============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 6 0.900 -6.568 8.423 8.241 -99.200 -91.000 TRP 11 1.040 -3.677 7.604 2.361 -99.200 -91.000 TRP6 11 1.020 -4.890 5.666 1.641 -99.200 -91.000 TYR 12 0.840 -4.916 9.294 -4.633 -99.200 -91.000 HIS 13 0.900 2.343 9.752 -5.543 -99.200 -91.000 HIS 23 0.900 13.607 1.570 -11.819 -99.200 -91.000 PHE 34 1.000 1.545 3.494 4.866 -99.200 -91.000 TYR 45 0.840 -8.112 2.297 -6.832 -99.200 -91.000 PHE 49 1.000 4.053 -3.828 0.912 -99.200 -91.000 HIS 57 0.900 5.109 -1.180 -6.649 -99.200 -91.000 PHE 74 1.000 -11.417 -3.011 0.307 -99.200 -91.000 TYR 83 0.840 -8.460 -4.004 8.880 -99.200 -91.000 TYR 84 0.840 -5.328 -4.539 6.257 -99.200 -91.000 HIS 87 0.900 -5.395 -6.962 12.720 -99.200 -91.000 TYR 90 0.840 3.349 -10.343 0.898 -99.200 -91.000 TYR 97 0.840 8.467 1.859 10.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pleA2 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.60 2pleA2 GLY 1 HA3 0.01 -0.06 0.14 -0.51 4.01 3.60 2pleA2 SER 2 H 0.01 0.13 0.10 -0.55 8.46 8.15 2pleA2 SER 2 HA 0.01 0.23 0.86 -0.75 4.49 4.83 2pleA2 SER 2 HB2 0.01 -0.09 -0.01 -0.04 3.95 3.82 2pleA2 SER 2 HB3 0.01 0.08 -0.03 -0.04 3.93 3.95 2pleA2 PRO 3 HA 0.03 -0.00 0.48 -0.51 4.44 4.44 2pleA2 PRO 3 HB2 0.03 -0.02 -0.11 -0.04 2.28 2.15 2pleA2 PRO 3 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 2pleA2 PRO 3 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 2pleA2 PRO 3 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 2pleA2 PRO 3 HD2 0.01 0.12 0.22 -0.04 3.68 3.98 2pleA2 PRO 3 HD3 0.01 0.22 0.18 -0.04 3.65 4.02 2pleA2 GLY 4 H 0.04 0.07 0.11 -0.55 8.43 8.09 2pleA2 GLY 4 HA2 0.03 0.13 0.39 -0.51 4.01 4.04 2pleA2 GLY 4 HA3 0.04 -0.06 0.38 -0.51 4.01 3.86 2pleA2 ILE 5 H 0.07 0.13 -0.02 -0.55 8.25 7.88 2pleA2 ILE 5 HA 0.06 0.16 0.62 -0.75 4.18 4.27 2pleA2 ILE 5 HB 0.05 0.13 -0.19 -0.04 1.89 1.84 2pleA2 ILE 5 HG12 0.11 -0.04 -0.27 -0.04 1.49 1.25 2pleA2 ILE 5 HG13 0.07 0.02 -0.07 -0.04 1.21 1.19 2pleA2 ILE 5 HG23 0.08 -0.03 -0.02 -0.04 0.93 0.92 2pleA2 ILE 5 HD13 0.03 0.00 -0.05 -0.04 0.88 0.83 2pleA2 HIS 6 H 0.10 0.20 0.02 -0.55 8.41 8.19 2pleA2 HIS 6 HA 0.06 0.08 0.29 -0.75 4.63 4.31 2pleA2 HIS 6 HB2 0.04 -0.06 -0.21 -0.04 3.26 3.00 2pleA2 HIS 6 HB3 0.11 0.07 0.11 -0.04 3.20 3.45 2pleA2 HIS 6 HD2 -0.05 -0.01 -0.05 -0.04 6.97 6.82 2pleA2 HIS 6 HE1 0.06 0.02 -0.04 -0.04 7.75 7.74 2pleA2 GLU 7 H 0.14 -0.04 -0.29 -0.55 8.60 7.87 2pleA2 GLU 7 HA 0.10 0.15 0.47 -0.75 4.29 4.25 2pleA2 GLU 7 HB2 0.08 -0.09 -0.02 -0.04 2.09 2.02 2pleA2 GLU 7 HB3 0.06 0.06 0.01 -0.04 1.99 2.08 2pleA2 GLU 7 HG2 0.06 0.06 -0.02 -0.04 2.34 2.40 2pleA2 GLU 7 HG3 0.05 -0.05 0.06 -0.04 2.34 2.35 2pleA2 SER 8 H 0.06 0.08 0.13 -0.55 8.46 8.18 2pleA2 SER 8 HA 0.05 -0.01 0.34 -0.75 4.49 4.12 2pleA2 SER 8 HB2 0.09 0.09 0.34 -0.04 3.95 4.43 2pleA2 SER 8 HB3 0.06 -0.03 0.10 -0.04 3.93 4.02 2pleA2 LYS 9 H 0.05 0.15 0.09 -0.55 8.42 8.16 2pleA2 LYS 9 HA 0.11 0.05 0.44 -0.75 4.32 4.16 2pleA2 LYS 9 HB2 0.16 0.18 -0.64 -0.04 1.87 1.53 2pleA2 LYS 9 HB3 0.45 0.01 -0.19 -0.04 1.79 2.02 2pleA2 LYS 9 HG2 0.37 0.02 -0.02 -0.04 1.46 1.80 2pleA2 LYS 9 HG3 0.37 -0.26 0.17 -0.04 1.46 1.70 2pleA2 LYS 9 HD2 0.19 0.28 0.06 -0.04 1.69 2.18 2pleA2 LYS 9 HD3 0.22 -0.03 0.03 -0.04 1.68 1.86 2pleA2 LYS 9 HE2 0.15 -0.12 0.10 -0.04 2.99 3.08 2pleA2 LYS 9 HE3 0.12 0.08 0.14 -0.04 2.99 3.29 2pleA2 GLU 10 H 0.07 0.08 0.13 -0.55 8.60 8.33 2pleA2 GLU 10 HA -0.53 0.17 0.68 -0.75 4.29 3.85 2pleA2 GLU 10 HB2 -0.23 -0.05 0.07 -0.04 2.09 1.84 2pleA2 GLU 10 HB3 -0.40 0.02 0.05 -0.04 1.99 1.63 2pleA2 GLU 10 HG2 0.10 0.04 0.10 -0.04 2.34 2.54 2pleA2 GLU 10 HG3 -0.05 -0.03 -0.58 -0.04 2.34 1.64 2pleA2 TRP 11 H -0.06 0.08 0.20 -0.55 7.97 7.64 2pleA2 TRP 11 HA -0.10 0.05 0.37 -0.75 4.62 4.19 2pleA2 TRP 11 HB2 0.08 0.00 0.23 -0.04 3.23 3.50 2pleA2 TRP 11 HB3 0.00 0.05 0.12 -0.04 3.23 3.36 2pleA2 TRP 11 HD1 -0.01 -0.08 -0.11 -0.04 7.22 6.99 2pleA2 TRP 11 HE1 -0.17 0.06 -0.24 -0.04 10.20 9.81 2pleA2 TRP 11 HE3 0.15 -0.08 -0.10 -0.04 7.59 7.52 2pleA2 TRP 11 HZ2 -0.08 -0.02 -0.12 -0.04 7.44 7.18 2pleA2 TRP 11 HZ3 0.04 -0.08 -0.07 -0.04 7.13 6.97 2pleA2 TRP 11 HH2 -0.03 -0.03 -0.13 -0.04 7.19 6.96 2pleA2 TYR 12 H -0.43 -0.03 -0.72 -0.55 8.29 6.56 2pleA2 TYR 12 HA -0.02 0.13 0.84 -0.75 4.56 4.75 2pleA2 TYR 12 HB2 -0.09 -0.05 -0.06 -0.04 3.06 2.82 2pleA2 TYR 12 HB3 -0.48 0.17 -0.13 -0.04 2.98 2.50 2pleA2 TYR 12 HD2 -0.35 0.13 -0.17 -0.04 7.15 6.72 2pleA2 TYR 12 HE2 -0.15 -0.01 -0.08 -0.04 6.85 6.57 2pleA2 HIS 13 H 0.15 0.29 -0.00 -0.55 8.41 8.30 2pleA2 HIS 13 HA -0.23 0.18 0.88 -0.75 4.63 4.71 2pleA2 HIS 13 HB2 -0.00 0.13 0.15 -0.04 3.26 3.50 2pleA2 HIS 13 HB3 -0.03 -0.03 -0.02 -0.04 3.20 3.07 2pleA2 HIS 13 HD2 -0.01 0.06 -0.08 -0.04 6.97 6.89 2pleA2 HIS 13 HE1 -0.07 0.00 -0.03 -0.04 7.75 7.60 2pleA2 ALA 14 H 0.12 0.13 -0.07 -0.55 8.40 8.04 2pleA2 ALA 14 HA 0.08 0.16 0.75 -0.75 4.34 4.59 2pleA2 ALA 14 HB3 0.11 0.01 0.01 -0.04 1.41 1.50 2pleA2 SER 15 H 0.04 0.14 0.11 -0.55 8.46 8.20 2pleA2 SER 15 HA 0.01 0.14 0.66 -0.75 4.49 4.54 2pleA2 SER 15 HB2 0.01 -0.01 0.26 -0.04 3.95 4.16 2pleA2 SER 15 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 2pleA2 LEU 16 H -0.01 0.46 0.23 -0.55 8.37 8.50 2pleA2 LEU 16 HA -0.04 0.07 0.35 -0.75 4.35 3.98 2pleA2 LEU 16 HB2 -0.12 -0.08 0.14 -0.04 1.64 1.54 2pleA2 LEU 16 HB3 -0.04 0.21 -0.20 -0.04 1.64 1.57 2pleA2 LEU 16 HG -0.29 -0.03 -0.18 -0.04 1.64 1.09 2pleA2 LEU 16 HD13 -0.01 -0.09 -0.55 -0.04 0.93 0.24 2pleA2 LEU 16 HD23 -0.21 -0.01 -0.33 -0.04 0.89 0.30 2pleA2 THR 17 H -0.09 0.17 0.08 -0.55 8.28 7.89 2pleA2 THR 17 HA -0.05 -0.01 0.35 -0.75 4.39 3.92 2pleA2 THR 17 HB -0.07 -0.13 -0.02 -0.04 4.32 4.07 2pleA2 THR 17 HG23 -0.04 0.03 0.02 -0.04 1.22 1.18 2pleA2 ARG 18 H -0.04 0.12 0.32 -0.55 8.46 8.30 2pleA2 ARG 18 HA -0.02 0.18 0.43 -0.75 4.34 4.17 2pleA2 ARG 18 HB2 -0.03 -0.17 0.30 -0.04 1.90 1.96 2pleA2 ARG 18 HB3 -0.02 0.05 0.16 -0.04 1.80 1.95 2pleA2 ARG 18 HG2 -0.02 0.28 0.27 -0.04 1.67 2.16 2pleA2 ARG 18 HG3 -0.02 -0.03 0.14 -0.04 1.67 1.72 2pleA2 ARG 18 HD2 -0.02 -0.06 0.05 -0.04 3.22 3.15 2pleA2 ARG 18 HD3 -0.01 0.03 0.09 -0.04 3.22 3.28 2pleA2 ALA 19 H -0.05 0.18 0.13 -0.55 8.40 8.11 2pleA2 ALA 19 HA -0.04 0.11 0.39 -0.75 4.34 4.04 2pleA2 ALA 19 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 2pleA2 GLN 20 H -0.10 -0.02 -0.71 -0.55 8.47 7.09 2pleA2 GLN 20 HA -0.27 0.07 0.27 -0.75 4.36 3.68 2pleA2 GLN 20 HB2 -0.07 -0.19 -0.10 -0.04 2.15 1.75 2pleA2 GLN 20 HB3 -0.05 0.08 -0.11 -0.04 2.02 1.89 2pleA2 GLN 20 HG2 -0.03 0.01 -0.00 -0.04 2.40 2.34 2pleA2 GLN 20 HG3 -0.01 0.07 -0.00 -0.04 2.39 2.40 2pleA2 GLN 20 HE21 0.03 0.06 -0.04 -0.04 6.97 6.98 2pleA2 GLN 20 HE22 -0.04 0.02 -0.08 -0.04 7.69 7.56 2pleA2 ALA 21 H -0.06 0.55 -0.49 -0.55 8.40 7.85 2pleA2 ALA 21 HA -0.02 -0.01 0.30 -0.75 4.34 3.86 2pleA2 ALA 21 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 2pleA2 GLU 22 H -0.07 0.29 -0.34 -0.55 8.60 7.94 2pleA2 GLU 22 HA -0.16 -0.01 0.29 -0.75 4.29 3.66 2pleA2 GLU 22 HB2 -0.17 0.21 0.16 -0.04 2.09 2.25 2pleA2 GLU 22 HB3 -0.06 0.01 -0.06 -0.04 1.99 1.83 2pleA2 GLU 22 HG2 -0.59 -0.05 -0.00 -0.04 2.34 1.66 2pleA2 GLU 22 HG3 -0.22 -0.01 0.01 -0.04 2.34 2.09 2pleA2 HIS 23 H -0.21 0.32 -0.26 -0.55 8.41 7.71 2pleA2 HIS 23 HA -0.04 0.03 0.42 -0.75 4.63 4.29 2pleA2 HIS 23 HB2 -0.02 0.14 0.12 -0.04 3.26 3.46 2pleA2 HIS 23 HB3 -0.02 -0.01 0.01 -0.04 3.20 3.14 2pleA2 HIS 23 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2pleA2 HIS 23 HE1 -0.03 -0.00 -0.05 -0.04 7.75 7.62 2pleA2 MET 24 H 0.04 0.42 -0.20 -0.55 8.47 8.19 2pleA2 MET 24 HA 0.03 0.03 0.36 -0.75 4.52 4.18 2pleA2 MET 24 HB2 0.01 0.13 0.09 -0.04 2.15 2.34 2pleA2 MET 24 HB3 0.01 -0.03 0.00 -0.04 2.03 1.97 2pleA2 MET 24 HG2 0.02 -0.04 -0.06 -0.04 2.63 2.52 2pleA2 MET 24 HG3 -0.02 -0.05 -0.15 -0.04 2.56 2.30 2pleA2 MET 24 HE3 -0.04 -0.02 -0.06 -0.04 2.10 1.93 2pleA2 LEU 25 H 0.01 0.44 -0.38 -0.55 8.37 7.89 2pleA2 LEU 25 HA 0.01 0.11 0.51 -0.75 4.35 4.23 2pleA2 LEU 25 HB2 -0.04 0.08 0.02 -0.04 1.64 1.66 2pleA2 LEU 25 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.44 2pleA2 LEU 25 HG 0.03 -0.01 -0.20 -0.04 1.64 1.42 2pleA2 LEU 25 HD13 0.07 -0.02 -0.28 -0.04 0.93 0.65 2pleA2 LEU 25 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 2pleA2 MET 26 H 0.02 0.28 -0.28 -0.55 8.47 7.94 2pleA2 MET 26 HA -0.02 0.14 0.57 -0.75 4.52 4.46 2pleA2 MET 26 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 2pleA2 MET 26 HB3 -0.02 -0.01 -0.02 -0.04 2.03 1.95 2pleA2 MET 26 HG2 -0.02 0.11 0.13 -0.04 2.63 2.81 2pleA2 MET 26 HG3 -0.02 -0.10 0.04 -0.04 2.56 2.44 2pleA2 MET 26 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.97 2pleA2 ARG 27 H 0.01 0.28 -0.34 -0.55 8.46 7.85 2pleA2 ARG 27 HA -0.01 0.14 0.71 -0.75 4.34 4.42 2pleA2 ARG 27 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 2pleA2 ARG 27 HB3 -0.00 -0.08 0.14 -0.04 1.80 1.82 2pleA2 ARG 27 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.54 2pleA2 ARG 27 HG3 -0.01 0.04 -0.10 -0.04 1.67 1.55 2pleA2 ARG 27 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.07 2pleA2 ARG 27 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.11 2pleA2 VAL 28 H 0.00 0.18 -0.66 -0.55 8.24 7.21 2pleA2 VAL 28 HA 0.01 0.11 0.85 -0.75 4.13 4.34 2pleA2 VAL 28 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 2pleA2 VAL 28 HG13 0.01 -0.07 0.01 -0.04 0.97 0.88 2pleA2 VAL 28 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 2pleA2 PRO 29 HA -0.00 0.13 0.42 -0.51 4.44 4.48 2pleA2 PRO 29 HB2 0.00 -0.05 0.08 -0.04 2.28 2.27 2pleA2 PRO 29 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2pleA2 PRO 29 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.97 2pleA2 PRO 29 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 2pleA2 PRO 29 HD2 0.01 0.04 0.15 -0.04 3.68 3.84 2pleA2 PRO 29 HD3 0.00 0.25 0.23 -0.04 3.65 4.09 2pleA2 ARG 30 H -0.00 0.04 0.11 -0.55 8.46 8.05 2pleA2 ARG 30 HA -0.01 -0.01 0.31 -0.75 4.34 3.87 2pleA2 ARG 30 HB2 0.01 -0.01 -0.63 -0.04 1.90 1.24 2pleA2 ARG 30 HB3 -0.01 0.02 0.12 -0.04 1.80 1.88 2pleA2 ARG 30 HG2 0.03 0.08 -0.05 -0.04 1.67 1.69 2pleA2 ARG 30 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.67 2pleA2 ARG 30 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2pleA2 ARG 30 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.05 2pleA2 ASP 31 H -0.07 0.18 0.01 -0.55 8.40 7.97 2pleA2 ASP 31 HA -0.04 0.08 0.47 -0.75 4.63 4.39 2pleA2 ASP 31 HB2 -0.06 -0.01 -0.05 -0.04 2.71 2.55 2pleA2 ASP 31 HB3 -0.06 -0.18 0.09 -0.04 2.70 2.51 2pleA2 GLY 32 H -0.04 0.20 -0.04 -0.55 8.43 8.00 2pleA2 GLY 32 HA2 -0.10 -0.04 0.49 -0.51 4.01 3.85 2pleA2 GLY 32 HA3 -0.60 0.13 0.83 -0.51 4.01 3.86 2pleA2 ALA 33 H 0.14 0.42 0.33 -0.55 8.40 8.74 2pleA2 ALA 33 HA 0.16 0.45 0.87 -0.75 4.34 5.07 2pleA2 ALA 33 HB3 0.07 -0.02 -0.01 -0.04 1.41 1.41 2pleA2 PHE 34 H -0.05 0.51 0.27 -0.55 8.34 8.52 2pleA2 PHE 34 HA 0.26 0.10 1.04 -0.75 4.62 5.26 2pleA2 PHE 34 HB2 0.01 -0.02 -0.06 -0.04 3.15 3.05 2pleA2 PHE 34 HB3 0.02 0.06 -0.08 -0.04 3.06 3.02 2pleA2 PHE 34 HD2 0.03 -0.07 -0.42 -0.04 7.28 6.78 2pleA2 PHE 34 HE2 -0.16 0.00 -0.16 -0.04 7.38 7.02 2pleA2 PHE 34 HZ -0.17 -0.02 0.02 -0.04 7.32 7.11 2pleA2 LEU 35 H 0.32 0.31 0.01 -0.55 8.37 8.47 2pleA2 LEU 35 HA 0.10 0.16 0.80 -0.75 4.35 4.65 2pleA2 LEU 35 HB2 0.14 0.13 0.06 -0.04 1.64 1.93 2pleA2 LEU 35 HB3 0.15 -0.07 0.17 -0.04 1.64 1.85 2pleA2 LEU 35 HG -0.12 0.28 -0.16 -0.04 1.64 1.60 2pleA2 LEU 35 HD13 0.05 -0.04 -0.32 -0.04 0.93 0.58 2pleA2 LEU 35 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.84 2pleA2 VAL 36 H 0.24 0.33 0.36 -0.55 8.24 8.62 2pleA2 VAL 36 HA 0.24 0.08 1.18 -0.75 4.13 4.87 2pleA2 VAL 36 HB 0.36 0.21 0.25 -0.04 2.12 2.90 2pleA2 VAL 36 HG13 0.24 -0.03 0.07 -0.04 0.97 1.21 2pleA2 VAL 36 HG23 0.68 -0.01 -0.13 -0.04 0.95 1.45 2pleA2 ARG 37 H 0.19 0.35 0.44 -0.55 8.46 8.88 2pleA2 ARG 37 HA 0.18 -0.02 0.74 -0.75 4.34 4.49 2pleA2 ARG 37 HB2 0.04 0.02 0.06 -0.04 1.90 1.97 2pleA2 ARG 37 HB3 0.05 0.07 -0.21 -0.04 1.80 1.68 2pleA2 ARG 37 HG2 -0.14 -0.01 -0.13 -0.04 1.67 1.35 2pleA2 ARG 37 HG3 0.00 -0.07 -0.04 -0.04 1.67 1.52 2pleA2 ARG 37 HD2 -0.12 -0.05 -0.20 -0.04 3.22 2.81 2pleA2 ARG 37 HD3 -0.05 0.06 -0.22 -0.04 3.22 2.98 2pleA2 LYS 38 H 0.10 0.34 0.25 -0.55 8.42 8.55 2pleA2 LYS 38 HA -0.07 0.07 1.11 -0.75 4.32 4.67 2pleA2 LYS 38 HB2 0.07 -0.01 0.07 -0.04 1.87 1.96 2pleA2 LYS 38 HB3 0.05 0.01 0.30 -0.04 1.79 2.11 2pleA2 LYS 38 HG2 -0.08 0.00 0.01 -0.04 1.46 1.35 2pleA2 LYS 38 HG3 -0.18 -0.07 -0.02 -0.04 1.46 1.15 2pleA2 LYS 38 HD2 -0.21 -0.01 0.05 -0.04 1.69 1.48 2pleA2 LYS 38 HD3 -0.29 -0.02 0.04 -0.04 1.68 1.36 2pleA2 LYS 38 HE2 -0.80 -0.08 0.35 -0.04 2.99 2.42 2pleA2 LYS 38 HE3 -2.71 -0.01 0.15 -0.04 2.99 0.38 2pleA2 ARG 39 H -0.12 0.12 0.12 -0.55 8.46 8.01 2pleA2 ARG 39 HA -0.03 0.14 0.44 -0.75 4.34 4.13 2pleA2 ARG 39 HB2 -0.06 0.06 0.08 -0.04 1.90 1.93 2pleA2 ARG 39 HB3 -0.06 -0.04 0.12 -0.04 1.80 1.78 2pleA2 ARG 39 HG2 -0.02 0.06 0.02 -0.04 1.67 1.69 2pleA2 ARG 39 HG3 -0.03 -0.06 0.11 -0.04 1.67 1.65 2pleA2 ARG 39 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.05 2pleA2 ARG 39 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 2pleA2 ASN 40 H -0.04 0.13 0.05 -0.55 8.53 8.13 2pleA2 ASN 40 HA -0.03 0.18 0.58 -0.75 4.76 4.74 2pleA2 ASN 40 HB2 -0.03 -0.05 0.13 -0.04 2.88 2.89 2pleA2 ASN 40 HB3 -0.02 0.07 0.19 -0.04 2.79 2.98 2pleA2 ASN 40 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 2pleA2 ASN 40 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.69 2pleA2 GLU 41 H -0.08 0.29 -0.85 -0.55 8.60 7.41 2pleA2 GLU 41 HA -0.13 -0.04 0.22 -0.75 4.29 3.58 2pleA2 GLU 41 HB2 -0.04 0.04 -0.34 -0.04 2.09 1.71 2pleA2 GLU 41 HB3 -0.05 0.02 0.18 -0.04 1.99 2.11 2pleA2 GLU 41 HG2 -0.04 -0.00 -0.00 -0.04 2.34 2.25 2pleA2 GLU 41 HG3 -0.09 -0.02 0.02 -0.04 2.34 2.21 2pleA2 PRO 42 HA -0.04 0.19 0.48 -0.51 4.44 4.57 2pleA2 PRO 42 HB2 -0.03 0.09 0.01 -0.04 2.28 2.30 2pleA2 PRO 42 HB3 -0.03 0.06 -0.01 -0.04 2.02 1.99 2pleA2 PRO 42 HG2 -0.08 -0.01 0.01 -0.04 2.03 1.91 2pleA2 PRO 42 HG3 -0.06 -0.02 -0.02 -0.04 2.03 1.89 2pleA2 PRO 42 HD2 -0.17 0.14 0.06 -0.04 3.68 3.67 2pleA2 PRO 42 HD3 -0.10 -0.10 -0.29 -0.04 3.65 3.12 2pleA2 ASN 43 H -0.07 0.07 -0.01 -0.55 8.53 7.98 2pleA2 ASN 43 HA -0.03 0.07 0.33 -0.75 4.76 4.38 2pleA2 ASN 43 HB2 -0.01 0.19 -0.32 -0.04 2.88 2.70 2pleA2 ASN 43 HB3 -0.00 -0.03 0.15 -0.04 2.79 2.86 2pleA2 ASN 43 HD21 -0.01 0.15 0.15 -0.04 7.03 7.28 2pleA2 ASN 43 HD22 0.00 -0.05 0.04 -0.04 7.74 7.70 2pleA2 SER 44 H -0.15 0.23 0.20 -0.55 8.46 8.20 2pleA2 SER 44 HA 0.18 -0.02 0.36 -0.75 4.49 4.26 2pleA2 SER 44 HB2 0.08 0.25 0.41 -0.04 3.95 4.66 2pleA2 SER 44 HB3 0.07 -0.04 0.60 -0.04 3.93 4.53 2pleA2 TYR 45 H 0.23 0.51 0.32 -0.55 8.29 8.79 2pleA2 TYR 45 HA 0.03 0.10 0.89 -0.75 4.56 4.82 2pleA2 TYR 45 HB2 0.09 -0.05 0.01 -0.04 3.06 3.08 2pleA2 TYR 45 HB3 0.07 -0.01 0.23 -0.04 2.98 3.23 2pleA2 TYR 45 HD2 0.02 -0.07 -0.24 -0.04 7.15 6.82 2pleA2 TYR 45 HE2 -0.08 -0.01 -0.06 -0.04 6.85 6.66 2pleA2 ALA 46 H 0.21 0.41 0.34 -0.55 8.40 8.83 2pleA2 ALA 46 HA 0.09 0.07 0.90 -0.75 4.34 4.66 2pleA2 ALA 46 HB3 -0.03 -0.04 -0.01 -0.04 1.41 1.28 2pleA2 ILE 47 H 0.12 0.17 0.10 -0.55 8.25 8.08 2pleA2 ILE 47 HA 0.20 0.09 1.01 -0.75 4.18 4.73 2pleA2 ILE 47 HB 0.21 -0.06 0.19 -0.04 1.89 2.18 2pleA2 ILE 47 HG12 0.20 0.07 -0.02 -0.04 1.49 1.70 2pleA2 ILE 47 HG13 0.19 -0.14 -0.09 -0.04 1.21 1.12 2pleA2 ILE 47 HG23 0.30 0.01 -0.13 -0.04 0.93 1.06 2pleA2 ILE 47 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 2pleA2 SER 48 H 0.12 0.21 -0.02 -0.55 8.46 8.21 2pleA2 SER 48 HA 0.09 0.01 0.70 -0.75 4.49 4.54 2pleA2 SER 48 HB2 0.25 0.01 -0.13 -0.04 3.95 4.03 2pleA2 SER 48 HB3 -0.63 -0.03 -0.10 -0.04 3.93 3.13 2pleA2 PHE 49 H -0.27 0.54 0.14 -0.55 8.34 8.19 2pleA2 PHE 49 HA 0.12 0.16 1.03 -0.75 4.62 5.17 2pleA2 PHE 49 HB2 0.16 0.23 0.17 -0.04 3.15 3.66 2pleA2 PHE 49 HB3 0.18 -0.18 -0.03 -0.04 3.06 2.99 2pleA2 PHE 49 HD2 0.06 -0.01 -0.25 -0.04 7.28 7.04 2pleA2 PHE 49 HE2 0.00 -0.09 -0.08 -0.04 7.38 7.18 2pleA2 PHE 49 HZ -0.15 -0.08 -0.03 -0.04 7.32 7.02 2pleA2 ARG 50 H 0.16 0.33 0.26 -0.55 8.46 8.67 2pleA2 ARG 50 HA -0.06 0.04 0.99 -0.75 4.34 4.56 2pleA2 ARG 50 HB2 -0.01 -0.08 -0.02 -0.04 1.90 1.75 2pleA2 ARG 50 HB3 0.05 -0.02 0.11 -0.04 1.80 1.90 2pleA2 ARG 50 HG2 0.01 0.04 -0.04 -0.04 1.67 1.64 2pleA2 ARG 50 HG3 -0.01 0.20 -0.24 -0.04 1.67 1.58 2pleA2 ARG 50 HD2 0.02 -0.30 -0.42 -0.04 3.22 2.48 2pleA2 ARG 50 HD3 0.00 0.13 -0.19 -0.04 3.22 3.13 2pleA2 ALA 51 H 0.03 0.62 0.31 -0.55 8.40 8.81 2pleA2 ALA 51 HA 0.04 0.01 0.59 -0.75 4.34 4.23 2pleA2 ALA 51 HB3 0.18 0.04 -0.07 -0.04 1.41 1.52 2pleA2 GLU 52 H 0.00 0.20 0.10 -0.55 8.60 8.36 2pleA2 GLU 52 HA 0.00 0.05 0.35 -0.75 4.29 3.94 2pleA2 GLU 52 HB2 0.04 -0.08 -0.29 -0.04 2.09 1.72 2pleA2 GLU 52 HB3 0.03 0.15 0.25 -0.04 1.99 2.37 2pleA2 GLU 52 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 2pleA2 GLU 52 HG3 0.01 0.01 0.20 -0.04 2.34 2.52 2pleA2 GLY 53 H 0.00 -0.07 -0.62 -0.55 8.43 7.20 2pleA2 GLY 53 HA2 -0.01 0.15 0.26 -0.51 4.01 3.90 2pleA2 GLY 53 HA3 -0.01 0.13 0.67 -0.51 4.01 4.30 2pleA2 LYS 54 H -0.00 0.27 -0.25 -0.55 8.42 7.88 2pleA2 LYS 54 HA -0.03 0.21 0.90 -0.75 4.32 4.65 2pleA2 LYS 54 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.78 2pleA2 LYS 54 HB3 -0.03 0.05 -0.08 -0.04 1.79 1.70 2pleA2 LYS 54 HG2 -0.03 -0.07 0.09 -0.04 1.46 1.41 2pleA2 LYS 54 HG3 -0.02 0.10 -0.06 -0.04 1.46 1.45 2pleA2 LYS 54 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 2pleA2 LYS 54 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2pleA2 LYS 54 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2pleA2 LYS 54 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2pleA2 ILE 55 H -0.07 0.13 0.11 -0.55 8.25 7.87 2pleA2 ILE 55 HA -0.12 0.06 0.51 -0.75 4.18 3.87 2pleA2 ILE 55 HB -0.19 -0.03 0.09 -0.04 1.89 1.72 2pleA2 ILE 55 HG12 -0.07 -0.02 0.07 -0.04 1.49 1.43 2pleA2 ILE 55 HG13 -0.08 0.03 0.01 -0.04 1.21 1.12 2pleA2 ILE 55 HG23 -0.35 -0.01 -0.07 -0.04 0.93 0.45 2pleA2 ILE 55 HD13 -0.05 0.07 -0.40 -0.04 0.88 0.46 2pleA2 LYS 56 H -0.27 0.25 0.08 -0.55 8.42 7.92 2pleA2 LYS 56 HA -0.31 0.14 0.94 -0.75 4.32 4.34 2pleA2 LYS 56 HB2 -0.23 -0.09 0.04 -0.04 1.87 1.55 2pleA2 LYS 56 HB3 -1.57 0.09 0.33 -0.04 1.79 0.60 2pleA2 LYS 56 HG2 -0.04 -0.09 0.01 -0.04 1.46 1.29 2pleA2 LYS 56 HG3 -0.33 0.05 0.08 -0.04 1.46 1.22 2pleA2 LYS 56 HD2 -0.03 0.07 -0.10 -0.04 1.69 1.58 2pleA2 LYS 56 HD3 0.15 -0.05 -0.06 -0.04 1.68 1.67 2pleA2 LYS 56 HE2 0.21 -0.01 -0.03 -0.04 2.99 3.13 2pleA2 LYS 56 HE3 0.33 -0.06 -0.02 -0.04 2.99 3.20 2pleA2 HIS 57 H -0.21 0.10 -0.08 -0.55 8.41 7.67 2pleA2 HIS 57 HA -0.22 -0.02 0.55 -0.75 4.63 4.19 2pleA2 HIS 57 HB2 -0.12 -0.01 0.03 -0.04 3.26 3.13 2pleA2 HIS 57 HB3 -0.07 0.03 -0.09 -0.04 3.20 3.03 2pleA2 HIS 57 HD2 -0.04 0.00 -0.08 -0.04 6.97 6.80 2pleA2 HIS 57 HE1 -0.02 0.03 -0.20 -0.04 7.75 7.51 2pleA2 CYS 58 H -0.01 0.15 0.05 -0.55 8.50 8.14 2pleA2 CYS 58 HA 0.00 0.17 0.85 -0.75 4.58 4.84 2pleA2 CYS 58 HB2 0.35 0.10 -0.02 -0.04 2.97 3.37 2pleA2 CYS 58 HB3 0.20 -0.01 0.27 -0.04 2.97 3.40 2pleA2 ARG 59 H 0.04 0.24 0.14 -0.55 8.46 8.33 2pleA2 ARG 59 HA 0.06 0.22 1.18 -0.75 4.34 5.05 2pleA2 ARG 59 HB2 0.03 -0.02 -0.04 -0.04 1.90 1.83 2pleA2 ARG 59 HB3 0.04 -0.01 0.14 -0.04 1.80 1.93 2pleA2 ARG 59 HG2 0.04 -0.05 -0.04 -0.04 1.67 1.57 2pleA2 ARG 59 HG3 0.06 -0.01 -0.23 -0.04 1.67 1.44 2pleA2 ARG 59 HD2 0.08 0.23 0.04 -0.04 3.22 3.53 2pleA2 ARG 59 HD3 0.04 -0.07 0.10 -0.04 3.22 3.25 2pleA2 VAL 60 H 0.13 0.32 0.20 -0.55 8.24 8.34 2pleA2 VAL 60 HA 0.14 0.32 0.92 -0.75 4.13 4.75 2pleA2 VAL 60 HB 0.21 -0.14 0.06 -0.04 2.12 2.21 2pleA2 VAL 60 HG13 0.32 0.00 -0.02 -0.04 0.97 1.23 2pleA2 VAL 60 HG23 0.12 0.05 -0.00 -0.04 0.95 1.08 2pleA2 GLN 61 H 0.15 0.51 0.32 -0.55 8.47 8.91 2pleA2 GLN 61 HA 0.10 0.06 1.01 -0.75 4.36 4.78 2pleA2 GLN 61 HB2 0.07 -0.00 -0.04 -0.04 2.15 2.14 2pleA2 GLN 61 HB3 0.06 0.08 0.01 -0.04 2.02 2.12 2pleA2 GLN 61 HG2 0.06 0.06 0.14 -0.04 2.40 2.62 2pleA2 GLN 61 HG3 0.04 -0.04 -0.03 -0.04 2.39 2.31 2pleA2 GLN 61 HE21 0.02 -0.18 -0.02 -0.04 6.97 6.75 2pleA2 GLN 61 HE22 0.02 -0.05 0.10 -0.04 7.69 7.71 2pleA2 GLN 62 H 0.06 0.24 0.22 -0.55 8.47 8.44 2pleA2 GLN 62 HA -0.01 -0.20 0.90 -0.75 4.36 4.30 2pleA2 GLN 62 HB2 -0.06 0.37 0.30 -0.04 2.15 2.72 2pleA2 GLN 62 HB3 -0.00 -0.10 0.04 -0.04 2.02 1.92 2pleA2 GLN 62 HG2 0.02 0.03 -0.04 -0.04 2.40 2.37 2pleA2 GLN 62 HG3 -0.00 0.02 -0.07 -0.04 2.39 2.30 2pleA2 GLN 62 HE21 0.01 0.07 -0.02 -0.04 6.97 6.99 2pleA2 GLN 62 HE22 0.05 -0.04 -0.07 -0.04 7.69 7.59 2pleA2 GLU 63 H -0.03 0.49 -0.04 -0.55 8.60 8.47 2pleA2 GLU 63 HA 0.00 0.13 0.62 -0.75 4.29 4.28 2pleA2 GLU 63 HB2 0.01 0.08 -0.32 -0.04 2.09 1.82 2pleA2 GLU 63 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.93 2pleA2 GLU 63 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 2pleA2 GLU 63 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 2pleA2 GLY 64 H -0.01 0.18 0.06 -0.55 8.43 8.12 2pleA2 GLY 64 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 2pleA2 GLY 64 HA3 -0.01 0.13 0.91 -0.51 4.01 4.53 2pleA2 GLN 65 H -0.02 0.16 0.18 -0.55 8.47 8.25 2pleA2 GLN 65 HA -0.03 0.11 0.53 -0.75 4.36 4.22 2pleA2 GLN 65 HB2 -0.03 0.02 0.11 -0.04 2.15 2.21 2pleA2 GLN 65 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.07 2pleA2 GLN 65 HG2 -0.02 -0.04 0.14 -0.04 2.40 2.44 2pleA2 GLN 65 HG3 -0.03 0.04 -0.15 -0.04 2.39 2.21 2pleA2 GLN 65 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 2pleA2 GLN 65 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 2pleA2 THR 66 H -0.04 0.03 -0.39 -0.55 8.28 7.33 2pleA2 THR 66 HA -0.11 0.23 0.81 -0.75 4.39 4.57 2pleA2 THR 66 HB -0.06 0.03 -0.07 -0.04 4.32 4.18 2pleA2 THR 66 HG23 -0.07 0.02 0.04 -0.04 1.22 1.17 2pleA2 VAL 67 H -0.24 0.39 0.21 -0.55 8.24 8.05 2pleA2 VAL 67 HA -0.13 -0.01 0.89 -0.75 4.13 4.13 2pleA2 VAL 67 HB -0.37 0.09 -0.28 -0.04 2.12 1.52 2pleA2 VAL 67 HG13 -1.88 0.03 -0.33 -0.04 0.97 -1.26 2pleA2 VAL 67 HG23 -0.11 -0.01 -0.21 -0.04 0.95 0.58 2pleA2 MET 68 H 0.01 0.39 0.10 -0.55 8.47 8.43 2pleA2 MET 68 HA 0.16 0.06 0.97 -0.75 4.52 4.96 2pleA2 MET 68 HB2 0.06 -0.07 -0.14 -0.04 2.15 1.96 2pleA2 MET 68 HB3 0.10 0.25 0.20 -0.04 2.03 2.54 2pleA2 MET 68 HG2 0.14 -0.04 -0.37 -0.04 2.63 2.31 2pleA2 MET 68 HG3 0.10 -0.06 -0.26 -0.04 2.56 2.29 2pleA2 MET 68 HE3 0.09 0.00 -0.10 -0.04 2.10 2.05 2pleA2 LEU 69 H 0.49 0.35 0.21 -0.55 8.37 8.88 2pleA2 LEU 69 HA 0.35 0.05 0.58 -0.75 4.35 4.57 2pleA2 LEU 69 HB2 -0.61 -0.08 0.02 -0.04 1.64 0.93 2pleA2 LEU 69 HB3 0.16 0.01 0.17 -0.04 1.64 1.94 2pleA2 LEU 69 HG 0.14 0.01 -0.07 -0.04 1.64 1.68 2pleA2 LEU 69 HD13 0.22 -0.03 -0.26 -0.04 0.93 0.82 2pleA2 LEU 69 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2pleA2 GLY 70 H 0.19 0.05 0.06 -0.55 8.43 8.18 2pleA2 GLY 70 HA2 0.12 0.17 0.50 -0.51 4.01 4.29 2pleA2 GLY 70 HA3 0.13 0.06 0.31 -0.51 4.01 4.00 2pleA2 ASN 71 H 0.16 0.09 0.17 -0.55 8.53 8.41 2pleA2 ASN 71 HA 0.09 0.21 0.73 -0.75 4.76 5.03 2pleA2 ASN 71 HB2 0.11 0.06 0.08 -0.04 2.88 3.08 2pleA2 ASN 71 HB3 0.12 -0.04 0.09 -0.04 2.79 2.93 2pleA2 ASN 71 HD21 0.06 0.03 0.07 -0.04 7.03 7.15 2pleA2 ASN 71 HD22 0.05 -0.01 0.05 -0.04 7.74 7.78 2pleA2 SER 72 H 0.14 -0.07 0.11 -0.55 8.46 8.09 2pleA2 SER 72 HA 0.08 0.24 0.72 -0.75 4.49 4.78 2pleA2 SER 72 HB2 0.06 -0.05 -0.05 -0.04 3.95 3.87 2pleA2 SER 72 HB3 0.05 0.02 0.13 -0.04 3.93 4.09 2pleA2 GLU 73 H 0.07 0.18 0.18 -0.55 8.60 8.48 2pleA2 GLU 73 HA 0.17 -0.01 1.07 -0.75 4.29 4.77 2pleA2 GLU 73 HB2 0.02 -0.07 0.17 -0.04 2.09 2.18 2pleA2 GLU 73 HB3 -0.03 0.07 0.17 -0.04 1.99 2.16 2pleA2 GLU 73 HG2 0.01 -0.03 -0.11 -0.04 2.34 2.16 2pleA2 GLU 73 HG3 0.05 -0.02 -0.10 -0.04 2.34 2.23 2pleA2 PHE 74 H -0.02 0.17 0.08 -0.55 8.34 8.01 2pleA2 PHE 74 HA -0.02 0.29 0.87 -0.75 4.62 5.01 2pleA2 PHE 74 HB2 -0.00 -0.23 0.10 -0.04 3.15 2.98 2pleA2 PHE 74 HB3 0.00 0.10 -0.12 -0.04 3.06 3.01 2pleA2 PHE 74 HD2 0.05 -0.21 -0.19 -0.04 7.28 6.90 2pleA2 PHE 74 HE2 0.05 0.02 -0.41 -0.04 7.38 7.01 2pleA2 PHE 74 HZ 0.05 0.06 -0.21 -0.04 7.32 7.18 2pleA2 ASP 75 H 0.23 0.04 0.11 -0.55 8.40 8.23 2pleA2 ASP 75 HA -0.18 0.16 0.57 -0.75 4.63 4.44 2pleA2 ASP 75 HB2 -0.02 0.00 -0.28 -0.04 2.71 2.37 2pleA2 ASP 75 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 2pleA2 SER 76 H 0.42 -0.01 -0.02 -0.55 8.46 8.31 2pleA2 SER 76 HA 0.11 0.22 0.66 -0.75 4.49 4.73 2pleA2 SER 76 HB2 0.10 -0.19 0.16 -0.04 3.95 3.98 2pleA2 SER 76 HB3 0.07 0.26 0.02 -0.04 3.93 4.24 2pleA2 LEU 77 H 0.21 0.31 0.02 -0.55 8.37 8.37 2pleA2 LEU 77 HA 0.20 0.04 0.31 -0.75 4.35 4.15 2pleA2 LEU 77 HB2 0.10 0.02 0.08 -0.04 1.64 1.80 2pleA2 LEU 77 HB3 0.16 0.11 -0.09 -0.04 1.64 1.78 2pleA2 LEU 77 HG 0.31 -0.05 -0.01 -0.04 1.64 1.85 2pleA2 LEU 77 HD13 -0.17 0.02 -0.07 -0.04 0.93 0.68 2pleA2 LEU 77 HD23 0.22 0.02 -0.02 -0.04 0.89 1.06 2pleA2 VAL 78 H 0.15 -0.03 -0.71 -0.55 8.24 7.11 2pleA2 VAL 78 HA 0.25 0.20 0.57 -0.75 4.13 4.39 2pleA2 VAL 78 HB 0.12 -0.05 0.01 -0.04 2.12 2.16 2pleA2 VAL 78 HG13 0.18 0.06 -0.02 -0.04 0.97 1.14 2pleA2 VAL 78 HG23 0.13 -0.02 -0.05 -0.04 0.95 0.98 2pleA2 ASP 79 H 0.11 0.13 -0.01 -0.55 8.40 8.09 2pleA2 ASP 79 HA 0.07 0.14 0.51 -0.75 4.63 4.59 2pleA2 ASP 79 HB2 0.06 -0.05 0.14 -0.04 2.71 2.82 2pleA2 ASP 79 HB3 0.01 0.02 -0.03 -0.04 2.70 2.66 2pleA2 LEU 80 H 0.08 0.32 -0.36 -0.55 8.37 7.86 2pleA2 LEU 80 HA 0.14 0.13 0.51 -0.75 4.35 4.37 2pleA2 LEU 80 HB2 -0.19 0.00 0.02 -0.04 1.64 1.42 2pleA2 LEU 80 HB3 -0.11 0.07 -0.11 -0.04 1.64 1.45 2pleA2 LEU 80 HG -1.06 -0.09 -0.10 -0.04 1.64 0.36 2pleA2 LEU 80 HD13 -0.08 0.03 -0.05 -0.04 0.93 0.79 2pleA2 LEU 80 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 2pleA2 ILE 81 H 0.05 0.25 -0.26 -0.55 8.25 7.74 2pleA2 ILE 81 HA -0.04 0.09 0.44 -0.75 4.18 3.92 2pleA2 ILE 81 HB -0.16 0.13 0.16 -0.04 1.89 1.99 2pleA2 ILE 81 HG12 -0.59 0.02 -0.02 -0.04 1.49 0.86 2pleA2 ILE 81 HG13 -0.26 -0.01 -0.02 -0.04 1.21 0.88 2pleA2 ILE 81 HG23 -0.59 0.01 -0.12 -0.04 0.93 0.19 2pleA2 ILE 81 HD13 0.06 -0.05 -0.00 -0.04 0.88 0.84 2pleA2 SER 82 H 0.05 0.20 -0.44 -0.55 8.46 7.72 2pleA2 SER 82 HA 0.01 0.09 0.38 -0.75 4.49 4.22 2pleA2 SER 82 HB2 0.10 0.24 0.16 -0.04 3.95 4.40 2pleA2 SER 82 HB3 0.06 -0.01 0.11 -0.04 3.93 4.05 2pleA2 TYR 83 H 0.18 0.39 -0.17 -0.55 8.29 8.15 2pleA2 TYR 83 HA -0.16 0.09 0.45 -0.75 4.56 4.19 2pleA2 TYR 83 HB2 -0.27 -0.01 0.10 -0.04 3.06 2.83 2pleA2 TYR 83 HB3 -0.19 0.05 0.13 -0.04 2.98 2.92 2pleA2 TYR 83 HD2 -0.43 0.01 0.06 -0.04 7.15 6.75 2pleA2 TYR 83 HE2 -0.56 -0.07 0.00 -0.04 6.85 6.17 2pleA2 TYR 84 H -0.35 0.15 -0.80 -0.55 8.29 6.73 2pleA2 TYR 84 HA -0.74 0.03 0.48 -0.75 4.56 3.58 2pleA2 TYR 84 HB2 -0.41 0.06 0.23 -0.04 3.06 2.90 2pleA2 TYR 84 HB3 -0.40 -0.07 -0.02 -0.04 2.98 2.45 2pleA2 TYR 84 HD2 -0.28 0.04 -0.25 -0.04 7.15 6.62 2pleA2 TYR 84 HE2 -0.05 0.02 -0.11 -0.04 6.85 6.68 2pleA2 GLU 85 H -0.18 0.35 -0.54 -0.55 8.60 7.68 2pleA2 GLU 85 HA -0.23 0.01 0.31 -0.75 4.29 3.63 2pleA2 GLU 85 HB2 -0.12 0.31 0.20 -0.04 2.09 2.44 2pleA2 GLU 85 HB3 -0.11 -0.07 0.01 -0.04 1.99 1.78 2pleA2 GLU 85 HG2 -0.17 0.02 0.07 -0.04 2.34 2.23 2pleA2 GLU 85 HG3 -0.20 0.06 0.04 -0.04 2.34 2.19 2pleA2 LYS 86 H -0.14 0.09 -0.80 -0.55 8.42 7.02 2pleA2 LYS 86 HA -0.03 0.15 0.83 -0.75 4.32 4.51 2pleA2 LYS 86 HB2 -0.05 0.03 0.04 -0.04 1.87 1.84 2pleA2 LYS 86 HB3 0.07 -0.04 -0.06 -0.04 1.79 1.72 2pleA2 LYS 86 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.32 2pleA2 LYS 86 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 2pleA2 LYS 86 HD2 -0.05 0.06 -0.19 -0.04 1.69 1.47 2pleA2 LYS 86 HD3 -0.07 -0.09 -0.49 -0.04 1.68 0.99 2pleA2 LYS 86 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 2pleA2 LYS 86 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 2pleA2 HIS 87 H -0.05 0.11 0.06 -0.55 8.41 7.99 2pleA2 HIS 87 HA -0.05 0.11 0.68 -0.75 4.63 4.62 2pleA2 HIS 87 HB2 -0.39 0.01 0.09 -0.04 3.26 2.93 2pleA2 HIS 87 HB3 -0.01 0.08 -0.02 -0.04 3.20 3.21 2pleA2 HIS 87 HD2 -0.04 -0.01 -0.28 -0.04 6.97 6.58 2pleA2 HIS 87 HE1 0.04 -0.05 -0.01 -0.04 7.75 7.68 2pleA2 PRO 88 HA -0.10 -0.01 0.41 -0.51 4.44 4.23 2pleA2 PRO 88 HB2 -0.07 0.16 -0.11 -0.04 2.28 2.22 2pleA2 PRO 88 HB3 -0.07 0.04 -0.01 -0.04 2.02 1.94 2pleA2 PRO 88 HG2 -0.07 0.01 0.06 -0.04 2.03 1.99 2pleA2 PRO 88 HG3 -0.10 0.02 0.06 -0.04 2.03 1.97 2pleA2 PRO 88 HD2 -0.15 0.04 0.20 -0.04 3.68 3.73 2pleA2 PRO 88 HD3 -0.17 0.18 0.23 -0.04 3.65 3.85 2pleA2 LEU 89 H -0.24 0.06 0.21 -0.55 8.37 7.85 2pleA2 LEU 89 HA -0.46 0.09 0.60 -0.75 4.35 3.82 2pleA2 LEU 89 HB2 -0.49 -0.08 0.21 -0.04 1.64 1.24 2pleA2 LEU 89 HB3 -0.37 -0.01 0.09 -0.04 1.64 1.32 2pleA2 LEU 89 HG -1.02 0.01 -0.00 -0.04 1.64 0.59 2pleA2 LEU 89 HD13 -0.92 -0.01 -0.04 -0.04 0.93 -0.08 2pleA2 LEU 89 HD23 -0.30 -0.01 -0.05 -0.04 0.89 0.49 2pleA2 TYR 90 H -0.15 0.08 0.11 -0.55 8.29 7.78 2pleA2 TYR 90 HA -0.01 0.14 0.56 -0.75 4.56 4.50 2pleA2 TYR 90 HB2 0.11 0.01 0.05 -0.04 3.06 3.19 2pleA2 TYR 90 HB3 0.05 -0.01 -0.07 -0.04 2.98 2.91 2pleA2 TYR 90 HD2 0.13 0.03 -0.02 -0.04 7.15 7.25 2pleA2 TYR 90 HE2 0.07 0.02 0.02 -0.04 6.85 6.91 2pleA2 ARG 91 H -1.35 0.12 0.04 -0.55 8.46 6.72 2pleA2 ARG 91 HA -0.17 0.17 0.53 -0.75 4.34 4.11 2pleA2 ARG 91 HB2 -0.59 -0.04 0.17 -0.04 1.90 1.40 2pleA2 ARG 91 HB3 -0.28 0.00 0.25 -0.04 1.80 1.72 2pleA2 ARG 91 HG2 -0.15 0.03 -0.02 -0.04 1.67 1.49 2pleA2 ARG 91 HG3 -0.15 -0.02 0.03 -0.04 1.67 1.49 2pleA2 ARG 91 HD2 -0.10 0.07 -0.02 -0.04 3.22 3.13 2pleA2 ARG 91 HD3 -0.08 -0.02 -0.01 -0.04 3.22 3.06 2pleA2 LYS 92 H -0.07 0.53 -0.25 -0.55 8.42 8.08 2pleA2 LYS 92 HA -0.02 0.02 0.31 -0.75 4.32 3.88 2pleA2 LYS 92 HB2 0.07 -0.07 0.06 -0.04 1.87 1.89 2pleA2 LYS 92 HB3 0.02 0.16 0.28 -0.04 1.79 2.22 2pleA2 LYS 92 HG2 0.09 0.14 -0.60 -0.04 1.46 1.05 2pleA2 LYS 92 HG3 0.15 0.01 -0.56 -0.04 1.46 1.02 2pleA2 LYS 92 HD2 0.58 0.04 -0.12 -0.04 1.69 2.14 2pleA2 LYS 92 HD3 0.28 -0.13 -0.07 -0.04 1.68 1.73 2pleA2 LYS 92 HE2 0.18 0.04 -0.12 -0.04 2.99 3.05 2pleA2 LYS 92 HE3 0.12 0.00 -0.06 -0.04 2.99 3.00 2pleA2 MET 93 H 0.08 0.08 -0.02 -0.55 8.47 8.06 2pleA2 MET 93 HA -0.01 0.22 0.73 -0.75 4.52 4.71 2pleA2 MET 93 HB2 0.09 0.01 0.03 -0.04 2.15 2.24 2pleA2 MET 93 HB3 0.02 -0.05 0.20 -0.04 2.03 2.16 2pleA2 MET 93 HG2 0.04 -0.06 -0.11 -0.04 2.63 2.46 2pleA2 MET 93 HG3 0.01 -0.05 0.02 -0.04 2.56 2.50 2pleA2 MET 93 HE3 -0.00 0.02 -0.13 -0.04 2.10 1.95 2pleA2 LYS 94 H -0.03 0.18 0.16 -0.55 8.42 8.17 2pleA2 LYS 94 HA -0.37 0.05 0.62 -0.75 4.32 3.87 2pleA2 LYS 94 HB2 -0.25 0.08 0.24 -0.04 1.87 1.91 2pleA2 LYS 94 HB3 -0.14 0.06 -0.18 -0.04 1.79 1.49 2pleA2 LYS 94 HG2 -0.04 -0.07 -0.10 -0.04 1.46 1.21 2pleA2 LYS 94 HG3 -0.14 -0.12 -0.26 -0.04 1.46 0.90 2pleA2 LYS 94 HD2 -0.07 0.06 -0.26 -0.04 1.69 1.38 2pleA2 LYS 94 HD3 -0.11 0.45 -0.36 -0.04 1.68 1.62 2pleA2 LYS 94 HE2 -0.05 0.09 -0.58 -0.04 2.99 2.41 2pleA2 LYS 94 HE3 -0.06 -0.12 -0.24 -0.04 2.99 2.52 2pleA2 LEU 95 H -0.40 0.31 0.05 -0.55 8.37 7.78 2pleA2 LEU 95 HA -0.40 0.12 0.58 -0.75 4.35 3.89 2pleA2 LEU 95 HB2 -3.52 0.03 0.09 -0.04 1.64 -1.80 2pleA2 LEU 95 HB3 -0.93 -0.05 0.02 -0.04 1.64 0.64 2pleA2 LEU 95 HG -0.55 0.10 -0.21 -0.04 1.64 0.94 2pleA2 LEU 95 HD13 -0.74 0.02 -0.03 -0.04 0.93 0.14 2pleA2 LEU 95 HD23 -0.44 0.07 -0.12 -0.04 0.89 0.36 2pleA2 ARG 96 H 0.01 0.13 -0.81 -0.55 8.46 7.24 2pleA2 ARG 96 HA -0.08 0.21 0.56 -0.75 4.34 4.27 2pleA2 ARG 96 HB2 -0.00 0.02 -0.03 -0.04 1.90 1.85 2pleA2 ARG 96 HB3 0.24 -0.04 -0.03 -0.04 1.80 1.92 2pleA2 ARG 96 HG2 -0.13 -0.04 0.00 -0.04 1.67 1.47 2pleA2 ARG 96 HG3 -0.14 0.02 0.19 -0.04 1.67 1.70 2pleA2 ARG 96 HD2 -0.06 0.19 0.04 -0.04 3.22 3.35 2pleA2 ARG 96 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2pleA2 TYR 97 H 0.49 0.04 -0.33 -0.55 8.29 7.95 2pleA2 TYR 97 HA 0.11 0.24 0.93 -0.75 4.56 5.09 2pleA2 TYR 97 HB2 0.13 -0.22 -0.21 -0.04 3.06 2.72 2pleA2 TYR 97 HB3 0.07 0.33 0.17 -0.04 2.98 3.51 2pleA2 TYR 97 HD2 0.05 -0.04 -0.09 -0.04 7.15 7.03 2pleA2 TYR 97 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 2pleA2 PRO 98 HA -0.84 0.16 0.56 -0.51 4.44 3.80 2pleA2 PRO 98 HB2 -0.02 -0.07 0.22 -0.04 2.28 2.37 2pleA2 PRO 98 HB3 0.21 0.05 0.11 -0.04 2.02 2.34 2pleA2 PRO 98 HG2 0.06 -0.04 -0.01 -0.04 2.03 2.00 2pleA2 PRO 98 HG3 0.20 0.08 0.01 -0.04 2.03 2.28 2pleA2 PRO 98 HD2 0.01 0.09 0.09 -0.04 3.68 3.84 2pleA2 PRO 98 HD3 0.19 0.29 -0.59 -0.04 3.65 3.50 2pleA2 ILE 99 H 0.05 0.30 -0.73 -0.55 8.25 7.32 2pleA2 ILE 99 HA -0.01 0.05 0.43 -0.75 4.18 3.90 2pleA2 ILE 99 HB 0.03 -0.16 0.07 -0.04 1.89 1.78 2pleA2 ILE 99 HG12 0.01 -0.00 -0.13 -0.04 1.49 1.32 2pleA2 ILE 99 HG13 0.01 -0.12 -0.55 -0.04 1.21 0.51 2pleA2 ILE 99 HG23 0.00 -0.01 0.09 -0.04 0.93 0.98 2pleA2 ILE 99 HD13 0.06 0.03 -0.24 -0.04 0.88 0.68 2pleA2 ASN 100 H 0.03 0.03 0.01 -0.55 8.53 8.06 2pleA2 ASN 100 HA 0.07 0.32 0.88 -0.75 4.76 5.27 2pleA2 ASN 100 HB2 0.03 -0.08 0.12 -0.04 2.88 2.90 2pleA2 ASN 100 HB3 0.03 0.04 0.09 -0.04 2.79 2.92 2pleA2 ASN 100 HD21 0.04 0.09 -0.01 -0.04 7.03 7.10 2pleA2 ASN 100 HD22 0.03 0.00 -0.10 -0.04 7.74 7.63 2pleA2 GLU 101 H 0.04 0.09 -0.02 -0.55 8.60 8.16 2pleA2 GLU 101 HA 0.05 0.11 0.47 -0.75 4.29 4.17 2pleA2 GLU 101 HB2 0.05 0.03 -0.40 -0.04 2.09 1.74 2pleA2 GLU 101 HB3 0.03 -0.02 0.17 -0.04 1.99 2.13 2pleA2 GLU 101 HG2 0.06 0.02 0.11 -0.04 2.34 2.48 2pleA2 GLU 101 HG3 0.07 0.01 0.03 -0.04 2.34 2.40 2pleA2 GLU 102 H 0.03 0.16 0.02 -0.55 8.60 8.27 2pleA2 GLU 102 HA 0.02 0.11 0.51 -0.75 4.29 4.18 2pleA2 GLU 102 HB2 0.02 0.11 -0.29 -0.04 2.09 1.88 2pleA2 GLU 102 HB3 0.02 -0.09 0.01 -0.04 1.99 1.88 2pleA2 GLU 102 HG2 0.01 -0.03 -0.08 -0.04 2.34 2.20 2pleA2 GLU 102 HG3 0.01 0.03 0.13 -0.04 2.34 2.47 2pleA2 ASN 103 H 0.02 0.07 0.11 -0.55 8.53 8.18 2pleA2 ASN 103 HA 0.01 0.20 0.68 -0.75 4.76 4.89 2pleA2 ASN 103 HB2 0.01 -0.06 0.21 -0.04 2.88 3.01 2pleA2 ASN 103 HB3 0.01 0.06 -0.18 -0.04 2.79 2.64 2pleA2 ASN 103 HD21 0.01 -0.20 -0.05 -0.04 7.03 6.76 2pleA2 ASN 103 HD22 0.01 0.04 -0.11 -0.04 7.74 7.65 2pleA2 SER 104 H 0.01 0.16 0.17 -0.55 8.46 8.26 2pleA2 SER 104 HA 0.01 0.20 0.90 -0.75 4.49 4.85 2pleA2 SER 104 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 2pleA2 SER 104 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2pleA2 SER 105 H 0.02 0.19 0.09 -0.55 8.46 8.21 2pleA2 SER 105 HA 0.02 0.17 0.49 -0.75 4.49 4.41 2pleA2 SER 105 HB2 0.01 0.00 0.09 -0.04 3.95 4.02 2pleA2 SER 105 HB3 0.01 0.05 0.10 -0.04 3.93 4.05