============================================================================= 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 13 1.000 3.554 3.465 1.293 -99.200 -91.000 HIS 15 0.900 6.101 -0.923 9.656 -99.200 -91.000 PHE 24 1.000 3.890 5.474 -5.874 -99.200 -91.000 PHE 41 1.000 8.540 3.520 5.972 -99.200 -91.000 HIS 48 0.900 -1.241 -6.334 4.073 -99.200 -91.000 TYR 49 0.840 -7.185 -1.109 -0.772 -99.200 -91.000 HIS 76 0.900 -15.780 8.592 1.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cu1A8 GLY 1 HA2 -0.00 -0.04 0.12 -0.51 4.01 3.58 2cu1A8 GLY 1 HA3 -0.00 -0.14 0.20 -0.51 4.01 3.56 2cu1A8 SER 2 H -0.00 0.04 0.08 -0.55 8.46 8.03 2cu1A8 SER 2 HA -0.00 0.01 0.34 -0.75 4.49 4.09 2cu1A8 SER 2 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.01 2cu1A8 SER 2 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 2cu1A8 SER 3 H -0.00 -0.04 -0.16 -0.55 8.46 7.72 2cu1A8 SER 3 HA -0.00 0.01 0.44 -0.75 4.49 4.18 2cu1A8 SER 3 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.91 2cu1A8 SER 3 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 2cu1A8 GLY 4 H -0.00 0.03 -0.00 -0.55 8.43 7.91 2cu1A8 GLY 4 HA2 -0.00 0.19 0.54 -0.51 4.01 4.22 2cu1A8 GLY 4 HA3 -0.00 0.01 0.37 -0.51 4.01 3.87 2cu1A8 SER 5 H -0.00 0.17 0.12 -0.55 8.46 8.21 2cu1A8 SER 5 HA 0.00 0.03 0.31 -0.75 4.49 4.08 2cu1A8 SER 5 HB2 -0.00 -0.08 -0.11 -0.04 3.95 3.72 2cu1A8 SER 5 HB3 -0.00 0.16 0.16 -0.04 3.93 4.21 2cu1A8 SER 6 H -0.00 0.09 -0.22 -0.55 8.46 7.78 2cu1A8 SER 6 HA -0.00 0.15 0.89 -0.75 4.49 4.78 2cu1A8 SER 6 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 2cu1A8 SER 6 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.85 2cu1A8 GLY 7 H -0.00 0.19 -0.12 -0.55 8.43 7.95 2cu1A8 GLY 7 HA2 -0.00 0.08 0.46 -0.51 4.01 4.04 2cu1A8 GLY 7 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 2cu1A8 ASP 8 H -0.00 0.15 0.09 -0.55 8.40 8.09 2cu1A8 ASP 8 HA 0.02 0.13 0.80 -0.75 4.63 4.83 2cu1A8 ASP 8 HB2 -0.01 0.03 -0.14 -0.04 2.71 2.55 2cu1A8 ASP 8 HB3 0.01 -0.10 -0.34 -0.04 2.70 2.23 2cu1A8 VAL 9 H 0.07 0.38 0.08 -0.55 8.24 8.21 2cu1A8 VAL 9 HA 0.01 0.24 0.94 -0.75 4.13 4.56 2cu1A8 VAL 9 HB 0.07 -0.04 0.24 -0.04 2.12 2.34 2cu1A8 VAL 9 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 2cu1A8 VAL 9 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 2cu1A8 ARG 10 H -0.00 0.26 0.04 -0.55 8.46 8.20 2cu1A8 ARG 10 HA -0.00 0.18 0.50 -0.75 4.34 4.27 2cu1A8 ARG 10 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 2cu1A8 ARG 10 HB3 -0.02 0.03 0.13 -0.04 1.80 1.90 2cu1A8 ARG 10 HG2 -0.03 -0.07 -0.16 -0.04 1.67 1.37 2cu1A8 ARG 10 HG3 -0.02 0.01 -0.00 -0.04 1.67 1.62 2cu1A8 ARG 10 HD2 -0.01 0.12 -0.05 -0.04 3.22 3.23 2cu1A8 ARG 10 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.03 2cu1A8 VAL 11 H -0.03 0.55 0.32 -0.55 8.24 8.53 2cu1A8 VAL 11 HA -0.11 0.21 0.93 -0.75 4.13 4.39 2cu1A8 VAL 11 HB -0.12 -0.12 0.14 -0.04 2.12 1.98 2cu1A8 VAL 11 HG13 -0.51 0.04 -0.14 -0.04 0.97 0.33 2cu1A8 VAL 11 HG23 -0.00 0.05 -0.20 -0.04 0.95 0.76 2cu1A8 LYS 12 H -0.10 0.25 -0.04 -0.55 8.42 7.97 2cu1A8 LYS 12 HA -0.06 0.08 0.77 -0.75 4.32 4.35 2cu1A8 LYS 12 HB2 -0.02 -0.03 -0.04 -0.04 1.87 1.75 2cu1A8 LYS 12 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 2cu1A8 LYS 12 HG2 0.05 0.14 -0.15 -0.04 1.46 1.47 2cu1A8 LYS 12 HG3 0.03 -0.05 -0.07 -0.04 1.46 1.32 2cu1A8 LYS 12 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.59 2cu1A8 LYS 12 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 2cu1A8 LYS 12 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 2cu1A8 LYS 12 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 2cu1A8 PHE 13 H 0.06 0.66 0.28 -0.55 8.34 8.79 2cu1A8 PHE 13 HA 0.04 0.13 0.68 -0.75 4.62 4.71 2cu1A8 PHE 13 HB2 0.14 0.13 0.23 -0.04 3.15 3.61 2cu1A8 PHE 13 HB3 0.00 -0.04 0.00 -0.04 3.06 2.98 2cu1A8 PHE 13 HD2 0.06 0.01 -0.08 -0.04 7.28 7.23 2cu1A8 PHE 13 HE2 0.08 -0.06 -0.09 -0.04 7.38 7.26 2cu1A8 PHE 13 HZ 0.03 0.01 -0.08 -0.04 7.32 7.23 2cu1A8 GLU 14 H 0.22 0.13 0.22 -0.55 8.60 8.63 2cu1A8 GLU 14 HA 0.18 0.31 0.79 -0.75 4.29 4.82 2cu1A8 GLU 14 HB2 0.09 0.17 0.12 -0.04 2.09 2.43 2cu1A8 GLU 14 HB3 0.07 -0.12 -0.01 -0.04 1.99 1.89 2cu1A8 GLU 14 HG2 0.09 -0.04 -0.03 -0.04 2.34 2.31 2cu1A8 GLU 14 HG3 0.10 0.17 -0.29 -0.04 2.34 2.29 2cu1A8 HIS 15 H 0.24 0.76 0.08 -0.55 8.41 8.95 2cu1A8 HIS 15 HA 0.02 0.23 0.96 -0.75 4.63 5.09 2cu1A8 HIS 15 HB2 -0.03 -0.05 -0.10 -0.04 3.26 3.04 2cu1A8 HIS 15 HB3 0.25 -0.02 0.17 -0.04 3.20 3.56 2cu1A8 HIS 15 HD2 -0.23 -0.06 -0.18 -0.04 6.97 6.46 2cu1A8 HIS 15 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.65 2cu1A8 ARG 16 H 0.05 0.22 0.02 -0.55 8.46 8.20 2cu1A8 ARG 16 HA 0.07 0.04 0.32 -0.75 4.34 4.01 2cu1A8 ARG 16 HB2 0.20 0.12 -0.05 -0.04 1.90 2.12 2cu1A8 ARG 16 HB3 0.09 0.02 0.20 -0.04 1.80 2.06 2cu1A8 ARG 16 HG2 0.06 0.01 0.05 -0.04 1.67 1.75 2cu1A8 ARG 16 HG3 0.07 -0.03 0.03 -0.04 1.67 1.70 2cu1A8 ARG 16 HD2 0.14 0.00 -0.01 -0.04 3.22 3.32 2cu1A8 ARG 16 HD3 0.26 0.03 -0.07 -0.04 3.22 3.40 2cu1A8 GLY 17 H 0.09 0.06 -0.31 -0.55 8.43 7.72 2cu1A8 GLY 17 HA2 0.06 -0.01 0.29 -0.51 4.01 3.84 2cu1A8 GLY 17 HA3 0.06 0.23 0.79 -0.51 4.01 4.58 2cu1A8 GLU 18 H 0.14 0.61 -0.48 -0.55 8.60 8.33 2cu1A8 GLU 18 HA 0.07 0.04 0.42 -0.75 4.29 4.07 2cu1A8 GLU 18 HB2 0.29 0.20 0.20 -0.04 2.09 2.75 2cu1A8 GLU 18 HB3 0.31 -0.02 -0.07 -0.04 1.99 2.18 2cu1A8 GLU 18 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2cu1A8 GLU 18 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 2cu1A8 LYS 19 H 0.09 0.19 0.26 -0.55 8.42 8.41 2cu1A8 LYS 19 HA 0.21 0.36 0.95 -0.75 4.32 5.09 2cu1A8 LYS 19 HB2 0.08 -0.03 0.15 -0.04 1.87 2.03 2cu1A8 LYS 19 HB3 0.10 -0.04 0.01 -0.04 1.79 1.82 2cu1A8 LYS 19 HG2 0.09 0.05 -0.01 -0.04 1.46 1.56 2cu1A8 LYS 19 HG3 0.10 0.06 -0.32 -0.04 1.46 1.25 2cu1A8 LYS 19 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 2cu1A8 LYS 19 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 2cu1A8 LYS 19 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.93 2cu1A8 LYS 19 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2cu1A8 ARG 20 H 0.28 0.39 0.13 -0.55 8.46 8.70 2cu1A8 ARG 20 HA 0.15 0.11 0.74 -0.75 4.34 4.59 2cu1A8 ARG 20 HB2 0.64 -0.06 -0.11 -0.04 1.90 2.33 2cu1A8 ARG 20 HB3 0.42 0.02 -0.08 -0.04 1.80 2.11 2cu1A8 ARG 20 HG2 0.08 0.17 -0.24 -0.04 1.67 1.63 2cu1A8 ARG 20 HG3 0.13 -0.01 -0.14 -0.04 1.67 1.61 2cu1A8 ARG 20 HD2 0.11 -0.04 0.14 -0.04 3.22 3.38 2cu1A8 ARG 20 HD3 0.01 0.02 0.06 -0.04 3.22 3.27 2cu1A8 ILE 21 H 0.09 0.17 0.14 -0.55 8.25 8.10 2cu1A8 ILE 21 HA -0.01 0.23 0.91 -0.75 4.18 4.55 2cu1A8 ILE 21 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 2cu1A8 ILE 21 HG12 -0.00 -0.01 -0.09 -0.04 1.49 1.34 2cu1A8 ILE 21 HG13 0.03 -0.06 -0.08 -0.04 1.21 1.07 2cu1A8 ILE 21 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.64 2cu1A8 ILE 21 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 2cu1A8 LEU 22 H -0.07 0.60 0.39 -0.55 8.37 8.75 2cu1A8 LEU 22 HA -0.05 0.21 0.91 -0.75 4.35 4.67 2cu1A8 LEU 22 HB2 0.09 0.07 0.10 -0.04 1.64 1.87 2cu1A8 LEU 22 HB3 -0.12 -0.05 0.01 -0.04 1.64 1.44 2cu1A8 LEU 22 HG 0.10 0.05 -0.04 -0.04 1.64 1.70 2cu1A8 LEU 22 HD13 0.35 0.03 -0.38 -0.04 0.93 0.90 2cu1A8 LEU 22 HD23 0.54 -0.02 -0.04 -0.04 0.89 1.33 2cu1A8 GLN 23 H -0.39 0.23 0.09 -0.55 8.47 7.86 2cu1A8 GLN 23 HA -0.05 0.14 0.69 -0.75 4.36 4.39 2cu1A8 GLN 23 HB2 -0.14 0.02 0.04 -0.04 2.15 2.04 2cu1A8 GLN 23 HB3 -0.08 -0.02 -0.11 -0.04 2.02 1.77 2cu1A8 GLN 23 HG2 -0.04 0.03 -0.12 -0.04 2.40 2.22 2cu1A8 GLN 23 HG3 -0.06 -0.01 -0.45 -0.04 2.39 1.83 2cu1A8 GLN 23 HE21 -0.02 -0.01 -0.09 -0.04 6.97 6.80 2cu1A8 GLN 23 HE22 -0.02 0.03 -0.07 -0.04 7.69 7.59 2cu1A8 PHE 24 H 0.16 0.27 -0.00 -0.55 8.34 8.21 2cu1A8 PHE 24 HA -0.00 0.30 0.95 -0.75 4.62 5.11 2cu1A8 PHE 24 HB2 -0.03 -0.01 0.10 -0.04 3.15 3.18 2cu1A8 PHE 24 HB3 -0.01 0.02 -0.04 -0.04 3.06 2.98 2cu1A8 PHE 24 HD2 -0.02 0.08 -0.12 -0.04 7.28 7.19 2cu1A8 PHE 24 HE2 0.01 0.07 -0.19 -0.04 7.38 7.22 2cu1A8 PHE 24 HZ 0.13 0.05 -0.02 -0.04 7.32 7.45 2cu1A8 PRO 25 HA 0.03 0.02 0.47 -0.51 4.44 4.45 2cu1A8 PRO 25 HB2 0.02 0.16 0.01 -0.04 2.28 2.43 2cu1A8 PRO 25 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2cu1A8 PRO 25 HG2 0.04 0.05 0.11 -0.04 2.03 2.19 2cu1A8 PRO 25 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2cu1A8 PRO 25 HD2 0.06 0.07 0.21 -0.04 3.68 3.97 2cu1A8 PRO 25 HD3 -0.03 0.18 0.05 -0.04 3.65 3.81 2cu1A8 ARG 26 H 0.03 0.19 0.26 -0.55 8.46 8.38 2cu1A8 ARG 26 HA 0.02 -0.22 0.01 -0.75 4.34 3.40 2cu1A8 ARG 26 HB2 0.01 0.12 0.11 -0.04 1.90 2.09 2cu1A8 ARG 26 HB3 0.00 -0.00 0.01 -0.04 1.80 1.77 2cu1A8 ARG 26 HG2 -0.00 -0.19 0.07 -0.04 1.67 1.51 2cu1A8 ARG 26 HG3 0.01 0.06 0.04 -0.04 1.67 1.74 2cu1A8 ARG 26 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.18 2cu1A8 ARG 26 HD3 -0.00 0.06 -0.01 -0.04 3.22 3.22 2cu1A8 PRO 27 HA -0.00 -0.02 0.37 -0.51 4.44 4.28 2cu1A8 PRO 27 HB2 -0.00 0.02 -0.07 -0.04 2.28 2.18 2cu1A8 PRO 27 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 2cu1A8 PRO 27 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 2cu1A8 PRO 27 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 2cu1A8 PRO 27 HD2 0.01 0.15 0.32 -0.04 3.68 4.12 2cu1A8 PRO 27 HD3 0.01 0.06 0.20 -0.04 3.65 3.87 2cu1A8 VAL 28 H -0.01 0.10 0.10 -0.55 8.24 7.88 2cu1A8 VAL 28 HA 0.02 0.19 0.56 -0.75 4.13 4.14 2cu1A8 VAL 28 HB -0.06 -0.04 0.03 -0.04 2.12 2.00 2cu1A8 VAL 28 HG13 -0.20 -0.03 -0.14 -0.04 0.97 0.56 2cu1A8 VAL 28 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 2cu1A8 LYS 29 H -0.06 0.22 0.13 -0.55 8.42 8.16 2cu1A8 LYS 29 HA -0.05 0.19 0.93 -0.75 4.32 4.64 2cu1A8 LYS 29 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 2cu1A8 LYS 29 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.71 2cu1A8 LYS 29 HG2 0.00 0.11 -0.31 -0.04 1.46 1.22 2cu1A8 LYS 29 HG3 0.01 0.07 -0.03 -0.04 1.46 1.47 2cu1A8 LYS 29 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.62 2cu1A8 LYS 29 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.55 2cu1A8 LYS 29 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 2cu1A8 LYS 29 HE3 -0.00 0.08 -0.27 -0.04 2.99 2.76 2cu1A8 LEU 30 H -0.06 0.20 0.14 -0.55 8.37 8.10 2cu1A8 LEU 30 HA -0.11 0.13 0.34 -0.75 4.35 3.95 2cu1A8 LEU 30 HB2 -0.06 -0.03 0.01 -0.04 1.64 1.52 2cu1A8 LEU 30 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.58 2cu1A8 LEU 30 HG -0.04 0.04 -0.30 -0.04 1.64 1.31 2cu1A8 LEU 30 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 2cu1A8 LEU 30 HD23 -0.03 -0.05 -0.51 -0.04 0.89 0.26 2cu1A8 GLU 31 H -0.04 0.07 -0.13 -0.55 8.60 7.96 2cu1A8 GLU 31 HA -0.02 0.13 0.38 -0.75 4.29 4.03 2cu1A8 GLU 31 HB2 0.00 0.08 0.04 -0.04 2.09 2.17 2cu1A8 GLU 31 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 2cu1A8 GLU 31 HG2 0.00 0.06 -0.03 -0.04 2.34 2.33 2cu1A8 GLU 31 HG3 -0.00 -0.24 -0.04 -0.04 2.34 2.01 2cu1A8 ASP 32 H -0.04 0.01 -0.42 -0.55 8.40 7.40 2cu1A8 ASP 32 HA 0.09 0.07 0.36 -0.75 4.63 4.39 2cu1A8 ASP 32 HB2 -0.07 0.10 0.18 -0.04 2.71 2.88 2cu1A8 ASP 32 HB3 0.23 0.06 -0.03 -0.04 2.70 2.92 2cu1A8 LEU 33 H -0.27 0.38 -0.18 -0.55 8.37 7.76 2cu1A8 LEU 33 HA -0.49 0.03 0.33 -0.75 4.35 3.46 2cu1A8 LEU 33 HB2 -0.19 0.12 0.14 -0.04 1.64 1.68 2cu1A8 LEU 33 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.53 2cu1A8 LEU 33 HG -1.05 -0.04 -0.02 -0.04 1.64 0.48 2cu1A8 LEU 33 HD13 -0.24 -0.01 -0.10 -0.04 0.93 0.54 2cu1A8 LEU 33 HD23 -0.33 0.01 -0.06 -0.04 0.89 0.47 2cu1A8 ARG 34 H -0.02 0.36 -0.20 -0.55 8.46 8.05 2cu1A8 ARG 34 HA -0.02 0.06 0.35 -0.75 4.34 3.99 2cu1A8 ARG 34 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 2cu1A8 ARG 34 HB3 -0.01 0.01 0.01 -0.04 1.80 1.76 2cu1A8 ARG 34 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.64 2cu1A8 ARG 34 HG3 -0.02 0.23 0.10 -0.04 1.67 1.94 2cu1A8 ARG 34 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 2cu1A8 ARG 34 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2cu1A8 SER 35 H 0.04 0.64 -0.07 -0.55 8.46 8.53 2cu1A8 SER 35 HA 0.04 -0.01 0.30 -0.75 4.49 4.07 2cu1A8 SER 35 HB2 0.06 0.12 0.13 -0.04 3.95 4.22 2cu1A8 SER 35 HB3 0.11 0.03 0.10 -0.04 3.93 4.12 2cu1A8 LYS 36 H 0.20 0.54 -0.20 -0.55 8.42 8.40 2cu1A8 LYS 36 HA 0.13 0.01 0.41 -0.75 4.32 4.11 2cu1A8 LYS 36 HB2 0.49 0.09 0.17 -0.04 1.87 2.58 2cu1A8 LYS 36 HB3 0.24 -0.03 0.02 -0.04 1.79 1.98 2cu1A8 LYS 36 HG2 0.39 0.21 0.11 -0.04 1.46 2.14 2cu1A8 LYS 36 HG3 0.29 -0.05 -0.01 -0.04 1.46 1.65 2cu1A8 LYS 36 HD2 0.10 -0.04 0.01 -0.04 1.69 1.72 2cu1A8 LYS 36 HD3 0.08 -0.01 0.01 -0.04 1.68 1.72 2cu1A8 LYS 36 HE2 -0.06 0.01 0.01 -0.04 2.99 2.92 2cu1A8 LYS 36 HE3 -0.18 -0.02 0.01 -0.04 2.99 2.76 2cu1A8 ALA 37 H 0.18 0.52 0.01 -0.55 8.40 8.57 2cu1A8 ALA 37 HA -0.09 -0.04 0.32 -0.75 4.34 3.78 2cu1A8 ALA 37 HB3 -0.78 0.04 0.05 -0.04 1.41 0.68 2cu1A8 LYS 38 H -0.00 0.54 -0.68 -0.55 8.42 7.72 2cu1A8 LYS 38 HA -0.01 0.13 0.40 -0.75 4.32 4.09 2cu1A8 LYS 38 HB2 -0.01 -0.06 -0.06 -0.04 1.87 1.69 2cu1A8 LYS 38 HB3 0.02 0.24 0.07 -0.04 1.79 2.08 2cu1A8 LYS 38 HG2 0.02 0.00 -0.29 -0.04 1.46 1.15 2cu1A8 LYS 38 HG3 0.00 -0.12 -0.32 -0.04 1.46 0.99 2cu1A8 LYS 38 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.48 2cu1A8 LYS 38 HD3 0.02 0.05 -0.09 -0.04 1.68 1.61 2cu1A8 LYS 38 HE2 0.02 0.04 -0.12 -0.04 2.99 2.88 2cu1A8 LYS 38 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 2cu1A8 ILE 39 H 0.07 0.57 0.11 -0.55 8.25 8.45 2cu1A8 ILE 39 HA 0.05 0.05 0.56 -0.75 4.18 4.08 2cu1A8 ILE 39 HB 0.07 0.02 0.19 -0.04 1.89 2.13 2cu1A8 ILE 39 HG12 0.04 -0.06 0.00 -0.04 1.49 1.43 2cu1A8 ILE 39 HG13 0.05 0.15 0.06 -0.04 1.21 1.42 2cu1A8 ILE 39 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.87 2cu1A8 ILE 39 HD13 0.06 -0.04 -0.18 -0.04 0.88 0.67 2cu1A8 ALA 40 H 0.13 0.69 0.02 -0.55 8.40 8.70 2cu1A8 ALA 40 HA 0.07 0.05 0.41 -0.75 4.34 4.12 2cu1A8 ALA 40 HB3 0.25 0.00 -0.04 -0.04 1.41 1.58 2cu1A8 PHE 41 H 0.35 0.37 -0.21 -0.55 8.34 8.29 2cu1A8 PHE 41 HA -0.03 0.13 0.67 -0.75 4.62 4.63 2cu1A8 PHE 41 HB2 -0.07 0.27 0.16 -0.04 3.15 3.47 2cu1A8 PHE 41 HB3 -0.08 -0.06 0.03 -0.04 3.06 2.91 2cu1A8 PHE 41 HD2 -0.10 -0.04 -0.06 -0.04 7.28 7.04 2cu1A8 PHE 41 HE2 0.03 -0.03 -0.11 -0.04 7.38 7.23 2cu1A8 PHE 41 HZ 0.08 -0.03 -0.35 -0.04 7.32 6.99 2cu1A8 GLY 42 H 0.11 0.11 -0.49 -0.55 8.43 7.62 2cu1A8 GLY 42 HA2 0.04 0.09 0.40 -0.51 4.01 4.02 2cu1A8 GLY 42 HA3 0.03 0.01 0.42 -0.51 4.01 3.96 2cu1A8 GLN 43 H 0.08 0.11 -0.35 -0.55 8.47 7.77 2cu1A8 GLN 43 HA 0.02 0.10 0.83 -0.75 4.36 4.56 2cu1A8 GLN 43 HB2 0.01 -0.02 -0.13 -0.04 2.15 1.97 2cu1A8 GLN 43 HB3 0.02 0.05 -0.05 -0.04 2.02 1.99 2cu1A8 GLN 43 HG2 0.08 0.35 -0.36 -0.04 2.40 2.43 2cu1A8 GLN 43 HG3 0.09 -0.07 -0.11 -0.04 2.39 2.26 2cu1A8 GLN 43 HE21 -0.04 -0.06 -0.03 -0.04 6.97 6.80 2cu1A8 GLN 43 HE22 0.02 0.18 -0.01 -0.04 7.69 7.83 2cu1A8 SER 44 H 0.00 0.15 0.11 -0.55 8.46 8.17 2cu1A8 SER 44 HA -0.02 0.06 0.42 -0.75 4.49 4.19 2cu1A8 SER 44 HB2 -0.01 -0.00 -0.03 -0.04 3.95 3.87 2cu1A8 SER 44 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 2cu1A8 MET 45 H -0.06 0.24 0.16 -0.55 8.47 8.27 2cu1A8 MET 45 HA -0.03 0.10 0.65 -0.75 4.52 4.49 2cu1A8 MET 45 HB2 -0.09 -0.09 -0.18 -0.04 2.15 1.74 2cu1A8 MET 45 HB3 0.00 -0.00 -0.35 -0.04 2.03 1.64 2cu1A8 MET 45 HG2 -0.14 0.14 -0.13 -0.04 2.63 2.46 2cu1A8 MET 45 HG3 -0.29 -0.04 -0.12 -0.04 2.56 2.07 2cu1A8 MET 45 HE3 -0.01 0.02 -0.27 -0.04 2.10 1.81 2cu1A8 ASP 46 H -0.04 0.54 0.20 -0.55 8.40 8.55 2cu1A8 ASP 46 HA 0.03 0.08 0.47 -0.75 4.63 4.45 2cu1A8 ASP 46 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 2cu1A8 ASP 46 HB3 0.28 -0.03 -0.00 -0.04 2.70 2.91 2cu1A8 LEU 47 H 0.12 0.21 0.11 -0.55 8.37 8.26 2cu1A8 LEU 47 HA 0.12 0.21 0.83 -0.75 4.35 4.76 2cu1A8 LEU 47 HB2 0.06 0.04 0.16 -0.04 1.64 1.86 2cu1A8 LEU 47 HB3 0.13 -0.03 -0.02 -0.04 1.64 1.67 2cu1A8 LEU 47 HG 0.22 0.03 -0.15 -0.04 1.64 1.69 2cu1A8 LEU 47 HD13 -0.05 -0.03 -0.24 -0.04 0.93 0.57 2cu1A8 LEU 47 HD23 0.19 -0.00 -0.16 -0.04 0.89 0.87 2cu1A8 HIS 48 H 0.22 0.50 0.09 -0.55 8.41 8.68 2cu1A8 HIS 48 HA 0.06 0.08 1.00 -0.75 4.63 5.02 2cu1A8 HIS 48 HB2 -0.01 0.15 0.14 -0.04 3.26 3.51 2cu1A8 HIS 48 HB3 -0.02 -0.01 -0.15 -0.04 3.20 2.98 2cu1A8 HIS 48 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.78 2cu1A8 HIS 48 HE1 -0.01 -0.01 -0.13 -0.04 7.75 7.55 2cu1A8 TYR 49 H 0.24 0.39 0.23 -0.55 8.29 8.60 2cu1A8 TYR 49 HA 0.03 0.34 1.01 -0.75 4.56 5.19 2cu1A8 TYR 49 HB2 -0.01 0.29 0.01 -0.04 3.06 3.31 2cu1A8 TYR 49 HB3 0.00 -0.13 -0.00 -0.04 2.98 2.80 2cu1A8 TYR 49 HD2 -0.03 0.11 -0.05 -0.04 7.15 7.14 2cu1A8 TYR 49 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.69 2cu1A8 THR 50 H 0.01 0.34 0.12 -0.55 8.28 8.20 2cu1A8 THR 50 HA -0.29 0.01 0.91 -0.75 4.39 4.26 2cu1A8 THR 50 HB -0.07 0.23 -0.11 -0.04 4.32 4.33 2cu1A8 THR 50 HG23 -0.03 -0.03 -0.20 -0.04 1.22 0.92 2cu1A8 ASN 51 H -0.28 0.08 0.02 -0.55 8.53 7.80 2cu1A8 ASN 51 HA 0.05 0.15 0.47 -0.75 4.76 4.67 2cu1A8 ASN 51 HB2 -0.01 0.04 0.05 -0.04 2.88 2.92 2cu1A8 ASN 51 HB3 -0.07 -0.17 0.13 -0.04 2.79 2.64 2cu1A8 ASN 51 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 2cu1A8 ASN 51 HD22 0.04 0.03 -0.05 -0.04 7.74 7.72 2cu1A8 ASN 52 H -0.04 -0.11 0.01 -0.55 8.53 7.84 2cu1A8 ASN 52 HA 0.03 0.31 0.91 -0.75 4.76 5.26 2cu1A8 ASN 52 HB2 0.02 0.06 0.03 -0.04 2.88 2.94 2cu1A8 ASN 52 HB3 0.04 0.10 -0.02 -0.04 2.79 2.87 2cu1A8 ASN 52 HD21 0.00 0.11 0.04 -0.04 7.03 7.13 2cu1A8 ASN 52 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 2cu1A8 GLU 53 H -0.02 -0.06 0.19 -0.55 8.60 8.17 2cu1A8 GLU 53 HA -0.01 0.29 0.91 -0.75 4.29 4.73 2cu1A8 GLU 53 HB2 -0.01 0.02 0.03 -0.04 2.09 2.10 2cu1A8 GLU 53 HB3 -0.00 0.07 0.01 -0.04 1.99 2.03 2cu1A8 GLU 53 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 2cu1A8 GLU 53 HG3 -0.01 -0.11 0.09 -0.04 2.34 2.27 2cu1A8 LEU 54 H -0.04 -0.25 0.14 -0.55 8.37 7.68 2cu1A8 LEU 54 HA -0.04 0.25 0.70 -0.75 4.35 4.51 2cu1A8 LEU 54 HB2 -0.06 -0.10 0.09 -0.04 1.64 1.53 2cu1A8 LEU 54 HB3 -0.06 0.02 0.13 -0.04 1.64 1.69 2cu1A8 LEU 54 HG -0.03 0.08 -0.01 -0.04 1.64 1.64 2cu1A8 LEU 54 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 2cu1A8 LEU 54 HD23 -0.03 0.02 0.02 -0.04 0.89 0.87 2cu1A8 VAL 55 H -0.06 0.21 0.14 -0.55 8.24 7.98 2cu1A8 VAL 55 HA -0.15 0.17 0.78 -0.75 4.13 4.18 2cu1A8 VAL 55 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 2cu1A8 VAL 55 HG13 0.04 0.00 -0.32 -0.04 0.97 0.65 2cu1A8 VAL 55 HG23 -0.02 0.00 -0.40 -0.04 0.95 0.49 2cu1A8 ILE 56 H -0.32 0.65 0.13 -0.55 8.25 8.17 2cu1A8 ILE 56 HA -0.12 0.23 0.99 -0.75 4.18 4.52 2cu1A8 ILE 56 HB -0.26 0.02 0.15 -0.04 1.89 1.76 2cu1A8 ILE 56 HG12 -0.11 0.01 -0.07 -0.04 1.49 1.27 2cu1A8 ILE 56 HG13 -0.17 0.02 -0.44 -0.04 1.21 0.58 2cu1A8 ILE 56 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.86 2cu1A8 ILE 56 HD13 -0.74 -0.00 -0.03 -0.04 0.88 0.07 2cu1A8 PRO 57 HA -0.81 0.08 0.49 -0.51 4.44 3.68 2cu1A8 PRO 57 HB2 -0.33 0.01 0.01 -0.04 2.28 1.93 2cu1A8 PRO 57 HB3 -1.01 0.05 0.03 -0.04 2.02 1.05 2cu1A8 PRO 57 HG2 -0.12 -0.03 0.16 -0.04 2.03 1.99 2cu1A8 PRO 57 HG3 -0.12 0.08 0.07 -0.04 2.03 2.02 2cu1A8 PRO 57 HD2 -0.10 0.08 0.24 -0.04 3.68 3.86 2cu1A8 PRO 57 HD3 -0.13 0.21 0.03 -0.04 3.65 3.73 2cu1A8 LEU 58 H -0.05 0.54 0.51 -0.55 8.37 8.82 2cu1A8 LEU 58 HA 0.00 -0.09 0.42 -0.75 4.35 3.93 2cu1A8 LEU 58 HB2 0.03 0.20 0.31 -0.04 1.64 2.13 2cu1A8 LEU 58 HB3 -0.02 -0.10 0.06 -0.04 1.64 1.54 2cu1A8 LEU 58 HG 0.19 0.09 0.08 -0.04 1.64 1.96 2cu1A8 LEU 58 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2cu1A8 LEU 58 HD23 -0.16 -0.02 -0.14 -0.04 0.89 0.53 2cu1A8 THR 59 H -0.03 0.16 0.43 -0.55 8.28 8.29 2cu1A8 THR 59 HA -0.02 0.20 0.88 -0.75 4.39 4.70 2cu1A8 THR 59 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 2cu1A8 THR 59 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 2cu1A8 THR 60 H -0.02 0.06 0.23 -0.55 8.28 8.00 2cu1A8 THR 60 HA -0.02 0.28 0.98 -0.75 4.39 4.88 2cu1A8 THR 60 HB -0.01 -0.04 0.14 -0.04 4.32 4.36 2cu1A8 THR 60 HG23 -0.01 0.08 -0.08 -0.04 1.22 1.17 2cu1A8 GLN 61 H -0.02 0.27 0.18 -0.55 8.47 8.35 2cu1A8 GLN 61 HA -0.04 0.03 0.42 -0.75 4.36 4.01 2cu1A8 GLN 61 HB2 -0.03 0.04 0.19 -0.04 2.15 2.31 2cu1A8 GLN 61 HB3 -0.02 0.03 0.16 -0.04 2.02 2.15 2cu1A8 GLN 61 HG2 -0.02 0.10 0.02 -0.04 2.40 2.46 2cu1A8 GLN 61 HG3 -0.03 -0.03 -0.16 -0.04 2.39 2.13 2cu1A8 GLN 61 HE21 -0.04 -0.03 0.03 -0.04 6.97 6.88 2cu1A8 GLN 61 HE22 -0.05 0.31 0.13 -0.04 7.69 8.03 2cu1A8 ASP 62 H -0.02 0.12 -0.14 -0.55 8.40 7.82 2cu1A8 ASP 62 HA -0.02 0.08 0.32 -0.75 4.63 4.26 2cu1A8 ASP 62 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 2cu1A8 ASP 62 HB3 -0.01 0.00 -0.02 -0.04 2.70 2.63 2cu1A8 ASP 63 H -0.02 0.19 -0.49 -0.55 8.40 7.53 2cu1A8 ASP 63 HA 0.01 0.10 0.43 -0.75 4.63 4.41 2cu1A8 ASP 63 HB2 -0.01 0.11 0.18 -0.04 2.71 2.95 2cu1A8 ASP 63 HB3 0.05 0.06 -0.05 -0.04 2.70 2.72 2cu1A8 LEU 64 H -0.07 0.26 0.03 -0.55 8.37 8.05 2cu1A8 LEU 64 HA -0.21 0.08 0.39 -0.75 4.35 3.84 2cu1A8 LEU 64 HB2 -0.11 -0.00 0.06 -0.04 1.64 1.55 2cu1A8 LEU 64 HB3 -0.08 0.03 0.22 -0.04 1.64 1.76 2cu1A8 LEU 64 HG -0.11 0.05 -0.34 -0.04 1.64 1.20 2cu1A8 LEU 64 HD13 -0.18 0.01 -0.08 -0.04 0.93 0.64 2cu1A8 LEU 64 HD23 -0.11 0.01 -0.41 -0.04 0.89 0.34 2cu1A8 ASP 65 H -0.07 0.63 -0.03 -0.55 8.40 8.38 2cu1A8 ASP 65 HA -0.06 0.03 0.39 -0.75 4.63 4.23 2cu1A8 ASP 65 HB2 -0.04 -0.02 0.04 -0.04 2.71 2.64 2cu1A8 ASP 65 HB3 -0.03 0.10 -0.01 -0.04 2.70 2.72 2cu1A8 LYS 66 H -0.05 0.40 -0.39 -0.55 8.42 7.83 2cu1A8 LYS 66 HA -0.02 0.04 0.52 -0.75 4.32 4.11 2cu1A8 LYS 66 HB2 -0.00 0.16 0.23 -0.04 1.87 2.21 2cu1A8 LYS 66 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 2cu1A8 LYS 66 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 2cu1A8 LYS 66 HG3 -0.01 0.04 0.06 -0.04 1.46 1.52 2cu1A8 LYS 66 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2cu1A8 LYS 66 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2cu1A8 LYS 66 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2cu1A8 LYS 66 HE3 0.01 0.01 0.00 -0.04 2.99 2.96 2cu1A8 ALA 67 H -0.15 0.35 -0.32 -0.55 8.40 7.73 2cu1A8 ALA 67 HA -0.13 0.09 0.65 -0.75 4.34 4.20 2cu1A8 ALA 67 HB3 -1.01 0.04 0.05 -0.04 1.41 0.45 2cu1A8 VAL 68 H -0.14 0.61 0.06 -0.55 8.24 8.22 2cu1A8 VAL 68 HA -0.10 0.12 0.57 -0.75 4.13 3.96 2cu1A8 VAL 68 HB -0.07 0.03 0.10 -0.04 2.12 2.14 2cu1A8 VAL 68 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.85 2cu1A8 VAL 68 HG23 -0.12 0.02 -0.02 -0.04 0.95 0.79 2cu1A8 GLU 69 H -0.05 0.40 -0.13 -0.55 8.60 8.27 2cu1A8 GLU 69 HA -0.02 0.07 0.49 -0.75 4.29 4.08 2cu1A8 GLU 69 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.07 2cu1A8 GLU 69 HB3 -0.02 0.09 0.16 -0.04 1.99 2.17 2cu1A8 GLU 69 HG2 -0.02 -0.01 0.15 -0.04 2.34 2.41 2cu1A8 GLU 69 HG3 -0.00 0.02 -0.18 -0.04 2.34 2.14 2cu1A8 LEU 70 H -0.02 0.21 -0.41 -0.55 8.37 7.60 2cu1A8 LEU 70 HA 0.01 0.05 0.44 -0.75 4.35 4.10 2cu1A8 LEU 70 HB2 0.04 -0.06 0.07 -0.04 1.64 1.64 2cu1A8 LEU 70 HB3 0.03 0.21 0.16 -0.04 1.64 2.00 2cu1A8 LEU 70 HG 0.02 0.17 -0.01 -0.04 1.64 1.78 2cu1A8 LEU 70 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.70 2cu1A8 LEU 70 HD23 0.17 0.01 0.06 -0.04 0.89 1.09 2cu1A8 LEU 71 H -0.03 0.17 -0.45 -0.55 8.37 7.51 2cu1A8 LEU 71 HA -0.03 0.06 0.36 -0.75 4.35 3.98 2cu1A8 LEU 71 HB2 -0.04 -0.03 0.03 -0.04 1.64 1.55 2cu1A8 LEU 71 HB3 -0.05 0.03 0.18 -0.04 1.64 1.75 2cu1A8 LEU 71 HG -0.03 0.05 -0.33 -0.04 1.64 1.29 2cu1A8 LEU 71 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2cu1A8 LEU 71 HD23 -0.04 -0.07 0.01 -0.04 0.89 0.75 2cu1A8 ASP 72 H -0.02 0.27 -0.22 -0.55 8.40 7.88 2cu1A8 ASP 72 HA -0.01 0.10 0.35 -0.75 4.63 4.31 2cu1A8 ASP 72 HB2 -0.01 0.04 0.14 -0.04 2.71 2.84 2cu1A8 ASP 72 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.72 2cu1A8 ARG 73 H -0.00 0.30 -0.12 -0.55 8.46 8.08 2cu1A8 ARG 73 HA 0.01 -0.02 0.31 -0.75 4.34 3.89 2cu1A8 ARG 73 HB2 0.02 -0.08 0.07 -0.04 1.90 1.87 2cu1A8 ARG 73 HB3 0.01 0.02 0.13 -0.04 1.80 1.91 2cu1A8 ARG 73 HG2 0.01 0.12 0.11 -0.04 1.67 1.87 2cu1A8 ARG 73 HG3 0.03 -0.01 -0.28 -0.04 1.67 1.37 2cu1A8 ARG 73 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2cu1A8 ARG 73 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 2cu1A8 SER 74 H 0.00 0.26 -0.78 -0.55 8.46 7.40 2cu1A8 SER 74 HA 0.09 -0.12 0.62 -0.75 4.49 4.32 2cu1A8 SER 74 HB2 -0.15 -0.23 0.01 -0.04 3.95 3.54 2cu1A8 SER 74 HB3 0.03 -0.02 0.08 -0.04 3.93 3.98 2cu1A8 ILE 75 H 0.13 0.05 0.21 -0.55 8.25 8.09 2cu1A8 ILE 75 HA 0.02 0.24 0.49 -0.75 4.18 4.17 2cu1A8 ILE 75 HB 0.11 -0.21 0.23 -0.04 1.89 1.97 2cu1A8 ILE 75 HG12 0.06 0.07 0.14 -0.04 1.49 1.71 2cu1A8 ILE 75 HG13 0.04 -0.06 0.06 -0.04 1.21 1.20 2cu1A8 ILE 75 HG23 0.04 0.00 -0.11 -0.04 0.93 0.82 2cu1A8 ILE 75 HD13 0.02 0.05 -0.06 -0.04 0.88 0.85 2cu1A8 HIS 76 H 0.30 0.04 0.09 -0.55 8.41 8.29 2cu1A8 HIS 76 HA 0.01 0.02 0.30 -0.75 4.63 4.20 2cu1A8 HIS 76 HB2 0.01 0.01 0.03 -0.04 3.26 3.26 2cu1A8 HIS 76 HB3 0.01 -0.02 0.13 -0.04 3.20 3.27 2cu1A8 HIS 76 HD2 0.01 0.01 -0.07 -0.04 6.97 6.87 2cu1A8 HIS 76 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 2cu1A8 MET 77 H -0.79 -0.08 -0.74 -0.55 8.47 6.31 2cu1A8 MET 77 HA -0.23 -0.11 0.42 -0.75 4.52 3.85 2cu1A8 MET 77 HB2 -0.43 -0.09 0.05 -0.04 2.15 1.63 2cu1A8 MET 77 HB3 -0.25 0.29 0.04 -0.04 2.03 2.07 2cu1A8 MET 77 HG2 -0.08 -0.05 -0.07 -0.04 2.63 2.39 2cu1A8 MET 77 HG3 -0.09 -0.07 -0.34 -0.04 2.56 2.02 2cu1A8 MET 77 HE3 0.03 -0.01 0.04 -0.04 2.10 2.12 2cu1A8 LYS 78 H -0.06 0.05 0.33 -0.55 8.42 8.18 2cu1A8 LYS 78 HA -0.03 0.13 0.46 -0.75 4.32 4.13 2cu1A8 LYS 78 HB2 -0.02 -0.08 0.18 -0.04 1.87 1.91 2cu1A8 LYS 78 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 2cu1A8 LYS 78 HG2 -0.00 0.05 0.09 -0.04 1.46 1.56 2cu1A8 LYS 78 HG3 -0.00 0.05 0.16 -0.04 1.46 1.62 2cu1A8 LYS 78 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2cu1A8 LYS 78 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2cu1A8 LYS 78 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 2cu1A8 LYS 78 HE3 0.00 -0.00 0.05 -0.04 2.99 3.00 2cu1A8 SER 79 H -0.04 0.12 0.00 -0.55 8.46 8.00 2cu1A8 SER 79 HA -0.03 0.19 0.39 -0.75 4.49 4.28 2cu1A8 SER 79 HB2 -0.03 -0.12 -0.22 -0.04 3.95 3.54 2cu1A8 SER 79 HB3 -0.03 0.16 0.05 -0.04 3.93 4.06 2cu1A8 LEU 80 H -0.04 0.41 0.14 -0.55 8.37 8.34 2cu1A8 LEU 80 HA 0.01 0.14 0.65 -0.75 4.35 4.40 2cu1A8 LEU 80 HB2 -0.08 0.03 0.06 -0.04 1.64 1.61 2cu1A8 LEU 80 HB3 -0.08 0.01 0.20 -0.04 1.64 1.72 2cu1A8 LEU 80 HG -0.04 0.07 -0.29 -0.04 1.64 1.34 2cu1A8 LEU 80 HD13 -0.32 0.04 -0.09 -0.04 0.93 0.52 2cu1A8 LEU 80 HD23 -0.22 -0.04 -0.10 -0.04 0.89 0.49 2cu1A8 LYS 81 H 0.04 0.31 0.22 -0.55 8.42 8.44 2cu1A8 LYS 81 HA 0.02 0.08 0.47 -0.75 4.32 4.14 2cu1A8 LYS 81 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 2cu1A8 LYS 81 HB3 0.05 -0.01 0.19 -0.04 1.79 1.98 2cu1A8 LYS 81 HG2 0.05 -0.03 -0.19 -0.04 1.46 1.24 2cu1A8 LYS 81 HG3 0.04 0.06 0.03 -0.04 1.46 1.55 2cu1A8 LYS 81 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2cu1A8 LYS 81 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2cu1A8 LYS 81 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 2cu1A8 LYS 81 HE3 0.03 0.01 -0.07 -0.04 2.99 2.93 2cu1A8 ILE 82 H 0.05 0.62 0.35 -0.55 8.25 8.72 2cu1A8 ILE 82 HA 0.16 0.15 0.79 -0.75 4.18 4.53 2cu1A8 ILE 82 HB 0.18 0.00 -0.08 -0.04 1.89 1.95 2cu1A8 ILE 82 HG12 -0.03 0.27 -0.46 -0.04 1.49 1.23 2cu1A8 ILE 82 HG13 -0.10 -0.06 -0.18 -0.04 1.21 0.82 2cu1A8 ILE 82 HG23 0.37 -0.07 -0.20 -0.04 0.93 0.99 2cu1A8 ILE 82 HD13 0.09 -0.03 -0.23 -0.04 0.88 0.67 2cu1A8 LEU 83 H 0.15 0.33 0.15 -0.55 8.37 8.45 2cu1A8 LEU 83 HA 0.04 0.27 1.15 -0.75 4.35 5.06 2cu1A8 LEU 83 HB2 0.04 0.03 0.22 -0.04 1.64 1.89 2cu1A8 LEU 83 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 2cu1A8 LEU 83 HG 0.01 -0.05 -0.07 -0.04 1.64 1.49 2cu1A8 LEU 83 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 2cu1A8 LEU 83 HD23 0.06 0.13 -0.37 -0.04 0.89 0.66 2cu1A8 LEU 84 H -0.07 0.27 0.14 -0.55 8.37 8.17 2cu1A8 LEU 84 HA -0.15 0.40 0.59 -0.75 4.35 4.44 2cu1A8 LEU 84 HB2 -0.13 -0.03 0.01 -0.04 1.64 1.45 2cu1A8 LEU 84 HB3 -0.18 0.02 -0.10 -0.04 1.64 1.34 2cu1A8 LEU 84 HG -0.28 -0.13 -0.06 -0.04 1.64 1.12 2cu1A8 LEU 84 HD13 -1.11 0.00 -0.09 -0.04 0.93 -0.31 2cu1A8 LEU 84 HD23 -0.64 0.06 -0.13 -0.04 0.89 0.14 2cu1A8 VAL 85 H -0.17 0.35 0.17 -0.55 8.24 8.04 2cu1A8 VAL 85 HA -0.33 0.14 0.94 -0.75 4.13 4.13 2cu1A8 VAL 85 HB -0.27 -0.10 0.08 -0.04 2.12 1.78 2cu1A8 VAL 85 HG13 -0.15 0.05 -0.09 -0.04 0.97 0.74 2cu1A8 VAL 85 HG23 -0.42 -0.00 -0.33 -0.04 0.95 0.15 2cu1A8 ILE 86 H 0.05 0.14 0.08 -0.55 8.25 7.97 2cu1A8 ILE 86 HA 0.06 0.09 0.40 -0.75 4.18 3.98 2cu1A8 ILE 86 HB 0.05 -0.00 0.06 -0.04 1.89 1.96 2cu1A8 ILE 86 HG12 0.35 -0.04 0.07 -0.04 1.49 1.82 2cu1A8 ILE 86 HG13 0.10 0.02 0.01 -0.04 1.21 1.29 2cu1A8 ILE 86 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2cu1A8 ILE 86 HD13 0.03 0.03 -0.06 -0.04 0.88 0.84 2cu1A8 ASN 87 H 0.01 0.28 0.27 -0.55 8.53 8.53 2cu1A8 ASN 87 HA -0.00 0.18 0.86 -0.75 4.76 5.04 2cu1A8 ASN 87 HB2 -0.00 -0.04 -0.01 -0.04 2.88 2.78 2cu1A8 ASN 87 HB3 -0.00 0.01 0.05 -0.04 2.79 2.80 2cu1A8 ASN 87 HD21 0.00 -0.03 -0.15 -0.04 7.03 6.81 2cu1A8 ASN 87 HD22 0.00 -0.00 -0.12 -0.04 7.74 7.59 2cu1A8 GLY 88 H 0.00 0.19 0.16 -0.55 8.43 8.24 2cu1A8 GLY 88 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 2cu1A8 GLY 88 HA3 0.00 0.17 0.82 -0.51 4.01 4.49 2cu1A8 SER 89 H 0.00 0.14 0.13 -0.55 8.46 8.19 2cu1A8 SER 89 HA 0.00 0.09 0.60 -0.75 4.49 4.43 2cu1A8 SER 89 HB2 0.00 0.00 0.10 -0.04 3.95 4.02 2cu1A8 SER 89 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97 2cu1A8 THR 90 H 0.00 0.21 0.22 -0.55 8.28 8.16 2cu1A8 THR 90 HA 0.00 0.17 0.90 -0.75 4.39 4.71 2cu1A8 THR 90 HB 0.00 0.04 -0.13 -0.04 4.32 4.18 2cu1A8 THR 90 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2cu1A8 GLN 91 H 0.00 0.25 0.14 -0.55 8.47 8.32 2cu1A8 GLN 91 HA 0.00 0.16 0.83 -0.75 4.36 4.60 2cu1A8 GLN 91 HB2 0.00 -0.00 -0.23 -0.04 2.15 1.88 2cu1A8 GLN 91 HB3 0.00 -0.00 -0.03 -0.04 2.02 1.94 2cu1A8 GLN 91 HG2 0.00 -0.00 -0.12 -0.04 2.40 2.24 2cu1A8 GLN 91 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 2cu1A8 GLN 91 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 2cu1A8 GLN 91 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.60 2cu1A8 ALA 92 H 0.00 0.22 0.10 -0.55 8.40 8.18 2cu1A8 ALA 92 HA 0.00 0.18 1.00 -0.75 4.34 4.76 2cu1A8 ALA 92 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 2cu1A8 THR 93 H 0.00 0.22 0.15 -0.55 8.28 8.10 2cu1A8 THR 93 HA 0.00 0.20 0.91 -0.75 4.39 4.75 2cu1A8 THR 93 HB 0.00 0.02 -0.04 -0.04 4.32 4.26 2cu1A8 THR 93 HG23 0.00 0.02 0.05 -0.04 1.22 1.24 2cu1A8 ASN 94 H 0.00 0.17 0.09 -0.55 8.53 8.25 2cu1A8 ASN 94 HA 0.00 0.14 0.51 -0.75 4.76 4.66 2cu1A8 ASN 94 HB2 0.00 0.01 0.10 -0.04 2.88 2.96 2cu1A8 ASN 94 HB3 0.00 0.00 0.17 -0.04 2.79 2.93 2cu1A8 ASN 94 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2cu1A8 ASN 94 HD22 0.00 -0.01 0.01 -0.04 7.74 7.71 2cu1A8 LEU 95 H 0.00 0.46 -0.78 -0.55 8.37 7.51 2cu1A8 LEU 95 HA 0.00 0.11 0.74 -0.75 4.35 4.44 2cu1A8 LEU 95 HB2 0.00 -0.03 -0.29 -0.04 1.64 1.27 2cu1A8 LEU 95 HB3 0.00 -0.02 -0.07 -0.04 1.64 1.51 2cu1A8 LEU 95 HG 0.00 0.13 -0.09 -0.04 1.64 1.64 2cu1A8 LEU 95 HD13 0.00 0.03 0.08 -0.04 0.93 1.00 2cu1A8 LEU 95 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2cu1A8 GLU 96 H 0.00 0.13 0.09 -0.55 8.60 8.27 2cu1A8 GLU 96 HA 0.00 0.18 0.69 -0.75 4.29 4.41 2cu1A8 GLU 96 HB2 0.00 0.07 -0.02 -0.04 2.09 2.11 2cu1A8 GLU 96 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 2cu1A8 GLU 96 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 2cu1A8 GLU 96 HG3 0.00 0.02 -0.06 -0.04 2.34 2.26 2cu1A8 PRO 97 HA 0.00 0.06 0.41 -0.51 4.44 4.39 2cu1A8 PRO 97 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2cu1A8 PRO 97 HB3 0.00 0.04 0.09 -0.04 2.02 2.10 2cu1A8 PRO 97 HG2 0.00 0.01 0.16 -0.04 2.03 2.16 2cu1A8 PRO 97 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2cu1A8 PRO 97 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2cu1A8 PRO 97 HD3 0.00 0.20 0.24 -0.04 3.65 4.05 2cu1A8 SER 98 H 0.00 0.20 0.21 -0.55 8.46 8.33 2cu1A8 SER 98 HA 0.00 0.07 0.74 -0.75 4.49 4.55 2cu1A8 SER 98 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 2cu1A8 SER 98 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2cu1A8 GLY 99 H 0.00 0.10 0.14 -0.55 8.43 8.12 2cu1A8 GLY 99 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 2cu1A8 GLY 99 HA3 -0.00 -0.00 0.34 -0.51 4.01 3.84 2cu1A8 PRO 100 HA 0.00 0.06 0.45 -0.51 4.44 4.44 2cu1A8 PRO 100 HB2 0.00 0.03 -0.05 -0.04 2.28 2.22 2cu1A8 PRO 100 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2cu1A8 PRO 100 HG2 0.00 0.02 -0.03 -0.04 2.03 1.97 2cu1A8 PRO 100 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2cu1A8 PRO 100 HD2 0.00 0.03 0.18 -0.04 3.68 3.86 2cu1A8 PRO 100 HD3 0.00 0.16 0.13 -0.04 3.65 3.91 2cu1A8 SER 101 H 0.00 0.01 0.16 -0.55 8.46 8.09 2cu1A8 SER 101 HA 0.00 0.22 0.85 -0.75 4.49 4.80 2cu1A8 SER 101 HB2 0.00 0.10 -0.10 -0.04 3.95 3.90 2cu1A8 SER 101 HB3 0.00 -0.07 0.09 -0.04 3.93 3.91 2cu1A8 SER 102 H 0.00 0.02 0.18 -0.55 8.46 8.11 2cu1A8 SER 102 HA 0.00 0.09 0.67 -0.75 4.49 4.49 2cu1A8 SER 102 HB2 0.00 -0.03 0.19 -0.04 3.95 4.07 2cu1A8 SER 102 HB3 0.00 0.08 -0.01 -0.04 3.93 3.96 2cu1A8 GLY 103 H 0.00 0.13 0.10 -0.55 8.43 8.11 2cu1A8 GLY 103 HA2 0.00 0.25 0.73 -0.51 4.01 4.48 2cu1A8 GLY 103 HA3 0.00 0.08 0.12 -0.51 4.01 3.70