============================================================================= 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 8 0.900 10.439 4.013 16.230 -99.200 -91.000 TYR 71 0.840 12.033 -2.429 9.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4mA15 GLY 1 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.64 1x4mA15 GLY 1 HA3 -0.00 -0.09 0.23 -0.51 4.01 3.63 1x4mA15 SER 2 H -0.00 0.10 0.10 -0.55 8.46 8.11 1x4mA15 SER 2 HA -0.00 -0.01 0.33 -0.75 4.49 4.06 1x4mA15 SER 2 HB2 -0.00 -0.02 -0.10 -0.04 3.95 3.78 1x4mA15 SER 2 HB3 -0.00 0.11 0.12 -0.04 3.93 4.12 1x4mA15 SER 3 H -0.00 0.11 -0.24 -0.55 8.46 7.77 1x4mA15 SER 3 HA -0.00 0.12 0.62 -0.75 4.49 4.47 1x4mA15 SER 3 HB2 -0.00 -0.12 0.06 -0.04 3.95 3.84 1x4mA15 SER 3 HB3 -0.00 0.21 -0.18 -0.04 3.93 3.91 1x4mA15 GLY 4 H -0.01 0.11 0.02 -0.55 8.43 8.01 1x4mA15 GLY 4 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 1x4mA15 GLY 4 HA3 -0.01 0.23 0.89 -0.51 4.01 4.61 1x4mA15 SER 5 H -0.01 0.15 0.04 -0.55 8.46 8.09 1x4mA15 SER 5 HA -0.01 0.25 0.92 -0.75 4.49 4.89 1x4mA15 SER 5 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 1x4mA15 SER 5 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 1x4mA15 SER 6 H -0.01 0.24 -0.08 -0.55 8.46 8.06 1x4mA15 SER 6 HA -0.03 -0.00 0.51 -0.75 4.49 4.21 1x4mA15 SER 6 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.92 1x4mA15 SER 6 HB3 -0.01 0.07 0.04 -0.04 3.93 3.99 1x4mA15 GLY 7 H -0.07 0.08 0.14 -0.55 8.43 8.03 1x4mA15 GLY 7 HA2 -0.02 0.10 0.38 -0.51 4.01 3.96 1x4mA15 GLY 7 HA3 -0.12 -0.05 0.43 -0.51 4.01 3.76 1x4mA15 HIS 8 H -0.38 0.17 0.16 -0.55 8.41 7.81 1x4mA15 HIS 8 HA -0.01 0.19 0.85 -0.75 4.63 4.91 1x4mA15 HIS 8 HB2 -0.00 0.01 -0.06 -0.04 3.26 3.17 1x4mA15 HIS 8 HB3 -0.01 0.05 -0.13 -0.04 3.20 3.07 1x4mA15 HIS 8 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.91 1x4mA15 HIS 8 HE1 0.01 -0.07 0.02 -0.04 7.75 7.67 1x4mA15 GLY 9 H 0.10 0.14 0.07 -0.55 8.43 8.19 1x4mA15 GLY 9 HA2 0.03 0.20 0.94 -0.51 4.01 4.67 1x4mA15 GLY 9 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 1x4mA15 ASP 10 H 0.05 0.18 0.20 -0.55 8.40 8.28 1x4mA15 ASP 10 HA 0.04 0.18 0.74 -0.75 4.63 4.84 1x4mA15 ASP 10 HB2 0.03 -0.00 -0.20 -0.04 2.71 2.50 1x4mA15 ASP 10 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.64 1x4mA15 GLY 11 H 0.01 0.27 0.12 -0.55 8.43 8.29 1x4mA15 GLY 11 HA2 0.00 0.02 0.30 -0.51 4.01 3.83 1x4mA15 GLY 11 HA3 -0.00 0.13 0.47 -0.51 4.01 4.10 1x4mA15 PRO 12 HA -0.01 -0.01 0.48 -0.51 4.44 4.39 1x4mA15 PRO 12 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 1x4mA15 PRO 12 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1x4mA15 PRO 12 HG2 -0.01 0.05 0.15 -0.04 2.03 2.18 1x4mA15 PRO 12 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 1x4mA15 PRO 12 HD2 -0.01 0.13 0.20 -0.04 3.68 3.96 1x4mA15 PRO 12 HD3 -0.00 0.11 0.19 -0.04 3.65 3.91 1x4mA15 GLY 13 H -0.01 0.07 0.19 -0.55 8.43 8.13 1x4mA15 GLY 13 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.84 1x4mA15 GLY 13 HA3 -0.03 0.22 0.93 -0.51 4.01 4.62 1x4mA15 ASN 14 H -0.01 0.06 0.21 -0.55 8.53 8.25 1x4mA15 ASN 14 HA -0.00 0.24 1.00 -0.75 4.76 5.24 1x4mA15 ASN 14 HB2 0.00 -0.06 0.08 -0.04 2.88 2.87 1x4mA15 ASN 14 HB3 0.01 0.17 0.24 -0.04 2.79 3.17 1x4mA15 ASN 14 HD21 0.01 0.07 0.07 -0.04 7.03 7.13 1x4mA15 ASN 14 HD22 0.00 0.00 0.03 -0.04 7.74 7.74 1x4mA15 ALA 15 H 0.01 0.37 0.15 -0.55 8.40 8.38 1x4mA15 ALA 15 HA 0.00 0.13 0.60 -0.75 4.34 4.32 1x4mA15 ALA 15 HB3 0.01 -0.02 -0.34 -0.04 1.41 1.02 1x4mA15 VAL 16 H 0.00 0.21 0.14 -0.55 8.24 8.04 1x4mA15 VAL 16 HA 0.00 0.39 0.96 -0.75 4.13 4.73 1x4mA15 VAL 16 HB 0.00 -0.00 -0.21 -0.04 2.12 1.87 1x4mA15 VAL 16 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.92 1x4mA15 VAL 16 HG23 0.00 0.00 -0.27 -0.04 0.95 0.64 1x4mA15 GLN 17 H 0.00 0.80 0.27 -0.55 8.47 8.99 1x4mA15 GLN 17 HA -0.00 0.15 0.99 -0.75 4.36 4.75 1x4mA15 GLN 17 HB2 -0.00 0.02 0.05 -0.04 2.15 2.18 1x4mA15 GLN 17 HB3 -0.01 0.04 -0.08 -0.04 2.02 1.94 1x4mA15 GLN 17 HG2 -0.00 -0.05 -0.34 -0.04 2.40 1.96 1x4mA15 GLN 17 HG3 -0.01 -0.01 -0.18 -0.04 2.39 2.15 1x4mA15 GLN 17 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1x4mA15 GLN 17 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1x4mA15 GLU 18 H -0.00 0.18 0.15 -0.55 8.60 8.38 1x4mA15 GLU 18 HA -0.00 0.41 1.07 -0.75 4.29 5.02 1x4mA15 GLU 18 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 1x4mA15 GLU 18 HB3 -0.00 0.04 -0.10 -0.04 1.99 1.89 1x4mA15 GLU 18 HG2 -0.00 0.03 -0.17 -0.04 2.34 2.15 1x4mA15 GLU 18 HG3 -0.00 -0.07 -0.20 -0.04 2.34 2.03 1x4mA15 ILE 19 H -0.00 0.60 0.34 -0.55 8.25 8.65 1x4mA15 ILE 19 HA -0.00 0.19 0.92 -0.75 4.18 4.53 1x4mA15 ILE 19 HB -0.00 0.05 -0.02 -0.04 1.89 1.88 1x4mA15 ILE 19 HG12 -0.00 -0.02 0.10 -0.04 1.49 1.53 1x4mA15 ILE 19 HG13 -0.00 0.01 -0.07 -0.04 1.21 1.11 1x4mA15 ILE 19 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.89 1x4mA15 ILE 19 HD13 -0.00 0.06 -0.21 -0.04 0.88 0.68 1x4mA15 MET 20 H -0.00 0.18 0.14 -0.55 8.47 8.24 1x4mA15 MET 20 HA -0.00 0.12 0.70 -0.75 4.52 4.59 1x4mA15 MET 20 HB2 -0.00 0.01 0.13 -0.04 2.15 2.24 1x4mA15 MET 20 HB3 -0.00 -0.00 -0.09 -0.04 2.03 1.90 1x4mA15 MET 20 HG2 -0.00 -0.04 -0.18 -0.04 2.63 2.37 1x4mA15 MET 20 HG3 -0.00 0.02 -0.03 -0.04 2.56 2.51 1x4mA15 MET 20 HE3 -0.00 0.00 -0.22 -0.04 2.10 1.84 1x4mA15 ILE 21 H -0.00 0.46 0.15 -0.55 8.25 8.32 1x4mA15 ILE 21 HA -0.00 0.25 0.95 -0.75 4.18 4.62 1x4mA15 ILE 21 HB -0.00 -0.01 0.04 -0.04 1.89 1.88 1x4mA15 ILE 21 HG12 -0.00 0.04 -0.11 -0.04 1.49 1.38 1x4mA15 ILE 21 HG13 -0.00 -0.06 -0.09 -0.04 1.21 1.02 1x4mA15 ILE 21 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 1x4mA15 ILE 21 HD13 -0.00 0.04 -0.28 -0.04 0.88 0.59 1x4mA15 PRO 22 HA -0.00 0.14 0.52 -0.51 4.44 4.59 1x4mA15 PRO 22 HB2 -0.00 -0.16 0.11 -0.04 2.28 2.18 1x4mA15 PRO 22 HB3 -0.00 0.15 0.14 -0.04 2.02 2.26 1x4mA15 PRO 22 HG2 -0.00 -0.15 0.19 -0.04 2.03 2.04 1x4mA15 PRO 22 HG3 -0.00 0.17 0.11 -0.04 2.03 2.28 1x4mA15 PRO 22 HD2 -0.00 0.14 0.21 -0.04 3.68 3.98 1x4mA15 PRO 22 HD3 -0.00 0.26 0.17 -0.04 3.65 4.04 1x4mA15 ALA 23 H -0.00 0.26 0.12 -0.55 8.40 8.23 1x4mA15 ALA 23 HA -0.00 0.09 0.25 -0.75 4.34 3.93 1x4mA15 ALA 23 HB3 -0.00 0.04 0.02 -0.04 1.41 1.43 1x4mA15 SER 24 H -0.00 -0.03 -0.83 -0.55 8.46 7.06 1x4mA15 SER 24 HA -0.00 0.12 0.47 -0.75 4.49 4.32 1x4mA15 SER 24 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 1x4mA15 SER 24 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 1x4mA15 LYS 25 H -0.00 0.22 0.04 -0.55 8.42 8.13 1x4mA15 LYS 25 HA -0.00 0.12 0.64 -0.75 4.32 4.33 1x4mA15 LYS 25 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 1x4mA15 LYS 25 HB3 -0.00 0.07 0.22 -0.04 1.79 2.04 1x4mA15 LYS 25 HG2 -0.00 -0.19 0.07 -0.04 1.46 1.29 1x4mA15 LYS 25 HG3 -0.00 0.19 0.19 -0.04 1.46 1.80 1x4mA15 LYS 25 HD2 -0.00 0.17 0.11 -0.04 1.69 1.93 1x4mA15 LYS 25 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 1x4mA15 LYS 25 HE2 -0.00 -0.11 -0.02 -0.04 2.99 2.82 1x4mA15 LYS 25 HE3 -0.00 0.08 0.06 -0.04 2.99 3.09 1x4mA15 ALA 26 H -0.00 0.27 -0.91 -0.55 8.40 7.21 1x4mA15 ALA 26 HA -0.00 0.08 0.41 -0.75 4.34 4.07 1x4mA15 ALA 26 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.31 1x4mA15 GLY 27 H 0.00 0.30 -0.45 -0.55 8.43 7.73 1x4mA15 GLY 27 HA2 0.00 0.12 0.82 -0.51 4.01 4.44 1x4mA15 GLY 27 HA3 0.00 0.12 0.28 -0.51 4.01 3.90 1x4mA15 LEU 28 H 0.00 0.24 -0.32 -0.55 8.37 7.75 1x4mA15 LEU 28 HA 0.00 0.18 0.83 -0.75 4.35 4.61 1x4mA15 LEU 28 HB2 0.00 0.11 0.13 -0.04 1.64 1.84 1x4mA15 LEU 28 HB3 0.00 0.09 0.01 -0.04 1.64 1.70 1x4mA15 LEU 28 HG 0.00 -0.00 -0.03 -0.04 1.64 1.57 1x4mA15 LEU 28 HD13 0.00 -0.06 -0.01 -0.04 0.93 0.81 1x4mA15 LEU 28 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1x4mA15 VAL 29 H 0.00 0.20 0.00 -0.55 8.24 7.90 1x4mA15 VAL 29 HA 0.00 0.21 0.58 -0.75 4.13 4.16 1x4mA15 VAL 29 HB 0.00 0.11 0.01 -0.04 2.12 2.21 1x4mA15 VAL 29 HG13 0.00 0.06 -0.05 -0.04 0.97 0.93 1x4mA15 VAL 29 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1x4mA15 ILE 30 H 0.00 0.06 -0.27 -0.55 8.25 7.49 1x4mA15 ILE 30 HA 0.00 0.06 0.71 -0.75 4.18 4.20 1x4mA15 ILE 30 HB 0.00 0.11 0.20 -0.04 1.89 2.16 1x4mA15 ILE 30 HG12 0.00 -0.05 -0.06 -0.04 1.49 1.34 1x4mA15 ILE 30 HG13 0.00 0.01 0.06 -0.04 1.21 1.24 1x4mA15 ILE 30 HG23 0.00 -0.03 0.03 -0.04 0.93 0.89 1x4mA15 ILE 30 HD13 0.00 0.00 0.04 -0.04 0.88 0.89 1x4mA15 GLY 31 H 0.00 0.09 -0.25 -0.55 8.43 7.72 1x4mA15 GLY 31 HA2 0.00 0.27 0.28 -0.51 4.01 4.05 1x4mA15 GLY 31 HA3 0.00 -0.01 0.46 -0.51 4.01 3.96 1x4mA15 LYS 32 H 0.00 0.19 0.10 -0.55 8.42 8.16 1x4mA15 LYS 32 HA 0.00 0.05 0.46 -0.75 4.32 4.07 1x4mA15 LYS 32 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 1x4mA15 LYS 32 HB3 0.00 0.04 0.20 -0.04 1.79 1.99 1x4mA15 LYS 32 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 1x4mA15 LYS 32 HG3 0.00 0.02 0.04 -0.04 1.46 1.47 1x4mA15 LYS 32 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 1x4mA15 LYS 32 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1x4mA15 LYS 32 HE2 0.00 0.02 -0.25 -0.04 2.99 2.72 1x4mA15 LYS 32 HE3 0.00 -0.01 -0.22 -0.04 2.99 2.72 1x4mA15 GLY 33 H 0.00 0.22 0.31 -0.55 8.43 8.42 1x4mA15 GLY 33 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 1x4mA15 GLY 33 HA3 0.00 0.13 0.53 -0.51 4.01 4.16 1x4mA15 GLY 34 H 0.00 0.24 -0.12 -0.55 8.43 8.00 1x4mA15 GLY 34 HA2 0.00 0.09 0.33 -0.51 4.01 3.92 1x4mA15 GLY 34 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1x4mA15 GLU 35 H 0.00 0.05 -0.30 -0.55 8.60 7.81 1x4mA15 GLU 35 HA 0.00 0.21 0.64 -0.75 4.29 4.39 1x4mA15 GLU 35 HB2 0.00 0.18 -0.14 -0.04 2.09 2.09 1x4mA15 GLU 35 HB3 0.00 -0.08 -0.07 -0.04 1.99 1.80 1x4mA15 GLU 35 HG2 0.00 -0.02 0.04 -0.04 2.34 2.33 1x4mA15 GLU 35 HG3 0.00 0.06 -0.00 -0.04 2.34 2.36 1x4mA15 THR 36 H 0.00 0.28 -0.04 -0.55 8.28 7.97 1x4mA15 THR 36 HA 0.00 0.14 0.59 -0.75 4.39 4.37 1x4mA15 THR 36 HB 0.00 -0.03 -0.48 -0.04 4.32 3.77 1x4mA15 THR 36 HG23 0.00 0.03 -0.13 -0.04 1.22 1.08 1x4mA15 ILE 37 H 0.00 0.22 0.10 -0.55 8.25 8.01 1x4mA15 ILE 37 HA 0.00 0.06 0.37 -0.75 4.18 3.86 1x4mA15 ILE 37 HB 0.00 0.10 0.07 -0.04 1.89 2.02 1x4mA15 ILE 37 HG12 0.00 -0.01 -0.24 -0.04 1.49 1.20 1x4mA15 ILE 37 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.11 1x4mA15 ILE 37 HG23 0.00 -0.04 0.02 -0.04 0.93 0.87 1x4mA15 ILE 37 HD13 0.00 0.04 -0.12 -0.04 0.88 0.77 1x4mA15 LYS 38 H 0.00 0.14 -0.80 -0.55 8.42 7.21 1x4mA15 LYS 38 HA 0.00 0.03 0.37 -0.75 4.32 3.97 1x4mA15 LYS 38 HB2 0.00 0.34 0.06 -0.04 1.87 2.23 1x4mA15 LYS 38 HB3 0.00 0.08 -0.06 -0.04 1.79 1.76 1x4mA15 LYS 38 HG2 0.00 -0.08 0.08 -0.04 1.46 1.42 1x4mA15 LYS 38 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1x4mA15 LYS 38 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1x4mA15 LYS 38 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1x4mA15 LYS 38 HE2 0.00 -0.02 0.07 -0.04 2.99 3.00 1x4mA15 LYS 38 HE3 0.00 0.15 0.10 -0.04 2.99 3.21 1x4mA15 GLN 39 H 0.00 0.59 -0.34 -0.55 8.47 8.17 1x4mA15 GLN 39 HA 0.00 0.06 0.60 -0.75 4.36 4.27 1x4mA15 GLN 39 HB2 0.00 0.23 0.17 -0.04 2.15 2.51 1x4mA15 GLN 39 HB3 0.00 -0.07 0.08 -0.04 2.02 1.99 1x4mA15 GLN 39 HG2 0.00 -0.04 0.04 -0.04 2.40 2.35 1x4mA15 GLN 39 HG3 0.00 0.16 0.09 -0.04 2.39 2.61 1x4mA15 GLN 39 HE21 0.00 0.05 0.05 -0.04 6.97 7.03 1x4mA15 GLN 39 HE22 0.00 -0.04 0.01 -0.04 7.69 7.63 1x4mA15 LEU 40 H 0.00 0.39 -0.30 -0.55 8.37 7.91 1x4mA15 LEU 40 HA 0.01 0.05 0.54 -0.75 4.35 4.19 1x4mA15 LEU 40 HB2 0.00 0.19 0.11 -0.04 1.64 1.90 1x4mA15 LEU 40 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 1x4mA15 LEU 40 HG 0.00 0.07 -0.10 -0.04 1.64 1.57 1x4mA15 LEU 40 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 1x4mA15 LEU 40 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1x4mA15 GLN 41 H 0.01 0.31 -0.40 -0.55 8.47 7.84 1x4mA15 GLN 41 HA 0.01 0.19 0.53 -0.75 4.36 4.33 1x4mA15 GLN 41 HB2 0.01 0.19 0.16 -0.04 2.15 2.46 1x4mA15 GLN 41 HB3 0.01 -0.00 0.10 -0.04 2.02 2.08 1x4mA15 GLN 41 HG2 0.01 -0.19 0.21 -0.04 2.40 2.38 1x4mA15 GLN 41 HG3 0.00 0.18 0.09 -0.04 2.39 2.62 1x4mA15 GLN 41 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 1x4mA15 GLN 41 HE22 0.00 -0.00 0.04 -0.04 7.69 7.69 1x4mA15 GLU 42 H 0.01 0.21 -0.30 -0.55 8.60 7.97 1x4mA15 GLU 42 HA 0.01 0.14 0.70 -0.75 4.29 4.38 1x4mA15 GLU 42 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 1x4mA15 GLU 42 HB3 0.01 0.02 0.07 -0.04 1.99 2.04 1x4mA15 GLU 42 HG2 0.01 0.17 0.18 -0.04 2.34 2.66 1x4mA15 GLU 42 HG3 0.01 0.03 -0.08 -0.04 2.34 2.26 1x4mA15 ARG 43 H 0.01 0.31 -0.04 -0.55 8.46 8.19 1x4mA15 ARG 43 HA 0.01 0.06 0.39 -0.75 4.34 4.04 1x4mA15 ARG 43 HB2 0.01 -0.00 0.17 -0.04 1.90 2.03 1x4mA15 ARG 43 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.76 1x4mA15 ARG 43 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1x4mA15 ARG 43 HG3 0.01 0.08 0.12 -0.04 1.67 1.83 1x4mA15 ARG 43 HD2 0.00 0.03 -0.13 -0.04 3.22 3.08 1x4mA15 ARG 43 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1x4mA15 ALA 44 H 0.01 0.30 -0.43 -0.55 8.40 7.74 1x4mA15 ALA 44 HA 0.02 0.18 0.73 -0.75 4.34 4.51 1x4mA15 ALA 44 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1x4mA15 GLY 45 H 0.02 0.12 -0.69 -0.55 8.43 7.33 1x4mA15 GLY 45 HA2 0.02 0.05 0.39 -0.51 4.01 3.96 1x4mA15 GLY 45 HA3 0.02 -0.04 0.36 -0.51 4.01 3.85 1x4mA15 VAL 46 H 0.02 0.33 -0.12 -0.55 8.24 7.92 1x4mA15 VAL 46 HA 0.02 0.07 0.84 -0.75 4.13 4.31 1x4mA15 VAL 46 HB 0.01 0.27 0.08 -0.04 2.12 2.44 1x4mA15 VAL 46 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 1x4mA15 VAL 46 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.65 1x4mA15 LYS 47 H 0.01 0.66 0.35 -0.55 8.42 8.88 1x4mA15 LYS 47 HA 0.01 0.12 0.87 -0.75 4.32 4.56 1x4mA15 LYS 47 HB2 0.01 -0.00 0.06 -0.04 1.87 1.89 1x4mA15 LYS 47 HB3 0.01 -0.07 0.07 -0.04 1.79 1.75 1x4mA15 LYS 47 HG2 0.00 0.03 -0.06 -0.04 1.46 1.40 1x4mA15 LYS 47 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 1x4mA15 LYS 47 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 1x4mA15 LYS 47 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.54 1x4mA15 LYS 47 HE2 0.00 0.03 -0.07 -0.04 2.99 2.91 1x4mA15 LYS 47 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1x4mA15 MET 48 H 0.00 0.20 0.14 -0.55 8.47 8.27 1x4mA15 MET 48 HA 0.00 0.22 0.97 -0.75 4.52 4.96 1x4mA15 MET 48 HB2 0.00 0.03 0.05 -0.04 2.15 2.19 1x4mA15 MET 48 HB3 0.00 -0.04 -0.12 -0.04 2.03 1.83 1x4mA15 MET 48 HG2 0.00 0.01 -0.18 -0.04 2.63 2.43 1x4mA15 MET 48 HG3 0.01 0.02 -0.40 -0.04 2.56 2.14 1x4mA15 MET 48 HE3 0.00 0.04 -0.19 -0.04 2.10 1.91 1x4mA15 VAL 49 H 0.00 0.71 0.21 -0.55 8.24 8.61 1x4mA15 VAL 49 HA 0.00 0.13 0.93 -0.75 4.13 4.44 1x4mA15 VAL 49 HB 0.00 0.03 0.13 -0.04 2.12 2.24 1x4mA15 VAL 49 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1x4mA15 VAL 49 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 1x4mA15 MET 50 H 0.00 0.17 0.07 -0.55 8.47 8.16 1x4mA15 MET 50 HA 0.00 0.02 0.59 -0.75 4.52 4.37 1x4mA15 MET 50 HB2 0.00 -0.03 0.13 -0.04 2.15 2.20 1x4mA15 MET 50 HB3 0.00 0.09 -0.12 -0.04 2.03 1.96 1x4mA15 MET 50 HG2 0.00 -0.06 -0.11 -0.04 2.63 2.42 1x4mA15 MET 50 HG3 0.00 -0.01 -0.03 -0.04 2.56 2.48 1x4mA15 MET 50 HE3 0.00 -0.02 -0.10 -0.04 2.10 1.94 1x4mA15 ILE 51 H 0.00 0.45 0.41 -0.55 8.25 8.57 1x4mA15 ILE 51 HA 0.00 -0.04 0.69 -0.75 4.18 4.07 1x4mA15 ILE 51 HB -0.00 0.22 0.25 -0.04 1.89 2.32 1x4mA15 ILE 51 HG12 0.00 -0.01 0.18 -0.04 1.49 1.62 1x4mA15 ILE 51 HG13 -0.00 -0.04 0.00 -0.04 1.21 1.13 1x4mA15 ILE 51 HG23 -0.00 0.02 -0.04 -0.04 0.93 0.87 1x4mA15 ILE 51 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 1x4mA15 GLN 52 H 0.00 0.02 0.23 -0.55 8.47 8.18 1x4mA15 GLN 52 HA -0.00 0.21 0.83 -0.75 4.36 4.65 1x4mA15 GLN 52 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 1x4mA15 GLN 52 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 1x4mA15 GLN 52 HG2 -0.00 0.02 0.02 -0.04 2.40 2.40 1x4mA15 GLN 52 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 1x4mA15 GLN 52 HE21 0.00 0.02 -0.01 -0.04 6.97 6.93 1x4mA15 GLN 52 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.61 1x4mA15 ASP 53 H -0.00 -0.08 0.14 -0.55 8.40 7.91 1x4mA15 ASP 53 HA -0.00 0.10 0.48 -0.75 4.63 4.46 1x4mA15 ASP 53 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 1x4mA15 ASP 53 HB3 -0.00 0.02 0.00 -0.04 2.70 2.69 1x4mA15 GLY 54 H -0.00 0.06 0.12 -0.55 8.43 8.07 1x4mA15 GLY 54 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 1x4mA15 GLY 54 HA3 -0.00 0.27 0.91 -0.51 4.01 4.68 1x4mA15 PRO 55 HA -0.00 0.18 0.38 -0.51 4.44 4.49 1x4mA15 PRO 55 HB2 -0.00 0.01 0.10 -0.04 2.28 2.35 1x4mA15 PRO 55 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 1x4mA15 PRO 55 HG2 -0.00 0.04 0.00 -0.04 2.03 2.03 1x4mA15 PRO 55 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1x4mA15 PRO 55 HD2 -0.00 0.11 0.22 -0.04 3.68 3.97 1x4mA15 PRO 55 HD3 -0.00 0.00 0.23 -0.04 3.65 3.84 1x4mA15 GLN 56 H -0.00 -0.02 -0.87 -0.55 8.47 7.04 1x4mA15 GLN 56 HA -0.00 -0.03 0.34 -0.75 4.36 3.92 1x4mA15 GLN 56 HB2 -0.00 0.08 0.04 -0.04 2.15 2.23 1x4mA15 GLN 56 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.98 1x4mA15 GLN 56 HG2 -0.00 -0.11 -0.02 -0.04 2.40 2.23 1x4mA15 GLN 56 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.37 1x4mA15 GLN 56 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1x4mA15 GLN 56 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1x4mA15 ASN 57 H -0.00 0.12 0.29 -0.55 8.53 8.40 1x4mA15 ASN 57 HA -0.00 0.01 0.34 -0.75 4.76 4.35 1x4mA15 ASN 57 HB2 -0.00 -0.04 0.06 -0.04 2.88 2.85 1x4mA15 ASN 57 HB3 -0.00 0.06 -0.12 -0.04 2.79 2.70 1x4mA15 ASN 57 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1x4mA15 ASN 57 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1x4mA15 THR 58 H -0.00 0.21 -0.38 -0.55 8.28 7.56 1x4mA15 THR 58 HA -0.00 0.11 0.87 -0.75 4.39 4.62 1x4mA15 THR 58 HB -0.00 0.15 -0.11 -0.04 4.32 4.31 1x4mA15 THR 58 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 1x4mA15 GLY 59 H -0.00 0.12 -0.01 -0.55 8.43 7.99 1x4mA15 GLY 59 HA2 -0.00 0.24 0.87 -0.51 4.01 4.60 1x4mA15 GLY 59 HA3 -0.00 -0.05 0.31 -0.51 4.01 3.76 1x4mA15 ALA 60 H -0.00 0.12 0.09 -0.55 8.40 8.06 1x4mA15 ALA 60 HA -0.00 0.12 0.51 -0.75 4.34 4.22 1x4mA15 ALA 60 HB3 -0.00 -0.00 0.20 -0.04 1.41 1.56 1x4mA15 ASP 61 H -0.00 0.68 0.41 -0.55 8.40 8.94 1x4mA15 ASP 61 HA -0.00 -0.12 0.48 -0.75 4.63 4.23 1x4mA15 ASP 61 HB2 -0.00 -0.09 -0.06 -0.04 2.71 2.52 1x4mA15 ASP 61 HB3 -0.00 0.15 -0.12 -0.04 2.70 2.68 1x4mA15 LYS 62 H -0.00 0.50 0.24 -0.55 8.42 8.61 1x4mA15 LYS 62 HA -0.00 0.31 0.91 -0.75 4.32 4.79 1x4mA15 LYS 62 HB2 -0.00 -0.10 0.07 -0.04 1.87 1.80 1x4mA15 LYS 62 HB3 -0.00 0.12 -0.02 -0.04 1.79 1.85 1x4mA15 LYS 62 HG2 -0.00 -0.22 -0.54 -0.04 1.46 0.66 1x4mA15 LYS 62 HG3 -0.00 -0.07 -0.12 -0.04 1.46 1.22 1x4mA15 LYS 62 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 1x4mA15 LYS 62 HD3 -0.00 0.24 0.13 -0.04 1.68 2.01 1x4mA15 LYS 62 HE2 -0.00 -0.13 -0.11 -0.04 2.99 2.71 1x4mA15 LYS 62 HE3 -0.00 -0.08 -0.03 -0.04 2.99 2.83 1x4mA15 PRO 63 HA -0.00 0.23 0.61 -0.51 4.44 4.77 1x4mA15 PRO 63 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.20 1x4mA15 PRO 63 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 1x4mA15 PRO 63 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 1x4mA15 PRO 63 HG3 -0.00 0.07 0.03 -0.04 2.03 2.10 1x4mA15 PRO 63 HD2 -0.00 0.31 0.28 -0.04 3.68 4.23 1x4mA15 PRO 63 HD3 -0.00 0.08 0.04 -0.04 3.65 3.73 1x4mA15 LEU 64 H -0.00 0.70 0.45 -0.55 8.37 8.98 1x4mA15 LEU 64 HA -0.00 -0.02 0.87 -0.75 4.35 4.44 1x4mA15 LEU 64 HB2 -0.00 -0.01 -0.02 -0.04 1.64 1.57 1x4mA15 LEU 64 HB3 -0.00 0.02 0.11 -0.04 1.64 1.73 1x4mA15 LEU 64 HG 0.00 0.01 -0.54 -0.04 1.64 1.07 1x4mA15 LEU 64 HD13 0.00 -0.00 -0.35 -0.04 0.93 0.54 1x4mA15 LEU 64 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.68 1x4mA15 ARG 65 H 0.00 0.63 0.37 -0.55 8.46 8.91 1x4mA15 ARG 65 HA 0.00 0.12 0.80 -0.75 4.34 4.50 1x4mA15 ARG 65 HB2 0.00 0.01 0.05 -0.04 1.90 1.92 1x4mA15 ARG 65 HB3 0.00 0.01 0.19 -0.04 1.80 1.96 1x4mA15 ARG 65 HG2 0.00 -0.03 -0.27 -0.04 1.67 1.33 1x4mA15 ARG 65 HG3 0.00 -0.01 -0.14 -0.04 1.67 1.48 1x4mA15 ARG 65 HD2 0.00 0.01 -0.06 -0.04 3.22 3.14 1x4mA15 ARG 65 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08 1x4mA15 ILE 66 H 0.00 0.70 0.25 -0.55 8.25 8.65 1x4mA15 ILE 66 HA 0.00 0.28 1.10 -0.75 4.18 4.81 1x4mA15 ILE 66 HB 0.00 0.02 0.25 -0.04 1.89 2.12 1x4mA15 ILE 66 HG12 0.00 -0.02 -0.20 -0.04 1.49 1.24 1x4mA15 ILE 66 HG13 0.00 0.08 -0.19 -0.04 1.21 1.05 1x4mA15 ILE 66 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1x4mA15 ILE 66 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 1x4mA15 THR 67 H 0.01 0.48 0.28 -0.55 8.28 8.49 1x4mA15 THR 67 HA 0.01 0.31 1.07 -0.75 4.39 5.03 1x4mA15 THR 67 HB 0.01 0.00 0.01 -0.04 4.32 4.30 1x4mA15 THR 67 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 1x4mA15 GLY 68 H 0.01 0.54 0.24 -0.55 8.43 8.67 1x4mA15 GLY 68 HA2 0.02 0.03 0.42 -0.51 4.01 3.97 1x4mA15 GLY 68 HA3 0.02 0.07 0.82 -0.51 4.01 4.42 1x4mA15 ASP 69 H 0.04 0.19 0.24 -0.55 8.40 8.32 1x4mA15 ASP 69 HA 0.04 0.29 1.07 -0.75 4.63 5.28 1x4mA15 ASP 69 HB2 0.08 0.08 0.24 -0.04 2.71 3.06 1x4mA15 ASP 69 HB3 0.12 -0.21 0.16 -0.04 2.70 2.73 1x4mA15 PRO 70 HA 0.03 0.10 0.44 -0.51 4.44 4.49 1x4mA15 PRO 70 HB2 0.06 0.08 -0.01 -0.04 2.28 2.37 1x4mA15 PRO 70 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1x4mA15 PRO 70 HG2 0.13 0.02 0.12 -0.04 2.03 2.25 1x4mA15 PRO 70 HG3 -0.00 0.14 0.09 -0.04 2.03 2.23 1x4mA15 PRO 70 HD2 0.10 0.13 0.32 -0.04 3.68 4.19 1x4mA15 PRO 70 HD3 0.02 0.25 0.30 -0.04 3.65 4.18 1x4mA15 TYR 71 H 0.20 0.13 -0.06 -0.55 8.29 8.00 1x4mA15 TYR 71 HA 0.02 0.21 0.70 -0.75 4.56 4.74 1x4mA15 TYR 71 HB2 0.05 0.02 0.05 -0.04 3.06 3.14 1x4mA15 TYR 71 HB3 0.05 0.02 0.05 -0.04 2.98 3.05 1x4mA15 TYR 71 HD2 0.02 0.00 -0.17 -0.04 7.15 6.96 1x4mA15 TYR 71 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1x4mA15 LYS 72 H 0.15 -0.09 -0.29 -0.55 8.42 7.63 1x4mA15 LYS 72 HA 0.12 0.22 0.75 -0.75 4.32 4.66 1x4mA15 LYS 72 HB2 0.07 -0.17 0.18 -0.04 1.87 1.91 1x4mA15 LYS 72 HB3 0.07 0.35 0.06 -0.04 1.79 2.23 1x4mA15 LYS 72 HG2 0.16 0.03 -0.07 -0.04 1.46 1.54 1x4mA15 LYS 72 HG3 0.12 -0.15 0.06 -0.04 1.46 1.46 1x4mA15 LYS 72 HD2 0.05 -0.02 0.06 -0.04 1.69 1.74 1x4mA15 LYS 72 HD3 0.05 0.19 0.11 -0.04 1.68 1.99 1x4mA15 LYS 72 HE2 0.06 -0.06 -0.02 -0.04 2.99 2.92 1x4mA15 LYS 72 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1x4mA15 VAL 73 H 0.05 0.45 0.10 -0.55 8.24 8.29 1x4mA15 VAL 73 HA 0.01 0.03 0.23 -0.75 4.13 3.65 1x4mA15 VAL 73 HB 0.01 0.08 0.01 -0.04 2.12 2.18 1x4mA15 VAL 73 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 1x4mA15 VAL 73 HG23 0.02 -0.06 -0.26 -0.04 0.95 0.61 1x4mA15 GLN 74 H -0.02 0.14 -0.70 -0.55 8.47 7.34 1x4mA15 GLN 74 HA -0.03 0.03 0.28 -0.75 4.36 3.88 1x4mA15 GLN 74 HB2 -0.08 -0.01 -0.03 -0.04 2.15 1.98 1x4mA15 GLN 74 HB3 -0.06 0.06 0.01 -0.04 2.02 1.99 1x4mA15 GLN 74 HG2 -0.14 -0.09 -0.32 -0.04 2.40 1.81 1x4mA15 GLN 74 HG3 -0.15 0.02 -0.16 -0.04 2.39 2.05 1x4mA15 GLN 74 HE21 -0.52 0.09 0.04 -0.04 6.97 6.54 1x4mA15 GLN 74 HE22 -0.53 -0.07 0.02 -0.04 7.69 7.06 1x4mA15 GLN 75 H -0.04 0.39 -0.32 -0.55 8.47 7.95 1x4mA15 GLN 75 HA -0.04 0.04 0.43 -0.75 4.36 4.04 1x4mA15 GLN 75 HB2 0.01 0.11 0.22 -0.04 2.15 2.45 1x4mA15 GLN 75 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 1x4mA15 GLN 75 HG2 -0.10 0.03 0.12 -0.04 2.40 2.41 1x4mA15 GLN 75 HG3 0.04 0.00 0.14 -0.04 2.39 2.53 1x4mA15 GLN 75 HE21 -0.13 0.06 0.05 -0.04 6.97 6.91 1x4mA15 GLN 75 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.59 1x4mA15 ALA 76 H 0.00 0.46 -0.06 -0.55 8.40 8.26 1x4mA15 ALA 76 HA 0.00 0.01 0.36 -0.75 4.34 3.96 1x4mA15 ALA 76 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 1x4mA15 LYS 77 H -0.01 0.65 -0.20 -0.55 8.42 8.31 1x4mA15 LYS 77 HA -0.00 -0.04 0.25 -0.75 4.32 3.77 1x4mA15 LYS 77 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.82 1x4mA15 LYS 77 HB3 -0.01 0.21 0.04 -0.04 1.79 1.98 1x4mA15 LYS 77 HG2 -0.01 0.04 -0.34 -0.04 1.46 1.10 1x4mA15 LYS 77 HG3 -0.01 -0.08 -0.01 -0.04 1.46 1.32 1x4mA15 LYS 77 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.51 1x4mA15 LYS 77 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 1x4mA15 LYS 77 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.91 1x4mA15 LYS 77 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1x4mA15 GLU 78 H -0.01 0.42 -0.96 -0.55 8.60 7.50 1x4mA15 GLU 78 HA -0.01 0.03 0.66 -0.75 4.29 4.22 1x4mA15 GLU 78 HB2 -0.01 0.25 0.18 -0.04 2.09 2.47 1x4mA15 GLU 78 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.90 1x4mA15 GLU 78 HG2 -0.02 0.14 0.02 -0.04 2.34 2.43 1x4mA15 GLU 78 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.29 1x4mA15 MET 79 H -0.00 0.40 0.16 -0.55 8.47 8.48 1x4mA15 MET 79 HA -0.00 0.05 0.39 -0.75 4.52 4.20 1x4mA15 MET 79 HB2 0.00 0.06 0.18 -0.04 2.15 2.35 1x4mA15 MET 79 HB3 0.00 -0.03 -0.02 -0.04 2.03 1.94 1x4mA15 MET 79 HG2 0.00 -0.01 -0.00 -0.04 2.63 2.58 1x4mA15 MET 79 HG3 0.00 0.02 0.00 -0.04 2.56 2.55 1x4mA15 MET 79 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1x4mA15 VAL 80 H -0.00 0.53 -0.27 -0.55 8.24 7.94 1x4mA15 VAL 80 HA -0.00 0.08 0.47 -0.75 4.13 3.93 1x4mA15 VAL 80 HB -0.00 0.07 -0.07 -0.04 2.12 2.08 1x4mA15 VAL 80 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 1x4mA15 VAL 80 HG23 0.00 0.00 -0.18 -0.04 0.95 0.73 1x4mA15 LEU 81 H -0.00 0.34 -0.23 -0.55 8.37 7.92 1x4mA15 LEU 81 HA -0.00 0.02 0.42 -0.75 4.35 4.03 1x4mA15 LEU 81 HB2 -0.01 0.09 0.29 -0.04 1.64 1.97 1x4mA15 LEU 81 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.58 1x4mA15 LEU 81 HG -0.00 0.08 0.15 -0.04 1.64 1.83 1x4mA15 LEU 81 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.85 1x4mA15 LEU 81 HD23 -0.00 -0.04 0.05 -0.04 0.89 0.85 1x4mA15 GLU 82 H -0.00 0.69 -0.10 -0.55 8.60 8.63 1x4mA15 GLU 82 HA -0.00 0.02 0.42 -0.75 4.29 3.98 1x4mA15 GLU 82 HB2 -0.00 0.01 0.10 -0.04 2.09 2.16 1x4mA15 GLU 82 HB3 -0.00 0.06 0.00 -0.04 1.99 2.00 1x4mA15 GLU 82 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 1x4mA15 GLU 82 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 1x4mA15 LEU 83 H -0.00 0.15 -0.78 -0.55 8.37 7.20 1x4mA15 LEU 83 HA -0.00 0.06 0.42 -0.75 4.35 4.07 1x4mA15 LEU 83 HB2 -0.00 0.29 0.22 -0.04 1.64 2.11 1x4mA15 LEU 83 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 1x4mA15 LEU 83 HG 0.00 -0.10 -0.04 -0.04 1.64 1.46 1x4mA15 LEU 83 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.71 1x4mA15 LEU 83 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1x4mA15 ILE 84 H -0.00 0.33 -0.31 -0.55 8.25 7.72 1x4mA15 ILE 84 HA -0.00 0.05 0.75 -0.75 4.18 4.23 1x4mA15 ILE 84 HB -0.00 -0.16 0.13 -0.04 1.89 1.82 1x4mA15 ILE 84 HG12 -0.00 0.06 0.21 -0.04 1.49 1.72 1x4mA15 ILE 84 HG13 -0.00 0.16 0.04 -0.04 1.21 1.36 1x4mA15 ILE 84 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 1x4mA15 ILE 84 HD13 -0.00 -0.05 0.08 -0.04 0.88 0.87 1x4mA15 ARG 85 H -0.00 0.23 -0.17 -0.55 8.46 7.97 1x4mA15 ARG 85 HA -0.00 -0.07 0.51 -0.75 4.34 4.02 1x4mA15 ARG 85 HB2 -0.00 0.08 0.13 -0.04 1.90 2.07 1x4mA15 ARG 85 HB3 -0.00 0.01 -0.00 -0.04 1.80 1.77 1x4mA15 ARG 85 HG2 -0.00 -0.09 0.03 -0.04 1.67 1.57 1x4mA15 ARG 85 HG3 -0.00 0.26 0.01 -0.04 1.67 1.90 1x4mA15 ARG 85 HD2 -0.00 -0.06 -0.05 -0.04 3.22 3.07 1x4mA15 ARG 85 HD3 -0.00 0.00 -0.08 -0.04 3.22 3.09 1x4mA15 ASP 86 H -0.00 0.03 0.16 -0.55 8.40 8.04 1x4mA15 ASP 86 HA -0.00 -0.03 0.36 -0.75 4.63 4.20 1x4mA15 ASP 86 HB2 -0.00 0.02 0.18 -0.04 2.71 2.87 1x4mA15 ASP 86 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.74 1x4mA15 GLN 87 H -0.00 0.04 0.17 -0.55 8.47 8.13 1x4mA15 GLN 87 HA -0.00 0.24 0.40 -0.75 4.36 4.25 1x4mA15 GLN 87 HB2 -0.00 0.04 0.14 -0.04 2.15 2.29 1x4mA15 GLN 87 HB3 -0.00 -0.13 0.08 -0.04 2.02 1.93 1x4mA15 GLN 87 HG2 0.00 -0.06 -0.01 -0.04 2.40 2.30 1x4mA15 GLN 87 HG3 -0.00 -0.01 -0.12 -0.04 2.39 2.22 1x4mA15 GLN 87 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1x4mA15 GLN 87 HE22 0.00 0.01 -0.00 -0.04 7.69 7.65 1x4mA15 GLY 88 H -0.00 -0.03 -0.11 -0.55 8.43 7.74 1x4mA15 GLY 88 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 1x4mA15 GLY 88 HA3 -0.00 -0.06 0.24 -0.51 4.01 3.68 1x4mA15 SER 89 H -0.00 -0.04 -0.35 -0.55 8.46 7.52 1x4mA15 SER 89 HA -0.00 -0.11 0.33 -0.75 4.49 3.96 1x4mA15 SER 89 HB2 -0.00 0.18 0.08 -0.04 3.95 4.17 1x4mA15 SER 89 HB3 -0.00 0.03 0.00 -0.04 3.93 3.92 1x4mA15 GLY 90 H -0.00 -0.03 0.21 -0.55 8.43 8.06 1x4mA15 GLY 90 HA2 -0.00 0.23 0.86 -0.51 4.01 4.60 1x4mA15 GLY 90 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 1x4mA15 PRO 91 HA -0.00 0.03 0.45 -0.51 4.44 4.41 1x4mA15 PRO 91 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.21 1x4mA15 PRO 91 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1x4mA15 PRO 91 HG2 -0.00 0.00 0.12 -0.04 2.03 2.12 1x4mA15 PRO 91 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1x4mA15 PRO 91 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 1x4mA15 PRO 91 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 1x4mA15 SER 92 H -0.00 0.13 0.19 -0.55 8.46 8.24 1x4mA15 SER 92 HA -0.00 0.04 0.41 -0.75 4.49 4.19 1x4mA15 SER 92 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 1x4mA15 SER 92 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 1x4mA15 SER 93 H -0.00 0.29 0.33 -0.55 8.46 8.53 1x4mA15 SER 93 HA -0.00 0.08 0.57 -0.75 4.49 4.39 1x4mA15 SER 93 HB2 -0.00 -0.09 0.06 -0.04 3.95 3.88 1x4mA15 SER 93 HB3 -0.00 0.07 -0.36 -0.04 3.93 3.59 1x4mA15 GLY 94 H -0.00 0.10 0.05 -0.55 8.43 8.04 1x4mA15 GLY 94 HA2 -0.00 0.04 0.19 -0.51 4.01 3.73 1x4mA15 GLY 94 HA3 -0.00 0.26 0.71 -0.51 4.01 4.47