============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 34 0.840 1.065 -2.411 2.138 -99.200 -91.000 HIS 44 0.900 -7.170 -13.093 23.759 -99.200 -91.000 PHE 48 1.000 -0.759 -7.163 14.906 -99.200 -91.000 TYR 59 0.840 -6.571 5.314 0.848 -99.200 -91.000 HIS 72 0.900 -9.188 -5.882 7.263 -99.200 -91.000 TYR 83 0.840 -9.408 0.878 -10.378 -99.200 -91.000 PHE 87 1.000 -14.713 -8.590 4.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmyA13 GLY 1 HA2 0.01 -0.03 0.19 -0.51 4.01 3.66 2dmyA13 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.60 2dmyA13 SER 2 H 0.00 0.15 0.06 -0.55 8.46 8.13 2dmyA13 SER 2 HA 0.00 0.12 0.82 -0.75 4.49 4.68 2dmyA13 SER 2 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2dmyA13 SER 2 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 2dmyA13 SER 3 H 0.01 0.32 0.14 -0.55 8.46 8.38 2dmyA13 SER 3 HA 0.01 0.08 0.40 -0.75 4.49 4.22 2dmyA13 SER 3 HB2 0.01 -0.09 0.12 -0.04 3.95 3.95 2dmyA13 SER 3 HB3 0.01 0.17 -0.38 -0.04 3.93 3.68 2dmyA13 GLY 4 H 0.01 0.11 0.11 -0.55 8.43 8.12 2dmyA13 GLY 4 HA2 0.02 0.01 0.35 -0.51 4.01 3.89 2dmyA13 GLY 4 HA3 0.03 0.02 0.43 -0.51 4.01 3.98 2dmyA13 SER 5 H 0.02 0.13 0.27 -0.55 8.46 8.34 2dmyA13 SER 5 HA 0.01 0.18 0.94 -0.75 4.49 4.86 2dmyA13 SER 5 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 2dmyA13 SER 5 HB3 0.02 0.02 -0.00 -0.04 3.93 3.92 2dmyA13 SER 6 H 0.00 0.20 0.08 -0.55 8.46 8.19 2dmyA13 SER 6 HA -0.01 0.16 0.94 -0.75 4.49 4.83 2dmyA13 SER 6 HB2 -0.00 -0.00 0.14 -0.04 3.95 4.04 2dmyA13 SER 6 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 2dmyA13 GLY 7 H -0.02 0.22 -0.06 -0.55 8.43 8.03 2dmyA13 GLY 7 HA2 -0.01 0.14 0.66 -0.51 4.01 4.29 2dmyA13 GLY 7 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 2dmyA13 ARG 8 H -0.02 0.22 -0.01 -0.55 8.46 8.10 2dmyA13 ARG 8 HA -0.03 0.17 0.93 -0.75 4.34 4.67 2dmyA13 ARG 8 HB2 -0.02 0.02 0.18 -0.04 1.90 2.05 2dmyA13 ARG 8 HB3 -0.02 0.02 0.04 -0.04 1.80 1.79 2dmyA13 ARG 8 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.63 2dmyA13 ARG 8 HG3 -0.03 0.04 -0.14 -0.04 1.67 1.50 2dmyA13 ARG 8 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.12 2dmyA13 ARG 8 HD3 -0.02 -0.10 -0.06 -0.04 3.22 3.01 2dmyA13 LYS 9 H -0.02 0.26 0.01 -0.55 8.42 8.12 2dmyA13 LYS 9 HA -0.02 0.18 0.95 -0.75 4.32 4.68 2dmyA13 LYS 9 HB2 -0.01 -0.02 -0.08 -0.04 1.87 1.72 2dmyA13 LYS 9 HB3 -0.02 0.00 0.10 -0.04 1.79 1.84 2dmyA13 LYS 9 HG2 -0.01 -0.00 -0.15 -0.04 1.46 1.26 2dmyA13 LYS 9 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 2dmyA13 LYS 9 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2dmyA13 LYS 9 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 2dmyA13 LYS 9 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2dmyA13 LYS 9 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2dmyA13 ILE 10 H -0.02 0.29 0.11 -0.55 8.25 8.08 2dmyA13 ILE 10 HA -0.02 0.14 0.84 -0.75 4.18 4.38 2dmyA13 ILE 10 HB -0.02 0.01 -0.00 -0.04 1.89 1.84 2dmyA13 ILE 10 HG12 -0.03 0.06 -0.07 -0.04 1.49 1.41 2dmyA13 ILE 10 HG13 -0.03 -0.13 -0.76 -0.04 1.21 0.25 2dmyA13 ILE 10 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2dmyA13 ILE 10 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 2dmyA13 LEU 11 H -0.02 0.24 0.14 -0.55 8.37 8.18 2dmyA13 LEU 11 HA -0.01 0.18 0.84 -0.75 4.35 4.60 2dmyA13 LEU 11 HB2 -0.01 0.02 -0.20 -0.04 1.64 1.40 2dmyA13 LEU 11 HB3 -0.01 -0.00 -0.07 -0.04 1.64 1.51 2dmyA13 LEU 11 HG -0.01 -0.04 0.07 -0.04 1.64 1.62 2dmyA13 LEU 11 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 2dmyA13 LEU 11 HD23 -0.01 -0.01 -0.44 -0.04 0.89 0.40 2dmyA13 ASP 12 H -0.01 0.17 0.10 -0.55 8.40 8.11 2dmyA13 ASP 12 HA -0.01 0.09 0.65 -0.75 4.63 4.60 2dmyA13 ASP 12 HB2 -0.01 0.01 0.20 -0.04 2.71 2.86 2dmyA13 ASP 12 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 2dmyA13 SER 13 H -0.01 0.31 0.22 -0.55 8.46 8.43 2dmyA13 SER 13 HA -0.01 0.12 0.53 -0.75 4.49 4.37 2dmyA13 SER 13 HB2 -0.01 0.02 -0.43 -0.04 3.95 3.49 2dmyA13 SER 13 HB3 -0.01 0.07 -0.15 -0.04 3.93 3.80 2dmyA13 LYS 14 H -0.01 0.13 0.10 -0.55 8.42 8.09 2dmyA13 LYS 14 HA -0.01 0.01 0.39 -0.75 4.32 3.96 2dmyA13 LYS 14 HB2 -0.01 -0.02 0.19 -0.04 1.87 1.99 2dmyA13 LYS 14 HB3 -0.00 0.04 0.05 -0.04 1.79 1.84 2dmyA13 LYS 14 HG2 -0.00 0.04 0.06 -0.04 1.46 1.51 2dmyA13 LYS 14 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.49 2dmyA13 LYS 14 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.69 2dmyA13 LYS 14 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 2dmyA13 LYS 14 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2dmyA13 LYS 14 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2dmyA13 ALA 15 H -0.01 0.12 0.32 -0.55 8.40 8.29 2dmyA13 ALA 15 HA -0.01 0.17 0.85 -0.75 4.34 4.59 2dmyA13 ALA 15 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.42 2dmyA13 ILE 16 H -0.02 0.16 0.20 -0.55 8.25 8.04 2dmyA13 ILE 16 HA -0.00 0.23 0.97 -0.75 4.18 4.63 2dmyA13 ILE 16 HB -0.01 -0.04 0.04 -0.04 1.89 1.83 2dmyA13 ILE 16 HG12 0.01 0.08 -0.09 -0.04 1.49 1.44 2dmyA13 ILE 16 HG13 -0.00 -0.09 -0.29 -0.04 1.21 0.78 2dmyA13 ILE 16 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.81 2dmyA13 ILE 16 HD13 0.01 0.02 -0.04 -0.04 0.88 0.82 2dmyA13 ASP 17 H 0.01 0.25 0.10 -0.55 8.40 8.20 2dmyA13 ASP 17 HA -0.00 0.01 0.40 -0.75 4.63 4.28 2dmyA13 ASP 17 HB2 0.00 0.06 0.14 -0.04 2.71 2.88 2dmyA13 ASP 17 HB3 0.01 0.07 0.22 -0.04 2.70 2.96 2dmyA13 LEU 18 H -0.01 0.52 0.51 -0.55 8.37 8.85 2dmyA13 LEU 18 HA 0.02 0.20 0.94 -0.75 4.35 4.77 2dmyA13 LEU 18 HB2 -0.05 -0.05 0.18 -0.04 1.64 1.68 2dmyA13 LEU 18 HB3 -0.07 0.04 0.02 -0.04 1.64 1.59 2dmyA13 LEU 18 HG -0.01 -0.10 -0.48 -0.04 1.64 1.02 2dmyA13 LEU 18 HD13 -0.08 0.01 0.02 -0.04 0.93 0.85 2dmyA13 LEU 18 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 2dmyA13 MET 19 H -0.03 0.21 0.22 -0.55 8.47 8.33 2dmyA13 MET 19 HA -0.02 0.12 0.40 -0.75 4.52 4.27 2dmyA13 MET 19 HB2 -0.04 0.04 0.14 -0.04 2.15 2.25 2dmyA13 MET 19 HB3 -0.04 0.02 0.17 -0.04 2.03 2.15 2dmyA13 MET 19 HG2 -0.03 0.01 -0.25 -0.04 2.63 2.33 2dmyA13 MET 19 HG3 -0.03 0.06 -0.02 -0.04 2.56 2.53 2dmyA13 MET 19 HE3 -0.02 0.00 0.13 -0.04 2.10 2.17 2dmyA13 ASN 20 H -0.01 -0.02 -0.82 -0.55 8.53 7.13 2dmyA13 ASN 20 HA -0.01 0.08 0.38 -0.75 4.76 4.45 2dmyA13 ASN 20 HB2 -0.00 -0.01 -0.15 -0.04 2.88 2.67 2dmyA13 ASN 20 HB3 -0.01 0.08 -0.15 -0.04 2.79 2.68 2dmyA13 ASN 20 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 2dmyA13 ASN 20 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 2dmyA13 ALA 21 H 0.00 0.34 -0.21 -0.55 8.40 7.99 2dmyA13 ALA 21 HA -0.00 0.04 0.27 -0.75 4.34 3.90 2dmyA13 ALA 21 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2dmyA13 LEU 22 H -0.01 0.16 -0.80 -0.55 8.37 7.17 2dmyA13 LEU 22 HA -0.01 0.06 0.38 -0.75 4.35 4.03 2dmyA13 LEU 22 HB2 -0.04 0.21 0.17 -0.04 1.64 1.95 2dmyA13 LEU 22 HB3 -0.04 -0.00 -0.01 -0.04 1.64 1.55 2dmyA13 LEU 22 HG -0.06 -0.05 -0.03 -0.04 1.64 1.46 2dmyA13 LEU 22 HD13 -0.10 0.02 0.02 -0.04 0.93 0.82 2dmyA13 LEU 22 HD23 -0.21 0.02 -0.25 -0.04 0.89 0.41 2dmyA13 MET 23 H -0.01 0.17 0.08 -0.55 8.47 8.16 2dmyA13 MET 23 HA 0.00 0.01 0.33 -0.75 4.52 4.11 2dmyA13 MET 23 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 2dmyA13 MET 23 HB3 -0.01 0.01 -0.02 -0.04 2.03 1.97 2dmyA13 MET 23 HG2 -0.01 0.02 0.04 -0.04 2.63 2.64 2dmyA13 MET 23 HG3 -0.01 -0.03 0.10 -0.04 2.56 2.57 2dmyA13 MET 23 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.98 2dmyA13 ARG 24 H -0.02 0.42 -0.47 -0.55 8.46 7.84 2dmyA13 ARG 24 HA -0.05 -0.02 0.29 -0.75 4.34 3.80 2dmyA13 ARG 24 HB2 -0.03 0.17 0.01 -0.04 1.90 2.01 2dmyA13 ARG 24 HB3 -0.07 0.02 -0.09 -0.04 1.80 1.62 2dmyA13 ARG 24 HG2 -0.03 -0.07 -0.10 -0.04 1.67 1.43 2dmyA13 ARG 24 HG3 -0.03 -0.03 -0.13 -0.04 1.67 1.43 2dmyA13 ARG 24 HD2 -0.06 0.03 -0.06 -0.04 3.22 3.09 2dmyA13 ARG 24 HD3 -0.12 0.04 -0.07 -0.04 3.22 3.03 2dmyA13 LEU 25 H -0.01 0.50 -0.04 -0.55 8.37 8.28 2dmyA13 LEU 25 HA -0.03 -0.03 0.32 -0.75 4.35 3.85 2dmyA13 LEU 25 HB2 0.02 0.04 0.21 -0.04 1.64 1.87 2dmyA13 LEU 25 HB3 0.08 0.02 0.05 -0.04 1.64 1.75 2dmyA13 LEU 25 HG -0.01 0.05 -0.01 -0.04 1.64 1.63 2dmyA13 LEU 25 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.86 2dmyA13 LEU 25 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.88 2dmyA13 ASN 26 H 0.02 0.31 -0.41 -0.55 8.53 7.90 2dmyA13 ASN 26 HA 0.01 0.30 0.24 -0.75 4.76 4.56 2dmyA13 ASN 26 HB2 0.02 0.16 0.15 -0.04 2.88 3.16 2dmyA13 ASN 26 HB3 0.01 -0.08 -0.07 -0.04 2.79 2.62 2dmyA13 ASN 26 HD21 0.06 0.03 -0.14 -0.04 7.03 6.94 2dmyA13 ASN 26 HD22 0.16 -0.06 -0.07 -0.04 7.74 7.72 2dmyA13 GLN 27 H -0.02 0.55 -0.01 -0.55 8.47 8.45 2dmyA13 GLN 27 HA -0.02 -0.06 0.31 -0.75 4.36 3.83 2dmyA13 GLN 27 HB2 -0.06 0.12 0.18 -0.04 2.15 2.35 2dmyA13 GLN 27 HB3 -0.04 -0.05 -0.02 -0.04 2.02 1.87 2dmyA13 GLN 27 HG2 -0.02 0.15 -0.05 -0.04 2.40 2.44 2dmyA13 GLN 27 HG3 -0.03 -0.09 -0.07 -0.04 2.39 2.16 2dmyA13 GLN 27 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 2dmyA13 GLN 27 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 2dmyA13 ILE 28 H -0.07 0.45 -0.14 -0.55 8.25 7.94 2dmyA13 ILE 28 HA -0.05 0.00 0.45 -0.75 4.18 3.84 2dmyA13 ILE 28 HB -0.05 -0.03 -0.02 -0.04 1.89 1.75 2dmyA13 ILE 28 HG12 -0.10 0.17 -0.04 -0.04 1.49 1.48 2dmyA13 ILE 28 HG13 -0.05 0.20 0.00 -0.04 1.21 1.33 2dmyA13 ILE 28 HG23 -0.25 -0.04 -0.04 -0.04 0.93 0.57 2dmyA13 ILE 28 HD13 -0.10 -0.04 -0.09 -0.04 0.88 0.61 2dmyA13 ARG 29 H -0.03 0.42 -0.34 -0.55 8.46 7.96 2dmyA13 ARG 29 HA -0.01 0.11 0.88 -0.75 4.34 4.57 2dmyA13 ARG 29 HB2 -0.02 0.02 0.17 -0.04 1.90 2.04 2dmyA13 ARG 29 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.78 2dmyA13 ARG 29 HG2 -0.01 -0.09 -0.38 -0.04 1.67 1.14 2dmyA13 ARG 29 HG3 0.01 -0.12 -0.06 -0.04 1.67 1.46 2dmyA13 ARG 29 HD2 0.01 0.24 0.12 -0.04 3.22 3.54 2dmyA13 ARG 29 HD3 0.02 -0.04 -0.11 -0.04 3.22 3.06 2dmyA13 PRO 30 HA -0.00 -0.03 0.46 -0.51 4.44 4.36 2dmyA13 PRO 30 HB2 -0.00 -0.09 0.04 -0.04 2.28 2.18 2dmyA13 PRO 30 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2dmyA13 PRO 30 HG2 -0.01 -0.04 -0.00 -0.04 2.03 1.94 2dmyA13 PRO 30 HG3 -0.00 0.01 0.04 -0.04 2.03 2.03 2dmyA13 PRO 30 HD2 -0.01 0.04 0.14 -0.04 3.68 3.81 2dmyA13 PRO 30 HD3 -0.01 0.34 -0.17 -0.04 3.65 3.76 2dmyA13 GLY 31 H -0.00 0.06 0.14 -0.55 8.43 8.08 2dmyA13 GLY 31 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.83 2dmyA13 GLY 31 HA3 -0.01 0.04 0.38 -0.51 4.01 3.91 2dmyA13 LEU 32 H -0.03 0.01 0.03 -0.55 8.37 7.83 2dmyA13 LEU 32 HA -0.14 0.24 0.83 -0.75 4.35 4.53 2dmyA13 LEU 32 HB2 -0.13 -0.10 -0.01 -0.04 1.64 1.37 2dmyA13 LEU 32 HB3 -0.52 -0.07 -0.07 -0.04 1.64 0.94 2dmyA13 LEU 32 HG -0.05 0.19 -0.29 -0.04 1.64 1.45 2dmyA13 LEU 32 HD13 0.02 -0.05 -0.21 -0.04 0.93 0.65 2dmyA13 LEU 32 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 2dmyA13 GLN 33 H -0.24 0.21 0.12 -0.55 8.47 8.02 2dmyA13 GLN 33 HA -0.08 0.15 0.96 -0.75 4.36 4.64 2dmyA13 GLN 33 HB2 -0.03 0.03 -0.01 -0.04 2.15 2.10 2dmyA13 GLN 33 HB3 -0.05 0.04 -0.09 -0.04 2.02 1.88 2dmyA13 GLN 33 HG2 -0.10 -0.02 0.21 -0.04 2.40 2.45 2dmyA13 GLN 33 HG3 -0.05 -0.01 0.11 -0.04 2.39 2.39 2dmyA13 GLN 33 HE21 -0.04 0.06 -0.03 -0.04 6.97 6.91 2dmyA13 GLN 33 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 2dmyA13 TYR 34 H 0.08 0.17 0.10 -0.55 8.29 8.08 2dmyA13 TYR 34 HA 0.02 0.27 0.87 -0.75 4.56 4.97 2dmyA13 TYR 34 HB2 0.01 -0.02 0.07 -0.04 3.06 3.09 2dmyA13 TYR 34 HB3 0.02 -0.02 -0.01 -0.04 2.98 2.93 2dmyA13 TYR 34 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 2dmyA13 TYR 34 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.73 2dmyA13 LYS 35 H 0.13 0.44 0.35 -0.55 8.42 8.78 2dmyA13 LYS 35 HA 0.08 0.14 0.88 -0.75 4.32 4.66 2dmyA13 LYS 35 HB2 0.04 0.04 -0.17 -0.04 1.87 1.73 2dmyA13 LYS 35 HB3 0.05 0.03 0.02 -0.04 1.79 1.84 2dmyA13 LYS 35 HG2 0.04 0.03 -0.36 -0.04 1.46 1.12 2dmyA13 LYS 35 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 2dmyA13 LYS 35 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.60 2dmyA13 LYS 35 HD3 0.02 -0.01 -0.10 -0.04 1.68 1.55 2dmyA13 LYS 35 HE2 0.02 0.07 -0.09 -0.04 2.99 2.94 2dmyA13 LYS 35 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2dmyA13 LEU 36 H 0.06 0.17 0.07 -0.55 8.37 8.13 2dmyA13 LEU 36 HA 0.07 0.31 0.92 -0.75 4.35 4.89 2dmyA13 LEU 36 HB2 0.11 -0.07 0.00 -0.04 1.64 1.64 2dmyA13 LEU 36 HB3 0.05 0.01 0.12 -0.04 1.64 1.78 2dmyA13 LEU 36 HG 0.02 0.08 -0.17 -0.04 1.64 1.53 2dmyA13 LEU 36 HD13 0.24 -0.06 -0.31 -0.04 0.93 0.77 2dmyA13 LEU 36 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 2dmyA13 LEU 37 H 0.04 0.35 0.13 -0.55 8.37 8.35 2dmyA13 LEU 37 HA 0.02 0.00 0.29 -0.75 4.35 3.91 2dmyA13 LEU 37 HB2 0.01 -0.05 0.10 -0.04 1.64 1.67 2dmyA13 LEU 37 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 2dmyA13 LEU 37 HG 0.04 0.06 -0.16 -0.04 1.64 1.54 2dmyA13 LEU 37 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 2dmyA13 LEU 37 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2dmyA13 SER 38 H -0.01 0.21 0.02 -0.55 8.46 8.13 2dmyA13 SER 38 HA -0.05 0.09 0.41 -0.75 4.49 4.19 2dmyA13 SER 38 HB2 -0.02 0.23 -0.05 -0.04 3.95 4.07 2dmyA13 SER 38 HB3 -0.03 -0.07 -0.15 -0.04 3.93 3.64 2dmyA13 GLN 39 H -0.12 0.20 0.17 -0.55 8.47 8.17 2dmyA13 GLN 39 HA -0.21 0.48 1.11 -0.75 4.36 4.98 2dmyA13 GLN 39 HB2 -0.50 -0.06 -0.07 -0.04 2.15 1.48 2dmyA13 GLN 39 HB3 -0.29 0.01 0.05 -0.04 2.02 1.74 2dmyA13 GLN 39 HG2 -0.34 0.04 -0.12 -0.04 2.40 1.94 2dmyA13 GLN 39 HG3 -0.98 -0.06 -0.35 -0.04 2.39 0.96 2dmyA13 GLN 39 HE21 -0.19 0.06 -0.22 -0.04 6.97 6.57 2dmyA13 GLN 39 HE22 -0.14 -0.02 -0.09 -0.04 7.69 7.40 2dmyA13 SER 40 H -0.13 0.27 0.31 -0.55 8.46 8.37 2dmyA13 SER 40 HA -0.07 0.22 0.89 -0.75 4.49 4.78 2dmyA13 SER 40 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.94 2dmyA13 SER 40 HB3 -0.05 0.04 -0.14 -0.04 3.93 3.74 2dmyA13 GLY 41 H -0.05 0.09 0.16 -0.55 8.43 8.09 2dmyA13 GLY 41 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 2dmyA13 GLY 41 HA3 -0.06 0.26 0.73 -0.51 4.01 4.42 2dmyA13 PRO 42 HA -0.03 0.12 0.38 -0.51 4.44 4.40 2dmyA13 PRO 42 HB2 -0.33 -0.25 0.13 -0.04 2.28 1.80 2dmyA13 PRO 42 HB3 -0.06 0.10 0.12 -0.04 2.02 2.14 2dmyA13 PRO 42 HG2 -0.43 -0.20 -0.08 -0.04 2.03 1.28 2dmyA13 PRO 42 HG3 -0.29 0.10 0.05 -0.04 2.03 1.85 2dmyA13 PRO 42 HD2 -0.11 0.46 0.08 -0.04 3.68 4.07 2dmyA13 PRO 42 HD3 -0.08 0.10 0.14 -0.04 3.65 3.77 2dmyA13 VAL 43 H 0.04 0.12 0.15 -0.55 8.24 8.01 2dmyA13 VAL 43 HA 0.01 0.22 0.61 -0.75 4.13 4.22 2dmyA13 VAL 43 HB 0.04 0.03 0.08 -0.04 2.12 2.22 2dmyA13 VAL 43 HG13 0.12 -0.04 0.02 -0.04 0.97 1.03 2dmyA13 VAL 43 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2dmyA13 HIS 44 H -0.04 -0.07 -0.03 -0.55 8.41 7.73 2dmyA13 HIS 44 HA 0.03 0.23 0.82 -0.75 4.63 4.95 2dmyA13 HIS 44 HB2 0.02 0.04 0.09 -0.04 3.26 3.38 2dmyA13 HIS 44 HB3 0.02 -0.02 0.03 -0.04 3.20 3.19 2dmyA13 HIS 44 HD2 0.01 0.03 -0.15 -0.04 6.97 6.82 2dmyA13 HIS 44 HE1 0.01 0.01 0.03 -0.04 7.75 7.75 2dmyA13 ALA 45 H -0.45 -0.15 -0.31 -0.55 8.40 6.94 2dmyA13 ALA 45 HA -0.06 0.24 0.82 -0.75 4.34 4.58 2dmyA13 ALA 45 HB3 -0.25 -0.03 0.06 -0.04 1.41 1.16 2dmyA13 PRO 46 HA -0.07 0.21 0.43 -0.51 4.44 4.50 2dmyA13 PRO 46 HB2 -0.14 -0.11 -0.13 -0.04 2.28 1.86 2dmyA13 PRO 46 HB3 -0.06 0.21 -0.02 -0.04 2.02 2.11 2dmyA13 PRO 46 HG2 0.34 0.02 -0.10 -0.04 2.03 2.25 2dmyA13 PRO 46 HG3 0.17 0.06 -0.08 -0.04 2.03 2.14 2dmyA13 PRO 46 HD2 0.04 0.22 -0.51 -0.04 3.68 3.39 2dmyA13 PRO 46 HD3 -0.02 -0.19 -0.88 -0.04 3.65 2.52 2dmyA13 VAL 47 H -0.10 0.51 0.29 -0.55 8.24 8.39 2dmyA13 VAL 47 HA 0.05 0.25 0.92 -0.75 4.13 4.60 2dmyA13 VAL 47 HB -0.04 -0.14 0.24 -0.04 2.12 2.13 2dmyA13 VAL 47 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2dmyA13 VAL 47 HG23 -0.01 0.05 -0.17 -0.04 0.95 0.77 2dmyA13 PHE 48 H 0.28 0.61 0.08 -0.55 8.34 8.76 2dmyA13 PHE 48 HA -0.02 0.08 0.54 -0.75 4.62 4.46 2dmyA13 PHE 48 HB2 -0.06 0.10 -0.04 -0.04 3.15 3.11 2dmyA13 PHE 48 HB3 -0.04 -0.03 -0.15 -0.04 3.06 2.80 2dmyA13 PHE 48 HD2 -0.03 0.10 -0.24 -0.04 7.28 7.06 2dmyA13 PHE 48 HE2 -0.02 0.08 -0.08 -0.04 7.38 7.32 2dmyA13 PHE 48 HZ -0.02 0.03 -0.03 -0.04 7.32 7.27 2dmyA13 THR 49 H -0.02 0.46 0.29 -0.55 8.28 8.47 2dmyA13 THR 49 HA 0.04 0.05 0.71 -0.75 4.39 4.44 2dmyA13 THR 49 HB 0.01 -0.20 0.27 -0.04 4.32 4.35 2dmyA13 THR 49 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 2dmyA13 MET 50 H 0.06 0.59 0.33 -0.55 8.47 8.90 2dmyA13 MET 50 HA 0.08 0.25 0.95 -0.75 4.52 5.05 2dmyA13 MET 50 HB2 0.06 0.22 -0.00 -0.04 2.15 2.38 2dmyA13 MET 50 HB3 0.12 -0.04 -0.04 -0.04 2.03 2.02 2dmyA13 MET 50 HG2 0.07 -0.02 -0.28 -0.04 2.63 2.36 2dmyA13 MET 50 HG3 0.00 -0.11 -0.24 -0.04 2.56 2.17 2dmyA13 MET 50 HE3 0.08 -0.00 -0.21 -0.04 2.10 1.93 2dmyA13 SER 51 H 0.13 0.22 0.30 -0.55 8.46 8.56 2dmyA13 SER 51 HA 0.12 0.22 0.71 -0.75 4.49 4.78 2dmyA13 SER 51 HB2 0.06 0.11 0.13 -0.04 3.95 4.20 2dmyA13 SER 51 HB3 0.06 -0.00 -0.23 -0.04 3.93 3.72 2dmyA13 VAL 52 H 0.14 0.43 0.27 -0.55 8.24 8.54 2dmyA13 VAL 52 HA -0.01 0.25 0.91 -0.75 4.13 4.53 2dmyA13 VAL 52 HB 0.09 -0.06 -0.19 -0.04 2.12 1.92 2dmyA13 VAL 52 HG13 0.09 -0.00 -0.17 -0.04 0.97 0.85 2dmyA13 VAL 52 HG23 -0.27 0.06 -0.07 -0.04 0.95 0.63 2dmyA13 ASP 53 H -0.02 0.23 0.16 -0.55 8.40 8.22 2dmyA13 ASP 53 HA 0.08 0.18 0.81 -0.75 4.63 4.95 2dmyA13 ASP 53 HB2 0.02 -0.03 -0.07 -0.04 2.71 2.59 2dmyA13 ASP 53 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 2dmyA13 VAL 54 H 0.19 0.65 0.11 -0.55 8.24 8.64 2dmyA13 VAL 54 HA 0.05 0.17 0.93 -0.75 4.13 4.53 2dmyA13 VAL 54 HB 0.23 0.06 0.08 -0.04 2.12 2.45 2dmyA13 VAL 54 HG13 0.05 0.03 -0.10 -0.04 0.97 0.90 2dmyA13 VAL 54 HG23 -0.02 -0.02 -0.33 -0.04 0.95 0.54 2dmyA13 ASP 55 H 0.05 0.22 0.11 -0.55 8.40 8.23 2dmyA13 ASP 55 HA 0.04 0.04 0.33 -0.75 4.63 4.28 2dmyA13 ASP 55 HB2 0.07 -0.01 -0.10 -0.04 2.71 2.63 2dmyA13 ASP 55 HB3 0.08 0.12 0.12 -0.04 2.70 2.99 2dmyA13 GLY 56 H 0.03 0.05 -0.25 -0.55 8.43 7.71 2dmyA13 GLY 56 HA2 0.01 -0.03 0.20 -0.51 4.01 3.67 2dmyA13 GLY 56 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 2dmyA13 THR 57 H 0.05 0.16 -0.68 -0.55 8.28 7.26 2dmyA13 THR 57 HA -0.09 0.13 0.91 -0.75 4.39 4.58 2dmyA13 THR 57 HB 0.09 0.05 0.18 -0.04 4.32 4.60 2dmyA13 THR 57 HG23 -0.54 -0.02 -0.07 -0.04 1.22 0.54 2dmyA13 THR 58 H -0.09 0.18 0.04 -0.55 8.28 7.86 2dmyA13 THR 58 HA 0.05 0.16 0.71 -0.75 4.39 4.55 2dmyA13 THR 58 HB -0.04 -0.00 0.14 -0.04 4.32 4.38 2dmyA13 THR 58 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 2dmyA13 TYR 59 H 0.26 0.71 0.50 -0.55 8.29 9.21 2dmyA13 TYR 59 HA 0.03 0.17 0.78 -0.75 4.56 4.79 2dmyA13 TYR 59 HB2 0.05 -0.07 0.12 -0.04 3.06 3.13 2dmyA13 TYR 59 HB3 0.05 -0.03 0.06 -0.04 2.98 3.02 2dmyA13 TYR 59 HD2 0.03 0.03 0.04 -0.04 7.15 7.21 2dmyA13 TYR 59 HE2 0.03 0.09 -0.05 -0.04 6.85 6.88 2dmyA13 GLU 60 H 0.17 0.23 0.15 -0.55 8.60 8.60 2dmyA13 GLU 60 HA 0.11 0.25 0.90 -0.75 4.29 4.79 2dmyA13 GLU 60 HB2 0.05 -0.03 0.10 -0.04 2.09 2.18 2dmyA13 GLU 60 HB3 0.06 0.00 0.04 -0.04 1.99 2.05 2dmyA13 GLU 60 HG2 0.05 0.05 -0.02 -0.04 2.34 2.37 2dmyA13 GLU 60 HG3 0.05 -0.04 -0.82 -0.04 2.34 1.49 2dmyA13 ALA 61 H 0.10 0.38 0.12 -0.55 8.40 8.45 2dmyA13 ALA 61 HA 0.11 0.15 0.88 -0.75 4.34 4.73 2dmyA13 ALA 61 HB3 0.16 0.02 -0.11 -0.04 1.41 1.44 2dmyA13 SER 62 H 0.09 0.17 0.17 -0.55 8.46 8.35 2dmyA13 SER 62 HA 0.03 0.31 1.02 -0.75 4.49 5.09 2dmyA13 SER 62 HB2 0.05 -0.00 0.02 -0.04 3.95 3.98 2dmyA13 SER 62 HB3 0.04 0.00 -0.11 -0.04 3.93 3.82 2dmyA13 GLY 63 H 0.01 0.43 0.24 -0.55 8.43 8.57 2dmyA13 GLY 63 HA2 -0.08 0.18 0.58 -0.51 4.01 4.17 2dmyA13 GLY 63 HA3 -0.31 -0.09 0.25 -0.51 4.01 3.34 2dmyA13 PRO 64 HA 0.06 0.33 0.47 -0.51 4.44 4.78 2dmyA13 PRO 64 HB2 -0.01 0.04 0.06 -0.04 2.28 2.33 2dmyA13 PRO 64 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2dmyA13 PRO 64 HG2 -0.04 -0.05 0.04 -0.04 2.03 1.93 2dmyA13 PRO 64 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2dmyA13 PRO 64 HD2 -0.09 0.01 0.22 -0.04 3.68 3.77 2dmyA13 PRO 64 HD3 0.04 0.19 0.18 -0.04 3.65 4.02 2dmyA13 SER 65 H -0.12 0.04 -0.37 -0.55 8.46 7.46 2dmyA13 SER 65 HA -0.66 0.27 0.55 -0.75 4.49 3.90 2dmyA13 SER 65 HB2 -0.16 0.17 -0.27 -0.04 3.95 3.64 2dmyA13 SER 65 HB3 -0.21 -0.23 -0.03 -0.04 3.93 3.41 2dmyA13 LYS 66 H -0.65 0.25 0.14 -0.55 8.42 7.60 2dmyA13 LYS 66 HA -0.22 0.16 0.45 -0.75 4.32 3.95 2dmyA13 LYS 66 HB2 -0.40 0.07 0.12 -0.04 1.87 1.62 2dmyA13 LYS 66 HB3 -0.20 0.01 0.05 -0.04 1.79 1.61 2dmyA13 LYS 66 HG2 -0.06 0.06 -0.04 -0.04 1.46 1.38 2dmyA13 LYS 66 HG3 -0.06 -0.04 -0.03 -0.04 1.46 1.29 2dmyA13 LYS 66 HD2 0.11 0.03 -0.07 -0.04 1.69 1.72 2dmyA13 LYS 66 HD3 0.19 -0.03 -0.06 -0.04 1.68 1.74 2dmyA13 LYS 66 HE2 0.35 0.03 -0.03 -0.04 2.99 3.30 2dmyA13 LYS 66 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 2dmyA13 LYS 67 H -0.21 0.12 -0.02 -0.55 8.42 7.76 2dmyA13 LYS 67 HA -0.13 0.13 0.36 -0.75 4.32 3.92 2dmyA13 LYS 67 HB2 -0.09 0.05 -0.00 -0.04 1.87 1.79 2dmyA13 LYS 67 HB3 -0.11 0.06 0.09 -0.04 1.79 1.79 2dmyA13 LYS 67 HG2 -0.10 0.10 0.02 -0.04 1.46 1.44 2dmyA13 LYS 67 HG3 -0.15 -0.22 0.04 -0.04 1.46 1.08 2dmyA13 LYS 67 HD2 -0.09 0.02 -0.07 -0.04 1.69 1.51 2dmyA13 LYS 67 HD3 -0.08 0.07 -0.42 -0.04 1.68 1.20 2dmyA13 LYS 67 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.83 2dmyA13 LYS 67 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.82 2dmyA13 THR 68 H -0.17 0.00 -0.48 -0.55 8.28 7.09 2dmyA13 THR 68 HA -0.04 0.10 0.42 -0.75 4.39 4.11 2dmyA13 THR 68 HB -0.24 0.10 0.01 -0.04 4.32 4.15 2dmyA13 THR 68 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.12 2dmyA13 ALA 69 H -0.20 0.45 -0.13 -0.55 8.40 7.97 2dmyA13 ALA 69 HA -0.26 0.06 0.07 -0.75 4.34 3.46 2dmyA13 ALA 69 HB3 -0.02 0.05 0.12 -0.04 1.41 1.53 2dmyA13 LYS 70 H -0.12 0.53 -0.20 -0.55 8.42 8.08 2dmyA13 LYS 70 HA -0.10 0.00 0.31 -0.75 4.32 3.78 2dmyA13 LYS 70 HB2 -0.23 0.10 0.07 -0.04 1.87 1.78 2dmyA13 LYS 70 HB3 -0.50 -0.01 -0.09 -0.04 1.79 1.15 2dmyA13 LYS 70 HG2 -0.78 -0.02 -0.03 -0.04 1.46 0.59 2dmyA13 LYS 70 HG3 -0.14 -0.03 -0.03 -0.04 1.46 1.22 2dmyA13 LYS 70 HD2 -0.11 -0.00 -0.08 -0.04 1.69 1.46 2dmyA13 LYS 70 HD3 -0.18 0.02 -0.12 -0.04 1.68 1.36 2dmyA13 LYS 70 HE2 -0.32 -0.01 -0.06 -0.04 2.99 2.56 2dmyA13 LYS 70 HE3 -0.74 -0.01 -0.05 -0.04 2.99 2.16 2dmyA13 LEU 71 H -0.07 0.34 -0.40 -0.55 8.37 7.70 2dmyA13 LEU 71 HA -0.01 -0.04 0.35 -0.75 4.35 3.90 2dmyA13 LEU 71 HB2 -0.01 0.10 0.16 -0.04 1.64 1.85 2dmyA13 LEU 71 HB3 0.17 0.09 0.19 -0.04 1.64 2.05 2dmyA13 LEU 71 HG 0.08 0.02 -0.18 -0.04 1.64 1.51 2dmyA13 LEU 71 HD13 -0.00 0.05 0.03 -0.04 0.93 0.97 2dmyA13 LEU 71 HD23 0.00 -0.03 -0.16 -0.04 0.89 0.66 2dmyA13 HIS 72 H 0.29 0.78 -0.04 -0.55 8.41 8.89 2dmyA13 HIS 72 HA 0.08 -0.01 0.35 -0.75 4.63 4.29 2dmyA13 HIS 72 HB2 0.05 0.10 0.03 -0.04 3.26 3.41 2dmyA13 HIS 72 HB3 0.07 -0.05 -0.00 -0.04 3.20 3.18 2dmyA13 HIS 72 HD2 0.08 0.07 0.06 -0.04 6.97 7.14 2dmyA13 HIS 72 HE1 -0.03 -0.10 -0.00 -0.04 7.75 7.58 2dmyA13 VAL 73 H 0.13 0.57 -0.26 -0.55 8.24 8.13 2dmyA13 VAL 73 HA 0.12 -0.02 0.22 -0.75 4.13 3.69 2dmyA13 VAL 73 HB 0.12 0.20 0.08 -0.04 2.12 2.48 2dmyA13 VAL 73 HG13 0.14 -0.03 -0.23 -0.04 0.97 0.81 2dmyA13 VAL 73 HG23 0.13 0.03 -0.13 -0.04 0.95 0.94 2dmyA13 ALA 74 H 0.06 0.47 -0.18 -0.55 8.40 8.20 2dmyA13 ALA 74 HA -0.03 -0.01 0.36 -0.75 4.34 3.90 2dmyA13 ALA 74 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2dmyA13 VAL 75 H 0.04 0.50 -0.14 -0.55 8.24 8.08 2dmyA13 VAL 75 HA 0.01 -0.07 0.37 -0.75 4.13 3.68 2dmyA13 VAL 75 HB 0.04 0.20 0.19 -0.04 2.12 2.51 2dmyA13 VAL 75 HG13 -0.00 -0.04 -0.02 -0.04 0.97 0.86 2dmyA13 VAL 75 HG23 0.06 0.07 0.10 -0.04 0.95 1.14 2dmyA13 LYS 76 H 0.02 0.52 -0.27 -0.55 8.42 8.13 2dmyA13 LYS 76 HA 0.06 -0.02 0.42 -0.75 4.32 4.03 2dmyA13 LYS 76 HB2 0.08 0.20 0.17 -0.04 1.87 2.28 2dmyA13 LYS 76 HB3 0.28 -0.05 0.04 -0.04 1.79 2.02 2dmyA13 LYS 76 HG2 0.10 -0.05 0.04 -0.04 1.46 1.51 2dmyA13 LYS 76 HG3 0.09 0.17 0.02 -0.04 1.46 1.70 2dmyA13 LYS 76 HD2 0.13 -0.07 -0.10 -0.04 1.69 1.62 2dmyA13 LYS 76 HD3 0.18 -0.11 -0.13 -0.04 1.68 1.59 2dmyA13 LYS 76 HE2 0.14 0.09 0.12 -0.04 2.99 3.30 2dmyA13 LYS 76 HE3 0.18 -0.02 0.05 -0.04 2.99 3.16 2dmyA13 VAL 77 H -0.29 0.47 -0.06 -0.55 8.24 7.81 2dmyA13 VAL 77 HA -0.71 0.03 0.43 -0.75 4.13 3.12 2dmyA13 VAL 77 HB -0.25 0.10 0.20 -0.04 2.12 2.13 2dmyA13 VAL 77 HG13 -0.15 -0.01 -0.12 -0.04 0.97 0.66 2dmyA13 VAL 77 HG23 -1.01 0.02 -0.00 -0.04 0.95 -0.08 2dmyA13 LEU 78 H -0.06 0.59 -0.02 -0.55 8.37 8.34 2dmyA13 LEU 78 HA 0.13 0.00 0.33 -0.75 4.35 4.06 2dmyA13 LEU 78 HB2 0.03 0.09 0.05 -0.04 1.64 1.77 2dmyA13 LEU 78 HB3 0.11 -0.01 -0.12 -0.04 1.64 1.57 2dmyA13 LEU 78 HG -0.02 0.17 -0.05 -0.04 1.64 1.69 2dmyA13 LEU 78 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2dmyA13 LEU 78 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 2dmyA13 GLN 79 H 0.03 0.53 -0.24 -0.55 8.47 8.24 2dmyA13 GLN 79 HA 0.04 0.04 0.39 -0.75 4.36 4.07 2dmyA13 GLN 79 HB2 0.05 0.16 0.16 -0.04 2.15 2.49 2dmyA13 GLN 79 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 2dmyA13 GLN 79 HG2 0.02 0.15 0.10 -0.04 2.40 2.62 2dmyA13 GLN 79 HG3 0.01 -0.11 -0.03 -0.04 2.39 2.22 2dmyA13 GLN 79 HE21 -0.03 -0.09 -0.07 -0.04 6.97 6.73 2dmyA13 GLN 79 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.55 2dmyA13 ALA 80 H 0.09 0.43 -0.24 -0.55 8.40 8.14 2dmyA13 ALA 80 HA 0.07 -0.01 0.42 -0.75 4.34 4.07 2dmyA13 ALA 80 HB3 0.21 0.01 0.12 -0.04 1.41 1.72 2dmyA13 MET 81 H 0.09 0.49 -0.03 -0.55 8.47 8.47 2dmyA13 MET 81 HA 0.01 0.01 0.40 -0.75 4.52 4.19 2dmyA13 MET 81 HB2 0.21 0.02 0.03 -0.04 2.15 2.37 2dmyA13 MET 81 HB3 0.05 -0.05 0.03 -0.04 2.03 2.02 2dmyA13 MET 81 HG2 0.11 -0.02 -0.00 -0.04 2.63 2.67 2dmyA13 MET 81 HG3 0.12 0.13 -0.03 -0.04 2.56 2.74 2dmyA13 MET 81 HE3 0.06 -0.01 -0.12 -0.04 2.10 1.99 2dmyA13 GLY 82 H 0.00 0.30 -0.49 -0.55 8.43 7.70 2dmyA13 GLY 82 HA2 -0.05 0.07 0.24 -0.51 4.01 3.76 2dmyA13 GLY 82 HA3 -0.13 0.09 0.77 -0.51 4.01 4.23 2dmyA13 TYR 83 H 0.07 0.63 0.11 -0.55 8.29 8.54 2dmyA13 TYR 83 HA 0.00 0.20 0.80 -0.75 4.56 4.80 2dmyA13 TYR 83 HB2 -0.00 -0.04 0.02 -0.04 3.06 3.00 2dmyA13 TYR 83 HB3 -0.00 0.01 -0.11 -0.04 2.98 2.84 2dmyA13 TYR 83 HD2 0.00 -0.00 -0.04 -0.04 7.15 7.07 2dmyA13 TYR 83 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.73 2dmyA13 PRO 84 HA 0.04 0.04 0.41 -0.51 4.44 4.42 2dmyA13 PRO 84 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 2dmyA13 PRO 84 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2dmyA13 PRO 84 HG2 0.08 -0.02 0.12 -0.04 2.03 2.18 2dmyA13 PRO 84 HG3 0.08 0.03 0.08 -0.04 2.03 2.18 2dmyA13 PRO 84 HD2 0.33 0.06 0.17 -0.04 3.68 4.20 2dmyA13 PRO 84 HD3 0.13 0.21 0.18 -0.04 3.65 4.13 2dmyA13 THR 85 H 0.03 0.15 0.16 -0.55 8.28 8.06 2dmyA13 THR 85 HA 0.03 0.14 0.69 -0.75 4.39 4.50 2dmyA13 THR 85 HB 0.02 -0.18 0.08 -0.04 4.32 4.20 2dmyA13 THR 85 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 2dmyA13 GLY 86 H 0.04 0.05 0.14 -0.55 8.43 8.12 2dmyA13 GLY 86 HA2 0.04 0.20 0.81 -0.51 4.01 4.54 2dmyA13 GLY 86 HA3 0.06 0.12 0.41 -0.51 4.01 4.08 2dmyA13 PHE 87 H 0.13 0.08 0.16 -0.55 8.34 8.16 2dmyA13 PHE 87 HA -0.03 0.21 0.94 -0.75 4.62 4.99 2dmyA13 PHE 87 HB2 -0.03 0.02 -0.07 -0.04 3.15 3.03 2dmyA13 PHE 87 HB3 -0.05 -0.07 0.12 -0.04 3.06 3.03 2dmyA13 PHE 87 HD2 -0.09 -0.03 -0.10 -0.04 7.28 7.01 2dmyA13 PHE 87 HE2 -0.14 -0.02 -0.08 -0.04 7.38 7.09 2dmyA13 PHE 87 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.15 2dmyA13 ASP 88 H -0.49 0.22 0.10 -0.55 8.40 7.69 2dmyA13 ASP 88 HA -0.22 0.21 0.88 -0.75 4.63 4.75 2dmyA13 ASP 88 HB2 -0.11 0.00 0.03 -0.04 2.71 2.58 2dmyA13 ASP 88 HB3 -0.10 0.01 -0.17 -0.04 2.70 2.40 2dmyA13 ALA 89 H -0.15 0.21 0.02 -0.55 8.40 7.94 2dmyA13 ALA 89 HA -0.23 0.18 0.92 -0.75 4.34 4.45 2dmyA13 ALA 89 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 2dmyA13 ASP 90 H -0.14 0.25 -0.21 -0.55 8.40 7.76 2dmyA13 ASP 90 HA -0.04 0.00 0.48 -0.75 4.63 4.31 2dmyA13 ASP 90 HB2 -0.05 -0.04 -0.20 -0.04 2.71 2.37 2dmyA13 ASP 90 HB3 -0.03 -0.10 0.02 -0.04 2.70 2.55 2dmyA13 ILE 91 H -0.03 0.15 0.13 -0.55 8.25 7.95 2dmyA13 ILE 91 HA -0.04 0.21 0.68 -0.75 4.18 4.28 2dmyA13 ILE 91 HB -0.02 0.05 0.08 -0.04 1.89 1.96 2dmyA13 ILE 91 HG12 -0.02 -0.04 0.08 -0.04 1.49 1.46 2dmyA13 ILE 91 HG13 -0.02 0.04 -0.09 -0.04 1.21 1.11 2dmyA13 ILE 91 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.82 2dmyA13 ILE 91 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 2dmyA13 SER 92 H -0.02 -0.07 -0.03 -0.55 8.46 7.80 2dmyA13 SER 92 HA -0.01 0.16 0.67 -0.75 4.49 4.55 2dmyA13 SER 92 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 2dmyA13 SER 92 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2dmyA13 GLY 93 H -0.02 -0.06 -0.15 -0.55 8.43 7.66 2dmyA13 GLY 93 HA2 -0.02 0.00 0.21 -0.51 4.01 3.70 2dmyA13 GLY 93 HA3 -0.01 0.25 0.87 -0.51 4.01 4.60 2dmyA13 PRO 94 HA -0.00 0.10 0.40 -0.51 4.44 4.42 2dmyA13 PRO 94 HB2 -0.00 -0.03 -0.09 -0.04 2.28 2.12 2dmyA13 PRO 94 HB3 -0.00 0.05 0.06 -0.04 2.02 2.08 2dmyA13 PRO 94 HG2 -0.01 -0.02 -0.04 -0.04 2.03 1.93 2dmyA13 PRO 94 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 2dmyA13 PRO 94 HD2 -0.01 0.35 -0.09 -0.04 3.68 3.88 2dmyA13 PRO 94 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 2dmyA13 SER 95 H -0.00 0.20 0.05 -0.55 8.46 8.17 2dmyA13 SER 95 HA -0.00 0.05 0.70 -0.75 4.49 4.49 2dmyA13 SER 95 HB2 0.00 0.06 -0.24 -0.04 3.95 3.73 2dmyA13 SER 95 HB3 0.00 0.02 0.08 -0.04 3.93 3.98 2dmyA13 SER 96 H -0.00 0.11 0.06 -0.55 8.46 8.08 2dmyA13 SER 96 HA -0.00 0.00 0.34 -0.75 4.49 4.07 2dmyA13 SER 96 HB2 -0.00 -0.00 0.09 -0.04 3.95 4.00 2dmyA13 SER 96 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 2dmyA13 GLY 97 H -0.00 0.10 0.10 -0.55 8.43 8.08 2dmyA13 GLY 97 HA2 -0.01 0.00 0.20 -0.51 4.01 3.70 2dmyA13 GLY 97 HA3 -0.01 0.25 0.71 -0.51 4.01 4.45