============================================================================= 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 3.633 3.536 1.185 -99.200 -91.000 HIS 15 0.900 6.255 -0.836 9.759 -99.200 -91.000 PHE 24 1.000 3.984 5.479 -5.947 -99.200 -91.000 PHE 41 1.000 8.709 3.097 6.224 -99.200 -91.000 HIS 48 0.900 -1.195 -6.280 4.227 -99.200 -91.000 TYR 49 0.840 -6.975 -0.985 -0.676 -99.200 -91.000 HIS 76 0.900 -16.664 7.701 0.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cu1A5 GLY 1 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.66 2cu1A5 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.66 2cu1A5 SER 2 H -0.00 0.12 0.11 -0.55 8.46 8.14 2cu1A5 SER 2 HA -0.00 0.20 0.93 -0.75 4.49 4.86 2cu1A5 SER 2 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2cu1A5 SER 2 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 2cu1A5 SER 3 H -0.00 0.19 0.18 -0.55 8.46 8.29 2cu1A5 SER 3 HA -0.00 0.19 0.86 -0.75 4.49 4.78 2cu1A5 SER 3 HB2 -0.00 0.05 -0.10 -0.04 3.95 3.86 2cu1A5 SER 3 HB3 -0.00 0.00 0.02 -0.04 3.93 3.92 2cu1A5 GLY 4 H -0.00 0.14 -0.03 -0.55 8.43 7.99 2cu1A5 GLY 4 HA2 -0.00 0.10 0.41 -0.51 4.01 4.01 2cu1A5 GLY 4 HA3 -0.00 0.02 0.38 -0.51 4.01 3.90 2cu1A5 SER 5 H -0.00 0.18 0.03 -0.55 8.46 8.12 2cu1A5 SER 5 HA -0.00 0.19 0.80 -0.75 4.49 4.73 2cu1A5 SER 5 HB2 -0.00 0.06 0.03 -0.04 3.95 4.00 2cu1A5 SER 5 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2cu1A5 SER 6 H -0.00 0.30 0.04 -0.55 8.46 8.25 2cu1A5 SER 6 HA -0.00 0.11 0.75 -0.75 4.49 4.59 2cu1A5 SER 6 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.87 2cu1A5 SER 6 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2cu1A5 GLY 7 H -0.00 0.15 0.05 -0.55 8.43 8.09 2cu1A5 GLY 7 HA2 -0.00 -0.07 0.37 -0.51 4.01 3.80 2cu1A5 GLY 7 HA3 -0.00 0.20 0.59 -0.51 4.01 4.29 2cu1A5 ASP 8 H -0.01 0.09 0.10 -0.55 8.40 8.04 2cu1A5 ASP 8 HA 0.01 0.07 0.52 -0.75 4.63 4.48 2cu1A5 ASP 8 HB2 -0.01 0.03 -0.11 -0.04 2.71 2.57 2cu1A5 ASP 8 HB3 -0.01 -0.09 -0.28 -0.04 2.70 2.28 2cu1A5 VAL 9 H 0.05 0.26 -0.02 -0.55 8.24 7.98 2cu1A5 VAL 9 HA 0.01 0.25 0.95 -0.75 4.13 4.58 2cu1A5 VAL 9 HB 0.08 -0.02 0.24 -0.04 2.12 2.38 2cu1A5 VAL 9 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 2cu1A5 VAL 9 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.84 2cu1A5 ARG 10 H -0.00 0.25 0.03 -0.55 8.46 8.18 2cu1A5 ARG 10 HA -0.01 0.27 0.57 -0.75 4.34 4.41 2cu1A5 ARG 10 HB2 -0.02 0.02 0.11 -0.04 1.90 1.97 2cu1A5 ARG 10 HB3 -0.02 -0.02 0.10 -0.04 1.80 1.82 2cu1A5 ARG 10 HG2 -0.03 -0.07 -0.13 -0.04 1.67 1.40 2cu1A5 ARG 10 HG3 -0.03 0.08 -0.01 -0.04 1.67 1.68 2cu1A5 ARG 10 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.15 2cu1A5 ARG 10 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2cu1A5 VAL 11 H -0.03 0.55 0.30 -0.55 8.24 8.51 2cu1A5 VAL 11 HA -0.11 0.18 1.00 -0.75 4.13 4.45 2cu1A5 VAL 11 HB -0.08 -0.10 0.15 -0.04 2.12 2.05 2cu1A5 VAL 11 HG13 -0.45 0.03 -0.17 -0.04 0.97 0.34 2cu1A5 VAL 11 HG23 -0.01 0.05 -0.20 -0.04 0.95 0.74 2cu1A5 LYS 12 H -0.10 0.21 0.02 -0.55 8.42 8.00 2cu1A5 LYS 12 HA -0.08 0.05 0.67 -0.75 4.32 4.21 2cu1A5 LYS 12 HB2 -0.02 -0.04 0.01 -0.04 1.87 1.78 2cu1A5 LYS 12 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 2cu1A5 LYS 12 HG2 0.05 0.13 -0.12 -0.04 1.46 1.47 2cu1A5 LYS 12 HG3 0.03 -0.07 -0.07 -0.04 1.46 1.31 2cu1A5 LYS 12 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.59 2cu1A5 LYS 12 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2cu1A5 LYS 12 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 2cu1A5 LYS 12 HE3 0.04 0.00 -0.05 -0.04 2.99 2.95 2cu1A5 PHE 13 H 0.07 0.51 0.25 -0.55 8.34 8.62 2cu1A5 PHE 13 HA 0.05 0.18 0.78 -0.75 4.62 4.87 2cu1A5 PHE 13 HB2 0.15 0.05 0.22 -0.04 3.15 3.53 2cu1A5 PHE 13 HB3 0.04 -0.03 0.02 -0.04 3.06 3.05 2cu1A5 PHE 13 HD2 0.08 -0.01 -0.06 -0.04 7.28 7.26 2cu1A5 PHE 13 HE2 0.10 -0.07 -0.08 -0.04 7.38 7.29 2cu1A5 PHE 13 HZ 0.05 0.01 -0.04 -0.04 7.32 7.31 2cu1A5 GLU 14 H 0.23 0.10 0.25 -0.55 8.60 8.63 2cu1A5 GLU 14 HA 0.19 0.41 0.90 -0.75 4.29 5.03 2cu1A5 GLU 14 HB2 0.09 0.15 0.15 -0.04 2.09 2.44 2cu1A5 GLU 14 HB3 0.07 -0.11 -0.01 -0.04 1.99 1.91 2cu1A5 GLU 14 HG2 0.07 -0.07 -0.05 -0.04 2.34 2.24 2cu1A5 GLU 14 HG3 0.11 0.12 0.10 -0.04 2.34 2.62 2cu1A5 HIS 15 H 0.22 0.78 0.08 -0.55 8.41 8.93 2cu1A5 HIS 15 HA 0.03 0.12 0.68 -0.75 4.63 4.71 2cu1A5 HIS 15 HB2 -0.03 -0.02 -0.30 -0.04 3.26 2.87 2cu1A5 HIS 15 HB3 0.33 -0.03 0.05 -0.04 3.20 3.50 2cu1A5 HIS 15 HD2 -0.31 -0.09 -0.16 -0.04 6.97 6.36 2cu1A5 HIS 15 HE1 0.00 -0.05 0.02 -0.04 7.75 7.68 2cu1A5 ARG 16 H 0.08 0.19 0.10 -0.55 8.46 8.28 2cu1A5 ARG 16 HA 0.08 0.04 0.36 -0.75 4.34 4.06 2cu1A5 ARG 16 HB2 0.22 0.07 -0.13 -0.04 1.90 2.02 2cu1A5 ARG 16 HB3 0.10 0.03 0.23 -0.04 1.80 2.12 2cu1A5 ARG 16 HG2 0.08 0.02 0.07 -0.04 1.67 1.80 2cu1A5 ARG 16 HG3 0.13 -0.03 0.09 -0.04 1.67 1.82 2cu1A5 ARG 16 HD2 0.14 -0.00 0.02 -0.04 3.22 3.33 2cu1A5 ARG 16 HD3 0.31 -0.00 -0.04 -0.04 3.22 3.45 2cu1A5 GLY 17 H 0.09 0.05 -0.26 -0.55 8.43 7.76 2cu1A5 GLY 17 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 2cu1A5 GLY 17 HA3 0.06 0.17 0.70 -0.51 4.01 4.43 2cu1A5 GLU 18 H 0.13 0.61 -0.51 -0.55 8.60 8.29 2cu1A5 GLU 18 HA 0.07 0.03 0.43 -0.75 4.29 4.07 2cu1A5 GLU 18 HB2 0.29 0.11 0.14 -0.04 2.09 2.59 2cu1A5 GLU 18 HB3 0.11 -0.02 -0.02 -0.04 1.99 2.02 2cu1A5 GLU 18 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 2cu1A5 GLU 18 HG3 0.05 0.10 0.08 -0.04 2.34 2.54 2cu1A5 LYS 19 H 0.10 0.22 0.22 -0.55 8.42 8.41 2cu1A5 LYS 19 HA 0.24 0.25 0.68 -0.75 4.32 4.73 2cu1A5 LYS 19 HB2 0.09 -0.07 0.01 -0.04 1.87 1.86 2cu1A5 LYS 19 HB3 0.11 0.08 0.12 -0.04 1.79 2.07 2cu1A5 LYS 19 HG2 0.10 0.01 -0.17 -0.04 1.46 1.35 2cu1A5 LYS 19 HG3 0.09 0.06 -0.45 -0.04 1.46 1.12 2cu1A5 LYS 19 HD2 0.05 -0.03 0.00 -0.04 1.69 1.67 2cu1A5 LYS 19 HD3 0.06 -0.05 -0.02 -0.04 1.68 1.62 2cu1A5 LYS 19 HE2 0.06 0.09 -0.01 -0.04 2.99 3.08 2cu1A5 LYS 19 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.94 2cu1A5 ARG 20 H 0.27 0.33 0.13 -0.55 8.46 8.64 2cu1A5 ARG 20 HA 0.14 0.11 0.70 -0.75 4.34 4.55 2cu1A5 ARG 20 HB2 0.55 -0.07 -0.10 -0.04 1.90 2.24 2cu1A5 ARG 20 HB3 0.36 0.03 -0.08 -0.04 1.80 2.08 2cu1A5 ARG 20 HG2 0.11 0.23 -0.15 -0.04 1.67 1.82 2cu1A5 ARG 20 HG3 0.17 -0.01 -0.12 -0.04 1.67 1.67 2cu1A5 ARG 20 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.25 2cu1A5 ARG 20 HD3 0.10 -0.04 0.13 -0.04 3.22 3.37 2cu1A5 ILE 21 H 0.07 0.18 0.14 -0.55 8.25 8.09 2cu1A5 ILE 21 HA -0.04 0.20 0.82 -0.75 4.18 4.40 2cu1A5 ILE 21 HB 0.01 0.00 0.12 -0.04 1.89 1.98 2cu1A5 ILE 21 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.34 2cu1A5 ILE 21 HG13 0.03 -0.06 -0.07 -0.04 1.21 1.07 2cu1A5 ILE 21 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 2cu1A5 ILE 21 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2cu1A5 LEU 22 H -0.09 0.55 0.32 -0.55 8.37 8.60 2cu1A5 LEU 22 HA -0.07 0.22 0.91 -0.75 4.35 4.66 2cu1A5 LEU 22 HB2 0.10 0.09 0.12 -0.04 1.64 1.91 2cu1A5 LEU 22 HB3 -0.27 -0.06 0.03 -0.04 1.64 1.29 2cu1A5 LEU 22 HG 0.09 0.04 -0.06 -0.04 1.64 1.66 2cu1A5 LEU 22 HD13 0.34 0.05 -0.31 -0.04 0.93 0.96 2cu1A5 LEU 22 HD23 0.56 -0.01 -0.04 -0.04 0.89 1.35 2cu1A5 GLN 23 H -0.42 0.23 0.07 -0.55 8.47 7.81 2cu1A5 GLN 23 HA -0.08 0.15 0.69 -0.75 4.36 4.36 2cu1A5 GLN 23 HB2 -0.15 0.02 0.05 -0.04 2.15 2.04 2cu1A5 GLN 23 HB3 -0.10 -0.02 -0.09 -0.04 2.02 1.77 2cu1A5 GLN 23 HG2 -0.05 0.02 -0.13 -0.04 2.40 2.20 2cu1A5 GLN 23 HG3 -0.07 0.01 -0.41 -0.04 2.39 1.88 2cu1A5 GLN 23 HE21 -0.03 0.01 -0.09 -0.04 6.97 6.82 2cu1A5 GLN 23 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.58 2cu1A5 PHE 24 H 0.12 0.37 0.02 -0.55 8.34 8.29 2cu1A5 PHE 24 HA -0.00 0.29 0.96 -0.75 4.62 5.11 2cu1A5 PHE 24 HB2 -0.02 0.01 0.11 -0.04 3.15 3.21 2cu1A5 PHE 24 HB3 -0.01 0.00 -0.05 -0.04 3.06 2.96 2cu1A5 PHE 24 HD2 -0.02 0.09 -0.09 -0.04 7.28 7.22 2cu1A5 PHE 24 HE2 0.02 0.05 -0.16 -0.04 7.38 7.25 2cu1A5 PHE 24 HZ 0.14 0.06 -0.07 -0.04 7.32 7.41 2cu1A5 PRO 25 HA 0.03 -0.03 0.44 -0.51 4.44 4.38 2cu1A5 PRO 25 HB2 0.02 0.17 0.02 -0.04 2.28 2.44 2cu1A5 PRO 25 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2cu1A5 PRO 25 HG2 0.04 0.06 0.11 -0.04 2.03 2.20 2cu1A5 PRO 25 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2cu1A5 PRO 25 HD2 0.07 0.08 0.21 -0.04 3.68 4.00 2cu1A5 PRO 25 HD3 -0.03 0.19 0.05 -0.04 3.65 3.82 2cu1A5 ARG 26 H 0.03 0.16 0.22 -0.55 8.46 8.32 2cu1A5 ARG 26 HA 0.02 -0.22 -0.00 -0.75 4.34 3.38 2cu1A5 ARG 26 HB2 0.01 0.13 0.10 -0.04 1.90 2.09 2cu1A5 ARG 26 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 2cu1A5 ARG 26 HG2 0.00 -0.15 0.06 -0.04 1.67 1.54 2cu1A5 ARG 26 HG3 0.01 0.11 0.04 -0.04 1.67 1.78 2cu1A5 ARG 26 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 2cu1A5 ARG 26 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 2cu1A5 PRO 27 HA -0.00 -0.02 0.37 -0.51 4.44 4.28 2cu1A5 PRO 27 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.19 2cu1A5 PRO 27 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2cu1A5 PRO 27 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 2cu1A5 PRO 27 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 2cu1A5 PRO 27 HD2 0.01 0.15 0.32 -0.04 3.68 4.12 2cu1A5 PRO 27 HD3 0.00 0.06 0.20 -0.04 3.65 3.88 2cu1A5 VAL 28 H -0.02 0.10 0.09 -0.55 8.24 7.86 2cu1A5 VAL 28 HA 0.01 0.18 0.48 -0.75 4.13 4.04 2cu1A5 VAL 28 HB -0.07 -0.04 0.01 -0.04 2.12 1.98 2cu1A5 VAL 28 HG13 -0.20 -0.03 -0.17 -0.04 0.97 0.52 2cu1A5 VAL 28 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 2cu1A5 LYS 29 H -0.07 0.22 0.09 -0.55 8.42 8.11 2cu1A5 LYS 29 HA -0.05 0.18 0.94 -0.75 4.32 4.63 2cu1A5 LYS 29 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.98 2cu1A5 LYS 29 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.71 2cu1A5 LYS 29 HG2 -0.00 0.13 -0.29 -0.04 1.46 1.26 2cu1A5 LYS 29 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 2cu1A5 LYS 29 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 2cu1A5 LYS 29 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.55 2cu1A5 LYS 29 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2cu1A5 LYS 29 HE3 -0.01 0.05 -0.24 -0.04 2.99 2.76 2cu1A5 LEU 30 H -0.07 0.23 0.08 -0.55 8.37 8.06 2cu1A5 LEU 30 HA -0.12 0.09 0.27 -0.75 4.35 3.83 2cu1A5 LEU 30 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.49 2cu1A5 LEU 30 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.52 2cu1A5 LEU 30 HG -0.04 0.05 -0.41 -0.04 1.64 1.19 2cu1A5 LEU 30 HD13 -0.05 0.04 -0.19 -0.04 0.93 0.69 2cu1A5 LEU 30 HD23 -0.03 -0.06 -0.49 -0.04 0.89 0.26 2cu1A5 GLU 31 H -0.04 0.04 -0.32 -0.55 8.60 7.73 2cu1A5 GLU 31 HA -0.02 0.11 0.35 -0.75 4.29 3.98 2cu1A5 GLU 31 HB2 -0.00 0.08 0.04 -0.04 2.09 2.17 2cu1A5 GLU 31 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.98 2cu1A5 GLU 31 HG2 -0.01 -0.21 -0.02 -0.04 2.34 2.06 2cu1A5 GLU 31 HG3 0.01 0.07 -0.27 -0.04 2.34 2.11 2cu1A5 ASP 32 H -0.05 0.17 -0.23 -0.55 8.40 7.75 2cu1A5 ASP 32 HA 0.08 0.04 0.38 -0.75 4.63 4.38 2cu1A5 ASP 32 HB2 0.02 -0.06 0.18 -0.04 2.71 2.80 2cu1A5 ASP 32 HB3 -0.20 -0.02 0.08 -0.04 2.70 2.52 2cu1A5 LEU 33 H -0.33 0.34 -0.17 -0.55 8.37 7.66 2cu1A5 LEU 33 HA -0.45 -0.00 0.30 -0.75 4.35 3.45 2cu1A5 LEU 33 HB2 -0.18 0.16 0.11 -0.04 1.64 1.68 2cu1A5 LEU 33 HB3 0.01 0.02 -0.08 -0.04 1.64 1.55 2cu1A5 LEU 33 HG -0.98 -0.07 -0.06 -0.04 1.64 0.49 2cu1A5 LEU 33 HD13 -0.22 -0.02 -0.12 -0.04 0.93 0.54 2cu1A5 LEU 33 HD23 -0.21 0.01 -0.06 -0.04 0.89 0.59 2cu1A5 ARG 34 H -0.04 0.39 -0.26 -0.55 8.46 8.00 2cu1A5 ARG 34 HA -0.03 0.07 0.35 -0.75 4.34 3.97 2cu1A5 ARG 34 HB2 -0.01 0.03 0.12 -0.04 1.90 2.01 2cu1A5 ARG 34 HB3 -0.02 0.04 -0.02 -0.04 1.80 1.76 2cu1A5 ARG 34 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 2cu1A5 ARG 34 HG3 -0.03 0.24 0.05 -0.04 1.67 1.90 2cu1A5 ARG 34 HD2 -0.02 -0.00 -0.06 -0.04 3.22 3.10 2cu1A5 ARG 34 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.05 2cu1A5 SER 35 H 0.03 0.67 0.03 -0.55 8.46 8.64 2cu1A5 SER 35 HA 0.04 0.00 0.31 -0.75 4.49 4.08 2cu1A5 SER 35 HB2 0.05 0.09 0.13 -0.04 3.95 4.19 2cu1A5 SER 35 HB3 0.10 -0.01 0.12 -0.04 3.93 4.11 2cu1A5 LYS 36 H 0.19 0.56 -0.13 -0.55 8.42 8.48 2cu1A5 LYS 36 HA 0.13 0.01 0.39 -0.75 4.32 4.10 2cu1A5 LYS 36 HB2 0.49 0.07 0.13 -0.04 1.87 2.52 2cu1A5 LYS 36 HB3 0.24 -0.03 0.00 -0.04 1.79 1.97 2cu1A5 LYS 36 HG2 0.38 0.17 0.08 -0.04 1.46 2.05 2cu1A5 LYS 36 HG3 0.32 -0.06 -0.03 -0.04 1.46 1.65 2cu1A5 LYS 36 HD2 0.11 -0.02 0.01 -0.04 1.69 1.75 2cu1A5 LYS 36 HD3 0.11 -0.01 -0.00 -0.04 1.68 1.73 2cu1A5 LYS 36 HE2 -0.14 0.01 0.01 -0.04 2.99 2.82 2cu1A5 LYS 36 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2cu1A5 ALA 37 H 0.17 0.51 -0.01 -0.55 8.40 8.53 2cu1A5 ALA 37 HA -0.08 -0.06 0.34 -0.75 4.34 3.78 2cu1A5 ALA 37 HB3 -0.78 0.07 0.06 -0.04 1.41 0.72 2cu1A5 LYS 38 H 0.00 0.56 -0.67 -0.55 8.42 7.75 2cu1A5 LYS 38 HA -0.01 0.19 0.64 -0.75 4.32 4.39 2cu1A5 LYS 38 HB2 -0.02 -0.03 -0.05 -0.04 1.87 1.73 2cu1A5 LYS 38 HB3 0.02 0.21 0.10 -0.04 1.79 2.07 2cu1A5 LYS 38 HG2 0.02 0.01 -0.37 -0.04 1.46 1.08 2cu1A5 LYS 38 HG3 0.01 -0.13 -0.53 -0.04 1.46 0.77 2cu1A5 LYS 38 HD2 0.00 -0.08 -0.19 -0.04 1.69 1.39 2cu1A5 LYS 38 HD3 0.01 0.00 -0.13 -0.04 1.68 1.53 2cu1A5 LYS 38 HE2 0.01 0.01 -0.15 -0.04 2.99 2.82 2cu1A5 LYS 38 HE3 0.01 -0.04 -0.09 -0.04 2.99 2.83 2cu1A5 ILE 39 H 0.06 0.59 0.16 -0.55 8.25 8.51 2cu1A5 ILE 39 HA 0.04 0.03 0.48 -0.75 4.18 3.99 2cu1A5 ILE 39 HB 0.07 0.02 0.14 -0.04 1.89 2.07 2cu1A5 ILE 39 HG12 0.04 -0.06 -0.01 -0.04 1.49 1.42 2cu1A5 ILE 39 HG13 0.05 0.23 0.07 -0.04 1.21 1.52 2cu1A5 ILE 39 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.88 2cu1A5 ILE 39 HD13 0.06 -0.06 -0.11 -0.04 0.88 0.72 2cu1A5 ALA 40 H 0.13 0.58 -0.14 -0.55 8.40 8.41 2cu1A5 ALA 40 HA 0.06 0.06 0.45 -0.75 4.34 4.15 2cu1A5 ALA 40 HB3 0.23 0.00 -0.04 -0.04 1.41 1.57 2cu1A5 PHE 41 H 0.36 0.35 -0.10 -0.55 8.34 8.40 2cu1A5 PHE 41 HA -0.04 0.12 0.68 -0.75 4.62 4.63 2cu1A5 PHE 41 HB2 -0.07 0.13 0.23 -0.04 3.15 3.41 2cu1A5 PHE 41 HB3 -0.09 -0.08 0.01 -0.04 3.06 2.86 2cu1A5 PHE 41 HD2 -0.12 -0.02 -0.03 -0.04 7.28 7.06 2cu1A5 PHE 41 HE2 0.00 -0.02 -0.13 -0.04 7.38 7.19 2cu1A5 PHE 41 HZ 0.08 -0.06 -0.34 -0.04 7.32 6.96 2cu1A5 GLY 42 H 0.13 0.28 0.09 -0.55 8.43 8.38 2cu1A5 GLY 42 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 2cu1A5 GLY 42 HA3 0.04 0.13 0.88 -0.51 4.01 4.55 2cu1A5 GLN 43 H 0.07 0.08 0.14 -0.55 8.47 8.21 2cu1A5 GLN 43 HA 0.01 0.24 0.95 -0.75 4.36 4.81 2cu1A5 GLN 43 HB2 0.02 0.02 -0.01 -0.04 2.15 2.14 2cu1A5 GLN 43 HB3 0.00 -0.14 0.01 -0.04 2.02 1.85 2cu1A5 GLN 43 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 2cu1A5 GLN 43 HG3 0.02 0.16 -0.25 -0.04 2.39 2.28 2cu1A5 GLN 43 HE21 0.03 0.05 -0.15 -0.04 6.97 6.85 2cu1A5 GLN 43 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 2cu1A5 SER 44 H -0.00 0.19 0.10 -0.55 8.46 8.20 2cu1A5 SER 44 HA -0.03 0.19 0.51 -0.75 4.49 4.40 2cu1A5 SER 44 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2cu1A5 SER 44 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 2cu1A5 MET 45 H -0.06 0.17 -0.99 -0.55 8.47 7.05 2cu1A5 MET 45 HA -0.03 -0.05 0.27 -0.75 4.52 3.96 2cu1A5 MET 45 HB2 -0.10 -0.01 -0.28 -0.04 2.15 1.71 2cu1A5 MET 45 HB3 -0.02 -0.11 -0.20 -0.04 2.03 1.65 2cu1A5 MET 45 HG2 -0.19 0.14 -0.08 -0.04 2.63 2.45 2cu1A5 MET 45 HG3 -0.33 0.02 -0.18 -0.04 2.56 2.03 2cu1A5 MET 45 HE3 -0.03 -0.03 -0.09 -0.04 2.10 1.92 2cu1A5 ASP 46 H -0.05 0.63 0.27 -0.55 8.40 8.70 2cu1A5 ASP 46 HA 0.02 0.13 0.48 -0.75 4.63 4.51 2cu1A5 ASP 46 HB2 -0.03 0.01 0.11 -0.04 2.71 2.76 2cu1A5 ASP 46 HB3 0.29 -0.07 0.01 -0.04 2.70 2.89 2cu1A5 LEU 47 H 0.11 0.20 0.10 -0.55 8.37 8.24 2cu1A5 LEU 47 HA 0.11 0.20 0.83 -0.75 4.35 4.74 2cu1A5 LEU 47 HB2 0.06 0.06 0.17 -0.04 1.64 1.88 2cu1A5 LEU 47 HB3 0.13 -0.06 -0.01 -0.04 1.64 1.66 2cu1A5 LEU 47 HG 0.11 0.02 -0.17 -0.04 1.64 1.56 2cu1A5 LEU 47 HD13 -0.07 -0.04 -0.27 -0.04 0.93 0.51 2cu1A5 LEU 47 HD23 0.16 0.01 -0.20 -0.04 0.89 0.81 2cu1A5 HIS 48 H 0.22 0.56 0.09 -0.55 8.41 8.74 2cu1A5 HIS 48 HA 0.07 0.10 0.97 -0.75 4.63 5.02 2cu1A5 HIS 48 HB2 -0.01 0.14 0.15 -0.04 3.26 3.50 2cu1A5 HIS 48 HB3 -0.01 -0.01 -0.13 -0.04 3.20 3.00 2cu1A5 HIS 48 HD2 -0.02 0.01 -0.12 -0.04 6.97 6.79 2cu1A5 HIS 48 HE1 -0.01 0.01 -0.11 -0.04 7.75 7.60 2cu1A5 TYR 49 H 0.26 0.39 0.24 -0.55 8.29 8.62 2cu1A5 TYR 49 HA 0.04 0.32 1.05 -0.75 4.56 5.22 2cu1A5 TYR 49 HB2 0.01 0.28 0.00 -0.04 3.06 3.32 2cu1A5 TYR 49 HB3 0.02 -0.13 -0.01 -0.04 2.98 2.82 2cu1A5 TYR 49 HD2 -0.02 0.13 -0.03 -0.04 7.15 7.19 2cu1A5 TYR 49 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 2cu1A5 THR 50 H 0.02 0.36 0.18 -0.55 8.28 8.29 2cu1A5 THR 50 HA -0.29 0.04 0.93 -0.75 4.39 4.31 2cu1A5 THR 50 HB -0.07 0.19 -0.03 -0.04 4.32 4.37 2cu1A5 THR 50 HG23 -0.03 -0.03 -0.19 -0.04 1.22 0.93 2cu1A5 ASN 51 H -0.21 0.05 0.01 -0.55 8.53 7.85 2cu1A5 ASN 51 HA 0.05 0.21 0.65 -0.75 4.76 4.91 2cu1A5 ASN 51 HB2 0.01 0.07 0.02 -0.04 2.88 2.94 2cu1A5 ASN 51 HB3 -0.06 -0.16 0.16 -0.04 2.79 2.68 2cu1A5 ASN 51 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 2cu1A5 ASN 51 HD22 0.05 0.03 -0.04 -0.04 7.74 7.75 2cu1A5 ASN 52 H -0.03 -0.08 0.10 -0.55 8.53 7.97 2cu1A5 ASN 52 HA 0.03 0.30 0.91 -0.75 4.76 5.25 2cu1A5 ASN 52 HB2 -0.01 0.07 0.04 -0.04 2.88 2.94 2cu1A5 ASN 52 HB3 0.01 0.08 0.03 -0.04 2.79 2.87 2cu1A5 ASN 52 HD21 -0.01 0.12 0.04 -0.04 7.03 7.13 2cu1A5 ASN 52 HD22 -0.02 0.06 0.04 -0.04 7.74 7.78 2cu1A5 GLU 53 H -0.02 0.02 0.16 -0.55 8.60 8.21 2cu1A5 GLU 53 HA -0.01 0.29 0.81 -0.75 4.29 4.62 2cu1A5 GLU 53 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.04 2cu1A5 GLU 53 HB3 -0.01 0.04 0.16 -0.04 1.99 2.13 2cu1A5 GLU 53 HG2 -0.01 -0.14 -0.58 -0.04 2.34 1.57 2cu1A5 GLU 53 HG3 -0.01 -0.00 -0.07 -0.04 2.34 2.22 2cu1A5 LEU 54 H -0.05 -0.14 0.07 -0.55 8.37 7.71 2cu1A5 LEU 54 HA -0.04 0.30 0.90 -0.75 4.35 4.76 2cu1A5 LEU 54 HB2 -0.07 -0.10 0.05 -0.04 1.64 1.49 2cu1A5 LEU 54 HB3 -0.06 0.02 0.15 -0.04 1.64 1.71 2cu1A5 LEU 54 HG -0.03 -0.12 -0.15 -0.04 1.64 1.29 2cu1A5 LEU 54 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 2cu1A5 LEU 54 HD23 -0.02 0.05 -0.02 -0.04 0.89 0.86 2cu1A5 VAL 55 H -0.06 0.23 0.14 -0.55 8.24 8.00 2cu1A5 VAL 55 HA -0.14 0.19 0.80 -0.75 4.13 4.22 2cu1A5 VAL 55 HB -0.01 -0.01 0.01 -0.04 2.12 2.06 2cu1A5 VAL 55 HG13 0.05 0.01 -0.29 -0.04 0.97 0.70 2cu1A5 VAL 55 HG23 -0.02 0.00 -0.43 -0.04 0.95 0.47 2cu1A5 ILE 56 H -0.29 0.62 0.12 -0.55 8.25 8.15 2cu1A5 ILE 56 HA -0.11 0.22 0.96 -0.75 4.18 4.49 2cu1A5 ILE 56 HB -0.26 0.02 0.13 -0.04 1.89 1.75 2cu1A5 ILE 56 HG12 -0.11 0.00 -0.09 -0.04 1.49 1.25 2cu1A5 ILE 56 HG13 -0.15 0.08 -0.46 -0.04 1.21 0.64 2cu1A5 ILE 56 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 2cu1A5 ILE 56 HD13 -0.61 0.01 -0.12 -0.04 0.88 0.12 2cu1A5 PRO 57 HA -0.75 0.08 0.49 -0.51 4.44 3.75 2cu1A5 PRO 57 HB2 -0.31 0.02 0.00 -0.04 2.28 1.95 2cu1A5 PRO 57 HB3 -1.05 0.04 0.03 -0.04 2.02 1.00 2cu1A5 PRO 57 HG2 -0.12 -0.03 0.16 -0.04 2.03 2.00 2cu1A5 PRO 57 HG3 -0.12 0.07 0.07 -0.04 2.03 2.01 2cu1A5 PRO 57 HD2 -0.10 0.09 0.23 -0.04 3.68 3.86 2cu1A5 PRO 57 HD3 -0.13 0.18 0.01 -0.04 3.65 3.67 2cu1A5 LEU 58 H -0.04 0.56 0.50 -0.55 8.37 8.85 2cu1A5 LEU 58 HA 0.00 -0.09 0.43 -0.75 4.35 3.94 2cu1A5 LEU 58 HB2 0.03 0.20 0.30 -0.04 1.64 2.12 2cu1A5 LEU 58 HB3 -0.03 -0.09 0.05 -0.04 1.64 1.53 2cu1A5 LEU 58 HG 0.15 0.09 0.05 -0.04 1.64 1.89 2cu1A5 LEU 58 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.76 2cu1A5 LEU 58 HD23 -0.18 -0.02 -0.12 -0.04 0.89 0.53 2cu1A5 THR 59 H -0.03 0.12 0.39 -0.55 8.28 8.21 2cu1A5 THR 59 HA -0.02 0.22 0.88 -0.75 4.39 4.72 2cu1A5 THR 59 HB -0.01 -0.01 0.01 -0.04 4.32 4.26 2cu1A5 THR 59 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 2cu1A5 THR 60 H -0.02 0.05 0.22 -0.55 8.28 7.99 2cu1A5 THR 60 HA -0.02 0.29 0.94 -0.75 4.39 4.85 2cu1A5 THR 60 HB -0.01 -0.06 0.15 -0.04 4.32 4.36 2cu1A5 THR 60 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 2cu1A5 GLN 61 H -0.02 0.26 0.19 -0.55 8.47 8.35 2cu1A5 GLN 61 HA -0.04 0.04 0.45 -0.75 4.36 4.04 2cu1A5 GLN 61 HB2 -0.03 0.03 0.18 -0.04 2.15 2.29 2cu1A5 GLN 61 HB3 -0.02 0.03 0.17 -0.04 2.02 2.16 2cu1A5 GLN 61 HG2 -0.02 0.10 0.00 -0.04 2.40 2.44 2cu1A5 GLN 61 HG3 -0.03 -0.05 -0.19 -0.04 2.39 2.08 2cu1A5 GLN 61 HE21 -0.04 -0.06 0.04 -0.04 6.97 6.87 2cu1A5 GLN 61 HE22 -0.05 0.60 0.21 -0.04 7.69 8.41 2cu1A5 ASP 62 H -0.02 0.12 -0.11 -0.55 8.40 7.85 2cu1A5 ASP 62 HA -0.02 0.09 0.33 -0.75 4.63 4.29 2cu1A5 ASP 62 HB2 -0.01 -0.06 0.05 -0.04 2.71 2.65 2cu1A5 ASP 62 HB3 -0.01 0.09 -0.04 -0.04 2.70 2.71 2cu1A5 ASP 63 H -0.02 0.12 -0.48 -0.55 8.40 7.48 2cu1A5 ASP 63 HA 0.01 0.10 0.43 -0.75 4.63 4.42 2cu1A5 ASP 63 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 2cu1A5 ASP 63 HB3 0.05 0.07 -0.04 -0.04 2.70 2.74 2cu1A5 LEU 64 H -0.06 0.28 -0.01 -0.55 8.37 8.02 2cu1A5 LEU 64 HA -0.21 0.08 0.38 -0.75 4.35 3.85 2cu1A5 LEU 64 HB2 -0.11 0.01 0.07 -0.04 1.64 1.58 2cu1A5 LEU 64 HB3 -0.08 0.05 0.23 -0.04 1.64 1.80 2cu1A5 LEU 64 HG -0.11 0.04 -0.34 -0.04 1.64 1.19 2cu1A5 LEU 64 HD13 -0.18 0.01 -0.07 -0.04 0.93 0.66 2cu1A5 LEU 64 HD23 -0.11 0.01 -0.30 -0.04 0.89 0.44 2cu1A5 ASP 65 H -0.06 0.69 -0.07 -0.55 8.40 8.42 2cu1A5 ASP 65 HA -0.06 0.01 0.42 -0.75 4.63 4.25 2cu1A5 ASP 65 HB2 -0.04 0.00 0.06 -0.04 2.71 2.70 2cu1A5 ASP 65 HB3 -0.03 0.10 0.02 -0.04 2.70 2.76 2cu1A5 LYS 66 H -0.04 0.40 -0.32 -0.55 8.42 7.91 2cu1A5 LYS 66 HA -0.01 0.04 0.51 -0.75 4.32 4.11 2cu1A5 LYS 66 HB2 0.01 0.13 0.20 -0.04 1.87 2.16 2cu1A5 LYS 66 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 2cu1A5 LYS 66 HG2 0.01 -0.02 0.05 -0.04 1.46 1.45 2cu1A5 LYS 66 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 2cu1A5 LYS 66 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 2cu1A5 LYS 66 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2cu1A5 LYS 66 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.85 2cu1A5 LYS 66 HE3 0.01 0.08 -0.13 -0.04 2.99 2.91 2cu1A5 ALA 67 H -0.12 0.33 -0.37 -0.55 8.40 7.69 2cu1A5 ALA 67 HA -0.05 0.09 0.61 -0.75 4.34 4.23 2cu1A5 ALA 67 HB3 -0.80 0.00 0.06 -0.04 1.41 0.63 2cu1A5 VAL 68 H -0.12 0.54 0.01 -0.55 8.24 8.11 2cu1A5 VAL 68 HA -0.09 0.12 0.59 -0.75 4.13 3.99 2cu1A5 VAL 68 HB -0.06 0.03 0.14 -0.04 2.12 2.18 2cu1A5 VAL 68 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.86 2cu1A5 VAL 68 HG23 -0.11 -0.02 -0.02 -0.04 0.95 0.75 2cu1A5 GLU 69 H -0.04 0.52 0.01 -0.55 8.60 8.53 2cu1A5 GLU 69 HA -0.02 0.05 0.41 -0.75 4.29 3.98 2cu1A5 GLU 69 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 2cu1A5 GLU 69 HB3 -0.02 0.17 0.20 -0.04 1.99 2.29 2cu1A5 GLU 69 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2cu1A5 GLU 69 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.26 2cu1A5 LEU 70 H -0.01 0.17 -0.59 -0.55 8.37 7.40 2cu1A5 LEU 70 HA 0.01 0.06 0.45 -0.75 4.35 4.11 2cu1A5 LEU 70 HB2 0.04 -0.07 0.06 -0.04 1.64 1.63 2cu1A5 LEU 70 HB3 0.03 0.26 0.14 -0.04 1.64 2.03 2cu1A5 LEU 70 HG 0.03 0.21 -0.03 -0.04 1.64 1.80 2cu1A5 LEU 70 HD13 0.07 -0.03 -0.25 -0.04 0.93 0.67 2cu1A5 LEU 70 HD23 0.18 0.03 0.05 -0.04 0.89 1.11 2cu1A5 LEU 71 H -0.02 0.17 -0.46 -0.55 8.37 7.51 2cu1A5 LEU 71 HA -0.04 0.05 0.35 -0.75 4.35 3.95 2cu1A5 LEU 71 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 2cu1A5 LEU 71 HB3 -0.04 0.06 0.21 -0.04 1.64 1.83 2cu1A5 LEU 71 HG -0.04 0.09 -0.44 -0.04 1.64 1.21 2cu1A5 LEU 71 HD13 -0.03 0.06 -0.40 -0.04 0.93 0.51 2cu1A5 LEU 71 HD23 -0.04 -0.06 -0.02 -0.04 0.89 0.73 2cu1A5 ASP 72 H -0.03 0.39 -0.11 -0.55 8.40 8.10 2cu1A5 ASP 72 HA -0.03 0.09 0.29 -0.75 4.63 4.23 2cu1A5 ASP 72 HB2 -0.02 0.02 0.10 -0.04 2.71 2.77 2cu1A5 ASP 72 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 2cu1A5 ARG 73 H -0.02 0.27 -0.27 -0.55 8.46 7.89 2cu1A5 ARG 73 HA -0.01 0.00 0.35 -0.75 4.34 3.92 2cu1A5 ARG 73 HB2 0.00 -0.09 0.05 -0.04 1.90 1.83 2cu1A5 ARG 73 HB3 -0.00 0.02 0.11 -0.04 1.80 1.89 2cu1A5 ARG 73 HG2 -0.00 0.06 0.15 -0.04 1.67 1.83 2cu1A5 ARG 73 HG3 0.01 -0.00 -0.22 -0.04 1.67 1.42 2cu1A5 ARG 73 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 2cu1A5 ARG 73 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.11 2cu1A5 SER 74 H -0.06 0.34 -0.53 -0.55 8.46 7.67 2cu1A5 SER 74 HA -0.12 -0.15 0.48 -0.75 4.49 3.94 2cu1A5 SER 74 HB2 -0.15 0.16 0.27 -0.04 3.95 4.19 2cu1A5 SER 74 HB3 -0.61 -0.25 0.04 -0.04 3.93 3.07 2cu1A5 ILE 75 H -0.06 0.09 0.31 -0.55 8.25 8.05 2cu1A5 ILE 75 HA -0.06 0.20 0.45 -0.75 4.18 4.02 2cu1A5 ILE 75 HB 0.06 -0.16 0.19 -0.04 1.89 1.94 2cu1A5 ILE 75 HG12 0.01 0.19 0.19 -0.04 1.49 1.84 2cu1A5 ILE 75 HG13 0.02 -0.09 0.09 -0.04 1.21 1.19 2cu1A5 ILE 75 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 2cu1A5 ILE 75 HD13 -0.01 0.02 0.02 -0.04 0.88 0.86 2cu1A5 HIS 76 H 0.08 -0.02 0.04 -0.55 8.41 7.95 2cu1A5 HIS 76 HA 0.01 0.01 0.35 -0.75 4.63 4.24 2cu1A5 HIS 76 HB2 0.01 0.02 -0.03 -0.04 3.26 3.22 2cu1A5 HIS 76 HB3 0.01 -0.03 0.11 -0.04 3.20 3.24 2cu1A5 HIS 76 HD2 0.01 0.06 -0.05 -0.04 6.97 6.94 2cu1A5 HIS 76 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 2cu1A5 MET 77 H -0.72 -0.07 -0.39 -0.55 8.47 6.74 2cu1A5 MET 77 HA -0.00 -0.04 0.43 -0.75 4.52 4.15 2cu1A5 MET 77 HB2 -0.20 -0.11 0.06 -0.04 2.15 1.86 2cu1A5 MET 77 HB3 -0.14 0.22 -0.07 -0.04 2.03 2.00 2cu1A5 MET 77 HG2 -0.01 0.07 0.07 -0.04 2.63 2.72 2cu1A5 MET 77 HG3 0.02 -0.07 0.17 -0.04 2.56 2.64 2cu1A5 MET 77 HE3 0.05 0.03 -0.03 -0.04 2.10 2.10 2cu1A5 LYS 78 H -0.01 -0.03 0.22 -0.55 8.42 8.04 2cu1A5 LYS 78 HA -0.02 0.31 0.96 -0.75 4.32 4.81 2cu1A5 LYS 78 HB2 -0.00 0.08 0.05 -0.04 1.87 1.96 2cu1A5 LYS 78 HB3 0.00 -0.12 0.19 -0.04 1.79 1.82 2cu1A5 LYS 78 HG2 -0.00 -0.08 -0.16 -0.04 1.46 1.18 2cu1A5 LYS 78 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 2cu1A5 LYS 78 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 2cu1A5 LYS 78 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 2cu1A5 LYS 78 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2cu1A5 LYS 78 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 2cu1A5 SER 79 H -0.00 0.04 0.22 -0.55 8.46 8.18 2cu1A5 SER 79 HA -0.02 0.26 0.81 -0.75 4.49 4.79 2cu1A5 SER 79 HB2 -0.02 0.08 0.07 -0.04 3.95 4.04 2cu1A5 SER 79 HB3 -0.01 0.05 -0.11 -0.04 3.93 3.81 2cu1A5 LEU 80 H -0.03 0.39 0.19 -0.55 8.37 8.37 2cu1A5 LEU 80 HA 0.03 0.16 0.70 -0.75 4.35 4.49 2cu1A5 LEU 80 HB2 -0.06 0.02 0.06 -0.04 1.64 1.62 2cu1A5 LEU 80 HB3 -0.07 -0.03 0.20 -0.04 1.64 1.70 2cu1A5 LEU 80 HG -0.03 0.06 -0.26 -0.04 1.64 1.37 2cu1A5 LEU 80 HD13 -0.23 0.01 -0.11 -0.04 0.93 0.56 2cu1A5 LEU 80 HD23 -0.20 -0.03 -0.11 -0.04 0.89 0.51 2cu1A5 LYS 81 H 0.07 0.31 0.22 -0.55 8.42 8.46 2cu1A5 LYS 81 HA 0.03 0.06 0.48 -0.75 4.32 4.15 2cu1A5 LYS 81 HB2 0.05 0.02 0.16 -0.04 1.87 2.06 2cu1A5 LYS 81 HB3 0.07 -0.00 0.22 -0.04 1.79 2.03 2cu1A5 LYS 81 HG2 0.06 -0.03 -0.17 -0.04 1.46 1.27 2cu1A5 LYS 81 HG3 0.05 0.03 0.01 -0.04 1.46 1.51 2cu1A5 LYS 81 HD2 0.03 -0.01 0.01 -0.04 1.69 1.69 2cu1A5 LYS 81 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 2cu1A5 LYS 81 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2cu1A5 LYS 81 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.89 2cu1A5 ILE 82 H 0.06 0.58 0.37 -0.55 8.25 8.72 2cu1A5 ILE 82 HA 0.18 0.13 0.82 -0.75 4.18 4.55 2cu1A5 ILE 82 HB 0.22 0.04 -0.03 -0.04 1.89 2.08 2cu1A5 ILE 82 HG12 0.00 0.26 -0.43 -0.04 1.49 1.28 2cu1A5 ILE 82 HG13 -0.06 -0.06 -0.17 -0.04 1.21 0.88 2cu1A5 ILE 82 HG23 0.37 -0.06 -0.23 -0.04 0.93 0.97 2cu1A5 ILE 82 HD13 0.10 -0.04 -0.24 -0.04 0.88 0.67 2cu1A5 LEU 83 H 0.15 0.44 0.13 -0.55 8.37 8.54 2cu1A5 LEU 83 HA 0.05 0.18 1.09 -0.75 4.35 4.91 2cu1A5 LEU 83 HB2 0.05 0.06 0.22 -0.04 1.64 1.93 2cu1A5 LEU 83 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.51 2cu1A5 LEU 83 HG 0.01 -0.04 -0.08 -0.04 1.64 1.48 2cu1A5 LEU 83 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 2cu1A5 LEU 83 HD23 0.07 0.12 -0.38 -0.04 0.89 0.66 2cu1A5 LEU 84 H -0.04 0.47 0.30 -0.55 8.37 8.56 2cu1A5 LEU 84 HA -0.15 0.40 0.61 -0.75 4.35 4.45 2cu1A5 LEU 84 HB2 -0.18 0.05 0.09 -0.04 1.64 1.55 2cu1A5 LEU 84 HB3 -0.24 -0.04 -0.08 -0.04 1.64 1.24 2cu1A5 LEU 84 HG -0.27 -0.15 -0.02 -0.04 1.64 1.16 2cu1A5 LEU 84 HD13 -1.13 0.01 -0.07 -0.04 0.93 -0.31 2cu1A5 LEU 84 HD23 -0.55 0.05 -0.14 -0.04 0.89 0.21 2cu1A5 VAL 85 H -0.18 0.46 0.23 -0.55 8.24 8.21 2cu1A5 VAL 85 HA -0.38 0.12 0.96 -0.75 4.13 4.09 2cu1A5 VAL 85 HB -0.31 -0.06 0.08 -0.04 2.12 1.79 2cu1A5 VAL 85 HG13 -0.17 0.02 -0.04 -0.04 0.97 0.74 2cu1A5 VAL 85 HG23 -0.39 -0.00 -0.24 -0.04 0.95 0.28 2cu1A5 ILE 86 H -0.01 0.15 0.12 -0.55 8.25 7.96 2cu1A5 ILE 86 HA 0.07 -0.04 0.35 -0.75 4.18 3.80 2cu1A5 ILE 86 HB 0.04 0.03 0.05 -0.04 1.89 1.97 2cu1A5 ILE 86 HG12 0.33 -0.00 0.09 -0.04 1.49 1.87 2cu1A5 ILE 86 HG13 0.11 0.04 0.02 -0.04 1.21 1.34 2cu1A5 ILE 86 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 2cu1A5 ILE 86 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 2cu1A5 ASN 87 H 0.01 -0.04 0.13 -0.55 8.53 8.08 2cu1A5 ASN 87 HA -0.01 0.22 0.93 -0.75 4.76 5.15 2cu1A5 ASN 87 HB2 0.00 0.02 0.00 -0.04 2.88 2.86 2cu1A5 ASN 87 HB3 -0.01 0.03 -0.07 -0.04 2.79 2.70 2cu1A5 ASN 87 HD21 0.00 -0.01 -0.28 -0.04 7.03 6.71 2cu1A5 ASN 87 HD22 0.00 0.02 -0.49 -0.04 7.74 7.23 2cu1A5 GLY 88 H 0.00 -0.05 0.11 -0.55 8.43 7.95 2cu1A5 GLY 88 HA2 0.01 0.00 0.31 -0.51 4.01 3.81 2cu1A5 GLY 88 HA3 0.00 0.18 0.91 -0.51 4.01 4.59 2cu1A5 SER 89 H 0.00 0.15 0.15 -0.55 8.46 8.21 2cu1A5 SER 89 HA 0.00 0.20 0.78 -0.75 4.49 4.72 2cu1A5 SER 89 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2cu1A5 SER 89 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2cu1A5 THR 90 H 0.00 0.19 0.08 -0.55 8.28 8.00 2cu1A5 THR 90 HA 0.00 0.00 0.44 -0.75 4.39 4.08 2cu1A5 THR 90 HB 0.00 0.21 -0.15 -0.04 4.32 4.34 2cu1A5 THR 90 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.06 2cu1A5 GLN 91 H 0.00 0.11 0.11 -0.55 8.47 8.15 2cu1A5 GLN 91 HA 0.00 0.06 0.49 -0.75 4.36 4.17 2cu1A5 GLN 91 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 2cu1A5 GLN 91 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2cu1A5 GLN 91 HG2 0.00 -0.01 -0.27 -0.04 2.40 2.08 2cu1A5 GLN 91 HG3 0.00 0.02 -0.00 -0.04 2.39 2.37 2cu1A5 GLN 91 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 2cu1A5 GLN 91 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2cu1A5 ALA 92 H 0.00 0.15 0.11 -0.55 8.40 8.12 2cu1A5 ALA 92 HA 0.00 0.19 0.92 -0.75 4.34 4.70 2cu1A5 ALA 92 HB3 0.00 0.02 0.04 -0.04 1.41 1.44 2cu1A5 THR 93 H 0.00 0.21 0.03 -0.55 8.28 7.97 2cu1A5 THR 93 HA 0.00 0.18 0.90 -0.75 4.39 4.72 2cu1A5 THR 93 HB 0.00 -0.02 -0.06 -0.04 4.32 4.20 2cu1A5 THR 93 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 2cu1A5 ASN 94 H 0.00 0.13 0.15 -0.55 8.53 8.26 2cu1A5 ASN 94 HA 0.00 0.15 0.61 -0.75 4.76 4.76 2cu1A5 ASN 94 HB2 0.00 0.01 0.11 -0.04 2.88 2.95 2cu1A5 ASN 94 HB3 0.00 0.01 0.11 -0.04 2.79 2.87 2cu1A5 ASN 94 HD21 0.00 0.00 -0.02 -0.04 7.03 6.97 2cu1A5 ASN 94 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2cu1A5 LEU 95 H 0.00 0.12 0.07 -0.55 8.37 8.02 2cu1A5 LEU 95 HA 0.00 0.08 0.43 -0.75 4.35 4.11 2cu1A5 LEU 95 HB2 0.00 0.04 0.03 -0.04 1.64 1.67 2cu1A5 LEU 95 HB3 0.00 0.17 -0.17 -0.04 1.64 1.60 2cu1A5 LEU 95 HG 0.00 -0.02 -0.16 -0.04 1.64 1.43 2cu1A5 LEU 95 HD13 0.00 0.02 -0.10 -0.04 0.93 0.80 2cu1A5 LEU 95 HD23 0.00 -0.03 -0.19 -0.04 0.89 0.63 2cu1A5 GLU 96 H 0.00 0.14 0.09 -0.55 8.60 8.28 2cu1A5 GLU 96 HA 0.00 0.16 0.73 -0.75 4.29 4.43 2cu1A5 GLU 96 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 2cu1A5 GLU 96 HB3 0.00 0.11 -0.03 -0.04 1.99 2.03 2cu1A5 GLU 96 HG2 0.00 0.04 -0.01 -0.04 2.34 2.32 2cu1A5 GLU 96 HG3 0.00 -0.09 -0.14 -0.04 2.34 2.07 2cu1A5 PRO 97 HA 0.00 0.05 0.44 -0.51 4.44 4.42 2cu1A5 PRO 97 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2cu1A5 PRO 97 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2cu1A5 PRO 97 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 2cu1A5 PRO 97 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2cu1A5 PRO 97 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 2cu1A5 PRO 97 HD3 0.00 0.20 0.26 -0.04 3.65 4.07 2cu1A5 SER 98 H 0.00 0.26 0.21 -0.55 8.46 8.38 2cu1A5 SER 98 HA 0.00 0.11 0.63 -0.75 4.49 4.48 2cu1A5 SER 98 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 2cu1A5 SER 98 HB3 0.00 0.07 -0.29 -0.04 3.93 3.67 2cu1A5 GLY 99 H 0.00 0.10 0.11 -0.55 8.43 8.09 2cu1A5 GLY 99 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 2cu1A5 GLY 99 HA3 0.00 0.07 0.37 -0.51 4.01 3.94 2cu1A5 PRO 100 HA 0.00 0.05 0.42 -0.51 4.44 4.40 2cu1A5 PRO 100 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 2cu1A5 PRO 100 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 2cu1A5 PRO 100 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2cu1A5 PRO 100 HG3 0.00 0.04 0.01 -0.04 2.03 2.03 2cu1A5 PRO 100 HD2 0.00 0.07 0.12 -0.04 3.68 3.83 2cu1A5 PRO 100 HD3 0.00 0.05 -0.10 -0.04 3.65 3.56 2cu1A5 SER 101 H 0.00 0.16 0.22 -0.55 8.46 8.30 2cu1A5 SER 101 HA 0.00 0.01 0.32 -0.75 4.49 4.06 2cu1A5 SER 101 HB2 0.00 -0.05 -0.05 -0.04 3.95 3.81 2cu1A5 SER 101 HB3 0.00 0.15 0.01 -0.04 3.93 4.05 2cu1A5 SER 102 H 0.00 0.33 -0.34 -0.55 8.46 7.90 2cu1A5 SER 102 HA 0.00 0.09 0.70 -0.75 4.49 4.53 2cu1A5 SER 102 HB2 0.00 -0.05 -0.05 -0.04 3.95 3.81 2cu1A5 SER 102 HB3 0.00 0.17 -0.34 -0.04 3.93 3.73 2cu1A5 GLY 103 H 0.00 0.21 -0.01 -0.55 8.43 8.09 2cu1A5 GLY 103 HA2 0.00 0.12 0.24 -0.51 4.01 3.86 2cu1A5 GLY 103 HA3 0.00 0.11 0.19 -0.51 4.01 3.79