============================================================================= 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 19.848 3.033 9.812 -99.200 -91.000 TYR 71 0.840 11.470 -2.542 10.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4mA3 GLY 1 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.63 1x4mA3 GLY 1 HA3 -0.00 -0.08 0.21 -0.51 4.01 3.63 1x4mA3 SER 2 H -0.00 0.10 0.03 -0.55 8.46 8.05 1x4mA3 SER 2 HA -0.00 0.17 0.58 -0.75 4.49 4.49 1x4mA3 SER 2 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 1x4mA3 SER 2 HB3 -0.00 -0.00 0.20 -0.04 3.93 4.09 1x4mA3 SER 3 H -0.00 0.50 -0.78 -0.55 8.46 7.63 1x4mA3 SER 3 HA -0.00 0.09 0.86 -0.75 4.49 4.69 1x4mA3 SER 3 HB2 -0.00 -0.07 -0.21 -0.04 3.95 3.63 1x4mA3 SER 3 HB3 -0.00 0.08 -0.07 -0.04 3.93 3.90 1x4mA3 GLY 4 H -0.00 0.09 0.03 -0.55 8.43 8.00 1x4mA3 GLY 4 HA2 -0.00 0.22 0.78 -0.51 4.01 4.50 1x4mA3 GLY 4 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.85 1x4mA3 SER 5 H -0.01 0.20 0.20 -0.55 8.46 8.30 1x4mA3 SER 5 HA -0.01 0.17 0.67 -0.75 4.49 4.57 1x4mA3 SER 5 HB2 -0.00 0.09 -0.17 -0.04 3.95 3.83 1x4mA3 SER 5 HB3 -0.00 -0.00 -0.05 -0.04 3.93 3.83 1x4mA3 SER 6 H -0.02 0.22 0.06 -0.55 8.46 8.17 1x4mA3 SER 6 HA -0.05 0.15 0.96 -0.75 4.49 4.79 1x4mA3 SER 6 HB2 -0.03 0.00 0.14 -0.04 3.95 4.02 1x4mA3 SER 6 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 1x4mA3 GLY 7 H -0.14 0.19 0.08 -0.55 8.43 8.02 1x4mA3 GLY 7 HA2 -0.19 0.00 0.31 -0.51 4.01 3.62 1x4mA3 GLY 7 HA3 -0.07 0.22 0.86 -0.51 4.01 4.51 1x4mA3 HIS 8 H -0.03 0.07 0.14 -0.55 8.41 8.05 1x4mA3 HIS 8 HA 0.01 0.24 0.94 -0.75 4.63 5.07 1x4mA3 HIS 8 HB2 0.02 -0.04 0.16 -0.04 3.26 3.37 1x4mA3 HIS 8 HB3 0.02 0.04 0.01 -0.04 3.20 3.23 1x4mA3 HIS 8 HD2 0.01 0.06 -0.01 -0.04 6.97 6.99 1x4mA3 HIS 8 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 1x4mA3 GLY 9 H 0.10 0.10 0.19 -0.55 8.43 8.28 1x4mA3 GLY 9 HA2 0.04 0.12 0.45 -0.51 4.01 4.11 1x4mA3 GLY 9 HA3 0.06 0.08 0.29 -0.51 4.01 3.92 1x4mA3 ASP 10 H 0.02 0.26 0.06 -0.55 8.40 8.20 1x4mA3 ASP 10 HA 0.02 0.07 0.69 -0.75 4.63 4.66 1x4mA3 ASP 10 HB2 0.01 0.00 0.05 -0.04 2.71 2.73 1x4mA3 ASP 10 HB3 0.01 0.02 0.02 -0.04 2.70 2.70 1x4mA3 GLY 11 H 0.01 0.16 0.08 -0.55 8.43 8.14 1x4mA3 GLY 11 HA2 0.01 0.05 0.36 -0.51 4.01 3.93 1x4mA3 GLY 11 HA3 0.01 0.15 0.52 -0.51 4.01 4.19 1x4mA3 PRO 12 HA 0.01 0.00 0.48 -0.51 4.44 4.42 1x4mA3 PRO 12 HB2 0.01 0.03 0.04 -0.04 2.28 2.31 1x4mA3 PRO 12 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1x4mA3 PRO 12 HG2 0.01 0.05 0.17 -0.04 2.03 2.22 1x4mA3 PRO 12 HG3 0.00 0.04 0.11 -0.04 2.03 2.15 1x4mA3 PRO 12 HD2 0.01 0.14 0.23 -0.04 3.68 4.01 1x4mA3 PRO 12 HD3 0.01 0.11 0.17 -0.04 3.65 3.89 1x4mA3 GLY 13 H 0.01 0.13 0.13 -0.55 8.43 8.15 1x4mA3 GLY 13 HA2 0.01 0.00 0.46 -0.51 4.01 3.97 1x4mA3 GLY 13 HA3 0.01 0.10 0.30 -0.51 4.01 3.91 1x4mA3 ASN 14 H 0.01 0.11 0.12 -0.55 8.53 8.22 1x4mA3 ASN 14 HA 0.01 0.09 0.57 -0.75 4.76 4.68 1x4mA3 ASN 14 HB2 0.01 0.02 0.01 -0.04 2.88 2.88 1x4mA3 ASN 14 HB3 0.01 0.00 0.15 -0.04 2.79 2.91 1x4mA3 ASN 14 HD21 0.01 0.03 0.09 -0.04 7.03 7.11 1x4mA3 ASN 14 HD22 0.00 0.02 0.04 -0.04 7.74 7.77 1x4mA3 ALA 15 H 0.01 0.32 0.31 -0.55 8.40 8.49 1x4mA3 ALA 15 HA 0.01 0.14 0.60 -0.75 4.34 4.33 1x4mA3 ALA 15 HB3 0.01 -0.01 -0.32 -0.04 1.41 1.05 1x4mA3 VAL 16 H 0.00 0.23 0.15 -0.55 8.24 8.07 1x4mA3 VAL 16 HA 0.00 0.39 0.95 -0.75 4.13 4.71 1x4mA3 VAL 16 HB 0.00 0.00 -0.23 -0.04 2.12 1.85 1x4mA3 VAL 16 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 1x4mA3 VAL 16 HG23 0.00 -0.02 -0.32 -0.04 0.95 0.58 1x4mA3 GLN 17 H -0.00 0.66 0.24 -0.55 8.47 8.83 1x4mA3 GLN 17 HA -0.01 0.15 0.96 -0.75 4.36 4.71 1x4mA3 GLN 17 HB2 -0.01 0.04 0.03 -0.04 2.15 2.17 1x4mA3 GLN 17 HB3 -0.01 0.02 -0.08 -0.04 2.02 1.91 1x4mA3 GLN 17 HG2 -0.02 -0.03 -0.24 -0.04 2.40 2.08 1x4mA3 GLN 17 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.32 1x4mA3 GLN 17 HE21 -0.01 -0.07 0.10 -0.04 6.97 6.95 1x4mA3 GLN 17 HE22 -0.01 -0.01 0.09 -0.04 7.69 7.72 1x4mA3 GLU 18 H -0.01 0.18 0.14 -0.55 8.60 8.37 1x4mA3 GLU 18 HA -0.00 0.42 1.05 -0.75 4.29 5.00 1x4mA3 GLU 18 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 1x4mA3 GLU 18 HB3 -0.00 0.02 -0.11 -0.04 1.99 1.86 1x4mA3 GLU 18 HG2 -0.00 0.03 -0.18 -0.04 2.34 2.15 1x4mA3 GLU 18 HG3 -0.00 -0.07 -0.22 -0.04 2.34 2.00 1x4mA3 ILE 19 H -0.00 0.61 0.33 -0.55 8.25 8.63 1x4mA3 ILE 19 HA -0.01 0.18 0.86 -0.75 4.18 4.46 1x4mA3 ILE 19 HB -0.01 0.03 -0.08 -0.04 1.89 1.80 1x4mA3 ILE 19 HG12 -0.01 0.02 0.13 -0.04 1.49 1.59 1x4mA3 ILE 19 HG13 -0.01 -0.02 -0.08 -0.04 1.21 1.07 1x4mA3 ILE 19 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.81 1x4mA3 ILE 19 HD13 -0.01 0.04 -0.26 -0.04 0.88 0.61 1x4mA3 MET 20 H -0.01 0.18 0.10 -0.55 8.47 8.19 1x4mA3 MET 20 HA -0.00 0.13 0.59 -0.75 4.52 4.48 1x4mA3 MET 20 HB2 -0.00 0.01 -0.11 -0.04 2.15 2.01 1x4mA3 MET 20 HB3 -0.00 0.03 -0.04 -0.04 2.03 1.97 1x4mA3 MET 20 HG2 -0.00 0.01 0.08 -0.04 2.63 2.67 1x4mA3 MET 20 HG3 -0.00 -0.01 0.20 -0.04 2.56 2.70 1x4mA3 MET 20 HE3 -0.00 0.00 -0.07 -0.04 2.10 1.99 1x4mA3 ILE 21 H -0.00 0.59 0.14 -0.55 8.25 8.42 1x4mA3 ILE 21 HA -0.00 0.23 0.91 -0.75 4.18 4.56 1x4mA3 ILE 21 HB -0.00 0.01 0.06 -0.04 1.89 1.91 1x4mA3 ILE 21 HG12 -0.00 0.06 -0.07 -0.04 1.49 1.43 1x4mA3 ILE 21 HG13 -0.00 -0.05 -0.06 -0.04 1.21 1.05 1x4mA3 ILE 21 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 1x4mA3 ILE 21 HD13 -0.00 0.02 -0.25 -0.04 0.88 0.60 1x4mA3 PRO 22 HA -0.00 0.15 0.56 -0.51 4.44 4.64 1x4mA3 PRO 22 HB2 -0.00 -0.19 0.13 -0.04 2.28 2.18 1x4mA3 PRO 22 HB3 -0.00 0.17 0.16 -0.04 2.02 2.32 1x4mA3 PRO 22 HG2 -0.00 -0.18 0.22 -0.04 2.03 2.03 1x4mA3 PRO 22 HG3 -0.00 0.23 0.11 -0.04 2.03 2.33 1x4mA3 PRO 22 HD2 -0.00 0.09 0.23 -0.04 3.68 3.95 1x4mA3 PRO 22 HD3 -0.00 0.29 0.21 -0.04 3.65 4.10 1x4mA3 ALA 23 H -0.00 0.27 0.21 -0.55 8.40 8.34 1x4mA3 ALA 23 HA -0.00 0.08 0.35 -0.75 4.34 4.01 1x4mA3 ALA 23 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1x4mA3 SER 24 H -0.00 -0.05 -0.77 -0.55 8.46 7.09 1x4mA3 SER 24 HA -0.00 0.16 0.57 -0.75 4.49 4.47 1x4mA3 SER 24 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 1x4mA3 SER 24 HB3 -0.00 0.08 -0.00 -0.04 3.93 3.96 1x4mA3 LYS 25 H -0.00 0.13 0.06 -0.55 8.42 8.05 1x4mA3 LYS 25 HA -0.00 0.15 0.56 -0.75 4.32 4.28 1x4mA3 LYS 25 HB2 -0.00 0.01 0.10 -0.04 1.87 1.93 1x4mA3 LYS 25 HB3 -0.00 0.06 0.15 -0.04 1.79 1.96 1x4mA3 LYS 25 HG2 -0.00 -0.21 0.14 -0.04 1.46 1.35 1x4mA3 LYS 25 HG3 -0.00 0.20 0.18 -0.04 1.46 1.79 1x4mA3 LYS 25 HD2 -0.00 0.25 0.12 -0.04 1.69 2.02 1x4mA3 LYS 25 HD3 -0.00 -0.09 -0.01 -0.04 1.68 1.54 1x4mA3 LYS 25 HE2 -0.00 0.04 0.05 -0.04 2.99 3.04 1x4mA3 LYS 25 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 1x4mA3 ALA 26 H -0.00 0.48 -0.31 -0.55 8.40 8.02 1x4mA3 ALA 26 HA -0.00 0.02 0.30 -0.75 4.34 3.91 1x4mA3 ALA 26 HB3 -0.00 0.06 -0.07 -0.04 1.41 1.36 1x4mA3 GLY 27 H -0.00 0.34 -0.40 -0.55 8.43 7.82 1x4mA3 GLY 27 HA2 -0.00 0.06 0.48 -0.51 4.01 4.03 1x4mA3 GLY 27 HA3 -0.00 0.11 0.29 -0.51 4.01 3.90 1x4mA3 LEU 28 H -0.00 0.39 -0.67 -0.55 8.37 7.55 1x4mA3 LEU 28 HA -0.00 0.13 0.79 -0.75 4.35 4.52 1x4mA3 LEU 28 HB2 -0.00 0.10 0.22 -0.04 1.64 1.91 1x4mA3 LEU 28 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.60 1x4mA3 LEU 28 HG -0.00 -0.02 0.00 -0.04 1.64 1.58 1x4mA3 LEU 28 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1x4mA3 LEU 28 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 1x4mA3 VAL 29 H -0.00 0.61 0.13 -0.55 8.24 8.43 1x4mA3 VAL 29 HA -0.00 0.12 0.42 -0.75 4.13 3.91 1x4mA3 VAL 29 HB -0.00 0.04 0.04 -0.04 2.12 2.16 1x4mA3 VAL 29 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.90 1x4mA3 VAL 29 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 1x4mA3 ILE 30 H -0.00 0.28 -0.34 -0.55 8.25 7.63 1x4mA3 ILE 30 HA -0.00 -0.02 0.80 -0.75 4.18 4.21 1x4mA3 ILE 30 HB -0.00 0.16 0.13 -0.04 1.89 2.14 1x4mA3 ILE 30 HG12 -0.00 -0.06 -0.06 -0.04 1.49 1.33 1x4mA3 ILE 30 HG13 -0.00 0.20 0.06 -0.04 1.21 1.43 1x4mA3 ILE 30 HG23 -0.00 -0.07 0.01 -0.04 0.93 0.83 1x4mA3 ILE 30 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.78 1x4mA3 GLY 31 H -0.00 0.19 -0.33 -0.55 8.43 7.74 1x4mA3 GLY 31 HA2 -0.00 0.25 0.34 -0.51 4.01 4.09 1x4mA3 GLY 31 HA3 -0.00 -0.07 0.61 -0.51 4.01 4.04 1x4mA3 LYS 32 H -0.00 0.17 0.10 -0.55 8.42 8.14 1x4mA3 LYS 32 HA -0.00 0.15 0.69 -0.75 4.32 4.40 1x4mA3 LYS 32 HB2 0.00 0.01 0.22 -0.04 1.87 2.06 1x4mA3 LYS 32 HB3 -0.00 0.05 0.11 -0.04 1.79 1.91 1x4mA3 LYS 32 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 1x4mA3 LYS 32 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.36 1x4mA3 LYS 32 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 1x4mA3 LYS 32 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1x4mA3 LYS 32 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 1x4mA3 LYS 32 HE3 0.00 -0.03 0.07 -0.04 2.99 2.99 1x4mA3 GLY 33 H -0.00 0.33 -0.00 -0.55 8.43 8.21 1x4mA3 GLY 33 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 1x4mA3 GLY 33 HA3 0.00 0.17 0.57 -0.51 4.01 4.23 1x4mA3 GLY 34 H 0.00 0.07 -0.15 -0.55 8.43 7.80 1x4mA3 GLY 34 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 1x4mA3 GLY 34 HA3 0.00 0.09 0.40 -0.51 4.01 3.99 1x4mA3 GLU 35 H 0.00 0.26 -0.03 -0.55 8.60 8.28 1x4mA3 GLU 35 HA 0.00 0.24 0.67 -0.75 4.29 4.44 1x4mA3 GLU 35 HB2 0.00 -0.25 0.10 -0.04 2.09 1.90 1x4mA3 GLU 35 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 1x4mA3 GLU 35 HG2 0.00 0.25 -0.27 -0.04 2.34 2.28 1x4mA3 GLU 35 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1x4mA3 THR 36 H 0.00 0.33 -0.05 -0.55 8.28 8.02 1x4mA3 THR 36 HA 0.00 0.17 0.67 -0.75 4.39 4.48 1x4mA3 THR 36 HB -0.00 0.01 -0.31 -0.04 4.32 3.98 1x4mA3 THR 36 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 1x4mA3 ILE 37 H -0.00 0.15 0.18 -0.55 8.25 8.03 1x4mA3 ILE 37 HA -0.00 0.08 0.38 -0.75 4.18 3.89 1x4mA3 ILE 37 HB -0.00 0.11 0.06 -0.04 1.89 2.02 1x4mA3 ILE 37 HG12 0.00 0.05 -0.29 -0.04 1.49 1.20 1x4mA3 ILE 37 HG13 -0.00 -0.01 -0.06 -0.04 1.21 1.09 1x4mA3 ILE 37 HG23 0.00 0.02 0.08 -0.04 0.93 0.99 1x4mA3 ILE 37 HD13 -0.00 0.02 -0.19 -0.04 0.88 0.67 1x4mA3 LYS 38 H 0.00 0.08 -0.54 -0.55 8.42 7.41 1x4mA3 LYS 38 HA 0.00 0.04 0.34 -0.75 4.32 3.95 1x4mA3 LYS 38 HB2 0.00 0.16 0.11 -0.04 1.87 2.10 1x4mA3 LYS 38 HB3 0.00 0.07 -0.07 -0.04 1.79 1.75 1x4mA3 LYS 38 HG2 0.00 -0.04 -0.12 -0.04 1.46 1.26 1x4mA3 LYS 38 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 1x4mA3 LYS 38 HD2 0.00 0.11 0.09 -0.04 1.69 1.84 1x4mA3 LYS 38 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1x4mA3 LYS 38 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1x4mA3 LYS 38 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 1x4mA3 GLN 39 H 0.00 0.30 -0.52 -0.55 8.47 7.70 1x4mA3 GLN 39 HA 0.00 0.06 0.56 -0.75 4.36 4.23 1x4mA3 GLN 39 HB2 0.00 0.19 0.17 -0.04 2.15 2.48 1x4mA3 GLN 39 HB3 0.00 -0.07 0.05 -0.04 2.02 1.96 1x4mA3 GLN 39 HG2 0.00 -0.02 -0.00 -0.04 2.40 2.34 1x4mA3 GLN 39 HG3 0.00 0.05 0.09 -0.04 2.39 2.49 1x4mA3 GLN 39 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 1x4mA3 GLN 39 HE22 0.00 -0.02 0.02 -0.04 7.69 7.64 1x4mA3 LEU 40 H 0.00 0.44 -0.16 -0.55 8.37 8.11 1x4mA3 LEU 40 HA 0.00 0.00 0.38 -0.75 4.35 3.98 1x4mA3 LEU 40 HB2 0.00 0.16 0.17 -0.04 1.64 1.94 1x4mA3 LEU 40 HB3 0.00 -0.07 -0.04 -0.04 1.64 1.49 1x4mA3 LEU 40 HG 0.00 0.06 -0.07 -0.04 1.64 1.59 1x4mA3 LEU 40 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1x4mA3 LEU 40 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1x4mA3 GLN 41 H 0.00 0.32 -0.63 -0.55 8.47 7.62 1x4mA3 GLN 41 HA 0.00 0.13 0.46 -0.75 4.36 4.20 1x4mA3 GLN 41 HB2 0.00 0.12 0.08 -0.04 2.15 2.31 1x4mA3 GLN 41 HB3 0.00 0.10 0.07 -0.04 2.02 2.15 1x4mA3 GLN 41 HG2 0.00 -0.21 0.13 -0.04 2.40 2.28 1x4mA3 GLN 41 HG3 0.00 0.24 0.08 -0.04 2.39 2.67 1x4mA3 GLN 41 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 1x4mA3 GLN 41 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 1x4mA3 GLU 42 H 0.00 0.35 -0.23 -0.55 8.60 8.18 1x4mA3 GLU 42 HA 0.01 0.10 0.55 -0.75 4.29 4.20 1x4mA3 GLU 42 HB2 0.00 0.09 0.14 -0.04 2.09 2.29 1x4mA3 GLU 42 HB3 0.00 -0.03 0.04 -0.04 1.99 1.97 1x4mA3 GLU 42 HG2 0.00 0.03 0.09 -0.04 2.34 2.43 1x4mA3 GLU 42 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 1x4mA3 ARG 43 H 0.01 0.38 -0.04 -0.55 8.46 8.26 1x4mA3 ARG 43 HA 0.01 0.03 0.33 -0.75 4.34 3.96 1x4mA3 ARG 43 HB2 0.00 0.06 0.12 -0.04 1.90 2.04 1x4mA3 ARG 43 HB3 0.01 -0.01 -0.05 -0.04 1.80 1.71 1x4mA3 ARG 43 HG2 0.00 -0.02 0.03 -0.04 1.67 1.65 1x4mA3 ARG 43 HG3 0.00 0.00 0.03 -0.04 1.67 1.67 1x4mA3 ARG 43 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.11 1x4mA3 ARG 43 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1x4mA3 ALA 44 H 0.01 0.23 -0.45 -0.55 8.40 7.64 1x4mA3 ALA 44 HA 0.02 0.18 0.80 -0.75 4.34 4.59 1x4mA3 ALA 44 HB3 0.01 0.00 -0.01 -0.04 1.41 1.37 1x4mA3 GLY 45 H 0.01 0.18 -0.30 -0.55 8.43 7.78 1x4mA3 GLY 45 HA2 0.01 0.02 0.46 -0.51 4.01 3.99 1x4mA3 GLY 45 HA3 0.02 0.03 0.70 -0.51 4.01 4.24 1x4mA3 VAL 46 H 0.01 -0.06 -0.45 -0.55 8.24 7.20 1x4mA3 VAL 46 HA 0.01 0.05 0.70 -0.75 4.13 4.14 1x4mA3 VAL 46 HB 0.01 0.30 0.02 -0.04 2.12 2.40 1x4mA3 VAL 46 HG13 0.02 -0.06 -0.12 -0.04 0.97 0.77 1x4mA3 VAL 46 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.67 1x4mA3 LYS 47 H 0.01 0.65 0.36 -0.55 8.42 8.89 1x4mA3 LYS 47 HA 0.00 0.13 0.82 -0.75 4.32 4.52 1x4mA3 LYS 47 HB2 0.00 0.00 0.07 -0.04 1.87 1.90 1x4mA3 LYS 47 HB3 0.00 -0.09 0.06 -0.04 1.79 1.72 1x4mA3 LYS 47 HG2 0.00 0.03 -0.09 -0.04 1.46 1.37 1x4mA3 LYS 47 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1x4mA3 LYS 47 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 1x4mA3 LYS 47 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 1x4mA3 LYS 47 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1x4mA3 LYS 47 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1x4mA3 MET 48 H 0.00 0.21 0.13 -0.55 8.47 8.27 1x4mA3 MET 48 HA 0.00 0.21 0.99 -0.75 4.52 4.97 1x4mA3 MET 48 HB2 0.00 0.04 0.01 -0.04 2.15 2.16 1x4mA3 MET 48 HB3 -0.00 -0.05 -0.14 -0.04 2.03 1.81 1x4mA3 MET 48 HG2 -0.00 0.01 -0.19 -0.04 2.63 2.41 1x4mA3 MET 48 HG3 0.00 0.01 -0.44 -0.04 2.56 2.09 1x4mA3 MET 48 HE3 -0.00 0.02 -0.25 -0.04 2.10 1.83 1x4mA3 VAL 49 H -0.00 0.68 0.21 -0.55 8.24 8.58 1x4mA3 VAL 49 HA 0.00 0.09 0.81 -0.75 4.13 4.27 1x4mA3 VAL 49 HB 0.00 0.02 0.06 -0.04 2.12 2.16 1x4mA3 VAL 49 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 1x4mA3 VAL 49 HG23 0.00 0.05 -0.23 -0.04 0.95 0.73 1x4mA3 MET 50 H -0.00 0.15 0.07 -0.55 8.47 8.14 1x4mA3 MET 50 HA -0.00 0.01 0.60 -0.75 4.52 4.38 1x4mA3 MET 50 HB2 -0.00 -0.03 0.10 -0.04 2.15 2.18 1x4mA3 MET 50 HB3 -0.00 0.05 -0.16 -0.04 2.03 1.89 1x4mA3 MET 50 HG2 -0.00 0.00 -0.07 -0.04 2.63 2.52 1x4mA3 MET 50 HG3 -0.00 0.04 -0.09 -0.04 2.56 2.47 1x4mA3 MET 50 HE3 -0.00 0.02 -0.12 -0.04 2.10 1.95 1x4mA3 ILE 51 H -0.00 0.49 0.29 -0.55 8.25 8.48 1x4mA3 ILE 51 HA -0.00 0.04 0.78 -0.75 4.18 4.24 1x4mA3 ILE 51 HB -0.00 0.13 0.14 -0.04 1.89 2.12 1x4mA3 ILE 51 HG12 -0.00 -0.05 0.18 -0.04 1.49 1.58 1x4mA3 ILE 51 HG13 -0.00 -0.05 -0.03 -0.04 1.21 1.09 1x4mA3 ILE 51 HG23 -0.00 -0.05 -0.18 -0.04 0.93 0.66 1x4mA3 ILE 51 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.69 1x4mA3 GLN 52 H -0.00 0.12 0.15 -0.55 8.47 8.19 1x4mA3 GLN 52 HA -0.00 0.17 0.77 -0.75 4.36 4.55 1x4mA3 GLN 52 HB2 -0.00 0.01 0.02 -0.04 2.15 2.14 1x4mA3 GLN 52 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 1x4mA3 GLN 52 HG2 -0.00 0.01 0.05 -0.04 2.40 2.42 1x4mA3 GLN 52 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.32 1x4mA3 GLN 52 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1x4mA3 GLN 52 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.62 1x4mA3 ASP 53 H -0.00 0.03 0.07 -0.55 8.40 7.96 1x4mA3 ASP 53 HA -0.00 0.20 0.91 -0.75 4.63 4.98 1x4mA3 ASP 53 HB2 -0.00 -0.02 -0.01 -0.04 2.71 2.64 1x4mA3 ASP 53 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.82 1x4mA3 GLY 54 H -0.00 0.25 -0.13 -0.55 8.43 8.01 1x4mA3 GLY 54 HA2 -0.00 0.10 0.61 -0.51 4.01 4.22 1x4mA3 GLY 54 HA3 -0.00 0.04 0.24 -0.51 4.01 3.78 1x4mA3 PRO 55 HA -0.00 0.00 0.45 -0.51 4.44 4.38 1x4mA3 PRO 55 HB2 -0.00 0.13 -0.06 -0.04 2.28 2.31 1x4mA3 PRO 55 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 1x4mA3 PRO 55 HG2 -0.00 0.09 0.07 -0.04 2.03 2.15 1x4mA3 PRO 55 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 1x4mA3 PRO 55 HD2 -0.00 0.09 0.09 -0.04 3.68 3.82 1x4mA3 PRO 55 HD3 -0.00 0.11 0.08 -0.04 3.65 3.80 1x4mA3 GLN 56 H -0.00 0.06 0.15 -0.55 8.47 8.14 1x4mA3 GLN 56 HA -0.00 -0.03 0.34 -0.75 4.36 3.91 1x4mA3 GLN 56 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.16 1x4mA3 GLN 56 HB3 -0.00 0.08 -0.02 -0.04 2.02 2.03 1x4mA3 GLN 56 HG2 -0.00 0.00 0.08 -0.04 2.40 2.44 1x4mA3 GLN 56 HG3 -0.00 -0.01 0.12 -0.04 2.39 2.46 1x4mA3 GLN 56 HE21 -0.00 -0.02 0.04 -0.04 6.97 6.95 1x4mA3 GLN 56 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66 1x4mA3 ASN 57 H -0.00 0.01 0.15 -0.55 8.53 8.14 1x4mA3 ASN 57 HA -0.00 0.05 0.43 -0.75 4.76 4.49 1x4mA3 ASN 57 HB2 -0.00 0.02 0.04 -0.04 2.88 2.90 1x4mA3 ASN 57 HB3 -0.00 -0.01 0.16 -0.04 2.79 2.90 1x4mA3 ASN 57 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1x4mA3 ASN 57 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1x4mA3 THR 58 H -0.00 0.24 0.25 -0.55 8.28 8.22 1x4mA3 THR 58 HA -0.00 -0.01 0.61 -0.75 4.39 4.23 1x4mA3 THR 58 HB -0.00 0.14 -0.11 -0.04 4.32 4.31 1x4mA3 THR 58 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.08 1x4mA3 GLY 59 H -0.00 0.07 0.13 -0.55 8.43 8.08 1x4mA3 GLY 59 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 1x4mA3 GLY 59 HA3 -0.00 0.04 0.32 -0.51 4.01 3.85 1x4mA3 ALA 60 H -0.00 0.12 0.08 -0.55 8.40 8.06 1x4mA3 ALA 60 HA -0.00 0.23 0.95 -0.75 4.34 4.77 1x4mA3 ALA 60 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.45 1x4mA3 ASP 61 H -0.00 0.38 0.05 -0.55 8.40 8.28 1x4mA3 ASP 61 HA -0.00 -0.10 0.50 -0.75 4.63 4.28 1x4mA3 ASP 61 HB2 -0.00 -0.03 -0.24 -0.04 2.71 2.40 1x4mA3 ASP 61 HB3 -0.00 0.16 -0.11 -0.04 2.70 2.71 1x4mA3 LYS 62 H -0.00 0.55 0.29 -0.55 8.42 8.69 1x4mA3 LYS 62 HA -0.00 0.26 0.82 -0.75 4.32 4.64 1x4mA3 LYS 62 HB2 -0.00 -0.09 0.08 -0.04 1.87 1.81 1x4mA3 LYS 62 HB3 -0.00 0.12 -0.04 -0.04 1.79 1.83 1x4mA3 LYS 62 HG2 -0.00 -0.13 0.05 -0.04 1.46 1.34 1x4mA3 LYS 62 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1x4mA3 LYS 62 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 1x4mA3 LYS 62 HD3 -0.00 0.12 0.02 -0.04 1.68 1.78 1x4mA3 LYS 62 HE2 -0.00 0.05 -0.77 -0.04 2.99 2.22 1x4mA3 LYS 62 HE3 -0.00 -0.12 -0.12 -0.04 2.99 2.71 1x4mA3 PRO 63 HA -0.00 0.19 0.54 -0.51 4.44 4.65 1x4mA3 PRO 63 HB2 -0.00 -0.04 0.00 -0.04 2.28 2.19 1x4mA3 PRO 63 HB3 -0.00 0.01 0.03 -0.04 2.02 2.01 1x4mA3 PRO 63 HG2 -0.00 0.00 0.11 -0.04 2.03 2.09 1x4mA3 PRO 63 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 1x4mA3 PRO 63 HD2 -0.00 0.26 0.38 -0.04 3.68 4.27 1x4mA3 PRO 63 HD3 -0.00 0.30 0.33 -0.04 3.65 4.23 1x4mA3 LEU 64 H -0.00 0.70 0.47 -0.55 8.37 9.00 1x4mA3 LEU 64 HA -0.00 -0.05 0.81 -0.75 4.35 4.36 1x4mA3 LEU 64 HB2 -0.00 -0.03 -0.00 -0.04 1.64 1.56 1x4mA3 LEU 64 HB3 -0.00 0.03 0.14 -0.04 1.64 1.77 1x4mA3 LEU 64 HG -0.00 -0.01 -0.34 -0.04 1.64 1.24 1x4mA3 LEU 64 HD13 -0.00 0.03 -0.37 -0.04 0.93 0.54 1x4mA3 LEU 64 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 1x4mA3 ARG 65 H -0.00 0.61 0.39 -0.55 8.46 8.90 1x4mA3 ARG 65 HA -0.00 0.13 0.82 -0.75 4.34 4.54 1x4mA3 ARG 65 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 1x4mA3 ARG 65 HB3 -0.00 0.04 0.16 -0.04 1.80 1.95 1x4mA3 ARG 65 HG2 0.00 -0.04 -0.29 -0.04 1.67 1.30 1x4mA3 ARG 65 HG3 -0.00 -0.02 -0.15 -0.04 1.67 1.46 1x4mA3 ARG 65 HD2 -0.00 0.01 -0.10 -0.04 3.22 3.09 1x4mA3 ARG 65 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 1x4mA3 ILE 66 H -0.00 0.60 0.22 -0.55 8.25 8.52 1x4mA3 ILE 66 HA -0.00 0.29 1.13 -0.75 4.18 4.85 1x4mA3 ILE 66 HB -0.00 0.01 0.26 -0.04 1.89 2.12 1x4mA3 ILE 66 HG12 -0.00 -0.02 -0.19 -0.04 1.49 1.23 1x4mA3 ILE 66 HG13 -0.00 0.06 -0.23 -0.04 1.21 0.99 1x4mA3 ILE 66 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 1x4mA3 ILE 66 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 1x4mA3 THR 67 H 0.00 0.41 0.21 -0.55 8.28 8.35 1x4mA3 THR 67 HA 0.00 0.24 0.95 -0.75 4.39 4.83 1x4mA3 THR 67 HB 0.00 0.00 -0.00 -0.04 4.32 4.28 1x4mA3 THR 67 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1x4mA3 GLY 68 H 0.01 0.55 0.24 -0.55 8.43 8.69 1x4mA3 GLY 68 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 1x4mA3 GLY 68 HA3 0.01 -0.01 0.74 -0.51 4.01 4.25 1x4mA3 ASP 69 H 0.03 0.11 0.19 -0.55 8.40 8.18 1x4mA3 ASP 69 HA 0.03 0.29 1.02 -0.75 4.63 5.21 1x4mA3 ASP 69 HB2 0.05 0.03 0.18 -0.04 2.71 2.93 1x4mA3 ASP 69 HB3 0.07 -0.17 0.14 -0.04 2.70 2.71 1x4mA3 PRO 70 HA 0.02 0.12 0.42 -0.51 4.44 4.49 1x4mA3 PRO 70 HB2 0.04 0.07 -0.01 -0.04 2.28 2.34 1x4mA3 PRO 70 HB3 0.03 0.11 0.12 -0.04 2.02 2.23 1x4mA3 PRO 70 HG2 0.07 0.00 0.11 -0.04 2.03 2.18 1x4mA3 PRO 70 HG3 0.04 0.16 0.11 -0.04 2.03 2.30 1x4mA3 PRO 70 HD2 0.05 0.07 0.31 -0.04 3.68 4.08 1x4mA3 PRO 70 HD3 0.03 0.28 0.32 -0.04 3.65 4.25 1x4mA3 TYR 71 H 0.15 0.10 -0.10 -0.55 8.29 7.89 1x4mA3 TYR 71 HA -0.02 0.22 0.66 -0.75 4.56 4.68 1x4mA3 TYR 71 HB2 -0.00 0.03 0.05 -0.04 3.06 3.10 1x4mA3 TYR 71 HB3 -0.00 -0.02 0.05 -0.04 2.98 2.97 1x4mA3 TYR 71 HD2 -0.01 -0.00 -0.17 -0.04 7.15 6.93 1x4mA3 TYR 71 HE2 -0.01 0.02 0.00 -0.04 6.85 6.83 1x4mA3 LYS 72 H 0.11 -0.07 -0.29 -0.55 8.42 7.62 1x4mA3 LYS 72 HA 0.06 0.24 0.78 -0.75 4.32 4.65 1x4mA3 LYS 72 HB2 0.05 -0.18 0.14 -0.04 1.87 1.84 1x4mA3 LYS 72 HB3 0.06 0.22 0.05 -0.04 1.79 2.07 1x4mA3 LYS 72 HG2 0.18 0.08 -0.06 -0.04 1.46 1.62 1x4mA3 LYS 72 HG3 0.12 -0.17 0.04 -0.04 1.46 1.40 1x4mA3 LYS 72 HD2 0.04 -0.04 0.02 -0.04 1.69 1.68 1x4mA3 LYS 72 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1x4mA3 LYS 72 HE2 0.03 0.09 0.13 -0.04 2.99 3.21 1x4mA3 LYS 72 HE3 0.07 0.05 0.13 -0.04 2.99 3.20 1x4mA3 VAL 73 H 0.02 0.43 0.11 -0.55 8.24 8.25 1x4mA3 VAL 73 HA -0.00 0.02 0.21 -0.75 4.13 3.60 1x4mA3 VAL 73 HB 0.00 0.05 -0.06 -0.04 2.12 2.07 1x4mA3 VAL 73 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1x4mA3 VAL 73 HG23 0.01 -0.07 -0.27 -0.04 0.95 0.57 1x4mA3 GLN 74 H -0.04 0.08 -0.92 -0.55 8.47 7.04 1x4mA3 GLN 74 HA -0.04 0.07 0.43 -0.75 4.36 4.05 1x4mA3 GLN 74 HB2 -0.14 0.07 -0.08 -0.04 2.15 1.96 1x4mA3 GLN 74 HB3 -0.09 -0.01 -0.04 -0.04 2.02 1.83 1x4mA3 GLN 74 HG2 -0.04 -0.05 -0.07 -0.04 2.40 2.19 1x4mA3 GLN 74 HG3 -0.07 0.07 0.03 -0.04 2.39 2.38 1x4mA3 GLN 74 HE21 -0.05 0.02 -0.01 -0.04 6.97 6.89 1x4mA3 GLN 74 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.58 1x4mA3 GLN 75 H -0.09 0.25 -0.18 -0.55 8.47 7.91 1x4mA3 GLN 75 HA -0.08 0.04 0.46 -0.75 4.36 4.03 1x4mA3 GLN 75 HB2 -0.04 0.04 0.27 -0.04 2.15 2.38 1x4mA3 GLN 75 HB3 -0.03 -0.02 0.03 -0.04 2.02 1.95 1x4mA3 GLN 75 HG2 -0.30 0.18 0.17 -0.04 2.40 2.40 1x4mA3 GLN 75 HG3 -0.10 -0.01 0.10 -0.04 2.39 2.33 1x4mA3 GLN 75 HE21 -0.03 0.02 0.03 -0.04 6.97 6.94 1x4mA3 GLN 75 HE22 -0.06 -0.02 0.01 -0.04 7.69 7.59 1x4mA3 ALA 76 H -0.02 0.61 -0.12 -0.55 8.40 8.32 1x4mA3 ALA 76 HA -0.01 0.06 0.33 -0.75 4.34 3.97 1x4mA3 ALA 76 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.30 1x4mA3 LYS 77 H -0.02 0.46 -0.28 -0.55 8.42 8.02 1x4mA3 LYS 77 HA -0.01 -0.02 0.26 -0.75 4.32 3.80 1x4mA3 LYS 77 HB2 -0.02 0.04 0.07 -0.04 1.87 1.93 1x4mA3 LYS 77 HB3 -0.03 0.20 0.09 -0.04 1.79 2.02 1x4mA3 LYS 77 HG2 -0.02 -0.00 -0.44 -0.04 1.46 0.95 1x4mA3 LYS 77 HG3 -0.01 -0.07 -0.10 -0.04 1.46 1.24 1x4mA3 LYS 77 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 1x4mA3 LYS 77 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 1x4mA3 LYS 77 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 1x4mA3 LYS 77 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1x4mA3 GLU 78 H -0.03 0.37 -0.47 -0.55 8.60 7.92 1x4mA3 GLU 78 HA -0.02 -0.03 0.40 -0.75 4.29 3.89 1x4mA3 GLU 78 HB2 -0.03 0.19 0.11 -0.04 2.09 2.32 1x4mA3 GLU 78 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1x4mA3 GLU 78 HG2 -0.03 -0.08 0.01 -0.04 2.34 2.21 1x4mA3 GLU 78 HG3 -0.04 0.25 0.10 -0.04 2.34 2.62 1x4mA3 MET 79 H -0.01 0.40 -0.09 -0.55 8.47 8.21 1x4mA3 MET 79 HA -0.01 -0.00 0.33 -0.75 4.52 4.09 1x4mA3 MET 79 HB2 -0.01 0.15 0.19 -0.04 2.15 2.44 1x4mA3 MET 79 HB3 -0.00 -0.05 -0.02 -0.04 2.03 1.91 1x4mA3 MET 79 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.58 1x4mA3 MET 79 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 1x4mA3 MET 79 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.97 1x4mA3 VAL 80 H -0.01 0.42 -0.61 -0.55 8.24 7.49 1x4mA3 VAL 80 HA -0.00 0.10 0.68 -0.75 4.13 4.15 1x4mA3 VAL 80 HB -0.01 0.09 0.08 -0.04 2.12 2.24 1x4mA3 VAL 80 HG13 -0.00 -0.04 -0.11 -0.04 0.97 0.77 1x4mA3 VAL 80 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.73 1x4mA3 LEU 81 H -0.01 0.77 0.20 -0.55 8.37 8.79 1x4mA3 LEU 81 HA -0.01 -0.03 0.35 -0.75 4.35 3.91 1x4mA3 LEU 81 HB2 -0.01 0.07 0.16 -0.04 1.64 1.82 1x4mA3 LEU 81 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1x4mA3 LEU 81 HG -0.01 0.05 0.04 -0.04 1.64 1.68 1x4mA3 LEU 81 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1x4mA3 LEU 81 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.83 1x4mA3 GLU 82 H -0.01 0.63 -0.37 -0.55 8.60 8.31 1x4mA3 GLU 82 HA -0.01 -0.02 0.39 -0.75 4.29 3.90 1x4mA3 GLU 82 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 1x4mA3 GLU 82 HB3 -0.01 0.08 -0.09 -0.04 1.99 1.94 1x4mA3 GLU 82 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.22 1x4mA3 GLU 82 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 1x4mA3 LEU 83 H -0.01 0.33 -0.41 -0.55 8.37 7.73 1x4mA3 LEU 83 HA -0.00 0.02 0.43 -0.75 4.35 4.04 1x4mA3 LEU 83 HB2 -0.00 0.16 0.26 -0.04 1.64 2.02 1x4mA3 LEU 83 HB3 -0.00 -0.06 0.19 -0.04 1.64 1.72 1x4mA3 LEU 83 HG -0.00 -0.05 0.02 -0.04 1.64 1.57 1x4mA3 LEU 83 HD13 -0.00 -0.02 -0.27 -0.04 0.93 0.59 1x4mA3 LEU 83 HD23 -0.00 0.01 0.03 -0.04 0.89 0.88 1x4mA3 ILE 84 H -0.00 0.35 -0.03 -0.55 8.25 8.02 1x4mA3 ILE 84 HA -0.00 -0.01 0.50 -0.75 4.18 3.92 1x4mA3 ILE 84 HB -0.00 -0.13 0.12 -0.04 1.89 1.83 1x4mA3 ILE 84 HG12 -0.00 -0.08 0.03 -0.04 1.49 1.40 1x4mA3 ILE 84 HG13 -0.00 0.22 0.14 -0.04 1.21 1.52 1x4mA3 ILE 84 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.79 1x4mA3 ILE 84 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 1x4mA3 ARG 85 H -0.00 0.28 -0.33 -0.55 8.46 7.86 1x4mA3 ARG 85 HA -0.00 -0.05 0.40 -0.75 4.34 3.93 1x4mA3 ARG 85 HB2 -0.01 0.09 0.17 -0.04 1.90 2.12 1x4mA3 ARG 85 HB3 -0.00 -0.11 -0.01 -0.04 1.80 1.64 1x4mA3 ARG 85 HG2 -0.00 -0.08 0.06 -0.04 1.67 1.59 1x4mA3 ARG 85 HG3 -0.01 0.15 0.08 -0.04 1.67 1.85 1x4mA3 ARG 85 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.05 1x4mA3 ARG 85 HD3 -0.01 -0.01 -0.14 -0.04 3.22 3.03 1x4mA3 ASP 86 H -0.00 0.13 0.10 -0.55 8.40 8.08 1x4mA3 ASP 86 HA -0.00 0.13 0.55 -0.75 4.63 4.56 1x4mA3 ASP 86 HB2 -0.00 -0.09 0.03 -0.04 2.71 2.61 1x4mA3 ASP 86 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 1x4mA3 GLN 87 H -0.00 0.28 -0.02 -0.55 8.47 8.18 1x4mA3 GLN 87 HA -0.00 0.10 0.86 -0.75 4.36 4.57 1x4mA3 GLN 87 HB2 -0.00 0.03 0.08 -0.04 2.15 2.22 1x4mA3 GLN 87 HB3 -0.00 0.01 0.01 -0.04 2.02 2.00 1x4mA3 GLN 87 HG2 -0.00 -0.01 -0.63 -0.04 2.40 1.71 1x4mA3 GLN 87 HG3 -0.00 0.01 -0.10 -0.04 2.39 2.26 1x4mA3 GLN 87 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 1x4mA3 GLN 87 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1x4mA3 GLY 88 H -0.00 0.13 0.07 -0.55 8.43 8.08 1x4mA3 GLY 88 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 1x4mA3 GLY 88 HA3 -0.00 0.15 0.58 -0.51 4.01 4.22 1x4mA3 SER 89 H -0.00 0.02 0.01 -0.55 8.46 7.94 1x4mA3 SER 89 HA -0.00 0.04 0.32 -0.75 4.49 4.09 1x4mA3 SER 89 HB2 -0.00 0.06 0.02 -0.04 3.95 3.99 1x4mA3 SER 89 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 1x4mA3 GLY 90 H -0.00 0.19 0.32 -0.55 8.43 8.40 1x4mA3 GLY 90 HA2 -0.00 0.08 0.45 -0.51 4.01 4.03 1x4mA3 GLY 90 HA3 -0.00 0.07 0.42 -0.51 4.01 3.99 1x4mA3 PRO 91 HA -0.00 0.13 0.40 -0.51 4.44 4.46 1x4mA3 PRO 91 HB2 -0.00 0.04 0.06 -0.04 2.28 2.34 1x4mA3 PRO 91 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1x4mA3 PRO 91 HG2 -0.00 0.05 0.00 -0.04 2.03 2.04 1x4mA3 PRO 91 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1x4mA3 PRO 91 HD2 -0.00 0.13 0.22 -0.04 3.68 3.98 1x4mA3 PRO 91 HD3 -0.00 0.13 0.20 -0.04 3.65 3.93 1x4mA3 SER 92 H -0.00 0.01 -0.67 -0.55 8.46 7.25 1x4mA3 SER 92 HA -0.00 0.05 0.42 -0.75 4.49 4.21 1x4mA3 SER 92 HB2 -0.00 0.05 0.02 -0.04 3.95 3.98 1x4mA3 SER 92 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 1x4mA3 SER 93 H -0.00 0.28 -0.08 -0.55 8.46 8.11 1x4mA3 SER 93 HA -0.00 0.17 0.72 -0.75 4.49 4.62 1x4mA3 SER 93 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 1x4mA3 SER 93 HB3 -0.00 0.05 -0.17 -0.04 3.93 3.77 1x4mA3 GLY 94 H -0.00 0.13 0.04 -0.55 8.43 8.05 1x4mA3 GLY 94 HA2 -0.00 0.09 0.20 -0.51 4.01 3.78 1x4mA3 GLY 94 HA3 -0.00 0.13 0.25 -0.51 4.01 3.87