============================================================================= 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 -7.557 8.273 8.177 -99.200 -91.000 PHE 20 1.000 -3.659 1.670 4.310 -99.200 -91.000 HIS 29 0.900 -0.386 1.014 0.880 -99.200 -91.000 HIS 33 0.900 0.853 3.422 -4.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en0A11 GLY 1 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.64 2en0A11 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.60 2en0A11 SER 2 H -0.00 0.21 0.11 -0.55 8.46 8.23 2en0A11 SER 2 HA -0.00 0.15 0.71 -0.75 4.49 4.59 2en0A11 SER 2 HB2 -0.00 0.16 -0.24 -0.04 3.95 3.83 2en0A11 SER 2 HB3 -0.00 -0.08 -0.09 -0.04 3.93 3.72 2en0A11 SER 3 H -0.00 0.17 0.11 -0.55 8.46 8.19 2en0A11 SER 3 HA -0.00 0.13 0.48 -0.75 4.49 4.35 2en0A11 SER 3 HB2 -0.00 -0.06 0.15 -0.04 3.95 4.00 2en0A11 SER 3 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 2en0A11 GLY 4 H -0.00 0.11 -0.07 -0.55 8.43 7.92 2en0A11 GLY 4 HA2 -0.00 0.23 0.88 -0.51 4.01 4.62 2en0A11 GLY 4 HA3 -0.00 0.03 0.34 -0.51 4.01 3.87 2en0A11 SER 5 H -0.00 0.32 -0.43 -0.55 8.46 7.80 2en0A11 SER 5 HA -0.01 0.08 0.30 -0.75 4.49 4.10 2en0A11 SER 5 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 2en0A11 SER 5 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 2en0A11 SER 6 H -0.01 0.03 -0.16 -0.55 8.46 7.78 2en0A11 SER 6 HA -0.01 0.04 0.33 -0.75 4.49 4.09 2en0A11 SER 6 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 2en0A11 SER 6 HB3 -0.00 -0.08 0.00 -0.04 3.93 3.81 2en0A11 GLY 7 H -0.00 -0.07 -0.32 -0.55 8.43 7.49 2en0A11 GLY 7 HA2 -0.00 -0.07 0.33 -0.51 4.01 3.75 2en0A11 GLY 7 HA3 -0.01 0.14 0.29 -0.51 4.01 3.92 2en0A11 GLN 8 H 0.00 0.16 0.12 -0.55 8.47 8.21 2en0A11 GLN 8 HA -0.00 0.21 0.79 -0.75 4.36 4.61 2en0A11 GLN 8 HB2 0.01 0.00 -0.06 -0.04 2.15 2.07 2en0A11 GLN 8 HB3 0.00 0.06 -0.16 -0.04 2.02 1.88 2en0A11 GLN 8 HG2 0.02 0.00 0.09 -0.04 2.40 2.47 2en0A11 GLN 8 HG3 0.01 0.02 -0.03 -0.04 2.39 2.35 2en0A11 GLN 8 HE21 0.02 0.02 0.11 -0.04 6.97 7.07 2en0A11 GLN 8 HE22 0.01 0.01 0.05 -0.04 7.69 7.72 2en0A11 LYS 9 H 0.01 0.26 -0.05 -0.55 8.42 8.09 2en0A11 LYS 9 HA 0.09 0.16 0.62 -0.75 4.32 4.43 2en0A11 LYS 9 HB2 -0.00 0.06 -0.13 -0.04 1.87 1.75 2en0A11 LYS 9 HB3 0.08 -0.09 -0.53 -0.04 1.79 1.20 2en0A11 LYS 9 HG2 0.04 -0.04 -0.09 -0.04 1.46 1.33 2en0A11 LYS 9 HG3 -0.01 -0.02 -0.68 -0.04 1.46 0.72 2en0A11 LYS 9 HD2 -0.12 0.07 -0.35 -0.04 1.69 1.24 2en0A11 LYS 9 HD3 -0.08 -0.23 -0.16 -0.04 1.68 1.17 2en0A11 LYS 9 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.80 2en0A11 LYS 9 HE3 -0.06 0.06 -0.12 -0.04 2.99 2.83 2en0A11 PRO 10 HA -0.05 0.10 0.40 -0.51 4.44 4.38 2en0A11 PRO 10 HB2 -0.37 0.03 -0.04 -0.04 2.28 1.86 2en0A11 PRO 10 HB3 -0.12 0.03 0.05 -0.04 2.02 1.95 2en0A11 PRO 10 HG2 -0.31 -0.03 0.06 -0.04 2.03 1.71 2en0A11 PRO 10 HG3 -0.07 0.06 0.05 -0.04 2.03 2.03 2en0A11 PRO 10 HD2 0.19 0.17 0.13 -0.04 3.68 4.12 2en0A11 PRO 10 HD3 0.04 0.13 -0.03 -0.04 3.65 3.75 2en0A11 TYR 11 H 0.14 0.20 -0.10 -0.55 8.29 7.98 2en0A11 TYR 11 HA 0.06 0.04 0.42 -0.75 4.56 4.33 2en0A11 TYR 11 HB2 0.16 0.18 0.26 -0.04 3.06 3.61 2en0A11 TYR 11 HB3 0.07 -0.04 0.08 -0.04 2.98 3.05 2en0A11 TYR 11 HD2 0.04 0.14 -0.05 -0.04 7.15 7.25 2en0A11 TYR 11 HE2 0.02 0.08 -0.01 -0.04 6.85 6.90 2en0A11 VAL 12 H 0.09 0.26 0.32 -0.55 8.24 8.36 2en0A11 VAL 12 HA 0.17 0.19 0.79 -0.75 4.13 4.52 2en0A11 VAL 12 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 2en0A11 VAL 12 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 2en0A11 VAL 12 HG23 0.03 0.06 -0.13 -0.04 0.95 0.86 2en0A11 CYS 13 H 0.21 0.65 0.09 -0.55 8.50 8.91 2en0A11 CYS 13 HA 0.17 0.09 0.55 -0.75 4.58 4.64 2en0A11 CYS 13 HB2 0.43 0.30 0.25 -0.04 2.97 3.91 2en0A11 CYS 13 HB3 0.25 -0.56 0.29 -0.04 2.97 2.90 2en0A11 ASN 14 H 0.07 0.19 0.21 -0.55 8.53 8.46 2en0A11 ASN 14 HA 0.03 0.22 0.58 -0.75 4.76 4.83 2en0A11 ASN 14 HB2 0.02 -0.03 0.10 -0.04 2.88 2.93 2en0A11 ASN 14 HB3 0.00 0.05 0.12 -0.04 2.79 2.91 2en0A11 ASN 14 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 2en0A11 ASN 14 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2en0A11 GLU 15 H 0.01 -0.15 -0.26 -0.55 8.60 7.65 2en0A11 GLU 15 HA -0.18 0.26 0.74 -0.75 4.29 4.35 2en0A11 GLU 15 HB2 -0.48 -0.14 0.10 -0.04 2.09 1.53 2en0A11 GLU 15 HB3 -1.55 0.09 -0.04 -0.04 1.99 0.45 2en0A11 GLU 15 HG2 -0.36 0.03 -0.00 -0.04 2.34 1.96 2en0A11 GLU 15 HG3 -0.25 0.10 -0.03 -0.04 2.34 2.13 2en0A11 CYS 16 H 0.07 -0.24 -0.01 -0.55 8.50 7.78 2en0A11 CYS 16 HA 0.04 0.31 0.89 -0.75 4.58 5.06 2en0A11 CYS 16 HB2 0.15 0.07 -0.01 -0.04 2.97 3.13 2en0A11 CYS 16 HB3 0.25 0.06 -0.08 -0.04 2.97 3.16 2en0A11 GLY 17 H 0.12 -0.27 0.11 -0.55 8.43 7.84 2en0A11 GLY 17 HA2 0.05 0.30 0.31 -0.51 4.01 4.16 2en0A11 GLY 17 HA3 0.03 0.24 0.88 -0.51 4.01 4.65 2en0A11 LYS 18 H 0.14 -0.16 0.17 -0.55 8.42 8.00 2en0A11 LYS 18 HA -0.14 0.18 0.65 -0.75 4.32 4.26 2en0A11 LYS 18 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.83 2en0A11 LYS 18 HB3 -0.07 -0.06 0.09 -0.04 1.79 1.70 2en0A11 LYS 18 HG2 -1.14 0.07 -0.11 -0.04 1.46 0.24 2en0A11 LYS 18 HG3 -0.35 0.04 0.06 -0.04 1.46 1.17 2en0A11 LYS 18 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 2en0A11 LYS 18 HD3 -0.45 -0.04 -0.02 -0.04 1.68 1.13 2en0A11 LYS 18 HE2 -0.26 -0.00 -0.02 -0.04 2.99 2.67 2en0A11 LYS 18 HE3 -0.19 0.03 -0.00 -0.04 2.99 2.79 2en0A11 ALA 19 H -0.25 0.19 0.21 -0.55 8.40 8.00 2en0A11 ALA 19 HA 0.06 0.29 0.82 -0.75 4.34 4.76 2en0A11 ALA 19 HB3 -0.05 0.06 -0.03 -0.04 1.41 1.35 2en0A11 PHE 20 H 0.30 0.77 0.14 -0.55 8.34 9.01 2en0A11 PHE 20 HA 0.00 0.13 0.92 -0.75 4.62 4.92 2en0A11 PHE 20 HB2 0.00 0.12 0.19 -0.04 3.15 3.43 2en0A11 PHE 20 HB3 -0.04 -0.15 0.02 -0.04 3.06 2.84 2en0A11 PHE 20 HD2 -0.01 0.11 -0.11 -0.04 7.28 7.22 2en0A11 PHE 20 HE2 -0.13 0.02 -0.05 -0.04 7.38 7.17 2en0A11 PHE 20 HZ -1.31 -0.04 -0.05 -0.04 7.32 5.88 2en0A11 GLY 21 H 0.07 0.23 0.11 -0.55 8.43 8.29 2en0A11 GLY 21 HA2 0.15 0.08 0.50 -0.51 4.01 4.23 2en0A11 GLY 21 HA3 0.08 0.06 0.41 -0.51 4.01 4.05 2en0A11 LEU 22 H 0.09 -0.04 -0.73 -0.55 8.37 7.15 2en0A11 LEU 22 HA -0.10 0.24 0.97 -0.75 4.35 4.70 2en0A11 LEU 22 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 2en0A11 LEU 22 HB3 -0.14 -0.20 -0.01 -0.04 1.64 1.26 2en0A11 LEU 22 HG 0.01 0.06 -0.15 -0.04 1.64 1.51 2en0A11 LEU 22 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2en0A11 LEU 22 HD23 -0.03 0.01 0.09 -0.04 0.89 0.93 2en0A11 LYS 23 H -0.54 0.18 0.17 -0.55 8.42 7.67 2en0A11 LYS 23 HA -1.56 0.19 0.57 -0.75 4.32 2.76 2en0A11 LYS 23 HB2 -0.48 0.08 0.16 -0.04 1.87 1.59 2en0A11 LYS 23 HB3 -0.24 -0.10 0.22 -0.04 1.79 1.63 2en0A11 LYS 23 HG2 -0.08 -0.02 -0.14 -0.04 1.46 1.18 2en0A11 LYS 23 HG3 0.14 0.04 0.04 -0.04 1.46 1.63 2en0A11 LYS 23 HD2 0.23 0.03 0.03 -0.04 1.69 1.93 2en0A11 LYS 23 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 2en0A11 LYS 23 HE2 0.07 0.03 -0.00 -0.04 2.99 3.04 2en0A11 LYS 23 HE3 0.08 -0.01 -0.02 -0.04 2.99 2.99 2en0A11 SER 24 H -0.21 0.16 0.11 -0.55 8.46 7.97 2en0A11 SER 24 HA -0.12 0.09 0.36 -0.75 4.49 4.07 2en0A11 SER 24 HB2 -0.09 -0.04 0.11 -0.04 3.95 3.89 2en0A11 SER 24 HB3 -0.08 0.08 -0.05 -0.04 3.93 3.85 2en0A11 GLN 25 H -0.17 -0.00 -0.60 -0.55 8.47 7.16 2en0A11 GLN 25 HA -0.09 0.07 0.29 -0.75 4.36 3.89 2en0A11 GLN 25 HB2 -0.01 0.14 -0.06 -0.04 2.15 2.17 2en0A11 GLN 25 HB3 0.17 0.06 -0.04 -0.04 2.02 2.18 2en0A11 GLN 25 HG2 -0.04 -0.10 -0.04 -0.04 2.40 2.18 2en0A11 GLN 25 HG3 0.05 0.01 -0.01 -0.04 2.39 2.40 2en0A11 GLN 25 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 2en0A11 GLN 25 HE22 -0.00 0.06 -0.04 -0.04 7.69 7.67 2en0A11 LEU 26 H -0.34 0.45 -0.26 -0.55 8.37 7.68 2en0A11 LEU 26 HA -1.56 0.06 0.52 -0.75 4.35 2.62 2en0A11 LEU 26 HB2 -0.23 0.09 0.08 -0.04 1.64 1.55 2en0A11 LEU 26 HB3 -0.17 0.14 0.18 -0.04 1.64 1.75 2en0A11 LEU 26 HG -0.07 -0.05 -0.28 -0.04 1.64 1.20 2en0A11 LEU 26 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.94 2en0A11 LEU 26 HD23 0.16 -0.00 -0.24 -0.04 0.89 0.77 2en0A11 ILE 27 H -0.20 0.40 -0.07 -0.55 8.25 7.83 2en0A11 ILE 27 HA -0.07 0.02 0.36 -0.75 4.18 3.74 2en0A11 ILE 27 HB -0.09 0.08 0.12 -0.04 1.89 1.97 2en0A11 ILE 27 HG12 -0.05 0.00 -0.03 -0.04 1.49 1.38 2en0A11 ILE 27 HG13 -0.12 0.14 -0.17 -0.04 1.21 1.01 2en0A11 ILE 27 HG23 -0.04 0.00 -0.04 -0.04 0.93 0.81 2en0A11 ILE 27 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 2en0A11 ILE 28 H -0.14 0.56 -0.22 -0.55 8.25 7.91 2en0A11 ILE 28 HA -0.06 0.07 0.44 -0.75 4.18 3.87 2en0A11 ILE 28 HB -0.07 0.10 0.04 -0.04 1.89 1.92 2en0A11 ILE 28 HG12 -0.04 -0.01 -0.00 -0.04 1.49 1.39 2en0A11 ILE 28 HG13 -0.07 0.00 0.02 -0.04 1.21 1.13 2en0A11 ILE 28 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.83 2en0A11 ILE 28 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.66 2en0A11 HIS 29 H -0.16 0.25 -0.34 -0.55 8.41 7.62 2en0A11 HIS 29 HA -0.08 0.08 0.52 -0.75 4.63 4.40 2en0A11 HIS 29 HB2 -0.17 0.06 0.13 -0.04 3.26 3.25 2en0A11 HIS 29 HB3 -0.54 0.08 0.26 -0.04 3.20 2.96 2en0A11 HIS 29 HD2 0.18 -0.04 -0.06 -0.04 6.97 7.00 2en0A11 HIS 29 HE1 0.11 0.04 -0.02 -0.04 7.75 7.84 2en0A11 GLU 30 H -0.05 0.82 0.07 -0.55 8.60 8.89 2en0A11 GLU 30 HA 0.04 -0.06 0.37 -0.75 4.29 3.89 2en0A11 GLU 30 HB2 -0.01 0.17 0.06 -0.04 2.09 2.27 2en0A11 GLU 30 HB3 0.05 -0.05 0.10 -0.04 1.99 2.05 2en0A11 GLU 30 HG2 0.14 -0.16 0.07 -0.04 2.34 2.35 2en0A11 GLU 30 HG3 0.03 0.24 0.10 -0.04 2.34 2.67 2en0A11 ARG 31 H -0.11 0.20 -1.17 -0.55 8.46 6.83 2en0A11 ARG 31 HA -0.06 -0.00 0.37 -0.75 4.34 3.90 2en0A11 ARG 31 HB2 -0.09 0.26 0.10 -0.04 1.90 2.13 2en0A11 ARG 31 HB3 -0.06 -0.06 0.05 -0.04 1.80 1.69 2en0A11 ARG 31 HG2 -0.04 -0.08 0.04 -0.04 1.67 1.55 2en0A11 ARG 31 HG3 -0.06 0.21 0.14 -0.04 1.67 1.92 2en0A11 ARG 31 HD2 -0.04 -0.10 0.02 -0.04 3.22 3.06 2en0A11 ARG 31 HD3 -0.05 0.16 0.18 -0.04 3.22 3.46 2en0A11 ILE 32 H -0.30 0.71 -0.17 -0.55 8.25 7.95 2en0A11 ILE 32 HA -0.16 0.05 0.41 -0.75 4.18 3.73 2en0A11 ILE 32 HB -0.28 -0.02 0.07 -0.04 1.89 1.62 2en0A11 ILE 32 HG12 -0.99 0.19 0.06 -0.04 1.49 0.70 2en0A11 ILE 32 HG13 -1.31 0.03 -0.31 -0.04 1.21 -0.41 2en0A11 ILE 32 HG23 -0.27 -0.03 0.11 -0.04 0.93 0.71 2en0A11 ILE 32 HD13 -0.53 -0.03 -0.05 -0.04 0.88 0.23 2en0A11 HIS 33 H -0.30 0.22 -0.30 -0.55 8.41 7.49 2en0A11 HIS 33 HA -0.04 0.13 0.60 -0.75 4.63 4.58 2en0A11 HIS 33 HB2 -0.04 0.06 0.11 -0.04 3.26 3.35 2en0A11 HIS 33 HB3 -0.02 0.01 0.00 -0.04 3.20 3.15 2en0A11 HIS 33 HD2 -0.02 0.09 -0.09 -0.04 6.97 6.90 2en0A11 HIS 33 HE1 0.14 -0.13 -0.05 -0.04 7.75 7.66 2en0A11 THR 34 H 0.02 0.48 0.05 -0.55 8.28 8.29 2en0A11 THR 34 HA 0.03 -0.05 0.29 -0.75 4.39 3.90 2en0A11 THR 34 HB -0.00 -0.03 -0.00 -0.04 4.32 4.25 2en0A11 THR 34 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.06 2en0A11 GLY 35 H -0.02 0.31 -0.39 -0.55 8.43 7.78 2en0A11 GLY 35 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 2en0A11 GLY 35 HA3 -0.01 0.01 0.25 -0.51 4.01 3.74 2en0A11 GLU 36 H 0.00 0.16 0.11 -0.55 8.60 8.32 2en0A11 GLU 36 HA -0.00 0.03 0.52 -0.75 4.29 4.09 2en0A11 GLU 36 HB2 -0.01 0.12 -0.28 -0.04 2.09 1.89 2en0A11 GLU 36 HB3 -0.00 -0.03 -0.06 -0.04 1.99 1.86 2en0A11 GLU 36 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.31 2en0A11 GLU 36 HG3 -0.00 -0.00 0.09 -0.04 2.34 2.38 2en0A11 SER 37 H 0.00 0.10 0.13 -0.55 8.46 8.14 2en0A11 SER 37 HA 0.00 -0.01 0.39 -0.75 4.49 4.12 2en0A11 SER 37 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 2en0A11 SER 37 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 2en0A11 GLY 38 H 0.00 0.15 0.26 -0.55 8.43 8.29 2en0A11 GLY 38 HA2 0.00 0.10 0.69 -0.51 4.01 4.28 2en0A11 GLY 38 HA3 0.00 0.09 0.33 -0.51 4.01 3.92 2en0A11 PRO 39 HA 0.00 -0.00 0.51 -0.51 4.44 4.44 2en0A11 PRO 39 HB2 0.00 0.07 0.01 -0.04 2.28 2.31 2en0A11 PRO 39 HB3 0.00 -0.00 0.12 -0.04 2.02 2.09 2en0A11 PRO 39 HG2 0.00 0.03 0.14 -0.04 2.03 2.16 2en0A11 PRO 39 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2en0A11 PRO 39 HD2 0.00 0.13 0.25 -0.04 3.68 4.01 2en0A11 PRO 39 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 2en0A11 SER 40 H 0.00 0.08 0.25 -0.55 8.46 8.24 2en0A11 SER 40 HA 0.00 0.21 0.82 -0.75 4.49 4.77 2en0A11 SER 40 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 2en0A11 SER 40 HB3 0.01 0.05 0.05 -0.04 3.93 3.99 2en0A11 SER 41 H 0.00 0.22 0.04 -0.55 8.46 8.18 2en0A11 SER 41 HA 0.00 0.14 0.90 -0.75 4.49 4.78 2en0A11 SER 41 HB2 0.00 0.03 -0.10 -0.04 3.95 3.84 2en0A11 SER 41 HB3 0.00 0.01 0.20 -0.04 3.93 4.10 2en0A11 GLY 42 H 0.00 0.13 -0.10 -0.55 8.43 7.91 2en0A11 GLY 42 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 2en0A11 GLY 42 HA3 0.00 0.19 0.46 -0.51 4.01 4.15