============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 6 0.900 5.063 16.111 -0.744 -99.200 -91.000 HIS 11 0.900 -8.499 4.806 0.172 -99.200 -91.000 TRP 20 1.040 2.122 0.961 0.014 -99.200 -91.000 TRP6 20 1.020 0.333 0.175 1.379 -99.200 -91.000 HIS 29 0.900 8.347 -4.565 11.928 -99.200 -91.000 PHE 31 1.000 3.922 -7.077 19.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zweA2 GLU 1 HA 0.00 -0.08 0.20 -0.75 4.29 3.66 1zweA2 GLU 1 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 1zweA2 GLU 1 HB3 0.01 -0.03 -0.14 -0.04 1.99 1.79 1zweA2 GLU 1 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 1zweA2 GLU 1 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 1zweA2 ILE 2 H 0.00 0.18 0.06 -0.55 8.25 7.94 1zweA2 ILE 2 HA 0.00 0.14 0.84 -0.75 4.18 4.41 1zweA2 ILE 2 HB -0.01 0.10 -0.09 -0.04 1.89 1.86 1zweA2 ILE 2 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.44 1zweA2 ILE 2 HG13 -0.01 -0.20 -0.23 -0.04 1.21 0.72 1zweA2 ILE 2 HG23 -0.01 -0.00 0.05 -0.04 0.93 0.93 1zweA2 ILE 2 HD13 -0.01 0.00 0.05 -0.04 0.88 0.88 1zweA2 GLN 3 H 0.01 0.22 0.01 -0.55 8.47 8.16 1zweA2 GLN 3 HA 0.02 0.21 0.78 -0.75 4.36 4.61 1zweA2 GLN 3 HB2 0.03 0.02 0.04 -0.04 2.15 2.20 1zweA2 GLN 3 HB3 0.07 -0.00 0.19 -0.04 2.02 2.24 1zweA2 GLN 3 HG2 0.04 0.01 -0.04 -0.04 2.40 2.37 1zweA2 GLN 3 HG3 0.04 0.08 -0.03 -0.04 2.39 2.43 1zweA2 GLN 3 HE21 0.01 0.12 -0.18 -0.04 6.97 6.88 1zweA2 GLN 3 HE22 0.01 -0.05 -0.21 -0.04 7.69 7.39 1zweA2 LEU 4 H -0.01 0.18 -0.22 -0.55 8.37 7.76 1zweA2 LEU 4 HA 0.02 0.19 0.80 -0.75 4.35 4.61 1zweA2 LEU 4 HB2 -0.01 0.01 0.13 -0.04 1.64 1.72 1zweA2 LEU 4 HB3 -0.01 0.02 0.16 -0.04 1.64 1.76 1zweA2 LEU 4 HG 0.01 -0.06 -0.21 -0.04 1.64 1.34 1zweA2 LEU 4 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1zweA2 LEU 4 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1zweA2 MET 5 H -0.16 0.31 -0.34 -0.55 8.47 7.73 1zweA2 MET 5 HA -0.15 0.19 0.76 -0.75 4.52 4.57 1zweA2 MET 5 HB2 -0.31 0.02 -0.03 -0.04 2.15 1.78 1zweA2 MET 5 HB3 -0.27 0.02 0.17 -0.04 2.03 1.91 1zweA2 MET 5 HG2 -0.09 0.01 -0.01 -0.04 2.63 2.49 1zweA2 MET 5 HG3 -0.09 0.08 -0.38 -0.04 2.56 2.12 1zweA2 MET 5 HE3 -0.04 0.03 -0.22 -0.04 2.10 1.82 1zweA2 HIS 6 H -0.06 0.15 -0.22 -0.55 8.41 7.73 1zweA2 HIS 6 HA 0.01 0.19 0.77 -0.75 4.63 4.85 1zweA2 HIS 6 HB2 0.00 0.01 0.12 -0.04 3.26 3.36 1zweA2 HIS 6 HB3 0.01 0.04 0.17 -0.04 3.20 3.37 1zweA2 HIS 6 HD2 0.00 0.09 -0.05 -0.04 6.97 6.96 1zweA2 HIS 6 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 1zweA2 ASN 7 H -0.01 0.14 -0.18 -0.55 8.53 7.93 1zweA2 ASN 7 HA 0.03 0.21 0.61 -0.75 4.76 4.85 1zweA2 ASN 7 HB2 0.01 -0.08 -0.25 -0.04 2.88 2.52 1zweA2 ASN 7 HB3 -0.02 0.02 0.08 -0.04 2.79 2.83 1zweA2 ASN 7 HD21 0.04 0.20 0.04 -0.04 7.03 7.26 1zweA2 ASN 7 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1zweA2 LEU 8 H 0.01 0.14 -0.04 -0.55 8.37 7.93 1zweA2 LEU 8 HA -0.08 0.09 0.57 -0.75 4.35 4.17 1zweA2 LEU 8 HB2 0.01 -0.02 0.10 -0.04 1.64 1.68 1zweA2 LEU 8 HB3 0.04 0.05 0.01 -0.04 1.64 1.70 1zweA2 LEU 8 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 1zweA2 LEU 8 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.82 1zweA2 LEU 8 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1zweA2 GLY 9 H -0.30 0.19 0.08 -0.55 8.43 7.86 1zweA2 GLY 9 HA2 -1.49 -0.04 0.26 -0.51 4.01 2.22 1zweA2 GLY 9 HA3 0.05 0.19 0.71 -0.51 4.01 4.45 1zweA2 LYS 10 H -0.10 0.10 -0.59 -0.55 8.42 7.28 1zweA2 LYS 10 HA -0.05 0.04 0.34 -0.75 4.32 3.89 1zweA2 LYS 10 HB2 -0.02 -0.02 -0.01 -0.04 1.87 1.79 1zweA2 LYS 10 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.71 1zweA2 LYS 10 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 1zweA2 LYS 10 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1zweA2 LYS 10 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1zweA2 LYS 10 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1zweA2 LYS 10 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1zweA2 LYS 10 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1zweA2 HIS 11 H -0.07 0.09 0.18 -0.55 8.41 8.06 1zweA2 HIS 11 HA -0.07 0.01 0.31 -0.75 4.63 4.12 1zweA2 HIS 11 HB2 -0.10 -0.00 -0.38 -0.04 3.26 2.74 1zweA2 HIS 11 HB3 -0.14 -0.06 0.32 -0.04 3.20 3.27 1zweA2 HIS 11 HD2 -0.04 0.01 -0.02 -0.04 6.97 6.87 1zweA2 HIS 11 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 1zweA2 LEU 12 H 0.06 0.02 0.07 -0.55 8.37 7.97 1zweA2 LEU 12 HA -0.09 -0.15 0.33 -0.75 4.35 3.68 1zweA2 LEU 12 HB2 -0.70 0.50 -0.05 -0.04 1.64 1.34 1zweA2 LEU 12 HB3 -0.18 -0.14 -0.18 -0.04 1.64 1.10 1zweA2 LEU 12 HG -0.27 -0.14 -0.09 -0.04 1.64 1.11 1zweA2 LEU 12 HD13 -0.36 0.04 -0.34 -0.04 0.93 0.23 1zweA2 LEU 12 HD23 -1.28 0.04 -0.07 -0.04 0.89 -0.46 1zweA2 ASN 13 H 0.02 -0.02 0.06 -0.55 8.53 8.05 1zweA2 ASN 13 HA 0.08 0.21 0.53 -0.75 4.76 4.83 1zweA2 ASN 13 HB2 0.04 0.09 0.10 -0.04 2.88 3.07 1zweA2 ASN 13 HB3 0.04 -0.21 0.22 -0.04 2.79 2.79 1zweA2 ASN 13 HD21 0.04 -0.31 0.09 -0.04 7.03 6.82 1zweA2 ASN 13 HD22 0.04 0.10 -0.01 -0.04 7.74 7.83 1zweA2 SER 14 H 0.09 -0.19 -0.03 -0.55 8.46 7.78 1zweA2 SER 14 HA 0.25 0.17 0.21 -0.75 4.49 4.37 1zweA2 SER 14 HB2 0.12 0.39 0.17 -0.04 3.95 4.58 1zweA2 SER 14 HB3 0.08 -0.15 -0.04 -0.04 3.93 3.77 1zweA2 MET 15 H 0.06 0.22 0.09 -0.55 8.47 8.30 1zweA2 MET 15 HA 0.06 0.11 0.47 -0.75 4.52 4.39 1zweA2 MET 15 HB2 0.03 -0.02 0.15 -0.04 2.15 2.28 1zweA2 MET 15 HB3 0.03 0.07 0.03 -0.04 2.03 2.11 1zweA2 MET 15 HG2 0.03 0.02 0.07 -0.04 2.63 2.71 1zweA2 MET 15 HG3 0.03 0.01 0.04 -0.04 2.56 2.60 1zweA2 MET 15 HE3 0.02 0.01 0.02 -0.04 2.10 2.10 1zweA2 GLU 16 H 0.05 -0.09 -0.17 -0.55 8.60 7.84 1zweA2 GLU 16 HA 0.02 0.13 0.37 -0.75 4.29 4.06 1zweA2 GLU 16 HB2 0.02 -0.27 0.09 -0.04 2.09 1.88 1zweA2 GLU 16 HB3 -0.01 0.12 -0.03 -0.04 1.99 2.03 1zweA2 GLU 16 HG2 -0.01 0.11 0.07 -0.04 2.34 2.47 1zweA2 GLU 16 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 1zweA2 ARG 17 H 0.11 0.03 -0.53 -0.55 8.46 7.52 1zweA2 ARG 17 HA 0.11 0.19 0.78 -0.75 4.34 4.66 1zweA2 ARG 17 HB2 0.09 -0.01 -0.01 -0.04 1.90 1.93 1zweA2 ARG 17 HB3 0.29 -0.05 0.17 -0.04 1.80 2.16 1zweA2 ARG 17 HG2 -0.16 0.05 -0.05 -0.04 1.67 1.47 1zweA2 ARG 17 HG3 0.01 0.10 -0.01 -0.04 1.67 1.73 1zweA2 ARG 17 HD2 -0.02 0.11 -0.70 -0.04 3.22 2.56 1zweA2 ARG 17 HD3 -0.06 -0.16 -0.20 -0.04 3.22 2.77 1zweA2 VAL 18 H 0.10 0.40 -0.14 -0.55 8.24 8.05 1zweA2 VAL 18 HA 0.11 0.11 0.47 -0.75 4.13 4.07 1zweA2 VAL 18 HB 0.06 -0.04 0.08 -0.04 2.12 2.18 1zweA2 VAL 18 HG13 0.05 0.06 0.09 -0.04 0.97 1.13 1zweA2 VAL 18 HG23 0.02 0.00 -0.04 -0.04 0.95 0.89 1zweA2 GLU 19 H 0.10 0.13 -0.17 -0.55 8.60 8.11 1zweA2 GLU 19 HA 0.04 0.10 0.39 -0.75 4.29 4.07 1zweA2 GLU 19 HB2 0.08 -0.02 0.09 -0.04 2.09 2.20 1zweA2 GLU 19 HB3 0.07 0.06 -0.02 -0.04 1.99 2.06 1zweA2 GLU 19 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1zweA2 GLU 19 HG3 0.03 0.03 0.04 -0.04 2.34 2.41 1zweA2 TRP 20 H 0.26 0.05 -0.46 -0.55 7.97 7.28 1zweA2 TRP 20 HA 0.01 0.04 0.38 -0.75 4.62 4.30 1zweA2 TRP 20 HB2 0.01 -0.05 0.07 -0.04 3.23 3.21 1zweA2 TRP 20 HB3 0.01 0.31 0.17 -0.04 3.23 3.68 1zweA2 TRP 20 HD1 0.01 -0.02 -0.03 -0.04 7.22 7.14 1zweA2 TRP 20 HE1 0.02 0.04 -0.02 -0.04 10.20 10.20 1zweA2 TRP 20 HE3 0.02 0.05 -0.06 -0.04 7.59 7.56 1zweA2 TRP 20 HZ2 0.02 -0.04 -0.07 -0.04 7.44 7.31 1zweA2 TRP 20 HZ3 0.02 0.02 -0.10 -0.04 7.13 7.03 1zweA2 TRP 20 HH2 0.02 0.02 -0.02 -0.04 7.19 7.17 1zweA2 LEU 21 H 0.12 0.39 -0.21 -0.55 8.37 8.12 1zweA2 LEU 21 HA -0.91 0.03 0.39 -0.75 4.35 3.11 1zweA2 LEU 21 HB2 -0.03 0.08 0.20 -0.04 1.64 1.84 1zweA2 LEU 21 HB3 -0.16 -0.01 -0.00 -0.04 1.64 1.43 1zweA2 LEU 21 HG -0.04 -0.02 0.02 -0.04 1.64 1.56 1zweA2 LEU 21 HD13 -0.96 0.01 -0.02 -0.04 0.93 -0.08 1zweA2 LEU 21 HD23 0.47 0.04 -0.03 -0.04 0.89 1.33 1zweA2 ARG 22 H -0.09 0.37 -0.40 -0.55 8.46 7.79 1zweA2 ARG 22 HA -0.09 0.03 0.38 -0.75 4.34 3.91 1zweA2 ARG 22 HB2 -0.03 0.07 0.18 -0.04 1.90 2.07 1zweA2 ARG 22 HB3 -0.03 0.02 0.03 -0.04 1.80 1.78 1zweA2 ARG 22 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.60 1zweA2 ARG 22 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1zweA2 ARG 22 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.15 1zweA2 ARG 22 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.16 1zweA2 LYS 23 H -0.12 0.30 -0.17 -0.55 8.42 7.87 1zweA2 LYS 23 HA -0.06 0.08 0.55 -0.75 4.32 4.13 1zweA2 LYS 23 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1zweA2 LYS 23 HB3 -0.04 0.07 0.08 -0.04 1.79 1.85 1zweA2 LYS 23 HG2 -0.01 -0.00 -0.08 -0.04 1.46 1.33 1zweA2 LYS 23 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 1zweA2 LYS 23 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1zweA2 LYS 23 HD3 0.06 -0.00 -0.04 -0.04 1.68 1.66 1zweA2 LYS 23 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1zweA2 LYS 23 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 1zweA2 LYS 24 H -0.48 0.66 0.02 -0.55 8.42 8.06 1zweA2 LYS 24 HA -0.22 0.01 0.41 -0.75 4.32 3.76 1zweA2 LYS 24 HB2 -1.64 0.02 0.03 -0.04 1.87 0.25 1zweA2 LYS 24 HB3 -1.11 0.01 0.06 -0.04 1.79 0.70 1zweA2 LYS 24 HG2 -0.56 0.02 -0.05 -0.04 1.46 0.83 1zweA2 LYS 24 HG3 -0.25 0.03 -0.05 -0.04 1.46 1.16 1zweA2 LYS 24 HD2 0.31 -0.02 -0.01 -0.04 1.69 1.92 1zweA2 LYS 24 HD3 0.37 0.01 -0.04 -0.04 1.68 1.98 1zweA2 LYS 24 HE2 -0.03 -0.04 0.10 -0.04 2.99 2.97 1zweA2 LYS 24 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1zweA2 LEU 25 H -0.28 0.58 -0.22 -0.55 8.37 7.91 1zweA2 LEU 25 HA -0.09 0.09 0.29 -0.75 4.35 3.89 1zweA2 LEU 25 HB2 -0.14 0.08 0.12 -0.04 1.64 1.66 1zweA2 LEU 25 HB3 -0.09 0.03 0.05 -0.04 1.64 1.59 1zweA2 LEU 25 HG -0.01 -0.03 -0.00 -0.04 1.64 1.55 1zweA2 LEU 25 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.86 1zweA2 LEU 25 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 1zweA2 GLN 26 H -0.08 0.26 -0.31 -0.55 8.47 7.79 1zweA2 GLN 26 HA 0.02 0.02 0.40 -0.75 4.36 4.04 1zweA2 GLN 26 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 1zweA2 GLN 26 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1zweA2 GLN 26 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 1zweA2 GLN 26 HG3 -0.05 0.10 0.09 -0.04 2.39 2.50 1zweA2 GLN 26 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1zweA2 GLN 26 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.59 1zweA2 ASP 27 H -0.05 0.34 -0.41 -0.55 8.40 7.73 1zweA2 ASP 27 HA 0.00 -0.01 0.47 -0.75 4.63 4.34 1zweA2 ASP 27 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 1zweA2 ASP 27 HB3 -0.04 0.04 0.19 -0.04 2.70 2.85 1zweA2 VAL 28 H -0.05 0.67 -0.06 -0.55 8.24 8.26 1zweA2 VAL 28 HA -0.12 0.05 0.72 -0.75 4.13 4.03 1zweA2 VAL 28 HB -0.06 -0.07 0.03 -0.04 2.12 1.98 1zweA2 VAL 28 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1zweA2 VAL 28 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1zweA2 HIS 29 H -0.22 0.15 0.01 -0.55 8.41 7.81 1zweA2 HIS 29 HA -0.06 0.06 0.59 -0.75 4.63 4.48 1zweA2 HIS 29 HB2 -0.05 -0.05 0.10 -0.04 3.26 3.22 1zweA2 HIS 29 HB3 -0.05 0.20 0.14 -0.04 3.20 3.45 1zweA2 HIS 29 HD2 -0.01 0.20 -0.15 -0.04 6.97 6.96 1zweA2 HIS 29 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1zweA2 ASN 30 H -0.59 -0.02 -0.13 -0.55 8.53 7.25 1zweA2 ASN 30 HA -0.10 -0.03 0.27 -0.75 4.76 4.15 1zweA2 ASN 30 HB2 -0.03 0.09 -0.48 -0.04 2.88 2.42 1zweA2 ASN 30 HB3 0.01 0.06 -0.05 -0.04 2.79 2.77 1zweA2 ASN 30 HD21 -0.03 0.04 -0.08 -0.04 7.03 6.93 1zweA2 ASN 30 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1zweA2 PHE 31 H 0.15 0.12 0.06 -0.55 8.34 8.12 1zweA2 PHE 31 HA 0.06 0.10 0.55 -0.75 4.62 4.57 1zweA2 PHE 31 HB2 0.01 -0.00 0.11 -0.04 3.15 3.23 1zweA2 PHE 31 HB3 0.01 0.01 0.23 -0.04 3.06 3.26 1zweA2 PHE 31 HD2 0.02 -0.01 0.01 -0.04 7.28 7.27 1zweA2 PHE 31 HE2 0.01 0.08 0.03 -0.04 7.38 7.46 1zweA2 PHE 31 HZ 0.01 0.01 0.02 -0.04 7.32 7.32 1zweA2 VAL 32 H -0.15 0.40 0.05 -0.55 8.24 7.99 1zweA2 VAL 32 HA -0.06 0.15 0.73 -0.75 4.13 4.20 1zweA2 VAL 32 HB -0.07 0.01 0.18 -0.04 2.12 2.20 1zweA2 VAL 32 HG13 -0.03 -0.02 0.04 -0.04 0.97 0.92 1zweA2 VAL 32 HG23 -0.00 0.08 -0.13 -0.04 0.95 0.86 1zweA2 ALA 33 H -0.54 0.30 -0.44 -0.55 8.40 7.17 1zweA2 ALA 33 HA -0.20 0.14 0.85 -0.75 4.34 4.38 1zweA2 ALA 33 HB3 -0.62 0.01 0.00 -0.04 1.41 0.76 1zweA2 LEU 34 H -0.06 0.15 -0.07 -0.55 8.37 7.85 1zweA2 LEU 34 HA 0.04 0.15 0.36 -0.75 4.35 4.14 1zweA2 LEU 34 HB2 0.03 0.00 0.03 -0.04 1.64 1.66 1zweA2 LEU 34 HB3 0.07 0.13 -0.09 -0.04 1.64 1.71 1zweA2 LEU 34 HG -0.01 -0.02 -0.11 -0.04 1.64 1.46 1zweA2 LEU 34 HD13 0.02 0.01 -0.03 -0.04 0.93 0.88 1zweA2 LEU 34 HD23 0.03 -0.01 -0.25 -0.04 0.89 0.61