============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 15 0.900 6.931 10.576 4.614 -99.200 -91.000 HIS 52 0.900 -8.497 -1.542 6.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pngA16 GLY 1 HA2 0.00 -0.02 0.11 -0.51 4.01 3.60 2pngA16 GLY 1 HA3 0.00 -0.06 0.07 -0.51 4.01 3.51 2pngA16 ASP 2 H 0.01 0.01 -0.00 -0.55 8.40 7.86 2pngA16 ASP 2 HA 0.00 0.24 0.84 -0.75 4.63 4.95 2pngA16 ASP 2 HB2 0.00 0.06 0.03 -0.04 2.71 2.76 2pngA16 ASP 2 HB3 0.00 -0.07 0.11 -0.04 2.70 2.71 2pngA16 GLY 3 H 0.01 -0.00 -0.08 -0.55 8.43 7.81 2pngA16 GLY 3 HA2 0.00 0.12 0.37 -0.51 4.01 3.98 2pngA16 GLY 3 HA3 -0.00 0.09 0.36 -0.51 4.01 3.95 2pngA16 GLU 4 H 0.00 0.19 0.10 -0.55 8.60 8.35 2pngA16 GLU 4 HA 0.01 0.25 1.08 -0.75 4.29 4.87 2pngA16 GLU 4 HB2 -0.01 -0.00 0.21 -0.04 2.09 2.25 2pngA16 GLU 4 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.11 2pngA16 GLU 4 HG2 -0.01 -0.01 -0.17 -0.04 2.34 2.11 2pngA16 GLU 4 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.29 2pngA16 ALA 5 H 0.03 0.27 0.14 -0.55 8.40 8.30 2pngA16 ALA 5 HA 0.07 0.07 0.30 -0.75 4.34 4.02 2pngA16 ALA 5 HB3 0.15 0.04 0.07 -0.04 1.41 1.63 2pngA16 GLN 6 H 0.01 -0.01 -0.45 -0.55 8.47 7.47 2pngA16 GLN 6 HA 0.02 0.15 0.30 -0.75 4.36 4.07 2pngA16 GLN 6 HB2 -0.04 -0.04 0.19 -0.04 2.15 2.21 2pngA16 GLN 6 HB3 0.01 0.24 0.10 -0.04 2.02 2.32 2pngA16 GLN 6 HG2 -0.12 -0.10 -0.39 -0.04 2.40 1.75 2pngA16 GLN 6 HG3 -0.10 -0.16 -0.26 -0.04 2.39 1.83 2pngA16 GLN 6 HE21 -0.12 0.08 -0.11 -0.04 6.97 6.78 2pngA16 GLN 6 HE22 -0.25 0.07 -0.03 -0.04 7.69 7.44 2pngA16 ARG 7 H -0.00 0.32 -0.19 -0.55 8.46 8.03 2pngA16 ARG 7 HA -0.02 0.00 0.35 -0.75 4.34 3.92 2pngA16 ARG 7 HB2 -0.02 0.05 0.02 -0.04 1.90 1.91 2pngA16 ARG 7 HB3 -0.03 0.06 0.27 -0.04 1.80 2.06 2pngA16 ARG 7 HG2 -0.03 -0.05 -0.10 -0.04 1.67 1.44 2pngA16 ARG 7 HG3 -0.04 -0.00 -0.00 -0.04 1.67 1.59 2pngA16 ARG 7 HD2 -0.06 -0.01 -0.15 -0.04 3.22 2.97 2pngA16 ARG 7 HD3 -0.08 0.03 -0.13 -0.04 3.22 3.00 2pngA16 ASP 8 H -0.03 0.44 0.25 -0.55 8.40 8.52 2pngA16 ASP 8 HA -0.03 0.10 0.44 -0.75 4.63 4.39 2pngA16 ASP 8 HB2 -0.02 0.30 -0.11 -0.04 2.71 2.84 2pngA16 ASP 8 HB3 -0.02 -0.07 -0.14 -0.04 2.70 2.43 2pngA16 LEU 9 H -0.03 0.24 0.11 -0.55 8.37 8.14 2pngA16 LEU 9 HA -0.02 0.17 0.39 -0.75 4.35 4.14 2pngA16 LEU 9 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.51 2pngA16 LEU 9 HB3 -0.01 -0.10 -0.26 -0.04 1.64 1.23 2pngA16 LEU 9 HG -0.03 0.28 -0.09 -0.04 1.64 1.75 2pngA16 LEU 9 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 2pngA16 LEU 9 HD23 -0.06 0.03 -0.00 -0.04 0.89 0.82 2pngA16 VAL 10 H -0.01 0.13 -0.10 -0.55 8.24 7.71 2pngA16 VAL 10 HA 0.01 0.09 0.59 -0.75 4.13 4.06 2pngA16 VAL 10 HB 0.00 0.05 0.06 -0.04 2.12 2.19 2pngA16 VAL 10 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2pngA16 VAL 10 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.93 2pngA16 LYS 11 H -0.00 -0.01 -0.28 -0.55 8.42 7.57 2pngA16 LYS 11 HA 0.01 0.13 0.36 -0.75 4.32 4.06 2pngA16 LYS 11 HB2 -0.03 0.03 -0.08 -0.04 1.87 1.75 2pngA16 LYS 11 HB3 -0.04 0.07 0.04 -0.04 1.79 1.82 2pngA16 LYS 11 HG2 -0.01 -0.12 -0.04 -0.04 1.46 1.24 2pngA16 LYS 11 HG3 -0.02 0.07 -0.06 -0.04 1.46 1.41 2pngA16 LYS 11 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.65 2pngA16 LYS 11 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.65 2pngA16 LYS 11 HE2 0.01 0.08 -0.10 -0.04 2.99 2.93 2pngA16 LYS 11 HE3 0.01 -0.12 -0.33 -0.04 2.99 2.51 2pngA16 ALA 12 H 0.00 0.14 -0.59 -0.55 8.40 7.41 2pngA16 ALA 12 HA -0.00 0.21 0.83 -0.75 4.34 4.63 2pngA16 ALA 12 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 2pngA16 VAL 13 H 0.01 0.58 0.18 -0.55 8.24 8.46 2pngA16 VAL 13 HA 0.02 0.03 0.33 -0.75 4.13 3.76 2pngA16 VAL 13 HB 0.01 0.08 0.22 -0.04 2.12 2.39 2pngA16 VAL 13 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2pngA16 VAL 13 HG23 0.00 -0.00 0.10 -0.04 0.95 1.01 2pngA16 ALA 14 H 0.03 0.27 0.02 -0.55 8.40 8.17 2pngA16 ALA 14 HA 0.01 -0.01 0.35 -0.75 4.34 3.94 2pngA16 ALA 14 HB3 0.02 0.03 -0.06 -0.04 1.41 1.37 2pngA16 HIS 15 H 0.12 0.12 -0.71 -0.55 8.41 7.39 2pngA16 HIS 15 HA -0.00 0.04 0.37 -0.75 4.63 4.28 2pngA16 HIS 15 HB2 -0.00 0.11 0.06 -0.04 3.26 3.39 2pngA16 HIS 15 HB3 -0.00 0.16 0.08 -0.04 3.20 3.40 2pngA16 HIS 15 HD2 -0.00 -0.01 -0.14 -0.04 6.97 6.77 2pngA16 HIS 15 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 2pngA16 ILE 16 H 0.07 0.35 -0.31 -0.55 8.25 7.81 2pngA16 ILE 16 HA 0.01 0.05 0.46 -0.75 4.18 3.95 2pngA16 ILE 16 HB 0.02 0.18 0.20 -0.04 1.89 2.24 2pngA16 ILE 16 HG12 0.06 0.35 0.02 -0.04 1.49 1.87 2pngA16 ILE 16 HG13 0.03 -0.16 -0.04 -0.04 1.21 1.00 2pngA16 ILE 16 HG23 0.01 -0.05 -0.08 -0.04 0.93 0.77 2pngA16 ILE 16 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 2pngA16 LEU 17 H -0.00 0.27 -0.12 -0.55 8.37 7.98 2pngA16 LEU 17 HA -0.02 0.03 0.49 -0.75 4.35 4.09 2pngA16 LEU 17 HB2 -0.01 0.07 0.18 -0.04 1.64 1.84 2pngA16 LEU 17 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.54 2pngA16 LEU 17 HG -0.00 -0.05 -0.01 -0.04 1.64 1.53 2pngA16 LEU 17 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 2pngA16 LEU 17 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2pngA16 GLY 18 H -0.05 0.49 0.02 -0.55 8.43 8.34 2pngA16 GLY 18 HA2 -0.14 0.10 0.25 -0.51 4.01 3.70 2pngA16 GLY 18 HA3 -0.07 0.17 0.90 -0.51 4.01 4.50 2pngA16 ILE 19 H -0.03 0.65 0.22 -0.55 8.25 8.53 2pngA16 ILE 19 HA -0.01 0.13 0.74 -0.75 4.18 4.29 2pngA16 ILE 19 HB 0.00 -0.14 -0.03 -0.04 1.89 1.68 2pngA16 ILE 19 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.30 2pngA16 ILE 19 HG13 0.00 -0.04 0.01 -0.04 1.21 1.14 2pngA16 ILE 19 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 2pngA16 ILE 19 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.74 2pngA16 ARG 20 H 0.01 -0.13 0.12 -0.55 8.46 7.91 2pngA16 ARG 20 HA 0.02 0.10 0.20 -0.75 4.34 3.91 2pngA16 ARG 20 HB2 0.06 0.21 -0.11 -0.04 1.90 2.02 2pngA16 ARG 20 HB3 0.03 -0.05 -0.04 -0.04 1.80 1.70 2pngA16 ARG 20 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.55 2pngA16 ARG 20 HG3 0.04 0.04 -0.05 -0.04 1.67 1.66 2pngA16 ARG 20 HD2 0.01 -0.01 -0.35 -0.04 3.22 2.84 2pngA16 ARG 20 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.06 2pngA16 ASP 21 H 0.01 0.08 0.16 -0.55 8.40 8.11 2pngA16 ASP 21 HA 0.01 0.18 0.43 -0.75 4.63 4.49 2pngA16 ASP 21 HB2 0.00 -0.11 0.15 -0.04 2.71 2.71 2pngA16 ASP 21 HB3 0.00 0.08 0.05 -0.04 2.70 2.80 2pngA16 LEU 22 H 0.00 -0.06 -0.05 -0.55 8.37 7.72 2pngA16 LEU 22 HA 0.00 0.02 0.14 -0.75 4.35 3.76 2pngA16 LEU 22 HB2 0.00 0.31 -0.23 -0.04 1.64 1.68 2pngA16 LEU 22 HB3 0.00 0.01 0.21 -0.04 1.64 1.82 2pngA16 LEU 22 HG 0.00 0.01 -0.10 -0.04 1.64 1.51 2pngA16 LEU 22 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2pngA16 LEU 22 HD23 0.01 0.05 -0.31 -0.04 0.89 0.59 2pngA16 ALA 23 H 0.00 -0.06 -0.29 -0.55 8.40 7.50 2pngA16 ALA 23 HA 0.00 0.11 0.23 -0.75 4.34 3.93 2pngA16 ALA 23 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2pngA16 GLY 24 H -0.00 0.40 0.47 -0.55 8.43 8.75 2pngA16 GLY 24 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 2pngA16 GLY 24 HA3 -0.00 0.12 0.50 -0.51 4.01 4.12 2pngA16 ILE 25 H -0.00 0.44 -0.09 -0.55 8.25 8.05 2pngA16 ILE 25 HA -0.00 0.19 0.83 -0.75 4.18 4.45 2pngA16 ILE 25 HB -0.00 -0.02 -0.06 -0.04 1.89 1.76 2pngA16 ILE 25 HG12 -0.00 -0.06 -0.71 -0.04 1.49 0.67 2pngA16 ILE 25 HG13 -0.00 -0.11 -0.19 -0.04 1.21 0.87 2pngA16 ILE 25 HG23 -0.00 0.04 -0.10 -0.04 0.93 0.83 2pngA16 ILE 25 HD13 -0.01 0.07 -0.18 -0.04 0.88 0.73 2pngA16 ASN 26 H -0.00 0.18 0.07 -0.55 8.53 8.23 2pngA16 ASN 26 HA -0.00 0.05 0.48 -0.75 4.76 4.53 2pngA16 ASN 26 HB2 -0.00 0.10 0.09 -0.04 2.88 3.03 2pngA16 ASN 26 HB3 -0.00 0.03 0.13 -0.04 2.79 2.90 2pngA16 ASN 26 HD21 -0.00 0.07 -0.11 -0.04 7.03 6.94 2pngA16 ASN 26 HD22 -0.00 0.07 -0.22 -0.04 7.74 7.55 2pngA16 LEU 27 H -0.00 0.20 0.24 -0.55 8.37 8.26 2pngA16 LEU 27 HA -0.00 0.16 0.64 -0.75 4.35 4.40 2pngA16 LEU 27 HB2 -0.00 -0.00 0.10 -0.04 1.64 1.70 2pngA16 LEU 27 HB3 -0.00 -0.03 0.22 -0.04 1.64 1.79 2pngA16 LEU 27 HG -0.00 0.10 0.16 -0.04 1.64 1.86 2pngA16 LEU 27 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.95 2pngA16 LEU 27 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85 2pngA16 ASP 28 H -0.00 0.02 -0.30 -0.55 8.40 7.57 2pngA16 ASP 28 HA -0.00 0.27 0.91 -0.75 4.63 5.06 2pngA16 ASP 28 HB2 -0.00 0.03 0.17 -0.04 2.71 2.86 2pngA16 ASP 28 HB3 -0.00 0.02 0.00 -0.04 2.70 2.68 2pngA16 SER 29 H -0.00 0.24 -0.41 -0.55 8.46 7.75 2pngA16 SER 29 HA -0.00 0.07 0.54 -0.75 4.49 4.34 2pngA16 SER 29 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 2pngA16 SER 29 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.90 2pngA16 SER 30 H -0.00 0.26 0.22 -0.55 8.46 8.39 2pngA16 SER 30 HA -0.00 0.15 0.15 -0.75 4.49 4.04 2pngA16 SER 30 HB2 -0.00 -0.18 0.10 -0.04 3.95 3.83 2pngA16 SER 30 HB3 -0.00 0.27 0.21 -0.04 3.93 4.37 2pngA16 LEU 31 H -0.00 0.40 0.10 -0.55 8.37 8.32 2pngA16 LEU 31 HA -0.00 0.09 0.36 -0.75 4.35 4.05 2pngA16 LEU 31 HB2 0.00 0.02 0.02 -0.04 1.64 1.64 2pngA16 LEU 31 HB3 0.00 -0.11 0.06 -0.04 1.64 1.55 2pngA16 LEU 31 HG -0.00 0.30 0.21 -0.04 1.64 2.11 2pngA16 LEU 31 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 2pngA16 LEU 31 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 2pngA16 ALA 32 H -0.00 0.43 -0.30 -0.55 8.40 7.99 2pngA16 ALA 32 HA -0.00 -0.01 0.53 -0.75 4.34 4.11 2pngA16 ALA 32 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 2pngA16 ASP 33 H -0.00 0.45 -0.41 -0.55 8.40 7.89 2pngA16 ASP 33 HA -0.00 0.12 0.52 -0.75 4.63 4.51 2pngA16 ASP 33 HB2 -0.00 -0.09 0.11 -0.04 2.71 2.69 2pngA16 ASP 33 HB3 -0.00 0.12 0.04 -0.04 2.70 2.82 2pngA16 LEU 34 H -0.00 0.07 -0.46 -0.55 8.37 7.43 2pngA16 LEU 34 HA -0.00 0.10 0.48 -0.75 4.35 4.18 2pngA16 LEU 34 HB2 -0.00 0.06 0.04 -0.04 1.64 1.70 2pngA16 LEU 34 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.58 2pngA16 LEU 34 HG -0.00 0.17 -0.05 -0.04 1.64 1.72 2pngA16 LEU 34 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2pngA16 LEU 34 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.70 2pngA16 GLY 35 H -0.00 0.42 -0.04 -0.55 8.43 8.27 2pngA16 GLY 35 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 2pngA16 GLY 35 HA3 -0.00 0.22 0.74 -0.51 4.01 4.46 2pngA16 LEU 36 H 0.00 0.18 0.10 -0.55 8.37 8.10 2pngA16 LEU 36 HA 0.00 0.12 1.04 -0.75 4.35 4.76 2pngA16 LEU 36 HB2 0.00 -0.26 0.06 -0.04 1.64 1.40 2pngA16 LEU 36 HB3 0.00 0.11 0.00 -0.04 1.64 1.71 2pngA16 LEU 36 HG 0.00 0.05 0.09 -0.04 1.64 1.74 2pngA16 LEU 36 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 2pngA16 LEU 36 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 2pngA16 ASP 37 H 0.00 0.12 0.18 -0.55 8.40 8.16 2pngA16 ASP 37 HA 0.00 0.09 0.33 -0.75 4.63 4.29 2pngA16 ASP 37 HB2 0.00 0.03 0.17 -0.04 2.71 2.86 2pngA16 ASP 37 HB3 0.00 0.10 -0.18 -0.04 2.70 2.58 2pngA16 SER 38 H 0.00 -0.19 0.08 -0.55 8.46 7.81 2pngA16 SER 38 HA 0.00 0.36 0.99 -0.75 4.49 5.09 2pngA16 SER 38 HB2 0.00 0.11 0.08 -0.04 3.95 4.10 2pngA16 SER 38 HB3 0.00 0.15 -0.08 -0.04 3.93 3.96 2pngA16 LEU 39 H 0.00 0.01 0.23 -0.55 8.37 8.06 2pngA16 LEU 39 HA 0.01 0.31 0.90 -0.75 4.35 4.82 2pngA16 LEU 39 HB2 0.00 0.10 -0.03 -0.04 1.64 1.68 2pngA16 LEU 39 HB3 0.01 -0.03 0.15 -0.04 1.64 1.73 2pngA16 LEU 39 HG 0.01 -0.11 -0.13 -0.04 1.64 1.37 2pngA16 LEU 39 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 2pngA16 LEU 39 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 2pngA16 MET 40 H 0.00 0.11 0.20 -0.55 8.47 8.24 2pngA16 MET 40 HA 0.01 0.12 0.36 -0.75 4.52 4.26 2pngA16 MET 40 HB2 0.00 -0.10 0.16 -0.04 2.15 2.18 2pngA16 MET 40 HB3 0.00 0.07 0.02 -0.04 2.03 2.08 2pngA16 MET 40 HG2 0.01 0.05 0.06 -0.04 2.63 2.71 2pngA16 MET 40 HG3 0.00 -0.01 0.11 -0.04 2.56 2.61 2pngA16 MET 40 HE3 -0.00 -0.02 -0.13 -0.04 2.10 1.91 2pngA16 GLY 41 H 0.00 0.02 -0.29 -0.55 8.43 7.62 2pngA16 GLY 41 HA2 0.00 0.08 0.22 -0.51 4.01 3.80 2pngA16 GLY 41 HA3 0.00 0.09 0.20 -0.51 4.01 3.78 2pngA16 VAL 42 H 0.00 0.25 -0.44 -0.55 8.24 7.51 2pngA16 VAL 42 HA 0.00 0.13 0.58 -0.75 4.13 4.08 2pngA16 VAL 42 HB 0.01 0.13 0.15 -0.04 2.12 2.36 2pngA16 VAL 42 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 2pngA16 VAL 42 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 2pngA16 GLU 43 H 0.01 0.59 0.06 -0.55 8.60 8.72 2pngA16 GLU 43 HA 0.01 0.09 0.31 -0.75 4.29 3.94 2pngA16 GLU 43 HB2 0.01 0.03 -0.01 -0.04 2.09 2.08 2pngA16 GLU 43 HB3 0.01 -0.00 0.01 -0.04 1.99 1.97 2pngA16 GLU 43 HG2 0.02 0.04 -0.07 -0.04 2.34 2.29 2pngA16 GLU 43 HG3 0.01 -0.03 -0.09 -0.04 2.34 2.19 2pngA16 VAL 44 H 0.01 0.58 -0.17 -0.55 8.24 8.11 2pngA16 VAL 44 HA 0.00 0.03 0.46 -0.75 4.13 3.86 2pngA16 VAL 44 HB 0.00 0.10 0.08 -0.04 2.12 2.26 2pngA16 VAL 44 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 2pngA16 VAL 44 HG23 0.00 0.07 0.05 -0.04 0.95 1.03 2pngA16 ARG 45 H 0.00 0.26 -0.38 -0.55 8.46 7.80 2pngA16 ARG 45 HA 0.01 -0.03 0.50 -0.75 4.34 4.07 2pngA16 ARG 45 HB2 0.01 0.23 0.24 -0.04 1.90 2.33 2pngA16 ARG 45 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 2pngA16 ARG 45 HG2 0.01 -0.04 0.11 -0.04 1.67 1.70 2pngA16 ARG 45 HG3 0.00 0.16 0.19 -0.04 1.67 1.98 2pngA16 ARG 45 HD2 0.00 0.01 0.07 -0.04 3.22 3.27 2pngA16 ARG 45 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 2pngA16 GLN 46 H 0.01 0.33 -0.33 -0.55 8.47 7.94 2pngA16 GLN 46 HA 0.01 0.05 0.57 -0.75 4.36 4.23 2pngA16 GLN 46 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 2pngA16 GLN 46 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2pngA16 GLN 46 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.31 2pngA16 GLN 46 HG3 0.01 0.20 -0.05 -0.04 2.39 2.51 2pngA16 GLN 46 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 2pngA16 GLN 46 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2pngA16 ILE 47 H 0.00 0.29 -0.40 -0.55 8.25 7.59 2pngA16 ILE 47 HA -0.00 0.17 0.88 -0.75 4.18 4.47 2pngA16 ILE 47 HB -0.01 0.04 0.23 -0.04 1.89 2.10 2pngA16 ILE 47 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 2pngA16 ILE 47 HG13 0.00 0.31 0.04 -0.04 1.21 1.51 2pngA16 ILE 47 HG23 -0.03 0.02 -0.05 -0.04 0.93 0.83 2pngA16 ILE 47 HD13 -0.00 -0.06 -0.01 -0.04 0.88 0.77 2pngA16 LEU 48 H -0.00 0.59 0.19 -0.55 8.37 8.59 2pngA16 LEU 48 HA -0.01 0.15 0.52 -0.75 4.35 4.25 2pngA16 LEU 48 HB2 0.00 -0.02 0.26 -0.04 1.64 1.84 2pngA16 LEU 48 HB3 0.01 0.09 0.12 -0.04 1.64 1.81 2pngA16 LEU 48 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 2pngA16 LEU 48 HD13 -0.04 0.02 0.03 -0.04 0.93 0.89 2pngA16 LEU 48 HD23 -0.02 -0.06 0.09 -0.04 0.89 0.86 2pngA16 GLU 49 H 0.01 0.14 0.17 -0.55 8.60 8.38 2pngA16 GLU 49 HA 0.03 -0.12 -0.12 -0.75 4.29 3.32 2pngA16 GLU 49 HB2 0.01 -0.08 0.01 -0.04 2.09 1.99 2pngA16 GLU 49 HB3 0.01 0.23 0.23 -0.04 1.99 2.43 2pngA16 GLU 49 HG2 0.01 0.06 -0.31 -0.04 2.34 2.06 2pngA16 GLU 49 HG3 0.01 -0.03 -0.11 -0.04 2.34 2.17 2pngA16 ARG 50 H 0.02 0.51 -0.11 -0.55 8.46 8.33 2pngA16 ARG 50 HA 0.02 0.03 0.24 -0.75 4.34 3.87 2pngA16 ARG 50 HB2 0.01 -0.10 0.14 -0.04 1.90 1.91 2pngA16 ARG 50 HB3 0.02 0.33 0.10 -0.04 1.80 2.21 2pngA16 ARG 50 HG2 0.01 -0.04 0.02 -0.04 1.67 1.63 2pngA16 ARG 50 HG3 0.02 0.03 -0.09 -0.04 1.67 1.59 2pngA16 ARG 50 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 2pngA16 ARG 50 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 2pngA16 GLU 51 H 0.05 0.17 -0.37 -0.55 8.60 7.91 2pngA16 GLU 51 HA 0.06 0.10 0.57 -0.75 4.29 4.26 2pngA16 GLU 51 HB2 0.12 0.21 0.23 -0.04 2.09 2.61 2pngA16 GLU 51 HB3 0.23 0.13 0.17 -0.04 1.99 2.48 2pngA16 GLU 51 HG2 0.04 0.04 0.09 -0.04 2.34 2.46 2pngA16 GLU 51 HG3 0.05 -0.12 0.21 -0.04 2.34 2.43 2pngA16 HIS 52 H 0.15 0.39 -0.02 -0.55 8.41 8.38 2pngA16 HIS 52 HA -0.00 0.23 0.94 -0.75 4.63 5.04 2pngA16 HIS 52 HB2 -0.00 0.04 0.12 -0.04 3.26 3.38 2pngA16 HIS 52 HB3 -0.00 -0.05 0.14 -0.04 3.20 3.25 2pngA16 HIS 52 HD2 -0.00 -0.02 -0.39 -0.04 6.97 6.52 2pngA16 HIS 52 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 2pngA16 ASP 53 H 0.06 0.28 -0.21 -0.55 8.40 7.98 2pngA16 ASP 53 HA 0.03 0.21 0.33 -0.75 4.63 4.44 2pngA16 ASP 53 HB2 0.01 0.03 -0.12 -0.04 2.71 2.58 2pngA16 ASP 53 HB3 0.01 0.16 0.02 -0.04 2.70 2.85 2pngA16 LEU 54 H 0.06 0.40 -0.66 -0.55 8.37 7.62 2pngA16 LEU 54 HA 0.02 0.17 0.70 -0.75 4.35 4.50 2pngA16 LEU 54 HB2 0.03 -0.02 -0.02 -0.04 1.64 1.59 2pngA16 LEU 54 HB3 0.01 -0.07 -0.05 -0.04 1.64 1.49 2pngA16 LEU 54 HG 0.03 -0.00 -0.07 -0.04 1.64 1.56 2pngA16 LEU 54 HD13 0.08 0.04 -0.14 -0.04 0.93 0.87 2pngA16 LEU 54 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2pngA16 VAL 55 H 0.01 0.47 0.01 -0.55 8.24 8.18 2pngA16 VAL 55 HA 0.01 0.02 0.63 -0.75 4.13 4.03 2pngA16 VAL 55 HB 0.01 0.01 0.19 -0.04 2.12 2.29 2pngA16 VAL 55 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2pngA16 VAL 55 HG23 0.01 0.06 -0.02 -0.04 0.95 0.96 2pngA16 LEU 56 H 0.01 0.30 0.11 -0.55 8.37 8.25 2pngA16 LEU 56 HA 0.00 0.22 0.89 -0.75 4.35 4.71 2pngA16 LEU 56 HB2 0.00 -0.07 0.12 -0.04 1.64 1.66 2pngA16 LEU 56 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2pngA16 LEU 56 HG 0.00 0.13 -0.16 -0.04 1.64 1.58 2pngA16 LEU 56 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2pngA16 LEU 56 HD23 0.00 0.03 -0.16 -0.04 0.89 0.72 2pngA16 PRO 57 HA 0.00 0.15 0.53 -0.51 4.44 4.61 2pngA16 PRO 57 HB2 0.00 -0.11 -0.03 -0.04 2.28 2.10 2pngA16 PRO 57 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2pngA16 PRO 57 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 2pngA16 PRO 57 HG3 0.00 0.12 -0.02 -0.04 2.03 2.09 2pngA16 PRO 57 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 2pngA16 PRO 57 HD3 0.00 0.56 0.27 -0.04 3.65 4.44 2pngA16 ILE 58 H 0.00 0.23 0.17 -0.55 8.25 8.10 2pngA16 ILE 58 HA 0.00 0.06 0.27 -0.75 4.18 3.76 2pngA16 ILE 58 HB 0.00 0.03 0.16 -0.04 1.89 2.04 2pngA16 ILE 58 HG12 0.00 0.07 0.03 -0.04 1.49 1.55 2pngA16 ILE 58 HG13 0.00 -0.05 0.05 -0.04 1.21 1.18 2pngA16 ILE 58 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 2pngA16 ILE 58 HD13 0.00 0.02 0.06 -0.04 0.88 0.92 2pngA16 ARG 59 H 0.00 0.12 -0.11 -0.55 8.46 7.92 2pngA16 ARG 59 HA 0.00 0.08 0.39 -0.75 4.34 4.05 2pngA16 ARG 59 HB2 0.00 0.07 0.06 -0.04 1.90 1.99 2pngA16 ARG 59 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 2pngA16 ARG 59 HG2 0.00 0.04 -0.20 -0.04 1.67 1.47 2pngA16 ARG 59 HG3 0.00 0.07 -0.06 -0.04 1.67 1.64 2pngA16 ARG 59 HD2 0.00 -0.20 -0.01 -0.04 3.22 2.96 2pngA16 ARG 59 HD3 0.00 0.06 -0.04 -0.04 3.22 3.20 2pngA16 GLU 60 H 0.00 0.37 -0.55 -0.55 8.60 7.88 2pngA16 GLU 60 HA 0.00 0.15 0.72 -0.75 4.29 4.41 2pngA16 GLU 60 HB2 0.00 0.10 0.03 -0.04 2.09 2.19 2pngA16 GLU 60 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 2pngA16 GLU 60 HG2 0.00 -0.11 -0.06 -0.04 2.34 2.13 2pngA16 GLU 60 HG3 0.00 0.06 0.02 -0.04 2.34 2.38 2pngA16 VAL 61 H 0.00 0.42 0.02 -0.55 8.24 8.13 2pngA16 VAL 61 HA 0.00 0.06 0.36 -0.75 4.13 3.80 2pngA16 VAL 61 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 2pngA16 VAL 61 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2pngA16 VAL 61 HG23 0.00 0.07 -0.18 -0.04 0.95 0.80 2pngA16 ARG 62 H 0.00 0.70 -0.14 -0.55 8.46 8.47 2pngA16 ARG 62 HA 0.00 -0.07 0.23 -0.75 4.34 3.75 2pngA16 ARG 62 HB2 0.00 0.15 0.03 -0.04 1.90 2.04 2pngA16 ARG 62 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 2pngA16 ARG 62 HG2 0.00 -0.11 -0.07 -0.04 1.67 1.45 2pngA16 ARG 62 HG3 0.00 0.13 -0.01 -0.04 1.67 1.75 2pngA16 ARG 62 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2pngA16 ARG 62 HD3 0.00 0.01 -0.03 -0.04 3.22 3.17 2pngA16 GLN 63 H 0.00 0.37 -0.62 -0.55 8.47 7.68 2pngA16 GLN 63 HA -0.00 0.08 0.57 -0.75 4.36 4.26 2pngA16 GLN 63 HB2 -0.00 0.14 -0.02 -0.04 2.15 2.23 2pngA16 GLN 63 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.04 2pngA16 GLN 63 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 2pngA16 GLN 63 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.30 2pngA16 GLN 63 HE21 0.00 -0.04 0.09 -0.04 6.97 6.98 2pngA16 GLN 63 HE22 0.00 0.51 0.37 -0.04 7.69 8.53 2pngA16 LEU 64 H -0.00 0.40 -0.27 -0.55 8.37 7.95 2pngA16 LEU 64 HA -0.00 0.10 0.47 -0.75 4.35 4.17 2pngA16 LEU 64 HB2 -0.00 0.08 0.21 -0.04 1.64 1.88 2pngA16 LEU 64 HB3 -0.00 -0.14 -0.03 -0.04 1.64 1.42 2pngA16 LEU 64 HG -0.00 0.12 0.14 -0.04 1.64 1.85 2pngA16 LEU 64 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 2pngA16 LEU 64 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 2pngA16 THR 65 H -0.00 0.14 0.12 -0.55 8.28 7.99 2pngA16 THR 65 HA -0.00 0.43 0.02 -0.75 4.39 4.08 2pngA16 THR 65 HB -0.00 0.34 0.10 -0.04 4.32 4.73 2pngA16 THR 65 HG23 -0.00 0.08 -0.18 -0.04 1.22 1.08 2pngA16 LEU 66 H -0.00 0.37 -0.64 -0.55 8.37 7.55 2pngA16 LEU 66 HA 0.00 0.03 0.30 -0.75 4.35 3.92 2pngA16 LEU 66 HB2 0.00 0.11 -0.12 -0.04 1.64 1.59 2pngA16 LEU 66 HB3 0.00 0.15 0.24 -0.04 1.64 1.98 2pngA16 LEU 66 HG 0.00 0.05 -0.07 -0.04 1.64 1.58 2pngA16 LEU 66 HD13 0.00 -0.02 -0.22 -0.04 0.93 0.65 2pngA16 LEU 66 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 2pngA16 ARG 67 H -0.00 0.92 0.13 -0.55 8.46 8.96 2pngA16 ARG 67 HA -0.00 0.08 0.59 -0.75 4.34 4.25 2pngA16 ARG 67 HB2 -0.00 0.15 0.17 -0.04 1.90 2.19 2pngA16 ARG 67 HB3 -0.00 0.01 0.12 -0.04 1.80 1.89 2pngA16 ARG 67 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.59 2pngA16 ARG 67 HG3 0.00 0.07 0.05 -0.04 1.67 1.74 2pngA16 ARG 67 HD2 -0.00 0.01 0.05 -0.04 3.22 3.24 2pngA16 ARG 67 HD3 0.00 -0.10 0.01 -0.04 3.22 3.09 2pngA16 LYS 68 H -0.00 0.09 -0.63 -0.55 8.42 7.32 2pngA16 LYS 68 HA -0.00 0.21 0.58 -0.75 4.32 4.35 2pngA16 LYS 68 HB2 -0.00 0.12 0.08 -0.04 1.87 2.02 2pngA16 LYS 68 HB3 -0.00 -0.18 0.01 -0.04 1.79 1.58 2pngA16 LYS 68 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.39 2pngA16 LYS 68 HG3 -0.00 0.06 0.06 -0.04 1.46 1.54 2pngA16 LYS 68 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 2pngA16 LYS 68 HD3 -0.00 0.06 -0.04 -0.04 1.68 1.65 2pngA16 LYS 68 HE2 -0.00 -0.09 0.08 -0.04 2.99 2.94 2pngA16 LYS 68 HE3 -0.00 0.13 0.03 -0.04 2.99 3.11 2pngA16 LEU 69 H -0.00 0.25 -0.64 -0.55 8.37 7.43 2pngA16 LEU 69 HA -0.01 0.12 0.35 -0.75 4.35 4.06 2pngA16 LEU 69 HB2 -0.00 0.31 0.08 -0.04 1.64 1.99 2pngA16 LEU 69 HB3 -0.01 -0.07 -0.10 -0.04 1.64 1.42 2pngA16 LEU 69 HG -0.00 -0.00 0.03 -0.04 1.64 1.63 2pngA16 LEU 69 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2pngA16 LEU 69 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2pngA16 GLN 70 H -0.01 0.24 -0.30 -0.55 8.47 7.85 2pngA16 GLN 70 HA -0.02 -0.01 0.40 -0.75 4.36 3.98 2pngA16 GLN 70 HB2 -0.01 0.08 0.06 -0.04 2.15 2.24 2pngA16 GLN 70 HB3 -0.01 -0.16 0.09 -0.04 2.02 1.90 2pngA16 GLN 70 HG2 -0.00 -0.08 0.08 -0.04 2.40 2.35 2pngA16 GLN 70 HG3 -0.00 0.17 -0.00 -0.04 2.39 2.51 2pngA16 GLN 70 HE21 -0.00 0.08 0.03 -0.04 6.97 7.04 2pngA16 GLN 70 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2pngA16 GLU 71 H -0.01 0.14 -0.70 -0.55 8.60 7.49 2pngA16 GLU 71 HA -0.01 0.12 0.60 -0.75 4.29 4.24 2pngA16 GLU 71 HB2 -0.00 0.16 0.15 -0.04 2.09 2.36 2pngA16 GLU 71 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.00 2pngA16 GLU 71 HG2 -0.00 0.08 0.08 -0.04 2.34 2.46 2pngA16 GLU 71 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 2pngA16 MET 72 H -0.01 0.34 -0.18 -0.55 8.47 8.07 2pngA16 MET 72 HA -0.01 0.14 0.57 -0.75 4.52 4.47 2pngA16 MET 72 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.19 2pngA16 MET 72 HB3 -0.01 -0.01 0.15 -0.04 2.03 2.12 2pngA16 MET 72 HG2 -0.01 0.14 0.00 -0.04 2.63 2.72 2pngA16 MET 72 HG3 -0.00 -0.06 -0.04 -0.04 2.56 2.42 2pngA16 MET 72 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 2pngA16 SER 73 H -0.02 0.18 -0.80 -0.55 8.46 7.27 2pngA16 SER 73 HA -0.05 0.06 0.33 -0.75 4.49 4.08 2pngA16 SER 73 HB2 -0.06 -0.11 0.06 -0.04 3.95 3.80 2pngA16 SER 73 HB3 -0.03 -0.08 0.13 -0.04 3.93 3.91 2pngA16 SER 74 H -0.03 0.27 -0.06 -0.55 8.46 8.09 2pngA16 SER 74 HA -0.01 0.05 0.26 -0.75 4.49 4.03 2pngA16 SER 74 HB2 -0.01 0.01 -0.24 -0.04 3.95 3.67 2pngA16 SER 74 HB3 -0.06 0.18 0.08 -0.04 3.93 4.09 2pngA16 LYS 75 H -0.08 -0.02 -0.76 -0.55 8.42 7.00 2pngA16 LYS 75 HA -0.02 0.21 0.71 -0.75 4.32 4.47 2pngA16 LYS 75 HB2 -0.18 0.08 -0.08 -0.04 1.87 1.66 2pngA16 LYS 75 HB3 -0.07 -0.09 -0.05 -0.04 1.79 1.54 2pngA16 LYS 75 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 2pngA16 LYS 75 HG3 -0.00 0.04 0.05 -0.04 1.46 1.51 2pngA16 LYS 75 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 2pngA16 LYS 75 HD3 -0.06 -0.04 -0.17 -0.04 1.68 1.38 2pngA16 LYS 75 HE2 -0.03 0.25 0.00 -0.04 2.99 3.17 2pngA16 LYS 75 HE3 -0.05 -0.08 -0.06 -0.04 2.99 2.77 2pngA16 ALA 76 H -0.02 0.15 0.00 -0.55 8.40 7.98 2pngA16 ALA 76 HA 0.00 0.12 0.34 -0.75 4.34 4.05 2pngA16 ALA 76 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.35 2pngA16 GLY 77 H -0.00 0.17 -0.06 -0.55 8.43 7.99 2pngA16 GLY 77 HA2 -0.01 0.25 0.66 -0.51 4.01 4.40 2pngA16 GLY 77 HA3 -0.00 -0.04 0.43 -0.51 4.01 3.89 2pngA16 SER 78 H -0.00 0.13 0.20 -0.55 8.46 8.25 2pngA16 SER 78 HA -0.00 0.23 0.77 -0.75 4.49 4.73 2pngA16 SER 78 HB2 0.00 -0.08 0.17 -0.04 3.95 4.00 2pngA16 SER 78 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 2pngA16 ASP 79 H 0.00 0.02 0.10 -0.55 8.40 7.97 2pngA16 ASP 79 HA 0.00 0.07 0.22 -0.75 4.63 4.16 2pngA16 ASP 79 HB2 0.00 0.21 -0.16 -0.04 2.71 2.72 2pngA16 ASP 79 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 2pngA16 THR 80 H 0.00 -0.10 -0.52 -0.55 8.28 7.12 2pngA16 THR 80 HA 0.00 0.12 0.29 -0.75 4.39 4.05 2pngA16 THR 80 HB 0.00 0.02 -0.03 -0.04 4.32 4.27 2pngA16 THR 80 HG23 0.00 0.04 -0.01 -0.04 1.22 1.21 2pngA16 GLU 81 H 0.00 0.10 0.03 -0.55 8.60 8.19 2pngA16 GLU 81 HA 0.00 0.26 0.62 -0.75 4.29 4.41 2pngA16 GLU 81 HB2 0.00 -0.14 0.16 -0.04 2.09 2.07 2pngA16 GLU 81 HB3 0.00 0.15 -0.12 -0.04 1.99 1.97 2pngA16 GLU 81 HG2 0.00 -0.05 -0.09 -0.04 2.34 2.17 2pngA16 GLU 81 HG3 0.00 -0.03 -0.21 -0.04 2.34 2.06 2pngA16 LEU 82 H 0.00 0.12 0.12 -0.55 8.37 8.07 2pngA16 LEU 82 HA 0.00 0.19 0.70 -0.75 4.35 4.49 2pngA16 LEU 82 HB2 0.00 -0.04 0.01 -0.04 1.64 1.57 2pngA16 LEU 82 HB3 0.00 0.08 -0.00 -0.04 1.64 1.68 2pngA16 LEU 82 HG 0.00 0.03 -0.02 -0.04 1.64 1.61 2pngA16 LEU 82 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 2pngA16 LEU 82 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.75 2pngA16 ALA 83 H 0.00 -0.11 -0.05 -0.55 8.40 7.69 2pngA16 ALA 83 HA 0.00 -0.05 0.34 -0.75 4.34 3.88 2pngA16 ALA 83 HB3 0.00 0.05 -0.01 -0.04 1.41 1.41 2pngA16 ALA 84 H 0.00 0.12 0.10 -0.55 8.40 8.08 2pngA16 ALA 84 HA 0.00 0.28 0.90 -0.75 4.34 4.76 2pngA16 ALA 84 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 2pngA16 PRO 85 HA 0.00 -0.04 0.47 -0.51 4.44 4.37 2pngA16 PRO 85 HB2 0.00 0.40 0.07 -0.04 2.28 2.71 2pngA16 PRO 85 HB3 0.00 -0.02 0.12 -0.04 2.02 2.09 2pngA16 PRO 85 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 2pngA16 PRO 85 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2pngA16 PRO 85 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 2pngA16 PRO 85 HD3 0.00 0.15 0.15 -0.04 3.65 3.90 2pngA16 LYS 86 H 0.00 0.10 0.20 -0.55 8.42 8.17 2pngA16 LYS 86 HA 0.00 0.11 0.44 -0.75 4.32 4.12 2pngA16 LYS 86 HB2 0.00 -0.03 0.08 -0.04 1.87 1.89 2pngA16 LYS 86 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 2pngA16 LYS 86 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 2pngA16 LYS 86 HG3 0.00 0.01 0.11 -0.04 1.46 1.53 2pngA16 LYS 86 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2pngA16 LYS 86 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 2pngA16 LYS 86 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2pngA16 LYS 86 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2pngA16 SER 87 H 0.00 0.05 -0.24 -0.55 8.46 7.73 2pngA16 SER 87 HA 0.00 0.21 0.91 -0.75 4.49 4.86 2pngA16 SER 87 HB2 0.00 -0.00 -0.07 -0.04 3.95 3.84 2pngA16 SER 87 HB3 0.00 0.06 -0.05 -0.04 3.93 3.89 2pngA16 LYS 88 H 0.00 0.13 0.09 -0.55 8.42 8.09 2pngA16 LYS 88 HA 0.00 0.17 0.58 -0.75 4.32 4.32 2pngA16 LYS 88 HB2 0.00 -0.11 0.05 -0.04 1.87 1.77 2pngA16 LYS 88 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 2pngA16 LYS 88 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 2pngA16 LYS 88 HG3 0.00 -0.02 0.08 -0.04 1.46 1.47 2pngA16 LYS 88 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 2pngA16 LYS 88 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2pngA16 LYS 88 HE2 0.00 -0.00 0.03 -0.04 2.99 2.97 2pngA16 LYS 88 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.90 2pngA16 ASN 89 H 0.00 -0.01 -0.10 -0.55 8.53 7.87 2pngA16 ASN 89 HA 0.00 0.14 0.03 -0.75 4.76 4.18 2pngA16 ASN 89 HB2 0.00 0.22 0.03 -0.04 2.88 3.09 2pngA16 ASN 89 HB3 0.00 -0.03 -0.10 -0.04 2.79 2.61 2pngA16 ASN 89 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2pngA16 ASN 89 HD22 0.00 0.00 0.00 -0.04 7.74 7.70