============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 -10.133 -2.232 -4.637 -99.200 -91.000 PHE 17 1.000 -3.335 6.053 -7.762 -99.200 -91.000 TYR 23 0.840 -1.871 14.136 4.159 -99.200 -91.000 HIS 25 0.900 -7.729 9.920 -5.152 -99.200 -91.000 TRP 26 1.040 1.836 8.383 -1.725 -99.200 -91.000 TRP6 26 1.020 2.389 10.602 -1.148 -99.200 -91.000 TYR 45 0.840 -10.191 -3.669 1.868 -99.200 -91.000 PHE 48 1.000 5.037 -0.689 1.317 -99.200 -91.000 PHE 49 1.000 -0.491 4.957 2.428 -99.200 -91.000 PHE 50 1.000 4.144 0.500 -4.481 -99.200 -91.000 HIS 53 0.900 9.582 1.651 0.188 -99.200 -91.000 PHE 57 1.000 -4.200 -2.009 9.599 -99.200 -91.000 PHE 64 1.000 -10.909 6.444 -4.912 -99.200 -91.000 TYR 66 0.840 -0.962 2.943 -10.558 -99.200 -91.000 PHE 73 1.000 -7.314 9.821 -8.446 -99.200 -91.000 PHE 82 1.000 1.487 11.232 -6.161 -99.200 -91.000 TRP 87 1.040 11.700 3.780 -10.456 -99.200 -91.000 TRP6 87 1.020 12.277 2.101 -8.904 -99.200 -91.000 TYR 100 0.840 20.125 -3.290 11.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8aA13 MET 1 HA 0.01 -0.08 0.21 -0.75 4.52 3.90 2b8aA13 MET 1 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 2b8aA13 MET 1 HB3 0.01 -0.01 -0.03 -0.04 2.03 1.95 2b8aA13 MET 1 HG2 0.01 0.03 -0.02 -0.04 2.63 2.60 2b8aA13 MET 1 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2b8aA13 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2b8aA13 SER 2 H 0.00 0.13 0.11 -0.55 8.46 8.16 2b8aA13 SER 2 HA 0.00 0.14 0.91 -0.75 4.49 4.79 2b8aA13 SER 2 HB2 -0.00 0.19 0.06 -0.04 3.95 4.15 2b8aA13 SER 2 HB3 -0.00 -0.20 0.12 -0.04 3.93 3.80 2b8aA13 ARG 3 H -0.00 0.03 0.17 -0.55 8.46 8.10 2b8aA13 ARG 3 HA -0.00 0.22 0.85 -0.75 4.34 4.65 2b8aA13 ARG 3 HB2 -0.00 0.02 0.06 -0.04 1.90 1.94 2b8aA13 ARG 3 HB3 -0.00 -0.09 0.12 -0.04 1.80 1.79 2b8aA13 ARG 3 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.61 2b8aA13 ARG 3 HG3 -0.00 0.01 -0.07 -0.04 1.67 1.57 2b8aA13 ARG 3 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 2b8aA13 ARG 3 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 2b8aA13 SER 4 H -0.00 -0.12 0.17 -0.55 8.46 7.96 2b8aA13 SER 4 HA -0.01 0.25 0.82 -0.75 4.49 4.81 2b8aA13 SER 4 HB2 -0.00 0.01 -0.11 -0.04 3.95 3.81 2b8aA13 SER 4 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.89 2b8aA13 ASN 5 H -0.00 -0.08 0.17 -0.55 8.53 8.07 2b8aA13 ASN 5 HA -0.00 0.03 0.52 -0.75 4.76 4.56 2b8aA13 ASN 5 HB2 -0.00 -0.08 0.21 -0.04 2.88 2.97 2b8aA13 ASN 5 HB3 -0.00 0.07 0.04 -0.04 2.79 2.86 2b8aA13 ASN 5 HD21 -0.00 0.02 0.03 -0.04 7.03 7.03 2b8aA13 ASN 5 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 2b8aA13 ARG 6 H -0.01 0.07 0.16 -0.55 8.46 8.13 2b8aA13 ARG 6 HA -0.01 -0.05 0.43 -0.75 4.34 3.95 2b8aA13 ARG 6 HB2 -0.00 -0.10 -0.41 -0.04 1.90 1.35 2b8aA13 ARG 6 HB3 -0.00 0.08 0.07 -0.04 1.80 1.91 2b8aA13 ARG 6 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 2b8aA13 ARG 6 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 2b8aA13 ARG 6 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.08 2b8aA13 ARG 6 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2b8aA13 GLN 7 H -0.02 0.12 0.14 -0.55 8.47 8.16 2b8aA13 GLN 7 HA -0.02 0.20 0.67 -0.75 4.36 4.45 2b8aA13 GLN 7 HB2 -0.04 -0.06 -0.05 -0.04 2.15 1.96 2b8aA13 GLN 7 HB3 -0.05 0.01 0.12 -0.04 2.02 2.06 2b8aA13 GLN 7 HG2 -0.02 0.01 -0.09 -0.04 2.40 2.25 2b8aA13 GLN 7 HG3 -0.02 0.23 -0.60 -0.04 2.39 1.96 2b8aA13 GLN 7 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.84 2b8aA13 GLN 7 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2b8aA13 LYS 8 H -0.06 0.22 0.13 -0.55 8.42 8.15 2b8aA13 LYS 8 HA -0.19 0.13 0.54 -0.75 4.32 4.05 2b8aA13 LYS 8 HB2 -0.09 -0.02 0.16 -0.04 1.87 1.88 2b8aA13 LYS 8 HB3 -0.04 0.08 -0.32 -0.04 1.79 1.46 2b8aA13 LYS 8 HG2 -0.01 -0.12 0.03 -0.04 1.46 1.32 2b8aA13 LYS 8 HG3 0.00 0.04 -0.05 -0.04 1.46 1.42 2b8aA13 LYS 8 HD2 -0.03 -0.09 -0.05 -0.04 1.69 1.47 2b8aA13 LYS 8 HD3 -0.03 0.03 -0.46 -0.04 1.68 1.18 2b8aA13 LYS 8 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 2b8aA13 LYS 8 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2b8aA13 GLU 9 H -0.22 0.08 0.07 -0.55 8.60 7.99 2b8aA13 GLU 9 HA 0.00 -0.04 0.40 -0.75 4.29 3.90 2b8aA13 GLU 9 HB2 -0.05 0.12 -0.32 -0.04 2.09 1.81 2b8aA13 GLU 9 HB3 -0.03 0.04 0.06 -0.04 1.99 2.01 2b8aA13 GLU 9 HG2 0.11 -0.00 0.07 -0.04 2.34 2.48 2b8aA13 GLU 9 HG3 0.07 -0.04 0.01 -0.04 2.34 2.33 2b8aA13 TYR 10 H 0.11 0.12 0.14 -0.55 8.29 8.11 2b8aA13 TYR 10 HA -0.06 0.24 0.85 -0.75 4.56 4.84 2b8aA13 TYR 10 HB2 -0.33 -0.01 -0.08 -0.04 3.06 2.59 2b8aA13 TYR 10 HB3 -0.13 0.00 0.02 -0.04 2.98 2.83 2b8aA13 TYR 10 HD2 -0.16 -0.03 -0.11 -0.04 7.15 6.81 2b8aA13 TYR 10 HE2 -0.03 -0.01 -0.18 -0.04 6.85 6.58 2b8aA13 LYS 11 H 0.07 0.20 0.12 -0.55 8.42 8.26 2b8aA13 LYS 11 HA 0.05 0.15 0.76 -0.75 4.32 4.53 2b8aA13 LYS 11 HB2 0.01 0.01 -0.06 -0.04 1.87 1.80 2b8aA13 LYS 11 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 2b8aA13 LYS 11 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 2b8aA13 LYS 11 HG3 0.04 0.04 -0.02 -0.04 1.46 1.48 2b8aA13 LYS 11 HD2 0.01 0.09 -0.41 -0.04 1.69 1.34 2b8aA13 LYS 11 HD3 -0.00 -0.16 -0.54 -0.04 1.68 0.93 2b8aA13 LYS 11 HE2 -0.03 0.05 -0.14 -0.04 2.99 2.84 2b8aA13 LYS 11 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.84 2b8aA13 CYS 12 H 0.02 0.12 0.01 -0.55 8.50 8.10 2b8aA13 CYS 12 HA -0.01 -0.05 0.02 -0.75 4.58 3.78 2b8aA13 CYS 12 HB2 -0.00 0.01 0.02 -0.04 2.97 2.96 2b8aA13 CYS 12 HB3 -0.02 0.17 -0.12 -0.04 2.97 2.96 2b8aA13 GLY 13 H -0.03 0.74 0.27 -0.55 8.43 8.86 2b8aA13 GLY 13 HA2 -0.02 0.09 0.40 -0.51 4.01 3.96 2b8aA13 GLY 13 HA3 -0.01 0.12 0.71 -0.51 4.01 4.31 2b8aA13 ASP 14 H -0.00 0.38 -0.13 -0.55 8.40 8.10 2b8aA13 ASP 14 HA 0.02 0.07 0.54 -0.75 4.63 4.51 2b8aA13 ASP 14 HB2 0.05 0.12 0.20 -0.04 2.71 3.04 2b8aA13 ASP 14 HB3 0.12 0.00 -0.04 -0.04 2.70 2.74 2b8aA13 LEU 15 H 0.02 0.12 0.26 -0.55 8.37 8.23 2b8aA13 LEU 15 HA -0.04 0.26 1.04 -0.75 4.35 4.85 2b8aA13 LEU 15 HB2 -0.01 -0.16 0.28 -0.04 1.64 1.70 2b8aA13 LEU 15 HB3 -0.30 0.06 0.15 -0.04 1.64 1.52 2b8aA13 LEU 15 HG -0.04 -0.01 0.15 -0.04 1.64 1.71 2b8aA13 LEU 15 HD13 -0.17 0.02 0.09 -0.04 0.93 0.83 2b8aA13 LEU 15 HD23 -0.02 0.05 0.04 -0.04 0.89 0.92 2b8aA13 VAL 16 H -0.07 0.69 0.35 -0.55 8.24 8.66 2b8aA13 VAL 16 HA 0.10 -0.08 1.04 -0.75 4.13 4.44 2b8aA13 VAL 16 HB -0.06 0.02 0.09 -0.04 2.12 2.13 2b8aA13 VAL 16 HG13 -0.02 -0.04 -0.46 -0.04 0.97 0.40 2b8aA13 VAL 16 HG23 -0.17 -0.01 -0.31 -0.04 0.95 0.43 2b8aA13 PHE 17 H 0.35 0.59 0.30 -0.55 8.34 9.02 2b8aA13 PHE 17 HA 0.30 0.29 0.84 -0.75 4.62 5.30 2b8aA13 PHE 17 HB2 0.45 -0.06 -0.08 -0.04 3.15 3.42 2b8aA13 PHE 17 HB3 0.40 -0.00 -0.22 -0.04 3.06 3.19 2b8aA13 PHE 17 HD2 0.32 0.01 -0.64 -0.04 7.28 6.93 2b8aA13 PHE 17 HE2 0.01 0.04 -0.35 -0.04 7.38 7.04 2b8aA13 PHE 17 HZ 0.22 0.03 -0.18 -0.04 7.32 7.34 2b8aA13 ALA 18 H 0.50 0.48 0.17 -0.55 8.40 9.00 2b8aA13 ALA 18 HA 0.30 0.49 1.08 -0.75 4.34 5.45 2b8aA13 ALA 18 HB3 0.29 0.01 -0.07 -0.04 1.41 1.60 2b8aA13 LYS 19 H 0.24 0.61 0.26 -0.55 8.42 8.97 2b8aA13 LYS 19 HA -0.16 0.10 0.62 -0.75 4.32 4.13 2b8aA13 LYS 19 HB2 -0.43 -0.00 -0.01 -0.04 1.87 1.38 2b8aA13 LYS 19 HB3 0.11 -0.03 0.13 -0.04 1.79 1.95 2b8aA13 LYS 19 HG2 -0.06 -0.03 -0.09 -0.04 1.46 1.24 2b8aA13 LYS 19 HG3 -0.09 0.06 -0.25 -0.04 1.46 1.14 2b8aA13 LYS 19 HD2 -0.67 -0.01 0.02 -0.04 1.69 0.99 2b8aA13 LYS 19 HD3 -0.73 -0.02 -0.02 -0.04 1.68 0.86 2b8aA13 LYS 19 HE2 -0.19 -0.05 0.02 -0.04 2.99 2.73 2b8aA13 LYS 19 HE3 -0.11 -0.05 -0.03 -0.04 2.99 2.76 2b8aA13 MET 20 H 0.04 0.36 0.09 -0.55 8.47 8.42 2b8aA13 MET 20 HA 0.10 0.12 0.85 -0.75 4.52 4.84 2b8aA13 MET 20 HB2 0.22 0.04 -0.10 -0.04 2.15 2.28 2b8aA13 MET 20 HB3 0.23 0.02 -0.05 -0.04 2.03 2.20 2b8aA13 MET 20 HG2 0.02 -0.03 -0.13 -0.04 2.63 2.45 2b8aA13 MET 20 HG3 0.13 0.09 -0.64 -0.04 2.56 2.10 2b8aA13 MET 20 HE3 -0.88 -0.01 -0.11 -0.04 2.10 1.06 2b8aA13 LYS 21 H 0.09 0.13 0.10 -0.55 8.42 8.19 2b8aA13 LYS 21 HA -0.05 0.01 0.46 -0.75 4.32 3.99 2b8aA13 LYS 21 HB2 0.03 -0.01 0.18 -0.04 1.87 2.02 2b8aA13 LYS 21 HB3 -0.05 0.04 -0.01 -0.04 1.79 1.73 2b8aA13 LYS 21 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 2b8aA13 LYS 21 HG3 0.00 -0.00 0.03 -0.04 1.46 1.44 2b8aA13 LYS 21 HD2 0.02 0.00 0.01 -0.04 1.69 1.69 2b8aA13 LYS 21 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 2b8aA13 LYS 21 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2b8aA13 LYS 21 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2b8aA13 GLY 22 H -0.17 0.13 0.24 -0.55 8.43 8.09 2b8aA13 GLY 22 HA2 -0.28 -0.02 0.34 -0.51 4.01 3.54 2b8aA13 GLY 22 HA3 -0.64 0.11 0.57 -0.51 4.01 3.55 2b8aA13 TYR 23 H -0.13 0.41 -0.04 -0.55 8.29 7.97 2b8aA13 TYR 23 HA 0.06 0.08 0.65 -0.75 4.56 4.60 2b8aA13 TYR 23 HB2 0.05 -0.04 -0.13 -0.04 3.06 2.90 2b8aA13 TYR 23 HB3 0.20 -0.00 0.05 -0.04 2.98 3.18 2b8aA13 TYR 23 HD2 0.01 -0.13 -0.21 -0.04 7.15 6.78 2b8aA13 TYR 23 HE2 -0.04 -0.07 -0.03 -0.04 6.85 6.68 2b8aA13 PRO 24 HA -0.07 0.07 0.55 -0.51 4.44 4.47 2b8aA13 PRO 24 HB2 -0.06 0.16 0.02 -0.04 2.28 2.36 2b8aA13 PRO 24 HB3 -0.06 0.00 0.09 -0.04 2.02 2.01 2b8aA13 PRO 24 HG2 0.04 0.09 -0.04 -0.04 2.03 2.08 2b8aA13 PRO 24 HG3 -0.10 -0.04 0.07 -0.04 2.03 1.93 2b8aA13 PRO 24 HD2 0.41 0.09 0.19 -0.04 3.68 4.33 2b8aA13 PRO 24 HD3 0.14 0.10 0.17 -0.04 3.65 4.02 2b8aA13 HIS 25 H -0.20 0.07 0.10 -0.55 8.41 7.83 2b8aA13 HIS 25 HA 0.00 0.12 0.15 -0.75 4.63 4.14 2b8aA13 HIS 25 HB2 -0.97 0.01 0.08 -0.04 3.26 2.35 2b8aA13 HIS 25 HB3 -0.46 -0.04 -0.17 -0.04 3.20 2.49 2b8aA13 HIS 25 HD2 -0.68 0.03 -0.27 -0.04 6.97 5.99 2b8aA13 HIS 25 HE1 -0.61 0.01 -0.03 -0.04 7.75 7.07 2b8aA13 TRP 26 H 0.50 0.45 0.27 -0.55 7.97 8.64 2b8aA13 TRP 26 HA 0.22 0.18 0.80 -0.75 4.62 5.06 2b8aA13 TRP 26 HB2 0.12 0.09 0.10 -0.04 3.23 3.50 2b8aA13 TRP 26 HB3 0.32 -0.07 0.04 -0.04 3.23 3.48 2b8aA13 TRP 26 HD1 0.11 0.17 -0.09 -0.04 7.22 7.37 2b8aA13 TRP 26 HE1 -0.02 0.12 -0.03 -0.04 10.20 10.23 2b8aA13 TRP 26 HE3 0.14 0.13 -0.05 -0.04 7.59 7.77 2b8aA13 TRP 26 HZ2 0.04 -0.03 -0.52 -0.04 7.44 6.89 2b8aA13 TRP 26 HZ3 0.12 -0.06 -0.03 -0.04 7.13 7.13 2b8aA13 TRP 26 HH2 0.09 0.17 -0.23 -0.04 7.19 7.18 2b8aA13 PRO 27 HA -0.05 0.02 0.38 -0.51 4.44 4.28 2b8aA13 PRO 27 HB2 0.11 0.03 -0.05 -0.04 2.28 2.33 2b8aA13 PRO 27 HB3 0.16 0.03 0.02 -0.04 2.02 2.19 2b8aA13 PRO 27 HG2 -0.19 -0.05 0.03 -0.04 2.03 1.78 2b8aA13 PRO 27 HG3 -0.39 0.02 -0.06 -0.04 2.03 1.56 2b8aA13 PRO 27 HD2 -1.40 0.05 0.23 -0.04 3.68 2.52 2b8aA13 PRO 27 HD3 -0.31 0.24 0.13 -0.04 3.65 3.68 2b8aA13 ALA 28 H -0.06 0.50 0.49 -0.55 8.40 8.78 2b8aA13 ALA 28 HA -0.20 0.16 0.99 -0.75 4.34 4.54 2b8aA13 ALA 28 HB3 -0.15 0.02 -0.09 -0.04 1.41 1.15 2b8aA13 ARG 29 H -0.31 0.40 0.39 -0.55 8.46 8.39 2b8aA13 ARG 29 HA -0.07 0.18 1.06 -0.75 4.34 4.76 2b8aA13 ARG 29 HB2 0.07 -0.01 -0.11 -0.04 1.90 1.81 2b8aA13 ARG 29 HB3 -0.13 0.00 0.03 -0.04 1.80 1.66 2b8aA13 ARG 29 HG2 -0.03 -0.15 -0.08 -0.04 1.67 1.37 2b8aA13 ARG 29 HG3 0.02 -0.01 -0.34 -0.04 1.67 1.30 2b8aA13 ARG 29 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 2b8aA13 ARG 29 HD3 0.08 0.32 0.07 -0.04 3.22 3.65 2b8aA13 ILE 30 H -0.06 0.67 0.27 -0.55 8.25 8.58 2b8aA13 ILE 30 HA -0.11 0.10 0.63 -0.75 4.18 4.04 2b8aA13 ILE 30 HB -0.03 -0.01 0.06 -0.04 1.89 1.87 2b8aA13 ILE 30 HG12 -0.07 0.19 0.02 -0.04 1.49 1.59 2b8aA13 ILE 30 HG13 -0.04 -0.07 -0.12 -0.04 1.21 0.93 2b8aA13 ILE 30 HG23 -0.03 -0.08 -0.30 -0.04 0.93 0.48 2b8aA13 ILE 30 HD13 -0.28 0.00 -0.22 -0.04 0.88 0.34 2b8aA13 ASP 31 H -0.08 0.35 0.36 -0.55 8.40 8.48 2b8aA13 ASP 31 HA -0.08 0.18 0.99 -0.75 4.63 4.96 2b8aA13 ASP 31 HB2 -0.14 0.19 0.11 -0.04 2.71 2.83 2b8aA13 ASP 31 HB3 -0.12 -0.04 0.01 -0.04 2.70 2.51 2b8aA13 GLU 32 H -0.02 0.12 0.27 -0.55 8.60 8.42 2b8aA13 GLU 32 HA 0.01 0.07 0.56 -0.75 4.29 4.18 2b8aA13 GLU 32 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 2b8aA13 GLU 32 HB3 -0.01 0.18 0.00 -0.04 1.99 2.13 2b8aA13 GLU 32 HG2 -0.06 0.02 -0.12 -0.04 2.34 2.14 2b8aA13 GLU 32 HG3 -0.00 -0.18 0.06 -0.04 2.34 2.18 2b8aA13 MET 33 H 0.06 0.14 0.15 -0.55 8.47 8.26 2b8aA13 MET 33 HA 0.24 0.20 0.68 -0.75 4.52 4.89 2b8aA13 MET 33 HB2 0.06 -0.03 0.04 -0.04 2.15 2.18 2b8aA13 MET 33 HB3 0.10 0.09 0.04 -0.04 2.03 2.22 2b8aA13 MET 33 HG2 0.08 -0.15 -0.07 -0.04 2.63 2.45 2b8aA13 MET 33 HG3 0.07 0.06 0.02 -0.04 2.56 2.67 2b8aA13 MET 33 HE3 0.13 -0.05 -0.34 -0.04 2.10 1.81 2b8aA13 PRO 34 HA -0.02 0.18 0.45 -0.51 4.44 4.54 2b8aA13 PRO 34 HB2 -0.16 0.06 0.07 -0.04 2.28 2.20 2b8aA13 PRO 34 HB3 -0.29 0.21 -0.27 -0.04 2.02 1.63 2b8aA13 PRO 34 HG2 -0.15 0.08 -0.06 -0.04 2.03 1.85 2b8aA13 PRO 34 HG3 -0.92 0.04 -0.16 -0.04 2.03 0.95 2b8aA13 PRO 34 HD2 0.09 0.13 0.03 -0.04 3.68 3.89 2b8aA13 PRO 34 HD3 0.22 0.12 0.13 -0.04 3.65 4.08 2b8aA13 GLU 35 H 0.02 0.11 -0.78 -0.55 8.60 7.41 2b8aA13 GLU 35 HA -0.00 0.20 0.54 -0.75 4.29 4.28 2b8aA13 GLU 35 HB2 0.01 0.08 -0.25 -0.04 2.09 1.89 2b8aA13 GLU 35 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 2b8aA13 GLU 35 HG2 0.01 -0.01 0.15 -0.04 2.34 2.44 2b8aA13 GLU 35 HG3 0.00 0.04 0.10 -0.04 2.34 2.44 2b8aA13 ALA 36 H 0.01 -0.00 -0.04 -0.55 8.40 7.83 2b8aA13 ALA 36 HA 0.01 0.14 0.48 -0.75 4.34 4.21 2b8aA13 ALA 36 HB3 0.02 0.02 -0.11 -0.04 1.41 1.29 2b8aA13 ALA 37 H 0.03 0.08 0.07 -0.55 8.40 8.03 2b8aA13 ALA 37 HA 0.02 0.23 0.88 -0.75 4.34 4.72 2b8aA13 ALA 37 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2b8aA13 VAL 38 H 0.01 0.31 -0.01 -0.55 8.24 7.99 2b8aA13 VAL 38 HA -0.01 0.13 0.57 -0.75 4.13 4.07 2b8aA13 VAL 38 HB -0.04 -0.05 0.02 -0.04 2.12 2.00 2b8aA13 VAL 38 HG13 0.04 0.02 -0.12 -0.04 0.97 0.88 2b8aA13 VAL 38 HG23 -0.01 -0.00 -0.31 -0.04 0.95 0.58 2b8aA13 LYS 39 H -0.09 0.07 0.01 -0.55 8.42 7.85 2b8aA13 LYS 39 HA -0.04 0.18 0.60 -0.75 4.32 4.31 2b8aA13 LYS 39 HB2 -0.08 -0.08 -0.05 -0.04 1.87 1.62 2b8aA13 LYS 39 HB3 -0.05 0.03 -0.01 -0.04 1.79 1.72 2b8aA13 LYS 39 HG2 -0.03 0.28 -0.21 -0.04 1.46 1.46 2b8aA13 LYS 39 HG3 -0.03 -0.03 -0.07 -0.04 1.46 1.29 2b8aA13 LYS 39 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 2b8aA13 LYS 39 HD3 -0.03 0.02 0.16 -0.04 1.68 1.80 2b8aA13 LYS 39 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2b8aA13 LYS 39 HE3 -0.01 0.05 0.04 -0.04 2.99 3.03 2b8aA13 SER 40 H -0.12 0.15 0.07 -0.55 8.46 8.01 2b8aA13 SER 40 HA -0.06 0.23 0.73 -0.75 4.49 4.63 2b8aA13 SER 40 HB2 -0.11 -0.02 0.14 -0.04 3.95 3.93 2b8aA13 SER 40 HB3 -0.09 0.02 0.26 -0.04 3.93 4.07 2b8aA13 THR 41 H -0.08 0.36 -0.64 -0.55 8.28 7.38 2b8aA13 THR 41 HA -0.07 0.12 0.77 -0.75 4.39 4.46 2b8aA13 THR 41 HB -0.06 -0.17 -0.01 -0.04 4.32 4.04 2b8aA13 THR 41 HG23 -0.20 0.03 -0.16 -0.04 1.22 0.85 2b8aA13 ALA 42 H -0.04 0.13 0.09 -0.55 8.40 8.04 2b8aA13 ALA 42 HA -0.03 0.17 0.52 -0.75 4.34 4.24 2b8aA13 ALA 42 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 2b8aA13 ASN 43 H -0.05 0.00 -0.05 -0.55 8.53 7.88 2b8aA13 ASN 43 HA -0.16 0.25 0.49 -0.75 4.76 4.58 2b8aA13 ASN 43 HB2 -0.04 -0.02 -0.24 -0.04 2.88 2.53 2b8aA13 ASN 43 HB3 -0.06 -0.07 0.21 -0.04 2.79 2.82 2b8aA13 ASN 43 HD21 0.02 -0.05 0.05 -0.04 7.03 7.01 2b8aA13 ASN 43 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 2b8aA13 LYS 44 H -0.10 0.11 -0.12 -0.55 8.42 7.75 2b8aA13 LYS 44 HA -0.05 0.18 0.70 -0.75 4.32 4.39 2b8aA13 LYS 44 HB2 0.12 0.00 -0.07 -0.04 1.87 1.87 2b8aA13 LYS 44 HB3 0.12 0.17 -0.30 -0.04 1.79 1.74 2b8aA13 LYS 44 HG2 -0.03 -0.38 -0.03 -0.04 1.46 0.98 2b8aA13 LYS 44 HG3 -0.02 0.05 0.07 -0.04 1.46 1.52 2b8aA13 LYS 44 HD2 0.05 0.17 -0.01 -0.04 1.69 1.86 2b8aA13 LYS 44 HD3 0.03 -0.00 -0.14 -0.04 1.68 1.53 2b8aA13 LYS 44 HE2 0.00 -0.08 -0.00 -0.04 2.99 2.87 2b8aA13 LYS 44 HE3 -0.01 -0.03 0.08 -0.04 2.99 2.98 2b8aA13 TYR 45 H 0.13 0.72 0.27 -0.55 8.29 8.86 2b8aA13 TYR 45 HA 0.05 0.13 0.62 -0.75 4.56 4.60 2b8aA13 TYR 45 HB2 -0.06 0.01 -0.06 -0.04 3.06 2.91 2b8aA13 TYR 45 HB3 -0.05 0.02 -0.01 -0.04 2.98 2.91 2b8aA13 TYR 45 HD2 0.01 0.08 -0.04 -0.04 7.15 7.15 2b8aA13 TYR 45 HE2 0.05 -0.03 0.02 -0.04 6.85 6.86 2b8aA13 GLN 46 H 0.03 0.28 0.12 -0.55 8.47 8.35 2b8aA13 GLN 46 HA -0.62 0.31 0.93 -0.75 4.36 4.22 2b8aA13 GLN 46 HB2 -0.25 0.03 0.06 -0.04 2.15 1.95 2b8aA13 GLN 46 HB3 -0.20 -0.10 0.19 -0.04 2.02 1.86 2b8aA13 GLN 46 HG2 -0.88 0.10 -0.04 -0.04 2.40 1.54 2b8aA13 GLN 46 HG3 -0.82 -0.01 -0.07 -0.04 2.39 1.44 2b8aA13 GLN 46 HE21 -0.12 -0.02 -0.08 -0.04 6.97 6.71 2b8aA13 GLN 46 HE22 -0.09 0.02 -0.07 -0.04 7.69 7.50 2b8aA13 VAL 47 H -0.28 0.49 0.31 -0.55 8.24 8.20 2b8aA13 VAL 47 HA -0.22 0.20 0.95 -0.75 4.13 4.30 2b8aA13 VAL 47 HB -0.21 -0.05 -0.14 -0.04 2.12 1.69 2b8aA13 VAL 47 HG13 -0.33 -0.01 -0.03 -0.04 0.97 0.56 2b8aA13 VAL 47 HG23 -0.45 0.02 -0.22 -0.04 0.95 0.25 2b8aA13 PHE 48 H -0.24 0.59 0.34 -0.55 8.34 8.49 2b8aA13 PHE 48 HA -0.39 0.23 0.94 -0.75 4.62 4.65 2b8aA13 PHE 48 HB2 -0.30 -0.01 -0.03 -0.04 3.15 2.77 2b8aA13 PHE 48 HB3 -0.50 -0.03 0.12 -0.04 3.06 2.61 2b8aA13 PHE 48 HD2 -0.44 0.00 -0.17 -0.04 7.28 6.63 2b8aA13 PHE 48 HE2 -0.23 0.11 -0.24 -0.04 7.38 6.98 2b8aA13 PHE 48 HZ -0.16 -0.06 -0.17 -0.04 7.32 6.88 2b8aA13 PHE 49 H -0.56 0.90 0.27 -0.55 8.34 8.40 2b8aA13 PHE 49 HA -0.26 0.19 0.78 -0.75 4.62 4.57 2b8aA13 PHE 49 HB2 -0.43 -0.18 0.21 -0.04 3.15 2.71 2b8aA13 PHE 49 HB3 -0.52 0.06 0.04 -0.04 3.06 2.60 2b8aA13 PHE 49 HD2 -0.16 0.03 -0.29 -0.04 7.28 6.82 2b8aA13 PHE 49 HE2 -0.06 -0.01 -0.23 -0.04 7.38 7.04 2b8aA13 PHE 49 HZ -0.06 -0.05 -0.19 -0.04 7.32 6.98 2b8aA13 PHE 50 H -0.05 0.51 0.32 -0.55 8.34 8.57 2b8aA13 PHE 50 HA -0.31 0.09 0.34 -0.75 4.62 3.99 2b8aA13 PHE 50 HB2 0.03 0.13 0.15 -0.04 3.15 3.42 2b8aA13 PHE 50 HB3 0.05 -0.12 0.27 -0.04 3.06 3.22 2b8aA13 PHE 50 HD2 -0.09 -0.02 -0.17 -0.04 7.28 6.96 2b8aA13 PHE 50 HE2 -0.08 0.04 -0.14 -0.04 7.38 7.16 2b8aA13 PHE 50 HZ -0.06 0.17 0.08 -0.04 7.32 7.47 2b8aA13 GLY 51 H 0.41 0.19 0.05 -0.55 8.43 8.54 2b8aA13 GLY 51 HA2 0.30 0.03 0.13 -0.51 4.01 3.95 2b8aA13 GLY 51 HA3 0.34 0.17 0.33 -0.51 4.01 4.34 2b8aA13 THR 52 H 0.23 0.84 0.04 -0.55 8.28 8.85 2b8aA13 THR 52 HA 0.06 0.11 0.63 -0.75 4.39 4.44 2b8aA13 THR 52 HB -0.10 -0.02 0.03 -0.04 4.32 4.18 2b8aA13 THR 52 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.13 2b8aA13 HIS 53 H 0.03 0.27 -0.20 -0.55 8.41 7.97 2b8aA13 HIS 53 HA -0.93 0.08 0.19 -0.75 4.63 3.21 2b8aA13 HIS 53 HB2 0.09 0.23 -0.08 -0.04 3.26 3.46 2b8aA13 HIS 53 HB3 0.38 -0.09 0.07 -0.04 3.20 3.51 2b8aA13 HIS 53 HD2 0.09 -0.17 -0.79 -0.04 6.97 6.05 2b8aA13 HIS 53 HE1 0.23 0.01 -0.14 -0.04 7.75 7.80 2b8aA13 GLU 54 H -0.16 0.17 -0.05 -0.55 8.60 8.01 2b8aA13 GLU 54 HA 0.06 0.17 0.70 -0.75 4.29 4.47 2b8aA13 GLU 54 HB2 -0.07 -0.04 -0.01 -0.04 2.09 1.93 2b8aA13 GLU 54 HB3 -0.03 0.02 0.04 -0.04 1.99 1.97 2b8aA13 GLU 54 HG2 -0.08 0.05 -0.10 -0.04 2.34 2.17 2b8aA13 GLU 54 HG3 -0.12 -0.06 -0.29 -0.04 2.34 1.83 2b8aA13 THR 55 H 0.09 0.17 0.19 -0.55 8.28 8.18 2b8aA13 THR 55 HA -0.03 0.35 1.12 -0.75 4.39 5.07 2b8aA13 THR 55 HB -0.03 -0.03 -0.08 -0.04 4.32 4.15 2b8aA13 THR 55 HG23 0.03 0.05 -0.10 -0.04 1.22 1.16 2b8aA13 ALA 56 H -0.18 0.57 0.31 -0.55 8.40 8.55 2b8aA13 ALA 56 HA 0.10 0.12 0.61 -0.75 4.34 4.41 2b8aA13 ALA 56 HB3 0.26 0.01 -0.13 -0.04 1.41 1.52 2b8aA13 PHE 57 H 0.27 0.16 0.07 -0.55 8.34 8.29 2b8aA13 PHE 57 HA 0.02 0.50 1.06 -0.75 4.62 5.44 2b8aA13 PHE 57 HB2 0.02 -0.04 0.15 -0.04 3.15 3.24 2b8aA13 PHE 57 HB3 0.00 -0.04 -0.06 -0.04 3.06 2.93 2b8aA13 PHE 57 HD2 0.00 0.03 -0.22 -0.04 7.28 7.04 2b8aA13 PHE 57 HE2 -0.00 0.06 -0.09 -0.04 7.38 7.30 2b8aA13 PHE 57 HZ -0.00 0.02 -0.08 -0.04 7.32 7.21 2b8aA13 LEU 58 H 0.06 0.32 0.11 -0.55 8.37 8.31 2b8aA13 LEU 58 HA 0.13 0.13 0.83 -0.75 4.35 4.68 2b8aA13 LEU 58 HB2 0.07 -0.00 -0.00 -0.04 1.64 1.66 2b8aA13 LEU 58 HB3 0.12 0.08 -0.02 -0.04 1.64 1.78 2b8aA13 LEU 58 HG 0.15 -0.00 -0.06 -0.04 1.64 1.68 2b8aA13 LEU 58 HD13 0.25 -0.01 -0.21 -0.04 0.93 0.92 2b8aA13 LEU 58 HD23 0.18 -0.00 -0.07 -0.04 0.89 0.95 2b8aA13 GLY 59 H 0.11 0.11 0.18 -0.55 8.43 8.29 2b8aA13 GLY 59 HA2 0.13 0.28 0.82 -0.51 4.01 4.74 2b8aA13 GLY 59 HA3 0.10 -0.00 0.38 -0.51 4.01 3.98 2b8aA13 PRO 60 HA 0.06 0.10 0.42 -0.51 4.44 4.51 2b8aA13 PRO 60 HB2 0.17 0.07 0.02 -0.04 2.28 2.49 2b8aA13 PRO 60 HB3 0.39 0.01 0.14 -0.04 2.02 2.52 2b8aA13 PRO 60 HG2 0.12 0.01 0.11 -0.04 2.03 2.23 2b8aA13 PRO 60 HG3 0.20 0.09 0.13 -0.04 2.03 2.41 2b8aA13 PRO 60 HD2 0.11 0.02 0.29 -0.04 3.68 4.06 2b8aA13 PRO 60 HD3 0.22 0.44 0.35 -0.04 3.65 4.61 2b8aA13 LYS 61 H 0.07 0.08 -0.20 -0.55 8.42 7.82 2b8aA13 LYS 61 HA -0.03 0.16 0.46 -0.75 4.32 4.16 2b8aA13 LYS 61 HB2 0.06 -0.03 -0.00 -0.04 1.87 1.85 2b8aA13 LYS 61 HB3 0.04 0.05 0.07 -0.04 1.79 1.91 2b8aA13 LYS 61 HG2 0.05 -0.04 0.04 -0.04 1.46 1.47 2b8aA13 LYS 61 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 2b8aA13 LYS 61 HD2 0.04 0.04 0.03 -0.04 1.69 1.75 2b8aA13 LYS 61 HD3 0.04 0.02 0.01 -0.04 1.68 1.70 2b8aA13 LYS 61 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 2b8aA13 LYS 61 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 2b8aA13 ASP 62 H 0.06 0.12 -0.45 -0.55 8.40 7.58 2b8aA13 ASP 62 HA 0.27 0.19 0.75 -0.75 4.63 5.09 2b8aA13 ASP 62 HB2 0.13 -0.03 0.11 -0.04 2.71 2.88 2b8aA13 ASP 62 HB3 0.18 0.02 0.28 -0.04 2.70 3.13 2b8aA13 LEU 63 H -0.13 0.30 -0.57 -0.55 8.37 7.42 2b8aA13 LEU 63 HA 0.16 0.40 1.02 -0.75 4.35 5.16 2b8aA13 LEU 63 HB2 -0.24 -0.04 0.13 -0.04 1.64 1.45 2b8aA13 LEU 63 HB3 -0.70 -0.06 -0.12 -0.04 1.64 0.72 2b8aA13 LEU 63 HG -0.30 -0.03 -0.18 -0.04 1.64 1.09 2b8aA13 LEU 63 HD13 0.03 -0.02 -0.39 -0.04 0.93 0.51 2b8aA13 LEU 63 HD23 -0.40 -0.04 -0.24 -0.04 0.89 0.17 2b8aA13 PHE 64 H 0.43 0.37 0.29 -0.55 8.34 8.89 2b8aA13 PHE 64 HA 0.26 0.25 0.83 -0.75 4.62 5.20 2b8aA13 PHE 64 HB2 0.50 -0.09 -0.09 -0.04 3.15 3.43 2b8aA13 PHE 64 HB3 0.31 0.03 0.01 -0.04 3.06 3.37 2b8aA13 PHE 64 HD2 0.29 0.09 -0.23 -0.04 7.28 7.39 2b8aA13 PHE 64 HE2 0.19 -0.05 -0.16 -0.04 7.38 7.32 2b8aA13 PHE 64 HZ 0.20 -0.00 -0.04 -0.04 7.32 7.44 2b8aA13 PRO 65 HA 0.30 0.16 0.58 -0.51 4.44 4.96 2b8aA13 PRO 65 HB2 0.14 -0.16 0.14 -0.04 2.28 2.36 2b8aA13 PRO 65 HB3 0.15 0.10 0.11 -0.04 2.02 2.34 2b8aA13 PRO 65 HG2 0.14 0.06 0.10 -0.04 2.03 2.29 2b8aA13 PRO 65 HG3 0.17 0.10 0.07 -0.04 2.03 2.33 2b8aA13 PRO 65 HD2 0.32 0.09 0.16 -0.04 3.68 4.21 2b8aA13 PRO 65 HD3 0.30 0.23 0.23 -0.04 3.65 4.36 2b8aA13 TYR 66 H 0.21 0.51 0.36 -0.55 8.29 8.82 2b8aA13 TYR 66 HA -0.06 0.05 0.15 -0.75 4.56 3.95 2b8aA13 TYR 66 HB2 -0.36 0.05 -0.28 -0.04 3.06 2.43 2b8aA13 TYR 66 HB3 -0.10 0.01 0.06 -0.04 2.98 2.91 2b8aA13 TYR 66 HD2 -0.91 -0.03 -0.14 -0.04 7.15 6.03 2b8aA13 TYR 66 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 2b8aA13 GLU 67 H 0.18 0.19 -0.05 -0.55 8.60 8.37 2b8aA13 GLU 67 HA -0.06 0.08 0.34 -0.75 4.29 3.90 2b8aA13 GLU 67 HB2 0.08 -0.02 0.12 -0.04 2.09 2.23 2b8aA13 GLU 67 HB3 0.02 0.05 -0.07 -0.04 1.99 1.96 2b8aA13 GLU 67 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 2b8aA13 GLU 67 HG3 0.08 0.01 0.07 -0.04 2.34 2.47 2b8aA13 GLU 68 H 0.05 0.07 -0.41 -0.55 8.60 7.76 2b8aA13 GLU 68 HA -0.02 0.08 0.50 -0.75 4.29 4.09 2b8aA13 GLU 68 HB2 0.08 0.03 0.13 -0.04 2.09 2.29 2b8aA13 GLU 68 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 2b8aA13 GLU 68 HG2 0.02 -0.04 0.00 -0.04 2.34 2.28 2b8aA13 GLU 68 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 2b8aA13 SER 69 H 0.05 0.58 -0.07 -0.55 8.46 8.47 2b8aA13 SER 69 HA -0.34 0.16 0.84 -0.75 4.49 4.39 2b8aA13 SER 69 HB2 0.19 0.08 -0.09 -0.04 3.95 4.09 2b8aA13 SER 69 HB3 -1.27 -0.10 0.09 -0.04 3.93 2.61 2b8aA13 LYS 70 H -0.16 0.35 -0.31 -0.55 8.42 7.76 2b8aA13 LYS 70 HA -0.12 0.01 0.35 -0.75 4.32 3.81 2b8aA13 LYS 70 HB2 -0.46 -0.03 -0.01 -0.04 1.87 1.33 2b8aA13 LYS 70 HB3 -0.63 0.08 -0.03 -0.04 1.79 1.17 2b8aA13 LYS 70 HG2 -0.15 0.22 0.10 -0.04 1.46 1.60 2b8aA13 LYS 70 HG3 -0.13 0.02 -0.13 -0.04 1.46 1.18 2b8aA13 LYS 70 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 2b8aA13 LYS 70 HD3 -0.10 -0.03 -0.03 -0.04 1.68 1.48 2b8aA13 LYS 70 HE2 -0.05 -0.13 0.09 -0.04 2.99 2.86 2b8aA13 LYS 70 HE3 -0.07 0.28 0.16 -0.04 2.99 3.32 2b8aA13 GLU 71 H -0.15 0.20 -0.19 -0.55 8.60 7.91 2b8aA13 GLU 71 HA -0.08 0.15 0.43 -0.75 4.29 4.04 2b8aA13 GLU 71 HB2 -0.11 0.02 0.04 -0.04 2.09 2.00 2b8aA13 GLU 71 HB3 -0.09 0.02 -0.00 -0.04 1.99 1.88 2b8aA13 GLU 71 HG2 -0.07 -0.03 -0.02 -0.04 2.34 2.19 2b8aA13 GLU 71 HG3 -0.06 0.00 0.02 -0.04 2.34 2.27 2b8aA13 LYS 72 H -0.31 0.03 -0.64 -0.55 8.42 6.95 2b8aA13 LYS 72 HA -0.22 0.12 0.58 -0.75 4.32 4.04 2b8aA13 LYS 72 HB2 -0.51 -0.03 0.10 -0.04 1.87 1.38 2b8aA13 LYS 72 HB3 -1.43 0.02 0.03 -0.04 1.79 0.37 2b8aA13 LYS 72 HG2 -0.28 0.00 -0.02 -0.04 1.46 1.12 2b8aA13 LYS 72 HG3 -0.23 -0.00 0.01 -0.04 1.46 1.20 2b8aA13 LYS 72 HD2 -0.31 0.02 0.00 -0.04 1.69 1.35 2b8aA13 LYS 72 HD3 -0.51 -0.01 -0.03 -0.04 1.68 1.09 2b8aA13 LYS 72 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2b8aA13 LYS 72 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.86 2b8aA13 PHE 73 H -0.57 0.75 0.10 -0.55 8.34 8.07 2b8aA13 PHE 73 HA -0.22 0.15 0.79 -0.75 4.62 4.58 2b8aA13 PHE 73 HB2 -1.26 0.03 -0.06 -0.04 3.15 1.82 2b8aA13 PHE 73 HB3 -0.43 0.03 0.12 -0.04 3.06 2.74 2b8aA13 PHE 73 HD2 -0.67 0.07 -0.21 -0.04 7.28 6.43 2b8aA13 PHE 73 HE2 -0.62 -0.00 -0.10 -0.04 7.38 6.62 2b8aA13 PHE 73 HZ -0.75 0.01 -0.06 -0.04 7.32 6.48 2b8aA13 GLY 74 H -0.06 0.26 -0.25 -0.55 8.43 7.84 2b8aA13 GLY 74 HA2 0.32 -0.00 0.52 -0.51 4.01 4.34 2b8aA13 GLY 74 HA3 0.12 0.14 0.44 -0.51 4.01 4.19 2b8aA13 LYS 75 H 0.10 0.61 0.04 -0.55 8.42 8.61 2b8aA13 LYS 75 HA 0.02 0.09 0.65 -0.75 4.32 4.33 2b8aA13 LYS 75 HB2 -0.10 0.01 -0.17 -0.04 1.87 1.57 2b8aA13 LYS 75 HB3 -0.09 0.01 -0.00 -0.04 1.79 1.66 2b8aA13 LYS 75 HG2 -0.01 0.22 -0.01 -0.04 1.46 1.63 2b8aA13 LYS 75 HG3 -0.04 0.05 -0.37 -0.04 1.46 1.06 2b8aA13 LYS 75 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 2b8aA13 LYS 75 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 2b8aA13 LYS 75 HE2 -0.04 0.11 -0.06 -0.04 2.99 2.96 2b8aA13 LYS 75 HE3 -0.04 -0.07 -0.02 -0.04 2.99 2.83 2b8aA13 PRO 76 HA -0.08 -0.13 0.39 -0.51 4.44 4.12 2b8aA13 PRO 76 HB2 -0.06 0.07 0.00 -0.04 2.28 2.24 2b8aA13 PRO 76 HB3 -0.02 -0.05 0.14 -0.04 2.02 2.06 2b8aA13 PRO 76 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2b8aA13 PRO 76 HG3 0.03 -0.00 0.09 -0.04 2.03 2.10 2b8aA13 PRO 76 HD2 -0.04 0.14 0.18 -0.04 3.68 3.91 2b8aA13 PRO 76 HD3 0.01 0.17 0.18 -0.04 3.65 3.98 2b8aA13 ASN 77 H -0.17 -0.03 0.23 -0.55 8.53 8.01 2b8aA13 ASN 77 HA -0.19 0.30 0.79 -0.75 4.76 4.90 2b8aA13 ASN 77 HB2 -0.18 -0.09 0.24 -0.04 2.88 2.81 2b8aA13 ASN 77 HB3 -0.68 0.27 -0.08 -0.04 2.79 2.27 2b8aA13 ASN 77 HD21 -0.05 0.15 0.04 -0.04 7.03 7.13 2b8aA13 ASN 77 HD22 0.03 0.05 -0.04 -0.04 7.74 7.74 2b8aA13 LYS 78 H -0.04 0.22 0.20 -0.55 8.42 8.25 2b8aA13 LYS 78 HA 0.01 0.21 0.84 -0.75 4.32 4.63 2b8aA13 LYS 78 HB2 0.00 0.01 0.14 -0.04 1.87 1.97 2b8aA13 LYS 78 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 2b8aA13 LYS 78 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.36 2b8aA13 LYS 78 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 2b8aA13 LYS 78 HD2 0.02 0.01 0.08 -0.04 1.69 1.76 2b8aA13 LYS 78 HD3 0.01 0.00 0.08 -0.04 1.68 1.73 2b8aA13 LYS 78 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2b8aA13 LYS 78 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2b8aA13 ARG 79 H 0.10 0.02 0.05 -0.55 8.46 8.08 2b8aA13 ARG 79 HA 0.17 0.14 0.48 -0.75 4.34 4.38 2b8aA13 ARG 79 HB2 0.54 -0.08 0.04 -0.04 1.90 2.36 2b8aA13 ARG 79 HB3 0.38 0.10 0.13 -0.04 1.80 2.37 2b8aA13 ARG 79 HG2 0.24 -0.15 0.13 -0.04 1.67 1.84 2b8aA13 ARG 79 HG3 0.52 0.06 0.10 -0.04 1.67 2.31 2b8aA13 ARG 79 HD2 0.44 0.04 0.07 -0.04 3.22 3.74 2b8aA13 ARG 79 HD3 0.22 -0.01 0.06 -0.04 3.22 3.44 2b8aA13 LYS 80 H 0.13 -0.08 -0.69 -0.55 8.42 7.23 2b8aA13 LYS 80 HA 0.12 -0.08 0.32 -0.75 4.32 3.92 2b8aA13 LYS 80 HB2 0.11 0.29 0.02 -0.04 1.87 2.25 2b8aA13 LYS 80 HB3 0.09 -0.06 0.05 -0.04 1.79 1.84 2b8aA13 LYS 80 HG2 0.07 0.25 -0.26 -0.04 1.46 1.49 2b8aA13 LYS 80 HG3 0.05 -0.00 -0.04 -0.04 1.46 1.43 2b8aA13 LYS 80 HD2 0.06 -0.08 0.00 -0.04 1.69 1.64 2b8aA13 LYS 80 HD3 0.04 0.05 0.03 -0.04 1.68 1.76 2b8aA13 LYS 80 HE2 0.04 0.04 0.03 -0.04 2.99 3.05 2b8aA13 LYS 80 HE3 0.06 -0.07 0.07 -0.04 2.99 3.01 2b8aA13 GLY 81 H 0.15 0.11 0.10 -0.55 8.43 8.24 2b8aA13 GLY 81 HA2 0.18 0.02 0.31 -0.51 4.01 4.01 2b8aA13 GLY 81 HA3 0.31 0.33 0.58 -0.51 4.01 4.72 2b8aA13 PHE 82 H 0.23 0.03 -0.66 -0.55 8.34 7.40 2b8aA13 PHE 82 HA -1.02 0.20 0.31 -0.75 4.62 3.35 2b8aA13 PHE 82 HB2 -0.80 0.05 -0.01 -0.04 3.15 2.34 2b8aA13 PHE 82 HB3 -0.29 -0.23 0.10 -0.04 3.06 2.60 2b8aA13 PHE 82 HD2 -0.84 -0.10 -0.24 -0.04 7.28 6.06 2b8aA13 PHE 82 HE2 -0.16 0.10 -0.09 -0.04 7.38 7.18 2b8aA13 PHE 82 HZ -0.10 0.31 0.15 -0.04 7.32 7.65 2b8aA13 SER 83 H 0.19 0.04 -0.05 -0.55 8.46 8.09 2b8aA13 SER 83 HA 0.16 0.15 0.32 -0.75 4.49 4.37 2b8aA13 SER 83 HB2 0.09 0.01 0.00 -0.04 3.95 4.01 2b8aA13 SER 83 HB3 0.11 0.10 0.03 -0.04 3.93 4.13 2b8aA13 GLU 84 H 0.11 0.01 -0.41 -0.55 8.60 7.76 2b8aA13 GLU 84 HA 0.10 0.04 0.33 -0.75 4.29 4.00 2b8aA13 GLU 84 HB2 0.09 -0.10 0.09 -0.04 2.09 2.13 2b8aA13 GLU 84 HB3 0.17 0.19 0.05 -0.04 1.99 2.36 2b8aA13 GLU 84 HG2 0.12 -0.02 0.05 -0.04 2.34 2.46 2b8aA13 GLU 84 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.34 2b8aA13 GLY 85 H 0.07 0.46 -0.58 -0.55 8.43 7.84 2b8aA13 GLY 85 HA2 0.26 -0.15 0.42 -0.51 4.01 4.02 2b8aA13 GLY 85 HA3 0.15 0.19 0.11 -0.51 4.01 3.95 2b8aA13 LEU 86 H -0.02 0.40 -0.10 -0.55 8.37 8.10 2b8aA13 LEU 86 HA -0.01 0.04 0.38 -0.75 4.35 4.00 2b8aA13 LEU 86 HB2 0.11 0.11 0.16 -0.04 1.64 1.97 2b8aA13 LEU 86 HB3 0.10 -0.01 -0.01 -0.04 1.64 1.68 2b8aA13 LEU 86 HG -0.10 0.06 -0.01 -0.04 1.64 1.55 2b8aA13 LEU 86 HD13 0.24 -0.01 -0.17 -0.04 0.93 0.95 2b8aA13 LEU 86 HD23 0.16 0.01 -0.04 -0.04 0.89 0.99 2b8aA13 TRP 87 H 0.24 0.37 -0.21 -0.55 7.97 7.82 2b8aA13 TRP 87 HA -0.04 0.06 0.38 -0.75 4.62 4.26 2b8aA13 TRP 87 HB2 -0.00 -0.02 0.06 -0.04 3.23 3.22 2b8aA13 TRP 87 HB3 -0.00 0.14 0.11 -0.04 3.23 3.43 2b8aA13 TRP 87 HD1 -0.00 -0.00 0.00 -0.04 7.22 7.17 2b8aA13 TRP 87 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.16 2b8aA13 TRP 87 HE3 0.00 0.06 -0.24 -0.04 7.59 7.37 2b8aA13 TRP 87 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 2b8aA13 TRP 87 HZ3 0.05 0.03 -0.05 -0.04 7.13 7.11 2b8aA13 TRP 87 HH2 0.02 0.03 -0.06 -0.04 7.19 7.14 2b8aA13 GLU 88 H 0.26 0.32 -0.22 -0.55 8.60 8.42 2b8aA13 GLU 88 HA -0.10 0.01 0.43 -0.75 4.29 3.88 2b8aA13 GLU 88 HB2 0.04 0.02 0.25 -0.04 2.09 2.35 2b8aA13 GLU 88 HB3 -0.07 0.13 0.01 -0.04 1.99 2.02 2b8aA13 GLU 88 HG2 0.63 0.06 0.10 -0.04 2.34 3.09 2b8aA13 GLU 88 HG3 0.50 -0.16 0.07 -0.04 2.34 2.71 2b8aA13 ILE 89 H -0.72 0.59 -0.07 -0.55 8.25 7.50 2b8aA13 ILE 89 HA -1.39 0.02 0.24 -0.75 4.18 2.31 2b8aA13 ILE 89 HB -0.75 0.01 0.06 -0.04 1.89 1.16 2b8aA13 ILE 89 HG12 -1.18 -0.05 -0.06 -0.04 1.49 0.16 2b8aA13 ILE 89 HG13 -0.54 0.01 0.12 -0.04 1.21 0.76 2b8aA13 ILE 89 HG23 -0.34 -0.00 0.00 -0.04 0.93 0.55 2b8aA13 ILE 89 HD13 -0.40 -0.03 -0.02 -0.04 0.88 0.39 2b8aA13 GLU 90 H -0.44 0.15 -0.83 -0.55 8.60 6.93 2b8aA13 GLU 90 HA -0.25 0.12 0.79 -0.75 4.29 4.20 2b8aA13 GLU 90 HB2 -0.22 0.16 0.07 -0.04 2.09 2.07 2b8aA13 GLU 90 HB3 -0.30 -0.01 -0.04 -0.04 1.99 1.59 2b8aA13 GLU 90 HG2 -0.08 -0.01 -0.04 -0.04 2.34 2.17 2b8aA13 GLU 90 HG3 -0.06 -0.04 -0.03 -0.04 2.34 2.17 2b8aA13 ASN 91 H -0.79 0.81 0.22 -0.55 8.53 8.22 2b8aA13 ASN 91 HA -0.51 0.05 0.63 -0.75 4.76 4.17 2b8aA13 ASN 91 HB2 -2.82 0.17 0.12 -0.04 2.88 0.31 2b8aA13 ASN 91 HB3 -1.44 -0.06 -0.01 -0.04 2.79 1.24 2b8aA13 ASN 91 HD21 -0.69 -0.05 -0.15 -0.04 7.03 6.11 2b8aA13 ASN 91 HD22 -0.39 -0.05 -0.02 -0.04 7.74 7.23 2b8aA13 ASN 92 H -0.52 0.65 0.02 -0.55 8.53 8.14 2b8aA13 ASN 92 HA -0.14 0.11 0.59 -0.75 4.76 4.56 2b8aA13 ASN 92 HB2 -0.07 0.05 -0.26 -0.04 2.88 2.56 2b8aA13 ASN 92 HB3 0.06 -0.07 0.16 -0.04 2.79 2.90 2b8aA13 ASN 92 HD21 0.17 -0.01 -0.01 -0.04 7.03 7.14 2b8aA13 ASN 92 HD22 0.09 0.02 -0.06 -0.04 7.74 7.74 2b8aA13 PRO 93 HA -0.01 0.07 0.40 -0.51 4.44 4.38 2b8aA13 PRO 93 HB2 0.04 0.01 0.04 -0.04 2.28 2.32 2b8aA13 PRO 93 HB3 -0.14 0.21 0.13 -0.04 2.02 2.18 2b8aA13 PRO 93 HG2 -0.04 -0.02 -0.01 -0.04 2.03 1.92 2b8aA13 PRO 93 HG3 -0.09 0.07 0.03 -0.04 2.03 1.99 2b8aA13 PRO 93 HD2 -0.09 0.04 0.08 -0.04 3.68 3.67 2b8aA13 PRO 93 HD3 -0.19 0.26 -0.21 -0.04 3.65 3.46 2b8aA13 THR 94 H 0.03 0.08 -0.32 -0.55 8.28 7.53 2b8aA13 THR 94 HA 0.02 0.24 0.79 -0.75 4.39 4.68 2b8aA13 THR 94 HB -0.02 0.00 0.12 -0.04 4.32 4.38 2b8aA13 THR 94 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2b8aA13 VAL 95 H 0.18 0.19 -0.48 -0.55 8.24 7.58 2b8aA13 VAL 95 HA 0.09 0.01 0.38 -0.75 4.13 3.86 2b8aA13 VAL 95 HB 0.20 -0.01 0.07 -0.04 2.12 2.34 2b8aA13 VAL 95 HG13 0.34 0.05 -0.10 -0.04 0.97 1.22 2b8aA13 VAL 95 HG23 0.33 0.01 -0.03 -0.04 0.95 1.23 2b8aA13 LYS 96 H 0.09 0.14 0.18 -0.55 8.42 8.29 2b8aA13 LYS 96 HA -0.28 0.16 0.78 -0.75 4.32 4.23 2b8aA13 LYS 96 HB2 -0.04 -0.04 0.03 -0.04 1.87 1.78 2b8aA13 LYS 96 HB3 -0.09 0.08 0.09 -0.04 1.79 1.83 2b8aA13 LYS 96 HG2 -0.39 0.08 -0.08 -0.04 1.46 1.03 2b8aA13 LYS 96 HG3 -0.14 0.10 -0.23 -0.04 1.46 1.15 2b8aA13 LYS 96 HD2 -0.10 -0.03 -0.03 -0.04 1.69 1.48 2b8aA13 LYS 96 HD3 -0.13 0.02 0.01 -0.04 1.68 1.54 2b8aA13 LYS 96 HE2 -0.23 0.03 -0.03 -0.04 2.99 2.72 2b8aA13 LYS 96 HE3 -0.14 -0.05 -0.01 -0.04 2.99 2.74 2b8aA13 ALA 97 H 0.04 0.15 0.16 -0.55 8.40 8.20 2b8aA13 ALA 97 HA 0.19 0.17 0.92 -0.75 4.34 4.88 2b8aA13 ALA 97 HB3 0.30 0.00 0.06 -0.04 1.41 1.74 2b8aA13 SER 98 H 0.07 0.07 0.11 -0.55 8.46 8.16 2b8aA13 SER 98 HA 0.05 -0.03 0.40 -0.75 4.49 4.15 2b8aA13 SER 98 HB2 0.05 0.19 -0.28 -0.04 3.95 3.87 2b8aA13 SER 98 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93 2b8aA13 GLY 99 H 0.07 0.06 0.05 -0.55 8.43 8.06 2b8aA13 GLY 99 HA2 0.05 -0.02 0.37 -0.51 4.01 3.90 2b8aA13 GLY 99 HA3 0.01 0.20 0.56 -0.51 4.01 4.27 2b8aA13 TYR 100 H 0.11 0.25 0.18 -0.55 8.29 8.28 2b8aA13 TYR 100 HA 0.01 0.21 0.80 -0.75 4.56 4.82 2b8aA13 TYR 100 HB2 0.01 -0.05 -0.11 -0.04 3.06 2.86 2b8aA13 TYR 100 HB3 0.00 -0.04 -0.06 -0.04 2.98 2.84 2b8aA13 TYR 100 HD2 0.01 -0.08 -0.05 -0.04 7.15 6.99 2b8aA13 TYR 100 HE2 0.00 0.19 -0.09 -0.04 6.85 6.91 2b8aA13 GLN 101 H 0.18 0.30 0.12 -0.55 8.47 8.53 2b8aA13 GLN 101 HA 0.09 0.11 0.84 -0.75 4.36 4.65 2b8aA13 GLN 101 HB2 0.02 -0.01 -0.07 -0.04 2.15 2.06 2b8aA13 GLN 101 HB3 0.04 0.05 -0.03 -0.04 2.02 2.04 2b8aA13 GLN 101 HG2 0.04 -0.03 0.12 -0.04 2.40 2.49 2b8aA13 GLN 101 HG3 0.03 0.05 -0.10 -0.04 2.39 2.33 2b8aA13 GLN 101 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2b8aA13 GLN 101 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2b8aA13 SER 102 H 0.07 0.16 0.11 -0.55 8.46 8.25 2b8aA13 SER 102 HA 0.04 -0.02 0.34 -0.75 4.49 4.10 2b8aA13 SER 102 HB2 0.06 0.30 0.29 -0.04 3.95 4.57 2b8aA13 SER 102 HB3 0.04 -0.05 0.15 -0.04 3.93 4.02 2b8aA13 SER 103 H 0.16 -0.13 -0.65 -0.55 8.46 7.29 2b8aA13 SER 103 HA -0.18 -0.03 0.25 -0.75 4.49 3.77 2b8aA13 SER 103 HB2 -0.03 0.15 -0.34 -0.04 3.95 3.69 2b8aA13 SER 103 HB3 -0.10 -0.11 0.11 -0.04 3.93 3.79 2b8aA13 GLN 104 H -0.12 0.00 0.11 -0.55 8.47 7.91 2b8aA13 GLN 104 HA 0.02 -0.03 0.35 -0.75 4.36 3.94 2b8aA13 GLN 104 HB2 0.03 0.33 -0.26 -0.04 2.15 2.21 2b8aA13 GLN 104 HB3 0.03 -0.27 0.14 -0.04 2.02 1.87 2b8aA13 GLN 104 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.36 2b8aA13 GLN 104 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.31 2b8aA13 GLN 104 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 2b8aA13 GLN 104 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 2b8aA13 LYS 105 H 0.05 -0.15 0.16 -0.55 8.42 7.92 2b8aA13 LYS 105 HA 0.07 0.24 0.55 -0.75 4.32 4.43 2b8aA13 LYS 105 HB2 0.04 0.04 -0.02 -0.04 1.87 1.89 2b8aA13 LYS 105 HB3 0.11 0.14 -0.08 -0.04 1.79 1.92 2b8aA13 LYS 105 HG2 0.06 -0.26 0.06 -0.04 1.46 1.28 2b8aA13 LYS 105 HG3 0.05 0.06 -0.03 -0.04 1.46 1.49 2b8aA13 LYS 105 HD2 0.20 0.07 -0.22 -0.04 1.69 1.70 2b8aA13 LYS 105 HD3 0.09 -0.03 -0.07 -0.04 1.68 1.63 2b8aA13 LYS 105 HE2 0.05 0.04 -0.05 -0.04 2.99 2.99 2b8aA13 LYS 105 HE3 0.09 0.02 -0.05 -0.04 2.99 3.02 2b8aA13 LYS 106 H 0.03 -0.05 0.19 -0.55 8.42 8.05 2b8aA13 LYS 106 HA 0.02 0.16 0.60 -0.75 4.32 4.34 2b8aA13 LYS 106 HB2 0.02 -0.11 0.20 -0.04 1.87 1.94 2b8aA13 LYS 106 HB3 0.01 0.14 0.04 -0.04 1.79 1.94 2b8aA13 LYS 106 HG2 0.01 0.00 0.04 -0.04 1.46 1.48 2b8aA13 LYS 106 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 2b8aA13 LYS 106 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 2b8aA13 LYS 106 HD3 0.01 0.04 0.09 -0.04 1.68 1.78 2b8aA13 LYS 106 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2b8aA13 LYS 106 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2b8aA13 SER 107 H 0.02 -0.15 0.05 -0.55 8.46 7.82 2b8aA13 SER 107 HA 0.01 -0.01 0.28 -0.75 4.49 4.01 2b8aA13 SER 107 HB2 0.01 -0.07 -0.04 -0.04 3.95 3.81 2b8aA13 SER 107 HB3 0.02 0.02 -0.39 -0.04 3.93 3.54 2b8aA13 CYS 108 H 0.01 0.14 -0.02 -0.55 8.50 8.08 2b8aA13 CYS 108 HA 0.01 0.23 0.91 -0.75 4.58 4.98 2b8aA13 CYS 108 HB2 0.00 -0.04 0.11 -0.04 2.97 3.00 2b8aA13 CYS 108 HB3 0.00 0.02 0.11 -0.04 2.97 3.06 2b8aA13 ALA 109 H 0.01 0.27 -0.06 -0.55 8.40 8.07 2b8aA13 ALA 109 HA 0.00 0.04 0.37 -0.75 4.34 4.00 2b8aA13 ALA 109 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.32 2b8aA13 GLU 110 H 0.00 0.52 0.30 -0.55 8.60 8.88 2b8aA13 GLU 110 HA 0.00 0.03 0.19 -0.75 4.29 3.76 2b8aA13 GLU 110 HB2 0.01 -0.11 -0.28 -0.04 2.09 1.67 2b8aA13 GLU 110 HB3 0.01 0.26 -0.07 -0.04 1.99 2.14 2b8aA13 GLU 110 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 2b8aA13 GLU 110 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33