============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 8 1.000 -7.318 -1.446 -2.533 -99.200 -91.000 PHE 14 1.000 -0.498 3.461 17.001 -99.200 -91.000 PHE 30 1.000 -11.592 1.041 -4.713 -99.200 -91.000 TYR 51 0.840 -3.835 -10.319 -0.083 -99.200 -91.000 PHE 53 1.000 -3.075 -0.049 -4.699 -99.200 -91.000 TRP 58 1.040 9.592 5.184 4.924 -99.200 -91.000 TRP6 58 1.020 9.432 5.404 2.591 -99.200 -91.000 TYR 106 0.840 4.472 10.674 -1.719 -99.200 -91.000 PHE 111 1.000 -4.052 7.334 4.517 -99.200 -91.000 PHE 124 1.000 -6.842 1.831 -8.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cyeA1 ARG 1 HA 0.16 -0.12 0.21 -0.75 4.34 3.84 1cyeA1 ARG 1 HB2 0.06 0.01 -0.16 -0.04 1.90 1.77 1cyeA1 ARG 1 HB3 0.10 0.00 -0.00 -0.04 1.80 1.86 1cyeA1 ARG 1 HG2 0.18 0.00 0.00 -0.04 1.67 1.82 1cyeA1 ARG 1 HG3 -0.04 -0.02 -0.06 -0.04 1.67 1.51 1cyeA1 ARG 1 HD2 0.02 0.02 -0.08 -0.04 3.22 3.15 1cyeA1 ARG 1 HD3 0.07 -0.00 -0.05 -0.04 3.22 3.19 1cyeA1 SER 2 H 0.11 0.12 0.04 -0.55 8.46 8.18 1cyeA1 SER 2 HA 0.30 0.06 0.42 -0.75 4.49 4.51 1cyeA1 SER 2 HB2 -0.08 0.03 0.13 -0.04 3.95 3.99 1cyeA1 SER 2 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 1cyeA1 ASP 3 H 0.17 0.61 0.30 -0.55 8.40 8.93 1cyeA1 ASP 3 HA 0.02 0.10 0.43 -0.75 4.63 4.42 1cyeA1 ASP 3 HB2 -0.03 0.03 -0.03 -0.04 2.71 2.65 1cyeA1 ASP 3 HB3 -0.13 0.07 0.02 -0.04 2.70 2.61 1cyeA1 LYS 4 H 0.31 0.08 -0.30 -0.55 8.42 7.96 1cyeA1 LYS 4 HA -0.23 -0.02 0.03 -0.75 4.32 3.35 1cyeA1 LYS 4 HB2 -0.01 0.11 -0.19 -0.04 1.87 1.74 1cyeA1 LYS 4 HB3 -0.05 0.04 0.01 -0.04 1.79 1.75 1cyeA1 LYS 4 HG2 -0.20 -0.01 -0.03 -0.04 1.46 1.17 1cyeA1 LYS 4 HG3 -0.09 0.11 -0.33 -0.04 1.46 1.12 1cyeA1 LYS 4 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.54 1cyeA1 LYS 4 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 1cyeA1 LYS 4 HE2 -0.08 -0.02 -0.00 -0.04 2.99 2.85 1cyeA1 LYS 4 HE3 -0.04 0.10 -0.00 -0.04 2.99 3.00 1cyeA1 GLU 5 H 0.11 0.65 -0.27 -0.55 8.60 8.53 1cyeA1 GLU 5 HA 0.12 0.05 0.84 -0.75 4.29 4.55 1cyeA1 GLU 5 HB2 0.03 0.08 0.13 -0.04 2.09 2.29 1cyeA1 GLU 5 HB3 0.02 -0.00 0.12 -0.04 1.99 2.08 1cyeA1 GLU 5 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1cyeA1 GLU 5 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.30 1cyeA1 LEU 6 H 0.19 0.27 -0.05 -0.55 8.37 8.23 1cyeA1 LEU 6 HA -0.09 0.11 0.38 -0.75 4.35 4.00 1cyeA1 LEU 6 HB2 -0.12 -0.01 -0.22 -0.04 1.64 1.24 1cyeA1 LEU 6 HB3 -0.42 -0.04 -0.10 -0.04 1.64 1.04 1cyeA1 LEU 6 HG -0.19 0.04 0.04 -0.04 1.64 1.49 1cyeA1 LEU 6 HD13 -0.23 0.01 -0.07 -0.04 0.93 0.60 1cyeA1 LEU 6 HD23 -0.70 0.04 -0.44 -0.04 0.89 -0.25 1cyeA1 LYS 7 H -0.09 0.20 0.05 -0.55 8.42 8.03 1cyeA1 LYS 7 HA 0.08 0.28 0.74 -0.75 4.32 4.67 1cyeA1 LYS 7 HB2 -0.09 0.13 0.08 -0.04 1.87 1.94 1cyeA1 LYS 7 HB3 -0.12 -0.01 -0.15 -0.04 1.79 1.47 1cyeA1 LYS 7 HG2 -0.03 -0.02 -0.13 -0.04 1.46 1.23 1cyeA1 LYS 7 HG3 -0.07 -0.00 -0.10 -0.04 1.46 1.25 1cyeA1 LYS 7 HD2 -0.26 0.03 -0.23 -0.04 1.69 1.19 1cyeA1 LYS 7 HD3 -0.38 -0.01 -0.18 -0.04 1.68 1.07 1cyeA1 LYS 7 HE2 -0.08 0.01 -0.08 -0.04 2.99 2.79 1cyeA1 LYS 7 HE3 -0.14 -0.00 -0.09 -0.04 2.99 2.72 1cyeA1 PHE 8 H 0.34 0.76 0.37 -0.55 8.34 9.26 1cyeA1 PHE 8 HA 0.15 0.23 0.77 -0.75 4.62 5.02 1cyeA1 PHE 8 HB2 0.04 0.01 0.19 -0.04 3.15 3.34 1cyeA1 PHE 8 HB3 -0.00 -0.08 -0.18 -0.04 3.06 2.75 1cyeA1 PHE 8 HD2 -0.22 0.14 -0.10 -0.04 7.28 7.06 1cyeA1 PHE 8 HE2 -1.05 -0.03 -0.13 -0.04 7.38 6.12 1cyeA1 PHE 8 HZ -0.94 -0.01 -0.13 -0.04 7.32 6.20 1cyeA1 LEU 9 H 0.23 0.62 0.20 -0.55 8.37 8.87 1cyeA1 LEU 9 HA 0.10 0.30 0.94 -0.75 4.35 4.94 1cyeA1 LEU 9 HB2 -0.54 0.05 -0.10 -0.04 1.64 1.01 1cyeA1 LEU 9 HB3 -0.16 -0.03 0.14 -0.04 1.64 1.55 1cyeA1 LEU 9 HG -0.59 0.04 -0.14 -0.04 1.64 0.91 1cyeA1 LEU 9 HD13 -0.10 -0.03 -0.32 -0.04 0.93 0.44 1cyeA1 LEU 9 HD23 -0.04 0.05 -0.38 -0.04 0.89 0.48 1cyeA1 VAL 10 H 0.10 0.74 0.27 -0.55 8.24 8.80 1cyeA1 VAL 10 HA 0.09 0.17 0.77 -0.75 4.13 4.41 1cyeA1 VAL 10 HB 0.07 0.05 0.21 -0.04 2.12 2.41 1cyeA1 VAL 10 HG13 0.08 -0.00 -0.04 -0.04 0.97 0.97 1cyeA1 VAL 10 HG23 0.06 0.00 -0.10 -0.04 0.95 0.87 1cyeA1 VAL 11 H 0.06 0.97 0.31 -0.55 8.24 9.03 1cyeA1 VAL 11 HA 0.02 0.15 0.61 -0.75 4.13 4.17 1cyeA1 VAL 11 HB 0.02 -0.17 0.19 -0.04 2.12 2.12 1cyeA1 VAL 11 HG13 -0.01 -0.01 -0.51 -0.04 0.97 0.40 1cyeA1 VAL 11 HG23 -0.01 0.06 -0.20 -0.04 0.95 0.76 1cyeA1 ASP 12 H 0.05 0.74 0.19 -0.55 8.40 8.83 1cyeA1 ASP 12 HA 0.09 -0.02 0.86 -0.75 4.63 4.81 1cyeA1 ASP 12 HB2 0.10 0.05 -0.25 -0.04 2.71 2.57 1cyeA1 ASP 12 HB3 0.10 0.02 0.02 -0.04 2.70 2.79 1cyeA1 ASP 13 H 0.09 0.14 0.15 -0.55 8.40 8.23 1cyeA1 ASP 13 HA 0.04 0.04 0.40 -0.75 4.63 4.36 1cyeA1 ASP 13 HB2 0.07 -0.03 0.12 -0.04 2.71 2.83 1cyeA1 ASP 13 HB3 0.06 0.04 0.19 -0.04 2.70 2.95 1cyeA1 PHE 14 H 0.22 0.07 -0.22 -0.55 8.34 7.86 1cyeA1 PHE 14 HA 0.02 0.16 0.80 -0.75 4.62 4.84 1cyeA1 PHE 14 HB2 0.04 0.05 0.07 -0.04 3.15 3.27 1cyeA1 PHE 14 HB3 0.03 -0.16 0.06 -0.04 3.06 2.95 1cyeA1 PHE 14 HD2 0.02 -0.14 -0.07 -0.04 7.28 7.05 1cyeA1 PHE 14 HE2 0.01 0.04 0.02 -0.04 7.38 7.41 1cyeA1 PHE 14 HZ 0.01 0.06 0.02 -0.04 7.32 7.37 1cyeA1 SER 15 H -0.29 0.22 0.13 -0.55 8.46 7.98 1cyeA1 SER 15 HA 0.01 0.13 0.19 -0.75 4.49 4.07 1cyeA1 SER 15 HB2 -0.03 0.06 0.06 -0.04 3.95 4.00 1cyeA1 SER 15 HB3 -0.09 0.09 0.13 -0.04 3.93 4.01 1cyeA1 THR 16 H 0.16 0.11 -0.05 -0.55 8.28 7.94 1cyeA1 THR 16 HA 0.10 0.09 0.23 -0.75 4.39 4.05 1cyeA1 THR 16 HB 0.29 -0.02 0.09 -0.04 4.32 4.64 1cyeA1 THR 16 HG23 0.07 0.02 0.00 -0.04 1.22 1.28 1cyeA1 MET 17 H 0.36 0.07 -0.23 -0.55 8.47 8.12 1cyeA1 MET 17 HA 0.02 0.02 0.20 -0.75 4.52 4.01 1cyeA1 MET 17 HB2 0.08 -0.06 0.10 -0.04 2.15 2.23 1cyeA1 MET 17 HB3 0.15 0.04 0.06 -0.04 2.03 2.24 1cyeA1 MET 17 HG2 -0.01 -0.00 0.03 -0.04 2.63 2.61 1cyeA1 MET 17 HG3 0.05 -0.01 0.01 -0.04 2.56 2.56 1cyeA1 MET 17 HE3 -0.18 -0.01 0.03 -0.04 2.10 1.89 1cyeA1 ARG 18 H 0.13 0.60 -0.19 -0.55 8.46 8.45 1cyeA1 ARG 18 HA 0.08 -0.04 0.23 -0.75 4.34 3.86 1cyeA1 ARG 18 HB2 0.08 0.09 -0.04 -0.04 1.90 1.99 1cyeA1 ARG 18 HB3 0.06 0.10 0.12 -0.04 1.80 2.04 1cyeA1 ARG 18 HG2 0.05 -0.03 -0.06 -0.04 1.67 1.59 1cyeA1 ARG 18 HG3 0.06 -0.05 0.04 -0.04 1.67 1.68 1cyeA1 ARG 18 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.13 1cyeA1 ARG 18 HD3 0.04 0.29 -0.00 -0.04 3.22 3.51 1cyeA1 ARG 19 H 0.05 0.55 -0.06 -0.55 8.46 8.45 1cyeA1 ARG 19 HA 0.02 0.01 0.21 -0.75 4.34 3.83 1cyeA1 ARG 19 HB2 0.03 0.14 0.19 -0.04 1.90 2.22 1cyeA1 ARG 19 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 1cyeA1 ARG 19 HG2 0.02 -0.02 0.01 -0.04 1.67 1.63 1cyeA1 ARG 19 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 1cyeA1 ARG 19 HD2 0.03 0.19 0.00 -0.04 3.22 3.40 1cyeA1 ARG 19 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 1cyeA1 ILE 20 H 0.00 0.50 -0.10 -0.55 8.25 8.11 1cyeA1 ILE 20 HA -0.05 -0.03 0.22 -0.75 4.18 3.56 1cyeA1 ILE 20 HB -0.10 0.14 0.18 -0.04 1.89 2.08 1cyeA1 ILE 20 HG12 -0.06 -0.04 0.01 -0.04 1.49 1.37 1cyeA1 ILE 20 HG13 -0.02 0.14 0.07 -0.04 1.21 1.36 1cyeA1 ILE 20 HG23 -0.22 -0.02 -0.03 -0.04 0.93 0.62 1cyeA1 ILE 20 HD13 -0.05 -0.05 -0.14 -0.04 0.88 0.61 1cyeA1 VAL 21 H -0.01 0.52 -0.09 -0.55 8.24 8.11 1cyeA1 VAL 21 HA 0.00 -0.05 0.16 -0.75 4.13 3.48 1cyeA1 VAL 21 HB 0.07 0.13 0.11 -0.04 2.12 2.39 1cyeA1 VAL 21 HG13 0.16 -0.02 -0.08 -0.04 0.97 0.98 1cyeA1 VAL 21 HG23 0.23 0.07 -0.02 -0.04 0.95 1.18 1cyeA1 ARG 22 H 0.02 0.47 -0.10 -0.55 8.46 8.29 1cyeA1 ARG 22 HA -0.00 -0.00 0.31 -0.75 4.34 3.89 1cyeA1 ARG 22 HB2 0.03 -0.01 0.05 -0.04 1.90 1.93 1cyeA1 ARG 22 HB3 0.02 0.15 0.18 -0.04 1.80 2.10 1cyeA1 ARG 22 HG2 0.02 -0.02 -0.14 -0.04 1.67 1.49 1cyeA1 ARG 22 HG3 0.04 0.01 -0.05 -0.04 1.67 1.63 1cyeA1 ARG 22 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.13 1cyeA1 ARG 22 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1cyeA1 ASN 23 H -0.01 0.66 -0.03 -0.55 8.53 8.60 1cyeA1 ASN 23 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1cyeA1 ASN 23 HD22 0.00 -0.05 -0.02 -0.04 7.74 7.63 1cyeA1 ASN 23 HA -0.01 -0.01 0.27 -0.75 4.76 4.25 1cyeA1 ASN 23 HB2 -0.03 0.11 0.15 -0.04 2.88 3.06 1cyeA1 ASN 23 HB3 -0.02 -0.07 0.06 -0.04 2.79 2.72 1cyeA1 LEU 24 H -0.04 0.63 -0.14 -0.55 8.37 8.27 1cyeA1 LEU 24 HA -0.03 -0.08 0.24 -0.75 4.35 3.73 1cyeA1 LEU 24 HB2 -0.02 0.27 0.14 -0.04 1.64 2.00 1cyeA1 LEU 24 HB3 0.00 -0.09 -0.06 -0.04 1.64 1.45 1cyeA1 LEU 24 HG -0.11 0.33 -0.02 -0.04 1.64 1.81 1cyeA1 LEU 24 HD13 -0.28 -0.01 -0.24 -0.04 0.93 0.36 1cyeA1 LEU 24 HD23 -0.07 -0.06 -0.04 -0.04 0.89 0.68 1cyeA1 LEU 25 H -0.04 0.62 -0.00 -0.55 8.37 8.40 1cyeA1 LEU 25 HA 0.02 -0.06 0.27 -0.75 4.35 3.82 1cyeA1 LEU 25 HB2 -0.08 0.13 0.16 -0.04 1.64 1.80 1cyeA1 LEU 25 HB3 -0.17 0.07 0.05 -0.04 1.64 1.56 1cyeA1 LEU 25 HG -0.16 0.10 0.04 -0.04 1.64 1.59 1cyeA1 LEU 25 HD13 -0.41 -0.02 -0.12 -0.04 0.93 0.33 1cyeA1 LEU 25 HD23 -0.70 -0.02 -0.08 -0.04 0.89 0.05 1cyeA1 LYS 26 H -0.00 0.60 -0.16 -0.55 8.42 8.30 1cyeA1 LYS 26 HA 0.02 0.03 -0.03 -0.75 4.32 3.58 1cyeA1 LYS 26 HB2 -0.00 0.19 0.18 -0.04 1.87 2.20 1cyeA1 LYS 26 HB3 0.00 -0.07 0.02 -0.04 1.79 1.69 1cyeA1 LYS 26 HG2 0.02 0.16 -0.03 -0.04 1.46 1.57 1cyeA1 LYS 26 HG3 0.01 -0.10 -0.09 -0.04 1.46 1.24 1cyeA1 LYS 26 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1cyeA1 LYS 26 HD3 0.04 0.00 -0.10 -0.04 1.68 1.58 1cyeA1 LYS 26 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.95 1cyeA1 LYS 26 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.88 1cyeA1 GLU 27 H -0.01 0.58 -0.06 -0.55 8.60 8.55 1cyeA1 GLU 27 HA -0.03 -0.02 0.24 -0.75 4.29 3.73 1cyeA1 GLU 27 HB2 -0.02 0.22 0.18 -0.04 2.09 2.43 1cyeA1 GLU 27 HB3 -0.02 -0.11 -0.01 -0.04 1.99 1.80 1cyeA1 GLU 27 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.25 1cyeA1 GLU 27 HG3 -0.02 0.15 0.06 -0.04 2.34 2.49 1cyeA1 LEU 28 H -0.02 0.49 -0.22 -0.55 8.37 8.08 1cyeA1 LEU 28 HA -0.06 0.02 0.68 -0.75 4.35 4.23 1cyeA1 LEU 28 HB2 0.11 0.14 0.07 -0.04 1.64 1.92 1cyeA1 LEU 28 HB3 0.04 -0.07 0.07 -0.04 1.64 1.64 1cyeA1 LEU 28 HG 0.03 0.19 -0.01 -0.04 1.64 1.81 1cyeA1 LEU 28 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.87 1cyeA1 LEU 28 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1cyeA1 GLY 29 H -0.13 0.54 -0.27 -0.55 8.43 8.02 1cyeA1 GLY 29 HA2 -0.15 0.01 0.27 -0.51 4.01 3.63 1cyeA1 GLY 29 HA3 -0.35 0.07 0.68 -0.51 4.01 3.91 1cyeA1 PHE 30 H -0.24 0.37 -0.10 -0.55 8.34 7.81 1cyeA1 PHE 30 HA 0.10 0.33 0.39 -0.75 4.62 4.69 1cyeA1 PHE 30 HB2 -0.06 -0.03 0.09 -0.04 3.15 3.11 1cyeA1 PHE 30 HB3 0.36 0.04 -0.03 -0.04 3.06 3.39 1cyeA1 PHE 30 HD2 0.05 -0.00 -0.20 -0.04 7.28 7.09 1cyeA1 PHE 30 HE2 0.08 -0.13 -0.06 -0.04 7.38 7.22 1cyeA1 PHE 30 HZ 0.22 0.05 -0.09 -0.04 7.32 7.46 1cyeA1 ASN 31 H 0.10 0.57 0.41 -0.55 8.53 9.07 1cyeA1 ASN 31 HD21 -0.02 0.50 -0.08 -0.04 7.03 7.39 1cyeA1 ASN 31 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61 1cyeA1 ASN 31 HA 0.07 0.04 0.23 -0.75 4.76 4.36 1cyeA1 ASN 31 HB2 0.04 0.09 0.18 -0.04 2.88 3.15 1cyeA1 ASN 31 HB3 0.04 -0.06 0.19 -0.04 2.79 2.91 1cyeA1 ASN 32 H 0.23 0.21 -0.67 -0.55 8.53 7.76 1cyeA1 ASN 32 HD21 0.05 0.17 -0.16 -0.04 7.03 7.05 1cyeA1 ASN 32 HD22 0.03 -0.01 -0.14 -0.04 7.74 7.58 1cyeA1 ASN 32 HA 0.10 0.15 0.84 -0.75 4.76 5.09 1cyeA1 ASN 32 HB2 0.14 0.14 -0.15 -0.04 2.88 2.98 1cyeA1 ASN 32 HB3 0.06 -0.05 -0.10 -0.04 2.79 2.66 1cyeA1 VAL 33 H 0.12 0.29 0.03 -0.55 8.24 8.14 1cyeA1 VAL 33 HA 0.25 0.19 0.89 -0.75 4.13 4.71 1cyeA1 VAL 33 HB 0.14 0.09 -0.09 -0.04 2.12 2.22 1cyeA1 VAL 33 HG13 0.07 0.00 -0.02 -0.04 0.97 0.98 1cyeA1 VAL 33 HG23 0.08 -0.02 -0.06 -0.04 0.95 0.91 1cyeA1 GLU 34 H 0.24 0.88 0.41 -0.55 8.60 9.58 1cyeA1 GLU 34 HA 0.13 0.12 0.77 -0.75 4.29 4.55 1cyeA1 GLU 34 HB2 0.52 0.02 -0.01 -0.04 2.09 2.58 1cyeA1 GLU 34 HB3 0.23 -0.02 0.03 -0.04 1.99 2.20 1cyeA1 GLU 34 HG2 0.17 0.03 -0.07 -0.04 2.34 2.43 1cyeA1 GLU 34 HG3 0.12 0.04 -0.01 -0.04 2.34 2.45 1cyeA1 GLU 35 H 0.09 0.20 0.16 -0.55 8.60 8.50 1cyeA1 GLU 35 HA 0.06 0.21 1.10 -0.75 4.29 4.90 1cyeA1 GLU 35 HB2 0.05 -0.04 0.08 -0.04 2.09 2.14 1cyeA1 GLU 35 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 1cyeA1 GLU 35 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 1cyeA1 GLU 35 HG3 0.07 -0.07 -0.62 -0.04 2.34 1.67 1cyeA1 ALA 36 H 0.03 0.83 0.33 -0.55 8.40 9.04 1cyeA1 ALA 36 HA 0.01 0.12 0.57 -0.75 4.34 4.28 1cyeA1 ALA 36 HB3 -0.02 -0.01 -0.17 -0.04 1.41 1.17 1cyeA1 GLU 37 H 0.00 0.07 0.09 -0.55 8.60 8.21 1cyeA1 GLU 37 HA 0.03 0.34 0.66 -0.75 4.29 4.56 1cyeA1 GLU 37 HB2 0.00 -0.06 0.11 -0.04 2.09 2.10 1cyeA1 GLU 37 HB3 0.01 0.01 -0.06 -0.04 1.99 1.90 1cyeA1 GLU 37 HG2 0.01 0.15 -0.13 -0.04 2.34 2.33 1cyeA1 GLU 37 HG3 0.01 -0.03 -0.13 -0.04 2.34 2.15 1cyeA1 ASP 38 H -0.00 0.07 0.13 -0.55 8.40 8.05 1cyeA1 ASP 38 HA 0.00 0.24 0.84 -0.75 4.63 4.95 1cyeA1 ASP 38 HB2 -0.01 0.34 0.13 -0.04 2.71 3.13 1cyeA1 ASP 38 HB3 0.00 0.02 -0.07 -0.04 2.70 2.61 1cyeA1 GLY 39 H -0.03 0.58 0.20 -0.55 8.43 8.64 1cyeA1 GLY 39 HA2 -0.04 0.06 0.11 -0.51 4.01 3.63 1cyeA1 GLY 39 HA3 -0.04 0.10 0.35 -0.51 4.01 3.91 1cyeA1 VAL 40 H -0.02 0.10 -0.03 -0.55 8.24 7.74 1cyeA1 VAL 40 HA -0.02 0.11 0.27 -0.75 4.13 3.73 1cyeA1 VAL 40 HB -0.01 -0.07 0.12 -0.04 2.12 2.12 1cyeA1 VAL 40 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 1cyeA1 VAL 40 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1cyeA1 ASP 41 H -0.01 0.06 -0.09 -0.55 8.40 7.81 1cyeA1 ASP 41 HA -0.01 0.07 0.30 -0.75 4.63 4.23 1cyeA1 ASP 41 HB2 -0.01 -0.00 0.14 -0.04 2.71 2.80 1cyeA1 ASP 41 HB3 -0.01 -0.01 0.20 -0.04 2.70 2.83 1cyeA1 ALA 42 H -0.03 0.43 -0.35 -0.55 8.40 7.90 1cyeA1 ALA 42 HA -0.07 -0.01 0.22 -0.75 4.34 3.73 1cyeA1 ALA 42 HB3 -0.05 0.04 -0.10 -0.04 1.41 1.26 1cyeA1 LEU 43 H -0.04 0.54 -0.06 -0.55 8.37 8.25 1cyeA1 LEU 43 HA -0.04 0.03 0.19 -0.75 4.35 3.77 1cyeA1 LEU 43 HB2 -0.03 0.10 0.21 -0.04 1.64 1.88 1cyeA1 LEU 43 HB3 -0.02 0.00 0.06 -0.04 1.64 1.64 1cyeA1 LEU 43 HG -0.04 0.01 0.00 -0.04 1.64 1.57 1cyeA1 LEU 43 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1cyeA1 LEU 43 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 1cyeA1 ASN 44 H -0.02 0.43 -0.11 -0.55 8.53 8.28 1cyeA1 ASN 44 HD21 -0.00 -0.06 -0.08 -0.04 7.03 6.84 1cyeA1 ASN 44 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.59 1cyeA1 ASN 44 HA 0.00 -0.00 0.13 -0.75 4.76 4.13 1cyeA1 ASN 44 HB2 -0.00 0.12 0.15 -0.04 2.88 3.10 1cyeA1 ASN 44 HB3 0.01 -0.01 0.03 -0.04 2.79 2.78 1cyeA1 LYS 45 H -0.02 0.42 -0.06 -0.55 8.42 8.21 1cyeA1 LYS 45 HA 0.06 -0.02 0.33 -0.75 4.32 3.94 1cyeA1 LYS 45 HB2 -0.09 0.12 0.19 -0.04 1.87 2.04 1cyeA1 LYS 45 HB3 -0.09 -0.04 0.00 -0.04 1.79 1.62 1cyeA1 LYS 45 HG2 0.05 -0.02 0.03 -0.04 1.46 1.48 1cyeA1 LYS 45 HG3 0.01 -0.00 0.08 -0.04 1.46 1.51 1cyeA1 LYS 45 HD2 -0.02 -0.10 -0.14 -0.04 1.69 1.39 1cyeA1 LYS 45 HD3 0.01 0.01 -0.13 -0.04 1.68 1.53 1cyeA1 LYS 45 HE2 0.02 -0.05 0.03 -0.04 2.99 2.94 1cyeA1 LYS 45 HE3 0.02 -0.04 0.12 -0.04 2.99 3.04 1cyeA1 LEU 46 H -0.13 0.73 0.03 -0.55 8.37 8.46 1cyeA1 LEU 46 HA -0.16 -0.03 0.23 -0.75 4.35 3.64 1cyeA1 LEU 46 HB2 -0.08 0.13 0.09 -0.04 1.64 1.73 1cyeA1 LEU 46 HB3 -0.05 -0.01 0.00 -0.04 1.64 1.54 1cyeA1 LEU 46 HG -0.39 -0.06 -0.02 -0.04 1.64 1.13 1cyeA1 LEU 46 HD13 -0.10 -0.03 -0.24 -0.04 0.93 0.51 1cyeA1 LEU 46 HD23 -0.23 -0.00 -0.09 -0.04 0.89 0.52 1cyeA1 GLN 47 H 0.01 0.55 -0.24 -0.55 8.47 8.25 1cyeA1 GLN 47 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.92 1cyeA1 GLN 47 HE22 -0.00 -0.06 -0.05 -0.04 7.69 7.54 1cyeA1 GLN 47 HA 0.03 -0.02 0.24 -0.75 4.36 3.85 1cyeA1 GLN 47 HB2 0.02 0.24 0.07 -0.04 2.15 2.44 1cyeA1 GLN 47 HB3 0.02 -0.09 0.02 -0.04 2.02 1.92 1cyeA1 GLN 47 HG2 0.00 -0.05 -0.01 -0.04 2.40 2.30 1cyeA1 GLN 47 HG3 -0.00 0.30 -0.07 -0.04 2.39 2.58 1cyeA1 ALA 48 H 0.10 0.48 -0.19 -0.55 8.40 8.24 1cyeA1 ALA 48 HA 0.05 -0.03 0.48 -0.75 4.34 4.08 1cyeA1 ALA 48 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 1cyeA1 GLY 49 H 0.15 0.41 -0.19 -0.55 8.43 8.26 1cyeA1 GLY 49 HA2 0.07 0.09 0.22 -0.51 4.01 3.87 1cyeA1 GLY 49 HA3 0.02 0.09 0.72 -0.51 4.01 4.33 1cyeA1 GLY 50 H -0.02 0.15 0.08 -0.55 8.43 8.09 1cyeA1 GLY 50 HA2 -0.08 0.00 0.34 -0.51 4.01 3.75 1cyeA1 GLY 50 HA3 -0.21 0.06 0.22 -0.51 4.01 3.57 1cyeA1 TYR 51 H -0.04 0.48 -0.31 -0.55 8.29 7.87 1cyeA1 TYR 51 HA -0.01 -0.02 0.50 -0.75 4.56 4.28 1cyeA1 TYR 51 HB2 0.01 0.03 -0.02 -0.04 3.06 3.05 1cyeA1 TYR 51 HB3 0.03 0.01 -0.08 -0.04 2.98 2.89 1cyeA1 TYR 51 HD2 0.03 0.06 -0.22 -0.04 7.15 6.99 1cyeA1 TYR 51 HE2 0.04 0.08 -0.19 -0.04 6.85 6.74 1cyeA1 GLY 52 H 0.05 0.47 0.30 -0.55 8.43 8.70 1cyeA1 GLY 52 HA2 0.03 0.18 0.72 -0.51 4.01 4.43 1cyeA1 GLY 52 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.78 1cyeA1 PHE 53 H 0.14 0.18 0.03 -0.55 8.34 8.13 1cyeA1 PHE 53 HA -0.02 0.22 0.40 -0.75 4.62 4.46 1cyeA1 PHE 53 HB2 -0.42 0.06 -0.44 -0.04 3.15 2.32 1cyeA1 PHE 53 HB3 -0.23 -0.16 -0.19 -0.04 3.06 2.45 1cyeA1 PHE 53 HD2 0.09 0.03 -0.21 -0.04 7.28 7.14 1cyeA1 PHE 53 HE2 -0.05 -0.04 -0.14 -0.04 7.38 7.11 1cyeA1 PHE 53 HZ -0.10 -0.04 -0.21 -0.04 7.32 6.94 1cyeA1 VAL 54 H 0.11 0.89 0.24 -0.55 8.24 8.93 1cyeA1 VAL 54 HA 0.16 0.11 0.92 -0.75 4.13 4.57 1cyeA1 VAL 54 HB 0.02 0.00 0.04 -0.04 2.12 2.14 1cyeA1 VAL 54 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.70 1cyeA1 VAL 54 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.68 1cyeA1 ILE 55 H 0.17 0.72 0.17 -0.55 8.25 8.76 1cyeA1 ILE 55 HA 0.17 0.23 0.90 -0.75 4.18 4.73 1cyeA1 ILE 55 HB 0.12 -0.02 0.05 -0.04 1.89 2.01 1cyeA1 ILE 55 HG12 0.17 0.02 -0.10 -0.04 1.49 1.53 1cyeA1 ILE 55 HG13 0.35 -0.02 -0.45 -0.04 1.21 1.05 1cyeA1 ILE 55 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.83 1cyeA1 ILE 55 HD13 -0.23 0.00 -0.16 -0.04 0.88 0.46 1cyeA1 SER 56 H 0.08 0.64 0.25 -0.55 8.46 8.88 1cyeA1 SER 56 HA 0.05 0.26 1.19 -0.75 4.49 5.24 1cyeA1 SER 56 HB2 0.00 0.03 -0.13 -0.04 3.95 3.82 1cyeA1 SER 56 HB3 -0.01 0.00 -0.04 -0.04 3.93 3.85 1cyeA1 ASP 57 H 0.06 0.72 0.33 -0.55 8.40 8.97 1cyeA1 ASP 57 HA 0.15 0.23 0.60 -0.75 4.63 4.85 1cyeA1 ASP 57 HB2 0.11 0.07 0.24 -0.04 2.71 3.09 1cyeA1 ASP 57 HB3 0.09 -0.02 0.16 -0.04 2.70 2.88 1cyeA1 TRP 58 H 0.32 0.81 0.36 -0.55 7.97 8.91 1cyeA1 TRP 58 HE1 -0.01 0.04 0.03 -0.04 10.20 10.22 1cyeA1 TRP 58 HA 0.02 -0.08 0.45 -0.75 4.62 4.25 1cyeA1 TRP 58 HB2 0.02 0.14 0.16 -0.04 3.23 3.51 1cyeA1 TRP 58 HB3 0.02 -0.11 0.29 -0.04 3.23 3.38 1cyeA1 TRP 58 HD1 0.00 0.02 -0.06 -0.04 7.22 7.14 1cyeA1 TRP 58 HE3 0.01 0.02 -0.13 -0.04 7.59 7.46 1cyeA1 TRP 58 HZ2 -0.03 0.02 0.03 -0.04 7.44 7.42 1cyeA1 TRP 58 HZ3 -0.02 0.07 -0.02 -0.04 7.13 7.13 1cyeA1 TRP 58 HH2 -0.05 0.10 0.04 -0.04 7.19 7.24 1cyeA1 ASN 59 H 0.24 0.11 -0.01 -0.55 8.53 8.32 1cyeA1 ASN 59 HD21 0.11 0.04 0.15 -0.04 7.03 7.29 1cyeA1 ASN 59 HD22 0.10 0.00 0.07 -0.04 7.74 7.86 1cyeA1 ASN 59 HA 0.14 0.10 0.41 -0.75 4.76 4.65 1cyeA1 ASN 59 HB2 0.11 0.07 0.09 -0.04 2.88 3.11 1cyeA1 ASN 59 HB3 0.16 -0.00 0.08 -0.04 2.79 2.98 1cyeA1 MET 60 H 0.02 0.28 0.38 -0.55 8.47 8.61 1cyeA1 MET 60 HA 0.04 0.17 0.84 -0.75 4.52 4.83 1cyeA1 MET 60 HB2 -0.02 -0.11 0.27 -0.04 2.15 2.25 1cyeA1 MET 60 HB3 -0.01 0.01 0.18 -0.04 2.03 2.17 1cyeA1 MET 60 HG2 0.04 0.02 0.09 -0.04 2.63 2.74 1cyeA1 MET 60 HG3 0.05 -0.05 -0.25 -0.04 2.56 2.27 1cyeA1 MET 60 HE3 -0.04 -0.01 -0.09 -0.04 2.10 1.91 1cyeA1 PRO 61 HA 0.01 0.06 0.41 -0.51 4.44 4.42 1cyeA1 PRO 61 HB2 0.01 -0.01 0.00 -0.04 2.28 2.23 1cyeA1 PRO 61 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1cyeA1 PRO 61 HG2 0.02 0.07 0.08 -0.04 2.03 2.15 1cyeA1 PRO 61 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 1cyeA1 PRO 61 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 1cyeA1 PRO 61 HD3 0.05 0.23 0.28 -0.04 3.65 4.16 1cyeA1 ASN 62 H 0.00 0.17 0.08 -0.55 8.53 8.24 1cyeA1 ASN 62 HD21 -0.00 0.04 0.03 -0.04 7.03 7.05 1cyeA1 ASN 62 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 1cyeA1 ASN 62 HA -0.01 0.06 0.40 -0.75 4.76 4.46 1cyeA1 ASN 62 HB2 -0.01 -0.02 0.21 -0.04 2.88 3.02 1cyeA1 ASN 62 HB3 -0.01 0.05 0.06 -0.04 2.79 2.85 1cyeA1 MET 63 H -0.02 0.61 0.09 -0.55 8.47 8.61 1cyeA1 MET 63 HA -0.04 0.13 0.80 -0.75 4.52 4.66 1cyeA1 MET 63 HB2 -0.03 0.06 -0.05 -0.04 2.15 2.09 1cyeA1 MET 63 HB3 -0.03 -0.29 0.25 -0.04 2.03 1.91 1cyeA1 MET 63 HG2 -0.07 0.04 -0.10 -0.04 2.63 2.46 1cyeA1 MET 63 HG3 -0.05 0.07 -0.02 -0.04 2.56 2.51 1cyeA1 MET 63 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.98 1cyeA1 ASP 64 H -0.07 0.14 0.08 -0.55 8.40 8.01 1cyeA1 ASP 64 HA -0.07 0.13 0.85 -0.75 4.63 4.79 1cyeA1 ASP 64 HB2 -0.14 0.27 0.35 -0.04 2.71 3.14 1cyeA1 ASP 64 HB3 -0.05 0.11 0.19 -0.04 2.70 2.90 1cyeA1 GLY 65 H -0.21 0.58 0.34 -0.55 8.43 8.60 1cyeA1 GLY 65 HA2 -0.17 0.05 0.09 -0.51 4.01 3.47 1cyeA1 GLY 65 HA3 -0.32 0.04 0.11 -0.51 4.01 3.32 1cyeA1 LEU 66 H -0.98 0.08 -0.04 -0.55 8.37 6.88 1cyeA1 LEU 66 HA -0.52 0.13 0.26 -0.75 4.35 3.47 1cyeA1 LEU 66 HB2 -1.57 -0.03 0.09 -0.04 1.64 0.08 1cyeA1 LEU 66 HB3 -0.53 -0.04 0.08 -0.04 1.64 1.11 1cyeA1 LEU 66 HG -0.18 0.05 -0.14 -0.04 1.64 1.33 1cyeA1 LEU 66 HD13 -0.10 0.03 -0.09 -0.04 0.93 0.73 1cyeA1 LEU 66 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.93 1cyeA1 GLU 67 H -0.26 0.05 -0.24 -0.55 8.60 7.61 1cyeA1 GLU 67 HA -0.11 0.09 0.35 -0.75 4.29 3.87 1cyeA1 GLU 67 HB2 -0.11 0.04 0.13 -0.04 2.09 2.11 1cyeA1 GLU 67 HB3 -0.08 0.03 0.02 -0.04 1.99 1.92 1cyeA1 GLU 67 HG2 -0.07 0.07 0.04 -0.04 2.34 2.34 1cyeA1 GLU 67 HG3 -0.11 -0.08 0.05 -0.04 2.34 2.15 1cyeA1 LEU 68 H -0.15 0.57 -0.16 -0.55 8.37 8.08 1cyeA1 LEU 68 HA -0.07 -0.03 0.30 -0.75 4.35 3.80 1cyeA1 LEU 68 HB2 -0.08 -0.13 -0.07 -0.04 1.64 1.32 1cyeA1 LEU 68 HB3 -0.11 0.18 -0.00 -0.04 1.64 1.67 1cyeA1 LEU 68 HG -0.06 0.09 -0.31 -0.04 1.64 1.32 1cyeA1 LEU 68 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1cyeA1 LEU 68 HD23 -0.05 -0.04 -0.18 -0.04 0.89 0.59 1cyeA1 LEU 69 H -0.15 0.52 -0.21 -0.55 8.37 7.98 1cyeA1 LEU 69 HA -0.07 0.02 0.32 -0.75 4.35 3.86 1cyeA1 LEU 69 HB2 -0.12 -0.10 -0.02 -0.04 1.64 1.36 1cyeA1 LEU 69 HB3 -0.16 0.19 0.17 -0.04 1.64 1.80 1cyeA1 LEU 69 HG -0.07 0.25 -0.14 -0.04 1.64 1.64 1cyeA1 LEU 69 HD13 -0.04 -0.06 -0.23 -0.04 0.93 0.55 1cyeA1 LEU 69 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1cyeA1 LYS 70 H -0.09 0.31 -0.19 -0.55 8.42 7.89 1cyeA1 LYS 70 HA -0.05 0.14 0.16 -0.75 4.32 3.83 1cyeA1 LYS 70 HB2 -0.06 0.11 0.18 -0.04 1.87 2.06 1cyeA1 LYS 70 HB3 -0.04 -0.05 0.00 -0.04 1.79 1.66 1cyeA1 LYS 70 HG2 -0.05 0.04 0.06 -0.04 1.46 1.47 1cyeA1 LYS 70 HG3 -0.08 0.20 0.12 -0.04 1.46 1.66 1cyeA1 LYS 70 HD2 -0.06 -0.08 0.01 -0.04 1.69 1.53 1cyeA1 LYS 70 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.59 1cyeA1 LYS 70 HE2 -0.06 -0.05 -0.11 -0.04 2.99 2.73 1cyeA1 LYS 70 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.80 1cyeA1 THR 71 H -0.06 0.41 -0.13 -0.55 8.28 7.96 1cyeA1 THR 71 HA -0.03 -0.02 0.32 -0.75 4.39 3.91 1cyeA1 THR 71 HB -0.03 -0.04 0.05 -0.04 4.32 4.26 1cyeA1 THR 71 HG23 -0.04 0.00 -0.02 -0.04 1.22 1.12 1cyeA1 ILE 72 H -0.05 0.54 -0.23 -0.55 8.25 7.96 1cyeA1 ILE 72 HA -0.03 -0.05 0.21 -0.75 4.18 3.55 1cyeA1 ILE 72 HB -0.05 0.17 0.17 -0.04 1.89 2.14 1cyeA1 ILE 72 HG12 -0.04 -0.05 -0.08 -0.04 1.49 1.27 1cyeA1 ILE 72 HG13 -0.05 -0.04 -0.02 -0.04 1.21 1.07 1cyeA1 ILE 72 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 1cyeA1 ILE 72 HD13 -0.05 -0.04 -0.22 -0.04 0.88 0.53 1cyeA1 ARG 73 H -0.04 0.62 0.02 -0.55 8.46 8.52 1cyeA1 ARG 73 HA -0.03 0.10 0.17 -0.75 4.34 3.82 1cyeA1 ARG 73 HB2 -0.04 0.08 0.07 -0.04 1.90 1.97 1cyeA1 ARG 73 HB3 -0.03 -0.08 -0.06 -0.04 1.80 1.59 1cyeA1 ARG 73 HG2 -0.03 0.06 0.09 -0.04 1.67 1.75 1cyeA1 ARG 73 HG3 -0.03 0.02 0.08 -0.04 1.67 1.70 1cyeA1 ARG 73 HD2 -0.04 -0.07 -0.04 -0.04 3.22 3.03 1cyeA1 ARG 73 HD3 -0.05 -0.00 0.02 -0.04 3.22 3.15 1cyeA1 ALA 74 H -0.03 0.45 -0.35 -0.55 8.40 7.92 1cyeA1 ALA 74 HA -0.02 0.13 0.89 -0.75 4.34 4.59 1cyeA1 ALA 74 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 1cyeA1 ASP 75 H -0.02 0.63 -0.02 -0.55 8.40 8.45 1cyeA1 ASP 75 HA -0.01 0.01 0.36 -0.75 4.63 4.23 1cyeA1 ASP 75 HB2 -0.02 0.34 0.18 -0.04 2.71 3.17 1cyeA1 ASP 75 HB3 -0.01 -0.01 0.23 -0.04 2.70 2.86 1cyeA1 GLY 76 H -0.01 0.66 0.08 -0.55 8.43 8.61 1cyeA1 GLY 76 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 1cyeA1 GLY 76 HA3 -0.01 -0.04 0.40 -0.51 4.01 3.86 1cyeA1 ALA 77 H -0.00 0.13 0.31 -0.55 8.40 8.29 1cyeA1 ALA 77 HA -0.00 0.05 0.44 -0.75 4.34 4.08 1cyeA1 ALA 77 HB3 0.00 0.01 0.14 -0.04 1.41 1.51 1cyeA1 MET 78 H -0.00 0.62 -0.05 -0.55 8.47 8.49 1cyeA1 MET 78 HA 0.00 0.07 0.33 -0.75 4.52 4.17 1cyeA1 MET 78 HB2 -0.01 0.13 0.14 -0.04 2.15 2.37 1cyeA1 MET 78 HB3 -0.01 -0.07 0.07 -0.04 2.03 1.98 1cyeA1 MET 78 HG2 0.01 0.03 -0.08 -0.04 2.63 2.55 1cyeA1 MET 78 HG3 0.01 -0.04 -0.02 -0.04 2.56 2.46 1cyeA1 MET 78 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.96 1cyeA1 SER 79 H -0.01 0.22 -0.82 -0.55 8.46 7.30 1cyeA1 SER 79 HA -0.02 0.04 -0.16 -0.75 4.49 3.60 1cyeA1 SER 79 HB2 -0.01 0.07 -0.11 -0.04 3.95 3.85 1cyeA1 SER 79 HB3 -0.02 0.06 -0.00 -0.04 3.93 3.93 1cyeA1 ALA 80 H -0.02 0.18 -0.57 -0.55 8.40 7.44 1cyeA1 ALA 80 HA -0.03 0.16 0.71 -0.75 4.34 4.43 1cyeA1 ALA 80 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 1cyeA1 LEU 81 H -0.04 0.51 -0.17 -0.55 8.37 8.13 1cyeA1 LEU 81 HA -0.05 0.15 0.38 -0.75 4.35 4.07 1cyeA1 LEU 81 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 1cyeA1 LEU 81 HB3 -0.02 -0.11 -0.20 -0.04 1.64 1.26 1cyeA1 LEU 81 HG -0.00 0.03 -0.02 -0.04 1.64 1.61 1cyeA1 LEU 81 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.79 1cyeA1 LEU 81 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 1cyeA1 PRO 82 HA -0.25 0.04 0.35 -0.51 4.44 4.07 1cyeA1 PRO 82 HB2 -1.26 -0.09 -0.11 -0.04 2.28 0.78 1cyeA1 PRO 82 HB3 -0.37 0.06 0.08 -0.04 2.02 1.75 1cyeA1 PRO 82 HG2 -0.47 0.01 0.20 -0.04 2.03 1.73 1cyeA1 PRO 82 HG3 -0.16 0.05 0.11 -0.04 2.03 2.00 1cyeA1 PRO 82 HD2 -0.10 0.04 0.07 -0.04 3.68 3.65 1cyeA1 PRO 82 HD3 -0.11 0.33 0.28 -0.04 3.65 4.12 1cyeA1 VAL 83 H -0.22 0.12 0.25 -0.55 8.24 7.84 1cyeA1 VAL 83 HA -0.09 0.32 1.01 -0.75 4.13 4.62 1cyeA1 VAL 83 HB -0.05 -0.13 0.09 -0.04 2.12 1.99 1cyeA1 VAL 83 HG13 -0.01 -0.04 -0.25 -0.04 0.97 0.63 1cyeA1 VAL 83 HG23 -0.07 0.06 -0.12 -0.04 0.95 0.78 1cyeA1 LEU 84 H 0.13 0.83 0.32 -0.55 8.37 9.10 1cyeA1 LEU 84 HA 0.07 0.26 0.69 -0.75 4.35 4.62 1cyeA1 LEU 84 HB2 0.44 0.06 -0.15 -0.04 1.64 1.96 1cyeA1 LEU 84 HB3 0.30 -0.02 0.15 -0.04 1.64 2.02 1cyeA1 LEU 84 HG -0.04 -0.08 -0.30 -0.04 1.64 1.18 1cyeA1 LEU 84 HD13 -0.05 0.02 -0.39 -0.04 0.93 0.48 1cyeA1 LEU 84 HD23 -0.06 -0.00 -0.14 -0.04 0.89 0.64 1cyeA1 MET 85 H 0.13 0.72 0.29 -0.55 8.47 9.06 1cyeA1 MET 85 HA 0.14 0.22 0.87 -0.75 4.52 4.99 1cyeA1 MET 85 HB2 0.34 0.07 0.22 -0.04 2.15 2.74 1cyeA1 MET 85 HB3 0.57 -0.11 -0.01 -0.04 2.03 2.44 1cyeA1 MET 85 HG2 0.09 0.05 -0.12 -0.04 2.63 2.61 1cyeA1 MET 85 HG3 0.22 0.01 -0.02 -0.04 2.56 2.73 1cyeA1 MET 85 HE3 -0.07 0.02 -0.15 -0.04 2.10 1.85 1cyeA1 VAL 86 H 0.13 0.80 0.17 -0.55 8.24 8.79 1cyeA1 VAL 86 HA -0.02 0.37 0.82 -0.75 4.13 4.55 1cyeA1 VAL 86 HB 0.12 -0.16 -0.02 -0.04 2.12 2.02 1cyeA1 VAL 86 HG13 0.10 0.01 -0.19 -0.04 0.97 0.85 1cyeA1 VAL 86 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 1cyeA1 THR 87 H 0.10 0.66 0.22 -0.55 8.28 8.71 1cyeA1 THR 87 HA 0.20 -0.05 0.75 -0.75 4.39 4.54 1cyeA1 THR 87 HB -0.31 0.01 0.04 -0.04 4.32 4.02 1cyeA1 THR 87 HG23 0.01 0.05 -0.15 -0.04 1.22 1.09 1cyeA1 ALA 88 H 0.06 0.07 0.22 -0.55 8.40 8.20 1cyeA1 ALA 88 HA 0.04 0.12 0.73 -0.75 4.34 4.48 1cyeA1 ALA 88 HB3 0.03 0.00 0.15 -0.04 1.41 1.55 1cyeA1 GLU 89 H -0.11 0.10 0.04 -0.55 8.60 8.08 1cyeA1 GLU 89 HA -0.05 0.21 0.70 -0.75 4.29 4.40 1cyeA1 GLU 89 HB2 -0.05 0.03 -0.14 -0.04 2.09 1.89 1cyeA1 GLU 89 HB3 -0.10 -0.06 0.04 -0.04 1.99 1.82 1cyeA1 GLU 89 HG2 -0.05 -0.00 -0.05 -0.04 2.34 2.19 1cyeA1 GLU 89 HG3 -0.08 0.01 -0.21 -0.04 2.34 2.03 1cyeA1 ALA 90 H -0.05 0.26 0.03 -0.55 8.40 8.10 1cyeA1 ALA 90 HA -0.23 0.08 0.89 -0.75 4.34 4.33 1cyeA1 ALA 90 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 1cyeA1 LYS 91 H -0.25 0.22 0.15 -0.55 8.42 7.98 1cyeA1 LYS 91 HA -0.10 0.21 0.44 -0.75 4.32 4.13 1cyeA1 LYS 91 HB2 -0.09 0.00 0.10 -0.04 1.87 1.84 1cyeA1 LYS 91 HB3 -0.09 0.14 -0.00 -0.04 1.79 1.79 1cyeA1 LYS 91 HG2 -0.15 -0.26 -0.12 -0.04 1.46 0.89 1cyeA1 LYS 91 HG3 -0.10 0.09 -0.03 -0.04 1.46 1.38 1cyeA1 LYS 91 HD2 -0.13 0.08 -0.17 -0.04 1.69 1.42 1cyeA1 LYS 91 HD3 -0.23 -0.01 -0.10 -0.04 1.68 1.31 1cyeA1 LYS 91 HE2 -0.20 -0.13 0.04 -0.04 2.99 2.66 1cyeA1 LYS 91 HE3 -0.11 0.06 -0.01 -0.04 2.99 2.89 1cyeA1 LYS 92 H -0.08 0.24 0.07 -0.55 8.42 8.09 1cyeA1 LYS 92 HA -0.12 0.07 0.24 -0.75 4.32 3.76 1cyeA1 LYS 92 HB2 -0.06 -0.01 0.16 -0.04 1.87 1.93 1cyeA1 LYS 92 HB3 -0.05 0.08 0.08 -0.04 1.79 1.86 1cyeA1 LYS 92 HG2 -0.05 0.04 0.05 -0.04 1.46 1.47 1cyeA1 LYS 92 HG3 -0.05 -0.03 0.09 -0.04 1.46 1.43 1cyeA1 LYS 92 HD2 -0.03 0.00 0.04 -0.04 1.69 1.67 1cyeA1 LYS 92 HD3 -0.03 0.04 0.03 -0.04 1.68 1.68 1cyeA1 LYS 92 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1cyeA1 LYS 92 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 1cyeA1 GLU 93 H -0.09 0.07 -0.23 -0.55 8.60 7.79 1cyeA1 GLU 93 HA -0.05 0.09 0.19 -0.75 4.29 3.76 1cyeA1 GLU 93 HB2 -0.09 -0.07 0.12 -0.04 2.09 2.01 1cyeA1 GLU 93 HB3 -0.04 0.07 0.06 -0.04 1.99 2.03 1cyeA1 GLU 93 HG2 -0.03 0.07 0.03 -0.04 2.34 2.36 1cyeA1 GLU 93 HG3 -0.04 0.02 0.04 -0.04 2.34 2.32 1cyeA1 ASN 94 H -0.22 0.14 0.02 -0.55 8.53 7.93 1cyeA1 ASN 94 HD21 -1.43 -0.10 0.10 -0.04 7.03 5.55 1cyeA1 ASN 94 HD22 -0.60 0.54 0.27 -0.04 7.74 7.90 1cyeA1 ASN 94 HA -0.10 0.06 0.24 -0.75 4.76 4.20 1cyeA1 ASN 94 HB2 -1.35 -0.01 0.13 -0.04 2.88 1.61 1cyeA1 ASN 94 HB3 -0.44 -0.01 0.12 -0.04 2.79 2.42 1cyeA1 ILE 95 H -0.32 0.39 -0.21 -0.55 8.25 7.57 1cyeA1 ILE 95 HA -0.57 0.01 0.33 -0.75 4.18 3.20 1cyeA1 ILE 95 HB -0.26 0.09 0.04 -0.04 1.89 1.71 1cyeA1 ILE 95 HG12 -1.43 0.03 -0.07 -0.04 1.49 -0.02 1cyeA1 ILE 95 HG13 -0.54 -0.08 -0.05 -0.04 1.21 0.49 1cyeA1 ILE 95 HG23 -0.28 0.02 -0.10 -0.04 0.93 0.52 1cyeA1 ILE 95 HD13 -0.18 -0.04 -0.31 -0.04 0.88 0.31 1cyeA1 ILE 96 H -0.12 0.62 0.03 -0.55 8.25 8.23 1cyeA1 ILE 96 HA -0.03 0.03 0.27 -0.75 4.18 3.71 1cyeA1 ILE 96 HB -0.03 0.08 0.16 -0.04 1.89 2.05 1cyeA1 ILE 96 HG12 -0.03 0.00 0.03 -0.04 1.49 1.45 1cyeA1 ILE 96 HG13 -0.06 -0.02 0.11 -0.04 1.21 1.20 1cyeA1 ILE 96 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1cyeA1 ILE 96 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 1cyeA1 ALA 97 H -0.00 0.46 -0.10 -0.55 8.40 8.22 1cyeA1 ALA 97 HA 0.06 0.01 0.19 -0.75 4.34 3.85 1cyeA1 ALA 97 HB3 0.17 0.01 0.09 -0.04 1.41 1.64 1cyeA1 ALA 98 H 0.19 0.57 -0.15 -0.55 8.40 8.47 1cyeA1 ALA 98 HA 0.21 -0.07 0.27 -0.75 4.34 4.00 1cyeA1 ALA 98 HB3 0.33 0.03 0.13 -0.04 1.41 1.86 1cyeA1 ALA 99 H 0.06 0.45 -0.02 -0.55 8.40 8.34 1cyeA1 ALA 99 HA 0.05 0.21 0.27 -0.75 4.34 4.11 1cyeA1 ALA 99 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 1cyeA1 GLN 100 H 0.03 0.58 -0.07 -0.55 8.47 8.47 1cyeA1 GLN 100 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1cyeA1 GLN 100 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.56 1cyeA1 GLN 100 HA 0.01 -0.01 0.21 -0.75 4.36 3.82 1cyeA1 GLN 100 HB2 0.03 0.12 0.09 -0.04 2.15 2.35 1cyeA1 GLN 100 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 1cyeA1 GLN 100 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 1cyeA1 GLN 100 HG3 0.01 0.19 0.01 -0.04 2.39 2.57 1cyeA1 ALA 101 H 0.02 0.44 -0.17 -0.55 8.40 8.15 1cyeA1 ALA 101 HA -0.01 0.09 0.60 -0.75 4.34 4.26 1cyeA1 ALA 101 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.41 1cyeA1 GLY 102 H 0.00 0.51 -0.32 -0.55 8.43 8.08 1cyeA1 GLY 102 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1cyeA1 GLY 102 HA3 -0.02 0.14 0.71 -0.51 4.01 4.33 1cyeA1 ALA 103 H 0.01 0.44 -0.05 -0.55 8.40 8.26 1cyeA1 ALA 103 HA -0.01 -0.04 0.42 -0.75 4.34 3.96 1cyeA1 ALA 103 HB3 0.09 -0.05 -0.13 -0.04 1.41 1.28 1cyeA1 SER 104 H -0.06 0.09 0.40 -0.55 8.46 8.35 1cyeA1 SER 104 HA -0.04 0.09 0.35 -0.75 4.49 4.15 1cyeA1 SER 104 HB2 -0.16 0.01 -0.09 -0.04 3.95 3.67 1cyeA1 SER 104 HB3 -0.13 0.02 0.08 -0.04 3.93 3.86 1cyeA1 GLY 105 H 0.02 0.42 0.01 -0.55 8.43 8.33 1cyeA1 GLY 105 HA2 0.05 0.05 0.17 -0.51 4.01 3.77 1cyeA1 GLY 105 HA3 -0.04 0.06 0.49 -0.51 4.01 4.02 1cyeA1 TYR 106 H -0.30 0.28 0.16 -0.55 8.29 7.88 1cyeA1 TYR 106 HA 0.01 0.07 0.71 -0.75 4.56 4.59 1cyeA1 TYR 106 HB2 0.04 0.10 0.08 -0.04 3.06 3.23 1cyeA1 TYR 106 HB3 0.07 0.03 -0.10 -0.04 2.98 2.93 1cyeA1 TYR 106 HD2 -0.03 0.02 -0.21 -0.04 7.15 6.88 1cyeA1 TYR 106 HE2 -0.04 0.00 -0.06 -0.04 6.85 6.71 1cyeA1 VAL 107 H -0.06 0.62 0.12 -0.55 8.24 8.37 1cyeA1 VAL 107 HA -0.28 0.09 0.77 -0.75 4.13 3.95 1cyeA1 VAL 107 HB -0.35 0.01 -0.24 -0.04 2.12 1.50 1cyeA1 VAL 107 HG13 -1.06 -0.00 -0.16 -0.04 0.97 -0.29 1cyeA1 VAL 107 HG23 -0.28 0.04 -0.06 -0.04 0.95 0.60 1cyeA1 VAL 108 H -0.05 0.15 0.07 -0.55 8.24 7.87 1cyeA1 VAL 108 HA 0.06 0.19 0.83 -0.75 4.13 4.45 1cyeA1 VAL 108 HB 0.09 -0.08 -0.00 -0.04 2.12 2.08 1cyeA1 VAL 108 HG13 0.04 0.01 -0.07 -0.04 0.97 0.92 1cyeA1 VAL 108 HG23 0.03 0.03 -0.18 -0.04 0.95 0.78 1cyeA1 LYS 109 H 0.10 0.56 0.19 -0.55 8.42 8.72 1cyeA1 LYS 109 HA 0.34 -0.06 0.70 -0.75 4.32 4.54 1cyeA1 LYS 109 HB2 0.10 -0.03 0.10 -0.04 1.87 1.99 1cyeA1 LYS 109 HB3 0.26 -0.03 -0.00 -0.04 1.79 1.97 1cyeA1 LYS 109 HG2 0.08 0.22 0.26 -0.04 1.46 1.98 1cyeA1 LYS 109 HG3 0.04 0.08 0.08 -0.04 1.46 1.61 1cyeA1 LYS 109 HD2 0.02 -0.05 0.04 -0.04 1.69 1.67 1cyeA1 LYS 109 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 1cyeA1 LYS 109 HE2 0.09 -0.06 -0.03 -0.04 2.99 2.94 1cyeA1 LYS 109 HE3 0.15 0.03 -0.10 -0.04 2.99 3.03 1cyeA1 PRO 110 HA 0.02 -0.06 0.46 -0.51 4.44 4.35 1cyeA1 PRO 110 HB2 -0.07 0.06 -0.07 -0.04 2.28 2.16 1cyeA1 PRO 110 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 1cyeA1 PRO 110 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1cyeA1 PRO 110 HG3 -0.03 0.02 0.06 -0.04 2.03 2.05 1cyeA1 PRO 110 HD2 0.01 0.12 0.44 -0.04 3.68 4.21 1cyeA1 PRO 110 HD3 -0.01 0.07 -0.02 -0.04 3.65 3.65 1cyeA1 PHE 111 H -0.23 0.10 0.17 -0.55 8.34 7.83 1cyeA1 PHE 111 HA -0.02 0.15 0.86 -0.75 4.62 4.86 1cyeA1 PHE 111 HB2 -0.02 -0.09 0.05 -0.04 3.15 3.04 1cyeA1 PHE 111 HB3 -0.02 0.32 -0.01 -0.04 3.06 3.32 1cyeA1 PHE 111 HD2 -0.01 0.04 -0.22 -0.04 7.28 7.05 1cyeA1 PHE 111 HE2 -0.01 -0.00 -0.12 -0.04 7.38 7.20 1cyeA1 PHE 111 HZ -0.00 0.00 -0.09 -0.04 7.32 7.19 1cyeA1 THR 112 H 0.11 0.07 0.16 -0.55 8.28 8.06 1cyeA1 THR 112 HA -0.10 0.28 0.80 -0.75 4.39 4.61 1cyeA1 THR 112 HB -0.02 -0.03 0.15 -0.04 4.32 4.39 1cyeA1 THR 112 HG23 -0.02 0.05 -0.07 -0.04 1.22 1.14 1cyeA1 ALA 113 H -0.02 0.21 0.11 -0.55 8.40 8.15 1cyeA1 ALA 113 HA 0.03 0.11 0.31 -0.75 4.34 4.03 1cyeA1 ALA 113 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 1cyeA1 ALA 114 H 0.02 0.06 -0.15 -0.55 8.40 7.79 1cyeA1 ALA 114 HA 0.03 0.13 0.21 -0.75 4.34 3.96 1cyeA1 ALA 114 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1cyeA1 THR 115 H 0.05 -0.02 -0.20 -0.55 8.28 7.56 1cyeA1 THR 115 HA 0.02 0.06 0.20 -0.75 4.39 3.92 1cyeA1 THR 115 HB 0.19 0.08 0.14 -0.04 4.32 4.69 1cyeA1 THR 115 HG23 0.02 0.03 0.06 -0.04 1.22 1.29 1cyeA1 LEU 116 H 0.15 0.56 -0.20 -0.55 8.37 8.34 1cyeA1 LEU 116 HA -0.01 -0.04 0.17 -0.75 4.35 3.71 1cyeA1 LEU 116 HB2 0.24 0.09 -0.01 -0.04 1.64 1.92 1cyeA1 LEU 116 HB3 0.08 0.11 0.04 -0.04 1.64 1.82 1cyeA1 LEU 116 HG 0.17 -0.07 -0.08 -0.04 1.64 1.62 1cyeA1 LEU 116 HD13 0.14 -0.00 -0.11 -0.04 0.93 0.91 1cyeA1 LEU 116 HD23 -0.11 -0.00 -0.10 -0.04 0.89 0.63 1cyeA1 GLU 117 H 0.06 0.63 -0.05 -0.55 8.60 8.69 1cyeA1 GLU 117 HA 0.11 -0.01 0.25 -0.75 4.29 3.88 1cyeA1 GLU 117 HB2 0.08 0.05 0.07 -0.04 2.09 2.25 1cyeA1 GLU 117 HB3 0.05 0.05 0.12 -0.04 1.99 2.18 1cyeA1 GLU 117 HG2 0.11 -0.02 -0.10 -0.04 2.34 2.28 1cyeA1 GLU 117 HG3 0.15 0.02 0.02 -0.04 2.34 2.50 1cyeA1 GLU 118 H 0.02 0.63 -0.10 -0.55 8.60 8.61 1cyeA1 GLU 118 HA 0.01 -0.01 0.37 -0.75 4.29 3.91 1cyeA1 GLU 118 HB2 -0.01 0.14 0.17 -0.04 2.09 2.35 1cyeA1 GLU 118 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 1cyeA1 GLU 118 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.25 1cyeA1 GLU 118 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1cyeA1 LYS 119 H -0.05 0.48 -0.11 -0.55 8.42 8.18 1cyeA1 LYS 119 HA -0.10 -0.02 0.20 -0.75 4.32 3.64 1cyeA1 LYS 119 HB2 -0.10 0.17 0.13 -0.04 1.87 2.04 1cyeA1 LYS 119 HB3 -0.11 -0.08 -0.04 -0.04 1.79 1.51 1cyeA1 LYS 119 HG2 -0.11 0.26 0.06 -0.04 1.46 1.62 1cyeA1 LYS 119 HG3 -0.20 -0.13 -0.13 -0.04 1.46 0.96 1cyeA1 LYS 119 HD2 -0.28 -0.02 -0.02 -0.04 1.69 1.33 1cyeA1 LYS 119 HD3 -0.16 -0.02 -0.02 -0.04 1.68 1.44 1cyeA1 LYS 119 HE2 -0.15 -0.03 0.03 -0.04 2.99 2.81 1cyeA1 LYS 119 HE3 -0.29 -0.04 0.10 -0.04 2.99 2.72 1cyeA1 LEU 120 H -0.08 0.56 -0.07 -0.55 8.37 8.23 1cyeA1 LEU 120 HA -0.32 -0.04 0.19 -0.75 4.35 3.42 1cyeA1 LEU 120 HB2 0.03 0.13 0.15 -0.04 1.64 1.91 1cyeA1 LEU 120 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.52 1cyeA1 LEU 120 HG -0.11 0.11 -0.07 -0.04 1.64 1.53 1cyeA1 LEU 120 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.69 1cyeA1 LEU 120 HD23 -0.30 -0.02 -0.10 -0.04 0.89 0.43 1cyeA1 ASN 121 H -0.03 0.64 -0.05 -0.55 8.53 8.55 1cyeA1 ASN 121 HD21 0.05 -0.06 -0.05 -0.04 7.03 6.93 1cyeA1 ASN 121 HD22 0.09 -0.08 -0.06 -0.04 7.74 7.64 1cyeA1 ASN 121 HA 0.16 0.15 0.27 -0.75 4.76 4.58 1cyeA1 ASN 121 HB2 0.02 0.16 0.23 -0.04 2.88 3.25 1cyeA1 ASN 121 HB3 0.06 -0.07 0.06 -0.04 2.79 2.80 1cyeA1 LYS 122 H -0.06 0.50 -0.05 -0.55 8.42 8.27 1cyeA1 LYS 122 HA -0.01 -0.06 0.35 -0.75 4.32 3.85 1cyeA1 LYS 122 HB2 -0.04 -0.03 0.13 -0.04 1.87 1.89 1cyeA1 LYS 122 HB3 -0.07 0.20 0.23 -0.04 1.79 2.11 1cyeA1 LYS 122 HG2 -0.04 0.08 -0.08 -0.04 1.46 1.38 1cyeA1 LYS 122 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.40 1cyeA1 LYS 122 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1cyeA1 LYS 122 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 1cyeA1 LYS 122 HE2 -0.11 -0.11 0.05 -0.04 2.99 2.78 1cyeA1 LYS 122 HE3 -0.09 0.03 0.07 -0.04 2.99 2.97 1cyeA1 ILE 123 H -0.17 0.59 -0.04 -0.55 8.25 8.09 1cyeA1 ILE 123 HA -0.08 0.03 0.34 -0.75 4.18 3.71 1cyeA1 ILE 123 HB -0.32 0.15 0.13 -0.04 1.89 1.80 1cyeA1 ILE 123 HG12 -0.09 0.05 -0.26 -0.04 1.49 1.16 1cyeA1 ILE 123 HG13 -0.09 0.06 0.03 -0.04 1.21 1.16 1cyeA1 ILE 123 HG23 -0.23 -0.02 -0.12 -0.04 0.93 0.51 1cyeA1 ILE 123 HD13 0.09 -0.08 -0.33 -0.04 0.88 0.52 1cyeA1 PHE 124 H -0.46 0.65 -0.03 -0.55 8.34 7.94 1cyeA1 PHE 124 HA 0.04 -0.04 0.30 -0.75 4.62 4.16 1cyeA1 PHE 124 HB2 0.07 0.21 0.18 -0.04 3.15 3.57 1cyeA1 PHE 124 HB3 0.06 -0.10 0.07 -0.04 3.06 3.05 1cyeA1 PHE 124 HD2 0.10 0.07 -0.06 -0.04 7.28 7.35 1cyeA1 PHE 124 HE2 0.18 -0.05 -0.09 -0.04 7.38 7.38 1cyeA1 PHE 124 HZ -0.18 -0.09 -0.08 -0.04 7.32 6.93 1cyeA1 GLU 125 H 0.09 0.55 -0.14 -0.55 8.60 8.56 1cyeA1 GLU 125 HA 0.09 -0.04 0.27 -0.75 4.29 3.85 1cyeA1 GLU 125 HB2 0.03 0.17 0.24 -0.04 2.09 2.50 1cyeA1 GLU 125 HB3 0.04 -0.08 0.10 -0.04 1.99 2.00 1cyeA1 GLU 125 HG2 0.07 -0.08 0.03 -0.04 2.34 2.32 1cyeA1 GLU 125 HG3 0.10 0.22 0.08 -0.04 2.34 2.69 1cyeA1 LYS 126 H 0.02 0.54 0.05 -0.55 8.42 8.47 1cyeA1 LYS 126 HA 0.02 -0.06 0.23 -0.75 4.32 3.76 1cyeA1 LYS 126 HB2 -0.01 0.16 0.22 -0.04 1.87 2.20 1cyeA1 LYS 126 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 1cyeA1 LYS 126 HG2 0.00 -0.10 0.07 -0.04 1.46 1.39 1cyeA1 LYS 126 HG3 -0.00 0.17 0.13 -0.04 1.46 1.71 1cyeA1 LYS 126 HD2 -0.02 0.10 0.03 -0.04 1.69 1.76 1cyeA1 LYS 126 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1cyeA1 LYS 126 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1cyeA1 LYS 126 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1cyeA1 LEU 127 H 0.04 0.53 -0.04 -0.55 8.37 8.35 1cyeA1 LEU 127 HA 0.01 0.02 0.50 -0.75 4.35 4.13 1cyeA1 LEU 127 HB2 0.08 0.19 0.13 -0.04 1.64 2.00 1cyeA1 LEU 127 HB3 0.08 -0.13 -0.08 -0.04 1.64 1.47 1cyeA1 LEU 127 HG 0.00 -0.00 0.09 -0.04 1.64 1.69 1cyeA1 LEU 127 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1cyeA1 LEU 127 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 1cyeA1 GLY 128 H 0.06 0.47 -0.18 -0.55 8.43 8.23 1cyeA1 GLY 128 HA2 0.05 0.01 0.27 -0.51 4.01 3.82 1cyeA1 GLY 128 HA3 0.03 0.01 0.37 -0.51 4.01 3.91 1cyeA1 MET 129 H 0.08 0.26 -0.15 -0.55 8.47 8.11 1cyeA1 MET 129 HA 0.02 0.12 0.05 -0.75 4.52 3.95 1cyeA1 MET 129 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 1cyeA1 MET 129 HB3 0.05 0.05 -0.01 -0.04 2.03 2.08 1cyeA1 MET 129 HG2 0.16 -0.00 0.04 -0.04 2.63 2.78 1cyeA1 MET 129 HG3 0.17 0.14 0.12 -0.04 2.56 2.94 1cyeA1 MET 129 HE3 -0.39 -0.01 0.01 -0.04 2.10 1.66