============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 23 1.000 71.321 59.889 9.004 -99.200 -91.000 TYR 35 0.840 60.610 76.625 13.569 -99.200 -91.000 PHE 36 1.000 67.539 80.658 17.607 -99.200 -91.000 PHE 46 1.000 64.373 66.637 15.189 -99.200 -91.000 HIS 86 0.900 78.621 55.047 18.158 -99.200 -91.000 PHE 88 1.000 80.649 61.332 18.581 -99.200 -91.000 TYR 109 0.840 88.515 58.723 6.361 -99.200 -91.000 TYR 114 0.840 78.498 63.787 7.277 -99.200 -91.000 PHE 140 1.000 83.261 74.536 -2.999 -99.200 -91.000 HIS 144 0.900 83.975 70.352 -4.574 -99.200 -91.000 HIS 146 0.900 81.649 60.053 -2.755 -99.200 -91.000 PHE 161 1.000 72.821 58.829 3.917 -99.200 -91.000 HIS 176 0.900 60.016 49.014 0.408 -99.200 -91.000 TYR 179 0.840 56.145 48.137 7.590 -99.200 -91.000 HIS 183 0.900 57.593 43.990 -2.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mn1A1 SER 0 HA 0.03 0.05 0.16 -0.75 4.49 3.97 3mn1A1 SER 0 HB2 0.03 -0.08 0.13 -0.04 3.95 3.99 3mn1A1 SER 0 HB3 0.05 0.10 0.05 -0.04 3.93 4.09 3mn1A1 LEU 1 H 0.02 0.13 0.11 -0.55 8.37 8.09 3mn1A1 LEU 1 HA 0.02 0.20 0.64 -0.75 4.35 4.47 3mn1A1 LEU 1 HB2 0.02 -0.03 0.07 -0.04 1.64 1.65 3mn1A1 LEU 1 HB3 0.02 0.07 0.07 -0.04 1.64 1.76 3mn1A1 LEU 1 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 3mn1A1 LEU 1 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 3mn1A1 LEU 1 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 3mn1A1 GLU 2 H 0.03 0.03 -0.10 -0.55 8.60 8.01 3mn1A1 GLU 2 HA 0.03 0.16 0.38 -0.75 4.29 4.10 3mn1A1 GLU 2 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 3mn1A1 GLU 2 HB3 0.04 0.06 -0.04 -0.04 1.99 2.00 3mn1A1 GLU 2 HG2 0.04 -0.10 0.04 -0.04 2.34 2.28 3mn1A1 GLU 2 HG3 0.03 0.10 0.00 -0.04 2.34 2.43 3mn1A1 THR 3 H 0.04 0.12 -0.28 -0.55 8.28 7.61 3mn1A1 THR 3 HA 0.02 0.11 0.57 -0.75 4.39 4.34 3mn1A1 THR 3 HB 0.02 0.02 0.01 -0.04 4.32 4.33 3mn1A1 THR 3 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.01 3mn1A1 GLU 4 H 0.03 0.17 -0.40 -0.55 8.60 7.85 3mn1A1 GLU 4 HA 0.02 0.12 0.53 -0.75 4.29 4.22 3mn1A1 GLU 4 HB2 0.03 0.01 0.17 -0.04 2.09 2.26 3mn1A1 GLU 4 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 3mn1A1 GLU 4 HG2 0.03 -0.03 0.02 -0.04 2.34 2.33 3mn1A1 GLU 4 HG3 0.04 -0.04 -0.04 -0.04 2.34 2.26 3mn1A1 THR 5 H 0.02 0.22 -0.30 -0.55 8.28 7.67 3mn1A1 THR 5 HA 0.01 0.20 0.78 -0.75 4.39 4.63 3mn1A1 THR 5 HB 0.01 -0.06 0.12 -0.04 4.32 4.35 3mn1A1 THR 5 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.14 3mn1A1 MET 6 H 0.02 0.08 -0.59 -0.55 8.47 7.43 3mn1A1 MET 6 HA 0.02 -0.07 0.43 -0.75 4.52 4.14 3mn1A1 MET 6 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 3mn1A1 MET 6 HB3 0.01 0.05 -0.02 -0.04 2.03 2.03 3mn1A1 MET 6 HG2 0.01 -0.06 -0.10 -0.04 2.63 2.43 3mn1A1 MET 6 HG3 0.02 -0.07 0.03 -0.04 2.56 2.49 3mn1A1 MET 6 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 3mn1A1 SER 7 H 0.01 0.01 0.21 -0.55 8.46 8.15 3mn1A1 SER 7 HA 0.01 0.19 0.38 -0.75 4.49 4.31 3mn1A1 SER 7 HB2 0.01 -0.01 0.19 -0.04 3.95 4.09 3mn1A1 SER 7 HB3 0.01 0.12 0.20 -0.04 3.93 4.22 3mn1A1 GLN 8 H 0.00 0.18 0.19 -0.55 8.47 8.30 3mn1A1 GLN 8 HA -0.00 0.15 0.47 -0.75 4.36 4.22 3mn1A1 GLN 8 HB2 -0.00 -0.06 0.16 -0.04 2.15 2.20 3mn1A1 GLN 8 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 3mn1A1 GLN 8 HG2 -0.00 -0.01 0.12 -0.04 2.40 2.47 3mn1A1 GLN 8 HG3 -0.00 0.02 0.06 -0.04 2.39 2.43 3mn1A1 GLN 8 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 3mn1A1 GLN 8 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 3mn1A1 ASP 9 H -0.00 0.05 -0.15 -0.55 8.40 7.76 3mn1A1 ASP 9 HA -0.02 0.12 0.41 -0.75 4.63 4.39 3mn1A1 ASP 9 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.77 3mn1A1 ASP 9 HB3 -0.00 -0.02 0.09 -0.04 2.70 2.73 3mn1A1 LEU 10 H 0.00 0.05 -0.20 -0.55 8.37 7.67 3mn1A1 LEU 10 HA -0.01 0.13 0.37 -0.75 4.35 4.09 3mn1A1 LEU 10 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 3mn1A1 LEU 10 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 3mn1A1 LEU 10 HG 0.03 -0.04 0.04 -0.04 1.64 1.63 3mn1A1 LEU 10 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 3mn1A1 LEU 10 HD23 0.06 0.07 -0.21 -0.04 0.89 0.77 3mn1A1 MET 11 H -0.01 0.56 -0.17 -0.55 8.47 8.30 3mn1A1 MET 11 HA -0.01 0.01 0.45 -0.75 4.52 4.21 3mn1A1 MET 11 HB2 -0.01 0.07 0.08 -0.04 2.15 2.25 3mn1A1 MET 11 HB3 -0.01 0.02 -0.02 -0.04 2.03 1.98 3mn1A1 MET 11 HG2 -0.00 -0.06 -0.03 -0.04 2.63 2.49 3mn1A1 MET 11 HG3 0.00 0.01 -0.20 -0.04 2.56 2.33 3mn1A1 MET 11 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 3mn1A1 GLN 12 H -0.02 0.45 -0.25 -0.55 8.47 8.11 3mn1A1 GLN 12 HA -0.02 0.06 0.53 -0.75 4.36 4.18 3mn1A1 GLN 12 HB2 -0.02 0.03 0.14 -0.04 2.15 2.26 3mn1A1 GLN 12 HB3 -0.03 0.08 0.18 -0.04 2.02 2.21 3mn1A1 GLN 12 HG2 -0.02 -0.02 0.07 -0.04 2.40 2.39 3mn1A1 GLN 12 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.29 3mn1A1 GLN 12 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.85 3mn1A1 GLN 12 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3mn1A1 ARG 13 H -0.04 0.49 -0.04 -0.55 8.46 8.31 3mn1A1 ARG 13 HA -0.05 0.02 0.35 -0.75 4.34 3.92 3mn1A1 ARG 13 HB2 -0.05 -0.05 0.16 -0.04 1.90 1.92 3mn1A1 ARG 13 HB3 -0.06 0.04 -0.00 -0.04 1.80 1.73 3mn1A1 ARG 13 HG2 -0.15 0.01 0.15 -0.04 1.67 1.63 3mn1A1 ARG 13 HG3 -0.11 0.04 0.15 -0.04 1.67 1.71 3mn1A1 ARG 13 HD2 -0.15 -0.15 -0.02 -0.04 3.22 2.86 3mn1A1 ARG 13 HD3 -0.41 0.18 0.21 -0.04 3.22 3.16 3mn1A1 GLY 14 H -0.03 0.40 -0.46 -0.55 8.43 7.79 3mn1A1 GLY 14 HA2 -0.05 -0.04 0.42 -0.51 4.01 3.83 3mn1A1 GLY 14 HA3 -0.04 -0.00 0.24 -0.51 4.01 3.69 3mn1A1 LYS 15 H -0.02 0.43 -0.36 -0.55 8.42 7.90 3mn1A1 LYS 15 HA -0.02 0.07 0.19 -0.75 4.32 3.81 3mn1A1 LYS 15 HB2 -0.02 0.01 0.14 -0.04 1.87 1.97 3mn1A1 LYS 15 HB3 -0.01 -0.07 -0.03 -0.04 1.79 1.64 3mn1A1 LYS 15 HG2 -0.02 0.19 0.24 -0.04 1.46 1.83 3mn1A1 LYS 15 HG3 -0.01 -0.13 0.11 -0.04 1.46 1.38 3mn1A1 LYS 15 HD2 -0.01 -0.09 0.05 -0.04 1.69 1.60 3mn1A1 LYS 15 HD3 -0.02 0.17 0.06 -0.04 1.68 1.85 3mn1A1 LYS 15 HE2 -0.01 -0.11 0.02 -0.04 2.99 2.85 3mn1A1 LYS 15 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 3mn1A1 ALA 16 H -0.01 0.20 -0.18 -0.55 8.40 7.86 3mn1A1 ALA 16 HA -0.01 0.11 0.41 -0.75 4.34 4.10 3mn1A1 ALA 16 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 3mn1A1 ILE 17 H -0.02 0.33 -0.59 -0.55 8.25 7.41 3mn1A1 ILE 17 HA 0.00 -0.02 0.12 -0.75 4.18 3.52 3mn1A1 ILE 17 HB -0.05 0.08 0.00 -0.04 1.89 1.89 3mn1A1 ILE 17 HG12 -0.03 0.12 -0.06 -0.04 1.49 1.48 3mn1A1 ILE 17 HG13 -0.06 -0.14 -0.06 -0.04 1.21 0.90 3mn1A1 ILE 17 HG23 -0.03 -0.05 -0.27 -0.04 0.93 0.53 3mn1A1 ILE 17 HD13 0.01 -0.02 -0.44 -0.04 0.88 0.39 3mn1A1 LYS 18 H 0.02 0.55 0.43 -0.55 8.42 8.87 3mn1A1 LYS 18 HA 0.01 0.23 0.97 -0.75 4.32 4.78 3mn1A1 LYS 18 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 3mn1A1 LYS 18 HB3 0.02 -0.07 0.15 -0.04 1.79 1.85 3mn1A1 LYS 18 HG2 0.01 0.21 -0.09 -0.04 1.46 1.55 3mn1A1 LYS 18 HG3 0.01 -0.07 0.06 -0.04 1.46 1.41 3mn1A1 LYS 18 HD2 0.01 -0.06 0.10 -0.04 1.69 1.70 3mn1A1 LYS 18 HD3 0.01 0.13 0.07 -0.04 1.68 1.85 3mn1A1 LYS 18 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 3mn1A1 LYS 18 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 3mn1A1 LEU 19 H 0.03 0.34 0.30 -0.55 8.37 8.49 3mn1A1 LEU 19 HA 0.06 0.29 0.93 -0.75 4.35 4.88 3mn1A1 LEU 19 HB2 0.05 0.05 -0.16 -0.04 1.64 1.54 3mn1A1 LEU 19 HB3 0.05 0.00 0.07 -0.04 1.64 1.72 3mn1A1 LEU 19 HG 0.08 -0.06 -0.45 -0.04 1.64 1.18 3mn1A1 LEU 19 HD13 0.12 0.02 -0.29 -0.04 0.93 0.74 3mn1A1 LEU 19 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 3mn1A1 ALA 20 H 0.07 0.75 0.29 -0.55 8.40 8.96 3mn1A1 ALA 20 HA 0.02 0.23 1.01 -0.75 4.34 4.84 3mn1A1 ALA 20 HB3 -0.02 -0.01 -0.03 -0.04 1.41 1.32 3mn1A1 VAL 21 H -0.08 0.61 0.31 -0.55 8.24 8.53 3mn1A1 VAL 21 HA 0.03 0.25 0.96 -0.75 4.13 4.61 3mn1A1 VAL 21 HB 0.13 -0.06 0.05 -0.04 2.12 2.20 3mn1A1 VAL 21 HG13 0.15 -0.03 -0.24 -0.04 0.97 0.80 3mn1A1 VAL 21 HG23 0.14 0.05 -0.22 -0.04 0.95 0.88 3mn1A1 PHE 22 H 0.11 0.56 0.41 -0.55 8.34 8.87 3mn1A1 PHE 22 HA -0.41 0.15 1.06 -0.75 4.62 4.67 3mn1A1 PHE 22 HB2 -0.05 -0.03 0.13 -0.04 3.15 3.16 3mn1A1 PHE 22 HB3 -0.11 0.07 0.10 -0.04 3.06 3.09 3mn1A1 PHE 22 HD2 -0.07 0.07 -0.01 -0.04 7.28 7.23 3mn1A1 PHE 22 HE2 0.13 0.01 -0.09 -0.04 7.38 7.39 3mn1A1 PHE 22 HZ 0.23 0.05 -0.14 -0.04 7.32 7.42 3mn1A1 ASP 23 H -0.22 0.41 0.30 -0.55 8.40 8.34 3mn1A1 ASP 23 HA 0.07 0.32 0.83 -0.75 4.63 5.09 3mn1A1 ASP 23 HB2 0.09 0.07 0.21 -0.04 2.71 3.04 3mn1A1 ASP 23 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 3mn1A1 VAL 24 H 0.07 0.08 0.10 -0.55 8.24 7.94 3mn1A1 VAL 24 HA 0.09 0.23 0.92 -0.75 4.13 4.61 3mn1A1 VAL 24 HB 0.08 -0.08 0.15 -0.04 2.12 2.23 3mn1A1 VAL 24 HG13 0.16 -0.00 -0.15 -0.04 0.97 0.94 3mn1A1 VAL 24 HG23 0.09 0.04 -0.14 -0.04 0.95 0.90 3mn1A1 ASP 25 H 0.05 0.10 0.13 -0.55 8.40 8.14 3mn1A1 ASP 25 HA 0.01 -0.01 0.30 -0.75 4.63 4.17 3mn1A1 ASP 25 HB2 0.03 0.00 0.14 -0.04 2.71 2.85 3mn1A1 ASP 25 HB3 0.01 0.13 -0.04 -0.04 2.70 2.76 3mn1A1 GLY 26 H 0.00 -0.02 0.06 -0.55 8.43 7.93 3mn1A1 GLY 26 HA2 0.01 0.09 0.10 -0.51 4.01 3.70 3mn1A1 GLY 26 HA3 0.02 0.16 0.57 -0.51 4.01 4.24 3mn1A1 VAL 27 H 0.03 0.25 -0.36 -0.55 8.24 7.61 3mn1A1 VAL 27 HA 0.01 0.13 0.88 -0.75 4.13 4.40 3mn1A1 VAL 27 HB 0.03 0.12 -0.17 -0.04 2.12 2.06 3mn1A1 VAL 27 HG13 0.04 0.01 -0.14 -0.04 0.97 0.83 3mn1A1 VAL 27 HG23 -0.01 0.04 -0.35 -0.04 0.95 0.59 3mn1A1 LEU 28 H 0.05 0.47 0.25 -0.55 8.37 8.61 3mn1A1 LEU 28 HA 0.04 0.01 0.80 -0.75 4.35 4.45 3mn1A1 LEU 28 HB2 0.16 -0.01 0.15 -0.04 1.64 1.90 3mn1A1 LEU 28 HB3 0.20 -0.03 0.13 -0.04 1.64 1.90 3mn1A1 LEU 28 HG -0.01 0.18 0.12 -0.04 1.64 1.90 3mn1A1 LEU 28 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.73 3mn1A1 LEU 28 HD23 -0.30 -0.01 -0.01 -0.04 0.89 0.54 3mn1A1 THR 29 H 0.03 0.09 0.01 -0.55 8.28 7.85 3mn1A1 THR 29 HA -0.04 0.41 0.97 -0.75 4.39 4.98 3mn1A1 THR 29 HB -0.12 0.13 0.24 -0.04 4.32 4.53 3mn1A1 THR 29 HG23 -0.19 0.06 -0.17 -0.04 1.22 0.88 3mn1A1 ASP 30 H -0.02 0.25 0.10 -0.55 8.40 8.18 3mn1A1 ASP 30 HA 0.00 0.42 0.22 -0.75 4.63 4.52 3mn1A1 ASP 30 HB2 0.00 0.08 0.14 -0.04 2.71 2.88 3mn1A1 ASP 30 HB3 0.00 0.07 0.03 -0.04 2.70 2.76 3mn1A1 GLY 31 H -0.02 -0.12 -0.52 -0.55 8.43 7.24 3mn1A1 GLY 31 HA2 -0.01 -0.12 0.16 -0.51 4.01 3.53 3mn1A1 GLY 31 HA3 -0.01 0.26 0.53 -0.51 4.01 4.28 3mn1A1 ARG 32 H -0.03 -0.04 -0.37 -0.55 8.46 7.48 3mn1A1 ARG 32 HA -0.11 0.17 0.60 -0.75 4.34 4.25 3mn1A1 ARG 32 HB2 -0.04 -0.12 0.04 -0.04 1.90 1.74 3mn1A1 ARG 32 HB3 -0.47 0.06 -0.14 -0.04 1.80 1.22 3mn1A1 ARG 32 HG2 -0.16 0.08 -0.02 -0.04 1.67 1.53 3mn1A1 ARG 32 HG3 -0.07 0.02 -0.10 -0.04 1.67 1.49 3mn1A1 ARG 32 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 3mn1A1 ARG 32 HD3 -0.22 -0.01 -0.05 -0.04 3.22 2.89 3mn1A1 LEU 33 H -0.13 0.28 0.15 -0.55 8.37 8.12 3mn1A1 LEU 33 HA -0.16 0.07 0.85 -0.75 4.35 4.36 3mn1A1 LEU 33 HB2 0.04 0.04 0.15 -0.04 1.64 1.83 3mn1A1 LEU 33 HB3 -0.32 0.04 -0.03 -0.04 1.64 1.30 3mn1A1 LEU 33 HG -0.01 0.07 -0.18 -0.04 1.64 1.47 3mn1A1 LEU 33 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 3mn1A1 LEU 33 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 3mn1A1 TYR 34 H -0.05 0.26 0.17 -0.55 8.29 8.13 3mn1A1 TYR 34 HA -0.12 0.17 0.72 -0.75 4.56 4.58 3mn1A1 TYR 34 HB2 -0.18 0.03 0.25 -0.04 3.06 3.11 3mn1A1 TYR 34 HB3 -0.10 0.05 -0.03 -0.04 2.98 2.85 3mn1A1 TYR 34 HD2 -0.11 0.05 -0.07 -0.04 7.15 6.98 3mn1A1 TYR 34 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.65 3mn1A1 PHE 35 H 0.13 0.26 0.19 -0.55 8.34 8.36 3mn1A1 PHE 35 HA 0.05 0.25 1.01 -0.75 4.62 5.17 3mn1A1 PHE 35 HB2 0.01 -0.02 0.04 -0.04 3.15 3.13 3mn1A1 PHE 35 HB3 0.02 0.12 -0.05 -0.04 3.06 3.11 3mn1A1 PHE 35 HD2 0.00 0.10 -0.13 -0.04 7.28 7.21 3mn1A1 PHE 35 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 3mn1A1 PHE 35 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.18 3mn1A1 MET 36 H 0.16 0.64 0.17 -0.55 8.47 8.89 3mn1A1 MET 36 HA 0.08 0.20 0.76 -0.75 4.52 4.81 3mn1A1 MET 36 HB2 0.06 -0.06 0.04 -0.04 2.15 2.15 3mn1A1 MET 36 HB3 0.05 -0.06 0.14 -0.04 2.03 2.11 3mn1A1 MET 36 HG2 0.05 0.05 -0.11 -0.04 2.63 2.57 3mn1A1 MET 36 HG3 0.05 0.02 -0.23 -0.04 2.56 2.36 3mn1A1 MET 36 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 3mn1A1 GLU 37 H 0.04 0.17 0.15 -0.55 8.60 8.42 3mn1A1 GLU 37 HA 0.03 0.15 0.34 -0.75 4.29 4.06 3mn1A1 GLU 37 HB2 0.02 -0.03 0.13 -0.04 2.09 2.18 3mn1A1 GLU 37 HB3 0.02 0.07 0.06 -0.04 1.99 2.09 3mn1A1 GLU 37 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 3mn1A1 GLU 37 HG3 0.03 -0.05 0.09 -0.04 2.34 2.37 3mn1A1 ASP 38 H 0.04 0.01 -0.17 -0.55 8.40 7.73 3mn1A1 ASP 38 HA 0.02 0.21 0.58 -0.75 4.63 4.68 3mn1A1 ASP 38 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 3mn1A1 ASP 38 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3mn1A1 GLY 39 H 0.07 0.41 -0.56 -0.55 8.43 7.80 3mn1A1 GLY 39 HA2 0.08 0.07 0.26 -0.51 4.01 3.91 3mn1A1 GLY 39 HA3 0.05 0.15 0.56 -0.51 4.01 4.26 3mn1A1 SER 40 H 0.08 -0.05 -0.34 -0.55 8.46 7.60 3mn1A1 SER 40 HA 0.08 0.11 0.51 -0.75 4.49 4.44 3mn1A1 SER 40 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 3mn1A1 SER 40 HB3 0.04 0.06 0.02 -0.04 3.93 4.01 3mn1A1 GLU 41 H 0.03 0.08 0.21 -0.55 8.60 8.37 3mn1A1 GLU 41 HA -0.10 0.37 0.96 -0.75 4.29 4.77 3mn1A1 GLU 41 HB2 -0.04 -0.15 0.07 -0.04 2.09 1.93 3mn1A1 GLU 41 HB3 -0.18 0.02 0.03 -0.04 1.99 1.82 3mn1A1 GLU 41 HG2 -0.56 0.11 -0.03 -0.04 2.34 1.82 3mn1A1 GLU 41 HG3 0.12 0.08 -0.08 -0.04 2.34 2.42 3mn1A1 ILE 42 H -0.10 0.50 0.25 -0.55 8.25 8.35 3mn1A1 ILE 42 HA -0.11 0.16 0.78 -0.75 4.18 4.25 3mn1A1 ILE 42 HB -0.23 -0.04 0.02 -0.04 1.89 1.60 3mn1A1 ILE 42 HG12 -0.08 0.06 -0.05 -0.04 1.49 1.38 3mn1A1 ILE 42 HG13 -0.05 -0.04 -0.39 -0.04 1.21 0.69 3mn1A1 ILE 42 HG23 -0.33 0.01 -0.11 -0.04 0.93 0.46 3mn1A1 ILE 42 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.69 3mn1A1 LYS 43 H -0.17 0.25 0.13 -0.55 8.42 8.08 3mn1A1 LYS 43 HA -0.22 0.00 0.98 -0.75 4.32 4.32 3mn1A1 LYS 43 HB2 -0.13 -0.01 0.00 -0.04 1.87 1.69 3mn1A1 LYS 43 HB3 -0.61 0.03 -0.19 -0.04 1.79 0.98 3mn1A1 LYS 43 HG2 -0.12 0.09 -0.24 -0.04 1.46 1.15 3mn1A1 LYS 43 HG3 -0.03 -0.10 -0.14 -0.04 1.46 1.14 3mn1A1 LYS 43 HD2 -0.20 0.00 -0.13 -0.04 1.69 1.32 3mn1A1 LYS 43 HD3 -0.22 0.00 0.00 -0.04 1.68 1.43 3mn1A1 LYS 43 HE2 0.01 0.00 -0.11 -0.04 2.99 2.85 3mn1A1 LYS 43 HE3 -0.00 -0.09 -0.10 -0.04 2.99 2.76 3mn1A1 THR 44 H -0.37 0.20 0.16 -0.55 8.28 7.72 3mn1A1 THR 44 HA -0.30 0.22 1.01 -0.75 4.39 4.56 3mn1A1 THR 44 HB -0.14 0.13 0.09 -0.04 4.32 4.36 3mn1A1 THR 44 HG23 -0.40 0.02 -0.20 -0.04 1.22 0.60 3mn1A1 PHE 45 H -0.03 0.22 0.19 -0.55 8.34 8.16 3mn1A1 PHE 45 HA -0.03 0.38 1.04 -0.75 4.62 5.25 3mn1A1 PHE 45 HB2 -0.05 0.04 -0.04 -0.04 3.15 3.06 3mn1A1 PHE 45 HB3 -0.05 -0.07 0.16 -0.04 3.06 3.06 3mn1A1 PHE 45 HD2 -0.05 0.09 -0.08 -0.04 7.28 7.20 3mn1A1 PHE 45 HE2 -0.04 -0.01 -0.16 -0.04 7.38 7.12 3mn1A1 PHE 45 HZ -0.03 -0.08 -0.25 -0.04 7.32 6.92 3mn1A1 ASN 46 H 0.15 0.19 0.22 -0.55 8.53 8.55 3mn1A1 ASN 46 HA 0.04 0.24 0.98 -0.75 4.76 5.27 3mn1A1 ASN 46 HB2 0.03 0.44 -0.09 -0.04 2.88 3.22 3mn1A1 ASN 46 HB3 0.04 -0.16 0.06 -0.04 2.79 2.70 3mn1A1 ASN 46 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 3mn1A1 ASN 46 HD22 0.01 0.25 0.07 -0.04 7.74 8.03 3mn1A1 THR 47 H 0.01 0.27 0.18 -0.55 8.28 8.20 3mn1A1 THR 47 HA -0.00 0.11 0.41 -0.75 4.39 4.15 3mn1A1 THR 47 HB 0.00 0.05 0.15 -0.04 4.32 4.49 3mn1A1 THR 47 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 3mn1A1 LEU 48 H 0.00 0.08 -0.16 -0.55 8.37 7.75 3mn1A1 LEU 48 HA -0.01 0.19 0.33 -0.75 4.35 4.10 3mn1A1 LEU 48 HB2 0.01 -0.14 -0.00 -0.04 1.64 1.47 3mn1A1 LEU 48 HB3 0.01 0.05 -0.00 -0.04 1.64 1.65 3mn1A1 LEU 48 HG -0.00 -0.05 0.02 -0.04 1.64 1.57 3mn1A1 LEU 48 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 3mn1A1 LEU 48 HD23 -0.02 0.04 -0.02 -0.04 0.89 0.85 3mn1A1 ASP 49 H -0.00 0.16 -0.33 -0.55 8.40 7.69 3mn1A1 ASP 49 HA -0.00 -0.01 0.39 -0.75 4.63 4.26 3mn1A1 ASP 49 HB2 -0.03 0.19 0.14 -0.04 2.71 2.97 3mn1A1 ASP 49 HB3 -0.08 0.06 0.02 -0.04 2.70 2.66 3mn1A1 GLY 50 H -0.04 0.30 -0.13 -0.55 8.43 8.01 3mn1A1 GLY 50 HA2 -0.09 0.04 0.36 -0.51 4.01 3.82 3mn1A1 GLY 50 HA3 -0.06 0.11 0.29 -0.51 4.01 3.84 3mn1A1 GLN 51 H -0.02 0.27 -0.16 -0.55 8.47 8.01 3mn1A1 GLN 51 HA -0.00 0.10 0.48 -0.75 4.36 4.18 3mn1A1 GLN 51 HB2 -0.03 0.02 0.10 -0.04 2.15 2.20 3mn1A1 GLN 51 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 3mn1A1 GLN 51 HG2 -0.07 -0.00 -0.04 -0.04 2.40 2.25 3mn1A1 GLN 51 HG3 -0.01 -0.00 -0.26 -0.04 2.39 2.07 3mn1A1 GLN 51 HE21 0.12 0.06 -0.02 -0.04 6.97 7.10 3mn1A1 GLN 51 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 3mn1A1 GLY 52 H -0.00 0.29 -0.24 -0.55 8.43 7.93 3mn1A1 GLY 52 HA2 0.03 0.08 0.36 -0.51 4.01 3.97 3mn1A1 GLY 52 HA3 0.04 -0.04 0.31 -0.51 4.01 3.80 3mn1A1 ILE 53 H -0.02 0.54 -0.07 -0.55 8.25 8.14 3mn1A1 ILE 53 HA 0.07 0.03 0.34 -0.75 4.18 3.87 3mn1A1 ILE 53 HB -0.08 0.07 0.13 -0.04 1.89 1.96 3mn1A1 ILE 53 HG12 -0.20 0.02 -0.06 -0.04 1.49 1.22 3mn1A1 ILE 53 HG13 -0.11 -0.04 -0.04 -0.04 1.21 0.98 3mn1A1 ILE 53 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 3mn1A1 ILE 53 HD13 -0.43 -0.04 -0.12 -0.04 0.88 0.25 3mn1A1 LYS 54 H -0.01 0.52 -0.12 -0.55 8.42 8.26 3mn1A1 LYS 54 HA 0.00 0.00 0.48 -0.75 4.32 4.05 3mn1A1 LYS 54 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 3mn1A1 LYS 54 HB3 0.02 0.00 0.03 -0.04 1.79 1.80 3mn1A1 LYS 54 HG2 -0.01 0.13 0.10 -0.04 1.46 1.64 3mn1A1 LYS 54 HG3 -0.02 0.07 0.13 -0.04 1.46 1.59 3mn1A1 LYS 54 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 3mn1A1 LYS 54 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3mn1A1 LYS 54 HE2 -0.02 -0.08 -0.33 -0.04 2.99 2.51 3mn1A1 LYS 54 HE3 0.00 0.00 -0.09 -0.04 2.99 2.86 3mn1A1 MET 55 H 0.03 0.48 -0.20 -0.55 8.47 8.23 3mn1A1 MET 55 HA 0.03 0.07 0.45 -0.75 4.52 4.32 3mn1A1 MET 55 HB2 0.03 0.04 0.12 -0.04 2.15 2.30 3mn1A1 MET 55 HB3 0.02 -0.02 0.00 -0.04 2.03 1.99 3mn1A1 MET 55 HG2 0.10 0.01 0.02 -0.04 2.63 2.72 3mn1A1 MET 55 HG3 0.06 0.10 0.06 -0.04 2.56 2.74 3mn1A1 MET 55 HE3 0.03 0.02 -0.13 -0.04 2.10 1.97 3mn1A1 LEU 56 H 0.03 0.44 -0.18 -0.55 8.37 8.11 3mn1A1 LEU 56 HA 0.01 0.03 0.38 -0.75 4.35 4.02 3mn1A1 LEU 56 HB2 0.05 -0.05 0.08 -0.04 1.64 1.67 3mn1A1 LEU 56 HB3 0.08 0.06 0.13 -0.04 1.64 1.86 3mn1A1 LEU 56 HG 0.04 0.10 -0.22 -0.04 1.64 1.52 3mn1A1 LEU 56 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 3mn1A1 LEU 56 HD23 0.10 -0.04 -0.10 -0.04 0.89 0.80 3mn1A1 ILE 57 H 0.03 0.54 -0.07 -0.55 8.25 8.20 3mn1A1 ILE 57 HA 0.03 0.35 0.49 -0.75 4.18 4.29 3mn1A1 ILE 57 HB 0.02 0.05 0.18 -0.04 1.89 2.10 3mn1A1 ILE 57 HG12 0.05 -0.06 0.05 -0.04 1.49 1.49 3mn1A1 ILE 57 HG13 0.05 -0.00 0.05 -0.04 1.21 1.27 3mn1A1 ILE 57 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.82 3mn1A1 ILE 57 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.63 3mn1A1 ALA 58 H 0.02 0.46 -0.15 -0.55 8.40 8.18 3mn1A1 ALA 58 HA 0.01 0.01 0.37 -0.75 4.34 3.97 3mn1A1 ALA 58 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 3mn1A1 SER 59 H 0.01 0.30 -0.52 -0.55 8.46 7.71 3mn1A1 SER 59 HA 0.00 0.05 0.48 -0.75 4.49 4.27 3mn1A1 SER 59 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.98 3mn1A1 SER 59 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 3mn1A1 GLY 60 H 0.01 0.53 -0.41 -0.55 8.43 8.02 3mn1A1 GLY 60 HA2 0.01 -0.03 0.26 -0.51 4.01 3.75 3mn1A1 GLY 60 HA3 0.01 0.12 0.70 -0.51 4.01 4.33 3mn1A1 VAL 61 H 0.02 0.30 -0.03 -0.55 8.24 7.98 3mn1A1 VAL 61 HA 0.02 0.23 0.81 -0.75 4.13 4.44 3mn1A1 VAL 61 HB 0.02 -0.01 -0.05 -0.04 2.12 2.04 3mn1A1 VAL 61 HG13 0.01 -0.04 -0.41 -0.04 0.97 0.50 3mn1A1 VAL 61 HG23 -0.01 0.05 -0.17 -0.04 0.95 0.77 3mn1A1 THR 62 H 0.05 0.57 0.32 -0.55 8.28 8.67 3mn1A1 THR 62 HA 0.07 0.00 0.71 -0.75 4.39 4.42 3mn1A1 THR 62 HB 0.09 0.00 0.13 -0.04 4.32 4.50 3mn1A1 THR 62 HG23 0.09 0.11 0.15 -0.04 1.22 1.52 3mn1A1 THR 63 H 0.11 0.15 0.29 -0.55 8.28 8.29 3mn1A1 THR 63 HA 0.17 0.38 1.17 -0.75 4.39 5.35 3mn1A1 THR 63 HB 0.31 -0.03 0.08 -0.04 4.32 4.64 3mn1A1 THR 63 HG23 0.20 0.03 -0.18 -0.04 1.22 1.23 3mn1A1 ALA 64 H 0.23 0.64 0.48 -0.55 8.40 9.20 3mn1A1 ALA 64 HA 0.21 0.17 0.84 -0.75 4.34 4.80 3mn1A1 ALA 64 HB3 0.27 0.01 -0.10 -0.04 1.41 1.55 3mn1A1 ILE 65 H 0.19 0.71 0.41 -0.55 8.25 9.01 3mn1A1 ILE 65 HA 0.18 0.26 1.01 -0.75 4.18 4.88 3mn1A1 ILE 65 HB 0.09 -0.02 0.13 -0.04 1.89 2.04 3mn1A1 ILE 65 HG12 0.12 0.06 -0.03 -0.04 1.49 1.60 3mn1A1 ILE 65 HG13 0.11 0.02 -0.32 -0.04 1.21 0.98 3mn1A1 ILE 65 HG23 0.10 -0.02 -0.24 -0.04 0.93 0.73 3mn1A1 ILE 65 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 3mn1A1 ILE 66 H 0.16 0.45 0.18 -0.55 8.25 8.50 3mn1A1 ILE 66 HA 0.26 0.30 0.87 -0.75 4.18 4.85 3mn1A1 ILE 66 HB 0.23 -0.07 0.08 -0.04 1.89 2.09 3mn1A1 ILE 66 HG12 0.20 0.09 -0.09 -0.04 1.49 1.65 3mn1A1 ILE 66 HG13 0.25 -0.09 -0.45 -0.04 1.21 0.88 3mn1A1 ILE 66 HG23 0.10 0.01 -0.13 -0.04 0.93 0.87 3mn1A1 ILE 66 HD13 0.10 0.01 -0.14 -0.04 0.88 0.82 3mn1A1 SER 67 H 0.15 0.85 0.36 -0.55 8.46 9.28 3mn1A1 SER 67 HA 0.10 0.07 1.07 -0.75 4.49 4.98 3mn1A1 SER 67 HB2 0.09 -0.06 -0.05 -0.04 3.95 3.90 3mn1A1 SER 67 HB3 0.09 0.14 0.14 -0.04 3.93 4.27 3mn1A1 GLY 68 H 0.07 0.10 0.20 -0.55 8.43 8.26 3mn1A1 GLY 68 HA2 0.06 0.08 0.13 -0.51 4.01 3.77 3mn1A1 GLY 68 HA3 0.05 0.04 0.21 -0.51 4.01 3.81 3mn1A1 ARG 69 H 0.07 -0.07 -0.15 -0.55 8.46 7.75 3mn1A1 ARG 69 HA 0.06 0.32 0.86 -0.75 4.34 4.83 3mn1A1 ARG 69 HB2 0.06 -0.12 0.02 -0.04 1.90 1.81 3mn1A1 ARG 69 HB3 0.06 0.04 0.07 -0.04 1.80 1.93 3mn1A1 ARG 69 HG2 0.06 0.16 -0.06 -0.04 1.67 1.79 3mn1A1 ARG 69 HG3 0.06 -0.12 -0.11 -0.04 1.67 1.46 3mn1A1 ARG 69 HD2 0.06 0.07 -0.02 -0.04 3.22 3.29 3mn1A1 ARG 69 HD3 0.04 -0.11 -0.01 -0.04 3.22 3.10 3mn1A1 LYS 70 H 0.06 0.32 0.13 -0.55 8.42 8.37 3mn1A1 LYS 70 HA 0.05 0.06 0.80 -0.75 4.32 4.48 3mn1A1 LYS 70 HB2 0.05 0.04 -0.34 -0.04 1.87 1.58 3mn1A1 LYS 70 HB3 0.05 0.06 -0.01 -0.04 1.79 1.85 3mn1A1 LYS 70 HG2 0.04 -0.03 -0.33 -0.04 1.46 1.10 3mn1A1 LYS 70 HG3 0.04 -0.04 -0.07 -0.04 1.46 1.34 3mn1A1 LYS 70 HD2 0.04 0.08 -0.19 -0.04 1.69 1.59 3mn1A1 LYS 70 HD3 0.04 0.03 -0.10 -0.04 1.68 1.61 3mn1A1 LYS 70 HE2 0.03 0.07 -0.06 -0.04 2.99 2.99 3mn1A1 LYS 70 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.85 3mn1A1 THR 71 H 0.04 0.29 0.15 -0.55 8.28 8.21 3mn1A1 THR 71 HA 0.04 0.22 0.61 -0.75 4.39 4.50 3mn1A1 THR 71 HB 0.04 0.26 0.03 -0.04 4.32 4.61 3mn1A1 THR 71 HG23 0.04 -0.07 -0.17 -0.04 1.22 0.99 3mn1A1 ALA 72 H 0.03 0.29 0.16 -0.55 8.40 8.33 3mn1A1 ALA 72 HA 0.02 0.11 0.46 -0.75 4.34 4.17 3mn1A1 ALA 72 HB3 0.01 0.06 0.08 -0.04 1.41 1.53 3mn1A1 ILE 73 H 0.04 0.05 -0.30 -0.55 8.25 7.48 3mn1A1 ILE 73 HA 0.05 0.17 0.45 -0.75 4.18 4.09 3mn1A1 ILE 73 HB 0.08 -0.07 -0.04 -0.04 1.89 1.82 3mn1A1 ILE 73 HG12 0.02 0.11 0.02 -0.04 1.49 1.60 3mn1A1 ILE 73 HG13 0.02 -0.09 0.03 -0.04 1.21 1.13 3mn1A1 ILE 73 HG23 0.18 0.00 -0.12 -0.04 0.93 0.96 3mn1A1 ILE 73 HD13 -0.02 0.03 -0.10 -0.04 0.88 0.75 3mn1A1 VAL 74 H 0.08 0.18 -0.24 -0.55 8.24 7.70 3mn1A1 VAL 74 HA 0.08 0.05 0.36 -0.75 4.13 3.87 3mn1A1 VAL 74 HB 0.06 0.10 0.11 -0.04 2.12 2.35 3mn1A1 VAL 74 HG13 0.04 0.02 -0.15 -0.04 0.97 0.83 3mn1A1 VAL 74 HG23 0.15 -0.02 -0.07 -0.04 0.95 0.97 3mn1A1 GLU 75 H 0.02 0.24 -0.13 -0.55 8.60 8.17 3mn1A1 GLU 75 HA -0.03 0.06 0.34 -0.75 4.29 3.91 3mn1A1 GLU 75 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 3mn1A1 GLU 75 HB3 -0.00 0.06 0.12 -0.04 1.99 2.13 3mn1A1 GLU 75 HG2 -0.03 0.04 -0.27 -0.04 2.34 2.04 3mn1A1 GLU 75 HG3 -0.03 0.03 0.00 -0.04 2.34 2.30 3mn1A1 ARG 76 H -0.01 0.49 -0.21 -0.55 8.46 8.18 3mn1A1 ARG 76 HA -0.04 0.08 0.51 -0.75 4.34 4.14 3mn1A1 ARG 76 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 3mn1A1 ARG 76 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.76 3mn1A1 ARG 76 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 3mn1A1 ARG 76 HG3 0.00 0.50 0.16 -0.04 1.67 2.29 3mn1A1 ARG 76 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.09 3mn1A1 ARG 76 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 3mn1A1 ARG 77 H -0.07 0.61 -0.05 -0.55 8.46 8.41 3mn1A1 ARG 77 HA -0.21 0.01 0.42 -0.75 4.34 3.81 3mn1A1 ARG 77 HB2 -0.44 0.00 0.07 -0.04 1.90 1.49 3mn1A1 ARG 77 HB3 -0.33 0.00 0.15 -0.04 1.80 1.58 3mn1A1 ARG 77 HG2 -1.83 -0.09 -0.07 -0.04 1.67 -0.36 3mn1A1 ARG 77 HG3 -0.55 0.03 -0.22 -0.04 1.67 0.88 3mn1A1 ARG 77 HD2 -0.37 0.04 0.05 -0.04 3.22 2.89 3mn1A1 ARG 77 HD3 -0.70 -0.00 -0.03 -0.04 3.22 2.45 3mn1A1 ALA 78 H -0.11 0.76 -0.12 -0.55 8.40 8.38 3mn1A1 ALA 78 HA -0.13 -0.05 0.29 -0.75 4.34 3.69 3mn1A1 ALA 78 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.29 3mn1A1 LYS 79 H -0.07 0.50 -0.12 -0.55 8.42 8.18 3mn1A1 LYS 79 HA -0.06 0.12 0.42 -0.75 4.32 4.05 3mn1A1 LYS 79 HB2 -0.05 0.21 0.20 -0.04 1.87 2.19 3mn1A1 LYS 79 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.68 3mn1A1 LYS 79 HG2 -0.04 -0.04 -0.00 -0.04 1.46 1.34 3mn1A1 LYS 79 HG3 -0.04 0.02 0.03 -0.04 1.46 1.43 3mn1A1 LYS 79 HD2 -0.06 0.07 -0.01 -0.04 1.69 1.66 3mn1A1 LYS 79 HD3 -0.05 0.01 0.03 -0.04 1.68 1.62 3mn1A1 LYS 79 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 3mn1A1 LYS 79 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.92 3mn1A1 SER 80 H -0.08 0.44 -0.21 -0.55 8.46 8.07 3mn1A1 SER 80 HA -0.05 0.00 0.39 -0.75 4.49 4.07 3mn1A1 SER 80 HB2 -0.10 0.00 0.17 -0.04 3.95 3.98 3mn1A1 SER 80 HB3 -0.07 0.00 -0.01 -0.04 3.93 3.81 3mn1A1 LEU 81 H -0.10 0.42 -0.13 -0.55 8.37 8.02 3mn1A1 LEU 81 HA -0.07 0.04 0.39 -0.75 4.35 3.95 3mn1A1 LEU 81 HB2 -0.12 0.04 0.08 -0.04 1.64 1.60 3mn1A1 LEU 81 HB3 -0.10 -0.05 -0.00 -0.04 1.64 1.46 3mn1A1 LEU 81 HG -0.17 0.16 0.05 -0.04 1.64 1.64 3mn1A1 LEU 81 HD13 -0.22 -0.05 -0.08 -0.04 0.93 0.54 3mn1A1 LEU 81 HD23 -0.10 0.00 -0.00 -0.04 0.89 0.75 3mn1A1 GLY 82 H -0.06 0.33 -0.41 -0.55 8.43 7.75 3mn1A1 GLY 82 HA2 -0.04 0.07 0.24 -0.51 4.01 3.77 3mn1A1 GLY 82 HA3 -0.03 0.12 0.70 -0.51 4.01 4.30 3mn1A1 ILE 83 H -0.05 0.29 -0.04 -0.55 8.25 7.91 3mn1A1 ILE 83 HA 0.01 0.03 0.42 -0.75 4.18 3.88 3mn1A1 ILE 83 HB -0.04 -0.04 -0.01 -0.04 1.89 1.76 3mn1A1 ILE 83 HG12 0.02 0.03 -0.14 -0.04 1.49 1.37 3mn1A1 ILE 83 HG13 -0.06 0.02 -0.14 -0.04 1.21 0.99 3mn1A1 ILE 83 HG23 0.05 -0.03 -0.43 -0.04 0.93 0.48 3mn1A1 ILE 83 HD13 -0.11 -0.04 -0.12 -0.04 0.88 0.58 3mn1A1 GLU 84 H -0.02 0.19 0.26 -0.55 8.60 8.49 3mn1A1 GLU 84 HA -0.19 0.11 0.25 -0.75 4.29 3.71 3mn1A1 GLU 84 HB2 -0.11 0.04 0.19 -0.04 2.09 2.16 3mn1A1 GLU 84 HB3 -0.26 0.04 0.20 -0.04 1.99 1.92 3mn1A1 GLU 84 HG2 -0.23 0.01 0.03 -0.04 2.34 2.11 3mn1A1 GLU 84 HG3 -0.86 -0.03 -0.03 -0.04 2.34 1.37 3mn1A1 HIS 85 H 0.02 0.24 0.06 -0.55 8.41 8.19 3mn1A1 HIS 85 HA -0.15 0.21 1.00 -0.75 4.63 4.94 3mn1A1 HIS 85 HB2 0.16 -0.08 0.14 -0.04 3.26 3.45 3mn1A1 HIS 85 HB3 0.14 0.01 -0.04 -0.04 3.20 3.26 3mn1A1 HIS 85 HD2 0.08 0.06 -0.05 -0.04 6.97 7.01 3mn1A1 HIS 85 HE1 0.05 0.03 -0.06 -0.04 7.75 7.73 3mn1A1 LEU 86 H -0.34 0.30 0.13 -0.55 8.37 7.92 3mn1A1 LEU 86 HA -0.04 0.14 1.07 -0.75 4.35 4.77 3mn1A1 LEU 86 HB2 -0.07 0.02 -0.16 -0.04 1.64 1.40 3mn1A1 LEU 86 HB3 -0.14 0.06 0.06 -0.04 1.64 1.58 3mn1A1 LEU 86 HG -0.05 -0.03 -0.38 -0.04 1.64 1.15 3mn1A1 LEU 86 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.77 3mn1A1 LEU 86 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 3mn1A1 PHE 87 H 0.18 0.63 0.26 -0.55 8.34 8.86 3mn1A1 PHE 87 HA 0.05 0.17 0.89 -0.75 4.62 4.98 3mn1A1 PHE 87 HB2 0.07 -0.08 0.22 -0.04 3.15 3.31 3mn1A1 PHE 87 HB3 0.05 0.02 0.02 -0.04 3.06 3.12 3mn1A1 PHE 87 HD2 0.07 0.06 -0.07 -0.04 7.28 7.29 3mn1A1 PHE 87 HE2 0.06 0.02 -0.12 -0.04 7.38 7.30 3mn1A1 PHE 87 HZ 0.04 0.05 -0.09 -0.04 7.32 7.29 3mn1A1 GLN 88 H 0.10 0.23 0.10 -0.55 8.47 8.36 3mn1A1 GLN 88 HA 0.11 0.18 1.09 -0.75 4.36 4.98 3mn1A1 GLN 88 HB2 0.05 0.03 0.04 -0.04 2.15 2.23 3mn1A1 GLN 88 HB3 0.06 0.08 0.24 -0.04 2.02 2.36 3mn1A1 GLN 88 HG2 0.07 -0.00 -0.12 -0.04 2.40 2.30 3mn1A1 GLN 88 HG3 0.04 0.03 -0.19 -0.04 2.39 2.22 3mn1A1 GLN 88 HE21 0.02 0.07 0.03 -0.04 6.97 7.05 3mn1A1 GLN 88 HE22 0.01 0.12 -0.07 -0.04 7.69 7.72 3mn1A1 GLY 89 H 0.07 0.41 -0.12 -0.55 8.43 8.24 3mn1A1 GLY 89 HA2 0.06 0.09 0.02 -0.51 4.01 3.66 3mn1A1 GLY 89 HA3 0.06 0.05 0.35 -0.51 4.01 3.97 3mn1A1 ARG 90 H 0.08 0.57 -0.11 -0.55 8.46 8.45 3mn1A1 ARG 90 HA 0.05 0.16 0.92 -0.75 4.34 4.71 3mn1A1 ARG 90 HB2 0.09 0.00 -0.16 -0.04 1.90 1.79 3mn1A1 ARG 90 HB3 0.04 -0.05 -0.24 -0.04 1.80 1.51 3mn1A1 ARG 90 HG2 0.11 0.18 -0.50 -0.04 1.67 1.42 3mn1A1 ARG 90 HG3 0.10 -0.01 -0.17 -0.04 1.67 1.55 3mn1A1 ARG 90 HD2 0.05 0.11 -0.04 -0.04 3.22 3.30 3mn1A1 ARG 90 HD3 0.07 0.06 -0.11 -0.04 3.22 3.19 3mn1A1 GLU 91 H 0.03 0.24 0.09 -0.55 8.60 8.42 3mn1A1 GLU 91 HA 0.03 0.09 0.73 -0.75 4.29 4.39 3mn1A1 GLU 91 HB2 0.02 0.06 0.05 -0.04 2.09 2.17 3mn1A1 GLU 91 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 3mn1A1 GLU 91 HG2 0.04 -0.08 -0.12 -0.04 2.34 2.13 3mn1A1 GLU 91 HG3 0.03 0.10 0.01 -0.04 2.34 2.44 3mn1A1 ASP 92 H 0.01 0.10 -0.06 -0.55 8.40 7.90 3mn1A1 ASP 92 HA -0.01 0.16 0.68 -0.75 4.63 4.70 3mn1A1 ASP 92 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.75 3mn1A1 ASP 92 HB3 -0.00 0.09 0.10 -0.04 2.70 2.85 3mn1A1 LYS 93 H -0.01 0.52 -0.18 -0.55 8.42 8.19 3mn1A1 LYS 93 HA -0.00 0.07 0.10 -0.75 4.32 3.73 3mn1A1 LYS 93 HB2 -0.05 0.07 0.08 -0.04 1.87 1.93 3mn1A1 LYS 93 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.70 3mn1A1 LYS 93 HG2 0.05 0.08 -0.21 -0.04 1.46 1.34 3mn1A1 LYS 93 HG3 0.02 0.15 -0.02 -0.04 1.46 1.57 3mn1A1 LYS 93 HD2 0.10 -0.02 -0.09 -0.04 1.69 1.64 3mn1A1 LYS 93 HD3 0.17 0.06 -0.09 -0.04 1.68 1.78 3mn1A1 LYS 93 HE2 0.09 0.06 -0.06 -0.04 2.99 3.03 3mn1A1 LYS 93 HE3 0.07 -0.04 -0.07 -0.04 2.99 2.92 3mn1A1 LEU 94 H -0.05 0.13 -0.15 -0.55 8.37 7.76 3mn1A1 LEU 94 HA -0.05 0.10 0.32 -0.75 4.35 3.97 3mn1A1 LEU 94 HB2 -0.07 -0.02 -0.03 -0.04 1.64 1.48 3mn1A1 LEU 94 HB3 -0.03 -0.00 -0.03 -0.04 1.64 1.53 3mn1A1 LEU 94 HG 0.02 0.00 -0.16 -0.04 1.64 1.46 3mn1A1 LEU 94 HD13 -0.06 0.02 -0.10 -0.04 0.93 0.75 3mn1A1 LEU 94 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 3mn1A1 VAL 95 H -0.03 0.07 -0.33 -0.55 8.24 7.40 3mn1A1 VAL 95 HA -0.02 0.09 0.43 -0.75 4.13 3.88 3mn1A1 VAL 95 HB -0.02 0.06 0.09 -0.04 2.12 2.21 3mn1A1 VAL 95 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.75 3mn1A1 VAL 95 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 3mn1A1 VAL 96 H -0.07 0.37 -0.23 -0.55 8.24 7.76 3mn1A1 VAL 96 HA -0.21 0.05 0.34 -0.75 4.13 3.56 3mn1A1 VAL 96 HB -0.14 0.09 0.06 -0.04 2.12 2.09 3mn1A1 VAL 96 HG13 -0.74 -0.01 -0.19 -0.04 0.97 -0.01 3mn1A1 VAL 96 HG23 -0.08 0.02 -0.07 -0.04 0.95 0.78 3mn1A1 LEU 97 H -0.08 0.57 -0.12 -0.55 8.37 8.19 3mn1A1 LEU 97 HA -0.09 0.02 0.34 -0.75 4.35 3.87 3mn1A1 LEU 97 HB2 -0.01 -0.02 0.00 -0.04 1.64 1.57 3mn1A1 LEU 97 HB3 0.02 0.06 0.06 -0.04 1.64 1.74 3mn1A1 LEU 97 HG 0.10 0.01 -0.32 -0.04 1.64 1.39 3mn1A1 LEU 97 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 3mn1A1 LEU 97 HD23 0.10 -0.00 -0.13 -0.04 0.89 0.82 3mn1A1 ASP 98 H -0.02 0.57 -0.20 -0.55 8.40 8.21 3mn1A1 ASP 98 HA -0.03 0.03 0.33 -0.75 4.63 4.20 3mn1A1 ASP 98 HB2 -0.01 0.08 0.15 -0.04 2.71 2.89 3mn1A1 ASP 98 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.60 3mn1A1 LYS 99 H -0.07 0.46 -0.15 -0.55 8.42 8.10 3mn1A1 LYS 99 HA -0.04 0.03 0.44 -0.75 4.32 3.99 3mn1A1 LYS 99 HB2 -0.05 0.01 0.11 -0.04 1.87 1.89 3mn1A1 LYS 99 HB3 -0.11 0.10 0.11 -0.04 1.79 1.85 3mn1A1 LYS 99 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.22 3mn1A1 LYS 99 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 3mn1A1 LYS 99 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.60 3mn1A1 LYS 99 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3mn1A1 LYS 99 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3mn1A1 LYS 99 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 3mn1A1 LEU 100 H -0.13 0.45 -0.27 -0.55 8.37 7.87 3mn1A1 LEU 100 HA -0.04 0.03 0.45 -0.75 4.35 4.04 3mn1A1 LEU 100 HB2 -0.16 -0.02 0.04 -0.04 1.64 1.45 3mn1A1 LEU 100 HB3 -0.11 0.10 0.11 -0.04 1.64 1.71 3mn1A1 LEU 100 HG -0.11 0.02 -0.31 -0.04 1.64 1.21 3mn1A1 LEU 100 HD13 -0.28 -0.01 -0.03 -0.04 0.93 0.57 3mn1A1 LEU 100 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.75 3mn1A1 LEU 101 H -0.06 0.63 -0.08 -0.55 8.37 8.31 3mn1A1 LEU 101 HA -0.04 0.00 0.35 -0.75 4.35 3.90 3mn1A1 LEU 101 HB2 -0.10 0.05 0.06 -0.04 1.64 1.61 3mn1A1 LEU 101 HB3 -0.10 0.24 -0.04 -0.04 1.64 1.70 3mn1A1 LEU 101 HG -0.00 0.16 -0.08 -0.04 1.64 1.67 3mn1A1 LEU 101 HD13 -0.01 -0.03 -0.29 -0.04 0.93 0.56 3mn1A1 LEU 101 HD23 0.01 -0.02 -0.21 -0.04 0.89 0.63 3mn1A1 ALA 102 H -0.06 0.48 -0.24 -0.55 8.40 8.04 3mn1A1 ALA 102 HA -0.05 0.04 0.47 -0.75 4.34 4.04 3mn1A1 ALA 102 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 3mn1A1 GLU 103 H -0.03 0.42 -0.16 -0.55 8.60 8.29 3mn1A1 GLU 103 HA -0.00 0.01 0.45 -0.75 4.29 4.00 3mn1A1 GLU 103 HB2 -0.01 0.10 0.19 -0.04 2.09 2.33 3mn1A1 GLU 103 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 3mn1A1 GLU 103 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 3mn1A1 GLU 103 HG3 0.00 0.22 0.11 -0.04 2.34 2.63 3mn1A1 LEU 104 H -0.03 0.44 -0.21 -0.55 8.37 8.03 3mn1A1 LEU 104 HA 0.00 0.08 0.46 -0.75 4.35 4.14 3mn1A1 LEU 104 HB2 -0.03 -0.04 0.02 -0.04 1.64 1.55 3mn1A1 LEU 104 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.62 3mn1A1 LEU 104 HG -0.11 0.21 0.01 -0.04 1.64 1.71 3mn1A1 LEU 104 HD13 -0.13 -0.03 -0.11 -0.04 0.93 0.62 3mn1A1 LEU 104 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 3mn1A1 GLN 105 H -0.02 0.29 -0.46 -0.55 8.47 7.73 3mn1A1 GLN 105 HA -0.03 0.00 0.30 -0.75 4.36 3.89 3mn1A1 GLN 105 HB2 -0.00 0.23 0.16 -0.04 2.15 2.49 3mn1A1 GLN 105 HB3 -0.01 -0.11 0.20 -0.04 2.02 2.06 3mn1A1 GLN 105 HG2 -0.01 0.14 -0.30 -0.04 2.40 2.20 3mn1A1 GLN 105 HG3 -0.00 -0.03 -0.13 -0.04 2.39 2.18 3mn1A1 GLN 105 HE21 -0.01 -0.11 0.02 -0.04 6.97 6.83 3mn1A1 GLN 105 HE22 -0.01 0.22 0.04 -0.04 7.69 7.90 3mn1A1 LEU 106 H -0.04 0.39 -0.01 -0.55 8.37 8.17 3mn1A1 LEU 106 HA -0.02 0.19 0.93 -0.75 4.35 4.70 3mn1A1 LEU 106 HB2 -0.02 -0.10 -0.06 -0.04 1.64 1.42 3mn1A1 LEU 106 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.60 3mn1A1 LEU 106 HG -0.00 0.12 -0.37 -0.04 1.64 1.34 3mn1A1 LEU 106 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.76 3mn1A1 LEU 106 HD23 0.01 0.04 -0.02 -0.04 0.89 0.87 3mn1A1 GLY 107 H -0.02 0.15 0.13 -0.55 8.43 8.14 3mn1A1 GLY 107 HA2 -0.15 0.21 0.81 -0.51 4.01 4.36 3mn1A1 GLY 107 HA3 -0.05 0.02 0.33 -0.51 4.01 3.80 3mn1A1 TYR 108 H -0.17 0.20 0.11 -0.55 8.29 7.87 3mn1A1 TYR 108 HA 0.01 0.06 0.35 -0.75 4.56 4.21 3mn1A1 TYR 108 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 3mn1A1 TYR 108 HB3 0.01 0.22 -0.06 -0.04 2.98 3.11 3mn1A1 TYR 108 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 3mn1A1 TYR 108 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.69 3mn1A1 GLU 109 H 0.09 0.07 -0.25 -0.55 8.60 7.97 3mn1A1 GLU 109 HA 0.06 0.11 0.40 -0.75 4.29 4.11 3mn1A1 GLU 109 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 3mn1A1 GLU 109 HB3 0.04 -0.00 0.08 -0.04 1.99 2.07 3mn1A1 GLU 109 HG2 0.02 0.10 -0.25 -0.04 2.34 2.17 3mn1A1 GLU 109 HG3 0.01 0.04 -0.04 -0.04 2.34 2.32 3mn1A1 GLN 110 H 0.05 0.33 -0.59 -0.55 8.47 7.72 3mn1A1 GLN 110 HA 0.02 0.26 0.44 -0.75 4.36 4.33 3mn1A1 GLN 110 HB2 0.02 0.10 0.10 -0.04 2.15 2.33 3mn1A1 GLN 110 HB3 0.02 -0.05 0.23 -0.04 2.02 2.17 3mn1A1 GLN 110 HG2 0.01 0.25 0.03 -0.04 2.40 2.65 3mn1A1 GLN 110 HG3 0.01 -0.18 -0.09 -0.04 2.39 2.10 3mn1A1 GLN 110 HE21 -0.00 0.03 0.06 -0.04 6.97 7.03 3mn1A1 GLN 110 HE22 0.00 0.10 0.05 -0.04 7.69 7.81 3mn1A1 VAL 111 H 0.08 0.38 -0.33 -0.55 8.24 7.83 3mn1A1 VAL 111 HA 0.07 0.30 1.08 -0.75 4.13 4.83 3mn1A1 VAL 111 HB 0.14 -0.02 0.11 -0.04 2.12 2.30 3mn1A1 VAL 111 HG13 0.13 -0.02 -0.20 -0.04 0.97 0.84 3mn1A1 VAL 111 HG23 0.09 0.01 -0.20 -0.04 0.95 0.81 3mn1A1 ALA 112 H 0.07 0.70 0.45 -0.55 8.40 9.07 3mn1A1 ALA 112 HA 0.15 0.25 0.96 -0.75 4.34 4.95 3mn1A1 ALA 112 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 3mn1A1 TYR 113 H 0.29 0.72 0.40 -0.55 8.29 9.16 3mn1A1 TYR 113 HA -0.06 0.25 0.94 -0.75 4.56 4.94 3mn1A1 TYR 113 HB2 0.01 0.05 -0.25 -0.04 3.06 2.82 3mn1A1 TYR 113 HB3 -0.02 -0.03 0.01 -0.04 2.98 2.91 3mn1A1 TYR 113 HD2 -0.04 0.03 -0.29 -0.04 7.15 6.81 3mn1A1 TYR 113 HE2 -0.01 -0.10 -0.15 -0.04 6.85 6.54 3mn1A1 LEU 114 H -0.90 0.55 0.32 -0.55 8.37 7.80 3mn1A1 LEU 114 HA -0.37 0.30 0.95 -0.75 4.35 4.47 3mn1A1 LEU 114 HB2 -2.26 0.06 -0.08 -0.04 1.64 -0.69 3mn1A1 LEU 114 HB3 -0.82 -0.04 0.18 -0.04 1.64 0.91 3mn1A1 LEU 114 HG -0.23 -0.05 -0.27 -0.04 1.64 1.05 3mn1A1 LEU 114 HD13 -0.24 0.03 -0.29 -0.04 0.93 0.39 3mn1A1 LEU 114 HD23 -0.14 -0.03 -0.21 -0.04 0.89 0.47 3mn1A1 GLY 115 H -0.02 0.70 0.32 -0.55 8.43 8.89 3mn1A1 GLY 115 HA2 0.03 0.07 0.93 -0.51 4.01 4.53 3mn1A1 GLY 115 HA3 0.22 0.04 0.29 -0.51 4.01 4.05 3mn1A1 ASP 116 H 0.07 -0.04 0.24 -0.55 8.40 8.12 3mn1A1 ASP 116 HA 0.03 0.17 0.97 -0.75 4.63 5.05 3mn1A1 ASP 116 HB2 0.02 0.08 0.08 -0.04 2.71 2.84 3mn1A1 ASP 116 HB3 0.02 -0.02 -0.40 -0.04 2.70 2.26 3mn1A1 ASP 117 H 0.06 0.02 0.26 -0.55 8.40 8.19 3mn1A1 ASP 117 HA 0.05 0.17 0.82 -0.75 4.63 4.92 3mn1A1 ASP 117 HB2 0.04 0.05 -0.17 -0.04 2.71 2.59 3mn1A1 ASP 117 HB3 0.04 -0.00 0.08 -0.04 2.70 2.77 3mn1A1 LEU 118 H 0.04 0.19 0.19 -0.55 8.37 8.24 3mn1A1 LEU 118 HA 0.06 0.08 0.29 -0.75 4.35 4.03 3mn1A1 LEU 118 HB2 0.01 0.03 0.15 -0.04 1.64 1.80 3mn1A1 LEU 118 HB3 0.02 0.08 0.03 -0.04 1.64 1.73 3mn1A1 LEU 118 HG 0.05 -0.12 0.15 -0.04 1.64 1.68 3mn1A1 LEU 118 HD13 -0.04 0.03 0.05 -0.04 0.93 0.92 3mn1A1 LEU 118 HD23 0.13 0.01 -0.03 -0.04 0.89 0.96 3mn1A1 PRO 119 HA -0.00 0.15 0.51 -0.51 4.44 4.58 3mn1A1 PRO 119 HB2 0.04 -0.03 0.04 -0.04 2.28 2.28 3mn1A1 PRO 119 HB3 0.02 0.13 0.20 -0.04 2.02 2.33 3mn1A1 PRO 119 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 3mn1A1 PRO 119 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 3mn1A1 PRO 119 HD2 0.03 -0.02 -0.14 -0.04 3.68 3.52 3mn1A1 PRO 119 HD3 0.02 0.08 0.13 -0.04 3.65 3.85 3mn1A1 ASP 120 H 0.03 0.42 -0.29 -0.55 8.40 8.01 3mn1A1 ASP 120 HA -0.07 0.09 0.62 -0.75 4.63 4.52 3mn1A1 ASP 120 HB2 0.06 0.17 0.07 -0.04 2.71 2.98 3mn1A1 ASP 120 HB3 0.16 0.03 0.06 -0.04 2.70 2.91 3mn1A1 LEU 121 H -0.03 0.62 -0.21 -0.55 8.37 8.20 3mn1A1 LEU 121 HA -0.09 0.04 0.09 -0.75 4.35 3.64 3mn1A1 LEU 121 HB2 0.00 -0.11 0.05 -0.04 1.64 1.54 3mn1A1 LEU 121 HB3 -0.03 0.10 0.10 -0.04 1.64 1.77 3mn1A1 LEU 121 HG -0.13 0.03 -0.14 -0.04 1.64 1.36 3mn1A1 LEU 121 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 3mn1A1 LEU 121 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 3mn1A1 PRO 122 HA -0.11 0.14 0.35 -0.51 4.44 4.31 3mn1A1 PRO 122 HB2 -0.10 -0.08 -0.01 -0.04 2.28 2.05 3mn1A1 PRO 122 HB3 -0.08 0.07 0.06 -0.04 2.02 2.03 3mn1A1 PRO 122 HG2 -0.05 0.00 0.07 -0.04 2.03 2.01 3mn1A1 PRO 122 HG3 -0.05 0.07 0.04 -0.04 2.03 2.05 3mn1A1 PRO 122 HD2 -0.08 0.20 -0.17 -0.04 3.68 3.59 3mn1A1 PRO 122 HD3 -0.05 0.20 0.14 -0.04 3.65 3.90 3mn1A1 VAL 123 H -0.23 0.13 -0.43 -0.55 8.24 7.16 3mn1A1 VAL 123 HA -0.26 0.11 0.56 -0.75 4.13 3.79 3mn1A1 VAL 123 HB -0.75 0.07 0.02 -0.04 2.12 1.43 3mn1A1 VAL 123 HG13 -0.44 0.01 -0.24 -0.04 0.97 0.26 3mn1A1 VAL 123 HG23 -0.22 -0.02 -0.17 -0.04 0.95 0.51 3mn1A1 ILE 124 H -0.30 0.54 0.02 -0.55 8.25 7.96 3mn1A1 ILE 124 HA -0.13 -0.03 0.41 -0.75 4.18 3.67 3mn1A1 ILE 124 HB -0.12 0.00 -0.01 -0.04 1.89 1.72 3mn1A1 ILE 124 HG12 0.06 -0.01 -0.08 -0.04 1.49 1.41 3mn1A1 ILE 124 HG13 -0.11 -0.05 -0.05 -0.04 1.21 0.96 3mn1A1 ILE 124 HG23 -0.14 0.02 -0.30 -0.04 0.93 0.48 3mn1A1 ILE 124 HD13 0.05 -0.06 -0.24 -0.04 0.88 0.59 3mn1A1 ARG 125 H -0.17 0.43 -0.35 -0.55 8.46 7.82 3mn1A1 ARG 125 HA -0.16 0.16 0.41 -0.75 4.34 3.99 3mn1A1 ARG 125 HB2 -0.13 0.03 0.06 -0.04 1.90 1.81 3mn1A1 ARG 125 HB3 -0.09 -0.03 -0.00 -0.04 1.80 1.63 3mn1A1 ARG 125 HG2 -0.07 0.11 0.03 -0.04 1.67 1.70 3mn1A1 ARG 125 HG3 -0.12 -0.03 -0.02 -0.04 1.67 1.46 3mn1A1 ARG 125 HD2 -0.21 -0.05 -0.04 -0.04 3.22 2.88 3mn1A1 ARG 125 HD3 -0.12 -0.08 -0.09 -0.04 3.22 2.90 3mn1A1 ARG 126 H -0.21 0.21 -0.39 -0.55 8.46 7.51 3mn1A1 ARG 126 HA -0.18 0.16 0.71 -0.75 4.34 4.28 3mn1A1 ARG 126 HB2 -0.54 0.02 0.12 -0.04 1.90 1.46 3mn1A1 ARG 126 HB3 -1.12 -0.10 -0.00 -0.04 1.80 0.54 3mn1A1 ARG 126 HG2 -0.23 -0.01 -0.04 -0.04 1.67 1.34 3mn1A1 ARG 126 HG3 -0.21 0.03 -0.07 -0.04 1.67 1.37 3mn1A1 ARG 126 HD2 -0.25 0.03 -0.01 -0.04 3.22 2.95 3mn1A1 ARG 126 HD3 -0.40 -0.06 -0.02 -0.04 3.22 2.69 3mn1A1 VAL 127 H -0.13 0.32 -0.03 -0.55 8.24 7.85 3mn1A1 VAL 127 HA 0.04 0.02 0.40 -0.75 4.13 3.84 3mn1A1 VAL 127 HB 0.10 0.22 -0.01 -0.04 2.12 2.39 3mn1A1 VAL 127 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 3mn1A1 VAL 127 HG23 0.07 -0.01 -0.27 -0.04 0.95 0.70 3mn1A1 GLY 128 H 0.09 0.45 0.29 -0.55 8.43 8.72 3mn1A1 GLY 128 HA2 0.01 0.01 0.42 -0.51 4.01 3.95 3mn1A1 GLY 128 HA3 0.03 0.15 0.41 -0.51 4.01 4.09 3mn1A1 LEU 129 H 0.11 0.40 -0.01 -0.55 8.37 8.33 3mn1A1 LEU 129 HA 0.13 0.15 0.76 -0.75 4.35 4.63 3mn1A1 LEU 129 HB2 0.02 0.21 -0.24 -0.04 1.64 1.59 3mn1A1 LEU 129 HB3 0.07 -0.10 0.16 -0.04 1.64 1.74 3mn1A1 LEU 129 HG 0.18 -0.13 -0.16 -0.04 1.64 1.48 3mn1A1 LEU 129 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 3mn1A1 LEU 129 HD23 -0.10 -0.00 -0.13 -0.04 0.89 0.61 3mn1A1 GLY 130 H 0.86 0.29 -0.02 -0.55 8.43 9.02 3mn1A1 GLY 130 HA2 0.16 0.06 0.95 -0.51 4.01 4.66 3mn1A1 GLY 130 HA3 -0.02 0.26 0.41 -0.51 4.01 4.15 3mn1A1 MET 131 H 0.12 0.79 0.43 -0.55 8.47 9.26 3mn1A1 MET 131 HA 0.07 0.29 1.05 -0.75 4.52 5.17 3mn1A1 MET 131 HB2 0.14 0.01 0.01 -0.04 2.15 2.27 3mn1A1 MET 131 HB3 0.10 -0.07 -0.08 -0.04 2.03 1.94 3mn1A1 MET 131 HG2 0.16 0.04 -0.26 -0.04 2.63 2.53 3mn1A1 MET 131 HG3 0.26 0.02 -0.41 -0.04 2.56 2.39 3mn1A1 MET 131 HE3 0.12 -0.01 -0.40 -0.04 2.10 1.77 3mn1A1 ALA 132 H 0.02 0.59 0.41 -0.55 8.40 8.88 3mn1A1 ALA 132 HA -0.01 0.14 0.96 -0.75 4.34 4.68 3mn1A1 ALA 132 HB3 0.01 0.01 -0.10 -0.04 1.41 1.30 3mn1A1 VAL 133 H -0.00 0.40 0.28 -0.55 8.24 8.37 3mn1A1 VAL 133 HA 0.01 0.06 0.59 -0.75 4.13 4.03 3mn1A1 VAL 133 HB 0.01 -0.13 0.09 -0.04 2.12 2.05 3mn1A1 VAL 133 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.91 3mn1A1 VAL 133 HG23 0.01 0.08 0.04 -0.04 0.95 1.03 3mn1A1 ALA 134 H 0.02 0.39 0.17 -0.55 8.40 8.44 3mn1A1 ALA 134 HA 0.02 0.13 0.16 -0.75 4.34 3.90 3mn1A1 ALA 134 HB3 0.02 0.01 -0.19 -0.04 1.41 1.21 3mn1A1 ASN 135 H 0.02 -0.13 -0.18 -0.55 8.53 7.69 3mn1A1 ASN 135 HA 0.02 0.32 0.89 -0.75 4.76 5.23 3mn1A1 ASN 135 HB2 0.01 0.04 0.19 -0.04 2.88 3.08 3mn1A1 ASN 135 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 3mn1A1 ASN 135 HD21 0.01 0.04 0.06 -0.04 7.03 7.09 3mn1A1 ASN 135 HD22 0.01 0.06 0.06 -0.04 7.74 7.83 3mn1A1 ALA 136 H 0.02 0.48 -0.35 -0.55 8.40 8.00 3mn1A1 ALA 136 HA 0.02 0.07 0.70 -0.75 4.34 4.37 3mn1A1 ALA 136 HB3 0.02 -0.04 0.09 -0.04 1.41 1.44 3mn1A1 ALA 137 H 0.04 0.42 0.33 -0.55 8.40 8.64 3mn1A1 ALA 137 HA 0.04 0.11 0.50 -0.75 4.34 4.23 3mn1A1 ALA 137 HB3 0.07 -0.02 0.19 -0.04 1.41 1.60 3mn1A1 SER 138 H 0.06 0.17 0.20 -0.55 8.46 8.35 3mn1A1 SER 138 HA 0.04 0.17 0.22 -0.75 4.49 4.17 3mn1A1 SER 138 HB2 0.05 0.06 0.06 -0.04 3.95 4.08 3mn1A1 SER 138 HB3 0.04 0.08 0.14 -0.04 3.93 4.15 3mn1A1 PHE 139 H 0.22 0.02 -0.28 -0.55 8.34 7.75 3mn1A1 PHE 139 HA 0.09 0.15 0.42 -0.75 4.62 4.53 3mn1A1 PHE 139 HB2 0.03 0.01 0.05 -0.04 3.15 3.20 3mn1A1 PHE 139 HB3 0.02 -0.08 -0.04 -0.04 3.06 2.91 3mn1A1 PHE 139 HD2 0.01 -0.04 -0.10 -0.04 7.28 7.12 3mn1A1 PHE 139 HE2 -0.05 0.02 -0.04 -0.04 7.38 7.27 3mn1A1 PHE 139 HZ -0.13 0.04 -0.03 -0.04 7.32 7.16 3mn1A1 VAL 140 H 0.14 0.18 -0.35 -0.55 8.24 7.65 3mn1A1 VAL 140 HA -0.01 0.11 0.44 -0.75 4.13 3.92 3mn1A1 VAL 140 HB 0.05 0.13 -0.12 -0.04 2.12 2.14 3mn1A1 VAL 140 HG13 0.02 -0.02 -0.33 -0.04 0.97 0.60 3mn1A1 VAL 140 HG23 0.09 -0.07 -0.33 -0.04 0.95 0.59 3mn1A1 ARG 141 H 0.03 0.43 -0.23 -0.55 8.46 8.13 3mn1A1 ARG 141 HA -0.01 -0.02 0.21 -0.75 4.34 3.77 3mn1A1 ARG 141 HB2 0.01 0.07 0.04 -0.04 1.90 1.98 3mn1A1 ARG 141 HB3 -0.00 0.00 -0.08 -0.04 1.80 1.68 3mn1A1 ARG 141 HG2 0.01 -0.08 -0.12 -0.04 1.67 1.44 3mn1A1 ARG 141 HG3 0.02 0.04 -0.29 -0.04 1.67 1.40 3mn1A1 ARG 141 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 3mn1A1 ARG 141 HD3 0.02 0.11 -0.08 -0.04 3.22 3.22 3mn1A1 GLU 142 H -0.05 0.36 -0.37 -0.55 8.60 8.00 3mn1A1 GLU 142 HA -0.12 0.06 0.34 -0.75 4.29 3.82 3mn1A1 GLU 142 HB2 -0.20 -0.03 0.07 -0.04 2.09 1.89 3mn1A1 GLU 142 HB3 -0.08 0.01 0.07 -0.04 1.99 1.96 3mn1A1 GLU 142 HG2 -0.20 0.22 0.09 -0.04 2.34 2.41 3mn1A1 GLU 142 HG3 -0.77 0.02 -0.22 -0.04 2.34 1.33 3mn1A1 HIS 143 H -0.07 0.26 -0.50 -0.55 8.41 7.55 3mn1A1 HIS 143 HA -0.16 0.20 0.79 -0.75 4.63 4.70 3mn1A1 HIS 143 HB2 -0.28 -0.01 0.03 -0.04 3.26 2.97 3mn1A1 HIS 143 HB3 -0.20 -0.03 0.10 -0.04 3.20 3.02 3mn1A1 HIS 143 HD2 -0.15 0.02 -0.02 -0.04 6.97 6.77 3mn1A1 HIS 143 HE1 -0.83 -0.08 -0.04 -0.04 7.75 6.76 3mn1A1 ALA 144 H -0.07 0.29 -0.39 -0.55 8.40 7.67 3mn1A1 ALA 144 HA -0.19 0.13 0.67 -0.75 4.34 4.20 3mn1A1 ALA 144 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.27 3mn1A1 HIS 145 H -0.22 0.55 0.31 -0.55 8.41 8.51 3mn1A1 HIS 145 HA -0.00 0.09 0.46 -0.75 4.63 4.42 3mn1A1 HIS 145 HB2 0.03 -0.03 0.09 -0.04 3.26 3.31 3mn1A1 HIS 145 HB3 0.01 -0.06 0.08 -0.04 3.20 3.19 3mn1A1 HIS 145 HD2 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3mn1A1 HIS 145 HE1 -0.01 0.46 -0.10 -0.04 7.75 8.06 3mn1A1 GLY 146 H 0.06 0.25 -0.08 -0.55 8.43 8.11 3mn1A1 GLY 146 HA2 0.05 0.13 0.60 -0.51 4.01 4.29 3mn1A1 GLY 146 HA3 0.08 -0.01 0.13 -0.51 4.01 3.71 3mn1A1 ILE 147 H 0.04 0.24 0.14 -0.55 8.25 8.12 3mn1A1 ILE 147 HA 0.04 0.00 1.03 -0.75 4.18 4.49 3mn1A1 ILE 147 HB 0.02 0.00 -0.07 -0.04 1.89 1.80 3mn1A1 ILE 147 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 3mn1A1 ILE 147 HG13 0.03 -0.03 -0.14 -0.04 1.21 1.02 3mn1A1 ILE 147 HG23 0.01 0.00 -0.18 -0.04 0.93 0.72 3mn1A1 ILE 147 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 3mn1A1 THR 148 H 0.04 0.48 0.22 -0.55 8.28 8.47 3mn1A1 THR 148 HA 0.06 0.11 0.61 -0.75 4.39 4.42 3mn1A1 THR 148 HB 0.07 -0.17 0.13 -0.04 4.32 4.30 3mn1A1 THR 148 HG23 0.10 0.04 -0.07 -0.04 1.22 1.26 3mn1A1 ARG 149 H 0.04 0.08 0.16 -0.55 8.46 8.19 3mn1A1 ARG 149 HA 0.03 0.19 0.62 -0.75 4.34 4.43 3mn1A1 ARG 149 HB2 0.03 0.07 0.10 -0.04 1.90 2.06 3mn1A1 ARG 149 HB3 0.03 -0.10 0.14 -0.04 1.80 1.83 3mn1A1 ARG 149 HG2 0.02 -0.02 -0.31 -0.04 1.67 1.32 3mn1A1 ARG 149 HG3 0.02 0.06 0.02 -0.04 1.67 1.73 3mn1A1 ARG 149 HD2 0.02 0.02 -0.00 -0.04 3.22 3.22 3mn1A1 ARG 149 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 3mn1A1 ALA 150 H 0.04 -0.03 -0.05 -0.55 8.40 7.82 3mn1A1 ALA 150 HA 0.02 0.17 0.48 -0.75 4.34 4.26 3mn1A1 ALA 150 HB3 0.03 0.01 -0.20 -0.04 1.41 1.21 3mn1A1 GLN 151 H 0.02 0.19 0.10 -0.55 8.47 8.23 3mn1A1 GLN 151 HA 0.02 -0.04 0.64 -0.75 4.36 4.23 3mn1A1 GLN 151 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 3mn1A1 GLN 151 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 3mn1A1 GLN 151 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 3mn1A1 GLN 151 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 3mn1A1 GLN 151 HE21 0.01 0.03 -0.00 -0.04 6.97 6.96 3mn1A1 GLN 151 HE22 0.01 0.05 -0.03 -0.04 7.69 7.68 3mn1A1 GLY 152 H 0.01 0.13 0.13 -0.55 8.43 8.15 3mn1A1 GLY 152 HA2 0.02 -0.05 0.46 -0.51 4.01 3.93 3mn1A1 GLY 152 HA3 0.01 0.47 0.26 -0.51 4.01 4.25 3mn1A1 GLY 153 H 0.02 0.38 -0.01 -0.55 8.43 8.28 3mn1A1 GLY 153 HA2 0.03 0.08 -0.12 -0.51 4.01 3.49 3mn1A1 GLY 153 HA3 0.01 -0.00 -0.20 -0.51 4.01 3.31 3mn1A1 GLU 154 H 0.02 0.40 -0.51 -0.55 8.60 7.96 3mn1A1 GLU 154 HA 0.02 0.21 0.81 -0.75 4.29 4.57 3mn1A1 GLU 154 HB2 0.02 -0.05 0.02 -0.04 2.09 2.03 3mn1A1 GLU 154 HB3 0.01 0.03 0.15 -0.04 1.99 2.15 3mn1A1 GLU 154 HG2 0.01 0.06 -0.15 -0.04 2.34 2.22 3mn1A1 GLU 154 HG3 0.01 0.08 -0.47 -0.04 2.34 1.92 3mn1A1 GLY 155 H 0.03 0.04 -0.12 -0.55 8.43 7.83 3mn1A1 GLY 155 HA2 0.03 -0.09 0.23 -0.51 4.01 3.67 3mn1A1 GLY 155 HA3 0.03 0.33 0.68 -0.51 4.01 4.54 3mn1A1 ALA 156 H 0.04 0.15 -0.11 -0.55 8.40 7.93 3mn1A1 ALA 156 HA 0.06 0.10 0.49 -0.75 4.34 4.24 3mn1A1 ALA 156 HB3 0.03 0.06 -0.23 -0.04 1.41 1.24 3mn1A1 ALA 157 H 0.06 0.03 -0.08 -0.55 8.40 7.86 3mn1A1 ALA 157 HA 0.28 0.16 0.37 -0.75 4.34 4.40 3mn1A1 ALA 157 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 3mn1A1 ARG 158 H 0.07 -0.09 -0.31 -0.55 8.46 7.57 3mn1A1 ARG 158 HA 0.08 0.09 0.42 -0.75 4.34 4.17 3mn1A1 ARG 158 HB2 0.03 -0.05 -0.29 -0.04 1.90 1.55 3mn1A1 ARG 158 HB3 0.05 0.07 -0.00 -0.04 1.80 1.87 3mn1A1 ARG 158 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.57 3mn1A1 ARG 158 HG3 0.05 0.04 -0.34 -0.04 1.67 1.38 3mn1A1 ARG 158 HD2 0.04 -0.06 0.08 -0.04 3.22 3.24 3mn1A1 ARG 158 HD3 0.02 0.11 0.09 -0.04 3.22 3.40 3mn1A1 GLU 159 H 0.10 0.40 -0.30 -0.55 8.60 8.26 3mn1A1 GLU 159 HA 0.08 0.06 0.42 -0.75 4.29 4.09 3mn1A1 GLU 159 HB2 0.07 0.06 0.15 -0.04 2.09 2.33 3mn1A1 GLU 159 HB3 0.11 0.08 0.16 -0.04 1.99 2.30 3mn1A1 GLU 159 HG2 0.09 0.07 -0.19 -0.04 2.34 2.27 3mn1A1 GLU 159 HG3 0.06 0.00 0.03 -0.04 2.34 2.40 3mn1A1 PHE 160 H 0.28 0.50 -0.16 -0.55 8.34 8.41 3mn1A1 PHE 160 HA 0.04 0.03 0.39 -0.75 4.62 4.33 3mn1A1 PHE 160 HB2 0.07 -0.03 0.04 -0.04 3.15 3.19 3mn1A1 PHE 160 HB3 0.15 0.10 0.13 -0.04 3.06 3.40 3mn1A1 PHE 160 HD2 0.07 -0.01 -0.14 -0.04 7.28 7.16 3mn1A1 PHE 160 HE2 -0.39 0.05 -0.20 -0.04 7.38 6.80 3mn1A1 PHE 160 HZ -0.20 -0.03 -0.45 -0.04 7.32 6.60 3mn1A1 CYS 161 H 0.25 0.53 -0.21 -0.55 8.50 8.53 3mn1A1 CYS 161 HA -0.04 0.07 0.35 -0.75 4.58 4.21 3mn1A1 CYS 161 HB2 0.10 0.03 0.09 -0.04 2.97 3.15 3mn1A1 CYS 161 HB3 0.06 0.11 -0.08 -0.04 2.97 3.02 3mn1A1 GLU 162 H 0.05 0.47 -0.20 -0.55 8.60 8.37 3mn1A1 GLU 162 HA -0.02 0.03 0.45 -0.75 4.29 4.00 3mn1A1 GLU 162 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 3mn1A1 GLU 162 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 3mn1A1 GLU 162 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 3mn1A1 GLU 162 HG3 0.04 0.18 0.06 -0.04 2.34 2.58 3mn1A1 LEU 163 H -0.00 0.51 -0.21 -0.55 8.37 8.12 3mn1A1 LEU 163 HA -0.01 -0.00 0.43 -0.75 4.35 4.01 3mn1A1 LEU 163 HB2 -0.05 0.14 0.12 -0.04 1.64 1.81 3mn1A1 LEU 163 HB3 -0.03 0.02 -0.10 -0.04 1.64 1.49 3mn1A1 LEU 163 HG 0.04 -0.01 -0.06 -0.04 1.64 1.57 3mn1A1 LEU 163 HD13 0.10 -0.04 -0.17 -0.04 0.93 0.78 3mn1A1 LEU 163 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 3mn1A1 ILE 164 H -0.17 0.45 -0.21 -0.55 8.25 7.78 3mn1A1 ILE 164 HA -0.11 0.09 0.42 -0.75 4.18 3.82 3mn1A1 ILE 164 HB -0.18 0.06 0.11 -0.04 1.89 1.83 3mn1A1 ILE 164 HG12 -0.25 0.06 -0.03 -0.04 1.49 1.23 3mn1A1 ILE 164 HG13 -0.43 -0.04 -0.01 -0.04 1.21 0.69 3mn1A1 ILE 164 HG23 -0.10 0.03 -0.15 -0.04 0.93 0.67 3mn1A1 ILE 164 HD13 -0.66 -0.03 -0.12 -0.04 0.88 0.03 3mn1A1 LEU 165 H -0.06 0.47 -0.15 -0.55 8.37 8.08 3mn1A1 LEU 165 HA -0.04 0.15 0.27 -0.75 4.35 3.98 3mn1A1 LEU 165 HB2 -0.05 0.01 0.13 -0.04 1.64 1.69 3mn1A1 LEU 165 HB3 -0.06 -0.13 -0.19 -0.04 1.64 1.22 3mn1A1 LEU 165 HG -0.03 0.10 -0.03 -0.04 1.64 1.63 3mn1A1 LEU 165 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.60 3mn1A1 LEU 165 HD23 -0.02 0.05 -0.16 -0.04 0.89 0.72 3mn1A1 SER 166 H -0.04 0.67 -0.18 -0.55 8.46 8.37 3mn1A1 SER 166 HA -0.02 0.00 0.44 -0.75 4.49 4.16 3mn1A1 SER 166 HB2 -0.01 0.00 0.12 -0.04 3.95 4.02 3mn1A1 SER 166 HB3 -0.01 0.00 0.19 -0.04 3.93 4.07 3mn1A1 ALA 167 H -0.03 0.66 -0.04 -0.55 8.40 8.44 3mn1A1 ALA 167 HA -0.02 -0.01 0.47 -0.75 4.34 4.03 3mn1A1 ALA 167 HB3 -0.03 0.06 0.08 -0.04 1.41 1.47 3mn1A1 GLN 168 H -0.03 0.27 -0.54 -0.55 8.47 7.62 3mn1A1 GLN 168 HA -0.02 0.16 0.60 -0.75 4.36 4.35 3mn1A1 GLN 168 HB2 -0.03 -0.08 0.07 -0.04 2.15 2.08 3mn1A1 GLN 168 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.09 3mn1A1 GLN 168 HG2 -0.03 0.05 -0.12 -0.04 2.40 2.26 3mn1A1 GLN 168 HG3 -0.04 0.21 0.01 -0.04 2.39 2.53 3mn1A1 GLN 168 HE21 -0.02 0.41 0.04 -0.04 6.97 7.36 3mn1A1 GLN 168 HE22 -0.03 0.18 0.01 -0.04 7.69 7.82 3mn1A1 GLY 169 H -0.02 0.43 -0.38 -0.55 8.43 7.92 3mn1A1 GLY 169 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.81 3mn1A1 GLY 169 HA3 -0.01 0.09 0.51 -0.51 4.01 4.09 3mn1A1 ASN 170 H -0.02 0.72 0.04 -0.55 8.53 8.73 3mn1A1 ASN 170 HA -0.01 0.21 0.90 -0.75 4.76 5.10 3mn1A1 ASN 170 HB2 -0.02 0.03 0.01 -0.04 2.88 2.86 3mn1A1 ASN 170 HB3 -0.02 -0.07 0.07 -0.04 2.79 2.74 3mn1A1 ASN 170 HD21 -0.01 0.09 0.01 -0.04 7.03 7.08 3mn1A1 ASN 170 HD22 -0.02 -0.06 -0.02 -0.04 7.74 7.60 3mn1A1 LEU 171 H -0.04 0.18 -0.17 -0.55 8.37 7.80 3mn1A1 LEU 171 HA -0.14 0.12 0.44 -0.75 4.35 4.01 3mn1A1 LEU 171 HB2 -0.08 -0.04 -0.11 -0.04 1.64 1.37 3mn1A1 LEU 171 HB3 -0.05 0.04 -0.02 -0.04 1.64 1.57 3mn1A1 LEU 171 HG -0.47 0.01 -0.16 -0.04 1.64 0.99 3mn1A1 LEU 171 HD13 -0.30 -0.01 0.03 -0.04 0.93 0.61 3mn1A1 LEU 171 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 3mn1A1 GLU 172 H 0.00 0.17 -0.18 -0.55 8.60 8.04 3mn1A1 GLU 172 HA 0.19 0.07 0.35 -0.75 4.29 4.15 3mn1A1 GLU 172 HB2 0.05 0.01 0.05 -0.04 2.09 2.17 3mn1A1 GLU 172 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 3mn1A1 GLU 172 HG2 0.07 -0.01 -0.09 -0.04 2.34 2.27 3mn1A1 GLU 172 HG3 0.04 -0.01 0.01 -0.04 2.34 2.35 3mn1A1 ALA 173 H 0.02 0.17 -0.32 -0.55 8.40 7.72 3mn1A1 ALA 173 HA 0.05 0.04 0.39 -0.75 4.34 4.07 3mn1A1 ALA 173 HB3 0.01 0.06 0.05 -0.04 1.41 1.48 3mn1A1 ALA 174 H -0.02 0.37 -0.24 -0.55 8.40 7.97 3mn1A1 ALA 174 HA 0.04 0.07 0.46 -0.75 4.34 4.15 3mn1A1 ALA 174 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 3mn1A1 HIS 175 H 0.03 0.53 -0.23 -0.55 8.41 8.18 3mn1A1 HIS 175 HA 0.13 0.03 0.43 -0.75 4.63 4.47 3mn1A1 HIS 175 HB2 0.06 0.14 0.15 -0.04 3.26 3.57 3mn1A1 HIS 175 HB3 -0.17 -0.06 -0.02 -0.04 3.20 2.91 3mn1A1 HIS 175 HD2 0.02 -0.01 -0.08 -0.04 6.97 6.86 3mn1A1 HIS 175 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 3mn1A1 SER 176 H 0.17 0.48 -0.16 -0.55 8.46 8.41 3mn1A1 SER 176 HA 0.13 0.00 0.44 -0.75 4.49 4.31 3mn1A1 SER 176 HB2 0.09 0.00 0.10 -0.04 3.95 4.10 3mn1A1 SER 176 HB3 0.09 0.00 0.11 -0.04 3.93 4.09 3mn1A1 VAL 177 H 0.02 0.39 -0.47 -0.55 8.24 7.63 3mn1A1 VAL 177 HA -0.12 0.04 0.48 -0.75 4.13 3.77 3mn1A1 VAL 177 HB -0.36 0.17 0.07 -0.04 2.12 1.95 3mn1A1 VAL 177 HG13 -0.59 -0.03 -0.07 -0.04 0.97 0.24 3mn1A1 VAL 177 HG23 -0.08 0.03 0.06 -0.04 0.95 0.92 3mn1A1 TYR 178 H 0.10 0.43 -0.33 -0.55 8.29 7.94 3mn1A1 TYR 178 HA 0.00 0.17 0.79 -0.75 4.56 4.77 3mn1A1 TYR 178 HB2 -0.01 0.11 0.06 -0.04 3.06 3.18 3mn1A1 TYR 178 HB3 -0.02 -0.07 0.06 -0.04 2.98 2.91 3mn1A1 TYR 178 HD2 0.03 0.07 0.02 -0.04 7.15 7.23 3mn1A1 TYR 178 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 3mn1A1 LEU 179 H 0.07 0.22 -0.04 -0.55 8.37 8.07 3mn1A1 LEU 179 HA 0.03 0.17 0.99 -0.75 4.35 4.78 3mn1A1 LEU 179 HB2 -0.07 -0.00 -0.09 -0.04 1.64 1.44 3mn1A1 LEU 179 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.52 3mn1A1 LEU 179 HG 0.04 0.09 -0.44 -0.04 1.64 1.28 3mn1A1 LEU 179 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3mn1A1 LEU 179 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.62 3mn1A1 GLU 180 H 0.03 0.16 0.03 -0.55 8.60 8.27 3mn1A1 GLU 180 HA 0.03 0.07 0.47 -0.75 4.29 4.11 3mn1A1 GLU 180 HB2 0.02 -0.00 0.08 -0.04 2.09 2.14 3mn1A1 GLU 180 HB3 0.02 0.01 0.03 -0.04 1.99 2.00 3mn1A1 GLU 180 HG2 0.01 0.06 -0.03 -0.04 2.34 2.33 3mn1A1 GLU 180 HG3 0.02 -0.00 0.03 -0.04 2.34 2.34 3mn1A1 GLY 181 H 0.04 0.14 0.20 -0.55 8.43 8.27 3mn1A1 GLY 181 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 3mn1A1 GLY 181 HA3 0.03 0.08 0.45 -0.51 4.01 4.06 3mn1A1 HIS 182 H 0.14 0.23 -0.12 -0.55 8.41 8.11 3mn1A1 HIS 182 HA 0.02 0.13 0.11 -0.75 4.63 4.14 3mn1A1 HIS 182 HB2 0.04 0.07 -0.07 -0.04 3.26 3.26 3mn1A1 HIS 182 HB3 0.04 -0.02 0.06 -0.04 3.20 3.23 3mn1A1 HIS 182 HD2 0.09 0.06 -0.00 -0.04 6.97 7.08 3mn1A1 HIS 182 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.71