============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 9 0.840 -1.455 -19.195 0.392 -99.200 -91.000 PHE 13 1.000 2.187 -14.823 -1.883 -99.200 -91.000 TYR 21 0.840 5.236 -9.432 -16.028 -99.200 -91.000 TYR 30 0.840 11.450 -12.450 -33.034 -99.200 -91.000 TYR 35 0.840 8.649 -4.117 -32.175 -99.200 -91.000 PHE 43 1.000 2.927 -16.381 -7.499 -99.200 -91.000 PHE 50 1.000 13.825 -19.065 -3.002 -99.200 -91.000 TYR 52 0.840 6.642 -18.991 4.221 -99.200 -91.000 TYR 57 0.840 9.835 -24.440 -9.040 -99.200 -91.000 TYR 77 0.840 7.259 -19.656 -9.421 -99.200 -91.000 TYR 80 0.840 9.573 -14.354 -18.092 -99.200 -91.000 HIS 84 0.900 6.408 -23.260 -18.024 -99.200 -91.000 TYR 95 0.840 -10.311 -21.473 -6.632 -99.200 -91.000 HIS 108 0.900 -8.911 -12.237 -26.509 -99.200 -91.000 TYR 113 0.840 2.493 -15.409 -30.055 -99.200 -91.000 PHE 123 1.000 3.022 -9.102 -33.203 -99.200 -91.000 TYR 148 0.840 -3.895 -0.472 -32.643 -99.200 -91.000 PHE 155 1.000 3.615 -4.104 -37.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mipA1 THR 6 HA 0.01 -0.00 0.17 -0.75 4.39 3.80 3mipA1 THR 6 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 3mipA1 THR 6 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 3mipA1 LEU 7 H 0.02 0.12 0.12 -0.55 8.37 8.09 3mipA1 LEU 7 HA 0.01 0.14 0.64 -0.75 4.35 4.38 3mipA1 LEU 7 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 3mipA1 LEU 7 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 3mipA1 LEU 7 HG 0.03 -0.12 -0.08 -0.04 1.64 1.42 3mipA1 LEU 7 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 3mipA1 LEU 7 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 3mipA1 GLN 8 H 0.00 0.11 0.20 -0.55 8.47 8.24 3mipA1 GLN 8 HA 0.02 0.26 0.71 -0.75 4.36 4.59 3mipA1 GLN 8 HB2 -0.02 -0.14 0.09 -0.04 2.15 2.05 3mipA1 GLN 8 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 3mipA1 GLN 8 HG2 -0.00 0.09 0.02 -0.04 2.40 2.47 3mipA1 GLN 8 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.37 3mipA1 GLN 8 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 3mipA1 GLN 8 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 3mipA1 PRO 9 HA 0.08 0.17 0.41 -0.51 4.44 4.58 3mipA1 PRO 9 HB2 -0.00 -0.05 0.16 -0.04 2.28 2.35 3mipA1 PRO 9 HB3 0.11 0.10 0.11 -0.04 2.02 2.29 3mipA1 PRO 9 HG2 0.04 0.05 0.12 -0.04 2.03 2.21 3mipA1 PRO 9 HG3 0.08 0.11 0.13 -0.04 2.03 2.32 3mipA1 PRO 9 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 3mipA1 PRO 9 HD3 0.04 0.25 0.27 -0.04 3.65 4.17 3mipA1 THR 10 H -0.05 0.17 -0.07 -0.55 8.28 7.78 3mipA1 THR 10 HA -0.18 0.10 0.38 -0.75 4.39 3.94 3mipA1 THR 10 HB -0.04 0.04 0.09 -0.04 4.32 4.37 3mipA1 THR 10 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 3mipA1 GLU 11 H -0.05 0.17 -0.40 -0.55 8.60 7.77 3mipA1 GLU 11 HA -0.02 0.14 0.86 -0.75 4.29 4.52 3mipA1 GLU 11 HB2 -0.01 0.07 0.08 -0.04 2.09 2.18 3mipA1 GLU 11 HB3 -0.03 0.05 0.07 -0.04 1.99 2.04 3mipA1 GLU 11 HG2 -0.06 0.03 -0.01 -0.04 2.34 2.26 3mipA1 GLU 11 HG3 -0.03 -0.13 0.01 -0.04 2.34 2.15 3mipA1 ALA 12 H -0.04 0.69 0.04 -0.55 8.40 8.54 3mipA1 ALA 12 HA 0.08 0.03 0.52 -0.75 4.34 4.22 3mipA1 ALA 12 HB3 0.14 0.08 0.05 -0.04 1.41 1.64 3mipA1 ALA 13 H -0.43 0.61 0.07 -0.55 8.40 8.09 3mipA1 ALA 13 HA -0.32 0.08 0.36 -0.75 4.34 3.71 3mipA1 ALA 13 HB3 -0.46 0.01 0.05 -0.04 1.41 0.97 3mipA1 TYR 14 H 0.05 0.22 -0.52 -0.55 8.29 7.49 3mipA1 TYR 14 HA -0.00 0.04 0.41 -0.75 4.56 4.24 3mipA1 TYR 14 HB2 -0.05 0.10 0.16 -0.04 3.06 3.23 3mipA1 TYR 14 HB3 -0.04 0.08 0.17 -0.04 2.98 3.15 3mipA1 TYR 14 HD2 -0.03 0.04 -0.17 -0.04 7.15 6.95 3mipA1 TYR 14 HE2 -0.22 0.00 -0.05 -0.04 6.85 6.53 3mipA1 ILE 15 H 0.22 0.59 -0.17 -0.55 8.25 8.34 3mipA1 ILE 15 HA 0.32 -0.02 0.30 -0.75 4.18 4.03 3mipA1 ILE 15 HB 0.17 0.12 0.11 -0.04 1.89 2.24 3mipA1 ILE 15 HG12 0.22 -0.11 0.02 -0.04 1.49 1.58 3mipA1 ILE 15 HG13 0.12 0.35 0.08 -0.04 1.21 1.72 3mipA1 ILE 15 HG23 0.28 -0.02 -0.17 -0.04 0.93 0.98 3mipA1 ILE 15 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 3mipA1 ALA 16 H 0.12 0.65 -0.31 -0.55 8.40 8.31 3mipA1 ALA 16 HA 0.11 -0.05 0.33 -0.75 4.34 3.98 3mipA1 ALA 16 HB3 0.15 0.04 -0.11 -0.04 1.41 1.45 3mipA1 GLY 17 H 0.01 0.58 -0.20 -0.55 8.43 8.27 3mipA1 GLY 17 HA2 -0.01 -0.03 0.45 -0.51 4.01 3.91 3mipA1 GLY 17 HA3 -0.07 0.05 0.37 -0.51 4.01 3.85 3mipA1 PHE 18 H -0.04 0.84 -0.03 -0.55 8.34 8.55 3mipA1 PHE 18 HA -0.12 -0.01 0.47 -0.75 4.62 4.20 3mipA1 PHE 18 HB2 -0.53 0.00 0.05 -0.04 3.15 2.63 3mipA1 PHE 18 HB3 -0.00 0.10 0.08 -0.04 3.06 3.19 3mipA1 PHE 18 HD2 0.07 0.02 -0.05 -0.04 7.28 7.29 3mipA1 PHE 18 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.35 3mipA1 PHE 18 HZ 0.09 0.01 -0.08 -0.04 7.32 7.31 3mipA1 LEU 19 H 0.17 0.77 -0.11 -0.55 8.37 8.65 3mipA1 LEU 19 HA -0.26 -0.01 0.42 -0.75 4.35 3.74 3mipA1 LEU 19 HB2 0.10 0.02 0.01 -0.04 1.64 1.73 3mipA1 LEU 19 HB3 0.03 0.07 0.12 -0.04 1.64 1.81 3mipA1 LEU 19 HG -0.16 -0.01 -0.37 -0.04 1.64 1.07 3mipA1 LEU 19 HD13 -0.65 -0.04 -0.04 -0.04 0.93 0.16 3mipA1 LEU 19 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 3mipA1 ASP 20 H -0.04 0.66 -0.13 -0.55 8.40 8.34 3mipA1 ASP 20 HA -0.08 -0.07 0.39 -0.75 4.63 4.12 3mipA1 ASP 20 HB2 -0.03 0.28 0.22 -0.04 2.71 3.14 3mipA1 ASP 20 HB3 -0.04 -0.04 0.10 -0.04 2.70 2.69 3mipA1 GLY 21 H -0.15 0.14 -0.80 -0.55 8.43 7.08 3mipA1 GLY 21 HA2 -0.09 0.06 0.71 -0.51 4.01 4.18 3mipA1 GLY 21 HA3 -0.13 -0.06 0.38 -0.51 4.01 3.70 3mipA1 ASP 22 H -0.56 0.40 0.24 -0.55 8.40 7.93 3mipA1 ASP 22 HA -0.17 0.13 0.60 -0.75 4.63 4.43 3mipA1 ASP 22 HB2 -0.94 -0.01 0.17 -0.04 2.71 1.89 3mipA1 ASP 22 HB3 -0.19 0.17 0.33 -0.04 2.70 2.97 3mipA1 GLY 23 H -0.28 0.44 -0.34 -0.55 8.43 7.71 3mipA1 GLY 23 HA2 -0.30 0.07 1.11 -0.51 4.01 4.37 3mipA1 GLY 23 HA3 -0.50 -0.09 0.47 -0.51 4.01 3.39 3mipA1 SER 24 H -0.29 0.35 0.32 -0.55 8.46 8.30 3mipA1 SER 24 HA -0.08 0.15 0.73 -0.75 4.49 4.54 3mipA1 SER 24 HB2 -0.09 0.14 -0.25 -0.04 3.95 3.70 3mipA1 SER 24 HB3 -0.03 -0.11 -0.06 -0.04 3.93 3.69 3mipA1 ILE 25 H -0.01 0.25 0.10 -0.55 8.25 8.04 3mipA1 ILE 25 HA -0.08 0.27 1.12 -0.75 4.18 4.73 3mipA1 ILE 25 HB -0.04 -0.03 0.13 -0.04 1.89 1.91 3mipA1 ILE 25 HG12 -0.13 0.02 -0.20 -0.04 1.49 1.14 3mipA1 ILE 25 HG13 -0.09 -0.01 -0.13 -0.04 1.21 0.94 3mipA1 ILE 25 HG23 -0.07 0.00 -0.20 -0.04 0.93 0.62 3mipA1 ILE 25 HD13 -0.06 0.02 -0.10 -0.04 0.88 0.70 3mipA1 TYR 26 H -0.29 0.45 0.22 -0.55 8.29 8.12 3mipA1 TYR 26 HA -0.03 0.20 0.96 -0.75 4.56 4.93 3mipA1 TYR 26 HB2 -0.01 0.08 -0.03 -0.04 3.06 3.06 3mipA1 TYR 26 HB3 -0.03 0.05 -0.17 -0.04 2.98 2.79 3mipA1 TYR 26 HD2 -0.03 -0.03 -0.42 -0.04 7.15 6.63 3mipA1 TYR 26 HE2 -0.01 -0.00 -0.24 -0.04 6.85 6.56 3mipA1 ALA 27 H 0.10 0.25 0.20 -0.55 8.40 8.40 3mipA1 ALA 27 HA -0.02 0.29 0.88 -0.75 4.34 4.74 3mipA1 ALA 27 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 3mipA1 ARG 28 H 0.05 0.64 0.36 -0.55 8.46 8.96 3mipA1 ARG 28 HA 0.08 0.19 0.90 -0.75 4.34 4.76 3mipA1 ARG 28 HB2 0.10 -0.06 -0.02 -0.04 1.90 1.87 3mipA1 ARG 28 HB3 0.09 0.03 -0.03 -0.04 1.80 1.85 3mipA1 ARG 28 HG2 0.18 0.07 -0.16 -0.04 1.67 1.73 3mipA1 ARG 28 HG3 0.31 -0.06 -0.46 -0.04 1.67 1.41 3mipA1 ARG 28 HD2 0.28 0.02 -0.15 -0.04 3.22 3.33 3mipA1 ARG 28 HD3 0.26 -0.04 -0.17 -0.04 3.22 3.23 3mipA1 LEU 29 H 0.05 0.21 0.06 -0.55 8.37 8.15 3mipA1 LEU 29 HA 0.10 0.19 0.82 -0.75 4.35 4.71 3mipA1 LEU 29 HB2 0.02 -0.04 -0.03 -0.04 1.64 1.55 3mipA1 LEU 29 HB3 -0.00 -0.02 0.15 -0.04 1.64 1.74 3mipA1 LEU 29 HG -0.01 0.04 -0.30 -0.04 1.64 1.34 3mipA1 LEU 29 HD13 0.24 0.03 -0.24 -0.04 0.93 0.92 3mipA1 LEU 29 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.56 3mipA1 GLU 30 H 0.11 0.53 0.05 -0.55 8.60 8.74 3mipA1 GLU 30 HA 0.08 0.15 0.71 -0.75 4.29 4.48 3mipA1 GLU 30 HB2 0.04 -0.08 0.00 -0.04 2.09 2.01 3mipA1 GLU 30 HB3 0.02 0.06 0.13 -0.04 1.99 2.16 3mipA1 GLU 30 HG2 -0.05 0.13 -0.25 -0.04 2.34 2.13 3mipA1 GLU 30 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 3mipA1 PRO 31 HA -0.23 0.17 0.56 -0.51 4.44 4.43 3mipA1 PRO 31 HB2 -0.05 -0.02 -0.01 -0.04 2.28 2.16 3mipA1 PRO 31 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 3mipA1 PRO 31 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 3mipA1 PRO 31 HG3 0.22 0.05 0.08 -0.04 2.03 2.34 3mipA1 PRO 31 HD2 0.04 0.06 0.22 -0.04 3.68 3.95 3mipA1 PRO 31 HD3 0.11 0.23 0.34 -0.04 3.65 4.29 3mipA1 ARG 32 H -0.49 0.95 0.29 -0.55 8.46 8.66 3mipA1 ARG 32 HA -0.22 0.17 0.79 -0.75 4.34 4.32 3mipA1 ARG 32 HB2 -0.59 -0.06 -0.25 -0.04 1.90 0.96 3mipA1 ARG 32 HB3 -0.51 -0.13 -0.07 -0.04 1.80 1.05 3mipA1 ARG 32 HG2 -0.46 0.10 -0.52 -0.04 1.67 0.76 3mipA1 ARG 32 HG3 -1.69 -0.04 -0.21 -0.04 1.67 -0.32 3mipA1 ARG 32 HD2 -0.46 -0.05 -0.06 -0.04 3.22 2.61 3mipA1 ARG 32 HD3 -0.26 0.10 0.07 -0.04 3.22 3.09 3mipA1 PRO 33 HA -0.08 0.18 0.69 -0.51 4.44 4.72 3mipA1 PRO 33 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 3mipA1 PRO 33 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 3mipA1 PRO 33 HG2 -0.03 0.04 0.05 -0.04 2.03 2.04 3mipA1 PRO 33 HG3 -0.05 0.05 -0.00 -0.04 2.03 1.98 3mipA1 PRO 33 HD2 -0.06 0.03 0.20 -0.04 3.68 3.81 3mipA1 PRO 33 HD3 -0.10 0.23 0.04 -0.04 3.65 3.77 3mipA1 ASP 34 H 0.00 0.06 -0.07 -0.55 8.40 7.84 3mipA1 ASP 34 HA 0.03 0.17 0.39 -0.75 4.63 4.46 3mipA1 ASP 34 HB2 0.07 0.01 0.07 -0.04 2.71 2.82 3mipA1 ASP 34 HB3 0.03 -0.01 0.04 -0.04 2.70 2.72 3mipA1 TYR 35 H 0.15 0.02 -0.59 -0.55 8.29 7.32 3mipA1 TYR 35 HA -0.03 0.03 0.25 -0.75 4.56 4.05 3mipA1 TYR 35 HB2 -0.08 0.02 -0.08 -0.04 3.06 2.88 3mipA1 TYR 35 HB3 -0.05 0.11 -0.18 -0.04 2.98 2.81 3mipA1 TYR 35 HD2 -0.01 0.11 -0.12 -0.04 7.15 7.09 3mipA1 TYR 35 HE2 0.06 0.01 -0.10 -0.04 6.85 6.78 3mipA1 LYS 36 H -0.08 0.02 -0.02 -0.55 8.42 7.79 3mipA1 LYS 36 HA -0.03 0.20 0.49 -0.75 4.32 4.22 3mipA1 LYS 36 HB2 -0.06 0.02 0.16 -0.04 1.87 1.94 3mipA1 LYS 36 HB3 -0.09 0.04 0.09 -0.04 1.79 1.79 3mipA1 LYS 36 HG2 -0.08 -0.20 0.17 -0.04 1.46 1.32 3mipA1 LYS 36 HG3 -0.10 0.06 0.10 -0.04 1.46 1.48 3mipA1 LYS 36 HD2 -0.26 0.03 0.06 -0.04 1.69 1.47 3mipA1 LYS 36 HD3 -0.19 -0.04 0.09 -0.04 1.68 1.50 3mipA1 LYS 36 HE2 -0.29 0.01 0.03 -0.04 2.99 2.69 3mipA1 LYS 36 HE3 -0.08 0.04 0.07 -0.04 2.99 2.98 3mipA1 ASP 37 H -0.07 0.06 0.10 -0.55 8.40 7.95 3mipA1 ASP 37 HA -0.07 0.13 0.42 -0.75 4.63 4.36 3mipA1 ASP 37 HB2 -0.12 -0.11 0.18 -0.04 2.71 2.62 3mipA1 ASP 37 HB3 -0.16 0.05 0.05 -0.04 2.70 2.60 3mipA1 ILE 38 H -0.08 0.05 -0.01 -0.55 8.25 7.66 3mipA1 ILE 38 HA 0.01 0.13 0.61 -0.75 4.18 4.18 3mipA1 ILE 38 HB -0.22 0.03 0.19 -0.04 1.89 1.84 3mipA1 ILE 38 HG12 -0.26 -0.04 -0.06 -0.04 1.49 1.10 3mipA1 ILE 38 HG13 -0.17 -0.00 0.15 -0.04 1.21 1.15 3mipA1 ILE 38 HG23 -0.31 0.00 -0.04 -0.04 0.93 0.54 3mipA1 ILE 38 HD13 -0.25 0.02 0.01 -0.04 0.88 0.63 3mipA1 LYS 39 H 0.04 0.23 0.05 -0.55 8.42 8.18 3mipA1 LYS 39 HA 0.00 0.02 0.33 -0.75 4.32 3.92 3mipA1 LYS 39 HB2 -0.32 -0.09 0.16 -0.04 1.87 1.59 3mipA1 LYS 39 HB3 -0.28 0.43 0.33 -0.04 1.79 2.23 3mipA1 LYS 39 HG2 -0.01 0.05 -0.26 -0.04 1.46 1.19 3mipA1 LYS 39 HG3 -0.03 0.11 -0.09 -0.04 1.46 1.40 3mipA1 LYS 39 HD2 -0.05 -0.07 0.04 -0.04 1.69 1.57 3mipA1 LYS 39 HD3 -0.10 -0.05 0.11 -0.04 1.68 1.59 3mipA1 LYS 39 HE2 -0.01 0.18 -0.05 -0.04 2.99 3.06 3mipA1 LYS 39 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3mipA1 TYR 40 H 0.09 0.47 -0.48 -0.55 8.29 7.82 3mipA1 TYR 40 HA -0.10 0.25 0.77 -0.75 4.56 4.73 3mipA1 TYR 40 HB2 0.08 -0.05 -0.15 -0.04 3.06 2.89 3mipA1 TYR 40 HB3 0.14 -0.01 -0.29 -0.04 2.98 2.78 3mipA1 TYR 40 HD2 0.02 -0.03 -0.40 -0.04 7.15 6.70 3mipA1 TYR 40 HE2 0.02 0.00 -0.07 -0.04 6.85 6.76 3mipA1 GLN 41 H -0.05 0.47 0.11 -0.55 8.47 8.45 3mipA1 GLN 41 HA 0.39 0.17 1.03 -0.75 4.36 5.20 3mipA1 GLN 41 HB2 0.05 -0.01 0.01 -0.04 2.15 2.15 3mipA1 GLN 41 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 3mipA1 GLN 41 HG2 0.22 0.13 -0.06 -0.04 2.40 2.65 3mipA1 GLN 41 HG3 0.30 -0.03 0.01 -0.04 2.39 2.62 3mipA1 GLN 41 HE21 0.00 -0.13 -0.01 -0.04 6.97 6.79 3mipA1 GLN 41 HE22 0.02 0.10 0.03 -0.04 7.69 7.80 3mipA1 VAL 42 H 0.38 0.16 0.11 -0.55 8.24 8.34 3mipA1 VAL 42 HA 0.10 0.20 0.80 -0.75 4.13 4.48 3mipA1 VAL 42 HB 0.16 -0.02 0.12 -0.04 2.12 2.34 3mipA1 VAL 42 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 3mipA1 VAL 42 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 3mipA1 ARG 43 H 0.04 0.67 0.38 -0.55 8.46 9.00 3mipA1 ARG 43 HA -0.02 0.12 0.93 -0.75 4.34 4.63 3mipA1 ARG 43 HB2 0.03 0.07 -0.07 -0.04 1.90 1.88 3mipA1 ARG 43 HB3 0.07 -0.06 0.02 -0.04 1.80 1.79 3mipA1 ARG 43 HG2 0.04 0.01 -0.09 -0.04 1.67 1.59 3mipA1 ARG 43 HG3 -0.03 -0.03 0.08 -0.04 1.67 1.64 3mipA1 ARG 43 HD2 -0.07 0.03 -0.07 -0.04 3.22 3.08 3mipA1 ARG 43 HD3 -0.05 -0.00 -0.07 -0.04 3.22 3.06 3mipA1 LEU 44 H -0.00 0.14 0.23 -0.55 8.37 8.19 3mipA1 LEU 44 HA -0.12 0.31 1.08 -0.75 4.35 4.87 3mipA1 LEU 44 HB2 -0.08 -0.13 -0.03 -0.04 1.64 1.37 3mipA1 LEU 44 HB3 -0.10 0.08 0.03 -0.04 1.64 1.61 3mipA1 LEU 44 HG -0.12 -0.10 -0.46 -0.04 1.64 0.92 3mipA1 LEU 44 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.62 3mipA1 LEU 44 HD23 -0.07 0.04 -0.09 -0.04 0.89 0.73 3mipA1 ALA 45 H -0.36 0.53 0.31 -0.55 8.40 8.34 3mipA1 ALA 45 HA -0.25 0.27 0.58 -0.75 4.34 4.19 3mipA1 ALA 45 HB3 -0.65 -0.01 -0.15 -0.04 1.41 0.56 3mipA1 ILE 46 H -0.28 0.34 0.32 -0.55 8.25 8.08 3mipA1 ILE 46 HA -0.22 0.36 0.86 -0.75 4.18 4.42 3mipA1 ILE 46 HB -0.26 0.03 0.07 -0.04 1.89 1.69 3mipA1 ILE 46 HG12 -0.16 -0.04 0.13 -0.04 1.49 1.38 3mipA1 ILE 46 HG13 -0.16 0.03 -0.17 -0.04 1.21 0.86 3mipA1 ILE 46 HG23 -0.13 -0.02 -0.10 -0.04 0.93 0.64 3mipA1 ILE 46 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 3mipA1 SER 47 H -0.24 0.47 0.35 -0.55 8.46 8.50 3mipA1 SER 47 HA -0.18 0.36 0.92 -0.75 4.49 4.84 3mipA1 SER 47 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.82 3mipA1 SER 47 HB3 -0.02 -0.05 -0.16 -0.04 3.93 3.66 3mipA1 PHE 48 H 0.21 0.37 0.24 -0.55 8.34 8.61 3mipA1 PHE 48 HA -0.06 0.25 0.89 -0.75 4.62 4.95 3mipA1 PHE 48 HB2 0.23 -0.09 0.08 -0.04 3.15 3.33 3mipA1 PHE 48 HB3 0.22 0.06 -0.08 -0.04 3.06 3.23 3mipA1 PHE 48 HD2 -0.02 0.07 -0.15 -0.04 7.28 7.14 3mipA1 PHE 48 HE2 0.04 0.04 -0.16 -0.04 7.38 7.27 3mipA1 PHE 48 HZ 0.08 -0.00 -0.16 -0.04 7.32 7.20 3mipA1 ILE 49 H 0.01 0.81 0.32 -0.55 8.25 8.84 3mipA1 ILE 49 HA 0.12 0.16 1.01 -0.75 4.18 4.71 3mipA1 ILE 49 HB 0.01 0.05 0.03 -0.04 1.89 1.94 3mipA1 ILE 49 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 3mipA1 ILE 49 HG13 0.02 -0.12 -0.29 -0.04 1.21 0.77 3mipA1 ILE 49 HG23 0.04 -0.02 0.01 -0.04 0.93 0.92 3mipA1 ILE 49 HD13 -0.07 0.08 -0.09 -0.04 0.88 0.76 3mipA1 GLN 50 H 0.11 0.56 0.22 -0.55 8.47 8.82 3mipA1 GLN 50 HA 0.11 0.07 0.46 -0.75 4.36 4.24 3mipA1 GLN 50 HB2 0.25 0.22 -0.45 -0.04 2.15 2.12 3mipA1 GLN 50 HB3 0.18 -0.08 -0.34 -0.04 2.02 1.74 3mipA1 GLN 50 HG2 0.19 0.00 -0.10 -0.04 2.40 2.45 3mipA1 GLN 50 HG3 0.15 -0.14 0.08 -0.04 2.39 2.43 3mipA1 GLN 50 HE21 0.16 -0.04 0.11 -0.04 6.97 7.17 3mipA1 GLN 50 HE22 0.18 0.51 0.49 -0.04 7.69 8.84 3mipA1 ARG 51 H 0.10 0.18 0.15 -0.55 8.46 8.33 3mipA1 ARG 51 HA 0.08 0.11 0.66 -0.75 4.34 4.43 3mipA1 ARG 51 HB2 0.07 0.06 0.17 -0.04 1.90 2.16 3mipA1 ARG 51 HB3 0.08 -0.06 0.12 -0.04 1.80 1.90 3mipA1 ARG 51 HG2 0.05 -0.03 0.07 -0.04 1.67 1.72 3mipA1 ARG 51 HG3 0.05 0.06 0.05 -0.04 1.67 1.78 3mipA1 ARG 51 HD2 0.04 0.04 0.02 -0.04 3.22 3.27 3mipA1 ARG 51 HD3 0.04 0.04 0.03 -0.04 3.22 3.29 3mipA1 LYS 52 H 0.08 0.58 0.45 -0.55 8.42 8.98 3mipA1 LYS 52 HA 0.18 -0.02 0.20 -0.75 4.32 3.93 3mipA1 LYS 52 HB2 0.04 0.04 0.23 -0.04 1.87 2.14 3mipA1 LYS 52 HB3 0.07 0.13 0.24 -0.04 1.79 2.18 3mipA1 LYS 52 HG2 0.05 0.03 0.28 -0.04 1.46 1.77 3mipA1 LYS 52 HG3 0.04 -0.06 -0.03 -0.04 1.46 1.37 3mipA1 LYS 52 HD2 0.01 -0.07 0.14 -0.04 1.69 1.73 3mipA1 LYS 52 HD3 0.01 -0.05 0.09 -0.04 1.68 1.69 3mipA1 LYS 52 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 3mipA1 LYS 52 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3mipA1 ASP 53 H 0.08 0.06 -0.37 -0.55 8.40 7.62 3mipA1 ASP 53 HA 0.06 0.10 0.50 -0.75 4.63 4.54 3mipA1 ASP 53 HB2 0.06 0.03 0.10 -0.04 2.71 2.86 3mipA1 ASP 53 HB3 0.05 0.00 0.10 -0.04 2.70 2.81 3mipA1 LYS 54 H 0.15 0.75 -0.07 -0.55 8.42 8.69 3mipA1 LYS 54 HA 0.24 0.18 0.78 -0.75 4.32 4.76 3mipA1 LYS 54 HB2 0.20 -0.00 0.02 -0.04 1.87 2.05 3mipA1 LYS 54 HB3 0.34 -0.00 0.13 -0.04 1.79 2.21 3mipA1 LYS 54 HG2 0.14 0.02 -0.07 -0.04 1.46 1.52 3mipA1 LYS 54 HG3 0.12 0.01 0.06 -0.04 1.46 1.61 3mipA1 LYS 54 HD2 0.11 -0.01 0.05 -0.04 1.69 1.79 3mipA1 LYS 54 HD3 0.05 0.03 0.02 -0.04 1.68 1.75 3mipA1 LYS 54 HE2 0.06 0.03 0.02 -0.04 2.99 3.06 3mipA1 LYS 54 HE3 0.08 -0.10 0.09 -0.04 2.99 3.02 3mipA1 PHE 55 H 0.23 0.51 -0.49 -0.55 8.34 8.04 3mipA1 PHE 55 HA 0.06 -0.04 0.25 -0.75 4.62 4.13 3mipA1 PHE 55 HB2 0.02 0.12 0.20 -0.04 3.15 3.45 3mipA1 PHE 55 HB3 -0.01 0.09 0.14 -0.04 3.06 3.23 3mipA1 PHE 55 HD2 -0.02 0.05 -0.17 -0.04 7.28 7.10 3mipA1 PHE 55 HE2 -0.06 -0.05 -0.05 -0.04 7.38 7.18 3mipA1 PHE 55 HZ -0.13 0.04 -0.03 -0.04 7.32 7.16 3mipA1 PRO 56 HA -0.05 0.01 0.36 -0.51 4.44 4.26 3mipA1 PRO 56 HB2 -0.38 0.06 -0.09 -0.04 2.28 1.83 3mipA1 PRO 56 HB3 -0.14 0.03 0.07 -0.04 2.02 1.94 3mipA1 PRO 56 HG2 -0.08 0.09 0.03 -0.04 2.03 2.03 3mipA1 PRO 56 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 3mipA1 PRO 56 HD2 0.04 0.15 -0.27 -0.04 3.68 3.55 3mipA1 PRO 56 HD3 0.19 0.13 0.05 -0.04 3.65 3.98 3mipA1 TYR 57 H -0.05 0.52 -0.74 -0.55 8.29 7.46 3mipA1 TYR 57 HA -0.15 0.06 0.55 -0.75 4.56 4.27 3mipA1 TYR 57 HB2 -0.07 0.30 0.09 -0.04 3.06 3.34 3mipA1 TYR 57 HB3 -0.18 -0.04 -0.03 -0.04 2.98 2.69 3mipA1 TYR 57 HD2 -0.08 0.01 0.05 -0.04 7.15 7.10 3mipA1 TYR 57 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.75 3mipA1 LEU 58 H -0.18 0.34 -0.01 -0.55 8.37 7.98 3mipA1 LEU 58 HA -0.12 0.08 0.50 -0.75 4.35 4.06 3mipA1 LEU 58 HB2 -0.71 -0.06 0.08 -0.04 1.64 0.91 3mipA1 LEU 58 HB3 -0.18 -0.00 -0.13 -0.04 1.64 1.28 3mipA1 LEU 58 HG -0.05 0.01 -0.10 -0.04 1.64 1.46 3mipA1 LEU 58 HD13 0.03 -0.01 -0.30 -0.04 0.93 0.61 3mipA1 LEU 58 HD23 0.23 0.02 -0.29 -0.04 0.89 0.81 3mipA1 GLN 59 H -0.77 0.36 -0.03 -0.55 8.47 7.48 3mipA1 GLN 59 HA -0.40 -0.01 0.34 -0.75 4.36 3.53 3mipA1 GLN 59 HB2 -0.34 -0.03 0.03 -0.04 2.15 1.76 3mipA1 GLN 59 HB3 -0.22 0.42 0.10 -0.04 2.02 2.28 3mipA1 GLN 59 HG2 -0.07 0.00 0.00 -0.04 2.40 2.29 3mipA1 GLN 59 HG3 -0.12 0.02 -0.21 -0.04 2.39 2.04 3mipA1 GLN 59 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.84 3mipA1 GLN 59 HE22 -0.06 0.03 -0.05 -0.04 7.69 7.57 3mipA1 ASP 60 H -0.18 0.57 -0.28 -0.55 8.40 7.96 3mipA1 ASP 60 HA -0.09 -0.03 0.26 -0.75 4.63 4.01 3mipA1 ASP 60 HB2 -0.10 0.19 0.10 -0.04 2.71 2.86 3mipA1 ASP 60 HB3 -0.10 -0.05 -0.03 -0.04 2.70 2.47 3mipA1 ILE 61 H -0.15 0.37 -0.34 -0.55 8.25 7.58 3mipA1 ILE 61 HA -0.09 -0.04 0.25 -0.75 4.18 3.55 3mipA1 ILE 61 HB -0.22 0.10 0.18 -0.04 1.89 1.91 3mipA1 ILE 61 HG12 -0.07 -0.07 -0.00 -0.04 1.49 1.31 3mipA1 ILE 61 HG13 -0.14 0.16 0.10 -0.04 1.21 1.28 3mipA1 ILE 61 HG23 -0.33 -0.02 -0.21 -0.04 0.93 0.33 3mipA1 ILE 61 HD13 -0.20 -0.03 -0.05 -0.04 0.88 0.55 3mipA1 TYR 62 H -0.27 0.57 -0.06 -0.55 8.29 7.99 3mipA1 TYR 62 HA -0.35 0.04 0.35 -0.75 4.56 3.85 3mipA1 TYR 62 HB2 -1.19 -0.09 -0.06 -0.04 3.06 1.68 3mipA1 TYR 62 HB3 -0.44 0.25 0.13 -0.04 2.98 2.89 3mipA1 TYR 62 HD2 -0.38 -0.02 -0.22 -0.04 7.15 6.50 3mipA1 TYR 62 HE2 -0.02 0.15 -0.12 -0.04 6.85 6.81 3mipA1 ASP 63 H 0.10 0.56 -0.17 -0.55 8.40 8.34 3mipA1 ASP 63 HA 0.00 -0.05 0.23 -0.75 4.63 4.06 3mipA1 ASP 63 HB2 -0.01 0.16 0.03 -0.04 2.71 2.86 3mipA1 ASP 63 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.62 3mipA1 GLN 64 H -0.05 0.47 -0.30 -0.55 8.47 8.05 3mipA1 GLN 64 HA -0.03 0.03 0.56 -0.75 4.36 4.16 3mipA1 GLN 64 HB2 -0.03 0.10 0.05 -0.04 2.15 2.23 3mipA1 GLN 64 HB3 -0.03 -0.13 0.07 -0.04 2.02 1.89 3mipA1 GLN 64 HG2 -0.06 -0.08 -0.02 -0.04 2.40 2.21 3mipA1 GLN 64 HG3 -0.07 0.54 -0.02 -0.04 2.39 2.80 3mipA1 GLN 64 HE21 -0.16 -0.06 -0.04 -0.04 6.97 6.67 3mipA1 GLN 64 HE22 -0.10 0.01 -0.06 -0.04 7.69 7.50 3mipA1 LEU 65 H -0.07 0.58 -0.24 -0.55 8.37 8.09 3mipA1 LEU 65 HA -0.01 0.11 0.78 -0.75 4.35 4.48 3mipA1 LEU 65 HB2 0.04 0.06 0.17 -0.04 1.64 1.88 3mipA1 LEU 65 HB3 0.04 -0.10 0.12 -0.04 1.64 1.66 3mipA1 LEU 65 HG 0.05 0.12 -0.16 -0.04 1.64 1.61 3mipA1 LEU 65 HD13 0.19 -0.03 -0.13 -0.04 0.93 0.92 3mipA1 LEU 65 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 3mipA1 GLY 66 H -0.06 0.31 -0.48 -0.55 8.43 7.65 3mipA1 GLY 66 HA2 -0.07 0.07 0.26 -0.51 4.01 3.76 3mipA1 GLY 66 HA3 -0.05 -0.03 0.20 -0.51 4.01 3.62 3mipA1 LYS 67 H -0.44 0.43 -0.62 -0.55 8.42 7.24 3mipA1 LYS 67 HA -2.03 -0.05 0.10 -0.75 4.32 1.59 3mipA1 LYS 67 HB2 -0.09 0.17 -0.03 -0.04 1.87 1.88 3mipA1 LYS 67 HB3 0.03 -0.08 0.10 -0.04 1.79 1.81 3mipA1 LYS 67 HG2 -0.09 -0.01 -0.17 -0.04 1.46 1.15 3mipA1 LYS 67 HG3 -0.05 0.01 -0.38 -0.04 1.46 1.00 3mipA1 LYS 67 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.67 3mipA1 LYS 67 HD3 0.30 -0.04 -0.04 -0.04 1.68 1.86 3mipA1 LYS 67 HE2 0.11 -0.01 -0.04 -0.04 2.99 3.01 3mipA1 LYS 67 HE3 0.04 0.03 -0.05 -0.04 2.99 2.97 3mipA1 ARG 68 H -0.28 0.43 -0.22 -0.55 8.46 7.85 3mipA1 ARG 68 HA -0.24 0.04 0.70 -0.75 4.34 4.09 3mipA1 ARG 68 HB2 -0.23 -0.01 -0.02 -0.04 1.90 1.60 3mipA1 ARG 68 HB3 -0.92 -0.14 0.10 -0.04 1.80 0.79 3mipA1 ARG 68 HG2 0.07 -0.02 -0.05 -0.04 1.67 1.63 3mipA1 ARG 68 HG3 -0.09 0.14 -0.16 -0.04 1.67 1.52 3mipA1 ARG 68 HD2 0.01 0.05 -0.10 -0.04 3.22 3.14 3mipA1 ARG 68 HD3 0.15 -0.12 0.01 -0.04 3.22 3.21 3mipA1 GLY 69 H -0.45 0.02 0.19 -0.55 8.43 7.64 3mipA1 GLY 69 HA2 0.00 -0.09 0.54 -0.51 4.01 3.96 3mipA1 GLY 69 HA3 0.05 0.09 0.50 -0.51 4.01 4.14 3mipA1 ILE 70 H 0.22 0.56 0.32 -0.55 8.25 8.80 3mipA1 ILE 70 HA 0.27 0.20 1.01 -0.75 4.18 4.90 3mipA1 ILE 70 HB 0.16 0.08 0.01 -0.04 1.89 2.10 3mipA1 ILE 70 HG12 0.19 0.04 0.30 -0.04 1.49 1.97 3mipA1 ILE 70 HG13 0.18 0.00 -0.01 -0.04 1.21 1.34 3mipA1 ILE 70 HG23 0.17 -0.01 -0.14 -0.04 0.93 0.90 3mipA1 ILE 70 HD13 0.24 -0.01 0.01 -0.04 0.88 1.08 3mipA1 LEU 71 H 0.08 0.16 0.16 -0.55 8.37 8.23 3mipA1 LEU 71 HA 0.22 0.19 0.78 -0.75 4.35 4.78 3mipA1 LEU 71 HB2 0.02 -0.00 0.09 -0.04 1.64 1.72 3mipA1 LEU 71 HB3 0.22 -0.07 0.09 -0.04 1.64 1.84 3mipA1 LEU 71 HG -0.35 0.03 -0.07 -0.04 1.64 1.21 3mipA1 LEU 71 HD13 -0.77 0.01 -0.02 -0.04 0.93 0.11 3mipA1 LEU 71 HD23 -0.50 0.00 -0.16 -0.04 0.89 0.20 3mipA1 ARG 72 H 0.32 0.45 0.18 -0.55 8.46 8.85 3mipA1 ARG 72 HA 0.11 0.18 0.79 -0.75 4.34 4.67 3mipA1 ARG 72 HB2 0.14 0.12 -0.31 -0.04 1.90 1.81 3mipA1 ARG 72 HB3 0.15 -0.07 0.03 -0.04 1.80 1.87 3mipA1 ARG 72 HG2 0.09 -0.10 -0.28 -0.04 1.67 1.33 3mipA1 ARG 72 HG3 0.07 0.03 -0.04 -0.04 1.67 1.69 3mipA1 ARG 72 HD2 0.07 0.04 -0.03 -0.04 3.22 3.26 3mipA1 ARG 72 HD3 0.10 0.04 -0.07 -0.04 3.22 3.25 3mipA1 LYS 73 H -0.01 0.21 0.02 -0.55 8.42 8.08 3mipA1 LYS 73 HA -0.12 -0.01 0.37 -0.75 4.32 3.80 3mipA1 LYS 73 HB2 -0.28 0.02 0.08 -0.04 1.87 1.64 3mipA1 LYS 73 HB3 -0.28 0.03 -0.02 -0.04 1.79 1.49 3mipA1 LYS 73 HG2 -0.99 0.03 0.08 -0.04 1.46 0.54 3mipA1 LYS 73 HG3 -2.60 -0.05 0.08 -0.04 1.46 -1.15 3mipA1 LYS 73 HD2 -0.64 0.01 0.01 -0.04 1.69 1.03 3mipA1 LYS 73 HD3 -0.43 0.01 0.02 -0.04 1.68 1.23 3mipA1 LYS 73 HE2 -0.24 -0.00 -0.01 -0.04 2.99 2.70 3mipA1 LYS 73 HE3 -0.28 0.00 0.01 -0.04 2.99 2.68 3mipA1 ASP 74 H 0.02 0.11 -0.72 -0.55 8.40 7.27 3mipA1 ASP 74 HA 0.05 0.10 0.23 -0.75 4.63 4.25 3mipA1 ASP 74 HB2 -0.02 0.12 -0.28 -0.04 2.71 2.50 3mipA1 ASP 74 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 3mipA1 ARG 75 H 0.06 0.61 0.14 -0.55 8.46 8.71 3mipA1 ARG 75 HA 0.05 0.15 0.60 -0.75 4.34 4.40 3mipA1 ARG 75 HB2 0.04 -0.11 0.08 -0.04 1.90 1.87 3mipA1 ARG 75 HB3 0.05 0.01 0.17 -0.04 1.80 1.99 3mipA1 ARG 75 HG2 0.08 -0.06 -0.05 -0.04 1.67 1.60 3mipA1 ARG 75 HG3 0.08 0.55 0.15 -0.04 1.67 2.41 3mipA1 ARG 75 HD2 0.06 -0.04 -0.07 -0.04 3.22 3.12 3mipA1 ARG 75 HD3 0.07 0.06 -0.24 -0.04 3.22 3.07 3mipA1 GLY 76 H 0.03 0.01 -0.73 -0.55 8.43 7.19 3mipA1 GLY 76 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 3mipA1 GLY 76 HA3 0.02 0.23 0.67 -0.51 4.01 4.42 3mipA1 ASP 77 H 0.03 0.05 -0.37 -0.55 8.40 7.56 3mipA1 ASP 77 HA 0.02 0.30 0.90 -0.75 4.63 5.09 3mipA1 ASP 77 HB2 0.02 0.02 0.19 -0.04 2.71 2.91 3mipA1 ASP 77 HB3 0.02 0.10 -0.06 -0.04 2.70 2.72 3mipA1 GLY 78 H 0.02 0.11 -0.15 -0.55 8.43 7.86 3mipA1 GLY 78 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 3mipA1 GLY 78 HA3 0.03 0.14 0.42 -0.51 4.01 4.09 3mipA1 ILE 79 H 0.04 0.10 -0.97 -0.55 8.25 6.87 3mipA1 ILE 79 HA 0.07 0.01 0.76 -0.75 4.18 4.27 3mipA1 ILE 79 HB 0.04 -0.08 0.07 -0.04 1.89 1.89 3mipA1 ILE 79 HG12 0.03 0.11 0.03 -0.04 1.49 1.62 3mipA1 ILE 79 HG13 0.03 0.03 -0.02 -0.04 1.21 1.21 3mipA1 ILE 79 HG23 0.06 0.02 -0.14 -0.04 0.93 0.82 3mipA1 ILE 79 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 3mipA1 ALA 80 H 0.12 0.35 0.39 -0.55 8.40 8.71 3mipA1 ALA 80 HA 0.15 0.19 0.53 -0.75 4.34 4.46 3mipA1 ALA 80 HB3 0.31 0.01 -0.04 -0.04 1.41 1.65 3mipA1 ASP 81 H 0.23 0.17 0.09 -0.55 8.40 8.35 3mipA1 ASP 81 HA 0.19 0.26 0.44 -0.75 4.63 4.76 3mipA1 ASP 81 HB2 0.13 0.03 0.13 -0.04 2.71 2.96 3mipA1 ASP 81 HB3 0.11 0.11 -0.18 -0.04 2.70 2.69 3mipA1 TYR 82 H 0.23 0.27 0.11 -0.55 8.29 8.34 3mipA1 TYR 82 HA 0.11 0.20 0.67 -0.75 4.56 4.79 3mipA1 TYR 82 HB2 0.04 -0.02 -0.16 -0.04 3.06 2.88 3mipA1 TYR 82 HB3 0.19 -0.01 0.03 -0.04 2.98 3.14 3mipA1 TYR 82 HD2 0.01 -0.01 -0.29 -0.04 7.15 6.81 3mipA1 TYR 82 HE2 0.03 0.11 -0.23 -0.04 6.85 6.71 3mipA1 ARG 83 H 0.16 0.54 0.23 -0.55 8.46 8.84 3mipA1 ARG 83 HA -0.22 0.28 1.02 -0.75 4.34 4.66 3mipA1 ARG 83 HB2 -0.05 -0.00 0.12 -0.04 1.90 1.93 3mipA1 ARG 83 HB3 -0.43 0.02 -0.02 -0.04 1.80 1.33 3mipA1 ARG 83 HG2 0.01 0.02 -0.17 -0.04 1.67 1.49 3mipA1 ARG 83 HG3 0.08 -0.07 -0.13 -0.04 1.67 1.50 3mipA1 ARG 83 HD2 0.12 0.01 -0.09 -0.04 3.22 3.22 3mipA1 ARG 83 HD3 0.10 0.01 -0.10 -0.04 3.22 3.19 3mipA1 ILE 84 H -0.37 0.64 0.32 -0.55 8.25 8.29 3mipA1 ILE 84 HA -0.16 0.10 1.16 -0.75 4.18 4.52 3mipA1 ILE 84 HB -0.19 -0.09 0.20 -0.04 1.89 1.77 3mipA1 ILE 84 HG12 -0.36 0.11 -0.32 -0.04 1.49 0.88 3mipA1 ILE 84 HG13 -0.59 0.02 -0.24 -0.04 1.21 0.36 3mipA1 ILE 84 HG23 -0.11 0.01 -0.19 -0.04 0.93 0.60 3mipA1 ILE 84 HD13 -0.12 -0.00 -0.15 -0.04 0.88 0.57 3mipA1 TYR 85 H 0.11 0.13 0.15 -0.55 8.29 8.13 3mipA1 TYR 85 HA -0.04 0.35 0.92 -0.75 4.56 5.04 3mipA1 TYR 85 HB2 0.07 -0.02 0.13 -0.04 3.06 3.20 3mipA1 TYR 85 HB3 0.02 -0.02 0.14 -0.04 2.98 3.08 3mipA1 TYR 85 HD2 0.00 0.08 -0.03 -0.04 7.15 7.16 3mipA1 TYR 85 HE2 0.07 0.01 -0.12 -0.04 6.85 6.77 3mipA1 GLY 86 H 0.10 0.32 0.22 -0.55 8.43 8.53 3mipA1 GLY 86 HA2 0.00 0.02 0.43 -0.51 4.01 3.95 3mipA1 GLY 86 HA3 0.03 0.12 0.43 -0.51 4.01 4.08 3mipA1 SER 87 H -0.07 0.21 0.17 -0.55 8.46 8.22 3mipA1 SER 87 HA -0.05 0.09 0.40 -0.75 4.49 4.18 3mipA1 SER 87 HB2 -0.05 0.09 0.09 -0.04 3.95 4.04 3mipA1 SER 87 HB3 -0.12 0.02 0.12 -0.04 3.93 3.91 3mipA1 THR 88 H -0.09 0.01 -0.26 -0.55 8.28 7.39 3mipA1 THR 88 HA -0.06 0.14 0.40 -0.75 4.39 4.12 3mipA1 THR 88 HB -0.36 -0.06 0.11 -0.04 4.32 3.97 3mipA1 THR 88 HG23 -0.10 0.03 -0.06 -0.04 1.22 1.05 3mipA1 HIS 89 H -0.29 0.14 -0.04 -0.55 8.41 7.67 3mipA1 HIS 89 HA 0.00 0.09 0.38 -0.75 4.63 4.34 3mipA1 HIS 89 HB2 -0.01 0.13 -0.02 -0.04 3.26 3.33 3mipA1 HIS 89 HB3 -0.00 0.01 -0.06 -0.04 3.20 3.10 3mipA1 HIS 89 HD2 0.05 0.66 0.24 -0.04 6.97 7.87 3mipA1 HIS 89 HE1 0.03 0.08 0.06 -0.04 7.75 7.88 3mipA1 LEU 90 H 0.05 0.44 -0.34 -0.55 8.37 7.98 3mipA1 LEU 90 HA 0.02 -0.01 0.27 -0.75 4.35 3.88 3mipA1 LEU 90 HB2 -0.01 0.07 0.02 -0.04 1.64 1.68 3mipA1 LEU 90 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 3mipA1 LEU 90 HG -0.05 -0.05 -0.09 -0.04 1.64 1.41 3mipA1 LEU 90 HD13 0.01 0.15 -0.21 -0.04 0.93 0.83 3mipA1 LEU 90 HD23 -0.08 -0.04 -0.27 -0.04 0.89 0.46 3mipA1 SER 91 H 0.00 0.60 -0.20 -0.55 8.46 8.31 3mipA1 SER 91 HA 0.00 0.02 0.43 -0.75 4.49 4.18 3mipA1 SER 91 HB2 0.00 -0.04 0.10 -0.04 3.95 3.98 3mipA1 SER 91 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.93 3mipA1 ILE 92 H 0.03 0.26 -0.47 -0.55 8.25 7.52 3mipA1 ILE 92 HA 0.02 0.12 0.82 -0.75 4.18 4.39 3mipA1 ILE 92 HB 0.05 0.12 0.14 -0.04 1.89 2.16 3mipA1 ILE 92 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.40 3mipA1 ILE 92 HG13 0.02 0.21 0.02 -0.04 1.21 1.42 3mipA1 ILE 92 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 3mipA1 ILE 92 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.82 3mipA1 ILE 93 H 0.04 0.38 0.04 -0.55 8.25 8.17 3mipA1 ILE 93 HA 0.05 0.07 0.33 -0.75 4.18 3.87 3mipA1 ILE 93 HB 0.04 -0.03 0.09 -0.04 1.89 1.95 3mipA1 ILE 93 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.44 3mipA1 ILE 93 HG13 0.05 0.07 0.00 -0.04 1.21 1.29 3mipA1 ILE 93 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.71 3mipA1 ILE 93 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.73 3mipA1 LEU 94 H 0.02 0.59 0.12 -0.55 8.37 8.56 3mipA1 LEU 94 HA 0.02 -0.05 0.24 -0.75 4.35 3.80 3mipA1 LEU 94 HB2 0.00 0.13 0.10 -0.04 1.64 1.82 3mipA1 LEU 94 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.56 3mipA1 LEU 94 HG -0.01 0.07 0.13 -0.04 1.64 1.79 3mipA1 LEU 94 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.86 3mipA1 LEU 94 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 3mipA1 PRO 95 HA -0.00 -0.01 0.31 -0.51 4.44 4.23 3mipA1 PRO 95 HB2 0.01 0.07 -0.04 -0.04 2.28 2.29 3mipA1 PRO 95 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 3mipA1 PRO 95 HG2 0.01 0.23 0.02 -0.04 2.03 2.25 3mipA1 PRO 95 HG3 0.01 -0.05 0.03 -0.04 2.03 1.97 3mipA1 PRO 95 HD2 0.02 0.26 -0.93 -0.04 3.68 2.99 3mipA1 PRO 95 HD3 0.01 0.08 -0.14 -0.04 3.65 3.56 3mipA1 ASP 96 H 0.04 0.41 -0.31 -0.55 8.40 7.99 3mipA1 ASP 96 HA 0.06 0.02 0.44 -0.75 4.63 4.39 3mipA1 ASP 96 HB2 0.07 0.21 0.14 -0.04 2.71 3.09 3mipA1 ASP 96 HB3 0.10 -0.10 0.01 -0.04 2.70 2.67 3mipA1 LEU 97 H 0.06 0.41 -0.22 -0.55 8.37 8.07 3mipA1 LEU 97 HA 0.22 0.11 0.63 -0.75 4.35 4.55 3mipA1 LEU 97 HB2 0.07 0.04 -0.01 -0.04 1.64 1.69 3mipA1 LEU 97 HB3 0.11 -0.10 -0.05 -0.04 1.64 1.56 3mipA1 LEU 97 HG 0.10 0.18 -0.14 -0.04 1.64 1.74 3mipA1 LEU 97 HD13 0.14 -0.02 -0.17 -0.04 0.93 0.83 3mipA1 LEU 97 HD23 0.15 0.01 -0.18 -0.04 0.89 0.82 3mipA1 VAL 98 H 0.01 0.68 0.06 -0.55 8.24 8.44 3mipA1 VAL 98 HA -0.01 -0.07 0.29 -0.75 4.13 3.59 3mipA1 VAL 98 HB -0.04 0.12 0.04 -0.04 2.12 2.19 3mipA1 VAL 98 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 3mipA1 VAL 98 HG23 -0.01 0.11 -0.16 -0.04 0.95 0.85 3mipA1 PRO 99 HA -0.17 0.05 0.36 -0.51 4.44 4.17 3mipA1 PRO 99 HB2 -0.89 0.01 -0.10 -0.04 2.28 1.26 3mipA1 PRO 99 HB3 -0.29 -0.03 0.07 -0.04 2.02 1.72 3mipA1 PRO 99 HG2 -0.26 0.06 -0.00 -0.04 2.03 1.79 3mipA1 PRO 99 HG3 -0.15 -0.01 0.03 -0.04 2.03 1.86 3mipA1 PRO 99 HD2 -0.14 0.16 -0.63 -0.04 3.68 3.02 3mipA1 PRO 99 HD3 -0.08 0.25 -0.04 -0.04 3.65 3.74 3mipA1 TYR 100 H -0.08 0.41 -0.51 -0.55 8.29 7.56 3mipA1 TYR 100 HA 0.01 0.15 0.82 -0.75 4.56 4.78 3mipA1 TYR 100 HB2 0.03 0.10 -0.04 -0.04 3.06 3.10 3mipA1 TYR 100 HB3 0.03 -0.08 0.11 -0.04 2.98 3.00 3mipA1 TYR 100 HD2 0.03 0.08 -0.09 -0.04 7.15 7.13 3mipA1 TYR 100 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 3mipA1 LEU 101 H 0.04 0.32 -0.08 -0.55 8.37 8.10 3mipA1 LEU 101 HA 0.05 0.02 0.51 -0.75 4.35 4.18 3mipA1 LEU 101 HB2 0.01 0.14 0.07 -0.04 1.64 1.81 3mipA1 LEU 101 HB3 0.00 -0.22 -0.21 -0.04 1.64 1.17 3mipA1 LEU 101 HG 0.06 0.12 -0.13 -0.04 1.64 1.65 3mipA1 LEU 101 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 3mipA1 LEU 101 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 3mipA1 ARG 102 H 0.01 0.01 0.15 -0.55 8.46 8.08 3mipA1 ARG 102 HA 0.00 0.28 0.96 -0.75 4.34 4.83 3mipA1 ARG 102 HB2 0.00 -0.09 0.19 -0.04 1.90 1.96 3mipA1 ARG 102 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 3mipA1 ARG 102 HG2 0.02 0.07 -0.14 -0.04 1.67 1.58 3mipA1 ARG 102 HG3 0.03 0.14 -0.26 -0.04 1.67 1.54 3mipA1 ARG 102 HD2 0.01 -0.03 0.01 -0.04 3.22 3.18 3mipA1 ARG 102 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 3mipA1 ILE 103 H -0.01 0.14 0.21 -0.55 8.25 8.04 3mipA1 ILE 103 HA -0.02 0.13 0.43 -0.75 4.18 3.97 3mipA1 ILE 103 HB -0.03 0.01 0.21 -0.04 1.89 2.03 3mipA1 ILE 103 HG12 -0.02 0.00 0.08 -0.04 1.49 1.51 3mipA1 ILE 103 HG13 -0.02 -0.09 0.15 -0.04 1.21 1.21 3mipA1 ILE 103 HG23 -0.03 0.03 0.01 -0.04 0.93 0.89 3mipA1 ILE 103 HD13 -0.03 0.05 0.07 -0.04 0.88 0.93 3mipA1 LYS 104 H -0.03 0.05 -0.09 -0.55 8.42 7.80 3mipA1 LYS 104 HA -0.03 0.23 0.73 -0.75 4.32 4.49 3mipA1 LYS 104 HB2 -0.05 0.00 -0.04 -0.04 1.87 1.74 3mipA1 LYS 104 HB3 -0.05 -0.04 0.10 -0.04 1.79 1.76 3mipA1 LYS 104 HG2 -0.05 0.06 -0.05 -0.04 1.46 1.39 3mipA1 LYS 104 HG3 -0.05 -0.05 -0.14 -0.04 1.46 1.19 3mipA1 LYS 104 HD2 -0.10 -0.03 -0.29 -0.04 1.69 1.24 3mipA1 LYS 104 HD3 -0.09 -0.19 -0.12 -0.04 1.68 1.24 3mipA1 LYS 104 HE2 -0.09 0.16 0.02 -0.04 2.99 3.04 3mipA1 LYS 104 HE3 -0.11 0.42 -0.08 -0.04 2.99 3.18 3mipA1 LYS 105 H -0.02 0.32 -0.67 -0.55 8.42 7.50 3mipA1 LYS 105 HA -0.01 0.06 0.19 -0.75 4.32 3.80 3mipA1 LYS 105 HB2 -0.01 0.10 -0.40 -0.04 1.87 1.51 3mipA1 LYS 105 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.72 3mipA1 LYS 105 HG2 -0.02 -0.12 -0.25 -0.04 1.46 1.03 3mipA1 LYS 105 HG3 -0.02 0.06 0.02 -0.04 1.46 1.48 3mipA1 LYS 105 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 3mipA1 LYS 105 HD3 -0.03 -0.11 -0.06 -0.04 1.68 1.45 3mipA1 LYS 105 HE2 -0.03 0.39 0.12 -0.04 2.99 3.42 3mipA1 LYS 105 HE3 -0.02 0.36 0.07 -0.04 2.99 3.36 3mipA1 LYS 106 H -0.02 0.23 -0.15 -0.55 8.42 7.92 3mipA1 LYS 106 HA -0.03 0.06 0.36 -0.75 4.32 3.96 3mipA1 LYS 106 HB2 -0.02 0.03 0.10 -0.04 1.87 1.93 3mipA1 LYS 106 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.68 3mipA1 LYS 106 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 3mipA1 LYS 106 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 3mipA1 LYS 106 HD2 -0.02 0.08 0.05 -0.04 1.69 1.76 3mipA1 LYS 106 HD3 -0.02 0.00 0.03 -0.04 1.68 1.65 3mipA1 LYS 106 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 3mipA1 LYS 106 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 3mipA1 GLN 107 H -0.02 0.18 -0.20 -0.55 8.47 7.88 3mipA1 GLN 107 HA -0.01 -0.02 0.32 -0.75 4.36 3.88 3mipA1 GLN 107 HB2 -0.03 0.18 0.08 -0.04 2.15 2.35 3mipA1 GLN 107 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.92 3mipA1 GLN 107 HG2 -0.01 0.18 0.09 -0.04 2.40 2.62 3mipA1 GLN 107 HG3 -0.01 -0.04 0.09 -0.04 2.39 2.39 3mipA1 GLN 107 HE21 -0.02 0.12 -0.01 -0.04 6.97 7.02 3mipA1 GLN 107 HE22 -0.02 0.04 -0.15 -0.04 7.69 7.52 3mipA1 ALA 108 H -0.02 0.43 -0.53 -0.55 8.40 7.73 3mipA1 ALA 108 HA -0.03 -0.02 0.36 -0.75 4.34 3.89 3mipA1 ALA 108 HB3 -0.02 0.05 0.05 -0.04 1.41 1.44 3mipA1 ASN 109 H -0.02 0.64 -0.04 -0.55 8.53 8.56 3mipA1 ASN 109 HA -0.00 0.07 0.68 -0.75 4.76 4.75 3mipA1 ASN 109 HB2 -0.03 0.08 0.17 -0.04 2.88 3.07 3mipA1 ASN 109 HB3 -0.03 -0.06 -0.01 -0.04 2.79 2.66 3mipA1 ASN 109 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 3mipA1 ASN 109 HD22 -0.03 -0.04 -0.12 -0.04 7.74 7.51 3mipA1 ARG 110 H -0.01 0.55 -0.00 -0.55 8.46 8.45 3mipA1 ARG 110 HA 0.06 0.02 0.49 -0.75 4.34 4.15 3mipA1 ARG 110 HB2 0.00 0.13 0.07 -0.04 1.90 2.07 3mipA1 ARG 110 HB3 0.02 -0.04 -0.05 -0.04 1.80 1.69 3mipA1 ARG 110 HG2 -0.02 0.08 -0.15 -0.04 1.67 1.55 3mipA1 ARG 110 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.53 3mipA1 ARG 110 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 3mipA1 ARG 110 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3mipA1 ILE 111 H -0.00 0.63 -0.20 -0.55 8.25 8.13 3mipA1 ILE 111 HA -0.02 -0.02 0.33 -0.75 4.18 3.72 3mipA1 ILE 111 HB -0.03 0.15 0.07 -0.04 1.89 2.04 3mipA1 ILE 111 HG12 -0.03 0.19 0.05 -0.04 1.49 1.67 3mipA1 ILE 111 HG13 -0.06 -0.01 -0.09 -0.04 1.21 1.01 3mipA1 ILE 111 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 3mipA1 ILE 111 HD13 -0.07 -0.05 -0.14 -0.04 0.88 0.58 3mipA1 LEU 112 H 0.01 0.49 -0.22 -0.55 8.37 8.10 3mipA1 LEU 112 HA 0.00 -0.01 0.36 -0.75 4.35 3.94 3mipA1 LEU 112 HB2 0.01 0.13 0.24 -0.04 1.64 1.98 3mipA1 LEU 112 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.57 3mipA1 LEU 112 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 3mipA1 LEU 112 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 3mipA1 LEU 112 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 3mipA1 HIS 113 H 0.11 0.46 -0.49 -0.55 8.41 7.94 3mipA1 HIS 113 HA -0.01 0.00 0.38 -0.75 4.63 4.25 3mipA1 HIS 113 HB2 -0.02 0.09 0.11 -0.04 3.26 3.41 3mipA1 HIS 113 HB3 -0.02 0.11 0.25 -0.04 3.20 3.50 3mipA1 HIS 113 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 3mipA1 HIS 113 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.60 3mipA1 ILE 114 H 0.03 0.82 0.08 -0.55 8.25 8.62 3mipA1 ILE 114 HA -0.12 -0.05 0.42 -0.75 4.18 3.68 3mipA1 ILE 114 HB -0.04 0.18 0.14 -0.04 1.89 2.13 3mipA1 ILE 114 HG12 -0.03 -0.03 0.02 -0.04 1.49 1.41 3mipA1 ILE 114 HG13 0.01 0.15 0.00 -0.04 1.21 1.33 3mipA1 ILE 114 HG23 -0.05 -0.03 -0.17 -0.04 0.93 0.64 3mipA1 ILE 114 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.61 3mipA1 ILE 115 H -0.03 0.55 -0.42 -0.55 8.25 7.81 3mipA1 ILE 115 HA -0.02 -0.08 0.27 -0.75 4.18 3.60 3mipA1 ILE 115 HB -0.01 0.21 0.15 -0.04 1.89 2.20 3mipA1 ILE 115 HG12 -0.07 -0.15 -0.03 -0.04 1.49 1.20 3mipA1 ILE 115 HG13 -0.04 0.60 -0.00 -0.04 1.21 1.73 3mipA1 ILE 115 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.84 3mipA1 ILE 115 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.68 3mipA1 ASN 116 H -0.03 0.45 -0.18 -0.55 8.53 8.22 3mipA1 ASN 116 HA 0.00 0.03 0.54 -0.75 4.76 4.58 3mipA1 ASN 116 HB2 -0.06 0.15 0.19 -0.04 2.88 3.12 3mipA1 ASN 116 HB3 -0.01 -0.08 0.03 -0.04 2.79 2.69 3mipA1 ASN 116 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.96 3mipA1 ASN 116 HD22 0.09 -0.03 0.02 -0.04 7.74 7.77 3mipA1 LEU 117 H -0.10 0.45 -0.13 -0.55 8.37 8.04 3mipA1 LEU 117 HA -0.04 0.09 0.60 -0.75 4.35 4.25 3mipA1 LEU 117 HB2 -0.11 0.02 0.00 -0.04 1.64 1.51 3mipA1 LEU 117 HB3 -0.08 -0.09 0.10 -0.04 1.64 1.54 3mipA1 LEU 117 HG -0.43 0.35 0.04 -0.04 1.64 1.56 3mipA1 LEU 117 HD13 -0.30 -0.03 -0.07 -0.04 0.93 0.48 3mipA1 LEU 117 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.59 3mipA1 TYR 118 H 0.10 0.37 -0.29 -0.55 8.29 7.92 3mipA1 TYR 118 HA -0.05 -0.01 0.34 -0.75 4.56 4.09 3mipA1 TYR 118 HB2 -0.04 0.12 0.04 -0.04 3.06 3.13 3mipA1 TYR 118 HB3 -0.01 0.08 0.06 -0.04 2.98 3.06 3mipA1 TYR 118 HD2 -0.03 0.02 -0.07 -0.04 7.15 7.03 3mipA1 TYR 118 HE2 0.05 -0.04 0.02 -0.04 6.85 6.84 3mipA1 PRO 119 HA -0.06 0.06 0.45 -0.51 4.44 4.38 3mipA1 PRO 119 HB2 0.00 0.04 -0.02 -0.04 2.28 2.27 3mipA1 PRO 119 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 3mipA1 PRO 119 HG2 0.04 0.11 0.07 -0.04 2.03 2.20 3mipA1 PRO 119 HG3 0.08 -0.00 0.06 -0.04 2.03 2.13 3mipA1 PRO 119 HD2 0.04 0.26 -0.17 -0.04 3.68 3.77 3mipA1 PRO 119 HD3 0.15 0.17 0.09 -0.04 3.65 4.02 3mipA1 GLN 120 H -0.03 0.23 -0.27 -0.55 8.47 7.86 3mipA1 GLN 120 HA -0.02 0.14 0.63 -0.75 4.36 4.35 3mipA1 GLN 120 HB2 -0.01 0.06 0.06 -0.04 2.15 2.22 3mipA1 GLN 120 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.95 3mipA1 GLN 120 HG2 -0.01 0.04 0.00 -0.04 2.40 2.39 3mipA1 GLN 120 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.35 3mipA1 GLN 120 HE21 -0.01 0.02 -0.10 -0.04 6.97 6.84 3mipA1 GLN 120 HE22 -0.00 0.00 -0.12 -0.04 7.69 7.53 3mipA1 ALA 121 H -0.07 0.36 -0.22 -0.55 8.40 7.92 3mipA1 ALA 121 HA 0.04 0.01 0.42 -0.75 4.34 4.05 3mipA1 ALA 121 HB3 -0.04 -0.00 -0.12 -0.04 1.41 1.21 3mipA1 GLN 122 H -0.14 0.25 -0.42 -0.55 8.47 7.61 3mipA1 GLN 122 HA -0.07 0.00 0.32 -0.75 4.36 3.87 3mipA1 GLN 122 HB2 -0.23 0.13 0.15 -0.04 2.15 2.16 3mipA1 GLN 122 HB3 -0.08 -0.06 0.11 -0.04 2.02 1.95 3mipA1 GLN 122 HG2 -0.06 -0.01 0.01 -0.04 2.40 2.30 3mipA1 GLN 122 HG3 -0.05 -0.03 -0.13 -0.04 2.39 2.14 3mipA1 GLN 122 HE21 0.18 -0.04 0.01 -0.04 6.97 7.08 3mipA1 GLN 122 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 3mipA1 LYS 123 H -0.03 0.20 -0.17 -0.55 8.42 7.88 3mipA1 LYS 123 HA -0.04 0.14 0.91 -0.75 4.32 4.58 3mipA1 LYS 123 HB2 -0.03 0.03 0.19 -0.04 1.87 2.02 3mipA1 LYS 123 HB3 -0.04 -0.00 0.20 -0.04 1.79 1.91 3mipA1 LYS 123 HG2 -0.05 -0.00 0.05 -0.04 1.46 1.42 3mipA1 LYS 123 HG3 -0.06 0.01 -0.03 -0.04 1.46 1.34 3mipA1 LYS 123 HD2 -0.05 -0.06 -0.14 -0.04 1.69 1.40 3mipA1 LYS 123 HD3 -0.04 0.05 0.04 -0.04 1.68 1.69 3mipA1 LYS 123 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 3mipA1 LYS 123 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 3mipA1 ASN 124 H 0.05 0.45 -0.48 -0.55 8.53 8.00 3mipA1 ASN 124 HA -0.00 0.13 0.57 -0.75 4.76 4.70 3mipA1 ASN 124 HB2 0.01 0.21 -0.11 -0.04 2.88 2.95 3mipA1 ASN 124 HB3 0.04 0.05 0.10 -0.04 2.79 2.95 3mipA1 ASN 124 HD21 0.02 -0.04 0.03 -0.04 7.03 7.01 3mipA1 ASN 124 HD22 0.01 0.12 0.05 -0.04 7.74 7.87 3mipA1 PRO 125 HA 0.16 0.06 0.35 -0.51 4.44 4.50 3mipA1 PRO 125 HB2 -0.08 0.12 0.08 -0.04 2.28 2.36 3mipA1 PRO 125 HB3 -0.51 0.04 0.06 -0.04 2.02 1.57 3mipA1 PRO 125 HG2 -0.20 0.14 0.10 -0.04 2.03 2.03 3mipA1 PRO 125 HG3 -0.32 0.02 0.08 -0.04 2.03 1.77 3mipA1 PRO 125 HD2 -0.05 0.15 0.16 -0.04 3.68 3.90 3mipA1 PRO 125 HD3 -0.08 0.13 -0.01 -0.04 3.65 3.66 3mipA1 SER 126 H 0.07 0.15 -0.21 -0.55 8.46 7.92 3mipA1 SER 126 HA 0.15 0.09 0.50 -0.75 4.49 4.48 3mipA1 SER 126 HB2 0.08 0.01 0.05 -0.04 3.95 4.05 3mipA1 SER 126 HB3 0.06 0.06 0.10 -0.04 3.93 4.11 3mipA1 LYS 127 H 0.10 0.24 -0.04 -0.55 8.42 8.16 3mipA1 LYS 127 HA 0.08 0.02 0.56 -0.75 4.32 4.22 3mipA1 LYS 127 HB2 0.06 0.17 0.14 -0.04 1.87 2.20 3mipA1 LYS 127 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.72 3mipA1 LYS 127 HG2 0.04 -0.03 0.01 -0.04 1.46 1.43 3mipA1 LYS 127 HG3 0.04 -0.03 0.00 -0.04 1.46 1.43 3mipA1 LYS 127 HD2 0.02 0.14 -0.10 -0.04 1.69 1.70 3mipA1 LYS 127 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.53 3mipA1 LYS 127 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3mipA1 LYS 127 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 3mipA1 PHE 128 H 0.27 0.69 0.00 -0.55 8.34 8.75 3mipA1 PHE 128 HA 0.06 0.00 0.41 -0.75 4.62 4.34 3mipA1 PHE 128 HB2 0.09 0.27 0.02 -0.04 3.15 3.49 3mipA1 PHE 128 HB3 0.24 0.03 -0.02 -0.04 3.06 3.27 3mipA1 PHE 128 HD2 0.07 0.10 -0.16 -0.04 7.28 7.25 3mipA1 PHE 128 HE2 0.11 -0.03 -0.03 -0.04 7.38 7.38 3mipA1 PHE 128 HZ 0.21 0.03 -0.11 -0.04 7.32 7.40 3mipA1 LEU 129 H 0.26 0.31 -0.69 -0.55 8.37 7.69 3mipA1 LEU 129 HA 0.16 0.04 0.53 -0.75 4.35 4.33 3mipA1 LEU 129 HB2 0.20 0.27 0.17 -0.04 1.64 2.24 3mipA1 LEU 129 HB3 0.28 -0.07 -0.03 -0.04 1.64 1.78 3mipA1 LEU 129 HG 0.17 0.11 -0.03 -0.04 1.64 1.85 3mipA1 LEU 129 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.94 3mipA1 LEU 129 HD23 -0.41 -0.02 -0.07 -0.04 0.89 0.35 3mipA1 ASP 130 H 0.13 0.36 0.01 -0.55 8.40 8.35 3mipA1 ASP 130 HA 0.04 0.01 0.46 -0.75 4.63 4.39 3mipA1 ASP 130 HB2 0.03 0.16 0.20 -0.04 2.71 3.05 3mipA1 ASP 130 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 3mipA1 LEU 131 H -0.02 0.58 -0.19 -0.55 8.37 8.20 3mipA1 LEU 131 HA -0.06 -0.00 0.34 -0.75 4.35 3.87 3mipA1 LEU 131 HB2 -0.13 0.15 0.08 -0.04 1.64 1.69 3mipA1 LEU 131 HB3 -0.34 0.11 -0.05 -0.04 1.64 1.31 3mipA1 LEU 131 HG -0.07 -0.09 0.01 -0.04 1.64 1.44 3mipA1 LEU 131 HD13 -0.06 0.04 -0.15 -0.04 0.93 0.72 3mipA1 LEU 131 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 3mipA1 VAL 132 H -0.04 0.40 -0.44 -0.55 8.24 7.61 3mipA1 VAL 132 HA -0.06 0.01 0.39 -0.75 4.13 3.71 3mipA1 VAL 132 HB 0.06 0.15 0.14 -0.04 2.12 2.42 3mipA1 VAL 132 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.66 3mipA1 VAL 132 HG23 -0.07 0.02 -0.05 -0.04 0.95 0.82 3mipA1 LYS 133 H 0.03 0.53 -0.44 -0.55 8.42 7.99 3mipA1 LYS 133 HA 0.01 -0.04 0.58 -0.75 4.32 4.11 3mipA1 LYS 133 HB2 -0.12 0.12 0.17 -0.04 1.87 1.99 3mipA1 LYS 133 HB3 -0.07 0.09 0.14 -0.04 1.79 1.90 3mipA1 LYS 133 HG2 -0.17 0.00 -0.04 -0.04 1.46 1.21 3mipA1 LYS 133 HG3 -0.22 -0.09 0.07 -0.04 1.46 1.17 3mipA1 LYS 133 HD2 -0.45 0.01 -0.02 -0.04 1.69 1.19 3mipA1 LYS 133 HD3 -1.39 -0.05 -0.02 -0.04 1.68 0.19 3mipA1 LYS 133 HE2 -0.31 0.07 -0.02 -0.04 2.99 2.70 3mipA1 LYS 133 HE3 -0.20 0.01 0.03 -0.04 2.99 2.80 3mipA1 ILE 134 H -0.00 0.47 -0.00 -0.55 8.25 8.16 3mipA1 ILE 134 HA 0.01 0.01 0.46 -0.75 4.18 3.90 3mipA1 ILE 134 HB 0.02 0.13 0.05 -0.04 1.89 2.05 3mipA1 ILE 134 HG12 0.09 -0.04 0.03 -0.04 1.49 1.52 3mipA1 ILE 134 HG13 0.03 0.20 0.12 -0.04 1.21 1.52 3mipA1 ILE 134 HG23 0.09 -0.01 -0.02 -0.04 0.93 0.96 3mipA1 ILE 134 HD13 0.21 -0.00 -0.06 -0.04 0.88 0.99 3mipA1 VAL 135 H -0.01 0.41 -0.35 -0.55 8.24 7.74 3mipA1 VAL 135 HA -0.00 0.01 0.34 -0.75 4.13 3.73 3mipA1 VAL 135 HB -0.01 0.14 0.02 -0.04 2.12 2.23 3mipA1 VAL 135 HG13 0.01 -0.02 -0.34 -0.04 0.97 0.57 3mipA1 VAL 135 HG23 -0.03 0.05 -0.07 -0.04 0.95 0.86 3mipA1 ASP 136 H 0.00 0.32 -0.44 -0.55 8.40 7.73 3mipA1 ASP 136 HA 0.01 -0.03 0.49 -0.75 4.63 4.34 3mipA1 ASP 136 HB2 0.00 0.24 0.28 -0.04 2.71 3.19 3mipA1 ASP 136 HB3 -0.00 0.05 -0.09 -0.04 2.70 2.62 3mipA1 ASP 137 H -0.01 0.66 0.07 -0.55 8.40 8.57 3mipA1 ASP 137 HA -0.02 0.02 0.35 -0.75 4.63 4.23 3mipA1 ASP 137 HB2 -0.03 0.01 0.09 -0.04 2.71 2.74 3mipA1 ASP 137 HB3 -0.01 0.04 0.20 -0.04 2.70 2.89 3mipA1 VAL 138 H -0.00 0.77 -0.09 -0.55 8.24 8.37 3mipA1 VAL 138 HA -0.00 -0.03 0.45 -0.75 4.13 3.79 3mipA1 VAL 138 HB 0.01 0.12 0.13 -0.04 2.12 2.33 3mipA1 VAL 138 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 3mipA1 VAL 138 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 3mipA1 GLN 139 H 0.01 0.44 -0.09 -0.55 8.47 8.29 3mipA1 GLN 139 HA 0.02 0.02 0.43 -0.75 4.36 4.08 3mipA1 GLN 139 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 3mipA1 GLN 139 HB3 0.01 -0.03 0.15 -0.04 2.02 2.11 3mipA1 GLN 139 HG2 0.04 0.02 0.21 -0.04 2.40 2.63 3mipA1 GLN 139 HG3 0.02 0.53 0.31 -0.04 2.39 3.21 3mipA1 GLN 139 HE21 0.03 -0.16 0.09 -0.04 6.97 6.89 3mipA1 GLN 139 HE22 0.06 0.45 0.28 -0.04 7.69 8.44 3mipA1 ASN 140 H -0.00 0.42 -0.48 -0.55 8.53 7.92 3mipA1 ASN 140 HA -0.01 0.00 0.55 -0.75 4.76 4.55 3mipA1 ASN 140 HB2 -0.01 0.20 0.21 -0.04 2.88 3.24 3mipA1 ASN 140 HB3 -0.01 -0.05 -0.01 -0.04 2.79 2.67 3mipA1 ASN 140 HD21 -0.01 -0.00 -0.17 -0.04 7.03 6.81 3mipA1 ASN 140 HD22 -0.01 -0.04 -0.10 -0.04 7.74 7.55 3mipA1 LEU 141 H -0.01 0.59 0.12 -0.55 8.37 8.52 3mipA1 LEU 141 HA -0.01 -0.03 0.49 -0.75 4.35 4.05 3mipA1 LEU 141 HB2 -0.01 0.26 0.26 -0.04 1.64 2.11 3mipA1 LEU 141 HB3 -0.02 -0.08 0.10 -0.04 1.64 1.60 3mipA1 LEU 141 HG -0.01 0.19 0.07 -0.04 1.64 1.85 3mipA1 LEU 141 HD13 -0.02 -0.07 -0.05 -0.04 0.93 0.75 3mipA1 LEU 141 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.87 3mipA1 ASN 142 H -0.01 0.26 -0.50 -0.55 8.53 7.74 3mipA1 ASN 142 HA -0.02 0.08 0.60 -0.75 4.76 4.66 3mipA1 ASN 142 HB2 -0.01 0.06 0.16 -0.04 2.88 3.05 3mipA1 ASN 142 HB3 -0.02 -0.07 0.23 -0.04 2.79 2.88 3mipA1 ASN 142 HD21 0.05 0.55 0.16 -0.04 7.03 7.76 3mipA1 ASN 142 HD22 0.04 -0.12 0.04 -0.04 7.74 7.67 3mipA1 LYS 143 H -0.02 0.45 -0.56 -0.55 8.42 7.74 3mipA1 LYS 143 HA -0.02 0.11 1.00 -0.75 4.32 4.65 3mipA1 LYS 143 HB2 -0.01 0.19 0.02 -0.04 1.87 2.03 3mipA1 LYS 143 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.74 3mipA1 LYS 143 HG2 -0.01 -0.08 -0.00 -0.04 1.46 1.32 3mipA1 LYS 143 HG3 -0.01 0.37 -0.21 -0.04 1.46 1.57 3mipA1 LYS 143 HD2 -0.01 -0.10 -0.00 -0.04 1.69 1.54 3mipA1 LYS 143 HD3 -0.01 -0.01 -0.14 -0.04 1.68 1.48 3mipA1 LYS 143 HE2 -0.01 0.05 -0.16 -0.04 2.99 2.83 3mipA1 LYS 143 HE3 -0.01 -0.21 0.08 -0.04 2.99 2.81 3mipA1 ARG 144 H -0.02 0.10 0.18 -0.55 8.46 8.17 3mipA1 ARG 144 HA -0.01 0.16 0.80 -0.75 4.34 4.53 3mipA1 ARG 144 HB2 -0.01 0.03 0.19 -0.04 1.90 2.07 3mipA1 ARG 144 HB3 -0.01 -0.20 0.01 -0.04 1.80 1.56 3mipA1 ARG 144 HG2 -0.01 0.01 0.09 -0.04 1.67 1.71 3mipA1 ARG 144 HG3 -0.01 0.07 0.06 -0.04 1.67 1.74 3mipA1 ARG 144 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 3mipA1 ARG 144 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3mipA1 ALA 145 H -0.01 0.19 0.15 -0.55 8.40 8.18 3mipA1 ALA 145 HA -0.01 0.14 0.36 -0.75 4.34 4.07 3mipA1 ALA 145 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3mipA1 ASP 146 H -0.01 -0.10 -0.83 -0.55 8.40 6.91 3mipA1 ASP 146 HA -0.01 0.21 0.76 -0.75 4.63 4.84 3mipA1 ASP 146 HB2 -0.01 0.01 0.09 -0.04 2.71 2.77 3mipA1 ASP 146 HB3 -0.01 -0.04 -0.04 -0.04 2.70 2.57 3mipA1 GLU 147 H -0.01 0.60 -0.07 -0.55 8.60 8.58 3mipA1 GLU 147 HA -0.01 0.08 0.67 -0.75 4.29 4.27 3mipA1 GLU 147 HB2 -0.01 -0.04 0.21 -0.04 2.09 2.20 3mipA1 GLU 147 HB3 -0.01 0.11 -0.00 -0.04 1.99 2.05 3mipA1 GLU 147 HG2 -0.01 -0.01 0.12 -0.04 2.34 2.39 3mipA1 GLU 147 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 3mipA1 LEU 148 H -0.01 0.07 0.12 -0.55 8.37 8.00 3mipA1 LEU 148 HA -0.00 0.07 0.47 -0.75 4.35 4.13 3mipA1 LEU 148 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.70 3mipA1 LEU 148 HB3 -0.00 0.02 -0.13 -0.04 1.64 1.49 3mipA1 LEU 148 HG -0.00 0.03 0.01 -0.04 1.64 1.64 3mipA1 LEU 148 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 3mipA1 LEU 148 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 3mipA1 LYS 149 H -0.00 0.12 0.14 -0.55 8.42 8.13 3mipA1 LYS 149 HA -0.01 0.06 0.37 -0.75 4.32 3.99 3mipA1 LYS 149 HB2 -0.00 -0.05 0.18 -0.04 1.87 1.95 3mipA1 LYS 149 HB3 -0.00 0.03 0.00 -0.04 1.79 1.77 3mipA1 LYS 149 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 3mipA1 LYS 149 HG3 -0.01 0.08 0.04 -0.04 1.46 1.53 3mipA1 LYS 149 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 3mipA1 LYS 149 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 3mipA1 LYS 149 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 3mipA1 LYS 149 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 3mipA1 SER 150 H -0.00 0.17 0.14 -0.55 8.46 8.22 3mipA1 SER 150 HA 0.00 0.02 0.27 -0.75 4.49 4.02 3mipA1 SER 150 HB2 0.00 0.10 0.09 -0.04 3.95 4.10 3mipA1 SER 150 HB3 0.00 -0.17 0.01 -0.04 3.93 3.74 3mipA1 THR 151 H -0.00 0.12 0.07 -0.55 8.28 7.92 3mipA1 THR 151 HA 0.03 0.16 0.90 -0.75 4.39 4.73 3mipA1 THR 151 HB 0.01 0.27 -0.14 -0.04 4.32 4.42 3mipA1 THR 151 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.16 3mipA1 ASN 152 H 0.01 0.22 0.05 -0.55 8.53 8.26 3mipA1 ASN 152 HA -0.07 0.15 0.58 -0.75 4.76 4.67 3mipA1 ASN 152 HB2 -0.01 0.06 0.06 -0.04 2.88 2.95 3mipA1 ASN 152 HB3 -0.06 0.05 -0.02 -0.04 2.79 2.72 3mipA1 ASN 152 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 3mipA1 ASN 152 HD22 -0.00 0.05 -0.05 -0.04 7.74 7.69 3mipA1 TYR 153 H 0.10 0.13 -0.11 -0.55 8.29 7.86 3mipA1 TYR 153 HA -0.08 0.13 0.33 -0.75 4.56 4.19 3mipA1 TYR 153 HB2 -0.04 0.06 -0.05 -0.04 3.06 2.99 3mipA1 TYR 153 HB3 -0.03 -0.00 0.04 -0.04 2.98 2.94 3mipA1 TYR 153 HD2 -0.02 0.09 -0.14 -0.04 7.15 7.03 3mipA1 TYR 153 HE2 0.00 0.00 -0.12 -0.04 6.85 6.69 3mipA1 ASP 154 H 0.04 0.10 -0.32 -0.55 8.40 7.67 3mipA1 ASP 154 HA -0.19 0.10 0.48 -0.75 4.63 4.27 3mipA1 ASP 154 HB2 0.02 0.06 0.07 -0.04 2.71 2.82 3mipA1 ASP 154 HB3 -0.01 0.04 0.03 -0.04 2.70 2.72 3mipA1 ARG 155 H -0.10 0.28 -0.22 -0.55 8.46 7.87 3mipA1 ARG 155 HA -0.08 0.14 0.72 -0.75 4.34 4.36 3mipA1 ARG 155 HB2 -0.08 0.06 0.12 -0.04 1.90 1.96 3mipA1 ARG 155 HB3 -0.07 0.01 0.03 -0.04 1.80 1.73 3mipA1 ARG 155 HG2 -0.03 -0.00 0.01 -0.04 1.67 1.60 3mipA1 ARG 155 HG3 -0.04 -0.04 -0.05 -0.04 1.67 1.51 3mipA1 ARG 155 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 3mipA1 ARG 155 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3mipA1 LEU 156 H -0.25 0.38 -0.21 -0.55 8.37 7.74 3mipA1 LEU 156 HA -0.36 0.13 0.68 -0.75 4.35 4.05 3mipA1 LEU 156 HB2 -0.34 0.31 0.17 -0.04 1.64 1.74 3mipA1 LEU 156 HB3 -0.66 -0.02 -0.10 -0.04 1.64 0.82 3mipA1 LEU 156 HG -0.38 -0.01 -0.06 -0.04 1.64 1.14 3mipA1 LEU 156 HD13 -0.62 -0.00 -0.07 -0.04 0.93 0.19 3mipA1 LEU 156 HD23 -0.65 0.01 -0.10 -0.04 0.89 0.11 3mipA1 LEU 157 H -0.43 0.45 -0.11 -0.55 8.37 7.74 3mipA1 LEU 157 HA -0.25 0.06 0.42 -0.75 4.35 3.83 3mipA1 LEU 157 HB2 -0.56 0.08 0.13 -0.04 1.64 1.25 3mipA1 LEU 157 HB3 -0.34 0.01 0.18 -0.04 1.64 1.44 3mipA1 LEU 157 HG -0.08 -0.04 -0.38 -0.04 1.64 1.09 3mipA1 LEU 157 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 3mipA1 LEU 157 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 3mipA1 GLU 158 H -0.14 0.37 -0.10 -0.55 8.60 8.18 3mipA1 GLU 158 HA -0.03 -0.00 0.39 -0.75 4.29 3.89 3mipA1 GLU 158 HB2 -0.06 0.21 0.19 -0.04 2.09 2.39 3mipA1 GLU 158 HB3 -0.06 0.09 0.01 -0.04 1.99 1.99 3mipA1 GLU 158 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 3mipA1 GLU 158 HG3 -0.01 -0.01 -0.13 -0.04 2.34 2.15 3mipA1 GLU 159 H -0.08 0.23 -0.77 -0.55 8.60 7.43 3mipA1 GLU 159 HA 0.05 0.02 0.39 -0.75 4.29 3.99 3mipA1 GLU 159 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 3mipA1 GLU 159 HB3 -0.04 0.12 0.15 -0.04 1.99 2.18 3mipA1 GLU 159 HG2 0.29 0.02 -0.31 -0.04 2.34 2.30 3mipA1 GLU 159 HG3 0.13 -0.03 -0.00 -0.04 2.34 2.39 3mipA1 PHE 160 H 0.10 0.56 -0.03 -0.55 8.34 8.42 3mipA1 PHE 160 HA -0.01 0.08 0.48 -0.75 4.62 4.41 3mipA1 PHE 160 HB2 -0.04 0.10 0.19 -0.04 3.15 3.37 3mipA1 PHE 160 HB3 -0.02 -0.12 -0.14 -0.04 3.06 2.74 3mipA1 PHE 160 HD2 0.00 -0.02 -0.15 -0.04 7.28 7.08 3mipA1 PHE 160 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 3mipA1 PHE 160 HZ -0.21 -0.03 -0.06 -0.04 7.32 6.98 3mipA1 LEU 161 H 0.10 0.59 -0.20 -0.55 8.37 8.32 3mipA1 LEU 161 HA 0.05 -0.13 0.64 -0.75 4.35 4.16 3mipA1 LEU 161 HB2 0.03 0.16 0.11 -0.04 1.64 1.90 3mipA1 LEU 161 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 3mipA1 LEU 161 HG 0.04 -0.00 -0.11 -0.04 1.64 1.53 3mipA1 LEU 161 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 3mipA1 LEU 161 HD23 0.03 -0.05 -0.00 -0.04 0.89 0.82 3mipA1 LYS 162 H 0.05 0.57 0.01 -0.55 8.42 8.49 3mipA1 LYS 162 HA 0.02 0.00 0.39 -0.75 4.32 3.98 3mipA1 LYS 162 HB2 0.03 0.21 0.22 -0.04 1.87 2.30 3mipA1 LYS 162 HB3 0.04 0.05 0.00 -0.04 1.79 1.84 3mipA1 LYS 162 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 3mipA1 LYS 162 HG3 0.02 -0.01 0.08 -0.04 1.46 1.50 3mipA1 LYS 162 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3mipA1 LYS 162 HD3 0.01 0.00 0.06 -0.04 1.68 1.72 3mipA1 LYS 162 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 3mipA1 LYS 162 HE3 0.01 0.21 0.09 -0.04 2.99 3.26 3mipA1 ALA 163 H 0.06 0.06 -1.01 -0.55 8.40 6.96 3mipA1 ALA 163 HA 0.01 0.18 0.84 -0.75 4.34 4.62 3mipA1 ALA 163 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 3mipA1 GLY 164 H 0.01 0.61 -0.24 -0.55 8.43 8.27 3mipA1 GLY 164 HA2 -0.00 -0.06 0.40 -0.51 4.01 3.84 3mipA1 GLY 164 HA3 -0.01 0.03 0.39 -0.51 4.01 3.90 3mipA1 LYS 165 H -0.02 0.81 0.06 -0.55 8.42 8.72 3mipA1 LYS 165 HA -0.09 0.19 0.84 -0.75 4.32 4.50 3mipA1 LYS 165 HB2 -0.30 -0.04 0.05 -0.04 1.87 1.54 3mipA1 LYS 165 HB3 -0.32 -0.11 0.15 -0.04 1.79 1.48 3mipA1 LYS 165 HG2 -0.16 0.09 -0.11 -0.04 1.46 1.24 3mipA1 LYS 165 HG3 -0.14 0.06 -0.17 -0.04 1.46 1.17 3mipA1 LYS 165 HD2 -0.76 -0.05 -0.03 -0.04 1.69 0.80 3mipA1 LYS 165 HD3 -0.46 -0.11 -0.02 -0.04 1.68 1.04 3mipA1 LYS 165 HE2 -0.19 -0.07 -0.04 -0.04 2.99 2.65 3mipA1 LYS 165 HE3 -0.13 0.05 0.00 -0.04 2.99 2.87 3mipA1 ILE 166 H 0.00 0.05 -0.15 -0.55 8.25 7.60 3mipA1 ILE 166 HA 0.01 0.09 -0.03 -0.75 4.18 3.49 3mipA1 ILE 166 HB 0.03 0.32 0.30 -0.04 1.89 2.50 3mipA1 ILE 166 HG12 0.02 0.01 0.03 -0.04 1.49 1.51 3mipA1 ILE 166 HG13 0.05 -0.04 0.01 -0.04 1.21 1.19 3mipA1 ILE 166 HG23 0.09 -0.02 -0.25 -0.04 0.93 0.71 3mipA1 ILE 166 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86