============================================================================= 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 4.706 4.125 2.994 -99.200 -91.000 PHE 21 1.000 -1.764 3.224 -2.388 -99.200 -91.000 HIS 26 0.900 -1.025 9.354 0.380 -99.200 -91.000 HIS 30 0.900 -5.876 0.474 -2.730 -99.200 -91.000 HIS 34 0.900 -7.884 -4.654 -1.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en2A4 GLY 1 HA2 0.00 -0.03 0.17 -0.51 4.01 3.64 2en2A4 GLY 1 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 2en2A4 SER 2 H -0.00 0.11 -0.00 -0.55 8.46 8.03 2en2A4 SER 2 HA -0.00 0.29 0.81 -0.75 4.49 4.84 2en2A4 SER 2 HB2 -0.00 0.00 -0.02 -0.04 3.95 3.89 2en2A4 SER 2 HB3 -0.00 -0.03 0.14 -0.04 3.93 3.99 2en2A4 SER 3 H -0.00 0.21 -0.40 -0.55 8.46 7.72 2en2A4 SER 3 HA -0.00 0.05 0.53 -0.75 4.49 4.32 2en2A4 SER 3 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 2en2A4 SER 3 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 2en2A4 GLY 4 H -0.00 0.32 0.11 -0.55 8.43 8.31 2en2A4 GLY 4 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.76 2en2A4 GLY 4 HA3 -0.00 0.22 0.87 -0.51 4.01 4.59 2en2A4 SER 5 H -0.00 0.12 0.07 -0.55 8.46 8.10 2en2A4 SER 5 HA -0.01 0.22 0.86 -0.75 4.49 4.81 2en2A4 SER 5 HB2 -0.01 0.01 0.06 -0.04 3.95 3.98 2en2A4 SER 5 HB3 -0.01 -0.03 0.24 -0.04 3.93 4.08 2en2A4 SER 6 H -0.00 0.27 -0.09 -0.55 8.46 8.10 2en2A4 SER 6 HA -0.00 0.07 0.72 -0.75 4.49 4.52 2en2A4 SER 6 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.89 2en2A4 SER 6 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2en2A4 GLY 7 H -0.01 0.09 0.17 -0.55 8.43 8.14 2en2A4 GLY 7 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 2en2A4 GLY 7 HA3 -0.01 0.05 0.43 -0.51 4.01 3.98 2en2A4 GLY 8 H -0.01 0.14 0.07 -0.55 8.43 8.09 2en2A4 GLY 8 HA2 -0.01 0.05 0.39 -0.51 4.01 3.93 2en2A4 GLY 8 HA3 -0.02 0.07 0.28 -0.51 4.01 3.84 2en2A4 GLU 9 H -0.00 0.23 0.05 -0.55 8.60 8.33 2en2A4 GLU 9 HA -0.01 0.16 0.86 -0.75 4.29 4.55 2en2A4 GLU 9 HB2 -0.00 0.01 -0.00 -0.04 2.09 2.06 2en2A4 GLU 9 HB3 -0.00 0.04 -0.08 -0.04 1.99 1.91 2en2A4 GLU 9 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 2en2A4 GLU 9 HG3 0.01 -0.01 0.12 -0.04 2.34 2.42 2en2A4 LYS 10 H -0.01 0.23 -0.04 -0.55 8.42 8.05 2en2A4 LYS 10 HA 0.04 0.11 0.55 -0.75 4.32 4.26 2en2A4 LYS 10 HB2 -0.00 0.01 -0.05 -0.04 1.87 1.79 2en2A4 LYS 10 HB3 0.06 0.07 -0.07 -0.04 1.79 1.82 2en2A4 LYS 10 HG2 0.03 0.11 -0.17 -0.04 1.46 1.39 2en2A4 LYS 10 HG3 -0.01 -0.15 -0.81 -0.04 1.46 0.44 2en2A4 LYS 10 HD2 -0.09 0.03 -0.25 -0.04 1.69 1.33 2en2A4 LYS 10 HD3 -0.10 -0.11 -0.74 -0.04 1.68 0.68 2en2A4 LYS 10 HE2 -0.13 0.07 -0.11 -0.04 2.99 2.77 2en2A4 LYS 10 HE3 -0.00 -0.05 -0.08 -0.04 2.99 2.81 2en2A4 PRO 11 HA -0.11 0.08 0.46 -0.51 4.44 4.36 2en2A4 PRO 11 HB2 -0.54 -0.00 -0.00 -0.04 2.28 1.69 2en2A4 PRO 11 HB3 -0.19 0.02 0.12 -0.04 2.02 1.92 2en2A4 PRO 11 HG2 -0.48 -0.04 0.14 -0.04 2.03 1.61 2en2A4 PRO 11 HG3 -0.15 0.05 0.15 -0.04 2.03 2.03 2en2A4 PRO 11 HD2 0.08 0.20 0.41 -0.04 3.68 4.32 2en2A4 PRO 11 HD3 -0.02 0.08 0.12 -0.04 3.65 3.79 2en2A4 TYR 12 H 0.03 0.27 -0.02 -0.55 8.29 8.02 2en2A4 TYR 12 HA 0.04 0.11 0.62 -0.75 4.56 4.58 2en2A4 TYR 12 HB2 0.12 -0.02 -0.12 -0.04 3.06 3.01 2en2A4 TYR 12 HB3 0.06 -0.03 -0.08 -0.04 2.98 2.89 2en2A4 TYR 12 HD2 0.00 0.12 -0.30 -0.04 7.15 6.93 2en2A4 TYR 12 HE2 -0.03 0.19 0.10 -0.04 6.85 7.07 2en2A4 LYS 13 H 0.16 0.20 0.17 -0.55 8.42 8.40 2en2A4 LYS 13 HA 0.17 0.19 0.91 -0.75 4.32 4.84 2en2A4 LYS 13 HB2 0.05 0.09 -0.13 -0.04 1.87 1.84 2en2A4 LYS 13 HB3 0.06 -0.05 0.01 -0.04 1.79 1.76 2en2A4 LYS 13 HG2 0.07 -0.10 -0.51 -0.04 1.46 0.88 2en2A4 LYS 13 HG3 0.03 0.21 -0.08 -0.04 1.46 1.59 2en2A4 LYS 13 HD2 0.02 0.02 -0.08 -0.04 1.69 1.61 2en2A4 LYS 13 HD3 0.03 -0.07 -0.11 -0.04 1.68 1.49 2en2A4 LYS 13 HE2 0.03 -0.12 -0.29 -0.04 2.99 2.57 2en2A4 LYS 13 HE3 0.02 0.08 -0.09 -0.04 2.99 2.96 2en2A4 CYS 14 H 0.18 0.70 -0.09 -0.55 8.50 8.74 2en2A4 CYS 14 HA 0.16 0.10 0.67 -0.75 4.58 4.76 2en2A4 CYS 14 HB2 0.39 0.09 -0.02 -0.04 2.97 3.40 2en2A4 CYS 14 HB3 0.25 -0.15 0.21 -0.04 2.97 3.24 2en2A4 GLU 15 H 0.07 0.23 0.20 -0.55 8.60 8.56 2en2A4 GLU 15 HA 0.03 0.19 0.43 -0.75 4.29 4.18 2en2A4 GLU 15 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 2en2A4 GLU 15 HB3 0.01 0.07 0.04 -0.04 1.99 2.06 2en2A4 GLU 15 HG2 0.03 0.05 -0.06 -0.04 2.34 2.32 2en2A4 GLU 15 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2en2A4 THR 16 H 0.01 -0.02 -0.10 -0.55 8.28 7.62 2en2A4 THR 16 HA -0.09 0.13 0.36 -0.75 4.39 4.03 2en2A4 THR 16 HB -0.21 -0.12 0.06 -0.04 4.32 4.01 2en2A4 THR 16 HG23 -0.65 0.02 -0.08 -0.04 1.22 0.47 2en2A4 CYS 17 H -0.02 -0.19 -0.40 -0.55 8.50 7.35 2en2A4 CYS 17 HA -0.04 0.27 0.86 -0.75 4.58 4.92 2en2A4 CYS 17 HB2 0.10 0.07 -0.00 -0.04 2.97 3.09 2en2A4 CYS 17 HB3 -0.06 0.01 -0.15 -0.04 2.97 2.73 2en2A4 GLY 18 H 0.08 -0.19 0.15 -0.55 8.43 7.92 2en2A4 GLY 18 HA2 0.03 0.10 0.36 -0.51 4.01 4.00 2en2A4 GLY 18 HA3 0.02 0.19 0.95 -0.51 4.01 4.66 2en2A4 ALA 19 H 0.11 -0.20 0.19 -0.55 8.40 7.96 2en2A4 ALA 19 HA -0.10 0.19 0.45 -0.75 4.34 4.13 2en2A4 ALA 19 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.37 2en2A4 ARG 20 H -0.63 0.25 0.21 -0.55 8.46 7.74 2en2A4 ARG 20 HA 0.06 0.18 0.78 -0.75 4.34 4.61 2en2A4 ARG 20 HB2 -0.17 -0.05 -0.05 -0.04 1.90 1.59 2en2A4 ARG 20 HB3 -0.06 0.02 0.01 -0.04 1.80 1.72 2en2A4 ARG 20 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 2en2A4 ARG 20 HG3 -0.04 0.15 -0.49 -0.04 1.67 1.25 2en2A4 ARG 20 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.09 2en2A4 ARG 20 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.10 2en2A4 PHE 21 H 0.22 0.76 0.23 -0.55 8.34 9.00 2en2A4 PHE 21 HA 0.06 0.15 0.60 -0.75 4.62 4.67 2en2A4 PHE 21 HB2 0.03 -0.05 -0.12 -0.04 3.15 2.96 2en2A4 PHE 21 HB3 0.09 -0.07 0.13 -0.04 3.06 3.16 2en2A4 PHE 21 HD2 0.06 0.00 -0.29 -0.04 7.28 7.01 2en2A4 PHE 21 HE2 -0.09 -0.03 -0.17 -0.04 7.38 7.06 2en2A4 PHE 21 HZ -1.10 0.00 -0.06 -0.04 7.32 6.12 2en2A4 VAL 22 H 0.20 0.16 0.20 -0.55 8.24 8.25 2en2A4 VAL 22 HA 0.13 0.16 0.71 -0.75 4.13 4.37 2en2A4 VAL 22 HB 0.07 0.15 0.17 -0.04 2.12 2.47 2en2A4 VAL 22 HG13 0.09 -0.02 0.13 -0.04 0.97 1.13 2en2A4 VAL 22 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 2en2A4 GLN 23 H -0.28 0.07 0.08 -0.55 8.47 7.79 2en2A4 GLN 23 HA -0.07 0.28 0.98 -0.75 4.36 4.80 2en2A4 GLN 23 HB2 -1.13 0.02 0.09 -0.04 2.15 1.09 2en2A4 GLN 23 HB3 -0.42 -0.11 0.02 -0.04 2.02 1.46 2en2A4 GLN 23 HG2 -0.06 0.08 -0.22 -0.04 2.40 2.16 2en2A4 GLN 23 HG3 -0.09 0.06 -0.02 -0.04 2.39 2.30 2en2A4 GLN 23 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 2en2A4 GLN 23 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 2en2A4 VAL 24 H -1.10 0.29 0.14 -0.55 8.24 7.02 2en2A4 VAL 24 HA -0.99 0.05 0.38 -0.75 4.13 2.81 2en2A4 VAL 24 HB -0.89 0.08 0.15 -0.04 2.12 1.42 2en2A4 VAL 24 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.61 2en2A4 VAL 24 HG23 -0.14 0.01 0.03 -0.04 0.95 0.80 2en2A4 ALA 25 H -0.30 0.11 -0.19 -0.55 8.40 7.47 2en2A4 ALA 25 HA -0.09 0.10 0.27 -0.75 4.34 3.86 2en2A4 ALA 25 HB3 0.02 0.03 -0.01 -0.04 1.41 1.42 2en2A4 HIS 26 H -0.20 0.21 -0.71 -0.55 8.41 7.16 2en2A4 HIS 26 HA -0.13 0.18 0.57 -0.75 4.63 4.49 2en2A4 HIS 26 HB2 -0.03 -0.01 0.12 -0.04 3.26 3.30 2en2A4 HIS 26 HB3 0.08 0.06 0.03 -0.04 3.20 3.33 2en2A4 HIS 26 HD2 -0.06 -0.12 -0.33 -0.04 6.97 6.41 2en2A4 HIS 26 HE1 0.04 0.06 0.02 -0.04 7.75 7.84 2en2A4 LEU 27 H -0.45 0.28 0.03 -0.55 8.37 7.69 2en2A4 LEU 27 HA -1.84 0.07 0.33 -0.75 4.35 2.16 2en2A4 LEU 27 HB2 -0.19 0.03 -0.15 -0.04 1.64 1.29 2en2A4 LEU 27 HB3 -0.28 0.00 0.10 -0.04 1.64 1.42 2en2A4 LEU 27 HG -0.06 0.04 -0.39 -0.04 1.64 1.19 2en2A4 LEU 27 HD13 0.17 -0.03 -0.22 -0.04 0.93 0.80 2en2A4 LEU 27 HD23 0.18 0.03 -0.28 -0.04 0.89 0.78 2en2A4 ARG 28 H -0.24 0.69 0.03 -0.55 8.46 8.38 2en2A4 ARG 28 HA -0.07 0.00 0.33 -0.75 4.34 3.85 2en2A4 ARG 28 HB2 -0.06 0.02 0.03 -0.04 1.90 1.85 2en2A4 ARG 28 HB3 -0.11 -0.05 0.03 -0.04 1.80 1.63 2en2A4 ARG 28 HG2 -0.12 0.09 -0.12 -0.04 1.67 1.47 2en2A4 ARG 28 HG3 -0.07 0.08 -0.40 -0.04 1.67 1.24 2en2A4 ARG 28 HD2 -0.06 0.01 -0.09 -0.04 3.22 3.04 2en2A4 ARG 28 HD3 -0.10 -0.12 -0.25 -0.04 3.22 2.70 2en2A4 ALA 29 H -0.16 0.14 -1.05 -0.55 8.40 6.79 2en2A4 ALA 29 HA -0.05 0.11 0.63 -0.75 4.34 4.28 2en2A4 ALA 29 HB3 -0.05 0.03 0.13 -0.04 1.41 1.47 2en2A4 HIS 30 H -0.11 0.40 -0.18 -0.55 8.41 7.98 2en2A4 HIS 30 HA -0.04 0.19 0.82 -0.75 4.63 4.86 2en2A4 HIS 30 HB2 0.05 0.03 0.05 -0.04 3.26 3.35 2en2A4 HIS 30 HB3 -0.39 0.03 0.19 -0.04 3.20 2.99 2en2A4 HIS 30 HD2 0.24 -0.05 -0.21 -0.04 6.97 6.90 2en2A4 HIS 30 HE1 0.15 0.04 -0.03 -0.04 7.75 7.87 2en2A4 VAL 31 H 0.02 0.65 0.11 -0.55 8.24 8.46 2en2A4 VAL 31 HA 0.17 -0.01 0.39 -0.75 4.13 3.93 2en2A4 VAL 31 HB 0.07 0.02 0.00 -0.04 2.12 2.17 2en2A4 VAL 31 HG13 0.15 -0.02 0.02 -0.04 0.97 1.08 2en2A4 VAL 31 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.89 2en2A4 LEU 32 H -0.06 0.15 -0.78 -0.55 8.37 7.13 2en2A4 LEU 32 HA -0.03 0.06 0.26 -0.75 4.35 3.90 2en2A4 LEU 32 HB2 -0.06 0.11 -0.15 -0.04 1.64 1.49 2en2A4 LEU 32 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.59 2en2A4 LEU 32 HG -0.04 0.10 0.00 -0.04 1.64 1.66 2en2A4 LEU 32 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 2en2A4 LEU 32 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.77 2en2A4 ILE 33 H -0.24 0.38 -0.57 -0.55 8.25 7.26 2en2A4 ILE 33 HA -0.17 0.11 0.24 -0.75 4.18 3.61 2en2A4 ILE 33 HB -0.32 -0.03 -0.01 -0.04 1.89 1.49 2en2A4 ILE 33 HG12 -0.94 -0.01 0.09 -0.04 1.49 0.59 2en2A4 ILE 33 HG13 -1.46 -0.01 -0.20 -0.04 1.21 -0.50 2en2A4 ILE 33 HG23 -0.26 -0.03 0.08 -0.04 0.93 0.68 2en2A4 ILE 33 HD13 -0.91 -0.02 -0.02 -0.04 0.88 -0.12 2en2A4 HIS 34 H -0.36 0.17 -0.30 -0.55 8.41 7.38 2en2A4 HIS 34 HA -0.03 0.11 0.50 -0.75 4.63 4.46 2en2A4 HIS 34 HB2 -0.02 0.02 0.05 -0.04 3.26 3.27 2en2A4 HIS 34 HB3 -0.01 0.02 0.03 -0.04 3.20 3.19 2en2A4 HIS 34 HD2 -0.01 0.05 -0.06 -0.04 6.97 6.91 2en2A4 HIS 34 HE1 0.05 -0.09 -0.08 -0.04 7.75 7.58 2en2A4 THR 35 H 0.07 0.30 -0.14 -0.55 8.28 7.96 2en2A4 THR 35 HA 0.03 0.09 0.53 -0.75 4.39 4.28 2en2A4 THR 35 HB 0.04 -0.06 0.08 -0.04 4.32 4.33 2en2A4 THR 35 HG23 0.01 0.09 -0.01 -0.04 1.22 1.26 2en2A4 GLY 36 H -0.01 0.32 -1.04 -0.55 8.43 7.16 2en2A4 GLY 36 HA2 -0.01 -0.08 0.24 -0.51 4.01 3.65 2en2A4 GLY 36 HA3 -0.02 0.12 0.77 -0.51 4.01 4.38 2en2A4 SER 37 H -0.02 0.09 0.07 -0.55 8.46 8.05 2en2A4 SER 37 HA -0.05 0.12 0.86 -0.75 4.49 4.66 2en2A4 SER 37 HB2 -0.05 0.26 0.21 -0.04 3.95 4.33 2en2A4 SER 37 HB3 -0.02 -0.09 0.28 -0.04 3.93 4.05 2en2A4 GLY 38 H -0.03 0.24 -0.00 -0.55 8.43 8.09 2en2A4 GLY 38 HA2 -0.02 0.06 0.41 -0.51 4.01 3.96 2en2A4 GLY 38 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 2en2A4 PRO 39 HA -0.01 0.07 0.48 -0.51 4.44 4.47 2en2A4 PRO 39 HB2 -0.01 -0.06 0.06 -0.04 2.28 2.23 2en2A4 PRO 39 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2en2A4 PRO 39 HG2 -0.01 0.02 0.17 -0.04 2.03 2.17 2en2A4 PRO 39 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 2en2A4 PRO 39 HD2 -0.01 0.10 0.21 -0.04 3.68 3.93 2en2A4 PRO 39 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 2en2A4 SER 40 H -0.01 0.20 0.15 -0.55 8.46 8.25 2en2A4 SER 40 HA -0.01 0.17 0.48 -0.75 4.49 4.37 2en2A4 SER 40 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 2en2A4 SER 40 HB3 -0.01 0.02 0.14 -0.04 3.93 4.03 2en2A4 SER 41 H -0.01 0.38 -0.86 -0.55 8.46 7.42 2en2A4 SER 41 HA -0.01 0.00 0.21 -0.75 4.49 3.94 2en2A4 SER 41 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.87 2en2A4 SER 41 HB3 -0.01 0.08 0.01 -0.04 3.93 3.97 2en2A4 GLY 42 H -0.01 0.00 -0.62 -0.55 8.43 7.26 2en2A4 GLY 42 HA2 -0.00 0.21 0.57 -0.51 4.01 4.27 2en2A4 GLY 42 HA3 -0.00 0.11 0.08 -0.51 4.01 3.68