============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 12 0.900 -0.533 50.742 21.797 -99.200 -91.000 PHE 16 1.000 -4.525 40.889 27.356 -99.200 -91.000 TYR 22 0.840 14.339 43.211 37.632 -99.200 -91.000 HIS 25 0.900 18.131 47.458 28.691 -99.200 -91.000 HIS 26 0.900 9.955 41.810 27.909 -99.200 -91.000 TRP 37 1.040 -2.710 44.296 43.590 -99.200 -91.000 TRP6 37 1.020 -1.131 43.252 45.009 -99.200 -91.000 HIS 43 0.900 12.932 33.029 34.743 -99.200 -91.000 TYR 46 0.840 19.456 39.344 38.429 -99.200 -91.000 PHE 48 1.000 20.839 35.051 41.640 -99.200 -91.000 HIS 61 0.900 2.951 46.661 18.724 -99.200 -91.000 PHE 78 1.000 9.786 42.301 41.972 -99.200 -91.000 PHE 81 1.000 1.213 29.471 46.101 -99.200 -91.000 HIS 107 0.900 -4.743 52.785 22.751 -99.200 -91.000 HIS 112 0.900 -12.668 40.885 35.298 -99.200 -91.000 TRP 130 1.040 6.910 43.384 23.911 -99.200 -91.000 TRP6 130 1.020 5.261 43.662 25.587 -99.200 -91.000 TYR 162 0.840 6.252 15.767 24.530 -99.200 -91.000 TYR 163 0.840 9.277 19.413 29.586 -99.200 -91.000 PHE 168 1.000 4.047 14.524 37.923 -99.200 -91.000 PHE 200 1.000 -4.377 35.688 32.936 -99.200 -91.000 HIS 201 0.900 -8.510 28.554 30.590 -99.200 -91.000 HIS 208 0.900 10.170 25.913 31.582 -99.200 -91.000 TYR 219 0.840 2.343 28.151 28.151 -99.200 -91.000 TYR 226 0.840 -0.668 28.506 41.672 -99.200 -91.000 TRP 229 1.040 -0.275 34.095 46.246 -99.200 -91.000 TRP6 229 1.020 0.460 34.458 44.019 -99.200 -91.000 HIS 238 0.900 -6.334 47.234 54.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mzaA1 MET 14 HA 0.00 -0.06 0.13 -0.75 4.52 3.84 1mzaA1 MET 14 HB2 0.00 -0.00 0.03 -0.04 2.15 2.13 1mzaA1 MET 14 HB3 0.00 -0.02 0.13 -0.04 2.03 2.10 1mzaA1 MET 14 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 1mzaA1 MET 14 HG3 0.00 -0.00 0.05 -0.04 2.56 2.57 1mzaA1 MET 14 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1mzaA1 GLU 15 H 0.00 0.38 0.13 -0.55 8.60 8.56 1mzaA1 GLU 15 HA 0.00 -0.04 0.43 -0.75 4.29 3.93 1mzaA1 GLU 15 HB2 0.00 0.20 -0.18 -0.04 2.09 2.08 1mzaA1 GLU 15 HB3 0.00 -0.01 -0.10 -0.04 1.99 1.84 1mzaA1 GLU 15 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1mzaA1 GLU 15 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 1mzaA1 ILE 16 H 0.00 0.06 0.09 -0.55 8.25 7.85 1mzaA1 ILE 16 HA 0.00 -0.06 0.41 -0.75 4.18 3.78 1mzaA1 ILE 16 HB 0.00 0.22 0.06 -0.04 1.89 2.14 1mzaA1 ILE 16 HG12 0.00 -0.08 -0.23 -0.04 1.49 1.15 1mzaA1 ILE 16 HG13 0.00 0.03 -0.06 -0.04 1.21 1.13 1mzaA1 ILE 16 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1mzaA1 ILE 16 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 1mzaA1 ILE 17 H 0.01 0.13 -0.03 -0.55 8.25 7.80 1mzaA1 ILE 17 HA 0.00 0.04 0.40 -0.75 4.18 3.87 1mzaA1 ILE 17 HB 0.00 0.31 0.12 -0.04 1.89 2.28 1mzaA1 ILE 17 HG12 0.00 -0.00 -0.04 -0.04 1.49 1.41 1mzaA1 ILE 17 HG13 0.01 -0.07 -0.27 -0.04 1.21 0.83 1mzaA1 ILE 17 HG23 0.01 -0.05 -0.18 -0.04 0.93 0.67 1mzaA1 ILE 17 HD13 0.00 -0.00 -0.00 -0.04 0.88 0.83 1mzaA1 GLY 18 H 0.01 0.22 -0.03 -0.55 8.43 8.08 1mzaA1 GLY 18 HA2 0.01 0.03 0.54 -0.51 4.01 4.08 1mzaA1 GLY 18 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 1mzaA1 GLY 19 H 0.00 0.06 0.03 -0.55 8.43 7.98 1mzaA1 GLY 19 HA2 -0.01 0.02 0.22 -0.51 4.01 3.73 1mzaA1 GLY 19 HA3 -0.00 0.28 0.90 -0.51 4.01 4.68 1mzaA1 LYS 20 H -0.01 0.46 0.27 -0.55 8.42 8.59 1mzaA1 LYS 20 HA -0.01 0.14 0.86 -0.75 4.32 4.55 1mzaA1 LYS 20 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.82 1mzaA1 LYS 20 HB3 -0.01 0.03 0.13 -0.04 1.79 1.89 1mzaA1 LYS 20 HG2 -0.01 0.10 -0.08 -0.04 1.46 1.43 1mzaA1 LYS 20 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.49 1mzaA1 LYS 20 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1mzaA1 LYS 20 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1mzaA1 LYS 20 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1mzaA1 LYS 20 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1mzaA1 GLU 21 H -0.01 0.12 0.14 -0.55 8.60 8.31 1mzaA1 GLU 21 HA -0.04 0.14 0.59 -0.75 4.29 4.23 1mzaA1 GLU 21 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.10 1mzaA1 GLU 21 HB3 0.01 -0.06 0.12 -0.04 1.99 2.02 1mzaA1 GLU 21 HG2 0.12 0.20 -0.21 -0.04 2.34 2.41 1mzaA1 GLU 21 HG3 0.02 0.10 -0.05 -0.04 2.34 2.37 1mzaA1 VAL 22 H -0.03 0.32 0.18 -0.55 8.24 8.16 1mzaA1 VAL 22 HA -0.04 0.09 0.51 -0.75 4.13 3.94 1mzaA1 VAL 22 HB -0.07 -0.04 -0.01 -0.04 2.12 1.97 1mzaA1 VAL 22 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 1mzaA1 VAL 22 HG23 -0.08 0.05 -0.27 -0.04 0.95 0.60 1mzaA1 SER 23 H -0.06 0.07 0.10 -0.55 8.46 8.02 1mzaA1 SER 23 HA -0.13 0.11 0.35 -0.75 4.49 4.06 1mzaA1 SER 23 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.95 1mzaA1 SER 23 HB3 -0.07 -0.04 0.03 -0.04 3.93 3.81 1mzaA1 PRO 24 HA -0.96 -0.03 0.42 -0.51 4.44 3.36 1mzaA1 PRO 24 HB2 -0.43 0.02 0.01 -0.04 2.28 1.84 1mzaA1 PRO 24 HB3 -0.85 0.00 0.09 -0.04 2.02 1.23 1mzaA1 PRO 24 HG2 -0.18 0.02 0.09 -0.04 2.03 1.92 1mzaA1 PRO 24 HG3 -0.22 0.03 0.07 -0.04 2.03 1.87 1mzaA1 PRO 24 HD2 -0.18 0.04 0.20 -0.04 3.68 3.69 1mzaA1 PRO 24 HD3 -0.36 0.18 0.17 -0.04 3.65 3.60 1mzaA1 HIS 25 H -0.35 0.14 0.14 -0.55 8.41 7.80 1mzaA1 HIS 25 HA -0.04 0.07 0.24 -0.75 4.63 4.14 1mzaA1 HIS 25 HB2 -0.16 0.22 0.12 -0.04 3.26 3.40 1mzaA1 HIS 25 HB3 -0.03 0.00 0.17 -0.04 3.20 3.30 1mzaA1 HIS 25 HD2 -0.32 0.05 -0.22 -0.04 6.97 6.44 1mzaA1 HIS 25 HE1 0.02 0.05 -0.18 -0.04 7.75 7.59 1mzaA1 SER 26 H -0.10 0.40 -0.16 -0.55 8.46 8.05 1mzaA1 SER 26 HA -0.00 0.15 0.55 -0.75 4.49 4.43 1mzaA1 SER 26 HB2 -0.04 -0.07 0.07 -0.04 3.95 3.88 1mzaA1 SER 26 HB3 -0.04 -0.02 -0.06 -0.04 3.93 3.77 1mzaA1 ARG 27 H -0.15 0.05 -0.40 -0.55 8.46 7.41 1mzaA1 ARG 27 HA -0.53 0.17 0.70 -0.75 4.34 3.92 1mzaA1 ARG 27 HB2 -0.30 -0.02 0.05 -0.04 1.90 1.59 1mzaA1 ARG 27 HB3 -0.74 -0.05 0.20 -0.04 1.80 1.18 1mzaA1 ARG 27 HG2 -0.12 -0.02 -0.04 -0.04 1.67 1.44 1mzaA1 ARG 27 HG3 -0.07 0.01 0.02 -0.04 1.67 1.58 1mzaA1 ARG 27 HD2 -0.08 0.41 -0.43 -0.04 3.22 3.08 1mzaA1 ARG 27 HD3 -0.10 -0.08 -0.29 -0.04 3.22 2.71 1mzaA1 PRO 28 HA -0.02 0.20 0.33 -0.51 4.44 4.44 1mzaA1 PRO 28 HB2 0.04 -0.04 -0.14 -0.04 2.28 2.09 1mzaA1 PRO 28 HB3 0.03 0.02 -0.22 -0.04 2.02 1.82 1mzaA1 PRO 28 HG2 0.02 0.02 -0.00 -0.04 2.03 2.03 1mzaA1 PRO 28 HG3 0.03 0.30 0.07 -0.04 2.03 2.39 1mzaA1 PRO 28 HD2 -0.09 0.06 -0.06 -0.04 3.68 3.55 1mzaA1 PRO 28 HD3 -0.11 0.19 -0.93 -0.04 3.65 2.76 1mzaA1 PHE 29 H -0.84 -0.00 -0.57 -0.55 8.34 6.37 1mzaA1 PHE 29 HA 0.03 0.40 0.73 -0.75 4.62 5.02 1mzaA1 PHE 29 HB2 -0.07 -0.07 0.10 -0.04 3.15 3.07 1mzaA1 PHE 29 HB3 -0.04 0.04 -0.13 -0.04 3.06 2.89 1mzaA1 PHE 29 HD2 -0.07 0.03 -0.20 -0.04 7.28 7.01 1mzaA1 PHE 29 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.26 1mzaA1 PHE 29 HZ -0.06 -0.02 -0.04 -0.04 7.32 7.16 1mzaA1 MET 30 H -0.38 0.46 0.02 -0.55 8.47 8.03 1mzaA1 MET 30 HA 0.20 0.10 0.62 -0.75 4.52 4.69 1mzaA1 MET 30 HB2 -0.07 0.09 0.19 -0.04 2.15 2.33 1mzaA1 MET 30 HB3 0.13 -0.02 0.02 -0.04 2.03 2.11 1mzaA1 MET 30 HG2 -0.56 -0.02 0.13 -0.04 2.63 2.14 1mzaA1 MET 30 HG3 -0.29 -0.08 0.04 -0.04 2.56 2.20 1mzaA1 MET 30 HE3 0.11 0.02 0.10 -0.04 2.10 2.29 1mzaA1 ALA 31 H 0.28 0.50 0.49 -0.55 8.40 9.13 1mzaA1 ALA 31 HA 0.18 0.28 1.00 -0.75 4.34 5.04 1mzaA1 ALA 31 HB3 0.13 -0.03 -0.22 -0.04 1.41 1.25 1mzaA1 SER 32 H 0.01 0.46 0.22 -0.55 8.46 8.61 1mzaA1 SER 32 HA 0.08 0.26 1.11 -0.75 4.49 5.19 1mzaA1 SER 32 HB2 -0.89 -0.02 -0.06 -0.04 3.95 2.95 1mzaA1 SER 32 HB3 -0.27 -0.03 0.16 -0.04 3.93 3.75 1mzaA1 ILE 33 H -0.02 0.69 0.19 -0.55 8.25 8.56 1mzaA1 ILE 33 HA -0.02 0.13 0.67 -0.75 4.18 4.21 1mzaA1 ILE 33 HB 0.01 -0.07 0.07 -0.04 1.89 1.86 1mzaA1 ILE 33 HG12 0.14 -0.03 -0.15 -0.04 1.49 1.41 1mzaA1 ILE 33 HG13 0.07 -0.00 -0.16 -0.04 1.21 1.08 1mzaA1 ILE 33 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.82 1mzaA1 ILE 33 HD13 0.12 0.08 -0.39 -0.04 0.88 0.64 1mzaA1 GLN 34 H -0.10 0.70 0.39 -0.55 8.47 8.91 1mzaA1 GLN 34 HA 0.01 0.21 1.05 -0.75 4.36 4.88 1mzaA1 GLN 34 HB2 -0.08 0.01 -0.14 -0.04 2.15 1.90 1mzaA1 GLN 34 HB3 -0.04 -0.15 -0.36 -0.04 2.02 1.43 1mzaA1 GLN 34 HG2 -0.03 -0.05 -0.74 -0.04 2.40 1.54 1mzaA1 GLN 34 HG3 -0.09 0.01 -0.83 -0.04 2.39 1.44 1mzaA1 GLN 34 HE21 -0.21 0.07 -0.12 -0.04 6.97 6.67 1mzaA1 GLN 34 HE22 -0.23 -0.06 -0.18 -0.04 7.69 7.19 1mzaA1 TYR 35 H 0.18 0.65 0.26 -0.55 8.29 8.82 1mzaA1 TYR 35 HA 0.04 0.25 0.92 -0.75 4.56 5.01 1mzaA1 TYR 35 HB2 -0.03 -0.01 0.13 -0.04 3.06 3.11 1mzaA1 TYR 35 HB3 -0.01 0.00 0.04 -0.04 2.98 2.97 1mzaA1 TYR 35 HD2 0.03 0.03 -0.08 -0.04 7.15 7.09 1mzaA1 TYR 35 HE2 0.05 0.19 0.00 -0.04 6.85 7.06 1mzaA1 GLY 37 H 0.08 0.56 0.11 -0.55 8.43 8.64 1mzaA1 GLY 37 HA2 0.07 0.01 0.25 -0.51 4.01 3.83 1mzaA1 GLY 37 HA3 0.13 0.03 0.38 -0.51 4.01 4.04 1mzaA1 GLY 38 H -0.00 0.11 -0.46 -0.55 8.43 7.52 1mzaA1 GLY 38 HA2 -0.09 0.01 0.15 -0.51 4.01 3.56 1mzaA1 GLY 38 HA3 -0.14 0.13 0.52 -0.51 4.01 4.01 1mzaA1 HIS 39 H 0.10 0.36 -0.41 -0.55 8.41 7.90 1mzaA1 HIS 39 HA -0.01 0.18 0.95 -0.75 4.63 5.00 1mzaA1 HIS 39 HB2 0.02 0.10 0.05 -0.04 3.26 3.39 1mzaA1 HIS 39 HB3 0.02 0.05 -0.03 -0.04 3.20 3.20 1mzaA1 HIS 39 HD2 -0.00 -0.03 -0.00 -0.04 6.97 6.89 1mzaA1 HIS 39 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 1mzaA1 HIS 40 H 0.11 0.13 0.09 -0.55 8.41 8.20 1mzaA1 HIS 40 HA -0.04 0.20 0.48 -0.75 4.63 4.52 1mzaA1 HIS 40 HB2 -0.25 0.01 0.02 -0.04 3.26 3.00 1mzaA1 HIS 40 HB3 -0.07 -0.02 0.10 -0.04 3.20 3.17 1mzaA1 HIS 40 HD2 0.09 -0.04 -0.42 -0.04 6.97 6.55 1mzaA1 HIS 40 HE1 0.47 -0.08 -0.24 -0.04 7.75 7.86 1mzaA1 VAL 41 H -0.25 0.57 0.47 -0.55 8.24 8.48 1mzaA1 VAL 41 HA 0.04 0.17 0.95 -0.75 4.13 4.55 1mzaA1 VAL 41 HB 0.01 -0.07 0.08 -0.04 2.12 2.09 1mzaA1 VAL 41 HG13 0.05 0.03 -0.14 -0.04 0.97 0.87 1mzaA1 VAL 41 HG23 0.15 0.04 -0.13 -0.04 0.95 0.97 1mzaA1 CYS 42 H -0.60 0.28 0.35 -0.55 8.50 7.99 1mzaA1 CYS 42 HA -0.03 0.05 0.53 -0.75 4.58 4.37 1mzaA1 CYS 42 HB2 0.03 -0.05 -0.06 -0.04 2.97 2.85 1mzaA1 CYS 42 HB3 0.09 0.22 0.03 -0.04 2.97 3.27 1mzaA1 GLY 43 H 0.19 0.67 0.22 -0.55 8.43 8.96 1mzaA1 GLY 43 HA2 0.42 0.26 0.94 -0.51 4.01 5.12 1mzaA1 GLY 43 HA3 0.35 -0.05 0.42 -0.51 4.01 4.21 1mzaA1 GLY 44 H 0.27 0.18 0.36 -0.55 8.43 8.70 1mzaA1 GLY 44 HA2 0.20 0.35 0.61 -0.51 4.01 4.65 1mzaA1 GLY 44 HA3 0.18 0.00 0.35 -0.51 4.01 4.03 1mzaA1 VAL 45 H 0.18 0.74 0.42 -0.55 8.24 9.03 1mzaA1 VAL 45 HA 0.16 0.35 1.13 -0.75 4.13 5.01 1mzaA1 VAL 45 HB 0.08 -0.06 0.10 -0.04 2.12 2.19 1mzaA1 VAL 45 HG13 -0.29 0.01 -0.12 -0.04 0.97 0.53 1mzaA1 VAL 45 HG23 -0.20 -0.00 -0.12 -0.04 0.95 0.58 1mzaA1 LEU 46 H 0.15 0.56 0.32 -0.55 8.37 8.86 1mzaA1 LEU 46 HA 0.14 0.20 0.86 -0.75 4.35 4.79 1mzaA1 LEU 46 HB2 0.11 0.01 0.08 -0.04 1.64 1.80 1mzaA1 LEU 46 HB3 0.13 0.10 0.28 -0.04 1.64 2.11 1mzaA1 LEU 46 HG 0.11 -0.15 -0.27 -0.04 1.64 1.29 1mzaA1 LEU 46 HD13 0.08 0.08 -0.05 -0.04 0.93 1.00 1mzaA1 LEU 46 HD23 0.07 -0.01 -0.29 -0.04 0.89 0.63 1mzaA1 ILE 47 H 0.18 0.39 0.24 -0.55 8.25 8.51 1mzaA1 ILE 47 HA 0.14 0.18 0.95 -0.75 4.18 4.70 1mzaA1 ILE 47 HB 0.11 -0.04 0.13 -0.04 1.89 2.05 1mzaA1 ILE 47 HG12 0.18 0.01 -0.17 -0.04 1.49 1.48 1mzaA1 ILE 47 HG13 0.10 0.03 -0.29 -0.04 1.21 1.01 1mzaA1 ILE 47 HG23 0.24 0.06 -0.12 -0.04 0.93 1.06 1mzaA1 ILE 47 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 1mzaA1 ASP 48 H 0.17 0.47 0.15 -0.55 8.40 8.64 1mzaA1 ASP 48 HA 0.12 0.14 0.49 -0.75 4.63 4.62 1mzaA1 ASP 48 HB2 0.13 0.04 -0.34 -0.04 2.71 2.50 1mzaA1 ASP 48 HB3 0.43 -0.17 -0.02 -0.04 2.70 2.90 1mzaA1 PRO 49 HA 0.05 0.10 0.39 -0.51 4.44 4.48 1mzaA1 PRO 49 HB2 0.05 0.02 0.07 -0.04 2.28 2.38 1mzaA1 PRO 49 HB3 0.03 0.11 0.13 -0.04 2.02 2.25 1mzaA1 PRO 49 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 1mzaA1 PRO 49 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 1mzaA1 PRO 49 HD2 0.12 0.14 0.19 -0.04 3.68 4.09 1mzaA1 PRO 49 HD3 0.09 0.14 0.20 -0.04 3.65 4.05 1mzaA1 GLN 50 H 0.14 0.06 -0.39 -0.55 8.47 7.73 1mzaA1 GLN 50 HA -0.13 0.26 0.98 -0.75 4.36 4.72 1mzaA1 GLN 50 HB2 -0.14 0.01 -0.01 -0.04 2.15 1.96 1mzaA1 GLN 50 HB3 -0.47 0.02 0.14 -0.04 2.02 1.67 1mzaA1 GLN 50 HG2 -0.13 0.17 -0.49 -0.04 2.40 1.91 1mzaA1 GLN 50 HG3 -0.05 -0.12 -0.29 -0.04 2.39 1.88 1mzaA1 GLN 50 HE21 -0.10 0.01 -0.14 -0.04 6.97 6.69 1mzaA1 GLN 50 HE22 -0.14 -0.01 -0.52 -0.04 7.69 6.98 1mzaA1 TRP 51 H 0.20 0.39 -0.06 -0.55 7.97 7.95 1mzaA1 TRP 51 HA -0.03 0.39 1.12 -0.75 4.62 5.35 1mzaA1 TRP 51 HB2 -0.02 -0.10 -0.03 -0.04 3.23 3.04 1mzaA1 TRP 51 HB3 -0.04 0.01 -0.08 -0.04 3.23 3.08 1mzaA1 TRP 51 HD1 -0.04 -0.19 -0.16 -0.04 7.22 6.79 1mzaA1 TRP 51 HE1 -0.07 0.07 0.00 -0.04 10.20 10.16 1mzaA1 TRP 51 HE3 -0.09 -0.10 -0.20 -0.04 7.59 7.17 1mzaA1 TRP 51 HZ2 -0.09 0.15 -0.06 -0.04 7.44 7.39 1mzaA1 TRP 51 HZ3 -0.09 -0.05 -0.18 -0.04 7.13 6.76 1mzaA1 TRP 51 HH2 -0.08 -0.02 -0.08 -0.04 7.19 6.97 1mzaA1 VAL 52 H 0.20 0.40 0.28 -0.55 8.24 8.57 1mzaA1 VAL 52 HA 0.17 0.26 1.04 -0.75 4.13 4.84 1mzaA1 VAL 52 HB 0.08 -0.00 0.01 -0.04 2.12 2.16 1mzaA1 VAL 52 HG13 0.14 -0.02 -0.37 -0.04 0.97 0.68 1mzaA1 VAL 52 HG23 0.07 -0.01 -0.31 -0.04 0.95 0.65 1mzaA1 LEU 53 H 0.20 0.87 0.45 -0.55 8.37 9.33 1mzaA1 LEU 53 HA 0.21 0.21 0.98 -0.75 4.35 5.00 1mzaA1 LEU 53 HB2 0.21 -0.02 0.06 -0.04 1.64 1.84 1mzaA1 LEU 53 HB3 0.32 -0.05 0.16 -0.04 1.64 2.03 1mzaA1 LEU 53 HG 0.24 0.01 -0.05 -0.04 1.64 1.80 1mzaA1 LEU 53 HD13 0.22 0.04 0.01 -0.04 0.93 1.16 1mzaA1 LEU 53 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 1mzaA1 THR 54 H 0.25 0.68 0.42 -0.55 8.28 9.08 1mzaA1 THR 54 HA 0.20 0.32 0.68 -0.75 4.39 4.84 1mzaA1 THR 54 HB 0.18 0.09 -0.00 -0.04 4.32 4.55 1mzaA1 THR 54 HG23 0.22 0.01 -0.29 -0.04 1.22 1.12 1mzaA1 ALA 55 H 0.16 0.16 0.21 -0.55 8.40 8.39 1mzaA1 ALA 55 HA 0.10 0.23 0.72 -0.75 4.34 4.63 1mzaA1 ALA 55 HB3 0.11 0.01 0.15 -0.04 1.41 1.64 1mzaA1 ALA 56 H 0.07 0.10 -0.41 -0.55 8.40 7.61 1mzaA1 ALA 56 HA 0.11 0.14 0.21 -0.75 4.34 4.04 1mzaA1 ALA 56 HB3 0.05 0.06 0.07 -0.04 1.41 1.55 1mzaA1 HIS 57 H 0.15 -0.03 -0.28 -0.55 8.41 7.71 1mzaA1 HIS 57 HA -0.02 0.13 0.28 -0.75 4.63 4.28 1mzaA1 HIS 57 HB2 -0.01 0.01 0.05 -0.04 3.26 3.28 1mzaA1 HIS 57 HB3 0.02 -0.11 0.03 -0.04 3.20 3.10 1mzaA1 HIS 57 HD2 -0.02 0.06 -0.06 -0.04 6.97 6.91 1mzaA1 HIS 57 HE1 0.02 0.06 -0.01 -0.04 7.75 7.77 1mzaA1 CYS 58 H 0.11 0.33 -0.72 -0.55 8.50 7.67 1mzaA1 CYS 58 HA 0.00 0.09 0.29 -0.75 4.58 4.21 1mzaA1 CYS 58 HB2 0.14 0.15 -0.08 -0.04 2.97 3.14 1mzaA1 CYS 58 HB3 0.13 -0.01 -0.02 -0.04 2.97 3.03 1mzaA1 GLN 59 H -0.10 0.43 -0.49 -0.55 8.47 7.76 1mzaA1 GLN 59 HA -0.33 0.11 0.71 -0.75 4.36 4.09 1mzaA1 GLN 59 HB2 -0.39 -0.04 -0.06 -0.04 2.15 1.63 1mzaA1 GLN 59 HB3 -0.22 0.06 0.08 -0.04 2.02 1.90 1mzaA1 GLN 59 HG2 -0.36 -0.02 -0.45 -0.04 2.40 1.54 1mzaA1 GLN 59 HG3 -1.09 0.02 -0.10 -0.04 2.39 1.17 1mzaA1 GLN 59 HE21 0.02 0.02 -0.04 -0.04 6.97 6.92 1mzaA1 GLN 59 HE22 -0.10 0.05 -0.09 -0.04 7.69 7.51 1mzaA1 TYR 60 H -0.15 0.22 0.01 -0.55 8.29 7.82 1mzaA1 TYR 60 HA -0.34 0.08 0.58 -0.75 4.56 4.13 1mzaA1 TYR 60 HB2 -0.77 0.07 0.03 -0.04 3.06 2.34 1mzaA1 TYR 60 HB3 -0.68 0.05 0.14 -0.04 2.98 2.44 1mzaA1 TYR 60 HD2 -0.18 0.05 -0.08 -0.04 7.15 6.89 1mzaA1 TYR 60 HE2 0.08 0.04 -0.10 -0.04 6.85 6.83 1mzaA1 ARG 60 H -0.63 0.30 0.15 -0.55 8.46 7.73 1mzaA1 ARG 60 HA -0.37 0.16 0.40 -0.75 4.34 3.77 1mzaA1 ARG 60 HB2 -0.96 -0.02 0.06 -0.04 1.90 0.93 1mzaA1 ARG 60 HB3 -0.46 -0.01 0.13 -0.04 1.80 1.42 1mzaA1 ARG 60 HG2 -0.27 -0.00 -0.07 -0.04 1.67 1.29 1mzaA1 ARG 60 HG3 -0.36 0.26 0.04 -0.04 1.67 1.56 1mzaA1 ARG 60 HD2 -0.28 -0.04 0.00 -0.04 3.22 2.86 1mzaA1 ARG 60 HD3 -0.20 -0.03 0.00 -0.04 3.22 2.95 1mzaA1 PHE 60 H -1.25 0.05 -0.65 -0.55 8.34 5.94 1mzaA1 PHE 60 HA -0.28 0.22 0.80 -0.75 4.62 4.60 1mzaA1 PHE 60 HB2 -1.14 0.00 0.03 -0.04 3.15 2.00 1mzaA1 PHE 60 HB3 -0.27 -0.00 0.14 -0.04 3.06 2.89 1mzaA1 PHE 60 HD2 -0.32 0.04 -0.06 -0.04 7.28 6.90 1mzaA1 PHE 60 HE2 -0.10 0.01 -0.04 -0.04 7.38 7.21 1mzaA1 PHE 60 HZ -0.08 0.00 -0.03 -0.04 7.32 7.16 1mzaA1 THR 60 H -0.19 0.43 -0.36 -0.55 8.28 7.61 1mzaA1 THR 60 HA 0.05 0.04 0.57 -0.75 4.39 4.30 1mzaA1 THR 60 HB 0.26 0.05 -0.32 -0.04 4.32 4.27 1mzaA1 THR 60 HG23 0.17 0.09 -0.20 -0.04 1.22 1.23 1mzaA1 LYS 60 H 0.05 0.06 0.14 -0.55 8.42 8.12 1mzaA1 LYS 60 HA 0.04 0.21 0.73 -0.75 4.32 4.55 1mzaA1 LYS 60 HB2 0.03 -0.00 0.05 -0.04 1.87 1.91 1mzaA1 LYS 60 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 1mzaA1 LYS 60 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 1mzaA1 LYS 60 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 1mzaA1 LYS 60 HD2 0.03 0.08 0.12 -0.04 1.69 1.88 1mzaA1 LYS 60 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1mzaA1 LYS 60 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1mzaA1 LYS 60 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 1mzaA1 GLY 61 H 0.09 -0.11 -0.04 -0.55 8.43 7.82 1mzaA1 GLY 61 HA2 0.09 0.30 0.88 -0.51 4.01 4.77 1mzaA1 GLY 61 HA3 0.08 -0.09 0.37 -0.51 4.01 3.86 1mzaA1 GLN 62 H 0.09 0.11 0.14 -0.55 8.47 8.26 1mzaA1 GLN 62 HA 0.11 0.02 0.30 -0.75 4.36 4.03 1mzaA1 GLN 62 HB2 0.32 0.34 0.16 -0.04 2.15 2.92 1mzaA1 GLN 62 HB3 0.23 -0.03 0.13 -0.04 2.02 2.31 1mzaA1 GLN 62 HG2 0.10 -0.02 -0.02 -0.04 2.40 2.42 1mzaA1 GLN 62 HG3 0.15 -0.11 -0.31 -0.04 2.39 2.07 1mzaA1 GLN 62 HE21 0.03 0.02 -0.05 -0.04 6.97 6.93 1mzaA1 GLN 62 HE22 0.12 -0.04 -0.05 -0.04 7.69 7.69 1mzaA1 SER 63 H 0.07 -0.04 -0.10 -0.55 8.46 7.84 1mzaA1 SER 63 HA 0.02 0.10 0.29 -0.75 4.49 4.14 1mzaA1 SER 63 HB2 0.02 -0.04 0.02 -0.04 3.95 3.90 1mzaA1 SER 63 HB3 -0.00 0.07 0.05 -0.04 3.93 4.00 1mzaA1 PRO 64 HA -0.35 0.27 0.80 -0.51 4.44 4.64 1mzaA1 PRO 64 HB2 -0.16 -0.01 -0.01 -0.04 2.28 2.06 1mzaA1 PRO 64 HB3 -0.62 0.02 0.06 -0.04 2.02 1.44 1mzaA1 PRO 64 HG2 -0.05 0.01 0.10 -0.04 2.03 2.06 1mzaA1 PRO 64 HG3 0.20 0.06 -0.01 -0.04 2.03 2.24 1mzaA1 PRO 64 HD2 0.04 -0.01 0.06 -0.04 3.68 3.73 1mzaA1 PRO 64 HD3 0.14 0.26 -0.26 -0.04 3.65 3.75 1mzaA1 THR 65 H -0.19 0.67 0.47 -0.55 8.28 8.68 1mzaA1 THR 65 HA -0.12 0.04 0.90 -0.75 4.39 4.45 1mzaA1 THR 65 HB -0.08 0.16 0.06 -0.04 4.32 4.42 1mzaA1 THR 65 HG23 -0.07 0.01 -0.29 -0.04 1.22 0.83 1mzaA1 VAL 66 H -0.08 0.79 0.31 -0.55 8.24 8.71 1mzaA1 VAL 66 HA -0.05 0.29 0.93 -0.75 4.13 4.55 1mzaA1 VAL 66 HB -0.05 -0.03 -0.02 -0.04 2.12 1.97 1mzaA1 VAL 66 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.64 1mzaA1 VAL 66 HG23 -0.04 -0.01 -0.29 -0.04 0.95 0.56 1mzaA1 VAL 67 H -0.05 0.38 0.22 -0.55 8.24 8.25 1mzaA1 VAL 67 HA -0.04 0.32 1.11 -0.75 4.13 4.77 1mzaA1 VAL 67 HB -0.13 -0.05 0.12 -0.04 2.12 2.02 1mzaA1 VAL 67 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.67 1mzaA1 VAL 67 HG23 -0.09 -0.00 -0.20 -0.04 0.95 0.62 1mzaA1 LEU 68 H 0.00 0.65 0.34 -0.55 8.37 8.82 1mzaA1 LEU 68 HA 0.08 0.25 0.93 -0.75 4.35 4.86 1mzaA1 LEU 68 HB2 0.02 0.01 0.14 -0.04 1.64 1.77 1mzaA1 LEU 68 HB3 0.05 0.05 0.08 -0.04 1.64 1.78 1mzaA1 LEU 68 HG 0.07 0.10 0.01 -0.04 1.64 1.78 1mzaA1 LEU 68 HD13 0.05 0.01 -0.25 -0.04 0.93 0.69 1mzaA1 LEU 68 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1mzaA1 GLY 69 H 0.10 0.28 0.24 -0.55 8.43 8.51 1mzaA1 GLY 69 HA2 0.13 0.24 0.40 -0.51 4.01 4.27 1mzaA1 GLY 69 HA3 0.06 0.25 0.39 -0.51 4.01 4.20 1mzaA1 ALA 70 H 0.23 0.16 -0.22 -0.55 8.40 8.02 1mzaA1 ALA 70 HA 0.27 0.18 0.90 -0.75 4.34 4.93 1mzaA1 ALA 70 HB3 0.07 0.04 -0.23 -0.04 1.41 1.24 1mzaA1 HIS 71 H 0.20 0.08 0.10 -0.55 8.41 8.24 1mzaA1 HIS 71 HA 0.12 0.16 0.83 -0.75 4.63 4.99 1mzaA1 HIS 71 HB2 -0.57 -0.03 -0.05 -0.04 3.26 2.57 1mzaA1 HIS 71 HB3 -0.18 -0.01 0.08 -0.04 3.20 3.05 1mzaA1 HIS 71 HD2 -0.07 -0.01 -0.07 -0.04 6.97 6.78 1mzaA1 HIS 71 HE1 -0.13 0.23 -0.00 -0.04 7.75 7.81 1mzaA1 SER 72 H 0.10 0.08 0.16 -0.55 8.46 8.26 1mzaA1 SER 72 HA -0.00 0.39 0.97 -0.75 4.49 5.09 1mzaA1 SER 72 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 1mzaA1 SER 72 HB3 0.03 0.05 0.10 -0.04 3.93 4.07 1mzaA1 LEU 73 H -0.07 0.74 0.32 -0.55 8.37 8.81 1mzaA1 LEU 73 HA -0.24 0.08 0.38 -0.75 4.35 3.82 1mzaA1 LEU 73 HB2 -0.17 0.02 0.20 -0.04 1.64 1.65 1mzaA1 LEU 73 HB3 -0.18 0.01 -0.05 -0.04 1.64 1.37 1mzaA1 LEU 73 HG -0.41 -0.05 -0.02 -0.04 1.64 1.11 1mzaA1 LEU 73 HD13 -1.36 0.01 -0.16 -0.04 0.93 -0.61 1mzaA1 LEU 73 HD23 -0.42 0.04 -0.06 -0.04 0.89 0.41 1mzaA1 SER 74 H -0.05 -0.05 -0.06 -0.55 8.46 7.75 1mzaA1 SER 74 HA -0.07 0.24 0.70 -0.75 4.49 4.61 1mzaA1 SER 74 HB2 -0.03 0.01 0.01 -0.04 3.95 3.90 1mzaA1 SER 74 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 1mzaA1 LYS 75 H -0.01 -0.08 -0.11 -0.55 8.42 7.66 1mzaA1 LYS 75 HA -0.01 0.06 0.48 -0.75 4.32 4.10 1mzaA1 LYS 75 HB2 0.02 -0.03 -0.04 -0.04 1.87 1.78 1mzaA1 LYS 75 HB3 0.01 0.07 0.05 -0.04 1.79 1.89 1mzaA1 LYS 75 HG2 0.01 0.03 0.00 -0.04 1.46 1.45 1mzaA1 LYS 75 HG3 0.01 -0.11 0.03 -0.04 1.46 1.35 1mzaA1 LYS 75 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 1mzaA1 LYS 75 HD3 0.02 0.05 0.01 -0.04 1.68 1.71 1mzaA1 LYS 75 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1mzaA1 LYS 75 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 1mzaA1 ASN 76 H 0.00 0.05 0.16 -0.55 8.53 8.20 1mzaA1 ASN 76 HA -0.00 0.16 0.51 -0.75 4.76 4.67 1mzaA1 ASN 76 HB2 0.00 -0.06 0.09 -0.04 2.88 2.87 1mzaA1 ASN 76 HB3 -0.00 0.02 -0.01 -0.04 2.79 2.76 1mzaA1 ASN 76 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1mzaA1 ASN 76 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.67 1mzaA1 GLU 77 H 0.01 0.31 0.17 -0.55 8.60 8.55 1mzaA1 GLU 77 HA 0.04 0.09 0.76 -0.75 4.29 4.43 1mzaA1 GLU 77 HB2 0.08 0.09 0.03 -0.04 2.09 2.24 1mzaA1 GLU 77 HB3 0.11 -0.06 0.04 -0.04 1.99 2.04 1mzaA1 GLU 77 HG2 0.08 0.04 -0.16 -0.04 2.34 2.26 1mzaA1 GLU 77 HG3 0.05 0.17 -0.77 -0.04 2.34 1.75 1mzaA1 ALA 78 H 0.01 0.14 0.12 -0.55 8.40 8.12 1mzaA1 ALA 78 HA -0.00 0.10 0.41 -0.75 4.34 4.09 1mzaA1 ALA 78 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1mzaA1 SER 79 H -0.08 0.02 -0.14 -0.55 8.46 7.71 1mzaA1 SER 79 HA -0.00 0.10 0.46 -0.75 4.49 4.29 1mzaA1 SER 79 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.99 1mzaA1 SER 79 HB3 -0.03 -0.11 0.07 -0.04 3.93 3.81 1mzaA1 LYS 80 H 0.00 0.32 -0.57 -0.55 8.42 7.62 1mzaA1 LYS 80 HA 0.03 0.36 0.62 -0.75 4.32 4.58 1mzaA1 LYS 80 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 1mzaA1 LYS 80 HB3 -0.00 -0.06 -0.14 -0.04 1.79 1.54 1mzaA1 LYS 80 HG2 0.03 0.07 -0.17 -0.04 1.46 1.35 1mzaA1 LYS 80 HG3 0.06 -0.10 -0.06 -0.04 1.46 1.32 1mzaA1 LYS 80 HD2 0.00 -0.17 0.06 -0.04 1.69 1.54 1mzaA1 LYS 80 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1mzaA1 LYS 80 HE2 -0.02 -0.10 -0.08 -0.04 2.99 2.75 1mzaA1 LYS 80 HE3 0.04 -0.19 0.00 -0.04 2.99 2.80 1mzaA1 GLN 81 H 0.01 0.49 0.21 -0.55 8.47 8.63 1mzaA1 GLN 81 HA -0.01 0.13 0.82 -0.75 4.36 4.54 1mzaA1 GLN 81 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 1mzaA1 GLN 81 HB3 -0.01 -0.03 -0.05 -0.04 2.02 1.89 1mzaA1 GLN 81 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.31 1mzaA1 GLN 81 HG3 0.00 0.11 -0.43 -0.04 2.39 2.03 1mzaA1 GLN 81 HE21 0.01 0.51 0.08 -0.04 6.97 7.53 1mzaA1 GLN 81 HE22 0.01 0.01 -0.11 -0.04 7.69 7.56 1mzaA1 THR 82 H -0.02 0.19 0.08 -0.55 8.28 7.97 1mzaA1 THR 82 HA -0.04 0.31 1.07 -0.75 4.39 4.98 1mzaA1 THR 82 HB -0.04 -0.04 0.15 -0.04 4.32 4.35 1mzaA1 THR 82 HG23 -0.05 -0.01 -0.19 -0.04 1.22 0.93 1mzaA1 LEU 83 H -0.05 0.64 0.30 -0.55 8.37 8.72 1mzaA1 LEU 83 HA -0.06 0.13 0.93 -0.75 4.35 4.60 1mzaA1 LEU 83 HB2 -0.06 0.02 0.05 -0.04 1.64 1.62 1mzaA1 LEU 83 HB3 -0.08 0.00 0.03 -0.04 1.64 1.55 1mzaA1 LEU 83 HG -0.05 -0.02 -0.11 -0.04 1.64 1.41 1mzaA1 LEU 83 HD13 -0.03 0.01 -0.43 -0.04 0.93 0.44 1mzaA1 LEU 83 HD23 -0.05 0.04 -0.16 -0.04 0.89 0.68 1mzaA1 GLU 84 H -0.08 0.10 0.18 -0.55 8.60 8.26 1mzaA1 GLU 84 HA -0.09 0.19 0.70 -0.75 4.29 4.33 1mzaA1 GLU 84 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.07 1mzaA1 GLU 84 HB3 -0.08 -0.06 0.03 -0.04 1.99 1.83 1mzaA1 GLU 84 HG2 -0.08 0.13 -0.07 -0.04 2.34 2.28 1mzaA1 GLU 84 HG3 -0.07 0.10 0.07 -0.04 2.34 2.40 1mzaA1 ILE 85 H -0.15 0.46 0.19 -0.55 8.25 8.21 1mzaA1 ILE 85 HA -0.24 0.09 0.63 -0.75 4.18 3.91 1mzaA1 ILE 85 HB -0.29 0.08 -0.02 -0.04 1.89 1.63 1mzaA1 ILE 85 HG12 -0.21 0.02 -0.27 -0.04 1.49 0.99 1mzaA1 ILE 85 HG13 -0.17 -0.07 -0.31 -0.04 1.21 0.62 1mzaA1 ILE 85 HG23 -0.86 0.00 -0.33 -0.04 0.93 -0.29 1mzaA1 ILE 85 HD13 -0.15 -0.00 -0.26 -0.04 0.88 0.43 1mzaA1 LYS 86 H -0.26 0.54 0.20 -0.55 8.42 8.34 1mzaA1 LYS 86 HA -0.14 0.04 0.47 -0.75 4.32 3.94 1mzaA1 LYS 86 HB2 -0.18 -0.03 -0.24 -0.04 1.87 1.38 1mzaA1 LYS 86 HB3 -0.25 0.07 -0.19 -0.04 1.79 1.38 1mzaA1 LYS 86 HG2 -0.11 -0.01 -0.15 -0.04 1.46 1.15 1mzaA1 LYS 86 HG3 -0.10 -0.04 -0.02 -0.04 1.46 1.25 1mzaA1 LYS 86 HD2 -0.18 0.01 -0.16 -0.04 1.69 1.31 1mzaA1 LYS 86 HD3 -0.09 -0.06 -0.10 -0.04 1.68 1.40 1mzaA1 LYS 86 HE2 -0.18 0.19 -0.10 -0.04 2.99 2.86 1mzaA1 LYS 86 HE3 -0.13 -0.04 -0.07 -0.04 2.99 2.71 1mzaA1 LYS 87 H -0.32 0.33 0.06 -0.55 8.42 7.94 1mzaA1 LYS 87 HA -0.17 0.07 0.34 -0.75 4.32 3.81 1mzaA1 LYS 87 HB2 0.00 0.03 0.04 -0.04 1.87 1.91 1mzaA1 LYS 87 HB3 -0.06 0.20 -0.09 -0.04 1.79 1.80 1mzaA1 LYS 87 HG2 -0.15 -0.06 -0.21 -0.04 1.46 1.00 1mzaA1 LYS 87 HG3 -0.06 -0.05 -0.26 -0.04 1.46 1.05 1mzaA1 LYS 87 HD2 0.05 0.04 -0.13 -0.04 1.69 1.61 1mzaA1 LYS 87 HD3 -0.01 0.00 -0.11 -0.04 1.68 1.52 1mzaA1 LYS 87 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1mzaA1 LYS 87 HE3 0.10 -0.01 -0.12 -0.04 2.99 2.92 1mzaA1 PHE 88 H 0.15 0.19 0.13 -0.55 8.34 8.25 1mzaA1 PHE 88 HA 0.09 0.20 0.88 -0.75 4.62 5.04 1mzaA1 PHE 88 HB2 0.07 0.00 0.08 -0.04 3.15 3.25 1mzaA1 PHE 88 HB3 0.10 -0.00 -0.06 -0.04 3.06 3.05 1mzaA1 PHE 88 HD2 0.07 0.01 -0.10 -0.04 7.28 7.22 1mzaA1 PHE 88 HE2 0.04 0.04 -0.14 -0.04 7.38 7.28 1mzaA1 PHE 88 HZ -0.13 0.01 -0.10 -0.04 7.32 7.06 1mzaA1 ILE 89 H 0.33 0.62 0.17 -0.55 8.25 8.83 1mzaA1 ILE 89 HA 0.26 0.21 0.87 -0.75 4.18 4.77 1mzaA1 ILE 89 HB 0.34 -0.07 0.17 -0.04 1.89 2.29 1mzaA1 ILE 89 HG12 0.19 0.08 -0.23 -0.04 1.49 1.49 1mzaA1 ILE 89 HG13 0.20 -0.04 -0.49 -0.04 1.21 0.84 1mzaA1 ILE 89 HG23 0.36 0.00 -0.06 -0.04 0.93 1.19 1mzaA1 ILE 89 HD13 0.33 -0.00 -0.10 -0.04 0.88 1.06 1mzaA1 PRO 90 HA 0.33 0.03 0.83 -0.51 4.44 5.12 1mzaA1 PRO 90 HB2 0.08 0.12 0.08 -0.04 2.28 2.52 1mzaA1 PRO 90 HB3 0.13 -0.05 0.08 -0.04 2.02 2.14 1mzaA1 PRO 90 HG2 0.08 0.06 -0.02 -0.04 2.03 2.11 1mzaA1 PRO 90 HG3 0.07 0.02 0.00 -0.04 2.03 2.08 1mzaA1 PRO 90 HD2 0.18 0.16 0.08 -0.04 3.68 4.06 1mzaA1 PRO 90 HD3 0.22 0.06 -0.21 -0.04 3.65 3.68 1mzaA1 PHE 91 H -0.11 0.43 0.35 -0.55 8.34 8.46 1mzaA1 PHE 91 HA -0.97 -0.03 0.41 -0.75 4.62 3.28 1mzaA1 PHE 91 HB2 -1.06 -0.06 0.19 -0.04 3.15 2.18 1mzaA1 PHE 91 HB3 -0.36 0.11 0.20 -0.04 3.06 2.97 1mzaA1 PHE 91 HD2 -1.12 0.07 0.01 -0.04 7.28 6.20 1mzaA1 PHE 91 HE2 -0.10 0.02 0.04 -0.04 7.38 7.31 1mzaA1 PHE 91 HZ -0.16 -0.03 0.02 -0.04 7.32 7.11 1mzaA1 SER 92 H -0.87 0.02 0.19 -0.55 8.46 7.26 1mzaA1 SER 92 HA -0.13 0.09 0.41 -0.75 4.49 4.10 1mzaA1 SER 92 HB2 -0.46 -0.06 0.07 -0.04 3.95 3.46 1mzaA1 SER 92 HB3 -0.17 -0.01 0.05 -0.04 3.93 3.76 1mzaA1 ARG 93 H -0.05 0.22 0.16 -0.55 8.46 8.24 1mzaA1 ARG 93 HA 0.02 0.07 0.66 -0.75 4.34 4.33 1mzaA1 ARG 93 HB2 0.01 -0.01 -0.06 -0.04 1.90 1.80 1mzaA1 ARG 93 HB3 0.02 -0.10 -0.26 -0.04 1.80 1.42 1mzaA1 ARG 93 HG2 0.13 -0.06 -0.03 -0.04 1.67 1.67 1mzaA1 ARG 93 HG3 0.08 0.26 -0.54 -0.04 1.67 1.43 1mzaA1 ARG 93 HD2 0.04 0.04 -0.10 -0.04 3.22 3.15 1mzaA1 ARG 93 HD3 0.05 0.20 0.01 -0.04 3.22 3.45 1mzaA1 VAL 94 H 0.02 0.12 0.11 -0.55 8.24 7.94 1mzaA1 VAL 94 HA -0.00 0.18 0.76 -0.75 4.13 4.32 1mzaA1 VAL 94 HB -0.00 0.02 0.06 -0.04 2.12 2.16 1mzaA1 VAL 94 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.87 1mzaA1 VAL 94 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 1mzaA1 THR 95 H 0.02 0.04 -0.04 -0.55 8.28 7.75 1mzaA1 THR 95 HA 0.01 0.15 0.76 -0.75 4.39 4.55 1mzaA1 THR 95 HB 0.01 0.08 0.04 -0.04 4.32 4.41 1mzaA1 THR 95 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 1mzaA1 SER 96 H 0.01 0.11 -0.17 -0.55 8.46 7.86 1mzaA1 SER 96 HA 0.02 0.12 0.32 -0.75 4.49 4.19 1mzaA1 SER 96 HB2 0.00 0.02 0.04 -0.04 3.95 3.96 1mzaA1 SER 96 HB3 0.00 -0.19 0.16 -0.04 3.93 3.86 1mzaA1 ASP 97 H 0.01 -0.01 0.01 -0.55 8.40 7.86 1mzaA1 ASP 97 HA 0.01 -0.02 0.33 -0.75 4.63 4.19 1mzaA1 ASP 97 HB2 0.01 -0.14 -0.49 -0.04 2.71 2.05 1mzaA1 ASP 97 HB3 0.01 0.22 -0.04 -0.04 2.70 2.86 1mzaA1 PRO 98 HA -0.00 -0.11 0.36 -0.51 4.44 4.18 1mzaA1 PRO 98 HB2 -0.01 0.06 0.06 -0.04 2.28 2.35 1mzaA1 PRO 98 HB3 -0.05 0.04 0.07 -0.04 2.02 2.05 1mzaA1 PRO 98 HG2 0.00 0.05 0.07 -0.04 2.03 2.12 1mzaA1 PRO 98 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 1mzaA1 PRO 98 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 1mzaA1 PRO 98 HD3 0.01 0.03 0.17 -0.04 3.65 3.82 1mzaA1 GLN 99 H -0.00 -0.01 0.11 -0.55 8.47 8.02 1mzaA1 GLN 99 HA 0.02 -0.15 0.37 -0.75 4.36 3.85 1mzaA1 GLN 99 HB2 0.01 0.26 0.06 -0.04 2.15 2.44 1mzaA1 GLN 99 HB3 0.00 -0.06 0.07 -0.04 2.02 1.98 1mzaA1 GLN 99 HG2 0.09 0.02 -0.06 -0.04 2.40 2.41 1mzaA1 GLN 99 HG3 0.18 -0.03 -0.02 -0.04 2.39 2.48 1mzaA1 GLN 99 HE21 -0.02 0.00 -0.15 -0.04 6.97 6.76 1mzaA1 GLN 99 HE22 -0.00 0.34 -0.52 -0.04 7.69 7.47 1mzaA1 SER 100 H 0.01 -0.05 -0.07 -0.55 8.46 7.81 1mzaA1 SER 100 HA 0.02 -0.09 0.42 -0.75 4.49 4.09 1mzaA1 SER 100 HB2 0.03 0.29 0.15 -0.04 3.95 4.38 1mzaA1 SER 100 HB3 0.02 0.23 -0.09 -0.04 3.93 4.05 1mzaA1 ASN 101 H -0.00 0.12 0.11 -0.55 8.53 8.20 1mzaA1 ASN 101 HA -0.14 -0.00 0.32 -0.75 4.76 4.18 1mzaA1 ASN 101 HB2 0.08 0.28 0.02 -0.04 2.88 3.22 1mzaA1 ASN 101 HB3 0.01 -0.01 0.20 -0.04 2.79 2.95 1mzaA1 ASN 101 HD21 0.09 -0.05 -0.03 -0.04 7.03 7.01 1mzaA1 ASN 101 HD22 0.12 0.12 -0.13 -0.04 7.74 7.80 1mzaA1 ASP 102 H -0.08 0.04 -0.16 -0.55 8.40 7.65 1mzaA1 ASP 102 HA -0.01 0.18 0.53 -0.75 4.63 4.57 1mzaA1 ASP 102 HB2 -0.00 -0.02 0.08 -0.04 2.71 2.72 1mzaA1 ASP 102 HB3 -0.02 0.04 0.22 -0.04 2.70 2.90 1mzaA1 ILE 103 H -0.10 0.75 0.24 -0.55 8.25 8.59 1mzaA1 ILE 103 HA 0.05 0.22 0.91 -0.75 4.18 4.60 1mzaA1 ILE 103 HB -0.36 -0.01 -0.20 -0.04 1.89 1.29 1mzaA1 ILE 103 HG12 0.62 0.02 -0.12 -0.04 1.49 1.96 1mzaA1 ILE 103 HG13 0.17 0.13 0.13 -0.04 1.21 1.59 1mzaA1 ILE 103 HG23 -0.79 -0.01 -0.08 -0.04 0.93 0.00 1mzaA1 ILE 103 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 1mzaA1 MET 104 H 0.29 0.89 0.32 -0.55 8.47 9.43 1mzaA1 MET 104 HA 0.63 0.15 0.78 -0.75 4.52 5.34 1mzaA1 MET 104 HB2 0.22 -0.06 -0.31 -0.04 2.15 1.96 1mzaA1 MET 104 HB3 0.25 0.01 -0.55 -0.04 2.03 1.71 1mzaA1 MET 104 HG2 0.38 0.10 -0.52 -0.04 2.63 2.55 1mzaA1 MET 104 HG3 0.37 -0.04 -0.54 -0.04 2.56 2.31 1mzaA1 MET 104 HE3 0.24 0.04 -0.33 -0.04 2.10 2.01 1mzaA1 LEU 105 H 0.53 0.63 0.18 -0.55 8.37 9.17 1mzaA1 LEU 105 HA 0.24 0.22 0.91 -0.75 4.35 4.96 1mzaA1 LEU 105 HB2 0.12 0.10 0.16 -0.04 1.64 1.98 1mzaA1 LEU 105 HB3 0.39 0.03 -0.06 -0.04 1.64 1.96 1mzaA1 LEU 105 HG -0.95 -0.09 -0.13 -0.04 1.64 0.43 1mzaA1 LEU 105 HD13 -1.09 0.01 -0.08 -0.04 0.93 -0.28 1mzaA1 LEU 105 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 1mzaA1 VAL 106 H 0.24 0.57 0.26 -0.55 8.24 8.76 1mzaA1 VAL 106 HA -0.01 0.25 1.08 -0.75 4.13 4.70 1mzaA1 VAL 106 HB 0.05 -0.05 0.05 -0.04 2.12 2.14 1mzaA1 VAL 106 HG13 -0.25 0.01 -0.27 -0.04 0.97 0.41 1mzaA1 VAL 106 HG23 0.26 -0.00 -0.34 -0.04 0.95 0.82 1mzaA1 LYS 107 H -0.26 0.50 0.19 -0.55 8.42 8.29 1mzaA1 LYS 107 HA -1.26 0.18 0.67 -0.75 4.32 3.16 1mzaA1 LYS 107 HB2 -0.89 0.01 0.03 -0.04 1.87 0.99 1mzaA1 LYS 107 HB3 -0.39 -0.08 0.13 -0.04 1.79 1.41 1mzaA1 LYS 107 HG2 -0.37 -0.05 -0.10 -0.04 1.46 0.90 1mzaA1 LYS 107 HG3 -0.48 0.10 -0.27 -0.04 1.46 0.78 1mzaA1 LYS 107 HD2 -1.50 0.10 0.08 -0.04 1.69 0.32 1mzaA1 LYS 107 HD3 -1.27 0.02 -0.06 -0.04 1.68 0.33 1mzaA1 LYS 107 HE2 -0.36 0.15 -0.04 -0.04 2.99 2.71 1mzaA1 LYS 107 HE3 -0.29 -0.05 -0.06 -0.04 2.99 2.55 1mzaA1 LEU 108 H -0.56 0.78 0.38 -0.55 8.37 8.41 1mzaA1 LEU 108 HA -0.24 0.04 0.70 -0.75 4.35 4.10 1mzaA1 LEU 108 HB2 -0.22 0.03 0.15 -0.04 1.64 1.56 1mzaA1 LEU 108 HB3 -0.15 -0.06 0.10 -0.04 1.64 1.49 1mzaA1 LEU 108 HG -0.20 0.15 -0.30 -0.04 1.64 1.25 1mzaA1 LEU 108 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 1mzaA1 LEU 108 HD23 -0.11 -0.03 -0.25 -0.04 0.89 0.45 1mzaA1 GLN 109 H -0.16 0.76 0.33 -0.55 8.47 8.85 1mzaA1 GLN 109 HA -0.14 0.04 0.38 -0.75 4.36 3.88 1mzaA1 GLN 109 HB2 -0.11 0.07 -0.08 -0.04 2.15 1.98 1mzaA1 GLN 109 HB3 -0.09 -0.11 0.09 -0.04 2.02 1.87 1mzaA1 GLN 109 HG2 -0.07 -0.04 -0.04 -0.04 2.40 2.22 1mzaA1 GLN 109 HG3 -0.07 -0.02 -0.06 -0.04 2.39 2.20 1mzaA1 GLN 109 HE21 -0.07 0.03 -0.01 -0.04 6.97 6.88 1mzaA1 GLN 109 HE22 -0.06 -0.02 -0.05 -0.04 7.69 7.51 1mzaA1 THR 110 H -0.11 0.15 -0.05 -0.55 8.28 7.72 1mzaA1 THR 110 HA -0.07 0.17 0.72 -0.75 4.39 4.45 1mzaA1 THR 110 HB -0.04 -0.02 0.10 -0.04 4.32 4.32 1mzaA1 THR 110 HG23 -0.05 -0.01 -0.19 -0.04 1.22 0.92 1mzaA1 ALA 111 H -0.04 0.09 0.08 -0.55 8.40 7.98 1mzaA1 ALA 111 HA -0.05 0.16 0.43 -0.75 4.34 4.13 1mzaA1 ALA 111 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.37 1mzaA1 ALA 112 H -0.01 0.63 0.29 -0.55 8.40 8.76 1mzaA1 ALA 112 HA -0.01 0.02 0.51 -0.75 4.34 4.10 1mzaA1 ALA 112 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1mzaA1 LYS 113 H -0.00 0.11 0.12 -0.55 8.42 8.10 1mzaA1 LYS 113 HA -0.00 0.05 0.59 -0.75 4.32 4.21 1mzaA1 LYS 113 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.89 1mzaA1 LYS 113 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1mzaA1 LYS 113 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 1mzaA1 LYS 113 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 1mzaA1 LYS 113 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1mzaA1 LYS 113 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1mzaA1 LYS 113 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1mzaA1 LYS 113 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1mzaA1 LEU 114 H 0.00 0.09 0.19 -0.55 8.37 8.10 1mzaA1 LEU 114 HA 0.01 0.38 0.85 -0.75 4.35 4.84 1mzaA1 LEU 114 HB2 0.01 -0.08 0.12 -0.04 1.64 1.64 1mzaA1 LEU 114 HB3 0.01 0.04 0.14 -0.04 1.64 1.79 1mzaA1 LEU 114 HG 0.02 0.05 0.03 -0.04 1.64 1.70 1mzaA1 LEU 114 HD13 0.03 -0.03 0.02 -0.04 0.93 0.92 1mzaA1 LEU 114 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 1mzaA1 ASN 115 H -0.01 0.60 0.31 -0.55 8.53 8.87 1mzaA1 ASN 115 HA -0.05 0.09 0.38 -0.75 4.76 4.43 1mzaA1 ASN 115 HB2 -0.09 -0.16 0.19 -0.04 2.88 2.78 1mzaA1 ASN 115 HB3 -0.04 0.20 0.02 -0.04 2.79 2.93 1mzaA1 ASN 115 HD21 -0.00 0.10 -0.13 -0.04 7.03 6.96 1mzaA1 ASN 115 HD22 -0.02 0.02 -0.18 -0.04 7.74 7.53 1mzaA1 LYS 116 H -0.19 0.15 0.14 -0.55 8.42 7.97 1mzaA1 LYS 116 HA -0.11 0.10 0.37 -0.75 4.32 3.92 1mzaA1 LYS 116 HB2 -0.42 -0.05 0.15 -0.04 1.87 1.51 1mzaA1 LYS 116 HB3 -0.44 0.08 -0.03 -0.04 1.79 1.36 1mzaA1 LYS 116 HG2 -0.12 0.01 0.03 -0.04 1.46 1.34 1mzaA1 LYS 116 HG3 -0.09 0.03 0.06 -0.04 1.46 1.42 1mzaA1 LYS 116 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.56 1mzaA1 LYS 116 HD3 -0.12 -0.01 0.06 -0.04 1.68 1.56 1mzaA1 LYS 116 HE2 -0.06 0.00 0.01 -0.04 2.99 2.91 1mzaA1 LYS 116 HE3 -0.05 0.01 0.00 -0.04 2.99 2.92 1mzaA1 HIS 117 H -0.25 0.02 -0.23 -0.55 8.41 7.40 1mzaA1 HIS 117 HA -0.02 0.30 0.88 -0.75 4.63 5.03 1mzaA1 HIS 117 HB2 -0.16 0.04 0.06 -0.04 3.26 3.17 1mzaA1 HIS 117 HB3 -0.22 0.01 0.14 -0.04 3.20 3.09 1mzaA1 HIS 117 HD2 -0.17 -0.01 -0.00 -0.04 6.97 6.74 1mzaA1 HIS 117 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 1mzaA1 VAL 118 H -0.00 0.21 -0.38 -0.55 8.24 7.52 1mzaA1 VAL 118 HA 0.05 0.34 0.99 -0.75 4.13 4.76 1mzaA1 VAL 118 HB 0.02 -0.07 0.19 -0.04 2.12 2.22 1mzaA1 VAL 118 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1mzaA1 VAL 118 HG23 0.04 -0.05 -0.19 -0.04 0.95 0.71 1mzaA1 LYS 119 H 0.06 0.41 -0.03 -0.55 8.42 8.30 1mzaA1 LYS 119 HA 0.04 0.15 0.92 -0.75 4.32 4.68 1mzaA1 LYS 119 HB2 0.03 -0.05 0.08 -0.04 1.87 1.89 1mzaA1 LYS 119 HB3 0.02 0.07 -0.18 -0.04 1.79 1.66 1mzaA1 LYS 119 HG2 0.07 -0.05 -0.20 -0.04 1.46 1.24 1mzaA1 LYS 119 HG3 0.13 0.03 -0.47 -0.04 1.46 1.10 1mzaA1 LYS 119 HD2 0.03 0.00 -0.07 -0.04 1.69 1.62 1mzaA1 LYS 119 HD3 0.09 -0.05 -0.10 -0.04 1.68 1.58 1mzaA1 LYS 119 HE2 0.03 0.24 -0.04 -0.04 2.99 3.17 1mzaA1 LYS 119 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 1mzaA1 MET 120 H 0.05 0.08 0.09 -0.55 8.47 8.15 1mzaA1 MET 120 HA 0.11 0.38 0.76 -0.75 4.52 5.01 1mzaA1 MET 120 HB2 0.09 -0.05 -0.06 -0.04 2.15 2.09 1mzaA1 MET 120 HB3 0.13 0.07 -0.27 -0.04 2.03 1.92 1mzaA1 MET 120 HG2 0.10 0.04 -0.43 -0.04 2.63 2.30 1mzaA1 MET 120 HG3 0.07 -0.07 -0.17 -0.04 2.56 2.35 1mzaA1 MET 120 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.11 1mzaA1 LEU 121 H 0.08 0.68 0.32 -0.55 8.37 8.91 1mzaA1 LEU 121 HA -0.07 0.11 0.93 -0.75 4.35 4.56 1mzaA1 LEU 121 HB2 -0.25 -0.04 -0.05 -0.04 1.64 1.26 1mzaA1 LEU 121 HB3 -0.27 0.01 0.07 -0.04 1.64 1.41 1mzaA1 LEU 121 HG -0.25 0.12 -0.29 -0.04 1.64 1.18 1mzaA1 LEU 121 HD13 -0.28 -0.03 0.02 -0.04 0.93 0.60 1mzaA1 LEU 121 HD23 -1.43 -0.03 -0.10 -0.04 0.89 -0.71 1mzaA1 HIS 122 H -0.00 0.11 0.11 -0.55 8.41 8.08 1mzaA1 HIS 122 HA 0.06 0.11 0.54 -0.75 4.63 4.59 1mzaA1 HIS 122 HB2 0.01 -0.06 0.12 -0.04 3.26 3.30 1mzaA1 HIS 122 HB3 0.01 0.12 0.02 -0.04 3.20 3.30 1mzaA1 HIS 122 HD2 0.03 0.04 -0.24 -0.04 6.97 6.75 1mzaA1 HIS 122 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 1mzaA1 ILE 123 H 0.10 0.11 0.19 -0.55 8.25 8.11 1mzaA1 ILE 123 HA 0.08 0.08 0.60 -0.75 4.18 4.19 1mzaA1 ILE 123 HB -0.19 0.00 0.11 -0.04 1.89 1.77 1mzaA1 ILE 123 HG12 -0.02 -0.07 0.11 -0.04 1.49 1.46 1mzaA1 ILE 123 HG13 -0.05 0.22 -0.20 -0.04 1.21 1.14 1mzaA1 ILE 123 HG23 0.02 -0.00 0.02 -0.04 0.93 0.93 1mzaA1 ILE 123 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 1mzaA1 ARG 124 H -0.21 0.36 0.27 -0.55 8.46 8.33 1mzaA1 ARG 124 HA -0.09 -0.04 0.38 -0.75 4.34 3.83 1mzaA1 ARG 124 HB2 -0.19 -0.17 0.10 -0.04 1.90 1.61 1mzaA1 ARG 124 HB3 -0.33 0.13 0.06 -0.04 1.80 1.62 1mzaA1 ARG 124 HG2 -0.14 0.01 0.15 -0.04 1.67 1.65 1mzaA1 ARG 124 HG3 -0.06 -0.02 -0.28 -0.04 1.67 1.27 1mzaA1 ARG 124 HD2 0.01 0.12 -0.03 -0.04 3.22 3.28 1mzaA1 ARG 124 HD3 0.04 -0.05 0.06 -0.04 3.22 3.23 1mzaA1 SER 125 H -0.05 -0.13 0.24 -0.55 8.46 7.98 1mzaA1 SER 125 HA -0.03 0.28 1.01 -0.75 4.49 4.99 1mzaA1 SER 125 HB2 -0.02 0.00 0.03 -0.04 3.95 3.92 1mzaA1 SER 125 HB3 -0.03 0.11 -0.00 -0.04 3.93 3.97 1mzaA1 LYS 126 H -0.02 -0.23 0.24 -0.55 8.42 7.86 1mzaA1 LYS 126 HA 0.00 0.19 0.58 -0.75 4.32 4.34 1mzaA1 LYS 126 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 1mzaA1 LYS 126 HB3 -0.00 0.01 -0.31 -0.04 1.79 1.44 1mzaA1 LYS 126 HG2 0.00 -0.02 -0.25 -0.04 1.46 1.15 1mzaA1 LYS 126 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.30 1mzaA1 LYS 126 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 1mzaA1 LYS 126 HD3 0.00 0.00 -0.05 -0.04 1.68 1.59 1mzaA1 LYS 126 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1mzaA1 LYS 126 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.93 1mzaA1 THR 128 H -0.01 -0.18 0.18 -0.55 8.28 7.73 1mzaA1 THR 128 HA 0.04 0.05 0.54 -0.75 4.39 4.27 1mzaA1 THR 128 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 1mzaA1 THR 128 HG23 0.15 0.08 -0.04 -0.04 1.22 1.36 1mzaA1 SER 129 H 0.05 0.08 0.22 -0.55 8.46 8.26 1mzaA1 SER 129 HA 0.05 0.13 0.53 -0.75 4.49 4.45 1mzaA1 SER 129 HB2 0.01 -0.03 0.03 -0.04 3.95 3.92 1mzaA1 SER 129 HB3 0.00 -0.03 0.04 -0.04 3.93 3.91 1mzaA1 LEU 130 H -0.04 0.19 0.08 -0.55 8.37 8.05 1mzaA1 LEU 130 HA -0.19 0.16 0.91 -0.75 4.35 4.48 1mzaA1 LEU 130 HB2 -0.56 0.06 -0.16 -0.04 1.64 0.94 1mzaA1 LEU 130 HB3 -0.17 -0.02 0.07 -0.04 1.64 1.48 1mzaA1 LEU 130 HG -0.19 0.03 -0.30 -0.04 1.64 1.14 1mzaA1 LEU 130 HD13 -0.46 -0.01 -0.07 -0.04 0.93 0.35 1mzaA1 LEU 130 HD23 -0.27 -0.01 -0.18 -0.04 0.89 0.39 1mzaA1 ARG 131 H -0.08 0.16 0.06 -0.55 8.46 8.05 1mzaA1 ARG 131 HA -0.05 0.10 0.65 -0.75 4.34 4.28 1mzaA1 ARG 131 HB2 -0.04 -0.02 0.04 -0.04 1.90 1.84 1mzaA1 ARG 131 HB3 -0.03 0.13 0.03 -0.04 1.80 1.88 1mzaA1 ARG 131 HG2 -0.02 0.01 0.00 -0.04 1.67 1.62 1mzaA1 ARG 131 HG3 -0.03 -0.06 -0.14 -0.04 1.67 1.41 1mzaA1 ARG 131 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1mzaA1 ARG 131 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.15 1mzaA1 SER 132 H -0.04 0.07 0.14 -0.55 8.46 8.09 1mzaA1 SER 132 HA -0.05 0.10 0.30 -0.75 4.49 4.09 1mzaA1 SER 132 HB2 -0.05 0.01 -0.19 -0.04 3.95 3.68 1mzaA1 SER 132 HB3 -0.05 -0.02 -0.07 -0.04 3.93 3.75 1mzaA1 GLY 133 H -0.04 0.78 0.26 -0.55 8.43 8.88 1mzaA1 GLY 133 HA2 -0.03 0.01 0.35 -0.51 4.01 3.84 1mzaA1 GLY 133 HA3 -0.03 0.11 0.63 -0.51 4.01 4.21 1mzaA1 THR 134 H -0.05 0.29 -0.36 -0.55 8.28 7.60 1mzaA1 THR 134 HA -0.03 0.04 0.40 -0.75 4.39 4.04 1mzaA1 THR 134 HB -0.08 -0.03 -0.03 -0.04 4.32 4.14 1mzaA1 THR 134 HG23 -0.04 0.06 0.01 -0.04 1.22 1.21 1mzaA1 LYS 135 H -0.02 0.08 0.22 -0.55 8.42 8.14 1mzaA1 LYS 135 HA -0.02 0.22 0.78 -0.75 4.32 4.55 1mzaA1 LYS 135 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 1mzaA1 LYS 135 HB3 -0.01 -0.08 0.19 -0.04 1.79 1.86 1mzaA1 LYS 135 HG2 -0.01 0.00 -0.21 -0.04 1.46 1.21 1mzaA1 LYS 135 HG3 -0.01 0.03 0.06 -0.04 1.46 1.51 1mzaA1 LYS 135 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1mzaA1 LYS 135 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 1mzaA1 LYS 135 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1mzaA1 LYS 135 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1mzaA1 CYS 136 H -0.03 0.63 0.41 -0.55 8.50 8.96 1mzaA1 CYS 136 HA -0.01 0.15 0.90 -0.75 4.58 4.87 1mzaA1 CYS 136 HB2 -0.10 -0.05 -0.19 -0.04 2.97 2.59 1mzaA1 CYS 136 HB3 -0.07 0.03 -0.14 -0.04 2.97 2.75 1mzaA1 LYS 137 H 0.00 0.79 0.39 -0.55 8.42 9.05 1mzaA1 LYS 137 HA 0.00 0.25 0.97 -0.75 4.32 4.79 1mzaA1 LYS 137 HB2 0.03 -0.03 0.04 -0.04 1.87 1.87 1mzaA1 LYS 137 HB3 0.02 0.01 -0.08 -0.04 1.79 1.70 1mzaA1 LYS 137 HG2 0.01 -0.07 -0.28 -0.04 1.46 1.08 1mzaA1 LYS 137 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 1mzaA1 LYS 137 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1mzaA1 LYS 137 HD3 0.01 0.01 -0.13 -0.04 1.68 1.53 1mzaA1 LYS 137 HE2 0.00 -0.02 -0.12 -0.04 2.99 2.81 1mzaA1 LYS 137 HE3 0.00 0.09 -0.19 -0.04 2.99 2.86 1mzaA1 VAL 138 H 0.03 0.59 0.31 -0.55 8.24 8.62 1mzaA1 VAL 138 HA 0.08 0.36 0.94 -0.75 4.13 4.76 1mzaA1 VAL 138 HB 0.10 -0.09 0.11 -0.04 2.12 2.19 1mzaA1 VAL 138 HG13 0.23 0.02 -0.19 -0.04 0.97 0.99 1mzaA1 VAL 138 HG23 0.06 -0.00 -0.20 -0.04 0.95 0.76 1mzaA1 THR 139 H 0.08 0.43 0.25 -0.55 8.28 8.49 1mzaA1 THR 139 HA -0.05 0.27 1.09 -0.75 4.39 4.95 1mzaA1 THR 139 HB 0.09 -0.01 0.16 -0.04 4.32 4.52 1mzaA1 THR 139 HG23 -0.19 0.01 -0.01 -0.04 1.22 0.99 1mzaA1 GLY 140 H -0.22 0.65 0.41 -0.55 8.43 8.73 1mzaA1 GLY 140 HA2 -0.13 0.08 0.44 -0.51 4.01 3.88 1mzaA1 GLY 140 HA3 0.05 0.06 0.49 -0.51 4.01 4.10 1mzaA1 TRP 141 H 0.37 0.29 0.10 -0.55 7.97 8.18 1mzaA1 TRP 141 HA -0.10 0.23 0.75 -0.75 4.62 4.74 1mzaA1 TRP 141 HB2 -0.68 0.02 0.00 -0.04 3.23 2.53 1mzaA1 TRP 141 HB3 -0.43 0.10 0.07 -0.04 3.23 2.93 1mzaA1 TRP 141 HD1 -0.19 0.21 -0.57 -0.04 7.22 6.62 1mzaA1 TRP 141 HE1 -0.19 0.31 -0.13 -0.04 10.20 10.15 1mzaA1 TRP 141 HE3 0.19 0.01 -0.06 -0.04 7.59 7.69 1mzaA1 TRP 141 HZ2 -0.03 0.02 -0.41 -0.04 7.44 6.98 1mzaA1 TRP 141 HZ3 0.10 0.11 -0.25 -0.04 7.13 7.05 1mzaA1 TRP 141 HH2 0.02 0.06 -0.28 -0.04 7.19 6.95 1mzaA1 GLY 142 H 0.10 -0.05 -0.41 -0.55 8.43 7.53 1mzaA1 GLY 142 HA2 0.14 0.20 -0.19 -0.51 4.01 3.66 1mzaA1 GLY 142 HA3 0.09 -0.08 0.00 -0.51 4.01 3.52 1mzaA1 ALA 143 H 0.08 0.38 -0.06 -0.55 8.40 8.25 1mzaA1 ALA 143 HA 0.04 0.03 0.47 -0.75 4.34 4.13 1mzaA1 ALA 143 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 1mzaA1 THR 144 H 0.02 0.10 0.18 -0.55 8.28 8.03 1mzaA1 THR 144 HA 0.02 0.28 0.74 -0.75 4.39 4.67 1mzaA1 THR 144 HB 0.01 0.02 0.14 -0.04 4.32 4.44 1mzaA1 THR 144 HG23 0.00 0.03 0.02 -0.04 1.22 1.23 1mzaA1 ASP 145 H 0.02 0.06 -0.04 -0.55 8.40 7.89 1mzaA1 ASP 145 HA 0.01 0.27 0.88 -0.75 4.63 5.04 1mzaA1 ASP 145 HB2 0.02 -0.03 0.11 -0.04 2.71 2.76 1mzaA1 ASP 145 HB3 0.01 -0.03 0.02 -0.04 2.70 2.65 1mzaA1 PRO 146 HA 0.02 0.06 0.42 -0.51 4.44 4.44 1mzaA1 PRO 146 HB2 0.01 0.08 -0.03 -0.04 2.28 2.30 1mzaA1 PRO 146 HB3 0.02 0.05 -0.05 -0.04 2.02 1.99 1mzaA1 PRO 146 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 1mzaA1 PRO 146 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 1mzaA1 PRO 146 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 1mzaA1 PRO 146 HD3 0.01 0.22 0.08 -0.04 3.65 3.92 1mzaA1 ASP 147 H 0.01 0.05 -0.33 -0.55 8.40 7.58 1mzaA1 ASP 147 HA 0.01 0.24 0.75 -0.75 4.63 4.88 1mzaA1 ASP 147 HB2 0.01 -0.03 0.01 -0.04 2.71 2.66 1mzaA1 ASP 147 HB3 0.01 0.01 0.14 -0.04 2.70 2.81 1mzaA1 SER 148 H 0.02 0.35 -0.38 -0.55 8.46 7.90 1mzaA1 SER 148 HA 0.01 0.07 0.72 -0.75 4.49 4.54 1mzaA1 SER 148 HB2 0.02 -0.10 0.08 -0.04 3.95 3.90 1mzaA1 SER 148 HB3 0.03 0.12 0.16 -0.04 3.93 4.20 1mzaA1 LEU 148 H 0.01 0.12 0.20 -0.55 8.37 8.15 1mzaA1 LEU 148 HA 0.01 0.13 0.56 -0.75 4.35 4.30 1mzaA1 LEU 148 HB2 0.00 -0.05 0.14 -0.04 1.64 1.69 1mzaA1 LEU 148 HB3 -0.01 0.02 -0.00 -0.04 1.64 1.61 1mzaA1 LEU 148 HG -0.00 0.02 0.04 -0.04 1.64 1.66 1mzaA1 LEU 148 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1mzaA1 LEU 148 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.84 1mzaA1 ARG 149 H 0.02 -0.05 -0.09 -0.55 8.46 7.79 1mzaA1 ARG 149 HA 0.04 0.29 0.92 -0.75 4.34 4.83 1mzaA1 ARG 149 HB2 0.02 -0.09 0.05 -0.04 1.90 1.85 1mzaA1 ARG 149 HB3 0.04 0.12 0.04 -0.04 1.80 1.95 1mzaA1 ARG 149 HG2 0.01 -0.15 -0.13 -0.04 1.67 1.35 1mzaA1 ARG 149 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.61 1mzaA1 ARG 149 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1mzaA1 ARG 149 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 1mzaA1 PRO 151 HA 0.07 0.07 0.44 -0.51 4.44 4.51 1mzaA1 PRO 151 HB2 -0.07 0.04 -0.10 -0.04 2.28 2.11 1mzaA1 PRO 151 HB3 0.05 0.10 0.00 -0.04 2.02 2.13 1mzaA1 PRO 151 HG2 0.18 0.07 0.01 -0.04 2.03 2.25 1mzaA1 PRO 151 HG3 0.19 0.02 -0.10 -0.04 2.03 2.10 1mzaA1 PRO 151 HD2 0.06 0.04 0.12 -0.04 3.68 3.85 1mzaA1 PRO 151 HD3 0.08 0.17 0.24 -0.04 3.65 4.10 1mzaA1 SER 152 H 0.07 0.70 -0.06 -0.55 8.46 8.62 1mzaA1 SER 152 HA 0.03 -0.09 0.49 -0.75 4.49 4.17 1mzaA1 SER 152 HB2 0.02 -0.00 0.04 -0.04 3.95 3.98 1mzaA1 SER 152 HB3 0.05 0.10 -0.03 -0.04 3.93 4.01 1mzaA1 ASP 153 H 0.03 0.08 0.19 -0.55 8.40 8.15 1mzaA1 ASP 153 HA 0.01 0.08 0.39 -0.75 4.63 4.36 1mzaA1 ASP 153 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 1mzaA1 ASP 153 HB3 0.01 -0.01 0.13 -0.04 2.70 2.78 1mzaA1 THR 154 H 0.02 0.03 -0.20 -0.55 8.28 7.59 1mzaA1 THR 154 HA -0.05 0.44 1.13 -0.75 4.39 5.16 1mzaA1 THR 154 HB -0.51 0.09 -0.02 -0.04 4.32 3.84 1mzaA1 THR 154 HG23 -0.10 -0.04 -0.15 -0.04 1.22 0.89 1mzaA1 LEU 155 H -0.48 0.33 0.22 -0.55 8.37 7.90 1mzaA1 LEU 155 HA -1.41 0.10 0.34 -0.75 4.35 2.63 1mzaA1 LEU 155 HB2 -0.31 0.03 0.22 -0.04 1.64 1.53 1mzaA1 LEU 155 HB3 -0.28 -0.09 0.01 -0.04 1.64 1.24 1mzaA1 LEU 155 HG -1.49 0.06 -0.04 -0.04 1.64 0.13 1mzaA1 LEU 155 HD13 -0.31 -0.02 -0.00 -0.04 0.93 0.56 1mzaA1 LEU 155 HD23 -1.22 0.02 -0.05 -0.04 0.89 -0.39 1mzaA1 ARG 156 H -0.44 0.67 0.44 -0.55 8.46 8.58 1mzaA1 ARG 156 HA -0.12 0.04 0.97 -0.75 4.34 4.47 1mzaA1 ARG 156 HB2 -0.09 -0.03 -0.12 -0.04 1.90 1.62 1mzaA1 ARG 156 HB3 -0.07 -0.09 -0.23 -0.04 1.80 1.37 1mzaA1 ARG 156 HG2 -0.11 -0.00 -0.40 -0.04 1.67 1.12 1mzaA1 ARG 156 HG3 -0.15 0.17 -0.03 -0.04 1.67 1.62 1mzaA1 ARG 156 HD2 -0.03 -0.06 -0.07 -0.04 3.22 3.02 1mzaA1 ARG 156 HD3 -0.03 0.05 -0.14 -0.04 3.22 3.06 1mzaA1 GLU 157 H -0.06 0.59 0.28 -0.55 8.60 8.86 1mzaA1 GLU 157 HA -0.04 0.35 1.04 -0.75 4.29 4.89 1mzaA1 GLU 157 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.97 1mzaA1 GLU 157 HB3 -0.05 -0.00 -0.15 -0.04 1.99 1.75 1mzaA1 GLU 157 HG2 -0.04 0.15 0.05 -0.04 2.34 2.47 1mzaA1 GLU 157 HG3 -0.02 -0.10 0.01 -0.04 2.34 2.20 1mzaA1 VAL 158 H 0.01 0.68 0.33 -0.55 8.24 8.71 1mzaA1 VAL 158 HA 0.01 0.09 1.11 -0.75 4.13 4.58 1mzaA1 VAL 158 HB 0.03 0.05 -0.05 -0.04 2.12 2.11 1mzaA1 VAL 158 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.64 1mzaA1 VAL 158 HG23 0.06 0.02 -0.03 -0.04 0.95 0.96 1mzaA1 THR 159 H 0.01 0.11 0.18 -0.55 8.28 8.03 1mzaA1 THR 159 HA 0.00 0.28 0.90 -0.75 4.39 4.82 1mzaA1 THR 159 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 1mzaA1 THR 159 HG23 0.00 -0.02 0.09 -0.04 1.22 1.25 1mzaA1 VAL 160 H -0.01 0.70 0.37 -0.55 8.24 8.75 1mzaA1 VAL 160 HA 0.01 0.15 0.71 -0.75 4.13 4.25 1mzaA1 VAL 160 HB 0.03 -0.03 -0.14 -0.04 2.12 1.93 1mzaA1 VAL 160 HG13 0.07 0.00 -0.41 -0.04 0.97 0.59 1mzaA1 VAL 160 HG23 -0.09 0.01 -0.34 -0.04 0.95 0.48 1mzaA1 THR 161 H 0.01 0.66 0.33 -0.55 8.28 8.73 1mzaA1 THR 161 HA -0.03 0.37 1.12 -0.75 4.39 5.09 1mzaA1 THR 161 HB -0.00 -0.03 0.01 -0.04 4.32 4.26 1mzaA1 THR 161 HG23 -0.02 0.08 -0.14 -0.04 1.22 1.09 1mzaA1 VAL 162 H -0.05 0.52 0.11 -0.55 8.24 8.27 1mzaA1 VAL 162 HA -0.05 0.16 0.65 -0.75 4.13 4.14 1mzaA1 VAL 162 HB -0.07 -0.12 0.19 -0.04 2.12 2.09 1mzaA1 VAL 162 HG13 -0.07 0.02 -0.19 -0.04 0.97 0.68 1mzaA1 VAL 162 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.64 1mzaA1 LEU 163 H -0.01 0.83 0.36 -0.55 8.37 9.00 1mzaA1 LEU 163 HA -0.05 0.09 0.78 -0.75 4.35 4.41 1mzaA1 LEU 163 HB2 -0.01 0.04 -0.11 -0.04 1.64 1.51 1mzaA1 LEU 163 HB3 -0.11 0.01 -0.03 -0.04 1.64 1.47 1mzaA1 LEU 163 HG -0.06 -0.01 -0.07 -0.04 1.64 1.46 1mzaA1 LEU 163 HD13 0.01 0.04 -0.24 -0.04 0.93 0.70 1mzaA1 LEU 163 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.74 1mzaA1 SER 164 H -0.09 0.11 0.15 -0.55 8.46 8.09 1mzaA1 SER 164 HA -0.06 0.14 0.54 -0.75 4.49 4.35 1mzaA1 SER 164 HB2 -0.06 -0.01 0.15 -0.04 3.95 4.00 1mzaA1 SER 164 HB3 -0.06 0.11 0.13 -0.04 3.93 4.08 1mzaA1 ARG 165 H -0.06 0.20 0.22 -0.55 8.46 8.26 1mzaA1 ARG 165 HA -0.09 0.14 0.48 -0.75 4.34 4.11 1mzaA1 ARG 165 HB2 -0.06 -0.07 0.19 -0.04 1.90 1.91 1mzaA1 ARG 165 HB3 -0.11 0.07 -0.00 -0.04 1.80 1.72 1mzaA1 ARG 165 HG2 -0.12 0.02 0.02 -0.04 1.67 1.56 1mzaA1 ARG 165 HG3 -0.07 -0.01 0.09 -0.04 1.67 1.64 1mzaA1 ARG 165 HD2 -0.06 0.22 -0.12 -0.04 3.22 3.22 1mzaA1 ARG 165 HD3 -0.05 -0.11 -0.01 -0.04 3.22 3.01 1mzaA1 LYS 166 H -0.06 0.06 -0.07 -0.55 8.42 7.79 1mzaA1 LYS 166 HA -0.04 0.12 0.26 -0.75 4.32 3.91 1mzaA1 LYS 166 HB2 -0.03 0.03 0.09 -0.04 1.87 1.92 1mzaA1 LYS 166 HB3 -0.05 -0.08 0.06 -0.04 1.79 1.68 1mzaA1 LYS 166 HG2 -0.04 0.01 -0.24 -0.04 1.46 1.15 1mzaA1 LYS 166 HG3 -0.02 0.03 -0.00 -0.04 1.46 1.43 1mzaA1 LYS 166 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1mzaA1 LYS 166 HD3 -0.01 0.01 0.00 -0.04 1.68 1.65 1mzaA1 LYS 166 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 1mzaA1 LYS 166 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1mzaA1 LEU 167 H -0.12 -0.00 -0.37 -0.55 8.37 7.33 1mzaA1 LEU 167 HA -0.16 0.08 0.48 -0.75 4.35 3.99 1mzaA1 LEU 167 HB2 -0.16 -0.05 0.07 -0.04 1.64 1.47 1mzaA1 LEU 167 HB3 -0.24 0.01 0.09 -0.04 1.64 1.47 1mzaA1 LEU 167 HG -0.21 -0.01 -0.01 -0.04 1.64 1.36 1mzaA1 LEU 167 HD13 -0.87 0.01 -0.25 -0.04 0.93 -0.22 1mzaA1 LEU 167 HD23 -0.24 0.00 0.03 -0.04 0.89 0.64 1mzaA1 CYS 168 H -0.18 0.49 -0.13 -0.55 8.50 8.13 1mzaA1 CYS 168 HA -0.32 0.08 0.40 -0.75 4.58 3.98 1mzaA1 CYS 168 HB2 -0.09 0.04 0.05 -0.04 2.97 2.93 1mzaA1 CYS 168 HB3 -0.04 0.01 0.06 -0.04 2.97 2.95 1mzaA1 ASN 169 H -0.09 0.66 -0.18 -0.55 8.53 8.38 1mzaA1 ASN 169 HA 0.03 0.04 0.67 -0.75 4.76 4.75 1mzaA1 ASN 169 HB2 -0.06 0.07 0.02 -0.04 2.88 2.86 1mzaA1 ASN 169 HB3 0.03 -0.05 0.11 -0.04 2.79 2.84 1mzaA1 ASN 169 HD21 -0.62 0.37 0.10 -0.04 7.03 6.84 1mzaA1 ASN 169 HD22 -0.22 -0.08 -0.11 -0.04 7.74 7.29 1mzaA1 SER 170 H 0.08 -0.00 -0.09 -0.55 8.46 7.90 1mzaA1 SER 170 HA 0.01 0.12 0.48 -0.75 4.49 4.35 1mzaA1 SER 170 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 1mzaA1 SER 170 HB3 0.05 -0.06 0.09 -0.04 3.93 3.97 1mzaA1 GLN 170 H 0.05 0.11 0.17 -0.55 8.47 8.25 1mzaA1 GLN 170 HA 0.06 0.15 0.42 -0.75 4.36 4.24 1mzaA1 GLN 170 HB2 0.04 -0.03 0.15 -0.04 2.15 2.27 1mzaA1 GLN 170 HB3 0.04 -0.02 0.03 -0.04 2.02 2.03 1mzaA1 GLN 170 HG2 0.04 0.07 0.07 -0.04 2.40 2.53 1mzaA1 GLN 170 HG3 0.03 -0.03 0.02 -0.04 2.39 2.37 1mzaA1 GLN 170 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.91 1mzaA1 GLN 170 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1mzaA1 SER 170 H 0.08 -0.00 -0.09 -0.55 8.46 7.90 1mzaA1 SER 170 HA 0.01 0.12 0.48 -0.75 4.49 4.35 1mzaA1 SER 170 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 1mzaA1 SER 170 HB3 0.05 -0.06 0.09 -0.04 3.93 3.97 1mzaA1 TYR 171 H 0.17 0.04 -0.82 -0.55 8.29 7.14 1mzaA1 TYR 171 HA -0.22 0.44 1.07 -0.75 4.56 5.10 1mzaA1 TYR 171 HB2 -0.07 -0.02 0.12 -0.04 3.06 3.05 1mzaA1 TYR 171 HB3 -0.22 -0.00 0.32 -0.04 2.98 3.03 1mzaA1 TYR 171 HD2 -0.13 -0.10 -0.20 -0.04 7.15 6.67 1mzaA1 TYR 171 HE2 -0.06 -0.08 -0.08 -0.04 6.85 6.59 1mzaA1 TYR 172 H 0.18 0.39 0.23 -0.55 8.29 8.54 1mzaA1 TYR 172 HA 0.06 0.24 0.71 -0.75 4.56 4.81 1mzaA1 TYR 172 HB2 0.05 0.02 0.11 -0.04 3.06 3.20 1mzaA1 TYR 172 HB3 0.05 0.04 -0.12 -0.04 2.98 2.91 1mzaA1 TYR 172 HD2 0.05 0.01 0.02 -0.04 7.15 7.19 1mzaA1 TYR 172 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.76 1mzaA1 ASN 173 H 0.14 0.39 -0.22 -0.55 8.53 8.30 1mzaA1 ASN 173 HA 0.11 0.06 0.05 -0.75 4.76 4.23 1mzaA1 ASN 173 HB2 0.08 0.19 -0.17 -0.04 2.88 2.93 1mzaA1 ASN 173 HB3 0.09 0.09 -0.04 -0.04 2.79 2.89 1mzaA1 ASN 173 HD21 0.04 -0.09 0.02 -0.04 7.03 6.96 1mzaA1 ASN 173 HD22 0.05 0.06 0.01 -0.04 7.74 7.82 1mzaA1 GLY 173 H 0.17 0.08 -0.26 -0.55 8.43 7.88 1mzaA1 GLY 173 HA2 0.41 -0.14 0.24 -0.51 4.01 4.01 1mzaA1 GLY 173 HA3 0.21 0.05 0.36 -0.51 4.01 4.11 1mzaA1 ASP 173 H 0.16 0.78 -0.70 -0.55 8.40 8.09 1mzaA1 ASP 173 HA 0.10 -0.05 0.72 -0.75 4.63 4.64 1mzaA1 ASP 173 HB2 0.07 -0.02 -0.16 -0.04 2.71 2.56 1mzaA1 ASP 173 HB3 0.09 0.09 0.06 -0.04 2.70 2.90 1mzaA1 PRO 174 HA 0.05 0.06 0.31 -0.51 4.44 4.35 1mzaA1 PRO 174 HB2 -0.21 -0.06 -0.11 -0.04 2.28 1.87 1mzaA1 PRO 174 HB3 -0.04 0.10 0.01 -0.04 2.02 2.05 1mzaA1 PRO 174 HG2 -0.17 -0.00 0.03 -0.04 2.03 1.84 1mzaA1 PRO 174 HG3 -0.03 0.05 -0.01 -0.04 2.03 2.00 1mzaA1 PRO 174 HD2 -0.36 0.02 0.23 -0.04 3.68 3.53 1mzaA1 PRO 174 HD3 0.01 0.20 0.48 -0.04 3.65 4.31 1mzaA1 PHE 175 H 0.19 0.21 0.02 -0.55 8.34 8.20 1mzaA1 PHE 175 HA 0.04 0.00 0.50 -0.75 4.62 4.41 1mzaA1 PHE 175 HB2 0.02 0.32 0.13 -0.04 3.15 3.58 1mzaA1 PHE 175 HB3 0.01 -0.03 0.13 -0.04 3.06 3.13 1mzaA1 PHE 175 HD2 0.02 -0.03 -0.13 -0.04 7.28 7.09 1mzaA1 PHE 175 HE2 0.01 -0.07 -0.09 -0.04 7.38 7.18 1mzaA1 PHE 175 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.18 1mzaA1 ILE 176 H -0.54 0.15 0.05 -0.55 8.25 7.36 1mzaA1 ILE 176 HA -0.17 0.06 0.50 -0.75 4.18 3.81 1mzaA1 ILE 176 HB -0.29 -0.06 0.13 -0.04 1.89 1.62 1mzaA1 ILE 176 HG12 -0.09 0.08 -0.07 -0.04 1.49 1.36 1mzaA1 ILE 176 HG13 -0.01 -0.04 -0.12 -0.04 1.21 0.99 1mzaA1 ILE 176 HG23 -0.10 0.01 -0.23 -0.04 0.93 0.56 1mzaA1 ILE 176 HD13 -0.13 0.01 -0.28 -0.04 0.88 0.45 1mzaA1 THR 177 H -0.04 0.17 0.16 -0.55 8.28 8.02 1mzaA1 THR 177 HA 0.11 0.16 0.50 -0.75 4.39 4.40 1mzaA1 THR 177 HB 0.12 -0.09 0.21 -0.04 4.32 4.52 1mzaA1 THR 177 HG23 0.25 0.09 0.04 -0.04 1.22 1.55 1mzaA1 LYS 178 H 0.05 0.16 0.19 -0.55 8.42 8.26 1mzaA1 LYS 178 HA -0.00 0.17 0.49 -0.75 4.32 4.22 1mzaA1 LYS 178 HB2 0.01 -0.03 0.14 -0.04 1.87 1.95 1mzaA1 LYS 178 HB3 0.00 0.02 0.07 -0.04 1.79 1.83 1mzaA1 LYS 178 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 1mzaA1 LYS 178 HG3 0.03 -0.00 0.09 -0.04 1.46 1.54 1mzaA1 LYS 178 HD2 0.00 0.00 0.05 -0.04 1.69 1.70 1mzaA1 LYS 178 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 1mzaA1 LYS 178 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1mzaA1 LYS 178 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1mzaA1 ASP 179 H 0.02 0.01 -0.23 -0.55 8.40 7.66 1mzaA1 ASP 179 HA 0.05 0.16 0.72 -0.75 4.63 4.80 1mzaA1 ASP 179 HB2 0.06 0.00 0.05 -0.04 2.71 2.78 1mzaA1 ASP 179 HB3 0.20 0.02 0.20 -0.04 2.70 3.08 1mzaA1 MET 180 H 0.00 0.43 -0.49 -0.55 8.47 7.86 1mzaA1 MET 180 HA 0.02 0.14 1.05 -0.75 4.52 4.97 1mzaA1 MET 180 HB2 -0.04 -0.01 -0.03 -0.04 2.15 2.03 1mzaA1 MET 180 HB3 -0.03 0.07 0.06 -0.04 2.03 2.09 1mzaA1 MET 180 HG2 -0.01 0.03 -0.10 -0.04 2.63 2.50 1mzaA1 MET 180 HG3 0.02 -0.21 -0.39 -0.04 2.56 1.93 1mzaA1 MET 180 HE3 -0.07 0.01 -0.15 -0.04 2.10 1.86 1mzaA1 VAL 181 H 0.04 0.52 0.30 -0.55 8.24 8.56 1mzaA1 VAL 181 HA -0.01 0.14 0.70 -0.75 4.13 4.20 1mzaA1 VAL 181 HB 0.04 -0.08 -0.16 -0.04 2.12 1.88 1mzaA1 VAL 181 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.83 1mzaA1 VAL 181 HG23 -0.01 -0.01 -0.38 -0.04 0.95 0.50 1mzaA1 CYS 182 H 0.02 0.20 0.14 -0.55 8.50 8.30 1mzaA1 CYS 182 HA 0.16 0.44 1.05 -0.75 4.58 5.47 1mzaA1 CYS 182 HB2 0.04 -0.10 -0.02 -0.04 2.97 2.85 1mzaA1 CYS 182 HB3 0.14 0.08 -0.06 -0.04 2.97 3.09 1mzaA1 ALA 183 H 0.24 0.63 0.16 -0.55 8.40 8.88 1mzaA1 ALA 183 HA 0.04 0.25 0.77 -0.75 4.34 4.64 1mzaA1 ALA 183 HB3 -0.07 -0.02 -0.30 -0.04 1.41 0.98 1mzaA1 GLY 184 H 0.05 0.51 0.27 -0.55 8.43 8.71 1mzaA1 GLY 184 HA2 0.09 0.06 0.52 -0.51 4.01 4.17 1mzaA1 GLY 184 HA3 0.08 0.05 0.28 -0.51 4.01 3.92 1mzaA1 ASP 185 H 0.04 0.26 0.22 -0.55 8.40 8.37 1mzaA1 ASP 185 HA 0.02 0.24 0.79 -0.75 4.63 4.93 1mzaA1 ASP 185 HB2 0.02 -0.01 0.21 -0.04 2.71 2.89 1mzaA1 ASP 185 HB3 0.02 0.13 0.11 -0.04 2.70 2.92 1mzaA1 ALA 186 H 0.02 0.22 0.16 -0.55 8.40 8.24 1mzaA1 ALA 186 HA 0.02 0.11 0.35 -0.75 4.34 4.07 1mzaA1 ALA 186 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1mzaA1 LYS 187 H 0.02 -0.04 -0.46 -0.55 8.42 7.39 1mzaA1 LYS 187 HA 0.02 0.28 0.74 -0.75 4.32 4.61 1mzaA1 LYS 187 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 1mzaA1 LYS 187 HB3 -0.00 -0.07 -0.02 -0.04 1.79 1.65 1mzaA1 LYS 187 HG2 -0.03 -0.07 0.14 -0.04 1.46 1.46 1mzaA1 LYS 187 HG3 -0.01 0.08 0.07 -0.04 1.46 1.56 1mzaA1 LYS 187 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1mzaA1 LYS 187 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1mzaA1 LYS 187 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1mzaA1 LYS 187 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.94 1mzaA1 GLY 188 H 0.07 0.67 -0.29 -0.55 8.43 8.33 1mzaA1 GLY 188 HA2 0.17 0.06 0.19 -0.51 4.01 3.92 1mzaA1 GLY 188 HA3 0.12 0.11 0.39 -0.51 4.01 4.12 1mzaA1 GLN 188 H 0.02 -0.12 -0.34 -0.55 8.47 7.48 1mzaA1 GLN 188 HA -0.02 0.43 0.49 -0.75 4.36 4.51 1mzaA1 GLN 188 HB2 -0.02 0.05 -0.33 -0.04 2.15 1.80 1mzaA1 GLN 188 HB3 0.01 -0.15 -0.11 -0.04 2.02 1.73 1mzaA1 GLN 188 HG2 0.01 0.02 -0.48 -0.04 2.40 1.91 1mzaA1 GLN 188 HG3 -0.00 -0.00 -0.28 -0.04 2.39 2.06 1mzaA1 GLN 188 HE21 0.01 0.03 -0.07 -0.04 6.97 6.89 1mzaA1 GLN 188 HE22 0.01 0.00 -0.18 -0.04 7.69 7.49 1mzaA1 LYS 188 H 0.02 0.37 0.10 -0.55 8.42 8.35 1mzaA1 LYS 188 HA 0.07 0.02 0.86 -0.75 4.32 4.51 1mzaA1 LYS 188 HB2 0.05 0.01 0.03 -0.04 1.87 1.92 1mzaA1 LYS 188 HB3 0.04 0.21 0.23 -0.04 1.79 2.23 1mzaA1 LYS 188 HG2 0.04 0.04 -0.17 -0.04 1.46 1.33 1mzaA1 LYS 188 HG3 0.04 -0.13 0.06 -0.04 1.46 1.39 1mzaA1 LYS 188 HD2 0.00 0.01 -0.16 -0.04 1.69 1.50 1mzaA1 LYS 188 HD3 0.05 0.21 -0.34 -0.04 1.68 1.56 1mzaA1 LYS 188 HE2 -0.11 -0.14 -0.01 -0.04 2.99 2.69 1mzaA1 LYS 188 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1mzaA1 ASP 189 H 0.06 0.13 0.12 -0.55 8.40 8.16 1mzaA1 ASP 189 HA 0.03 0.14 0.74 -0.75 4.63 4.79 1mzaA1 ASP 189 HB2 0.04 -0.01 0.03 -0.04 2.71 2.73 1mzaA1 ASP 189 HB3 0.03 0.03 0.03 -0.04 2.70 2.75 1mzaA1 SER 190 H 0.06 0.01 -0.08 -0.55 8.46 7.91 1mzaA1 SER 190 HA 0.04 0.21 0.59 -0.75 4.49 4.58 1mzaA1 SER 190 HB2 0.07 -0.03 -0.01 -0.04 3.95 3.94 1mzaA1 SER 190 HB3 0.07 0.03 -0.10 -0.04 3.93 3.89 1mzaA1 CYS 191 H 0.05 0.33 -0.05 -0.55 8.50 8.28 1mzaA1 CYS 191 HA 0.05 0.22 0.85 -0.75 4.58 4.94 1mzaA1 CYS 191 HB2 0.04 0.23 -0.08 -0.04 2.97 3.12 1mzaA1 CYS 191 HB3 0.04 -0.16 0.11 -0.04 2.97 2.92 1mzaA1 LYS 192 H 0.05 0.24 0.10 -0.55 8.42 8.25 1mzaA1 LYS 192 HA 0.08 -0.05 0.35 -0.75 4.32 3.95 1mzaA1 LYS 192 HB2 0.05 0.07 0.11 -0.04 1.87 2.06 1mzaA1 LYS 192 HB3 0.07 0.06 -0.01 -0.04 1.79 1.86 1mzaA1 LYS 192 HG2 0.11 0.03 -0.37 -0.04 1.46 1.20 1mzaA1 LYS 192 HG3 0.08 -0.10 0.03 -0.04 1.46 1.43 1mzaA1 LYS 192 HD2 0.04 -0.04 0.01 -0.04 1.69 1.67 1mzaA1 LYS 192 HD3 0.05 0.09 -0.24 -0.04 1.68 1.54 1mzaA1 LYS 192 HE2 0.02 0.03 0.08 -0.04 2.99 3.07 1mzaA1 LYS 192 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 1mzaA1 GLY 193 H 0.14 0.09 0.20 -0.55 8.43 8.31 1mzaA1 GLY 193 HA2 0.25 0.24 0.13 -0.51 4.01 4.12 1mzaA1 GLY 193 HA3 0.36 0.19 0.50 -0.51 4.01 4.54 1mzaA1 ASP 194 H 0.14 0.17 0.03 -0.55 8.40 8.19 1mzaA1 ASP 194 HA 0.20 0.03 0.64 -0.75 4.63 4.74 1mzaA1 ASP 194 HB2 0.10 -0.07 -0.06 -0.04 2.71 2.64 1mzaA1 ASP 194 HB3 0.10 0.12 -0.10 -0.04 2.70 2.78 1mzaA1 ALA 195 H 0.11 -0.01 0.00 -0.55 8.40 7.96 1mzaA1 ALA 195 HA 0.06 0.10 0.19 -0.75 4.34 3.94 1mzaA1 ALA 195 HB3 0.07 -0.00 0.03 -0.04 1.41 1.47 1mzaA1 GLY 196 H 0.11 0.73 0.29 -0.55 8.43 9.01 1mzaA1 GLY 196 HA2 0.15 -0.13 0.47 -0.51 4.01 4.00 1mzaA1 GLY 196 HA3 0.16 0.24 0.58 -0.51 4.01 4.48 1mzaA1 GLY 197 H 0.18 0.29 -0.37 -0.55 8.43 7.99 1mzaA1 GLY 197 HA2 0.20 0.06 0.50 -0.51 4.01 4.25 1mzaA1 GLY 197 HA3 0.18 0.22 0.41 -0.51 4.01 4.31 1mzaA1 PRO 198 HA 0.36 0.31 0.82 -0.51 4.44 5.42 1mzaA1 PRO 198 HB2 -0.17 -0.01 -0.12 -0.04 2.28 1.94 1mzaA1 PRO 198 HB3 -0.38 0.05 0.00 -0.04 2.02 1.65 1mzaA1 PRO 198 HG2 0.11 -0.08 0.14 -0.04 2.03 2.16 1mzaA1 PRO 198 HG3 0.13 0.04 0.03 -0.04 2.03 2.20 1mzaA1 PRO 198 HD2 0.14 0.30 0.35 -0.04 3.68 4.43 1mzaA1 PRO 198 HD3 0.14 0.14 0.17 -0.04 3.65 4.07 1mzaA1 LEU 199 H 0.30 0.71 0.32 -0.55 8.37 9.16 1mzaA1 LEU 199 HA 0.01 0.17 0.74 -0.75 4.35 4.51 1mzaA1 LEU 199 HB2 -0.04 0.02 -0.22 -0.04 1.64 1.36 1mzaA1 LEU 199 HB3 0.05 -0.14 0.08 -0.04 1.64 1.59 1mzaA1 LEU 199 HG -0.73 -0.01 -0.28 -0.04 1.64 0.58 1mzaA1 LEU 199 HD13 -0.09 -0.01 -0.34 -0.04 0.93 0.44 1mzaA1 LEU 199 HD23 -0.37 0.02 -0.26 -0.04 0.89 0.24 1mzaA1 ILE 200 H 0.04 0.81 0.30 -0.55 8.25 8.84 1mzaA1 ILE 200 HA 0.13 0.26 1.18 -0.75 4.18 4.99 1mzaA1 ILE 200 HB 0.03 -0.01 0.06 -0.04 1.89 1.94 1mzaA1 ILE 200 HG12 -0.01 0.01 -0.25 -0.04 1.49 1.20 1mzaA1 ILE 200 HG13 -0.01 0.02 -0.34 -0.04 1.21 0.85 1mzaA1 ILE 200 HG23 0.01 -0.00 -0.33 -0.04 0.93 0.56 1mzaA1 ILE 200 HD13 -0.32 0.01 -0.14 -0.04 0.88 0.38 1mzaA1 CYS 201 H 0.17 0.64 0.24 -0.55 8.50 9.01 1mzaA1 CYS 201 HA 0.04 0.14 1.01 -0.75 4.58 5.01 1mzaA1 CYS 201 HB2 0.07 0.01 0.02 -0.04 2.97 3.03 1mzaA1 CYS 201 HB3 -0.01 0.18 0.02 -0.04 2.97 3.12 1mzaA1 LYS 202 H 0.03 0.20 0.15 -0.55 8.42 8.25 1mzaA1 LYS 202 HA 0.03 0.03 0.37 -0.75 4.32 4.00 1mzaA1 LYS 202 HB2 0.08 0.17 0.23 -0.04 1.87 2.30 1mzaA1 LYS 202 HB3 0.03 0.01 0.20 -0.04 1.79 1.99 1mzaA1 LYS 202 HG2 0.03 -0.04 -0.27 -0.04 1.46 1.14 1mzaA1 LYS 202 HG3 0.03 0.02 -0.01 -0.04 1.46 1.45 1mzaA1 LYS 202 HD2 0.02 0.02 0.08 -0.04 1.69 1.76 1mzaA1 LYS 202 HD3 0.01 0.01 0.10 -0.04 1.68 1.76 1mzaA1 LYS 202 HE2 0.00 0.00 0.05 -0.04 2.99 3.00 1mzaA1 LYS 202 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 1mzaA1 GLY 207 H 0.03 0.05 -0.17 -0.55 8.43 7.79 1mzaA1 GLY 207 HA2 0.01 0.00 0.21 -0.51 4.01 3.72 1mzaA1 GLY 207 HA3 0.01 0.06 0.26 -0.51 4.01 3.84 1mzaA1 VAL 208 H 0.04 0.32 -0.67 -0.55 8.24 7.38 1mzaA1 VAL 208 HA -0.05 0.20 0.95 -0.75 4.13 4.48 1mzaA1 VAL 208 HB -0.12 0.08 0.07 -0.04 2.12 2.11 1mzaA1 VAL 208 HG13 -0.44 -0.01 -0.14 -0.04 0.97 0.33 1mzaA1 VAL 208 HG23 -0.01 0.08 -0.03 -0.04 0.95 0.95 1mzaA1 PHE 209 H 0.04 0.28 0.09 -0.55 8.34 8.19 1mzaA1 PHE 209 HA -0.10 0.05 0.55 -0.75 4.62 4.37 1mzaA1 PHE 209 HB2 -0.16 0.03 0.03 -0.04 3.15 3.00 1mzaA1 PHE 209 HB3 -0.09 0.09 0.30 -0.04 3.06 3.31 1mzaA1 PHE 209 HD2 -0.04 0.07 -0.23 -0.04 7.28 7.05 1mzaA1 PHE 209 HE2 0.04 0.07 -0.11 -0.04 7.38 7.34 1mzaA1 PHE 209 HZ 0.07 0.02 -0.16 -0.04 7.32 7.21 1mzaA1 HIS 210 H 0.22 0.49 0.39 -0.55 8.41 8.96 1mzaA1 HIS 210 HA -0.10 0.17 0.91 -0.75 4.63 4.85 1mzaA1 HIS 210 HB2 -0.01 0.07 0.04 -0.04 3.26 3.32 1mzaA1 HIS 210 HB3 -0.04 -0.06 -0.12 -0.04 3.20 2.94 1mzaA1 HIS 210 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 1mzaA1 HIS 210 HE1 -0.01 0.13 -0.44 -0.04 7.75 7.39 1mzaA1 ALA 211 H 0.15 0.32 0.23 -0.55 8.40 8.54 1mzaA1 ALA 211 HA -0.06 0.16 0.59 -0.75 4.34 4.27 1mzaA1 ALA 211 HB3 0.08 -0.00 -0.39 -0.04 1.41 1.06 1mzaA1 ILE 212 H 0.08 0.53 0.22 -0.55 8.25 8.53 1mzaA1 ILE 212 HA 0.27 0.37 0.77 -0.75 4.18 4.83 1mzaA1 ILE 212 HB 0.06 -0.04 0.09 -0.04 1.89 1.95 1mzaA1 ILE 212 HG12 0.07 -0.08 -0.15 -0.04 1.49 1.29 1mzaA1 ILE 212 HG13 0.13 0.01 -0.08 -0.04 1.21 1.23 1mzaA1 ILE 212 HG23 0.14 0.07 -0.30 -0.04 0.93 0.81 1mzaA1 ILE 212 HD13 0.40 0.05 -0.24 -0.04 0.88 1.05 1mzaA1 VAL 213 H 0.21 0.64 0.10 -0.55 8.24 8.64 1mzaA1 VAL 213 HA -0.09 0.07 0.48 -0.75 4.13 3.84 1mzaA1 VAL 213 HB 0.10 -0.22 0.14 -0.04 2.12 2.10 1mzaA1 VAL 213 HG13 -0.12 0.03 -0.25 -0.04 0.97 0.59 1mzaA1 VAL 213 HG23 0.31 0.10 -0.18 -0.04 0.95 1.13 1mzaA1 SER 214 H -0.21 0.66 0.50 -0.55 8.46 8.86 1mzaA1 SER 214 HA 0.00 -0.02 0.65 -0.75 4.49 4.37 1mzaA1 SER 214 HB2 -0.04 0.10 0.09 -0.04 3.95 4.05 1mzaA1 SER 214 HB3 0.08 -0.06 0.08 -0.04 3.93 3.98 1mzaA1 GLY 215 H -0.05 -0.01 0.20 -0.55 8.43 8.02 1mzaA1 GLY 215 HA2 -0.21 0.09 0.57 -0.51 4.01 3.95 1mzaA1 GLY 215 HA3 -0.68 0.01 0.34 -0.51 4.01 3.17 1mzaA1 GLY 216 H -0.56 0.10 0.14 -0.55 8.43 7.57 1mzaA1 GLY 216 HA2 -0.22 0.03 0.30 -0.51 4.01 3.61 1mzaA1 GLY 216 HA3 -0.38 0.08 0.43 -0.51 4.01 3.63 1mzaA1 HIS 217 H -0.10 0.08 -0.08 -0.55 8.41 7.76 1mzaA1 HIS 217 HA -0.02 0.21 1.00 -0.75 4.63 5.06 1mzaA1 HIS 217 HB2 -0.07 -0.07 -0.00 -0.04 3.26 3.07 1mzaA1 HIS 217 HB3 -0.00 0.16 -0.05 -0.04 3.20 3.26 1mzaA1 HIS 217 HD2 -0.11 0.06 -0.03 -0.04 6.97 6.84 1mzaA1 HIS 217 HE1 -0.13 -0.18 -0.12 -0.04 7.75 7.27 1mzaA1 GLU 219 H 0.08 0.16 0.11 -0.55 8.60 8.41 1mzaA1 GLU 219 HA 0.04 0.01 0.51 -0.75 4.29 4.10 1mzaA1 GLU 219 HB2 0.03 0.15 0.03 -0.04 2.09 2.26 1mzaA1 GLU 219 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 1mzaA1 GLU 219 HG2 0.06 -0.04 0.13 -0.04 2.34 2.44 1mzaA1 GLU 219 HG3 0.05 0.05 0.04 -0.04 2.34 2.45 1mzaA1 CYS 220 H 0.03 0.04 0.19 -0.55 8.50 8.22 1mzaA1 CYS 220 HA 0.04 0.18 0.76 -0.75 4.58 4.80 1mzaA1 CYS 220 HB2 0.03 0.02 -0.18 -0.04 2.97 2.80 1mzaA1 CYS 220 HB3 0.04 0.31 -0.11 -0.04 2.97 3.16 1mzaA1 GLY 221 H 0.02 0.55 0.21 -0.55 8.43 8.66 1mzaA1 GLY 221 HA2 0.01 -0.05 0.26 -0.51 4.01 3.72 1mzaA1 GLY 221 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1mzaA1 VAL 222 H -0.00 0.16 -0.38 -0.55 8.24 7.46 1mzaA1 VAL 222 HA -0.02 0.14 0.99 -0.75 4.13 4.48 1mzaA1 VAL 222 HB -0.01 0.07 0.00 -0.04 2.12 2.14 1mzaA1 VAL 222 HG13 -0.04 0.04 -0.12 -0.04 0.97 0.81 1mzaA1 VAL 222 HG23 0.00 0.06 -0.21 -0.04 0.95 0.77 1mzaA1 ALA 223 H -0.05 0.13 0.05 -0.55 8.40 7.98 1mzaA1 ALA 223 HA -0.08 -0.07 0.21 -0.75 4.34 3.65 1mzaA1 ALA 223 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1mzaA1 THR 223 H -0.21 0.39 0.15 -0.55 8.28 8.06 1mzaA1 THR 223 HA -0.95 -0.10 0.36 -0.75 4.39 2.94 1mzaA1 THR 223 HB -0.85 0.13 0.24 -0.04 4.32 3.80 1mzaA1 THR 223 HG23 -0.20 -0.08 -0.15 -0.04 1.22 0.75 1mzaA1 LYS 224 H -0.23 0.20 -0.44 -0.55 8.42 7.40 1mzaA1 LYS 224 HA -0.55 0.14 0.77 -0.75 4.32 3.94 1mzaA1 LYS 224 HB2 -0.07 0.08 0.06 -0.04 1.87 1.90 1mzaA1 LYS 224 HB3 0.04 -0.06 0.15 -0.04 1.79 1.87 1mzaA1 LYS 224 HG2 -0.00 -0.12 -0.03 -0.04 1.46 1.27 1mzaA1 LYS 224 HG3 -0.19 0.09 -0.05 -0.04 1.46 1.28 1mzaA1 LYS 224 HD2 -0.25 0.07 -0.48 -0.04 1.69 0.99 1mzaA1 LYS 224 HD3 -0.11 -0.05 -0.26 -0.04 1.68 1.22 1mzaA1 LYS 224 HE2 -0.04 -0.12 -0.05 -0.04 2.99 2.74 1mzaA1 LYS 224 HE3 -0.09 0.07 -0.05 -0.04 2.99 2.88 1mzaA1 PRO 225 HA 0.07 -0.13 0.15 -0.51 4.44 4.02 1mzaA1 PRO 225 HB2 0.16 -0.01 -0.27 -0.04 2.28 2.12 1mzaA1 PRO 225 HB3 0.16 -0.15 -0.24 -0.04 2.02 1.75 1mzaA1 PRO 225 HG2 0.29 0.03 -0.11 -0.04 2.03 2.20 1mzaA1 PRO 225 HG3 0.38 -0.08 -0.09 -0.04 2.03 2.19 1mzaA1 PRO 225 HD2 -0.37 0.19 -0.07 -0.04 3.68 3.39 1mzaA1 PRO 225 HD3 -0.18 0.05 -0.27 -0.04 3.65 3.21 1mzaA1 GLY 226 H 0.11 0.16 0.17 -0.55 8.43 8.33 1mzaA1 GLY 226 HA2 -0.11 0.09 0.41 -0.51 4.01 3.89 1mzaA1 GLY 226 HA3 -0.03 -0.04 0.34 -0.51 4.01 3.77 1mzaA1 ILE 227 H -0.49 0.20 0.18 -0.55 8.25 7.59 1mzaA1 ILE 227 HA -0.10 0.25 0.99 -0.75 4.18 4.57 1mzaA1 ILE 227 HB -0.85 -0.02 0.11 -0.04 1.89 1.09 1mzaA1 ILE 227 HG12 -0.21 -0.03 -0.13 -0.04 1.49 1.08 1mzaA1 ILE 227 HG13 -0.34 0.18 -0.25 -0.04 1.21 0.76 1mzaA1 ILE 227 HG23 -0.18 -0.03 -0.16 -0.04 0.93 0.52 1mzaA1 ILE 227 HD13 -0.80 0.00 -0.09 -0.04 0.88 -0.04 1mzaA1 TYR 228 H 0.15 0.75 0.33 -0.55 8.29 8.97 1mzaA1 TYR 228 HA -0.01 0.12 1.12 -0.75 4.56 5.04 1mzaA1 TYR 228 HB2 -0.00 -0.03 -0.16 -0.04 3.06 2.83 1mzaA1 TYR 228 HB3 0.02 0.01 -0.28 -0.04 2.98 2.70 1mzaA1 TYR 228 HD2 0.02 0.12 -0.38 -0.04 7.15 6.88 1mzaA1 TYR 228 HE2 0.03 0.07 -0.20 -0.04 6.85 6.70 1mzaA1 THR 229 H 0.07 0.94 0.31 -0.55 8.28 9.05 1mzaA1 THR 229 HA -0.02 0.14 0.89 -0.75 4.39 4.65 1mzaA1 THR 229 HB -0.08 -0.03 0.18 -0.04 4.32 4.35 1mzaA1 THR 229 HG23 -0.40 0.00 -0.16 -0.04 1.22 0.63 1mzaA1 LEU 230 H 0.04 0.30 0.09 -0.55 8.37 8.25 1mzaA1 LEU 230 HA 0.03 0.10 0.44 -0.75 4.35 4.17 1mzaA1 LEU 230 HB2 0.04 -0.02 -0.25 -0.04 1.64 1.37 1mzaA1 LEU 230 HB3 0.06 -0.07 -0.08 -0.04 1.64 1.51 1mzaA1 LEU 230 HG 0.05 0.04 -0.18 -0.04 1.64 1.51 1mzaA1 LEU 230 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1mzaA1 LEU 230 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 1mzaA1 LEU 231 H -0.02 0.68 0.33 -0.55 8.37 8.82 1mzaA1 LEU 231 HA 0.12 0.01 0.56 -0.75 4.35 4.28 1mzaA1 LEU 231 HB2 -0.14 0.05 0.24 -0.04 1.64 1.75 1mzaA1 LEU 231 HB3 -0.09 -0.01 0.11 -0.04 1.64 1.61 1mzaA1 LEU 231 HG -0.26 0.02 -0.15 -0.04 1.64 1.21 1mzaA1 LEU 231 HD13 -0.98 0.03 -0.10 -0.04 0.93 -0.16 1mzaA1 LEU 231 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 1mzaA1 THR 232 H 0.22 0.38 0.21 -0.55 8.28 8.53 1mzaA1 THR 232 HA 0.02 0.29 0.69 -0.75 4.39 4.64 1mzaA1 THR 232 HB -0.04 -0.13 0.19 -0.04 4.32 4.31 1mzaA1 THR 232 HG23 0.02 0.07 -0.07 -0.04 1.22 1.20 1mzaA1 LYS 232 H -0.03 0.22 0.15 -0.55 8.42 8.20 1mzaA1 LYS 232 HA -0.01 0.12 0.39 -0.75 4.32 4.07 1mzaA1 LYS 232 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 1mzaA1 LYS 232 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 1mzaA1 LYS 232 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1mzaA1 LYS 232 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1mzaA1 LYS 232 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 1mzaA1 LYS 232 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1mzaA1 LYS 232 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1mzaA1 LYS 232 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1mzaA1 LYS 233 H -0.21 0.01 -0.46 -0.55 8.42 7.21 1mzaA1 LYS 233 HA -0.14 0.14 0.46 -0.75 4.32 4.02 1mzaA1 LYS 233 HB2 -0.35 -0.01 0.07 -0.04 1.87 1.54 1mzaA1 LYS 233 HB3 -1.00 -0.03 0.07 -0.04 1.79 0.78 1mzaA1 LYS 233 HG2 -1.19 0.04 -0.18 -0.04 1.46 0.08 1mzaA1 LYS 233 HG3 -0.23 0.03 0.05 -0.04 1.46 1.27 1mzaA1 LYS 233 HD2 -0.31 -0.03 0.02 -0.04 1.69 1.32 1mzaA1 LYS 233 HD3 -0.83 -0.02 0.01 -0.04 1.68 0.80 1mzaA1 LYS 233 HE2 -0.49 0.05 -0.00 -0.04 2.99 2.51 1mzaA1 LYS 233 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1mzaA1 TYR 234 H -0.24 0.21 -0.12 -0.55 8.29 7.58 1mzaA1 TYR 234 HA 0.36 0.16 0.73 -0.75 4.56 5.05 1mzaA1 TYR 234 HB2 0.07 0.07 0.08 -0.04 3.06 3.24 1mzaA1 TYR 234 HB3 0.37 0.03 0.01 -0.04 2.98 3.35 1mzaA1 TYR 234 HD2 -0.52 0.04 0.07 -0.04 7.15 6.70 1mzaA1 TYR 234 HE2 -0.90 0.11 0.06 -0.04 6.85 6.08 1mzaA1 GLN 235 H 0.11 0.60 0.04 -0.55 8.47 8.67 1mzaA1 GLN 235 HA 0.06 0.06 0.30 -0.75 4.36 4.03 1mzaA1 GLN 235 HB2 0.02 -0.07 0.04 -0.04 2.15 2.10 1mzaA1 GLN 235 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 1mzaA1 GLN 235 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 1mzaA1 GLN 235 HG3 0.04 0.24 -0.20 -0.04 2.39 2.43 1mzaA1 GLN 235 HE21 -0.01 -0.05 -0.18 -0.04 6.97 6.69 1mzaA1 GLN 235 HE22 -0.00 0.48 -0.10 -0.04 7.69 8.03 1mzaA1 THR 236 H 0.09 0.29 -0.40 -0.55 8.28 7.71 1mzaA1 THR 236 HA 0.03 0.05 0.36 -0.75 4.39 4.07 1mzaA1 THR 236 HB 0.12 0.07 0.01 -0.04 4.32 4.48 1mzaA1 THR 236 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 1mzaA1 TRP 237 H 0.38 0.15 -0.37 -0.55 7.97 7.58 1mzaA1 TRP 237 HA 0.05 0.03 0.44 -0.75 4.62 4.39 1mzaA1 TRP 237 HB2 0.41 0.03 0.18 -0.04 3.23 3.81 1mzaA1 TRP 237 HB3 0.30 0.09 0.29 -0.04 3.23 3.87 1mzaA1 TRP 237 HD1 -0.01 -0.01 0.02 -0.04 7.22 7.18 1mzaA1 TRP 237 HE1 0.05 0.07 -0.14 -0.04 10.20 10.14 1mzaA1 TRP 237 HE3 0.28 -0.03 0.01 -0.04 7.59 7.81 1mzaA1 TRP 237 HZ2 0.18 0.46 -0.06 -0.04 7.44 7.98 1mzaA1 TRP 237 HZ3 0.07 -0.05 -0.15 -0.04 7.13 6.96 1mzaA1 TRP 237 HH2 0.15 -0.18 -0.35 -0.04 7.19 6.77 1mzaA1 ILE 238 H 0.12 0.81 -0.03 -0.55 8.25 8.60 1mzaA1 ILE 238 HA -0.75 0.01 0.30 -0.75 4.18 2.99 1mzaA1 ILE 238 HB -0.09 0.09 0.08 -0.04 1.89 1.93 1mzaA1 ILE 238 HG12 -0.42 -0.02 -0.05 -0.04 1.49 0.95 1mzaA1 ILE 238 HG13 0.07 0.06 -0.05 -0.04 1.21 1.25 1mzaA1 ILE 238 HG23 -0.26 -0.01 -0.17 -0.04 0.93 0.46 1mzaA1 ILE 238 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.76 1mzaA1 LYS 239 H -0.10 0.50 -0.25 -0.55 8.42 8.02 1mzaA1 LYS 239 HA -0.19 0.03 0.45 -0.75 4.32 3.86 1mzaA1 LYS 239 HB2 -0.07 0.03 0.11 -0.04 1.87 1.90 1mzaA1 LYS 239 HB3 -0.05 0.09 0.13 -0.04 1.79 1.91 1mzaA1 LYS 239 HG2 -0.07 0.02 -0.13 -0.04 1.46 1.24 1mzaA1 LYS 239 HG3 -0.09 -0.02 0.04 -0.04 1.46 1.35 1mzaA1 LYS 239 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 1mzaA1 LYS 239 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 1mzaA1 LYS 239 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1mzaA1 LYS 239 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 1mzaA1 SER 240 H -0.10 0.47 -0.16 -0.55 8.46 8.12 1mzaA1 SER 240 HA -0.07 0.01 0.42 -0.75 4.49 4.09 1mzaA1 SER 240 HB2 -0.04 0.09 0.11 -0.04 3.95 4.07 1mzaA1 SER 240 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.89 1mzaA1 ASN 241 H -0.37 0.30 -0.33 -0.55 8.53 7.59 1mzaA1 ASN 241 HA -0.20 0.14 0.59 -0.75 4.76 4.54 1mzaA1 ASN 241 HB2 -0.76 0.05 0.04 -0.04 2.88 2.17 1mzaA1 ASN 241 HB3 -0.75 -0.04 0.00 -0.04 2.79 1.96 1mzaA1 ASN 241 HD21 -0.11 -0.10 -0.05 -0.04 7.03 6.72 1mzaA1 ASN 241 HD22 -0.72 0.32 -0.02 -0.04 7.74 7.27 1mzaA1 LEU 242 H -0.40 0.25 -0.36 -0.55 8.37 7.31 1mzaA1 LEU 242 HA -0.67 -0.00 0.44 -0.75 4.35 3.36 1mzaA1 LEU 242 HB2 -0.26 0.16 0.13 -0.04 1.64 1.63 1mzaA1 LEU 242 HB3 -0.22 -0.10 0.11 -0.04 1.64 1.39 1mzaA1 LEU 242 HG -0.66 0.09 0.00 -0.04 1.64 1.03 1mzaA1 LEU 242 HD13 -0.24 -0.06 -0.11 -0.04 0.93 0.49 1mzaA1 LEU 242 HD23 -0.36 -0.03 -0.01 -0.04 0.89 0.44 1mzaA1 VAL 243 H -0.17 0.16 -0.91 -0.55 8.24 6.78 1mzaA1 VAL 243 HA -0.10 0.10 0.48 -0.75 4.13 3.85 1mzaA1 VAL 243 HB -0.03 0.01 0.04 -0.04 2.12 2.10 1mzaA1 VAL 243 HG13 0.08 -0.03 -0.12 -0.04 0.97 0.86 1mzaA1 VAL 243 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.58 1mzaA1 PRO 244 HA -0.50 0.19 -0.25 -0.51 4.44 3.37 1mzaA1 PRO 244 HB2 -0.23 0.00 -0.04 -0.04 2.28 1.97 1mzaA1 PRO 244 HB3 -1.28 -0.08 -0.02 -0.04 2.02 0.60 1mzaA1 PRO 244 HG2 0.01 0.10 -0.09 -0.04 2.03 2.01 1mzaA1 PRO 244 HG3 -0.02 -0.03 0.01 -0.04 2.03 1.95 1mzaA1 PRO 244 HD2 0.00 0.18 0.28 -0.04 3.68 4.11 1mzaA1 PRO 244 HD3 0.00 -0.02 0.20 -0.04 3.65 3.80 1mzaA1 PRO 245 HA -0.10 -0.06 0.30 -0.51 4.44 4.06 1mzaA1 PRO 245 HB2 0.05 0.08 0.05 -0.04 2.28 2.42 1mzaA1 PRO 245 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1mzaA1 PRO 245 HG2 0.15 -0.04 0.05 -0.04 2.03 2.15 1mzaA1 PRO 245 HG3 0.07 0.01 0.02 -0.04 2.03 2.09 1mzaA1 PRO 245 HD2 0.27 0.15 0.18 -0.04 3.68 4.24 1mzaA1 PRO 245 HD3 0.64 0.17 0.28 -0.04 3.65 4.70 1mzaA1 HIS 246 H -0.02 0.06 0.02 -0.55 8.41 7.93 1mzaA1 HIS 246 HA 0.02 0.24 0.81 -0.75 4.63 4.95 1mzaA1 HIS 246 HB2 0.02 -0.01 0.16 -0.04 3.26 3.39 1mzaA1 HIS 246 HB3 0.01 -0.07 0.18 -0.04 3.20 3.29 1mzaA1 HIS 246 HD2 0.02 0.01 0.00 -0.04 6.97 6.96 1mzaA1 HIS 246 HE1 0.02 0.11 -0.17 -0.04 7.75 7.67 1mzaA1 THR 247 H 0.16 0.03 0.08 -0.55 8.28 7.99 1mzaA1 THR 247 HA 0.06 0.23 0.77 -0.75 4.39 4.70 1mzaA1 THR 247 HB 0.04 -0.19 0.08 -0.04 4.32 4.20 1mzaA1 THR 247 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 1mzaA1 ASN 248 H 0.03 0.08 0.07 -0.55 8.53 8.15 1mzaA1 ASN 248 HA 0.02 0.20 0.22 -0.75 4.76 4.44 1mzaA1 ASN 248 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 1mzaA1 ASN 248 HB3 0.02 0.10 -0.12 -0.04 2.79 2.74 1mzaA1 ASN 248 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1mzaA1 ASN 248 HD22 0.00 0.01 0.04 -0.04 7.74 7.76