============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 11 1.000 -16.819 3.059 -8.290 -99.200 -91.000 PHE 24 1.000 -11.093 0.829 -6.152 -99.200 -91.000 TRP 25 1.040 -7.557 -6.782 -9.587 -99.200 -91.000 TRP6 25 1.020 -6.067 -8.350 -10.629 -99.200 -91.000 TRP 28 1.040 0.713 -1.676 -8.525 -99.200 -91.000 TRP6 28 1.020 2.587 -0.983 -9.849 -99.200 -91.000 TYR 67 0.840 -14.988 7.721 -4.576 -99.200 -91.000 PHE 90 1.000 -6.329 -10.878 3.567 -99.200 -91.000 HIS 103 0.900 -23.131 -0.323 6.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ipaA1 MET 1 HA -0.01 -0.05 0.18 -0.75 4.52 3.89 2ipaA1 MET 1 HB2 -0.01 0.09 0.06 -0.04 2.15 2.24 2ipaA1 MET 1 HB3 -0.02 -0.11 0.10 -0.04 2.03 1.96 2ipaA1 MET 1 HG2 -0.01 -0.04 -0.03 -0.04 2.63 2.51 2ipaA1 MET 1 HG3 -0.01 -0.05 -0.16 -0.04 2.56 2.30 2ipaA1 MET 1 HE3 -0.01 0.02 0.00 -0.04 2.10 2.07 2ipaA1 ALA 2 H -0.02 0.33 0.27 -0.55 8.40 8.44 2ipaA1 ALA 2 HA -0.03 0.08 0.33 -0.75 4.34 3.97 2ipaA1 ALA 2 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.31 2ipaA1 ILE 3 H -0.04 0.15 0.06 -0.55 8.25 7.87 2ipaA1 ILE 3 HA -0.04 0.15 0.77 -0.75 4.18 4.30 2ipaA1 ILE 3 HB -0.07 -0.04 0.15 -0.04 1.89 1.90 2ipaA1 ILE 3 HG12 -0.09 -0.04 -0.09 -0.04 1.49 1.23 2ipaA1 ILE 3 HG13 -0.06 0.02 -0.09 -0.04 1.21 1.03 2ipaA1 ILE 3 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.67 2ipaA1 ILE 3 HD13 -0.04 0.04 -0.24 -0.04 0.88 0.60 2ipaA1 VAL 4 H -0.03 0.75 0.23 -0.55 8.24 8.64 2ipaA1 VAL 4 HA -0.02 0.07 0.66 -0.75 4.13 4.08 2ipaA1 VAL 4 HB -0.04 0.03 0.15 -0.04 2.12 2.22 2ipaA1 VAL 4 HG13 -0.02 0.02 0.04 -0.04 0.97 0.97 2ipaA1 VAL 4 HG23 -0.03 0.06 0.06 -0.04 0.95 1.00 2ipaA1 LYS 5 H -0.00 0.26 0.21 -0.55 8.42 8.34 2ipaA1 LYS 5 HA 0.02 0.12 0.97 -0.75 4.32 4.67 2ipaA1 LYS 5 HB2 0.03 0.04 -0.07 -0.04 1.87 1.83 2ipaA1 LYS 5 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 2ipaA1 LYS 5 HG2 0.06 0.09 -0.02 -0.04 1.46 1.55 2ipaA1 LYS 5 HG3 0.10 0.01 0.13 -0.04 1.46 1.66 2ipaA1 LYS 5 HD2 0.11 -0.09 0.03 -0.04 1.69 1.70 2ipaA1 LYS 5 HD3 0.11 0.01 -0.01 -0.04 1.68 1.74 2ipaA1 LYS 5 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 2ipaA1 LYS 5 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2ipaA1 ALA 6 H 0.04 0.64 0.34 -0.55 8.40 8.87 2ipaA1 ALA 6 HA 0.05 0.16 0.71 -0.75 4.34 4.51 2ipaA1 ALA 6 HB3 0.09 0.02 -0.12 -0.04 1.41 1.36 2ipaA1 THR 7 H 0.10 0.18 0.17 -0.55 8.28 8.18 2ipaA1 THR 7 HA 0.06 0.17 0.52 -0.75 4.39 4.39 2ipaA1 THR 7 HB 0.04 0.23 -0.05 -0.04 4.32 4.51 2ipaA1 THR 7 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.14 2ipaA1 ASP 8 H 0.04 0.23 0.18 -0.55 8.40 8.31 2ipaA1 ASP 8 HA 0.03 0.02 0.22 -0.75 4.63 4.14 2ipaA1 ASP 8 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 2ipaA1 ASP 8 HB3 0.02 -0.01 0.14 -0.04 2.70 2.81 2ipaA1 GLN 9 H 0.05 -0.12 -0.16 -0.55 8.47 7.70 2ipaA1 GLN 9 HA 0.06 0.23 0.86 -0.75 4.36 4.75 2ipaA1 GLN 9 HB2 0.03 -0.03 0.03 -0.04 2.15 2.14 2ipaA1 GLN 9 HB3 0.03 0.05 0.04 -0.04 2.02 2.11 2ipaA1 GLN 9 HG2 0.01 0.07 0.02 -0.04 2.40 2.46 2ipaA1 GLN 9 HG3 0.02 -0.01 -0.42 -0.04 2.39 1.94 2ipaA1 GLN 9 HE21 0.01 -0.05 -0.09 -0.04 6.97 6.80 2ipaA1 GLN 9 HE22 0.01 0.04 -0.03 -0.04 7.69 7.66 2ipaA1 SER 10 H 0.06 -0.06 -0.02 -0.55 8.46 7.90 2ipaA1 SER 10 HA 0.05 0.12 0.35 -0.75 4.49 4.25 2ipaA1 SER 10 HB2 0.06 -0.12 0.08 -0.04 3.95 3.92 2ipaA1 SER 10 HB3 0.03 0.15 0.10 -0.04 3.93 4.17 2ipaA1 PHE 11 H 0.21 0.29 -0.36 -0.55 8.34 7.93 2ipaA1 PHE 11 HA 0.02 0.06 0.40 -0.75 4.62 4.35 2ipaA1 PHE 11 HB2 0.04 -0.02 -0.01 -0.04 3.15 3.12 2ipaA1 PHE 11 HB3 0.05 0.01 -0.03 -0.04 3.06 3.05 2ipaA1 PHE 11 HD2 0.05 -0.03 -0.22 -0.04 7.28 7.03 2ipaA1 PHE 11 HE2 0.24 0.02 -0.18 -0.04 7.38 7.42 2ipaA1 PHE 11 HZ 0.29 0.04 -0.16 -0.04 7.32 7.45 2ipaA1 SER 12 H 0.28 0.23 -0.16 -0.55 8.46 8.26 2ipaA1 SER 12 HA 0.15 0.06 0.19 -0.75 4.49 4.13 2ipaA1 SER 12 HB2 0.09 0.08 0.13 -0.04 3.95 4.21 2ipaA1 SER 12 HB3 0.09 0.05 0.05 -0.04 3.93 4.08 2ipaA1 ALA 13 H 0.06 0.24 -0.16 -0.55 8.40 8.00 2ipaA1 ALA 13 HA 0.01 0.05 0.31 -0.75 4.34 3.96 2ipaA1 ALA 13 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 2ipaA1 GLU 14 H -0.03 0.34 -0.54 -0.55 8.60 7.82 2ipaA1 GLU 14 HA -0.04 0.12 0.71 -0.75 4.29 4.32 2ipaA1 GLU 14 HB2 -0.10 0.08 0.07 -0.04 2.09 2.09 2ipaA1 GLU 14 HB3 -0.08 -0.05 -0.00 -0.04 1.99 1.82 2ipaA1 GLU 14 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.22 2ipaA1 GLU 14 HG3 -0.03 -0.06 -0.06 -0.04 2.34 2.15 2ipaA1 THR 15 H -0.11 0.30 -0.04 -0.55 8.28 7.88 2ipaA1 THR 15 HA -0.11 0.20 0.55 -0.75 4.39 4.27 2ipaA1 THR 15 HB -0.16 -0.06 -0.10 -0.04 4.32 3.96 2ipaA1 THR 15 HG23 -0.64 -0.02 -0.24 -0.04 1.22 0.28 2ipaA1 SER 16 H -0.02 0.45 0.00 -0.55 8.46 8.35 2ipaA1 SER 16 HA 0.01 -0.01 0.23 -0.75 4.49 3.97 2ipaA1 SER 16 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2ipaA1 SER 16 HB3 0.01 -0.02 0.02 -0.04 3.93 3.91 2ipaA1 GLU 17 H -0.02 0.26 -0.64 -0.55 8.60 7.65 2ipaA1 GLU 17 HA -0.00 0.10 0.78 -0.75 4.29 4.42 2ipaA1 GLU 17 HB2 -0.01 0.03 -0.11 -0.04 2.09 1.95 2ipaA1 GLU 17 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 2ipaA1 GLU 17 HG2 0.00 0.08 -0.08 -0.04 2.34 2.30 2ipaA1 GLU 17 HG3 -0.00 -0.07 -0.48 -0.04 2.34 1.75 2ipaA1 GLY 18 H -0.00 0.08 0.16 -0.55 8.43 8.13 2ipaA1 GLY 18 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 2ipaA1 GLY 18 HA3 -0.01 0.14 0.52 -0.51 4.01 4.15 2ipaA1 VAL 19 H -0.00 0.30 0.29 -0.55 8.24 8.27 2ipaA1 VAL 19 HA 0.00 0.20 0.98 -0.75 4.13 4.56 2ipaA1 VAL 19 HB 0.01 0.03 0.20 -0.04 2.12 2.31 2ipaA1 VAL 19 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 2ipaA1 VAL 19 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 2ipaA1 VAL 20 H -0.01 0.77 0.34 -0.55 8.24 8.80 2ipaA1 VAL 20 HA -0.03 0.27 0.99 -0.75 4.13 4.61 2ipaA1 VAL 20 HB -0.07 -0.08 -0.06 -0.04 2.12 1.86 2ipaA1 VAL 20 HG13 -0.10 -0.01 -0.29 -0.04 0.97 0.52 2ipaA1 VAL 20 HG23 -0.04 0.07 -0.28 -0.04 0.95 0.65 2ipaA1 LEU 21 H -0.02 0.66 0.30 -0.55 8.37 8.77 2ipaA1 LEU 21 HA 0.02 0.13 0.98 -0.75 4.35 4.73 2ipaA1 LEU 21 HB2 0.01 0.03 0.01 -0.04 1.64 1.65 2ipaA1 LEU 21 HB3 -0.00 -0.01 0.26 -0.04 1.64 1.85 2ipaA1 LEU 21 HG 0.03 -0.02 -0.19 -0.04 1.64 1.42 2ipaA1 LEU 21 HD13 0.04 0.01 -0.10 -0.04 0.93 0.83 2ipaA1 LEU 21 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2ipaA1 ALA 22 H 0.06 0.65 0.31 -0.55 8.40 8.87 2ipaA1 ALA 22 HA -0.02 0.17 0.84 -0.75 4.34 4.58 2ipaA1 ALA 22 HB3 0.15 -0.01 0.00 -0.04 1.41 1.52 2ipaA1 ASP 23 H -0.03 0.55 0.40 -0.55 8.40 8.78 2ipaA1 ASP 23 HA 0.28 0.25 0.98 -0.75 4.63 5.38 2ipaA1 ASP 23 HB2 0.08 0.04 -0.10 -0.04 2.71 2.69 2ipaA1 ASP 23 HB3 0.04 0.06 0.09 -0.04 2.70 2.85 2ipaA1 PHE 24 H 0.40 0.52 0.34 -0.55 8.34 9.05 2ipaA1 PHE 24 HA 0.23 0.21 1.02 -0.75 4.62 5.33 2ipaA1 PHE 24 HB2 0.11 -0.02 0.20 -0.04 3.15 3.40 2ipaA1 PHE 24 HB3 0.11 -0.01 0.01 -0.04 3.06 3.13 2ipaA1 PHE 24 HD2 0.10 0.04 -0.30 -0.04 7.28 7.09 2ipaA1 PHE 24 HE2 0.12 -0.02 -0.27 -0.04 7.38 7.17 2ipaA1 PHE 24 HZ 0.08 0.03 -0.22 -0.04 7.32 7.17 2ipaA1 TRP 25 H 0.28 0.60 0.41 -0.55 7.97 8.71 2ipaA1 TRP 25 HA 0.14 0.09 0.85 -0.75 4.62 4.94 2ipaA1 TRP 25 HB2 0.06 0.03 0.13 -0.04 3.23 3.42 2ipaA1 TRP 25 HB3 0.07 0.01 -0.18 -0.04 3.23 3.10 2ipaA1 TRP 25 HD1 0.01 0.08 -0.13 -0.04 7.22 7.14 2ipaA1 TRP 25 HE1 -0.01 -0.03 -0.18 -0.04 10.20 9.94 2ipaA1 TRP 25 HE3 0.01 0.05 -0.13 -0.04 7.59 7.48 2ipaA1 TRP 25 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.35 2ipaA1 TRP 25 HZ3 -0.02 0.04 -0.12 -0.04 7.13 6.98 2ipaA1 TRP 25 HH2 -0.03 0.03 -0.04 -0.04 7.19 7.11 2ipaA1 ALA 26 H 0.06 0.32 0.24 -0.55 8.40 8.46 2ipaA1 ALA 26 HA -1.11 0.10 0.33 -0.75 4.34 2.90 2ipaA1 ALA 26 HB3 -0.25 -0.01 -0.09 -0.04 1.41 1.02 2ipaA1 PRO 27 HA -0.11 0.11 0.30 -0.51 4.44 4.22 2ipaA1 PRO 27 HB2 -0.53 0.05 -0.00 -0.04 2.28 1.75 2ipaA1 PRO 27 HB3 -0.21 0.08 0.09 -0.04 2.02 1.94 2ipaA1 PRO 27 HG2 -0.40 0.06 0.06 -0.04 2.03 1.71 2ipaA1 PRO 27 HG3 -0.26 0.07 0.06 -0.04 2.03 1.86 2ipaA1 PRO 27 HD2 -0.73 0.12 0.14 -0.04 3.68 3.17 2ipaA1 PRO 27 HD3 -0.74 0.08 0.15 -0.04 3.65 3.11 2ipaA1 TRP 28 H -0.43 0.00 -0.58 -0.55 7.97 6.41 2ipaA1 TRP 28 HA -0.02 0.06 0.23 -0.75 4.62 4.14 2ipaA1 TRP 28 HB2 -0.02 -0.03 -0.07 -0.04 3.23 3.07 2ipaA1 TRP 28 HB3 -0.02 0.04 0.03 -0.04 3.23 3.25 2ipaA1 TRP 28 HD1 -0.06 -0.05 -0.12 -0.04 7.22 6.95 2ipaA1 TRP 28 HE1 -0.07 0.40 0.06 -0.04 10.20 10.55 2ipaA1 TRP 28 HE3 -0.02 0.02 -0.00 -0.04 7.59 7.54 2ipaA1 TRP 28 HZ2 -0.05 0.01 0.04 -0.04 7.44 7.41 2ipaA1 TRP 28 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 2ipaA1 TRP 28 HH2 -0.03 0.01 0.00 -0.04 7.19 7.13 2ipaA1 CYS 29 H 0.14 0.26 -0.31 -0.55 8.50 8.05 2ipaA1 CYS 29 HA 0.10 0.21 0.87 -0.75 4.58 5.00 2ipaA1 CYS 29 HB2 0.17 -0.02 -0.19 -0.04 2.97 2.89 2ipaA1 CYS 29 HB3 0.13 -0.20 -0.12 -0.04 2.97 2.74 2ipaA1 GLY 30 H 0.04 0.18 0.16 -0.55 8.43 8.27 2ipaA1 GLY 30 HA2 0.03 0.14 0.53 -0.51 4.01 4.20 2ipaA1 GLY 30 HA3 -0.01 0.09 0.35 -0.51 4.01 3.93 2ipaA1 PRO 31 HA -0.12 0.06 0.39 -0.51 4.44 4.26 2ipaA1 PRO 31 HB2 0.11 0.05 -0.02 -0.04 2.28 2.39 2ipaA1 PRO 31 HB3 0.12 0.01 0.12 -0.04 2.02 2.23 2ipaA1 PRO 31 HG2 0.02 0.15 0.08 -0.04 2.03 2.25 2ipaA1 PRO 31 HG3 -0.19 0.06 0.09 -0.04 2.03 1.95 2ipaA1 PRO 31 HD2 0.03 0.06 0.12 -0.04 3.68 3.85 2ipaA1 PRO 31 HD3 -0.05 0.15 0.18 -0.04 3.65 3.89 2ipaA1 SER 32 H 0.14 0.20 -0.57 -0.55 8.46 7.68 2ipaA1 SER 32 HA 0.31 0.00 0.40 -0.75 4.49 4.45 2ipaA1 SER 32 HB2 0.24 0.25 -0.01 -0.04 3.95 4.39 2ipaA1 SER 32 HB3 0.50 -0.17 0.08 -0.04 3.93 4.30 2ipaA1 LYS 33 H 0.10 0.64 -0.30 -0.55 8.42 8.30 2ipaA1 LYS 33 HA 0.04 0.11 0.74 -0.75 4.32 4.46 2ipaA1 LYS 33 HB2 0.04 0.08 0.09 -0.04 1.87 2.04 2ipaA1 LYS 33 HB3 0.03 -0.01 0.16 -0.04 1.79 1.94 2ipaA1 LYS 33 HG2 0.09 0.00 -0.01 -0.04 1.46 1.50 2ipaA1 LYS 33 HG3 0.19 -0.04 -0.23 -0.04 1.46 1.34 2ipaA1 LYS 33 HD2 0.11 0.04 0.08 -0.04 1.69 1.88 2ipaA1 LYS 33 HD3 0.06 -0.01 0.05 -0.04 1.68 1.74 2ipaA1 LYS 33 HE2 0.08 -0.04 -0.02 -0.04 2.99 2.97 2ipaA1 LYS 33 HE3 0.15 -0.12 -0.09 -0.04 2.99 2.88 2ipaA1 MET 34 H 0.07 0.36 -0.15 -0.55 8.47 8.20 2ipaA1 MET 34 HA 0.04 0.19 0.83 -0.75 4.52 4.83 2ipaA1 MET 34 HB2 -0.11 -0.04 0.13 -0.04 2.15 2.09 2ipaA1 MET 34 HB3 0.02 -0.01 0.04 -0.04 2.03 2.05 2ipaA1 MET 34 HG2 -0.04 0.10 -0.12 -0.04 2.63 2.52 2ipaA1 MET 34 HG3 -0.07 0.05 -0.28 -0.04 2.56 2.22 2ipaA1 MET 34 HE3 -0.54 -0.03 -0.12 -0.04 2.10 1.38 2ipaA1 ILE 35 H 0.17 0.66 0.26 -0.55 8.25 8.80 2ipaA1 ILE 35 HA 0.17 0.08 0.49 -0.75 4.18 4.17 2ipaA1 ILE 35 HB 0.28 -0.01 0.13 -0.04 1.89 2.25 2ipaA1 ILE 35 HG12 0.14 0.02 -0.05 -0.04 1.49 1.56 2ipaA1 ILE 35 HG13 0.08 -0.00 -0.00 -0.04 1.21 1.24 2ipaA1 ILE 35 HG23 0.16 0.01 -0.07 -0.04 0.93 0.98 2ipaA1 ILE 35 HD13 0.07 0.00 0.05 -0.04 0.88 0.96 2ipaA1 ALA 36 H 0.02 0.13 -0.34 -0.55 8.40 7.67 2ipaA1 ALA 36 HA -0.14 0.04 0.29 -0.75 4.34 3.77 2ipaA1 ALA 36 HB3 -0.25 0.04 0.05 -0.04 1.41 1.21 2ipaA1 PRO 37 HA -0.04 0.06 0.41 -0.51 4.44 4.36 2ipaA1 PRO 37 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 2ipaA1 PRO 37 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 2ipaA1 PRO 37 HG2 0.03 0.11 0.08 -0.04 2.03 2.20 2ipaA1 PRO 37 HG3 -0.00 0.13 0.08 -0.04 2.03 2.20 2ipaA1 PRO 37 HD2 0.00 -0.12 -0.58 -0.04 3.68 2.94 2ipaA1 PRO 37 HD3 -0.05 0.14 -0.05 -0.04 3.65 3.64 2ipaA1 VAL 38 H 0.03 0.47 -0.33 -0.55 8.24 7.87 2ipaA1 VAL 38 HA 0.01 -0.01 0.43 -0.75 4.13 3.81 2ipaA1 VAL 38 HB 0.07 0.13 0.19 -0.04 2.12 2.46 2ipaA1 VAL 38 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 2ipaA1 VAL 38 HG23 0.09 -0.02 0.06 -0.04 0.95 1.03 2ipaA1 LEU 39 H -0.01 0.60 -0.19 -0.55 8.37 8.22 2ipaA1 LEU 39 HA -0.02 0.03 0.44 -0.75 4.35 4.05 2ipaA1 LEU 39 HB2 -0.06 0.15 0.15 -0.04 1.64 1.84 2ipaA1 LEU 39 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.51 2ipaA1 LEU 39 HG 0.00 0.06 -0.01 -0.04 1.64 1.65 2ipaA1 LEU 39 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2ipaA1 LEU 39 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.78 2ipaA1 GLU 40 H -0.05 0.46 -0.09 -0.55 8.60 8.38 2ipaA1 GLU 40 HA -0.04 0.04 0.52 -0.75 4.29 4.05 2ipaA1 GLU 40 HB2 -0.04 0.07 0.16 -0.04 2.09 2.23 2ipaA1 GLU 40 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 2ipaA1 GLU 40 HG2 -0.07 -0.03 0.03 -0.04 2.34 2.23 2ipaA1 GLU 40 HG3 -0.09 0.10 0.03 -0.04 2.34 2.34 2ipaA1 GLU 41 H -0.02 0.61 -0.17 -0.55 8.60 8.48 2ipaA1 GLU 41 HA -0.01 0.04 0.46 -0.75 4.29 4.02 2ipaA1 GLU 41 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 2ipaA1 GLU 41 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 2ipaA1 GLU 41 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2ipaA1 GLU 41 HG3 0.00 -0.08 -0.06 -0.04 2.34 2.16 2ipaA1 LEU 42 H -0.02 0.27 -0.45 -0.55 8.37 7.62 2ipaA1 LEU 42 HA -0.01 0.04 0.59 -0.75 4.35 4.22 2ipaA1 LEU 42 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 2ipaA1 LEU 42 HB3 -0.02 0.14 0.18 -0.04 1.64 1.90 2ipaA1 LEU 42 HG -0.01 0.01 -0.24 -0.04 1.64 1.36 2ipaA1 LEU 42 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 2ipaA1 LEU 42 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.70 2ipaA1 ASP 43 H -0.02 0.61 -0.01 -0.55 8.40 8.43 2ipaA1 ASP 43 HA -0.02 0.06 0.33 -0.75 4.63 4.25 2ipaA1 ASP 43 HB2 -0.03 0.01 0.01 -0.04 2.71 2.66 2ipaA1 ASP 43 HB3 -0.03 0.03 0.13 -0.04 2.70 2.79 2ipaA1 GLN 44 H -0.02 0.47 -0.19 -0.55 8.47 8.19 2ipaA1 GLN 44 HA -0.01 0.09 0.33 -0.75 4.36 4.01 2ipaA1 GLN 44 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.17 2ipaA1 GLN 44 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 2ipaA1 GLN 44 HG2 -0.01 0.07 0.06 -0.04 2.40 2.47 2ipaA1 GLN 44 HG3 -0.01 -0.01 -0.14 -0.04 2.39 2.19 2ipaA1 GLN 44 HE21 -0.02 0.43 -0.29 -0.04 6.97 7.04 2ipaA1 GLN 44 HE22 -0.02 -0.10 -0.13 -0.04 7.69 7.41 2ipaA1 GLU 45 H -0.01 0.21 -0.73 -0.55 8.60 7.53 2ipaA1 GLU 45 HA -0.01 0.12 0.83 -0.75 4.29 4.47 2ipaA1 GLU 45 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 2ipaA1 GLU 45 HB3 -0.01 0.08 0.18 -0.04 1.99 2.20 2ipaA1 GLU 45 HG2 -0.01 0.00 -0.21 -0.04 2.34 2.09 2ipaA1 GLU 45 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2ipaA1 MET 46 H -0.01 0.58 0.17 -0.55 8.47 8.66 2ipaA1 MET 46 HA -0.01 0.14 0.82 -0.75 4.52 4.71 2ipaA1 MET 46 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 2ipaA1 MET 46 HB3 -0.01 0.03 -0.16 -0.04 2.03 1.85 2ipaA1 MET 46 HG2 -0.01 0.05 0.04 -0.04 2.63 2.68 2ipaA1 MET 46 HG3 -0.01 0.02 -0.11 -0.04 2.56 2.42 2ipaA1 MET 46 HE3 -0.00 0.01 -0.05 -0.04 2.10 2.01 2ipaA1 GLY 47 H -0.01 0.50 0.18 -0.55 8.43 8.55 2ipaA1 GLY 47 HA2 -0.01 0.15 0.59 -0.51 4.01 4.23 2ipaA1 GLY 47 HA3 -0.01 0.14 0.43 -0.51 4.01 4.06 2ipaA1 ASP 48 H -0.01 0.05 -0.44 -0.55 8.40 7.46 2ipaA1 ASP 48 HA -0.01 0.06 0.46 -0.75 4.63 4.39 2ipaA1 ASP 48 HB2 -0.01 0.01 0.05 -0.04 2.71 2.72 2ipaA1 ASP 48 HB3 -0.01 0.00 0.01 -0.04 2.70 2.67 2ipaA1 LYS 49 H -0.01 0.44 -0.26 -0.55 8.42 8.04 2ipaA1 LYS 49 HA -0.01 0.13 0.83 -0.75 4.32 4.52 2ipaA1 LYS 49 HB2 -0.00 0.03 -0.00 -0.04 1.87 1.85 2ipaA1 LYS 49 HB3 -0.00 -0.05 0.13 -0.04 1.79 1.82 2ipaA1 LYS 49 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 2ipaA1 LYS 49 HG3 -0.00 -0.00 -0.21 -0.04 1.46 1.20 2ipaA1 LYS 49 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.57 2ipaA1 LYS 49 HD3 -0.01 0.06 0.06 -0.04 1.68 1.75 2ipaA1 LYS 49 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2ipaA1 LYS 49 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2ipaA1 LEU 50 H -0.01 0.21 0.01 -0.55 8.37 8.03 2ipaA1 LEU 50 HA -0.01 0.17 0.86 -0.75 4.35 4.62 2ipaA1 LEU 50 HB2 -0.00 -0.04 -0.18 -0.04 1.64 1.38 2ipaA1 LEU 50 HB3 -0.01 -0.01 -0.09 -0.04 1.64 1.50 2ipaA1 LEU 50 HG -0.01 0.02 -0.46 -0.04 1.64 1.15 2ipaA1 LEU 50 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 2ipaA1 LEU 50 HD23 -0.00 -0.04 -0.18 -0.04 0.89 0.63 2ipaA1 LYS 51 H -0.02 0.43 0.40 -0.55 8.42 8.68 2ipaA1 LYS 51 HA -0.02 0.24 1.00 -0.75 4.32 4.78 2ipaA1 LYS 51 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 2ipaA1 LYS 51 HB3 -0.03 0.01 0.17 -0.04 1.79 1.90 2ipaA1 LYS 51 HG2 -0.05 -0.08 -0.27 -0.04 1.46 1.02 2ipaA1 LYS 51 HG3 -0.03 0.00 0.13 -0.04 1.46 1.52 2ipaA1 LYS 51 HD2 -0.05 0.15 -0.01 -0.04 1.69 1.73 2ipaA1 LYS 51 HD3 -0.05 -0.11 -0.03 -0.04 1.68 1.44 2ipaA1 LYS 51 HE2 -0.03 -0.06 0.03 -0.04 2.99 2.89 2ipaA1 LYS 51 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 2ipaA1 ILE 52 H -0.03 0.42 0.35 -0.55 8.25 8.44 2ipaA1 ILE 52 HA -0.03 0.19 0.98 -0.75 4.18 4.58 2ipaA1 ILE 52 HB -0.03 0.03 0.10 -0.04 1.89 1.95 2ipaA1 ILE 52 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.39 2ipaA1 ILE 52 HG13 -0.02 0.05 -0.39 -0.04 1.21 0.81 2ipaA1 ILE 52 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2ipaA1 ILE 52 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 2ipaA1 VAL 53 H -0.04 0.73 0.37 -0.55 8.24 8.75 2ipaA1 VAL 53 HA -0.04 0.22 0.74 -0.75 4.13 4.30 2ipaA1 VAL 53 HB -0.11 -0.07 -0.12 -0.04 2.12 1.78 2ipaA1 VAL 53 HG13 -0.06 -0.02 -0.29 -0.04 0.97 0.56 2ipaA1 VAL 53 HG23 -0.10 0.03 -0.39 -0.04 0.95 0.45 2ipaA1 LYS 54 H -0.01 0.43 0.23 -0.55 8.42 8.51 2ipaA1 LYS 54 HA -0.03 0.28 1.04 -0.75 4.32 4.86 2ipaA1 LYS 54 HB2 0.02 0.04 0.04 -0.04 1.87 1.93 2ipaA1 LYS 54 HB3 0.17 -0.05 -0.10 -0.04 1.79 1.77 2ipaA1 LYS 54 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.28 2ipaA1 LYS 54 HG3 -0.06 0.02 -0.38 -0.04 1.46 1.00 2ipaA1 LYS 54 HD2 -0.21 0.02 -0.11 -0.04 1.69 1.35 2ipaA1 LYS 54 HD3 -0.28 0.02 -0.10 -0.04 1.68 1.28 2ipaA1 LYS 54 HE2 -0.53 -0.03 -0.14 -0.04 2.99 2.26 2ipaA1 LYS 54 HE3 -0.27 -0.02 -0.14 -0.04 2.99 2.53 2ipaA1 ILE 55 H -0.10 0.71 0.37 -0.55 8.25 8.68 2ipaA1 ILE 55 HA 0.02 0.13 0.79 -0.75 4.18 4.37 2ipaA1 ILE 55 HB -0.72 0.05 0.10 -0.04 1.89 1.29 2ipaA1 ILE 55 HG12 -0.22 0.01 -0.33 -0.04 1.49 0.92 2ipaA1 ILE 55 HG13 -0.30 0.01 -0.18 -0.04 1.21 0.70 2ipaA1 ILE 55 HG23 0.09 -0.03 -0.35 -0.04 0.93 0.59 2ipaA1 ILE 55 HD13 0.09 0.03 -0.22 -0.04 0.88 0.74 2ipaA1 ASP 56 H 0.08 0.22 0.11 -0.55 8.40 8.26 2ipaA1 ASP 56 HA -0.65 0.36 0.86 -0.75 4.63 4.45 2ipaA1 ASP 56 HB2 0.11 0.14 0.15 -0.04 2.71 3.06 2ipaA1 ASP 56 HB3 -0.03 -0.07 0.28 -0.04 2.70 2.84 2ipaA1 VAL 57 H -0.24 0.82 0.21 -0.55 8.24 8.49 2ipaA1 VAL 57 HA 0.08 0.02 0.53 -0.75 4.13 4.00 2ipaA1 VAL 57 HB 0.17 0.06 0.03 -0.04 2.12 2.34 2ipaA1 VAL 57 HG13 0.30 0.02 -0.16 -0.04 0.97 1.10 2ipaA1 VAL 57 HG23 0.19 0.04 -0.23 -0.04 0.95 0.91 2ipaA1 ASP 58 H -0.09 0.00 -0.63 -0.55 8.40 7.14 2ipaA1 ASP 58 HA 0.14 0.18 0.17 -0.75 4.63 4.37 2ipaA1 ASP 58 HB2 -0.18 0.09 0.13 -0.04 2.71 2.71 2ipaA1 ASP 58 HB3 -0.25 -0.08 0.07 -0.04 2.70 2.41 2ipaA1 GLU 59 H -0.11 0.01 0.09 -0.55 8.60 8.05 2ipaA1 GLU 59 HA -0.02 0.18 0.53 -0.75 4.29 4.22 2ipaA1 GLU 59 HB2 -0.06 0.03 0.14 -0.04 2.09 2.16 2ipaA1 GLU 59 HB3 -0.03 -0.05 0.21 -0.04 1.99 2.08 2ipaA1 GLU 59 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.23 2ipaA1 GLU 59 HG3 -0.01 0.04 0.10 -0.04 2.34 2.44 2ipaA1 ASN 60 H -0.00 0.47 0.17 -0.55 8.53 8.63 2ipaA1 ASN 60 HA 0.03 0.17 0.81 -0.75 4.76 5.01 2ipaA1 ASN 60 HB2 0.03 -0.02 0.20 -0.04 2.88 3.06 2ipaA1 ASN 60 HB3 0.05 -0.11 0.29 -0.04 2.79 2.97 2ipaA1 ASN 60 HD21 0.05 0.05 0.17 -0.04 7.03 7.26 2ipaA1 ASN 60 HD22 0.04 0.03 0.03 -0.04 7.74 7.80 2ipaA1 GLN 61 H 0.05 0.25 -0.26 -0.55 8.47 7.96 2ipaA1 GLN 61 HA 0.12 0.04 0.20 -0.75 4.36 3.96 2ipaA1 GLN 61 HB2 0.10 0.06 0.01 -0.04 2.15 2.28 2ipaA1 GLN 61 HB3 0.10 -0.13 -0.23 -0.04 2.02 1.72 2ipaA1 GLN 61 HG2 0.06 0.04 -0.17 -0.04 2.40 2.28 2ipaA1 GLN 61 HG3 0.05 0.00 -0.28 -0.04 2.39 2.12 2ipaA1 GLN 61 HE21 0.04 -0.05 -0.07 -0.04 6.97 6.85 2ipaA1 GLN 61 HE22 0.03 0.05 -0.05 -0.04 7.69 7.68 2ipaA1 GLU 62 H 0.05 0.09 -0.70 -0.55 8.60 7.49 2ipaA1 GLU 62 HA 0.03 0.12 0.36 -0.75 4.29 4.04 2ipaA1 GLU 62 HB2 0.03 -0.09 0.08 -0.04 2.09 2.06 2ipaA1 GLU 62 HB3 0.01 0.08 0.02 -0.04 1.99 2.07 2ipaA1 GLU 62 HG2 0.02 0.07 0.00 -0.04 2.34 2.38 2ipaA1 GLU 62 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 2ipaA1 THR 63 H 0.05 0.20 -0.15 -0.55 8.28 7.84 2ipaA1 THR 63 HA -0.03 0.15 0.32 -0.75 4.39 4.07 2ipaA1 THR 63 HB 0.10 0.01 -0.10 -0.04 4.32 4.29 2ipaA1 THR 63 HG23 -0.22 0.03 -0.12 -0.04 1.22 0.87 2ipaA1 ALA 64 H 0.16 0.07 -0.45 -0.55 8.40 7.64 2ipaA1 ALA 64 HA 0.09 0.04 0.31 -0.75 4.34 4.02 2ipaA1 ALA 64 HB3 0.20 0.02 -0.01 -0.04 1.41 1.58 2ipaA1 GLY 65 H 0.04 0.54 -0.01 -0.55 8.43 8.46 2ipaA1 GLY 65 HA2 -0.01 0.15 0.32 -0.51 4.01 3.96 2ipaA1 GLY 65 HA3 0.00 0.00 0.30 -0.51 4.01 3.81 2ipaA1 LYS 66 H 0.00 0.50 -0.20 -0.55 8.42 8.17 2ipaA1 LYS 66 HA -0.02 0.01 0.38 -0.75 4.32 3.94 2ipaA1 LYS 66 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.90 2ipaA1 LYS 66 HB3 -0.06 0.07 0.15 -0.04 1.79 1.91 2ipaA1 LYS 66 HG2 -0.12 0.04 -0.14 -0.04 1.46 1.20 2ipaA1 LYS 66 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 2ipaA1 LYS 66 HD2 -0.13 0.00 0.00 -0.04 1.69 1.52 2ipaA1 LYS 66 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 2ipaA1 LYS 66 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2ipaA1 LYS 66 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.81 2ipaA1 TYR 67 H 0.04 0.46 -0.11 -0.55 8.29 8.13 2ipaA1 TYR 67 HA -0.07 0.05 0.47 -0.75 4.56 4.25 2ipaA1 TYR 67 HB2 -0.16 0.11 0.13 -0.04 3.06 3.11 2ipaA1 TYR 67 HB3 -0.15 -0.06 -0.03 -0.04 2.98 2.69 2ipaA1 TYR 67 HD2 -0.19 0.01 0.03 -0.04 7.15 6.96 2ipaA1 TYR 67 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.79 2ipaA1 GLY 68 H 0.03 0.33 -0.32 -0.55 8.43 7.92 2ipaA1 GLY 68 HA2 -0.02 0.07 0.23 -0.51 4.01 3.79 2ipaA1 GLY 68 HA3 -0.01 0.08 0.66 -0.51 4.01 4.23 2ipaA1 VAL 69 H -0.08 0.53 0.06 -0.55 8.24 8.20 2ipaA1 VAL 69 HA -0.17 0.09 0.69 -0.75 4.13 3.98 2ipaA1 VAL 69 HB -0.33 -0.07 0.07 -0.04 2.12 1.75 2ipaA1 VAL 69 HG13 -0.45 -0.03 -0.09 -0.04 0.97 0.36 2ipaA1 VAL 69 HG23 -0.57 0.02 -0.09 -0.04 0.95 0.26 2ipaA1 MET 70 H -0.10 0.10 0.07 -0.55 8.47 7.99 2ipaA1 MET 70 HA -0.06 0.08 0.41 -0.75 4.52 4.20 2ipaA1 MET 70 HB2 -0.09 -0.03 0.11 -0.04 2.15 2.11 2ipaA1 MET 70 HB3 -0.07 0.08 -0.02 -0.04 2.03 1.98 2ipaA1 MET 70 HG2 -0.06 0.13 -0.60 -0.04 2.63 2.05 2ipaA1 MET 70 HG3 -0.07 -0.02 -0.13 -0.04 2.56 2.30 2ipaA1 MET 70 HE3 -0.06 -0.01 -0.03 -0.04 2.10 1.95 2ipaA1 SER 71 H -0.06 0.11 0.08 -0.55 8.46 8.04 2ipaA1 SER 71 HA -0.04 0.17 0.65 -0.75 4.49 4.51 2ipaA1 SER 71 HB2 -0.02 0.14 -0.14 -0.04 3.95 3.89 2ipaA1 SER 71 HB3 -0.04 0.10 -0.16 -0.04 3.93 3.78 2ipaA1 ILE 72 H 0.03 0.24 0.10 -0.55 8.25 8.07 2ipaA1 ILE 72 HA 0.13 0.13 0.75 -0.75 4.18 4.43 2ipaA1 ILE 72 HB 0.11 0.02 -0.02 -0.04 1.89 1.96 2ipaA1 ILE 72 HG12 0.06 0.01 -0.22 -0.04 1.49 1.30 2ipaA1 ILE 72 HG13 0.22 -0.02 -0.14 -0.04 1.21 1.22 2ipaA1 ILE 72 HG23 0.19 -0.01 -0.04 -0.04 0.93 1.03 2ipaA1 ILE 72 HD13 0.20 0.04 -0.32 -0.04 0.88 0.76 2ipaA1 PRO 73 HA 0.20 0.18 0.46 -0.51 4.44 4.77 2ipaA1 PRO 73 HB2 0.19 0.11 -0.08 -0.04 2.28 2.46 2ipaA1 PRO 73 HB3 0.22 -0.06 0.02 -0.04 2.02 2.15 2ipaA1 PRO 73 HG2 0.17 0.09 -0.47 -0.04 2.03 1.78 2ipaA1 PRO 73 HG3 0.27 -0.06 -0.04 -0.04 2.03 2.16 2ipaA1 PRO 73 HD2 0.14 0.08 0.28 -0.04 3.68 4.13 2ipaA1 PRO 73 HD3 0.15 0.00 0.14 -0.04 3.65 3.90 2ipaA1 THR 74 H 0.23 0.37 0.33 -0.55 8.28 8.66 2ipaA1 THR 74 HA 0.05 0.25 0.77 -0.75 4.39 4.70 2ipaA1 THR 74 HB -0.12 -0.08 0.08 -0.04 4.32 4.15 2ipaA1 THR 74 HG23 -0.27 0.03 -0.01 -0.04 1.22 0.94 2ipaA1 LEU 75 H 0.04 0.78 0.34 -0.55 8.37 8.98 2ipaA1 LEU 75 HA 0.24 0.26 0.94 -0.75 4.35 5.03 2ipaA1 LEU 75 HB2 0.06 -0.04 0.01 -0.04 1.64 1.64 2ipaA1 LEU 75 HB3 0.07 0.03 -0.12 -0.04 1.64 1.58 2ipaA1 LEU 75 HG 0.13 -0.05 -0.38 -0.04 1.64 1.30 2ipaA1 LEU 75 HD13 0.04 0.01 -0.14 -0.04 0.93 0.79 2ipaA1 LEU 75 HD23 0.09 0.04 -0.08 -0.04 0.89 0.90 2ipaA1 LEU 76 H 0.23 0.76 0.23 -0.55 8.37 9.04 2ipaA1 LEU 76 HA 0.02 0.18 0.99 -0.75 4.35 4.79 2ipaA1 LEU 76 HB2 0.37 -0.06 0.08 -0.04 1.64 1.98 2ipaA1 LEU 76 HB3 0.09 0.06 0.02 -0.04 1.64 1.77 2ipaA1 LEU 76 HG 0.11 -0.09 -0.30 -0.04 1.64 1.33 2ipaA1 LEU 76 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2ipaA1 LEU 76 HD23 -0.25 0.05 -0.09 -0.04 0.89 0.56 2ipaA1 VAL 77 H 0.01 0.69 0.30 -0.55 8.24 8.69 2ipaA1 VAL 77 HA 0.03 0.16 1.01 -0.75 4.13 4.57 2ipaA1 VAL 77 HB -0.06 -0.12 0.16 -0.04 2.12 2.06 2ipaA1 VAL 77 HG13 0.03 0.04 -0.04 -0.04 0.97 0.96 2ipaA1 VAL 77 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 2ipaA1 LEU 78 H 0.01 0.77 0.44 -0.55 8.37 9.05 2ipaA1 LEU 78 HA 0.02 0.23 1.05 -0.75 4.35 4.89 2ipaA1 LEU 78 HB2 -0.02 -0.00 -0.05 -0.04 1.64 1.53 2ipaA1 LEU 78 HB3 0.03 0.02 -0.16 -0.04 1.64 1.48 2ipaA1 LEU 78 HG 0.12 0.00 -0.42 -0.04 1.64 1.31 2ipaA1 LEU 78 HD13 0.10 0.00 -0.24 -0.04 0.93 0.75 2ipaA1 LEU 78 HD23 0.23 -0.03 -0.36 -0.04 0.89 0.69 2ipaA1 LYS 79 H 0.02 0.70 0.31 -0.55 8.42 8.90 2ipaA1 LYS 79 HA 0.01 0.21 0.55 -0.75 4.32 4.33 2ipaA1 LYS 79 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 2ipaA1 LYS 79 HB3 0.03 0.01 0.08 -0.04 1.79 1.88 2ipaA1 LYS 79 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.36 2ipaA1 LYS 79 HG3 0.03 -0.00 -0.11 -0.04 1.46 1.33 2ipaA1 LYS 79 HD2 0.08 0.03 -0.07 -0.04 1.69 1.69 2ipaA1 LYS 79 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 2ipaA1 LYS 79 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.89 2ipaA1 LYS 79 HE3 0.04 -0.03 0.00 -0.04 2.99 2.96 2ipaA1 ASP 80 H 0.01 0.66 0.08 -0.55 8.40 8.59 2ipaA1 ASP 80 HA 0.01 0.07 0.16 -0.75 4.63 4.11 2ipaA1 ASP 80 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 2ipaA1 ASP 80 HB3 0.02 0.05 -0.10 -0.04 2.70 2.63 2ipaA1 GLY 81 H 0.01 0.26 -0.43 -0.55 8.43 7.73 2ipaA1 GLY 81 HA2 0.04 -0.07 0.00 -0.51 4.01 3.47 2ipaA1 GLY 81 HA3 0.03 0.07 0.41 -0.51 4.01 4.02 2ipaA1 GLU 82 H 0.04 0.54 -0.07 -0.55 8.60 8.57 2ipaA1 GLU 82 HA 0.11 0.06 0.62 -0.75 4.29 4.31 2ipaA1 GLU 82 HB2 0.05 -0.02 0.11 -0.04 2.09 2.20 2ipaA1 GLU 82 HB3 0.05 0.04 -0.08 -0.04 1.99 1.95 2ipaA1 GLU 82 HG2 0.03 0.13 -0.03 -0.04 2.34 2.43 2ipaA1 GLU 82 HG3 0.03 0.03 -0.21 -0.04 2.34 2.15 2ipaA1 VAL 83 H 0.12 0.11 0.13 -0.55 8.24 8.05 2ipaA1 VAL 83 HA 0.04 0.20 0.77 -0.75 4.13 4.39 2ipaA1 VAL 83 HB 0.05 -0.02 0.09 -0.04 2.12 2.21 2ipaA1 VAL 83 HG13 -0.06 0.03 -0.09 -0.04 0.97 0.81 2ipaA1 VAL 83 HG23 0.08 -0.02 -0.06 -0.04 0.95 0.92 2ipaA1 VAL 84 H -0.06 0.58 0.43 -0.55 8.24 8.64 2ipaA1 VAL 84 HA -0.10 0.13 0.76 -0.75 4.13 4.17 2ipaA1 VAL 84 HB -0.30 -0.01 0.05 -0.04 2.12 1.83 2ipaA1 VAL 84 HG13 -0.02 0.03 -0.20 -0.04 0.97 0.74 2ipaA1 VAL 84 HG23 -0.16 0.00 -0.17 -0.04 0.95 0.58 2ipaA1 GLU 85 H -0.12 0.30 0.37 -0.55 8.60 8.60 2ipaA1 GLU 85 HA -0.10 0.14 0.58 -0.75 4.29 4.15 2ipaA1 GLU 85 HB2 -0.15 -0.02 -0.05 -0.04 2.09 1.82 2ipaA1 GLU 85 HB3 -0.03 -0.02 -0.07 -0.04 1.99 1.83 2ipaA1 GLU 85 HG2 -0.26 0.18 0.01 -0.04 2.34 2.22 2ipaA1 GLU 85 HG3 0.11 0.08 -0.00 -0.04 2.34 2.48 2ipaA1 THR 86 H -0.04 0.30 0.20 -0.55 8.28 8.20 2ipaA1 THR 86 HA -0.04 0.21 1.00 -0.75 4.39 4.80 2ipaA1 THR 86 HB -0.05 -0.00 -0.04 -0.04 4.32 4.19 2ipaA1 THR 86 HG23 -0.12 0.00 0.02 -0.04 1.22 1.08 2ipaA1 SER 87 H -0.02 0.68 0.37 -0.55 8.46 8.95 2ipaA1 SER 87 HA -0.01 0.09 0.65 -0.75 4.49 4.46 2ipaA1 SER 87 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.83 2ipaA1 SER 87 HB3 0.01 0.03 -0.04 -0.04 3.93 3.90 2ipaA1 VAL 88 H 0.00 0.21 0.01 -0.55 8.24 7.90 2ipaA1 VAL 88 HA 0.00 0.18 0.87 -0.75 4.13 4.43 2ipaA1 VAL 88 HB -0.02 0.01 0.05 -0.04 2.12 2.12 2ipaA1 VAL 88 HG13 -0.03 -0.00 0.03 -0.04 0.97 0.93 2ipaA1 VAL 88 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.60 2ipaA1 GLY 89 H 0.05 0.22 -0.10 -0.55 8.43 8.05 2ipaA1 GLY 89 HA2 0.09 0.09 0.36 -0.51 4.01 4.03 2ipaA1 GLY 89 HA3 0.06 0.06 0.39 -0.51 4.01 4.01 2ipaA1 PHE 90 H 0.23 0.11 0.16 -0.55 8.34 8.29 2ipaA1 PHE 90 HA 0.05 0.01 0.39 -0.75 4.62 4.32 2ipaA1 PHE 90 HB2 0.05 -0.04 0.14 -0.04 3.15 3.25 2ipaA1 PHE 90 HB3 0.03 0.03 0.12 -0.04 3.06 3.20 2ipaA1 PHE 90 HD2 0.03 -0.01 -0.06 -0.04 7.28 7.20 2ipaA1 PHE 90 HE2 0.02 0.00 -0.17 -0.04 7.38 7.19 2ipaA1 PHE 90 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.15 2ipaA1 LYS 91 H -0.67 0.21 0.17 -0.55 8.42 7.57 2ipaA1 LYS 91 HA -0.44 0.17 0.67 -0.75 4.32 3.97 2ipaA1 LYS 91 HB2 -0.16 0.00 -0.08 -0.04 1.87 1.60 2ipaA1 LYS 91 HB3 -0.20 0.02 -0.15 -0.04 1.79 1.42 2ipaA1 LYS 91 HG2 -0.08 0.01 -0.25 -0.04 1.46 1.10 2ipaA1 LYS 91 HG3 -0.13 -0.03 0.02 -0.04 1.46 1.27 2ipaA1 LYS 91 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.52 2ipaA1 LYS 91 HD3 -0.08 0.22 -0.16 -0.04 1.68 1.62 2ipaA1 LYS 91 HE2 -0.04 -0.00 -0.19 -0.04 2.99 2.72 2ipaA1 LYS 91 HE3 -0.03 -0.00 -0.12 -0.04 2.99 2.80 2ipaA1 PRO 92 HA -0.20 0.15 0.60 -0.51 4.44 4.48 2ipaA1 PRO 92 HB2 -0.04 -0.05 0.06 -0.04 2.28 2.22 2ipaA1 PRO 92 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 2ipaA1 PRO 92 HG2 -0.09 -0.14 0.03 -0.04 2.03 1.79 2ipaA1 PRO 92 HG3 -0.05 0.13 0.05 -0.04 2.03 2.13 2ipaA1 PRO 92 HD2 -0.21 0.14 0.20 -0.04 3.68 3.77 2ipaA1 PRO 92 HD3 -0.28 0.20 0.08 -0.04 3.65 3.61 2ipaA1 LYS 93 H -0.03 0.19 0.14 -0.55 8.42 8.17 2ipaA1 LYS 93 HA -0.04 0.12 0.28 -0.75 4.32 3.93 2ipaA1 LYS 93 HB2 -0.00 0.06 0.12 -0.04 1.87 2.01 2ipaA1 LYS 93 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.85 2ipaA1 LYS 93 HG2 -0.00 0.05 -0.06 -0.04 1.46 1.41 2ipaA1 LYS 93 HG3 -0.01 -0.01 -0.27 -0.04 1.46 1.12 2ipaA1 LYS 93 HD2 -0.02 -0.09 -0.04 -0.04 1.69 1.50 2ipaA1 LYS 93 HD3 -0.01 0.08 -0.18 -0.04 1.68 1.53 2ipaA1 LYS 93 HE2 -0.01 -0.06 -0.12 -0.04 2.99 2.76 2ipaA1 LYS 93 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2ipaA1 GLU 94 H -0.03 0.10 -0.11 -0.55 8.60 8.01 2ipaA1 GLU 94 HA -0.02 0.13 0.31 -0.75 4.29 3.96 2ipaA1 GLU 94 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 2ipaA1 GLU 94 HB3 -0.02 0.08 0.00 -0.04 1.99 2.02 2ipaA1 GLU 94 HG2 -0.01 0.07 0.01 -0.04 2.34 2.36 2ipaA1 GLU 94 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.25 2ipaA1 ALA 95 H -0.06 0.07 -0.31 -0.55 8.40 7.56 2ipaA1 ALA 95 HA -0.03 0.09 0.40 -0.75 4.34 4.05 2ipaA1 ALA 95 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 2ipaA1 LEU 96 H -0.07 0.54 -0.22 -0.55 8.37 8.08 2ipaA1 LEU 96 HA -0.04 0.05 0.39 -0.75 4.35 4.00 2ipaA1 LEU 96 HB2 -0.08 0.01 -0.10 -0.04 1.64 1.43 2ipaA1 LEU 96 HB3 -0.04 0.06 -0.03 -0.04 1.64 1.58 2ipaA1 LEU 96 HG -0.01 0.02 -0.22 -0.04 1.64 1.39 2ipaA1 LEU 96 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 2ipaA1 LEU 96 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.70 2ipaA1 GLN 97 H -0.03 0.60 -0.12 -0.55 8.47 8.38 2ipaA1 GLN 97 HA -0.01 0.04 0.42 -0.75 4.36 4.07 2ipaA1 GLN 97 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.16 2ipaA1 GLN 97 HB3 -0.02 0.08 0.09 -0.04 2.02 2.14 2ipaA1 GLN 97 HG2 -0.02 0.13 0.09 -0.04 2.40 2.57 2ipaA1 GLN 97 HG3 -0.01 -0.00 -0.21 -0.04 2.39 2.13 2ipaA1 GLN 97 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.89 2ipaA1 GLN 97 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 2ipaA1 GLU 98 H -0.02 0.45 -0.24 -0.55 8.60 8.25 2ipaA1 GLU 98 HA -0.01 0.03 0.38 -0.75 4.29 3.93 2ipaA1 GLU 98 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 2ipaA1 GLU 98 HB3 -0.02 0.09 0.16 -0.04 1.99 2.18 2ipaA1 GLU 98 HG2 -0.01 0.02 -0.19 -0.04 2.34 2.12 2ipaA1 GLU 98 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 2ipaA1 LEU 99 H -0.00 0.52 -0.20 -0.55 8.37 8.14 2ipaA1 LEU 99 HA 0.04 0.01 0.25 -0.75 4.35 3.89 2ipaA1 LEU 99 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 2ipaA1 LEU 99 HB3 0.01 0.13 0.12 -0.04 1.64 1.85 2ipaA1 LEU 99 HG 0.04 0.00 -0.30 -0.04 1.64 1.34 2ipaA1 LEU 99 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2ipaA1 LEU 99 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 2ipaA1 VAL 100 H 0.02 0.39 -0.28 -0.55 8.24 7.82 2ipaA1 VAL 100 HA 0.09 0.08 0.61 -0.75 4.13 4.16 2ipaA1 VAL 100 HB 0.03 -0.04 -0.01 -0.04 2.12 2.06 2ipaA1 VAL 100 HG13 0.01 0.05 0.01 -0.04 0.97 0.99 2ipaA1 VAL 100 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 2ipaA1 ASN 101 H 0.01 0.57 -0.05 -0.55 8.53 8.50 2ipaA1 ASN 101 HA -0.01 -0.00 0.31 -0.75 4.76 4.31 2ipaA1 ASN 101 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 2ipaA1 ASN 101 HB3 -0.02 0.02 0.12 -0.04 2.79 2.88 2ipaA1 ASN 101 HD21 -0.03 -0.01 -0.13 -0.04 7.03 6.82 2ipaA1 ASN 101 HD22 -0.02 -0.04 -0.07 -0.04 7.74 7.56 2ipaA1 LYS 102 H -0.03 0.44 -0.41 -0.55 8.42 7.87 2ipaA1 LYS 102 HA -0.17 -0.02 0.40 -0.75 4.32 3.77 2ipaA1 LYS 102 HB2 -0.04 0.22 -0.00 -0.04 1.87 2.01 2ipaA1 LYS 102 HB3 -0.56 -0.05 -0.04 -0.04 1.79 1.11 2ipaA1 LYS 102 HG2 -0.09 -0.07 0.01 -0.04 1.46 1.27 2ipaA1 LYS 102 HG3 -0.06 -0.01 -0.01 -0.04 1.46 1.34 2ipaA1 LYS 102 HD2 0.00 -0.10 -0.06 -0.04 1.69 1.49 2ipaA1 LYS 102 HD3 0.01 0.04 -0.22 -0.04 1.68 1.47 2ipaA1 LYS 102 HE2 0.07 -0.11 -0.00 -0.04 2.99 2.91 2ipaA1 LYS 102 HE3 0.17 0.26 0.06 -0.04 2.99 3.44 2ipaA1 HIS 103 H -0.00 0.40 -0.34 -0.55 8.41 7.92 2ipaA1 HIS 103 HA 0.00 0.13 0.77 -0.75 4.63 4.78 2ipaA1 HIS 103 HB2 0.00 0.02 -0.04 -0.04 3.26 3.20 2ipaA1 HIS 103 HB3 0.01 -0.05 -0.02 -0.04 3.20 3.09 2ipaA1 HIS 103 HD2 0.00 0.19 -0.06 -0.04 6.97 7.05 2ipaA1 HIS 103 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 2ipaA1 LEU 104 H 0.04 0.41 0.06 -0.55 8.37 8.33 2ipaA1 LEU 104 HA 0.03 0.06 0.37 -0.75 4.35 4.05 2ipaA1 LEU 104 HB2 0.02 -0.02 -0.07 -0.04 1.64 1.53 2ipaA1 LEU 104 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 2ipaA1 LEU 104 HG 0.00 -0.01 -0.00 -0.04 1.64 1.59 2ipaA1 LEU 104 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2ipaA1 LEU 104 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.73