============================================================================= 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 -17.290 8.261 -1.017 -99.200 -91.000 TRP 11 1.040 -3.396 7.050 2.424 -99.200 -91.000 TRP6 11 1.020 -4.985 5.955 1.001 -99.200 -91.000 TYR 12 0.840 -5.152 7.881 -5.515 -99.200 -91.000 HIS 13 0.900 2.795 9.551 -4.742 -99.200 -91.000 HIS 23 0.900 16.209 3.345 -10.251 -99.200 -91.000 PHE 34 1.000 2.102 4.062 5.551 -99.200 -91.000 TYR 45 0.840 -8.077 2.567 -6.535 -99.200 -91.000 PHE 49 1.000 4.229 -3.756 0.675 -99.200 -91.000 HIS 57 0.900 5.964 -1.085 -5.805 -99.200 -91.000 PHE 74 1.000 -12.546 -3.682 5.636 -99.200 -91.000 TYR 83 0.840 -8.414 -4.203 8.451 -99.200 -91.000 TYR 84 0.840 -1.746 -2.399 6.792 -99.200 -91.000 HIS 87 0.900 -6.452 -7.063 12.659 -99.200 -91.000 TYR 90 0.840 2.917 -10.868 0.973 -99.200 -91.000 TYR 97 0.840 7.958 -2.468 5.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pleA11 GLY 1 HA2 0.00 -0.03 0.21 -0.51 4.01 3.68 2pleA11 GLY 1 HA3 0.00 -0.10 0.17 -0.51 4.01 3.57 2pleA11 SER 2 H 0.00 0.00 0.04 -0.55 8.46 7.96 2pleA11 SER 2 HA 0.00 -0.07 0.40 -0.75 4.49 4.07 2pleA11 SER 2 HB2 0.01 0.00 -0.53 -0.04 3.95 3.39 2pleA11 SER 2 HB3 0.01 0.10 0.08 -0.04 3.93 4.08 2pleA11 PRO 3 HA 0.00 0.08 0.44 -0.51 4.44 4.45 2pleA11 PRO 3 HB2 0.01 0.02 0.12 -0.04 2.28 2.39 2pleA11 PRO 3 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2pleA11 PRO 3 HG2 -0.00 0.10 0.01 -0.04 2.03 2.10 2pleA11 PRO 3 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 2pleA11 PRO 3 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 2pleA11 PRO 3 HD3 -0.00 0.06 0.18 -0.04 3.65 3.85 2pleA11 GLY 4 H 0.01 0.02 0.13 -0.55 8.43 8.05 2pleA11 GLY 4 HA2 0.01 0.13 0.41 -0.51 4.01 4.05 2pleA11 GLY 4 HA3 0.01 -0.01 0.30 -0.51 4.01 3.79 2pleA11 ILE 5 H 0.02 0.13 0.09 -0.55 8.25 7.94 2pleA11 ILE 5 HA 0.05 0.16 0.55 -0.75 4.18 4.19 2pleA11 ILE 5 HB 0.04 -0.03 0.22 -0.04 1.89 2.08 2pleA11 ILE 5 HG12 0.04 -0.01 0.01 -0.04 1.49 1.50 2pleA11 ILE 5 HG13 0.03 0.10 -0.06 -0.04 1.21 1.24 2pleA11 ILE 5 HG23 0.07 0.00 -0.04 -0.04 0.93 0.92 2pleA11 ILE 5 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 2pleA11 HIS 6 H 0.09 0.41 0.03 -0.55 8.41 8.39 2pleA11 HIS 6 HA 0.01 0.12 0.71 -0.75 4.63 4.72 2pleA11 HIS 6 HB2 -0.00 -0.03 -0.35 -0.04 3.26 2.85 2pleA11 HIS 6 HB3 -0.01 -0.11 0.06 -0.04 3.20 3.09 2pleA11 HIS 6 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.86 2pleA11 HIS 6 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 2pleA11 GLU 7 H 0.06 0.09 0.12 -0.55 8.60 8.32 2pleA11 GLU 7 HA -0.17 0.07 0.53 -0.75 4.29 3.97 2pleA11 GLU 7 HB2 -0.14 0.05 0.07 -0.04 2.09 2.03 2pleA11 GLU 7 HB3 -0.06 -0.00 0.10 -0.04 1.99 1.98 2pleA11 GLU 7 HG2 -0.01 -0.06 0.12 -0.04 2.34 2.36 2pleA11 GLU 7 HG3 -0.06 0.02 -0.18 -0.04 2.34 2.07 2pleA11 SER 8 H -0.27 0.19 0.19 -0.55 8.46 8.02 2pleA11 SER 8 HA -0.14 0.17 0.77 -0.75 4.49 4.54 2pleA11 SER 8 HB2 0.02 0.04 -0.22 -0.04 3.95 3.75 2pleA11 SER 8 HB3 -0.40 -0.03 -0.05 -0.04 3.93 3.40 2pleA11 LYS 9 H -0.32 0.16 0.08 -0.55 8.42 7.79 2pleA11 LYS 9 HA -0.38 0.24 0.77 -0.75 4.32 4.20 2pleA11 LYS 9 HB2 -0.17 0.00 -0.15 -0.04 1.87 1.52 2pleA11 LYS 9 HB3 -0.16 0.00 0.13 -0.04 1.79 1.72 2pleA11 LYS 9 HG2 -0.11 0.00 0.15 -0.04 1.46 1.46 2pleA11 LYS 9 HG3 -0.09 0.09 0.07 -0.04 1.46 1.49 2pleA11 LYS 9 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 2pleA11 LYS 9 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.57 2pleA11 LYS 9 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2pleA11 LYS 9 HE3 -0.07 -0.03 0.07 -0.04 2.99 2.92 2pleA11 GLU 10 H -0.20 0.21 0.11 -0.55 8.60 8.18 2pleA11 GLU 10 HA -0.12 0.07 0.41 -0.75 4.29 3.89 2pleA11 GLU 10 HB2 -0.16 -0.00 -0.44 -0.04 2.09 1.45 2pleA11 GLU 10 HB3 0.02 -0.03 0.30 -0.04 1.99 2.24 2pleA11 GLU 10 HG2 0.06 0.02 0.00 -0.04 2.34 2.38 2pleA11 GLU 10 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2pleA11 TRP 11 H -0.69 0.40 0.23 -0.55 7.97 7.36 2pleA11 TRP 11 HA -0.06 0.15 0.55 -0.75 4.62 4.51 2pleA11 TRP 11 HB2 0.13 -0.09 0.14 -0.04 3.23 3.37 2pleA11 TRP 11 HB3 0.12 0.07 0.10 -0.04 3.23 3.48 2pleA11 TRP 11 HD1 0.14 -0.01 0.07 -0.04 7.22 7.39 2pleA11 TRP 11 HE1 0.07 -0.02 0.01 -0.04 10.20 10.22 2pleA11 TRP 11 HE3 0.14 -0.06 -0.35 -0.04 7.59 7.28 2pleA11 TRP 11 HZ2 0.02 -0.02 -0.06 -0.04 7.44 7.33 2pleA11 TRP 11 HZ3 0.07 -0.06 -0.16 -0.04 7.13 6.94 2pleA11 TRP 11 HH2 -0.05 -0.10 -0.17 -0.04 7.19 6.83 2pleA11 TYR 12 H -0.39 -0.03 -1.16 -0.55 8.29 6.16 2pleA11 TYR 12 HA 0.02 0.10 0.60 -0.75 4.56 4.53 2pleA11 TYR 12 HB2 -0.82 -0.02 -0.18 -0.04 3.06 1.99 2pleA11 TYR 12 HB3 -0.43 -0.10 0.04 -0.04 2.98 2.45 2pleA11 TYR 12 HD2 -0.04 -0.06 -0.12 -0.04 7.15 6.89 2pleA11 TYR 12 HE2 0.22 -0.04 -0.13 -0.04 6.85 6.85 2pleA11 HIS 13 H -0.17 0.37 0.07 -0.55 8.41 8.13 2pleA11 HIS 13 HA -0.17 0.11 0.83 -0.75 4.63 4.65 2pleA11 HIS 13 HB2 -0.10 0.32 0.31 -0.04 3.26 3.74 2pleA11 HIS 13 HB3 -0.12 -0.02 0.06 -0.04 3.20 3.08 2pleA11 HIS 13 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.92 2pleA11 HIS 13 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 2pleA11 ALA 14 H 0.07 0.07 0.13 -0.55 8.40 8.12 2pleA11 ALA 14 HA -0.12 0.11 0.40 -0.75 4.34 3.97 2pleA11 ALA 14 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2pleA11 SER 15 H -0.03 0.12 0.14 -0.55 8.46 8.14 2pleA11 SER 15 HA -0.05 0.26 1.05 -0.75 4.49 4.99 2pleA11 SER 15 HB2 -0.03 0.13 -0.08 -0.04 3.95 3.93 2pleA11 SER 15 HB3 -0.02 -0.15 0.13 -0.04 3.93 3.85 2pleA11 LEU 16 H -0.05 0.15 0.03 -0.55 8.37 7.95 2pleA11 LEU 16 HA -0.04 0.21 0.76 -0.75 4.35 4.53 2pleA11 LEU 16 HB2 -0.04 -0.06 0.15 -0.04 1.64 1.65 2pleA11 LEU 16 HB3 -0.05 0.00 0.11 -0.04 1.64 1.67 2pleA11 LEU 16 HG -0.08 -0.01 -0.35 -0.04 1.64 1.16 2pleA11 LEU 16 HD13 -0.09 0.06 -0.03 -0.04 0.93 0.82 2pleA11 LEU 16 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 2pleA11 THR 17 H -0.03 0.04 0.15 -0.55 8.28 7.89 2pleA11 THR 17 HA -0.02 0.27 0.62 -0.75 4.39 4.51 2pleA11 THR 17 HB -0.01 -0.30 0.03 -0.04 4.32 4.00 2pleA11 THR 17 HG23 -0.02 0.06 0.06 -0.04 1.22 1.28 2pleA11 ARG 18 H -0.01 0.24 0.14 -0.55 8.46 8.28 2pleA11 ARG 18 HA 0.01 0.17 0.53 -0.75 4.34 4.30 2pleA11 ARG 18 HB2 0.00 0.05 0.16 -0.04 1.90 2.07 2pleA11 ARG 18 HB3 -0.00 0.04 0.11 -0.04 1.80 1.90 2pleA11 ARG 18 HG2 -0.00 0.01 -0.35 -0.04 1.67 1.29 2pleA11 ARG 18 HG3 -0.00 0.05 -0.00 -0.04 1.67 1.68 2pleA11 ARG 18 HD2 -0.01 -0.14 0.06 -0.04 3.22 3.09 2pleA11 ARG 18 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 2pleA11 ALA 19 H 0.00 -0.11 -0.63 -0.55 8.40 7.11 2pleA11 ALA 19 HA 0.02 0.16 0.52 -0.75 4.34 4.28 2pleA11 ALA 19 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34 2pleA11 GLN 20 H 0.01 0.09 -0.03 -0.55 8.47 8.00 2pleA11 GLN 20 HA 0.01 0.30 0.93 -0.75 4.36 4.84 2pleA11 GLN 20 HB2 -0.02 -0.16 0.13 -0.04 2.15 2.06 2pleA11 GLN 20 HB3 -0.02 0.08 -0.01 -0.04 2.02 2.03 2pleA11 GLN 20 HG2 -0.03 0.04 -0.10 -0.04 2.40 2.27 2pleA11 GLN 20 HG3 -0.03 0.04 0.01 -0.04 2.39 2.37 2pleA11 GLN 20 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 2pleA11 GLN 20 HE22 -0.04 0.05 0.01 -0.04 7.69 7.68 2pleA11 ALA 21 H 0.02 0.10 0.08 -0.55 8.40 8.05 2pleA11 ALA 21 HA -0.01 0.13 0.41 -0.75 4.34 4.12 2pleA11 ALA 21 HB3 -0.01 0.04 0.02 -0.04 1.41 1.41 2pleA11 GLU 22 H 0.08 0.01 -0.48 -0.55 8.60 7.67 2pleA11 GLU 22 HA 0.01 0.11 0.31 -0.75 4.29 3.96 2pleA11 GLU 22 HB2 0.00 -0.00 -0.09 -0.04 2.09 1.95 2pleA11 GLU 22 HB3 -0.10 0.07 -0.12 -0.04 1.99 1.80 2pleA11 GLU 22 HG2 -0.18 0.09 -0.08 -0.04 2.34 2.12 2pleA11 GLU 22 HG3 -0.43 0.01 -0.13 -0.04 2.34 1.74 2pleA11 HIS 23 H 0.11 0.09 -0.34 -0.55 8.41 7.73 2pleA11 HIS 23 HA -0.03 0.08 0.30 -0.75 4.63 4.23 2pleA11 HIS 23 HB2 -0.02 0.01 0.12 -0.04 3.26 3.32 2pleA11 HIS 23 HB3 -0.02 0.06 -0.03 -0.04 3.20 3.16 2pleA11 HIS 23 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.90 2pleA11 HIS 23 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2pleA11 MET 24 H 0.07 0.29 -0.39 -0.55 8.47 7.89 2pleA11 MET 24 HA 0.03 0.07 0.36 -0.75 4.52 4.22 2pleA11 MET 24 HB2 -0.02 0.08 0.05 -0.04 2.15 2.22 2pleA11 MET 24 HB3 -0.02 0.02 -0.01 -0.04 2.03 1.97 2pleA11 MET 24 HG2 0.03 -0.06 0.03 -0.04 2.63 2.59 2pleA11 MET 24 HG3 -0.01 0.02 0.04 -0.04 2.56 2.57 2pleA11 MET 24 HE3 -0.11 -0.00 -0.04 -0.04 2.10 1.91 2pleA11 LEU 25 H 0.01 0.41 -0.24 -0.55 8.37 7.99 2pleA11 LEU 25 HA -0.01 0.04 0.31 -0.75 4.35 3.94 2pleA11 LEU 25 HB2 0.03 0.09 0.11 -0.04 1.64 1.83 2pleA11 LEU 25 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.44 2pleA11 LEU 25 HG 0.03 0.01 -0.04 -0.04 1.64 1.59 2pleA11 LEU 25 HD13 0.18 -0.00 -0.21 -0.04 0.93 0.86 2pleA11 LEU 25 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 2pleA11 MET 26 H -0.07 0.27 -0.78 -0.55 8.47 7.34 2pleA11 MET 26 HA -0.08 0.05 0.62 -0.75 4.52 4.35 2pleA11 MET 26 HB2 -0.17 -0.07 0.01 -0.04 2.15 1.88 2pleA11 MET 26 HB3 -0.28 0.15 0.11 -0.04 2.03 1.98 2pleA11 MET 26 HG2 -0.17 0.01 -0.09 -0.04 2.63 2.35 2pleA11 MET 26 HG3 -0.11 -0.01 0.11 -0.04 2.56 2.51 2pleA11 MET 26 HE3 -0.57 -0.01 -0.03 -0.04 2.10 1.44 2pleA11 ARG 27 H -0.05 0.36 -0.15 -0.55 8.46 8.07 2pleA11 ARG 27 HA -0.03 0.12 0.70 -0.75 4.34 4.38 2pleA11 ARG 27 HB2 0.01 0.00 0.14 -0.04 1.90 2.01 2pleA11 ARG 27 HB3 0.01 -0.06 0.18 -0.04 1.80 1.89 2pleA11 ARG 27 HG2 0.01 0.26 0.01 -0.04 1.67 1.90 2pleA11 ARG 27 HG3 0.09 -0.09 -0.01 -0.04 1.67 1.61 2pleA11 ARG 27 HD2 -0.09 0.10 -0.68 -0.04 3.22 2.51 2pleA11 ARG 27 HD3 -0.11 -0.07 -0.10 -0.04 3.22 2.89 2pleA11 VAL 28 H -0.02 0.17 -0.68 -0.55 8.24 7.16 2pleA11 VAL 28 HA 0.00 0.19 0.84 -0.75 4.13 4.41 2pleA11 VAL 28 HB 0.00 -0.05 -0.15 -0.04 2.12 1.88 2pleA11 VAL 28 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 2pleA11 VAL 28 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.82 2pleA11 PRO 29 HA 0.01 0.11 0.45 -0.51 4.44 4.49 2pleA11 PRO 29 HB2 0.01 0.04 0.26 -0.04 2.28 2.55 2pleA11 PRO 29 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 2pleA11 PRO 29 HG2 0.01 0.03 0.03 -0.04 2.03 2.07 2pleA11 PRO 29 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 2pleA11 PRO 29 HD2 0.01 0.10 0.07 -0.04 3.68 3.82 2pleA11 PRO 29 HD3 0.01 0.17 0.20 -0.04 3.65 3.98 2pleA11 ARG 30 H 0.01 0.27 -0.91 -0.55 8.46 7.27 2pleA11 ARG 30 HA 0.03 0.06 0.34 -0.75 4.34 4.01 2pleA11 ARG 30 HB2 0.04 0.05 0.16 -0.04 1.90 2.11 2pleA11 ARG 30 HB3 0.03 0.31 -0.02 -0.04 1.80 2.08 2pleA11 ARG 30 HG2 0.01 -0.07 -0.25 -0.04 1.67 1.32 2pleA11 ARG 30 HG3 0.02 0.02 -0.04 -0.04 1.67 1.63 2pleA11 ARG 30 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.09 2pleA11 ARG 30 HD3 0.02 0.03 -0.28 -0.04 3.22 2.94 2pleA11 ASP 31 H 0.01 0.14 0.04 -0.55 8.40 8.04 2pleA11 ASP 31 HA -0.01 0.07 0.40 -0.75 4.63 4.34 2pleA11 ASP 31 HB2 0.00 -0.06 0.22 -0.04 2.71 2.83 2pleA11 ASP 31 HB3 -0.02 0.10 0.13 -0.04 2.70 2.87 2pleA11 GLY 32 H -0.01 0.10 0.22 -0.55 8.43 8.21 2pleA11 GLY 32 HA2 -0.11 -0.16 0.01 -0.51 4.01 3.24 2pleA11 GLY 32 HA3 0.06 0.10 0.85 -0.51 4.01 4.51 2pleA11 ALA 33 H -0.02 0.09 0.35 -0.55 8.40 8.28 2pleA11 ALA 33 HA 0.31 0.31 0.59 -0.75 4.34 4.79 2pleA11 ALA 33 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30 2pleA11 PHE 34 H 0.35 0.44 0.27 -0.55 8.34 8.85 2pleA11 PHE 34 HA 0.29 0.04 0.76 -0.75 4.62 4.95 2pleA11 PHE 34 HB2 0.13 -0.02 0.02 -0.04 3.15 3.25 2pleA11 PHE 34 HB3 0.18 -0.08 0.09 -0.04 3.06 3.21 2pleA11 PHE 34 HD2 0.07 0.13 -0.06 -0.04 7.28 7.38 2pleA11 PHE 34 HE2 0.02 -0.05 0.02 -0.04 7.38 7.33 2pleA11 PHE 34 HZ 0.06 -0.03 0.02 -0.04 7.32 7.33 2pleA11 LEU 35 H 0.29 0.31 0.24 -0.55 8.37 8.66 2pleA11 LEU 35 HA 0.07 0.07 0.80 -0.75 4.35 4.53 2pleA11 LEU 35 HB2 0.08 0.15 0.07 -0.04 1.64 1.90 2pleA11 LEU 35 HB3 0.12 -0.03 0.08 -0.04 1.64 1.76 2pleA11 LEU 35 HG -0.15 0.24 -0.27 -0.04 1.64 1.42 2pleA11 LEU 35 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 2pleA11 LEU 35 HD23 0.06 -0.03 0.09 -0.04 0.89 0.97 2pleA11 VAL 36 H 0.27 0.33 0.36 -0.55 8.24 8.65 2pleA11 VAL 36 HA 0.18 0.02 1.20 -0.75 4.13 4.78 2pleA11 VAL 36 HB 0.71 0.13 0.08 -0.04 2.12 2.99 2pleA11 VAL 36 HG13 0.27 -0.01 0.00 -0.04 0.97 1.19 2pleA11 VAL 36 HG23 0.26 -0.02 -0.18 -0.04 0.95 0.97 2pleA11 ARG 37 H 0.16 0.30 0.41 -0.55 8.46 8.78 2pleA11 ARG 37 HA -0.17 0.02 0.74 -0.75 4.34 4.18 2pleA11 ARG 37 HB2 -0.06 0.24 0.18 -0.04 1.90 2.23 2pleA11 ARG 37 HB3 0.01 0.03 -0.18 -0.04 1.80 1.61 2pleA11 ARG 37 HG2 0.00 0.07 -0.01 -0.04 1.67 1.69 2pleA11 ARG 37 HG3 -0.05 0.03 -0.22 -0.04 1.67 1.39 2pleA11 ARG 37 HD2 -0.14 -0.06 -0.16 -0.04 3.22 2.83 2pleA11 ARG 37 HD3 -0.21 -0.07 -0.15 -0.04 3.22 2.75 2pleA11 LYS 38 H -0.14 0.67 0.20 -0.55 8.42 8.59 2pleA11 LYS 38 HA 0.11 0.01 1.03 -0.75 4.32 4.72 2pleA11 LYS 38 HB2 0.16 -0.05 -0.01 -0.04 1.87 1.93 2pleA11 LYS 38 HB3 -0.04 -0.07 -0.01 -0.04 1.79 1.63 2pleA11 LYS 38 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 2pleA11 LYS 38 HG3 -0.06 0.18 -0.06 -0.04 1.46 1.48 2pleA11 LYS 38 HD2 0.22 -0.10 -0.03 -0.04 1.69 1.73 2pleA11 LYS 38 HD3 -0.12 0.02 -0.04 -0.04 1.68 1.50 2pleA11 LYS 38 HE2 -0.33 0.08 0.10 -0.04 2.99 2.80 2pleA11 LYS 38 HE3 -0.62 -0.20 0.12 -0.04 2.99 2.25 2pleA11 ARG 39 H -0.05 0.20 0.15 -0.55 8.46 8.21 2pleA11 ARG 39 HA -0.03 0.06 0.42 -0.75 4.34 4.04 2pleA11 ARG 39 HB2 -0.03 0.12 0.03 -0.04 1.90 1.98 2pleA11 ARG 39 HB3 -0.04 -0.00 0.05 -0.04 1.80 1.77 2pleA11 ARG 39 HG2 -0.01 0.05 -0.00 -0.04 1.67 1.66 2pleA11 ARG 39 HG3 -0.02 -0.15 0.09 -0.04 1.67 1.55 2pleA11 ARG 39 HD2 -0.01 -0.01 -0.19 -0.04 3.22 2.97 2pleA11 ARG 39 HD3 -0.00 0.00 -0.08 -0.04 3.22 3.11 2pleA11 ASN 40 H -0.03 0.10 0.08 -0.55 8.53 8.14 2pleA11 ASN 40 HA -0.02 0.18 0.60 -0.75 4.76 4.76 2pleA11 ASN 40 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.91 2pleA11 ASN 40 HB3 -0.02 -0.02 0.16 -0.04 2.79 2.87 2pleA11 ASN 40 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.96 2pleA11 ASN 40 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2pleA11 GLU 41 H -0.05 0.27 -0.78 -0.55 8.60 7.50 2pleA11 GLU 41 HA -0.03 0.18 0.82 -0.75 4.29 4.50 2pleA11 GLU 41 HB2 -0.05 -0.01 -0.02 -0.04 2.09 1.97 2pleA11 GLU 41 HB3 -0.05 -0.12 0.10 -0.04 1.99 1.88 2pleA11 GLU 41 HG2 -0.02 0.09 0.13 -0.04 2.34 2.49 2pleA11 GLU 41 HG3 -0.02 -0.06 -0.16 -0.04 2.34 2.05 2pleA11 PRO 42 HA -0.04 0.11 0.46 -0.51 4.44 4.46 2pleA11 PRO 42 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 2pleA11 PRO 42 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2pleA11 PRO 42 HG2 -0.02 0.02 0.01 -0.04 2.03 2.01 2pleA11 PRO 42 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 2pleA11 PRO 42 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 2pleA11 PRO 42 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 2pleA11 ASN 43 H -0.08 0.10 -0.31 -0.55 8.53 7.70 2pleA11 ASN 43 HA -0.10 0.15 0.79 -0.75 4.76 4.84 2pleA11 ASN 43 HB2 -0.03 -0.04 -0.06 -0.04 2.88 2.72 2pleA11 ASN 43 HB3 -0.01 -0.03 -0.04 -0.04 2.79 2.67 2pleA11 ASN 43 HD21 0.00 -0.03 -0.09 -0.04 7.03 6.88 2pleA11 ASN 43 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 2pleA11 SER 44 H -0.04 0.03 0.05 -0.55 8.46 7.96 2pleA11 SER 44 HA 0.10 -0.01 0.43 -0.75 4.49 4.25 2pleA11 SER 44 HB2 0.03 0.17 0.24 -0.04 3.95 4.34 2pleA11 SER 44 HB3 -0.01 -0.16 -0.31 -0.04 3.93 3.40 2pleA11 TYR 45 H 0.29 0.20 0.20 -0.55 8.29 8.43 2pleA11 TYR 45 HA 0.08 0.13 1.00 -0.75 4.56 5.02 2pleA11 TYR 45 HB2 0.13 -0.10 0.11 -0.04 3.06 3.16 2pleA11 TYR 45 HB3 0.17 0.18 0.32 -0.04 2.98 3.61 2pleA11 TYR 45 HD2 0.24 0.02 -0.08 -0.04 7.15 7.30 2pleA11 TYR 45 HE2 0.13 -0.01 -0.08 -0.04 6.85 6.85 2pleA11 ALA 46 H 0.26 0.46 0.27 -0.55 8.40 8.85 2pleA11 ALA 46 HA 0.09 0.04 0.88 -0.75 4.34 4.60 2pleA11 ALA 46 HB3 0.01 0.01 -0.09 -0.04 1.41 1.31 2pleA11 ILE 47 H 0.10 0.15 -0.05 -0.55 8.25 7.90 2pleA11 ILE 47 HA 0.15 0.10 0.95 -0.75 4.18 4.62 2pleA11 ILE 47 HB 0.13 -0.06 0.15 -0.04 1.89 2.07 2pleA11 ILE 47 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 2pleA11 ILE 47 HG13 0.09 -0.10 -0.11 -0.04 1.21 1.05 2pleA11 ILE 47 HG23 0.16 0.04 -0.11 -0.04 0.93 0.98 2pleA11 ILE 47 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2pleA11 SER 48 H 0.04 0.21 0.17 -0.55 8.46 8.34 2pleA11 SER 48 HA -0.07 -0.06 0.78 -0.75 4.49 4.40 2pleA11 SER 48 HB2 -0.59 -0.02 -0.13 -0.04 3.95 3.17 2pleA11 SER 48 HB3 -1.01 -0.06 -0.07 -0.04 3.93 2.75 2pleA11 PHE 49 H -0.28 0.42 0.21 -0.55 8.34 8.13 2pleA11 PHE 49 HA 0.06 0.29 1.07 -0.75 4.62 5.29 2pleA11 PHE 49 HB2 0.09 0.04 -0.03 -0.04 3.15 3.22 2pleA11 PHE 49 HB3 0.17 -0.16 0.00 -0.04 3.06 3.03 2pleA11 PHE 49 HD2 -0.03 0.01 -0.20 -0.04 7.28 7.02 2pleA11 PHE 49 HE2 0.02 -0.05 -0.12 -0.04 7.38 7.19 2pleA11 PHE 49 HZ -0.10 -0.10 -0.08 -0.04 7.32 7.00 2pleA11 ARG 50 H 0.02 0.37 0.31 -0.55 8.46 8.60 2pleA11 ARG 50 HA -0.22 -0.06 0.59 -0.75 4.34 3.90 2pleA11 ARG 50 HB2 -0.07 0.07 0.07 -0.04 1.90 1.94 2pleA11 ARG 50 HB3 -0.06 -0.15 0.27 -0.04 1.80 1.82 2pleA11 ARG 50 HG2 -0.07 0.04 -0.32 -0.04 1.67 1.29 2pleA11 ARG 50 HG3 -0.13 -0.17 -0.24 -0.04 1.67 1.09 2pleA11 ARG 50 HD2 -0.07 0.21 -0.14 -0.04 3.22 3.18 2pleA11 ARG 50 HD3 -0.10 0.03 -0.17 -0.04 3.22 2.95 2pleA11 ALA 51 H -0.20 0.12 -0.25 -0.55 8.40 7.53 2pleA11 ALA 51 HA -0.74 0.21 0.85 -0.75 4.34 3.90 2pleA11 ALA 51 HB3 -0.04 0.08 0.12 -0.04 1.41 1.53 2pleA11 GLU 52 H -0.04 0.21 -0.19 -0.55 8.60 8.03 2pleA11 GLU 52 HA 0.04 0.31 0.35 -0.75 4.29 4.22 2pleA11 GLU 52 HB2 0.08 0.12 -0.11 -0.04 2.09 2.13 2pleA11 GLU 52 HB3 0.05 0.00 0.11 -0.04 1.99 2.11 2pleA11 GLU 52 HG2 0.18 0.04 -0.01 -0.04 2.34 2.51 2pleA11 GLU 52 HG3 0.16 -0.00 -0.09 -0.04 2.34 2.36 2pleA11 GLY 53 H 0.02 0.26 0.28 -0.55 8.43 8.44 2pleA11 GLY 53 HA2 -0.03 0.18 0.83 -0.51 4.01 4.48 2pleA11 GLY 53 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 2pleA11 LYS 54 H -0.05 0.18 -0.62 -0.55 8.42 7.37 2pleA11 LYS 54 HA -0.05 0.11 0.65 -0.75 4.32 4.28 2pleA11 LYS 54 HB2 0.01 0.08 0.06 -0.04 1.87 1.98 2pleA11 LYS 54 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 2pleA11 LYS 54 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2pleA11 LYS 54 HG3 -0.01 0.23 0.18 -0.04 1.46 1.82 2pleA11 LYS 54 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 2pleA11 LYS 54 HD3 0.02 -0.06 -0.22 -0.04 1.68 1.38 2pleA11 LYS 54 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.98 2pleA11 LYS 54 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 2pleA11 ILE 55 H -0.12 0.15 -0.05 -0.55 8.25 7.67 2pleA11 ILE 55 HA -0.25 -0.11 0.37 -0.75 4.18 3.44 2pleA11 ILE 55 HB -0.24 0.01 0.04 -0.04 1.89 1.66 2pleA11 ILE 55 HG12 -0.16 0.02 -0.05 -0.04 1.49 1.26 2pleA11 ILE 55 HG13 -0.14 0.02 0.01 -0.04 1.21 1.06 2pleA11 ILE 55 HG23 -0.48 -0.02 -0.15 -0.04 0.93 0.24 2pleA11 ILE 55 HD13 -0.16 0.00 -0.09 -0.04 0.88 0.59 2pleA11 LYS 56 H -0.50 0.30 0.23 -0.55 8.42 7.89 2pleA11 LYS 56 HA -0.36 0.09 0.89 -0.75 4.32 4.19 2pleA11 LYS 56 HB2 -0.38 0.04 0.14 -0.04 1.87 1.64 2pleA11 LYS 56 HB3 -0.56 -0.05 0.11 -0.04 1.79 1.25 2pleA11 LYS 56 HG2 -0.10 -0.02 0.07 -0.04 1.46 1.37 2pleA11 LYS 56 HG3 -0.07 0.14 -0.24 -0.04 1.46 1.25 2pleA11 LYS 56 HD2 0.28 0.03 -0.02 -0.04 1.69 1.94 2pleA11 LYS 56 HD3 0.30 -0.08 -0.02 -0.04 1.68 1.85 2pleA11 LYS 56 HE2 0.35 -0.05 -0.02 -0.04 2.99 3.23 2pleA11 LYS 56 HE3 0.24 -0.03 -0.01 -0.04 2.99 3.15 2pleA11 HIS 57 H -0.32 0.10 0.05 -0.55 8.41 7.69 2pleA11 HIS 57 HA -0.37 0.04 0.88 -0.75 4.63 4.43 2pleA11 HIS 57 HB2 -0.14 -0.00 0.01 -0.04 3.26 3.09 2pleA11 HIS 57 HB3 -0.08 0.02 -0.01 -0.04 3.20 3.09 2pleA11 HIS 57 HD2 -0.27 -0.07 -0.18 -0.04 6.97 6.40 2pleA11 HIS 57 HE1 -0.06 -0.16 -0.36 -0.04 7.75 7.12 2pleA11 CYS 58 H 0.08 0.18 -0.01 -0.55 8.50 8.20 2pleA11 CYS 58 HA 0.04 0.13 0.67 -0.75 4.58 4.67 2pleA11 CYS 58 HB2 0.27 0.11 -0.11 -0.04 2.97 3.19 2pleA11 CYS 58 HB3 0.21 0.04 0.09 -0.04 2.97 3.27 2pleA11 ARG 59 H 0.03 0.26 0.15 -0.55 8.46 8.35 2pleA11 ARG 59 HA 0.06 0.18 1.12 -0.75 4.34 4.95 2pleA11 ARG 59 HB2 0.03 -0.05 0.08 -0.04 1.90 1.91 2pleA11 ARG 59 HB3 0.04 0.05 -0.02 -0.04 1.80 1.83 2pleA11 ARG 59 HG2 0.03 0.09 0.11 -0.04 1.67 1.86 2pleA11 ARG 59 HG3 0.02 -0.06 -0.12 -0.04 1.67 1.47 2pleA11 ARG 59 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 2pleA11 ARG 59 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2pleA11 VAL 60 H 0.11 0.24 -0.03 -0.55 8.24 8.01 2pleA11 VAL 60 HA 0.06 0.26 0.91 -0.75 4.13 4.61 2pleA11 VAL 60 HB 0.07 -0.02 -0.00 -0.04 2.12 2.13 2pleA11 VAL 60 HG13 0.26 -0.02 -0.02 -0.04 0.97 1.15 2pleA11 VAL 60 HG23 0.08 0.04 -0.01 -0.04 0.95 1.01 2pleA11 GLN 61 H 0.06 0.49 0.38 -0.55 8.47 8.86 2pleA11 GLN 61 HA 0.06 0.13 0.96 -0.75 4.36 4.76 2pleA11 GLN 61 HB2 0.04 0.05 0.09 -0.04 2.15 2.29 2pleA11 GLN 61 HB3 0.04 -0.00 0.10 -0.04 2.02 2.12 2pleA11 GLN 61 HG2 0.04 -0.08 0.22 -0.04 2.40 2.54 2pleA11 GLN 61 HG3 0.03 0.02 0.08 -0.04 2.39 2.48 2pleA11 GLN 61 HE21 0.03 0.01 -0.03 -0.04 6.97 6.95 2pleA11 GLN 61 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 2pleA11 GLN 62 H 0.05 0.22 0.26 -0.55 8.47 8.46 2pleA11 GLN 62 HA 0.08 0.02 1.05 -0.75 4.36 4.75 2pleA11 GLN 62 HB2 0.13 -0.14 -0.01 -0.04 2.15 2.08 2pleA11 GLN 62 HB3 0.07 0.10 0.04 -0.04 2.02 2.18 2pleA11 GLN 62 HG2 0.09 0.16 0.04 -0.04 2.40 2.64 2pleA11 GLN 62 HG3 0.09 -0.05 0.13 -0.04 2.39 2.52 2pleA11 GLN 62 HE21 0.11 0.09 -0.03 -0.04 6.97 7.10 2pleA11 GLN 62 HE22 0.20 -0.03 -0.02 -0.04 7.69 7.80 2pleA11 GLU 63 H 0.05 0.31 0.28 -0.55 8.60 8.69 2pleA11 GLU 63 HA 0.03 0.23 0.89 -0.75 4.29 4.69 2pleA11 GLU 63 HB2 0.03 0.06 -0.05 -0.04 2.09 2.09 2pleA11 GLU 63 HB3 0.03 -0.28 0.17 -0.04 1.99 1.86 2pleA11 GLU 63 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 2pleA11 GLU 63 HG3 0.02 0.05 0.17 -0.04 2.34 2.55 2pleA11 GLY 64 H 0.02 0.17 0.13 -0.55 8.43 8.21 2pleA11 GLY 64 HA2 0.02 0.21 0.68 -0.51 4.01 4.41 2pleA11 GLY 64 HA3 0.02 0.03 0.39 -0.51 4.01 3.94 2pleA11 GLN 65 H 0.03 -0.00 -0.58 -0.55 8.47 7.37 2pleA11 GLN 65 HA 0.02 0.13 0.49 -0.75 4.36 4.25 2pleA11 GLN 65 HB2 0.01 0.01 -0.02 -0.04 2.15 2.11 2pleA11 GLN 65 HB3 0.01 0.16 -0.07 -0.04 2.02 2.09 2pleA11 GLN 65 HG2 0.02 -0.23 -0.10 -0.04 2.40 2.05 2pleA11 GLN 65 HG3 0.01 0.04 -0.08 -0.04 2.39 2.32 2pleA11 GLN 65 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 2pleA11 GLN 65 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 2pleA11 THR 66 H 0.02 0.00 0.09 -0.55 8.28 7.85 2pleA11 THR 66 HA 0.02 0.30 0.86 -0.75 4.39 4.82 2pleA11 THR 66 HB 0.02 -0.01 -0.14 -0.04 4.32 4.15 2pleA11 THR 66 HG23 0.00 0.06 -0.07 -0.04 1.22 1.17 2pleA11 VAL 67 H 0.05 0.48 0.19 -0.55 8.24 8.42 2pleA11 VAL 67 HA 0.07 0.03 1.03 -0.75 4.13 4.50 2pleA11 VAL 67 HB 0.07 0.02 -0.04 -0.04 2.12 2.14 2pleA11 VAL 67 HG13 0.10 -0.03 -0.13 -0.04 0.97 0.87 2pleA11 VAL 67 HG23 0.10 -0.00 0.03 -0.04 0.95 1.04 2pleA11 MET 68 H 0.06 0.34 0.04 -0.55 8.47 8.36 2pleA11 MET 68 HA 0.05 0.16 0.84 -0.75 4.52 4.82 2pleA11 MET 68 HB2 0.04 -0.05 0.01 -0.04 2.15 2.10 2pleA11 MET 68 HB3 0.04 0.11 -0.05 -0.04 2.03 2.09 2pleA11 MET 68 HG2 0.04 -0.01 -0.27 -0.04 2.63 2.35 2pleA11 MET 68 HG3 0.03 -0.04 -0.20 -0.04 2.56 2.31 2pleA11 MET 68 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 2pleA11 LEU 69 H 0.03 0.33 0.21 -0.55 8.37 8.39 2pleA11 LEU 69 HA 0.02 0.14 1.06 -0.75 4.35 4.81 2pleA11 LEU 69 HB2 -0.00 -0.07 -0.07 -0.04 1.64 1.46 2pleA11 LEU 69 HB3 -0.05 -0.12 0.16 -0.04 1.64 1.58 2pleA11 LEU 69 HG -0.09 -0.04 -0.04 -0.04 1.64 1.43 2pleA11 LEU 69 HD13 -0.09 -0.02 -0.23 -0.04 0.93 0.54 2pleA11 LEU 69 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 2pleA11 GLY 70 H -0.03 0.01 0.10 -0.55 8.43 7.97 2pleA11 GLY 70 HA2 0.01 0.22 0.62 -0.51 4.01 4.34 2pleA11 GLY 70 HA3 -0.01 -0.02 0.44 -0.51 4.01 3.91 2pleA11 ASN 71 H 0.01 0.16 0.12 -0.55 8.53 8.27 2pleA11 ASN 71 HA 0.02 0.20 0.62 -0.75 4.76 4.84 2pleA11 ASN 71 HB2 0.02 0.01 0.18 -0.04 2.88 3.05 2pleA11 ASN 71 HB3 0.02 0.02 0.09 -0.04 2.79 2.88 2pleA11 ASN 71 HD21 0.02 0.02 0.06 -0.04 7.03 7.09 2pleA11 ASN 71 HD22 0.02 0.04 0.01 -0.04 7.74 7.78 2pleA11 SER 72 H 0.02 -0.01 -0.60 -0.55 8.46 7.32 2pleA11 SER 72 HA 0.03 0.19 0.58 -0.75 4.49 4.54 2pleA11 SER 72 HB2 0.06 -0.00 0.09 -0.04 3.95 4.06 2pleA11 SER 72 HB3 0.03 0.12 -0.01 -0.04 3.93 4.03 2pleA11 GLU 73 H 0.05 0.20 0.13 -0.55 8.60 8.45 2pleA11 GLU 73 HA 0.08 0.20 1.20 -0.75 4.29 5.02 2pleA11 GLU 73 HB2 0.04 -0.03 -0.07 -0.04 2.09 2.00 2pleA11 GLU 73 HB3 0.04 -0.02 -0.21 -0.04 1.99 1.76 2pleA11 GLU 73 HG2 0.03 -0.06 0.05 -0.04 2.34 2.32 2pleA11 GLU 73 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2pleA11 PHE 74 H 0.17 0.33 0.24 -0.55 8.34 8.53 2pleA11 PHE 74 HA -0.07 0.27 0.88 -0.75 4.62 4.95 2pleA11 PHE 74 HB2 -0.06 0.01 -0.03 -0.04 3.15 3.03 2pleA11 PHE 74 HB3 -0.05 -0.20 -0.07 -0.04 3.06 2.70 2pleA11 PHE 74 HD2 -0.11 -0.03 -0.25 -0.04 7.28 6.84 2pleA11 PHE 74 HE2 -0.28 0.09 -0.15 -0.04 7.38 7.00 2pleA11 PHE 74 HZ -0.62 0.05 -0.04 -0.04 7.32 6.67 2pleA11 ASP 75 H -0.35 0.18 0.15 -0.55 8.40 7.84 2pleA11 ASP 75 HA -0.04 0.16 0.55 -0.75 4.63 4.55 2pleA11 ASP 75 HB2 -0.18 -0.04 0.16 -0.04 2.71 2.62 2pleA11 ASP 75 HB3 -0.03 0.04 0.06 -0.04 2.70 2.73 2pleA11 SER 76 H 0.16 0.02 -0.29 -0.55 8.46 7.81 2pleA11 SER 76 HA 0.05 0.10 0.32 -0.75 4.49 4.21 2pleA11 SER 76 HB2 0.02 -0.13 0.04 -0.04 3.95 3.83 2pleA11 SER 76 HB3 0.01 0.32 0.30 -0.04 3.93 4.52 2pleA11 LEU 77 H 0.01 0.27 0.08 -0.55 8.37 8.18 2pleA11 LEU 77 HA -0.01 0.05 0.30 -0.75 4.35 3.94 2pleA11 LEU 77 HB2 -0.06 0.07 0.00 -0.04 1.64 1.61 2pleA11 LEU 77 HB3 -0.05 0.03 0.07 -0.04 1.64 1.65 2pleA11 LEU 77 HG 0.00 -0.15 -0.03 -0.04 1.64 1.42 2pleA11 LEU 77 HD13 0.09 0.03 -0.12 -0.04 0.93 0.89 2pleA11 LEU 77 HD23 -0.39 0.02 0.02 -0.04 0.89 0.50 2pleA11 VAL 78 H 0.06 0.02 -0.72 -0.55 8.24 7.05 2pleA11 VAL 78 HA 0.15 0.12 0.36 -0.75 4.13 4.01 2pleA11 VAL 78 HB 0.09 -0.07 0.04 -0.04 2.12 2.14 2pleA11 VAL 78 HG13 0.16 0.03 -0.17 -0.04 0.97 0.95 2pleA11 VAL 78 HG23 0.17 0.04 -0.04 -0.04 0.95 1.08 2pleA11 ASP 79 H 0.13 0.18 -0.04 -0.55 8.40 8.12 2pleA11 ASP 79 HA 0.16 0.09 0.42 -0.75 4.63 4.54 2pleA11 ASP 79 HB2 0.14 -0.02 0.13 -0.04 2.71 2.92 2pleA11 ASP 79 HB3 0.35 -0.01 -0.02 -0.04 2.70 2.97 2pleA11 LEU 80 H 0.14 0.27 -0.68 -0.55 8.37 7.55 2pleA11 LEU 80 HA -0.49 0.03 0.36 -0.75 4.35 3.50 2pleA11 LEU 80 HB2 -0.05 -0.01 0.12 -0.04 1.64 1.66 2pleA11 LEU 80 HB3 -0.15 0.06 -0.07 -0.04 1.64 1.43 2pleA11 LEU 80 HG -0.06 -0.11 -0.13 -0.04 1.64 1.29 2pleA11 LEU 80 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 2pleA11 LEU 80 HD23 -1.17 0.01 -0.03 -0.04 0.89 -0.34 2pleA11 ILE 81 H -0.04 0.46 -0.22 -0.55 8.25 7.90 2pleA11 ILE 81 HA -0.02 0.08 0.52 -0.75 4.18 4.00 2pleA11 ILE 81 HB -0.33 0.13 0.19 -0.04 1.89 1.84 2pleA11 ILE 81 HG12 -0.54 0.00 -0.03 -0.04 1.49 0.87 2pleA11 ILE 81 HG13 -0.18 -0.00 -0.02 -0.04 1.21 0.97 2pleA11 ILE 81 HG23 -0.27 -0.01 -0.15 -0.04 0.93 0.46 2pleA11 ILE 81 HD13 -0.65 0.04 -0.05 -0.04 0.88 0.18 2pleA11 SER 82 H 0.08 0.31 -0.19 -0.55 8.46 8.12 2pleA11 SER 82 HA 0.04 0.04 0.36 -0.75 4.49 4.18 2pleA11 SER 82 HB2 0.11 -0.01 0.12 -0.04 3.95 4.12 2pleA11 SER 82 HB3 0.19 0.10 0.21 -0.04 3.93 4.38 2pleA11 TYR 83 H 0.42 0.42 -0.14 -0.55 8.29 8.43 2pleA11 TYR 83 HA 0.05 0.11 0.54 -0.75 4.56 4.50 2pleA11 TYR 83 HB2 0.06 -0.00 0.08 -0.04 3.06 3.16 2pleA11 TYR 83 HB3 0.11 -0.02 0.08 -0.04 2.98 3.11 2pleA11 TYR 83 HD2 -0.20 0.01 -0.02 -0.04 7.15 6.90 2pleA11 TYR 83 HE2 -0.42 -0.03 0.03 -0.04 6.85 6.38 2pleA11 TYR 84 H -0.01 0.12 -0.79 -0.55 8.29 7.06 2pleA11 TYR 84 HA -0.71 0.09 0.45 -0.75 4.56 3.64 2pleA11 TYR 84 HB2 -0.36 0.20 0.17 -0.04 3.06 3.03 2pleA11 TYR 84 HB3 -0.30 0.04 0.19 -0.04 2.98 2.87 2pleA11 TYR 84 HD2 -0.36 0.05 -0.08 -0.04 7.15 6.72 2pleA11 TYR 84 HE2 -0.23 -0.11 -0.12 -0.04 6.85 6.35 2pleA11 GLU 85 H -0.17 0.42 -0.32 -0.55 8.60 7.98 2pleA11 GLU 85 HA -0.47 0.01 0.37 -0.75 4.29 3.44 2pleA11 GLU 85 HB2 -0.13 0.20 0.14 -0.04 2.09 2.26 2pleA11 GLU 85 HB3 -0.15 -0.03 0.00 -0.04 1.99 1.77 2pleA11 GLU 85 HG2 -0.32 -0.01 0.07 -0.04 2.34 2.04 2pleA11 GLU 85 HG3 -0.21 -0.00 0.03 -0.04 2.34 2.12 2pleA11 LYS 86 H -0.19 0.18 -0.81 -0.55 8.42 7.04 2pleA11 LYS 86 HA -0.18 0.16 0.83 -0.75 4.32 4.38 2pleA11 LYS 86 HB2 -0.08 -0.06 0.07 -0.04 1.87 1.76 2pleA11 LYS 86 HB3 -0.07 -0.03 -0.06 -0.04 1.79 1.59 2pleA11 LYS 86 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 2pleA11 LYS 86 HG3 0.13 0.22 0.00 -0.04 1.46 1.77 2pleA11 LYS 86 HD2 0.18 -0.06 0.01 -0.04 1.69 1.78 2pleA11 LYS 86 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 2pleA11 LYS 86 HE2 0.02 0.06 -0.04 -0.04 2.99 2.99 2pleA11 LYS 86 HE3 0.07 -0.06 -0.03 -0.04 2.99 2.93 2pleA11 HIS 87 H -0.22 0.10 0.01 -0.55 8.41 7.76 2pleA11 HIS 87 HA -0.12 0.14 0.94 -0.75 4.63 4.84 2pleA11 HIS 87 HB2 -0.62 0.11 0.05 -0.04 3.26 2.76 2pleA11 HIS 87 HB3 -0.23 0.07 0.06 -0.04 3.20 3.05 2pleA11 HIS 87 HD2 0.04 -0.02 -0.13 -0.04 6.97 6.81 2pleA11 HIS 87 HE1 0.04 -0.05 0.01 -0.04 7.75 7.71 2pleA11 PRO 88 HA 0.09 0.10 0.62 -0.51 4.44 4.74 2pleA11 PRO 88 HB2 0.03 0.05 0.01 -0.04 2.28 2.32 2pleA11 PRO 88 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 2pleA11 PRO 88 HG2 0.06 -0.00 -0.01 -0.04 2.03 2.04 2pleA11 PRO 88 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2pleA11 PRO 88 HD2 0.26 0.05 0.20 -0.04 3.68 4.15 2pleA11 PRO 88 HD3 -0.09 0.18 0.23 -0.04 3.65 3.93 2pleA11 LEU 89 H 0.09 0.37 0.25 -0.55 8.37 8.54 2pleA11 LEU 89 HA -0.15 0.17 0.89 -0.75 4.35 4.50 2pleA11 LEU 89 HB2 -0.59 0.02 -0.05 -0.04 1.64 0.98 2pleA11 LEU 89 HB3 -0.26 -0.07 0.07 -0.04 1.64 1.34 2pleA11 LEU 89 HG -0.58 0.09 0.02 -0.04 1.64 1.12 2pleA11 LEU 89 HD13 -1.10 -0.01 -0.08 -0.04 0.93 -0.30 2pleA11 LEU 89 HD23 -0.20 -0.02 -0.10 -0.04 0.89 0.53 2pleA11 TYR 90 H 0.06 0.05 0.21 -0.55 8.29 8.07 2pleA11 TYR 90 HA -0.00 0.24 0.76 -0.75 4.56 4.79 2pleA11 TYR 90 HB2 0.01 0.08 0.04 -0.04 3.06 3.14 2pleA11 TYR 90 HB3 0.04 -0.06 -0.03 -0.04 2.98 2.89 2pleA11 TYR 90 HD2 0.10 0.09 0.03 -0.04 7.15 7.33 2pleA11 TYR 90 HE2 0.07 0.06 0.02 -0.04 6.85 6.95 2pleA11 ARG 91 H -1.39 0.18 0.14 -0.55 8.46 6.84 2pleA11 ARG 91 HA -0.18 0.12 0.38 -0.75 4.34 3.91 2pleA11 ARG 91 HB2 -0.75 -0.03 0.15 -0.04 1.90 1.23 2pleA11 ARG 91 HB3 -0.32 0.04 0.00 -0.04 1.80 1.49 2pleA11 ARG 91 HG2 -0.15 0.00 0.05 -0.04 1.67 1.53 2pleA11 ARG 91 HG3 -0.13 0.03 0.10 -0.04 1.67 1.63 2pleA11 ARG 91 HD2 -0.12 0.03 -0.06 -0.04 3.22 3.04 2pleA11 ARG 91 HD3 -0.19 -0.02 0.04 -0.04 3.22 3.00 2pleA11 LYS 92 H -0.13 -0.08 -0.73 -0.55 8.42 6.92 2pleA11 LYS 92 HA 0.01 0.21 0.62 -0.75 4.32 4.40 2pleA11 LYS 92 HB2 0.13 0.02 0.17 -0.04 1.87 2.15 2pleA11 LYS 92 HB3 0.02 0.08 -0.05 -0.04 1.79 1.80 2pleA11 LYS 92 HG2 0.28 -0.07 -0.10 -0.04 1.46 1.52 2pleA11 LYS 92 HG3 0.23 0.06 -0.03 -0.04 1.46 1.68 2pleA11 LYS 92 HD2 -0.29 -0.16 -0.51 -0.04 1.69 0.68 2pleA11 LYS 92 HD3 -0.18 -0.00 -0.08 -0.04 1.68 1.38 2pleA11 LYS 92 HE2 0.06 0.03 -0.06 -0.04 2.99 2.98 2pleA11 LYS 92 HE3 -0.04 0.07 -0.12 -0.04 2.99 2.86 2pleA11 MET 93 H 0.05 0.44 -0.10 -0.55 8.47 8.31 2pleA11 MET 93 HA 0.17 0.17 0.78 -0.75 4.52 4.88 2pleA11 MET 93 HB2 0.17 -0.02 -0.16 -0.04 2.15 2.10 2pleA11 MET 93 HB3 0.01 -0.24 0.15 -0.04 2.03 1.91 2pleA11 MET 93 HG2 0.19 -0.12 0.05 -0.04 2.63 2.71 2pleA11 MET 93 HG3 0.00 0.15 -0.00 -0.04 2.56 2.67 2pleA11 MET 93 HE3 -0.66 -0.01 -0.03 -0.04 2.10 1.35 2pleA11 LYS 94 H -0.10 0.09 -0.02 -0.55 8.42 7.84 2pleA11 LYS 94 HA -0.09 0.19 0.60 -0.75 4.32 4.27 2pleA11 LYS 94 HB2 -0.11 -0.06 -0.15 -0.04 1.87 1.52 2pleA11 LYS 94 HB3 -0.16 0.10 0.07 -0.04 1.79 1.76 2pleA11 LYS 94 HG2 -0.10 0.07 -0.10 -0.04 1.46 1.29 2pleA11 LYS 94 HG3 -0.03 0.11 0.22 -0.04 1.46 1.72 2pleA11 LYS 94 HD2 -0.03 0.01 -0.15 -0.04 1.69 1.48 2pleA11 LYS 94 HD3 -0.06 -0.04 -0.20 -0.04 1.68 1.34 2pleA11 LYS 94 HE2 -0.08 0.04 -0.05 -0.04 2.99 2.86 2pleA11 LYS 94 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.85 2pleA11 LEU 95 H -0.20 0.13 0.00 -0.55 8.37 7.75 2pleA11 LEU 95 HA -0.25 -0.02 0.27 -0.75 4.35 3.59 2pleA11 LEU 95 HB2 -0.39 0.20 -0.35 -0.04 1.64 1.05 2pleA11 LEU 95 HB3 -0.33 -0.02 0.17 -0.04 1.64 1.42 2pleA11 LEU 95 HG -0.69 0.12 -0.05 -0.04 1.64 0.98 2pleA11 LEU 95 HD13 -0.76 -0.03 -0.01 -0.04 0.93 0.09 2pleA11 LEU 95 HD23 -1.55 -0.03 -0.09 -0.04 0.89 -0.82 2pleA11 ARG 96 H -0.42 -0.19 -0.61 -0.55 8.46 6.69 2pleA11 ARG 96 HA -0.28 0.19 0.45 -0.75 4.34 3.94 2pleA11 ARG 96 HB2 -0.48 -0.17 -0.03 -0.04 1.90 1.17 2pleA11 ARG 96 HB3 -1.05 0.02 -0.08 -0.04 1.80 0.65 2pleA11 ARG 96 HG2 -0.19 -0.02 0.00 -0.04 1.67 1.43 2pleA11 ARG 96 HG3 -0.20 0.06 0.10 -0.04 1.67 1.59 2pleA11 ARG 96 HD2 -0.18 0.14 -0.06 -0.04 3.22 3.08 2pleA11 ARG 96 HD3 -0.15 -0.07 -0.06 -0.04 3.22 2.90 2pleA11 TYR 97 H -0.20 -0.12 -0.69 -0.55 8.29 6.72 2pleA11 TYR 97 HA 0.09 0.30 0.81 -0.75 4.56 5.01 2pleA11 TYR 97 HB2 0.22 -0.26 0.05 -0.04 3.06 3.03 2pleA11 TYR 97 HB3 0.13 0.17 -0.75 -0.04 2.98 2.48 2pleA11 TYR 97 HD2 0.14 0.02 -0.15 -0.04 7.15 7.12 2pleA11 TYR 97 HE2 0.10 -0.04 -0.06 -0.04 6.85 6.82 2pleA11 PRO 98 HA 0.32 0.04 0.48 -0.51 4.44 4.78 2pleA11 PRO 98 HB2 0.07 -0.09 0.18 -0.04 2.28 2.40 2pleA11 PRO 98 HB3 0.05 0.06 0.10 -0.04 2.02 2.18 2pleA11 PRO 98 HG2 0.04 0.03 -0.08 -0.04 2.03 1.98 2pleA11 PRO 98 HG3 -0.01 0.08 -0.02 -0.04 2.03 2.04 2pleA11 PRO 98 HD2 0.07 0.14 -0.04 -0.04 3.68 3.81 2pleA11 PRO 98 HD3 -0.03 0.13 -0.80 -0.04 3.65 2.91 2pleA11 ILE 99 H 0.12 0.07 0.14 -0.55 8.25 8.03 2pleA11 ILE 99 HA 0.06 0.12 0.53 -0.75 4.18 4.14 2pleA11 ILE 99 HB 0.08 -0.00 0.12 -0.04 1.89 2.05 2pleA11 ILE 99 HG12 0.04 0.05 0.02 -0.04 1.49 1.56 2pleA11 ILE 99 HG13 0.04 -0.02 -0.02 -0.04 1.21 1.17 2pleA11 ILE 99 HG23 0.05 -0.02 0.01 -0.04 0.93 0.92 2pleA11 ILE 99 HD13 0.03 -0.02 -0.33 -0.04 0.88 0.52 2pleA11 ASN 100 H 0.05 0.25 0.13 -0.55 8.53 8.41 2pleA11 ASN 100 HA 0.04 -0.02 0.75 -0.75 4.76 4.77 2pleA11 ASN 100 HB2 0.05 0.12 -0.15 -0.04 2.88 2.85 2pleA11 ASN 100 HB3 0.05 0.13 0.09 -0.04 2.79 3.02 2pleA11 ASN 100 HD21 0.03 -0.02 -0.11 -0.04 7.03 6.89 2pleA11 ASN 100 HD22 0.05 0.12 -0.06 -0.04 7.74 7.81 2pleA11 GLU 101 H 0.02 0.05 0.05 -0.55 8.60 8.18 2pleA11 GLU 101 HA 0.02 0.35 0.78 -0.75 4.29 4.69 2pleA11 GLU 101 HB2 0.02 0.01 -0.17 -0.04 2.09 1.92 2pleA11 GLU 101 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 2pleA11 GLU 101 HG2 0.01 -0.03 0.21 -0.04 2.34 2.50 2pleA11 GLU 101 HG3 0.02 0.11 0.17 -0.04 2.34 2.60 2pleA11 GLU 102 H 0.02 -0.00 -0.05 -0.55 8.60 8.02 2pleA11 GLU 102 HA 0.01 0.13 0.45 -0.75 4.29 4.12 2pleA11 GLU 102 HB2 0.01 0.02 -0.03 -0.04 2.09 2.06 2pleA11 GLU 102 HB3 0.01 0.17 0.15 -0.04 1.99 2.28 2pleA11 GLU 102 HG2 0.01 0.13 -0.38 -0.04 2.34 2.06 2pleA11 GLU 102 HG3 0.02 -0.33 -0.12 -0.04 2.34 1.87 2pleA11 ASN 103 H 0.02 0.08 -0.01 -0.55 8.53 8.07 2pleA11 ASN 103 HA 0.01 0.16 0.50 -0.75 4.76 4.68 2pleA11 ASN 103 HB2 0.01 -0.05 -0.08 -0.04 2.88 2.72 2pleA11 ASN 103 HB3 0.01 -0.02 0.11 -0.04 2.79 2.84 2pleA11 ASN 103 HD21 0.01 -0.00 0.04 -0.04 7.03 7.03 2pleA11 ASN 103 HD22 0.01 -0.04 0.01 -0.04 7.74 7.69 2pleA11 SER 104 H 0.02 0.17 0.01 -0.55 8.46 8.12 2pleA11 SER 104 HA 0.02 0.05 0.56 -0.75 4.49 4.37 2pleA11 SER 104 HB2 0.03 0.09 0.07 -0.04 3.95 4.09 2pleA11 SER 104 HB3 0.03 0.07 0.17 -0.04 3.93 4.16 2pleA11 SER 105 H 0.01 0.29 0.19 -0.55 8.46 8.40 2pleA11 SER 105 HA -0.00 0.16 0.37 -0.75 4.49 4.26 2pleA11 SER 105 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2pleA11 SER 105 HB3 0.00 0.12 -0.21 -0.04 3.93 3.80