============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 8 0.840 18.948 31.796 5.595 -99.200 -91.000 PHE 34 1.000 11.924 31.949 5.634 -99.200 -91.000 HIS 36 0.900 14.245 35.470 7.779 -99.200 -91.000 HIS 39 0.900 7.764 34.074 5.056 -99.200 -91.000 HIS 48 0.900 14.025 32.246 13.828 -99.200 -91.000 HIS 49 0.900 10.067 26.168 18.979 -99.200 -91.000 HIS 67 0.900 13.007 20.936 15.829 -99.200 -91.000 PHE 72 1.000 15.666 6.775 5.809 -99.200 -91.000 PHE 88 1.000 13.911 23.463 8.547 -99.200 -91.000 HIS 89 0.900 8.136 18.704 4.500 -99.200 -91.000 HIS 96 0.900 3.980 28.963 2.715 -99.200 -91.000 HIS 115 0.900 12.181 20.759 -0.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cy3A1 ALA 1 HA -0.03 -0.06 0.15 -0.75 4.34 3.64 2cy3A1 ALA 1 HB3 -0.06 -0.02 0.06 -0.04 1.41 1.35 2cy3A1 ASP 2 H -0.04 0.12 0.12 -0.55 8.40 8.04 2cy3A1 ASP 2 HA -0.04 0.16 0.90 -0.75 4.63 4.90 2cy3A1 ASP 2 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.67 2cy3A1 ASP 2 HB3 -0.03 0.07 0.02 -0.04 2.70 2.71 2cy3A1 ALA 3 H -0.07 0.10 0.11 -0.55 8.40 8.00 2cy3A1 ALA 3 HA -0.29 0.12 0.57 -0.75 4.34 3.99 2cy3A1 ALA 3 HB3 -0.27 -0.00 0.08 -0.04 1.41 1.18 2cy3A1 PRO 4 HA -0.03 0.06 0.53 -0.51 4.44 4.50 2cy3A1 PRO 4 HB2 0.16 0.02 0.12 -0.04 2.28 2.54 2cy3A1 PRO 4 HB3 0.04 0.03 0.15 -0.04 2.02 2.20 2cy3A1 PRO 4 HG2 -0.27 0.04 0.05 -0.04 2.03 1.80 2cy3A1 PRO 4 HG3 -0.45 0.04 0.08 -0.04 2.03 1.65 2cy3A1 PRO 4 HD2 -0.84 0.05 0.23 -0.04 3.68 3.08 2cy3A1 PRO 4 HD3 -0.25 0.19 0.20 -0.04 3.65 3.74 2cy3A1 GLY 5 H 0.05 0.08 0.17 -0.55 8.43 8.18 2cy3A1 GLY 5 HA2 0.03 0.14 0.51 -0.51 4.01 4.17 2cy3A1 GLY 5 HA3 0.05 0.01 0.37 -0.51 4.01 3.93 2cy3A1 ASP 6 H 0.04 0.17 0.17 -0.55 8.40 8.24 2cy3A1 ASP 6 HA 0.07 0.13 0.47 -0.75 4.63 4.54 2cy3A1 ASP 6 HB2 0.02 0.03 0.10 -0.04 2.71 2.82 2cy3A1 ASP 6 HB3 0.02 0.09 0.15 -0.04 2.70 2.92 2cy3A1 ASP 7 H 0.08 0.00 -0.47 -0.55 8.40 7.46 2cy3A1 ASP 7 HA 0.05 0.17 0.63 -0.75 4.63 4.74 2cy3A1 ASP 7 HB2 0.03 0.03 0.07 -0.04 2.71 2.81 2cy3A1 ASP 7 HB3 0.04 -0.02 0.02 -0.04 2.70 2.70 2cy3A1 TYR 8 H 0.23 0.25 -0.21 -0.55 8.29 8.01 2cy3A1 TYR 8 HA 0.07 -0.05 0.36 -0.75 4.56 4.20 2cy3A1 TYR 8 HB2 0.12 0.04 0.12 -0.04 3.06 3.31 2cy3A1 TYR 8 HB3 0.19 0.20 0.11 -0.04 2.98 3.45 2cy3A1 TYR 8 HD2 0.17 -0.04 -0.18 -0.04 7.15 7.06 2cy3A1 TYR 8 HE2 0.10 -0.04 -0.08 -0.04 6.85 6.79 2cy3A1 VAL 9 H -0.52 0.16 0.19 -0.55 8.24 7.52 2cy3A1 VAL 9 HA 0.05 0.19 0.93 -0.75 4.13 4.55 2cy3A1 VAL 9 HB -0.05 -0.01 -0.15 -0.04 2.12 1.87 2cy3A1 VAL 9 HG13 -0.00 0.06 -0.19 -0.04 0.97 0.80 2cy3A1 VAL 9 HG23 -0.13 -0.02 0.02 -0.04 0.95 0.78 2cy3A1 ILE 10 H 0.04 0.84 0.25 -0.55 8.25 8.83 2cy3A1 ILE 10 HA -0.02 0.09 0.86 -0.75 4.18 4.35 2cy3A1 ILE 10 HB -0.13 0.03 0.19 -0.04 1.89 1.93 2cy3A1 ILE 10 HG12 0.26 -0.04 -0.02 -0.04 1.49 1.64 2cy3A1 ILE 10 HG13 0.27 0.03 -0.05 -0.04 1.21 1.42 2cy3A1 ILE 10 HG23 -0.41 -0.01 -0.07 -0.04 0.93 0.39 2cy3A1 ILE 10 HD13 -0.26 0.00 -0.04 -0.04 0.88 0.54 2cy3A1 SER 11 H -0.08 0.22 0.16 -0.55 8.46 8.22 2cy3A1 SER 11 HA -0.07 0.14 0.81 -0.75 4.49 4.61 2cy3A1 SER 11 HB2 -0.03 -0.00 0.11 -0.04 3.95 3.99 2cy3A1 SER 11 HB3 -0.05 -0.01 -0.10 -0.04 3.93 3.73 2cy3A1 ALA 12 H -0.03 0.12 0.09 -0.55 8.40 8.04 2cy3A1 ALA 12 HA -0.02 0.11 0.56 -0.75 4.34 4.23 2cy3A1 ALA 12 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 2cy3A1 PRO 13 HA 0.03 0.01 0.49 -0.51 4.44 4.46 2cy3A1 PRO 13 HB2 0.04 0.13 -0.01 -0.04 2.28 2.40 2cy3A1 PRO 13 HB3 0.07 -0.02 0.10 -0.04 2.02 2.12 2cy3A1 PRO 13 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 2cy3A1 PRO 13 HG3 0.08 0.14 0.08 -0.04 2.03 2.29 2cy3A1 PRO 13 HD2 0.05 0.02 0.24 -0.04 3.68 3.95 2cy3A1 PRO 13 HD3 0.09 0.14 0.21 -0.04 3.65 4.05 2cy3A1 GLU 14 H 0.02 0.07 0.16 -0.55 8.60 8.31 2cy3A1 GLU 14 HA 0.01 0.03 0.41 -0.75 4.29 3.99 2cy3A1 GLU 14 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 2cy3A1 GLU 14 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2cy3A1 GLU 14 HG2 0.01 -0.02 0.12 -0.04 2.34 2.42 2cy3A1 GLU 14 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 2cy3A1 GLY 15 H 0.02 0.14 0.16 -0.55 8.43 8.20 2cy3A1 GLY 15 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 2cy3A1 GLY 15 HA3 0.02 0.13 0.61 -0.51 4.01 4.26 2cy3A1 MET 16 H 0.03 0.40 -0.21 -0.55 8.47 8.13 2cy3A1 MET 16 HA 0.04 -0.01 0.44 -0.75 4.52 4.24 2cy3A1 MET 16 HB2 0.03 0.22 0.10 -0.04 2.15 2.46 2cy3A1 MET 16 HB3 0.03 -0.11 0.05 -0.04 2.03 1.95 2cy3A1 MET 16 HG2 0.03 -0.13 -0.00 -0.04 2.63 2.49 2cy3A1 MET 16 HG3 0.05 0.23 -0.15 -0.04 2.56 2.64 2cy3A1 MET 16 HE3 0.08 0.00 -0.23 -0.04 2.10 1.91 2cy3A1 LYS 17 H 0.08 0.59 0.31 -0.55 8.42 8.85 2cy3A1 LYS 17 HA 0.08 0.13 0.60 -0.75 4.32 4.38 2cy3A1 LYS 17 HB2 0.21 -0.11 0.18 -0.04 1.87 2.11 2cy3A1 LYS 17 HB3 0.36 -0.08 0.11 -0.04 1.79 2.13 2cy3A1 LYS 17 HG2 0.07 0.16 0.06 -0.04 1.46 1.70 2cy3A1 LYS 17 HG3 0.10 -0.12 0.03 -0.04 1.46 1.44 2cy3A1 LYS 17 HD2 0.10 -0.04 0.06 -0.04 1.69 1.76 2cy3A1 LYS 17 HD3 0.06 0.18 -0.08 -0.04 1.68 1.79 2cy3A1 LYS 17 HE2 0.05 -0.00 -0.00 -0.04 2.99 2.99 2cy3A1 LYS 17 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 2cy3A1 ALA 18 H 0.06 0.28 0.11 -0.55 8.40 8.31 2cy3A1 ALA 18 HA -0.01 0.05 0.66 -0.75 4.34 4.28 2cy3A1 ALA 18 HB3 -0.05 0.06 -0.31 -0.04 1.41 1.07 2cy3A1 LYS 19 H -0.27 0.10 0.09 -0.55 8.42 7.78 2cy3A1 LYS 19 HA -1.32 0.05 0.44 -0.75 4.32 2.73 2cy3A1 LYS 19 HB2 -0.32 -0.01 0.12 -0.04 1.87 1.62 2cy3A1 LYS 19 HB3 -0.20 -0.03 0.15 -0.04 1.79 1.66 2cy3A1 LYS 19 HG2 -0.20 0.34 -0.26 -0.04 1.46 1.30 2cy3A1 LYS 19 HG3 -0.22 -0.05 0.05 -0.04 1.46 1.19 2cy3A1 LYS 19 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.59 2cy3A1 LYS 19 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 2cy3A1 LYS 19 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.88 2cy3A1 LYS 19 HE3 -0.08 -0.04 0.02 -0.04 2.99 2.85 2cy3A1 PRO 20 HA -0.12 -0.08 0.53 -0.51 4.44 4.26 2cy3A1 PRO 20 HB2 -0.07 0.11 -0.27 -0.04 2.28 2.01 2cy3A1 PRO 20 HB3 -0.08 0.01 0.03 -0.04 2.02 1.94 2cy3A1 PRO 20 HG2 -0.10 -0.02 0.03 -0.04 2.03 1.90 2cy3A1 PRO 20 HG3 -0.06 0.04 0.04 -0.04 2.03 2.01 2cy3A1 PRO 20 HD2 -0.53 0.00 0.23 -0.04 3.68 3.34 2cy3A1 PRO 20 HD3 -0.42 0.16 0.22 -0.04 3.65 3.57 2cy3A1 LYS 21 H -0.06 0.64 0.02 -0.55 8.42 8.47 2cy3A1 LYS 21 HA -0.06 0.12 0.69 -0.75 4.32 4.31 2cy3A1 LYS 21 HB2 -0.05 0.03 0.02 -0.04 1.87 1.83 2cy3A1 LYS 21 HB3 -0.04 -0.00 0.14 -0.04 1.79 1.85 2cy3A1 LYS 21 HG2 -0.03 0.01 0.02 -0.04 1.46 1.43 2cy3A1 LYS 21 HG3 -0.03 -0.07 0.02 -0.04 1.46 1.34 2cy3A1 LYS 21 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2cy3A1 LYS 21 HD3 -0.04 0.02 0.02 -0.04 1.68 1.65 2cy3A1 LYS 21 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.91 2cy3A1 LYS 21 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2cy3A1 GLY 22 H -0.05 0.39 -0.23 -0.55 8.43 7.99 2cy3A1 GLY 22 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 2cy3A1 GLY 22 HA3 -0.02 0.03 0.42 -0.51 4.01 3.93 2cy3A1 ASP 23 H -0.02 0.24 0.36 -0.55 8.40 8.44 2cy3A1 ASP 23 HA -0.01 0.18 0.82 -0.75 4.63 4.87 2cy3A1 ASP 23 HB2 -0.01 -0.00 0.07 -0.04 2.71 2.73 2cy3A1 ASP 23 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.58 2cy3A1 LYS 24 H -0.02 0.31 0.15 -0.55 8.42 8.31 2cy3A1 LYS 24 HA -0.02 0.16 0.65 -0.75 4.32 4.36 2cy3A1 LYS 24 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.89 2cy3A1 LYS 24 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 2cy3A1 LYS 24 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2cy3A1 LYS 24 HG3 -0.02 0.16 0.04 -0.04 1.46 1.60 2cy3A1 LYS 24 HD2 -0.01 0.04 0.09 -0.04 1.69 1.77 2cy3A1 LYS 24 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.60 2cy3A1 LYS 24 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2cy3A1 LYS 24 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 2cy3A1 PRO 25 HA -0.04 -0.03 0.48 -0.51 4.44 4.35 2cy3A1 PRO 25 HB2 -0.02 0.03 0.11 -0.04 2.28 2.36 2cy3A1 PRO 25 HB3 -0.02 0.04 0.09 -0.04 2.02 2.10 2cy3A1 PRO 25 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 2cy3A1 PRO 25 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2cy3A1 PRO 25 HD2 -0.01 0.08 0.23 -0.04 3.68 3.93 2cy3A1 PRO 25 HD3 -0.01 0.19 0.28 -0.04 3.65 4.06 2cy3A1 GLY 26 H -0.07 0.06 0.11 -0.55 8.43 7.98 2cy3A1 GLY 26 HA2 -0.06 0.06 0.46 -0.51 4.01 3.97 2cy3A1 GLY 26 HA3 -0.09 0.26 0.23 -0.51 4.01 3.90 2cy3A1 ALA 27 H -0.05 0.22 0.13 -0.55 8.40 8.15 2cy3A1 ALA 27 HA -0.03 0.14 0.70 -0.75 4.34 4.40 2cy3A1 ALA 27 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.32 2cy3A1 LEU 28 H -0.02 0.11 0.09 -0.55 8.37 8.00 2cy3A1 LEU 28 HA -0.03 0.04 0.55 -0.75 4.35 4.16 2cy3A1 LEU 28 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.65 2cy3A1 LEU 28 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 2cy3A1 LEU 28 HG -0.00 -0.02 -0.04 -0.04 1.64 1.54 2cy3A1 LEU 28 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2cy3A1 LEU 28 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 2cy3A1 GLN 29 H -0.06 0.03 0.14 -0.55 8.47 8.03 2cy3A1 GLN 29 HA -0.09 0.07 0.49 -0.75 4.36 4.08 2cy3A1 GLN 29 HB2 -0.25 0.02 0.04 -0.04 2.15 1.92 2cy3A1 GLN 29 HB3 -0.45 0.01 0.12 -0.04 2.02 1.66 2cy3A1 GLN 29 HG2 -0.16 -0.05 0.08 -0.04 2.40 2.24 2cy3A1 GLN 29 HG3 -0.44 -0.01 0.04 -0.04 2.39 1.94 2cy3A1 GLN 29 HE21 -0.08 -0.01 -0.02 -0.04 6.97 6.82 2cy3A1 GLN 29 HE22 -0.09 0.01 -0.01 -0.04 7.69 7.56 2cy3A1 LYS 30 H 0.01 0.06 0.05 -0.55 8.42 7.99 2cy3A1 LYS 30 HA 0.03 0.11 0.40 -0.75 4.32 4.11 2cy3A1 LYS 30 HB2 0.10 -0.05 -0.41 -0.04 1.87 1.48 2cy3A1 LYS 30 HB3 0.05 0.11 -0.38 -0.04 1.79 1.53 2cy3A1 LYS 30 HG2 0.02 0.02 -0.13 -0.04 1.46 1.33 2cy3A1 LYS 30 HG3 0.02 -0.10 -0.04 -0.04 1.46 1.30 2cy3A1 LYS 30 HD2 0.05 0.18 -0.22 -0.04 1.69 1.66 2cy3A1 LYS 30 HD3 0.03 0.08 -0.35 -0.04 1.68 1.39 2cy3A1 LYS 30 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2cy3A1 LYS 30 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.86 2cy3A1 THR 31 H 0.03 0.23 0.17 -0.55 8.28 8.17 2cy3A1 THR 31 HA 0.03 0.11 0.54 -0.75 4.39 4.32 2cy3A1 THR 31 HB -0.02 0.11 0.01 -0.04 4.32 4.37 2cy3A1 THR 31 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.21 2cy3A1 VAL 32 H -0.06 0.67 0.30 -0.55 8.24 8.60 2cy3A1 VAL 32 HA -0.04 0.32 1.20 -0.75 4.13 4.85 2cy3A1 VAL 32 HB -0.15 -0.09 0.16 -0.04 2.12 2.00 2cy3A1 VAL 32 HG13 -0.04 0.05 -0.14 -0.04 0.97 0.80 2cy3A1 VAL 32 HG23 -0.43 0.00 -0.24 -0.04 0.95 0.24 2cy3A1 PRO 33 HA 0.09 0.13 0.61 -0.51 4.44 4.76 2cy3A1 PRO 33 HB2 0.06 0.02 0.11 -0.04 2.28 2.42 2cy3A1 PRO 33 HB3 0.05 0.07 0.07 -0.04 2.02 2.17 2cy3A1 PRO 33 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 2cy3A1 PRO 33 HG3 0.03 -0.01 0.03 -0.04 2.03 2.04 2cy3A1 PRO 33 HD2 0.02 0.25 0.32 -0.04 3.68 4.23 2cy3A1 PRO 33 HD3 0.01 0.10 0.28 -0.04 3.65 4.00 2cy3A1 PHE 34 H 0.27 0.66 0.21 -0.55 8.34 8.92 2cy3A1 PHE 34 HA 0.06 0.22 0.84 -0.75 4.62 4.98 2cy3A1 PHE 34 HB2 0.05 0.05 -0.14 -0.04 3.15 3.07 2cy3A1 PHE 34 HB3 0.20 -0.07 0.02 -0.04 3.06 3.17 2cy3A1 PHE 34 HD2 -0.14 0.01 -0.07 -0.04 7.28 7.04 2cy3A1 PHE 34 HE2 -1.13 -0.01 -0.11 -0.04 7.38 6.09 2cy3A1 PHE 34 HZ -0.66 0.01 -0.11 -0.04 7.32 6.51 2cy3A1 PRO 35 HA -0.09 0.08 0.83 -0.51 4.44 4.75 2cy3A1 PRO 35 HB2 -0.07 -0.14 0.07 -0.04 2.28 2.11 2cy3A1 PRO 35 HB3 -0.03 0.15 0.09 -0.04 2.02 2.19 2cy3A1 PRO 35 HG2 -0.07 -0.03 0.15 -0.04 2.03 2.03 2cy3A1 PRO 35 HG3 -0.03 0.09 0.06 -0.04 2.03 2.10 2cy3A1 PRO 35 HD2 -0.05 0.14 0.14 -0.04 3.68 3.87 2cy3A1 PRO 35 HD3 0.02 0.21 -0.12 -0.04 3.65 3.72 2cy3A1 HIS 36 H -0.00 0.29 0.05 -0.55 8.41 8.20 2cy3A1 HIS 36 HA -0.23 0.12 0.33 -0.75 4.63 4.10 2cy3A1 HIS 36 HB2 -0.05 0.14 0.07 -0.04 3.26 3.39 2cy3A1 HIS 36 HB3 -0.00 -0.00 -0.07 -0.04 3.20 3.08 2cy3A1 HIS 36 HD2 0.14 0.01 -0.02 -0.04 6.97 7.05 2cy3A1 HIS 36 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.60 2cy3A1 THR 37 H 0.02 0.08 -0.16 -0.55 8.28 7.67 2cy3A1 THR 37 HA 0.03 0.10 0.34 -0.75 4.39 4.10 2cy3A1 THR 37 HB -0.01 0.04 0.06 -0.04 4.32 4.38 2cy3A1 THR 37 HG23 0.01 -0.00 0.04 -0.04 1.22 1.24 2cy3A1 LYS 38 H -0.07 0.25 -0.50 -0.55 8.42 7.55 2cy3A1 LYS 38 HA -0.13 0.08 0.48 -0.75 4.32 4.00 2cy3A1 LYS 38 HB2 -0.27 0.20 0.05 -0.04 1.87 1.81 2cy3A1 LYS 38 HB3 -0.27 0.01 0.10 -0.04 1.79 1.59 2cy3A1 LYS 38 HG2 -0.08 -0.13 -0.01 -0.04 1.46 1.20 2cy3A1 LYS 38 HG3 -0.09 0.04 0.03 -0.04 1.46 1.40 2cy3A1 LYS 38 HD2 -0.07 -0.02 -0.17 -0.04 1.69 1.39 2cy3A1 LYS 38 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.52 2cy3A1 LYS 38 HE2 -0.08 0.02 0.01 -0.04 2.99 2.90 2cy3A1 LYS 38 HE3 -0.12 0.03 0.04 -0.04 2.99 2.90 2cy3A1 HIS 39 H 0.00 0.55 -0.47 -0.55 8.41 7.96 2cy3A1 HIS 39 HA 0.01 0.16 0.83 -0.75 4.63 4.87 2cy3A1 HIS 39 HB2 -0.05 0.06 0.06 -0.04 3.26 3.29 2cy3A1 HIS 39 HB3 0.05 -0.05 0.14 -0.04 3.20 3.30 2cy3A1 HIS 39 HD2 0.12 -0.02 -0.05 -0.04 6.97 6.98 2cy3A1 HIS 39 HE1 -0.08 -0.00 -0.06 -0.04 7.75 7.56 2cy3A1 ALA 40 H 0.01 0.30 -0.22 -0.55 8.40 7.94 2cy3A1 ALA 40 HA 0.07 0.09 0.37 -0.75 4.34 4.12 2cy3A1 ALA 40 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 2cy3A1 THR 41 H 0.02 0.09 -0.41 -0.55 8.28 7.44 2cy3A1 THR 41 HA 0.02 0.08 0.44 -0.75 4.39 4.19 2cy3A1 THR 41 HB 0.01 0.04 -0.03 -0.04 4.32 4.30 2cy3A1 THR 41 HG23 0.01 -0.00 0.04 -0.04 1.22 1.22 2cy3A1 VAL 42 H 0.08 0.49 -0.49 -0.55 8.24 7.77 2cy3A1 VAL 42 HA 0.05 0.08 0.79 -0.75 4.13 4.30 2cy3A1 VAL 42 HB 0.12 0.14 0.08 -0.04 2.12 2.42 2cy3A1 VAL 42 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 2cy3A1 VAL 42 HG23 0.11 -0.02 -0.10 -0.04 0.95 0.90 2cy3A1 GLU 43 H 0.05 0.10 0.10 -0.55 8.60 8.30 2cy3A1 GLU 43 HA 0.06 0.13 0.45 -0.75 4.29 4.17 2cy3A1 GLU 43 HB2 0.04 -0.05 0.09 -0.04 2.09 2.13 2cy3A1 GLU 43 HB3 0.04 -0.08 0.06 -0.04 1.99 1.97 2cy3A1 GLU 43 HG2 0.03 0.07 0.03 -0.04 2.34 2.44 2cy3A1 GLU 43 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2cy3A1 CYS 44 H 0.08 0.18 0.17 -0.55 8.50 8.38 2cy3A1 CYS 44 HA 0.17 0.13 0.34 -0.75 4.58 4.47 2cy3A1 CYS 44 HB2 0.10 -0.02 0.04 -0.04 2.97 3.04 2cy3A1 CYS 44 HB3 0.19 0.02 0.04 -0.04 2.97 3.18 2cy3A1 VAL 45 H 0.07 0.07 -0.21 -0.55 8.24 7.63 2cy3A1 VAL 45 HA 0.10 0.18 0.17 -0.75 4.13 3.83 2cy3A1 VAL 45 HB 0.05 0.04 -0.07 -0.04 2.12 2.10 2cy3A1 VAL 45 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.96 2cy3A1 VAL 45 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.83 2cy3A1 GLN 46 H 0.05 0.25 -0.53 -0.55 8.47 7.70 2cy3A1 GLN 46 HA 0.03 0.03 0.27 -0.75 4.36 3.94 2cy3A1 GLN 46 HB2 0.03 -0.10 0.06 -0.04 2.15 2.10 2cy3A1 GLN 46 HB3 0.02 0.11 0.02 -0.04 2.02 2.13 2cy3A1 GLN 46 HG2 -0.01 0.04 -0.15 -0.04 2.40 2.24 2cy3A1 GLN 46 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 2cy3A1 GLN 46 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 2cy3A1 GLN 46 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 2cy3A1 CYS 47 H -0.01 0.27 -0.21 -0.55 8.50 8.00 2cy3A1 CYS 47 HA -0.10 0.14 0.70 -0.75 4.58 4.57 2cy3A1 CYS 47 HB2 -0.30 0.04 0.09 -0.04 2.97 2.76 2cy3A1 CYS 47 HB3 -0.33 -0.04 0.00 -0.04 2.97 2.56 2cy3A1 HIS 48 H -0.02 0.65 0.03 -0.55 8.41 8.52 2cy3A1 HIS 48 HA 0.01 0.07 0.55 -0.75 4.63 4.51 2cy3A1 HIS 48 HB2 0.02 0.05 0.02 -0.04 3.26 3.32 2cy3A1 HIS 48 HB3 -0.00 -0.08 0.10 -0.04 3.20 3.18 2cy3A1 HIS 48 HD2 0.08 0.01 0.02 -0.04 6.97 7.04 2cy3A1 HIS 48 HE1 0.04 -0.03 -0.07 -0.04 7.75 7.65 2cy3A1 HIS 49 H 0.20 0.52 -0.34 -0.55 8.41 8.25 2cy3A1 HIS 49 HA 0.02 0.27 0.28 -0.75 4.63 4.44 2cy3A1 HIS 49 HB2 0.00 -0.06 0.11 -0.04 3.26 3.27 2cy3A1 HIS 49 HB3 -0.02 0.22 0.02 -0.04 3.20 3.38 2cy3A1 HIS 49 HD2 -0.02 0.20 0.12 -0.04 6.97 7.22 2cy3A1 HIS 49 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 2cy3A1 THR 50 H -0.23 0.13 -0.44 -0.55 8.28 7.19 2cy3A1 THR 50 HA -0.10 0.20 0.89 -0.75 4.39 4.62 2cy3A1 THR 50 HB -0.13 -0.03 0.10 -0.04 4.32 4.22 2cy3A1 THR 50 HG23 -0.55 0.02 -0.12 -0.04 1.22 0.53 2cy3A1 LEU 51 H -0.01 0.54 -0.15 -0.55 8.37 8.21 2cy3A1 LEU 51 HA -0.02 0.16 0.25 -0.75 4.35 3.98 2cy3A1 LEU 51 HB2 0.05 0.31 0.13 -0.04 1.64 2.08 2cy3A1 LEU 51 HB3 0.02 -0.10 0.05 -0.04 1.64 1.58 2cy3A1 LEU 51 HG -0.00 -0.07 -0.18 -0.04 1.64 1.35 2cy3A1 LEU 51 HD13 -0.04 0.08 -0.29 -0.04 0.93 0.64 2cy3A1 LEU 51 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 2cy3A1 GLU 52 H 0.00 0.16 -0.22 -0.55 8.60 7.99 2cy3A1 GLU 52 HA -0.00 0.05 0.29 -0.75 4.29 3.87 2cy3A1 GLU 52 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 2cy3A1 GLU 52 HB3 0.00 0.01 0.04 -0.04 1.99 2.01 2cy3A1 GLU 52 HG2 -0.00 0.03 -0.22 -0.04 2.34 2.11 2cy3A1 GLU 52 HG3 0.00 -0.00 0.02 -0.04 2.34 2.31 2cy3A1 ALA 53 H -0.02 0.11 -0.15 -0.55 8.40 7.80 2cy3A1 ALA 53 HA -0.01 0.04 0.44 -0.75 4.34 4.06 2cy3A1 ALA 53 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 2cy3A1 ASP 54 H -0.03 0.48 -0.37 -0.55 8.40 7.93 2cy3A1 ASP 54 HA -0.02 0.06 0.53 -0.75 4.63 4.45 2cy3A1 ASP 54 HB2 -0.03 0.10 0.02 -0.04 2.71 2.76 2cy3A1 ASP 54 HB3 -0.03 -0.05 0.11 -0.04 2.70 2.68 2cy3A1 GLY 55 H -0.01 0.42 -0.60 -0.55 8.43 7.70 2cy3A1 GLY 55 HA2 -0.01 0.04 0.33 -0.51 4.01 3.86 2cy3A1 GLY 55 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 2cy3A1 GLY 56 H -0.01 0.48 -0.17 -0.55 8.43 8.18 2cy3A1 GLY 56 HA2 -0.01 -0.08 0.22 -0.51 4.01 3.62 2cy3A1 GLY 56 HA3 -0.01 0.10 0.51 -0.51 4.01 4.09 2cy3A1 ALA 57 H -0.02 0.41 -0.41 -0.55 8.40 7.83 2cy3A1 ALA 57 HA -0.04 0.09 0.65 -0.75 4.34 4.28 2cy3A1 ALA 57 HB3 -0.02 0.02 0.00 -0.04 1.41 1.36 2cy3A1 VAL 58 H -0.07 0.16 0.11 -0.55 8.24 7.89 2cy3A1 VAL 58 HA -0.12 0.10 0.72 -0.75 4.13 4.07 2cy3A1 VAL 58 HB -0.17 -0.02 0.12 -0.04 2.12 2.01 2cy3A1 VAL 58 HG13 -0.53 -0.01 -0.18 -0.04 0.97 0.21 2cy3A1 VAL 58 HG23 -0.24 0.03 -0.09 -0.04 0.95 0.60 2cy3A1 LYS 59 H -0.03 0.17 0.07 -0.55 8.42 8.07 2cy3A1 LYS 59 HA -0.00 0.16 0.87 -0.75 4.32 4.59 2cy3A1 LYS 59 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.78 2cy3A1 LYS 59 HB3 0.00 0.02 -0.02 -0.04 1.79 1.75 2cy3A1 LYS 59 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.28 2cy3A1 LYS 59 HG3 -0.02 0.06 -0.24 -0.04 1.46 1.22 2cy3A1 LYS 59 HD2 -0.03 -0.00 -0.09 -0.04 1.69 1.53 2cy3A1 LYS 59 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 2cy3A1 LYS 59 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.85 2cy3A1 LYS 59 HE3 -0.02 0.07 -0.06 -0.04 2.99 2.94 2cy3A1 LYS 60 H 0.04 0.11 0.13 -0.55 8.42 8.14 2cy3A1 LYS 60 HA 0.12 0.10 0.43 -0.75 4.32 4.22 2cy3A1 LYS 60 HB2 0.07 -0.04 0.10 -0.04 1.87 1.97 2cy3A1 LYS 60 HB3 0.12 -0.03 0.08 -0.04 1.79 1.92 2cy3A1 LYS 60 HG2 0.13 0.06 0.04 -0.04 1.46 1.64 2cy3A1 LYS 60 HG3 0.07 0.02 0.09 -0.04 1.46 1.60 2cy3A1 LYS 60 HD2 0.07 0.03 0.03 -0.04 1.69 1.78 2cy3A1 LYS 60 HD3 0.07 -0.03 0.02 -0.04 1.68 1.70 2cy3A1 LYS 60 HE2 0.15 0.03 0.03 -0.04 2.99 3.16 2cy3A1 LYS 60 HE3 0.08 0.02 0.02 -0.04 2.99 3.06 2cy3A1 CYS 61 H 0.14 0.16 0.18 -0.55 8.50 8.44 2cy3A1 CYS 61 HA 0.08 0.11 0.38 -0.75 4.58 4.40 2cy3A1 CYS 61 HB2 -0.05 0.01 0.02 -0.04 2.97 2.90 2cy3A1 CYS 61 HB3 -0.21 0.03 0.09 -0.04 2.97 2.84 2cy3A1 THR 62 H 0.14 -0.02 -0.33 -0.55 8.28 7.51 2cy3A1 THR 62 HA 0.11 0.38 0.66 -0.75 4.39 4.79 2cy3A1 THR 62 HB 0.09 0.03 0.13 -0.04 4.32 4.54 2cy3A1 THR 62 HG23 0.22 0.03 0.03 -0.04 1.22 1.47 2cy3A1 THR 63 H 0.05 0.37 -0.40 -0.55 8.28 7.75 2cy3A1 THR 63 HA 0.03 0.00 0.25 -0.75 4.39 3.91 2cy3A1 THR 63 HB 0.01 0.00 0.05 -0.04 4.32 4.34 2cy3A1 THR 63 HG23 0.04 -0.03 0.06 -0.04 1.22 1.25 2cy3A1 SER 64 H 0.01 0.07 0.12 -0.55 8.46 8.11 2cy3A1 SER 64 HA -0.01 0.02 0.41 -0.75 4.49 4.15 2cy3A1 SER 64 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 2cy3A1 SER 64 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2cy3A1 GLY 65 H -0.03 0.10 0.16 -0.55 8.43 8.12 2cy3A1 GLY 65 HA2 -0.04 -0.04 0.36 -0.51 4.01 3.78 2cy3A1 GLY 65 HA3 -0.04 0.14 0.65 -0.51 4.01 4.24 2cy3A1 CYS 66 H -0.06 0.52 -0.26 -0.55 8.50 8.15 2cy3A1 CYS 66 HA -0.23 0.15 0.82 -0.75 4.58 4.57 2cy3A1 CYS 66 HB2 -0.06 0.13 -0.11 -0.04 2.97 2.90 2cy3A1 CYS 66 HB3 -0.18 -0.03 0.13 -0.04 2.97 2.84 2cy3A1 HIS 67 H -0.13 0.57 0.19 -0.55 8.41 8.48 2cy3A1 HIS 67 HA -0.02 0.00 0.71 -0.75 4.63 4.57 2cy3A1 HIS 67 HB2 -0.07 0.03 0.15 -0.04 3.26 3.33 2cy3A1 HIS 67 HB3 -0.05 0.02 0.00 -0.04 3.20 3.13 2cy3A1 HIS 67 HD2 -0.08 0.07 0.17 -0.04 6.97 7.08 2cy3A1 HIS 67 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 2cy3A1 ASP 68 H -0.02 0.43 -0.09 -0.55 8.40 8.18 2cy3A1 ASP 68 HA 0.04 0.30 0.60 -0.75 4.63 4.81 2cy3A1 ASP 68 HB2 0.00 0.00 0.03 -0.04 2.71 2.70 2cy3A1 ASP 68 HB3 -0.00 0.00 -0.23 -0.04 2.70 2.43 2cy3A1 SER 69 H 0.03 0.26 -0.06 -0.55 8.46 8.14 2cy3A1 SER 69 HA 0.00 0.02 0.49 -0.75 4.49 4.26 2cy3A1 SER 69 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.89 2cy3A1 SER 69 HB3 0.02 0.10 -0.18 -0.04 3.93 3.83 2cy3A1 LEU 70 H 0.00 0.10 0.18 -0.55 8.37 8.11 2cy3A1 LEU 70 HA 0.04 0.20 0.72 -0.75 4.35 4.56 2cy3A1 LEU 70 HB2 0.01 -0.05 0.07 -0.04 1.64 1.64 2cy3A1 LEU 70 HB3 0.03 0.07 0.00 -0.04 1.64 1.70 2cy3A1 LEU 70 HG 0.03 -0.03 -0.38 -0.04 1.64 1.22 2cy3A1 LEU 70 HD13 0.03 0.07 -0.21 -0.04 0.93 0.78 2cy3A1 LEU 70 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2cy3A1 GLU 71 H -0.02 -0.02 -0.11 -0.55 8.60 7.91 2cy3A1 GLU 71 HA -0.06 0.09 0.54 -0.75 4.29 4.11 2cy3A1 GLU 71 HB2 -0.09 -0.04 0.02 -0.04 2.09 1.94 2cy3A1 GLU 71 HB3 -0.24 0.09 -0.01 -0.04 1.99 1.80 2cy3A1 GLU 71 HG2 -0.05 -0.11 0.04 -0.04 2.34 2.18 2cy3A1 GLU 71 HG3 -0.09 0.03 0.01 -0.04 2.34 2.24 2cy3A1 PHE 72 H -0.19 0.09 0.07 -0.55 8.34 7.75 2cy3A1 PHE 72 HA -0.00 0.11 0.46 -0.75 4.62 4.44 2cy3A1 PHE 72 HB2 -0.00 -0.01 -0.02 -0.04 3.15 3.07 2cy3A1 PHE 72 HB3 -0.00 0.06 -0.37 -0.04 3.06 2.71 2cy3A1 PHE 72 HD2 0.00 0.08 -0.36 -0.04 7.28 6.96 2cy3A1 PHE 72 HE2 0.00 0.00 -0.07 -0.04 7.38 7.27 2cy3A1 PHE 72 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 2cy3A1 ARG 73 H 0.18 0.11 0.12 -0.55 8.46 8.31 2cy3A1 ARG 73 HA 0.03 0.07 0.48 -0.75 4.34 4.16 2cy3A1 ARG 73 HB2 0.04 -0.08 0.08 -0.04 1.90 1.91 2cy3A1 ARG 73 HB3 0.08 0.00 0.12 -0.04 1.80 1.96 2cy3A1 ARG 73 HG2 0.06 0.04 -0.19 -0.04 1.67 1.53 2cy3A1 ARG 73 HG3 0.03 0.06 -0.04 -0.04 1.67 1.68 2cy3A1 ARG 73 HD2 0.02 -0.11 -0.08 -0.04 3.22 3.02 2cy3A1 ARG 73 HD3 0.06 -0.02 -0.05 -0.04 3.22 3.16 2cy3A1 ASP 74 H 0.02 0.11 0.06 -0.55 8.40 8.04 2cy3A1 ASP 74 HA 0.13 0.25 0.73 -0.75 4.63 4.99 2cy3A1 ASP 74 HB2 0.12 0.12 -0.20 -0.04 2.71 2.71 2cy3A1 ASP 74 HB3 0.03 -0.17 0.03 -0.04 2.70 2.55 2cy3A1 LYS 75 H 0.05 0.19 0.15 -0.55 8.42 8.26 2cy3A1 LYS 75 HA 0.02 0.16 0.48 -0.75 4.32 4.23 2cy3A1 LYS 75 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 2cy3A1 LYS 75 HB3 0.02 0.07 0.06 -0.04 1.79 1.89 2cy3A1 LYS 75 HG2 0.03 0.04 0.02 -0.04 1.46 1.52 2cy3A1 LYS 75 HG3 0.04 -0.03 0.10 -0.04 1.46 1.53 2cy3A1 LYS 75 HD2 0.02 0.03 0.02 -0.04 1.69 1.71 2cy3A1 LYS 75 HD3 0.02 0.03 0.02 -0.04 1.68 1.72 2cy3A1 LYS 75 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 2cy3A1 LYS 75 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 2cy3A1 ALA 76 H 0.01 0.07 -0.00 -0.55 8.40 7.93 2cy3A1 ALA 76 HA -0.00 0.14 0.39 -0.75 4.34 4.11 2cy3A1 ALA 76 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2cy3A1 ASN 77 H -0.02 0.02 -0.37 -0.55 8.53 7.61 2cy3A1 ASN 77 HA -0.02 0.24 0.87 -0.75 4.76 5.10 2cy3A1 ASN 77 HB2 -0.04 -0.02 0.16 -0.04 2.88 2.94 2cy3A1 ASN 77 HB3 -0.05 0.04 -0.05 -0.04 2.79 2.68 2cy3A1 ASN 77 HD21 -0.22 0.39 -0.02 -0.04 7.03 7.14 2cy3A1 ASN 77 HD22 -0.13 -0.03 -0.05 -0.04 7.74 7.49 2cy3A1 ALA 78 H 0.00 0.37 -0.34 -0.55 8.40 7.89 2cy3A1 ALA 78 HA 0.02 0.01 0.32 -0.75 4.34 3.93 2cy3A1 ALA 78 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 2cy3A1 LYS 79 H 0.00 0.07 -0.37 -0.55 8.42 7.57 2cy3A1 LYS 79 HA 0.00 0.21 0.68 -0.75 4.32 4.46 2cy3A1 LYS 79 HB2 0.00 0.00 -0.00 -0.04 1.87 1.83 2cy3A1 LYS 79 HB3 -0.00 -0.00 -0.02 -0.04 1.79 1.73 2cy3A1 LYS 79 HG2 -0.00 -0.03 0.10 -0.04 1.46 1.49 2cy3A1 LYS 79 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 2cy3A1 LYS 79 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 2cy3A1 LYS 79 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2cy3A1 LYS 79 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2cy3A1 LYS 79 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2cy3A1 ASP 80 H -0.00 0.39 -0.24 -0.55 8.40 8.00 2cy3A1 ASP 80 HA 0.00 0.05 0.52 -0.75 4.63 4.44 2cy3A1 ASP 80 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 2cy3A1 ASP 80 HB3 -0.01 0.06 0.19 -0.04 2.70 2.90 2cy3A1 ILE 81 H 0.02 0.23 0.26 -0.55 8.25 8.20 2cy3A1 ILE 81 HA 0.02 0.10 0.32 -0.75 4.18 3.86 2cy3A1 ILE 81 HB 0.02 0.07 0.13 -0.04 1.89 2.06 2cy3A1 ILE 81 HG12 0.07 0.02 0.02 -0.04 1.49 1.56 2cy3A1 ILE 81 HG13 0.24 0.00 0.05 -0.04 1.21 1.46 2cy3A1 ILE 81 HG23 0.04 -0.00 -0.05 -0.04 0.93 0.88 2cy3A1 ILE 81 HD13 -0.06 0.00 -0.01 -0.04 0.88 0.77 2cy3A1 LYS 82 H 0.03 -0.02 -0.45 -0.55 8.42 7.42 2cy3A1 LYS 82 HA 0.12 0.18 0.52 -0.75 4.32 4.38 2cy3A1 LYS 82 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 2cy3A1 LYS 82 HB3 0.01 -0.12 0.07 -0.04 1.79 1.72 2cy3A1 LYS 82 HG2 -0.04 0.19 0.03 -0.04 1.46 1.59 2cy3A1 LYS 82 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.34 2cy3A1 LYS 82 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2cy3A1 LYS 82 HD3 -0.03 0.06 -0.00 -0.04 1.68 1.67 2cy3A1 LYS 82 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2cy3A1 LYS 82 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 2cy3A1 LEU 83 H 0.03 0.38 -0.32 -0.55 8.37 7.92 2cy3A1 LEU 83 HA 0.03 0.08 0.44 -0.75 4.35 4.14 2cy3A1 LEU 83 HB2 0.00 0.30 0.11 -0.04 1.64 2.02 2cy3A1 LEU 83 HB3 0.01 -0.23 -0.08 -0.04 1.64 1.30 2cy3A1 LEU 83 HG -0.01 0.16 -0.12 -0.04 1.64 1.63 2cy3A1 LEU 83 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.76 2cy3A1 LEU 83 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2cy3A1 VAL 84 H 0.05 0.25 0.13 -0.55 8.24 8.12 2cy3A1 VAL 84 HA 0.10 0.15 0.37 -0.75 4.13 4.00 2cy3A1 VAL 84 HB 0.19 0.00 0.06 -0.04 2.12 2.33 2cy3A1 VAL 84 HG13 0.12 0.00 0.11 -0.04 0.97 1.15 2cy3A1 VAL 84 HG23 0.05 -0.00 0.07 -0.04 0.95 1.03 2cy3A1 GLU 85 H 0.00 0.10 -0.07 -0.55 8.60 8.09 2cy3A1 GLU 85 HA -0.24 0.07 0.26 -0.75 4.29 3.62 2cy3A1 GLU 85 HB2 -0.06 -0.00 0.11 -0.04 2.09 2.10 2cy3A1 GLU 85 HB3 -0.05 -0.00 0.04 -0.04 1.99 1.93 2cy3A1 GLU 85 HG2 -0.21 0.03 -0.10 -0.04 2.34 2.02 2cy3A1 GLU 85 HG3 -0.53 0.01 0.05 -0.04 2.34 1.83 2cy3A1 ASN 86 H -0.04 0.08 -0.41 -0.55 8.53 7.61 2cy3A1 ASN 86 HA -0.01 0.03 0.39 -0.75 4.76 4.42 2cy3A1 ASN 86 HB2 -0.02 0.11 0.04 -0.04 2.88 2.96 2cy3A1 ASN 86 HB3 -0.03 0.01 -0.09 -0.04 2.79 2.64 2cy3A1 ASN 86 HD21 0.01 0.13 -0.11 -0.04 7.03 7.02 2cy3A1 ASN 86 HD22 0.00 0.35 -0.13 -0.04 7.74 7.92 2cy3A1 ALA 87 H -0.13 0.57 -0.07 -0.55 8.40 8.22 2cy3A1 ALA 87 HA -0.36 0.02 0.38 -0.75 4.34 3.62 2cy3A1 ALA 87 HB3 -0.72 0.04 0.13 -0.04 1.41 0.82 2cy3A1 PHE 88 H -0.06 0.55 -0.06 -0.55 8.34 8.22 2cy3A1 PHE 88 HA -0.12 0.05 0.49 -0.75 4.62 4.29 2cy3A1 PHE 88 HB2 -0.10 0.07 0.06 -0.04 3.15 3.14 2cy3A1 PHE 88 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 2cy3A1 PHE 88 HD2 -0.12 0.07 0.02 -0.04 7.28 7.21 2cy3A1 PHE 88 HE2 -0.07 0.00 -0.00 -0.04 7.38 7.27 2cy3A1 PHE 88 HZ -0.00 -0.10 0.02 -0.04 7.32 7.19 2cy3A1 HIS 89 H 0.08 0.56 -0.08 -0.55 8.41 8.44 2cy3A1 HIS 89 HA 0.02 -0.04 0.45 -0.75 4.63 4.31 2cy3A1 HIS 89 HB2 0.03 0.18 0.19 -0.04 3.26 3.62 2cy3A1 HIS 89 HB3 0.02 -0.06 0.02 -0.04 3.20 3.14 2cy3A1 HIS 89 HD2 0.09 -0.04 -0.13 -0.04 6.97 6.84 2cy3A1 HIS 89 HE1 0.07 -0.04 0.00 -0.04 7.75 7.74 2cy3A1 THR 90 H 0.02 0.62 -0.12 -0.55 8.28 8.25 2cy3A1 THR 90 HA -0.01 -0.04 0.37 -0.75 4.39 3.97 2cy3A1 THR 90 HB -0.09 0.13 0.13 -0.04 4.32 4.45 2cy3A1 THR 90 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.09 2cy3A1 GLN 91 H -0.09 0.32 -0.26 -0.55 8.47 7.90 2cy3A1 GLN 91 HA -0.10 0.05 0.43 -0.75 4.36 3.99 2cy3A1 GLN 91 HB2 -0.18 0.05 0.16 -0.04 2.15 2.14 2cy3A1 GLN 91 HB3 -0.14 -0.00 0.23 -0.04 2.02 2.07 2cy3A1 GLN 91 HG2 -0.16 -0.01 -0.19 -0.04 2.40 2.00 2cy3A1 GLN 91 HG3 -0.13 -0.01 0.02 -0.04 2.39 2.23 2cy3A1 GLN 91 HE21 -0.16 0.18 0.17 -0.04 6.97 7.12 2cy3A1 GLN 91 HE22 -0.15 0.02 0.12 -0.04 7.69 7.65 2cy3A1 CYS 92 H -0.05 0.61 0.12 -0.55 8.50 8.63 2cy3A1 CYS 92 HA -0.23 0.03 0.39 -0.75 4.58 4.01 2cy3A1 CYS 92 HB2 -0.03 -0.04 0.12 -0.04 2.97 2.98 2cy3A1 CYS 92 HB3 -0.13 -0.00 0.02 -0.04 2.97 2.81 2cy3A1 ILE 93 H -0.05 0.33 0.05 -0.55 8.25 8.03 2cy3A1 ILE 93 HA -0.06 0.08 0.40 -0.75 4.18 3.84 2cy3A1 ILE 93 HB -0.04 0.16 0.15 -0.04 1.89 2.11 2cy3A1 ILE 93 HG12 -0.09 0.02 0.01 -0.04 1.49 1.39 2cy3A1 ILE 93 HG13 -0.07 -0.01 0.16 -0.04 1.21 1.26 2cy3A1 ILE 93 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.79 2cy3A1 ILE 93 HD13 -0.42 -0.02 0.02 -0.04 0.88 0.42 2cy3A1 ASP 94 H -0.04 0.39 -0.10 -0.55 8.40 8.10 2cy3A1 ASP 94 HA -0.01 -0.05 0.32 -0.75 4.63 4.14 2cy3A1 ASP 94 HB2 -0.04 0.34 0.20 -0.04 2.71 3.17 2cy3A1 ASP 94 HB3 -0.02 -0.07 0.03 -0.04 2.70 2.60 2cy3A1 CYS 95 H -0.06 0.39 -0.21 -0.55 8.50 8.07 2cy3A1 CYS 95 HA 0.02 0.01 0.42 -0.75 4.58 4.27 2cy3A1 CYS 95 HB2 -0.01 0.02 0.12 -0.04 2.97 3.06 2cy3A1 CYS 95 HB3 -0.04 0.13 0.14 -0.04 2.97 3.16 2cy3A1 HIS 96 H -0.04 0.45 -0.06 -0.55 8.41 8.22 2cy3A1 HIS 96 HA 0.03 -0.08 0.39 -0.75 4.63 4.22 2cy3A1 HIS 96 HB2 0.02 0.10 0.14 -0.04 3.26 3.48 2cy3A1 HIS 96 HB3 0.02 0.10 -0.14 -0.04 3.20 3.13 2cy3A1 HIS 96 HD2 0.08 -0.05 0.00 -0.04 6.97 6.95 2cy3A1 HIS 96 HE1 0.13 -0.01 -0.00 -0.04 7.75 7.82 2cy3A1 LYS 97 H 0.08 0.72 -0.06 -0.55 8.42 8.60 2cy3A1 LYS 97 HA 0.05 -0.02 0.39 -0.75 4.32 3.97 2cy3A1 LYS 97 HB2 0.03 -0.00 0.09 -0.04 1.87 1.94 2cy3A1 LYS 97 HB3 0.02 0.10 0.12 -0.04 1.79 1.99 2cy3A1 LYS 97 HG2 0.01 0.00 -0.14 -0.04 1.46 1.29 2cy3A1 LYS 97 HG3 0.02 -0.05 0.04 -0.04 1.46 1.42 2cy3A1 LYS 97 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2cy3A1 LYS 97 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2cy3A1 LYS 97 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2cy3A1 LYS 97 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2cy3A1 ALA 98 H 0.03 0.61 -0.09 -0.55 8.40 8.41 2cy3A1 ALA 98 HA 0.02 -0.04 0.36 -0.75 4.34 3.92 2cy3A1 ALA 98 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 2cy3A1 LEU 99 H 0.05 0.60 -0.12 -0.55 8.37 8.35 2cy3A1 LEU 99 HA 0.02 -0.00 0.43 -0.75 4.35 4.04 2cy3A1 LEU 99 HB2 0.05 0.05 0.14 -0.04 1.64 1.83 2cy3A1 LEU 99 HB3 0.02 0.07 -0.05 -0.04 1.64 1.65 2cy3A1 LEU 99 HG 0.07 0.20 0.03 -0.04 1.64 1.90 2cy3A1 LEU 99 HD13 0.05 -0.02 0.01 -0.04 0.93 0.92 2cy3A1 LEU 99 HD23 0.03 -0.04 -0.06 -0.04 0.89 0.77 2cy3A1 LYS 100 H 0.03 0.56 -0.12 -0.55 8.42 8.34 2cy3A1 LYS 100 HA 0.00 0.02 0.38 -0.75 4.32 3.96 2cy3A1 LYS 100 HB2 0.01 0.03 0.10 -0.04 1.87 1.98 2cy3A1 LYS 100 HB3 0.02 0.15 0.20 -0.04 1.79 2.11 2cy3A1 LYS 100 HG2 0.00 -0.00 -0.20 -0.04 1.46 1.22 2cy3A1 LYS 100 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 2cy3A1 LYS 100 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2cy3A1 LYS 100 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 2cy3A1 LYS 100 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.83 2cy3A1 LYS 100 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2cy3A1 LYS 101 H 0.01 0.50 -0.16 -0.55 8.42 8.23 2cy3A1 LYS 101 HA 0.01 -0.03 0.41 -0.75 4.32 3.95 2cy3A1 LYS 101 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 2cy3A1 LYS 101 HB3 0.01 0.19 0.15 -0.04 1.79 2.10 2cy3A1 LYS 101 HG2 0.00 0.01 -0.13 -0.04 1.46 1.31 2cy3A1 LYS 101 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 2cy3A1 LYS 101 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.59 2cy3A1 LYS 101 HD3 0.01 -0.03 0.00 -0.04 1.68 1.61 2cy3A1 LYS 101 HE2 0.01 0.10 0.05 -0.04 2.99 3.11 2cy3A1 LYS 101 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2cy3A1 ASP 102 H 0.01 0.38 -0.30 -0.55 8.40 7.94 2cy3A1 ASP 102 HA 0.00 0.02 0.48 -0.75 4.63 4.39 2cy3A1 ASP 102 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 2cy3A1 ASP 102 HB3 0.01 0.07 0.03 -0.04 2.70 2.76 2cy3A1 LYS 103 H 0.00 0.39 -0.65 -0.55 8.42 7.60 2cy3A1 LYS 103 HA -0.00 0.02 0.34 -0.75 4.32 3.93 2cy3A1 LYS 103 HB2 -0.00 0.01 -0.08 -0.04 1.87 1.76 2cy3A1 LYS 103 HB3 -0.00 0.11 0.09 -0.04 1.79 1.94 2cy3A1 LYS 103 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 2cy3A1 LYS 103 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 2cy3A1 LYS 103 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2cy3A1 LYS 103 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 2cy3A1 LYS 103 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2cy3A1 LYS 103 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2cy3A1 LYS 104 H -0.00 0.37 0.03 -0.55 8.42 8.26 2cy3A1 LYS 104 HA -0.01 0.07 0.61 -0.75 4.32 4.24 2cy3A1 LYS 104 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 2cy3A1 LYS 104 HB3 -0.00 0.10 -0.24 -0.04 1.79 1.61 2cy3A1 LYS 104 HG2 0.00 0.15 -0.11 -0.04 1.46 1.47 2cy3A1 LYS 104 HG3 0.00 0.11 -0.17 -0.04 1.46 1.36 2cy3A1 LYS 104 HD2 0.00 0.04 -0.12 -0.04 1.69 1.57 2cy3A1 LYS 104 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.54 2cy3A1 LYS 104 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 2cy3A1 LYS 104 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 2cy3A1 PRO 105 HA -0.04 -0.01 0.44 -0.51 4.44 4.32 2cy3A1 PRO 105 HB2 -0.04 0.01 0.07 -0.04 2.28 2.28 2cy3A1 PRO 105 HB3 -0.04 0.02 0.09 -0.04 2.02 2.04 2cy3A1 PRO 105 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 2cy3A1 PRO 105 HG3 -0.02 0.02 0.09 -0.04 2.03 2.07 2cy3A1 PRO 105 HD2 -0.01 0.10 0.18 -0.04 3.68 3.90 2cy3A1 PRO 105 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 2cy3A1 THR 106 H -0.07 0.17 0.24 -0.55 8.28 8.07 2cy3A1 THR 106 HA -0.07 0.11 0.57 -0.75 4.39 4.24 2cy3A1 THR 106 HB -0.02 0.12 -0.28 -0.04 4.32 4.11 2cy3A1 THR 106 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.03 2cy3A1 GLY 107 H -0.55 0.11 0.15 -0.55 8.43 7.60 2cy3A1 GLY 107 HA2 -0.33 0.18 0.89 -0.51 4.01 4.24 2cy3A1 GLY 107 HA3 -1.25 0.05 0.33 -0.51 4.01 2.63 2cy3A1 PRO 108 HA -0.02 -0.04 0.38 -0.51 4.44 4.24 2cy3A1 PRO 108 HB2 0.05 -0.03 -0.27 -0.04 2.28 1.99 2cy3A1 PRO 108 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 2cy3A1 PRO 108 HG2 0.18 -0.01 0.02 -0.04 2.03 2.18 2cy3A1 PRO 108 HG3 0.07 0.19 0.06 -0.04 2.03 2.31 2cy3A1 PRO 108 HD2 -0.09 0.08 0.22 -0.04 3.68 3.85 2cy3A1 PRO 108 HD3 -0.06 0.15 0.20 -0.04 3.65 3.90 2cy3A1 THR 109 H 0.03 -0.03 0.18 -0.55 8.28 7.91 2cy3A1 THR 109 HA 0.08 0.26 0.88 -0.75 4.39 4.85 2cy3A1 THR 109 HB 0.03 -0.03 0.07 -0.04 4.32 4.35 2cy3A1 THR 109 HG23 0.07 0.05 -0.17 -0.04 1.22 1.13 2cy3A1 ALA 110 H 0.02 -0.04 0.12 -0.55 8.40 7.96 2cy3A1 ALA 110 HA 0.01 0.16 0.67 -0.75 4.34 4.43 2cy3A1 ALA 110 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2cy3A1 CYS 111 H 0.02 0.19 0.16 -0.55 8.50 8.33 2cy3A1 CYS 111 HA 0.13 0.12 0.29 -0.75 4.58 4.36 2cy3A1 CYS 111 HB2 0.04 -0.01 0.11 -0.04 2.97 3.07 2cy3A1 CYS 111 HB3 0.06 0.05 0.09 -0.04 2.97 3.12 2cy3A1 GLY 112 H 0.04 0.06 -0.10 -0.55 8.43 7.89 2cy3A1 GLY 112 HA2 0.07 0.22 0.40 -0.51 4.01 4.20 2cy3A1 GLY 112 HA3 0.04 0.00 0.29 -0.51 4.01 3.83 2cy3A1 LYS 113 H 0.04 0.16 -0.51 -0.55 8.42 7.56 2cy3A1 LYS 113 HA 0.03 0.15 0.54 -0.75 4.32 4.29 2cy3A1 LYS 113 HB2 0.02 -0.11 0.03 -0.04 1.87 1.77 2cy3A1 LYS 113 HB3 0.03 -0.02 0.02 -0.04 1.79 1.77 2cy3A1 LYS 113 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 2cy3A1 LYS 113 HG3 0.01 0.05 0.09 -0.04 1.46 1.57 2cy3A1 LYS 113 HD2 -0.01 0.05 0.01 -0.04 1.69 1.71 2cy3A1 LYS 113 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2cy3A1 LYS 113 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2cy3A1 LYS 113 HE3 -0.01 0.08 0.00 -0.04 2.99 3.02 2cy3A1 CYS 114 H 0.06 0.24 -0.30 -0.55 8.50 7.95 2cy3A1 CYS 114 HA 0.01 0.19 0.86 -0.75 4.58 4.89 2cy3A1 CYS 114 HB2 0.03 -0.03 -0.17 -0.04 2.97 2.76 2cy3A1 CYS 114 HB3 -0.08 -0.01 -0.03 -0.04 2.97 2.81 2cy3A1 HIS 115 H 0.13 0.54 0.13 -0.55 8.41 8.67 2cy3A1 HIS 115 HA 0.02 0.17 0.39 -0.75 4.63 4.46 2cy3A1 HIS 115 HB2 0.02 -0.00 0.16 -0.04 3.26 3.39 2cy3A1 HIS 115 HB3 0.01 -0.10 0.02 -0.04 3.20 3.09 2cy3A1 HIS 115 HD2 0.04 0.01 0.07 -0.04 6.97 7.05 2cy3A1 HIS 115 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.59 2cy3A1 THR 116 H 0.04 0.42 0.14 -0.55 8.28 8.33 2cy3A1 THR 116 HA 0.05 0.24 1.05 -0.75 4.39 4.98 2cy3A1 THR 116 HB 0.02 -0.09 -0.04 -0.04 4.32 4.17 2cy3A1 THR 116 HG23 0.03 0.06 -0.47 -0.04 1.22 0.80 2cy3A1 THR 117 H 0.03 0.35 0.15 -0.55 8.28 8.25 2cy3A1 THR 117 HA 0.01 -0.02 0.40 -0.75 4.39 4.03 2cy3A1 THR 117 HB 0.01 -0.09 0.14 -0.04 4.32 4.34 2cy3A1 THR 117 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 2cy3A1 ASN 118 H 0.01 0.14 0.21 -0.55 8.53 8.34 2cy3A1 ASN 118 HA 0.01 0.07 0.30 -0.75 4.76 4.38 2cy3A1 ASN 118 HB2 0.02 0.09 -0.32 -0.04 2.88 2.62 2cy3A1 ASN 118 HB3 0.01 0.07 -0.03 -0.04 2.79 2.80 2cy3A1 ASN 118 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 2cy3A1 ASN 118 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72