============================================================================= 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 -8.214 -2.912 -2.026 -99.200 -91.000 PHE 22 1.000 -4.255 -0.522 4.900 -99.200 -91.000 TYR 24 0.840 -11.606 2.178 3.398 -99.200 -91.000 HIS 31 0.900 0.462 0.929 6.246 -99.200 -91.000 HIS 35 0.900 5.396 -0.099 4.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en8A3 GLY 1 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.66 2en8A3 GLY 1 HA3 -0.00 -0.06 0.14 -0.51 4.01 3.57 2en8A3 SER 2 H -0.00 0.14 0.08 -0.55 8.46 8.13 2en8A3 SER 2 HA -0.00 0.16 0.79 -0.75 4.49 4.68 2en8A3 SER 2 HB2 -0.00 -0.09 0.11 -0.04 3.95 3.93 2en8A3 SER 2 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2en8A3 SER 3 H -0.00 0.11 0.17 -0.55 8.46 8.19 2en8A3 SER 3 HA -0.00 0.16 0.63 -0.75 4.49 4.52 2en8A3 SER 3 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2en8A3 SER 3 HB3 -0.00 0.14 0.07 -0.04 3.93 4.10 2en8A3 GLY 4 H -0.00 0.10 0.10 -0.55 8.43 8.08 2en8A3 GLY 4 HA2 -0.00 0.02 0.21 -0.51 4.01 3.73 2en8A3 GLY 4 HA3 -0.00 0.19 0.90 -0.51 4.01 4.59 2en8A3 SER 5 H -0.00 0.14 0.11 -0.55 8.46 8.16 2en8A3 SER 5 HA -0.00 0.04 0.31 -0.75 4.49 4.09 2en8A3 SER 5 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 2en8A3 SER 5 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 2en8A3 SER 6 H -0.01 0.00 -0.32 -0.55 8.46 7.59 2en8A3 SER 6 HA -0.01 -0.12 0.26 -0.75 4.49 3.87 2en8A3 SER 6 HB2 -0.01 0.02 -0.12 -0.04 3.95 3.80 2en8A3 SER 6 HB3 -0.01 0.05 -0.14 -0.04 3.93 3.79 2en8A3 GLY 7 H -0.00 -0.07 0.08 -0.55 8.43 7.89 2en8A3 GLY 7 HA2 -0.00 0.28 0.93 -0.51 4.01 4.71 2en8A3 GLY 7 HA3 -0.00 -0.08 0.44 -0.51 4.01 3.85 2en8A3 SER 8 H -0.00 0.01 0.19 -0.55 8.46 8.11 2en8A3 SER 8 HA -0.00 0.25 0.91 -0.75 4.49 4.89 2en8A3 SER 8 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2en8A3 SER 8 HB3 0.00 -0.03 0.18 -0.04 3.93 4.03 2en8A3 GLY 9 H -0.00 -0.07 0.16 -0.55 8.43 7.97 2en8A3 GLY 9 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.80 2en8A3 GLY 9 HA3 -0.01 0.26 0.80 -0.51 4.01 4.55 2en8A3 GLU 10 H -0.01 0.25 0.13 -0.55 8.60 8.42 2en8A3 GLU 10 HA -0.00 0.06 0.42 -0.75 4.29 4.01 2en8A3 GLU 10 HB2 0.01 0.20 -0.08 -0.04 2.09 2.17 2en8A3 GLU 10 HB3 0.01 -0.04 -0.13 -0.04 1.99 1.78 2en8A3 GLU 10 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 2en8A3 GLU 10 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 2en8A3 LYS 11 H -0.02 0.12 0.13 -0.55 8.42 8.10 2en8A3 LYS 11 HA -0.07 0.02 0.41 -0.75 4.32 3.93 2en8A3 LYS 11 HB2 -0.05 0.02 0.14 -0.04 1.87 1.94 2en8A3 LYS 11 HB3 -0.04 -0.01 0.18 -0.04 1.79 1.88 2en8A3 LYS 11 HG2 -0.15 -0.02 -0.04 -0.04 1.46 1.22 2en8A3 LYS 11 HG3 -0.32 0.03 -0.37 -0.04 1.46 0.76 2en8A3 LYS 11 HD2 -0.07 0.01 0.02 -0.04 1.69 1.61 2en8A3 LYS 11 HD3 -0.13 -0.01 -0.03 -0.04 1.68 1.47 2en8A3 LYS 11 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 2en8A3 LYS 11 HE3 -0.20 0.02 -0.09 -0.04 2.99 2.68 2en8A3 SER 12 H -0.10 0.17 0.22 -0.55 8.46 8.21 2en8A3 SER 12 HA -0.04 0.19 0.88 -0.75 4.49 4.77 2en8A3 SER 12 HB2 -0.02 -0.08 -0.15 -0.04 3.95 3.66 2en8A3 SER 12 HB3 -0.02 0.08 -0.12 -0.04 3.93 3.83 2en8A3 HIS 13 H 0.13 0.47 0.07 -0.55 8.41 8.53 2en8A3 HIS 13 HA 0.05 0.10 0.60 -0.75 4.63 4.62 2en8A3 HIS 13 HB2 0.10 -0.01 0.11 -0.04 3.26 3.43 2en8A3 HIS 13 HB3 0.05 0.00 -0.00 -0.04 3.20 3.21 2en8A3 HIS 13 HD2 0.03 0.05 -0.01 -0.04 6.97 6.99 2en8A3 HIS 13 HE1 0.06 0.08 0.11 -0.04 7.75 7.96 2en8A3 THR 14 H 0.07 0.26 0.22 -0.55 8.28 8.28 2en8A3 THR 14 HA 0.11 0.14 0.87 -0.75 4.39 4.75 2en8A3 THR 14 HB 0.02 -0.04 0.08 -0.04 4.32 4.34 2en8A3 THR 14 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.03 2en8A3 CYS 15 H 0.18 0.32 -0.02 -0.55 8.50 8.43 2en8A3 CYS 15 HA 0.12 0.10 0.49 -0.75 4.58 4.54 2en8A3 CYS 15 HB2 0.43 0.11 0.06 -0.04 2.97 3.53 2en8A3 CYS 15 HB3 0.21 -0.36 0.24 -0.04 2.97 3.01 2en8A3 ASP 16 H 0.02 0.19 0.21 -0.55 8.40 8.27 2en8A3 ASP 16 HA 0.00 0.20 0.52 -0.75 4.63 4.60 2en8A3 ASP 16 HB2 0.01 0.04 0.08 -0.04 2.71 2.79 2en8A3 ASP 16 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 2en8A3 GLU 17 H -0.09 -0.10 -0.17 -0.55 8.60 7.69 2en8A3 GLU 17 HA -0.17 0.19 0.50 -0.75 4.29 4.05 2en8A3 GLU 17 HB2 -1.17 -0.13 0.05 -0.04 2.09 0.80 2en8A3 GLU 17 HB3 -1.02 0.14 0.05 -0.04 1.99 1.11 2en8A3 GLU 17 HG2 -0.18 -0.18 0.06 -0.04 2.34 2.00 2en8A3 GLU 17 HG3 -0.34 0.02 0.05 -0.04 2.34 2.02 2en8A3 CYS 18 H -0.02 -0.22 -0.16 -0.55 8.50 7.55 2en8A3 CYS 18 HA 0.05 0.31 0.89 -0.75 4.58 5.08 2en8A3 CYS 18 HB2 0.14 0.06 -0.03 -0.04 2.97 3.10 2en8A3 CYS 18 HB3 0.34 0.07 -0.10 -0.04 2.97 3.23 2en8A3 GLY 19 H 0.07 -0.28 0.12 -0.55 8.43 7.80 2en8A3 GLY 19 HA2 0.01 0.23 0.34 -0.51 4.01 4.09 2en8A3 GLY 19 HA3 0.01 0.21 0.94 -0.51 4.01 4.67 2en8A3 LYS 20 H 0.06 -0.21 0.20 -0.55 8.42 7.91 2en8A3 LYS 20 HA -0.16 0.20 0.50 -0.75 4.32 4.10 2en8A3 LYS 20 HB2 -0.04 -0.11 0.14 -0.04 1.87 1.82 2en8A3 LYS 20 HB3 -0.66 0.03 0.13 -0.04 1.79 1.26 2en8A3 LYS 20 HG2 -0.10 0.02 -0.04 -0.04 1.46 1.31 2en8A3 LYS 20 HG3 -0.41 0.02 0.02 -0.04 1.46 1.04 2en8A3 LYS 20 HD2 -0.33 0.02 0.05 -0.04 1.69 1.39 2en8A3 LYS 20 HD3 -0.29 -0.00 0.10 -0.04 1.68 1.45 2en8A3 LYS 20 HE2 -0.08 0.04 -0.03 -0.04 2.99 2.87 2en8A3 LYS 20 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 2en8A3 ASN 21 H -0.65 0.22 0.20 -0.55 8.53 7.74 2en8A3 ASN 21 HA -0.14 0.19 0.82 -0.75 4.76 4.88 2en8A3 ASN 21 HB2 -0.16 0.09 -0.18 -0.04 2.88 2.59 2en8A3 ASN 21 HB3 -0.25 -0.03 -0.01 -0.04 2.79 2.46 2en8A3 ASN 21 HD21 -0.05 0.02 -0.15 -0.04 7.03 6.80 2en8A3 ASN 21 HD22 -0.10 -0.04 -0.18 -0.04 7.74 7.37 2en8A3 PHE 22 H 0.05 0.45 -0.01 -0.55 8.34 8.27 2en8A3 PHE 22 HA -0.19 0.09 0.77 -0.75 4.62 4.54 2en8A3 PHE 22 HB2 -0.07 0.04 0.09 -0.04 3.15 3.16 2en8A3 PHE 22 HB3 -0.30 -0.06 0.06 -0.04 3.06 2.73 2en8A3 PHE 22 HD2 -0.10 0.11 -0.13 -0.04 7.28 7.12 2en8A3 PHE 22 HE2 -0.10 -0.04 -0.08 -0.04 7.38 7.11 2en8A3 PHE 22 HZ -0.73 0.01 -0.02 -0.04 7.32 6.55 2en8A3 CYS 23 H -0.12 0.21 0.10 -0.55 8.50 8.14 2en8A3 CYS 23 HA 0.11 0.11 0.44 -0.75 4.58 4.49 2en8A3 CYS 23 HB2 0.09 0.03 0.13 -0.04 2.97 3.18 2en8A3 CYS 23 HB3 0.29 -0.05 0.12 -0.04 2.97 3.28 2en8A3 TYR 24 H -0.56 0.06 -0.18 -0.55 8.29 7.05 2en8A3 TYR 24 HA 0.08 0.25 0.97 -0.75 4.56 5.10 2en8A3 TYR 24 HB2 -0.01 -0.09 -0.01 -0.04 3.06 2.90 2en8A3 TYR 24 HB3 0.04 0.13 0.03 -0.04 2.98 3.14 2en8A3 TYR 24 HD2 0.04 -0.05 -0.04 -0.04 7.15 7.06 2en8A3 TYR 24 HE2 0.05 0.06 0.03 -0.04 6.85 6.95 2en8A3 ILE 25 H -0.49 0.28 0.14 -0.55 8.25 7.63 2en8A3 ILE 25 HA -0.62 0.08 0.34 -0.75 4.18 3.22 2en8A3 ILE 25 HB -0.82 0.08 0.13 -0.04 1.89 1.25 2en8A3 ILE 25 HG12 -0.09 0.07 -0.04 -0.04 1.49 1.39 2en8A3 ILE 25 HG13 -0.15 -0.04 -0.22 -0.04 1.21 0.75 2en8A3 ILE 25 HG23 -0.10 0.01 0.04 -0.04 0.93 0.83 2en8A3 ILE 25 HD13 -0.10 0.01 -0.01 -0.04 0.88 0.74 2en8A3 SER 26 H -0.04 0.10 -0.22 -0.55 8.46 7.76 2en8A3 SER 26 HA -0.03 0.08 0.29 -0.75 4.49 4.07 2en8A3 SER 26 HB2 0.14 -0.07 0.01 -0.04 3.95 4.00 2en8A3 SER 26 HB3 0.08 0.08 -0.07 -0.04 3.93 3.97 2en8A3 ALA 27 H 0.07 0.24 -0.42 -0.55 8.40 7.75 2en8A3 ALA 27 HA 0.01 0.08 0.46 -0.75 4.34 4.13 2en8A3 ALA 27 HB3 -0.22 0.01 0.10 -0.04 1.41 1.26 2en8A3 LEU 28 H -0.35 0.30 0.02 -0.55 8.37 7.80 2en8A3 LEU 28 HA -2.35 -0.02 0.33 -0.75 4.35 1.55 2en8A3 LEU 28 HB2 -0.22 0.07 0.00 -0.04 1.64 1.45 2en8A3 LEU 28 HB3 -0.25 0.06 0.15 -0.04 1.64 1.56 2en8A3 LEU 28 HG -0.16 0.05 -0.42 -0.04 1.64 1.07 2en8A3 LEU 28 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.62 2en8A3 LEU 28 HD23 0.08 -0.00 -0.21 -0.04 0.89 0.72 2en8A3 ARG 29 H -0.22 0.69 -0.19 -0.55 8.46 8.18 2en8A3 ARG 29 HA -0.11 -0.01 0.30 -0.75 4.34 3.77 2en8A3 ARG 29 HB2 -0.08 0.16 0.01 -0.04 1.90 1.94 2en8A3 ARG 29 HB3 -0.06 -0.01 -0.01 -0.04 1.80 1.68 2en8A3 ARG 29 HG2 -0.13 0.05 -0.06 -0.04 1.67 1.49 2en8A3 ARG 29 HG3 -0.08 -0.07 -0.17 -0.04 1.67 1.32 2en8A3 ARG 29 HD2 -0.05 -0.02 -0.06 -0.04 3.22 3.05 2en8A3 ARG 29 HD3 -0.05 0.04 -0.03 -0.04 3.22 3.14 2en8A3 ILE 30 H -0.15 0.38 -0.42 -0.55 8.25 7.51 2en8A3 ILE 30 HA -0.05 0.03 0.46 -0.75 4.18 3.87 2en8A3 ILE 30 HB -0.05 0.16 0.25 -0.04 1.89 2.21 2en8A3 ILE 30 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.43 2en8A3 ILE 30 HG13 -0.04 0.21 0.16 -0.04 1.21 1.50 2en8A3 ILE 30 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2en8A3 ILE 30 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 2en8A3 HIS 31 H -0.16 0.46 0.03 -0.55 8.41 8.19 2en8A3 HIS 31 HA -0.03 0.05 0.42 -0.75 4.63 4.32 2en8A3 HIS 31 HB2 0.11 -0.01 0.10 -0.04 3.26 3.42 2en8A3 HIS 31 HB3 -0.52 0.09 0.18 -0.04 3.20 2.90 2en8A3 HIS 31 HD2 0.15 -0.01 -0.09 -0.04 6.97 6.97 2en8A3 HIS 31 HE1 0.12 0.05 -0.04 -0.04 7.75 7.84 2en8A3 GLN 32 H -0.10 0.64 -0.18 -0.55 8.47 8.27 2en8A3 GLN 32 HA -0.00 -0.07 0.34 -0.75 4.36 3.88 2en8A3 GLN 32 HB2 -0.06 0.29 0.06 -0.04 2.15 2.40 2en8A3 GLN 32 HB3 -0.01 -0.01 -0.00 -0.04 2.02 1.96 2en8A3 GLN 32 HG2 0.07 -0.14 0.02 -0.04 2.40 2.31 2en8A3 GLN 32 HG3 -0.05 0.19 -0.11 -0.04 2.39 2.38 2en8A3 GLN 32 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 2en8A3 GLN 32 HE22 0.00 -0.11 -0.00 -0.04 7.69 7.54 2en8A3 ARG 33 H -0.11 0.42 -0.77 -0.55 8.46 7.45 2en8A3 ARG 33 HA -0.06 -0.01 0.32 -0.75 4.34 3.84 2en8A3 ARG 33 HB2 -0.07 0.17 0.12 -0.04 1.90 2.08 2en8A3 ARG 33 HB3 -0.05 -0.10 0.10 -0.04 1.80 1.71 2en8A3 ARG 33 HG2 -0.04 -0.09 0.08 -0.04 1.67 1.58 2en8A3 ARG 33 HG3 -0.05 0.16 0.21 -0.04 1.67 1.95 2en8A3 ARG 33 HD2 -0.03 -0.08 0.08 -0.04 3.22 3.15 2en8A3 ARG 33 HD3 -0.03 0.02 0.09 -0.04 3.22 3.26 2en8A3 VAL 34 H -0.27 0.60 -0.56 -0.55 8.24 7.46 2en8A3 VAL 34 HA -0.15 0.07 0.60 -0.75 4.13 3.89 2en8A3 VAL 34 HB -0.28 -0.02 0.05 -0.04 2.12 1.83 2en8A3 VAL 34 HG13 -0.16 0.03 0.06 -0.04 0.97 0.86 2en8A3 VAL 34 HG23 -0.92 -0.07 -0.03 -0.04 0.95 -0.11 2en8A3 HIS 35 H -0.22 0.38 -0.01 -0.55 8.41 8.01 2en8A3 HIS 35 HA -0.05 0.15 0.56 -0.75 4.63 4.54 2en8A3 HIS 35 HB2 -0.07 0.03 0.12 -0.04 3.26 3.30 2en8A3 HIS 35 HB3 -0.03 0.02 0.18 -0.04 3.20 3.32 2en8A3 HIS 35 HD2 -0.23 -0.04 -0.00 -0.04 6.97 6.65 2en8A3 HIS 35 HE1 0.07 0.06 -0.18 -0.04 7.75 7.66 2en8A3 MET 36 H -0.05 0.07 -0.83 -0.55 8.47 7.12 2en8A3 MET 36 HA 0.01 0.13 0.78 -0.75 4.52 4.68 2en8A3 MET 36 HB2 -0.01 -0.06 0.03 -0.04 2.15 2.06 2en8A3 MET 36 HB3 -0.02 -0.01 -0.04 -0.04 2.03 1.92 2en8A3 MET 36 HG2 -0.04 0.11 0.08 -0.04 2.63 2.75 2en8A3 MET 36 HG3 -0.02 -0.09 -0.25 -0.04 2.56 2.16 2en8A3 MET 36 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 2en8A3 GLY 37 H -0.04 0.11 -0.11 -0.55 8.43 7.84 2en8A3 GLY 37 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 2en8A3 GLY 37 HA3 -0.03 -0.00 0.29 -0.51 4.01 3.76 2en8A3 GLU 38 H -0.01 0.02 0.10 -0.55 8.60 8.16 2en8A3 GLU 38 HA -0.00 0.22 0.63 -0.75 4.29 4.39 2en8A3 GLU 38 HB2 -0.01 -0.11 0.19 -0.04 2.09 2.12 2en8A3 GLU 38 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2en8A3 GLU 38 HG2 -0.00 0.09 -0.02 -0.04 2.34 2.37 2en8A3 GLU 38 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2en8A3 LYS 39 H -0.01 0.02 0.07 -0.55 8.42 7.95 2en8A3 LYS 39 HA -0.00 0.05 0.44 -0.75 4.32 4.06 2en8A3 LYS 39 HB2 -0.01 -0.03 0.20 -0.04 1.87 1.99 2en8A3 LYS 39 HB3 -0.01 0.05 0.09 -0.04 1.79 1.88 2en8A3 LYS 39 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.42 2en8A3 LYS 39 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.48 2en8A3 LYS 39 HD2 -0.00 0.04 0.04 -0.04 1.69 1.72 2en8A3 LYS 39 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2en8A3 LYS 39 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2en8A3 LYS 39 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 2en8A3 CYS 40 H 0.01 0.30 0.26 -0.55 8.50 8.51 2en8A3 CYS 40 HA -0.01 0.18 0.80 -0.75 4.58 4.79 2en8A3 CYS 40 HB2 0.03 0.05 0.10 -0.04 2.97 3.10 2en8A3 CYS 40 HB3 0.06 -0.07 0.18 -0.04 2.97 3.11 2en8A3 SER 41 H 0.00 0.16 -0.30 -0.55 8.46 7.78 2en8A3 SER 41 HA 0.02 0.10 0.77 -0.75 4.49 4.63 2en8A3 SER 41 HB2 0.01 -0.09 0.02 -0.04 3.95 3.85 2en8A3 SER 41 HB3 0.01 0.10 -0.02 -0.04 3.93 3.98 2en8A3 GLY 42 H 0.02 0.13 0.08 -0.55 8.43 8.11 2en8A3 GLY 42 HA2 0.01 0.09 0.39 -0.51 4.01 3.99 2en8A3 GLY 42 HA3 0.01 0.01 0.40 -0.51 4.01 3.92 2en8A3 PRO 43 HA 0.00 0.11 0.38 -0.51 4.44 4.43 2en8A3 PRO 43 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 2en8A3 PRO 43 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2en8A3 PRO 43 HG2 0.01 0.04 -0.01 -0.04 2.03 2.02 2en8A3 PRO 43 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2en8A3 PRO 43 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 2en8A3 PRO 43 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 2en8A3 SER 44 H 0.01 0.02 -0.76 -0.55 8.46 7.19 2en8A3 SER 44 HA 0.01 0.17 0.88 -0.75 4.49 4.80 2en8A3 SER 44 HB2 0.01 -0.02 -0.15 -0.04 3.95 3.75 2en8A3 SER 44 HB3 0.01 -0.02 -0.06 -0.04 3.93 3.82 2en8A3 SER 45 H 0.01 0.16 0.07 -0.55 8.46 8.15 2en8A3 SER 45 HA 0.01 0.15 0.76 -0.75 4.49 4.66 2en8A3 SER 45 HB2 0.01 -0.02 0.14 -0.04 3.95 4.03 2en8A3 SER 45 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 2en8A3 GLY 46 H 0.01 0.29 0.07 -0.55 8.43 8.26 2en8A3 GLY 46 HA2 0.01 0.20 0.58 -0.51 4.01 4.29 2en8A3 GLY 46 HA3 0.01 0.06 0.10 -0.51 4.01 3.67