============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 23 0.900 1.635 13.479 -18.898 -99.200 -91.000 TYR 24 0.840 2.655 5.507 -18.908 -99.200 -91.000 PHE 28 1.000 -1.340 15.052 -15.824 -99.200 -91.000 TRP 29 1.040 -2.440 7.795 -11.351 -99.200 -91.000 TRP6 29 1.020 -1.866 7.701 -13.637 -99.200 -91.000 HIS 30 0.900 -1.868 14.180 -5.517 -99.200 -91.000 PHE 34 1.000 3.234 5.700 -11.158 -99.200 -91.000 HIS 41 0.900 7.159 -0.530 -4.496 -99.200 -91.000 PHE 48 1.000 5.259 3.755 -15.654 -99.200 -91.000 PHE 73 1.000 -3.329 -30.427 -4.276 -99.200 -91.000 TYR 85 0.840 -13.045 -28.828 -20.053 -99.200 -91.000 TRP 90 1.040 -7.191 -31.767 -15.302 -99.200 -91.000 TRP6 90 1.020 -7.831 -33.229 -13.564 -99.200 -91.000 HIS 91 0.900 1.560 -31.827 -14.352 -99.200 -91.000 PHE 95 1.000 -7.707 -33.376 -20.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cupA6 GLY 1 HA2 -0.01 -0.09 0.19 -0.51 4.01 3.58 2cupA6 GLY 1 HA3 -0.02 -0.07 0.16 -0.51 4.01 3.58 2cupA6 SER 2 H -0.01 0.05 0.09 -0.55 8.46 8.04 2cupA6 SER 2 HA -0.01 0.05 0.35 -0.75 4.49 4.12 2cupA6 SER 2 HB2 -0.01 0.02 0.03 -0.04 3.95 3.94 2cupA6 SER 2 HB3 -0.01 -0.00 0.14 -0.04 3.93 4.01 2cupA6 SER 3 H -0.02 -0.04 -0.29 -0.55 8.46 7.56 2cupA6 SER 3 HA -0.03 0.24 0.89 -0.75 4.49 4.84 2cupA6 SER 3 HB2 -0.03 -0.05 -0.00 -0.04 3.95 3.83 2cupA6 SER 3 HB3 -0.04 -0.10 0.07 -0.04 3.93 3.82 2cupA6 GLY 4 H -0.05 0.12 0.02 -0.55 8.43 7.98 2cupA6 GLY 4 HA2 -0.07 0.14 0.61 -0.51 4.01 4.18 2cupA6 GLY 4 HA3 -0.06 0.12 0.36 -0.51 4.01 3.93 2cupA6 SER 5 H -0.09 0.12 -0.04 -0.55 8.46 7.90 2cupA6 SER 5 HA -0.11 0.24 0.80 -0.75 4.49 4.67 2cupA6 SER 5 HB2 -0.07 -0.06 0.07 -0.04 3.95 3.85 2cupA6 SER 5 HB3 -0.10 -0.00 0.15 -0.04 3.93 3.93 2cupA6 SER 6 H -0.18 0.33 -0.48 -0.55 8.46 7.59 2cupA6 SER 6 HA -0.56 0.16 0.47 -0.75 4.49 3.80 2cupA6 SER 6 HB2 -0.26 0.03 -0.17 -0.04 3.95 3.52 2cupA6 SER 6 HB3 -0.55 -0.09 0.01 -0.04 3.93 3.26 2cupA6 GLY 7 H -0.57 0.21 0.07 -0.55 8.43 7.60 2cupA6 GLY 7 HA2 -0.17 -0.05 0.39 -0.51 4.01 3.67 2cupA6 GLY 7 HA3 -0.17 0.18 0.29 -0.51 4.01 3.80 2cupA6 CYS 8 H -0.13 0.72 0.16 -0.55 8.50 8.70 2cupA6 CYS 8 HA -0.27 0.42 0.88 -0.75 4.58 4.86 2cupA6 CYS 8 HB2 -0.40 0.08 0.03 -0.04 2.97 2.65 2cupA6 CYS 8 HB3 -0.04 -0.18 0.14 -0.04 2.97 2.84 2cupA6 VAL 9 H -0.45 0.39 0.34 -0.55 8.24 7.97 2cupA6 VAL 9 HA -0.09 0.24 0.73 -0.75 4.13 4.25 2cupA6 VAL 9 HB -0.06 0.07 0.16 -0.04 2.12 2.24 2cupA6 VAL 9 HG13 -0.30 0.03 0.04 -0.04 0.97 0.70 2cupA6 VAL 9 HG23 -0.36 0.01 -0.06 -0.04 0.95 0.50 2cupA6 GLU 10 H -0.03 -0.08 -0.01 -0.55 8.60 7.94 2cupA6 GLU 10 HA 0.16 0.29 0.78 -0.75 4.29 4.76 2cupA6 GLU 10 HB2 0.45 -0.06 0.12 -0.04 2.09 2.56 2cupA6 GLU 10 HB3 0.22 -0.10 0.13 -0.04 1.99 2.19 2cupA6 GLU 10 HG2 0.15 0.06 0.03 -0.04 2.34 2.55 2cupA6 GLU 10 HG3 0.27 0.05 0.04 -0.04 2.34 2.65 2cupA6 CYS 11 H 0.10 -0.06 0.06 -0.55 8.50 8.06 2cupA6 CYS 11 HA 0.07 0.29 0.72 -0.75 4.58 4.91 2cupA6 CYS 11 HB2 0.08 0.09 0.12 -0.04 2.97 3.21 2cupA6 CYS 11 HB3 0.11 0.03 0.04 -0.04 2.97 3.11 2cupA6 ARG 12 H 0.02 -0.07 -0.52 -0.55 8.46 7.34 2cupA6 ARG 12 HA -0.02 0.32 0.32 -0.75 4.34 4.20 2cupA6 ARG 12 HB2 0.02 0.09 -0.43 -0.04 1.90 1.54 2cupA6 ARG 12 HB3 0.00 -0.02 0.19 -0.04 1.80 1.93 2cupA6 ARG 12 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 2cupA6 ARG 12 HG3 -0.01 0.03 0.00 -0.04 1.67 1.66 2cupA6 ARG 12 HD2 0.03 -0.05 -0.46 -0.04 3.22 2.70 2cupA6 ARG 12 HD3 0.02 -0.00 -0.19 -0.04 3.22 3.00 2cupA6 LYS 13 H 0.04 -0.20 -0.51 -0.55 8.42 7.19 2cupA6 LYS 13 HA 0.02 0.28 0.89 -0.75 4.32 4.75 2cupA6 LYS 13 HB2 0.14 -0.20 -0.04 -0.04 1.87 1.74 2cupA6 LYS 13 HB3 0.08 0.10 0.02 -0.04 1.79 1.95 2cupA6 LYS 13 HG2 0.02 0.08 -0.03 -0.04 1.46 1.50 2cupA6 LYS 13 HG3 0.04 0.16 -0.07 -0.04 1.46 1.55 2cupA6 LYS 13 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 2cupA6 LYS 13 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2cupA6 LYS 13 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 2cupA6 LYS 13 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 2cupA6 PRO 14 HA -0.06 0.06 0.43 -0.51 4.44 4.36 2cupA6 PRO 14 HB2 -0.02 0.06 -0.08 -0.04 2.28 2.20 2cupA6 PRO 14 HB3 -0.04 0.10 0.10 -0.04 2.02 2.14 2cupA6 PRO 14 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2cupA6 PRO 14 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2cupA6 PRO 14 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 2cupA6 PRO 14 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2cupA6 ILE 15 H -0.10 0.16 -0.05 -0.55 8.25 7.71 2cupA6 ILE 15 HA 0.17 0.16 0.80 -0.75 4.18 4.55 2cupA6 ILE 15 HB -0.17 -0.02 -0.15 -0.04 1.89 1.50 2cupA6 ILE 15 HG12 -0.85 -0.02 -0.24 -0.04 1.49 0.33 2cupA6 ILE 15 HG13 -0.26 -0.01 -0.30 -0.04 1.21 0.60 2cupA6 ILE 15 HG23 -0.01 -0.03 -0.18 -0.04 0.93 0.67 2cupA6 ILE 15 HD13 -0.28 0.01 -0.52 -0.04 0.88 0.06 2cupA6 GLY 16 H 0.08 0.11 0.07 -0.55 8.43 8.15 2cupA6 GLY 16 HA2 -0.01 0.21 0.74 -0.51 4.01 4.43 2cupA6 GLY 16 HA3 0.02 -0.00 0.28 -0.51 4.01 3.80 2cupA6 ALA 17 H -0.02 0.18 0.12 -0.55 8.40 8.13 2cupA6 ALA 17 HA -0.01 0.11 0.31 -0.75 4.34 3.99 2cupA6 ALA 17 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 2cupA6 ASP 18 H 0.01 0.01 -0.14 -0.55 8.40 7.73 2cupA6 ASP 18 HA 0.02 0.10 0.36 -0.75 4.63 4.35 2cupA6 ASP 18 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 2cupA6 ASP 18 HB3 0.01 -0.07 0.04 -0.04 2.70 2.64 2cupA6 SER 19 H 0.03 -0.08 -0.53 -0.55 8.46 7.33 2cupA6 SER 19 HA 0.04 -0.01 0.40 -0.75 4.49 4.16 2cupA6 SER 19 HB2 0.07 0.10 0.13 -0.04 3.95 4.21 2cupA6 SER 19 HB3 0.12 -0.03 -0.07 -0.04 3.93 3.90 2cupA6 LYS 20 H 0.06 0.06 0.18 -0.55 8.42 8.16 2cupA6 LYS 20 HA 0.05 0.13 0.46 -0.75 4.32 4.21 2cupA6 LYS 20 HB2 0.07 -0.12 0.24 -0.04 1.87 2.02 2cupA6 LYS 20 HB3 0.06 0.06 0.06 -0.04 1.79 1.93 2cupA6 LYS 20 HG2 0.04 0.11 0.09 -0.04 1.46 1.65 2cupA6 LYS 20 HG3 0.04 -0.05 0.15 -0.04 1.46 1.56 2cupA6 LYS 20 HD2 0.04 -0.04 0.05 -0.04 1.69 1.71 2cupA6 LYS 20 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 2cupA6 LYS 20 HE2 0.03 0.00 0.02 -0.04 2.99 3.01 2cupA6 LYS 20 HE3 0.03 0.03 0.04 -0.04 2.99 3.05 2cupA6 GLU 21 H 0.06 0.27 0.30 -0.55 8.60 8.68 2cupA6 GLU 21 HA 0.08 0.15 0.87 -0.75 4.29 4.64 2cupA6 GLU 21 HB2 0.09 -0.11 -0.10 -0.04 2.09 1.93 2cupA6 GLU 21 HB3 0.04 0.02 -0.16 -0.04 1.99 1.84 2cupA6 GLU 21 HG2 0.07 0.05 0.11 -0.04 2.34 2.54 2cupA6 GLU 21 HG3 0.16 -0.07 -0.19 -0.04 2.34 2.20 2cupA6 VAL 22 H 0.08 0.33 0.17 -0.55 8.24 8.27 2cupA6 VAL 22 HA -0.06 0.23 0.95 -0.75 4.13 4.49 2cupA6 VAL 22 HB -0.35 -0.13 0.16 -0.04 2.12 1.77 2cupA6 VAL 22 HG13 -0.92 0.02 -0.16 -0.04 0.97 -0.13 2cupA6 VAL 22 HG23 -0.19 0.06 -0.21 -0.04 0.95 0.56 2cupA6 HIS 23 H 0.07 0.24 0.06 -0.55 8.41 8.24 2cupA6 HIS 23 HA -0.50 0.38 0.82 -0.75 4.63 4.58 2cupA6 HIS 23 HB2 -0.04 0.02 0.05 -0.04 3.26 3.24 2cupA6 HIS 23 HB3 -0.03 -0.00 0.16 -0.04 3.20 3.29 2cupA6 HIS 23 HD2 0.03 0.02 -0.00 -0.04 6.97 6.97 2cupA6 HIS 23 HE1 -0.17 -0.15 0.00 -0.04 7.75 7.38 2cupA6 TYR 24 H 0.04 0.33 -0.01 -0.55 8.29 8.10 2cupA6 TYR 24 HA -0.21 0.09 0.66 -0.75 4.56 4.35 2cupA6 TYR 24 HB2 -0.18 0.08 -0.36 -0.04 3.06 2.56 2cupA6 TYR 24 HB3 0.12 -0.01 -0.08 -0.04 2.98 2.97 2cupA6 TYR 24 HD2 0.04 0.04 -0.06 -0.04 7.15 7.13 2cupA6 TYR 24 HE2 0.18 -0.01 -0.05 -0.04 6.85 6.93 2cupA6 LYS 25 H -0.42 0.18 0.10 -0.55 8.42 7.72 2cupA6 LYS 25 HA -0.21 0.05 0.32 -0.75 4.32 3.73 2cupA6 LYS 25 HB2 0.04 0.24 0.14 -0.04 1.87 2.25 2cupA6 LYS 25 HB3 -0.07 0.03 0.15 -0.04 1.79 1.86 2cupA6 LYS 25 HG2 -1.26 -0.11 -0.26 -0.04 1.46 -0.21 2cupA6 LYS 25 HG3 -0.17 0.02 -0.15 -0.04 1.46 1.12 2cupA6 LYS 25 HD2 -0.25 0.01 0.03 -0.04 1.69 1.43 2cupA6 LYS 25 HD3 -0.35 0.01 -0.02 -0.04 1.68 1.28 2cupA6 LYS 25 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2cupA6 LYS 25 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2cupA6 ASN 26 H 0.02 0.04 -0.06 -0.55 8.53 7.98 2cupA6 ASN 26 HA 0.01 0.02 0.25 -0.75 4.76 4.28 2cupA6 ASN 26 HB2 0.00 -0.09 -0.21 -0.04 2.88 2.54 2cupA6 ASN 26 HB3 -0.02 0.16 0.13 -0.04 2.79 3.03 2cupA6 ASN 26 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2cupA6 ASN 26 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 2cupA6 ARG 27 H -0.22 -0.11 -0.64 -0.55 8.46 6.94 2cupA6 ARG 27 HA -0.32 0.25 0.84 -0.75 4.34 4.35 2cupA6 ARG 27 HB2 -0.29 0.25 0.02 -0.04 1.90 1.84 2cupA6 ARG 27 HB3 -1.50 -0.19 0.12 -0.04 1.80 0.19 2cupA6 ARG 27 HG2 -0.14 0.08 -0.13 -0.04 1.67 1.43 2cupA6 ARG 27 HG3 0.02 0.28 -0.15 -0.04 1.67 1.78 2cupA6 ARG 27 HD2 0.54 -0.02 -0.02 -0.04 3.22 3.67 2cupA6 ARG 27 HD3 -0.07 -0.10 0.00 -0.04 3.22 3.01 2cupA6 PHE 28 H -1.01 0.17 0.16 -0.55 8.34 7.10 2cupA6 PHE 28 HA -0.19 0.34 0.58 -0.75 4.62 4.60 2cupA6 PHE 28 HB2 -0.33 0.26 0.03 -0.04 3.15 3.07 2cupA6 PHE 28 HB3 -0.21 -0.08 -0.10 -0.04 3.06 2.64 2cupA6 PHE 28 HD2 -0.21 -0.02 -0.23 -0.04 7.28 6.77 2cupA6 PHE 28 HE2 -0.31 0.04 -0.16 -0.04 7.38 6.90 2cupA6 PHE 28 HZ -0.48 -0.01 -0.09 -0.04 7.32 6.70 2cupA6 TRP 29 H 0.21 0.43 0.25 -0.55 7.97 8.31 2cupA6 TRP 29 HA -0.00 0.03 1.04 -0.75 4.62 4.94 2cupA6 TRP 29 HB2 0.04 0.07 0.09 -0.04 3.23 3.39 2cupA6 TRP 29 HB3 0.16 -0.02 -0.05 -0.04 3.23 3.28 2cupA6 TRP 29 HD1 0.09 -0.03 -0.05 -0.04 7.22 7.19 2cupA6 TRP 29 HE1 0.07 0.09 -0.09 -0.04 10.20 10.23 2cupA6 TRP 29 HE3 -0.22 0.21 -0.01 -0.04 7.59 7.53 2cupA6 TRP 29 HZ2 0.06 0.06 -0.05 -0.04 7.44 7.47 2cupA6 TRP 29 HZ3 -0.06 0.00 -0.06 -0.04 7.13 6.97 2cupA6 TRP 29 HH2 0.04 0.16 -0.03 -0.04 7.19 7.32 2cupA6 HIS 30 H 0.19 0.08 0.20 -0.55 8.41 8.33 2cupA6 HIS 30 HA 0.11 0.22 0.46 -0.75 4.63 4.66 2cupA6 HIS 30 HB2 0.11 -0.02 0.19 -0.04 3.26 3.50 2cupA6 HIS 30 HB3 0.08 -0.01 0.11 -0.04 3.20 3.33 2cupA6 HIS 30 HD2 0.04 0.03 -0.02 -0.04 6.97 6.97 2cupA6 HIS 30 HE1 0.00 0.08 -0.19 -0.04 7.75 7.61 2cupA6 ASP 31 H 0.21 0.26 0.23 -0.55 8.40 8.56 2cupA6 ASP 31 HA 0.15 0.11 0.38 -0.75 4.63 4.52 2cupA6 ASP 31 HB2 0.08 0.00 0.16 -0.04 2.71 2.91 2cupA6 ASP 31 HB3 0.10 0.22 0.25 -0.04 2.70 3.23 2cupA6 THR 32 H 0.17 -0.19 -0.77 -0.55 8.28 6.95 2cupA6 THR 32 HA 0.05 0.27 0.82 -0.75 4.39 4.78 2cupA6 THR 32 HB 0.03 0.01 -0.06 -0.04 4.32 4.25 2cupA6 THR 32 HG23 0.05 -0.03 -0.11 -0.04 1.22 1.08 2cupA6 CYS 33 H 0.23 -0.05 -0.16 -0.55 8.50 7.98 2cupA6 CYS 33 HA 0.14 0.21 0.59 -0.75 4.58 4.78 2cupA6 CYS 33 HB2 0.35 -0.24 0.25 -0.04 2.97 3.29 2cupA6 CYS 33 HB3 0.37 0.03 0.06 -0.04 2.97 3.39 2cupA6 PHE 34 H 0.33 0.58 -0.07 -0.55 8.34 8.62 2cupA6 PHE 34 HA -0.23 0.02 0.39 -0.75 4.62 4.05 2cupA6 PHE 34 HB2 0.13 -0.04 -0.03 -0.04 3.15 3.17 2cupA6 PHE 34 HB3 0.00 0.02 0.01 -0.04 3.06 3.06 2cupA6 PHE 34 HD2 -0.46 -0.03 -0.15 -0.04 7.28 6.60 2cupA6 PHE 34 HE2 -0.57 0.14 -0.25 -0.04 7.38 6.67 2cupA6 PHE 34 HZ -1.55 -0.01 -0.15 -0.04 7.32 5.57 2cupA6 ARG 35 H -0.38 0.31 0.26 -0.55 8.46 8.10 2cupA6 ARG 35 HA -0.39 -0.06 0.52 -0.75 4.34 3.66 2cupA6 ARG 35 HB2 -0.12 -0.20 -0.69 -0.04 1.90 0.84 2cupA6 ARG 35 HB3 -0.11 0.11 -0.68 -0.04 1.80 1.07 2cupA6 ARG 35 HG2 -0.06 0.16 -0.23 -0.04 1.67 1.50 2cupA6 ARG 35 HG3 -0.10 0.20 -0.35 -0.04 1.67 1.38 2cupA6 ARG 35 HD2 -0.03 -0.01 -0.11 -0.04 3.22 3.03 2cupA6 ARG 35 HD3 -0.05 -0.01 -0.52 -0.04 3.22 2.60 2cupA6 CYS 36 H -0.12 0.51 0.22 -0.55 8.50 8.55 2cupA6 CYS 36 HA -0.16 0.13 0.30 -0.75 4.58 4.09 2cupA6 CYS 36 HB2 -0.06 0.17 0.14 -0.04 2.97 3.18 2cupA6 CYS 36 HB3 -0.04 -0.23 0.12 -0.04 2.97 2.78 2cupA6 ALA 37 H -0.07 0.14 0.33 -0.55 8.40 8.24 2cupA6 ALA 37 HA -0.04 0.28 0.89 -0.75 4.34 4.71 2cupA6 ALA 37 HB3 -0.04 0.08 0.14 -0.04 1.41 1.55 2cupA6 LYS 38 H -0.04 -0.20 0.18 -0.55 8.42 7.80 2cupA6 LYS 38 HA -0.02 0.32 0.86 -0.75 4.32 4.72 2cupA6 LYS 38 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.89 2cupA6 LYS 38 HB3 -0.03 -0.08 0.08 -0.04 1.79 1.72 2cupA6 LYS 38 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 2cupA6 LYS 38 HG3 -0.02 0.07 0.06 -0.04 1.46 1.53 2cupA6 LYS 38 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 2cupA6 LYS 38 HD3 -0.02 0.06 -0.03 -0.04 1.68 1.66 2cupA6 LYS 38 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2cupA6 LYS 38 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.83 2cupA6 CYS 39 H -0.03 -0.15 0.09 -0.55 8.50 7.87 2cupA6 CYS 39 HA -0.01 0.31 0.73 -0.75 4.58 4.86 2cupA6 CYS 39 HB2 -0.00 0.10 0.03 -0.04 2.97 3.06 2cupA6 CYS 39 HB3 -0.02 0.04 -0.02 -0.04 2.97 2.92 2cupA6 LEU 40 H -0.02 -0.18 -0.44 -0.55 8.37 7.18 2cupA6 LEU 40 HA -0.04 0.37 0.13 -0.75 4.35 4.06 2cupA6 LEU 40 HB2 -0.01 0.17 -0.14 -0.04 1.64 1.63 2cupA6 LEU 40 HB3 -0.02 0.01 0.08 -0.04 1.64 1.67 2cupA6 LEU 40 HG -0.01 0.00 -0.16 -0.04 1.64 1.44 2cupA6 LEU 40 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 2cupA6 LEU 40 HD23 -0.01 -0.05 -0.71 -0.04 0.89 0.07 2cupA6 HIS 41 H 0.02 -0.17 -0.05 -0.55 8.41 7.66 2cupA6 HIS 41 HA -0.05 0.37 0.91 -0.75 4.63 5.11 2cupA6 HIS 41 HB2 -0.04 0.12 -0.13 -0.04 3.26 3.17 2cupA6 HIS 41 HB3 -0.07 -0.20 -0.03 -0.04 3.20 2.85 2cupA6 HIS 41 HD2 -0.03 0.03 -0.01 -0.04 6.97 6.92 2cupA6 HIS 41 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67 2cupA6 PRO 42 HA -0.16 0.35 0.60 -0.51 4.44 4.72 2cupA6 PRO 42 HB2 -0.10 -0.12 0.13 -0.04 2.28 2.15 2cupA6 PRO 42 HB3 -0.11 0.19 0.13 -0.04 2.02 2.18 2cupA6 PRO 42 HG2 -0.56 -0.04 0.19 -0.04 2.03 1.57 2cupA6 PRO 42 HG3 -0.26 0.09 0.13 -0.04 2.03 1.95 2cupA6 PRO 42 HD2 -1.28 0.06 0.22 -0.04 3.68 2.65 2cupA6 PRO 42 HD3 -0.30 0.27 0.20 -0.04 3.65 3.77 2cupA6 LEU 43 H -0.32 0.30 0.07 -0.55 8.37 7.87 2cupA6 LEU 43 HA 0.10 0.07 0.47 -0.75 4.35 4.23 2cupA6 LEU 43 HB2 -0.67 -0.02 -0.13 -0.04 1.64 0.79 2cupA6 LEU 43 HB3 0.10 0.10 -0.26 -0.04 1.64 1.54 2cupA6 LEU 43 HG -0.08 -0.05 -0.04 -0.04 1.64 1.42 2cupA6 LEU 43 HD13 0.03 -0.05 -0.13 -0.04 0.93 0.73 2cupA6 LEU 43 HD23 -0.25 -0.03 -0.12 -0.04 0.89 0.45 2cupA6 ALA 44 H 0.09 0.07 -0.69 -0.55 8.40 7.33 2cupA6 ALA 44 HA 0.28 0.08 0.34 -0.75 4.34 4.28 2cupA6 ALA 44 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 2cupA6 ASN 45 H 0.09 0.09 -0.04 -0.55 8.53 8.12 2cupA6 ASN 45 HA 0.07 0.14 0.55 -0.75 4.76 4.77 2cupA6 ASN 45 HB2 0.05 0.00 0.05 -0.04 2.88 2.95 2cupA6 ASN 45 HB3 0.05 -0.01 0.07 -0.04 2.79 2.86 2cupA6 ASN 45 HD21 0.11 0.02 -0.03 -0.04 7.03 7.09 2cupA6 ASN 45 HD22 0.07 -0.00 -0.22 -0.04 7.74 7.55 2cupA6 GLU 46 H 0.12 -0.06 -0.48 -0.55 8.60 7.63 2cupA6 GLU 46 HA 0.04 0.16 0.76 -0.75 4.29 4.50 2cupA6 GLU 46 HB2 0.12 0.04 0.04 -0.04 2.09 2.26 2cupA6 GLU 46 HB3 0.01 -0.02 0.10 -0.04 1.99 2.05 2cupA6 GLU 46 HG2 0.08 -0.01 -0.09 -0.04 2.34 2.28 2cupA6 GLU 46 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 2cupA6 THR 47 H -0.00 0.02 0.14 -0.55 8.28 7.89 2cupA6 THR 47 HA -0.01 0.21 0.60 -0.75 4.39 4.43 2cupA6 THR 47 HB -0.07 -0.12 0.06 -0.04 4.32 4.15 2cupA6 THR 47 HG23 -0.21 -0.01 0.06 -0.04 1.22 1.02 2cupA6 PHE 48 H -0.40 0.22 0.22 -0.55 8.34 7.82 2cupA6 PHE 48 HA -0.11 0.13 0.96 -0.75 4.62 4.84 2cupA6 PHE 48 HB2 -0.17 -0.02 0.03 -0.04 3.15 2.95 2cupA6 PHE 48 HB3 -0.07 0.09 -0.15 -0.04 3.06 2.90 2cupA6 PHE 48 HD2 -0.06 0.09 -0.23 -0.04 7.28 7.04 2cupA6 PHE 48 HE2 -0.90 0.01 -0.08 -0.04 7.38 6.37 2cupA6 PHE 48 HZ -0.96 -0.00 -0.05 -0.04 7.32 6.27 2cupA6 VAL 49 H 0.07 0.64 0.37 -0.55 8.24 8.77 2cupA6 VAL 49 HA -0.06 0.17 0.89 -0.75 4.13 4.37 2cupA6 VAL 49 HB -0.02 -0.04 -0.14 -0.04 2.12 1.88 2cupA6 VAL 49 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 2cupA6 VAL 49 HG23 -0.08 0.03 -0.26 -0.04 0.95 0.60 2cupA6 ALA 50 H 0.09 0.22 0.10 -0.55 8.40 8.26 2cupA6 ALA 50 HA 0.09 0.33 1.00 -0.75 4.34 5.01 2cupA6 ALA 50 HB3 0.27 -0.00 -0.04 -0.04 1.41 1.60 2cupA6 LYS 51 H 0.04 0.67 0.20 -0.55 8.42 8.77 2cupA6 LYS 51 HA 0.04 0.11 0.84 -0.75 4.32 4.56 2cupA6 LYS 51 HB2 0.02 -0.01 -0.08 -0.04 1.87 1.75 2cupA6 LYS 51 HB3 0.01 0.06 -0.08 -0.04 1.79 1.73 2cupA6 LYS 51 HG2 0.01 0.03 -0.04 -0.04 1.46 1.41 2cupA6 LYS 51 HG3 0.02 0.01 0.10 -0.04 1.46 1.55 2cupA6 LYS 51 HD2 0.03 0.26 -0.22 -0.04 1.69 1.72 2cupA6 LYS 51 HD3 0.01 -0.10 -0.34 -0.04 1.68 1.21 2cupA6 LYS 51 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.86 2cupA6 LYS 51 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2cupA6 ASP 52 H 0.03 0.18 0.13 -0.55 8.40 8.19 2cupA6 ASP 52 HA 0.02 0.04 0.31 -0.75 4.63 4.26 2cupA6 ASP 52 HB2 0.02 0.17 -0.31 -0.04 2.71 2.54 2cupA6 ASP 52 HB3 0.02 0.04 0.22 -0.04 2.70 2.93 2cupA6 ASN 53 H 0.05 -0.00 -0.28 -0.55 8.53 7.75 2cupA6 ASN 53 HA 0.07 -0.02 0.18 -0.75 4.76 4.24 2cupA6 ASN 53 HB2 0.04 0.25 0.09 -0.04 2.88 3.22 2cupA6 ASN 53 HB3 0.06 -0.00 0.16 -0.04 2.79 2.96 2cupA6 ASN 53 HD21 0.05 0.03 -0.00 -0.04 7.03 7.06 2cupA6 ASN 53 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 2cupA6 LYS 54 H 0.04 0.04 -0.38 -0.55 8.42 7.57 2cupA6 LYS 54 HA 0.02 0.11 0.73 -0.75 4.32 4.43 2cupA6 LYS 54 HB2 0.01 0.17 -0.07 -0.04 1.87 1.94 2cupA6 LYS 54 HB3 -0.00 -0.04 -0.09 -0.04 1.79 1.62 2cupA6 LYS 54 HG2 0.02 0.03 0.12 -0.04 1.46 1.60 2cupA6 LYS 54 HG3 0.02 0.14 -0.22 -0.04 1.46 1.37 2cupA6 LYS 54 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 2cupA6 LYS 54 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2cupA6 LYS 54 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2cupA6 LYS 54 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2cupA6 ILE 55 H -0.04 0.18 0.13 -0.55 8.25 7.98 2cupA6 ILE 55 HA -0.04 0.22 0.79 -0.75 4.18 4.40 2cupA6 ILE 55 HB -0.22 0.06 0.13 -0.04 1.89 1.82 2cupA6 ILE 55 HG12 -0.15 -0.02 0.00 -0.04 1.49 1.28 2cupA6 ILE 55 HG13 -0.54 0.02 -0.02 -0.04 1.21 0.62 2cupA6 ILE 55 HG23 -0.33 -0.01 -0.13 -0.04 0.93 0.42 2cupA6 ILE 55 HD13 -0.11 0.01 -0.15 -0.04 0.88 0.59 2cupA6 LEU 56 H -0.03 0.81 0.49 -0.55 8.37 9.09 2cupA6 LEU 56 HA -0.07 -0.11 0.84 -0.75 4.35 4.26 2cupA6 LEU 56 HB2 -0.02 0.07 -0.04 -0.04 1.64 1.61 2cupA6 LEU 56 HB3 -0.04 -0.09 0.14 -0.04 1.64 1.61 2cupA6 LEU 56 HG -0.03 0.08 -0.71 -0.04 1.64 0.94 2cupA6 LEU 56 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.80 2cupA6 LEU 56 HD23 -0.03 -0.05 0.10 -0.04 0.89 0.87 2cupA6 CYS 57 H -0.06 0.08 0.24 -0.55 8.50 8.22 2cupA6 CYS 57 HA -0.05 0.31 0.97 -0.75 4.58 5.06 2cupA6 CYS 57 HB2 -0.10 0.12 0.13 -0.04 2.97 3.08 2cupA6 CYS 57 HB3 -0.08 0.02 0.04 -0.04 2.97 2.91 2cupA6 ASN 58 H -0.06 0.30 0.09 -0.55 8.53 8.31 2cupA6 ASN 58 HA -0.05 0.09 0.30 -0.75 4.76 4.34 2cupA6 ASN 58 HB2 -0.06 -0.02 0.12 -0.04 2.88 2.88 2cupA6 ASN 58 HB3 -0.05 0.08 -0.07 -0.04 2.79 2.71 2cupA6 ASN 58 HD21 -0.07 -0.02 -0.08 -0.04 7.03 6.82 2cupA6 ASN 58 HD22 -0.09 0.07 -0.09 -0.04 7.74 7.59 2cupA6 LYS 59 H -0.08 0.05 -0.19 -0.55 8.42 7.64 2cupA6 LYS 59 HA -0.05 0.10 0.28 -0.75 4.32 3.90 2cupA6 LYS 59 HB2 -0.10 -0.02 0.06 -0.04 1.87 1.77 2cupA6 LYS 59 HB3 -0.09 -0.07 -0.05 -0.04 1.79 1.54 2cupA6 LYS 59 HG2 -0.06 0.04 -0.13 -0.04 1.46 1.28 2cupA6 LYS 59 HG3 -0.05 0.04 0.04 -0.04 1.46 1.44 2cupA6 LYS 59 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 2cupA6 LYS 59 HD3 -0.08 0.00 -0.04 -0.04 1.68 1.52 2cupA6 LYS 59 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.91 2cupA6 LYS 59 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 2cupA6 CYS 60 H -0.06 -0.01 -0.53 -0.55 8.50 7.35 2cupA6 CYS 60 HA -0.04 0.18 0.59 -0.75 4.58 4.56 2cupA6 CYS 60 HB2 -0.04 -0.15 0.23 -0.04 2.97 2.96 2cupA6 CYS 60 HB3 -0.03 0.09 -0.00 -0.04 2.97 2.99 2cupA6 THR 61 H -0.04 0.39 0.11 -0.55 8.28 8.19 2cupA6 THR 61 HA -0.02 -0.01 0.27 -0.75 4.39 3.87 2cupA6 THR 61 HB -0.02 -0.01 -0.07 -0.04 4.32 4.17 2cupA6 THR 61 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 2cupA6 THR 62 H -0.03 0.43 -0.45 -0.55 8.28 7.68 2cupA6 THR 62 HA -0.02 -0.11 0.30 -0.75 4.39 3.81 2cupA6 THR 62 HB -0.03 -0.05 0.01 -0.04 4.32 4.21 2cupA6 THR 62 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.94 2cupA6 ARG 63 H -0.02 -0.01 0.13 -0.55 8.46 8.01 2cupA6 ARG 63 HA -0.02 0.09 0.45 -0.75 4.34 4.10 2cupA6 ARG 63 HB2 -0.02 -0.06 0.19 -0.04 1.90 1.97 2cupA6 ARG 63 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.72 2cupA6 ARG 63 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.61 2cupA6 ARG 63 HG3 -0.01 0.09 0.06 -0.04 1.67 1.76 2cupA6 ARG 63 HD2 -0.01 -0.01 0.10 -0.04 3.22 3.25 2cupA6 ARG 63 HD3 -0.01 -0.04 0.06 -0.04 3.22 3.19 2cupA6 GLU 64 H -0.02 0.29 0.26 -0.55 8.60 8.58 2cupA6 GLU 64 HA -0.02 -0.00 0.62 -0.75 4.29 4.13 2cupA6 GLU 64 HB2 -0.02 0.23 -0.04 -0.04 2.09 2.22 2cupA6 GLU 64 HB3 -0.02 -0.10 0.02 -0.04 1.99 1.85 2cupA6 GLU 64 HG2 -0.02 -0.10 0.14 -0.04 2.34 2.32 2cupA6 GLU 64 HG3 -0.03 0.11 -0.41 -0.04 2.34 1.97 2cupA6 ASP 65 H -0.03 0.10 0.15 -0.55 8.40 8.08 2cupA6 ASP 65 HA -0.03 0.01 0.34 -0.75 4.63 4.20 2cupA6 ASP 65 HB2 -0.02 -0.06 -0.26 -0.04 2.71 2.32 2cupA6 ASP 65 HB3 -0.02 0.17 0.37 -0.04 2.70 3.17 2cupA6 SER 66 H -0.03 -0.07 -0.02 -0.55 8.46 7.79 2cupA6 SER 66 HA -0.03 0.02 0.26 -0.75 4.49 3.99 2cupA6 SER 66 HB2 -0.02 0.28 0.09 -0.04 3.95 4.26 2cupA6 SER 66 HB3 -0.02 -0.13 0.09 -0.04 3.93 3.83 2cupA6 PRO 67 HA -0.06 0.12 0.50 -0.51 4.44 4.49 2cupA6 PRO 67 HB2 -0.07 0.03 0.06 -0.04 2.28 2.25 2cupA6 PRO 67 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 2cupA6 PRO 67 HG2 -0.04 -0.02 -0.08 -0.04 2.03 1.86 2cupA6 PRO 67 HG3 -0.02 0.01 -0.02 -0.04 2.03 1.95 2cupA6 PRO 67 HD2 -0.02 0.16 0.17 -0.04 3.68 3.95 2cupA6 PRO 67 HD3 -0.02 0.13 0.11 -0.04 3.65 3.82 2cupA6 LYS 68 H -0.10 0.17 0.25 -0.55 8.42 8.18 2cupA6 LYS 68 HA -0.14 0.20 1.07 -0.75 4.32 4.70 2cupA6 LYS 68 HB2 -0.26 0.01 0.02 -0.04 1.87 1.60 2cupA6 LYS 68 HB3 -0.18 0.05 -0.10 -0.04 1.79 1.52 2cupA6 LYS 68 HG2 -0.09 0.02 -0.02 -0.04 1.46 1.34 2cupA6 LYS 68 HG3 -0.10 -0.07 0.13 -0.04 1.46 1.38 2cupA6 LYS 68 HD2 -0.13 -0.11 -0.44 -0.04 1.69 0.97 2cupA6 LYS 68 HD3 -0.01 0.11 -0.12 -0.04 1.68 1.62 2cupA6 LYS 68 HE2 0.08 0.01 -0.04 -0.04 2.99 3.01 2cupA6 LYS 68 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2cupA6 CYS 69 H -0.17 0.39 0.32 -0.55 8.50 8.49 2cupA6 CYS 69 HA -0.35 0.47 0.96 -0.75 4.58 4.91 2cupA6 CYS 69 HB2 -0.46 0.17 0.16 -0.04 2.97 2.79 2cupA6 CYS 69 HB3 -0.08 -0.30 0.22 -0.04 2.97 2.77 2cupA6 LYS 70 H -0.79 0.09 0.23 -0.55 8.42 7.40 2cupA6 LYS 70 HA -0.32 0.30 0.89 -0.75 4.32 4.43 2cupA6 LYS 70 HB2 -1.19 0.02 -0.05 -0.04 1.87 0.61 2cupA6 LYS 70 HB3 -3.96 0.00 -0.04 -0.04 1.79 -2.25 2cupA6 LYS 70 HG2 -0.30 0.01 -0.03 -0.04 1.46 1.10 2cupA6 LYS 70 HG3 -0.30 0.03 0.09 -0.04 1.46 1.24 2cupA6 LYS 70 HD2 -0.22 0.04 -0.01 -0.04 1.69 1.46 2cupA6 LYS 70 HD3 -0.21 -0.01 -0.03 -0.04 1.68 1.38 2cupA6 LYS 70 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 2cupA6 LYS 70 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.89 2cupA6 GLY 71 H -0.19 -0.14 0.18 -0.55 8.43 7.73 2cupA6 GLY 71 HA2 0.45 0.24 0.56 -0.51 4.01 4.75 2cupA6 GLY 71 HA3 0.43 0.00 0.34 -0.51 4.01 4.27 2cupA6 CYS 72 H 0.10 -0.26 -0.07 -0.55 8.50 7.72 2cupA6 CYS 72 HA 0.12 0.32 0.85 -0.75 4.58 5.11 2cupA6 CYS 72 HB2 0.11 0.08 -0.05 -0.04 2.97 3.07 2cupA6 CYS 72 HB3 0.13 0.06 -0.09 -0.04 2.97 3.03 2cupA6 PHE 73 H 0.08 -0.31 -0.23 -0.55 8.34 7.33 2cupA6 PHE 73 HA -0.10 0.37 0.32 -0.75 4.62 4.46 2cupA6 PHE 73 HB2 -0.04 -0.01 -0.35 -0.04 3.15 2.70 2cupA6 PHE 73 HB3 -0.02 0.19 0.36 -0.04 3.06 3.55 2cupA6 PHE 73 HD2 -0.06 0.09 0.09 -0.04 7.28 7.35 2cupA6 PHE 73 HE2 -0.05 -0.01 0.01 -0.04 7.38 7.28 2cupA6 PHE 73 HZ -0.04 -0.01 -0.00 -0.04 7.32 7.23 2cupA6 LYS 74 H -0.00 -0.12 0.09 -0.55 8.42 7.83 2cupA6 LYS 74 HA -0.12 0.30 0.89 -0.75 4.32 4.64 2cupA6 LYS 74 HB2 0.16 -0.11 -0.09 -0.04 1.87 1.80 2cupA6 LYS 74 HB3 0.03 0.05 0.01 -0.04 1.79 1.83 2cupA6 LYS 74 HG2 0.07 -0.01 -0.61 -0.04 1.46 0.86 2cupA6 LYS 74 HG3 0.05 -0.01 -0.13 -0.04 1.46 1.32 2cupA6 LYS 74 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 2cupA6 LYS 74 HD3 -0.01 0.18 -0.05 -0.04 1.68 1.76 2cupA6 LYS 74 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.86 2cupA6 LYS 74 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2cupA6 ALA 75 H -0.06 0.15 0.10 -0.55 8.40 8.05 2cupA6 ALA 75 HA -0.09 0.23 0.60 -0.75 4.34 4.33 2cupA6 ALA 75 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 2cupA6 ILE 76 H -0.06 0.43 0.27 -0.55 8.25 8.35 2cupA6 ILE 76 HA 0.20 -0.04 0.41 -0.75 4.18 3.99 2cupA6 ILE 76 HB -0.06 0.02 -0.14 -0.04 1.89 1.67 2cupA6 ILE 76 HG12 -0.63 -0.09 -0.08 -0.04 1.49 0.64 2cupA6 ILE 76 HG13 -0.19 0.04 -0.09 -0.04 1.21 0.94 2cupA6 ILE 76 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 2cupA6 ILE 76 HD13 -0.25 -0.01 -0.30 -0.04 0.88 0.28 2cupA6 VAL 77 H 0.10 0.12 0.17 -0.55 8.24 8.07 2cupA6 VAL 77 HA 0.01 0.20 0.87 -0.75 4.13 4.45 2cupA6 VAL 77 HB 0.03 -0.08 0.08 -0.04 2.12 2.10 2cupA6 VAL 77 HG13 0.01 -0.07 0.03 -0.04 0.97 0.89 2cupA6 VAL 77 HG23 0.01 0.05 -0.11 -0.04 0.95 0.86 2cupA6 ALA 78 H 0.01 0.14 0.11 -0.55 8.40 8.11 2cupA6 ALA 78 HA 0.01 0.12 0.28 -0.75 4.34 4.00 2cupA6 ALA 78 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2cupA6 GLY 79 H 0.01 0.03 -0.09 -0.55 8.43 7.84 2cupA6 GLY 79 HA2 0.01 0.07 0.32 -0.51 4.01 3.91 2cupA6 GLY 79 HA3 0.01 -0.01 0.24 -0.51 4.01 3.74 2cupA6 ASP 80 H 0.03 -0.09 -0.52 -0.55 8.40 7.27 2cupA6 ASP 80 HA 0.02 -0.05 0.45 -0.75 4.63 4.30 2cupA6 ASP 80 HB2 0.06 -0.07 0.19 -0.04 2.71 2.85 2cupA6 ASP 80 HB3 0.07 0.04 0.04 -0.04 2.70 2.81 2cupA6 GLN 81 H 0.04 0.05 0.26 -0.55 8.47 8.28 2cupA6 GLN 81 HA 0.06 0.11 0.36 -0.75 4.36 4.13 2cupA6 GLN 81 HB2 0.06 -0.11 0.14 -0.04 2.15 2.21 2cupA6 GLN 81 HB3 0.07 -0.01 0.06 -0.04 2.02 2.10 2cupA6 GLN 81 HG2 0.03 0.03 0.16 -0.04 2.40 2.58 2cupA6 GLN 81 HG3 0.03 -0.01 0.08 -0.04 2.39 2.45 2cupA6 GLN 81 HE21 0.02 0.02 0.06 -0.04 6.97 7.03 2cupA6 GLN 81 HE22 0.02 -0.02 0.06 -0.04 7.69 7.71 2cupA6 ASN 82 H 0.07 0.27 0.23 -0.55 8.53 8.55 2cupA6 ASN 82 HA 0.15 -0.11 0.53 -0.75 4.76 4.58 2cupA6 ASN 82 HB2 0.04 -0.06 -0.24 -0.04 2.88 2.58 2cupA6 ASN 82 HB3 0.05 0.04 -0.12 -0.04 2.79 2.72 2cupA6 ASN 82 HD21 0.03 0.07 -0.06 -0.04 7.03 7.03 2cupA6 ASN 82 HD22 0.04 -0.07 -0.06 -0.04 7.74 7.61 2cupA6 VAL 83 H 0.17 0.35 -0.13 -0.55 8.24 8.08 2cupA6 VAL 83 HA 0.05 0.16 0.95 -0.75 4.13 4.54 2cupA6 VAL 83 HB 0.36 0.01 0.20 -0.04 2.12 2.66 2cupA6 VAL 83 HG13 -0.47 0.00 -0.07 -0.04 0.97 0.39 2cupA6 VAL 83 HG23 0.07 0.02 -0.36 -0.04 0.95 0.64 2cupA6 GLU 84 H 0.08 0.24 0.06 -0.55 8.60 8.43 2cupA6 GLU 84 HA 0.22 0.07 0.79 -0.75 4.29 4.61 2cupA6 GLU 84 HB2 0.07 -0.00 -0.06 -0.04 2.09 2.05 2cupA6 GLU 84 HB3 0.07 0.06 0.01 -0.04 1.99 2.09 2cupA6 GLU 84 HG2 0.09 -0.08 -0.34 -0.04 2.34 1.97 2cupA6 GLU 84 HG3 0.05 0.01 -0.22 -0.04 2.34 2.14 2cupA6 TYR 85 H 0.35 0.34 0.09 -0.55 8.29 8.52 2cupA6 TYR 85 HA 0.08 0.24 0.94 -0.75 4.56 5.06 2cupA6 TYR 85 HB2 0.28 0.03 -0.01 -0.04 3.06 3.32 2cupA6 TYR 85 HB3 0.35 0.01 0.21 -0.04 2.98 3.51 2cupA6 TYR 85 HD2 0.13 0.01 0.02 -0.04 7.15 7.27 2cupA6 TYR 85 HE2 0.06 0.00 -0.02 -0.04 6.85 6.85 2cupA6 LYS 86 H 0.01 0.19 0.10 -0.55 8.42 8.17 2cupA6 LYS 86 HA -0.21 0.22 0.87 -0.75 4.32 4.45 2cupA6 LYS 86 HB2 -0.83 -0.02 0.15 -0.04 1.87 1.12 2cupA6 LYS 86 HB3 -0.28 0.03 0.14 -0.04 1.79 1.63 2cupA6 LYS 86 HG2 -0.37 0.10 0.04 -0.04 1.46 1.19 2cupA6 LYS 86 HG3 -1.65 -0.02 -0.20 -0.04 1.46 -0.45 2cupA6 LYS 86 HD2 -0.28 -0.02 0.00 -0.04 1.69 1.35 2cupA6 LYS 86 HD3 -0.18 -0.00 0.01 -0.04 1.68 1.47 2cupA6 LYS 86 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2cupA6 LYS 86 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2cupA6 GLY 87 H -0.03 0.23 -0.11 -0.55 8.43 7.97 2cupA6 GLY 87 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2cupA6 GLY 87 HA3 -0.02 0.17 0.54 -0.51 4.01 4.19 2cupA6 THR 88 H 0.07 0.27 -0.81 -0.55 8.28 7.26 2cupA6 THR 88 HA -0.07 0.22 0.89 -0.75 4.39 4.68 2cupA6 THR 88 HB -0.27 -0.03 -0.07 -0.04 4.32 3.90 2cupA6 THR 88 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.10 2cupA6 VAL 89 H -0.11 0.31 0.16 -0.55 8.24 8.05 2cupA6 VAL 89 HA 0.30 0.28 1.12 -0.75 4.13 5.08 2cupA6 VAL 89 HB 0.08 -0.06 -0.23 -0.04 2.12 1.87 2cupA6 VAL 89 HG13 -0.04 0.05 0.01 -0.04 0.97 0.95 2cupA6 VAL 89 HG23 0.01 -0.03 -0.43 -0.04 0.95 0.45 2cupA6 TRP 90 H 0.73 0.78 0.36 -0.55 7.97 9.29 2cupA6 TRP 90 HA -0.03 -0.08 1.00 -0.75 4.62 4.77 2cupA6 TRP 90 HB2 0.27 0.12 0.04 -0.04 3.23 3.62 2cupA6 TRP 90 HB3 0.04 -0.09 0.02 -0.04 3.23 3.15 2cupA6 TRP 90 HD1 0.26 0.16 0.05 -0.04 7.22 7.64 2cupA6 TRP 90 HE1 0.09 0.04 -0.08 -0.04 10.20 10.21 2cupA6 TRP 90 HE3 -0.04 -0.07 -0.03 -0.04 7.59 7.41 2cupA6 TRP 90 HZ2 -0.02 0.04 -0.05 -0.04 7.44 7.37 2cupA6 TRP 90 HZ3 -0.04 0.15 -0.31 -0.04 7.13 6.88 2cupA6 TRP 90 HH2 -0.04 0.08 -0.09 -0.04 7.19 7.10 2cupA6 HIS 91 H 0.06 0.01 0.21 -0.55 8.41 8.14 2cupA6 HIS 91 HA 0.13 0.24 0.40 -0.75 4.63 4.64 2cupA6 HIS 91 HB2 0.13 -0.10 0.14 -0.04 3.26 3.39 2cupA6 HIS 91 HB3 0.09 -0.02 0.09 -0.04 3.20 3.32 2cupA6 HIS 91 HD2 0.05 0.46 0.08 -0.04 6.97 7.51 2cupA6 HIS 91 HE1 0.00 -0.03 -0.10 -0.04 7.75 7.58 2cupA6 LYS 92 H 0.21 0.29 -0.09 -0.55 8.42 8.29 2cupA6 LYS 92 HA 0.14 0.19 0.31 -0.75 4.32 4.20 2cupA6 LYS 92 HB2 0.09 -0.06 0.03 -0.04 1.87 1.89 2cupA6 LYS 92 HB3 0.07 0.07 -0.06 -0.04 1.79 1.82 2cupA6 LYS 92 HG2 0.07 -0.02 -0.10 -0.04 1.46 1.37 2cupA6 LYS 92 HG3 0.05 0.00 0.02 -0.04 1.46 1.48 2cupA6 LYS 92 HD2 0.04 0.07 0.07 -0.04 1.69 1.83 2cupA6 LYS 92 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2cupA6 LYS 92 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 2cupA6 LYS 92 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 2cupA6 ASP 93 H 0.17 -0.08 -0.44 -0.55 8.40 7.50 2cupA6 ASP 93 HA 0.08 0.24 0.54 -0.75 4.63 4.74 2cupA6 ASP 93 HB2 0.05 -0.02 -0.02 -0.04 2.71 2.68 2cupA6 ASP 93 HB3 0.08 -0.06 -0.07 -0.04 2.70 2.61 2cupA6 CYS 94 H 0.24 -0.11 -0.28 -0.55 8.50 7.81 2cupA6 CYS 94 HA 0.15 0.16 0.41 -0.75 4.58 4.54 2cupA6 CYS 94 HB2 0.38 -0.06 0.06 -0.04 2.97 3.31 2cupA6 CYS 94 HB3 0.38 0.01 0.06 -0.04 2.97 3.38 2cupA6 PHE 95 H 0.30 0.46 -0.43 -0.55 8.34 8.10 2cupA6 PHE 95 HA -0.11 0.10 0.72 -0.75 4.62 4.58 2cupA6 PHE 95 HB2 0.14 -0.01 -0.03 -0.04 3.15 3.21 2cupA6 PHE 95 HB3 0.03 0.03 0.14 -0.04 3.06 3.23 2cupA6 PHE 95 HD2 0.00 -0.06 -0.10 -0.04 7.28 7.08 2cupA6 PHE 95 HE2 -0.10 -0.02 -0.04 -0.04 7.38 7.17 2cupA6 PHE 95 HZ -0.34 -0.00 -0.03 -0.04 7.32 6.91 2cupA6 SER 96 H 0.04 0.33 -0.14 -0.55 8.46 8.14 2cupA6 SER 96 HA 0.10 0.17 0.83 -0.75 4.49 4.83 2cupA6 SER 96 HB2 0.06 0.08 -0.16 -0.04 3.95 3.89 2cupA6 SER 96 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 2cupA6 GLY 97 H 0.25 0.02 -0.25 -0.55 8.43 7.90 2cupA6 GLY 97 HA2 0.05 -0.04 0.29 -0.51 4.01 3.80 2cupA6 GLY 97 HA3 0.02 0.08 0.32 -0.51 4.01 3.92 2cupA6 PRO 98 HA -0.07 0.03 0.46 -0.51 4.44 4.35 2cupA6 PRO 98 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 2cupA6 PRO 98 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.02 2cupA6 PRO 98 HG2 -0.02 0.05 0.12 -0.04 2.03 2.13 2cupA6 PRO 98 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 2cupA6 PRO 98 HD2 -0.02 0.11 0.23 -0.04 3.68 3.96 2cupA6 PRO 98 HD3 -0.03 0.07 0.17 -0.04 3.65 3.82 2cupA6 SER 99 H -0.05 0.19 0.19 -0.55 8.46 8.24 2cupA6 SER 99 HA -0.02 -0.01 0.48 -0.75 4.49 4.18 2cupA6 SER 99 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.96 2cupA6 SER 99 HB3 -0.02 0.26 -0.20 -0.04 3.93 3.94 2cupA6 SER 100 H -0.01 0.11 0.14 -0.55 8.46 8.16 2cupA6 SER 100 HA -0.02 0.15 0.74 -0.75 4.49 4.61 2cupA6 SER 100 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2cupA6 SER 100 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 2cupA6 GLY 101 H -0.01 0.21 0.08 -0.55 8.43 8.16 2cupA6 GLY 101 HA2 -0.00 0.14 0.31 -0.51 4.01 3.95 2cupA6 GLY 101 HA3 -0.00 0.12 0.16 -0.51 4.01 3.77