============================================================================= 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 -16.863 3.234 -8.162 -99.200 -91.000 PHE 24 1.000 -11.328 1.154 -6.128 -99.200 -91.000 TRP 25 1.040 -7.638 -6.236 -9.816 -99.200 -91.000 TRP6 25 1.020 -6.026 -7.598 -10.960 -99.200 -91.000 TRP 28 1.040 0.606 -1.308 -9.200 -99.200 -91.000 TRP6 28 1.020 2.290 -0.772 -10.819 -99.200 -91.000 TYR 67 0.840 -14.146 7.729 -3.235 -99.200 -91.000 PHE 90 1.000 -3.650 -8.269 4.920 -99.200 -91.000 HIS 103 0.900 -23.410 -1.898 3.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ipaA16 MET 1 HA -0.01 -0.04 0.25 -0.75 4.52 3.97 2ipaA16 MET 1 HB2 -0.01 -0.14 0.21 -0.04 2.15 2.17 2ipaA16 MET 1 HB3 -0.01 -0.08 0.02 -0.04 2.03 1.92 2ipaA16 MET 1 HG2 -0.01 0.17 -0.05 -0.04 2.63 2.69 2ipaA16 MET 1 HG3 -0.01 -0.08 -0.01 -0.04 2.56 2.42 2ipaA16 MET 1 HE3 -0.01 -0.00 -0.14 -0.04 2.10 1.91 2ipaA16 ALA 2 H -0.01 0.31 0.29 -0.55 8.40 8.44 2ipaA16 ALA 2 HA -0.02 0.06 0.34 -0.75 4.34 3.96 2ipaA16 ALA 2 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 2ipaA16 ILE 3 H -0.04 0.17 0.06 -0.55 8.25 7.89 2ipaA16 ILE 3 HA -0.03 0.16 0.78 -0.75 4.18 4.33 2ipaA16 ILE 3 HB -0.07 -0.03 0.14 -0.04 1.89 1.90 2ipaA16 ILE 3 HG12 -0.08 -0.04 -0.13 -0.04 1.49 1.21 2ipaA16 ILE 3 HG13 -0.04 0.02 -0.12 -0.04 1.21 1.03 2ipaA16 ILE 3 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2ipaA16 ILE 3 HD13 -0.04 0.03 -0.25 -0.04 0.88 0.59 2ipaA16 VAL 4 H -0.02 0.81 0.23 -0.55 8.24 8.71 2ipaA16 VAL 4 HA -0.01 0.09 0.65 -0.75 4.13 4.10 2ipaA16 VAL 4 HB -0.00 0.07 0.14 -0.04 2.12 2.28 2ipaA16 VAL 4 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 2ipaA16 VAL 4 HG23 -0.01 0.06 0.00 -0.04 0.95 0.97 2ipaA16 LYS 5 H 0.01 0.23 0.11 -0.55 8.42 8.21 2ipaA16 LYS 5 HA 0.03 0.14 1.08 -0.75 4.32 4.81 2ipaA16 LYS 5 HB2 0.02 0.03 -0.10 -0.04 1.87 1.77 2ipaA16 LYS 5 HB3 0.03 -0.02 0.15 -0.04 1.79 1.92 2ipaA16 LYS 5 HG2 0.08 0.08 0.05 -0.04 1.46 1.62 2ipaA16 LYS 5 HG3 0.11 0.01 0.06 -0.04 1.46 1.60 2ipaA16 LYS 5 HD2 0.07 -0.00 0.01 -0.04 1.69 1.73 2ipaA16 LYS 5 HD3 0.19 -0.10 -0.01 -0.04 1.68 1.72 2ipaA16 LYS 5 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 2ipaA16 LYS 5 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 2ipaA16 ALA 6 H 0.03 0.67 0.26 -0.55 8.40 8.81 2ipaA16 ALA 6 HA 0.07 0.09 0.39 -0.75 4.34 4.13 2ipaA16 ALA 6 HB3 0.11 0.02 -0.06 -0.04 1.41 1.44 2ipaA16 THR 7 H 0.10 0.21 0.20 -0.55 8.28 8.23 2ipaA16 THR 7 HA 0.02 0.15 0.36 -0.75 4.39 4.17 2ipaA16 THR 7 HB 0.03 0.27 0.13 -0.04 4.32 4.71 2ipaA16 THR 7 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 2ipaA16 ASP 8 H 0.04 0.22 0.18 -0.55 8.40 8.29 2ipaA16 ASP 8 HA 0.04 -0.01 0.24 -0.75 4.63 4.15 2ipaA16 ASP 8 HB2 0.03 -0.01 0.15 -0.04 2.71 2.83 2ipaA16 ASP 8 HB3 0.04 -0.00 0.12 -0.04 2.70 2.82 2ipaA16 GLN 9 H 0.07 -0.13 -0.22 -0.55 8.47 7.65 2ipaA16 GLN 9 HA 0.12 0.24 0.90 -0.75 4.36 4.87 2ipaA16 GLN 9 HB2 0.05 -0.04 0.04 -0.04 2.15 2.16 2ipaA16 GLN 9 HB3 0.06 0.07 0.03 -0.04 2.02 2.13 2ipaA16 GLN 9 HG2 0.06 0.09 -0.01 -0.04 2.40 2.50 2ipaA16 GLN 9 HG3 0.06 -0.05 -0.48 -0.04 2.39 1.88 2ipaA16 GLN 9 HE21 0.04 -0.05 -0.09 -0.04 6.97 6.83 2ipaA16 GLN 9 HE22 0.03 0.04 -0.03 -0.04 7.69 7.68 2ipaA16 SER 10 H 0.07 -0.03 0.02 -0.55 8.46 7.97 2ipaA16 SER 10 HA 0.04 0.13 0.42 -0.75 4.49 4.32 2ipaA16 SER 10 HB2 0.06 -0.08 0.06 -0.04 3.95 3.95 2ipaA16 SER 10 HB3 0.04 0.13 0.09 -0.04 3.93 4.15 2ipaA16 PHE 11 H 0.21 0.38 -0.27 -0.55 8.34 8.11 2ipaA16 PHE 11 HA 0.00 0.05 0.40 -0.75 4.62 4.31 2ipaA16 PHE 11 HB2 0.01 -0.08 -0.01 -0.04 3.15 3.03 2ipaA16 PHE 11 HB3 0.05 0.03 -0.04 -0.04 3.06 3.05 2ipaA16 PHE 11 HD2 0.03 -0.03 -0.14 -0.04 7.28 7.09 2ipaA16 PHE 11 HE2 0.12 0.04 -0.14 -0.04 7.38 7.36 2ipaA16 PHE 11 HZ 0.03 0.03 -0.15 -0.04 7.32 7.18 2ipaA16 SER 12 H 0.21 0.18 -0.20 -0.55 8.46 8.10 2ipaA16 SER 12 HA -0.25 0.09 0.22 -0.75 4.49 3.79 2ipaA16 SER 12 HB2 0.05 0.06 0.11 -0.04 3.95 4.13 2ipaA16 SER 12 HB3 0.03 0.06 0.03 -0.04 3.93 4.00 2ipaA16 ALA 13 H 0.02 0.31 -0.16 -0.55 8.40 8.01 2ipaA16 ALA 13 HA -0.01 0.06 0.22 -0.75 4.34 3.85 2ipaA16 ALA 13 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 2ipaA16 GLU 14 H -0.04 0.50 -0.26 -0.55 8.60 8.25 2ipaA16 GLU 14 HA -0.03 0.07 0.50 -0.75 4.29 4.07 2ipaA16 GLU 14 HB2 -0.04 0.07 0.05 -0.04 2.09 2.13 2ipaA16 GLU 14 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 2ipaA16 GLU 14 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 2ipaA16 GLU 14 HG3 0.00 -0.10 -0.08 -0.04 2.34 2.13 2ipaA16 THR 15 H -0.17 0.33 -0.35 -0.55 8.28 7.54 2ipaA16 THR 15 HA -0.11 0.18 0.52 -0.75 4.39 4.22 2ipaA16 THR 15 HB -0.27 -0.07 -0.11 -0.04 4.32 3.83 2ipaA16 THR 15 HG23 -0.42 -0.05 -0.26 -0.04 1.22 0.45 2ipaA16 SER 16 H -0.08 0.35 -0.11 -0.55 8.46 8.07 2ipaA16 SER 16 HA -0.05 -0.02 0.24 -0.75 4.49 3.90 2ipaA16 SER 16 HB2 -0.03 0.04 0.01 -0.04 3.95 3.92 2ipaA16 SER 16 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 2ipaA16 GLU 17 H -0.04 0.28 -0.58 -0.55 8.60 7.72 2ipaA16 GLU 17 HA -0.01 0.08 0.75 -0.75 4.29 4.36 2ipaA16 GLU 17 HB2 -0.02 0.02 -0.09 -0.04 2.09 1.97 2ipaA16 GLU 17 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.90 2ipaA16 GLU 17 HG2 -0.01 0.08 -0.03 -0.04 2.34 2.34 2ipaA16 GLU 17 HG3 -0.01 -0.05 -0.47 -0.04 2.34 1.77 2ipaA16 GLY 18 H -0.00 0.08 0.15 -0.55 8.43 8.11 2ipaA16 GLY 18 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 2ipaA16 GLY 18 HA3 -0.00 0.16 0.52 -0.51 4.01 4.18 2ipaA16 VAL 19 H 0.01 0.25 0.24 -0.55 8.24 8.19 2ipaA16 VAL 19 HA 0.06 0.18 1.05 -0.75 4.13 4.67 2ipaA16 VAL 19 HB 0.02 0.04 0.21 -0.04 2.12 2.35 2ipaA16 VAL 19 HG13 0.12 0.00 -0.05 -0.04 0.97 1.00 2ipaA16 VAL 19 HG23 0.07 0.02 0.03 -0.04 0.95 1.03 2ipaA16 VAL 20 H 0.05 0.73 0.24 -0.55 8.24 8.71 2ipaA16 VAL 20 HA 0.01 0.21 0.99 -0.75 4.13 4.59 2ipaA16 VAL 20 HB -0.04 -0.07 -0.01 -0.04 2.12 1.96 2ipaA16 VAL 20 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.58 2ipaA16 VAL 20 HG23 -0.02 0.08 -0.28 -0.04 0.95 0.69 2ipaA16 LEU 21 H 0.03 0.66 0.38 -0.55 8.37 8.89 2ipaA16 LEU 21 HA 0.09 0.02 0.93 -0.75 4.35 4.64 2ipaA16 LEU 21 HB2 0.05 0.01 0.07 -0.04 1.64 1.73 2ipaA16 LEU 21 HB3 0.04 0.00 0.17 -0.04 1.64 1.81 2ipaA16 LEU 21 HG 0.09 0.03 -0.05 -0.04 1.64 1.67 2ipaA16 LEU 21 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 2ipaA16 LEU 21 HD23 0.06 -0.03 -0.30 -0.04 0.89 0.59 2ipaA16 ALA 22 H 0.14 0.57 0.35 -0.55 8.40 8.91 2ipaA16 ALA 22 HA 0.09 0.25 1.02 -0.75 4.34 4.95 2ipaA16 ALA 22 HB3 0.32 -0.01 -0.02 -0.04 1.41 1.65 2ipaA16 ASP 23 H 0.04 0.56 0.38 -0.55 8.40 8.83 2ipaA16 ASP 23 HA 0.30 0.23 0.98 -0.75 4.63 5.38 2ipaA16 ASP 23 HB2 0.12 0.04 -0.13 -0.04 2.71 2.69 2ipaA16 ASP 23 HB3 0.08 0.03 0.04 -0.04 2.70 2.81 2ipaA16 PHE 24 H 0.39 0.67 0.31 -0.55 8.34 9.16 2ipaA16 PHE 24 HA 0.14 0.15 1.01 -0.75 4.62 5.17 2ipaA16 PHE 24 HB2 0.04 -0.05 0.27 -0.04 3.15 3.37 2ipaA16 PHE 24 HB3 0.03 -0.00 0.05 -0.04 3.06 3.09 2ipaA16 PHE 24 HD2 -0.01 0.01 -0.30 -0.04 7.28 6.94 2ipaA16 PHE 24 HE2 -0.12 -0.01 -0.27 -0.04 7.38 6.93 2ipaA16 PHE 24 HZ -0.60 0.05 -0.22 -0.04 7.32 6.51 2ipaA16 TRP 25 H 0.18 0.66 0.41 -0.55 7.97 8.67 2ipaA16 TRP 25 HA 0.10 0.09 0.86 -0.75 4.62 4.92 2ipaA16 TRP 25 HB2 0.03 0.03 0.12 -0.04 3.23 3.37 2ipaA16 TRP 25 HB3 0.04 -0.00 -0.12 -0.04 3.23 3.10 2ipaA16 TRP 25 HD1 -0.04 0.07 -0.06 -0.04 7.22 7.15 2ipaA16 TRP 25 HE1 -0.04 -0.03 -0.24 -0.04 10.20 9.85 2ipaA16 TRP 25 HE3 -0.02 0.10 -0.07 -0.04 7.59 7.56 2ipaA16 TRP 25 HZ2 -0.04 -0.00 -0.04 -0.04 7.44 7.32 2ipaA16 TRP 25 HZ3 -0.06 0.04 -0.11 -0.04 7.13 6.96 2ipaA16 TRP 25 HH2 -0.06 0.03 -0.04 -0.04 7.19 7.08 2ipaA16 ALA 26 H -0.02 0.30 0.24 -0.55 8.40 8.37 2ipaA16 ALA 26 HA -1.39 0.10 0.30 -0.75 4.34 2.60 2ipaA16 ALA 26 HB3 -0.30 -0.01 -0.06 -0.04 1.41 1.00 2ipaA16 PRO 27 HA -0.14 0.11 0.25 -0.51 4.44 4.15 2ipaA16 PRO 27 HB2 -0.64 0.05 -0.01 -0.04 2.28 1.64 2ipaA16 PRO 27 HB3 -0.24 0.08 0.08 -0.04 2.02 1.90 2ipaA16 PRO 27 HG2 -0.46 0.06 0.05 -0.04 2.03 1.64 2ipaA16 PRO 27 HG3 -0.27 0.07 0.06 -0.04 2.03 1.84 2ipaA16 PRO 27 HD2 -0.89 0.12 0.13 -0.04 3.68 3.00 2ipaA16 PRO 27 HD3 -0.88 0.09 0.16 -0.04 3.65 2.97 2ipaA16 TRP 28 H -0.62 0.01 -0.55 -0.55 7.97 6.26 2ipaA16 TRP 28 HA -0.02 0.06 0.25 -0.75 4.62 4.16 2ipaA16 TRP 28 HB2 -0.03 -0.02 -0.05 -0.04 3.23 3.09 2ipaA16 TRP 28 HB3 -0.02 0.04 0.06 -0.04 3.23 3.26 2ipaA16 TRP 28 HD1 -0.09 -0.05 -0.10 -0.04 7.22 6.94 2ipaA16 TRP 28 HE1 -0.11 0.39 0.05 -0.04 10.20 10.49 2ipaA16 TRP 28 HE3 -0.03 0.02 -0.01 -0.04 7.59 7.53 2ipaA16 TRP 28 HZ2 -0.06 0.00 0.05 -0.04 7.44 7.39 2ipaA16 TRP 28 HZ3 -0.03 0.02 -0.01 -0.04 7.13 7.07 2ipaA16 TRP 28 HH2 -0.04 0.01 0.00 -0.04 7.19 7.13 2ipaA16 CYS 29 H 0.12 0.25 -0.25 -0.55 8.50 8.08 2ipaA16 CYS 29 HA 0.11 0.23 0.91 -0.75 4.58 5.07 2ipaA16 CYS 29 HB2 0.17 -0.03 -0.12 -0.04 2.97 2.95 2ipaA16 CYS 29 HB3 0.13 -0.17 -0.10 -0.04 2.97 2.79 2ipaA16 GLY 30 H 0.06 0.18 0.16 -0.55 8.43 8.29 2ipaA16 GLY 30 HA2 0.03 0.14 0.48 -0.51 4.01 4.15 2ipaA16 GLY 30 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 2ipaA16 PRO 31 HA -0.03 0.05 0.39 -0.51 4.44 4.34 2ipaA16 PRO 31 HB2 0.15 0.05 -0.04 -0.04 2.28 2.40 2ipaA16 PRO 31 HB3 0.14 0.01 0.13 -0.04 2.02 2.25 2ipaA16 PRO 31 HG2 0.18 0.16 0.07 -0.04 2.03 2.41 2ipaA16 PRO 31 HG3 -0.16 0.06 0.09 -0.04 2.03 1.98 2ipaA16 PRO 31 HD2 0.08 0.08 0.09 -0.04 3.68 3.88 2ipaA16 PRO 31 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 2ipaA16 SER 32 H 0.13 0.23 -0.56 -0.55 8.46 7.71 2ipaA16 SER 32 HA 0.28 -0.00 0.41 -0.75 4.49 4.42 2ipaA16 SER 32 HB2 0.22 0.25 -0.05 -0.04 3.95 4.34 2ipaA16 SER 32 HB3 0.47 -0.19 0.11 -0.04 3.93 4.29 2ipaA16 LYS 33 H 0.08 0.57 -0.41 -0.55 8.42 8.10 2ipaA16 LYS 33 HA 0.02 0.13 0.80 -0.75 4.32 4.51 2ipaA16 LYS 33 HB2 0.02 0.07 0.08 -0.04 1.87 2.00 2ipaA16 LYS 33 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 2ipaA16 LYS 33 HG2 0.05 -0.00 -0.02 -0.04 1.46 1.45 2ipaA16 LYS 33 HG3 0.13 0.01 -0.24 -0.04 1.46 1.32 2ipaA16 LYS 33 HD2 0.10 -0.04 -0.05 -0.04 1.69 1.66 2ipaA16 LYS 33 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 2ipaA16 LYS 33 HE2 0.06 -0.04 -0.04 -0.04 2.99 2.93 2ipaA16 LYS 33 HE3 0.12 -0.12 -0.11 -0.04 2.99 2.84 2ipaA16 MET 34 H 0.03 0.34 -0.05 -0.55 8.47 8.25 2ipaA16 MET 34 HA -0.02 0.20 0.84 -0.75 4.52 4.78 2ipaA16 MET 34 HB2 -0.06 -0.07 0.13 -0.04 2.15 2.10 2ipaA16 MET 34 HB3 -0.06 0.00 0.04 -0.04 2.03 1.97 2ipaA16 MET 34 HG2 -0.04 0.11 -0.13 -0.04 2.63 2.53 2ipaA16 MET 34 HG3 -0.04 0.08 -0.31 -0.04 2.56 2.24 2ipaA16 MET 34 HE3 -0.28 -0.03 -0.15 -0.04 2.10 1.60 2ipaA16 ILE 35 H 0.05 0.62 0.32 -0.55 8.25 8.69 2ipaA16 ILE 35 HA 0.05 0.09 0.52 -0.75 4.18 4.09 2ipaA16 ILE 35 HB 0.12 -0.01 0.14 -0.04 1.89 2.10 2ipaA16 ILE 35 HG12 0.12 0.04 -0.05 -0.04 1.49 1.57 2ipaA16 ILE 35 HG13 0.08 -0.00 0.02 -0.04 1.21 1.26 2ipaA16 ILE 35 HG23 0.12 0.00 -0.16 -0.04 0.93 0.86 2ipaA16 ILE 35 HD13 0.14 0.03 0.09 -0.04 0.88 1.09 2ipaA16 ALA 36 H 0.01 0.09 -0.35 -0.55 8.40 7.60 2ipaA16 ALA 36 HA -0.11 0.04 0.24 -0.75 4.34 3.75 2ipaA16 ALA 36 HB3 -0.18 0.04 -0.01 -0.04 1.41 1.22 2ipaA16 PRO 37 HA -0.06 0.06 0.40 -0.51 4.44 4.34 2ipaA16 PRO 37 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 2ipaA16 PRO 37 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 2ipaA16 PRO 37 HG2 -0.02 0.13 0.06 -0.04 2.03 2.15 2ipaA16 PRO 37 HG3 -0.03 0.14 0.04 -0.04 2.03 2.14 2ipaA16 PRO 37 HD2 -0.03 -0.14 -0.62 -0.04 3.68 2.84 2ipaA16 PRO 37 HD3 -0.07 0.15 -0.10 -0.04 3.65 3.59 2ipaA16 VAL 38 H -0.01 0.43 -0.36 -0.55 8.24 7.75 2ipaA16 VAL 38 HA -0.00 -0.02 0.34 -0.75 4.13 3.69 2ipaA16 VAL 38 HB 0.02 0.12 0.22 -0.04 2.12 2.43 2ipaA16 VAL 38 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 2ipaA16 VAL 38 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 2ipaA16 LEU 39 H -0.02 0.58 -0.27 -0.55 8.37 8.11 2ipaA16 LEU 39 HA -0.00 0.03 0.46 -0.75 4.35 4.08 2ipaA16 LEU 39 HB2 -0.05 0.18 0.12 -0.04 1.64 1.85 2ipaA16 LEU 39 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 2ipaA16 LEU 39 HG 0.02 0.07 -0.04 -0.04 1.64 1.64 2ipaA16 LEU 39 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.70 2ipaA16 LEU 39 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2ipaA16 GLU 40 H -0.05 0.44 -0.05 -0.55 8.60 8.39 2ipaA16 GLU 40 HA -0.04 0.03 0.47 -0.75 4.29 3.99 2ipaA16 GLU 40 HB2 -0.05 0.08 0.15 -0.04 2.09 2.23 2ipaA16 GLU 40 HB3 -0.05 -0.01 0.07 -0.04 1.99 1.97 2ipaA16 GLU 40 HG2 -0.08 -0.03 0.03 -0.04 2.34 2.22 2ipaA16 GLU 40 HG3 -0.09 0.15 0.06 -0.04 2.34 2.41 2ipaA16 GLU 41 H -0.02 0.64 -0.18 -0.55 8.60 8.49 2ipaA16 GLU 41 HA -0.02 0.05 0.48 -0.75 4.29 4.05 2ipaA16 GLU 41 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 2ipaA16 GLU 41 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 2ipaA16 GLU 41 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.26 2ipaA16 GLU 41 HG3 -0.02 0.11 -0.03 -0.04 2.34 2.36 2ipaA16 LEU 42 H -0.01 0.27 -0.50 -0.55 8.37 7.58 2ipaA16 LEU 42 HA -0.01 0.05 0.69 -0.75 4.35 4.34 2ipaA16 LEU 42 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 2ipaA16 LEU 42 HB3 -0.00 0.13 0.17 -0.04 1.64 1.90 2ipaA16 LEU 42 HG -0.01 0.01 -0.29 -0.04 1.64 1.31 2ipaA16 LEU 42 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2ipaA16 LEU 42 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.67 2ipaA16 ASP 43 H -0.02 0.60 0.01 -0.55 8.40 8.45 2ipaA16 ASP 43 HA -0.01 0.06 0.30 -0.75 4.63 4.22 2ipaA16 ASP 43 HB2 -0.02 -0.01 -0.04 -0.04 2.71 2.61 2ipaA16 ASP 43 HB3 -0.02 0.03 0.11 -0.04 2.70 2.78 2ipaA16 GLN 44 H -0.02 0.51 -0.15 -0.55 8.47 8.27 2ipaA16 GLN 44 HA -0.01 0.08 0.41 -0.75 4.36 4.08 2ipaA16 GLN 44 HB2 -0.02 0.02 0.08 -0.04 2.15 2.20 2ipaA16 GLN 44 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 2ipaA16 GLN 44 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.35 2ipaA16 GLN 44 HG3 -0.02 0.06 0.06 -0.04 2.39 2.45 2ipaA16 GLN 44 HE21 -0.02 0.30 -0.52 -0.04 6.97 6.69 2ipaA16 GLN 44 HE22 -0.02 -0.08 -0.15 -0.04 7.69 7.39 2ipaA16 GLU 45 H -0.01 0.17 -0.82 -0.55 8.60 7.40 2ipaA16 GLU 45 HA -0.01 0.11 0.64 -0.75 4.29 4.28 2ipaA16 GLU 45 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 2ipaA16 GLU 45 HB3 -0.01 0.15 0.19 -0.04 1.99 2.28 2ipaA16 GLU 45 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 2ipaA16 GLU 45 HG3 -0.01 0.02 -0.20 -0.04 2.34 2.11 2ipaA16 MET 46 H -0.01 0.56 0.13 -0.55 8.47 8.60 2ipaA16 MET 46 HA -0.01 0.14 0.79 -0.75 4.52 4.68 2ipaA16 MET 46 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.20 2ipaA16 MET 46 HB3 -0.01 0.05 -0.15 -0.04 2.03 1.87 2ipaA16 MET 46 HG2 -0.01 0.08 0.03 -0.04 2.63 2.68 2ipaA16 MET 46 HG3 -0.01 0.02 -0.14 -0.04 2.56 2.38 2ipaA16 MET 46 HE3 -0.04 0.00 -0.06 -0.04 2.10 1.97 2ipaA16 GLY 47 H -0.01 0.46 0.11 -0.55 8.43 8.44 2ipaA16 GLY 47 HA2 -0.01 0.10 0.57 -0.51 4.01 4.16 2ipaA16 GLY 47 HA3 -0.01 0.19 0.43 -0.51 4.01 4.11 2ipaA16 ASP 48 H -0.01 -0.02 -0.69 -0.55 8.40 7.12 2ipaA16 ASP 48 HA -0.01 0.10 0.53 -0.75 4.63 4.50 2ipaA16 ASP 48 HB2 -0.01 -0.00 0.04 -0.04 2.71 2.70 2ipaA16 ASP 48 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.64 2ipaA16 LYS 49 H -0.01 0.40 -0.14 -0.55 8.42 8.12 2ipaA16 LYS 49 HA -0.01 0.15 0.82 -0.75 4.32 4.52 2ipaA16 LYS 49 HB2 -0.02 0.02 0.01 -0.04 1.87 1.85 2ipaA16 LYS 49 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 2ipaA16 LYS 49 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.36 2ipaA16 LYS 49 HG3 -0.01 -0.03 -0.29 -0.04 1.46 1.10 2ipaA16 LYS 49 HD2 -0.01 -0.13 0.04 -0.04 1.69 1.55 2ipaA16 LYS 49 HD3 -0.02 0.06 0.10 -0.04 1.68 1.78 2ipaA16 LYS 49 HE2 -0.01 0.01 0.06 -0.04 2.99 3.00 2ipaA16 LYS 49 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2ipaA16 LEU 50 H -0.01 0.14 0.10 -0.55 8.37 8.05 2ipaA16 LEU 50 HA -0.01 0.23 0.89 -0.75 4.35 4.71 2ipaA16 LEU 50 HB2 -0.02 -0.04 -0.16 -0.04 1.64 1.38 2ipaA16 LEU 50 HB3 -0.01 -0.01 -0.11 -0.04 1.64 1.46 2ipaA16 LEU 50 HG -0.00 0.02 -0.43 -0.04 1.64 1.19 2ipaA16 LEU 50 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2ipaA16 LEU 50 HD23 -0.01 -0.04 -0.19 -0.04 0.89 0.60 2ipaA16 LYS 51 H 0.00 0.39 0.40 -0.55 8.42 8.65 2ipaA16 LYS 51 HA -0.01 0.21 0.96 -0.75 4.32 4.73 2ipaA16 LYS 51 HB2 -0.01 0.04 0.08 -0.04 1.87 1.93 2ipaA16 LYS 51 HB3 -0.01 0.00 0.16 -0.04 1.79 1.90 2ipaA16 LYS 51 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 2ipaA16 LYS 51 HG3 -0.01 -0.04 0.14 -0.04 1.46 1.51 2ipaA16 LYS 51 HD2 -0.02 0.09 -0.06 -0.04 1.69 1.66 2ipaA16 LYS 51 HD3 -0.01 -0.13 -0.02 -0.04 1.68 1.48 2ipaA16 LYS 51 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 2ipaA16 LYS 51 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2ipaA16 ILE 52 H -0.01 0.47 0.37 -0.55 8.25 8.53 2ipaA16 ILE 52 HA 0.01 0.30 1.02 -0.75 4.18 4.75 2ipaA16 ILE 52 HB -0.01 0.00 0.05 -0.04 1.89 1.89 2ipaA16 ILE 52 HG12 0.01 0.02 -0.08 -0.04 1.49 1.39 2ipaA16 ILE 52 HG13 -0.00 0.02 -0.41 -0.04 1.21 0.78 2ipaA16 ILE 52 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.73 2ipaA16 ILE 52 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.69 2ipaA16 VAL 53 H 0.02 0.63 0.39 -0.55 8.24 8.73 2ipaA16 VAL 53 HA 0.00 0.18 0.77 -0.75 4.13 4.32 2ipaA16 VAL 53 HB 0.05 -0.04 -0.05 -0.04 2.12 2.03 2ipaA16 VAL 53 HG13 0.04 -0.04 -0.23 -0.04 0.97 0.69 2ipaA16 VAL 53 HG23 -0.01 0.05 -0.35 -0.04 0.95 0.60 2ipaA16 LYS 54 H 0.01 0.59 0.29 -0.55 8.42 8.75 2ipaA16 LYS 54 HA -0.01 0.29 1.05 -0.75 4.32 4.90 2ipaA16 LYS 54 HB2 -0.01 0.06 0.05 -0.04 1.87 1.93 2ipaA16 LYS 54 HB3 0.19 -0.04 -0.05 -0.04 1.79 1.84 2ipaA16 LYS 54 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 2ipaA16 LYS 54 HG3 -0.05 0.00 -0.36 -0.04 1.46 1.01 2ipaA16 LYS 54 HD2 -0.19 0.01 -0.10 -0.04 1.69 1.37 2ipaA16 LYS 54 HD3 -0.34 0.03 -0.09 -0.04 1.68 1.24 2ipaA16 LYS 54 HE2 -0.33 -0.02 -0.11 -0.04 2.99 2.48 2ipaA16 LYS 54 HE3 -0.16 -0.04 -0.13 -0.04 2.99 2.62 2ipaA16 ILE 55 H -0.11 0.65 0.42 -0.55 8.25 8.65 2ipaA16 ILE 55 HA -0.07 0.14 0.76 -0.75 4.18 4.26 2ipaA16 ILE 55 HB -1.16 0.07 0.09 -0.04 1.89 0.85 2ipaA16 ILE 55 HG12 -0.42 0.02 -0.28 -0.04 1.49 0.77 2ipaA16 ILE 55 HG13 -0.90 0.03 -0.18 -0.04 1.21 0.13 2ipaA16 ILE 55 HG23 -0.09 -0.01 -0.36 -0.04 0.93 0.43 2ipaA16 ILE 55 HD13 -0.10 0.02 -0.21 -0.04 0.88 0.56 2ipaA16 ASP 56 H -0.00 0.21 0.06 -0.55 8.40 8.13 2ipaA16 ASP 56 HA -0.72 0.39 0.86 -0.75 4.63 4.40 2ipaA16 ASP 56 HB2 0.16 0.14 0.11 -0.04 2.71 3.09 2ipaA16 ASP 56 HB3 -0.03 -0.09 0.28 -0.04 2.70 2.82 2ipaA16 VAL 57 H -0.31 0.80 0.16 -0.55 8.24 8.35 2ipaA16 VAL 57 HA 0.02 -0.00 0.43 -0.75 4.13 3.82 2ipaA16 VAL 57 HB 0.11 0.05 0.03 -0.04 2.12 2.27 2ipaA16 VAL 57 HG13 0.20 0.02 -0.14 -0.04 0.97 1.01 2ipaA16 VAL 57 HG23 0.12 0.05 -0.26 -0.04 0.95 0.82 2ipaA16 ASP 58 H -0.07 0.23 -0.49 -0.55 8.40 7.52 2ipaA16 ASP 58 HA 0.19 0.15 0.31 -0.75 4.63 4.53 2ipaA16 ASP 58 HB2 0.11 0.11 0.06 -0.04 2.71 2.96 2ipaA16 ASP 58 HB3 -0.21 -0.10 0.00 -0.04 2.70 2.35 2ipaA16 GLU 59 H -0.09 0.06 0.11 -0.55 8.60 8.14 2ipaA16 GLU 59 HA -0.01 0.17 0.56 -0.75 4.29 4.26 2ipaA16 GLU 59 HB2 -0.05 0.05 0.14 -0.04 2.09 2.19 2ipaA16 GLU 59 HB3 -0.04 -0.08 0.27 -0.04 1.99 2.09 2ipaA16 GLU 59 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 2ipaA16 GLU 59 HG3 0.01 0.00 -0.17 -0.04 2.34 2.13 2ipaA16 ASN 60 H -0.03 0.41 0.22 -0.55 8.53 8.58 2ipaA16 ASN 60 HA 0.01 0.20 0.87 -0.75 4.76 5.09 2ipaA16 ASN 60 HB2 0.01 -0.20 0.30 -0.04 2.88 2.94 2ipaA16 ASN 60 HB3 0.01 0.13 0.01 -0.04 2.79 2.90 2ipaA16 ASN 60 HD21 0.03 0.03 0.07 -0.04 7.03 7.12 2ipaA16 ASN 60 HD22 0.06 0.06 0.13 -0.04 7.74 7.94 2ipaA16 GLN 61 H 0.02 0.29 -0.27 -0.55 8.47 7.96 2ipaA16 GLN 61 HA 0.05 0.05 0.21 -0.75 4.36 3.92 2ipaA16 GLN 61 HB2 0.06 0.05 0.01 -0.04 2.15 2.23 2ipaA16 GLN 61 HB3 0.06 -0.12 -0.22 -0.04 2.02 1.69 2ipaA16 GLN 61 HG2 0.04 0.03 -0.20 -0.04 2.40 2.23 2ipaA16 GLN 61 HG3 0.03 -0.00 -0.29 -0.04 2.39 2.09 2ipaA16 GLN 61 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.81 2ipaA16 GLN 61 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.64 2ipaA16 GLU 62 H 0.02 0.05 -0.79 -0.55 8.60 7.34 2ipaA16 GLU 62 HA 0.02 0.12 0.31 -0.75 4.29 3.99 2ipaA16 GLU 62 HB2 0.02 -0.11 0.08 -0.04 2.09 2.04 2ipaA16 GLU 62 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 2ipaA16 GLU 62 HG2 0.02 0.08 0.02 -0.04 2.34 2.41 2ipaA16 GLU 62 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 2ipaA16 THR 63 H 0.01 0.14 -0.19 -0.55 8.28 7.69 2ipaA16 THR 63 HA 0.01 0.16 0.32 -0.75 4.39 4.11 2ipaA16 THR 63 HB -0.07 -0.03 -0.10 -0.04 4.32 4.08 2ipaA16 THR 63 HG23 -0.59 0.02 -0.18 -0.04 1.22 0.43 2ipaA16 ALA 64 H 0.09 0.09 -0.58 -0.55 8.40 7.46 2ipaA16 ALA 64 HA 0.04 0.06 0.20 -0.75 4.34 3.90 2ipaA16 ALA 64 HB3 0.19 -0.01 0.02 -0.04 1.41 1.57 2ipaA16 GLY 65 H 0.04 0.37 0.11 -0.55 8.43 8.40 2ipaA16 GLY 65 HA2 -0.00 0.08 0.45 -0.51 4.01 4.02 2ipaA16 GLY 65 HA3 0.01 0.01 0.31 -0.51 4.01 3.82 2ipaA16 LYS 66 H 0.03 0.45 -0.34 -0.55 8.42 8.00 2ipaA16 LYS 66 HA 0.01 0.00 0.37 -0.75 4.32 3.95 2ipaA16 LYS 66 HB2 0.03 -0.06 0.07 -0.04 1.87 1.87 2ipaA16 LYS 66 HB3 0.05 0.04 0.11 -0.04 1.79 1.94 2ipaA16 LYS 66 HG2 0.04 0.04 -0.21 -0.04 1.46 1.30 2ipaA16 LYS 66 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 2ipaA16 LYS 66 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.65 2ipaA16 LYS 66 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 2ipaA16 LYS 66 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.91 2ipaA16 LYS 66 HE3 0.09 0.01 -0.01 -0.04 2.99 3.04 2ipaA16 TYR 67 H 0.11 0.48 -0.11 -0.55 8.29 8.22 2ipaA16 TYR 67 HA -0.02 0.01 0.43 -0.75 4.56 4.22 2ipaA16 TYR 67 HB2 -0.09 -0.00 0.10 -0.04 3.06 3.03 2ipaA16 TYR 67 HB3 -0.13 0.01 0.03 -0.04 2.98 2.84 2ipaA16 TYR 67 HD2 -0.03 0.05 -0.23 -0.04 7.15 6.90 2ipaA16 TYR 67 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 2ipaA16 GLY 68 H 0.07 0.42 -0.22 -0.55 8.43 8.15 2ipaA16 GLY 68 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 2ipaA16 GLY 68 HA3 -0.01 0.11 0.74 -0.51 4.01 4.34 2ipaA16 VAL 69 H -0.01 0.40 -0.02 -0.55 8.24 8.06 2ipaA16 VAL 69 HA -0.08 0.08 0.57 -0.75 4.13 3.94 2ipaA16 VAL 69 HB -0.19 -0.09 0.00 -0.04 2.12 1.80 2ipaA16 VAL 69 HG13 -0.41 -0.03 -0.08 -0.04 0.97 0.40 2ipaA16 VAL 69 HG23 -0.39 0.02 -0.22 -0.04 0.95 0.32 2ipaA16 MET 70 H -0.06 0.13 0.07 -0.55 8.47 8.07 2ipaA16 MET 70 HA -0.04 0.13 0.61 -0.75 4.52 4.46 2ipaA16 MET 70 HB2 -0.05 0.02 -0.05 -0.04 2.15 2.04 2ipaA16 MET 70 HB3 -0.06 0.01 0.13 -0.04 2.03 2.06 2ipaA16 MET 70 HG2 -0.04 0.14 -0.25 -0.04 2.63 2.44 2ipaA16 MET 70 HG3 -0.04 -0.08 -0.57 -0.04 2.56 1.84 2ipaA16 MET 70 HE3 -0.04 -0.00 -0.07 -0.04 2.10 1.95 2ipaA16 SER 71 H -0.04 0.06 0.10 -0.55 8.46 8.03 2ipaA16 SER 71 HA -0.01 0.21 0.78 -0.75 4.49 4.71 2ipaA16 SER 71 HB2 0.01 0.10 -0.21 -0.04 3.95 3.80 2ipaA16 SER 71 HB3 -0.02 0.09 -0.15 -0.04 3.93 3.81 2ipaA16 ILE 72 H 0.06 0.27 0.10 -0.55 8.25 8.12 2ipaA16 ILE 72 HA 0.13 0.18 0.95 -0.75 4.18 4.69 2ipaA16 ILE 72 HB 0.14 -0.02 -0.05 -0.04 1.89 1.93 2ipaA16 ILE 72 HG12 0.10 0.04 -0.03 -0.04 1.49 1.55 2ipaA16 ILE 72 HG13 0.23 -0.03 -0.10 -0.04 1.21 1.27 2ipaA16 ILE 72 HG23 0.18 0.01 0.07 -0.04 0.93 1.15 2ipaA16 ILE 72 HD13 0.16 0.03 -0.36 -0.04 0.88 0.67 2ipaA16 PRO 73 HA 0.18 0.24 0.51 -0.51 4.44 4.87 2ipaA16 PRO 73 HB2 0.17 0.12 -0.12 -0.04 2.28 2.42 2ipaA16 PRO 73 HB3 0.19 -0.08 -0.01 -0.04 2.02 2.08 2ipaA16 PRO 73 HG2 0.16 0.13 -0.36 -0.04 2.03 1.92 2ipaA16 PRO 73 HG3 0.23 -0.06 -0.03 -0.04 2.03 2.13 2ipaA16 PRO 73 HD2 0.17 0.05 0.30 -0.04 3.68 4.15 2ipaA16 PRO 73 HD3 0.21 0.03 0.08 -0.04 3.65 3.92 2ipaA16 THR 74 H 0.19 0.37 0.33 -0.55 8.28 8.63 2ipaA16 THR 74 HA 0.01 0.25 1.02 -0.75 4.39 4.91 2ipaA16 THR 74 HB -0.23 -0.06 0.11 -0.04 4.32 4.09 2ipaA16 THR 74 HG23 -0.34 0.04 0.00 -0.04 1.22 0.88 2ipaA16 LEU 75 H -0.00 0.71 0.31 -0.55 8.37 8.84 2ipaA16 LEU 75 HA 0.24 0.17 0.94 -0.75 4.35 4.94 2ipaA16 LEU 75 HB2 0.11 -0.05 -0.37 -0.04 1.64 1.29 2ipaA16 LEU 75 HB3 0.07 -0.03 0.06 -0.04 1.64 1.70 2ipaA16 LEU 75 HG 0.14 0.05 0.03 -0.04 1.64 1.81 2ipaA16 LEU 75 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.84 2ipaA16 LEU 75 HD23 0.09 0.01 -0.25 -0.04 0.89 0.71 2ipaA16 LEU 76 H 0.24 0.64 0.16 -0.55 8.37 8.87 2ipaA16 LEU 76 HA 0.02 0.19 1.04 -0.75 4.35 4.85 2ipaA16 LEU 76 HB2 0.27 -0.06 0.08 -0.04 1.64 1.89 2ipaA16 LEU 76 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 2ipaA16 LEU 76 HG -0.36 -0.11 -0.21 -0.04 1.64 0.93 2ipaA16 LEU 76 HD13 -0.77 0.00 -0.11 -0.04 0.93 0.01 2ipaA16 LEU 76 HD23 -0.32 0.04 -0.12 -0.04 0.89 0.45 2ipaA16 VAL 77 H 0.06 0.74 0.30 -0.55 8.24 8.79 2ipaA16 VAL 77 HA 0.11 0.06 1.08 -0.75 4.13 4.62 2ipaA16 VAL 77 HB 0.15 -0.06 0.08 -0.04 2.12 2.24 2ipaA16 VAL 77 HG13 0.27 0.02 -0.08 -0.04 0.97 1.15 2ipaA16 VAL 77 HG23 0.12 0.00 -0.21 -0.04 0.95 0.81 2ipaA16 LEU 78 H 0.07 0.74 0.39 -0.55 8.37 9.02 2ipaA16 LEU 78 HA -0.02 0.17 0.97 -0.75 4.35 4.71 2ipaA16 LEU 78 HB2 -0.05 0.08 -0.04 -0.04 1.64 1.59 2ipaA16 LEU 78 HB3 -0.05 0.02 -0.22 -0.04 1.64 1.35 2ipaA16 LEU 78 HG 0.05 -0.06 -0.54 -0.04 1.64 1.05 2ipaA16 LEU 78 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 2ipaA16 LEU 78 HD23 -0.07 -0.03 -0.31 -0.04 0.89 0.44 2ipaA16 LYS 79 H -0.03 0.65 0.29 -0.55 8.42 8.78 2ipaA16 LYS 79 HA 0.02 0.25 0.64 -0.75 4.32 4.48 2ipaA16 LYS 79 HB2 0.05 0.02 0.04 -0.04 1.87 1.93 2ipaA16 LYS 79 HB3 0.10 0.02 0.01 -0.04 1.79 1.88 2ipaA16 LYS 79 HG2 -0.08 -0.04 -0.02 -0.04 1.46 1.29 2ipaA16 LYS 79 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.28 2ipaA16 LYS 79 HD2 0.08 0.01 -0.09 -0.04 1.69 1.64 2ipaA16 LYS 79 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.53 2ipaA16 LYS 79 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.87 2ipaA16 LYS 79 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.00 2ipaA16 ASP 80 H -0.00 0.77 0.06 -0.55 8.40 8.68 2ipaA16 ASP 80 HA -0.01 -0.00 0.12 -0.75 4.63 3.98 2ipaA16 ASP 80 HB2 0.01 -0.03 0.01 -0.04 2.71 2.66 2ipaA16 ASP 80 HB3 0.00 0.05 -0.13 -0.04 2.70 2.58 2ipaA16 GLY 81 H -0.03 0.16 -0.50 -0.55 8.43 7.52 2ipaA16 GLY 81 HA2 -0.02 -0.07 0.31 -0.51 4.01 3.72 2ipaA16 GLY 81 HA3 -0.00 0.14 0.82 -0.51 4.01 4.46 2ipaA16 GLU 82 H -0.01 0.56 0.09 -0.55 8.60 8.69 2ipaA16 GLU 82 HA 0.05 0.12 0.89 -0.75 4.29 4.58 2ipaA16 GLU 82 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 2ipaA16 GLU 82 HB3 0.02 -0.01 -0.35 -0.04 1.99 1.61 2ipaA16 GLU 82 HG2 -0.01 0.09 -0.01 -0.04 2.34 2.37 2ipaA16 GLU 82 HG3 -0.01 0.14 -0.30 -0.04 2.34 2.13 2ipaA16 VAL 83 H 0.10 0.11 0.14 -0.55 8.24 8.04 2ipaA16 VAL 83 HA 0.02 0.19 0.67 -0.75 4.13 4.27 2ipaA16 VAL 83 HB 0.14 -0.01 0.07 -0.04 2.12 2.28 2ipaA16 VAL 83 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 2ipaA16 VAL 83 HG23 0.13 -0.01 -0.03 -0.04 0.95 1.00 2ipaA16 VAL 84 H -0.07 0.61 0.49 -0.55 8.24 8.72 2ipaA16 VAL 84 HA -0.08 0.12 0.77 -0.75 4.13 4.18 2ipaA16 VAL 84 HB -0.34 -0.02 0.02 -0.04 2.12 1.74 2ipaA16 VAL 84 HG13 -0.10 0.03 -0.14 -0.04 0.97 0.71 2ipaA16 VAL 84 HG23 -0.57 -0.01 -0.16 -0.04 0.95 0.17 2ipaA16 GLU 85 H -0.05 0.37 0.37 -0.55 8.60 8.74 2ipaA16 GLU 85 HA 0.01 0.15 0.58 -0.75 4.29 4.27 2ipaA16 GLU 85 HB2 0.13 -0.04 -0.03 -0.04 2.09 2.10 2ipaA16 GLU 85 HB3 0.08 -0.02 0.02 -0.04 1.99 2.03 2ipaA16 GLU 85 HG2 0.05 0.08 -0.19 -0.04 2.34 2.24 2ipaA16 GLU 85 HG3 0.17 0.16 0.03 -0.04 2.34 2.66 2ipaA16 THR 86 H 0.03 0.31 0.22 -0.55 8.28 8.29 2ipaA16 THR 86 HA 0.01 0.24 1.02 -0.75 4.39 4.91 2ipaA16 THR 86 HB 0.01 -0.01 -0.06 -0.04 4.32 4.21 2ipaA16 THR 86 HG23 -0.02 0.00 0.05 -0.04 1.22 1.22 2ipaA16 SER 87 H 0.00 0.70 0.41 -0.55 8.46 9.03 2ipaA16 SER 87 HA -0.00 0.06 0.41 -0.75 4.49 4.21 2ipaA16 SER 87 HB2 0.03 -0.04 -0.00 -0.04 3.95 3.90 2ipaA16 SER 87 HB3 0.01 0.05 0.03 -0.04 3.93 3.97 2ipaA16 VAL 88 H -0.02 0.20 -0.03 -0.55 8.24 7.85 2ipaA16 VAL 88 HA -0.00 0.15 0.91 -0.75 4.13 4.42 2ipaA16 VAL 88 HB -0.02 0.02 0.13 -0.04 2.12 2.20 2ipaA16 VAL 88 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.86 2ipaA16 VAL 88 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.68 2ipaA16 GLY 89 H 0.03 0.41 0.03 -0.55 8.43 8.35 2ipaA16 GLY 89 HA2 0.03 0.01 0.43 -0.51 4.01 3.96 2ipaA16 GLY 89 HA3 -0.10 0.09 0.39 -0.51 4.01 3.88 2ipaA16 PHE 90 H -0.06 0.09 0.18 -0.55 8.34 8.01 2ipaA16 PHE 90 HA 0.05 0.09 0.55 -0.75 4.62 4.55 2ipaA16 PHE 90 HB2 0.04 -0.01 0.06 -0.04 3.15 3.20 2ipaA16 PHE 90 HB3 0.05 -0.06 0.15 -0.04 3.06 3.16 2ipaA16 PHE 90 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.17 2ipaA16 PHE 90 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 2ipaA16 PHE 90 HZ 0.02 0.03 0.00 -0.04 7.32 7.33 2ipaA16 LYS 91 H 0.21 0.24 0.18 -0.55 8.42 8.49 2ipaA16 LYS 91 HA 0.09 0.11 0.44 -0.75 4.32 4.21 2ipaA16 LYS 91 HB2 0.03 -0.03 0.06 -0.04 1.87 1.88 2ipaA16 LYS 91 HB3 -0.00 0.15 -0.19 -0.04 1.79 1.70 2ipaA16 LYS 91 HG2 0.06 -0.04 -0.12 -0.04 1.46 1.32 2ipaA16 LYS 91 HG3 0.05 0.00 -0.31 -0.04 1.46 1.16 2ipaA16 LYS 91 HD2 0.03 0.03 -0.34 -0.04 1.69 1.37 2ipaA16 LYS 91 HD3 0.02 -0.01 -0.26 -0.04 1.68 1.39 2ipaA16 LYS 91 HE2 0.01 0.04 -0.20 -0.04 2.99 2.79 2ipaA16 LYS 91 HE3 0.03 -0.01 -0.13 -0.04 2.99 2.84 2ipaA16 PRO 92 HA 0.07 0.15 0.45 -0.51 4.44 4.61 2ipaA16 PRO 92 HB2 0.04 -0.05 0.10 -0.04 2.28 2.33 2ipaA16 PRO 92 HB3 0.07 0.11 0.11 -0.04 2.02 2.26 2ipaA16 PRO 92 HG2 0.04 -0.14 0.03 -0.04 2.03 1.92 2ipaA16 PRO 92 HG3 0.05 0.13 0.06 -0.04 2.03 2.24 2ipaA16 PRO 92 HD2 0.05 0.15 0.19 -0.04 3.68 4.03 2ipaA16 PRO 92 HD3 0.12 0.19 0.12 -0.04 3.65 4.03 2ipaA16 LYS 93 H 0.03 0.19 0.15 -0.55 8.42 8.24 2ipaA16 LYS 93 HA 0.02 0.14 0.27 -0.75 4.32 3.99 2ipaA16 LYS 93 HB2 0.01 -0.01 0.17 -0.04 1.87 2.00 2ipaA16 LYS 93 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 2ipaA16 LYS 93 HG2 0.01 0.04 0.07 -0.04 1.46 1.53 2ipaA16 LYS 93 HG3 0.00 0.04 -0.04 -0.04 1.46 1.42 2ipaA16 LYS 93 HD2 0.01 -0.13 0.01 -0.04 1.69 1.54 2ipaA16 LYS 93 HD3 -0.00 0.08 -0.48 -0.04 1.68 1.24 2ipaA16 LYS 93 HE2 0.00 -0.09 -0.19 -0.04 2.99 2.68 2ipaA16 LYS 93 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2ipaA16 GLU 94 H 0.02 0.10 -0.11 -0.55 8.60 8.06 2ipaA16 GLU 94 HA 0.01 0.13 0.37 -0.75 4.29 4.04 2ipaA16 GLU 94 HB2 0.01 -0.02 0.02 -0.04 2.09 2.07 2ipaA16 GLU 94 HB3 0.01 0.08 0.02 -0.04 1.99 2.05 2ipaA16 GLU 94 HG2 0.01 0.08 0.01 -0.04 2.34 2.39 2ipaA16 GLU 94 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 2ipaA16 ALA 95 H 0.02 0.09 -0.34 -0.55 8.40 7.63 2ipaA16 ALA 95 HA 0.01 0.08 0.38 -0.75 4.34 4.06 2ipaA16 ALA 95 HB3 0.02 0.03 0.02 -0.04 1.41 1.45 2ipaA16 LEU 96 H 0.03 0.48 -0.31 -0.55 8.37 8.02 2ipaA16 LEU 96 HA 0.03 0.04 0.37 -0.75 4.35 4.03 2ipaA16 LEU 96 HB2 0.03 0.06 -0.05 -0.04 1.64 1.65 2ipaA16 LEU 96 HB3 0.02 0.07 0.01 -0.04 1.64 1.69 2ipaA16 LEU 96 HG 0.04 -0.02 -0.08 -0.04 1.64 1.53 2ipaA16 LEU 96 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 2ipaA16 LEU 96 HD23 0.03 0.00 -0.19 -0.04 0.89 0.68 2ipaA16 GLN 97 H 0.01 0.60 -0.05 -0.55 8.47 8.48 2ipaA16 GLN 97 HA -0.01 0.03 0.31 -0.75 4.36 3.93 2ipaA16 GLN 97 HB2 -0.01 0.00 0.07 -0.04 2.15 2.17 2ipaA16 GLN 97 HB3 -0.00 0.08 0.12 -0.04 2.02 2.17 2ipaA16 GLN 97 HG2 -0.00 0.06 0.12 -0.04 2.40 2.54 2ipaA16 GLN 97 HG3 -0.01 -0.00 -0.18 -0.04 2.39 2.16 2ipaA16 GLN 97 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 2ipaA16 GLN 97 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 2ipaA16 GLU 98 H 0.00 0.56 -0.23 -0.55 8.60 8.38 2ipaA16 GLU 98 HA -0.01 0.01 0.38 -0.75 4.29 3.92 2ipaA16 GLU 98 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 2ipaA16 GLU 98 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 2ipaA16 GLU 98 HG2 0.01 0.03 -0.23 -0.04 2.34 2.11 2ipaA16 GLU 98 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.27 2ipaA16 LEU 99 H 0.01 0.51 -0.25 -0.55 8.37 8.10 2ipaA16 LEU 99 HA 0.03 0.00 0.23 -0.75 4.35 3.86 2ipaA16 LEU 99 HB2 0.03 0.06 0.10 -0.04 1.64 1.80 2ipaA16 LEU 99 HB3 0.04 0.11 0.11 -0.04 1.64 1.85 2ipaA16 LEU 99 HG 0.09 -0.02 -0.25 -0.04 1.64 1.42 2ipaA16 LEU 99 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 2ipaA16 LEU 99 HD23 0.06 -0.02 -0.19 -0.04 0.89 0.69 2ipaA16 VAL 100 H -0.02 0.38 -0.30 -0.55 8.24 7.75 2ipaA16 VAL 100 HA -0.19 0.11 0.57 -0.75 4.13 3.86 2ipaA16 VAL 100 HB 0.01 -0.04 -0.03 -0.04 2.12 2.02 2ipaA16 VAL 100 HG13 -0.04 0.05 -0.01 -0.04 0.97 0.94 2ipaA16 VAL 100 HG23 -0.11 -0.00 -0.10 -0.04 0.95 0.70 2ipaA16 ASN 101 H -0.08 0.66 0.02 -0.55 8.53 8.58 2ipaA16 ASN 101 HA -0.11 -0.06 0.30 -0.75 4.76 4.13 2ipaA16 ASN 101 HB2 -0.05 -0.01 0.10 -0.04 2.88 2.88 2ipaA16 ASN 101 HB3 -0.04 0.04 0.10 -0.04 2.79 2.85 2ipaA16 ASN 101 HD21 -0.02 0.04 -0.22 -0.04 7.03 6.79 2ipaA16 ASN 101 HD22 -0.02 -0.03 -0.09 -0.04 7.74 7.56 2ipaA16 LYS 102 H -0.07 0.44 -0.51 -0.55 8.42 7.73 2ipaA16 LYS 102 HA -0.00 -0.03 0.39 -0.75 4.32 3.93 2ipaA16 LYS 102 HB2 0.05 0.23 -0.02 -0.04 1.87 2.10 2ipaA16 LYS 102 HB3 0.09 -0.04 -0.05 -0.04 1.79 1.75 2ipaA16 LYS 102 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 2ipaA16 LYS 102 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 2ipaA16 LYS 102 HD2 0.02 -0.10 -0.06 -0.04 1.69 1.51 2ipaA16 LYS 102 HD3 0.03 0.04 -0.21 -0.04 1.68 1.50 2ipaA16 LYS 102 HE2 0.05 -0.08 0.01 -0.04 2.99 2.92 2ipaA16 LYS 102 HE3 0.10 0.17 0.04 -0.04 2.99 3.25 2ipaA16 HIS 103 H -0.37 0.44 -0.28 -0.55 8.41 7.65 2ipaA16 HIS 103 HA 0.01 0.14 0.77 -0.75 4.63 4.80 2ipaA16 HIS 103 HB2 0.01 -0.03 0.04 -0.04 3.26 3.24 2ipaA16 HIS 103 HB3 0.01 -0.00 -0.27 -0.04 3.20 2.90 2ipaA16 HIS 103 HD2 0.01 0.05 -0.06 -0.04 6.97 6.93 2ipaA16 HIS 103 HE1 0.01 -0.00 -0.19 -0.04 7.75 7.53 2ipaA16 LEU 104 H -0.34 0.32 0.02 -0.55 8.37 7.82 2ipaA16 LEU 104 HA -0.04 0.06 0.38 -0.75 4.35 4.00 2ipaA16 LEU 104 HB2 -0.19 -0.03 -0.10 -0.04 1.64 1.28 2ipaA16 LEU 104 HB3 -0.16 -0.00 -0.12 -0.04 1.64 1.32 2ipaA16 LEU 104 HG -0.06 -0.05 -0.12 -0.04 1.64 1.36 2ipaA16 LEU 104 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2ipaA16 LEU 104 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81