============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 9 1.000 -5.579 -1.751 -2.447 -99.200 -91.000 PHE 19 1.000 -0.316 -1.792 -3.562 -99.200 -91.000 TRP 36 1.040 -6.123 2.173 4.457 -99.200 -91.000 TRP6 36 1.020 -6.692 1.578 2.199 -99.200 -91.000 TYR 37 0.840 1.888 1.559 6.422 -99.200 -91.000 PHE 47 1.000 -3.557 8.228 1.095 -99.200 -91.000 TYR 52 0.840 -5.133 -6.000 -0.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azeA9 MET 1 HA -0.04 -0.08 0.22 -0.75 4.52 3.86 1azeA9 MET 1 HB2 -0.06 0.02 -0.05 -0.04 2.15 2.03 1azeA9 MET 1 HB3 -0.06 -0.01 0.05 -0.04 2.03 1.97 1azeA9 MET 1 HG2 -0.11 -0.05 -0.07 -0.04 2.63 2.36 1azeA9 MET 1 HG3 -0.10 0.03 -0.05 -0.04 2.56 2.40 1azeA9 MET 1 HE3 -0.09 0.03 0.05 -0.04 2.10 2.06 1azeA9 GLU 2 H -0.04 0.09 0.06 -0.55 8.60 8.16 1azeA9 GLU 2 HA -0.05 0.20 0.32 -0.75 4.29 4.01 1azeA9 GLU 2 HB2 -0.03 -0.03 0.14 -0.04 2.09 2.14 1azeA9 GLU 2 HB3 -0.03 -0.02 -0.07 -0.04 1.99 1.83 1azeA9 GLU 2 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.23 1azeA9 GLU 2 HG3 -0.03 0.07 -0.16 -0.04 2.34 2.18 1azeA9 ALA 3 H -0.06 0.79 0.35 -0.55 8.40 8.93 1azeA9 ALA 3 HA -0.04 0.05 0.70 -0.75 4.34 4.30 1azeA9 ALA 3 HB3 -0.06 0.00 0.04 -0.04 1.41 1.34 1azeA9 ILE 4 H -0.03 0.13 0.15 -0.55 8.25 7.95 1azeA9 ILE 4 HA -0.02 0.19 0.44 -0.75 4.18 4.04 1azeA9 ILE 4 HB -0.01 -0.08 0.15 -0.04 1.89 1.91 1azeA9 ILE 4 HG12 -0.01 0.07 -0.10 -0.04 1.49 1.40 1azeA9 ILE 4 HG13 -0.02 0.04 -0.01 -0.04 1.21 1.18 1azeA9 ILE 4 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 1azeA9 ILE 4 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1azeA9 ALA 5 H -0.01 0.48 0.09 -0.55 8.40 8.41 1azeA9 ALA 5 HA 0.08 0.19 0.67 -0.75 4.34 4.53 1azeA9 ALA 5 HB3 0.17 -0.04 0.26 -0.04 1.41 1.76 1azeA9 LYS 6 H 0.04 0.39 0.09 -0.55 8.42 8.38 1azeA9 LYS 6 HA 0.04 0.05 0.50 -0.75 4.32 4.16 1azeA9 LYS 6 HB2 0.01 -0.05 -0.01 -0.04 1.87 1.78 1azeA9 LYS 6 HB3 0.01 0.05 0.11 -0.04 1.79 1.92 1azeA9 LYS 6 HG2 0.00 0.05 0.11 -0.04 1.46 1.58 1azeA9 LYS 6 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1azeA9 LYS 6 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1azeA9 LYS 6 HD3 -0.00 0.03 0.05 -0.04 1.68 1.71 1azeA9 LYS 6 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1azeA9 LYS 6 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1azeA9 VAL 7 H 0.11 0.20 -0.58 -0.55 8.24 7.42 1azeA9 VAL 7 HA 0.00 0.13 0.67 -0.75 4.13 4.18 1azeA9 VAL 7 HB 0.11 0.02 -0.14 -0.04 2.12 2.07 1azeA9 VAL 7 HG13 -0.28 0.04 -0.14 -0.04 0.97 0.56 1azeA9 VAL 7 HG23 -0.09 0.02 -0.36 -0.04 0.95 0.48 1azeA9 ASP 8 H 0.23 0.09 -0.03 -0.55 8.40 8.15 1azeA9 ASP 8 HA 0.17 0.05 0.33 -0.75 4.63 4.42 1azeA9 ASP 8 HB2 0.08 -0.05 -0.08 -0.04 2.71 2.63 1azeA9 ASP 8 HB3 0.09 0.13 0.37 -0.04 2.70 3.25 1azeA9 PHE 9 H -0.04 0.52 0.24 -0.55 8.34 8.51 1azeA9 PHE 9 HA -0.23 0.10 0.86 -0.75 4.62 4.59 1azeA9 PHE 9 HB2 -0.53 0.00 0.03 -0.04 3.15 2.61 1azeA9 PHE 9 HB3 -1.62 0.05 0.28 -0.04 3.06 1.74 1azeA9 PHE 9 HD2 -0.99 0.11 0.09 -0.04 7.28 6.44 1azeA9 PHE 9 HE2 -0.12 -0.01 -0.05 -0.04 7.38 7.15 1azeA9 PHE 9 HZ 0.23 -0.06 -0.06 -0.04 7.32 7.40 1azeA9 LYS 10 H -0.21 0.20 0.02 -0.55 8.42 7.88 1azeA9 LYS 10 HA -0.25 0.16 0.49 -0.75 4.32 3.97 1azeA9 LYS 10 HB2 -0.08 0.00 0.01 -0.04 1.87 1.75 1azeA9 LYS 10 HB3 -0.12 -0.01 0.16 -0.04 1.79 1.77 1azeA9 LYS 10 HG2 -0.12 0.01 -0.01 -0.04 1.46 1.30 1azeA9 LYS 10 HG3 -0.09 0.02 -0.01 -0.04 1.46 1.34 1azeA9 LYS 10 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.61 1azeA9 LYS 10 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 1azeA9 LYS 10 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1azeA9 LYS 10 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.88 1azeA9 ALA 11 H -0.72 0.42 -0.08 -0.55 8.40 7.47 1azeA9 ALA 11 HA -0.43 0.06 0.61 -0.75 4.34 3.82 1azeA9 ALA 11 HB3 -0.53 -0.01 -0.12 -0.04 1.41 0.71 1azeA9 THR 12 H -0.13 0.10 0.06 -0.55 8.28 7.76 1azeA9 THR 12 HA -0.07 0.14 0.61 -0.75 4.39 4.31 1azeA9 THR 12 HB -0.05 -0.02 0.15 -0.04 4.32 4.36 1azeA9 THR 12 HG23 -0.06 -0.00 0.01 -0.04 1.22 1.13 1azeA9 ALA 13 H -0.04 0.35 0.08 -0.55 8.40 8.25 1azeA9 ALA 13 HA -0.01 0.13 0.55 -0.75 4.34 4.26 1azeA9 ALA 13 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 1azeA9 ASP 14 H 0.01 0.20 0.07 -0.55 8.40 8.13 1azeA9 ASP 14 HA 0.04 0.13 0.53 -0.75 4.63 4.58 1azeA9 ASP 14 HB2 0.02 0.00 0.19 -0.04 2.71 2.89 1azeA9 ASP 14 HB3 0.03 0.05 0.17 -0.04 2.70 2.91 1azeA9 ASP 15 H 0.08 0.53 -0.44 -0.55 8.40 8.03 1azeA9 ASP 15 HA 0.17 0.12 0.48 -0.75 4.63 4.64 1azeA9 ASP 15 HB2 0.08 0.14 -0.10 -0.04 2.71 2.79 1azeA9 ASP 15 HB3 0.07 -0.10 -0.04 -0.04 2.70 2.58 1azeA9 GLU 16 H 0.12 0.11 0.04 -0.55 8.60 8.33 1azeA9 GLU 16 HA 0.46 0.08 0.71 -0.75 4.29 4.78 1azeA9 GLU 16 HB2 0.11 -0.09 0.16 -0.04 2.09 2.23 1azeA9 GLU 16 HB3 0.49 0.11 0.04 -0.04 1.99 2.59 1azeA9 GLU 16 HG2 0.10 0.03 -0.02 -0.04 2.34 2.41 1azeA9 GLU 16 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1azeA9 LEU 17 H 0.43 0.43 0.29 -0.55 8.37 8.97 1azeA9 LEU 17 HA 0.18 -0.00 0.19 -0.75 4.35 3.96 1azeA9 LEU 17 HB2 0.24 -0.12 -0.16 -0.04 1.64 1.56 1azeA9 LEU 17 HB3 0.55 0.12 -0.03 -0.04 1.64 2.24 1azeA9 LEU 17 HG 0.37 -0.05 -0.27 -0.04 1.64 1.65 1azeA9 LEU 17 HD13 0.11 -0.01 -0.34 -0.04 0.93 0.65 1azeA9 LEU 17 HD23 0.11 0.01 -0.14 -0.04 0.89 0.82 1azeA9 SER 18 H 0.09 0.11 0.10 -0.55 8.46 8.20 1azeA9 SER 18 HA -0.22 0.14 0.52 -0.75 4.49 4.18 1azeA9 SER 18 HB2 -0.00 -0.08 0.18 -0.04 3.95 4.00 1azeA9 SER 18 HB3 -0.08 0.09 0.18 -0.04 3.93 4.07 1azeA9 PHE 19 H -0.11 0.44 0.01 -0.55 8.34 8.13 1azeA9 PHE 19 HA 0.06 0.04 0.57 -0.75 4.62 4.53 1azeA9 PHE 19 HB2 0.08 -0.06 0.06 -0.04 3.15 3.19 1azeA9 PHE 19 HB3 0.09 -0.05 -0.06 -0.04 3.06 3.00 1azeA9 PHE 19 HD2 0.16 -0.02 -0.11 -0.04 7.28 7.27 1azeA9 PHE 19 HE2 0.17 0.14 0.09 -0.04 7.38 7.74 1azeA9 PHE 19 HZ -0.09 -0.00 -0.01 -0.04 7.32 7.17 1azeA9 LYS 20 H 0.23 0.06 0.10 -0.55 8.42 8.26 1azeA9 LYS 20 HA 0.10 0.09 0.81 -0.75 4.32 4.57 1azeA9 LYS 20 HB2 0.08 0.02 0.16 -0.04 1.87 2.09 1azeA9 LYS 20 HB3 0.06 0.01 0.16 -0.04 1.79 1.98 1azeA9 LYS 20 HG2 0.04 0.04 -0.27 -0.04 1.46 1.23 1azeA9 LYS 20 HG3 0.03 0.02 -0.03 -0.04 1.46 1.43 1azeA9 LYS 20 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 1azeA9 LYS 20 HD3 -0.01 0.03 -0.18 -0.04 1.68 1.48 1azeA9 LYS 20 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.81 1azeA9 LYS 20 HE3 -0.07 -0.05 -0.13 -0.04 2.99 2.70 1azeA9 ARG 21 H 0.08 0.17 0.15 -0.55 8.46 8.31 1azeA9 ARG 21 HA 0.10 0.24 0.67 -0.75 4.34 4.59 1azeA9 ARG 21 HB2 0.05 -0.01 0.15 -0.04 1.90 2.05 1azeA9 ARG 21 HB3 0.05 0.05 -0.00 -0.04 1.80 1.85 1azeA9 ARG 21 HG2 0.07 0.08 -0.18 -0.04 1.67 1.60 1azeA9 ARG 21 HG3 0.06 -0.09 -0.01 -0.04 1.67 1.58 1azeA9 ARG 21 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 1azeA9 ARG 21 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 1azeA9 GLY 22 H 0.07 0.64 0.23 -0.55 8.43 8.83 1azeA9 GLY 22 HA2 0.03 -0.02 0.17 -0.51 4.01 3.68 1azeA9 GLY 22 HA3 0.03 0.11 0.41 -0.51 4.01 4.06 1azeA9 ASP 23 H 0.09 0.14 -0.34 -0.55 8.40 7.74 1azeA9 ASP 23 HA 0.03 0.08 0.34 -0.75 4.63 4.32 1azeA9 ASP 23 HB2 0.10 0.03 0.09 -0.04 2.71 2.88 1azeA9 ASP 23 HB3 0.05 0.05 -0.06 -0.04 2.70 2.70 1azeA9 ILE 24 H -0.00 0.16 0.17 -0.55 8.25 8.02 1azeA9 ILE 24 HA -0.04 0.13 0.47 -0.75 4.18 3.99 1azeA9 ILE 24 HB -0.01 0.02 0.22 -0.04 1.89 2.07 1azeA9 ILE 24 HG12 -0.00 0.04 0.13 -0.04 1.49 1.62 1azeA9 ILE 24 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.18 1azeA9 ILE 24 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 1azeA9 ILE 24 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 1azeA9 LEU 25 H -0.10 0.66 0.28 -0.55 8.37 8.67 1azeA9 LEU 25 HA -0.08 0.10 0.45 -0.75 4.35 4.06 1azeA9 LEU 25 HB2 -0.20 0.07 0.16 -0.04 1.64 1.63 1azeA9 LEU 25 HB3 -0.18 -0.03 -0.14 -0.04 1.64 1.25 1azeA9 LEU 25 HG -0.20 -0.08 -0.33 -0.04 1.64 1.00 1azeA9 LEU 25 HD13 -0.93 0.00 -0.04 -0.04 0.93 -0.08 1azeA9 LEU 25 HD23 -0.20 -0.02 -0.21 -0.04 0.89 0.43 1azeA9 LYS 26 H -0.04 0.61 0.26 -0.55 8.42 8.69 1azeA9 LYS 26 HA -0.04 0.08 0.29 -0.75 4.32 3.90 1azeA9 LYS 26 HB2 -0.03 -0.09 0.21 -0.04 1.87 1.91 1azeA9 LYS 26 HB3 -0.03 0.00 -0.04 -0.04 1.79 1.69 1azeA9 LYS 26 HG2 -0.03 -0.07 -0.07 -0.04 1.46 1.26 1azeA9 LYS 26 HG3 -0.03 0.27 0.16 -0.04 1.46 1.83 1azeA9 LYS 26 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.53 1azeA9 LYS 26 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1azeA9 LYS 26 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1azeA9 LYS 26 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 1azeA9 VAL 27 H -0.05 0.66 0.20 -0.55 8.24 8.49 1azeA9 VAL 27 HA -0.02 -0.07 0.36 -0.75 4.13 3.64 1azeA9 VAL 27 HB -0.10 0.23 0.14 -0.04 2.12 2.34 1azeA9 VAL 27 HG13 -0.14 -0.06 -0.32 -0.04 0.97 0.40 1azeA9 VAL 27 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.75 1azeA9 LEU 28 H -0.01 0.52 0.41 -0.55 8.37 8.75 1azeA9 LEU 28 HA -0.02 0.11 0.57 -0.75 4.35 4.26 1azeA9 LEU 28 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 1azeA9 LEU 28 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 1azeA9 LEU 28 HG -0.02 0.04 0.04 -0.04 1.64 1.65 1azeA9 LEU 28 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.66 1azeA9 LEU 28 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.69 1azeA9 ASN 29 H 0.03 0.19 0.02 -0.55 8.53 8.23 1azeA9 ASN 29 HA 0.03 0.08 0.66 -0.75 4.76 4.77 1azeA9 ASN 29 HB2 0.16 -0.04 0.18 -0.04 2.88 3.14 1azeA9 ASN 29 HB3 0.12 0.10 0.06 -0.04 2.79 3.03 1azeA9 ASN 29 HD21 0.10 0.02 0.05 -0.04 7.03 7.16 1azeA9 ASN 29 HD22 0.11 -0.00 0.03 -0.04 7.74 7.84 1azeA9 GLU 30 H -0.02 0.36 -0.12 -0.55 8.60 8.28 1azeA9 GLU 30 HA -0.08 0.15 0.24 -0.75 4.29 3.86 1azeA9 GLU 30 HB2 -0.03 0.12 0.07 -0.04 2.09 2.20 1azeA9 GLU 30 HB3 -0.02 -0.09 0.10 -0.04 1.99 1.94 1azeA9 GLU 30 HG2 -0.03 -0.05 -0.16 -0.04 2.34 2.06 1azeA9 GLU 30 HG3 -0.04 0.06 0.03 -0.04 2.34 2.35 1azeA9 GLU 31 H -0.01 0.07 -0.20 -0.55 8.60 7.92 1azeA9 GLU 31 HA -0.01 0.08 0.51 -0.75 4.29 4.11 1azeA9 GLU 31 HB2 0.02 -0.02 0.13 -0.04 2.09 2.19 1azeA9 GLU 31 HB3 0.03 -0.02 0.08 -0.04 1.99 2.03 1azeA9 GLU 31 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1azeA9 GLU 31 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1azeA9 SER 32 H -0.06 0.40 0.22 -0.55 8.46 8.47 1azeA9 SER 32 HA -0.07 0.13 0.27 -0.75 4.49 4.07 1azeA9 SER 32 HB2 -0.18 -0.04 0.17 -0.04 3.95 3.86 1azeA9 SER 32 HB3 -0.62 -0.04 0.08 -0.04 3.93 3.31 1azeA9 ASP 33 H 0.13 0.34 -0.21 -0.55 8.40 8.11 1azeA9 ASP 33 HA 0.11 0.17 0.70 -0.75 4.63 4.86 1azeA9 ASP 33 HB2 0.06 0.00 -0.00 -0.04 2.71 2.73 1azeA9 ASP 33 HB3 0.06 0.00 -0.07 -0.04 2.70 2.65 1azeA9 GLN 34 H 0.16 0.11 0.07 -0.55 8.47 8.27 1azeA9 GLN 34 HA 0.09 -0.00 0.46 -0.75 4.36 4.16 1azeA9 GLN 34 HB2 0.10 -0.00 0.12 -0.04 2.15 2.32 1azeA9 GLN 34 HB3 0.17 0.05 0.16 -0.04 2.02 2.36 1azeA9 GLN 34 HG2 0.11 0.00 0.02 -0.04 2.40 2.50 1azeA9 GLN 34 HG3 0.17 0.18 -0.11 -0.04 2.39 2.59 1azeA9 GLN 34 HE21 0.13 0.12 -0.02 -0.04 6.97 7.16 1azeA9 GLN 34 HE22 0.07 0.00 -0.01 -0.04 7.69 7.71 1azeA9 ASN 35 H 0.05 0.16 0.24 -0.55 8.53 8.44 1azeA9 ASN 35 HA -0.25 0.11 0.20 -0.75 4.76 4.08 1azeA9 ASN 35 HB2 0.10 -0.04 0.13 -0.04 2.88 3.03 1azeA9 ASN 35 HB3 -0.19 -0.10 0.05 -0.04 2.79 2.52 1azeA9 ASN 35 HD21 0.03 0.24 0.21 -0.04 7.03 7.47 1azeA9 ASN 35 HD22 0.03 -0.00 0.09 -0.04 7.74 7.81 1azeA9 TRP 36 H 0.23 0.05 -0.29 -0.55 7.97 7.40 1azeA9 TRP 36 HA -0.20 0.19 0.61 -0.75 4.62 4.48 1azeA9 TRP 36 HB2 -0.10 -0.01 0.07 -0.04 3.23 3.15 1azeA9 TRP 36 HB3 0.01 -0.02 -0.10 -0.04 3.23 3.09 1azeA9 TRP 36 HD1 -0.10 -0.04 -0.04 -0.04 7.22 7.00 1azeA9 TRP 36 HE1 -0.07 0.02 -0.04 -0.04 10.20 10.08 1azeA9 TRP 36 HE3 0.09 -0.05 -0.32 -0.04 7.59 7.27 1azeA9 TRP 36 HZ2 -0.03 0.02 -0.04 -0.04 7.44 7.35 1azeA9 TRP 36 HZ3 0.20 0.03 -0.09 -0.04 7.13 7.23 1azeA9 TRP 36 HH2 0.15 0.02 -0.04 -0.04 7.19 7.27 1azeA9 TYR 37 H -0.23 0.57 0.26 -0.55 8.29 8.33 1azeA9 TYR 37 HA 0.17 0.08 0.58 -0.75 4.56 4.64 1azeA9 TYR 37 HB2 0.04 -0.04 -0.05 -0.04 3.06 2.97 1azeA9 TYR 37 HB3 0.05 -0.02 -0.02 -0.04 2.98 2.94 1azeA9 TYR 37 HD2 0.02 -0.03 -0.11 -0.04 7.15 6.99 1azeA9 TYR 37 HE2 -0.00 -0.09 -0.36 -0.04 6.85 6.35 1azeA9 LYS 38 H 0.19 0.13 0.17 -0.55 8.42 8.36 1azeA9 LYS 38 HA -0.14 0.23 0.80 -0.75 4.32 4.46 1azeA9 LYS 38 HB2 -0.37 0.00 0.01 -0.04 1.87 1.48 1azeA9 LYS 38 HB3 -0.08 -0.05 0.11 -0.04 1.79 1.73 1azeA9 LYS 38 HG2 -0.18 0.03 -0.18 -0.04 1.46 1.09 1azeA9 LYS 38 HG3 -0.53 0.01 -0.11 -0.04 1.46 0.79 1azeA9 LYS 38 HD2 -0.47 -0.01 -0.07 -0.04 1.69 1.10 1azeA9 LYS 38 HD3 -0.15 -0.01 -0.07 -0.04 1.68 1.41 1azeA9 LYS 38 HE2 -0.12 -0.01 -0.13 -0.04 2.99 2.69 1azeA9 LYS 38 HE3 -0.23 -0.00 -0.20 -0.04 2.99 2.52 1azeA9 ALA 39 H -0.03 0.64 0.35 -0.55 8.40 8.82 1azeA9 ALA 39 HA -0.02 0.17 0.88 -0.75 4.34 4.62 1azeA9 ALA 39 HB3 -0.02 -0.00 -0.30 -0.04 1.41 1.05 1azeA9 GLU 40 H -0.03 0.76 0.26 -0.55 8.60 9.04 1azeA9 GLU 40 HA -0.01 0.07 0.85 -0.75 4.29 4.44 1azeA9 GLU 40 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.98 1azeA9 GLU 40 HB3 -0.02 0.06 0.05 -0.04 1.99 2.04 1azeA9 GLU 40 HG2 -0.01 -0.06 -0.23 -0.04 2.34 2.00 1azeA9 GLU 40 HG3 -0.01 0.03 -0.16 -0.04 2.34 2.16 1azeA9 LEU 41 H 0.01 0.55 0.18 -0.55 8.37 8.56 1azeA9 LEU 41 HA -0.02 0.10 0.37 -0.75 4.35 4.05 1azeA9 LEU 41 HB2 0.05 0.11 0.10 -0.04 1.64 1.86 1azeA9 LEU 41 HB3 0.04 -0.27 0.19 -0.04 1.64 1.56 1azeA9 LEU 41 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 1azeA9 LEU 41 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.92 1azeA9 LEU 41 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 1azeA9 ASN 42 H 0.01 -0.03 0.03 -0.55 8.53 8.00 1azeA9 ASN 42 HA 0.00 0.14 0.34 -0.75 4.76 4.49 1azeA9 ASN 42 HB2 0.01 0.23 0.04 -0.04 2.88 3.11 1azeA9 ASN 42 HB3 0.02 -0.12 -0.02 -0.04 2.79 2.63 1azeA9 ASN 42 HD21 0.01 -0.04 -0.24 -0.04 7.03 6.71 1azeA9 ASN 42 HD22 0.01 0.01 -0.07 -0.04 7.74 7.64 1azeA9 GLY 43 H 0.02 0.04 0.16 -0.55 8.43 8.11 1azeA9 GLY 43 HA2 0.01 0.19 0.69 -0.51 4.01 4.38 1azeA9 GLY 43 HA3 0.02 0.03 0.33 -0.51 4.01 3.87 1azeA9 LYS 44 H 0.03 -0.02 0.17 -0.55 8.42 8.03 1azeA9 LYS 44 HA 0.01 0.23 0.81 -0.75 4.32 4.62 1azeA9 LYS 44 HB2 0.04 -0.05 -0.01 -0.04 1.87 1.81 1azeA9 LYS 44 HB3 0.03 0.11 0.03 -0.04 1.79 1.92 1azeA9 LYS 44 HG2 0.02 0.11 -0.07 -0.04 1.46 1.47 1azeA9 LYS 44 HG3 0.02 -0.11 -0.32 -0.04 1.46 1.01 1azeA9 LYS 44 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1azeA9 LYS 44 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1azeA9 LYS 44 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 1azeA9 LYS 44 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 1azeA9 ASP 45 H 0.01 0.21 0.18 -0.55 8.40 8.25 1azeA9 ASP 45 HA -0.01 0.22 0.98 -0.75 4.63 5.07 1azeA9 ASP 45 HB2 -0.05 0.07 -0.01 -0.04 2.71 2.67 1azeA9 ASP 45 HB3 -0.02 -0.02 -0.04 -0.04 2.70 2.58 1azeA9 GLY 46 H -0.03 0.65 0.37 -0.55 8.43 8.86 1azeA9 GLY 46 HA2 -0.17 0.05 0.35 -0.51 4.01 3.73 1azeA9 GLY 46 HA3 0.06 0.06 0.48 -0.51 4.01 4.10 1azeA9 PHE 47 H 0.28 0.64 0.41 -0.55 8.34 9.13 1azeA9 PHE 47 HA 0.23 0.23 0.50 -0.75 4.62 4.82 1azeA9 PHE 47 HB2 0.25 -0.07 0.03 -0.04 3.15 3.33 1azeA9 PHE 47 HB3 0.46 0.00 -0.10 -0.04 3.06 3.38 1azeA9 PHE 47 HD2 0.12 0.06 -0.26 -0.04 7.28 7.16 1azeA9 PHE 47 HE2 0.04 0.02 -0.05 -0.04 7.38 7.35 1azeA9 PHE 47 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 1azeA9 ILE 48 H 0.40 0.54 0.21 -0.55 8.25 8.85 1azeA9 ILE 48 HA 0.34 0.15 0.76 -0.75 4.18 4.67 1azeA9 ILE 48 HB 0.15 0.10 0.15 -0.04 1.89 2.25 1azeA9 ILE 48 HG12 0.02 -0.00 -0.42 -0.04 1.49 1.05 1azeA9 ILE 48 HG13 -0.12 0.03 -0.14 -0.04 1.21 0.94 1azeA9 ILE 48 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 1azeA9 ILE 48 HD13 -0.08 -0.02 -0.15 -0.04 0.88 0.59 1azeA9 PRO 49 HA -1.12 0.12 0.54 -0.51 4.44 3.47 1azeA9 PRO 49 HB2 -0.81 -0.05 -0.01 -0.04 2.28 1.37 1azeA9 PRO 49 HB3 -2.62 0.03 0.04 -0.04 2.02 -0.57 1azeA9 PRO 49 HG2 -1.33 0.03 0.07 -0.04 2.03 0.75 1azeA9 PRO 49 HG3 -2.07 0.05 0.03 -0.04 2.03 0.01 1azeA9 PRO 49 HD2 -0.52 0.13 0.19 -0.04 3.68 3.44 1azeA9 PRO 49 HD3 -0.74 0.18 0.15 -0.04 3.65 3.20 1azeA9 LYS 50 H -0.57 0.48 0.25 -0.55 8.42 8.02 1azeA9 LYS 50 HA -0.01 0.08 0.26 -0.75 4.32 3.89 1azeA9 LYS 50 HB2 0.09 0.03 0.06 -0.04 1.87 2.01 1azeA9 LYS 50 HB3 -0.34 0.18 0.20 -0.04 1.79 1.79 1azeA9 LYS 50 HG2 -0.19 -0.17 0.08 -0.04 1.46 1.14 1azeA9 LYS 50 HG3 -0.07 0.05 -0.19 -0.04 1.46 1.21 1azeA9 LYS 50 HD2 0.04 0.07 -0.01 -0.04 1.69 1.75 1azeA9 LYS 50 HD3 -0.06 -0.03 0.05 -0.04 1.68 1.59 1azeA9 LYS 50 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1azeA9 LYS 50 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1azeA9 ASN 51 H -0.20 0.02 -0.27 -0.55 8.53 7.53 1azeA9 ASN 51 HA -0.11 0.12 0.40 -0.75 4.76 4.42 1azeA9 ASN 51 HB2 -0.09 -0.04 -0.03 -0.04 2.88 2.69 1azeA9 ASN 51 HB3 -0.18 0.04 0.02 -0.04 2.79 2.64 1azeA9 ASN 51 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.95 1azeA9 ASN 51 HD22 -0.04 -0.00 0.00 -0.04 7.74 7.65 1azeA9 TYR 52 H -0.02 0.39 -0.40 -0.55 8.29 7.71 1azeA9 TYR 52 HA -0.02 0.11 0.42 -0.75 4.56 4.31 1azeA9 TYR 52 HB2 -0.33 0.14 0.08 -0.04 3.06 2.91 1azeA9 TYR 52 HB3 0.02 -0.08 0.08 -0.04 2.98 2.96 1azeA9 TYR 52 HD2 -0.16 -0.06 -0.22 -0.04 7.15 6.67 1azeA9 TYR 52 HE2 -0.00 0.06 -0.02 -0.04 6.85 6.84 1azeA9 ILE 53 H -0.01 0.46 -0.49 -0.55 8.25 7.66 1azeA9 ILE 53 HA 0.05 -0.04 0.65 -0.75 4.18 4.07 1azeA9 ILE 53 HB -0.01 -0.18 -0.07 -0.04 1.89 1.58 1azeA9 ILE 53 HG12 0.04 0.02 -0.16 -0.04 1.49 1.35 1azeA9 ILE 53 HG13 0.03 0.14 -0.17 -0.04 1.21 1.17 1azeA9 ILE 53 HG23 -0.07 -0.00 -0.27 -0.04 0.93 0.55 1azeA9 ILE 53 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.79 1azeA9 GLU 54 H -0.00 0.53 0.28 -0.55 8.60 8.87 1azeA9 GLU 54 HA -0.01 0.15 0.60 -0.75 4.29 4.27 1azeA9 GLU 54 HB2 -0.00 -0.00 0.18 -0.04 2.09 2.23 1azeA9 GLU 54 HB3 -0.01 -0.12 0.18 -0.04 1.99 2.00 1azeA9 GLU 54 HG2 -0.01 -0.10 -0.16 -0.04 2.34 2.03 1azeA9 GLU 54 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 1azeA9 MET 55 H -0.01 0.03 -0.04 -0.55 8.47 7.90 1azeA9 MET 55 HA -0.02 0.01 0.31 -0.75 4.52 4.07 1azeA9 MET 55 HB2 0.02 0.07 -0.27 -0.04 2.15 1.92 1azeA9 MET 55 HB3 -0.00 0.12 0.15 -0.04 2.03 2.25 1azeA9 MET 55 HG2 -0.03 -0.01 -0.12 -0.04 2.63 2.43 1azeA9 MET 55 HG3 -0.03 -0.02 -0.01 -0.04 2.56 2.45 1azeA9 MET 55 HE3 -0.10 0.01 -0.01 -0.04 2.10 1.97 1azeA9 LYS 56 H -0.01 0.68 -0.13 -0.55 8.42 8.41 1azeA9 LYS 56 HA -0.02 0.17 0.53 -0.75 4.32 4.25 1azeA9 LYS 56 HB2 -0.01 0.07 0.09 -0.04 1.87 1.97 1azeA9 LYS 56 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.78 1azeA9 LYS 56 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.42 1azeA9 LYS 56 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1azeA9 LYS 56 HD2 -0.02 0.07 -0.17 -0.04 1.69 1.53 1azeA9 LYS 56 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.57 1azeA9 LYS 56 HE2 -0.02 0.00 0.03 -0.04 2.99 2.97 1azeA9 LYS 56 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93