============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 11 0.840 -72.273 39.038 99.994 -99.200 -91.000 PHE 18 1.000 -62.968 31.049 101.863 -99.200 -91.000 HIS 29 0.900 -79.473 14.122 103.001 -99.200 -91.000 TYR 38 0.840 -62.332 35.505 103.617 -99.200 -91.000 PHE 85 1.000 -73.484 7.093 96.071 -99.200 -91.000 TYR 89 0.840 -58.752 14.635 94.337 -99.200 -91.000 HIS 102 0.900 -57.644 14.178 101.529 -99.200 -91.000 TRP 103 1.040 -66.094 12.367 100.880 -99.200 -91.000 TRP6 103 1.020 -65.653 12.042 103.210 -99.200 -91.000 PHE 104 1.000 -64.045 5.752 97.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h0pA12 MET 1 HA 0.01 0.00 0.17 -0.75 4.52 3.95 2h0pA12 MET 1 HB2 0.02 -0.11 0.01 -0.04 2.15 2.03 2h0pA12 MET 1 HB3 0.02 0.02 -0.06 -0.04 2.03 1.97 2h0pA12 MET 1 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 2h0pA12 MET 1 HG3 0.01 0.02 0.04 -0.04 2.56 2.59 2h0pA12 MET 1 HE3 0.01 -0.02 0.03 -0.04 2.10 2.08 2h0pA12 GLU 2 H 0.03 0.08 -0.03 -0.55 8.60 8.13 2h0pA12 GLU 2 HA 0.10 0.17 0.48 -0.75 4.29 4.29 2h0pA12 GLU 2 HB2 0.05 0.01 0.08 -0.04 2.09 2.19 2h0pA12 GLU 2 HB3 0.04 0.06 -0.02 -0.04 1.99 2.03 2h0pA12 GLU 2 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2h0pA12 GLU 2 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 2h0pA12 LYS 3 H 0.04 0.01 0.14 -0.55 8.42 8.06 2h0pA12 LYS 3 HA 0.08 0.16 0.68 -0.75 4.32 4.48 2h0pA12 LYS 3 HB2 0.03 -0.06 0.13 -0.04 1.87 1.93 2h0pA12 LYS 3 HB3 0.03 0.03 0.04 -0.04 1.79 1.84 2h0pA12 LYS 3 HG2 0.06 -0.03 0.03 -0.04 1.46 1.48 2h0pA12 LYS 3 HG3 0.03 -0.00 0.06 -0.04 1.46 1.51 2h0pA12 LYS 3 HD2 0.07 0.01 0.11 -0.04 1.69 1.84 2h0pA12 LYS 3 HD3 0.05 0.04 0.08 -0.04 1.68 1.80 2h0pA12 LYS 3 HE2 0.03 -0.03 0.05 -0.04 2.99 3.00 2h0pA12 LYS 3 HE3 0.03 -0.05 0.05 -0.04 2.99 2.97 2h0pA12 LEU 4 H 0.01 -0.06 0.00 -0.55 8.37 7.78 2h0pA12 LEU 4 HA -0.02 0.08 0.48 -0.75 4.35 4.13 2h0pA12 LEU 4 HB2 -0.00 0.01 0.18 -0.04 1.64 1.79 2h0pA12 LEU 4 HB3 -0.01 0.04 0.11 -0.04 1.64 1.74 2h0pA12 LEU 4 HG -0.00 0.02 0.04 -0.04 1.64 1.66 2h0pA12 LEU 4 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2h0pA12 LEU 4 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 2h0pA12 ARG 5 H -0.08 0.64 0.15 -0.55 8.46 8.62 2h0pA12 ARG 5 HA -0.07 0.01 0.15 -0.75 4.34 3.68 2h0pA12 ARG 5 HB2 -0.12 -0.07 -0.08 -0.04 1.90 1.59 2h0pA12 ARG 5 HB3 -0.07 0.22 -0.05 -0.04 1.80 1.86 2h0pA12 ARG 5 HG2 -0.20 0.00 -0.59 -0.04 1.67 0.84 2h0pA12 ARG 5 HG3 -0.48 -0.10 -0.54 -0.04 1.67 0.51 2h0pA12 ARG 5 HD2 -0.00 0.11 -0.50 -0.04 3.22 2.78 2h0pA12 ARG 5 HD3 0.08 0.13 -0.25 -0.04 3.22 3.15 2h0pA12 ILE 6 H -0.10 0.18 0.04 -0.55 8.25 7.82 2h0pA12 ILE 6 HA -0.11 0.09 0.72 -0.75 4.18 4.13 2h0pA12 ILE 6 HB -0.06 0.05 0.11 -0.04 1.89 1.95 2h0pA12 ILE 6 HG12 -0.05 0.07 0.03 -0.04 1.49 1.50 2h0pA12 ILE 6 HG13 -0.07 -0.24 -0.08 -0.04 1.21 0.78 2h0pA12 ILE 6 HG23 -0.06 0.00 0.13 -0.04 0.93 0.96 2h0pA12 ILE 6 HD13 -0.05 0.01 0.02 -0.04 0.88 0.82 2h0pA12 LYS 7 H -0.20 0.36 0.19 -0.55 8.42 8.21 2h0pA12 LYS 7 HA -0.85 0.10 0.20 -0.75 4.32 3.02 2h0pA12 LYS 7 HB2 -0.11 -0.09 0.14 -0.04 1.87 1.77 2h0pA12 LYS 7 HB3 -0.10 0.06 -0.06 -0.04 1.79 1.66 2h0pA12 LYS 7 HG2 -0.71 0.06 -0.04 -0.04 1.46 0.73 2h0pA12 LYS 7 HG3 -0.22 0.15 0.16 -0.04 1.46 1.51 2h0pA12 LYS 7 HD2 0.00 -0.08 0.02 -0.04 1.69 1.60 2h0pA12 LYS 7 HD3 0.19 0.03 -0.00 -0.04 1.68 1.85 2h0pA12 LYS 7 HE2 0.08 -0.06 0.10 -0.04 2.99 3.08 2h0pA12 LYS 7 HE3 0.04 0.07 0.14 -0.04 2.99 3.20 2h0pA12 GLY 8 H -0.08 0.06 -0.03 -0.55 8.43 7.84 2h0pA12 GLY 8 HA2 0.00 0.18 0.26 -0.51 4.01 3.93 2h0pA12 GLY 8 HA3 -0.03 0.05 0.29 -0.51 4.01 3.82 2h0pA12 MET 9 H -0.06 -0.04 -0.58 -0.55 8.47 7.23 2h0pA12 MET 9 HA -0.02 0.13 0.78 -0.75 4.52 4.67 2h0pA12 MET 9 HB2 -0.03 -0.07 0.05 -0.04 2.15 2.05 2h0pA12 MET 9 HB3 -0.05 -0.02 0.14 -0.04 2.03 2.06 2h0pA12 MET 9 HG2 -0.02 0.02 0.04 -0.04 2.63 2.64 2h0pA12 MET 9 HG3 -0.02 -0.05 0.02 -0.04 2.56 2.46 2h0pA12 MET 9 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2h0pA12 SER 10 H -0.09 0.45 0.12 -0.55 8.46 8.39 2h0pA12 SER 10 HA -0.00 0.01 0.09 -0.75 4.49 3.83 2h0pA12 SER 10 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 2h0pA12 SER 10 HB3 -0.06 -0.12 0.10 -0.04 3.93 3.81 2h0pA12 TYR 11 H 0.05 0.46 -0.23 -0.55 8.29 8.02 2h0pA12 TYR 11 HA -0.01 0.10 0.78 -0.75 4.56 4.68 2h0pA12 TYR 11 HB2 -0.02 0.19 -0.03 -0.04 3.06 3.16 2h0pA12 TYR 11 HB3 -0.02 -0.19 -0.09 -0.04 2.98 2.64 2h0pA12 TYR 11 HD2 -0.02 0.05 -0.26 -0.04 7.15 6.88 2h0pA12 TYR 11 HE2 -0.02 0.05 -0.13 -0.04 6.85 6.71 2h0pA12 THR 12 H 0.06 0.20 -0.03 -0.55 8.28 7.95 2h0pA12 THR 12 HA 0.03 0.05 0.30 -0.75 4.39 4.01 2h0pA12 THR 12 HB 0.01 -0.02 0.05 -0.04 4.32 4.31 2h0pA12 THR 12 HG23 0.02 0.02 -0.05 -0.04 1.22 1.18 2h0pA12 MET 13 H -0.01 0.16 -0.03 -0.55 8.47 8.04 2h0pA12 MET 13 HA -0.10 0.21 0.71 -0.75 4.52 4.59 2h0pA12 MET 13 HB2 -0.10 -0.04 0.19 -0.04 2.15 2.16 2h0pA12 MET 13 HB3 -0.19 0.03 0.17 -0.04 2.03 2.00 2h0pA12 MET 13 HG2 -0.29 -0.11 -0.38 -0.04 2.63 1.81 2h0pA12 MET 13 HG3 -0.82 0.00 -0.09 -0.04 2.56 1.61 2h0pA12 MET 13 HE3 -0.31 -0.02 -0.06 -0.04 2.10 1.67 2h0pA12 CYS 14 H -0.03 0.27 0.17 -0.55 8.50 8.35 2h0pA12 CYS 14 HA -0.01 -0.00 -0.10 -0.75 4.58 3.71 2h0pA12 CYS 14 HB2 0.13 0.06 0.12 -0.04 2.97 3.24 2h0pA12 CYS 14 HB3 0.04 -0.04 -0.07 -0.04 2.97 2.87 2h0pA12 SER 15 H 0.03 0.22 0.19 -0.55 8.46 8.35 2h0pA12 SER 15 HA 0.08 0.03 0.59 -0.75 4.49 4.43 2h0pA12 SER 15 HB2 0.04 -0.04 0.10 -0.04 3.95 4.01 2h0pA12 SER 15 HB3 0.03 0.06 0.13 -0.04 3.93 4.12 2h0pA12 GLY 16 H 0.12 -0.05 -0.38 -0.55 8.43 7.57 2h0pA12 GLY 16 HA2 0.04 0.15 0.50 -0.51 4.01 4.18 2h0pA12 GLY 16 HA3 0.09 -0.04 0.25 -0.51 4.01 3.80 2h0pA12 LYS 17 H -0.10 0.09 0.16 -0.55 8.42 8.02 2h0pA12 LYS 17 HA 0.08 0.29 0.44 -0.75 4.32 4.38 2h0pA12 LYS 17 HB2 -0.06 -0.00 0.14 -0.04 1.87 1.90 2h0pA12 LYS 17 HB3 -0.15 -0.08 -0.12 -0.04 1.79 1.40 2h0pA12 LYS 17 HG2 0.03 0.07 0.20 -0.04 1.46 1.73 2h0pA12 LYS 17 HG3 0.03 0.12 0.15 -0.04 1.46 1.71 2h0pA12 LYS 17 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2h0pA12 LYS 17 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 2h0pA12 LYS 17 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 2h0pA12 LYS 17 HE3 -0.09 -0.09 -0.12 -0.04 2.99 2.65 2h0pA12 PHE 18 H 0.17 0.35 0.29 -0.55 8.34 8.60 2h0pA12 PHE 18 HA 0.06 -0.00 0.93 -0.75 4.62 4.86 2h0pA12 PHE 18 HB2 0.05 0.09 0.05 -0.04 3.15 3.30 2h0pA12 PHE 18 HB3 0.06 0.04 0.12 -0.04 3.06 3.24 2h0pA12 PHE 18 HD2 0.12 0.06 -0.24 -0.04 7.28 7.17 2h0pA12 PHE 18 HE2 0.04 0.09 -0.14 -0.04 7.38 7.33 2h0pA12 PHE 18 HZ -0.18 -0.05 -0.14 -0.04 7.32 6.91 2h0pA12 SER 19 H 0.18 0.70 0.33 -0.55 8.46 9.12 2h0pA12 SER 19 HA 0.07 0.14 0.64 -0.75 4.49 4.59 2h0pA12 SER 19 HB2 0.03 0.06 -0.04 -0.04 3.95 3.96 2h0pA12 SER 19 HB3 0.02 0.02 -0.04 -0.04 3.93 3.89 2h0pA12 ILE 20 H 0.05 0.19 0.06 -0.55 8.25 8.01 2h0pA12 ILE 20 HA 0.04 0.11 0.80 -0.75 4.18 4.38 2h0pA12 ILE 20 HB 0.04 0.01 0.08 -0.04 1.89 1.98 2h0pA12 ILE 20 HG12 0.05 -0.01 -0.05 -0.04 1.49 1.44 2h0pA12 ILE 20 HG13 0.04 -0.05 -0.30 -0.04 1.21 0.86 2h0pA12 ILE 20 HG23 0.04 0.01 0.09 -0.04 0.93 1.03 2h0pA12 ILE 20 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 2h0pA12 ASP 21 H 0.03 0.58 0.37 -0.55 8.40 8.84 2h0pA12 ASP 21 HA 0.03 0.11 0.51 -0.75 4.63 4.53 2h0pA12 ASP 21 HB2 0.05 0.01 -0.28 -0.04 2.71 2.46 2h0pA12 ASP 21 HB3 0.04 0.03 -0.38 -0.04 2.70 2.35 2h0pA12 LYS 22 H 0.01 0.44 0.25 -0.55 8.42 8.57 2h0pA12 LYS 22 HA 0.02 0.03 0.08 -0.75 4.32 3.69 2h0pA12 LYS 22 HB2 0.01 0.08 0.17 -0.04 1.87 2.08 2h0pA12 LYS 22 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 2h0pA12 LYS 22 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 2h0pA12 LYS 22 HG3 0.01 -0.02 0.08 -0.04 1.46 1.50 2h0pA12 LYS 22 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2h0pA12 LYS 22 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2h0pA12 LYS 22 HE2 -0.01 -0.08 -0.05 -0.04 2.99 2.81 2h0pA12 LYS 22 HE3 -0.02 -0.06 -0.16 -0.04 2.99 2.71 2h0pA12 GLU 23 H 0.03 0.13 0.04 -0.55 8.60 8.25 2h0pA12 GLU 23 HA 0.03 -0.01 0.44 -0.75 4.29 4.00 2h0pA12 GLU 23 HB2 0.09 0.02 0.14 -0.04 2.09 2.30 2h0pA12 GLU 23 HB3 0.07 0.02 0.13 -0.04 1.99 2.17 2h0pA12 GLU 23 HG2 0.06 0.04 0.02 -0.04 2.34 2.41 2h0pA12 GLU 23 HG3 0.04 -0.07 0.06 -0.04 2.34 2.32 2h0pA12 MET 24 H -0.02 -0.10 0.15 -0.55 8.47 7.95 2h0pA12 MET 24 HA -0.30 0.19 0.50 -0.75 4.52 4.15 2h0pA12 MET 24 HB2 -0.44 -0.08 0.07 -0.04 2.15 1.67 2h0pA12 MET 24 HB3 -2.02 0.01 -0.19 -0.04 2.03 -0.21 2h0pA12 MET 24 HG2 -0.69 -0.02 -0.25 -0.04 2.63 1.63 2h0pA12 MET 24 HG3 -0.35 -0.00 -0.15 -0.04 2.56 2.02 2h0pA12 MET 24 HE3 -0.02 -0.02 -0.18 -0.04 2.10 1.84 2h0pA12 ALA 25 H -0.22 0.28 0.10 -0.55 8.40 8.02 2h0pA12 ALA 25 HA 0.15 0.17 0.87 -0.75 4.34 4.77 2h0pA12 ALA 25 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 2h0pA12 GLU 26 H 0.30 0.20 0.16 -0.55 8.60 8.72 2h0pA12 GLU 26 HA 0.08 0.16 0.74 -0.75 4.29 4.51 2h0pA12 GLU 26 HB2 0.47 -0.05 0.16 -0.04 2.09 2.63 2h0pA12 GLU 26 HB3 0.18 0.02 0.02 -0.04 1.99 2.17 2h0pA12 GLU 26 HG2 0.13 0.08 0.03 -0.04 2.34 2.54 2h0pA12 GLU 26 HG3 0.30 -0.00 -0.12 -0.04 2.34 2.47 2h0pA12 THR 27 H 0.05 0.69 0.29 -0.55 8.28 8.76 2h0pA12 THR 27 HA 0.05 0.20 0.72 -0.75 4.39 4.60 2h0pA12 THR 27 HB 0.08 -0.11 0.13 -0.04 4.32 4.38 2h0pA12 THR 27 HG23 0.02 0.05 -0.15 -0.04 1.22 1.11 2h0pA12 GLN 28 H 0.06 0.16 0.18 -0.55 8.47 8.33 2h0pA12 GLN 28 HA 0.06 0.18 0.67 -0.75 4.36 4.52 2h0pA12 GLN 28 HB2 0.05 0.06 0.09 -0.04 2.15 2.30 2h0pA12 GLN 28 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 2h0pA12 GLN 28 HG2 0.03 0.05 0.05 -0.04 2.40 2.49 2h0pA12 GLN 28 HG3 0.04 -0.00 0.14 -0.04 2.39 2.52 2h0pA12 GLN 28 HE21 0.02 0.04 -0.06 -0.04 6.97 6.93 2h0pA12 GLN 28 HE22 0.01 0.01 -0.05 -0.04 7.69 7.61 2h0pA12 HIS 29 H 0.15 0.01 -0.09 -0.55 8.41 7.93 2h0pA12 HIS 29 HA 0.02 0.15 0.49 -0.75 4.63 4.54 2h0pA12 HIS 29 HB2 0.01 0.03 0.08 -0.04 3.26 3.34 2h0pA12 HIS 29 HB3 0.00 -0.08 0.04 -0.04 3.20 3.12 2h0pA12 HIS 29 HD2 0.01 0.05 0.10 -0.04 6.97 7.08 2h0pA12 HIS 29 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 2h0pA12 GLY 30 H 0.07 0.24 -0.70 -0.55 8.43 7.49 2h0pA12 GLY 30 HA2 0.05 0.08 0.32 -0.51 4.01 3.96 2h0pA12 GLY 30 HA3 0.02 0.09 0.39 -0.51 4.01 4.00 2h0pA12 THR 31 H -0.13 -0.12 -0.55 -0.55 8.28 6.93 2h0pA12 THR 31 HA -0.17 0.21 0.67 -0.75 4.39 4.34 2h0pA12 THR 31 HB -0.12 -0.01 0.02 -0.04 4.32 4.17 2h0pA12 THR 31 HG23 -0.44 0.03 -0.12 -0.04 1.22 0.65 2h0pA12 THR 32 H -0.18 0.81 0.41 -0.55 8.28 8.77 2h0pA12 THR 32 HA -0.14 0.21 0.70 -0.75 4.39 4.41 2h0pA12 THR 32 HB -0.26 0.02 -0.21 -0.04 4.32 3.83 2h0pA12 THR 32 HG23 -0.86 0.03 -0.11 -0.04 1.22 0.24 2h0pA12 VAL 33 H -0.17 0.71 0.22 -0.55 8.24 8.44 2h0pA12 VAL 33 HA -0.12 0.26 0.92 -0.75 4.13 4.43 2h0pA12 VAL 33 HB -0.06 0.03 0.17 -0.04 2.12 2.23 2h0pA12 VAL 33 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.70 2h0pA12 VAL 33 HG23 -0.04 -0.00 -0.12 -0.04 0.95 0.75 2h0pA12 VAL 34 H -0.14 0.60 0.30 -0.55 8.24 8.45 2h0pA12 VAL 34 HA -0.12 0.34 0.60 -0.75 4.13 4.20 2h0pA12 VAL 34 HB -0.09 -0.04 -0.09 -0.04 2.12 1.86 2h0pA12 VAL 34 HG13 -0.09 -0.01 -0.04 -0.04 0.97 0.80 2h0pA12 VAL 34 HG23 -0.20 0.03 -0.05 -0.04 0.95 0.68 2h0pA12 LYS 35 H -0.04 0.63 0.28 -0.55 8.42 8.74 2h0pA12 LYS 35 HA -0.02 0.18 0.65 -0.75 4.32 4.38 2h0pA12 LYS 35 HB2 -0.01 0.03 -0.07 -0.04 1.87 1.78 2h0pA12 LYS 35 HB3 0.00 -0.05 -0.06 -0.04 1.79 1.64 2h0pA12 LYS 35 HG2 0.01 0.06 -0.23 -0.04 1.46 1.26 2h0pA12 LYS 35 HG3 0.00 -0.05 -0.09 -0.04 1.46 1.28 2h0pA12 LYS 35 HD2 0.02 -0.04 -0.31 -0.04 1.69 1.32 2h0pA12 LYS 35 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.51 2h0pA12 LYS 35 HE2 0.01 -0.04 -0.08 -0.04 2.99 2.84 2h0pA12 LYS 35 HE3 0.01 -0.02 -0.16 -0.04 2.99 2.77 2h0pA12 VAL 36 H 0.01 0.72 0.25 -0.55 8.24 8.66 2h0pA12 VAL 36 HA 0.06 0.21 1.00 -0.75 4.13 4.63 2h0pA12 VAL 36 HB 0.08 0.02 0.07 -0.04 2.12 2.25 2h0pA12 VAL 36 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.81 2h0pA12 VAL 36 HG23 0.08 -0.02 -0.16 -0.04 0.95 0.81 2h0pA12 LYS 37 H 0.17 0.47 0.38 -0.55 8.42 8.88 2h0pA12 LYS 37 HA 0.14 0.22 0.57 -0.75 4.32 4.50 2h0pA12 LYS 37 HB2 0.06 -0.02 -0.04 -0.04 1.87 1.83 2h0pA12 LYS 37 HB3 0.07 -0.09 0.04 -0.04 1.79 1.76 2h0pA12 LYS 37 HG2 0.07 0.24 0.11 -0.04 1.46 1.83 2h0pA12 LYS 37 HG3 0.04 -0.09 -0.11 -0.04 1.46 1.27 2h0pA12 LYS 37 HD2 -0.01 -0.07 -0.25 -0.04 1.69 1.32 2h0pA12 LYS 37 HD3 -0.00 0.10 -0.09 -0.04 1.68 1.65 2h0pA12 LYS 37 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.82 2h0pA12 LYS 37 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 2h0pA12 TYR 38 H 0.20 0.47 0.27 -0.55 8.29 8.69 2h0pA12 TYR 38 HA -0.44 0.08 0.87 -0.75 4.56 4.32 2h0pA12 TYR 38 HB2 0.05 -0.02 -0.01 -0.04 3.06 3.04 2h0pA12 TYR 38 HB3 -0.05 0.15 0.02 -0.04 2.98 3.06 2h0pA12 TYR 38 HD2 -1.16 0.11 -0.24 -0.04 7.15 5.83 2h0pA12 TYR 38 HE2 -0.32 0.04 -0.30 -0.04 6.85 6.24 2h0pA12 GLU 39 H -0.85 0.63 0.39 -0.55 8.60 8.22 2h0pA12 GLU 39 HA -0.37 0.12 0.76 -0.75 4.29 4.05 2h0pA12 GLU 39 HB2 -0.22 0.02 -0.35 -0.04 2.09 1.51 2h0pA12 GLU 39 HB3 -0.19 -0.00 -0.04 -0.04 1.99 1.72 2h0pA12 GLU 39 HG2 -0.12 0.10 -0.24 -0.04 2.34 2.04 2h0pA12 GLU 39 HG3 -0.09 -0.06 -0.69 -0.04 2.34 1.46 2h0pA12 GLY 40 H -1.45 0.38 0.19 -0.55 8.43 7.00 2h0pA12 GLY 40 HA2 -0.29 0.08 0.33 -0.51 4.01 3.62 2h0pA12 GLY 40 HA3 -0.35 -0.08 0.33 -0.51 4.01 3.40 2h0pA12 ALA 41 H -0.79 0.03 -0.14 -0.55 8.40 6.94 2h0pA12 ALA 41 HA -0.08 0.22 0.72 -0.75 4.34 4.44 2h0pA12 ALA 41 HB3 0.08 0.03 -0.12 -0.04 1.41 1.37 2h0pA12 GLY 42 H -0.21 0.11 -0.08 -0.55 8.43 7.71 2h0pA12 GLY 42 HA2 -0.02 -0.04 0.40 -0.51 4.01 3.83 2h0pA12 GLY 42 HA3 0.00 0.17 0.41 -0.51 4.01 4.08 2h0pA12 ALA 43 H 0.11 0.46 -0.56 -0.55 8.40 7.87 2h0pA12 ALA 43 HA 0.06 0.09 0.32 -0.75 4.34 4.05 2h0pA12 ALA 43 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2h0pA12 PRO 44 HA 0.00 0.04 0.12 -0.51 4.44 4.09 2h0pA12 PRO 44 HB2 0.06 -0.01 -0.13 -0.04 2.28 2.15 2h0pA12 PRO 44 HB3 0.12 0.11 0.18 -0.04 2.02 2.40 2h0pA12 PRO 44 HG2 0.09 -0.00 0.02 -0.04 2.03 2.09 2h0pA12 PRO 44 HG3 0.06 0.26 0.06 -0.04 2.03 2.36 2h0pA12 PRO 44 HD2 0.00 0.08 0.11 -0.04 3.68 3.83 2h0pA12 PRO 44 HD3 0.03 0.09 0.15 -0.04 3.65 3.88 2h0pA12 CYS 45 H -0.01 0.76 0.31 -0.55 8.50 9.00 2h0pA12 CYS 45 HA -0.24 0.08 0.56 -0.75 4.58 4.22 2h0pA12 CYS 45 HB2 -0.06 -0.08 -0.30 -0.04 2.97 2.48 2h0pA12 CYS 45 HB3 -0.07 0.14 -0.23 -0.04 2.97 2.77 2h0pA12 LYS 46 H -0.03 0.11 0.12 -0.55 8.42 8.06 2h0pA12 LYS 46 HA 0.08 0.16 0.48 -0.75 4.32 4.29 2h0pA12 LYS 46 HB2 0.05 0.30 -0.00 -0.04 1.87 2.18 2h0pA12 LYS 46 HB3 0.19 0.05 -0.07 -0.04 1.79 1.92 2h0pA12 LYS 46 HG2 0.10 -0.18 -0.26 -0.04 1.46 1.08 2h0pA12 LYS 46 HG3 0.03 -0.15 -0.22 -0.04 1.46 1.07 2h0pA12 LYS 46 HD2 0.04 0.00 -0.14 -0.04 1.69 1.56 2h0pA12 LYS 46 HD3 0.02 -0.02 -0.12 -0.04 1.68 1.52 2h0pA12 LYS 46 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 2h0pA12 LYS 46 HE3 0.10 -0.07 -0.14 -0.04 2.99 2.85 2h0pA12 VAL 47 H -0.03 0.66 -0.27 -0.55 8.24 8.05 2h0pA12 VAL 47 HA -0.08 0.16 0.59 -0.75 4.13 4.05 2h0pA12 VAL 47 HB -0.67 0.03 -0.18 -0.04 2.12 1.26 2h0pA12 VAL 47 HG13 0.01 -0.02 -0.50 -0.04 0.97 0.42 2h0pA12 VAL 47 HG23 -0.45 0.00 -0.32 -0.04 0.95 0.15 2h0pA12 PRO 48 HA -0.06 0.12 0.22 -0.51 4.44 4.21 2h0pA12 PRO 48 HB2 -0.03 0.15 -0.01 -0.04 2.28 2.35 2h0pA12 PRO 48 HB3 -0.01 0.02 -0.11 -0.04 2.02 1.87 2h0pA12 PRO 48 HG2 0.09 0.04 -0.02 -0.04 2.03 2.09 2h0pA12 PRO 48 HG3 0.04 0.01 -0.05 -0.04 2.03 1.99 2h0pA12 PRO 48 HD2 -0.36 -0.01 0.05 -0.04 3.68 3.32 2h0pA12 PRO 48 HD3 -0.16 0.09 0.15 -0.04 3.65 3.69 2h0pA12 ILE 49 H -0.09 0.35 0.30 -0.55 8.25 8.26 2h0pA12 ILE 49 HA -0.10 0.42 1.09 -0.75 4.18 4.84 2h0pA12 ILE 49 HB -0.09 0.02 0.10 -0.04 1.89 1.88 2h0pA12 ILE 49 HG12 -0.19 0.05 -0.19 -0.04 1.49 1.13 2h0pA12 ILE 49 HG13 -0.18 0.03 -0.35 -0.04 1.21 0.67 2h0pA12 ILE 49 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 2h0pA12 ILE 49 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.56 2h0pA12 GLU 50 H -0.05 0.69 0.36 -0.55 8.60 9.06 2h0pA12 GLU 50 HA -0.03 0.14 0.67 -0.75 4.29 4.32 2h0pA12 GLU 50 HB2 -0.00 -0.01 -0.10 -0.04 2.09 1.94 2h0pA12 GLU 50 HB3 -0.00 -0.06 -0.05 -0.04 1.99 1.84 2h0pA12 GLU 50 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.23 2h0pA12 GLU 50 HG3 -0.02 0.01 -0.37 -0.04 2.34 1.93 2h0pA12 ILE 51 H -0.02 0.23 0.14 -0.55 8.25 8.05 2h0pA12 ILE 51 HA 0.00 0.23 0.51 -0.75 4.18 4.16 2h0pA12 ILE 51 HB -0.03 -0.13 0.06 -0.04 1.89 1.75 2h0pA12 ILE 51 HG12 -0.06 0.14 -0.14 -0.04 1.49 1.38 2h0pA12 ILE 51 HG13 -0.07 -0.06 -0.29 -0.04 1.21 0.75 2h0pA12 ILE 51 HG23 -0.01 0.04 -0.27 -0.04 0.93 0.65 2h0pA12 ILE 51 HD13 -0.11 0.01 -0.25 -0.04 0.88 0.49 2h0pA12 ARG 52 H 0.06 0.82 0.13 -0.55 8.46 8.92 2h0pA12 ARG 52 HA 0.04 0.19 0.90 -0.75 4.34 4.71 2h0pA12 ARG 52 HB2 0.10 0.15 -0.03 -0.04 1.90 2.08 2h0pA12 ARG 52 HB3 0.06 -0.22 -0.17 -0.04 1.80 1.43 2h0pA12 ARG 52 HG2 0.03 -0.04 -0.49 -0.04 1.67 1.13 2h0pA12 ARG 52 HG3 0.04 -0.03 -0.33 -0.04 1.67 1.31 2h0pA12 ARG 52 HD2 0.04 0.11 -0.28 -0.04 3.22 3.06 2h0pA12 ARG 52 HD3 0.03 -0.11 -0.76 -0.04 3.22 2.35 2h0pA12 ASP 53 H 0.06 0.61 0.26 -0.55 8.40 8.79 2h0pA12 ASP 53 HA 0.10 0.18 0.48 -0.75 4.63 4.64 2h0pA12 ASP 53 HB2 0.07 -0.03 0.18 -0.04 2.71 2.89 2h0pA12 ASP 53 HB3 0.05 0.19 0.14 -0.04 2.70 3.04 2h0pA12 VAL 54 H 0.13 0.20 0.12 -0.55 8.24 8.15 2h0pA12 VAL 54 HA 0.42 0.13 0.28 -0.75 4.13 4.20 2h0pA12 VAL 54 HB 0.14 0.07 0.04 -0.04 2.12 2.33 2h0pA12 VAL 54 HG13 0.21 0.02 -0.02 -0.04 0.97 1.13 2h0pA12 VAL 54 HG23 0.07 0.01 0.02 -0.04 0.95 1.02 2h0pA12 ASN 55 H 0.05 -0.01 -0.25 -0.55 8.53 7.77 2h0pA12 ASN 55 HA -0.03 0.16 0.40 -0.75 4.76 4.54 2h0pA12 ASN 55 HB2 0.02 -0.13 -0.00 -0.04 2.88 2.73 2h0pA12 ASN 55 HB3 0.00 0.08 0.05 -0.04 2.79 2.88 2h0pA12 ASN 55 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2h0pA12 ASN 55 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 2h0pA12 LYS 56 H 0.06 0.35 -0.54 -0.55 8.42 7.73 2h0pA12 LYS 56 HA 0.08 0.06 0.13 -0.75 4.32 3.83 2h0pA12 LYS 56 HB2 -0.03 0.09 0.03 -0.04 1.87 1.92 2h0pA12 LYS 56 HB3 0.02 -0.02 0.03 -0.04 1.79 1.78 2h0pA12 LYS 56 HG2 -0.14 0.08 -0.21 -0.04 1.46 1.14 2h0pA12 LYS 56 HG3 -0.18 0.05 -0.56 -0.04 1.46 0.73 2h0pA12 LYS 56 HD2 -0.14 -0.01 -0.10 -0.04 1.69 1.39 2h0pA12 LYS 56 HD3 -0.20 -0.04 -0.12 -0.04 1.68 1.28 2h0pA12 LYS 56 HE2 -0.33 -0.01 -0.06 -0.04 2.99 2.54 2h0pA12 LYS 56 HE3 -0.48 -0.04 -0.07 -0.04 2.99 2.36 2h0pA12 GLU 57 H 0.03 -0.16 -0.24 -0.55 8.60 7.68 2h0pA12 GLU 57 HA 0.01 0.22 0.69 -0.75 4.29 4.45 2h0pA12 GLU 57 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 2h0pA12 GLU 57 HB3 0.01 0.10 -0.09 -0.04 1.99 1.97 2h0pA12 GLU 57 HG2 0.01 0.13 -0.22 -0.04 2.34 2.22 2h0pA12 GLU 57 HG3 0.02 -0.21 -0.03 -0.04 2.34 2.08 2h0pA12 LYS 58 H 0.03 -0.11 0.10 -0.55 8.42 7.88 2h0pA12 LYS 58 HA 0.02 0.22 0.79 -0.75 4.32 4.59 2h0pA12 LYS 58 HB2 0.03 -0.09 0.08 -0.04 1.87 1.84 2h0pA12 LYS 58 HB3 0.02 0.14 0.03 -0.04 1.79 1.93 2h0pA12 LYS 58 HG2 0.02 0.11 -0.16 -0.04 1.46 1.39 2h0pA12 LYS 58 HG3 0.02 -0.15 -0.06 -0.04 1.46 1.23 2h0pA12 LYS 58 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2h0pA12 LYS 58 HD3 0.02 0.07 -0.02 -0.04 1.68 1.70 2h0pA12 LYS 58 HE2 0.02 0.04 -0.01 -0.04 2.99 2.99 2h0pA12 LYS 58 HE3 0.01 0.03 -0.04 -0.04 2.99 2.96 2h0pA12 VAL 59 H 0.01 0.17 0.18 -0.55 8.24 8.05 2h0pA12 VAL 59 HA 0.01 0.13 0.60 -0.75 4.13 4.12 2h0pA12 VAL 59 HB 0.00 0.01 0.14 -0.04 2.12 2.23 2h0pA12 VAL 59 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 2h0pA12 VAL 59 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2h0pA12 VAL 60 H 0.00 0.68 0.44 -0.55 8.24 8.81 2h0pA12 VAL 60 HA -0.00 0.15 0.76 -0.75 4.13 4.28 2h0pA12 VAL 60 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 2h0pA12 VAL 60 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 2h0pA12 VAL 60 HG23 0.01 -0.01 -0.39 -0.04 0.95 0.52 2h0pA12 GLY 61 H -0.02 0.08 0.24 -0.55 8.43 8.18 2h0pA12 GLY 61 HA2 -0.06 0.32 0.79 -0.51 4.01 4.55 2h0pA12 GLY 61 HA3 -0.06 -0.09 0.23 -0.51 4.01 3.59 2h0pA12 ARG 62 H -0.08 0.72 0.21 -0.55 8.46 8.77 2h0pA12 ARG 62 HA -0.04 0.12 0.73 -0.75 4.34 4.40 2h0pA12 ARG 62 HB2 -0.06 -0.01 0.16 -0.04 1.90 1.95 2h0pA12 ARG 62 HB3 -0.04 0.02 -0.04 -0.04 1.80 1.70 2h0pA12 ARG 62 HG2 -0.03 -0.00 -0.05 -0.04 1.67 1.55 2h0pA12 ARG 62 HG3 -0.03 0.10 -0.39 -0.04 1.67 1.30 2h0pA12 ARG 62 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2h0pA12 ARG 62 HD3 -0.02 -0.00 -0.09 -0.04 3.22 3.06 2h0pA12 ILE 63 H -0.05 0.22 0.01 -0.55 8.25 7.88 2h0pA12 ILE 63 HA -0.07 -0.07 0.69 -0.75 4.18 3.98 2h0pA12 ILE 63 HB -0.05 0.17 -0.05 -0.04 1.89 1.91 2h0pA12 ILE 63 HG12 -0.06 0.07 -0.00 -0.04 1.49 1.46 2h0pA12 ILE 63 HG13 -0.06 -0.11 -0.08 -0.04 1.21 0.92 2h0pA12 ILE 63 HG23 -0.07 0.00 -0.05 -0.04 0.93 0.77 2h0pA12 ILE 63 HD13 -0.04 0.01 0.04 -0.04 0.88 0.86 2h0pA12 ILE 64 H -0.06 0.21 0.39 -0.55 8.25 8.24 2h0pA12 ILE 64 HA -0.01 0.10 0.46 -0.75 4.18 3.97 2h0pA12 ILE 64 HB -0.02 -0.03 -0.16 -0.04 1.89 1.63 2h0pA12 ILE 64 HG12 -0.08 0.03 0.01 -0.04 1.49 1.41 2h0pA12 ILE 64 HG13 -0.08 -0.02 -0.08 -0.04 1.21 0.98 2h0pA12 ILE 64 HG23 0.09 -0.01 -0.09 -0.04 0.93 0.88 2h0pA12 ILE 64 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 2h0pA12 SER 65 H -0.04 0.59 0.15 -0.55 8.46 8.62 2h0pA12 SER 65 HA -0.01 0.03 0.42 -0.75 4.49 4.17 2h0pA12 SER 65 HB2 -0.03 -0.29 0.29 -0.04 3.95 3.87 2h0pA12 SER 65 HB3 -0.04 0.08 0.17 -0.04 3.93 4.09 2h0pA12 SER 66 H -0.02 0.39 -0.98 -0.55 8.46 7.31 2h0pA12 SER 66 HA -0.02 0.06 0.21 -0.75 4.49 3.99 2h0pA12 SER 66 HB2 -0.02 -0.03 -0.07 -0.04 3.95 3.78 2h0pA12 SER 66 HB3 -0.02 0.15 0.13 -0.04 3.93 4.15 2h0pA12 THR 67 H -0.02 0.08 0.08 -0.55 8.28 7.87 2h0pA12 THR 67 HA -0.03 0.06 0.60 -0.75 4.39 4.26 2h0pA12 THR 67 HB -0.01 0.13 0.27 -0.04 4.32 4.67 2h0pA12 THR 67 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 2h0pA12 PRO 68 HA -0.03 0.09 0.19 -0.51 4.44 4.19 2h0pA12 PRO 68 HB2 -0.09 0.00 -0.03 -0.04 2.28 2.12 2h0pA12 PRO 68 HB3 -0.07 0.01 0.01 -0.04 2.02 1.92 2h0pA12 PRO 68 HG2 -0.09 -0.04 0.02 -0.04 2.03 1.89 2h0pA12 PRO 68 HG3 -0.06 0.07 0.02 -0.04 2.03 2.01 2h0pA12 PRO 68 HD2 -0.06 0.12 0.25 -0.04 3.68 3.95 2h0pA12 PRO 68 HD3 -0.05 0.23 0.36 -0.04 3.65 4.15 2h0pA12 LEU 69 H -0.01 0.24 0.18 -0.55 8.37 8.24 2h0pA12 LEU 69 HA 0.04 -0.01 0.67 -0.75 4.35 4.29 2h0pA12 LEU 69 HB2 0.07 0.18 0.21 -0.04 1.64 2.06 2h0pA12 LEU 69 HB3 0.03 0.04 -0.12 -0.04 1.64 1.55 2h0pA12 LEU 69 HG 0.02 -0.01 -0.09 -0.04 1.64 1.51 2h0pA12 LEU 69 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2h0pA12 LEU 69 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 2h0pA12 ALA 70 H 0.06 0.76 0.24 -0.55 8.40 8.91 2h0pA12 ALA 70 HA 0.08 0.14 0.56 -0.75 4.34 4.36 2h0pA12 ALA 70 HB3 0.11 0.04 -0.06 -0.04 1.41 1.46 2h0pA12 GLU 71 H 0.06 0.21 0.11 -0.55 8.60 8.43 2h0pA12 GLU 71 HA 0.06 0.14 0.71 -0.75 4.29 4.45 2h0pA12 GLU 71 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 2h0pA12 GLU 71 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 2h0pA12 GLU 71 HG2 0.03 -0.04 -0.11 -0.04 2.34 2.18 2h0pA12 GLU 71 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 2h0pA12 ASN 72 H 0.08 0.23 0.01 -0.55 8.53 8.30 2h0pA12 ASN 72 HA 0.09 0.21 0.12 -0.75 4.76 4.43 2h0pA12 ASN 72 HB2 0.05 -0.05 -0.34 -0.04 2.88 2.50 2h0pA12 ASN 72 HB3 0.05 -0.19 -0.07 -0.04 2.79 2.54 2h0pA12 ASN 72 HD21 0.05 0.57 0.50 -0.04 7.03 8.11 2h0pA12 ASN 72 HD22 0.03 -0.09 0.09 -0.04 7.74 7.73 2h0pA12 THR 73 H 0.10 0.68 0.14 -0.55 8.28 8.65 2h0pA12 THR 73 HA 0.09 0.11 0.57 -0.75 4.39 4.40 2h0pA12 THR 73 HB -0.03 -0.03 0.22 -0.04 4.32 4.45 2h0pA12 THR 73 HG23 -0.09 0.05 -0.03 -0.04 1.22 1.12 2h0pA12 ASN 74 H 0.02 0.09 -0.02 -0.55 8.53 8.07 2h0pA12 ASN 74 HA 0.02 0.11 0.33 -0.75 4.76 4.46 2h0pA12 ASN 74 HB2 0.02 -0.01 0.03 -0.04 2.88 2.88 2h0pA12 ASN 74 HB3 0.01 0.02 0.12 -0.04 2.79 2.91 2h0pA12 ASN 74 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 2h0pA12 ASN 74 HD22 -0.01 0.00 0.00 -0.04 7.74 7.70 2h0pA12 SER 75 H 0.07 0.30 -1.07 -0.55 8.46 7.21 2h0pA12 SER 75 HA 0.04 0.09 0.83 -0.75 4.49 4.70 2h0pA12 SER 75 HB2 0.08 -0.04 0.20 -0.04 3.95 4.15 2h0pA12 SER 75 HB3 0.05 0.10 0.07 -0.04 3.93 4.11 2h0pA12 VAL 76 H 0.04 0.12 0.19 -0.55 8.24 8.05 2h0pA12 VAL 76 HA 0.07 0.23 0.98 -0.75 4.13 4.65 2h0pA12 VAL 76 HB 0.03 0.02 0.06 -0.04 2.12 2.19 2h0pA12 VAL 76 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 2h0pA12 VAL 76 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 2h0pA12 THR 77 H 0.05 0.62 0.17 -0.55 8.28 8.57 2h0pA12 THR 77 HA 0.02 0.09 0.75 -0.75 4.39 4.49 2h0pA12 THR 77 HB 0.01 -0.11 0.10 -0.04 4.32 4.27 2h0pA12 THR 77 HG23 -0.00 -0.00 0.05 -0.04 1.22 1.22 2h0pA12 ASN 78 H -0.00 0.15 0.13 -0.55 8.53 8.26 2h0pA12 ASN 78 HA -0.02 0.22 1.06 -0.75 4.76 5.26 2h0pA12 ASN 78 HB2 -0.02 0.07 0.06 -0.04 2.88 2.95 2h0pA12 ASN 78 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 2h0pA12 ASN 78 HD21 -0.02 -0.01 -0.16 -0.04 7.03 6.80 2h0pA12 ASN 78 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.66 2h0pA12 ILE 79 H -0.05 0.73 0.20 -0.55 8.25 8.57 2h0pA12 ILE 79 HA -0.05 0.12 0.85 -0.75 4.18 4.35 2h0pA12 ILE 79 HB -0.08 -0.05 0.01 -0.04 1.89 1.73 2h0pA12 ILE 79 HG12 -0.04 0.04 -0.59 -0.04 1.49 0.86 2h0pA12 ILE 79 HG13 -0.07 -0.03 -0.13 -0.04 1.21 0.94 2h0pA12 ILE 79 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.62 2h0pA12 ILE 79 HD13 -0.04 0.04 -0.04 -0.04 0.88 0.80 2h0pA12 GLU 80 H -0.04 0.18 0.17 -0.55 8.60 8.37 2h0pA12 GLU 80 HA -0.08 0.24 0.80 -0.75 4.29 4.49 2h0pA12 GLU 80 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 2h0pA12 GLU 80 HB3 -0.01 -0.04 0.10 -0.04 1.99 1.99 2h0pA12 GLU 80 HG2 -0.03 0.00 -0.19 -0.04 2.34 2.08 2h0pA12 GLU 80 HG3 -0.02 0.00 -0.08 -0.04 2.34 2.20 2h0pA12 LEU 81 H -0.14 0.72 0.40 -0.55 8.37 8.81 2h0pA12 LEU 81 HA -0.10 -0.09 0.94 -0.75 4.35 4.34 2h0pA12 LEU 81 HB2 -0.12 0.04 -0.36 -0.04 1.64 1.16 2h0pA12 LEU 81 HB3 -0.18 0.15 -0.05 -0.04 1.64 1.51 2h0pA12 LEU 81 HG -0.18 -0.01 -0.35 -0.04 1.64 1.05 2h0pA12 LEU 81 HD13 -0.10 0.01 -0.37 -0.04 0.93 0.42 2h0pA12 LEU 81 HD23 -0.14 0.01 -0.21 -0.04 0.89 0.51 2h0pA12 GLU 82 H -0.12 0.70 0.21 -0.55 8.60 8.85 2h0pA12 GLU 82 HA -0.17 0.17 0.90 -0.75 4.29 4.43 2h0pA12 GLU 82 HB2 -0.15 -0.09 0.03 -0.04 2.09 1.84 2h0pA12 GLU 82 HB3 -0.12 -0.04 0.24 -0.04 1.99 2.04 2h0pA12 GLU 82 HG2 -0.22 0.07 -0.02 -0.04 2.34 2.14 2h0pA12 GLU 82 HG3 -0.19 -0.04 -0.03 -0.04 2.34 2.04 2h0pA12 PRO 83 HA -0.08 0.03 0.55 -0.51 4.44 4.42 2h0pA12 PRO 83 HB2 0.03 0.19 -0.09 -0.04 2.28 2.37 2h0pA12 PRO 83 HB3 -0.02 -0.07 -0.07 -0.04 2.02 1.82 2h0pA12 PRO 83 HG2 0.10 0.05 -0.06 -0.04 2.03 2.08 2h0pA12 PRO 83 HG3 -0.14 -0.03 -0.11 -0.04 2.03 1.70 2h0pA12 PRO 83 HD2 -0.15 0.17 0.26 -0.04 3.68 3.92 2h0pA12 PRO 83 HD3 -0.21 0.12 -0.17 -0.04 3.65 3.34 2h0pA12 PRO 84 HA -0.17 0.11 0.52 -0.51 4.44 4.38 2h0pA12 PRO 84 HB2 -0.01 0.02 -0.15 -0.04 2.28 2.10 2h0pA12 PRO 84 HB3 -0.03 0.09 0.06 -0.04 2.02 2.11 2h0pA12 PRO 84 HG2 -0.04 0.04 -0.21 -0.04 2.03 1.78 2h0pA12 PRO 84 HG3 -0.01 -0.00 -0.07 -0.04 2.03 1.91 2h0pA12 PRO 84 HD2 -0.03 0.01 -0.00 -0.04 3.68 3.62 2h0pA12 PRO 84 HD3 -0.04 0.25 -0.14 -0.04 3.65 3.68 2h0pA12 PHE 85 H -0.00 0.14 0.07 -0.55 8.34 7.99 2h0pA12 PHE 85 HA -0.17 0.07 0.66 -0.75 4.62 4.42 2h0pA12 PHE 85 HB2 -0.05 -0.02 0.21 -0.04 3.15 3.25 2h0pA12 PHE 85 HB3 -0.08 0.02 0.08 -0.04 3.06 3.03 2h0pA12 PHE 85 HD2 -0.06 -0.02 0.01 -0.04 7.28 7.17 2h0pA12 PHE 85 HE2 -0.02 -0.00 0.00 -0.04 7.38 7.31 2h0pA12 PHE 85 HZ -0.02 0.02 -0.00 -0.04 7.32 7.27 2h0pA12 GLY 86 H -0.31 0.43 0.16 -0.55 8.43 8.16 2h0pA12 GLY 86 HA2 -0.04 0.03 0.37 -0.51 4.01 3.86 2h0pA12 GLY 86 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 2h0pA12 ASP 87 H 0.17 0.09 0.17 -0.55 8.40 8.28 2h0pA12 ASP 87 HA 0.10 0.24 0.90 -0.75 4.63 5.12 2h0pA12 ASP 87 HB2 0.26 -0.01 0.14 -0.04 2.71 3.06 2h0pA12 ASP 87 HB3 0.18 -0.05 0.09 -0.04 2.70 2.88 2h0pA12 SER 88 H -0.20 0.33 0.30 -0.55 8.46 8.35 2h0pA12 SER 88 HA 0.01 0.06 0.45 -0.75 4.49 4.26 2h0pA12 SER 88 HB2 0.03 -0.01 -0.23 -0.04 3.95 3.70 2h0pA12 SER 88 HB3 -0.01 -0.04 -0.13 -0.04 3.93 3.71 2h0pA12 TYR 89 H 0.08 0.74 0.14 -0.55 8.29 8.70 2h0pA12 TYR 89 HA 0.10 0.26 0.98 -0.75 4.56 5.14 2h0pA12 TYR 89 HB2 0.04 0.00 0.01 -0.04 3.06 3.07 2h0pA12 TYR 89 HB3 0.04 0.05 -0.09 -0.04 2.98 2.93 2h0pA12 TYR 89 HD2 0.06 0.07 -0.31 -0.04 7.15 6.93 2h0pA12 TYR 89 HE2 0.09 -0.07 -0.10 -0.04 6.85 6.73 2h0pA12 ILE 90 H 0.03 0.72 0.29 -0.55 8.25 8.75 2h0pA12 ILE 90 HA -0.00 0.11 0.75 -0.75 4.18 4.28 2h0pA12 ILE 90 HB 0.01 0.02 0.02 -0.04 1.89 1.89 2h0pA12 ILE 90 HG12 -0.11 -0.03 -0.17 -0.04 1.49 1.14 2h0pA12 ILE 90 HG13 -0.07 -0.03 -0.11 -0.04 1.21 0.97 2h0pA12 ILE 90 HG23 -0.06 0.01 -0.20 -0.04 0.93 0.64 2h0pA12 ILE 90 HD13 0.03 -0.03 -0.35 -0.04 0.88 0.49 2h0pA12 VAL 91 H -0.00 0.60 0.31 -0.55 8.24 8.60 2h0pA12 VAL 91 HA 0.02 0.35 0.97 -0.75 4.13 4.72 2h0pA12 VAL 91 HB 0.02 -0.00 -0.13 -0.04 2.12 1.97 2h0pA12 VAL 91 HG13 0.05 0.00 -0.24 -0.04 0.97 0.74 2h0pA12 VAL 91 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 2h0pA12 ILE 92 H -0.01 0.58 0.05 -0.55 8.25 8.32 2h0pA12 ILE 92 HA -0.17 0.30 0.79 -0.75 4.18 4.35 2h0pA12 ILE 92 HB -0.06 -0.07 0.14 -0.04 1.89 1.87 2h0pA12 ILE 92 HG12 -0.11 0.07 -0.24 -0.04 1.49 1.17 2h0pA12 ILE 92 HG13 -0.05 0.04 -0.39 -0.04 1.21 0.76 2h0pA12 ILE 92 HG23 -0.44 -0.01 -0.17 -0.04 0.93 0.26 2h0pA12 ILE 92 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.61 2h0pA12 GLY 93 H -0.10 0.80 0.18 -0.55 8.43 8.76 2h0pA12 GLY 93 HA2 0.20 0.16 0.31 -0.51 4.01 4.16 2h0pA12 GLY 93 HA3 0.20 0.08 0.46 -0.51 4.01 4.24 2h0pA12 VAL 94 H 0.11 0.19 0.05 -0.55 8.24 8.04 2h0pA12 VAL 94 HA 0.03 0.27 0.80 -0.75 4.13 4.48 2h0pA12 VAL 94 HB 0.03 -0.05 0.16 -0.04 2.12 2.21 2h0pA12 VAL 94 HG13 0.04 0.07 -0.17 -0.04 0.97 0.87 2h0pA12 VAL 94 HG23 0.05 0.00 0.04 -0.04 0.95 1.00 2h0pA12 GLY 95 H 0.02 0.21 0.12 -0.55 8.43 8.24 2h0pA12 GLY 95 HA2 0.02 0.11 0.19 -0.51 4.01 3.82 2h0pA12 GLY 95 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 2h0pA12 ASN 96 H 0.03 0.02 -0.43 -0.55 8.53 7.61 2h0pA12 ASN 96 HA 0.02 0.17 0.74 -0.75 4.76 4.94 2h0pA12 ASN 96 HB2 0.01 0.02 0.14 -0.04 2.88 3.01 2h0pA12 ASN 96 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 2h0pA12 ASN 96 HD21 0.02 -0.03 -0.29 -0.04 7.03 6.69 2h0pA12 ASN 96 HD22 0.04 0.37 -0.03 -0.04 7.74 8.07 2h0pA12 SER 97 H 0.05 0.44 0.00 -0.55 8.46 8.41 2h0pA12 SER 97 HA 0.04 0.11 0.66 -0.75 4.49 4.56 2h0pA12 SER 97 HB2 0.09 -0.15 -0.27 -0.04 3.95 3.58 2h0pA12 SER 97 HB3 0.05 0.08 -0.23 -0.04 3.93 3.79 2h0pA12 ALA 98 H 0.06 0.41 0.08 -0.55 8.40 8.40 2h0pA12 ALA 98 HA 0.10 0.14 0.03 -0.75 4.34 3.87 2h0pA12 ALA 98 HB3 0.04 -0.01 -0.44 -0.04 1.41 0.96 2h0pA12 LEU 99 H 0.10 0.67 0.24 -0.55 8.37 8.83 2h0pA12 LEU 99 HA 0.05 0.08 0.66 -0.75 4.35 4.39 2h0pA12 LEU 99 HB2 0.04 -0.06 0.21 -0.04 1.64 1.78 2h0pA12 LEU 99 HB3 0.04 -0.02 0.01 -0.04 1.64 1.62 2h0pA12 LEU 99 HG 0.15 0.10 0.09 -0.04 1.64 1.94 2h0pA12 LEU 99 HD13 0.11 -0.04 -0.32 -0.04 0.93 0.63 2h0pA12 LEU 99 HD23 0.06 0.04 0.02 -0.04 0.89 0.97 2h0pA12 THR 100 H 0.03 0.31 0.07 -0.55 8.28 8.14 2h0pA12 THR 100 HA 0.06 0.27 0.86 -0.75 4.39 4.82 2h0pA12 THR 100 HB 0.03 -0.01 0.14 -0.04 4.32 4.45 2h0pA12 THR 100 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.11 2h0pA12 LEU 101 H 0.06 0.81 0.20 -0.55 8.37 8.90 2h0pA12 LEU 101 HA -0.03 0.14 0.83 -0.75 4.35 4.54 2h0pA12 LEU 101 HB2 0.06 0.07 0.14 -0.04 1.64 1.88 2h0pA12 LEU 101 HB3 0.01 -0.02 -0.13 -0.04 1.64 1.46 2h0pA12 LEU 101 HG 0.04 -0.01 -0.08 -0.04 1.64 1.56 2h0pA12 LEU 101 HD13 0.06 0.02 -0.06 -0.04 0.93 0.91 2h0pA12 LEU 101 HD23 0.02 0.00 -0.18 -0.04 0.89 0.69 2h0pA12 HIS 102 H 0.03 0.16 0.20 -0.55 8.41 8.25 2h0pA12 HIS 102 HA -0.29 0.26 0.70 -0.75 4.63 4.55 2h0pA12 HIS 102 HB2 -0.02 -0.01 0.02 -0.04 3.26 3.21 2h0pA12 HIS 102 HB3 0.13 0.05 0.06 -0.04 3.20 3.38 2h0pA12 HIS 102 HD2 0.10 0.05 0.05 -0.04 6.97 7.13 2h0pA12 HIS 102 HE1 0.09 0.03 0.08 -0.04 7.75 7.91 2h0pA12 TRP 103 H -0.05 0.63 0.35 -0.55 7.97 8.35 2h0pA12 TRP 103 HA -0.08 0.01 0.28 -0.75 4.62 4.07 2h0pA12 TRP 103 HB2 -0.07 0.07 -0.22 -0.04 3.23 2.96 2h0pA12 TRP 103 HB3 -0.12 -0.00 -0.15 -0.04 3.23 2.92 2h0pA12 TRP 103 HD1 -0.16 0.04 -0.29 -0.04 7.22 6.77 2h0pA12 TRP 103 HE1 -0.14 -0.01 -0.18 -0.04 10.20 9.83 2h0pA12 TRP 103 HE3 -0.06 0.00 -0.31 -0.04 7.59 7.18 2h0pA12 TRP 103 HZ2 -0.05 -0.06 -0.08 -0.04 7.44 7.20 2h0pA12 TRP 103 HZ3 -0.03 0.20 0.01 -0.04 7.13 7.28 2h0pA12 TRP 103 HH2 -0.02 0.07 -0.03 -0.04 7.19 7.17 2h0pA12 PHE 104 H -0.95 0.20 -0.04 -0.55 8.34 7.00 2h0pA12 PHE 104 HA -0.30 0.36 0.85 -0.75 4.62 4.79 2h0pA12 PHE 104 HB2 -0.24 0.00 -0.07 -0.04 3.15 2.81 2h0pA12 PHE 104 HB3 -0.42 -0.05 0.10 -0.04 3.06 2.65 2h0pA12 PHE 104 HD2 -0.19 -0.09 -0.16 -0.04 7.28 6.80 2h0pA12 PHE 104 HE2 -0.06 -0.05 -0.05 -0.04 7.38 7.18 2h0pA12 PHE 104 HZ -0.03 0.00 -0.06 -0.04 7.32 7.19 2h0pA12 ARG 105 H -0.73 0.62 0.15 -0.55 8.46 7.94 2h0pA12 ARG 105 HA -0.27 0.00 0.39 -0.75 4.34 3.71 2h0pA12 ARG 105 HB2 -0.06 0.10 0.06 -0.04 1.90 1.97 2h0pA12 ARG 105 HB3 -0.32 -0.13 0.24 -0.04 1.80 1.54 2h0pA12 ARG 105 HG2 -0.09 -0.05 -0.09 -0.04 1.67 1.40 2h0pA12 ARG 105 HG3 0.06 -0.03 0.03 -0.04 1.67 1.69 2h0pA12 ARG 105 HD2 -0.31 0.09 -0.29 -0.04 3.22 2.66 2h0pA12 ARG 105 HD3 -0.99 -0.15 -0.42 -0.04 3.22 1.62 2h0pA12 LYS 106 H -0.06 0.17 0.13 -0.55 8.42 8.11 2h0pA12 LYS 106 HA 0.02 0.03 0.39 -0.75 4.32 4.01 2h0pA12 LYS 106 HB2 0.07 0.06 -0.19 -0.04 1.87 1.77 2h0pA12 LYS 106 HB3 0.06 0.02 0.07 -0.04 1.79 1.90 2h0pA12 LYS 106 HG2 0.16 0.02 0.06 -0.04 1.46 1.66 2h0pA12 LYS 106 HG3 0.15 0.02 0.01 -0.04 1.46 1.60 2h0pA12 LYS 106 HD2 0.07 0.03 0.05 -0.04 1.69 1.80 2h0pA12 LYS 106 HD3 0.05 -0.00 0.07 -0.04 1.68 1.76 2h0pA12 LYS 106 HE2 0.05 0.01 0.06 -0.04 2.99 3.07 2h0pA12 LYS 106 HE3 0.05 -0.07 0.17 -0.04 2.99 3.11 2h0pA12 GLY 107 H -0.06 0.51 -0.86 -0.55 8.43 7.47 2h0pA12 GLY 107 HA2 0.03 0.17 0.72 -0.51 4.01 4.42 2h0pA12 GLY 107 HA3 0.23 0.02 0.34 -0.51 4.01 4.09 2h0pA12 SER 108 H -0.11 0.27 -0.63 -0.55 8.46 7.44 2h0pA12 SER 108 HA -1.06 0.15 0.07 -0.75 4.49 2.90 2h0pA12 SER 108 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 2h0pA12 SER 108 HB3 0.24 -0.06 0.18 -0.04 3.93 4.25 2h0pA12 SER 109 H -0.25 0.46 0.54 -0.55 8.46 8.66 2h0pA12 SER 109 HA -0.06 0.31 0.24 -0.75 4.49 4.22 2h0pA12 SER 109 HB2 -0.03 -0.07 -0.01 -0.04 3.95 3.80 2h0pA12 SER 109 HB3 -0.00 -0.03 0.18 -0.04 3.93 4.03 2h0pA12 ILE 110 H -0.21 0.44 0.39 -0.55 8.25 8.32 2h0pA12 ILE 110 HA -0.13 0.08 0.64 -0.75 4.18 4.02 2h0pA12 ILE 110 HB -0.18 0.04 0.21 -0.04 1.89 1.91 2h0pA12 ILE 110 HG12 -0.17 -0.00 0.08 -0.04 1.49 1.36 2h0pA12 ILE 110 HG13 -0.15 -0.02 0.10 -0.04 1.21 1.10 2h0pA12 ILE 110 HG23 -0.20 -0.01 -0.04 -0.04 0.93 0.64 2h0pA12 ILE 110 HD13 -0.37 -0.01 0.07 -0.04 0.88 0.54 2h0pA12 GLY 111 H -0.30 0.12 -0.15 -0.55 8.43 7.55 2h0pA12 GLY 111 HA2 -0.83 0.19 0.43 -0.51 4.01 3.29 2h0pA12 GLY 111 HA3 -0.30 -0.08 0.02 -0.51 4.01 3.14 2h0pA12 LYS 112 H -0.51 0.25 0.02 -0.55 8.42 7.63 2h0pA12 LYS 112 HA 0.35 0.20 0.59 -0.75 4.32 4.71 2h0pA12 LYS 112 HB2 0.21 0.00 0.03 -0.04 1.87 2.06 2h0pA12 LYS 112 HB3 0.15 -0.05 0.10 -0.04 1.79 1.94 2h0pA12 LYS 112 HG2 0.01 0.05 -0.58 -0.04 1.46 0.91 2h0pA12 LYS 112 HG3 0.07 -0.00 -0.09 -0.04 1.46 1.40 2h0pA12 LYS 112 HD2 0.08 0.02 0.03 -0.04 1.69 1.78 2h0pA12 LYS 112 HD3 0.10 -0.08 0.03 -0.04 1.68 1.70 2h0pA12 LYS 112 HE2 0.27 -0.20 0.20 -0.04 2.99 3.22 2h0pA12 LYS 112 HE3 0.33 0.21 0.20 -0.04 2.99 3.69