============================================================================= 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. TRP 14 1.040 24.230 -0.815 0.774 -99.200 -91.000 TRP6 14 1.020 26.364 -0.600 1.827 -99.200 -91.000 HIS 42 0.900 22.336 10.860 6.024 -99.200 -91.000 HIS 44 0.900 31.674 14.516 1.698 -99.200 -91.000 TYR 49 0.840 20.371 8.994 -4.225 -99.200 -91.000 PHE 56 1.000 25.940 8.799 -13.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ijhA1 GLY 1 HA2 -0.03 -0.10 0.26 -0.51 4.01 3.63 2ijhA1 GLY 1 HA3 -0.01 0.07 0.14 -0.51 4.01 3.70 2ijhA1 THR 2 H -0.08 0.06 0.11 -0.55 8.28 7.82 2ijhA1 THR 2 HA -0.04 0.16 0.27 -0.75 4.39 4.02 2ijhA1 LYS 3 H -0.04 0.17 0.19 -0.55 8.42 8.19 2ijhA1 LYS 3 HA -0.03 0.17 0.44 -0.75 4.32 4.14 2ijhA1 LYS 3 HB2 -0.03 0.08 0.16 -0.04 1.87 2.05 2ijhA1 LYS 3 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.83 2ijhA1 LYS 3 HG2 -0.03 -0.03 -0.23 -0.04 1.46 1.13 2ijhA1 LYS 3 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 2ijhA1 LYS 3 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 2ijhA1 LYS 3 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2ijhA1 LYS 3 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.89 2ijhA1 LYS 3 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2ijhA1 GLN 4 H -0.07 0.10 -0.06 -0.55 8.47 7.89 2ijhA1 GLN 4 HA -0.06 0.09 0.45 -0.75 4.36 4.09 2ijhA1 GLN 4 HB2 -0.09 -0.01 0.05 -0.04 2.15 2.06 2ijhA1 GLN 4 HB3 -0.07 0.06 0.02 -0.04 2.02 1.99 2ijhA1 GLN 4 HG2 -0.04 0.07 0.03 -0.04 2.40 2.41 2ijhA1 GLN 4 HG3 -0.04 0.04 0.03 -0.04 2.39 2.38 2ijhA1 GLN 4 HE21 -0.03 0.02 0.04 -0.04 6.97 6.96 2ijhA1 GLN 4 HE22 -0.03 0.06 0.02 -0.04 7.69 7.69 2ijhA1 GLU 5 H -0.18 0.05 -0.30 -0.55 8.60 7.62 2ijhA1 GLU 5 HA -0.57 0.04 0.43 -0.75 4.29 3.44 2ijhA1 GLU 5 HB2 -0.24 0.12 0.00 -0.04 2.09 1.93 2ijhA1 GLU 5 HB3 -0.60 0.10 -0.02 -0.04 1.99 1.43 2ijhA1 GLU 5 HG2 -0.92 0.04 0.03 -0.04 2.34 1.44 2ijhA1 GLU 5 HG3 -0.32 -0.14 0.04 -0.04 2.34 1.88 2ijhA1 LYS 6 H -0.09 0.52 -0.24 -0.55 8.42 8.06 2ijhA1 LYS 6 HA 0.02 0.07 0.38 -0.75 4.32 4.03 2ijhA1 LYS 6 HB2 -0.02 0.05 0.17 -0.04 1.87 2.02 2ijhA1 LYS 6 HB3 0.01 -0.06 -0.00 -0.04 1.79 1.69 2ijhA1 LYS 6 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.30 2ijhA1 LYS 6 HG3 -0.01 0.11 -0.07 -0.04 1.46 1.45 2ijhA1 LYS 6 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2ijhA1 LYS 6 HD3 0.03 -0.08 -0.00 -0.04 1.68 1.59 2ijhA1 LYS 6 HE2 0.05 0.01 -0.06 -0.04 2.99 2.96 2ijhA1 LYS 6 HE3 0.02 0.10 -0.03 -0.04 2.99 3.04 2ijhA1 THR 7 H -0.04 0.63 -0.03 -0.55 8.28 8.30 2ijhA1 THR 7 HA 0.00 0.00 0.39 -0.75 4.39 4.03 2ijhA1 THR 7 HB -0.03 0.09 0.16 -0.04 4.32 4.49 2ijhA1 THR 7 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 2ijhA1 ALA 8 H -0.03 0.54 -0.22 -0.55 8.40 8.14 2ijhA1 ALA 8 HA 0.06 0.01 0.46 -0.75 4.34 4.12 2ijhA1 ALA 8 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 2ijhA1 LEU 9 H 0.12 0.71 -0.02 -0.55 8.37 8.64 2ijhA1 LEU 9 HA 0.25 -0.01 0.42 -0.75 4.35 4.26 2ijhA1 LEU 9 HB2 0.28 0.08 0.09 -0.04 1.64 2.06 2ijhA1 LEU 9 HB3 0.15 0.09 0.14 -0.04 1.64 1.98 2ijhA1 LEU 9 HG 0.30 -0.09 -0.14 -0.04 1.64 1.68 2ijhA1 LEU 9 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 2ijhA1 LEU 9 HD23 0.13 0.03 -0.06 -0.04 0.89 0.95 2ijhA1 ASN 10 H 0.10 0.61 -0.21 -0.55 8.53 8.49 2ijhA1 ASN 10 HA 0.13 0.01 0.39 -0.75 4.76 4.54 2ijhA1 ASN 10 HB2 0.06 0.10 0.13 -0.04 2.88 3.12 2ijhA1 ASN 10 HB3 0.07 -0.07 0.01 -0.04 2.79 2.76 2ijhA1 ASN 10 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 2ijhA1 ASN 10 HD22 0.03 -0.04 -0.05 -0.04 7.74 7.64 2ijhA1 MET 11 H 0.09 0.50 -0.21 -0.55 8.47 8.31 2ijhA1 MET 11 HA 0.13 0.00 0.64 -0.75 4.52 4.53 2ijhA1 MET 11 HB2 0.02 0.11 0.17 -0.04 2.15 2.40 2ijhA1 MET 11 HB3 0.08 0.09 0.16 -0.04 2.03 2.32 2ijhA1 MET 11 HG2 0.09 -0.04 -0.11 -0.04 2.63 2.54 2ijhA1 MET 11 HG3 -0.02 -0.05 0.07 -0.04 2.56 2.53 2ijhA1 MET 11 HE3 -0.08 0.00 -0.01 -0.04 2.10 1.97 2ijhA1 ALA 12 H 0.16 0.69 -0.03 -0.55 8.40 8.67 2ijhA1 ALA 12 HA 0.14 -0.01 0.60 -0.75 4.34 4.31 2ijhA1 ALA 12 HB3 0.22 0.02 0.08 -0.04 1.41 1.69 2ijhA1 ARG 13 H 0.15 0.61 -0.13 -0.55 8.46 8.55 2ijhA1 ARG 13 HA -0.51 -0.00 0.45 -0.75 4.34 3.53 2ijhA1 TRP 14 H 0.23 0.64 -0.12 -0.55 7.97 8.18 2ijhA1 TRP 14 HA -0.04 -0.01 0.47 -0.75 4.62 4.29 2ijhA1 TRP 14 HB2 -0.01 0.07 0.17 -0.04 3.23 3.43 2ijhA1 TRP 14 HB3 -0.00 0.11 0.21 -0.04 3.23 3.51 2ijhA1 TRP 14 HD1 -0.01 0.01 0.03 -0.04 7.22 7.21 2ijhA1 TRP 14 HE1 -0.01 0.00 0.00 -0.04 10.20 10.16 2ijhA1 TRP 14 HE3 -0.00 0.10 -0.24 -0.04 7.59 7.41 2ijhA1 TRP 14 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 2ijhA1 TRP 14 HZ3 -0.00 0.00 -0.03 -0.04 7.13 7.06 2ijhA1 TRP 14 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.14 2ijhA1 ILE 15 H 0.28 0.59 -0.14 -0.55 8.25 8.43 2ijhA1 ILE 15 HA 0.03 -0.02 0.36 -0.75 4.18 3.80 2ijhA1 ILE 15 HB 0.12 0.13 0.18 -0.04 1.89 2.29 2ijhA1 ILE 15 HG12 0.43 -0.07 0.03 -0.04 1.49 1.85 2ijhA1 ILE 15 HG13 0.41 0.19 0.10 -0.04 1.21 1.88 2ijhA1 ILE 15 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.83 2ijhA1 ILE 15 HD13 0.13 -0.02 -0.02 -0.04 0.88 0.93 2ijhA1 ARG 16 H -0.03 0.59 -0.15 -0.55 8.46 8.31 2ijhA1 ARG 16 HA -0.05 -0.02 0.49 -0.75 4.34 4.01 2ijhA1 ARG 16 HB2 -0.08 0.09 0.02 -0.04 1.90 1.89 2ijhA1 ARG 16 HB3 -0.17 0.16 0.14 -0.04 1.80 1.90 2ijhA1 ARG 16 HG2 0.03 -0.04 -0.16 -0.04 1.67 1.46 2ijhA1 ARG 16 HG3 -0.25 -0.01 0.01 -0.04 1.67 1.39 2ijhA1 ARG 16 HD2 -0.07 -0.03 0.02 -0.04 3.22 3.10 2ijhA1 ARG 16 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 2ijhA1 SER 17 H -0.19 0.62 -0.11 -0.55 8.46 8.23 2ijhA1 SER 17 HA -0.13 -0.00 0.52 -0.75 4.49 4.13 2ijhA1 GLN 18 H -0.67 0.80 0.03 -0.55 8.47 8.08 2ijhA1 GLN 18 HA -0.47 -0.01 0.50 -0.75 4.36 3.63 2ijhA1 GLN 18 HB2 -1.84 0.15 0.15 -0.04 2.15 0.57 2ijhA1 GLN 18 HB3 -0.60 0.05 0.06 -0.04 2.02 1.50 2ijhA1 GLN 18 HG2 -0.63 0.00 0.01 -0.04 2.40 1.74 2ijhA1 GLN 18 HG3 -0.30 -0.06 0.01 -0.04 2.39 2.01 2ijhA1 GLN 18 HE21 -0.22 -0.01 -0.00 -0.04 6.97 6.70 2ijhA1 GLN 18 HE22 -1.58 0.06 0.02 -0.04 7.69 6.15 2ijhA1 THR 19 H -0.17 0.64 -0.18 -0.55 8.28 8.02 2ijhA1 THR 19 HA -0.07 0.00 0.51 -0.75 4.39 4.08 2ijhA1 THR 19 HB 0.04 -0.07 0.06 -0.04 4.32 4.32 2ijhA1 THR 19 HG23 -0.02 0.08 0.01 -0.04 1.22 1.25 2ijhA1 LEU 20 H -0.05 0.49 -0.18 -0.55 8.37 8.08 2ijhA1 LEU 20 HA -0.28 0.01 0.55 -0.75 4.35 3.88 2ijhA1 LEU 20 HB2 -0.20 0.08 0.16 -0.04 1.64 1.64 2ijhA1 LEU 20 HB3 -0.14 0.12 0.17 -0.04 1.64 1.75 2ijhA1 LEU 20 HG -0.17 -0.04 -0.05 -0.04 1.64 1.34 2ijhA1 LEU 20 HD13 -0.48 -0.01 0.05 -0.04 0.93 0.44 2ijhA1 LEU 20 HD23 -0.10 0.00 0.00 -0.04 0.89 0.75 2ijhA1 THR 21 H -0.16 0.57 -0.05 -0.55 8.28 8.09 2ijhA1 THR 21 HA -0.10 0.02 0.52 -0.75 4.39 4.08 2ijhA1 THR 21 HB -0.16 0.09 0.21 -0.04 4.32 4.41 2ijhA1 THR 21 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.01 2ijhA1 LEU 22 H -0.11 0.70 -0.07 -0.55 8.37 8.34 2ijhA1 LEU 22 HA -0.05 -0.00 0.45 -0.75 4.35 4.00 2ijhA1 LEU 22 HB2 -0.06 0.04 0.11 -0.04 1.64 1.69 2ijhA1 LEU 22 HB3 -0.05 0.09 0.16 -0.04 1.64 1.80 2ijhA1 LEU 22 HG -0.02 -0.03 -0.16 -0.04 1.64 1.39 2ijhA1 LEU 22 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 2ijhA1 LEU 22 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2ijhA1 LEU 23 H -0.07 0.66 -0.17 -0.55 8.37 8.24 2ijhA1 LEU 23 HA -0.04 -0.05 0.46 -0.75 4.35 3.97 2ijhA1 LEU 23 HB2 -0.06 0.04 0.05 -0.04 1.64 1.64 2ijhA1 LEU 23 HB3 -0.12 0.14 0.19 -0.04 1.64 1.81 2ijhA1 LEU 23 HG -0.06 -0.02 -0.23 -0.04 1.64 1.29 2ijhA1 LEU 23 HD13 -0.02 -0.04 0.02 -0.04 0.93 0.85 2ijhA1 LEU 23 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.73 2ijhA1 GLU 24 H -0.08 0.57 -0.16 -0.55 8.60 8.39 2ijhA1 GLU 24 HA -0.05 -0.01 0.48 -0.75 4.29 3.96 2ijhA1 LYS 25 H -0.04 0.59 -0.05 -0.55 8.42 8.36 2ijhA1 LYS 25 HA -0.02 0.02 0.50 -0.75 4.32 4.07 2ijhA1 LYS 25 HB2 -0.03 0.09 0.16 -0.04 1.87 2.06 2ijhA1 LYS 25 HB3 -0.02 -0.05 0.00 -0.04 1.79 1.68 2ijhA1 LYS 25 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 2ijhA1 LYS 25 HG3 -0.03 0.17 0.06 -0.04 1.46 1.61 2ijhA1 LYS 25 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2ijhA1 LYS 25 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2ijhA1 LYS 25 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 2ijhA1 LYS 25 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2ijhA1 LEU 26 H -0.03 0.66 -0.13 -0.55 8.37 8.32 2ijhA1 LEU 26 HA -0.01 0.01 0.45 -0.75 4.35 4.05 2ijhA1 LEU 26 HB2 -0.02 0.12 0.14 -0.04 1.64 1.84 2ijhA1 LEU 26 HB3 -0.01 -0.09 0.01 -0.04 1.64 1.50 2ijhA1 LEU 26 HG -0.02 0.13 0.03 -0.04 1.64 1.74 2ijhA1 LEU 26 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.63 2ijhA1 LEU 26 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 2ijhA1 ASN 27 H -0.03 0.71 -0.06 -0.55 8.53 8.61 2ijhA1 ASN 27 HA -0.02 -0.04 0.56 -0.75 4.76 4.51 2ijhA1 ASN 27 HB2 -0.03 0.13 0.18 -0.04 2.88 3.12 2ijhA1 ASN 27 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.71 2ijhA1 ASN 27 HD21 -0.03 -0.05 -0.06 -0.04 7.03 6.84 2ijhA1 ASN 27 HD22 -0.04 -0.00 -0.07 -0.04 7.74 7.58 2ijhA1 GLU 28 H -0.02 0.58 -0.11 -0.55 8.60 8.50 2ijhA1 GLU 28 HA -0.01 0.01 0.43 -0.75 4.29 3.97 2ijhA1 LEU 29 H -0.01 0.34 -0.38 -0.55 8.37 7.77 2ijhA1 LEU 29 HA -0.01 0.08 0.56 -0.75 4.35 4.23 2ijhA1 LEU 29 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 2ijhA1 LEU 29 HB3 -0.01 -0.09 0.08 -0.04 1.64 1.58 2ijhA1 LEU 29 HG -0.01 0.10 0.02 -0.04 1.64 1.71 2ijhA1 LEU 29 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 2ijhA1 LEU 29 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 2ijhA1 ASP 30 H -0.01 0.38 -0.53 -0.55 8.40 7.70 2ijhA1 ASP 30 HA -0.01 0.04 0.29 -0.75 4.63 4.19 2ijhA1 ALA 31 H -0.01 0.52 -0.21 -0.55 8.40 8.16 2ijhA1 ALA 31 HA -0.00 0.12 0.59 -0.75 4.34 4.29 2ijhA1 ALA 31 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 2ijhA1 ASP 32 H -0.00 0.41 0.14 -0.55 8.40 8.40 2ijhA1 ASP 32 HA -0.00 0.08 0.12 -0.75 4.63 4.07 2ijhA1 ASP 32 HB2 -0.00 -0.03 0.17 -0.04 2.71 2.81 2ijhA1 ASP 32 HB3 -0.00 0.02 -0.06 -0.04 2.70 2.61 2ijhA1 GLU 33 H -0.00 0.14 -0.03 -0.55 8.60 8.17 2ijhA1 GLU 33 HA 0.00 0.10 0.38 -0.75 4.29 4.02 2ijhA1 GLU 33 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 2ijhA1 GLU 33 HB3 0.00 -0.00 0.06 -0.04 1.99 2.00 2ijhA1 GLU 33 HG2 0.00 0.01 -0.08 -0.04 2.34 2.24 2ijhA1 GLU 33 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2ijhA1 GLN 34 H 0.00 0.10 -0.25 -0.55 8.47 7.78 2ijhA1 GLN 34 HA 0.00 0.06 0.40 -0.75 4.36 4.07 2ijhA1 GLN 34 HB2 -0.00 0.10 0.10 -0.04 2.15 2.31 2ijhA1 GLN 34 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 2ijhA1 GLN 34 HG2 0.00 0.06 0.01 -0.04 2.40 2.43 2ijhA1 GLN 34 HG3 0.00 0.01 -0.00 -0.04 2.39 2.36 2ijhA1 GLN 34 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2ijhA1 GLN 34 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 2ijhA1 ALA 35 H -0.00 0.58 -0.12 -0.55 8.40 8.31 2ijhA1 ALA 35 HA -0.01 0.01 0.34 -0.75 4.34 3.92 2ijhA1 ALA 35 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 2ijhA1 ASP 36 H 0.00 0.58 -0.19 -0.55 8.40 8.25 2ijhA1 ASP 36 HA 0.00 0.01 0.36 -0.75 4.63 4.25 2ijhA1 ASP 36 HB2 0.00 0.12 0.19 -0.04 2.71 2.98 2ijhA1 ASP 36 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 2ijhA1 ILE 37 H 0.01 0.45 -0.09 -0.55 8.25 8.07 2ijhA1 ILE 37 HA 0.02 0.02 0.53 -0.75 4.18 3.99 2ijhA1 ILE 37 HB 0.01 0.11 0.18 -0.04 1.89 2.15 2ijhA1 ILE 37 HG12 0.01 -0.04 0.05 -0.04 1.49 1.48 2ijhA1 ILE 37 HG13 0.01 0.15 0.12 -0.04 1.21 1.44 2ijhA1 ILE 37 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 2ijhA1 ILE 37 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.81 2ijhA1 CYS 38 H 0.01 0.62 -0.11 -0.55 8.50 8.48 2ijhA1 CYS 38 HA 0.03 -0.03 0.42 -0.75 4.58 4.24 2ijhA1 CYS 38 HB2 0.00 0.08 0.09 -0.04 2.97 3.10 2ijhA1 CYS 38 HB3 -0.00 0.07 0.11 -0.04 2.97 3.11 2ijhA1 GLU 39 H 0.02 0.61 -0.13 -0.55 8.60 8.55 2ijhA1 GLU 39 HA 0.04 0.01 0.46 -0.75 4.29 4.05 2ijhA1 SER 40 H 0.03 0.46 -0.12 -0.55 8.46 8.28 2ijhA1 SER 40 HA 0.03 -0.00 0.47 -0.75 4.49 4.23 2ijhA1 SER 40 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 2ijhA1 SER 40 HB3 0.03 0.18 0.27 -0.04 3.93 4.37 2ijhA1 LEU 41 H 0.06 0.67 -0.03 -0.55 8.37 8.52 2ijhA1 LEU 41 HA 0.10 -0.03 0.33 -0.75 4.35 4.00 2ijhA1 LEU 41 HB2 0.04 0.04 0.08 -0.04 1.64 1.77 2ijhA1 LEU 41 HB3 0.05 0.10 0.14 -0.04 1.64 1.89 2ijhA1 LEU 41 HG 0.02 -0.03 -0.15 -0.04 1.64 1.43 2ijhA1 LEU 41 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 2ijhA1 LEU 41 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 2ijhA1 HIS 42 H 0.13 0.76 -0.05 -0.55 8.41 8.71 2ijhA1 HIS 42 HA -0.01 -0.01 0.56 -0.75 4.63 4.42 2ijhA1 HIS 42 HB2 -0.03 0.03 0.02 -0.04 3.26 3.25 2ijhA1 HIS 42 HB3 -0.01 0.17 0.18 -0.04 3.20 3.49 2ijhA1 HIS 42 HD2 -0.06 0.14 0.11 -0.04 6.97 7.11 2ijhA1 HIS 42 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2ijhA1 ASP 43 H 0.07 0.56 -0.14 -0.55 8.40 8.34 2ijhA1 ASP 43 HA -0.14 0.02 0.52 -0.75 4.63 4.27 2ijhA1 ASP 43 HB2 0.02 0.12 0.17 -0.04 2.71 2.99 2ijhA1 ASP 43 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.63 2ijhA1 HIS 44 H 0.11 0.54 -0.11 -0.55 8.41 8.41 2ijhA1 HIS 44 HA -0.02 -0.00 0.54 -0.75 4.63 4.40 2ijhA1 HIS 44 HB2 -0.01 0.11 0.14 -0.04 3.26 3.47 2ijhA1 HIS 44 HB3 -0.01 0.11 0.16 -0.04 3.20 3.42 2ijhA1 HIS 44 HD2 -0.01 -0.08 0.12 -0.04 6.97 6.96 2ijhA1 HIS 44 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.70 2ijhA1 ALA 45 H -0.01 0.64 -0.06 -0.55 8.40 8.43 2ijhA1 ALA 45 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 2ijhA1 ALA 45 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 2ijhA1 ASP 46 H -0.16 0.56 -0.14 -0.55 8.40 8.11 2ijhA1 ASP 46 HA 0.02 -0.02 0.56 -0.75 4.63 4.45 2ijhA1 ASP 46 HB2 -0.29 0.04 0.15 -0.04 2.71 2.56 2ijhA1 ASP 46 HB3 -0.11 0.20 0.21 -0.04 2.70 2.95 2ijhA1 GLU 47 H 0.02 0.54 -0.16 -0.55 8.60 8.45 2ijhA1 GLU 47 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 2ijhA1 GLU 47 HB2 0.02 0.03 0.16 -0.04 2.09 2.27 2ijhA1 GLU 47 HB3 0.12 0.15 0.25 -0.04 1.99 2.46 2ijhA1 GLU 47 HG2 0.03 -0.02 -0.24 -0.04 2.34 2.08 2ijhA1 GLU 47 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 2ijhA1 LEU 48 H 0.06 0.60 -0.05 -0.55 8.37 8.43 2ijhA1 LEU 48 HA 0.01 -0.00 0.47 -0.75 4.35 4.08 2ijhA1 LEU 48 HB2 -0.00 0.01 0.12 -0.04 1.64 1.73 2ijhA1 LEU 48 HB3 0.03 0.10 0.17 -0.04 1.64 1.90 2ijhA1 LEU 48 HG 0.05 -0.01 -0.18 -0.04 1.64 1.45 2ijhA1 LEU 48 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 2ijhA1 LEU 48 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2ijhA1 TYR 49 H 0.14 0.66 -0.09 -0.55 8.29 8.45 2ijhA1 TYR 49 HA 0.01 -0.03 0.41 -0.75 4.56 4.19 2ijhA1 TYR 49 HB2 0.01 0.06 -0.02 -0.04 3.06 3.06 2ijhA1 TYR 49 HB3 -0.02 0.11 0.21 -0.04 2.98 3.24 2ijhA1 TYR 49 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 2ijhA1 TYR 49 HE2 0.03 0.01 -0.02 -0.04 6.85 6.84 2ijhA1 ARG 50 H -0.00 0.64 -0.14 -0.55 8.46 8.41 2ijhA1 ARG 50 HA -0.30 -0.01 0.33 -0.75 4.34 3.61 2ijhA1 ARG 50 HB2 -0.04 0.11 0.18 -0.04 1.90 2.12 2ijhA1 ARG 50 HB3 -0.07 -0.05 0.03 -0.04 1.80 1.67 2ijhA1 ARG 50 HG2 -0.04 -0.06 0.02 -0.04 1.67 1.56 2ijhA1 ARG 50 HG3 0.07 0.11 0.08 -0.04 1.67 1.88 2ijhA1 ARG 50 HD2 0.01 0.01 -0.07 -0.04 3.22 3.12 2ijhA1 ARG 50 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2ijhA1 SER 51 H -0.08 0.72 -0.04 -0.55 8.46 8.52 2ijhA1 SER 51 HA -0.11 -0.00 0.49 -0.75 4.49 4.11 2ijhA1 SER 51 HB2 -0.05 0.04 0.12 -0.04 3.95 4.01 2ijhA1 SER 51 HB3 -0.08 0.10 0.16 -0.04 3.93 4.07 2ijhA1 CYS 52 H -0.16 0.62 -0.10 -0.55 8.50 8.31 2ijhA1 CYS 52 HA -0.64 -0.01 0.52 -0.75 4.58 3.69 2ijhA1 CYS 52 HB2 -0.07 0.17 0.22 -0.04 2.97 3.24 2ijhA1 CYS 52 HB3 -0.01 -0.07 0.02 -0.04 2.97 2.87 2ijhA1 LEU 53 H -0.32 0.68 -0.02 -0.55 8.37 8.17 2ijhA1 LEU 53 HA -0.13 0.02 0.40 -0.75 4.35 3.89 2ijhA1 LEU 53 HB2 -0.68 0.10 0.11 -0.04 1.64 1.13 2ijhA1 LEU 53 HB3 -0.31 0.06 0.16 -0.04 1.64 1.51 2ijhA1 LEU 53 HG -0.12 -0.03 -0.06 -0.04 1.64 1.39 2ijhA1 LEU 53 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.83 2ijhA1 LEU 53 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.60 2ijhA1 ALA 54 H -0.17 0.67 -0.09 -0.55 8.40 8.26 2ijhA1 ALA 54 HA -0.08 -0.00 0.43 -0.75 4.34 3.94 2ijhA1 ALA 54 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.36 2ijhA1 ARG 55 H -0.24 0.40 -0.21 -0.55 8.46 7.85 2ijhA1 ARG 55 HA -0.09 0.04 0.62 -0.75 4.34 4.15 2ijhA1 ARG 55 HB2 -0.24 -0.04 0.12 -0.04 1.90 1.69 2ijhA1 ARG 55 HB3 -0.67 0.05 0.22 -0.04 1.80 1.36 2ijhA1 ARG 55 HG2 -0.08 0.00 -0.28 -0.04 1.67 1.27 2ijhA1 ARG 55 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.58 2ijhA1 ARG 55 HD2 -0.14 -0.01 0.01 -0.04 3.22 3.04 2ijhA1 ARG 55 HD3 -0.25 -0.03 -0.01 -0.04 3.22 2.88 2ijhA1 PHE 56 H -0.23 0.76 0.09 -0.55 8.34 8.40 2ijhA1 PHE 56 HA -0.01 0.00 0.35 -0.75 4.62 4.21 2ijhA1 PHE 56 HB2 -0.02 0.12 0.05 -0.04 3.15 3.26 2ijhA1 PHE 56 HB3 -0.00 -0.10 0.02 -0.04 3.06 2.93 2ijhA1 PHE 56 HD2 -0.00 0.04 -0.07 -0.04 7.28 7.21 2ijhA1 PHE 56 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 2ijhA1 PHE 56 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.25 2ijhA1 GLY 57 H 0.03 0.38 -0.13 -0.55 8.43 8.17 2ijhA1 GLY 57 HA2 0.01 0.09 0.18 -0.51 4.01 3.78 2ijhA1 GLY 57 HA3 0.05 0.15 0.58 -0.51 4.01 4.27