============================================================================= 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 -10.335 -2.279 -4.715 -99.200 -91.000 PHE 17 1.000 -3.159 6.025 -7.824 -99.200 -91.000 TYR 23 0.840 -1.186 13.597 4.102 -99.200 -91.000 HIS 25 0.900 -7.647 9.696 -5.329 -99.200 -91.000 TRP 26 1.040 1.793 8.338 -1.647 -99.200 -91.000 TRP6 26 1.020 2.328 10.509 -0.894 -99.200 -91.000 TYR 45 0.840 -10.275 -4.377 2.199 -99.200 -91.000 PHE 48 1.000 5.014 -0.558 1.043 -99.200 -91.000 PHE 49 1.000 -0.588 5.033 2.398 -99.200 -91.000 PHE 50 1.000 4.267 0.520 -4.479 -99.200 -91.000 HIS 53 0.900 9.686 1.475 0.459 -99.200 -91.000 PHE 57 1.000 -4.253 -1.699 9.390 -99.200 -91.000 PHE 64 1.000 -10.948 6.397 -4.982 -99.200 -91.000 TYR 66 0.840 -0.969 2.867 -10.600 -99.200 -91.000 PHE 73 1.000 -7.185 9.723 -8.613 -99.200 -91.000 PHE 82 1.000 1.304 11.330 -5.661 -99.200 -91.000 TRP 87 1.040 11.715 3.910 -10.438 -99.200 -91.000 TRP6 87 1.020 12.242 2.231 -8.867 -99.200 -91.000 TYR 100 0.840 16.220 -7.518 10.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8aA7 MET 1 HA 0.00 -0.02 0.21 -0.75 4.52 3.95 2b8aA7 MET 1 HB2 0.00 0.00 0.06 -0.04 2.15 2.18 2b8aA7 MET 1 HB3 0.00 -0.14 0.12 -0.04 2.03 1.97 2b8aA7 MET 1 HG2 0.00 0.03 -0.17 -0.04 2.63 2.45 2b8aA7 MET 1 HG3 0.00 -0.00 -0.00 -0.04 2.56 2.52 2b8aA7 MET 1 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 2b8aA7 SER 2 H 0.00 0.08 0.13 -0.55 8.46 8.13 2b8aA7 SER 2 HA -0.00 0.19 0.91 -0.75 4.49 4.83 2b8aA7 SER 2 HB2 0.00 0.03 -0.07 -0.04 3.95 3.87 2b8aA7 SER 2 HB3 0.00 -0.07 0.10 -0.04 3.93 3.92 2b8aA7 ARG 3 H 0.00 0.03 0.20 -0.55 8.46 8.13 2b8aA7 ARG 3 HA -0.00 0.23 0.91 -0.75 4.34 4.73 2b8aA7 ARG 3 HB2 0.00 -0.05 0.07 -0.04 1.90 1.89 2b8aA7 ARG 3 HB3 0.00 0.09 0.18 -0.04 1.80 2.03 2b8aA7 ARG 3 HG2 -0.00 0.11 -0.05 -0.04 1.67 1.69 2b8aA7 ARG 3 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2b8aA7 ARG 3 HD2 -0.00 0.01 0.06 -0.04 3.22 3.25 2b8aA7 ARG 3 HD3 -0.01 -0.16 0.16 -0.04 3.22 3.17 2b8aA7 SER 4 H -0.00 0.10 0.16 -0.55 8.46 8.17 2b8aA7 SER 4 HA -0.00 0.21 0.83 -0.75 4.49 4.77 2b8aA7 SER 4 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 2b8aA7 SER 4 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 2b8aA7 ASN 5 H -0.00 -0.02 0.14 -0.55 8.53 8.10 2b8aA7 ASN 5 HA 0.01 0.22 0.80 -0.75 4.76 5.04 2b8aA7 ASN 5 HB2 0.01 0.03 -0.15 -0.04 2.88 2.73 2b8aA7 ASN 5 HB3 0.01 -0.05 0.09 -0.04 2.79 2.80 2b8aA7 ASN 5 HD21 0.02 -0.01 -0.13 -0.04 7.03 6.87 2b8aA7 ASN 5 HD22 0.02 0.00 -0.02 -0.04 7.74 7.71 2b8aA7 ARG 6 H 0.01 0.12 0.15 -0.55 8.46 8.19 2b8aA7 ARG 6 HA 0.01 0.28 0.88 -0.75 4.34 4.75 2b8aA7 ARG 6 HB2 0.01 -0.00 0.09 -0.04 1.90 1.96 2b8aA7 ARG 6 HB3 0.02 0.03 0.20 -0.04 1.80 2.01 2b8aA7 ARG 6 HG2 0.02 -0.11 -0.34 -0.04 1.67 1.20 2b8aA7 ARG 6 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 2b8aA7 ARG 6 HD2 0.03 0.11 0.01 -0.04 3.22 3.33 2b8aA7 ARG 6 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 2b8aA7 GLN 7 H -0.01 -0.02 -0.11 -0.55 8.47 7.78 2b8aA7 GLN 7 HA -0.01 0.23 0.98 -0.75 4.36 4.80 2b8aA7 GLN 7 HB2 -0.00 -0.08 -0.00 -0.04 2.15 2.02 2b8aA7 GLN 7 HB3 -0.01 0.00 0.16 -0.04 2.02 2.12 2b8aA7 GLN 7 HG2 -0.01 0.00 -0.01 -0.04 2.40 2.34 2b8aA7 GLN 7 HG3 -0.01 0.08 0.02 -0.04 2.39 2.44 2b8aA7 GLN 7 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 2b8aA7 GLN 7 HE22 0.01 -0.00 0.00 -0.04 7.69 7.65 2b8aA7 LYS 8 H -0.04 0.27 0.09 -0.55 8.42 8.18 2b8aA7 LYS 8 HA -0.11 0.18 0.75 -0.75 4.32 4.39 2b8aA7 LYS 8 HB2 -0.35 -0.03 0.04 -0.04 1.87 1.50 2b8aA7 LYS 8 HB3 -0.12 0.04 -0.16 -0.04 1.79 1.52 2b8aA7 LYS 8 HG2 -0.05 -0.03 -0.24 -0.04 1.46 1.09 2b8aA7 LYS 8 HG3 -0.11 0.00 -0.18 -0.04 1.46 1.13 2b8aA7 LYS 8 HD2 0.03 0.02 -0.15 -0.04 1.69 1.54 2b8aA7 LYS 8 HD3 -0.14 -0.03 -0.11 -0.04 1.68 1.36 2b8aA7 LYS 8 HE2 0.10 0.00 -0.02 -0.04 2.99 3.03 2b8aA7 LYS 8 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 2b8aA7 GLU 9 H -0.33 0.25 0.14 -0.55 8.60 8.11 2b8aA7 GLU 9 HA -0.16 0.10 0.64 -0.75 4.29 4.11 2b8aA7 GLU 9 HB2 -0.09 -0.05 -0.12 -0.04 2.09 1.79 2b8aA7 GLU 9 HB3 -0.05 0.07 -0.09 -0.04 1.99 1.87 2b8aA7 GLU 9 HG2 0.03 -0.01 0.11 -0.04 2.34 2.42 2b8aA7 GLU 9 HG3 -0.03 0.16 -0.16 -0.04 2.34 2.27 2b8aA7 TYR 10 H -0.06 0.18 0.13 -0.55 8.29 7.98 2b8aA7 TYR 10 HA -0.06 0.20 0.90 -0.75 4.56 4.84 2b8aA7 TYR 10 HB2 -0.35 -0.00 -0.05 -0.04 3.06 2.62 2b8aA7 TYR 10 HB3 -0.13 0.01 -0.00 -0.04 2.98 2.82 2b8aA7 TYR 10 HD2 -0.17 -0.01 -0.11 -0.04 7.15 6.82 2b8aA7 TYR 10 HE2 -0.05 0.03 -0.18 -0.04 6.85 6.61 2b8aA7 LYS 11 H 0.09 0.18 0.15 -0.55 8.42 8.29 2b8aA7 LYS 11 HA 0.07 0.19 0.78 -0.75 4.32 4.60 2b8aA7 LYS 11 HB2 0.03 0.01 -0.05 -0.04 1.87 1.81 2b8aA7 LYS 11 HB3 0.03 0.03 0.04 -0.04 1.79 1.85 2b8aA7 LYS 11 HG2 0.03 0.04 -0.79 -0.04 1.46 0.70 2b8aA7 LYS 11 HG3 0.01 0.01 -0.17 -0.04 1.46 1.27 2b8aA7 LYS 11 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 2b8aA7 LYS 11 HD3 0.04 0.06 -0.04 -0.04 1.68 1.70 2b8aA7 LYS 11 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 2b8aA7 LYS 11 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2b8aA7 CYS 12 H 0.03 0.13 0.05 -0.55 8.50 8.17 2b8aA7 CYS 12 HA -0.00 0.04 0.24 -0.75 4.58 4.10 2b8aA7 CYS 12 HB2 0.01 -0.06 0.03 -0.04 2.97 2.91 2b8aA7 CYS 12 HB3 -0.01 0.02 0.03 -0.04 2.97 2.97 2b8aA7 GLY 13 H -0.02 0.74 0.45 -0.55 8.43 9.05 2b8aA7 GLY 13 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 2b8aA7 GLY 13 HA3 -0.01 0.15 0.84 -0.51 4.01 4.49 2b8aA7 ASP 14 H 0.01 0.46 0.02 -0.55 8.40 8.35 2b8aA7 ASP 14 HA 0.03 0.06 0.55 -0.75 4.63 4.52 2b8aA7 ASP 14 HB2 0.07 0.23 0.24 -0.04 2.71 3.21 2b8aA7 ASP 14 HB3 0.10 -0.04 -0.05 -0.04 2.70 2.67 2b8aA7 LEU 15 H 0.03 0.11 0.27 -0.55 8.37 8.22 2b8aA7 LEU 15 HA -0.05 0.27 1.02 -0.75 4.35 4.84 2b8aA7 LEU 15 HB2 -0.03 -0.16 0.27 -0.04 1.64 1.68 2b8aA7 LEU 15 HB3 -0.31 0.07 0.14 -0.04 1.64 1.50 2b8aA7 LEU 15 HG -0.03 -0.01 0.16 -0.04 1.64 1.71 2b8aA7 LEU 15 HD13 -0.17 0.02 0.09 -0.04 0.93 0.83 2b8aA7 LEU 15 HD23 0.01 0.06 0.02 -0.04 0.89 0.94 2b8aA7 VAL 16 H -0.07 0.67 0.37 -0.55 8.24 8.67 2b8aA7 VAL 16 HA 0.07 -0.04 1.02 -0.75 4.13 4.42 2b8aA7 VAL 16 HB -0.08 -0.01 0.12 -0.04 2.12 2.11 2b8aA7 VAL 16 HG13 -0.20 0.02 -0.37 -0.04 0.97 0.37 2b8aA7 VAL 16 HG23 -0.17 0.00 -0.27 -0.04 0.95 0.47 2b8aA7 PHE 17 H 0.35 0.45 0.25 -0.55 8.34 8.84 2b8aA7 PHE 17 HA 0.31 0.28 0.83 -0.75 4.62 5.29 2b8aA7 PHE 17 HB2 0.46 -0.06 -0.09 -0.04 3.15 3.42 2b8aA7 PHE 17 HB3 0.36 0.00 -0.22 -0.04 3.06 3.16 2b8aA7 PHE 17 HD2 0.34 0.01 -0.66 -0.04 7.28 6.92 2b8aA7 PHE 17 HE2 0.00 0.03 -0.29 -0.04 7.38 7.09 2b8aA7 PHE 17 HZ 0.21 0.02 -0.20 -0.04 7.32 7.32 2b8aA7 ALA 18 H 0.51 0.50 0.17 -0.55 8.40 9.02 2b8aA7 ALA 18 HA 0.30 0.53 1.07 -0.75 4.34 5.48 2b8aA7 ALA 18 HB3 0.38 -0.01 -0.10 -0.04 1.41 1.64 2b8aA7 LYS 19 H 0.20 0.55 0.23 -0.55 8.42 8.84 2b8aA7 LYS 19 HA -0.17 0.10 0.64 -0.75 4.32 4.14 2b8aA7 LYS 19 HB2 -0.37 0.01 -0.00 -0.04 1.87 1.47 2b8aA7 LYS 19 HB3 0.04 -0.03 0.09 -0.04 1.79 1.85 2b8aA7 LYS 19 HG2 -0.15 -0.02 -0.06 -0.04 1.46 1.19 2b8aA7 LYS 19 HG3 -0.13 0.06 -0.16 -0.04 1.46 1.19 2b8aA7 LYS 19 HD2 -0.73 -0.02 -0.05 -0.04 1.69 0.84 2b8aA7 LYS 19 HD3 -0.95 -0.02 -0.03 -0.04 1.68 0.64 2b8aA7 LYS 19 HE2 -0.14 0.31 0.12 -0.04 2.99 3.23 2b8aA7 LYS 19 HE3 -0.21 -0.15 0.09 -0.04 2.99 2.69 2b8aA7 MET 20 H 0.01 0.36 0.10 -0.55 8.47 8.39 2b8aA7 MET 20 HA 0.06 0.15 0.87 -0.75 4.52 4.84 2b8aA7 MET 20 HB2 0.25 0.03 -0.08 -0.04 2.15 2.30 2b8aA7 MET 20 HB3 0.17 0.02 -0.08 -0.04 2.03 2.10 2b8aA7 MET 20 HG2 0.13 0.09 -0.57 -0.04 2.63 2.24 2b8aA7 MET 20 HG3 -0.05 0.04 -0.26 -0.04 2.56 2.25 2b8aA7 MET 20 HE3 -0.10 -0.00 -0.14 -0.04 2.10 1.82 2b8aA7 LYS 21 H -0.02 0.16 0.10 -0.55 8.42 8.11 2b8aA7 LYS 21 HA -0.09 0.04 0.49 -0.75 4.32 4.00 2b8aA7 LYS 21 HB2 -0.08 0.03 0.05 -0.04 1.87 1.82 2b8aA7 LYS 21 HB3 -0.04 0.01 0.11 -0.04 1.79 1.84 2b8aA7 LYS 21 HG2 -0.01 0.01 0.13 -0.04 1.46 1.54 2b8aA7 LYS 21 HG3 -0.08 -0.00 0.21 -0.04 1.46 1.55 2b8aA7 LYS 21 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 2b8aA7 LYS 21 HD3 -0.03 0.00 0.04 -0.04 1.68 1.65 2b8aA7 LYS 21 HE2 0.00 0.00 0.04 -0.04 2.99 2.99 2b8aA7 LYS 21 HE3 0.00 0.00 0.05 -0.04 2.99 3.00 2b8aA7 GLY 22 H -0.18 0.21 0.29 -0.55 8.43 8.20 2b8aA7 GLY 22 HA2 -0.25 -0.03 0.34 -0.51 4.01 3.56 2b8aA7 GLY 22 HA3 -0.63 0.20 0.87 -0.51 4.01 3.94 2b8aA7 TYR 23 H -0.21 0.49 -0.01 -0.55 8.29 8.01 2b8aA7 TYR 23 HA 0.06 0.12 0.78 -0.75 4.56 4.77 2b8aA7 TYR 23 HB2 0.10 0.01 -0.08 -0.04 3.06 3.04 2b8aA7 TYR 23 HB3 0.31 -0.00 0.07 -0.04 2.98 3.32 2b8aA7 TYR 23 HD2 -0.01 -0.00 -0.14 -0.04 7.15 6.96 2b8aA7 TYR 23 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.66 2b8aA7 PRO 24 HA -0.07 0.09 0.57 -0.51 4.44 4.52 2b8aA7 PRO 24 HB2 -0.14 0.13 0.04 -0.04 2.28 2.27 2b8aA7 PRO 24 HB3 -0.10 0.00 0.08 -0.04 2.02 1.96 2b8aA7 PRO 24 HG2 -0.24 0.11 -0.07 -0.04 2.03 1.79 2b8aA7 PRO 24 HG3 -0.26 -0.04 0.07 -0.04 2.03 1.75 2b8aA7 PRO 24 HD2 0.39 0.10 0.17 -0.04 3.68 4.29 2b8aA7 PRO 24 HD3 0.12 0.10 0.20 -0.04 3.65 4.03 2b8aA7 HIS 25 H -0.13 0.08 0.09 -0.55 8.41 7.90 2b8aA7 HIS 25 HA -0.04 0.11 0.14 -0.75 4.63 4.08 2b8aA7 HIS 25 HB2 -0.94 0.02 0.11 -0.04 3.26 2.41 2b8aA7 HIS 25 HB3 -0.62 -0.03 -0.15 -0.04 3.20 2.35 2b8aA7 HIS 25 HD2 -0.89 -0.03 0.06 -0.04 6.97 6.07 2b8aA7 HIS 25 HE1 -1.70 0.04 -0.11 -0.04 7.75 5.93 2b8aA7 TRP 26 H 0.42 0.47 0.29 -0.55 7.97 8.60 2b8aA7 TRP 26 HA 0.08 0.19 0.82 -0.75 4.62 4.96 2b8aA7 TRP 26 HB2 -0.03 0.11 0.10 -0.04 3.23 3.36 2b8aA7 TRP 26 HB3 0.05 -0.08 0.03 -0.04 3.23 3.19 2b8aA7 TRP 26 HD1 0.03 0.17 -0.09 -0.04 7.22 7.28 2b8aA7 TRP 26 HE1 -0.09 0.13 -0.04 -0.04 10.20 10.16 2b8aA7 TRP 26 HE3 0.06 0.12 -0.06 -0.04 7.59 7.68 2b8aA7 TRP 26 HZ2 -0.02 -0.03 -0.51 -0.04 7.44 6.84 2b8aA7 TRP 26 HZ3 -0.01 -0.04 -0.04 -0.04 7.13 7.01 2b8aA7 TRP 26 HH2 0.01 0.19 -0.18 -0.04 7.19 7.17 2b8aA7 PRO 27 HA 0.07 0.02 0.38 -0.51 4.44 4.40 2b8aA7 PRO 27 HB2 0.26 0.02 -0.01 -0.04 2.28 2.51 2b8aA7 PRO 27 HB3 0.32 0.03 0.01 -0.04 2.02 2.34 2b8aA7 PRO 27 HG2 0.01 -0.07 0.05 -0.04 2.03 1.98 2b8aA7 PRO 27 HG3 -0.18 0.02 -0.10 -0.04 2.03 1.73 2b8aA7 PRO 27 HD2 -1.27 0.05 0.23 -0.04 3.68 2.65 2b8aA7 PRO 27 HD3 -0.21 0.26 0.14 -0.04 3.65 3.80 2b8aA7 ALA 28 H 0.03 0.55 0.51 -0.55 8.40 8.94 2b8aA7 ALA 28 HA -0.13 0.25 1.02 -0.75 4.34 4.72 2b8aA7 ALA 28 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.29 2b8aA7 ARG 29 H -0.21 0.29 0.39 -0.55 8.46 8.38 2b8aA7 ARG 29 HA -0.06 0.24 1.01 -0.75 4.34 4.77 2b8aA7 ARG 29 HB2 0.03 0.03 -0.13 -0.04 1.90 1.79 2b8aA7 ARG 29 HB3 -0.10 -0.02 0.00 -0.04 1.80 1.64 2b8aA7 ARG 29 HG2 -0.03 -0.16 -0.08 -0.04 1.67 1.36 2b8aA7 ARG 29 HG3 0.01 0.06 -0.34 -0.04 1.67 1.36 2b8aA7 ARG 29 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 2b8aA7 ARG 29 HD3 0.07 0.22 0.03 -0.04 3.22 3.50 2b8aA7 ILE 30 H -0.06 0.54 0.22 -0.55 8.25 8.40 2b8aA7 ILE 30 HA -0.09 0.13 0.65 -0.75 4.18 4.11 2b8aA7 ILE 30 HB -0.02 -0.07 0.14 -0.04 1.89 1.90 2b8aA7 ILE 30 HG12 -0.08 0.17 0.05 -0.04 1.49 1.59 2b8aA7 ILE 30 HG13 -0.03 -0.06 -0.11 -0.04 1.21 0.96 2b8aA7 ILE 30 HG23 0.02 -0.01 -0.30 -0.04 0.93 0.60 2b8aA7 ILE 30 HD13 -0.22 0.00 -0.23 -0.04 0.88 0.39 2b8aA7 ASP 31 H -0.11 0.59 0.45 -0.55 8.40 8.78 2b8aA7 ASP 31 HA -0.09 0.16 0.92 -0.75 4.63 4.87 2b8aA7 ASP 31 HB2 -0.16 0.01 -0.01 -0.04 2.71 2.51 2b8aA7 ASP 31 HB3 -0.17 0.01 -0.04 -0.04 2.70 2.46 2b8aA7 GLU 32 H -0.07 0.25 0.25 -0.55 8.60 8.47 2b8aA7 GLU 32 HA -0.03 0.11 0.56 -0.75 4.29 4.17 2b8aA7 GLU 32 HB2 -0.12 0.00 -0.31 -0.04 2.09 1.62 2b8aA7 GLU 32 HB3 -0.09 -0.04 -0.07 -0.04 1.99 1.75 2b8aA7 GLU 32 HG2 -0.04 0.09 0.23 -0.04 2.34 2.58 2b8aA7 GLU 32 HG3 -0.05 0.01 0.00 -0.04 2.34 2.26 2b8aA7 MET 33 H -0.00 0.29 0.18 -0.55 8.47 8.39 2b8aA7 MET 33 HA -0.03 0.11 0.67 -0.75 4.52 4.51 2b8aA7 MET 33 HB2 0.06 0.13 0.03 -0.04 2.15 2.34 2b8aA7 MET 33 HB3 0.26 0.01 -0.13 -0.04 2.03 2.13 2b8aA7 MET 33 HG2 0.06 -0.12 -0.16 -0.04 2.63 2.36 2b8aA7 MET 33 HG3 0.04 0.05 -0.11 -0.04 2.56 2.49 2b8aA7 MET 33 HE3 0.25 0.07 -0.05 -0.04 2.10 2.33 2b8aA7 PRO 34 HA -0.02 0.08 0.49 -0.51 4.44 4.47 2b8aA7 PRO 34 HB2 -0.06 -0.14 -0.14 -0.04 2.28 1.90 2b8aA7 PRO 34 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 2b8aA7 PRO 34 HG2 -0.18 0.07 -0.12 -0.04 2.03 1.77 2b8aA7 PRO 34 HG3 -0.20 -0.01 -0.05 -0.04 2.03 1.73 2b8aA7 PRO 34 HD2 -0.35 0.12 0.11 -0.04 3.68 3.51 2b8aA7 PRO 34 HD3 -0.24 0.29 0.11 -0.04 3.65 3.77 2b8aA7 GLU 35 H -0.02 0.04 0.13 -0.55 8.60 8.21 2b8aA7 GLU 35 HA -0.00 0.23 0.61 -0.75 4.29 4.37 2b8aA7 GLU 35 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 2b8aA7 GLU 35 HB3 -0.01 -0.12 0.08 -0.04 1.99 1.90 2b8aA7 GLU 35 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 2b8aA7 GLU 35 HG3 -0.00 0.05 0.09 -0.04 2.34 2.44 2b8aA7 ALA 36 H -0.02 -0.20 0.03 -0.55 8.40 7.67 2b8aA7 ALA 36 HA -0.01 0.20 0.43 -0.75 4.34 4.21 2b8aA7 ALA 36 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.29 2b8aA7 ALA 37 H -0.02 -0.11 0.20 -0.55 8.40 7.93 2b8aA7 ALA 37 HA -0.02 0.28 0.63 -0.75 4.34 4.48 2b8aA7 ALA 37 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2b8aA7 VAL 38 H -0.01 0.13 0.21 -0.55 8.24 8.02 2b8aA7 VAL 38 HA -0.01 0.11 0.35 -0.75 4.13 3.82 2b8aA7 VAL 38 HB -0.01 0.13 0.18 -0.04 2.12 2.38 2b8aA7 VAL 38 HG13 -0.01 -0.06 0.05 -0.04 0.97 0.91 2b8aA7 VAL 38 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 2b8aA7 LYS 39 H -0.01 -0.07 -0.66 -0.55 8.42 7.12 2b8aA7 LYS 39 HA -0.02 0.01 0.22 -0.75 4.32 3.78 2b8aA7 LYS 39 HB2 -0.01 0.13 0.09 -0.04 1.87 2.03 2b8aA7 LYS 39 HB3 -0.01 0.03 0.10 -0.04 1.79 1.86 2b8aA7 LYS 39 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 2b8aA7 LYS 39 HG3 -0.01 -0.20 -0.13 -0.04 1.46 1.07 2b8aA7 LYS 39 HD2 -0.01 0.08 -0.08 -0.04 1.69 1.63 2b8aA7 LYS 39 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 2b8aA7 LYS 39 HE2 -0.01 -0.20 -0.15 -0.04 2.99 2.60 2b8aA7 LYS 39 HE3 -0.01 0.07 -0.09 -0.04 2.99 2.92 2b8aA7 SER 40 H -0.02 0.16 -0.17 -0.55 8.46 7.88 2b8aA7 SER 40 HA -0.04 0.04 0.35 -0.75 4.49 4.09 2b8aA7 SER 40 HB2 -0.05 -0.06 -0.00 -0.04 3.95 3.80 2b8aA7 SER 40 HB3 -0.03 0.25 0.25 -0.04 3.93 4.35 2b8aA7 THR 41 H -0.03 0.30 0.07 -0.55 8.28 8.07 2b8aA7 THR 41 HA -0.04 0.13 0.58 -0.75 4.39 4.32 2b8aA7 THR 41 HB -0.02 0.01 0.06 -0.04 4.32 4.33 2b8aA7 THR 41 HG23 0.02 0.01 -0.04 -0.04 1.22 1.18 2b8aA7 ALA 42 H -0.04 0.30 0.15 -0.55 8.40 8.26 2b8aA7 ALA 42 HA -0.02 0.09 0.41 -0.75 4.34 4.06 2b8aA7 ALA 42 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2b8aA7 ASN 43 H -0.04 0.70 -0.35 -0.55 8.53 8.29 2b8aA7 ASN 43 HA -0.10 0.02 0.24 -0.75 4.76 4.17 2b8aA7 ASN 43 HB2 -0.01 -0.04 -0.31 -0.04 2.88 2.48 2b8aA7 ASN 43 HB3 0.01 0.02 0.28 -0.04 2.79 3.05 2b8aA7 ASN 43 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 2b8aA7 ASN 43 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 2b8aA7 LYS 44 H -0.06 0.04 -0.27 -0.55 8.42 7.58 2b8aA7 LYS 44 HA 0.06 0.21 0.76 -0.75 4.32 4.60 2b8aA7 LYS 44 HB2 0.25 -0.05 -0.19 -0.04 1.87 1.83 2b8aA7 LYS 44 HB3 0.17 0.01 -0.27 -0.04 1.79 1.66 2b8aA7 LYS 44 HG2 0.06 0.12 -0.37 -0.04 1.46 1.23 2b8aA7 LYS 44 HG3 0.02 -0.22 -0.96 -0.04 1.46 0.26 2b8aA7 LYS 44 HD2 0.05 0.05 -0.13 -0.04 1.69 1.62 2b8aA7 LYS 44 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.60 2b8aA7 LYS 44 HE2 -0.01 -0.24 -0.04 -0.04 2.99 2.66 2b8aA7 LYS 44 HE3 -0.07 0.05 -0.09 -0.04 2.99 2.83 2b8aA7 TYR 45 H 0.26 0.69 0.27 -0.55 8.29 8.95 2b8aA7 TYR 45 HA -0.03 0.12 0.79 -0.75 4.56 4.69 2b8aA7 TYR 45 HB2 -0.05 0.03 0.01 -0.04 3.06 3.01 2b8aA7 TYR 45 HB3 -0.07 0.04 0.03 -0.04 2.98 2.94 2b8aA7 TYR 45 HD2 0.02 0.09 0.02 -0.04 7.15 7.23 2b8aA7 TYR 45 HE2 0.05 0.03 -0.03 -0.04 6.85 6.87 2b8aA7 GLN 46 H -0.11 0.55 0.22 -0.55 8.47 8.59 2b8aA7 GLN 46 HA -0.78 0.34 1.00 -0.75 4.36 4.17 2b8aA7 GLN 46 HB2 -0.60 -0.04 -0.02 -0.04 2.15 1.45 2b8aA7 GLN 46 HB3 -0.31 -0.12 0.16 -0.04 2.02 1.71 2b8aA7 GLN 46 HG2 -0.48 0.08 -0.11 -0.04 2.40 1.85 2b8aA7 GLN 46 HG3 -1.49 -0.00 -0.11 -0.04 2.39 0.75 2b8aA7 GLN 46 HE21 -0.19 0.02 -0.15 -0.04 6.97 6.61 2b8aA7 GLN 46 HE22 -0.11 0.01 -0.10 -0.04 7.69 7.45 2b8aA7 VAL 47 H -0.34 0.47 0.27 -0.55 8.24 8.10 2b8aA7 VAL 47 HA -0.21 0.23 0.99 -0.75 4.13 4.39 2b8aA7 VAL 47 HB -0.26 0.01 -0.08 -0.04 2.12 1.75 2b8aA7 VAL 47 HG13 -0.11 -0.03 -0.32 -0.04 0.97 0.47 2b8aA7 VAL 47 HG23 -0.48 0.01 -0.16 -0.04 0.95 0.27 2b8aA7 PHE 48 H -0.20 0.52 0.37 -0.55 8.34 8.48 2b8aA7 PHE 48 HA -0.43 0.24 0.93 -0.75 4.62 4.61 2b8aA7 PHE 48 HB2 -0.30 -0.01 -0.01 -0.04 3.15 2.79 2b8aA7 PHE 48 HB3 -0.45 -0.05 0.14 -0.04 3.06 2.67 2b8aA7 PHE 48 HD2 -0.46 0.02 -0.17 -0.04 7.28 6.63 2b8aA7 PHE 48 HE2 -0.11 0.12 -0.21 -0.04 7.38 7.14 2b8aA7 PHE 48 HZ -0.65 -0.09 -0.14 -0.04 7.32 6.40 2b8aA7 PHE 49 H -0.62 0.90 0.26 -0.55 8.34 8.34 2b8aA7 PHE 49 HA -0.24 0.21 0.76 -0.75 4.62 4.60 2b8aA7 PHE 49 HB2 -0.44 -0.15 0.21 -0.04 3.15 2.72 2b8aA7 PHE 49 HB3 -0.66 0.05 0.03 -0.04 3.06 2.44 2b8aA7 PHE 49 HD2 -0.16 0.01 -0.25 -0.04 7.28 6.84 2b8aA7 PHE 49 HE2 -0.04 -0.02 -0.23 -0.04 7.38 7.06 2b8aA7 PHE 49 HZ -0.02 -0.03 -0.23 -0.04 7.32 7.00 2b8aA7 PHE 50 H -0.03 0.53 0.30 -0.55 8.34 8.59 2b8aA7 PHE 50 HA -0.07 0.06 0.29 -0.75 4.62 4.15 2b8aA7 PHE 50 HB2 0.10 0.13 0.16 -0.04 3.15 3.50 2b8aA7 PHE 50 HB3 0.13 -0.13 0.23 -0.04 3.06 3.25 2b8aA7 PHE 50 HD2 0.11 -0.03 -0.13 -0.04 7.28 7.19 2b8aA7 PHE 50 HE2 0.04 0.02 -0.12 -0.04 7.38 7.28 2b8aA7 PHE 50 HZ 0.02 0.21 0.09 -0.04 7.32 7.59 2b8aA7 GLY 51 H 0.37 0.18 0.03 -0.55 8.43 8.45 2b8aA7 GLY 51 HA2 0.10 0.02 0.15 -0.51 4.01 3.77 2b8aA7 GLY 51 HA3 0.23 0.18 0.30 -0.51 4.01 4.21 2b8aA7 THR 52 H 0.12 0.85 0.06 -0.55 8.28 8.76 2b8aA7 THR 52 HA -0.04 0.11 0.64 -0.75 4.39 4.34 2b8aA7 THR 52 HB -0.11 -0.02 0.04 -0.04 4.32 4.19 2b8aA7 THR 52 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.15 2b8aA7 HIS 53 H -0.06 0.28 -0.19 -0.55 8.41 7.90 2b8aA7 HIS 53 HA -0.77 0.03 0.16 -0.75 4.63 3.30 2b8aA7 HIS 53 HB2 0.10 0.27 -0.19 -0.04 3.26 3.40 2b8aA7 HIS 53 HB3 0.32 -0.09 0.17 -0.04 3.20 3.55 2b8aA7 HIS 53 HD2 0.08 -0.03 -0.19 -0.04 6.97 6.79 2b8aA7 HIS 53 HE1 0.19 -0.00 -0.17 -0.04 7.75 7.73 2b8aA7 GLU 54 H -0.14 0.20 -0.08 -0.55 8.60 8.03 2b8aA7 GLU 54 HA 0.06 0.17 0.66 -0.75 4.29 4.42 2b8aA7 GLU 54 HB2 0.08 -0.04 0.00 -0.04 2.09 2.09 2b8aA7 GLU 54 HB3 0.05 0.02 0.02 -0.04 1.99 2.04 2b8aA7 GLU 54 HG2 -0.05 0.04 -0.08 -0.04 2.34 2.22 2b8aA7 GLU 54 HG3 -0.09 -0.04 -0.28 -0.04 2.34 1.89 2b8aA7 THR 55 H 0.06 0.18 0.19 -0.55 8.28 8.16 2b8aA7 THR 55 HA -0.20 0.32 1.11 -0.75 4.39 4.87 2b8aA7 THR 55 HB -0.02 -0.02 -0.07 -0.04 4.32 4.17 2b8aA7 THR 55 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 2b8aA7 ALA 56 H -0.31 0.54 0.29 -0.55 8.40 8.38 2b8aA7 ALA 56 HA 0.21 0.12 0.60 -0.75 4.34 4.51 2b8aA7 ALA 56 HB3 0.24 0.01 -0.12 -0.04 1.41 1.51 2b8aA7 PHE 57 H 0.33 0.19 0.14 -0.55 8.34 8.45 2b8aA7 PHE 57 HA 0.01 0.45 1.12 -0.75 4.62 5.44 2b8aA7 PHE 57 HB2 0.01 -0.03 0.07 -0.04 3.15 3.16 2b8aA7 PHE 57 HB3 0.01 -0.02 -0.14 -0.04 3.06 2.87 2b8aA7 PHE 57 HD2 -0.01 -0.05 -0.30 -0.04 7.28 6.88 2b8aA7 PHE 57 HE2 -0.03 -0.00 -0.16 -0.04 7.38 7.15 2b8aA7 PHE 57 HZ -0.03 0.00 -0.12 -0.04 7.32 7.13 2b8aA7 LEU 58 H 0.10 0.60 0.29 -0.55 8.37 8.82 2b8aA7 LEU 58 HA 0.14 0.16 0.84 -0.75 4.35 4.73 2b8aA7 LEU 58 HB2 0.09 -0.00 -0.10 -0.04 1.64 1.59 2b8aA7 LEU 58 HB3 0.12 -0.01 0.06 -0.04 1.64 1.76 2b8aA7 LEU 58 HG 0.16 0.04 -0.67 -0.04 1.64 1.13 2b8aA7 LEU 58 HD13 0.26 0.00 -0.24 -0.04 0.93 0.91 2b8aA7 LEU 58 HD23 0.14 0.01 0.03 -0.04 0.89 1.03 2b8aA7 GLY 59 H 0.11 0.11 0.17 -0.55 8.43 8.28 2b8aA7 GLY 59 HA2 0.24 0.24 0.84 -0.51 4.01 4.82 2b8aA7 GLY 59 HA3 0.12 0.06 0.43 -0.51 4.01 4.11 2b8aA7 PRO 60 HA -0.01 0.10 0.39 -0.51 4.44 4.41 2b8aA7 PRO 60 HB2 0.09 0.08 -0.02 -0.04 2.28 2.39 2b8aA7 PRO 60 HB3 0.13 0.02 0.09 -0.04 2.02 2.22 2b8aA7 PRO 60 HG2 0.09 0.02 0.11 -0.04 2.03 2.21 2b8aA7 PRO 60 HG3 0.17 0.09 0.11 -0.04 2.03 2.35 2b8aA7 PRO 60 HD2 0.14 0.12 0.30 -0.04 3.68 4.20 2b8aA7 PRO 60 HD3 0.37 0.19 0.22 -0.04 3.65 4.39 2b8aA7 LYS 61 H 0.04 0.09 -0.20 -0.55 8.42 7.79 2b8aA7 LYS 61 HA -0.07 0.16 0.47 -0.75 4.32 4.12 2b8aA7 LYS 61 HB2 0.04 -0.03 0.01 -0.04 1.87 1.85 2b8aA7 LYS 61 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 2b8aA7 LYS 61 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 2b8aA7 LYS 61 HG3 0.04 0.00 0.06 -0.04 1.46 1.52 2b8aA7 LYS 61 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 2b8aA7 LYS 61 HD3 0.03 0.02 0.03 -0.04 1.68 1.71 2b8aA7 LYS 61 HE2 0.04 0.00 0.03 -0.04 2.99 3.01 2b8aA7 LYS 61 HE3 0.04 -0.01 0.01 -0.04 2.99 3.00 2b8aA7 ASP 62 H 0.02 0.13 -0.43 -0.55 8.40 7.57 2b8aA7 ASP 62 HA 0.22 0.17 0.73 -0.75 4.63 4.99 2b8aA7 ASP 62 HB2 0.10 -0.05 0.10 -0.04 2.71 2.82 2b8aA7 ASP 62 HB3 0.15 -0.02 0.22 -0.04 2.70 3.01 2b8aA7 LEU 63 H -0.17 0.23 -0.51 -0.55 8.37 7.38 2b8aA7 LEU 63 HA 0.16 0.44 1.00 -0.75 4.35 5.20 2b8aA7 LEU 63 HB2 -0.36 0.00 0.03 -0.04 1.64 1.28 2b8aA7 LEU 63 HB3 -0.53 -0.06 -0.10 -0.04 1.64 0.90 2b8aA7 LEU 63 HG -0.05 0.08 -0.33 -0.04 1.64 1.30 2b8aA7 LEU 63 HD13 -0.29 -0.04 -0.29 -0.04 0.93 0.27 2b8aA7 LEU 63 HD23 -0.07 -0.00 -0.28 -0.04 0.89 0.50 2b8aA7 PHE 64 H 0.41 0.31 0.27 -0.55 8.34 8.78 2b8aA7 PHE 64 HA 0.24 0.24 0.80 -0.75 4.62 5.15 2b8aA7 PHE 64 HB2 0.50 -0.09 -0.10 -0.04 3.15 3.42 2b8aA7 PHE 64 HB3 0.32 0.03 0.02 -0.04 3.06 3.38 2b8aA7 PHE 64 HD2 0.27 0.10 -0.21 -0.04 7.28 7.40 2b8aA7 PHE 64 HE2 0.15 -0.04 -0.17 -0.04 7.38 7.29 2b8aA7 PHE 64 HZ 0.15 -0.00 -0.04 -0.04 7.32 7.39 2b8aA7 PRO 65 HA 0.25 0.14 0.54 -0.51 4.44 4.87 2b8aA7 PRO 65 HB2 0.15 -0.15 0.15 -0.04 2.28 2.39 2b8aA7 PRO 65 HB3 0.17 0.08 0.11 -0.04 2.02 2.34 2b8aA7 PRO 65 HG2 0.16 0.07 0.08 -0.04 2.03 2.30 2b8aA7 PRO 65 HG3 0.21 0.08 0.06 -0.04 2.03 2.34 2b8aA7 PRO 65 HD2 0.35 0.10 0.14 -0.04 3.68 4.24 2b8aA7 PRO 65 HD3 0.31 0.23 0.21 -0.04 3.65 4.35 2b8aA7 TYR 66 H 0.20 0.53 0.40 -0.55 8.29 8.87 2b8aA7 TYR 66 HA -0.04 0.06 0.17 -0.75 4.56 3.99 2b8aA7 TYR 66 HB2 -0.36 0.03 -0.30 -0.04 3.06 2.39 2b8aA7 TYR 66 HB3 -0.09 0.02 0.07 -0.04 2.98 2.94 2b8aA7 TYR 66 HD2 -0.91 -0.03 -0.15 -0.04 7.15 6.02 2b8aA7 TYR 66 HE2 0.05 0.02 -0.09 -0.04 6.85 6.79 2b8aA7 GLU 67 H 0.20 0.19 -0.02 -0.55 8.60 8.43 2b8aA7 GLU 67 HA -0.03 0.09 0.34 -0.75 4.29 3.94 2b8aA7 GLU 67 HB2 0.07 -0.04 0.05 -0.04 2.09 2.13 2b8aA7 GLU 67 HB3 0.04 0.05 0.04 -0.04 1.99 2.08 2b8aA7 GLU 67 HG2 0.10 0.06 0.07 -0.04 2.34 2.53 2b8aA7 GLU 67 HG3 0.23 -0.04 0.12 -0.04 2.34 2.61 2b8aA7 GLU 68 H 0.06 0.03 -0.47 -0.55 8.60 7.68 2b8aA7 GLU 68 HA -0.01 0.08 0.48 -0.75 4.29 4.09 2b8aA7 GLU 68 HB2 0.07 -0.09 0.09 -0.04 2.09 2.12 2b8aA7 GLU 68 HB3 0.08 0.10 0.04 -0.04 1.99 2.16 2b8aA7 GLU 68 HG2 0.01 -0.01 0.06 -0.04 2.34 2.37 2b8aA7 GLU 68 HG3 0.05 -0.00 0.02 -0.04 2.34 2.37 2b8aA7 SER 69 H 0.04 0.61 -0.08 -0.55 8.46 8.48 2b8aA7 SER 69 HA -0.33 0.16 0.86 -0.75 4.49 4.43 2b8aA7 SER 69 HB2 0.14 0.06 -0.06 -0.04 3.95 4.04 2b8aA7 SER 69 HB3 -1.43 -0.08 0.11 -0.04 3.93 2.48 2b8aA7 LYS 70 H -0.15 0.32 -0.32 -0.55 8.42 7.71 2b8aA7 LYS 70 HA -0.14 0.01 0.35 -0.75 4.32 3.79 2b8aA7 LYS 70 HB2 -0.40 -0.02 -0.01 -0.04 1.87 1.40 2b8aA7 LYS 70 HB3 -0.57 0.07 -0.02 -0.04 1.79 1.22 2b8aA7 LYS 70 HG2 -0.13 0.27 0.11 -0.04 1.46 1.67 2b8aA7 LYS 70 HG3 -0.11 0.00 -0.10 -0.04 1.46 1.20 2b8aA7 LYS 70 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.56 2b8aA7 LYS 70 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 2b8aA7 LYS 70 HE2 0.01 -0.05 0.04 -0.04 2.99 2.94 2b8aA7 LYS 70 HE3 -0.05 0.08 0.20 -0.04 2.99 3.18 2b8aA7 GLU 71 H -0.15 0.20 -0.19 -0.55 8.60 7.92 2b8aA7 GLU 71 HA -0.08 0.15 0.43 -0.75 4.29 4.03 2b8aA7 GLU 71 HB2 -0.11 0.02 -0.02 -0.04 2.09 1.94 2b8aA7 GLU 71 HB3 -0.08 0.02 0.05 -0.04 1.99 1.94 2b8aA7 GLU 71 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 2b8aA7 GLU 71 HG3 -0.07 0.05 0.04 -0.04 2.34 2.31 2b8aA7 LYS 72 H -0.31 0.03 -0.64 -0.55 8.42 6.95 2b8aA7 LYS 72 HA -0.23 0.12 0.58 -0.75 4.32 4.04 2b8aA7 LYS 72 HB2 -0.50 -0.04 0.08 -0.04 1.87 1.37 2b8aA7 LYS 72 HB3 -1.39 0.03 0.04 -0.04 1.79 0.43 2b8aA7 LYS 72 HG2 -0.26 0.01 0.01 -0.04 1.46 1.19 2b8aA7 LYS 72 HG3 -0.25 -0.01 -0.00 -0.04 1.46 1.15 2b8aA7 LYS 72 HD2 -0.34 -0.00 -0.01 -0.04 1.69 1.30 2b8aA7 LYS 72 HD3 -0.91 -0.00 -0.05 -0.04 1.68 0.67 2b8aA7 LYS 72 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 2b8aA7 LYS 72 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2b8aA7 PHE 73 H -0.54 0.82 0.11 -0.55 8.34 8.17 2b8aA7 PHE 73 HA -0.27 0.14 0.77 -0.75 4.62 4.51 2b8aA7 PHE 73 HB2 -1.40 0.02 -0.06 -0.04 3.15 1.67 2b8aA7 PHE 73 HB3 -0.60 0.04 0.11 -0.04 3.06 2.57 2b8aA7 PHE 73 HD2 -0.51 0.06 -0.21 -0.04 7.28 6.58 2b8aA7 PHE 73 HE2 -0.53 -0.00 -0.10 -0.04 7.38 6.71 2b8aA7 PHE 73 HZ -0.71 0.01 -0.06 -0.04 7.32 6.51 2b8aA7 GLY 74 H -0.08 0.28 -0.25 -0.55 8.43 7.84 2b8aA7 GLY 74 HA2 0.23 0.01 0.56 -0.51 4.01 4.31 2b8aA7 GLY 74 HA3 0.09 0.11 0.43 -0.51 4.01 4.13 2b8aA7 LYS 75 H 0.19 0.58 -0.03 -0.55 8.42 8.61 2b8aA7 LYS 75 HA 0.04 0.09 0.64 -0.75 4.32 4.34 2b8aA7 LYS 75 HB2 -0.08 0.01 -0.13 -0.04 1.87 1.63 2b8aA7 LYS 75 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.70 2b8aA7 LYS 75 HG2 -0.01 0.22 -0.16 -0.04 1.46 1.48 2b8aA7 LYS 75 HG3 -0.03 0.02 -0.59 -0.04 1.46 0.81 2b8aA7 LYS 75 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.51 2b8aA7 LYS 75 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 2b8aA7 LYS 75 HE2 -0.06 0.17 -0.08 -0.04 2.99 2.98 2b8aA7 LYS 75 HE3 -0.05 -0.06 -0.04 -0.04 2.99 2.80 2b8aA7 PRO 76 HA 0.05 -0.11 0.38 -0.51 4.44 4.24 2b8aA7 PRO 76 HB2 -0.04 0.06 -0.02 -0.04 2.28 2.24 2b8aA7 PRO 76 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 2b8aA7 PRO 76 HG2 -0.04 0.05 0.05 -0.04 2.03 2.05 2b8aA7 PRO 76 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2b8aA7 PRO 76 HD2 -0.01 0.16 0.22 -0.04 3.68 4.00 2b8aA7 PRO 76 HD3 0.03 0.12 0.14 -0.04 3.65 3.90 2b8aA7 ASN 77 H -0.12 -0.01 0.24 -0.55 8.53 8.09 2b8aA7 ASN 77 HA -0.26 0.29 0.84 -0.75 4.76 4.88 2b8aA7 ASN 77 HB2 -0.63 -0.08 0.05 -0.04 2.88 2.17 2b8aA7 ASN 77 HB3 -0.28 -0.21 0.14 -0.04 2.79 2.40 2b8aA7 ASN 77 HD21 -1.53 0.10 -0.04 -0.04 7.03 5.51 2b8aA7 ASN 77 HD22 -4.66 -0.09 -0.08 -0.04 7.74 2.87 2b8aA7 LYS 78 H -0.10 0.25 0.19 -0.55 8.42 8.21 2b8aA7 LYS 78 HA -0.02 0.16 0.65 -0.75 4.32 4.36 2b8aA7 LYS 78 HB2 -0.03 0.01 0.16 -0.04 1.87 1.96 2b8aA7 LYS 78 HB3 0.01 0.07 0.02 -0.04 1.79 1.85 2b8aA7 LYS 78 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 2b8aA7 LYS 78 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 2b8aA7 LYS 78 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 2b8aA7 LYS 78 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 2b8aA7 LYS 78 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2b8aA7 LYS 78 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2b8aA7 ARG 79 H 0.01 0.01 -0.08 -0.55 8.46 7.85 2b8aA7 ARG 79 HA 0.13 0.13 0.45 -0.75 4.34 4.29 2b8aA7 ARG 79 HB2 0.23 -0.11 0.08 -0.04 1.90 2.06 2b8aA7 ARG 79 HB3 0.41 0.12 0.04 -0.04 1.80 2.33 2b8aA7 ARG 79 HG2 0.46 0.05 0.07 -0.04 1.67 2.21 2b8aA7 ARG 79 HG3 0.26 0.04 0.10 -0.04 1.67 2.02 2b8aA7 ARG 79 HD2 0.10 -0.20 0.12 -0.04 3.22 3.19 2b8aA7 ARG 79 HD3 0.28 0.04 0.16 -0.04 3.22 3.66 2b8aA7 LYS 80 H 0.06 -0.01 -0.74 -0.55 8.42 7.18 2b8aA7 LYS 80 HA 0.08 -0.06 0.35 -0.75 4.32 3.93 2b8aA7 LYS 80 HB2 0.08 0.30 -0.04 -0.04 1.87 2.18 2b8aA7 LYS 80 HB3 0.07 -0.05 0.05 -0.04 1.79 1.82 2b8aA7 LYS 80 HG2 0.05 0.23 -0.18 -0.04 1.46 1.52 2b8aA7 LYS 80 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 2b8aA7 LYS 80 HD2 0.03 -0.09 0.08 -0.04 1.69 1.67 2b8aA7 LYS 80 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 2b8aA7 LYS 80 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 2b8aA7 LYS 80 HE3 0.02 0.07 0.04 -0.04 2.99 3.07 2b8aA7 GLY 81 H 0.10 0.11 0.11 -0.55 8.43 8.21 2b8aA7 GLY 81 HA2 0.13 0.02 0.32 -0.51 4.01 3.97 2b8aA7 GLY 81 HA3 0.26 0.32 0.57 -0.51 4.01 4.65 2b8aA7 PHE 82 H 0.16 0.05 -0.73 -0.55 8.34 7.28 2b8aA7 PHE 82 HA -1.05 0.21 0.32 -0.75 4.62 3.34 2b8aA7 PHE 82 HB2 -0.82 0.05 -0.03 -0.04 3.15 2.30 2b8aA7 PHE 82 HB3 -0.34 -0.23 0.10 -0.04 3.06 2.55 2b8aA7 PHE 82 HD2 -1.07 -0.11 -0.22 -0.04 7.28 5.84 2b8aA7 PHE 82 HE2 -0.23 0.05 -0.15 -0.04 7.38 7.00 2b8aA7 PHE 82 HZ -0.22 0.27 0.16 -0.04 7.32 7.50 2b8aA7 SER 83 H 0.12 0.03 -0.05 -0.55 8.46 8.01 2b8aA7 SER 83 HA 0.11 0.16 0.31 -0.75 4.49 4.32 2b8aA7 SER 83 HB2 0.06 0.03 -0.01 -0.04 3.95 3.99 2b8aA7 SER 83 HB3 0.08 0.10 0.04 -0.04 3.93 4.11 2b8aA7 GLU 84 H 0.06 0.03 -0.39 -0.55 8.60 7.76 2b8aA7 GLU 84 HA 0.06 0.03 0.32 -0.75 4.29 3.96 2b8aA7 GLU 84 HB2 0.10 0.25 0.06 -0.04 2.09 2.46 2b8aA7 GLU 84 HB3 0.03 0.05 0.11 -0.04 1.99 2.13 2b8aA7 GLU 84 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 2b8aA7 GLU 84 HG3 0.05 -0.17 0.04 -0.04 2.34 2.22 2b8aA7 GLY 85 H 0.03 0.43 -0.70 -0.55 8.43 7.64 2b8aA7 GLY 85 HA2 0.24 -0.15 0.39 -0.51 4.01 3.99 2b8aA7 GLY 85 HA3 0.12 0.20 0.14 -0.51 4.01 3.96 2b8aA7 LEU 86 H -0.00 0.44 -0.07 -0.55 8.37 8.19 2b8aA7 LEU 86 HA 0.06 0.05 0.38 -0.75 4.35 4.08 2b8aA7 LEU 86 HB2 0.10 0.14 0.18 -0.04 1.64 2.01 2b8aA7 LEU 86 HB3 0.11 -0.01 -0.06 -0.04 1.64 1.64 2b8aA7 LEU 86 HG 0.14 -0.03 -0.14 -0.04 1.64 1.57 2b8aA7 LEU 86 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.06 2b8aA7 LEU 86 HD23 -0.10 -0.00 -0.06 -0.04 0.89 0.69 2b8aA7 TRP 87 H 0.24 0.32 -0.21 -0.55 7.97 7.78 2b8aA7 TRP 87 HA -0.04 0.07 0.39 -0.75 4.62 4.29 2b8aA7 TRP 87 HB2 -0.01 -0.01 0.05 -0.04 3.23 3.22 2b8aA7 TRP 87 HB3 -0.02 0.11 0.10 -0.04 3.23 3.38 2b8aA7 TRP 87 HD1 -0.01 0.00 -0.00 -0.04 7.22 7.17 2b8aA7 TRP 87 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.15 2b8aA7 TRP 87 HE3 -0.02 0.05 -0.21 -0.04 7.59 7.38 2b8aA7 TRP 87 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.39 2b8aA7 TRP 87 HZ3 0.04 0.02 -0.05 -0.04 7.13 7.10 2b8aA7 TRP 87 HH2 0.02 0.02 -0.06 -0.04 7.19 7.13 2b8aA7 GLU 88 H 0.29 0.35 -0.17 -0.55 8.60 8.53 2b8aA7 GLU 88 HA -0.16 0.01 0.42 -0.75 4.29 3.80 2b8aA7 GLU 88 HB2 -0.06 0.01 0.21 -0.04 2.09 2.21 2b8aA7 GLU 88 HB3 0.05 0.12 0.03 -0.04 1.99 2.15 2b8aA7 GLU 88 HG2 0.75 -0.02 0.05 -0.04 2.34 3.08 2b8aA7 GLU 88 HG3 0.41 0.32 0.19 -0.04 2.34 3.22 2b8aA7 ILE 89 H -0.60 0.60 -0.10 -0.55 8.25 7.60 2b8aA7 ILE 89 HA -1.26 0.02 0.24 -0.75 4.18 2.43 2b8aA7 ILE 89 HB -0.47 0.02 0.07 -0.04 1.89 1.47 2b8aA7 ILE 89 HG12 -1.22 -0.05 -0.07 -0.04 1.49 0.11 2b8aA7 ILE 89 HG13 -0.49 0.01 0.11 -0.04 1.21 0.79 2b8aA7 ILE 89 HG23 -0.19 0.01 -0.01 -0.04 0.93 0.70 2b8aA7 ILE 89 HD13 -0.26 -0.02 -0.03 -0.04 0.88 0.53 2b8aA7 GLU 90 H -0.40 0.17 -0.79 -0.55 8.60 7.03 2b8aA7 GLU 90 HA -0.23 0.12 0.78 -0.75 4.29 4.21 2b8aA7 GLU 90 HB2 -0.24 0.12 0.12 -0.04 2.09 2.05 2b8aA7 GLU 90 HB3 -0.21 -0.05 -0.05 -0.04 1.99 1.64 2b8aA7 GLU 90 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.21 2b8aA7 GLU 90 HG3 -0.02 0.04 -0.08 -0.04 2.34 2.24 2b8aA7 ASN 91 H -0.77 0.81 0.22 -0.55 8.53 8.24 2b8aA7 ASN 91 HA -0.48 0.06 0.62 -0.75 4.76 4.20 2b8aA7 ASN 91 HB2 -2.57 0.22 0.14 -0.04 2.88 0.62 2b8aA7 ASN 91 HB3 -1.69 -0.06 -0.05 -0.04 2.79 0.96 2b8aA7 ASN 91 HD21 -0.79 0.03 0.00 -0.04 7.03 6.23 2b8aA7 ASN 91 HD22 -0.24 -0.04 -0.00 -0.04 7.74 7.41 2b8aA7 ASN 92 H -0.52 0.66 -0.01 -0.55 8.53 8.11 2b8aA7 ASN 92 HA -0.13 0.11 0.59 -0.75 4.76 4.58 2b8aA7 ASN 92 HB2 -0.07 0.07 -0.23 -0.04 2.88 2.61 2b8aA7 ASN 92 HB3 0.05 -0.07 0.14 -0.04 2.79 2.87 2b8aA7 ASN 92 HD21 0.14 0.01 -0.02 -0.04 7.03 7.11 2b8aA7 ASN 92 HD22 0.08 0.00 -0.06 -0.04 7.74 7.72 2b8aA7 PRO 93 HA 0.00 0.08 0.41 -0.51 4.44 4.41 2b8aA7 PRO 93 HB2 0.04 0.00 0.03 -0.04 2.28 2.32 2b8aA7 PRO 93 HB3 -0.11 0.23 0.14 -0.04 2.02 2.23 2b8aA7 PRO 93 HG2 -0.03 -0.02 -0.01 -0.04 2.03 1.93 2b8aA7 PRO 93 HG3 -0.08 0.07 0.03 -0.04 2.03 2.01 2b8aA7 PRO 93 HD2 -0.08 0.04 0.07 -0.04 3.68 3.67 2b8aA7 PRO 93 HD3 -0.18 0.27 -0.22 -0.04 3.65 3.48 2b8aA7 THR 94 H 0.04 0.08 -0.32 -0.55 8.28 7.53 2b8aA7 THR 94 HA 0.04 0.23 0.76 -0.75 4.39 4.66 2b8aA7 THR 94 HB -0.02 -0.00 0.11 -0.04 4.32 4.37 2b8aA7 THR 94 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.10 2b8aA7 VAL 95 H 0.22 0.21 -0.49 -0.55 8.24 7.62 2b8aA7 VAL 95 HA 0.06 0.01 0.35 -0.75 4.13 3.80 2b8aA7 VAL 95 HB 0.23 0.01 0.06 -0.04 2.12 2.38 2b8aA7 VAL 95 HG13 0.61 0.05 -0.09 -0.04 0.97 1.51 2b8aA7 VAL 95 HG23 0.21 -0.03 -0.07 -0.04 0.95 1.01 2b8aA7 LYS 96 H -0.05 0.18 0.15 -0.55 8.42 8.15 2b8aA7 LYS 96 HA -0.55 0.13 0.61 -0.75 4.32 3.75 2b8aA7 LYS 96 HB2 -0.17 0.01 -0.10 -0.04 1.87 1.56 2b8aA7 LYS 96 HB3 -0.22 -0.02 -0.18 -0.04 1.79 1.34 2b8aA7 LYS 96 HG2 -0.56 -0.04 -0.02 -0.04 1.46 0.80 2b8aA7 LYS 96 HG3 -0.54 0.27 -0.17 -0.04 1.46 0.97 2b8aA7 LYS 96 HD2 -0.18 -0.04 -0.09 -0.04 1.69 1.34 2b8aA7 LYS 96 HD3 -0.24 -0.04 -0.07 -0.04 1.68 1.29 2b8aA7 LYS 96 HE2 -0.21 -0.04 -0.04 -0.04 2.99 2.65 2b8aA7 LYS 96 HE3 -0.31 0.08 -0.12 -0.04 2.99 2.60 2b8aA7 ALA 97 H -0.21 0.21 0.05 -0.55 8.40 7.90 2b8aA7 ALA 97 HA 0.08 0.09 0.74 -0.75 4.34 4.50 2b8aA7 ALA 97 HB3 0.22 0.02 0.07 -0.04 1.41 1.68 2b8aA7 SER 98 H 0.03 0.19 0.16 -0.55 8.46 8.30 2b8aA7 SER 98 HA -0.08 0.10 0.59 -0.75 4.49 4.34 2b8aA7 SER 98 HB2 0.02 0.04 0.06 -0.04 3.95 4.02 2b8aA7 SER 98 HB3 0.09 -0.02 0.01 -0.04 3.93 3.97 2b8aA7 GLY 99 H -0.20 0.22 0.18 -0.55 8.43 8.08 2b8aA7 GLY 99 HA2 0.05 0.12 0.77 -0.51 4.01 4.44 2b8aA7 GLY 99 HA3 -0.03 0.07 0.24 -0.51 4.01 3.77 2b8aA7 TYR 100 H 0.16 0.23 0.15 -0.55 8.29 8.28 2b8aA7 TYR 100 HA 0.00 0.19 0.91 -0.75 4.56 4.91 2b8aA7 TYR 100 HB2 0.01 0.03 -0.01 -0.04 3.06 3.04 2b8aA7 TYR 100 HB3 0.00 -0.07 -0.07 -0.04 2.98 2.81 2b8aA7 TYR 100 HD2 0.00 -0.02 -0.14 -0.04 7.15 6.95 2b8aA7 TYR 100 HE2 0.00 0.01 -0.09 -0.04 6.85 6.74 2b8aA7 GLN 101 H 0.12 0.04 0.09 -0.55 8.47 8.17 2b8aA7 GLN 101 HA 0.06 0.22 0.87 -0.75 4.36 4.76 2b8aA7 GLN 101 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.11 2b8aA7 GLN 101 HB3 0.03 0.02 -0.06 -0.04 2.02 1.97 2b8aA7 GLN 101 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.35 2b8aA7 GLN 101 HG3 0.03 0.07 0.07 -0.04 2.39 2.52 2b8aA7 GLN 101 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.89 2b8aA7 GLN 101 HE22 0.01 0.01 -0.09 -0.04 7.69 7.58 2b8aA7 SER 102 H 0.07 0.08 0.09 -0.55 8.46 8.16 2b8aA7 SER 102 HA 0.04 0.15 0.85 -0.75 4.49 4.77 2b8aA7 SER 102 HB2 0.03 -0.00 -0.12 -0.04 3.95 3.81 2b8aA7 SER 102 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 2b8aA7 SER 103 H 0.04 0.13 -0.03 -0.55 8.46 8.06 2b8aA7 SER 103 HA 0.06 0.22 0.87 -0.75 4.49 4.89 2b8aA7 SER 103 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.96 2b8aA7 SER 103 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.92 2b8aA7 GLN 104 H 0.00 0.10 0.04 -0.55 8.47 8.07 2b8aA7 GLN 104 HA 0.01 0.11 0.56 -0.75 4.36 4.28 2b8aA7 GLN 104 HB2 -0.00 0.02 -0.33 -0.04 2.15 1.79 2b8aA7 GLN 104 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.00 2b8aA7 GLN 104 HG2 -0.00 -0.04 -0.06 -0.04 2.40 2.26 2b8aA7 GLN 104 HG3 0.00 0.02 0.08 -0.04 2.39 2.46 2b8aA7 GLN 104 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 2b8aA7 GLN 104 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2b8aA7 LYS 105 H 0.01 0.28 0.12 -0.55 8.42 8.27 2b8aA7 LYS 105 HA 0.00 0.15 0.75 -0.75 4.32 4.47 2b8aA7 LYS 105 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 2b8aA7 LYS 105 HB3 0.00 0.03 -0.13 -0.04 1.79 1.65 2b8aA7 LYS 105 HG2 0.01 -0.10 -0.10 -0.04 1.46 1.24 2b8aA7 LYS 105 HG3 0.01 0.04 -0.28 -0.04 1.46 1.19 2b8aA7 LYS 105 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 2b8aA7 LYS 105 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2b8aA7 LYS 105 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.87 2b8aA7 LYS 105 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2b8aA7 LYS 106 H 0.00 0.14 0.14 -0.55 8.42 8.14 2b8aA7 LYS 106 HA 0.00 0.11 0.64 -0.75 4.32 4.33 2b8aA7 LYS 106 HB2 0.00 -0.02 0.17 -0.04 1.87 1.98 2b8aA7 LYS 106 HB3 0.00 0.00 -0.02 -0.04 1.79 1.74 2b8aA7 LYS 106 HG2 0.00 0.02 -0.00 -0.04 1.46 1.43 2b8aA7 LYS 106 HG3 0.00 0.02 -0.01 -0.04 1.46 1.44 2b8aA7 LYS 106 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2b8aA7 LYS 106 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2b8aA7 LYS 106 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 2b8aA7 LYS 106 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2b8aA7 SER 107 H 0.00 0.29 0.22 -0.55 8.46 8.43 2b8aA7 SER 107 HA 0.00 0.05 0.68 -0.75 4.49 4.46 2b8aA7 SER 107 HB2 0.00 0.04 -0.04 -0.04 3.95 3.91 2b8aA7 SER 107 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.82 2b8aA7 CYS 108 H 0.00 0.02 0.11 -0.55 8.50 8.08 2b8aA7 CYS 108 HA 0.00 0.20 0.83 -0.75 4.58 4.86 2b8aA7 CYS 108 HB2 0.00 -0.12 0.06 -0.04 2.97 2.87 2b8aA7 CYS 108 HB3 0.00 0.12 0.02 -0.04 2.97 3.07 2b8aA7 ALA 109 H 0.00 -0.02 0.14 -0.55 8.40 7.98 2b8aA7 ALA 109 HA 0.00 0.01 0.37 -0.75 4.34 3.96 2b8aA7 ALA 109 HB3 0.00 0.05 -0.09 -0.04 1.41 1.33 2b8aA7 GLU 110 H 0.00 0.11 0.06 -0.55 8.60 8.23 2b8aA7 GLU 110 HA 0.00 0.26 0.64 -0.75 4.29 4.43 2b8aA7 GLU 110 HB2 0.00 -0.03 0.09 -0.04 2.09 2.10 2b8aA7 GLU 110 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 2b8aA7 GLU 110 HG2 0.00 0.06 -0.09 -0.04 2.34 2.28 2b8aA7 GLU 110 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.24