============================================================================= 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. HIS 13 0.900 -8.449 -2.889 -2.292 -99.200 -91.000 PHE 22 1.000 -4.401 -0.353 4.985 -99.200 -91.000 TYR 24 0.840 -11.357 3.109 3.488 -99.200 -91.000 HIS 31 0.900 0.165 0.954 6.123 -99.200 -91.000 HIS 35 0.900 5.223 -0.626 4.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en8A1 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 2en8A1 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 2en8A1 SER 2 H 0.00 0.21 0.07 -0.55 8.46 8.19 2en8A1 SER 2 HA 0.00 0.11 0.86 -0.75 4.49 4.71 2en8A1 SER 2 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2en8A1 SER 2 HB3 0.00 0.05 -0.17 -0.04 3.93 3.77 2en8A1 SER 3 H 0.00 0.14 0.11 -0.55 8.46 8.17 2en8A1 SER 3 HA 0.00 0.04 0.47 -0.75 4.49 4.25 2en8A1 SER 3 HB2 0.00 -0.03 0.05 -0.04 3.95 3.94 2en8A1 SER 3 HB3 0.00 0.03 0.10 -0.04 3.93 4.03 2en8A1 GLY 4 H 0.00 0.15 0.11 -0.55 8.43 8.14 2en8A1 GLY 4 HA2 -0.00 0.21 0.80 -0.51 4.01 4.50 2en8A1 GLY 4 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 2en8A1 SER 5 H 0.00 0.15 -0.16 -0.55 8.46 7.91 2en8A1 SER 5 HA 0.00 0.20 0.83 -0.75 4.49 4.76 2en8A1 SER 5 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2en8A1 SER 5 HB3 0.00 -0.01 0.17 -0.04 3.93 4.04 2en8A1 SER 6 H -0.00 0.29 0.02 -0.55 8.46 8.22 2en8A1 SER 6 HA -0.00 0.11 0.65 -0.75 4.49 4.50 2en8A1 SER 6 HB2 -0.00 0.01 -0.03 -0.04 3.95 3.89 2en8A1 SER 6 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93 2en8A1 GLY 7 H -0.00 0.19 0.11 -0.55 8.43 8.18 2en8A1 GLY 7 HA2 -0.00 0.18 0.92 -0.51 4.01 4.60 2en8A1 GLY 7 HA3 -0.00 0.02 0.26 -0.51 4.01 3.79 2en8A1 SER 8 H -0.00 0.27 0.04 -0.55 8.46 8.21 2en8A1 SER 8 HA -0.01 0.12 0.88 -0.75 4.49 4.74 2en8A1 SER 8 HB2 -0.01 0.04 0.01 -0.04 3.95 3.95 2en8A1 SER 8 HB3 -0.00 -0.01 -0.15 -0.04 3.93 3.72 2en8A1 GLY 9 H -0.01 0.13 -0.06 -0.55 8.43 7.94 2en8A1 GLY 9 HA2 -0.01 0.20 0.71 -0.51 4.01 4.39 2en8A1 GLY 9 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.82 2en8A1 GLU 10 H -0.03 0.29 0.17 -0.55 8.60 8.48 2en8A1 GLU 10 HA -0.02 0.12 0.58 -0.75 4.29 4.21 2en8A1 GLU 10 HB2 -0.02 0.12 -0.30 -0.04 2.09 1.85 2en8A1 GLU 10 HB3 -0.03 0.10 -0.01 -0.04 1.99 2.00 2en8A1 GLU 10 HG2 -0.03 -0.16 0.08 -0.04 2.34 2.18 2en8A1 GLU 10 HG3 -0.02 0.07 0.17 -0.04 2.34 2.51 2en8A1 LYS 11 H -0.03 0.19 0.14 -0.55 8.42 8.16 2en8A1 LYS 11 HA -0.07 0.11 0.45 -0.75 4.32 4.06 2en8A1 LYS 11 HB2 -0.03 0.00 0.13 -0.04 1.87 1.94 2en8A1 LYS 11 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 2en8A1 LYS 11 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 2en8A1 LYS 11 HG3 -0.04 0.02 0.20 -0.04 1.46 1.59 2en8A1 LYS 11 HD2 -0.02 0.00 0.03 -0.04 1.69 1.67 2en8A1 LYS 11 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 2en8A1 LYS 11 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2en8A1 LYS 11 HE3 -0.05 0.02 0.07 -0.04 2.99 2.99 2en8A1 SER 12 H -0.06 -0.04 -0.65 -0.55 8.46 7.18 2en8A1 SER 12 HA -0.08 0.23 0.88 -0.75 4.49 4.76 2en8A1 SER 12 HB2 -0.02 -0.01 -0.11 -0.04 3.95 3.77 2en8A1 SER 12 HB3 -0.03 0.00 -0.09 -0.04 3.93 3.77 2en8A1 HIS 13 H 0.00 0.28 0.09 -0.55 8.41 8.23 2en8A1 HIS 13 HA 0.04 0.06 0.41 -0.75 4.63 4.39 2en8A1 HIS 13 HB2 0.09 0.02 0.05 -0.04 3.26 3.38 2en8A1 HIS 13 HB3 0.05 0.00 -0.01 -0.04 3.20 3.20 2en8A1 HIS 13 HD2 0.06 0.28 -0.08 -0.04 6.97 7.18 2en8A1 HIS 13 HE1 0.03 0.03 0.05 -0.04 7.75 7.81 2en8A1 THR 14 H 0.09 0.18 0.20 -0.55 8.28 8.20 2en8A1 THR 14 HA 0.11 0.29 0.97 -0.75 4.39 5.01 2en8A1 THR 14 HB 0.03 -0.06 0.06 -0.04 4.32 4.31 2en8A1 THR 14 HG23 0.02 0.06 -0.26 -0.04 1.22 1.00 2en8A1 CYS 15 H 0.18 0.39 0.01 -0.55 8.50 8.53 2en8A1 CYS 15 HA 0.10 0.10 0.53 -0.75 4.58 4.57 2en8A1 CYS 15 HB2 0.40 0.11 0.05 -0.04 2.97 3.49 2en8A1 CYS 15 HB3 0.24 -0.35 0.26 -0.04 2.97 3.07 2en8A1 ASP 16 H 0.02 0.23 0.22 -0.55 8.40 8.32 2en8A1 ASP 16 HA 0.01 0.16 0.37 -0.75 4.63 4.42 2en8A1 ASP 16 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 2en8A1 ASP 16 HB3 -0.02 0.06 0.03 -0.04 2.70 2.73 2en8A1 GLU 17 H -0.09 -0.11 -0.39 -0.55 8.60 7.47 2en8A1 GLU 17 HA -0.17 0.17 0.47 -0.75 4.29 4.00 2en8A1 GLU 17 HB2 -1.10 -0.10 0.02 -0.04 2.09 0.87 2en8A1 GLU 17 HB3 -1.32 0.10 0.01 -0.04 1.99 0.75 2en8A1 GLU 17 HG2 -0.21 -0.15 0.02 -0.04 2.34 1.95 2en8A1 GLU 17 HG3 -0.43 0.02 0.02 -0.04 2.34 1.91 2en8A1 CYS 18 H 0.06 -0.17 -0.15 -0.55 8.50 7.69 2en8A1 CYS 18 HA 0.12 0.29 0.88 -0.75 4.58 5.11 2en8A1 CYS 18 HB2 0.17 0.05 -0.03 -0.04 2.97 3.12 2en8A1 CYS 18 HB3 0.41 0.07 -0.11 -0.04 2.97 3.30 2en8A1 GLY 19 H 0.11 -0.20 0.22 -0.55 8.43 8.01 2en8A1 GLY 19 HA2 0.03 0.12 0.30 -0.51 4.01 3.95 2en8A1 GLY 19 HA3 0.02 0.22 0.93 -0.51 4.01 4.67 2en8A1 LYS 20 H 0.09 -0.18 0.20 -0.55 8.42 7.98 2en8A1 LYS 20 HA -0.14 0.20 0.51 -0.75 4.32 4.14 2en8A1 LYS 20 HB2 -0.00 -0.11 0.11 -0.04 1.87 1.83 2en8A1 LYS 20 HB3 -0.68 0.03 0.12 -0.04 1.79 1.22 2en8A1 LYS 20 HG2 -0.04 0.02 -0.07 -0.04 1.46 1.33 2en8A1 LYS 20 HG3 -0.21 0.02 0.00 -0.04 1.46 1.24 2en8A1 LYS 20 HD2 -0.29 0.02 0.04 -0.04 1.69 1.42 2en8A1 LYS 20 HD3 -0.26 -0.01 0.09 -0.04 1.68 1.45 2en8A1 LYS 20 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.87 2en8A1 LYS 20 HE3 -0.05 0.03 -0.05 -0.04 2.99 2.88 2en8A1 ASN 21 H -0.61 0.20 0.18 -0.55 8.53 7.76 2en8A1 ASN 21 HA -0.14 0.31 0.90 -0.75 4.76 5.08 2en8A1 ASN 21 HB2 -0.17 0.06 -0.14 -0.04 2.88 2.59 2en8A1 ASN 21 HB3 -0.24 -0.04 -0.03 -0.04 2.79 2.44 2en8A1 ASN 21 HD21 -0.05 0.11 -0.14 -0.04 7.03 6.91 2en8A1 ASN 21 HD22 -0.04 -0.03 -0.22 -0.04 7.74 7.42 2en8A1 PHE 22 H 0.05 0.66 0.06 -0.55 8.34 8.55 2en8A1 PHE 22 HA -0.19 0.10 0.76 -0.75 4.62 4.53 2en8A1 PHE 22 HB2 -0.10 -0.00 -0.02 -0.04 3.15 2.99 2en8A1 PHE 22 HB3 -0.32 -0.04 -0.01 -0.04 3.06 2.65 2en8A1 PHE 22 HD2 -0.13 0.04 -0.21 -0.04 7.28 6.94 2en8A1 PHE 22 HE2 -0.16 -0.04 -0.11 -0.04 7.38 7.03 2en8A1 PHE 22 HZ -1.08 0.02 -0.05 -0.04 7.32 6.17 2en8A1 CYS 23 H -0.09 0.21 0.07 -0.55 8.50 8.14 2en8A1 CYS 23 HA 0.10 0.06 0.39 -0.75 4.58 4.37 2en8A1 CYS 23 HB2 0.25 -0.04 0.14 -0.04 2.97 3.27 2en8A1 CYS 23 HB3 0.23 0.06 0.03 -0.04 2.97 3.24 2en8A1 TYR 24 H -0.51 0.06 -0.20 -0.55 8.29 7.08 2en8A1 TYR 24 HA 0.11 0.24 0.98 -0.75 4.56 5.13 2en8A1 TYR 24 HB2 0.01 -0.11 0.02 -0.04 3.06 2.93 2en8A1 TYR 24 HB3 0.04 0.13 0.05 -0.04 2.98 3.16 2en8A1 TYR 24 HD2 0.04 -0.06 -0.02 -0.04 7.15 7.07 2en8A1 TYR 24 HE2 0.05 0.06 0.03 -0.04 6.85 6.95 2en8A1 ILE 25 H -0.27 0.29 0.17 -0.55 8.25 7.89 2en8A1 ILE 25 HA -0.53 0.08 0.34 -0.75 4.18 3.32 2en8A1 ILE 25 HB -1.12 0.09 0.16 -0.04 1.89 0.98 2en8A1 ILE 25 HG12 -0.16 0.06 -0.02 -0.04 1.49 1.33 2en8A1 ILE 25 HG13 -0.21 -0.07 -0.05 -0.04 1.21 0.83 2en8A1 ILE 25 HG23 -0.12 0.01 -0.03 -0.04 0.93 0.76 2en8A1 ILE 25 HD13 -0.16 0.02 0.01 -0.04 0.88 0.70 2en8A1 SER 26 H -0.01 0.10 -0.29 -0.55 8.46 7.70 2en8A1 SER 26 HA -0.03 0.07 0.32 -0.75 4.49 4.09 2en8A1 SER 26 HB2 0.19 -0.04 0.01 -0.04 3.95 4.07 2en8A1 SER 26 HB3 0.06 0.07 -0.01 -0.04 3.93 4.01 2en8A1 ALA 27 H 0.07 0.28 -0.30 -0.55 8.40 7.90 2en8A1 ALA 27 HA 0.00 0.07 0.41 -0.75 4.34 4.07 2en8A1 ALA 27 HB3 -0.30 0.02 0.08 -0.04 1.41 1.16 2en8A1 LEU 28 H -0.35 0.30 -0.13 -0.55 8.37 7.65 2en8A1 LEU 28 HA -1.75 -0.00 0.30 -0.75 4.35 2.15 2en8A1 LEU 28 HB2 -0.29 -0.00 -0.05 -0.04 1.64 1.26 2en8A1 LEU 28 HB3 -0.25 0.17 0.16 -0.04 1.64 1.68 2en8A1 LEU 28 HG -0.15 0.05 -0.45 -0.04 1.64 1.04 2en8A1 LEU 28 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.69 2en8A1 LEU 28 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 2en8A1 ARG 29 H -0.19 0.52 -0.20 -0.55 8.46 8.03 2en8A1 ARG 29 HA -0.09 -0.01 0.36 -0.75 4.34 3.84 2en8A1 ARG 29 HB2 -0.07 0.17 0.10 -0.04 1.90 2.06 2en8A1 ARG 29 HB3 -0.06 -0.03 0.02 -0.04 1.80 1.70 2en8A1 ARG 29 HG2 -0.11 0.18 -0.02 -0.04 1.67 1.67 2en8A1 ARG 29 HG3 -0.06 -0.03 -0.04 -0.04 1.67 1.49 2en8A1 ARG 29 HD2 -0.07 -0.04 -0.05 -0.04 3.22 3.02 2en8A1 ARG 29 HD3 -0.06 -0.01 -0.05 -0.04 3.22 3.06 2en8A1 ILE 30 H -0.11 0.39 -0.21 -0.55 8.25 7.77 2en8A1 ILE 30 HA -0.04 0.03 0.43 -0.75 4.18 3.85 2en8A1 ILE 30 HB -0.03 0.13 0.18 -0.04 1.89 2.13 2en8A1 ILE 30 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.46 2en8A1 ILE 30 HG13 -0.02 0.17 0.13 -0.04 1.21 1.44 2en8A1 ILE 30 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 2en8A1 ILE 30 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 2en8A1 HIS 31 H -0.14 0.48 -0.15 -0.55 8.41 8.05 2en8A1 HIS 31 HA -0.03 0.08 0.50 -0.75 4.63 4.43 2en8A1 HIS 31 HB2 0.02 -0.02 0.07 -0.04 3.26 3.29 2en8A1 HIS 31 HB3 -0.59 0.08 0.16 -0.04 3.20 2.81 2en8A1 HIS 31 HD2 0.07 -0.01 -0.11 -0.04 6.97 6.87 2en8A1 HIS 31 HE1 0.09 0.05 -0.04 -0.04 7.75 7.80 2en8A1 GLN 32 H -0.09 0.67 -0.06 -0.55 8.47 8.45 2en8A1 GLN 32 HA 0.02 -0.06 0.36 -0.75 4.36 3.92 2en8A1 GLN 32 HB2 -0.05 0.25 0.17 -0.04 2.15 2.48 2en8A1 GLN 32 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.97 2en8A1 GLN 32 HG2 0.02 -0.12 0.04 -0.04 2.40 2.30 2en8A1 GLN 32 HG3 -0.04 0.14 -0.09 -0.04 2.39 2.36 2en8A1 GLN 32 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.89 2en8A1 GLN 32 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 2en8A1 ARG 33 H -0.08 0.31 -0.74 -0.55 8.46 7.40 2en8A1 ARG 33 HA -0.04 -0.00 0.36 -0.75 4.34 3.90 2en8A1 ARG 33 HB2 -0.05 0.12 0.08 -0.04 1.90 2.01 2en8A1 ARG 33 HB3 -0.04 -0.04 0.08 -0.04 1.80 1.76 2en8A1 ARG 33 HG2 -0.03 -0.08 0.06 -0.04 1.67 1.58 2en8A1 ARG 33 HG3 -0.05 0.12 0.14 -0.04 1.67 1.85 2en8A1 ARG 33 HD2 -0.02 0.15 0.15 -0.04 3.22 3.45 2en8A1 ARG 33 HD3 -0.02 -0.06 0.05 -0.04 3.22 3.15 2en8A1 VAL 34 H -0.21 0.63 -0.33 -0.55 8.24 7.78 2en8A1 VAL 34 HA -0.12 0.07 0.44 -0.75 4.13 3.76 2en8A1 VAL 34 HB -0.21 -0.04 0.08 -0.04 2.12 1.91 2en8A1 VAL 34 HG13 -0.11 0.03 0.10 -0.04 0.97 0.95 2en8A1 VAL 34 HG23 -0.70 -0.05 -0.05 -0.04 0.95 0.10 2en8A1 HIS 35 H -0.10 0.44 -0.25 -0.55 8.41 7.96 2en8A1 HIS 35 HA -0.05 0.09 0.58 -0.75 4.63 4.50 2en8A1 HIS 35 HB2 -0.08 0.15 0.15 -0.04 3.26 3.44 2en8A1 HIS 35 HB3 -0.04 -0.06 0.02 -0.04 3.20 3.08 2en8A1 HIS 35 HD2 -0.24 -0.01 -0.03 -0.04 6.97 6.65 2en8A1 HIS 35 HE1 0.06 0.10 -0.32 -0.04 7.75 7.55 2en8A1 MET 36 H 0.01 0.26 -0.14 -0.55 8.47 8.05 2en8A1 MET 36 HA 0.01 -0.13 0.34 -0.75 4.52 3.98 2en8A1 MET 36 HB2 -0.02 0.22 0.17 -0.04 2.15 2.48 2en8A1 MET 36 HB3 -0.01 -0.06 0.00 -0.04 2.03 1.92 2en8A1 MET 36 HG2 -0.01 0.08 0.01 -0.04 2.63 2.67 2en8A1 MET 36 HG3 -0.02 -0.05 0.05 -0.04 2.56 2.49 2en8A1 MET 36 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.95 2en8A1 GLY 37 H 0.01 -0.07 0.20 -0.55 8.43 8.02 2en8A1 GLY 37 HA2 -0.00 0.10 0.52 -0.51 4.01 4.11 2en8A1 GLY 37 HA3 0.00 0.14 0.35 -0.51 4.01 3.99 2en8A1 GLU 38 H 0.01 0.18 0.17 -0.55 8.60 8.41 2en8A1 GLU 38 HA 0.00 0.16 0.57 -0.75 4.29 4.27 2en8A1 GLU 38 HB2 0.01 0.01 0.19 -0.04 2.09 2.25 2en8A1 GLU 38 HB3 0.00 -0.01 0.27 -0.04 1.99 2.21 2en8A1 GLU 38 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 2en8A1 GLU 38 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2en8A1 LYS 39 H 0.00 0.56 -0.77 -0.55 8.42 7.66 2en8A1 LYS 39 HA -0.00 0.08 0.76 -0.75 4.32 4.41 2en8A1 LYS 39 HB2 -0.00 0.04 -0.06 -0.04 1.87 1.80 2en8A1 LYS 39 HB3 -0.00 -0.14 0.02 -0.04 1.79 1.62 2en8A1 LYS 39 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 2en8A1 LYS 39 HG3 -0.00 0.05 -0.78 -0.04 1.46 0.68 2en8A1 LYS 39 HD2 -0.00 0.04 -0.11 -0.04 1.69 1.58 2en8A1 LYS 39 HD3 -0.00 -0.07 -0.11 -0.04 1.68 1.46 2en8A1 LYS 39 HE2 -0.01 0.07 -0.08 -0.04 2.99 2.94 2en8A1 LYS 39 HE3 -0.00 -0.12 -0.02 -0.04 2.99 2.80 2en8A1 CYS 40 H -0.00 -0.00 0.17 -0.55 8.50 8.12 2en8A1 CYS 40 HA -0.00 0.29 0.94 -0.75 4.58 5.05 2en8A1 CYS 40 HB2 -0.00 0.03 0.02 -0.04 2.97 2.98 2en8A1 CYS 40 HB3 -0.00 0.08 -0.02 -0.04 2.97 2.99 2en8A1 SER 41 H -0.00 -0.11 0.12 -0.55 8.46 7.93 2en8A1 SER 41 HA -0.00 0.26 0.78 -0.75 4.49 4.77 2en8A1 SER 41 HB2 -0.00 -0.05 0.00 -0.04 3.95 3.86 2en8A1 SER 41 HB3 -0.00 0.06 0.13 -0.04 3.93 4.08 2en8A1 GLY 42 H -0.00 0.00 -0.16 -0.55 8.43 7.73 2en8A1 GLY 42 HA2 -0.00 0.02 0.30 -0.51 4.01 3.81 2en8A1 GLY 42 HA3 -0.00 0.05 0.24 -0.51 4.01 3.79 2en8A1 PRO 43 HA -0.00 0.13 0.42 -0.51 4.44 4.48 2en8A1 PRO 43 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.26 2en8A1 PRO 43 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 2en8A1 PRO 43 HG2 -0.00 -0.01 0.13 -0.04 2.03 2.11 2en8A1 PRO 43 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 2en8A1 PRO 43 HD2 -0.00 0.13 0.17 -0.04 3.68 3.94 2en8A1 PRO 43 HD3 -0.00 -0.11 0.03 -0.04 3.65 3.53 2en8A1 SER 44 H -0.00 0.10 0.01 -0.55 8.46 8.01 2en8A1 SER 44 HA -0.00 0.20 0.90 -0.75 4.49 4.83 2en8A1 SER 44 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.91 2en8A1 SER 44 HB3 -0.01 0.04 0.06 -0.04 3.93 3.99 2en8A1 SER 45 H -0.01 0.09 0.10 -0.55 8.46 8.10 2en8A1 SER 45 HA -0.01 0.09 0.41 -0.75 4.49 4.23 2en8A1 SER 45 HB2 -0.01 0.05 0.07 -0.04 3.95 4.03 2en8A1 SER 45 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 2en8A1 GLY 46 H -0.01 0.09 0.04 -0.55 8.43 8.00 2en8A1 GLY 46 HA2 -0.02 0.02 0.11 -0.51 4.01 3.61 2en8A1 GLY 46 HA3 -0.02 0.24 0.58 -0.51 4.01 4.31