============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 9 0.840 12.095 3.630 -4.276 -99.200 -91.000 TYR 11 0.840 5.794 -4.793 -6.616 -99.200 -91.000 TRP 37 1.040 1.590 -7.478 0.369 -99.200 -91.000 TRP6 37 1.020 3.142 -7.327 -1.450 -99.200 -91.000 TRP 38 1.040 -1.425 1.076 1.393 -99.200 -91.000 TRP6 38 1.020 -0.601 3.304 1.073 -99.200 -91.000 PHE 48 1.000 -3.977 -7.022 -2.422 -99.200 -91.000 TYR 53 0.840 9.099 -1.290 -2.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aeyA7 GLY 5 H -0.01 0.18 0.01 -0.55 8.43 8.06 1aeyA7 GLY 5 HA2 -0.01 -0.07 0.22 -0.51 4.01 3.64 1aeyA7 GLY 5 HA3 -0.01 -0.08 0.16 -0.51 4.01 3.57 1aeyA7 LYS 6 H -0.02 0.15 0.03 -0.55 8.42 8.03 1aeyA7 LYS 6 HA -0.04 0.13 0.70 -0.75 4.32 4.36 1aeyA7 LYS 6 HB2 -0.03 0.06 0.09 -0.04 1.87 1.94 1aeyA7 LYS 6 HB3 -0.05 0.04 0.30 -0.04 1.79 2.03 1aeyA7 LYS 6 HG2 -0.03 0.02 0.05 -0.04 1.46 1.46 1aeyA7 LYS 6 HG3 -0.03 -0.09 -0.20 -0.04 1.46 1.10 1aeyA7 LYS 6 HD2 -0.04 0.01 0.04 -0.04 1.69 1.67 1aeyA7 LYS 6 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1aeyA7 LYS 6 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1aeyA7 LYS 6 HE3 -0.03 0.04 -0.15 -0.04 2.99 2.81 1aeyA7 GLU 7 H -0.07 0.30 0.18 -0.55 8.60 8.46 1aeyA7 GLU 7 HA -0.05 0.10 0.59 -0.75 4.29 4.17 1aeyA7 GLU 7 HB2 -0.13 0.05 -0.03 -0.04 2.09 1.93 1aeyA7 GLU 7 HB3 -0.12 -0.05 0.04 -0.04 1.99 1.82 1aeyA7 GLU 7 HG2 -0.10 0.00 -0.02 -0.04 2.34 2.19 1aeyA7 GLU 7 HG3 -0.18 -0.03 -0.06 -0.04 2.34 2.03 1aeyA7 LEU 8 H -0.03 0.20 0.13 -0.55 8.37 8.13 1aeyA7 LEU 8 HA 0.01 0.13 0.81 -0.75 4.35 4.55 1aeyA7 LEU 8 HB2 0.02 0.09 0.05 -0.04 1.64 1.75 1aeyA7 LEU 8 HB3 -0.00 0.06 -0.17 -0.04 1.64 1.50 1aeyA7 LEU 8 HG 0.01 -0.05 -0.16 -0.04 1.64 1.40 1aeyA7 LEU 8 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1aeyA7 LEU 8 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1aeyA7 VAL 9 H 0.06 0.66 0.23 -0.55 8.24 8.63 1aeyA7 VAL 9 HA 0.10 0.15 0.97 -0.75 4.13 4.60 1aeyA7 VAL 9 HB 0.24 0.07 -0.25 -0.04 2.12 2.13 1aeyA7 VAL 9 HG13 0.20 -0.03 -0.37 -0.04 0.97 0.73 1aeyA7 VAL 9 HG23 0.18 -0.00 -0.25 -0.04 0.95 0.83 1aeyA7 LEU 10 H 0.08 0.65 0.33 -0.55 8.37 8.88 1aeyA7 LEU 10 HA 0.04 0.26 0.91 -0.75 4.35 4.81 1aeyA7 LEU 10 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 1aeyA7 LEU 10 HB3 0.03 -0.03 0.12 -0.04 1.64 1.73 1aeyA7 LEU 10 HG -0.00 0.07 -0.24 -0.04 1.64 1.43 1aeyA7 LEU 10 HD13 0.01 0.03 -0.06 -0.04 0.93 0.86 1aeyA7 LEU 10 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1aeyA7 ALA 11 H 0.04 0.71 0.22 -0.55 8.40 8.82 1aeyA7 ALA 11 HA 0.08 0.12 0.66 -0.75 4.34 4.45 1aeyA7 ALA 11 HB3 0.07 -0.03 0.09 -0.04 1.41 1.50 1aeyA7 LEU 12 H 0.04 0.70 0.35 -0.55 8.37 8.91 1aeyA7 LEU 12 HA -0.21 0.06 0.48 -0.75 4.35 3.92 1aeyA7 LEU 12 HB2 0.02 0.01 -0.04 -0.04 1.64 1.59 1aeyA7 LEU 12 HB3 -0.49 -0.03 -0.04 -0.04 1.64 1.03 1aeyA7 LEU 12 HG 0.01 -0.02 -0.27 -0.04 1.64 1.32 1aeyA7 LEU 12 HD13 0.08 0.03 -0.18 -0.04 0.93 0.82 1aeyA7 LEU 12 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.67 1aeyA7 TYR 13 H 0.06 0.31 0.11 -0.55 8.29 8.22 1aeyA7 TYR 13 HA -0.04 0.14 0.75 -0.75 4.56 4.66 1aeyA7 TYR 13 HB2 -0.29 -0.01 -0.08 -0.04 3.06 2.64 1aeyA7 TYR 13 HB3 -0.20 0.02 0.05 -0.04 2.98 2.80 1aeyA7 TYR 13 HD2 -0.05 -0.03 -0.02 -0.04 7.15 7.01 1aeyA7 TYR 13 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 1aeyA7 ASP 14 H 0.10 0.17 0.14 -0.55 8.40 8.25 1aeyA7 ASP 14 HA 0.08 0.04 0.64 -0.75 4.63 4.64 1aeyA7 ASP 14 HB2 0.03 0.02 0.21 -0.04 2.71 2.93 1aeyA7 ASP 14 HB3 0.03 0.08 0.08 -0.04 2.70 2.85 1aeyA7 TYR 15 H 0.19 0.49 0.26 -0.55 8.29 8.68 1aeyA7 TYR 15 HA 0.12 0.12 0.86 -0.75 4.56 4.91 1aeyA7 TYR 15 HB2 0.32 0.01 -0.03 -0.04 3.06 3.32 1aeyA7 TYR 15 HB3 0.18 -0.02 0.17 -0.04 2.98 3.28 1aeyA7 TYR 15 HD2 0.28 0.06 0.03 -0.04 7.15 7.48 1aeyA7 TYR 15 HE2 0.25 -0.02 -0.03 -0.04 6.85 7.02 1aeyA7 GLN 16 H -0.44 0.23 0.14 -0.55 8.47 7.85 1aeyA7 GLN 16 HA -0.24 0.03 0.88 -0.75 4.36 4.28 1aeyA7 GLN 16 HB2 -0.15 0.02 0.09 -0.04 2.15 2.06 1aeyA7 GLN 16 HB3 -0.12 0.05 0.03 -0.04 2.02 1.94 1aeyA7 GLN 16 HG2 -0.06 0.02 -0.03 -0.04 2.40 2.29 1aeyA7 GLN 16 HG3 -0.07 0.01 -0.11 -0.04 2.39 2.18 1aeyA7 GLN 16 HE21 -0.02 0.02 -0.50 -0.04 6.97 6.43 1aeyA7 GLN 16 HE22 -0.01 0.23 -0.32 -0.04 7.69 7.55 1aeyA7 GLU 17 H -0.17 0.05 -0.04 -0.55 8.60 7.89 1aeyA7 GLU 17 HA 0.04 0.01 0.12 -0.75 4.29 3.71 1aeyA7 GLU 17 HB2 0.05 0.18 -0.27 -0.04 2.09 2.01 1aeyA7 GLU 17 HB3 0.05 -0.13 -0.36 -0.04 1.99 1.51 1aeyA7 GLU 17 HG2 -0.04 -0.09 -0.01 -0.04 2.34 2.16 1aeyA7 GLU 17 HG3 -0.01 0.03 -0.26 -0.04 2.34 2.06 1aeyA7 LYS 18 H 0.16 0.00 0.17 -0.55 8.42 8.19 1aeyA7 LYS 18 HA 0.04 0.22 0.83 -0.75 4.32 4.65 1aeyA7 LYS 18 HB2 0.18 -0.06 0.06 -0.04 1.87 2.00 1aeyA7 LYS 18 HB3 0.11 0.00 0.09 -0.04 1.79 1.95 1aeyA7 LYS 18 HG2 0.30 0.05 -0.10 -0.04 1.46 1.66 1aeyA7 LYS 18 HG3 0.31 -0.04 -0.00 -0.04 1.46 1.69 1aeyA7 LYS 18 HD2 0.09 -0.05 0.01 -0.04 1.69 1.70 1aeyA7 LYS 18 HD3 0.04 0.16 -0.11 -0.04 1.68 1.73 1aeyA7 LYS 18 HE2 0.07 0.15 0.00 -0.04 2.99 3.17 1aeyA7 LYS 18 HE3 0.16 -0.07 0.00 -0.04 2.99 3.05 1aeyA7 SER 19 H 0.00 0.06 0.17 -0.55 8.46 8.14 1aeyA7 SER 19 HA -0.02 0.25 0.63 -0.75 4.49 4.60 1aeyA7 SER 19 HB2 -0.08 0.07 0.15 -0.04 3.95 4.05 1aeyA7 SER 19 HB3 -0.08 0.09 -0.13 -0.04 3.93 3.76 1aeyA7 PRO 20 HA 0.00 0.12 0.41 -0.51 4.44 4.46 1aeyA7 PRO 20 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 1aeyA7 PRO 20 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 1aeyA7 PRO 20 HG2 -0.02 0.05 0.08 -0.04 2.03 2.11 1aeyA7 PRO 20 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1aeyA7 PRO 20 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 1aeyA7 PRO 20 HD3 -0.02 0.18 0.18 -0.04 3.65 3.95 1aeyA7 ARG 21 H -0.06 -0.00 -0.27 -0.55 8.46 7.58 1aeyA7 ARG 21 HA 0.08 0.16 0.56 -0.75 4.34 4.39 1aeyA7 ARG 21 HB2 0.09 0.00 0.07 -0.04 1.90 2.02 1aeyA7 ARG 21 HB3 -0.02 0.02 0.05 -0.04 1.80 1.82 1aeyA7 ARG 21 HG2 -0.18 -0.05 0.03 -0.04 1.67 1.43 1aeyA7 ARG 21 HG3 -0.38 -0.01 -0.06 -0.04 1.67 1.18 1aeyA7 ARG 21 HD2 -0.22 0.02 -0.01 -0.04 3.22 2.97 1aeyA7 ARG 21 HD3 -0.38 0.00 -0.03 -0.04 3.22 2.77 1aeyA7 GLU 22 H -0.07 0.00 -0.19 -0.55 8.60 7.80 1aeyA7 GLU 22 HA 0.14 0.17 0.74 -0.75 4.29 4.59 1aeyA7 GLU 22 HB2 0.01 -0.27 0.21 -0.04 2.09 2.00 1aeyA7 GLU 22 HB3 0.34 0.06 0.09 -0.04 1.99 2.44 1aeyA7 GLU 22 HG2 -0.08 -0.02 -0.00 -0.04 2.34 2.20 1aeyA7 GLU 22 HG3 -0.10 0.14 -0.11 -0.04 2.34 2.23 1aeyA7 VAL 23 H 0.30 0.59 0.28 -0.55 8.24 8.86 1aeyA7 VAL 23 HA 0.09 0.09 0.72 -0.75 4.13 4.28 1aeyA7 VAL 23 HB 0.09 0.04 0.05 -0.04 2.12 2.26 1aeyA7 VAL 23 HG13 0.06 0.01 -0.22 -0.04 0.97 0.78 1aeyA7 VAL 23 HG23 0.13 0.01 -0.21 -0.04 0.95 0.84 1aeyA7 THR 24 H 0.06 0.13 0.18 -0.55 8.28 8.10 1aeyA7 THR 24 HA 0.01 0.21 0.67 -0.75 4.39 4.52 1aeyA7 THR 24 HB 0.02 0.00 0.17 -0.04 4.32 4.47 1aeyA7 THR 24 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 1aeyA7 MET 25 H 0.12 0.81 0.45 -0.55 8.47 9.30 1aeyA7 MET 25 HA 0.08 0.06 0.52 -0.75 4.52 4.43 1aeyA7 MET 25 HB2 0.12 -0.03 0.09 -0.04 2.15 2.29 1aeyA7 MET 25 HB3 0.14 0.08 -0.11 -0.04 2.03 2.10 1aeyA7 MET 25 HG2 0.20 -0.01 -0.10 -0.04 2.63 2.68 1aeyA7 MET 25 HG3 0.34 0.03 0.02 -0.04 2.56 2.90 1aeyA7 MET 25 HE3 0.25 0.01 -0.05 -0.04 2.10 2.27 1aeyA7 LYS 26 H 0.06 0.14 0.15 -0.55 8.42 8.22 1aeyA7 LYS 26 HA 0.05 0.08 0.88 -0.75 4.32 4.57 1aeyA7 LYS 26 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 1aeyA7 LYS 26 HB3 0.02 0.11 0.04 -0.04 1.79 1.92 1aeyA7 LYS 26 HG2 0.03 -0.07 -0.21 -0.04 1.46 1.17 1aeyA7 LYS 26 HG3 0.02 0.04 -0.04 -0.04 1.46 1.44 1aeyA7 LYS 26 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 1aeyA7 LYS 26 HD3 0.01 0.01 -0.08 -0.04 1.68 1.59 1aeyA7 LYS 26 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1aeyA7 LYS 26 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 1aeyA7 LYS 27 H 0.03 0.06 0.04 -0.55 8.42 8.00 1aeyA7 LYS 27 HA 0.00 0.12 0.03 -0.75 4.32 3.73 1aeyA7 LYS 27 HB2 -0.01 -0.16 -0.11 -0.04 1.87 1.55 1aeyA7 LYS 27 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1aeyA7 LYS 27 HG2 -0.05 -0.02 -0.27 -0.04 1.46 1.08 1aeyA7 LYS 27 HG3 -0.11 0.19 -0.19 -0.04 1.46 1.31 1aeyA7 LYS 27 HD2 -0.11 -0.03 0.09 -0.04 1.69 1.61 1aeyA7 LYS 27 HD3 -0.04 -0.08 0.00 -0.04 1.68 1.52 1aeyA7 LYS 27 HE2 -0.20 0.19 0.09 -0.04 2.99 3.04 1aeyA7 LYS 27 HE3 -0.10 -0.07 0.05 -0.04 2.99 2.83 1aeyA7 GLY 28 H -0.01 0.69 0.24 -0.55 8.43 8.80 1aeyA7 GLY 28 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1aeyA7 GLY 28 HA3 -0.00 0.07 0.55 -0.51 4.01 4.12 1aeyA7 ASP 29 H 0.03 0.46 -0.27 -0.55 8.40 8.08 1aeyA7 ASP 29 HA 0.03 0.05 0.49 -0.75 4.63 4.44 1aeyA7 ASP 29 HB2 0.06 0.05 0.12 -0.04 2.71 2.90 1aeyA7 ASP 29 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.67 1aeyA7 ILE 30 H 0.03 0.15 0.12 -0.55 8.25 8.00 1aeyA7 ILE 30 HA 0.04 0.28 0.96 -0.75 4.18 4.70 1aeyA7 ILE 30 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1aeyA7 ILE 30 HG12 0.02 0.02 0.13 -0.04 1.49 1.62 1aeyA7 ILE 30 HG13 0.02 -0.04 0.21 -0.04 1.21 1.37 1aeyA7 ILE 30 HG23 0.02 0.03 -0.05 -0.04 0.93 0.89 1aeyA7 ILE 30 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 1aeyA7 LEU 31 H 0.06 0.59 0.16 -0.55 8.37 8.64 1aeyA7 LEU 31 HA 0.05 0.10 0.66 -0.75 4.35 4.41 1aeyA7 LEU 31 HB2 0.10 -0.02 -0.13 -0.04 1.64 1.55 1aeyA7 LEU 31 HB3 0.07 -0.02 -0.14 -0.04 1.64 1.51 1aeyA7 LEU 31 HG 0.11 0.03 -0.15 -0.04 1.64 1.59 1aeyA7 LEU 31 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.80 1aeyA7 LEU 31 HD23 0.10 0.00 -0.22 -0.04 0.89 0.73 1aeyA7 THR 32 H 0.03 0.32 0.08 -0.55 8.28 8.16 1aeyA7 THR 32 HA 0.01 0.21 0.77 -0.75 4.39 4.62 1aeyA7 THR 32 HB 0.00 0.01 0.29 -0.04 4.32 4.58 1aeyA7 THR 32 HG23 -0.01 0.01 0.01 -0.04 1.22 1.20 1aeyA7 LEU 33 H -0.01 0.36 -0.10 -0.55 8.37 8.07 1aeyA7 LEU 33 HA 0.01 -0.00 0.25 -0.75 4.35 3.85 1aeyA7 LEU 33 HB2 0.03 0.02 -0.29 -0.04 1.64 1.35 1aeyA7 LEU 33 HB3 -0.07 -0.07 -0.37 -0.04 1.64 1.10 1aeyA7 LEU 33 HG -0.22 -0.03 -0.53 -0.04 1.64 0.82 1aeyA7 LEU 33 HD13 -0.15 0.04 -0.35 -0.04 0.93 0.44 1aeyA7 LEU 33 HD23 -0.52 -0.01 -0.23 -0.04 0.89 0.10 1aeyA7 LEU 34 H -0.05 0.50 0.47 -0.55 8.37 8.74 1aeyA7 LEU 34 HA -0.06 0.11 0.74 -0.75 4.35 4.39 1aeyA7 LEU 34 HB2 -0.06 -0.01 -0.03 -0.04 1.64 1.50 1aeyA7 LEU 34 HB3 -0.08 0.08 -0.06 -0.04 1.64 1.53 1aeyA7 LEU 34 HG -0.06 -0.03 -0.26 -0.04 1.64 1.25 1aeyA7 LEU 34 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 1aeyA7 LEU 34 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.67 1aeyA7 ASN 35 H -0.08 0.62 0.26 -0.55 8.53 8.78 1aeyA7 ASN 35 HA -0.10 0.13 0.88 -0.75 4.76 4.91 1aeyA7 ASN 35 HB2 -0.03 0.09 -0.05 -0.04 2.88 2.85 1aeyA7 ASN 35 HB3 -0.02 -0.01 0.18 -0.04 2.79 2.89 1aeyA7 ASN 35 HD21 0.15 0.09 -0.00 -0.04 7.03 7.22 1aeyA7 ASN 35 HD22 0.13 -0.06 -0.04 -0.04 7.74 7.72 1aeyA7 SER 36 H -0.22 0.21 0.10 -0.55 8.46 7.99 1aeyA7 SER 36 HA -1.16 0.16 0.54 -0.75 4.49 3.27 1aeyA7 SER 36 HB2 -0.53 0.06 -0.05 -0.04 3.95 3.39 1aeyA7 SER 36 HB3 -0.86 0.02 -0.05 -0.04 3.93 3.00 1aeyA7 THR 37 H -0.05 0.04 -0.06 -0.55 8.28 7.66 1aeyA7 THR 37 HA 0.03 0.08 0.12 -0.75 4.39 3.87 1aeyA7 THR 37 HB 0.05 0.04 -0.00 -0.04 4.32 4.37 1aeyA7 THR 37 HG23 -0.01 0.00 0.05 -0.04 1.22 1.22 1aeyA7 ASN 38 H 0.19 0.07 -0.37 -0.55 8.53 7.88 1aeyA7 ASN 38 HA 0.15 0.05 0.47 -0.75 4.76 4.67 1aeyA7 ASN 38 HB2 0.36 0.23 0.14 -0.04 2.88 3.56 1aeyA7 ASN 38 HB3 0.24 -0.09 0.09 -0.04 2.79 2.99 1aeyA7 ASN 38 HD21 0.11 -0.01 0.00 -0.04 7.03 7.09 1aeyA7 ASN 38 HD22 0.10 0.02 -0.03 -0.04 7.74 7.80 1aeyA7 LYS 39 H 0.15 0.36 0.29 -0.55 8.42 8.66 1aeyA7 LYS 39 HA 0.26 0.12 0.21 -0.75 4.32 4.16 1aeyA7 LYS 39 HB2 0.02 0.02 0.04 -0.04 1.87 1.90 1aeyA7 LYS 39 HB3 0.08 0.08 0.15 -0.04 1.79 2.07 1aeyA7 LYS 39 HG2 0.03 -0.12 0.06 -0.04 1.46 1.38 1aeyA7 LYS 39 HG3 -0.05 0.02 -0.17 -0.04 1.46 1.22 1aeyA7 LYS 39 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1aeyA7 LYS 39 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1aeyA7 LYS 39 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1aeyA7 LYS 39 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1aeyA7 ASP 40 H 0.01 0.02 -0.43 -0.55 8.40 7.45 1aeyA7 ASP 40 HA -0.39 0.07 0.45 -0.75 4.63 4.01 1aeyA7 ASP 40 HB2 -0.08 -0.01 0.01 -0.04 2.71 2.59 1aeyA7 ASP 40 HB3 -0.57 0.00 -0.01 -0.04 2.70 2.08 1aeyA7 TRP 41 H 0.16 0.17 -0.12 -0.55 7.97 7.62 1aeyA7 TRP 41 HA -0.03 0.19 0.82 -0.75 4.62 4.84 1aeyA7 TRP 41 HB2 -0.12 -0.05 0.09 -0.04 3.23 3.11 1aeyA7 TRP 41 HB3 0.04 0.01 -0.09 -0.04 3.23 3.15 1aeyA7 TRP 41 HD1 -0.15 -0.03 -0.09 -0.04 7.22 6.91 1aeyA7 TRP 41 HE1 -0.11 0.01 -0.08 -0.04 10.20 9.98 1aeyA7 TRP 41 HE3 -0.07 0.04 -0.47 -0.04 7.59 7.05 1aeyA7 TRP 41 HZ2 -0.05 0.01 -0.05 -0.04 7.44 7.31 1aeyA7 TRP 41 HZ3 -0.28 0.02 -0.12 -0.04 7.13 6.70 1aeyA7 TRP 41 HH2 0.03 0.01 -0.04 -0.04 7.19 7.15 1aeyA7 TRP 42 H 0.25 0.30 0.13 -0.55 7.97 8.10 1aeyA7 TRP 42 HA 0.16 0.15 0.71 -0.75 4.62 4.89 1aeyA7 TRP 42 HB2 0.06 -0.01 -0.03 -0.04 3.23 3.21 1aeyA7 TRP 42 HB3 0.05 -0.01 -0.09 -0.04 3.23 3.14 1aeyA7 TRP 42 HD1 0.06 0.15 -0.41 -0.04 7.22 6.98 1aeyA7 TRP 42 HE1 0.00 0.07 -0.13 -0.04 10.20 10.11 1aeyA7 TRP 42 HE3 0.01 -0.04 -0.19 -0.04 7.59 7.33 1aeyA7 TRP 42 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1aeyA7 TRP 42 HZ3 0.01 -0.07 -0.21 -0.04 7.13 6.82 1aeyA7 TRP 42 HH2 -0.00 -0.04 -0.02 -0.04 7.19 7.09 1aeyA7 LYS 43 H 0.15 0.45 0.29 -0.55 8.42 8.75 1aeyA7 LYS 43 HA -0.27 0.26 0.83 -0.75 4.32 4.38 1aeyA7 LYS 43 HB2 -0.63 0.02 0.01 -0.04 1.87 1.23 1aeyA7 LYS 43 HB3 -0.23 -0.14 0.09 -0.04 1.79 1.47 1aeyA7 LYS 43 HG2 -0.37 0.03 -0.27 -0.04 1.46 0.81 1aeyA7 LYS 43 HG3 -1.22 0.02 -0.34 -0.04 1.46 -0.13 1aeyA7 LYS 43 HD2 -0.69 -0.03 -0.10 -0.04 1.69 0.83 1aeyA7 LYS 43 HD3 -0.26 -0.06 -0.11 -0.04 1.68 1.20 1aeyA7 LYS 43 HE2 -0.21 -0.03 -0.28 -0.04 2.99 2.43 1aeyA7 LYS 43 HE3 -0.35 0.07 -0.16 -0.04 2.99 2.51 1aeyA7 VAL 44 H -0.05 0.87 0.32 -0.55 8.24 8.83 1aeyA7 VAL 44 HA -0.02 -0.08 0.92 -0.75 4.13 4.20 1aeyA7 VAL 44 HB 0.05 0.05 -0.45 -0.04 2.12 1.72 1aeyA7 VAL 44 HG13 0.15 0.03 -0.46 -0.04 0.97 0.65 1aeyA7 VAL 44 HG23 0.08 0.02 -0.33 -0.04 0.95 0.67 1aeyA7 GLU 45 H -0.01 0.76 0.21 -0.55 8.60 9.01 1aeyA7 GLU 45 HA -0.01 0.22 0.76 -0.75 4.29 4.50 1aeyA7 GLU 45 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 1aeyA7 GLU 45 HB3 -0.01 0.01 0.20 -0.04 1.99 2.15 1aeyA7 GLU 45 HG2 -0.00 -0.02 -0.25 -0.04 2.34 2.03 1aeyA7 GLU 45 HG3 -0.01 0.03 -0.28 -0.04 2.34 2.04 1aeyA7 VAL 46 H 0.02 0.75 0.06 -0.55 8.24 8.52 1aeyA7 VAL 46 HA 0.04 0.03 0.77 -0.75 4.13 4.21 1aeyA7 VAL 46 HB 0.07 -0.02 -0.04 -0.04 2.12 2.09 1aeyA7 VAL 46 HG13 0.05 0.00 0.08 -0.04 0.97 1.07 1aeyA7 VAL 46 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 1aeyA7 ASN 47 H 0.02 0.34 -0.08 -0.55 8.53 8.26 1aeyA7 ASN 47 HA 0.01 0.06 0.37 -0.75 4.76 4.45 1aeyA7 ASN 47 HB2 0.02 0.00 -0.05 -0.04 2.88 2.82 1aeyA7 ASN 47 HB3 0.02 0.07 -0.06 -0.04 2.79 2.78 1aeyA7 ASN 47 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 1aeyA7 ASN 47 HD22 0.01 0.00 -0.09 -0.04 7.74 7.61 1aeyA7 ASP 48 H 0.01 0.44 0.52 -0.55 8.40 8.83 1aeyA7 ASP 48 HA 0.00 0.15 0.76 -0.75 4.63 4.79 1aeyA7 ASP 48 HB2 0.01 -0.00 0.03 -0.04 2.71 2.71 1aeyA7 ASP 48 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.64 1aeyA7 ARG 49 H 0.01 0.35 0.18 -0.55 8.46 8.45 1aeyA7 ARG 49 HA 0.00 0.14 0.73 -0.75 4.34 4.46 1aeyA7 ARG 49 HB2 0.03 0.01 0.15 -0.04 1.90 2.05 1aeyA7 ARG 49 HB3 0.02 0.06 -0.08 -0.04 1.80 1.75 1aeyA7 ARG 49 HG2 0.02 0.06 0.01 -0.04 1.67 1.71 1aeyA7 ARG 49 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.50 1aeyA7 ARG 49 HD2 0.03 -0.01 0.06 -0.04 3.22 3.26 1aeyA7 ARG 49 HD3 0.02 0.01 0.03 -0.04 3.22 3.23 1aeyA7 GLN 50 H -0.01 0.22 0.09 -0.55 8.47 8.21 1aeyA7 GLN 50 HA -0.05 0.20 0.87 -0.75 4.36 4.63 1aeyA7 GLN 50 HB2 -0.04 -0.00 0.20 -0.04 2.15 2.26 1aeyA7 GLN 50 HB3 -0.08 -0.01 0.01 -0.04 2.02 1.90 1aeyA7 GLN 50 HG2 -0.03 -0.00 -0.03 -0.04 2.40 2.29 1aeyA7 GLN 50 HG3 -0.03 -0.01 -0.10 -0.04 2.39 2.21 1aeyA7 GLN 50 HE21 -0.02 -0.02 0.05 -0.04 6.97 6.94 1aeyA7 GLN 50 HE22 -0.01 0.06 0.04 -0.04 7.69 7.74 1aeyA7 GLY 51 H -0.05 0.56 0.17 -0.55 8.43 8.56 1aeyA7 GLY 51 HA2 -0.07 0.21 0.81 -0.51 4.01 4.45 1aeyA7 GLY 51 HA3 0.03 0.02 0.15 -0.51 4.01 3.70 1aeyA7 PHE 52 H 0.23 0.69 0.35 -0.55 8.34 9.06 1aeyA7 PHE 52 HA 0.15 0.22 0.76 -0.75 4.62 4.99 1aeyA7 PHE 52 HB2 -0.14 -0.05 -0.12 -0.04 3.15 2.79 1aeyA7 PHE 52 HB3 0.16 -0.01 -0.15 -0.04 3.06 3.02 1aeyA7 PHE 52 HD2 0.08 0.15 -0.32 -0.04 7.28 7.15 1aeyA7 PHE 52 HE2 0.05 0.02 -0.05 -0.04 7.38 7.35 1aeyA7 PHE 52 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.23 1aeyA7 VAL 53 H 0.39 0.76 0.29 -0.55 8.24 9.13 1aeyA7 VAL 53 HA 0.12 0.16 0.75 -0.75 4.13 4.40 1aeyA7 VAL 53 HB 0.10 0.04 -0.02 -0.04 2.12 2.20 1aeyA7 VAL 53 HG13 0.20 0.03 -0.28 -0.04 0.97 0.88 1aeyA7 VAL 53 HG23 0.17 0.03 -0.27 -0.04 0.95 0.84 1aeyA7 PRO 54 HA -0.81 0.24 0.70 -0.51 4.44 4.05 1aeyA7 PRO 54 HB2 -1.10 -0.13 0.13 -0.04 2.28 1.14 1aeyA7 PRO 54 HB3 -1.13 0.07 0.14 -0.04 2.02 1.05 1aeyA7 PRO 54 HG2 -0.82 0.06 0.07 -0.04 2.03 1.30 1aeyA7 PRO 54 HG3 -0.78 0.06 0.07 -0.04 2.03 1.34 1aeyA7 PRO 54 HD2 -0.67 0.11 0.17 -0.04 3.68 3.25 1aeyA7 PRO 54 HD3 -1.03 0.15 0.13 -0.04 3.65 2.86 1aeyA7 ALA 55 H -0.64 0.53 0.26 -0.55 8.40 8.00 1aeyA7 ALA 55 HA -1.09 0.02 0.34 -0.75 4.34 2.85 1aeyA7 ALA 55 HB3 -1.43 0.01 0.04 -0.04 1.41 -0.01 1aeyA7 ALA 56 H -0.66 0.05 -0.27 -0.55 8.40 6.98 1aeyA7 ALA 56 HA -0.29 0.09 0.42 -0.75 4.34 3.81 1aeyA7 ALA 56 HB3 -0.50 -0.01 0.04 -0.04 1.41 0.90 1aeyA7 TYR 57 H -0.43 0.20 -0.31 -0.55 8.29 7.21 1aeyA7 TYR 57 HA 0.19 0.11 0.41 -0.75 4.56 4.52 1aeyA7 TYR 57 HB2 -0.00 0.09 0.05 -0.04 3.06 3.16 1aeyA7 TYR 57 HB3 0.22 -0.11 0.13 -0.04 2.98 3.18 1aeyA7 TYR 57 HD2 0.01 0.05 -0.18 -0.04 7.15 6.99 1aeyA7 TYR 57 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 1aeyA7 VAL 58 H -0.08 0.48 -0.59 -0.55 8.24 7.49 1aeyA7 VAL 58 HA 0.08 0.14 0.92 -0.75 4.13 4.51 1aeyA7 VAL 58 HB 0.18 -0.06 -0.17 -0.04 2.12 2.03 1aeyA7 VAL 58 HG13 0.12 -0.02 -0.33 -0.04 0.97 0.69 1aeyA7 VAL 58 HG23 -0.12 0.02 -0.13 -0.04 0.95 0.68 1aeyA7 LYS 59 H 0.09 0.65 0.25 -0.55 8.42 8.85 1aeyA7 LYS 59 HA 0.11 0.15 0.78 -0.75 4.32 4.60 1aeyA7 LYS 59 HB2 0.04 0.04 0.02 -0.04 1.87 1.94 1aeyA7 LYS 59 HB3 0.05 -0.04 0.13 -0.04 1.79 1.89 1aeyA7 LYS 59 HG2 0.06 0.07 -0.29 -0.04 1.46 1.27 1aeyA7 LYS 59 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1aeyA7 LYS 59 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.58 1aeyA7 LYS 59 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 1aeyA7 LYS 59 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1aeyA7 LYS 59 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1aeyA7 LYS 60 H 0.24 0.20 0.10 -0.55 8.42 8.41 1aeyA7 LYS 60 HA 0.14 0.12 0.86 -0.75 4.32 4.69 1aeyA7 LYS 60 HB2 0.26 0.02 0.05 -0.04 1.87 2.16 1aeyA7 LYS 60 HB3 0.13 0.02 0.13 -0.04 1.79 2.03 1aeyA7 LYS 60 HG2 -0.03 -0.13 -0.06 -0.04 1.46 1.20 1aeyA7 LYS 60 HG3 -0.05 0.11 0.03 -0.04 1.46 1.52 1aeyA7 LYS 60 HD2 -0.28 -0.05 -0.06 -0.04 1.69 1.26 1aeyA7 LYS 60 HD3 -0.65 0.02 -0.07 -0.04 1.68 0.94 1aeyA7 LYS 60 HE2 -0.29 -0.00 -0.04 -0.04 2.99 2.62 1aeyA7 LYS 60 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.92 1aeyA7 LEU 61 H 0.04 0.58 0.26 -0.55 8.37 8.71 1aeyA7 LEU 61 HA 0.03 0.20 0.76 -0.75 4.35 4.58 1aeyA7 LEU 61 HB2 0.02 -0.01 0.06 -0.04 1.64 1.68 1aeyA7 LEU 61 HB3 0.02 0.01 0.15 -0.04 1.64 1.77 1aeyA7 LEU 61 HG 0.05 0.02 -0.26 -0.04 1.64 1.40 1aeyA7 LEU 61 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.87 1aeyA7 LEU 61 HD23 0.03 0.04 -0.08 -0.04 0.89 0.83 1aeyA7 ASP 62 H 0.00 0.13 -0.32 -0.55 8.40 7.66 1aeyA7 ASP 62 HA -0.02 0.14 0.44 -0.75 4.63 4.44 1aeyA7 ASP 62 HB2 -0.04 0.05 0.06 -0.04 2.71 2.74 1aeyA7 ASP 62 HB3 -0.05 -0.06 0.05 -0.04 2.70 2.60