============================================================================= 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 -5.117 -1.341 -2.510 -99.200 -91.000 PHE 19 1.000 0.005 -2.713 -3.413 -99.200 -91.000 TRP 36 1.040 -5.188 2.096 4.324 -99.200 -91.000 TRP6 36 1.020 -5.870 1.619 2.080 -99.200 -91.000 TYR 37 0.840 3.532 1.219 6.191 -99.200 -91.000 PHE 47 1.000 -3.123 7.867 2.059 -99.200 -91.000 TYR 52 0.840 -5.030 -6.376 0.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azeA8 MET 1 HA -0.01 -0.04 0.13 -0.75 4.52 3.84 1azeA8 MET 1 HB2 -0.03 -0.02 0.02 -0.04 2.15 2.09 1azeA8 MET 1 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.93 1azeA8 MET 1 HG2 -0.07 -0.03 -0.12 -0.04 2.63 2.38 1azeA8 MET 1 HG3 -0.09 -0.07 -0.12 -0.04 2.56 2.24 1azeA8 MET 1 HE3 -0.04 -0.02 -0.04 -0.04 2.10 1.96 1azeA8 GLU 2 H -0.01 0.11 0.12 -0.55 8.60 8.28 1azeA8 GLU 2 HA 0.00 -0.12 0.50 -0.75 4.29 3.92 1azeA8 GLU 2 HB2 -0.01 0.13 0.07 -0.04 2.09 2.25 1azeA8 GLU 2 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.08 1azeA8 GLU 2 HG2 -0.00 -0.03 0.10 -0.04 2.34 2.37 1azeA8 GLU 2 HG3 -0.00 0.03 -0.08 -0.04 2.34 2.25 1azeA8 ALA 3 H -0.01 0.50 0.37 -0.55 8.40 8.72 1azeA8 ALA 3 HA -0.00 0.10 0.82 -0.75 4.34 4.50 1azeA8 ALA 3 HB3 0.01 -0.04 0.13 -0.04 1.41 1.47 1azeA8 ILE 4 H -0.03 0.00 0.25 -0.55 8.25 7.92 1azeA8 ILE 4 HA -0.05 0.27 0.80 -0.75 4.18 4.44 1azeA8 ILE 4 HB -0.01 0.06 -0.03 -0.04 1.89 1.87 1azeA8 ILE 4 HG12 -0.01 -0.15 -0.20 -0.04 1.49 1.09 1azeA8 ILE 4 HG13 0.00 0.11 -0.18 -0.04 1.21 1.10 1azeA8 ILE 4 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1azeA8 ILE 4 HD13 0.00 0.02 -0.04 -0.04 0.88 0.82 1azeA8 ALA 5 H -0.06 0.56 0.15 -0.55 8.40 8.50 1azeA8 ALA 5 HA -0.07 0.05 0.61 -0.75 4.34 4.18 1azeA8 ALA 5 HB3 0.14 -0.02 -0.08 -0.04 1.41 1.41 1azeA8 LYS 6 H 0.12 0.48 0.46 -0.55 8.42 8.92 1azeA8 LYS 6 HA 0.03 0.09 0.70 -0.75 4.32 4.39 1azeA8 LYS 6 HB2 0.00 -0.08 -0.33 -0.04 1.87 1.43 1azeA8 LYS 6 HB3 -0.00 0.17 -0.26 -0.04 1.79 1.66 1azeA8 LYS 6 HG2 -0.04 -0.04 -0.10 -0.04 1.46 1.23 1azeA8 LYS 6 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1azeA8 LYS 6 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 1azeA8 LYS 6 HD3 -0.05 0.12 -0.07 -0.04 1.68 1.64 1azeA8 LYS 6 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1azeA8 LYS 6 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 1azeA8 VAL 7 H 0.18 0.54 0.29 -0.55 8.24 8.70 1azeA8 VAL 7 HA 0.00 0.13 0.77 -0.75 4.13 4.28 1azeA8 VAL 7 HB -0.39 -0.04 0.07 -0.04 2.12 1.71 1azeA8 VAL 7 HG13 -0.27 0.01 -0.06 -0.04 0.97 0.61 1azeA8 VAL 7 HG23 -0.24 0.03 -0.18 -0.04 0.95 0.52 1azeA8 ASP 8 H 0.06 0.20 0.11 -0.55 8.40 8.22 1azeA8 ASP 8 HA 0.10 0.03 0.50 -0.75 4.63 4.50 1azeA8 ASP 8 HB2 0.04 0.02 0.26 -0.04 2.71 2.99 1azeA8 ASP 8 HB3 0.02 0.07 0.15 -0.04 2.70 2.90 1azeA8 PHE 9 H -0.17 0.37 0.26 -0.55 8.34 8.26 1azeA8 PHE 9 HA -0.26 0.05 0.52 -0.75 4.62 4.18 1azeA8 PHE 9 HB2 -0.69 0.04 0.11 -0.04 3.15 2.56 1azeA8 PHE 9 HB3 -2.17 -0.02 0.25 -0.04 3.06 1.07 1azeA8 PHE 9 HD2 -0.69 -0.02 0.06 -0.04 7.28 6.58 1azeA8 PHE 9 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 1azeA8 PHE 9 HZ 0.31 -0.01 -0.01 -0.04 7.32 7.57 1azeA8 LYS 10 H -0.27 0.36 0.22 -0.55 8.42 8.17 1azeA8 LYS 10 HA -0.26 0.11 0.49 -0.75 4.32 3.91 1azeA8 LYS 10 HB2 -0.12 0.02 0.10 -0.04 1.87 1.84 1azeA8 LYS 10 HB3 -0.11 0.01 0.01 -0.04 1.79 1.65 1azeA8 LYS 10 HG2 -0.11 0.07 0.19 -0.04 1.46 1.57 1azeA8 LYS 10 HG3 -0.13 -0.03 0.15 -0.04 1.46 1.41 1azeA8 LYS 10 HD2 -0.04 -0.02 0.06 -0.04 1.69 1.65 1azeA8 LYS 10 HD3 -0.05 -0.01 0.05 -0.04 1.68 1.63 1azeA8 LYS 10 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 1azeA8 LYS 10 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.93 1azeA8 ALA 11 H -0.74 0.27 0.00 -0.55 8.40 7.38 1azeA8 ALA 11 HA -0.35 0.04 0.47 -0.75 4.34 3.74 1azeA8 ALA 11 HB3 -0.38 0.00 -0.01 -0.04 1.41 0.98 1azeA8 THR 12 H -0.09 0.09 0.05 -0.55 8.28 7.79 1azeA8 THR 12 HA -0.04 0.19 0.65 -0.75 4.39 4.43 1azeA8 THR 12 HB -0.03 -0.01 0.15 -0.04 4.32 4.39 1azeA8 THR 12 HG23 -0.06 0.04 -0.17 -0.04 1.22 0.98 1azeA8 ALA 13 H -0.01 0.39 -0.04 -0.55 8.40 8.20 1azeA8 ALA 13 HA 0.00 0.12 0.56 -0.75 4.34 4.27 1azeA8 ALA 13 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1azeA8 ASP 14 H 0.01 0.18 0.05 -0.55 8.40 8.09 1azeA8 ASP 14 HA 0.03 0.21 0.50 -0.75 4.63 4.62 1azeA8 ASP 14 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 1azeA8 ASP 14 HB3 0.01 -0.02 0.18 -0.04 2.70 2.84 1azeA8 ASP 15 H 0.06 0.55 -0.42 -0.55 8.40 8.05 1azeA8 ASP 15 HA 0.05 0.14 0.45 -0.75 4.63 4.51 1azeA8 ASP 15 HB2 0.05 0.14 -0.14 -0.04 2.71 2.72 1azeA8 ASP 15 HB3 0.05 -0.10 -0.06 -0.04 2.70 2.55 1azeA8 GLU 16 H 0.11 0.10 0.02 -0.55 8.60 8.27 1azeA8 GLU 16 HA 0.37 0.09 0.69 -0.75 4.29 4.69 1azeA8 GLU 16 HB2 0.16 -0.04 0.15 -0.04 2.09 2.32 1azeA8 GLU 16 HB3 0.52 0.01 0.05 -0.04 1.99 2.52 1azeA8 GLU 16 HG2 0.30 0.01 0.01 -0.04 2.34 2.62 1azeA8 GLU 16 HG3 0.20 0.05 0.02 -0.04 2.34 2.56 1azeA8 LEU 17 H 0.41 0.41 0.20 -0.55 8.37 8.84 1azeA8 LEU 17 HA 0.17 0.03 0.08 -0.75 4.35 3.88 1azeA8 LEU 17 HB2 0.32 0.02 -0.42 -0.04 1.64 1.52 1azeA8 LEU 17 HB3 0.47 -0.05 -0.16 -0.04 1.64 1.86 1azeA8 LEU 17 HG 0.12 -0.11 0.02 -0.04 1.64 1.62 1azeA8 LEU 17 HD13 0.13 -0.02 -0.31 -0.04 0.93 0.69 1azeA8 LEU 17 HD23 0.13 0.03 -0.11 -0.04 0.89 0.90 1azeA8 SER 18 H 0.47 -0.01 -0.13 -0.55 8.46 8.24 1azeA8 SER 18 HA -0.16 0.01 0.49 -0.75 4.49 4.08 1azeA8 SER 18 HB2 -0.04 -0.00 -0.09 -0.04 3.95 3.77 1azeA8 SER 18 HB3 0.03 0.08 0.35 -0.04 3.93 4.35 1azeA8 PHE 19 H -0.19 0.69 0.31 -0.55 8.34 8.61 1azeA8 PHE 19 HA 0.07 0.10 0.52 -0.75 4.62 4.55 1azeA8 PHE 19 HB2 0.09 -0.01 0.03 -0.04 3.15 3.21 1azeA8 PHE 19 HB3 0.12 0.16 -0.24 -0.04 3.06 3.06 1azeA8 PHE 19 HD2 0.20 0.00 -0.35 -0.04 7.28 7.09 1azeA8 PHE 19 HE2 0.09 0.05 0.01 -0.04 7.38 7.49 1azeA8 PHE 19 HZ -0.01 -0.02 -0.13 -0.04 7.32 7.12 1azeA8 LYS 20 H 0.28 0.23 0.13 -0.55 8.42 8.51 1azeA8 LYS 20 HA 0.15 0.04 0.74 -0.75 4.32 4.50 1azeA8 LYS 20 HB2 0.07 0.03 -0.12 -0.04 1.87 1.81 1azeA8 LYS 20 HB3 0.09 0.04 -0.00 -0.04 1.79 1.88 1azeA8 LYS 20 HG2 0.07 0.12 -0.05 -0.04 1.46 1.56 1azeA8 LYS 20 HG3 0.06 -0.06 0.07 -0.04 1.46 1.49 1azeA8 LYS 20 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 1azeA8 LYS 20 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 1azeA8 LYS 20 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1azeA8 LYS 20 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1azeA8 ARG 21 H 0.13 0.07 -0.06 -0.55 8.46 8.05 1azeA8 ARG 21 HA 0.14 0.02 -0.00 -0.75 4.34 3.75 1azeA8 ARG 21 HB2 0.08 -0.07 -0.17 -0.04 1.90 1.70 1azeA8 ARG 21 HB3 0.06 -0.02 0.02 -0.04 1.80 1.81 1azeA8 ARG 21 HG2 0.04 0.00 -0.22 -0.04 1.67 1.45 1azeA8 ARG 21 HG3 0.05 0.14 -0.06 -0.04 1.67 1.76 1azeA8 ARG 21 HD2 0.02 -0.06 -0.03 -0.04 3.22 3.11 1azeA8 ARG 21 HD3 0.02 0.01 0.00 -0.04 3.22 3.20 1azeA8 GLY 22 H 0.05 0.59 0.27 -0.55 8.43 8.79 1azeA8 GLY 22 HA2 0.02 0.02 0.37 -0.51 4.01 3.90 1azeA8 GLY 22 HA3 0.03 0.08 0.52 -0.51 4.01 4.13 1azeA8 ASP 23 H 0.07 0.41 -0.20 -0.55 8.40 8.13 1azeA8 ASP 23 HA 0.03 0.06 0.59 -0.75 4.63 4.55 1azeA8 ASP 23 HB2 0.09 0.05 0.13 -0.04 2.71 2.93 1azeA8 ASP 23 HB3 0.08 -0.08 0.09 -0.04 2.70 2.75 1azeA8 ILE 24 H 0.00 0.13 0.20 -0.55 8.25 8.03 1azeA8 ILE 24 HA -0.03 0.19 0.67 -0.75 4.18 4.25 1azeA8 ILE 24 HB -0.00 -0.05 0.19 -0.04 1.89 1.98 1azeA8 ILE 24 HG12 -0.01 0.06 0.01 -0.04 1.49 1.52 1azeA8 ILE 24 HG13 0.00 0.01 0.12 -0.04 1.21 1.30 1azeA8 ILE 24 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 1azeA8 ILE 24 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1azeA8 LEU 25 H -0.07 0.44 0.18 -0.55 8.37 8.37 1azeA8 LEU 25 HA -0.06 0.16 0.57 -0.75 4.35 4.27 1azeA8 LEU 25 HB2 -0.13 -0.09 -0.03 -0.04 1.64 1.35 1azeA8 LEU 25 HB3 -0.08 0.01 -0.15 -0.04 1.64 1.37 1azeA8 LEU 25 HG -0.52 -0.04 -0.17 -0.04 1.64 0.86 1azeA8 LEU 25 HD13 -0.21 0.02 -0.22 -0.04 0.93 0.48 1azeA8 LEU 25 HD23 -0.48 -0.04 -0.29 -0.04 0.89 0.04 1azeA8 LYS 26 H -0.01 0.54 0.23 -0.55 8.42 8.64 1azeA8 LYS 26 HA -0.00 0.07 0.57 -0.75 4.32 4.20 1azeA8 LYS 26 HB2 0.00 -0.04 0.29 -0.04 1.87 2.08 1azeA8 LYS 26 HB3 -0.00 0.02 0.08 -0.04 1.79 1.84 1azeA8 LYS 26 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.37 1azeA8 LYS 26 HG3 -0.00 0.15 0.02 -0.04 1.46 1.58 1azeA8 LYS 26 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 1azeA8 LYS 26 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 1azeA8 LYS 26 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1azeA8 LYS 26 HE3 0.00 0.07 0.03 -0.04 2.99 3.05 1azeA8 VAL 27 H 0.01 0.19 0.12 -0.55 8.24 8.00 1azeA8 VAL 27 HA 0.04 0.02 0.41 -0.75 4.13 3.84 1azeA8 VAL 27 HB 0.01 0.16 -0.23 -0.04 2.12 2.02 1azeA8 VAL 27 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.71 1azeA8 VAL 27 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.87 1azeA8 LEU 28 H 0.01 0.46 0.37 -0.55 8.37 8.67 1azeA8 LEU 28 HA -0.02 0.14 0.73 -0.75 4.35 4.45 1azeA8 LEU 28 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.67 1azeA8 LEU 28 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.56 1azeA8 LEU 28 HG -0.00 0.04 -0.04 -0.04 1.64 1.60 1azeA8 LEU 28 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.72 1azeA8 LEU 28 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.68 1azeA8 ASN 29 H -0.01 0.19 0.27 -0.55 8.53 8.43 1azeA8 ASN 29 HA -0.05 0.04 0.61 -0.75 4.76 4.60 1azeA8 ASN 29 HB2 0.02 -0.03 0.10 -0.04 2.88 2.93 1azeA8 ASN 29 HB3 0.05 -0.22 0.22 -0.04 2.79 2.80 1azeA8 ASN 29 HD21 -0.07 0.17 -0.40 -0.04 7.03 6.68 1azeA8 ASN 29 HD22 0.04 0.31 -0.52 -0.04 7.74 7.53 1azeA8 GLU 30 H -0.11 0.04 0.04 -0.55 8.60 8.02 1azeA8 GLU 30 HA -0.35 0.17 0.45 -0.75 4.29 3.81 1azeA8 GLU 30 HB2 -0.09 -0.09 0.16 -0.04 2.09 2.04 1azeA8 GLU 30 HB3 -0.12 0.02 0.15 -0.04 1.99 2.00 1azeA8 GLU 30 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 1azeA8 GLU 30 HG3 -0.10 0.10 -0.04 -0.04 2.34 2.26 1azeA8 GLU 31 H -0.09 0.02 0.08 -0.55 8.60 8.06 1azeA8 GLU 31 HA 0.09 0.17 0.63 -0.75 4.29 4.43 1azeA8 GLU 31 HB2 0.01 -0.13 0.21 -0.04 2.09 2.14 1azeA8 GLU 31 HB3 0.06 0.14 0.06 -0.04 1.99 2.21 1azeA8 GLU 31 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.26 1azeA8 GLU 31 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1azeA8 SER 32 H 0.01 -0.03 0.10 -0.55 8.46 8.00 1azeA8 SER 32 HA 0.02 -0.03 0.31 -0.75 4.49 4.05 1azeA8 SER 32 HB2 0.05 0.28 0.03 -0.04 3.95 4.27 1azeA8 SER 32 HB3 0.03 -0.08 0.16 -0.04 3.93 4.00 1azeA8 ASP 33 H 0.05 0.00 0.16 -0.55 8.40 8.07 1azeA8 ASP 33 HA 0.05 0.08 0.60 -0.75 4.63 4.60 1azeA8 ASP 33 HB2 0.06 0.02 0.07 -0.04 2.71 2.81 1azeA8 ASP 33 HB3 0.03 -0.08 0.15 -0.04 2.70 2.75 1azeA8 GLN 34 H 0.04 0.01 0.13 -0.55 8.47 8.10 1azeA8 GLN 34 HA 0.05 -0.02 0.34 -0.75 4.36 3.97 1azeA8 GLN 34 HB2 0.11 0.38 -0.04 -0.04 2.15 2.57 1azeA8 GLN 34 HB3 0.02 -0.16 0.16 -0.04 2.02 1.99 1azeA8 GLN 34 HG2 -0.11 -0.01 0.01 -0.04 2.40 2.26 1azeA8 GLN 34 HG3 0.00 -0.09 -0.20 -0.04 2.39 2.06 1azeA8 GLN 34 HE21 -0.71 -0.05 -0.04 -0.04 6.97 6.14 1azeA8 GLN 34 HE22 -1.62 -0.00 -0.08 -0.04 7.69 5.94 1azeA8 ASN 35 H 0.28 0.07 0.11 -0.55 8.53 8.45 1azeA8 ASN 35 HA 0.11 0.26 0.66 -0.75 4.76 5.04 1azeA8 ASN 35 HB2 0.17 -0.04 0.12 -0.04 2.88 3.09 1azeA8 ASN 35 HB3 -0.01 -0.04 0.22 -0.04 2.79 2.92 1azeA8 ASN 35 HD21 0.08 0.41 -0.22 -0.04 7.03 7.25 1azeA8 ASN 35 HD22 0.05 -0.02 -0.13 -0.04 7.74 7.60 1azeA8 TRP 36 H 0.33 0.33 -0.06 -0.55 7.97 8.02 1azeA8 TRP 36 HA -0.12 0.17 0.81 -0.75 4.62 4.73 1azeA8 TRP 36 HB2 -0.09 -0.03 -0.08 -0.04 3.23 2.99 1azeA8 TRP 36 HB3 0.05 0.01 -0.12 -0.04 3.23 3.13 1azeA8 TRP 36 HD1 -0.12 -0.29 -0.30 -0.04 7.22 6.47 1azeA8 TRP 36 HE1 -0.11 0.02 -0.06 -0.04 10.20 10.00 1azeA8 TRP 36 HE3 -0.03 -0.06 -0.72 -0.04 7.59 6.75 1azeA8 TRP 36 HZ2 -0.09 0.02 -0.04 -0.04 7.44 7.30 1azeA8 TRP 36 HZ3 -0.09 0.05 -0.06 -0.04 7.13 6.99 1azeA8 TRP 36 HH2 0.07 0.00 -0.03 -0.04 7.19 7.19 1azeA8 TYR 37 H 0.21 0.34 0.24 -0.55 8.29 8.53 1azeA8 TYR 37 HA 0.18 0.21 0.77 -0.75 4.56 4.98 1azeA8 TYR 37 HB2 0.09 -0.12 -0.04 -0.04 3.06 2.95 1azeA8 TYR 37 HB3 0.08 0.13 0.09 -0.04 2.98 3.23 1azeA8 TYR 37 HD2 0.06 -0.03 -0.22 -0.04 7.15 6.92 1azeA8 TYR 37 HE2 0.02 -0.06 -0.05 -0.04 6.85 6.72 1azeA8 LYS 38 H 0.19 0.15 0.19 -0.55 8.42 8.40 1azeA8 LYS 38 HA -0.03 0.25 0.74 -0.75 4.32 4.52 1azeA8 LYS 38 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.91 1azeA8 LYS 38 HB3 -0.10 0.04 -0.03 -0.04 1.79 1.65 1azeA8 LYS 38 HG2 -0.72 0.03 -0.15 -0.04 1.46 0.58 1azeA8 LYS 38 HG3 -0.00 -0.00 -0.09 -0.04 1.46 1.33 1azeA8 LYS 38 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.54 1azeA8 LYS 38 HD3 -0.21 0.02 -0.08 -0.04 1.68 1.38 1azeA8 LYS 38 HE2 -0.67 0.02 -0.08 -0.04 2.99 2.21 1azeA8 LYS 38 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.90 1azeA8 ALA 39 H 0.02 0.64 0.34 -0.55 8.40 8.85 1azeA8 ALA 39 HA 0.02 0.20 0.76 -0.75 4.34 4.56 1azeA8 ALA 39 HB3 0.06 -0.02 -0.31 -0.04 1.41 1.10 1azeA8 GLU 40 H 0.01 0.65 0.30 -0.55 8.60 9.02 1azeA8 GLU 40 HA 0.02 0.24 0.82 -0.75 4.29 4.61 1azeA8 GLU 40 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 1azeA8 GLU 40 HB3 0.01 0.04 -0.02 -0.04 1.99 1.97 1azeA8 GLU 40 HG2 -0.00 -0.04 -0.27 -0.04 2.34 1.99 1azeA8 GLU 40 HG3 -0.01 -0.06 -0.17 -0.04 2.34 2.05 1azeA8 LEU 41 H 0.03 0.29 0.09 -0.55 8.37 8.23 1azeA8 LEU 41 HA 0.02 0.16 0.55 -0.75 4.35 4.33 1azeA8 LEU 41 HB2 0.07 0.12 0.08 -0.04 1.64 1.88 1azeA8 LEU 41 HB3 0.06 -0.08 0.19 -0.04 1.64 1.77 1azeA8 LEU 41 HG 0.04 0.04 -0.26 -0.04 1.64 1.41 1azeA8 LEU 41 HD13 0.14 -0.00 -0.08 -0.04 0.93 0.94 1azeA8 LEU 41 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 1azeA8 ASN 42 H 0.04 0.23 0.11 -0.55 8.53 8.36 1azeA8 ASN 42 HA 0.02 0.09 0.45 -0.75 4.76 4.56 1azeA8 ASN 42 HB2 0.03 -0.01 0.13 -0.04 2.88 3.00 1azeA8 ASN 42 HB3 0.03 0.05 0.20 -0.04 2.79 3.04 1azeA8 ASN 42 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1azeA8 ASN 42 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.68 1azeA8 GLY 43 H 0.01 0.48 0.28 -0.55 8.43 8.66 1azeA8 GLY 43 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 1azeA8 GLY 43 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 1azeA8 LYS 44 H 0.02 0.05 -0.42 -0.55 8.42 7.51 1azeA8 LYS 44 HA 0.00 0.08 0.47 -0.75 4.32 4.12 1azeA8 LYS 44 HB2 0.01 0.03 -0.06 -0.04 1.87 1.81 1azeA8 LYS 44 HB3 0.01 0.13 -0.12 -0.04 1.79 1.78 1azeA8 LYS 44 HG2 0.03 -0.07 -0.19 -0.04 1.46 1.19 1azeA8 LYS 44 HG3 0.05 -0.03 -0.17 -0.04 1.46 1.27 1azeA8 LYS 44 HD2 0.03 0.01 -0.07 -0.04 1.69 1.61 1azeA8 LYS 44 HD3 0.05 0.06 -0.02 -0.04 1.68 1.73 1azeA8 LYS 44 HE2 0.03 -0.04 -0.10 -0.04 2.99 2.83 1azeA8 LYS 44 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 1azeA8 ASP 45 H -0.02 0.19 0.06 -0.55 8.40 8.09 1azeA8 ASP 45 HA -0.01 0.23 0.74 -0.75 4.63 4.84 1azeA8 ASP 45 HB2 -0.03 -0.02 -0.04 -0.04 2.71 2.57 1azeA8 ASP 45 HB3 -0.05 -0.00 0.09 -0.04 2.70 2.69 1azeA8 GLY 46 H 0.00 0.67 0.32 -0.55 8.43 8.87 1azeA8 GLY 46 HA2 -0.18 0.14 0.61 -0.51 4.01 4.08 1azeA8 GLY 46 HA3 0.05 0.03 0.23 -0.51 4.01 3.81 1azeA8 PHE 47 H 0.20 0.64 0.41 -0.55 8.34 9.04 1azeA8 PHE 47 HA 0.19 0.33 0.53 -0.75 4.62 4.93 1azeA8 PHE 47 HB2 -0.10 -0.07 0.06 -0.04 3.15 3.00 1azeA8 PHE 47 HB3 0.07 -0.02 -0.11 -0.04 3.06 2.97 1azeA8 PHE 47 HD2 -0.02 0.03 -0.27 -0.04 7.28 6.98 1azeA8 PHE 47 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 1azeA8 PHE 47 HZ -0.05 -0.00 -0.07 -0.04 7.32 7.16 1azeA8 ILE 48 H 0.46 0.57 0.31 -0.55 8.25 9.04 1azeA8 ILE 48 HA 0.27 0.11 0.83 -0.75 4.18 4.64 1azeA8 ILE 48 HB 0.10 0.02 -0.05 -0.04 1.89 1.92 1azeA8 ILE 48 HG12 0.17 0.04 0.16 -0.04 1.49 1.82 1azeA8 ILE 48 HG13 -0.11 0.01 -0.19 -0.04 1.21 0.88 1azeA8 ILE 48 HG23 0.19 0.04 -0.20 -0.04 0.93 0.91 1azeA8 ILE 48 HD13 0.06 0.01 -0.16 -0.04 0.88 0.75 1azeA8 PRO 49 HA -1.45 0.15 0.59 -0.51 4.44 3.23 1azeA8 PRO 49 HB2 -0.55 -0.20 0.13 -0.04 2.28 1.62 1azeA8 PRO 49 HB3 -1.12 0.09 0.13 -0.04 2.02 1.08 1azeA8 PRO 49 HG2 -2.04 0.04 0.09 -0.04 2.03 0.08 1azeA8 PRO 49 HG3 -2.46 0.08 0.07 -0.04 2.03 -0.33 1azeA8 PRO 49 HD2 -0.80 0.08 0.21 -0.04 3.68 3.13 1azeA8 PRO 49 HD3 -1.34 0.19 0.20 -0.04 3.65 2.66 1azeA8 LYS 50 H -0.50 0.51 0.38 -0.55 8.42 8.25 1azeA8 LYS 50 HA -0.49 0.07 0.34 -0.75 4.32 3.48 1azeA8 LYS 50 HB2 -0.30 0.10 0.02 -0.04 1.87 1.65 1azeA8 LYS 50 HB3 -0.20 -0.04 0.11 -0.04 1.79 1.61 1azeA8 LYS 50 HG2 -0.14 0.02 -0.07 -0.04 1.46 1.23 1azeA8 LYS 50 HG3 -0.36 0.02 -0.00 -0.04 1.46 1.07 1azeA8 LYS 50 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.55 1azeA8 LYS 50 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 1azeA8 LYS 50 HE2 0.14 0.06 -0.09 -0.04 2.99 3.05 1azeA8 LYS 50 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1azeA8 ASN 51 H -0.22 0.01 -0.23 -0.55 8.53 7.54 1azeA8 ASN 51 HA -0.08 0.16 0.44 -0.75 4.76 4.53 1azeA8 ASN 51 HB2 0.02 -0.08 0.04 -0.04 2.88 2.82 1azeA8 ASN 51 HB3 -0.07 0.04 -0.01 -0.04 2.79 2.72 1azeA8 ASN 51 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.95 1azeA8 ASN 51 HD22 -0.06 0.02 0.01 -0.04 7.74 7.67 1azeA8 TYR 52 H 0.10 0.06 -0.17 -0.55 8.29 7.73 1azeA8 TYR 52 HA -0.01 0.06 0.37 -0.75 4.56 4.23 1azeA8 TYR 52 HB2 -0.14 0.06 0.12 -0.04 3.06 3.05 1azeA8 TYR 52 HB3 0.12 0.00 0.10 -0.04 2.98 3.16 1azeA8 TYR 52 HD2 -0.11 -0.05 -0.16 -0.04 7.15 6.78 1azeA8 TYR 52 HE2 -0.04 0.03 -0.11 -0.04 6.85 6.70 1azeA8 ILE 53 H 0.01 0.29 -0.41 -0.55 8.25 7.58 1azeA8 ILE 53 HA 0.01 -0.08 0.96 -0.75 4.18 4.31 1azeA8 ILE 53 HB -0.08 -0.17 0.12 -0.04 1.89 1.72 1azeA8 ILE 53 HG12 -0.17 0.12 -0.04 -0.04 1.49 1.35 1azeA8 ILE 53 HG13 -0.10 0.16 -0.14 -0.04 1.21 1.09 1azeA8 ILE 53 HG23 -0.24 -0.01 -0.13 -0.04 0.93 0.51 1azeA8 ILE 53 HD13 -0.16 -0.03 -0.05 -0.04 0.88 0.60 1azeA8 GLU 54 H -0.03 0.60 0.33 -0.55 8.60 8.95 1azeA8 GLU 54 HA -0.01 0.15 0.53 -0.75 4.29 4.20 1azeA8 GLU 54 HB2 -0.01 0.01 -0.09 -0.04 2.09 1.97 1azeA8 GLU 54 HB3 -0.01 -0.16 0.09 -0.04 1.99 1.87 1azeA8 GLU 54 HG2 -0.00 -0.01 -0.06 -0.04 2.34 2.23 1azeA8 GLU 54 HG3 -0.00 0.02 -0.13 -0.04 2.34 2.19 1azeA8 MET 55 H -0.01 -0.03 0.03 -0.55 8.47 7.91 1azeA8 MET 55 HA 0.05 0.00 0.30 -0.75 4.52 4.12 1azeA8 MET 55 HB2 0.02 0.03 -0.18 -0.04 2.15 1.99 1azeA8 MET 55 HB3 0.02 0.16 0.11 -0.04 2.03 2.28 1azeA8 MET 55 HG2 0.07 -0.00 0.04 -0.04 2.63 2.70 1azeA8 MET 55 HG3 0.19 0.00 -0.00 -0.04 2.56 2.71 1azeA8 MET 55 HE3 0.04 0.01 -0.04 -0.04 2.10 2.07 1azeA8 LYS 56 H 0.01 -0.09 0.02 -0.55 8.42 7.80 1azeA8 LYS 56 HA 0.01 0.22 0.52 -0.75 4.32 4.31 1azeA8 LYS 56 HB2 0.00 0.18 -0.41 -0.04 1.87 1.60 1azeA8 LYS 56 HB3 -0.00 -0.12 -0.10 -0.04 1.79 1.53 1azeA8 LYS 56 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1azeA8 LYS 56 HG3 0.00 0.05 0.00 -0.04 1.46 1.47 1azeA8 LYS 56 HD2 -0.00 0.05 -0.06 -0.04 1.69 1.64 1azeA8 LYS 56 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 1azeA8 LYS 56 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1azeA8 LYS 56 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95