============================================================================= 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 -7.526 8.280 8.150 -99.200 -91.000 PHE 20 1.000 -3.658 1.585 4.314 -99.200 -91.000 HIS 29 0.900 -0.380 0.899 0.971 -99.200 -91.000 HIS 33 0.900 0.950 3.343 -4.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en0A16 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2en0A16 GLY 1 HA3 0.00 -0.05 0.20 -0.51 4.01 3.65 2en0A16 SER 2 H -0.00 0.22 0.15 -0.55 8.46 8.28 2en0A16 SER 2 HA -0.00 0.10 0.53 -0.75 4.49 4.36 2en0A16 SER 2 HB2 -0.00 -0.06 -0.17 -0.04 3.95 3.68 2en0A16 SER 2 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 2en0A16 SER 3 H -0.01 0.16 0.17 -0.55 8.46 8.23 2en0A16 SER 3 HA -0.01 0.19 0.88 -0.75 4.49 4.79 2en0A16 SER 3 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 2en0A16 SER 3 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2en0A16 GLY 4 H -0.02 0.16 0.03 -0.55 8.43 8.06 2en0A16 GLY 4 HA2 -0.01 0.13 0.56 -0.51 4.01 4.17 2en0A16 GLY 4 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 2en0A16 SER 5 H -0.02 0.24 0.04 -0.55 8.46 8.18 2en0A16 SER 5 HA -0.03 0.12 0.93 -0.75 4.49 4.75 2en0A16 SER 5 HB2 -0.03 0.00 0.07 -0.04 3.95 3.95 2en0A16 SER 5 HB3 -0.04 0.09 -0.04 -0.04 3.93 3.90 2en0A16 SER 6 H -0.02 0.07 0.13 -0.55 8.46 8.10 2en0A16 SER 6 HA -0.01 0.22 0.85 -0.75 4.49 4.80 2en0A16 SER 6 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2en0A16 SER 6 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 2en0A16 GLY 7 H -0.01 -0.03 0.13 -0.55 8.43 7.96 2en0A16 GLY 7 HA2 -0.00 0.00 0.40 -0.51 4.01 3.90 2en0A16 GLY 7 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 2en0A16 GLN 8 H 0.00 0.05 0.19 -0.55 8.47 8.17 2en0A16 GLN 8 HA -0.00 0.14 0.49 -0.75 4.36 4.23 2en0A16 GLN 8 HB2 0.00 -0.00 0.01 -0.04 2.15 2.12 2en0A16 GLN 8 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2en0A16 GLN 8 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 2en0A16 GLN 8 HG3 0.01 0.02 0.00 -0.04 2.39 2.38 2en0A16 GLN 8 HE21 0.02 0.01 0.05 -0.04 6.97 7.00 2en0A16 GLN 8 HE22 0.01 0.00 0.05 -0.04 7.69 7.72 2en0A16 LYS 9 H 0.00 0.22 -0.01 -0.55 8.42 8.08 2en0A16 LYS 9 HA 0.08 0.13 0.54 -0.75 4.32 4.32 2en0A16 LYS 9 HB2 -0.00 0.05 -0.11 -0.04 1.87 1.76 2en0A16 LYS 9 HB3 0.07 -0.12 -0.41 -0.04 1.79 1.30 2en0A16 LYS 9 HG2 0.03 -0.10 -0.13 -0.04 1.46 1.23 2en0A16 LYS 9 HG3 -0.00 0.09 -1.06 -0.04 1.46 0.45 2en0A16 LYS 9 HD2 -0.08 0.05 -0.21 -0.04 1.69 1.41 2en0A16 LYS 9 HD3 -0.12 0.05 -0.76 -0.04 1.68 0.82 2en0A16 LYS 9 HE2 -0.04 0.01 -0.14 -0.04 2.99 2.79 2en0A16 LYS 9 HE3 -0.10 0.06 -0.04 -0.04 2.99 2.86 2en0A16 PRO 10 HA -0.07 0.11 0.40 -0.51 4.44 4.37 2en0A16 PRO 10 HB2 -0.41 0.03 -0.05 -0.04 2.28 1.81 2en0A16 PRO 10 HB3 -0.14 0.03 0.06 -0.04 2.02 1.93 2en0A16 PRO 10 HG2 -0.46 0.00 0.04 -0.04 2.03 1.57 2en0A16 PRO 10 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 2en0A16 PRO 10 HD2 0.17 0.16 0.11 -0.04 3.68 4.08 2en0A16 PRO 10 HD3 0.03 0.12 -0.02 -0.04 3.65 3.74 2en0A16 TYR 11 H 0.13 0.19 -0.18 -0.55 8.29 7.88 2en0A16 TYR 11 HA 0.06 0.08 0.48 -0.75 4.56 4.42 2en0A16 TYR 11 HB2 0.16 0.18 0.24 -0.04 3.06 3.60 2en0A16 TYR 11 HB3 0.08 -0.04 0.07 -0.04 2.98 3.05 2en0A16 TYR 11 HD2 0.05 0.12 -0.08 -0.04 7.15 7.20 2en0A16 TYR 11 HE2 0.02 0.09 -0.01 -0.04 6.85 6.91 2en0A16 VAL 12 H 0.10 0.30 0.24 -0.55 8.24 8.33 2en0A16 VAL 12 HA 0.16 0.19 0.82 -0.75 4.13 4.54 2en0A16 VAL 12 HB 0.05 -0.00 0.02 -0.04 2.12 2.15 2en0A16 VAL 12 HG13 0.04 0.04 -0.30 -0.04 0.97 0.72 2en0A16 VAL 12 HG23 0.03 0.03 -0.21 -0.04 0.95 0.76 2en0A16 CYS 13 H 0.22 0.67 0.12 -0.55 8.50 8.97 2en0A16 CYS 13 HA 0.17 0.09 0.49 -0.75 4.58 4.57 2en0A16 CYS 13 HB2 0.42 0.29 0.25 -0.04 2.97 3.90 2en0A16 CYS 13 HB3 0.23 -0.56 0.26 -0.04 2.97 2.86 2en0A16 ASN 14 H 0.06 0.18 0.19 -0.55 8.53 8.42 2en0A16 ASN 14 HA 0.02 0.23 0.66 -0.75 4.76 4.92 2en0A16 ASN 14 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 2en0A16 ASN 14 HB3 -0.00 0.05 0.17 -0.04 2.79 2.96 2en0A16 ASN 14 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 2en0A16 ASN 14 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 2en0A16 GLU 15 H -0.02 -0.21 -0.34 -0.55 8.60 7.49 2en0A16 GLU 15 HA -0.19 0.31 0.89 -0.75 4.29 4.56 2en0A16 GLU 15 HB2 -0.82 -0.15 0.07 -0.04 2.09 1.15 2en0A16 GLU 15 HB3 -1.44 0.08 -0.07 -0.04 1.99 0.53 2en0A16 GLU 15 HG2 -0.21 -0.05 -0.23 -0.04 2.34 1.82 2en0A16 GLU 15 HG3 -0.44 0.01 -0.04 -0.04 2.34 1.83 2en0A16 CYS 16 H 0.06 -0.25 0.04 -0.55 8.50 7.80 2en0A16 CYS 16 HA 0.05 0.31 0.89 -0.75 4.58 5.08 2en0A16 CYS 16 HB2 0.15 0.07 -0.01 -0.04 2.97 3.15 2en0A16 CYS 16 HB3 0.27 0.06 -0.08 -0.04 2.97 3.18 2en0A16 GLY 17 H 0.11 -0.27 0.09 -0.55 8.43 7.82 2en0A16 GLY 17 HA2 0.05 0.28 0.28 -0.51 4.01 4.11 2en0A16 GLY 17 HA3 0.03 0.25 0.83 -0.51 4.01 4.61 2en0A16 LYS 18 H 0.13 -0.15 0.15 -0.55 8.42 8.00 2en0A16 LYS 18 HA -0.15 0.18 0.71 -0.75 4.32 4.30 2en0A16 LYS 18 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.83 2en0A16 LYS 18 HB3 -0.09 -0.05 0.08 -0.04 1.79 1.69 2en0A16 LYS 18 HG2 -1.05 0.08 -0.09 -0.04 1.46 0.36 2en0A16 LYS 18 HG3 -0.32 0.04 0.05 -0.04 1.46 1.18 2en0A16 LYS 18 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.57 2en0A16 LYS 18 HD3 -0.40 -0.03 -0.02 -0.04 1.68 1.19 2en0A16 LYS 18 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2en0A16 LYS 18 HE3 -0.22 0.01 -0.01 -0.04 2.99 2.73 2en0A16 ALA 19 H -0.27 0.17 0.20 -0.55 8.40 7.95 2en0A16 ALA 19 HA 0.03 0.29 0.82 -0.75 4.34 4.73 2en0A16 ALA 19 HB3 -0.06 0.04 -0.04 -0.04 1.41 1.31 2en0A16 PHE 20 H 0.27 0.75 0.14 -0.55 8.34 8.94 2en0A16 PHE 20 HA 0.00 0.11 0.87 -0.75 4.62 4.85 2en0A16 PHE 20 HB2 0.00 0.10 0.19 -0.04 3.15 3.40 2en0A16 PHE 20 HB3 -0.04 -0.15 0.01 -0.04 3.06 2.84 2en0A16 PHE 20 HD2 -0.01 0.08 -0.12 -0.04 7.28 7.18 2en0A16 PHE 20 HE2 -0.14 0.01 -0.05 -0.04 7.38 7.15 2en0A16 PHE 20 HZ -1.36 -0.04 -0.06 -0.04 7.32 5.83 2en0A16 GLY 21 H 0.07 0.22 0.06 -0.55 8.43 8.24 2en0A16 GLY 21 HA2 0.15 0.06 0.44 -0.51 4.01 4.15 2en0A16 GLY 21 HA3 0.08 0.06 0.37 -0.51 4.01 4.01 2en0A16 LEU 22 H 0.09 -0.06 -0.80 -0.55 8.37 7.05 2en0A16 LEU 22 HA -0.11 0.23 0.95 -0.75 4.35 4.67 2en0A16 LEU 22 HB2 -0.02 0.01 0.01 -0.04 1.64 1.59 2en0A16 LEU 22 HB3 -0.13 -0.20 -0.02 -0.04 1.64 1.25 2en0A16 LEU 22 HG 0.00 0.05 -0.14 -0.04 1.64 1.52 2en0A16 LEU 22 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2en0A16 LEU 22 HD23 -0.03 0.01 0.08 -0.04 0.89 0.92 2en0A16 LYS 23 H -0.54 0.17 0.18 -0.55 8.42 7.68 2en0A16 LYS 23 HA -1.58 0.19 0.56 -0.75 4.32 2.74 2en0A16 LYS 23 HB2 -0.47 0.08 0.15 -0.04 1.87 1.60 2en0A16 LYS 23 HB3 -0.24 -0.08 0.20 -0.04 1.79 1.63 2en0A16 LYS 23 HG2 -0.07 -0.01 -0.13 -0.04 1.46 1.20 2en0A16 LYS 23 HG3 0.13 0.03 0.04 -0.04 1.46 1.62 2en0A16 LYS 23 HD2 0.30 0.03 0.02 -0.04 1.69 2.00 2en0A16 LYS 23 HD3 0.05 -0.00 0.02 -0.04 1.68 1.70 2en0A16 LYS 23 HE2 0.05 0.00 -0.02 -0.04 2.99 2.99 2en0A16 LYS 23 HE3 0.15 0.00 -0.02 -0.04 2.99 3.09 2en0A16 SER 24 H -0.21 0.15 0.09 -0.55 8.46 7.95 2en0A16 SER 24 HA -0.12 0.10 0.36 -0.75 4.49 4.07 2en0A16 SER 24 HB2 -0.07 0.08 0.03 -0.04 3.95 3.95 2en0A16 SER 24 HB3 -0.08 0.05 0.13 -0.04 3.93 3.98 2en0A16 GLN 25 H -0.16 0.00 -0.58 -0.55 8.47 7.18 2en0A16 GLN 25 HA -0.10 0.07 0.29 -0.75 4.36 3.88 2en0A16 GLN 25 HB2 -0.01 0.16 -0.05 -0.04 2.15 2.22 2en0A16 GLN 25 HB3 0.16 0.06 -0.04 -0.04 2.02 2.16 2en0A16 GLN 25 HG2 -0.04 -0.10 -0.04 -0.04 2.40 2.18 2en0A16 GLN 25 HG3 0.06 0.00 -0.02 -0.04 2.39 2.39 2en0A16 GLN 25 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2en0A16 GLN 25 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 2en0A16 LEU 26 H -0.32 0.41 -0.28 -0.55 8.37 7.64 2en0A16 LEU 26 HA -1.42 0.05 0.50 -0.75 4.35 2.73 2en0A16 LEU 26 HB2 -0.09 0.09 0.07 -0.04 1.64 1.66 2en0A16 LEU 26 HB3 -0.12 0.14 0.18 -0.04 1.64 1.79 2en0A16 LEU 26 HG -0.04 -0.04 -0.31 -0.04 1.64 1.22 2en0A16 LEU 26 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 2en0A16 LEU 26 HD23 0.18 -0.01 -0.22 -0.04 0.89 0.80 2en0A16 ILE 27 H -0.18 0.44 -0.05 -0.55 8.25 7.90 2en0A16 ILE 27 HA -0.06 0.02 0.35 -0.75 4.18 3.73 2en0A16 ILE 27 HB -0.08 0.08 0.12 -0.04 1.89 1.96 2en0A16 ILE 27 HG12 -0.03 0.01 -0.02 -0.04 1.49 1.40 2en0A16 ILE 27 HG13 -0.11 0.20 -0.12 -0.04 1.21 1.14 2en0A16 ILE 27 HG23 -0.04 -0.00 -0.04 -0.04 0.93 0.82 2en0A16 ILE 27 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 2en0A16 ILE 28 H -0.14 0.56 -0.23 -0.55 8.25 7.89 2en0A16 ILE 28 HA -0.06 0.06 0.43 -0.75 4.18 3.85 2en0A16 ILE 28 HB -0.08 0.09 0.05 -0.04 1.89 1.91 2en0A16 ILE 28 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.38 2en0A16 ILE 28 HG13 -0.07 0.01 0.03 -0.04 1.21 1.13 2en0A16 ILE 28 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2en0A16 ILE 28 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 2en0A16 HIS 29 H -0.17 0.27 -0.31 -0.55 8.41 7.65 2en0A16 HIS 29 HA -0.09 0.07 0.50 -0.75 4.63 4.36 2en0A16 HIS 29 HB2 -0.30 0.06 0.14 -0.04 3.26 3.12 2en0A16 HIS 29 HB3 -0.56 0.06 0.26 -0.04 3.20 2.92 2en0A16 HIS 29 HD2 0.20 -0.06 -0.07 -0.04 6.97 7.00 2en0A16 HIS 29 HE1 0.12 0.03 -0.03 -0.04 7.75 7.84 2en0A16 GLU 30 H -0.04 0.82 0.08 -0.55 8.60 8.91 2en0A16 GLU 30 HA 0.12 -0.07 0.35 -0.75 4.29 3.94 2en0A16 GLU 30 HB2 -0.00 0.17 0.05 -0.04 2.09 2.26 2en0A16 GLU 30 HB3 0.07 -0.04 0.08 -0.04 1.99 2.06 2en0A16 GLU 30 HG2 0.14 -0.16 0.06 -0.04 2.34 2.34 2en0A16 GLU 30 HG3 0.04 0.23 0.07 -0.04 2.34 2.64 2en0A16 ARG 31 H -0.10 0.19 -1.19 -0.55 8.46 6.81 2en0A16 ARG 31 HA -0.05 -0.03 0.34 -0.75 4.34 3.85 2en0A16 ARG 31 HB2 -0.09 0.24 0.11 -0.04 1.90 2.11 2en0A16 ARG 31 HB3 -0.06 -0.08 0.03 -0.04 1.80 1.65 2en0A16 ARG 31 HG2 -0.04 -0.09 0.04 -0.04 1.67 1.53 2en0A16 ARG 31 HG3 -0.06 0.18 0.14 -0.04 1.67 1.88 2en0A16 ARG 31 HD2 -0.04 -0.11 0.03 -0.04 3.22 3.05 2en0A16 ARG 31 HD3 -0.05 0.16 0.17 -0.04 3.22 3.46 2en0A16 ILE 32 H -0.29 0.70 -0.13 -0.55 8.25 7.98 2en0A16 ILE 32 HA -0.17 0.05 0.37 -0.75 4.18 3.67 2en0A16 ILE 32 HB -0.30 -0.03 0.06 -0.04 1.89 1.58 2en0A16 ILE 32 HG12 -0.94 0.18 0.02 -0.04 1.49 0.71 2en0A16 ILE 32 HG13 -1.41 0.08 -0.30 -0.04 1.21 -0.46 2en0A16 ILE 32 HG23 -0.28 -0.03 0.11 -0.04 0.93 0.69 2en0A16 ILE 32 HD13 -0.64 -0.04 -0.08 -0.04 0.88 0.09 2en0A16 HIS 33 H -0.29 0.19 -0.35 -0.55 8.41 7.42 2en0A16 HIS 33 HA -0.03 0.21 0.58 -0.75 4.63 4.63 2en0A16 HIS 33 HB2 -0.03 0.02 0.10 -0.04 3.26 3.31 2en0A16 HIS 33 HB3 -0.01 0.01 -0.04 -0.04 3.20 3.11 2en0A16 HIS 33 HD2 -0.03 -0.06 0.04 -0.04 6.97 6.88 2en0A16 HIS 33 HE1 0.03 0.03 -0.17 -0.04 7.75 7.59 2en0A16 THR 34 H 0.04 0.46 0.09 -0.55 8.28 8.31 2en0A16 THR 34 HA 0.03 -0.06 0.31 -0.75 4.39 3.92 2en0A16 THR 34 HB -0.00 -0.08 0.04 -0.04 4.32 4.24 2en0A16 THR 34 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 2en0A16 GLY 35 H -0.02 0.28 -0.62 -0.55 8.43 7.53 2en0A16 GLY 35 HA2 -0.01 0.04 0.83 -0.51 4.01 4.36 2en0A16 GLY 35 HA3 -0.02 -0.07 0.22 -0.51 4.01 3.64 2en0A16 GLU 36 H -0.01 -0.06 0.16 -0.55 8.60 8.15 2en0A16 GLU 36 HA 0.00 0.25 0.63 -0.75 4.29 4.42 2en0A16 GLU 36 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 2en0A16 GLU 36 HB3 -0.00 -0.17 0.23 -0.04 1.99 2.00 2en0A16 GLU 36 HG2 -0.00 -0.00 -0.25 -0.04 2.34 2.05 2en0A16 GLU 36 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 2en0A16 SER 37 H -0.01 -0.09 0.11 -0.55 8.46 7.93 2en0A16 SER 37 HA -0.01 -0.04 0.38 -0.75 4.49 4.07 2en0A16 SER 37 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.00 2en0A16 SER 37 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 2en0A16 GLY 38 H -0.01 -0.01 0.18 -0.55 8.43 8.04 2en0A16 GLY 38 HA2 -0.02 -0.07 0.38 -0.51 4.01 3.79 2en0A16 GLY 38 HA3 -0.03 0.30 0.97 -0.51 4.01 4.74 2en0A16 PRO 39 HA 0.00 0.06 0.40 -0.51 4.44 4.40 2en0A16 PRO 39 HB2 0.01 0.01 0.09 -0.04 2.28 2.35 2en0A16 PRO 39 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 2en0A16 PRO 39 HG2 -0.01 0.05 -0.01 -0.04 2.03 2.02 2en0A16 PRO 39 HG3 -0.00 0.01 0.07 -0.04 2.03 2.06 2en0A16 PRO 39 HD2 -0.03 0.17 0.23 -0.04 3.68 4.01 2en0A16 PRO 39 HD3 -0.01 0.07 0.18 -0.04 3.65 3.85 2en0A16 SER 40 H -0.01 0.13 -0.81 -0.55 8.46 7.22 2en0A16 SER 40 HA 0.05 0.04 0.86 -0.75 4.49 4.68 2en0A16 SER 40 HB2 -0.01 -0.11 -0.12 -0.04 3.95 3.67 2en0A16 SER 40 HB3 0.00 0.31 -0.08 -0.04 3.93 4.12 2en0A16 SER 41 H 0.05 -0.01 0.11 -0.55 8.46 8.06 2en0A16 SER 41 HA 0.02 0.33 0.92 -0.75 4.49 5.01 2en0A16 SER 41 HB2 0.02 0.04 -0.03 -0.04 3.95 3.94 2en0A16 SER 41 HB3 0.02 -0.14 0.12 -0.04 3.93 3.89 2en0A16 GLY 42 H 0.03 0.03 0.07 -0.55 8.43 8.02 2en0A16 GLY 42 HA2 0.01 0.04 0.17 -0.51 4.01 3.72 2en0A16 GLY 42 HA3 0.02 0.32 0.70 -0.51 4.01 4.54