============================================================================= 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 -10.597 8.039 -3.903 -99.200 -91.000 TRP 11 1.040 -3.516 8.200 1.742 -99.200 -91.000 TRP6 11 1.020 -4.448 5.994 1.857 -99.200 -91.000 TYR 12 0.840 -4.831 8.790 -3.543 -99.200 -91.000 HIS 13 0.900 2.598 8.852 -3.926 -99.200 -91.000 HIS 23 0.900 14.683 2.874 -12.105 -99.200 -91.000 PHE 34 1.000 2.134 3.103 6.082 -99.200 -91.000 TYR 45 0.840 -8.633 1.608 -5.792 -99.200 -91.000 PHE 49 1.000 2.937 -3.211 1.523 -99.200 -91.000 HIS 57 0.900 6.076 -1.387 -5.788 -99.200 -91.000 PHE 74 1.000 -11.227 -2.663 -0.178 -99.200 -91.000 TYR 83 0.840 -9.220 -3.201 8.763 -99.200 -91.000 TYR 84 0.840 -5.793 -4.523 6.088 -99.200 -91.000 HIS 87 0.900 -6.519 -5.906 13.158 -99.200 -91.000 TYR 90 0.840 2.543 -10.951 1.126 -99.200 -91.000 TYR 97 0.840 9.163 -1.276 7.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pleA14 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.61 2pleA14 GLY 1 HA3 0.01 -0.05 0.11 -0.51 4.01 3.57 2pleA14 SER 2 H 0.01 0.15 0.08 -0.55 8.46 8.15 2pleA14 SER 2 HA 0.03 0.05 0.52 -0.75 4.49 4.34 2pleA14 SER 2 HB2 0.02 0.04 0.06 -0.04 3.95 4.04 2pleA14 SER 2 HB3 0.01 -0.06 0.11 -0.04 3.93 3.95 2pleA14 PRO 3 HA 0.03 0.07 0.44 -0.51 4.44 4.47 2pleA14 PRO 3 HB2 0.06 0.11 -0.01 -0.04 2.28 2.40 2pleA14 PRO 3 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 2pleA14 PRO 3 HG2 0.09 0.07 0.03 -0.04 2.03 2.17 2pleA14 PRO 3 HG3 0.07 -0.01 0.03 -0.04 2.03 2.08 2pleA14 PRO 3 HD2 0.04 0.04 0.18 -0.04 3.68 3.91 2pleA14 PRO 3 HD3 0.04 0.23 0.26 -0.04 3.65 4.14 2pleA14 GLY 4 H 0.02 0.02 0.13 -0.55 8.43 8.05 2pleA14 GLY 4 HA2 0.03 0.22 0.91 -0.51 4.01 4.66 2pleA14 GLY 4 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 2pleA14 ILE 5 H -0.02 0.02 0.17 -0.55 8.25 7.88 2pleA14 ILE 5 HA -0.08 0.04 0.67 -0.75 4.18 4.06 2pleA14 ILE 5 HB -0.13 -0.01 0.21 -0.04 1.89 1.93 2pleA14 ILE 5 HG12 -0.11 0.03 0.04 -0.04 1.49 1.41 2pleA14 ILE 5 HG13 -0.06 -0.07 0.02 -0.04 1.21 1.06 2pleA14 ILE 5 HG23 -0.56 -0.01 -0.04 -0.04 0.93 0.28 2pleA14 ILE 5 HD13 -0.06 0.01 0.05 -0.04 0.88 0.84 2pleA14 HIS 6 H 0.20 0.09 0.18 -0.55 8.41 8.33 2pleA14 HIS 6 HA 0.06 -0.04 0.32 -0.75 4.63 4.22 2pleA14 HIS 6 HB2 0.07 0.23 -0.04 -0.04 3.26 3.48 2pleA14 HIS 6 HB3 0.04 -0.07 0.10 -0.04 3.20 3.23 2pleA14 HIS 6 HD2 -0.06 0.03 -0.08 -0.04 6.97 6.82 2pleA14 HIS 6 HE1 -0.09 0.00 0.01 -0.04 7.75 7.63 2pleA14 GLU 7 H 0.46 0.12 0.05 -0.55 8.60 8.68 2pleA14 GLU 7 HA 0.19 0.24 0.79 -0.75 4.29 4.76 2pleA14 GLU 7 HB2 0.52 -0.07 0.11 -0.04 2.09 2.61 2pleA14 GLU 7 HB3 0.21 0.03 0.17 -0.04 1.99 2.36 2pleA14 GLU 7 HG2 0.15 0.21 -0.27 -0.04 2.34 2.39 2pleA14 GLU 7 HG3 0.21 -0.12 -0.22 -0.04 2.34 2.17 2pleA14 SER 8 H 0.25 0.14 -0.17 -0.55 8.46 8.14 2pleA14 SER 8 HA 0.12 0.02 0.31 -0.75 4.49 4.19 2pleA14 SER 8 HB2 0.09 0.00 -0.23 -0.04 3.95 3.77 2pleA14 SER 8 HB3 0.09 0.21 -0.03 -0.04 3.93 4.15 2pleA14 LYS 9 H -0.04 0.14 0.09 -0.55 8.42 8.04 2pleA14 LYS 9 HA -0.74 0.12 0.62 -0.75 4.32 3.57 2pleA14 LYS 9 HB2 -0.10 0.03 0.23 -0.04 1.87 1.98 2pleA14 LYS 9 HB3 -0.27 0.04 0.08 -0.04 1.79 1.60 2pleA14 LYS 9 HG2 -0.11 0.01 0.03 -0.04 1.46 1.35 2pleA14 LYS 9 HG3 -0.15 -0.08 -0.01 -0.04 1.46 1.18 2pleA14 LYS 9 HD2 -0.01 -0.01 0.07 -0.04 1.69 1.70 2pleA14 LYS 9 HD3 -0.03 0.02 0.13 -0.04 1.68 1.76 2pleA14 LYS 9 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 2pleA14 LYS 9 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 2pleA14 GLU 10 H -0.09 0.13 0.21 -0.55 8.60 8.31 2pleA14 GLU 10 HA 0.04 0.22 0.90 -0.75 4.29 4.69 2pleA14 GLU 10 HB2 0.12 0.05 -0.10 -0.04 2.09 2.12 2pleA14 GLU 10 HB3 0.39 -0.01 0.06 -0.04 1.99 2.39 2pleA14 GLU 10 HG2 0.11 -0.03 -0.12 -0.04 2.34 2.27 2pleA14 GLU 10 HG3 0.08 0.01 0.12 -0.04 2.34 2.51 2pleA14 TRP 11 H 0.01 -0.18 0.23 -0.55 7.97 7.48 2pleA14 TRP 11 HA -0.18 0.26 0.83 -0.75 4.62 4.78 2pleA14 TRP 11 HB2 -0.07 -0.01 0.07 -0.04 3.23 3.17 2pleA14 TRP 11 HB3 -0.05 0.11 -0.07 -0.04 3.23 3.18 2pleA14 TRP 11 HD1 -0.00 -0.09 0.08 -0.04 7.22 7.16 2pleA14 TRP 11 HE1 0.16 0.00 0.05 -0.04 10.20 10.37 2pleA14 TRP 11 HE3 0.08 0.02 -0.10 -0.04 7.59 7.55 2pleA14 TRP 11 HZ2 -0.03 -0.08 -0.03 -0.04 7.44 7.26 2pleA14 TRP 11 HZ3 0.05 0.01 -0.03 -0.04 7.13 7.12 2pleA14 TRP 11 HH2 -0.07 0.06 -0.07 -0.04 7.19 7.07 2pleA14 TYR 12 H -1.04 -0.09 0.20 -0.55 8.29 6.81 2pleA14 TYR 12 HA -0.65 0.28 0.72 -0.75 4.56 4.16 2pleA14 TYR 12 HB2 -0.68 0.05 -0.12 -0.04 3.06 2.27 2pleA14 TYR 12 HB3 -1.64 -0.03 -0.00 -0.04 2.98 1.26 2pleA14 TYR 12 HD2 -0.83 0.06 -0.22 -0.04 7.15 6.12 2pleA14 TYR 12 HE2 -0.10 0.00 -0.14 -0.04 6.85 6.57 2pleA14 HIS 13 H -0.30 0.44 0.23 -0.55 8.41 8.24 2pleA14 HIS 13 HA -0.26 0.20 0.75 -0.75 4.63 4.56 2pleA14 HIS 13 HB2 -0.09 -0.06 0.05 -0.04 3.26 3.12 2pleA14 HIS 13 HB3 -0.10 -0.04 0.06 -0.04 3.20 3.08 2pleA14 HIS 13 HD2 -0.10 0.02 0.04 -0.04 6.97 6.89 2pleA14 HIS 13 HE1 -0.07 0.06 -0.20 -0.04 7.75 7.49 2pleA14 ALA 14 H 0.03 0.19 0.02 -0.55 8.40 8.09 2pleA14 ALA 14 HA 0.06 0.12 0.67 -0.75 4.34 4.43 2pleA14 ALA 14 HB3 0.11 0.02 -0.03 -0.04 1.41 1.47 2pleA14 SER 15 H 0.02 0.08 -0.06 -0.55 8.46 7.97 2pleA14 SER 15 HA 0.01 0.16 0.53 -0.75 4.49 4.44 2pleA14 SER 15 HB2 -0.00 -0.11 -0.08 -0.04 3.95 3.72 2pleA14 SER 15 HB3 -0.01 0.00 0.21 -0.04 3.93 4.09 2pleA14 LEU 16 H 0.00 0.30 0.10 -0.55 8.37 8.22 2pleA14 LEU 16 HA -0.01 0.18 0.73 -0.75 4.35 4.49 2pleA14 LEU 16 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.47 2pleA14 LEU 16 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 2pleA14 LEU 16 HG -0.03 0.13 0.11 -0.04 1.64 1.81 2pleA14 LEU 16 HD13 -0.06 -0.02 -0.32 -0.04 0.93 0.49 2pleA14 LEU 16 HD23 -0.03 -0.02 -0.21 -0.04 0.89 0.59 2pleA14 THR 17 H -0.01 0.05 0.15 -0.55 8.28 7.92 2pleA14 THR 17 HA -0.01 0.28 0.70 -0.75 4.39 4.61 2pleA14 THR 17 HB -0.01 0.11 0.07 -0.04 4.32 4.45 2pleA14 THR 17 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.11 2pleA14 ARG 18 H -0.01 0.23 0.09 -0.55 8.46 8.22 2pleA14 ARG 18 HA 0.01 0.16 0.59 -0.75 4.34 4.34 2pleA14 ARG 18 HB2 -0.00 0.01 0.16 -0.04 1.90 2.02 2pleA14 ARG 18 HB3 -0.00 0.05 0.26 -0.04 1.80 2.06 2pleA14 ARG 18 HG2 0.01 0.01 0.07 -0.04 1.67 1.71 2pleA14 ARG 18 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 2pleA14 ARG 18 HD2 -0.00 0.01 0.07 -0.04 3.22 3.26 2pleA14 ARG 18 HD3 -0.00 0.03 0.03 -0.04 3.22 3.23 2pleA14 ALA 19 H 0.01 0.17 -0.46 -0.55 8.40 7.57 2pleA14 ALA 19 HA 0.01 0.11 0.38 -0.75 4.34 4.08 2pleA14 ALA 19 HB3 -0.04 0.05 -0.05 -0.04 1.41 1.33 2pleA14 GLN 20 H -0.01 0.05 0.00 -0.55 8.47 7.97 2pleA14 GLN 20 HA 0.01 0.16 0.44 -0.75 4.36 4.22 2pleA14 GLN 20 HB2 -0.00 -0.20 0.16 -0.04 2.15 2.07 2pleA14 GLN 20 HB3 0.01 0.13 0.07 -0.04 2.02 2.19 2pleA14 GLN 20 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.28 2pleA14 GLN 20 HG3 -0.02 0.03 0.06 -0.04 2.39 2.41 2pleA14 GLN 20 HE21 -0.12 -0.03 -0.06 -0.04 6.97 6.73 2pleA14 GLN 20 HE22 -0.03 0.07 -0.02 -0.04 7.69 7.68 2pleA14 ALA 21 H 0.04 0.01 -0.35 -0.55 8.40 7.55 2pleA14 ALA 21 HA 0.01 0.12 0.36 -0.75 4.34 4.08 2pleA14 ALA 21 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 2pleA14 GLU 22 H 0.14 0.16 -0.26 -0.55 8.60 8.10 2pleA14 GLU 22 HA 0.17 0.08 0.43 -0.75 4.29 4.22 2pleA14 GLU 22 HB2 0.06 0.10 0.11 -0.04 2.09 2.32 2pleA14 GLU 22 HB3 0.04 0.06 -0.03 -0.04 1.99 2.01 2pleA14 GLU 22 HG2 -0.11 -0.09 -0.03 -0.04 2.34 2.07 2pleA14 GLU 22 HG3 -0.10 0.03 0.02 -0.04 2.34 2.25 2pleA14 HIS 23 H 0.17 0.19 -0.29 -0.55 8.41 7.94 2pleA14 HIS 23 HA 0.00 0.08 0.41 -0.75 4.63 4.37 2pleA14 HIS 23 HB2 0.00 -0.04 0.14 -0.04 3.26 3.32 2pleA14 HIS 23 HB3 -0.00 0.04 -0.03 -0.04 3.20 3.16 2pleA14 HIS 23 HD2 -0.00 -0.02 -0.08 -0.04 6.97 6.82 2pleA14 HIS 23 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2pleA14 MET 24 H 0.09 0.26 -0.55 -0.55 8.47 7.72 2pleA14 MET 24 HA -0.00 0.09 0.54 -0.75 4.52 4.39 2pleA14 MET 24 HB2 -0.01 0.08 0.16 -0.04 2.15 2.34 2pleA14 MET 24 HB3 -0.05 -0.01 -0.00 -0.04 2.03 1.93 2pleA14 MET 24 HG2 0.03 -0.04 -0.02 -0.04 2.63 2.55 2pleA14 MET 24 HG3 -0.01 -0.09 -0.06 -0.04 2.56 2.35 2pleA14 MET 24 HE3 -0.01 -0.03 -0.03 -0.04 2.10 1.99 2pleA14 LEU 25 H 0.05 0.36 -0.02 -0.55 8.37 8.22 2pleA14 LEU 25 HA 0.01 0.06 0.38 -0.75 4.35 4.04 2pleA14 LEU 25 HB2 0.12 -0.00 0.14 -0.04 1.64 1.86 2pleA14 LEU 25 HB3 0.07 0.05 -0.03 -0.04 1.64 1.68 2pleA14 LEU 25 HG 0.05 -0.04 -0.00 -0.04 1.64 1.61 2pleA14 LEU 25 HD13 0.22 0.01 -0.14 -0.04 0.93 0.97 2pleA14 LEU 25 HD23 0.04 0.03 -0.04 -0.04 0.89 0.87 2pleA14 MET 26 H 0.00 0.28 -0.43 -0.55 8.47 7.78 2pleA14 MET 26 HA -0.03 0.04 0.31 -0.75 4.52 4.09 2pleA14 MET 26 HB2 -0.10 0.05 0.09 -0.04 2.15 2.15 2pleA14 MET 26 HB3 -0.13 -0.01 -0.11 -0.04 2.03 1.74 2pleA14 MET 26 HG2 -0.03 0.00 -0.03 -0.04 2.63 2.53 2pleA14 MET 26 HG3 -0.03 -0.01 -0.04 -0.04 2.56 2.44 2pleA14 MET 26 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.98 2pleA14 ARG 27 H -0.06 0.26 -0.39 -0.55 8.46 7.71 2pleA14 ARG 27 HA -0.06 -0.02 0.35 -0.75 4.34 3.85 2pleA14 ARG 27 HB2 -0.04 0.16 0.16 -0.04 1.90 2.14 2pleA14 ARG 27 HB3 -0.04 -0.06 0.00 -0.04 1.80 1.66 2pleA14 ARG 27 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.56 2pleA14 ARG 27 HG3 -0.06 -0.04 0.05 -0.04 1.67 1.59 2pleA14 ARG 27 HD2 -0.12 0.07 0.10 -0.04 3.22 3.23 2pleA14 ARG 27 HD3 -0.11 -0.06 0.07 -0.04 3.22 3.07 2pleA14 VAL 28 H -0.03 0.24 -0.66 -0.55 8.24 7.24 2pleA14 VAL 28 HA -0.02 0.09 0.66 -0.75 4.13 4.10 2pleA14 VAL 28 HB -0.01 -0.00 0.13 -0.04 2.12 2.20 2pleA14 VAL 28 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 2pleA14 VAL 28 HG23 -0.02 -0.03 0.02 -0.04 0.95 0.88 2pleA14 PRO 29 HA -0.02 0.12 0.40 -0.51 4.44 4.43 2pleA14 PRO 29 HB2 -0.01 -0.04 0.23 -0.04 2.28 2.41 2pleA14 PRO 29 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2pleA14 PRO 29 HG2 -0.01 -0.02 0.04 -0.04 2.03 1.99 2pleA14 PRO 29 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2pleA14 PRO 29 HD2 -0.01 0.02 0.13 -0.04 3.68 3.78 2pleA14 PRO 29 HD3 -0.02 0.48 0.38 -0.04 3.65 4.45 2pleA14 ARG 30 H -0.02 0.39 -0.88 -0.55 8.46 7.39 2pleA14 ARG 30 HA -0.02 0.15 0.84 -0.75 4.34 4.56 2pleA14 ARG 30 HB2 -0.02 -0.04 -0.03 -0.04 1.90 1.77 2pleA14 ARG 30 HB3 -0.02 0.08 -0.07 -0.04 1.80 1.74 2pleA14 ARG 30 HG2 -0.00 -0.02 -0.07 -0.04 1.67 1.53 2pleA14 ARG 30 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.62 2pleA14 ARG 30 HD2 -0.01 0.20 -0.84 -0.04 3.22 2.53 2pleA14 ARG 30 HD3 -0.01 -0.04 -0.25 -0.04 3.22 2.87 2pleA14 ASP 31 H -0.04 0.17 -0.08 -0.55 8.40 7.91 2pleA14 ASP 31 HA -0.10 0.07 0.38 -0.75 4.63 4.23 2pleA14 ASP 31 HB2 -0.04 0.01 0.13 -0.04 2.71 2.76 2pleA14 ASP 31 HB3 -0.07 -0.08 -0.08 -0.04 2.70 2.43 2pleA14 GLY 32 H -0.30 0.14 0.08 -0.55 8.43 7.80 2pleA14 GLY 32 HA2 -2.12 0.00 0.48 -0.51 4.01 1.86 2pleA14 GLY 32 HA3 -1.11 0.11 0.86 -0.51 4.01 3.36 2pleA14 ALA 33 H -0.19 0.10 0.35 -0.55 8.40 8.10 2pleA14 ALA 33 HA 0.20 0.52 0.73 -0.75 4.34 5.04 2pleA14 ALA 33 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 2pleA14 PHE 34 H 0.35 0.48 0.28 -0.55 8.34 8.89 2pleA14 PHE 34 HA 0.40 0.12 1.08 -0.75 4.62 5.46 2pleA14 PHE 34 HB2 0.30 -0.01 0.13 -0.04 3.15 3.52 2pleA14 PHE 34 HB3 0.14 -0.19 0.08 -0.04 3.06 3.06 2pleA14 PHE 34 HD2 0.20 0.03 -0.04 -0.04 7.28 7.43 2pleA14 PHE 34 HE2 0.09 -0.02 -0.11 -0.04 7.38 7.30 2pleA14 PHE 34 HZ 0.03 -0.01 0.02 -0.04 7.32 7.31 2pleA14 LEU 35 H 0.30 0.25 0.28 -0.55 8.37 8.66 2pleA14 LEU 35 HA -0.02 0.19 0.80 -0.75 4.35 4.57 2pleA14 LEU 35 HB2 0.04 -0.04 0.05 -0.04 1.64 1.65 2pleA14 LEU 35 HB3 0.02 0.08 0.25 -0.04 1.64 1.95 2pleA14 LEU 35 HG -0.15 0.28 -0.16 -0.04 1.64 1.57 2pleA14 LEU 35 HD13 0.03 0.01 -0.36 -0.04 0.93 0.58 2pleA14 LEU 35 HD23 0.09 -0.00 -0.02 -0.04 0.89 0.91 2pleA14 VAL 36 H -0.08 0.55 0.33 -0.55 8.24 8.49 2pleA14 VAL 36 HA -0.05 0.11 1.07 -0.75 4.13 4.51 2pleA14 VAL 36 HB -0.36 0.00 0.19 -0.04 2.12 1.92 2pleA14 VAL 36 HG13 0.11 0.05 0.01 -0.04 0.97 1.09 2pleA14 VAL 36 HG23 -0.52 0.06 -0.27 -0.04 0.95 0.18 2pleA14 ARG 37 H -0.11 0.56 0.33 -0.55 8.46 8.68 2pleA14 ARG 37 HA -0.03 0.04 0.67 -0.75 4.34 4.26 2pleA14 ARG 37 HB2 -0.00 -0.05 0.04 -0.04 1.90 1.85 2pleA14 ARG 37 HB3 0.01 0.11 -0.09 -0.04 1.80 1.78 2pleA14 ARG 37 HG2 -0.09 0.00 -0.73 -0.04 1.67 0.81 2pleA14 ARG 37 HG3 -0.06 -0.01 -0.35 -0.04 1.67 1.21 2pleA14 ARG 37 HD2 -0.19 -0.01 -0.60 -0.04 3.22 2.38 2pleA14 ARG 37 HD3 -0.27 0.05 -0.31 -0.04 3.22 2.65 2pleA14 LYS 38 H 0.03 0.22 0.21 -0.55 8.42 8.32 2pleA14 LYS 38 HA 0.08 0.04 1.03 -0.75 4.32 4.72 2pleA14 LYS 38 HB2 0.07 -0.05 0.19 -0.04 1.87 2.03 2pleA14 LYS 38 HB3 0.09 0.08 0.12 -0.04 1.79 2.03 2pleA14 LYS 38 HG2 0.02 -0.04 -0.81 -0.04 1.46 0.58 2pleA14 LYS 38 HG3 0.18 0.05 -0.20 -0.04 1.46 1.45 2pleA14 LYS 38 HD2 -0.05 -0.03 -0.09 -0.04 1.69 1.49 2pleA14 LYS 38 HD3 0.08 0.06 0.01 -0.04 1.68 1.79 2pleA14 LYS 38 HE2 -0.30 0.01 0.02 -0.04 2.99 2.68 2pleA14 LYS 38 HE3 -0.50 0.02 -0.08 -0.04 2.99 2.38 2pleA14 ARG 39 H 0.00 0.18 0.05 -0.55 8.46 8.15 2pleA14 ARG 39 HA -0.00 0.09 0.43 -0.75 4.34 4.09 2pleA14 ARG 39 HB2 -0.04 0.13 -0.02 -0.04 1.90 1.93 2pleA14 ARG 39 HB3 -0.02 -0.13 0.08 -0.04 1.80 1.69 2pleA14 ARG 39 HG2 -0.01 -0.05 -0.21 -0.04 1.67 1.36 2pleA14 ARG 39 HG3 -0.02 0.08 -0.06 -0.04 1.67 1.63 2pleA14 ARG 39 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.13 2pleA14 ARG 39 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.11 2pleA14 ASN 40 H -0.01 0.11 0.05 -0.55 8.53 8.13 2pleA14 ASN 40 HA -0.00 0.18 0.56 -0.75 4.76 4.74 2pleA14 ASN 40 HB2 -0.01 -0.07 0.13 -0.04 2.88 2.90 2pleA14 ASN 40 HB3 -0.01 0.02 0.21 -0.04 2.79 2.96 2pleA14 ASN 40 HD21 -0.01 -0.01 0.08 -0.04 7.03 7.06 2pleA14 ASN 40 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 2pleA14 GLU 41 H -0.03 0.35 -0.85 -0.55 8.60 7.53 2pleA14 GLU 41 HA -0.03 0.14 0.48 -0.75 4.29 4.13 2pleA14 GLU 41 HB2 -0.04 -0.10 -0.35 -0.04 2.09 1.55 2pleA14 GLU 41 HB3 -0.06 -0.15 -0.11 -0.04 1.99 1.62 2pleA14 GLU 41 HG2 -0.02 0.25 0.32 -0.04 2.34 2.85 2pleA14 GLU 41 HG3 -0.03 -0.05 -0.03 -0.04 2.34 2.19 2pleA14 PRO 42 HA -0.05 0.14 0.50 -0.51 4.44 4.53 2pleA14 PRO 42 HB2 -0.01 0.04 0.12 -0.04 2.28 2.40 2pleA14 PRO 42 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2pleA14 PRO 42 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.02 2pleA14 PRO 42 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2pleA14 PRO 42 HD2 -0.03 0.11 0.15 -0.04 3.68 3.87 2pleA14 PRO 42 HD3 -0.02 0.16 0.13 -0.04 3.65 3.88 2pleA14 ASN 43 H -0.11 0.03 -0.73 -0.55 8.53 7.17 2pleA14 ASN 43 HA -0.13 0.22 0.73 -0.75 4.76 4.83 2pleA14 ASN 43 HB2 -0.07 -0.07 0.02 -0.04 2.88 2.72 2pleA14 ASN 43 HB3 -0.08 0.00 0.16 -0.04 2.79 2.83 2pleA14 ASN 43 HD21 -0.05 0.01 0.07 -0.04 7.03 7.02 2pleA14 ASN 43 HD22 -0.04 0.01 -0.03 -0.04 7.74 7.64 2pleA14 SER 44 H -0.47 0.24 -0.44 -0.55 8.46 7.25 2pleA14 SER 44 HA -0.42 -0.00 0.11 -0.75 4.49 3.42 2pleA14 SER 44 HB2 -0.12 0.17 0.20 -0.04 3.95 4.15 2pleA14 SER 44 HB3 -0.12 -0.01 0.45 -0.04 3.93 4.21 2pleA14 TYR 45 H -0.09 0.43 0.18 -0.55 8.29 8.26 2pleA14 TYR 45 HA -0.06 0.06 0.94 -0.75 4.56 4.75 2pleA14 TYR 45 HB2 -0.04 -0.03 0.12 -0.04 3.06 3.07 2pleA14 TYR 45 HB3 -0.13 0.13 0.37 -0.04 2.98 3.32 2pleA14 TYR 45 HD2 -0.02 0.01 0.01 -0.04 7.15 7.11 2pleA14 TYR 45 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.73 2pleA14 ALA 46 H 0.07 0.53 0.35 -0.55 8.40 8.80 2pleA14 ALA 46 HA -0.01 0.17 0.95 -0.75 4.34 4.70 2pleA14 ALA 46 HB3 -0.04 -0.01 -0.15 -0.04 1.41 1.17 2pleA14 ILE 47 H -0.13 0.11 0.25 -0.55 8.25 7.93 2pleA14 ILE 47 HA -0.12 0.08 0.81 -0.75 4.18 4.19 2pleA14 ILE 47 HB -0.21 0.11 0.08 -0.04 1.89 1.83 2pleA14 ILE 47 HG12 0.09 0.22 0.27 -0.04 1.49 2.03 2pleA14 ILE 47 HG13 -0.01 0.17 0.14 -0.04 1.21 1.47 2pleA14 ILE 47 HG23 -0.82 -0.01 -0.09 -0.04 0.93 -0.02 2pleA14 ILE 47 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.91 2pleA14 SER 48 H -0.15 0.56 0.06 -0.55 8.46 8.39 2pleA14 SER 48 HA -0.27 0.02 0.78 -0.75 4.49 4.27 2pleA14 SER 48 HB2 -0.21 0.06 -0.04 -0.04 3.95 3.72 2pleA14 SER 48 HB3 -0.43 -0.04 -0.28 -0.04 3.93 3.13 2pleA14 PHE 49 H 0.04 0.19 -0.27 -0.55 8.34 7.74 2pleA14 PHE 49 HA 0.17 0.22 0.92 -0.75 4.62 5.18 2pleA14 PHE 49 HB2 0.12 -0.05 0.20 -0.04 3.15 3.39 2pleA14 PHE 49 HB3 0.17 -0.06 0.06 -0.04 3.06 3.18 2pleA14 PHE 49 HD2 0.14 0.02 0.03 -0.04 7.28 7.43 2pleA14 PHE 49 HE2 0.12 0.03 -0.04 -0.04 7.38 7.45 2pleA14 PHE 49 HZ 0.11 0.04 -0.09 -0.04 7.32 7.35 2pleA14 ARG 50 H 0.24 0.23 0.23 -0.55 8.46 8.62 2pleA14 ARG 50 HA 0.08 0.26 1.11 -0.75 4.34 5.04 2pleA14 ARG 50 HB2 0.02 0.14 0.36 -0.04 1.90 2.39 2pleA14 ARG 50 HB3 -0.09 -0.12 0.27 -0.04 1.80 1.83 2pleA14 ARG 50 HG2 0.07 -0.00 0.03 -0.04 1.67 1.73 2pleA14 ARG 50 HG3 0.04 -0.00 -0.03 -0.04 1.67 1.64 2pleA14 ARG 50 HD2 0.00 0.12 0.04 -0.04 3.22 3.34 2pleA14 ARG 50 HD3 -0.03 0.29 0.03 -0.04 3.22 3.47 2pleA14 ALA 51 H 0.05 0.32 -0.09 -0.55 8.40 8.13 2pleA14 ALA 51 HA -0.02 0.16 0.64 -0.75 4.34 4.37 2pleA14 ALA 51 HB3 0.09 0.02 -0.10 -0.04 1.41 1.37 2pleA14 GLU 52 H 0.04 0.13 0.04 -0.55 8.60 8.26 2pleA14 GLU 52 HA -0.03 0.07 0.41 -0.75 4.29 3.99 2pleA14 GLU 52 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 2pleA14 GLU 52 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 2pleA14 GLU 52 HG2 0.04 0.04 0.05 -0.04 2.34 2.44 2pleA14 GLU 52 HG3 0.07 -0.03 0.10 -0.04 2.34 2.44 2pleA14 GLY 53 H -0.02 0.31 0.33 -0.55 8.43 8.50 2pleA14 GLY 53 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2pleA14 GLY 53 HA3 -0.00 0.07 0.50 -0.51 4.01 4.06 2pleA14 LYS 54 H 0.00 0.36 -0.33 -0.55 8.42 7.90 2pleA14 LYS 54 HA 0.01 0.21 0.66 -0.75 4.32 4.44 2pleA14 LYS 54 HB2 0.04 -0.17 -0.24 -0.04 1.87 1.46 2pleA14 LYS 54 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 2pleA14 LYS 54 HG2 0.02 0.14 -0.22 -0.04 1.46 1.36 2pleA14 LYS 54 HG3 0.02 0.11 -0.99 -0.04 1.46 0.56 2pleA14 LYS 54 HD2 0.03 0.04 -0.14 -0.04 1.69 1.59 2pleA14 LYS 54 HD3 0.05 -0.10 -0.14 -0.04 1.68 1.45 2pleA14 LYS 54 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2pleA14 LYS 54 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2pleA14 ILE 55 H 0.01 0.23 0.09 -0.55 8.25 8.03 2pleA14 ILE 55 HA 0.08 0.25 0.88 -0.75 4.18 4.64 2pleA14 ILE 55 HB -0.11 -0.05 0.11 -0.04 1.89 1.79 2pleA14 ILE 55 HG12 0.00 -0.16 -0.86 -0.04 1.49 0.43 2pleA14 ILE 55 HG13 -0.00 0.00 -0.13 -0.04 1.21 1.04 2pleA14 ILE 55 HG23 -0.08 0.05 -0.01 -0.04 0.93 0.84 2pleA14 ILE 55 HD13 0.06 0.04 0.08 -0.04 0.88 1.01 2pleA14 LYS 56 H 0.20 0.34 0.00 -0.55 8.42 8.42 2pleA14 LYS 56 HA 0.02 0.22 1.00 -0.75 4.32 4.81 2pleA14 LYS 56 HB2 0.34 -0.10 0.09 -0.04 1.87 2.17 2pleA14 LYS 56 HB3 0.29 0.06 0.14 -0.04 1.79 2.23 2pleA14 LYS 56 HG2 0.12 -0.05 -0.23 -0.04 1.46 1.26 2pleA14 LYS 56 HG3 0.19 -0.04 -0.02 -0.04 1.46 1.55 2pleA14 LYS 56 HD2 0.00 0.07 0.09 -0.04 1.69 1.81 2pleA14 LYS 56 HD3 0.03 0.12 0.07 -0.04 1.68 1.87 2pleA14 LYS 56 HE2 0.18 -0.06 0.00 -0.04 2.99 3.07 2pleA14 LYS 56 HE3 0.07 0.02 0.02 -0.04 2.99 3.06 2pleA14 HIS 57 H -0.10 0.17 -0.01 -0.55 8.41 7.93 2pleA14 HIS 57 HA -0.32 -0.05 0.36 -0.75 4.63 3.86 2pleA14 HIS 57 HB2 -0.09 -0.03 0.06 -0.04 3.26 3.17 2pleA14 HIS 57 HB3 -0.12 0.04 0.19 -0.04 3.20 3.27 2pleA14 HIS 57 HD2 -0.05 -0.18 -0.09 -0.04 6.97 6.61 2pleA14 HIS 57 HE1 -0.01 -0.17 -0.42 -0.04 7.75 7.10 2pleA14 CYS 58 H -0.20 0.27 0.15 -0.55 8.50 8.18 2pleA14 CYS 58 HA -0.11 0.13 0.65 -0.75 4.58 4.49 2pleA14 CYS 58 HB2 -0.23 0.11 -0.16 -0.04 2.97 2.65 2pleA14 CYS 58 HB3 -0.34 -0.09 -0.02 -0.04 2.97 2.47 2pleA14 ARG 59 H -0.03 0.19 0.09 -0.55 8.46 8.16 2pleA14 ARG 59 HA -0.00 0.11 1.01 -0.75 4.34 4.70 2pleA14 ARG 59 HB2 -0.00 -0.10 0.09 -0.04 1.90 1.84 2pleA14 ARG 59 HB3 0.00 0.01 0.18 -0.04 1.80 1.95 2pleA14 ARG 59 HG2 -0.00 0.43 0.21 -0.04 1.67 2.27 2pleA14 ARG 59 HG3 -0.01 -0.13 0.03 -0.04 1.67 1.53 2pleA14 ARG 59 HD2 0.00 -0.06 -0.08 -0.04 3.22 3.04 2pleA14 ARG 59 HD3 -0.01 0.19 -0.12 -0.04 3.22 3.24 2pleA14 VAL 60 H 0.06 0.14 0.00 -0.55 8.24 7.90 2pleA14 VAL 60 HA 0.10 0.23 0.68 -0.75 4.13 4.40 2pleA14 VAL 60 HB 0.14 -0.02 0.03 -0.04 2.12 2.23 2pleA14 VAL 60 HG13 0.31 -0.02 -0.05 -0.04 0.97 1.17 2pleA14 VAL 60 HG23 0.29 0.04 0.13 -0.04 0.95 1.37 2pleA14 GLN 61 H 0.12 0.43 0.31 -0.55 8.47 8.78 2pleA14 GLN 61 HA -0.02 0.22 1.02 -0.75 4.36 4.83 2pleA14 GLN 61 HB2 0.05 0.04 0.08 -0.04 2.15 2.27 2pleA14 GLN 61 HB3 0.01 -0.05 0.13 -0.04 2.02 2.06 2pleA14 GLN 61 HG2 0.00 0.09 -0.16 -0.04 2.40 2.29 2pleA14 GLN 61 HG3 0.03 0.04 -0.08 -0.04 2.39 2.34 2pleA14 GLN 61 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.91 2pleA14 GLN 61 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 2pleA14 GLN 62 H -0.03 0.31 0.21 -0.55 8.47 8.41 2pleA14 GLN 62 HA -0.04 -0.25 0.97 -0.75 4.36 4.29 2pleA14 GLN 62 HB2 -0.11 -0.07 -0.28 -0.04 2.15 1.66 2pleA14 GLN 62 HB3 -0.10 0.11 -0.05 -0.04 2.02 1.95 2pleA14 GLN 62 HG2 -0.07 0.43 -0.01 -0.04 2.40 2.72 2pleA14 GLN 62 HG3 -0.08 -0.14 -0.10 -0.04 2.39 2.03 2pleA14 GLN 62 HE21 -0.05 -0.07 -0.05 -0.04 6.97 6.76 2pleA14 GLN 62 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 2pleA14 GLU 63 H -0.05 0.06 0.11 -0.55 8.60 8.18 2pleA14 GLU 63 HA -0.02 0.14 0.58 -0.75 4.29 4.24 2pleA14 GLU 63 HB2 -0.03 -0.02 -0.12 -0.04 2.09 1.88 2pleA14 GLU 63 HB3 -0.03 -0.27 0.02 -0.04 1.99 1.67 2pleA14 GLU 63 HG2 -0.01 0.02 0.08 -0.04 2.34 2.40 2pleA14 GLU 63 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 2pleA14 GLY 64 H -0.02 0.09 0.14 -0.55 8.43 8.10 2pleA14 GLY 64 HA2 -0.03 0.16 0.45 -0.51 4.01 4.08 2pleA14 GLY 64 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.80 2pleA14 GLN 65 H -0.03 -0.12 -0.22 -0.55 8.47 7.56 2pleA14 GLN 65 HA -0.02 0.20 0.75 -0.75 4.36 4.53 2pleA14 GLN 65 HB2 -0.03 -0.10 0.06 -0.04 2.15 2.04 2pleA14 GLN 65 HB3 -0.02 0.04 0.02 -0.04 2.02 2.01 2pleA14 GLN 65 HG2 -0.02 0.07 -0.12 -0.04 2.40 2.29 2pleA14 GLN 65 HG3 -0.02 -0.11 0.02 -0.04 2.39 2.24 2pleA14 GLN 65 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2pleA14 GLN 65 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 2pleA14 THR 66 H -0.05 -0.10 -0.09 -0.55 8.28 7.49 2pleA14 THR 66 HA -0.08 0.29 0.79 -0.75 4.39 4.63 2pleA14 THR 66 HB -0.11 -0.01 0.13 -0.04 4.32 4.30 2pleA14 THR 66 HG23 -0.12 0.08 0.06 -0.04 1.22 1.20 2pleA14 VAL 67 H -0.26 0.27 0.21 -0.55 8.24 7.91 2pleA14 VAL 67 HA -0.13 -0.01 1.09 -0.75 4.13 4.33 2pleA14 VAL 67 HB -0.28 0.07 -0.10 -0.04 2.12 1.77 2pleA14 VAL 67 HG13 -1.75 0.01 -0.12 -0.04 0.97 -0.93 2pleA14 VAL 67 HG23 0.04 -0.00 0.04 -0.04 0.95 0.99 2pleA14 MET 68 H 0.02 0.50 0.06 -0.55 8.47 8.51 2pleA14 MET 68 HA 0.15 0.16 0.97 -0.75 4.52 5.04 2pleA14 MET 68 HB2 0.05 -0.11 -0.18 -0.04 2.15 1.87 2pleA14 MET 68 HB3 0.10 0.07 -0.15 -0.04 2.03 2.01 2pleA14 MET 68 HG2 0.10 0.14 -0.49 -0.04 2.63 2.34 2pleA14 MET 68 HG3 0.05 -0.08 -0.31 -0.04 2.56 2.17 2pleA14 MET 68 HE3 0.05 -0.00 -0.18 -0.04 2.10 1.93 2pleA14 LEU 69 H 0.48 0.30 0.18 -0.55 8.37 8.78 2pleA14 LEU 69 HA 0.27 0.08 0.58 -0.75 4.35 4.53 2pleA14 LEU 69 HB2 -0.70 -0.07 0.00 -0.04 1.64 0.83 2pleA14 LEU 69 HB3 0.08 -0.05 0.09 -0.04 1.64 1.72 2pleA14 LEU 69 HG -0.40 -0.00 -0.09 -0.04 1.64 1.11 2pleA14 LEU 69 HD13 0.24 0.02 -0.27 -0.04 0.93 0.87 2pleA14 LEU 69 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 2pleA14 GLY 70 H 0.18 0.04 0.01 -0.55 8.43 8.11 2pleA14 GLY 70 HA2 0.14 0.25 0.80 -0.51 4.01 4.69 2pleA14 GLY 70 HA3 0.16 0.02 0.31 -0.51 4.01 3.99 2pleA14 ASN 71 H 0.14 0.10 0.17 -0.55 8.53 8.39 2pleA14 ASN 71 HA 0.08 0.23 0.82 -0.75 4.76 5.15 2pleA14 ASN 71 HB2 0.07 0.02 0.10 -0.04 2.88 3.02 2pleA14 ASN 71 HB3 0.08 0.03 0.02 -0.04 2.79 2.88 2pleA14 ASN 71 HD21 0.07 0.02 -0.01 -0.04 7.03 7.07 2pleA14 ASN 71 HD22 0.09 0.03 -0.01 -0.04 7.74 7.81 2pleA14 SER 72 H 0.14 -0.12 0.08 -0.55 8.46 8.02 2pleA14 SER 72 HA 0.08 0.26 0.87 -0.75 4.49 4.95 2pleA14 SER 72 HB2 0.08 0.09 0.01 -0.04 3.95 4.09 2pleA14 SER 72 HB3 0.12 -0.06 0.02 -0.04 3.93 3.98 2pleA14 GLU 73 H 0.08 0.18 0.17 -0.55 8.60 8.48 2pleA14 GLU 73 HA 0.14 0.10 1.18 -0.75 4.29 4.95 2pleA14 GLU 73 HB2 -0.07 0.01 0.13 -0.04 2.09 2.12 2pleA14 GLU 73 HB3 0.00 -0.07 -0.05 -0.04 1.99 1.84 2pleA14 GLU 73 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 2pleA14 GLU 73 HG3 0.03 -0.02 0.14 -0.04 2.34 2.45 2pleA14 PHE 74 H -0.27 0.28 0.17 -0.55 8.34 7.97 2pleA14 PHE 74 HA -0.03 0.26 0.94 -0.75 4.62 5.04 2pleA14 PHE 74 HB2 -0.06 -0.10 0.06 -0.04 3.15 3.02 2pleA14 PHE 74 HB3 -0.03 0.07 -0.10 -0.04 3.06 2.96 2pleA14 PHE 74 HD2 0.01 -0.13 -0.31 -0.04 7.28 6.80 2pleA14 PHE 74 HE2 0.04 -0.02 -0.48 -0.04 7.38 6.88 2pleA14 PHE 74 HZ 0.14 0.08 -0.17 -0.04 7.32 7.34 2pleA14 ASP 75 H 0.10 0.16 0.15 -0.55 8.40 8.27 2pleA14 ASP 75 HA -0.07 0.17 0.65 -0.75 4.63 4.63 2pleA14 ASP 75 HB2 -0.00 0.05 0.09 -0.04 2.71 2.80 2pleA14 ASP 75 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 2pleA14 SER 76 H 0.33 0.08 -0.05 -0.55 8.46 8.28 2pleA14 SER 76 HA 0.16 0.19 0.54 -0.75 4.49 4.63 2pleA14 SER 76 HB2 0.11 -0.03 0.13 -0.04 3.95 4.12 2pleA14 SER 76 HB3 0.07 0.29 -0.18 -0.04 3.93 4.07 2pleA14 LEU 77 H 0.25 0.30 0.11 -0.55 8.37 8.48 2pleA14 LEU 77 HA -0.15 0.10 0.43 -0.75 4.35 3.97 2pleA14 LEU 77 HB2 -0.05 0.04 0.11 -0.04 1.64 1.70 2pleA14 LEU 77 HB3 -0.13 0.06 -0.01 -0.04 1.64 1.52 2pleA14 LEU 77 HG -0.30 -0.03 0.02 -0.04 1.64 1.30 2pleA14 LEU 77 HD13 0.11 0.02 -0.03 -0.04 0.93 0.99 2pleA14 LEU 77 HD23 -0.05 0.02 0.04 -0.04 0.89 0.85 2pleA14 VAL 78 H 0.13 0.02 -0.46 -0.55 8.24 7.38 2pleA14 VAL 78 HA 0.24 0.20 0.59 -0.75 4.13 4.41 2pleA14 VAL 78 HB 0.19 -0.02 0.05 -0.04 2.12 2.30 2pleA14 VAL 78 HG13 0.08 0.01 -0.02 -0.04 0.97 1.00 2pleA14 VAL 78 HG23 0.06 0.04 -0.07 -0.04 0.95 0.95 2pleA14 ASP 79 H 0.06 0.09 -0.06 -0.55 8.40 7.94 2pleA14 ASP 79 HA -0.00 0.16 0.51 -0.75 4.63 4.55 2pleA14 ASP 79 HB2 0.00 -0.05 0.10 -0.04 2.71 2.73 2pleA14 ASP 79 HB3 -0.07 0.05 0.04 -0.04 2.70 2.67 2pleA14 LEU 80 H -0.00 0.16 -0.43 -0.55 8.37 7.55 2pleA14 LEU 80 HA -0.02 0.11 0.45 -0.75 4.35 4.14 2pleA14 LEU 80 HB2 -0.31 0.14 0.16 -0.04 1.64 1.59 2pleA14 LEU 80 HB3 -0.54 0.07 -0.10 -0.04 1.64 1.03 2pleA14 LEU 80 HG -0.88 -0.09 -0.08 -0.04 1.64 0.55 2pleA14 LEU 80 HD13 -0.47 0.02 -0.07 -0.04 0.93 0.37 2pleA14 LEU 80 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.68 2pleA14 ILE 81 H 0.00 0.29 -0.29 -0.55 8.25 7.70 2pleA14 ILE 81 HA 0.07 0.10 0.42 -0.75 4.18 4.02 2pleA14 ILE 81 HB 0.21 0.24 0.21 -0.04 1.89 2.52 2pleA14 ILE 81 HG12 0.51 -0.00 -0.02 -0.04 1.49 1.94 2pleA14 ILE 81 HG13 0.24 0.00 -0.02 -0.04 1.21 1.40 2pleA14 ILE 81 HG23 -0.10 0.01 -0.17 -0.04 0.93 0.63 2pleA14 ILE 81 HD13 0.19 -0.01 0.02 -0.04 0.88 1.03 2pleA14 SER 82 H 0.02 0.23 -0.42 -0.55 8.46 7.75 2pleA14 SER 82 HA -0.05 0.08 0.40 -0.75 4.49 4.17 2pleA14 SER 82 HB2 -0.01 0.00 0.03 -0.04 3.95 3.93 2pleA14 SER 82 HB3 -0.04 0.11 0.15 -0.04 3.93 4.11 2pleA14 TYR 83 H 0.35 0.41 -0.13 -0.55 8.29 8.38 2pleA14 TYR 83 HA 0.00 0.09 0.48 -0.75 4.56 4.38 2pleA14 TYR 83 HB2 -0.08 -0.02 0.13 -0.04 3.06 3.05 2pleA14 TYR 83 HB3 -0.05 -0.00 0.13 -0.04 2.98 3.01 2pleA14 TYR 83 HD2 -0.19 -0.01 0.02 -0.04 7.15 6.93 2pleA14 TYR 83 HE2 -0.36 -0.09 0.04 -0.04 6.85 6.40 2pleA14 TYR 84 H 0.06 0.09 -1.10 -0.55 8.29 6.80 2pleA14 TYR 84 HA -0.49 0.06 0.55 -0.75 4.56 3.92 2pleA14 TYR 84 HB2 -0.13 0.02 0.21 -0.04 3.06 3.12 2pleA14 TYR 84 HB3 -0.14 -0.04 -0.13 -0.04 2.98 2.62 2pleA14 TYR 84 HD2 -0.81 -0.06 -0.23 -0.04 7.15 6.01 2pleA14 TYR 84 HE2 -0.09 -0.06 -0.09 -0.04 6.85 6.57 2pleA14 GLU 85 H -0.02 0.34 -0.23 -0.55 8.60 8.15 2pleA14 GLU 85 HA -0.25 0.18 0.39 -0.75 4.29 3.86 2pleA14 GLU 85 HB2 -0.06 0.13 0.18 -0.04 2.09 2.30 2pleA14 GLU 85 HB3 -0.11 -0.07 0.10 -0.04 1.99 1.87 2pleA14 GLU 85 HG2 -0.25 0.11 0.16 -0.04 2.34 2.31 2pleA14 GLU 85 HG3 -0.08 0.13 0.13 -0.04 2.34 2.48 2pleA14 LYS 86 H -0.05 -0.03 -0.80 -0.55 8.42 6.99 2pleA14 LYS 86 HA -0.08 0.15 0.83 -0.75 4.32 4.47 2pleA14 LYS 86 HB2 0.07 -0.00 0.03 -0.04 1.87 1.92 2pleA14 LYS 86 HB3 0.05 -0.05 -0.05 -0.04 1.79 1.71 2pleA14 LYS 86 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.42 2pleA14 LYS 86 HG3 -0.01 -0.02 -0.16 -0.04 1.46 1.23 2pleA14 LYS 86 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.60 2pleA14 LYS 86 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2pleA14 LYS 86 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2pleA14 LYS 86 HE3 -0.02 0.03 0.01 -0.04 2.99 2.96 2pleA14 HIS 87 H -0.02 0.08 -0.01 -0.55 8.41 7.90 2pleA14 HIS 87 HA -0.18 0.07 0.67 -0.75 4.63 4.44 2pleA14 HIS 87 HB2 -0.40 0.12 0.18 -0.04 3.26 3.12 2pleA14 HIS 87 HB3 -0.37 0.06 0.03 -0.04 3.20 2.88 2pleA14 HIS 87 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 2pleA14 HIS 87 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.66 2pleA14 PRO 88 HA -0.25 0.08 0.43 -0.51 4.44 4.18 2pleA14 PRO 88 HB2 -0.16 0.10 -0.15 -0.04 2.28 2.04 2pleA14 PRO 88 HB3 -0.17 0.03 -0.01 -0.04 2.02 1.83 2pleA14 PRO 88 HG2 -0.13 -0.01 0.06 -0.04 2.03 1.90 2pleA14 PRO 88 HG3 -0.17 0.01 0.05 -0.04 2.03 1.88 2pleA14 PRO 88 HD2 -0.15 0.03 0.21 -0.04 3.68 3.73 2pleA14 PRO 88 HD3 -0.34 0.16 0.23 -0.04 3.65 3.66 2pleA14 LEU 89 H -0.23 0.21 0.16 -0.55 8.37 7.96 2pleA14 LEU 89 HA -0.39 0.14 0.81 -0.75 4.35 4.16 2pleA14 LEU 89 HB2 -0.22 0.06 -0.04 -0.04 1.64 1.39 2pleA14 LEU 89 HB3 -0.09 -0.03 0.18 -0.04 1.64 1.65 2pleA14 LEU 89 HG 0.18 0.02 -0.28 -0.04 1.64 1.53 2pleA14 LEU 89 HD13 0.42 -0.01 -0.12 -0.04 0.93 1.19 2pleA14 LEU 89 HD23 0.37 -0.04 -0.11 -0.04 0.89 1.07 2pleA14 TYR 90 H 0.06 0.33 0.13 -0.55 8.29 8.26 2pleA14 TYR 90 HA 0.04 0.18 0.57 -0.75 4.56 4.59 2pleA14 TYR 90 HB2 0.16 0.04 0.09 -0.04 3.06 3.31 2pleA14 TYR 90 HB3 0.02 -0.20 0.15 -0.04 2.98 2.91 2pleA14 TYR 90 HD2 0.08 0.02 0.05 -0.04 7.15 7.27 2pleA14 TYR 90 HE2 0.06 0.03 0.02 -0.04 6.85 6.93 2pleA14 ARG 91 H -0.97 0.10 0.12 -0.55 8.46 7.16 2pleA14 ARG 91 HA -0.20 0.17 0.41 -0.75 4.34 3.96 2pleA14 ARG 91 HB2 -0.44 -0.07 0.11 -0.04 1.90 1.45 2pleA14 ARG 91 HB3 -0.18 0.03 0.06 -0.04 1.80 1.68 2pleA14 ARG 91 HG2 -0.24 -0.00 0.03 -0.04 1.67 1.42 2pleA14 ARG 91 HG3 -0.21 0.06 0.04 -0.04 1.67 1.52 2pleA14 ARG 91 HD2 -0.36 0.08 -0.09 -0.04 3.22 2.81 2pleA14 ARG 91 HD3 -1.25 -0.13 0.07 -0.04 3.22 1.87 2pleA14 LYS 92 H -0.01 -0.13 -0.52 -0.55 8.42 7.21 2pleA14 LYS 92 HA -0.09 0.21 0.54 -0.75 4.32 4.23 2pleA14 LYS 92 HB2 -0.03 -0.01 -0.09 -0.04 1.87 1.71 2pleA14 LYS 92 HB3 -0.04 0.13 -0.03 -0.04 1.79 1.81 2pleA14 LYS 92 HG2 -0.01 -0.13 -0.39 -0.04 1.46 0.90 2pleA14 LYS 92 HG3 0.09 -0.19 0.03 -0.04 1.46 1.34 2pleA14 LYS 92 HD2 0.01 0.09 -0.09 -0.04 1.69 1.65 2pleA14 LYS 92 HD3 0.05 -0.00 -0.07 -0.04 1.68 1.61 2pleA14 LYS 92 HE2 0.09 -0.00 -0.05 -0.04 2.99 2.98 2pleA14 LYS 92 HE3 0.08 -0.06 -0.05 -0.04 2.99 2.92 2pleA14 MET 93 H 0.02 0.00 0.06 -0.55 8.47 8.02 2pleA14 MET 93 HA -0.20 0.09 0.35 -0.75 4.52 3.99 2pleA14 MET 93 HB2 -0.06 -0.01 0.14 -0.04 2.15 2.18 2pleA14 MET 93 HB3 -0.73 -0.00 0.01 -0.04 2.03 1.27 2pleA14 MET 93 HG2 -0.05 0.08 0.02 -0.04 2.63 2.63 2pleA14 MET 93 HG3 -0.21 -0.01 0.01 -0.04 2.56 2.31 2pleA14 MET 93 HE3 0.10 0.02 -0.06 -0.04 2.10 2.13 2pleA14 LYS 94 H -0.33 0.02 0.09 -0.55 8.42 7.64 2pleA14 LYS 94 HA -0.26 -0.01 0.61 -0.75 4.32 3.90 2pleA14 LYS 94 HB2 -0.28 0.61 0.26 -0.04 1.87 2.41 2pleA14 LYS 94 HB3 -0.24 -0.13 -0.07 -0.04 1.79 1.31 2pleA14 LYS 94 HG2 -0.25 0.03 -0.09 -0.04 1.46 1.11 2pleA14 LYS 94 HG3 -0.28 -0.07 -0.10 -0.04 1.46 0.97 2pleA14 LYS 94 HD2 -0.21 -0.02 -0.12 -0.04 1.69 1.30 2pleA14 LYS 94 HD3 -0.22 0.25 -0.43 -0.04 1.68 1.24 2pleA14 LYS 94 HE2 -0.19 0.02 -0.16 -0.04 2.99 2.62 2pleA14 LYS 94 HE3 -0.20 -0.09 -0.13 -0.04 2.99 2.53 2pleA14 LEU 95 H -0.39 0.01 0.04 -0.55 8.37 7.49 2pleA14 LEU 95 HA -0.46 -0.08 0.33 -0.75 4.35 3.39 2pleA14 LEU 95 HB2 -0.20 0.27 -0.54 -0.04 1.64 1.14 2pleA14 LEU 95 HB3 -0.59 0.03 0.16 -0.04 1.64 1.21 2pleA14 LEU 95 HG 0.44 -0.10 0.00 -0.04 1.64 1.94 2pleA14 LEU 95 HD13 0.28 -0.02 -0.17 -0.04 0.93 0.98 2pleA14 LEU 95 HD23 0.51 0.00 -0.05 -0.04 0.89 1.31 2pleA14 ARG 96 H -0.38 -0.24 -0.52 -0.55 8.46 6.78 2pleA14 ARG 96 HA -0.38 0.29 0.87 -0.75 4.34 4.36 2pleA14 ARG 96 HB2 -0.28 0.31 -0.10 -0.04 1.90 1.78 2pleA14 ARG 96 HB3 -0.30 -0.15 0.03 -0.04 1.80 1.33 2pleA14 ARG 96 HG2 -0.18 0.01 0.07 -0.04 1.67 1.52 2pleA14 ARG 96 HG3 -0.19 -0.10 0.19 -0.04 1.67 1.54 2pleA14 ARG 96 HD2 -0.15 -0.09 0.12 -0.04 3.22 3.05 2pleA14 ARG 96 HD3 -0.19 0.46 0.18 -0.04 3.22 3.62 2pleA14 TYR 97 H 0.14 0.04 -0.30 -0.55 8.29 7.62 2pleA14 TYR 97 HA 0.07 0.28 0.91 -0.75 4.56 5.07 2pleA14 TYR 97 HB2 0.16 -0.22 -0.08 -0.04 3.06 2.88 2pleA14 TYR 97 HB3 0.20 0.04 -0.48 -0.04 2.98 2.71 2pleA14 TYR 97 HD2 0.04 0.05 -0.04 -0.04 7.15 7.16 2pleA14 TYR 97 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.77 2pleA14 PRO 98 HA 0.23 0.11 0.52 -0.51 4.44 4.79 2pleA14 PRO 98 HB2 0.10 -0.17 0.19 -0.04 2.28 2.36 2pleA14 PRO 98 HB3 0.14 0.06 0.09 -0.04 2.02 2.27 2pleA14 PRO 98 HG2 0.10 0.08 0.07 -0.04 2.03 2.24 2pleA14 PRO 98 HG3 0.07 0.07 0.03 -0.04 2.03 2.16 2pleA14 PRO 98 HD2 0.22 0.11 0.16 -0.04 3.68 4.13 2pleA14 PRO 98 HD3 0.08 0.38 -0.21 -0.04 3.65 3.86 2pleA14 ILE 99 H 0.09 0.12 0.09 -0.55 8.25 8.00 2pleA14 ILE 99 HA 0.06 0.33 0.82 -0.75 4.18 4.64 2pleA14 ILE 99 HB 0.04 0.00 0.02 -0.04 1.89 1.92 2pleA14 ILE 99 HG12 0.02 -0.05 0.08 -0.04 1.49 1.51 2pleA14 ILE 99 HG13 0.02 0.03 0.11 -0.04 1.21 1.33 2pleA14 ILE 99 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.90 2pleA14 ILE 99 HD13 0.01 0.01 -0.03 -0.04 0.88 0.84 2pleA14 ASN 100 H 0.09 0.19 -0.35 -0.55 8.53 7.92 2pleA14 ASN 100 HA 0.04 0.08 0.89 -0.75 4.76 5.02 2pleA14 ASN 100 HB2 0.03 0.07 0.02 -0.04 2.88 2.96 2pleA14 ASN 100 HB3 0.03 0.04 -0.02 -0.04 2.79 2.81 2pleA14 ASN 100 HD21 0.05 0.04 -0.12 -0.04 7.03 6.95 2pleA14 ASN 100 HD22 0.06 0.02 0.03 -0.04 7.74 7.81 2pleA14 GLU 101 H 0.04 0.07 -0.07 -0.55 8.60 8.10 2pleA14 GLU 101 HA 0.06 0.31 0.85 -0.75 4.29 4.75 2pleA14 GLU 101 HB2 0.04 -0.07 0.07 -0.04 2.09 2.08 2pleA14 GLU 101 HB3 0.06 -0.04 0.18 -0.04 1.99 2.15 2pleA14 GLU 101 HG2 0.08 -0.10 -0.45 -0.04 2.34 1.82 2pleA14 GLU 101 HG3 0.06 0.06 -0.06 -0.04 2.34 2.35 2pleA14 GLU 102 H 0.03 0.19 0.12 -0.55 8.60 8.40 2pleA14 GLU 102 HA 0.01 0.12 0.41 -0.75 4.29 4.09 2pleA14 GLU 102 HB2 0.01 0.03 0.13 -0.04 2.09 2.23 2pleA14 GLU 102 HB3 0.02 0.01 0.14 -0.04 1.99 2.11 2pleA14 GLU 102 HG2 0.02 -0.08 0.05 -0.04 2.34 2.29 2pleA14 GLU 102 HG3 0.01 0.05 -0.33 -0.04 2.34 2.04 2pleA14 ASN 103 H 0.02 -0.07 -0.75 -0.55 8.53 7.18 2pleA14 ASN 103 HA 0.01 0.25 0.73 -0.75 4.76 5.00 2pleA14 ASN 103 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 2pleA14 ASN 103 HB3 0.01 -0.01 0.17 -0.04 2.79 2.93 2pleA14 ASN 103 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2pleA14 ASN 103 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2pleA14 SER 104 H 0.02 0.38 -0.21 -0.55 8.46 8.10 2pleA14 SER 104 HA 0.02 0.07 0.58 -0.75 4.49 4.40 2pleA14 SER 104 HB2 0.02 0.06 0.14 -0.04 3.95 4.13 2pleA14 SER 104 HB3 0.03 -0.11 0.15 -0.04 3.93 3.95 2pleA14 SER 105 H 0.01 0.35 0.19 -0.55 8.46 8.47 2pleA14 SER 105 HA 0.01 0.22 0.66 -0.75 4.49 4.62 2pleA14 SER 105 HB2 0.01 -0.01 0.06 -0.04 3.95 3.96 2pleA14 SER 105 HB3 0.01 0.00 -0.07 -0.04 3.93 3.83