============================================================================= 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 6.607 11.009 4.271 -99.200 -91.000 HIS 52 0.900 -6.824 -1.526 5.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pngA11 GLY 1 HA2 -0.01 -0.03 0.12 -0.51 4.01 3.58 2pngA11 GLY 1 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.64 2pngA11 ASP 2 H -0.01 0.35 0.15 -0.55 8.40 8.34 2pngA11 ASP 2 HA -0.02 0.06 0.46 -0.75 4.63 4.38 2pngA11 ASP 2 HB2 -0.02 -0.05 0.08 -0.04 2.71 2.68 2pngA11 ASP 2 HB3 -0.01 0.13 -0.19 -0.04 2.70 2.59 2pngA11 GLY 3 H -0.03 0.22 0.01 -0.55 8.43 8.09 2pngA11 GLY 3 HA2 -0.03 0.04 0.38 -0.51 4.01 3.90 2pngA11 GLY 3 HA3 -0.02 0.17 0.91 -0.51 4.01 4.55 2pngA11 GLU 4 H -0.02 0.27 -0.04 -0.55 8.60 8.26 2pngA11 GLU 4 HA -0.08 0.22 1.03 -0.75 4.29 4.71 2pngA11 GLU 4 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 2pngA11 GLU 4 HB3 -0.00 0.10 0.25 -0.04 1.99 2.29 2pngA11 GLU 4 HG2 0.04 -0.04 0.06 -0.04 2.34 2.35 2pngA11 GLU 4 HG3 0.02 -0.13 -0.04 -0.04 2.34 2.15 2pngA11 ALA 5 H -0.06 0.32 -0.10 -0.55 8.40 8.01 2pngA11 ALA 5 HA -0.00 0.04 0.46 -0.75 4.34 4.08 2pngA11 ALA 5 HB3 -0.01 0.05 -0.16 -0.04 1.41 1.24 2pngA11 GLN 6 H 0.01 0.26 0.08 -0.55 8.47 8.28 2pngA11 GLN 6 HA -0.01 0.19 0.74 -0.75 4.36 4.53 2pngA11 GLN 6 HB2 0.06 -0.00 -0.15 -0.04 2.15 2.01 2pngA11 GLN 6 HB3 0.03 -0.12 -0.01 -0.04 2.02 1.88 2pngA11 GLN 6 HG2 -0.02 0.09 -0.01 -0.04 2.40 2.41 2pngA11 GLN 6 HG3 -0.05 -0.08 -0.46 -0.04 2.39 1.75 2pngA11 GLN 6 HE21 -0.08 0.04 -0.00 -0.04 6.97 6.89 2pngA11 GLN 6 HE22 0.08 0.04 -0.04 -0.04 7.69 7.74 2pngA11 ARG 7 H 0.00 0.15 0.10 -0.55 8.46 8.16 2pngA11 ARG 7 HA -0.01 0.17 0.65 -0.75 4.34 4.40 2pngA11 ARG 7 HB2 -0.02 0.01 0.00 -0.04 1.90 1.84 2pngA11 ARG 7 HB3 -0.02 0.05 0.08 -0.04 1.80 1.87 2pngA11 ARG 7 HG2 -0.01 -0.01 0.13 -0.04 1.67 1.74 2pngA11 ARG 7 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.65 2pngA11 ARG 7 HD2 -0.06 0.11 -0.09 -0.04 3.22 3.13 2pngA11 ARG 7 HD3 -0.04 0.01 0.01 -0.04 3.22 3.15 2pngA11 ASP 8 H 0.01 0.27 0.08 -0.55 8.40 8.21 2pngA11 ASP 8 HA 0.02 0.14 0.21 -0.75 4.63 4.25 2pngA11 ASP 8 HB2 0.01 0.50 0.32 -0.04 2.71 3.49 2pngA11 ASP 8 HB3 0.00 -0.20 -0.16 -0.04 2.70 2.30 2pngA11 LEU 9 H 0.01 0.19 0.09 -0.55 8.37 8.13 2pngA11 LEU 9 HA 0.03 0.26 0.70 -0.75 4.35 4.58 2pngA11 LEU 9 HB2 0.01 -0.04 -0.34 -0.04 1.64 1.23 2pngA11 LEU 9 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.60 2pngA11 LEU 9 HG 0.01 -0.04 -0.00 -0.04 1.64 1.56 2pngA11 LEU 9 HD13 -0.01 0.11 -0.11 -0.04 0.93 0.88 2pngA11 LEU 9 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 2pngA11 VAL 10 H 0.01 0.13 -0.00 -0.55 8.24 7.83 2pngA11 VAL 10 HA 0.02 0.08 0.60 -0.75 4.13 4.08 2pngA11 VAL 10 HB 0.01 0.06 0.11 -0.04 2.12 2.26 2pngA11 VAL 10 HG13 0.02 0.04 -0.12 -0.04 0.97 0.86 2pngA11 VAL 10 HG23 0.01 0.02 0.04 -0.04 0.95 0.97 2pngA11 LYS 11 H 0.01 0.01 -0.29 -0.55 8.42 7.60 2pngA11 LYS 11 HA 0.02 0.16 0.28 -0.75 4.32 4.03 2pngA11 LYS 11 HB2 -0.01 -0.03 -0.18 -0.04 1.87 1.62 2pngA11 LYS 11 HB3 -0.03 0.09 0.04 -0.04 1.79 1.85 2pngA11 LYS 11 HG2 -0.01 0.11 -0.05 -0.04 1.46 1.47 2pngA11 LYS 11 HG3 -0.00 0.05 -0.05 -0.04 1.46 1.41 2pngA11 LYS 11 HD2 0.01 -0.25 -0.07 -0.04 1.69 1.33 2pngA11 LYS 11 HD3 0.00 0.02 -0.03 -0.04 1.68 1.64 2pngA11 LYS 11 HE2 0.00 0.09 -0.01 -0.04 2.99 3.03 2pngA11 LYS 11 HE3 0.00 0.06 -0.04 -0.04 2.99 2.97 2pngA11 ALA 12 H 0.03 -0.10 -1.40 -0.55 8.40 6.38 2pngA11 ALA 12 HA 0.04 0.24 0.82 -0.75 4.34 4.69 2pngA11 ALA 12 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 2pngA11 VAL 13 H 0.03 0.75 0.21 -0.55 8.24 8.69 2pngA11 VAL 13 HA 0.03 0.05 0.32 -0.75 4.13 3.77 2pngA11 VAL 13 HB 0.02 -0.00 0.17 -0.04 2.12 2.27 2pngA11 VAL 13 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.85 2pngA11 VAL 13 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 2pngA11 ALA 14 H 0.04 0.31 0.08 -0.55 8.40 8.27 2pngA11 ALA 14 HA 0.02 0.05 0.43 -0.75 4.34 4.09 2pngA11 ALA 14 HB3 0.03 0.00 -0.10 -0.04 1.41 1.30 2pngA11 HIS 15 H 0.12 0.11 -0.56 -0.55 8.41 7.53 2pngA11 HIS 15 HA 0.00 0.19 0.35 -0.75 4.63 4.42 2pngA11 HIS 15 HB2 0.00 0.00 -0.08 -0.04 3.26 3.14 2pngA11 HIS 15 HB3 0.00 0.15 -0.03 -0.04 3.20 3.28 2pngA11 HIS 15 HD2 0.00 -0.03 -0.03 -0.04 6.97 6.87 2pngA11 HIS 15 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2pngA11 ILE 16 H 0.06 0.39 -0.28 -0.55 8.25 7.87 2pngA11 ILE 16 HA -0.05 0.05 0.46 -0.75 4.18 3.89 2pngA11 ILE 16 HB 0.01 0.26 0.21 -0.04 1.89 2.33 2pngA11 ILE 16 HG12 0.06 0.30 0.00 -0.04 1.49 1.81 2pngA11 ILE 16 HG13 0.03 -0.14 -0.04 -0.04 1.21 1.02 2pngA11 ILE 16 HG23 -0.00 -0.04 -0.11 -0.04 0.93 0.74 2pngA11 ILE 16 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2pngA11 LEU 17 H -0.01 0.32 -0.24 -0.55 8.37 7.90 2pngA11 LEU 17 HA -0.02 0.05 0.43 -0.75 4.35 4.06 2pngA11 LEU 17 HB2 -0.00 0.02 0.12 -0.04 1.64 1.74 2pngA11 LEU 17 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.64 2pngA11 LEU 17 HG 0.00 0.21 0.08 -0.04 1.64 1.88 2pngA11 LEU 17 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2pngA11 LEU 17 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 2pngA11 GLY 18 H -0.07 0.25 -0.48 -0.55 8.43 7.59 2pngA11 GLY 18 HA2 -0.11 0.08 0.28 -0.51 4.01 3.75 2pngA11 GLY 18 HA3 -0.05 0.12 0.79 -0.51 4.01 4.37 2pngA11 ILE 19 H -0.01 0.65 0.10 -0.55 8.25 8.44 2pngA11 ILE 19 HA 0.01 0.17 0.84 -0.75 4.18 4.44 2pngA11 ILE 19 HB 0.01 -0.19 -0.01 -0.04 1.89 1.65 2pngA11 ILE 19 HG12 -0.00 0.06 -0.18 -0.04 1.49 1.33 2pngA11 ILE 19 HG13 0.01 -0.08 -0.04 -0.04 1.21 1.07 2pngA11 ILE 19 HG23 0.00 0.02 -0.14 -0.04 0.93 0.77 2pngA11 ILE 19 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 2pngA11 ARG 20 H 0.02 -0.13 0.07 -0.55 8.46 7.88 2pngA11 ARG 20 HA 0.04 0.04 0.11 -0.75 4.34 3.77 2pngA11 ARG 20 HB2 0.08 0.24 -0.02 -0.04 1.90 2.16 2pngA11 ARG 20 HB3 0.04 -0.02 -0.11 -0.04 1.80 1.67 2pngA11 ARG 20 HG2 0.02 -0.01 -0.11 -0.04 1.67 1.53 2pngA11 ARG 20 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.60 2pngA11 ARG 20 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.09 2pngA11 ARG 20 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.12 2pngA11 ASP 21 H 0.02 -0.00 0.13 -0.55 8.40 7.99 2pngA11 ASP 21 HA 0.01 0.20 0.37 -0.75 4.63 4.46 2pngA11 ASP 21 HB2 0.01 -0.18 0.18 -0.04 2.71 2.68 2pngA11 ASP 21 HB3 0.01 0.08 0.05 -0.04 2.70 2.80 2pngA11 LEU 22 H 0.01 0.06 0.05 -0.55 8.37 7.95 2pngA11 LEU 22 HA 0.01 -0.02 0.21 -0.75 4.35 3.79 2pngA11 LEU 22 HB2 0.01 0.37 -0.25 -0.04 1.64 1.72 2pngA11 LEU 22 HB3 0.01 0.00 0.15 -0.04 1.64 1.75 2pngA11 LEU 22 HG 0.01 -0.02 -0.16 -0.04 1.64 1.43 2pngA11 LEU 22 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 2pngA11 LEU 22 HD23 0.01 0.04 -0.43 -0.04 0.89 0.47 2pngA11 ALA 23 H 0.01 -0.00 -0.29 -0.55 8.40 7.57 2pngA11 ALA 23 HA 0.00 0.20 0.45 -0.75 4.34 4.24 2pngA11 ALA 23 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 2pngA11 GLY 24 H 0.00 -0.12 -0.32 -0.55 8.43 7.45 2pngA11 GLY 24 HA2 0.00 0.22 0.57 -0.51 4.01 4.29 2pngA11 GLY 24 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 2pngA11 ILE 25 H 0.00 0.35 -0.17 -0.55 8.25 7.88 2pngA11 ILE 25 HA 0.00 0.26 0.81 -0.75 4.18 4.50 2pngA11 ILE 25 HB 0.00 -0.01 -0.09 -0.04 1.89 1.75 2pngA11 ILE 25 HG12 0.00 -0.30 -0.32 -0.04 1.49 0.83 2pngA11 ILE 25 HG13 0.00 -0.09 -0.03 -0.04 1.21 1.05 2pngA11 ILE 25 HG23 0.00 0.05 -0.04 -0.04 0.93 0.90 2pngA11 ILE 25 HD13 0.00 0.11 -0.05 -0.04 0.88 0.90 2pngA11 ASN 26 H 0.00 0.20 0.06 -0.55 8.53 8.24 2pngA11 ASN 26 HA 0.00 0.06 0.50 -0.75 4.76 4.56 2pngA11 ASN 26 HB2 0.00 0.05 0.17 -0.04 2.88 3.05 2pngA11 ASN 26 HB3 0.00 -0.04 0.02 -0.04 2.79 2.73 2pngA11 ASN 26 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 2pngA11 ASN 26 HD22 -0.00 0.06 -0.03 -0.04 7.74 7.73 2pngA11 LEU 27 H 0.00 0.36 0.32 -0.55 8.37 8.51 2pngA11 LEU 27 HA 0.00 0.08 0.61 -0.75 4.35 4.28 2pngA11 LEU 27 HB2 0.00 0.04 0.14 -0.04 1.64 1.78 2pngA11 LEU 27 HB3 0.00 -0.07 0.07 -0.04 1.64 1.60 2pngA11 LEU 27 HG 0.00 0.18 0.07 -0.04 1.64 1.85 2pngA11 LEU 27 HD13 0.00 0.03 0.06 -0.04 0.93 0.97 2pngA11 LEU 27 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 2pngA11 ASP 28 H 0.00 0.06 -0.09 -0.55 8.40 7.83 2pngA11 ASP 28 HA 0.00 0.15 0.44 -0.75 4.63 4.46 2pngA11 ASP 28 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 2pngA11 ASP 28 HB3 -0.00 0.05 0.15 -0.04 2.70 2.86 2pngA11 SER 29 H 0.00 0.18 -0.83 -0.55 8.46 7.26 2pngA11 SER 29 HA 0.00 0.14 0.90 -0.75 4.49 4.77 2pngA11 SER 29 HB2 0.00 0.10 0.02 -0.04 3.95 4.03 2pngA11 SER 29 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2pngA11 SER 30 H 0.00 0.12 0.19 -0.55 8.46 8.23 2pngA11 SER 30 HA 0.00 0.33 0.79 -0.75 4.49 4.85 2pngA11 SER 30 HB2 0.00 -0.11 0.17 -0.04 3.95 3.97 2pngA11 SER 30 HB3 0.00 0.10 0.14 -0.04 3.93 4.12 2pngA11 LEU 31 H 0.00 0.84 0.27 -0.55 8.37 8.94 2pngA11 LEU 31 HA 0.00 0.05 0.50 -0.75 4.35 4.14 2pngA11 LEU 31 HB2 0.00 0.15 0.08 -0.04 1.64 1.83 2pngA11 LEU 31 HB3 0.00 -0.15 0.07 -0.04 1.64 1.52 2pngA11 LEU 31 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2pngA11 LEU 31 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 2pngA11 LEU 31 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 2pngA11 ALA 32 H 0.00 0.28 -0.28 -0.55 8.40 7.85 2pngA11 ALA 32 HA 0.00 0.02 0.67 -0.75 4.34 4.28 2pngA11 ALA 32 HB3 0.00 0.04 0.06 -0.04 1.41 1.46 2pngA11 ASP 33 H 0.00 0.31 -0.25 -0.55 8.40 7.91 2pngA11 ASP 33 HA -0.00 0.11 0.50 -0.75 4.63 4.49 2pngA11 ASP 33 HB2 -0.00 -0.05 0.12 -0.04 2.71 2.74 2pngA11 ASP 33 HB3 -0.00 0.17 0.19 -0.04 2.70 3.02 2pngA11 LEU 34 H -0.00 0.22 -0.14 -0.55 8.37 7.91 2pngA11 LEU 34 HA -0.00 0.04 0.33 -0.75 4.35 3.97 2pngA11 LEU 34 HB2 0.00 0.02 0.02 -0.04 1.64 1.64 2pngA11 LEU 34 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.58 2pngA11 LEU 34 HG 0.00 0.25 -0.01 -0.04 1.64 1.84 2pngA11 LEU 34 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 2pngA11 LEU 34 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.77 2pngA11 GLY 35 H 0.00 0.38 -0.33 -0.55 8.43 7.94 2pngA11 GLY 35 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 2pngA11 GLY 35 HA3 -0.00 0.16 0.71 -0.51 4.01 4.37 2pngA11 LEU 36 H 0.00 0.23 0.17 -0.55 8.37 8.23 2pngA11 LEU 36 HA 0.00 0.06 0.97 -0.75 4.35 4.63 2pngA11 LEU 36 HB2 0.00 -0.23 -0.04 -0.04 1.64 1.34 2pngA11 LEU 36 HB3 0.00 0.11 -0.03 -0.04 1.64 1.68 2pngA11 LEU 36 HG 0.00 0.06 -0.00 -0.04 1.64 1.66 2pngA11 LEU 36 HD13 0.00 -0.01 -0.31 -0.04 0.93 0.57 2pngA11 LEU 36 HD23 0.00 -0.02 -0.27 -0.04 0.89 0.57 2pngA11 ASP 37 H 0.00 -0.16 0.15 -0.55 8.40 7.84 2pngA11 ASP 37 HA 0.00 0.04 0.26 -0.75 4.63 4.19 2pngA11 ASP 37 HB2 0.00 0.25 0.26 -0.04 2.71 3.18 2pngA11 ASP 37 HB3 0.00 -0.00 -0.15 -0.04 2.70 2.51 2pngA11 SER 38 H 0.00 0.00 0.14 -0.55 8.46 8.06 2pngA11 SER 38 HA 0.00 0.23 0.41 -0.75 4.49 4.38 2pngA11 SER 38 HB2 -0.00 0.09 0.14 -0.04 3.95 4.14 2pngA11 SER 38 HB3 0.00 0.13 0.10 -0.04 3.93 4.12 2pngA11 LEU 39 H 0.00 0.08 0.20 -0.55 8.37 8.11 2pngA11 LEU 39 HA 0.00 0.32 0.93 -0.75 4.35 4.85 2pngA11 LEU 39 HB2 0.00 0.10 0.04 -0.04 1.64 1.74 2pngA11 LEU 39 HB3 0.00 -0.01 0.15 -0.04 1.64 1.73 2pngA11 LEU 39 HG 0.01 -0.11 -0.17 -0.04 1.64 1.33 2pngA11 LEU 39 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 2pngA11 LEU 39 HD23 0.00 0.03 -0.01 -0.04 0.89 0.88 2pngA11 MET 40 H 0.00 0.11 0.16 -0.55 8.47 8.19 2pngA11 MET 40 HA 0.01 0.12 0.38 -0.75 4.52 4.28 2pngA11 MET 40 HB2 0.00 -0.11 0.15 -0.04 2.15 2.15 2pngA11 MET 40 HB3 0.00 0.08 0.00 -0.04 2.03 2.08 2pngA11 MET 40 HG2 0.00 0.05 0.05 -0.04 2.63 2.69 2pngA11 MET 40 HG3 0.00 -0.03 0.09 -0.04 2.56 2.59 2pngA11 MET 40 HE3 -0.00 -0.04 -0.16 -0.04 2.10 1.87 2pngA11 GLY 41 H 0.00 -0.04 -0.42 -0.55 8.43 7.43 2pngA11 GLY 41 HA2 0.01 0.09 0.17 -0.51 4.01 3.76 2pngA11 GLY 41 HA3 0.00 0.08 0.08 -0.51 4.01 3.66 2pngA11 VAL 42 H 0.01 0.26 -0.84 -0.55 8.24 7.12 2pngA11 VAL 42 HA 0.01 0.17 0.81 -0.75 4.13 4.36 2pngA11 VAL 42 HB 0.01 0.09 0.18 -0.04 2.12 2.35 2pngA11 VAL 42 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2pngA11 VAL 42 HG23 0.00 0.00 -0.07 -0.04 0.95 0.85 2pngA11 GLU 43 H 0.01 0.71 0.16 -0.55 8.60 8.93 2pngA11 GLU 43 HA 0.01 0.10 0.28 -0.75 4.29 3.92 2pngA11 GLU 43 HB2 0.01 0.05 0.07 -0.04 2.09 2.19 2pngA11 GLU 43 HB3 0.02 -0.03 0.09 -0.04 1.99 2.02 2pngA11 GLU 43 HG2 0.03 0.02 -0.07 -0.04 2.34 2.28 2pngA11 GLU 43 HG3 0.02 -0.04 -0.15 -0.04 2.34 2.13 2pngA11 VAL 44 H 0.01 0.41 -0.20 -0.55 8.24 7.91 2pngA11 VAL 44 HA 0.02 0.04 0.33 -0.75 4.13 3.76 2pngA11 VAL 44 HB 0.01 0.03 0.03 -0.04 2.12 2.15 2pngA11 VAL 44 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 2pngA11 VAL 44 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 2pngA11 ARG 45 H 0.01 0.16 -0.47 -0.55 8.46 7.61 2pngA11 ARG 45 HA 0.01 0.04 0.32 -0.75 4.34 3.96 2pngA11 ARG 45 HB2 0.01 0.26 0.20 -0.04 1.90 2.33 2pngA11 ARG 45 HB3 0.01 0.10 0.18 -0.04 1.80 2.05 2pngA11 ARG 45 HG2 0.01 -0.08 0.04 -0.04 1.67 1.60 2pngA11 ARG 45 HG3 0.01 0.05 0.12 -0.04 1.67 1.81 2pngA11 ARG 45 HD2 0.01 0.00 0.03 -0.04 3.22 3.21 2pngA11 ARG 45 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 2pngA11 GLN 46 H 0.01 0.69 -0.20 -0.55 8.47 8.43 2pngA11 GLN 46 HA 0.01 -0.03 0.40 -0.75 4.36 3.99 2pngA11 GLN 46 HB2 0.01 0.08 0.04 -0.04 2.15 2.24 2pngA11 GLN 46 HB3 0.01 -0.00 0.14 -0.04 2.02 2.12 2pngA11 GLN 46 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 2pngA11 GLN 46 HG3 0.01 0.07 0.03 -0.04 2.39 2.46 2pngA11 GLN 46 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2pngA11 GLN 46 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 2pngA11 ILE 47 H 0.03 0.33 -0.65 -0.55 8.25 7.41 2pngA11 ILE 47 HA 0.03 0.22 1.07 -0.75 4.18 4.75 2pngA11 ILE 47 HB 0.05 0.03 0.19 -0.04 1.89 2.13 2pngA11 ILE 47 HG12 0.03 -0.00 -0.02 -0.04 1.49 1.45 2pngA11 ILE 47 HG13 0.03 0.39 0.00 -0.04 1.21 1.59 2pngA11 ILE 47 HG23 0.09 -0.02 -0.06 -0.04 0.93 0.90 2pngA11 ILE 47 HD13 0.03 -0.05 -0.03 -0.04 0.88 0.79 2pngA11 LEU 48 H 0.05 0.55 0.19 -0.55 8.37 8.62 2pngA11 LEU 48 HA 0.13 0.10 0.48 -0.75 4.35 4.30 2pngA11 LEU 48 HB2 0.02 -0.01 0.21 -0.04 1.64 1.83 2pngA11 LEU 48 HB3 0.02 0.06 0.08 -0.04 1.64 1.76 2pngA11 LEU 48 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 2pngA11 LEU 48 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 2pngA11 LEU 48 HD23 0.02 -0.05 0.05 -0.04 0.89 0.87 2pngA11 GLU 49 H 0.03 0.39 0.20 -0.55 8.60 8.67 2pngA11 GLU 49 HA 0.03 0.02 -0.11 -0.75 4.29 3.48 2pngA11 GLU 49 HB2 0.02 -0.07 0.15 -0.04 2.09 2.14 2pngA11 GLU 49 HB3 0.02 0.10 0.16 -0.04 1.99 2.23 2pngA11 GLU 49 HG2 0.01 0.05 -0.36 -0.04 2.34 2.01 2pngA11 GLU 49 HG3 0.01 -0.04 -0.17 -0.04 2.34 2.10 2pngA11 ARG 50 H 0.02 0.28 -0.06 -0.55 8.46 8.15 2pngA11 ARG 50 HA 0.01 0.04 0.24 -0.75 4.34 3.87 2pngA11 ARG 50 HB2 0.01 -0.08 0.08 -0.04 1.90 1.86 2pngA11 ARG 50 HB3 0.01 0.18 0.08 -0.04 1.80 2.03 2pngA11 ARG 50 HG2 -0.01 0.06 -0.21 -0.04 1.67 1.48 2pngA11 ARG 50 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 2pngA11 ARG 50 HD2 0.00 -0.08 0.04 -0.04 3.22 3.13 2pngA11 ARG 50 HD3 0.00 0.17 0.12 -0.04 3.22 3.48 2pngA11 GLU 51 H 0.02 0.13 -0.53 -0.55 8.60 7.68 2pngA11 GLU 51 HA -0.05 0.17 0.70 -0.75 4.29 4.36 2pngA11 GLU 51 HB2 -0.06 0.22 0.22 -0.04 2.09 2.43 2pngA11 GLU 51 HB3 -0.16 -0.04 0.07 -0.04 1.99 1.82 2pngA11 GLU 51 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.21 2pngA11 GLU 51 HG3 -0.01 0.18 0.11 -0.04 2.34 2.57 2pngA11 HIS 52 H 0.10 0.38 0.09 -0.55 8.41 8.43 2pngA11 HIS 52 HA 0.00 0.13 0.64 -0.75 4.63 4.65 2pngA11 HIS 52 HB2 0.00 0.04 0.19 -0.04 3.26 3.45 2pngA11 HIS 52 HB3 0.00 -0.06 0.16 -0.04 3.20 3.26 2pngA11 HIS 52 HD2 0.00 0.02 -0.05 -0.04 6.97 6.89 2pngA11 HIS 52 HE1 -0.00 -0.04 -0.08 -0.04 7.75 7.58 2pngA11 ASP 53 H 0.06 0.20 -0.39 -0.55 8.40 7.72 2pngA11 ASP 53 HA 0.03 0.30 0.28 -0.75 4.63 4.48 2pngA11 ASP 53 HB2 0.03 0.18 0.02 -0.04 2.71 2.91 2pngA11 ASP 53 HB3 0.02 -0.13 0.18 -0.04 2.70 2.73 2pngA11 LEU 54 H 0.07 0.42 -0.39 -0.55 8.37 7.93 2pngA11 LEU 54 HA 0.02 0.09 0.51 -0.75 4.35 4.21 2pngA11 LEU 54 HB2 0.02 -0.03 0.00 -0.04 1.64 1.59 2pngA11 LEU 54 HB3 0.00 -0.06 -0.14 -0.04 1.64 1.40 2pngA11 LEU 54 HG -0.00 0.00 -0.06 -0.04 1.64 1.53 2pngA11 LEU 54 HD13 0.02 0.03 -0.11 -0.04 0.93 0.83 2pngA11 LEU 54 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 2pngA11 VAL 55 H 0.01 0.32 0.12 -0.55 8.24 8.15 2pngA11 VAL 55 HA 0.01 0.04 0.56 -0.75 4.13 3.99 2pngA11 VAL 55 HB 0.01 -0.01 0.20 -0.04 2.12 2.28 2pngA11 VAL 55 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2pngA11 VAL 55 HG23 0.01 0.06 0.01 -0.04 0.95 0.98 2pngA11 LEU 56 H 0.01 0.45 0.14 -0.55 8.37 8.42 2pngA11 LEU 56 HA 0.00 0.22 0.92 -0.75 4.35 4.73 2pngA11 LEU 56 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 2pngA11 LEU 56 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 2pngA11 LEU 56 HG 0.00 0.11 -0.24 -0.04 1.64 1.47 2pngA11 LEU 56 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2pngA11 LEU 56 HD23 -0.00 0.03 -0.18 -0.04 0.89 0.69 2pngA11 PRO 57 HA 0.00 0.21 0.57 -0.51 4.44 4.71 2pngA11 PRO 57 HB2 0.00 -0.24 0.02 -0.04 2.28 2.02 2pngA11 PRO 57 HB3 0.00 0.12 0.11 -0.04 2.02 2.21 2pngA11 PRO 57 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 2pngA11 PRO 57 HG3 0.00 0.14 -0.03 -0.04 2.03 2.10 2pngA11 PRO 57 HD2 0.00 -0.01 0.13 -0.04 3.68 3.75 2pngA11 PRO 57 HD3 0.00 0.54 0.20 -0.04 3.65 4.35 2pngA11 ILE 58 H 0.00 0.27 0.16 -0.55 8.25 8.14 2pngA11 ILE 58 HA 0.00 0.05 0.40 -0.75 4.18 3.87 2pngA11 ILE 58 HB 0.00 0.03 0.14 -0.04 1.89 2.03 2pngA11 ILE 58 HG12 0.00 0.09 0.03 -0.04 1.49 1.56 2pngA11 ILE 58 HG13 0.00 -0.04 0.00 -0.04 1.21 1.13 2pngA11 ILE 58 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 2pngA11 ILE 58 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 2pngA11 ARG 59 H 0.00 0.04 -0.46 -0.55 8.46 7.49 2pngA11 ARG 59 HA 0.00 0.10 0.21 -0.75 4.34 3.90 2pngA11 ARG 59 HB2 0.00 -0.00 -0.03 -0.04 1.90 1.83 2pngA11 ARG 59 HB3 0.00 0.07 0.04 -0.04 1.80 1.87 2pngA11 ARG 59 HG2 0.00 0.06 0.01 -0.04 1.67 1.70 2pngA11 ARG 59 HG3 0.00 0.03 -0.01 -0.04 1.67 1.65 2pngA11 ARG 59 HD2 0.00 -0.24 0.04 -0.04 3.22 2.98 2pngA11 ARG 59 HD3 0.00 0.06 0.02 -0.04 3.22 3.26 2pngA11 GLU 60 H 0.00 0.38 -0.60 -0.55 8.60 7.84 2pngA11 GLU 60 HA -0.00 0.21 0.85 -0.75 4.29 4.60 2pngA11 GLU 60 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 2pngA11 GLU 60 HB3 -0.00 -0.00 -0.03 -0.04 1.99 1.91 2pngA11 GLU 60 HG2 -0.00 -0.08 -0.12 -0.04 2.34 2.10 2pngA11 GLU 60 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.34 2pngA11 VAL 61 H 0.00 0.60 0.05 -0.55 8.24 8.34 2pngA11 VAL 61 HA 0.00 0.03 0.18 -0.75 4.13 3.58 2pngA11 VAL 61 HB 0.00 -0.04 -0.04 -0.04 2.12 2.00 2pngA11 VAL 61 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.79 2pngA11 VAL 61 HG23 0.00 0.05 -0.15 -0.04 0.95 0.81 2pngA11 ARG 62 H 0.00 0.57 -0.31 -0.55 8.46 8.17 2pngA11 ARG 62 HA 0.00 0.00 0.18 -0.75 4.34 3.77 2pngA11 ARG 62 HB2 0.00 0.05 0.09 -0.04 1.90 2.01 2pngA11 ARG 62 HB3 0.00 0.07 -0.03 -0.04 1.80 1.80 2pngA11 ARG 62 HG2 0.00 -0.10 0.06 -0.04 1.67 1.59 2pngA11 ARG 62 HG3 0.00 -0.05 -0.02 -0.04 1.67 1.56 2pngA11 ARG 62 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 2pngA11 ARG 62 HD3 0.00 0.03 -0.02 -0.04 3.22 3.18 2pngA11 GLN 63 H -0.00 0.47 -0.44 -0.55 8.47 7.95 2pngA11 GLN 63 HA -0.00 0.11 0.79 -0.75 4.36 4.51 2pngA11 GLN 63 HB2 -0.00 0.11 0.02 -0.04 2.15 2.23 2pngA11 GLN 63 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 2pngA11 GLN 63 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.35 2pngA11 GLN 63 HG3 -0.00 -0.03 -0.14 -0.04 2.39 2.19 2pngA11 GLN 63 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 2pngA11 GLN 63 HE22 -0.00 0.40 -0.25 -0.04 7.69 7.79 2pngA11 LEU 64 H 0.00 0.28 -0.39 -0.55 8.37 7.71 2pngA11 LEU 64 HA -0.00 0.05 0.54 -0.75 4.35 4.19 2pngA11 LEU 64 HB2 0.00 0.10 0.05 -0.04 1.64 1.75 2pngA11 LEU 64 HB3 0.00 -0.15 -0.07 -0.04 1.64 1.38 2pngA11 LEU 64 HG -0.00 0.07 0.01 -0.04 1.64 1.67 2pngA11 LEU 64 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 2pngA11 LEU 64 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.67 2pngA11 THR 65 H -0.00 -0.02 0.08 -0.55 8.28 7.79 2pngA11 THR 65 HA 0.00 0.30 0.93 -0.75 4.39 4.86 2pngA11 THR 65 HB 0.00 0.42 0.14 -0.04 4.32 4.84 2pngA11 THR 65 HG23 -0.00 0.03 -0.14 -0.04 1.22 1.07 2pngA11 LEU 66 H 0.00 -0.09 0.13 -0.55 8.37 7.87 2pngA11 LEU 66 HA 0.01 0.14 0.43 -0.75 4.35 4.17 2pngA11 LEU 66 HB2 0.00 0.32 -0.06 -0.04 1.64 1.87 2pngA11 LEU 66 HB3 0.00 -0.07 0.12 -0.04 1.64 1.65 2pngA11 LEU 66 HG 0.01 0.06 -0.05 -0.04 1.64 1.62 2pngA11 LEU 66 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.63 2pngA11 LEU 66 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 2pngA11 ARG 67 H 0.00 0.32 0.22 -0.55 8.46 8.45 2pngA11 ARG 67 HA 0.00 0.07 0.49 -0.75 4.34 4.15 2pngA11 ARG 67 HB2 0.00 0.06 0.13 -0.04 1.90 2.06 2pngA11 ARG 67 HB3 0.00 0.06 0.17 -0.04 1.80 2.00 2pngA11 ARG 67 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 2pngA11 ARG 67 HG3 0.00 0.12 0.05 -0.04 1.67 1.80 2pngA11 ARG 67 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 2pngA11 ARG 67 HD3 0.01 -0.11 -0.10 -0.04 3.22 2.98 2pngA11 LYS 68 H 0.00 -0.11 -0.38 -0.55 8.42 7.37 2pngA11 LYS 68 HA -0.00 0.21 0.64 -0.75 4.32 4.41 2pngA11 LYS 68 HB2 -0.00 0.08 0.10 -0.04 1.87 2.00 2pngA11 LYS 68 HB3 -0.00 -0.15 0.04 -0.04 1.79 1.63 2pngA11 LYS 68 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.30 2pngA11 LYS 68 HG3 -0.01 0.06 0.05 -0.04 1.46 1.52 2pngA11 LYS 68 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.59 2pngA11 LYS 68 HD3 -0.01 0.08 -0.06 -0.04 1.68 1.66 2pngA11 LYS 68 HE2 -0.00 -0.08 0.03 -0.04 2.99 2.89 2pngA11 LYS 68 HE3 -0.00 0.11 -0.00 -0.04 2.99 3.05 2pngA11 LEU 69 H 0.00 0.35 -0.30 -0.55 8.37 7.87 2pngA11 LEU 69 HA -0.01 0.17 0.33 -0.75 4.35 4.09 2pngA11 LEU 69 HB2 0.01 0.24 0.10 -0.04 1.64 1.94 2pngA11 LEU 69 HB3 0.01 -0.12 -0.19 -0.04 1.64 1.30 2pngA11 LEU 69 HG 0.01 0.01 -0.04 -0.04 1.64 1.57 2pngA11 LEU 69 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 2pngA11 LEU 69 HD23 0.00 0.00 -0.15 -0.04 0.89 0.71 2pngA11 GLN 70 H 0.00 0.20 -0.17 -0.55 8.47 7.96 2pngA11 GLN 70 HA -0.00 -0.05 0.53 -0.75 4.36 4.08 2pngA11 GLN 70 HB2 0.00 0.12 0.12 -0.04 2.15 2.35 2pngA11 GLN 70 HB3 0.00 -0.22 0.16 -0.04 2.02 1.93 2pngA11 GLN 70 HG2 0.00 -0.14 0.16 -0.04 2.40 2.39 2pngA11 GLN 70 HG3 -0.00 0.19 0.04 -0.04 2.39 2.58 2pngA11 GLN 70 HE21 0.00 0.06 0.06 -0.04 6.97 7.05 2pngA11 GLN 70 HE22 0.00 0.05 0.03 -0.04 7.69 7.73 2pngA11 GLU 71 H -0.01 0.14 -0.52 -0.55 8.60 7.66 2pngA11 GLU 71 HA -0.01 0.08 0.43 -0.75 4.29 4.04 2pngA11 GLU 71 HB2 -0.01 0.04 0.17 -0.04 2.09 2.26 2pngA11 GLU 71 HB3 -0.01 0.13 0.20 -0.04 1.99 2.27 2pngA11 GLU 71 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.26 2pngA11 GLU 71 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.37 2pngA11 MET 72 H -0.02 0.23 -0.53 -0.55 8.47 7.61 2pngA11 MET 72 HA -0.04 0.17 0.75 -0.75 4.52 4.65 2pngA11 MET 72 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.12 2pngA11 MET 72 HB3 -0.04 -0.02 0.12 -0.04 2.03 2.05 2pngA11 MET 72 HG2 -0.02 0.02 -0.14 -0.04 2.63 2.45 2pngA11 MET 72 HG3 -0.02 0.26 -0.04 -0.04 2.56 2.72 2pngA11 MET 72 HE3 -0.02 0.01 -0.05 -0.04 2.10 2.00 2pngA11 SER 73 H -0.03 0.30 -0.47 -0.55 8.46 7.70 2pngA11 SER 73 HA -0.05 0.07 0.32 -0.75 4.49 4.08 2pngA11 SER 73 HB2 0.01 -0.09 0.07 -0.04 3.95 3.90 2pngA11 SER 73 HB3 -0.01 -0.18 0.23 -0.04 3.93 3.93 2pngA11 SER 74 H -0.07 0.12 -0.20 -0.55 8.46 7.77 2pngA11 SER 74 HA -0.08 0.04 0.15 -0.75 4.49 3.85 2pngA11 SER 74 HB2 -0.21 0.03 -0.24 -0.04 3.95 3.49 2pngA11 SER 74 HB3 -0.65 0.21 -0.12 -0.04 3.93 3.33 2pngA11 LYS 75 H -0.01 0.03 -0.28 -0.55 8.42 7.61 2pngA11 LYS 75 HA 0.13 0.13 0.61 -0.75 4.32 4.44 2pngA11 LYS 75 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 2pngA11 LYS 75 HB3 0.05 0.03 -0.09 -0.04 1.79 1.74 2pngA11 LYS 75 HG2 0.12 0.11 -0.25 -0.04 1.46 1.40 2pngA11 LYS 75 HG3 0.03 -0.15 -0.23 -0.04 1.46 1.08 2pngA11 LYS 75 HD2 0.04 0.10 -0.39 -0.04 1.69 1.40 2pngA11 LYS 75 HD3 0.04 -0.27 -0.28 -0.04 1.68 1.14 2pngA11 LYS 75 HE2 0.02 0.05 -0.05 -0.04 2.99 2.96 2pngA11 LYS 75 HE3 0.01 0.36 -0.06 -0.04 2.99 3.26 2pngA11 ALA 76 H 0.07 0.23 0.14 -0.55 8.40 8.29 2pngA11 ALA 76 HA 0.02 0.21 0.92 -0.75 4.34 4.73 2pngA11 ALA 76 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 2pngA11 GLY 77 H 0.04 0.01 0.05 -0.55 8.43 7.99 2pngA11 GLY 77 HA2 0.01 0.25 0.38 -0.51 4.01 4.14 2pngA11 GLY 77 HA3 0.01 0.08 0.40 -0.51 4.01 4.00 2pngA11 SER 78 H 0.01 0.79 -0.02 -0.55 8.46 8.69 2pngA11 SER 78 HA 0.01 0.14 0.89 -0.75 4.49 4.77 2pngA11 SER 78 HB2 0.00 0.00 -0.08 -0.04 3.95 3.84 2pngA11 SER 78 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2pngA11 ASP 79 H 0.00 0.16 0.16 -0.55 8.40 8.17 2pngA11 ASP 79 HA 0.01 0.23 0.93 -0.75 4.63 5.04 2pngA11 ASP 79 HB2 0.01 -0.08 0.14 -0.04 2.71 2.73 2pngA11 ASP 79 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 2pngA11 THR 80 H 0.00 0.13 0.13 -0.55 8.28 8.00 2pngA11 THR 80 HA 0.00 0.26 0.81 -0.75 4.39 4.71 2pngA11 THR 80 HB 0.00 0.05 -0.10 -0.04 4.32 4.24 2pngA11 THR 80 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 2pngA11 GLU 81 H 0.00 0.02 -0.06 -0.55 8.60 8.02 2pngA11 GLU 81 HA 0.00 0.10 0.37 -0.75 4.29 4.01 2pngA11 GLU 81 HB2 0.00 0.02 -0.02 -0.04 2.09 2.05 2pngA11 GLU 81 HB3 0.00 0.04 0.01 -0.04 1.99 1.99 2pngA11 GLU 81 HG2 0.00 0.04 0.00 -0.04 2.34 2.35 2pngA11 GLU 81 HG3 0.00 -0.14 0.08 -0.04 2.34 2.25 2pngA11 LEU 82 H 0.00 0.15 0.10 -0.55 8.37 8.07 2pngA11 LEU 82 HA 0.00 0.21 0.93 -0.75 4.35 4.74 2pngA11 LEU 82 HB2 0.00 -0.03 0.19 -0.04 1.64 1.76 2pngA11 LEU 82 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 2pngA11 LEU 82 HG 0.00 0.05 -0.09 -0.04 1.64 1.56 2pngA11 LEU 82 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2pngA11 LEU 82 HD23 0.00 0.04 -0.13 -0.04 0.89 0.76 2pngA11 ALA 83 H 0.00 0.26 -0.03 -0.55 8.40 8.08 2pngA11 ALA 83 HA 0.00 0.12 0.82 -0.75 4.34 4.53 2pngA11 ALA 83 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2pngA11 ALA 84 H 0.00 0.42 0.03 -0.55 8.40 8.31 2pngA11 ALA 84 HA 0.00 0.07 0.40 -0.75 4.34 4.06 2pngA11 ALA 84 HB3 0.00 0.04 -0.08 -0.04 1.41 1.32 2pngA11 PRO 85 HA 0.00 0.00 0.48 -0.51 4.44 4.41 2pngA11 PRO 85 HB2 0.00 0.23 -0.01 -0.04 2.28 2.46 2pngA11 PRO 85 HB3 0.00 -0.03 0.13 -0.04 2.02 2.07 2pngA11 PRO 85 HG2 0.00 0.07 0.07 -0.04 2.03 2.13 2pngA11 PRO 85 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2pngA11 PRO 85 HD2 0.00 0.13 0.17 -0.04 3.68 3.95 2pngA11 PRO 85 HD3 0.00 0.12 0.14 -0.04 3.65 3.87 2pngA11 LYS 86 H 0.00 0.05 0.20 -0.55 8.42 8.12 2pngA11 LYS 86 HA 0.00 0.19 0.49 -0.75 4.32 4.24 2pngA11 LYS 86 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 2pngA11 LYS 86 HB3 0.00 0.01 0.07 -0.04 1.79 1.82 2pngA11 LYS 86 HG2 0.00 -0.02 0.10 -0.04 1.46 1.49 2pngA11 LYS 86 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2pngA11 LYS 86 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2pngA11 LYS 86 HD3 0.00 0.10 -0.15 -0.04 1.68 1.59 2pngA11 LYS 86 HE2 0.00 0.06 0.05 -0.04 2.99 3.05 2pngA11 LYS 86 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2pngA11 SER 87 H 0.00 -0.04 -0.00 -0.55 8.46 7.87 2pngA11 SER 87 HA 0.00 0.10 0.73 -0.75 4.49 4.57 2pngA11 SER 87 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2pngA11 SER 87 HB3 0.00 -0.03 0.12 -0.04 3.93 3.97 2pngA11 LYS 88 H 0.00 0.12 0.15 -0.55 8.42 8.14 2pngA11 LYS 88 HA 0.00 0.25 0.85 -0.75 4.32 4.66 2pngA11 LYS 88 HB2 0.00 -0.08 0.05 -0.04 1.87 1.79 2pngA11 LYS 88 HB3 0.00 0.11 -0.06 -0.04 1.79 1.80 2pngA11 LYS 88 HG2 0.00 0.01 -0.01 -0.04 1.46 1.43 2pngA11 LYS 88 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 2pngA11 LYS 88 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 2pngA11 LYS 88 HD3 0.00 -0.02 -0.17 -0.04 1.68 1.45 2pngA11 LYS 88 HE2 0.00 -0.05 -0.23 -0.04 2.99 2.67 2pngA11 LYS 88 HE3 0.00 0.03 -0.06 -0.04 2.99 2.91 2pngA11 ASN 89 H 0.00 0.23 0.04 -0.55 8.53 8.25 2pngA11 ASN 89 HA 0.00 0.15 0.31 -0.75 4.76 4.46 2pngA11 ASN 89 HB2 0.00 0.11 -0.17 -0.04 2.88 2.78 2pngA11 ASN 89 HB3 0.00 0.01 -0.04 -0.04 2.79 2.71 2pngA11 ASN 89 HD21 0.00 -0.00 0.02 -0.04 7.03 7.00 2pngA11 ASN 89 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71