.46 8.28 2en0A9 SER 41 HA -0.01 0.18 0.86 -0.75 4.49 4.77 2en0A9 SER 41 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.05 2en0A9 SER 41 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.88 2en0A9 GLY 42 H -0.02 0.10 -0.32 -0.55 8.43 7.65 2en0A9 GLY 42 HA2 -0.01 0.01 0.10 -0.51 4.01 3.61 2en0A9 GLY 42 HA3 -0.00 0.27 0.74 -0.51 4.01 4.50