============================================================================= 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 -8.393 -2.509 -2.426 -99.200 -91.000 PHE 22 1.000 -4.433 -0.380 4.997 -99.200 -91.000 TYR 24 0.840 -11.175 2.842 3.632 -99.200 -91.000 HIS 31 0.900 0.285 0.914 6.134 -99.200 -91.000 HIS 35 0.900 5.193 -0.547 4.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en8A8 GLY 1 HA2 0.00 -0.03 0.12 -0.51 4.01 3.58 2en8A8 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 2en8A8 SER 2 H 0.00 0.24 0.09 -0.55 8.46 8.25 2en8A8 SER 2 HA 0.00 0.11 0.92 -0.75 4.49 4.77 2en8A8 SER 2 HB2 0.00 0.02 0.06 -0.04 3.95 3.98 2en8A8 SER 2 HB3 0.00 0.01 -0.08 -0.04 3.93 3.82 2en8A8 SER 3 H 0.00 0.09 0.13 -0.55 8.46 8.14 2en8A8 SER 3 HA 0.00 -0.00 0.37 -0.75 4.49 4.10 2en8A8 SER 3 HB2 0.00 -0.00 0.14 -0.04 3.95 4.04 2en8A8 SER 3 HB3 0.00 -0.00 0.10 -0.04 3.93 3.98 2en8A8 GLY 4 H -0.00 0.08 0.16 -0.55 8.43 8.12 2en8A8 GLY 4 HA2 -0.00 0.24 0.80 -0.51 4.01 4.53 2en8A8 GLY 4 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2en8A8 SER 5 H -0.00 0.19 0.07 -0.55 8.46 8.18 2en8A8 SER 5 HA -0.00 0.19 0.91 -0.75 4.49 4.83 2en8A8 SER 5 HB2 -0.00 0.00 0.19 -0.04 3.95 4.10 2en8A8 SER 5 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 2en8A8 SER 6 H -0.00 0.29 -0.15 -0.55 8.46 8.06 2en8A8 SER 6 HA -0.00 0.19 0.86 -0.75 4.49 4.79 2en8A8 SER 6 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 2en8A8 SER 6 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 2en8A8 GLY 7 H -0.00 0.20 -0.10 -0.55 8.43 7.98 2en8A8 GLY 7 HA2 -0.00 0.10 0.43 -0.51 4.01 4.03 2en8A8 GLY 7 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 2en8A8 SER 8 H -0.00 0.07 0.05 -0.55 8.46 8.04 2en8A8 SER 8 HA -0.01 0.01 0.34 -0.75 4.49 4.07 2en8A8 SER 8 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.97 2en8A8 SER 8 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 2en8A8 GLY 9 H -0.01 0.10 0.07 -0.55 8.43 8.04 2en8A8 GLY 9 HA2 -0.01 0.14 0.76 -0.51 4.01 4.39 2en8A8 GLY 9 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 2en8A8 GLU 10 H -0.02 0.24 0.08 -0.55 8.60 8.36 2en8A8 GLU 10 HA -0.02 0.22 0.92 -0.75 4.29 4.65 2en8A8 GLU 10 HB2 -0.02 0.01 -0.12 -0.04 2.09 1.92 2en8A8 GLU 10 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 2en8A8 GLU 10 HG2 -0.03 -0.02 -0.17 -0.04 2.34 2.08 2en8A8 GLU 10 HG3 -0.02 0.00 0.08 -0.04 2.34 2.36 2en8A8 LYS 11 H -0.03 0.18 0.08 -0.55 8.42 8.09 2en8A8 LYS 11 HA -0.05 0.15 0.54 -0.75 4.32 4.21 2en8A8 LYS 11 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.96 2en8A8 LYS 11 HB3 -0.03 0.01 0.25 -0.04 1.79 1.99 2en8A8 LYS 11 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2en8A8 LYS 11 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 2en8A8 LYS 11 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2en8A8 LYS 11 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2en8A8 LYS 11 HE2 -0.03 -0.08 -0.70 -0.04 2.99 2.15 2en8A8 LYS 11 HE3 -0.02 0.09 -0.21 -0.04 2.99 2.81 2en8A8 SER 12 H -0.07 0.47 -0.77 -0.55 8.46 7.54 2en8A8 SER 12 HA -0.16 0.14 0.58 -0.75 4.49 4.31 2en8A8 SER 12 HB2 -0.04 -0.08 -0.27 -0.04 3.95 3.53 2en8A8 SER 12 HB3 -0.01 0.01 -0.36 -0.04 3.93 3.53 2en8A8 HIS 13 H -0.21 0.25 0.06 -0.55 8.41 7.97 2en8A8 HIS 13 HA 0.04 0.04 0.42 -0.75 4.63 4.37 2en8A8 HIS 13 HB2 0.09 0.02 0.04 -0.04 3.26 3.37 2en8A8 HIS 13 HB3 0.05 0.01 0.01 -0.04 3.20 3.22 2en8A8 HIS 13 HD2 0.06 0.18 -0.40 -0.04 6.97 6.76 2en8A8 HIS 13 HE1 0.03 0.04 0.04 -0.04 7.75 7.82 2en8A8 THR 14 H 0.09 0.17 0.24 -0.55 8.28 8.23 2en8A8 THR 14 HA 0.09 0.26 1.05 -0.75 4.39 5.03 2en8A8 THR 14 HB 0.03 -0.06 0.05 -0.04 4.32 4.31 2en8A8 THR 14 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 2en8A8 CYS 15 H 0.17 0.70 0.13 -0.55 8.50 8.95 2en8A8 CYS 15 HA 0.12 0.10 0.56 -0.75 4.58 4.60 2en8A8 CYS 15 HB2 0.45 0.11 0.08 -0.04 2.97 3.56 2en8A8 CYS 15 HB3 0.23 -0.33 0.29 -0.04 2.97 3.12 2en8A8 ASP 16 H 0.03 0.26 0.25 -0.55 8.40 8.39 2en8A8 ASP 16 HA 0.01 0.13 0.36 -0.75 4.63 4.37 2en8A8 ASP 16 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.78 2en8A8 ASP 16 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 2en8A8 GLU 17 H -0.07 -0.09 -0.41 -0.55 8.60 7.48 2en8A8 GLU 17 HA -0.15 0.16 0.45 -0.75 4.29 4.00 2en8A8 GLU 17 HB2 -0.93 -0.10 0.02 -0.04 2.09 1.04 2en8A8 GLU 17 HB3 -1.07 0.11 0.03 -0.04 1.99 1.02 2en8A8 GLU 17 HG2 -0.19 -0.15 0.02 -0.04 2.34 1.99 2en8A8 GLU 17 HG3 -0.39 0.02 0.03 -0.04 2.34 1.96 2en8A8 CYS 18 H 0.05 -0.14 -0.15 -0.55 8.50 7.72 2en8A8 CYS 18 HA 0.10 0.29 0.88 -0.75 4.58 5.08 2en8A8 CYS 18 HB2 0.16 0.05 -0.01 -0.04 2.97 3.13 2en8A8 CYS 18 HB3 0.39 0.07 -0.11 -0.04 2.97 3.28 2en8A8 GLY 19 H 0.09 -0.08 0.25 -0.55 8.43 8.14 2en8A8 GLY 19 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 2en8A8 GLY 19 HA3 0.01 0.21 0.91 -0.51 4.01 4.63 2en8A8 LYS 20 H 0.06 -0.14 0.19 -0.55 8.42 7.97 2en8A8 LYS 20 HA -0.19 0.15 0.45 -0.75 4.32 3.97 2en8A8 LYS 20 HB2 -0.01 -0.10 0.12 -0.04 1.87 1.84 2en8A8 LYS 20 HB3 -0.78 0.06 -0.02 -0.04 1.79 1.01 2en8A8 LYS 20 HG2 -0.10 0.02 -0.03 -0.04 1.46 1.31 2en8A8 LYS 20 HG3 -0.33 0.03 0.00 -0.04 1.46 1.12 2en8A8 LYS 20 HD2 -0.48 0.01 0.03 -0.04 1.69 1.21 2en8A8 LYS 20 HD3 -0.25 0.02 0.05 -0.04 1.68 1.45 2en8A8 LYS 20 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.86 2en8A8 LYS 20 HE3 -0.11 0.01 0.00 -0.04 2.99 2.85 2en8A8 ASN 21 H -0.54 0.19 0.17 -0.55 8.53 7.81 2en8A8 ASN 21 HA -0.16 0.24 0.97 -0.75 4.76 5.06 2en8A8 ASN 21 HB2 -0.22 -0.02 0.08 -0.04 2.88 2.68 2en8A8 ASN 21 HB3 -0.14 -0.02 -0.13 -0.04 2.79 2.47 2en8A8 ASN 21 HD21 -0.08 -0.03 -0.07 -0.04 7.03 6.81 2en8A8 ASN 21 HD22 -0.06 0.02 -0.08 -0.04 7.74 7.58 2en8A8 PHE 22 H 0.06 0.88 0.12 -0.55 8.34 8.84 2en8A8 PHE 22 HA -0.19 0.12 0.90 -0.75 4.62 4.69 2en8A8 PHE 22 HB2 -0.10 0.02 0.04 -0.04 3.15 3.07 2en8A8 PHE 22 HB3 -0.37 -0.05 0.02 -0.04 3.06 2.63 2en8A8 PHE 22 HD2 -0.13 0.05 -0.17 -0.04 7.28 6.99 2en8A8 PHE 22 HE2 -0.13 -0.02 -0.12 -0.04 7.38 7.07 2en8A8 PHE 22 HZ -0.89 0.03 -0.07 -0.04 7.32 6.35 2en8A8 CYS 23 H -0.07 0.21 0.09 -0.55 8.50 8.18 2en8A8 CYS 23 HA 0.09 0.08 0.40 -0.75 4.58 4.40 2en8A8 CYS 23 HB2 0.33 -0.04 0.13 -0.04 2.97 3.34 2en8A8 CYS 23 HB3 0.22 0.05 0.05 -0.04 2.97 3.25 2en8A8 TYR 24 H -0.42 0.05 -0.23 -0.55 8.29 7.14 2en8A8 TYR 24 HA 0.17 0.24 0.98 -0.75 4.56 5.20 2en8A8 TYR 24 HB2 0.02 -0.12 -0.01 -0.04 3.06 2.92 2en8A8 TYR 24 HB3 0.06 0.13 0.03 -0.04 2.98 3.17 2en8A8 TYR 24 HD2 0.05 -0.08 -0.04 -0.04 7.15 7.04 2en8A8 TYR 24 HE2 0.06 0.06 0.03 -0.04 6.85 6.96 2en8A8 ILE 25 H -0.16 0.26 0.16 -0.55 8.25 7.96 2en8A8 ILE 25 HA -0.63 0.10 0.37 -0.75 4.18 3.26 2en8A8 ILE 25 HB -0.98 0.07 0.16 -0.04 1.89 1.10 2en8A8 ILE 25 HG12 -0.17 0.06 -0.03 -0.04 1.49 1.31 2en8A8 ILE 25 HG13 -0.25 -0.07 -0.02 -0.04 1.21 0.83 2en8A8 ILE 25 HG23 -0.11 0.01 0.00 -0.04 0.93 0.79 2en8A8 ILE 25 HD13 -0.20 0.02 0.02 -0.04 0.88 0.67 2en8A8 SER 26 H -0.02 0.11 -0.15 -0.55 8.46 7.86 2en8A8 SER 26 HA -0.04 0.09 0.32 -0.75 4.49 4.10 2en8A8 SER 26 HB2 0.03 0.06 0.08 -0.04 3.95 4.08 2en8A8 SER 26 HB3 0.16 -0.06 0.03 -0.04 3.93 4.02 2en8A8 ALA 27 H 0.10 0.13 -0.40 -0.55 8.40 7.68 2en8A8 ALA 27 HA -0.01 0.07 0.38 -0.75 4.34 4.02 2en8A8 ALA 27 HB3 -0.38 0.03 0.06 -0.04 1.41 1.08 2en8A8 LEU 28 H -0.37 0.34 -0.12 -0.55 8.37 7.68 2en8A8 LEU 28 HA -1.60 -0.01 0.32 -0.75 4.35 2.31 2en8A8 LEU 28 HB2 -0.18 0.00 -0.01 -0.04 1.64 1.41 2en8A8 LEU 28 HB3 -0.23 0.18 0.18 -0.04 1.64 1.73 2en8A8 LEU 28 HG -0.12 0.05 -0.42 -0.04 1.64 1.11 2en8A8 LEU 28 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2en8A8 LEU 28 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 2en8A8 ARG 29 H -0.20 0.52 -0.18 -0.55 8.46 8.06 2en8A8 ARG 29 HA -0.09 0.01 0.35 -0.75 4.34 3.85 2en8A8 ARG 29 HB2 -0.07 0.15 0.10 -0.04 1.90 2.04 2en8A8 ARG 29 HB3 -0.06 -0.00 0.02 -0.04 1.80 1.71 2en8A8 ARG 29 HG2 -0.12 0.14 -0.04 -0.04 1.67 1.60 2en8A8 ARG 29 HG3 -0.07 -0.04 -0.06 -0.04 1.67 1.46 2en8A8 ARG 29 HD2 -0.07 -0.04 -0.04 -0.04 3.22 3.03 2en8A8 ARG 29 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.04 2en8A8 ILE 30 H -0.12 0.43 -0.23 -0.55 8.25 7.78 2en8A8 ILE 30 HA -0.04 0.04 0.42 -0.75 4.18 3.85 2en8A8 ILE 30 HB -0.05 0.13 0.17 -0.04 1.89 2.10 2en8A8 ILE 30 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 2en8A8 ILE 30 HG13 -0.03 0.19 0.10 -0.04 1.21 1.43 2en8A8 ILE 30 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 2en8A8 ILE 30 HD13 0.04 -0.04 -0.05 -0.04 0.88 0.78 2en8A8 HIS 31 H -0.16 0.47 -0.14 -0.55 8.41 8.04 2en8A8 HIS 31 HA -0.04 0.07 0.51 -0.75 4.63 4.42 2en8A8 HIS 31 HB2 -0.01 -0.02 0.07 -0.04 3.26 3.26 2en8A8 HIS 31 HB3 -0.56 0.08 0.16 -0.04 3.20 2.84 2en8A8 HIS 31 HD2 0.13 -0.01 -0.10 -0.04 6.97 6.94 2en8A8 HIS 31 HE1 0.08 0.04 -0.04 -0.04 7.75 7.79 2en8A8 GLN 32 H -0.10 0.64 -0.10 -0.55 8.47 8.37 2en8A8 GLN 32 HA -0.00 -0.06 0.35 -0.75 4.36 3.89 2en8A8 GLN 32 HB2 -0.06 0.23 0.14 -0.04 2.15 2.42 2en8A8 GLN 32 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.93 2en8A8 GLN 32 HG2 0.03 -0.11 0.03 -0.04 2.40 2.31 2en8A8 GLN 32 HG3 -0.03 0.15 -0.09 -0.04 2.39 2.37 2en8A8 GLN 32 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 2en8A8 GLN 32 HE22 -0.03 -0.07 -0.00 -0.04 7.69 7.55 2en8A8 ARG 33 H -0.09 0.29 -0.75 -0.55 8.46 7.35 2en8A8 ARG 33 HA -0.05 0.01 0.30 -0.75 4.34 3.84 2en8A8 ARG 33 HB2 -0.06 0.11 0.07 -0.04 1.90 1.97 2en8A8 ARG 33 HB3 -0.04 -0.05 0.05 -0.04 1.80 1.71 2en8A8 ARG 33 HG2 -0.04 -0.07 0.04 -0.04 1.67 1.56 2en8A8 ARG 33 HG3 -0.05 0.17 0.16 -0.04 1.67 1.90 2en8A8 ARG 33 HD2 -0.02 -0.09 0.07 -0.04 3.22 3.14 2en8A8 ARG 33 HD3 -0.03 0.01 0.06 -0.04 3.22 3.22 2en8A8 VAL 34 H -0.22 0.54 -0.35 -0.55 8.24 7.66 2en8A8 VAL 34 HA -0.13 0.07 0.48 -0.75 4.13 3.80 2en8A8 VAL 34 HB -0.21 -0.04 0.08 -0.04 2.12 1.91 2en8A8 VAL 34 HG13 -0.12 0.03 0.09 -0.04 0.97 0.94 2en8A8 VAL 34 HG23 -0.72 -0.07 -0.03 -0.04 0.95 0.09 2en8A8 HIS 35 H -0.16 0.36 -0.25 -0.55 8.41 7.82 2en8A8 HIS 35 HA -0.05 0.08 0.52 -0.75 4.63 4.43 2en8A8 HIS 35 HB2 -0.09 0.12 0.14 -0.04 3.26 3.40 2en8A8 HIS 35 HB3 -0.04 -0.05 0.18 -0.04 3.20 3.25 2en8A8 HIS 35 HD2 -0.26 -0.02 -0.03 -0.04 6.97 6.62 2en8A8 HIS 35 HE1 0.06 0.08 -0.24 -0.04 7.75 7.60 2en8A8 MET 36 H -0.04 0.24 -0.95 -0.55 8.47 7.17 2en8A8 MET 36 HA 0.01 0.05 0.78 -0.75 4.52 4.61 2en8A8 MET 36 HB2 -0.03 0.26 0.11 -0.04 2.15 2.46 2en8A8 MET 36 HB3 -0.01 -0.02 0.04 -0.04 2.03 2.00 2en8A8 MET 36 HG2 -0.00 -0.04 -0.12 -0.04 2.63 2.42 2en8A8 MET 36 HG3 -0.02 0.03 -0.04 -0.04 2.56 2.48 2en8A8 MET 36 HE3 -0.02 0.03 0.04 -0.04 2.10 2.10 2en8A8 GLY 37 H -0.00 0.08 0.08 -0.55 8.43 8.05 2en8A8 GLY 37 HA2 -0.01 0.24 0.85 -0.51 4.01 4.58 2en8A8 GLY 37 HA3 -0.00 -0.03 0.32 -0.51 4.01 3.80 2en8A8 GLU 38 H -0.00 0.08 0.11 -0.55 8.60 8.25 2en8A8 GLU 38 HA -0.01 -0.00 0.35 -0.75 4.29 3.88 2en8A8 GLU 38 HB2 -0.00 0.03 -0.00 -0.04 2.09 2.07 2en8A8 GLU 38 HB3 -0.00 0.00 0.14 -0.04 1.99 2.09 2en8A8 GLU 38 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.31 2en8A8 GLU 38 HG3 -0.00 0.00 -0.04 -0.04 2.34 2.26 2en8A8 LYS 39 H -0.01 0.10 0.16 -0.55 8.42 8.12 2en8A8 LYS 39 HA -0.01 0.15 0.95 -0.75 4.32 4.66 2en8A8 LYS 39 HB2 -0.01 0.13 0.06 -0.04 1.87 2.01 2en8A8 LYS 39 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.84 2en8A8 LYS 39 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.25 2en8A8 LYS 39 HG3 -0.01 0.01 0.01 -0.04 1.46 1.44 2en8A8 LYS 39 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2en8A8 LYS 39 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2en8A8 LYS 39 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2en8A8 LYS 39 HE3 -0.01 -0.00 -0.10 -0.04 2.99 2.84 2en8A8 CYS 40 H -0.00 0.21 0.14 -0.55 8.50 8.30 2en8A8 CYS 40 HA -0.00 0.16 0.89 -0.75 4.58 4.87 2en8A8 CYS 40 HB2 -0.00 0.02 -0.01 -0.04 2.97 2.93 2en8A8 CYS 40 HB3 -0.00 0.00 -0.05 -0.04 2.97 2.88 2en8A8 SER 41 H -0.00 0.24 0.16 -0.55 8.46 8.31 2en8A8 SER 41 HA -0.00 0.12 0.95 -0.75 4.49 4.80 2en8A8 SER 41 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2en8A8 SER 41 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 2en8A8 GLY 42 H -0.00 0.10 0.16 -0.55 8.43 8.14 2en8A8 GLY 42 HA2 -0.00 0.15 0.41 -0.51 4.01 4.06 2en8A8 GLY 42 HA3 -0.00 -0.05 0.41 -0.51 4.01 3.85 2en8A8 PRO 43 HA -0.00 0.16 0.40 -0.51 4.44 4.49 2en8A8 PRO 43 HB2 -0.00 0.04 0.08 -0.04 2.28 2.36 2en8A8 PRO 43 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2en8A8 PRO 43 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 2en8A8 PRO 43 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2en8A8 PRO 43 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 2en8A8 PRO 43 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 2en8A8 SER 44 H -0.00 -0.21 -0.69 -0.55 8.46 7.01 2en8A8 SER 44 HA -0.00 0.27 0.82 -0.75 4.49 4.83 2en8A8 SER 44 HB2 -0.00 -0.02 -0.07 -0.04 3.95 3.82 2en8A8 SER 44 HB3 -0.00 0.08 -0.08 -0.04 3.93 3.89 2en8A8 SER 45 H -0.00 -0.17 -0.07 -0.55 8.46 7.67 2en8A8 SER 45 HA -0.00 -0.02 0.32 -0.75 4.49 4.03 2en8A8 SER 45 HB2 -0.00 0.11 -0.11 -0.04 3.95 3.91 2en8A8 SER 45 HB3 -0.00 0.11 0.04 -0.04 3.93 4.03 2en8A8 GLY 46 H -0.00 -0.06 -0.39 -0.55 8.43 7.43 2en8A8 GLY 46 HA2 -0.00 0.29 0.70 -0.51 4.01 4.50 2en8A8 GLY 46 HA3 -0.00 0.03 0.08 -0.51 4.01 3.61