============================================================================= 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 -8.385 -3.395 -1.666 -99.200 -91.000 PHE 22 1.000 -4.219 -0.565 4.983 -99.200 -91.000 TYR 24 0.840 -11.366 2.358 3.473 -99.200 -91.000 HIS 31 0.900 0.535 1.163 6.080 -99.200 -91.000 HIS 35 0.900 5.435 -0.303 4.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en8A20 GLY 1 HA2 0.00 -0.04 0.10 -0.51 4.01 3.56 2en8A20 GLY 1 HA3 0.00 -0.09 0.18 -0.51 4.01 3.60 2en8A20 SER 2 H 0.00 0.07 0.04 -0.55 8.46 8.03 2en8A20 SER 2 HA 0.00 -0.03 0.32 -0.75 4.49 4.03 2en8A20 SER 2 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 2en8A20 SER 2 HB3 0.00 -0.03 -0.00 -0.04 3.93 3.86 2en8A20 SER 3 H 0.00 0.13 0.02 -0.55 8.46 8.06 2en8A20 SER 3 HA 0.00 0.19 0.80 -0.75 4.49 4.72 2en8A20 SER 3 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 2en8A20 SER 3 HB3 0.00 -0.06 0.18 -0.04 3.93 4.02 2en8A20 GLY 4 H -0.00 0.12 -0.19 -0.55 8.43 7.81 2en8A20 GLY 4 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2en8A20 GLY 4 HA3 -0.00 0.14 0.68 -0.51 4.01 4.32 2en8A20 SER 5 H -0.00 0.33 0.12 -0.55 8.46 8.36 2en8A20 SER 5 HA -0.00 0.09 0.64 -0.75 4.49 4.46 2en8A20 SER 5 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 2en8A20 SER 5 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2en8A20 SER 6 H -0.00 0.34 0.26 -0.55 8.46 8.52 2en8A20 SER 6 HA -0.00 0.09 0.35 -0.75 4.49 4.17 2en8A20 SER 6 HB2 0.00 -0.08 0.05 -0.04 3.95 3.88 2en8A20 SER 6 HB3 0.00 0.18 -0.27 -0.04 3.93 3.80 2en8A20 GLY 7 H 0.00 0.17 0.01 -0.55 8.43 8.07 2en8A20 GLY 7 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 2en8A20 GLY 7 HA3 0.00 0.20 0.87 -0.51 4.01 4.58 2en8A20 SER 8 H -0.00 0.37 -0.08 -0.55 8.46 8.21 2en8A20 SER 8 HA 0.00 0.14 0.92 -0.75 4.49 4.79 2en8A20 SER 8 HB2 -0.00 0.05 0.03 -0.04 3.95 3.98 2en8A20 SER 8 HB3 0.00 -0.04 -0.10 -0.04 3.93 3.76 2en8A20 GLY 9 H 0.00 0.12 0.10 -0.55 8.43 8.10 2en8A20 GLY 9 HA2 -0.01 0.16 0.45 -0.51 4.01 4.09 2en8A20 GLY 9 HA3 -0.01 0.01 0.33 -0.51 4.01 3.82 2en8A20 GLU 10 H -0.00 0.04 0.04 -0.55 8.60 8.13 2en8A20 GLU 10 HA -0.00 -0.01 0.27 -0.75 4.29 3.79 2en8A20 GLU 10 HB2 -0.00 0.00 0.13 -0.04 2.09 2.18 2en8A20 GLU 10 HB3 -0.00 -0.05 -0.05 -0.04 1.99 1.84 2en8A20 GLU 10 HG2 -0.01 0.09 -0.95 -0.04 2.34 1.43 2en8A20 GLU 10 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.30 2en8A20 LYS 11 H -0.05 -0.03 -0.57 -0.55 8.42 7.23 2en8A20 LYS 11 HA -0.04 0.16 0.94 -0.75 4.32 4.62 2en8A20 LYS 11 HB2 -0.05 0.20 -0.05 -0.04 1.87 1.92 2en8A20 LYS 11 HB3 -0.10 -0.12 0.00 -0.04 1.79 1.53 2en8A20 LYS 11 HG2 -0.08 -0.03 -0.10 -0.04 1.46 1.21 2en8A20 LYS 11 HG3 -0.11 0.00 -0.46 -0.04 1.46 0.85 2en8A20 LYS 11 HD2 -0.04 -0.04 0.07 -0.04 1.69 1.64 2en8A20 LYS 11 HD3 -0.03 0.03 0.00 -0.04 1.68 1.64 2en8A20 LYS 11 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2en8A20 LYS 11 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.85 2en8A20 SER 12 H -0.04 0.20 0.05 -0.55 8.46 8.12 2en8A20 SER 12 HA -0.01 0.08 0.58 -0.75 4.49 4.38 2en8A20 SER 12 HB2 0.01 -0.05 -0.15 -0.04 3.95 3.71 2en8A20 SER 12 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 2en8A20 HIS 13 H 0.10 0.25 0.14 -0.55 8.41 8.35 2en8A20 HIS 13 HA 0.04 0.03 0.35 -0.75 4.63 4.30 2en8A20 HIS 13 HB2 0.11 0.06 0.08 -0.04 3.26 3.48 2en8A20 HIS 13 HB3 0.06 -0.03 -0.02 -0.04 3.20 3.16 2en8A20 HIS 13 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 2en8A20 HIS 13 HE1 0.06 0.03 0.17 -0.04 7.75 7.97 2en8A20 THR 14 H 0.09 0.17 0.18 -0.55 8.28 8.17 2en8A20 THR 14 HA 0.11 0.27 0.98 -0.75 4.39 4.99 2en8A20 THR 14 HB 0.03 -0.07 0.07 -0.04 4.32 4.31 2en8A20 THR 14 HG23 0.02 0.00 -0.20 -0.04 1.22 1.01 2en8A20 CYS 15 H 0.21 0.34 -0.06 -0.55 8.50 8.44 2en8A20 CYS 15 HA 0.11 0.08 0.49 -0.75 4.58 4.51 2en8A20 CYS 15 HB2 0.43 0.10 0.06 -0.04 2.97 3.52 2en8A20 CYS 15 HB3 0.25 -0.38 0.26 -0.04 2.97 3.07 2en8A20 ASP 16 H 0.02 0.21 0.24 -0.55 8.40 8.32 2en8A20 ASP 16 HA 0.01 0.16 0.36 -0.75 4.63 4.41 2en8A20 ASP 16 HB2 0.00 0.04 0.13 -0.04 2.71 2.84 2en8A20 ASP 16 HB3 -0.02 -0.01 0.00 -0.04 2.70 2.63 2en8A20 GLU 17 H -0.08 -0.09 -0.31 -0.55 8.60 7.57 2en8A20 GLU 17 HA -0.15 0.15 0.41 -0.75 4.29 3.94 2en8A20 GLU 17 HB2 -1.00 -0.13 0.04 -0.04 2.09 0.97 2en8A20 GLU 17 HB3 -1.19 0.11 0.00 -0.04 1.99 0.87 2en8A20 GLU 17 HG2 -0.24 -0.15 0.05 -0.04 2.34 1.96 2en8A20 GLU 17 HG3 -0.54 0.05 0.01 -0.04 2.34 1.82 2en8A20 CYS 18 H 0.10 -0.18 -0.14 -0.55 8.50 7.73 2en8A20 CYS 18 HA 0.14 0.29 0.89 -0.75 4.58 5.15 2en8A20 CYS 18 HB2 0.17 0.06 -0.03 -0.04 2.97 3.13 2en8A20 CYS 18 HB3 0.42 0.05 -0.08 -0.04 2.97 3.32 2en8A20 GLY 19 H 0.12 -0.22 0.18 -0.55 8.43 7.97 2en8A20 GLY 19 HA2 0.04 0.14 0.29 -0.51 4.01 3.97 2en8A20 GLY 19 HA3 0.03 0.21 0.93 -0.51 4.01 4.67 2en8A20 LYS 20 H 0.10 -0.19 0.20 -0.55 8.42 7.98 2en8A20 LYS 20 HA -0.14 0.20 0.50 -0.75 4.32 4.13 2en8A20 LYS 20 HB2 0.11 -0.12 0.12 -0.04 1.87 1.94 2en8A20 LYS 20 HB3 -0.64 0.00 0.16 -0.04 1.79 1.27 2en8A20 LYS 20 HG2 -0.05 0.02 -0.06 -0.04 1.46 1.32 2en8A20 LYS 20 HG3 -0.32 0.01 0.01 -0.04 1.46 1.12 2en8A20 LYS 20 HD2 -0.31 0.01 0.06 -0.04 1.69 1.40 2en8A20 LYS 20 HD3 -0.20 0.04 0.05 -0.04 1.68 1.53 2en8A20 LYS 20 HE2 -0.08 0.02 -0.00 -0.04 2.99 2.88 2en8A20 LYS 20 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.89 2en8A20 ASN 21 H -0.72 0.20 0.19 -0.55 8.53 7.66 2en8A20 ASN 21 HA -0.15 0.33 0.92 -0.75 4.76 5.11 2en8A20 ASN 21 HB2 -0.18 0.06 -0.16 -0.04 2.88 2.56 2en8A20 ASN 21 HB3 -0.26 -0.05 -0.02 -0.04 2.79 2.42 2en8A20 ASN 21 HD21 -0.06 0.09 -0.10 -0.04 7.03 6.91 2en8A20 ASN 21 HD22 -0.03 -0.01 -0.13 -0.04 7.74 7.53 2en8A20 PHE 22 H 0.05 0.81 0.09 -0.55 8.34 8.73 2en8A20 PHE 22 HA -0.21 0.07 0.71 -0.75 4.62 4.44 2en8A20 PHE 22 HB2 -0.13 -0.02 -0.01 -0.04 3.15 2.95 2en8A20 PHE 22 HB3 -0.35 -0.04 0.03 -0.04 3.06 2.65 2en8A20 PHE 22 HD2 -0.12 0.03 -0.22 -0.04 7.28 6.94 2en8A20 PHE 22 HE2 -0.11 -0.04 -0.10 -0.04 7.38 7.09 2en8A20 PHE 22 HZ -0.74 0.02 -0.03 -0.04 7.32 6.54 2en8A20 CYS 23 H -0.09 0.21 0.09 -0.55 8.50 8.16 2en8A20 CYS 23 HA 0.16 0.05 0.42 -0.75 4.58 4.46 2en8A20 CYS 23 HB2 0.30 -0.03 0.12 -0.04 2.97 3.33 2en8A20 CYS 23 HB3 0.22 0.04 0.03 -0.04 2.97 3.22 2en8A20 TYR 24 H -0.52 0.06 -0.18 -0.55 8.29 7.09 2en8A20 TYR 24 HA -0.01 0.24 0.96 -0.75 4.56 5.00 2en8A20 TYR 24 HB2 -0.02 -0.10 0.00 -0.04 3.06 2.90 2en8A20 TYR 24 HB3 0.02 0.13 0.03 -0.04 2.98 3.12 2en8A20 TYR 24 HD2 0.03 -0.07 -0.02 -0.04 7.15 7.05 2en8A20 TYR 24 HE2 0.05 0.07 0.03 -0.04 6.85 6.95 2en8A20 ILE 25 H -0.35 0.27 0.15 -0.55 8.25 7.77 2en8A20 ILE 25 HA -0.47 0.09 0.33 -0.75 4.18 3.37 2en8A20 ILE 25 HB -0.35 0.08 0.16 -0.04 1.89 1.74 2en8A20 ILE 25 HG12 -0.06 0.07 -0.01 -0.04 1.49 1.45 2en8A20 ILE 25 HG13 -0.12 -0.06 -0.05 -0.04 1.21 0.93 2en8A20 ILE 25 HG23 -0.06 -0.00 -0.05 -0.04 0.93 0.78 2en8A20 ILE 25 HD13 -0.06 0.01 0.01 -0.04 0.88 0.80 2en8A20 SER 26 H -0.01 0.10 -0.23 -0.55 8.46 7.78 2en8A20 SER 26 HA -0.02 0.09 0.30 -0.75 4.49 4.11 2en8A20 SER 26 HB2 0.04 0.05 0.07 -0.04 3.95 4.07 2en8A20 SER 26 HB3 0.18 -0.07 0.02 -0.04 3.93 4.02 2en8A20 ALA 27 H 0.08 0.19 -0.33 -0.55 8.40 7.79 2en8A20 ALA 27 HA 0.02 0.08 0.41 -0.75 4.34 4.10 2en8A20 ALA 27 HB3 -0.28 0.02 0.09 -0.04 1.41 1.20 2en8A20 LEU 28 H -0.36 0.32 -0.07 -0.55 8.37 7.71 2en8A20 LEU 28 HA -1.72 -0.01 0.35 -0.75 4.35 2.22 2en8A20 LEU 28 HB2 -0.42 -0.00 -0.03 -0.04 1.64 1.14 2en8A20 LEU 28 HB3 -0.28 0.12 0.14 -0.04 1.64 1.58 2en8A20 LEU 28 HG -0.17 0.05 -0.41 -0.04 1.64 1.06 2en8A20 LEU 28 HD13 -0.09 -0.04 -0.08 -0.04 0.93 0.68 2en8A20 LEU 28 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 2en8A20 ARG 29 H -0.20 0.67 -0.21 -0.55 8.46 8.18 2en8A20 ARG 29 HA -0.10 -0.01 0.35 -0.75 4.34 3.83 2en8A20 ARG 29 HB2 -0.06 0.17 0.05 -0.04 1.90 2.02 2en8A20 ARG 29 HB3 -0.06 -0.02 0.03 -0.04 1.80 1.71 2en8A20 ARG 29 HG2 -0.11 0.12 -0.06 -0.04 1.67 1.58 2en8A20 ARG 29 HG3 -0.06 -0.09 -0.17 -0.04 1.67 1.31 2en8A20 ARG 29 HD2 -0.04 0.03 -0.02 -0.04 3.22 3.15 2en8A20 ARG 29 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 2en8A20 ILE 30 H -0.12 0.38 -0.35 -0.55 8.25 7.62 2en8A20 ILE 30 HA -0.04 0.06 0.50 -0.75 4.18 3.95 2en8A20 ILE 30 HB -0.02 0.14 0.21 -0.04 1.89 2.17 2en8A20 ILE 30 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.44 2en8A20 ILE 30 HG13 -0.02 0.20 0.10 -0.04 1.21 1.45 2en8A20 ILE 30 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 2en8A20 ILE 30 HD13 0.05 -0.04 -0.06 -0.04 0.88 0.78 2en8A20 HIS 31 H -0.12 0.43 -0.03 -0.55 8.41 8.15 2en8A20 HIS 31 HA -0.03 0.08 0.50 -0.75 4.63 4.43 2en8A20 HIS 31 HB2 0.04 0.00 0.08 -0.04 3.26 3.35 2en8A20 HIS 31 HB3 -0.49 0.04 0.19 -0.04 3.20 2.90 2en8A20 HIS 31 HD2 0.03 -0.03 -0.05 -0.04 6.97 6.88 2en8A20 HIS 31 HE1 0.04 0.06 -0.06 -0.04 7.75 7.74 2en8A20 GLN 32 H -0.12 0.71 0.02 -0.55 8.47 8.54 2en8A20 GLN 32 HA -0.07 -0.07 0.32 -0.75 4.36 3.78 2en8A20 GLN 32 HB2 -0.08 0.18 0.07 -0.04 2.15 2.28 2en8A20 GLN 32 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.89 2en8A20 GLN 32 HG2 -0.02 -0.12 0.04 -0.04 2.40 2.26 2en8A20 GLN 32 HG3 -0.07 0.20 -0.01 -0.04 2.39 2.47 2en8A20 GLN 32 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.88 2en8A20 GLN 32 HE22 -0.07 -0.04 -0.01 -0.04 7.69 7.53 2en8A20 ARG 33 H -0.10 0.23 -0.89 -0.55 8.46 7.16 2en8A20 ARG 33 HA -0.05 -0.05 0.32 -0.75 4.34 3.82 2en8A20 ARG 33 HB2 -0.06 0.15 0.13 -0.04 1.90 2.08 2en8A20 ARG 33 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.71 2en8A20 ARG 33 HG2 -0.04 -0.10 0.08 -0.04 1.67 1.57 2en8A20 ARG 33 HG3 -0.05 0.15 0.15 -0.04 1.67 1.88 2en8A20 ARG 33 HD2 -0.02 -0.08 0.08 -0.04 3.22 3.15 2en8A20 ARG 33 HD3 -0.02 0.05 0.10 -0.04 3.22 3.31 2en8A20 VAL 34 H -0.18 0.61 -0.15 -0.55 8.24 7.98 2en8A20 VAL 34 HA -0.10 0.05 0.38 -0.75 4.13 3.71 2en8A20 VAL 34 HB -0.15 -0.03 0.05 -0.04 2.12 1.94 2en8A20 VAL 34 HG13 -0.08 0.03 0.11 -0.04 0.97 1.00 2en8A20 VAL 34 HG23 -0.55 -0.00 -0.12 -0.04 0.95 0.24 2en8A20 HIS 35 H -0.16 0.25 -0.24 -0.55 8.41 7.71 2en8A20 HIS 35 HA -0.05 0.02 0.38 -0.75 4.63 4.22 2en8A20 HIS 35 HB2 -0.11 0.16 0.15 -0.04 3.26 3.42 2en8A20 HIS 35 HB3 -0.05 -0.07 -0.02 -0.04 3.20 3.02 2en8A20 HIS 35 HD2 -0.32 -0.04 -0.04 -0.04 6.97 6.53 2en8A20 HIS 35 HE1 0.06 0.11 -0.33 -0.04 7.75 7.55 2en8A20 MET 36 H 0.00 0.31 -0.25 -0.55 8.47 7.98 2en8A20 MET 36 HA 0.01 -0.17 0.32 -0.75 4.52 3.93 2en8A20 MET 36 HB2 -0.02 0.36 0.14 -0.04 2.15 2.59 2en8A20 MET 36 HB3 -0.01 -0.18 0.03 -0.04 2.03 1.83 2en8A20 MET 36 HG2 -0.01 -0.10 0.00 -0.04 2.63 2.48 2en8A20 MET 36 HG3 -0.02 0.09 -0.00 -0.04 2.56 2.59 2en8A20 MET 36 HE3 -0.02 -0.02 -0.02 -0.04 2.10 2.00 2en8A20 GLY 37 H 0.00 -0.01 0.16 -0.55 8.43 8.04 2en8A20 GLY 37 HA2 0.00 0.09 0.35 -0.51 4.01 3.94 2en8A20 GLY 37 HA3 0.00 -0.10 0.35 -0.51 4.01 3.75 2en8A20 GLU 38 H -0.01 -0.06 -0.22 -0.55 8.60 7.77 2en8A20 GLU 38 HA -0.01 -0.10 0.32 -0.75 4.29 3.75 2en8A20 GLU 38 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 2en8A20 GLU 38 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.93 2en8A20 GLU 38 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 2en8A20 GLU 38 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.27 2en8A20 LYS 39 H -0.01 0.06 0.23 -0.55 8.42 8.14 2en8A20 LYS 39 HA -0.01 -0.07 0.47 -0.75 4.32 3.95 2en8A20 LYS 39 HB2 -0.02 0.37 -0.05 -0.04 1.87 2.13 2en8A20 LYS 39 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.72 2en8A20 LYS 39 HG2 -0.01 0.04 -0.16 -0.04 1.46 1.28 2en8A20 LYS 39 HG3 -0.02 -0.19 0.12 -0.04 1.46 1.34 2en8A20 LYS 39 HD2 -0.03 0.14 -0.00 -0.04 1.69 1.76 2en8A20 LYS 39 HD3 -0.03 -0.11 0.01 -0.04 1.68 1.51 2en8A20 LYS 39 HE2 -0.03 0.16 0.10 -0.04 2.99 3.18 2en8A20 LYS 39 HE3 -0.05 -0.02 0.07 -0.04 2.99 2.94 2en8A20 CYS 40 H -0.01 0.12 0.12 -0.55 8.50 8.18 2en8A20 CYS 40 HA -0.00 -0.02 0.46 -0.75 4.58 4.25 2en8A20 CYS 40 HB2 -0.01 -0.03 0.14 -0.04 2.97 3.04 2en8A20 CYS 40 HB3 -0.01 -0.01 0.10 -0.04 2.97 3.02 2en8A20 SER 41 H -0.00 0.06 0.28 -0.55 8.46 8.26 2en8A20 SER 41 HA -0.00 0.13 0.66 -0.75 4.49 4.53 2en8A20 SER 41 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.99 2en8A20 SER 41 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.92 2en8A20 GLY 42 H -0.00 0.12 0.18 -0.55 8.43 8.18 2en8A20 GLY 42 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.81 2en8A20 GLY 42 HA3 -0.00 0.22 0.78 -0.51 4.01 4.50 2en8A20 PRO 43 HA -0.00 0.01 0.42 -0.51 4.44 4.36 2en8A20 PRO 43 HB2 -0.00 0.02 0.13 -0.04 2.28 2.39 2en8A20 PRO 43 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 2en8A20 PRO 43 HG2 -0.00 0.08 0.13 -0.04 2.03 2.19 2en8A20 PRO 43 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2en8A20 PRO 43 HD2 -0.00 0.17 0.19 -0.04 3.68 4.00 2en8A20 PRO 43 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2en8A20 SER 44 H -0.00 0.35 0.26 -0.55 8.46 8.52 2en8A20 SER 44 HA -0.00 0.14 0.50 -0.75 4.49 4.37 2en8A20 SER 44 HB2 -0.00 0.16 -0.00 -0.04 3.95 4.06 2en8A20 SER 44 HB3 -0.00 -0.09 0.16 -0.04 3.93 3.96 2en8A20 SER 45 H -0.00 0.14 0.01 -0.55 8.46 8.06 2en8A20 SER 45 HA -0.00 0.24 0.80 -0.75 4.49 4.77 2en8A20 SER 45 HB2 -0.00 0.01 0.18 -0.04 3.95 4.09 2en8A20 SER 45 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 2en8A20 GLY 46 H -0.00 0.10 -0.37 -0.55 8.43 7.62 2en8A20 GLY 46 HA2 0.00 0.08 0.09 -0.51 4.01 3.67 2en8A20 GLY 46 HA3 0.00 0.28 0.73 -0.51 4.01 4.51