============================================================================= 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 12 0.840 4.708 4.113 3.017 -99.200 -91.000 PHE 21 1.000 -1.757 3.216 -2.373 -99.200 -91.000 HIS 26 0.900 -1.094 9.358 0.661 -99.200 -91.000 HIS 30 0.900 -5.706 0.286 -2.573 -99.200 -91.000 HIS 34 0.900 -8.014 -4.770 -2.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en2A13 GLY 1 HA2 0.01 -0.12 0.20 -0.51 4.01 3.59 2en2A13 GLY 1 HA3 0.00 -0.00 0.10 -0.51 4.01 3.60 2en2A13 SER 2 H 0.00 -0.01 0.07 -0.55 8.46 7.98 2en2A13 SER 2 HA -0.00 0.22 0.84 -0.75 4.49 4.80 2en2A13 SER 2 HB2 -0.00 -0.01 0.00 -0.04 3.95 3.90 2en2A13 SER 2 HB3 0.00 0.08 -0.13 -0.04 3.93 3.85 2en2A13 SER 3 H -0.00 0.02 0.13 -0.55 8.46 8.07 2en2A13 SER 3 HA -0.01 0.13 0.69 -0.75 4.49 4.55 2en2A13 SER 3 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.06 2en2A13 SER 3 HB3 -0.02 0.04 0.00 -0.04 3.93 3.92 2en2A13 GLY 4 H -0.01 0.20 -0.04 -0.55 8.43 8.03 2en2A13 GLY 4 HA2 -0.01 0.20 0.73 -0.51 4.01 4.42 2en2A13 GLY 4 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.75 2en2A13 SER 5 H -0.01 0.16 0.07 -0.55 8.46 8.14 2en2A13 SER 5 HA -0.01 -0.00 0.46 -0.75 4.49 4.18 2en2A13 SER 5 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 2en2A13 SER 5 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 2en2A13 SER 6 H -0.02 0.09 0.28 -0.55 8.46 8.26 2en2A13 SER 6 HA -0.01 0.21 0.80 -0.75 4.49 4.73 2en2A13 SER 6 HB2 -0.03 -0.10 0.10 -0.04 3.95 3.88 2en2A13 SER 6 HB3 -0.02 0.02 -0.08 -0.04 3.93 3.81 2en2A13 GLY 7 H -0.02 -0.03 0.11 -0.55 8.43 7.94 2en2A13 GLY 7 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 2en2A13 GLY 7 HA3 -0.01 0.21 0.70 -0.51 4.01 4.39 2en2A13 GLY 8 H -0.02 0.01 0.04 -0.55 8.43 7.92 2en2A13 GLY 8 HA2 -0.01 0.28 0.83 -0.51 4.01 4.61 2en2A13 GLY 8 HA3 -0.01 -0.05 0.29 -0.51 4.01 3.73 2en2A13 GLU 9 H -0.01 0.18 0.03 -0.55 8.60 8.26 2en2A13 GLU 9 HA -0.01 0.14 0.75 -0.75 4.29 4.41 2en2A13 GLU 9 HB2 -0.00 0.01 0.01 -0.04 2.09 2.06 2en2A13 GLU 9 HB3 -0.00 0.11 -0.07 -0.04 1.99 1.98 2en2A13 GLU 9 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 2en2A13 GLU 9 HG3 0.01 -0.03 0.17 -0.04 2.34 2.46 2en2A13 LYS 10 H -0.01 0.24 -0.04 -0.55 8.42 8.05 2en2A13 LYS 10 HA 0.04 0.14 0.63 -0.75 4.32 4.37 2en2A13 LYS 10 HB2 -0.00 -0.00 -0.02 -0.04 1.87 1.81 2en2A13 LYS 10 HB3 0.07 0.11 -0.07 -0.04 1.79 1.86 2en2A13 LYS 10 HG2 0.03 0.16 -0.24 -0.04 1.46 1.36 2en2A13 LYS 10 HG3 -0.01 -0.19 -0.68 -0.04 1.46 0.53 2en2A13 LYS 10 HD2 -0.09 0.01 -0.23 -0.04 1.69 1.34 2en2A13 LYS 10 HD3 -0.10 -0.10 -0.74 -0.04 1.68 0.70 2en2A13 LYS 10 HE2 -0.13 0.09 -0.11 -0.04 2.99 2.80 2en2A13 LYS 10 HE3 0.01 -0.04 -0.09 -0.04 2.99 2.83 2en2A13 PRO 11 HA -0.11 0.09 0.46 -0.51 4.44 4.36 2en2A13 PRO 11 HB2 -0.55 -0.00 -0.00 -0.04 2.28 1.69 2en2A13 PRO 11 HB3 -0.20 0.03 0.12 -0.04 2.02 1.92 2en2A13 PRO 11 HG2 -0.47 -0.05 0.14 -0.04 2.03 1.60 2en2A13 PRO 11 HG3 -0.16 0.05 0.15 -0.04 2.03 2.03 2en2A13 PRO 11 HD2 0.07 0.20 0.41 -0.04 3.68 4.33 2en2A13 PRO 11 HD3 -0.02 0.09 0.12 -0.04 3.65 3.79 2en2A13 TYR 12 H 0.03 0.26 -0.02 -0.55 8.29 8.00 2en2A13 TYR 12 HA 0.04 0.11 0.61 -0.75 4.56 4.58 2en2A13 TYR 12 HB2 0.12 -0.03 -0.11 -0.04 3.06 3.00 2en2A13 TYR 12 HB3 0.05 -0.02 -0.07 -0.04 2.98 2.89 2en2A13 TYR 12 HD2 0.00 0.12 -0.29 -0.04 7.15 6.94 2en2A13 TYR 12 HE2 -0.03 0.19 0.10 -0.04 6.85 7.06 2en2A13 LYS 13 H 0.15 0.21 0.18 -0.55 8.42 8.41 2en2A13 LYS 13 HA 0.18 0.17 0.93 -0.75 4.32 4.85 2en2A13 LYS 13 HB2 0.05 0.07 -0.13 -0.04 1.87 1.82 2en2A13 LYS 13 HB3 0.06 -0.05 0.01 -0.04 1.79 1.77 2en2A13 LYS 13 HG2 0.07 -0.08 -0.46 -0.04 1.46 0.96 2en2A13 LYS 13 HG3 0.03 0.17 -0.08 -0.04 1.46 1.55 2en2A13 LYS 13 HD2 0.02 0.00 -0.08 -0.04 1.69 1.59 2en2A13 LYS 13 HD3 0.03 -0.08 -0.14 -0.04 1.68 1.45 2en2A13 LYS 13 HE2 0.02 -0.04 -0.10 -0.04 2.99 2.83 2en2A13 LYS 13 HE3 0.03 0.04 -0.22 -0.04 2.99 2.80 2en2A13 CYS 14 H 0.19 0.68 -0.08 -0.55 8.50 8.74 2en2A13 CYS 14 HA 0.15 0.10 0.68 -0.75 4.58 4.76 2en2A13 CYS 14 HB2 0.39 0.08 -0.01 -0.04 2.97 3.39 2en2A13 CYS 14 HB3 0.24 -0.20 0.23 -0.04 2.97 3.20 2en2A13 GLU 15 H 0.07 0.23 0.21 -0.55 8.60 8.56 2en2A13 GLU 15 HA 0.03 0.19 0.43 -0.75 4.29 4.18 2en2A13 GLU 15 HB2 0.02 -0.02 0.07 -0.04 2.09 2.11 2en2A13 GLU 15 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 2en2A13 GLU 15 HG2 0.03 0.04 -0.05 -0.04 2.34 2.32 2en2A13 GLU 15 HG3 0.04 0.01 0.09 -0.04 2.34 2.44 2en2A13 THR 16 H 0.00 -0.03 -0.09 -0.55 8.28 7.62 2en2A13 THR 16 HA -0.09 0.13 0.36 -0.75 4.39 4.04 2en2A13 THR 16 HB -0.23 -0.13 0.07 -0.04 4.32 3.99 2en2A13 THR 16 HG23 -0.62 0.02 -0.07 -0.04 1.22 0.51 2en2A13 CYS 17 H -0.02 -0.20 -0.38 -0.55 8.50 7.35 2en2A13 CYS 17 HA -0.04 0.28 0.88 -0.75 4.58 4.95 2en2A13 CYS 17 HB2 0.10 0.07 0.01 -0.04 2.97 3.11 2en2A13 CYS 17 HB3 -0.06 0.01 -0.13 -0.04 2.97 2.75 2en2A13 GLY 18 H 0.07 -0.18 0.16 -0.55 8.43 7.93 2en2A13 GLY 18 HA2 0.03 0.10 0.36 -0.51 4.01 3.99 2en2A13 GLY 18 HA3 0.02 0.20 0.96 -0.51 4.01 4.67 2en2A13 ALA 19 H 0.11 -0.19 0.20 -0.55 8.40 7.97 2en2A13 ALA 19 HA -0.10 0.19 0.46 -0.75 4.34 4.14 2en2A13 ALA 19 HB3 -0.12 -0.01 0.11 -0.04 1.41 1.35 2en2A13 ARG 20 H -0.61 0.25 0.22 -0.55 8.46 7.77 2en2A13 ARG 20 HA 0.07 0.20 0.81 -0.75 4.34 4.67 2en2A13 ARG 20 HB2 -0.16 -0.06 -0.04 -0.04 1.90 1.60 2en2A13 ARG 20 HB3 -0.06 -0.00 0.01 -0.04 1.80 1.71 2en2A13 ARG 20 HG2 0.02 0.08 0.03 -0.04 1.67 1.76 2en2A13 ARG 20 HG3 -0.03 0.17 -0.42 -0.04 1.67 1.35 2en2A13 ARG 20 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.13 2en2A13 ARG 20 HD3 -0.05 -0.10 -0.08 -0.04 3.22 2.95 2en2A13 PHE 21 H 0.23 0.77 0.25 -0.55 8.34 9.04 2en2A13 PHE 21 HA 0.06 0.14 0.62 -0.75 4.62 4.69 2en2A13 PHE 21 HB2 0.03 -0.05 -0.11 -0.04 3.15 2.99 2en2A13 PHE 21 HB3 0.10 -0.07 0.13 -0.04 3.06 3.17 2en2A13 PHE 21 HD2 0.06 0.01 -0.29 -0.04 7.28 7.02 2en2A13 PHE 21 HE2 -0.08 -0.02 -0.17 -0.04 7.38 7.07 2en2A13 PHE 21 HZ -1.07 0.01 -0.05 -0.04 7.32 6.17 2en2A13 VAL 22 H 0.21 0.15 0.21 -0.55 8.24 8.26 2en2A13 VAL 22 HA 0.13 0.17 0.72 -0.75 4.13 4.39 2en2A13 VAL 22 HB 0.08 0.13 0.18 -0.04 2.12 2.47 2en2A13 VAL 22 HG13 0.11 -0.03 0.14 -0.04 0.97 1.15 2en2A13 VAL 22 HG23 0.05 0.00 -0.04 -0.04 0.95 0.92 2en2A13 GLN 23 H -0.27 0.06 0.08 -0.55 8.47 7.80 2en2A13 GLN 23 HA -0.06 0.29 0.98 -0.75 4.36 4.81 2en2A13 GLN 23 HB2 -1.13 0.02 0.09 -0.04 2.15 1.08 2en2A13 GLN 23 HB3 -0.44 -0.11 0.02 -0.04 2.02 1.44 2en2A13 GLN 23 HG2 -0.06 0.09 -0.21 -0.04 2.40 2.19 2en2A13 GLN 23 HG3 -0.09 0.06 -0.02 -0.04 2.39 2.30 2en2A13 GLN 23 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 2en2A13 GLN 23 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 2en2A13 VAL 24 H -1.12 0.29 0.15 -0.55 8.24 7.01 2en2A13 VAL 24 HA -1.00 0.05 0.38 -0.75 4.13 2.81 2en2A13 VAL 24 HB -0.93 0.08 0.15 -0.04 2.12 1.38 2en2A13 VAL 24 HG13 -0.21 -0.02 -0.10 -0.04 0.97 0.60 2en2A13 VAL 24 HG23 -0.15 0.01 0.03 -0.04 0.95 0.80 2en2A13 ALA 25 H -0.31 0.12 -0.19 -0.55 8.40 7.47 2en2A13 ALA 25 HA -0.09 0.10 0.26 -0.75 4.34 3.86 2en2A13 ALA 25 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 2en2A13 HIS 26 H -0.22 0.21 -0.72 -0.55 8.41 7.13 2en2A13 HIS 26 HA -0.13 0.18 0.58 -0.75 4.63 4.51 2en2A13 HIS 26 HB2 -0.02 -0.01 0.13 -0.04 3.26 3.32 2en2A13 HIS 26 HB3 0.10 0.06 0.04 -0.04 3.20 3.35 2en2A13 HIS 26 HD2 0.14 -0.03 0.10 -0.04 6.97 7.13 2en2A13 HIS 26 HE1 -0.00 0.05 -0.03 -0.04 7.75 7.72 2en2A13 LEU 27 H -0.45 0.28 0.04 -0.55 8.37 7.70 2en2A13 LEU 27 HA -1.88 0.07 0.34 -0.75 4.35 2.13 2en2A13 LEU 27 HB2 -0.23 0.03 -0.14 -0.04 1.64 1.26 2en2A13 LEU 27 HB3 -0.28 0.00 0.11 -0.04 1.64 1.42 2en2A13 LEU 27 HG -0.06 0.04 -0.37 -0.04 1.64 1.21 2en2A13 LEU 27 HD13 0.14 -0.03 -0.20 -0.04 0.93 0.80 2en2A13 LEU 27 HD23 0.19 0.04 -0.31 -0.04 0.89 0.77 2en2A13 ARG 28 H -0.25 0.69 0.04 -0.55 8.46 8.38 2en2A13 ARG 28 HA -0.07 0.01 0.33 -0.75 4.34 3.86 2en2A13 ARG 28 HB2 -0.06 0.02 0.03 -0.04 1.90 1.85 2en2A13 ARG 28 HB3 -0.11 -0.05 0.03 -0.04 1.80 1.63 2en2A13 ARG 28 HG2 -0.13 0.08 -0.13 -0.04 1.67 1.46 2en2A13 ARG 28 HG3 -0.07 0.07 -0.40 -0.04 1.67 1.23 2en2A13 ARG 28 HD2 -0.06 0.01 -0.10 -0.04 3.22 3.03 2en2A13 ARG 28 HD3 -0.10 -0.13 -0.26 -0.04 3.22 2.68 2en2A13 ALA 29 H -0.16 0.14 -1.07 -0.55 8.40 6.76 2en2A13 ALA 29 HA -0.05 0.11 0.63 -0.75 4.34 4.28 2en2A13 ALA 29 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 2en2A13 HIS 30 H -0.11 0.42 -0.16 -0.55 8.41 8.01 2en2A13 HIS 30 HA -0.03 0.19 0.84 -0.75 4.63 4.87 2en2A13 HIS 30 HB2 0.07 0.03 0.06 -0.04 3.26 3.38 2en2A13 HIS 30 HB3 -0.37 0.03 0.21 -0.04 3.20 3.03 2en2A13 HIS 30 HD2 0.16 0.05 0.03 -0.04 6.97 7.17 2en2A13 HIS 30 HE1 0.39 -0.08 -0.05 -0.04 7.75 7.97 2en2A13 VAL 31 H 0.02 0.62 0.12 -0.55 8.24 8.45 2en2A13 VAL 31 HA 0.18 0.00 0.42 -0.75 4.13 3.97 2en2A13 VAL 31 HB 0.07 0.03 0.02 -0.04 2.12 2.19 2en2A13 VAL 31 HG13 0.15 -0.02 0.03 -0.04 0.97 1.09 2en2A13 VAL 31 HG23 -0.00 0.04 -0.05 -0.04 0.95 0.90 2en2A13 LEU 32 H -0.06 0.16 -0.77 -0.55 8.37 7.15 2en2A13 LEU 32 HA -0.03 0.08 0.32 -0.75 4.35 3.97 2en2A13 LEU 32 HB2 -0.06 0.11 -0.14 -0.04 1.64 1.50 2en2A13 LEU 32 HB3 -0.04 0.00 -0.05 -0.04 1.64 1.51 2en2A13 LEU 32 HG -0.04 0.09 -0.02 -0.04 1.64 1.63 2en2A13 LEU 32 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.85 2en2A13 LEU 32 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.75 2en2A13 ILE 33 H -0.24 0.39 -0.54 -0.55 8.25 7.31 2en2A13 ILE 33 HA -0.17 0.06 0.36 -0.75 4.18 3.68 2en2A13 ILE 33 HB -0.32 -0.02 0.04 -0.04 1.89 1.55 2en2A13 ILE 33 HG12 -0.93 -0.02 0.14 -0.04 1.49 0.63 2en2A13 ILE 33 HG13 -1.45 0.02 -0.16 -0.04 1.21 -0.43 2en2A13 ILE 33 HG23 -0.26 -0.03 0.10 -0.04 0.93 0.70 2en2A13 ILE 33 HD13 -0.92 -0.02 0.01 -0.04 0.88 -0.10 2en2A13 HIS 34 H -0.35 0.12 -0.22 -0.55 8.41 7.42 2en2A13 HIS 34 HA -0.03 0.13 0.51 -0.75 4.63 4.48 2en2A13 HIS 34 HB2 -0.02 -0.07 0.15 -0.04 3.26 3.28 2en2A13 HIS 34 HB3 -0.01 0.04 0.02 -0.04 3.20 3.21 2en2A13 HIS 34 HD2 -0.07 0.01 0.13 -0.04 6.97 6.99 2en2A13 HIS 34 HE1 0.05 0.02 -0.07 -0.04 7.75 7.70 2en2A13 THR 35 H 0.11 0.19 0.06 -0.55 8.28 8.10 2en2A13 THR 35 HA 0.03 -0.01 0.35 -0.75 4.39 4.02 2en2A13 THR 35 HB 0.03 -0.11 0.11 -0.04 4.32 4.31 2en2A13 THR 35 HG23 0.01 0.11 -0.01 -0.04 1.22 1.29 2en2A13 GLY 36 H -0.02 0.08 -0.51 -0.55 8.43 7.44 2en2A13 GLY 36 HA2 -0.03 0.10 0.30 -0.51 4.01 3.87 2en2A13 GLY 36 HA3 -0.01 0.09 0.37 -0.51 4.01 3.95 2en2A13 SER 37 H -0.02 0.05 0.11 -0.55 8.46 8.06 2en2A13 SER 37 HA -0.01 0.06 0.51 -0.75 4.49 4.29 2en2A13 SER 37 HB2 -0.01 -0.13 0.15 -0.04 3.95 3.92 2en2A13 SER 37 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.93 2en2A13 GLY 38 H -0.01 -0.00 0.10 -0.55 8.43 7.97 2en2A13 GLY 38 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 2en2A13 GLY 38 HA3 -0.00 -0.05 0.29 -0.51 4.01 3.73 2en2A13 PRO 39 HA -0.00 0.15 0.48 -0.51 4.44 4.56 2en2A13 PRO 39 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.23 2en2A13 PRO 39 HB3 -0.00 0.07 0.12 -0.04 2.02 2.16 2en2A13 PRO 39 HG2 -0.00 -0.06 0.14 -0.04 2.03 2.07 2en2A13 PRO 39 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2en2A13 PRO 39 HD2 -0.00 0.04 0.23 -0.04 3.68 3.91 2en2A13 PRO 39 HD3 -0.00 0.19 0.17 -0.04 3.65 3.97 2en2A13 SER 40 H -0.00 0.20 0.05 -0.55 8.46 8.16 2en2A13 SER 40 HA -0.00 0.15 0.45 -0.75 4.49 4.33 2en2A13 SER 40 HB2 -0.00 0.11 -0.28 -0.04 3.95 3.73 2en2A13 SER 40 HB3 -0.00 0.01 -0.14 -0.04 3.93 3.76 2en2A13 SER 41 H -0.00 0.16 0.10 -0.55 8.46 8.17 2en2A13 SER 41 HA -0.00 0.03 0.54 -0.75 4.49 4.30 2en2A13 SER 41 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 2en2A13 SER 41 HB3 -0.00 0.03 0.12 -0.04 3.93 4.03 2en2A13 GLY 42 H -0.00 0.12 0.13 -0.55 8.43 8.13 2en2A13 GLY 42 HA2 -0.00 0.04 0.15 -0.51 4.01 3.68 2en2A13 GLY 42 HA3 -0.00 0.21 0.49 -0.51 4.01 4.20