============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 34 0.900 53.300 8.996 57.022 -99.200 -91.000 TRP 35 1.040 61.037 11.889 56.419 -99.200 -91.000 TRP6 35 1.020 62.196 13.852 57.009 -99.200 -91.000 TYR 36 0.840 53.912 14.115 52.973 -99.200 -91.000 HIS 41 0.900 54.154 28.550 41.707 -99.200 -91.000 TYR 50 0.840 52.193 4.396 58.159 -99.200 -91.000 PHE 62 1.000 64.903 11.667 47.292 -99.200 -91.000 PHE 71 1.000 60.450 9.751 63.882 -99.200 -91.000 PHE 83 1.000 70.020 20.408 44.735 -99.200 -91.000 TYR 86 0.840 63.643 17.028 50.030 -99.200 -91.000 PHE 87 1.000 57.159 21.255 53.592 -99.200 -91.000 TRP 94 1.040 43.229 13.110 63.617 -99.200 -91.000 TRP6 94 1.020 43.857 10.943 64.292 -99.200 -91.000 PHE 98 1.000 51.539 18.565 56.994 -99.200 -91.000 PHE 118 1.000 68.079 49.670 34.276 -99.200 -91.000 PHE 135 1.000 66.143 45.243 36.682 -99.200 -91.000 PHE 139 1.000 72.602 38.193 44.212 -99.200 -91.000 TYR 140 0.840 75.582 30.009 45.665 -99.200 -91.000 TRP 148 1.040 67.938 51.846 46.722 -99.200 -91.000 TRP6 148 1.020 68.304 52.651 44.538 -99.200 -91.000 TRP 163 1.040 66.932 38.580 47.295 -99.200 -91.000 TRP6 163 1.020 65.862 40.174 48.631 -99.200 -91.000 TYR 173 0.840 69.874 32.212 45.146 -99.200 -91.000 TYR 186 0.840 64.289 61.924 39.798 -99.200 -91.000 HIS 189 0.900 66.858 64.998 47.478 -99.200 -91.000 TYR 192 0.840 67.932 60.105 43.212 -99.200 -91.000 HIS 198 0.900 77.364 38.509 46.788 -99.200 -91.000 PHE 209 1.000 69.937 59.535 37.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mlcA1 ASP 1 HA 0.01 -0.02 0.09 -0.75 4.63 3.96 1mlcA1 ASP 1 HB2 0.01 -0.05 -0.20 -0.04 2.71 2.42 1mlcA1 ASP 1 HB3 -0.00 0.03 -0.10 -0.04 2.70 2.58 1mlcA1 ILE 2 H -0.02 0.17 -0.05 -0.55 8.25 7.80 1mlcA1 ILE 2 HA -0.00 0.07 0.54 -0.75 4.18 4.04 1mlcA1 ILE 2 HB -0.05 -0.00 0.08 -0.04 1.89 1.87 1mlcA1 ILE 2 HG12 0.00 0.05 -0.12 -0.04 1.49 1.38 1mlcA1 ILE 2 HG13 -0.00 0.04 -0.13 -0.04 1.21 1.07 1mlcA1 ILE 2 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.66 1mlcA1 ILE 2 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.70 1mlcA1 GLU 3 H 0.00 0.19 0.09 -0.55 8.60 8.33 1mlcA1 GLU 3 HA -0.00 0.13 0.71 -0.75 4.29 4.38 1mlcA1 GLU 3 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1mlcA1 GLU 3 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 1mlcA1 GLU 3 HG2 0.01 0.10 -0.10 -0.04 2.34 2.30 1mlcA1 GLU 3 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 1mlcA1 LEU 4 H -0.01 0.25 0.06 -0.55 8.37 8.12 1mlcA1 LEU 4 HA 0.01 0.31 0.92 -0.75 4.35 4.84 1mlcA1 LEU 4 HB2 -0.03 -0.02 -0.15 -0.04 1.64 1.40 1mlcA1 LEU 4 HB3 -0.03 -0.02 -0.19 -0.04 1.64 1.36 1mlcA1 LEU 4 HG -0.17 -0.01 -0.33 -0.04 1.64 1.09 1mlcA1 LEU 4 HD13 -0.05 -0.02 -0.27 -0.04 0.93 0.55 1mlcA1 LEU 4 HD23 -0.10 -0.02 -0.33 -0.04 0.89 0.40 1mlcA1 THR 5 H 0.04 0.72 0.25 -0.55 8.28 8.74 1mlcA1 THR 5 HA 0.04 0.03 0.95 -0.75 4.39 4.66 1mlcA1 THR 5 HB 0.04 0.03 0.09 -0.04 4.32 4.43 1mlcA1 THR 5 HG23 0.03 0.03 -0.20 -0.04 1.22 1.04 1mlcA1 GLN 6 H 0.06 0.11 0.21 -0.55 8.47 8.30 1mlcA1 GLN 6 HA 0.10 0.36 0.95 -0.75 4.36 5.02 1mlcA1 GLN 6 HB2 0.09 -0.14 0.01 -0.04 2.15 2.06 1mlcA1 GLN 6 HB3 0.12 0.16 -0.16 -0.04 2.02 2.10 1mlcA1 GLN 6 HG2 0.12 0.29 0.08 -0.04 2.40 2.85 1mlcA1 GLN 6 HG3 0.04 -0.15 -0.14 -0.04 2.39 2.10 1mlcA1 GLN 6 HE21 0.26 0.09 -0.21 -0.04 6.97 7.08 1mlcA1 GLN 6 HE22 0.39 0.11 -0.16 -0.04 7.69 7.99 1mlcA1 SER 7 H 0.11 0.50 0.23 -0.55 8.46 8.75 1mlcA1 SER 7 HA 0.05 -0.08 0.61 -0.75 4.49 4.32 1mlcA1 SER 7 HB2 0.05 0.03 -0.07 -0.04 3.95 3.92 1mlcA1 SER 7 HB3 0.04 -0.01 0.06 -0.04 3.93 3.97 1mlcA1 PRO 8 HA 0.04 0.03 0.43 -0.51 4.44 4.44 1mlcA1 PRO 8 HB2 0.03 0.32 -0.02 -0.04 2.28 2.56 1mlcA1 PRO 8 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 1mlcA1 PRO 8 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 1mlcA1 PRO 8 HG3 0.02 -0.00 0.01 -0.04 2.03 2.02 1mlcA1 PRO 8 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 1mlcA1 PRO 8 HD3 0.03 0.22 0.34 -0.04 3.65 4.20 1mlcA1 ALA 9 H 0.03 0.10 0.17 -0.55 8.40 8.15 1mlcA1 ALA 9 HA 0.04 0.26 0.56 -0.75 4.34 4.45 1mlcA1 ALA 9 HB3 0.02 -0.01 0.14 -0.04 1.41 1.51 1mlcA1 THR 10 H 0.02 0.07 0.04 -0.55 8.28 7.86 1mlcA1 THR 10 HA 0.04 0.42 1.08 -0.75 4.39 5.18 1mlcA1 THR 10 HB 0.01 -0.05 -0.11 -0.04 4.32 4.12 1mlcA1 THR 10 HG23 0.03 -0.02 0.03 -0.04 1.22 1.22 1mlcA1 LEU 11 H 0.05 0.50 0.24 -0.55 8.37 8.62 1mlcA1 LEU 11 HA 0.04 0.03 0.68 -0.75 4.35 4.34 1mlcA1 LEU 11 HB2 0.03 0.08 -0.41 -0.04 1.64 1.30 1mlcA1 LEU 11 HB3 0.05 0.04 -0.01 -0.04 1.64 1.68 1mlcA1 LEU 11 HG 0.05 -0.02 -0.24 -0.04 1.64 1.38 1mlcA1 LEU 11 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 1mlcA1 LEU 11 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 1mlcA1 SER 12 H 0.05 0.18 0.13 -0.55 8.46 8.26 1mlcA1 SER 12 HA 0.06 0.31 0.77 -0.75 4.49 4.88 1mlcA1 SER 12 HB2 0.08 -0.03 0.08 -0.04 3.95 4.04 1mlcA1 SER 12 HB3 0.12 0.04 -0.17 -0.04 3.93 3.88 1mlcA1 VAL 13 H 0.06 0.61 0.20 -0.55 8.24 8.55 1mlcA1 VAL 13 HA 0.05 0.07 0.75 -0.75 4.13 4.25 1mlcA1 VAL 13 HB 0.06 0.03 -0.19 -0.04 2.12 1.98 1mlcA1 VAL 13 HG13 0.27 0.01 -0.20 -0.04 0.97 1.01 1mlcA1 VAL 13 HG23 0.08 -0.00 -0.19 -0.04 0.95 0.80 1mlcA1 THR 14 H 0.04 0.11 0.14 -0.55 8.28 8.02 1mlcA1 THR 14 HA 0.00 0.20 0.72 -0.75 4.39 4.56 1mlcA1 THR 14 HB 0.02 -0.05 0.06 -0.04 4.32 4.30 1mlcA1 THR 14 HG23 -0.00 0.06 -0.00 -0.04 1.22 1.24 1mlcA1 PRO 15 HA 0.15 0.15 0.33 -0.51 4.44 4.56 1mlcA1 PRO 15 HB2 0.06 -0.01 0.03 -0.04 2.28 2.31 1mlcA1 PRO 15 HB3 0.13 -0.05 -0.03 -0.04 2.02 2.03 1mlcA1 PRO 15 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 1mlcA1 PRO 15 HG3 0.21 0.05 -0.02 -0.04 2.03 2.22 1mlcA1 PRO 15 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 1mlcA1 PRO 15 HD3 0.01 0.21 0.29 -0.04 3.65 4.12 1mlcA1 GLY 16 H -0.01 0.98 0.35 -0.55 8.43 9.21 1mlcA1 GLY 16 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 1mlcA1 GLY 16 HA3 -0.01 0.11 0.57 -0.51 4.01 4.17 1mlcA1 ASP 17 H 0.00 0.39 -0.28 -0.55 8.40 7.97 1mlcA1 ASP 17 HA -0.02 0.05 0.59 -0.75 4.63 4.50 1mlcA1 ASP 17 HB2 0.01 0.19 0.06 -0.04 2.71 2.94 1mlcA1 ASP 17 HB3 -0.01 0.12 -0.04 -0.04 2.70 2.72 1mlcA1 SER 18 H -0.04 0.16 0.23 -0.55 8.46 8.26 1mlcA1 SER 18 HA -0.10 0.29 0.96 -0.75 4.49 4.89 1mlcA1 SER 18 HB2 -0.05 -0.00 0.14 -0.04 3.95 3.99 1mlcA1 SER 18 HB3 -0.07 0.06 0.00 -0.04 3.93 3.87 1mlcA1 VAL 19 H -0.13 0.53 0.22 -0.55 8.24 8.31 1mlcA1 VAL 19 HA -0.07 0.10 0.62 -0.75 4.13 4.03 1mlcA1 VAL 19 HB -0.09 0.06 -0.07 -0.04 2.12 1.98 1mlcA1 VAL 19 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.58 1mlcA1 VAL 19 HG23 -0.17 0.02 -0.10 -0.04 0.95 0.66 1mlcA1 SER 20 H -0.06 0.20 0.14 -0.55 8.46 8.19 1mlcA1 SER 20 HA -0.14 0.27 1.15 -0.75 4.49 5.01 1mlcA1 SER 20 HB2 -0.04 -0.04 0.09 -0.04 3.95 3.92 1mlcA1 SER 20 HB3 -0.05 0.06 -0.07 -0.04 3.93 3.83 1mlcA1 LEU 21 H -0.22 1.09 0.41 -0.55 8.37 9.10 1mlcA1 LEU 21 HA 0.01 0.23 0.94 -0.75 4.35 4.77 1mlcA1 LEU 21 HB2 -0.32 -0.08 0.08 -0.04 1.64 1.27 1mlcA1 LEU 21 HB3 0.15 0.03 0.02 -0.04 1.64 1.79 1mlcA1 LEU 21 HG -0.03 0.01 -0.08 -0.04 1.64 1.50 1mlcA1 LEU 21 HD13 -0.08 0.01 -0.24 -0.04 0.93 0.57 1mlcA1 LEU 21 HD23 -0.41 -0.01 -0.18 -0.04 0.89 0.25 1mlcA1 SER 22 H 0.15 0.52 0.31 -0.55 8.46 8.90 1mlcA1 SER 22 HA 0.21 0.28 1.06 -0.75 4.49 5.29 1mlcA1 SER 22 HB2 0.08 0.03 0.04 -0.04 3.95 4.06 1mlcA1 SER 22 HB3 0.11 -0.08 0.08 -0.04 3.93 3.99 1mlcA1 CYS 23 H 0.36 0.75 0.28 -0.55 8.50 9.34 1mlcA1 CYS 23 HA 0.13 0.17 0.63 -0.75 4.58 4.75 1mlcA1 CYS 23 HB2 -0.07 0.02 -0.20 -0.04 2.97 2.68 1mlcA1 CYS 23 HB3 0.19 -0.04 -0.04 -0.04 2.97 3.04 1mlcA1 ARG 24 H 0.09 0.53 0.21 -0.55 8.46 8.74 1mlcA1 ARG 24 HA 0.11 0.47 1.29 -0.75 4.34 5.45 1mlcA1 ARG 24 HB2 0.03 0.08 0.08 -0.04 1.90 2.05 1mlcA1 ARG 24 HB3 0.05 -0.07 0.03 -0.04 1.80 1.77 1mlcA1 ARG 24 HG2 0.06 0.18 0.17 -0.04 1.67 2.03 1mlcA1 ARG 24 HG3 0.04 -0.03 -0.02 -0.04 1.67 1.61 1mlcA1 ARG 24 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 1mlcA1 ARG 24 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 1mlcA1 ALA 25 H 0.14 0.52 0.28 -0.55 8.40 8.79 1mlcA1 ALA 25 HA 0.05 0.13 0.59 -0.75 4.34 4.35 1mlcA1 ALA 25 HB3 0.15 0.00 0.03 -0.04 1.41 1.54 1mlcA1 SER 26 H 0.02 0.17 0.14 -0.55 8.46 8.24 1mlcA1 SER 26 HA 0.02 0.07 0.31 -0.75 4.49 4.14 1mlcA1 SER 26 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 1mlcA1 SER 26 HB3 0.01 0.10 0.26 -0.04 3.93 4.27 1mlcA1 GLN 27 H 0.03 0.14 -0.48 -0.55 8.47 7.62 1mlcA1 GLN 27 HA 0.02 0.09 0.47 -0.75 4.36 4.19 1mlcA1 GLN 27 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 1mlcA1 GLN 27 HB3 0.02 0.11 -0.39 -0.04 2.02 1.71 1mlcA1 GLN 27 HG2 0.02 -0.13 -0.28 -0.04 2.40 1.97 1mlcA1 GLN 27 HG3 0.02 0.13 -0.34 -0.04 2.39 2.16 1mlcA1 GLN 27 HE21 0.02 0.03 -0.08 -0.04 6.97 6.90 1mlcA1 GLN 27 HE22 0.02 0.03 -0.07 -0.04 7.69 7.62 1mlcA1 SER 28 H 0.03 0.15 0.06 -0.55 8.46 8.16 1mlcA1 SER 28 HA 0.08 0.19 0.31 -0.75 4.49 4.31 1mlcA1 SER 28 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 1mlcA1 SER 28 HB3 0.03 0.06 0.17 -0.04 3.93 4.14 1mlcA1 ILE 29 H 0.15 0.44 0.24 -0.55 8.25 8.53 1mlcA1 ILE 29 HA 0.01 0.17 0.67 -0.75 4.18 4.28 1mlcA1 ILE 29 HB -0.10 -0.08 0.14 -0.04 1.89 1.81 1mlcA1 ILE 29 HG12 0.27 0.17 0.04 -0.04 1.49 1.93 1mlcA1 ILE 29 HG13 0.02 -0.09 -0.44 -0.04 1.21 0.66 1mlcA1 ILE 29 HG23 -0.02 0.10 -0.05 -0.04 0.93 0.91 1mlcA1 ILE 29 HD13 -0.33 0.00 -0.18 -0.04 0.88 0.33 1mlcA1 SER 30 H 0.10 -0.03 -0.21 -0.55 8.46 7.77 1mlcA1 SER 30 HA 0.09 0.02 0.33 -0.75 4.49 4.17 1mlcA1 SER 30 HB2 0.05 0.07 -0.05 -0.04 3.95 3.98 1mlcA1 SER 30 HB3 0.04 0.12 -0.62 -0.04 3.93 3.44 1mlcA1 ASN 31 H 0.07 0.19 0.20 -0.55 8.53 8.43 1mlcA1 ASN 31 HA 0.16 0.12 0.57 -0.75 4.76 4.85 1mlcA1 ASN 31 HB2 0.10 0.01 -0.10 -0.04 2.88 2.85 1mlcA1 ASN 31 HB3 0.07 -0.00 0.11 -0.04 2.79 2.92 1mlcA1 ASN 31 HD21 0.09 0.08 0.05 -0.04 7.03 7.20 1mlcA1 ASN 31 HD22 0.10 -0.00 0.02 -0.04 7.74 7.82 1mlcA1 ASN 32 H -0.08 0.43 -0.25 -0.55 8.53 8.09 1mlcA1 ASN 32 HA -0.01 0.14 0.65 -0.75 4.76 4.78 1mlcA1 ASN 32 HB2 -0.07 0.41 0.26 -0.04 2.88 3.44 1mlcA1 ASN 32 HB3 -0.13 -0.33 0.25 -0.04 2.79 2.55 1mlcA1 ASN 32 HD21 0.05 0.04 -0.04 -0.04 7.03 7.03 1mlcA1 ASN 32 HD22 0.02 0.05 -0.03 -0.04 7.74 7.75 1mlcA1 LEU 33 H -0.45 0.25 -0.16 -0.55 8.37 7.47 1mlcA1 LEU 33 HA -0.67 0.37 1.00 -0.75 4.35 4.29 1mlcA1 LEU 33 HB2 -1.09 -0.03 -0.27 -0.04 1.64 0.20 1mlcA1 LEU 33 HB3 -0.86 -0.01 -0.09 -0.04 1.64 0.64 1mlcA1 LEU 33 HG -0.68 0.13 -0.04 -0.04 1.64 1.01 1mlcA1 LEU 33 HD13 -0.58 -0.01 -0.25 -0.04 0.93 0.04 1mlcA1 LEU 33 HD23 -0.65 -0.01 -0.29 -0.04 0.89 -0.10 1mlcA1 HIS 34 H -0.46 0.58 0.32 -0.55 8.41 8.31 1mlcA1 HIS 34 HA -0.17 0.10 0.61 -0.75 4.63 4.42 1mlcA1 HIS 34 HB2 -0.19 -0.03 -0.04 -0.04 3.26 2.96 1mlcA1 HIS 34 HB3 -0.40 0.19 0.10 -0.04 3.20 3.05 1mlcA1 HIS 34 HD2 -0.24 0.06 -0.24 -0.04 6.97 6.51 1mlcA1 HIS 34 HE1 -1.91 0.07 -0.04 -0.04 7.75 5.83 1mlcA1 TRP 35 H 0.07 0.37 0.29 -0.55 7.97 8.15 1mlcA1 TRP 35 HA 0.08 0.33 1.14 -0.75 4.62 5.41 1mlcA1 TRP 35 HB2 -0.04 -0.15 0.13 -0.04 3.23 3.13 1mlcA1 TRP 35 HB3 0.07 0.10 -0.06 -0.04 3.23 3.30 1mlcA1 TRP 35 HD1 -0.04 -0.03 -0.26 -0.04 7.22 6.86 1mlcA1 TRP 35 HE1 0.05 0.03 -0.28 -0.04 10.20 9.95 1mlcA1 TRP 35 HE3 0.17 0.10 -0.23 -0.04 7.59 7.59 1mlcA1 TRP 35 HZ2 0.12 -0.01 -0.48 -0.04 7.44 7.04 1mlcA1 TRP 35 HZ3 0.09 0.04 -0.29 -0.04 7.13 6.93 1mlcA1 TRP 35 HH2 0.07 0.04 -0.63 -0.04 7.19 6.64 1mlcA1 TYR 36 H 0.48 0.93 0.46 -0.55 8.29 9.60 1mlcA1 TYR 36 HA 0.10 0.19 1.07 -0.75 4.56 5.17 1mlcA1 TYR 36 HB2 0.28 -0.06 -0.06 -0.04 3.06 3.19 1mlcA1 TYR 36 HB3 0.10 -0.05 -0.00 -0.04 2.98 2.99 1mlcA1 TYR 36 HD2 0.10 0.03 -0.32 -0.04 7.15 6.91 1mlcA1 TYR 36 HE2 -0.03 -0.01 -0.17 -0.04 6.85 6.59 1mlcA1 GLN 37 H 0.07 0.61 0.41 -0.55 8.47 9.01 1mlcA1 GLN 37 HA -0.51 0.30 0.93 -0.75 4.36 4.32 1mlcA1 GLN 37 HB2 -0.42 -0.02 -0.03 -0.04 2.15 1.64 1mlcA1 GLN 37 HB3 -0.21 -0.00 0.07 -0.04 2.02 1.85 1mlcA1 GLN 37 HG2 -0.35 -0.02 -0.14 -0.04 2.40 1.85 1mlcA1 GLN 37 HG3 -0.96 0.08 -0.04 -0.04 2.39 1.42 1mlcA1 GLN 37 HE21 0.05 0.03 -0.01 -0.04 6.97 7.00 1mlcA1 GLN 37 HE22 0.13 0.06 -0.06 -0.04 7.69 7.78 1mlcA1 GLN 38 H -0.19 0.62 0.17 -0.55 8.47 8.52 1mlcA1 GLN 38 HA 0.02 0.18 0.61 -0.75 4.36 4.42 1mlcA1 GLN 38 HB2 0.24 -0.09 -0.25 -0.04 2.15 2.00 1mlcA1 GLN 38 HB3 0.21 -0.12 -0.00 -0.04 2.02 2.07 1mlcA1 GLN 38 HG2 0.05 0.23 -0.17 -0.04 2.40 2.47 1mlcA1 GLN 38 HG3 0.05 0.14 -0.28 -0.04 2.39 2.25 1mlcA1 GLN 38 HE21 -0.05 -0.11 -0.09 -0.04 6.97 6.68 1mlcA1 GLN 38 HE22 -0.01 0.38 -0.10 -0.04 7.69 7.91 1mlcA1 LYS 39 H 0.00 0.19 0.04 -0.55 8.42 8.09 1mlcA1 LYS 39 HA 0.01 0.13 0.81 -0.75 4.32 4.52 1mlcA1 LYS 39 HB2 0.03 -0.01 -0.05 -0.04 1.87 1.80 1mlcA1 LYS 39 HB3 0.03 -0.04 0.14 -0.04 1.79 1.88 1mlcA1 LYS 39 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.39 1mlcA1 LYS 39 HG3 0.03 -0.00 0.02 -0.04 1.46 1.47 1mlcA1 LYS 39 HD2 0.03 0.02 0.11 -0.04 1.69 1.81 1mlcA1 LYS 39 HD3 -0.02 -0.07 -0.21 -0.04 1.68 1.35 1mlcA1 LYS 39 HE2 0.08 0.02 0.05 -0.04 2.99 3.10 1mlcA1 LYS 39 HE3 0.06 0.04 -0.26 -0.04 2.99 2.80 1mlcA1 SER 40 H 0.01 0.12 0.13 -0.55 8.46 8.18 1mlcA1 SER 40 HA -0.05 0.04 0.17 -0.75 4.49 3.90 1mlcA1 SER 40 HB2 -0.05 0.01 0.13 -0.04 3.95 4.00 1mlcA1 SER 40 HB3 -0.08 -0.01 0.13 -0.04 3.93 3.94 1mlcA1 HIS 41 H -0.05 0.16 0.08 -0.55 8.41 8.06 1mlcA1 HIS 41 HA 0.01 -0.02 0.40 -0.75 4.63 4.26 1mlcA1 HIS 41 HB2 0.01 0.51 0.69 -0.04 3.26 4.44 1mlcA1 HIS 41 HB3 0.01 -0.04 0.04 -0.04 3.20 3.16 1mlcA1 HIS 41 HD2 0.02 0.02 -0.04 -0.04 6.97 6.92 1mlcA1 HIS 41 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 1mlcA1 GLU 42 H 0.10 0.20 -0.35 -0.55 8.60 8.00 1mlcA1 GLU 42 HA 0.04 -0.01 0.39 -0.75 4.29 3.96 1mlcA1 GLU 42 HB2 0.03 0.21 -0.10 -0.04 2.09 2.19 1mlcA1 GLU 42 HB3 0.03 -0.07 0.10 -0.04 1.99 2.00 1mlcA1 GLU 42 HG2 0.05 -0.04 -0.01 -0.04 2.34 2.30 1mlcA1 GLU 42 HG3 0.06 0.06 -0.17 -0.04 2.34 2.24 1mlcA1 SER 43 H 0.01 -0.01 0.16 -0.55 8.46 8.08 1mlcA1 SER 43 HA -0.03 0.03 0.44 -0.75 4.49 4.17 1mlcA1 SER 43 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 1mlcA1 SER 43 HB3 -0.02 0.07 0.09 -0.04 3.93 4.03 1mlcA1 PRO 44 HA 0.07 0.26 0.56 -0.51 4.44 4.83 1mlcA1 PRO 44 HB2 -0.05 -0.05 -0.05 -0.04 2.28 2.09 1mlcA1 PRO 44 HB3 0.11 -0.02 -0.03 -0.04 2.02 2.05 1mlcA1 PRO 44 HG2 -0.32 -0.00 -0.00 -0.04 2.03 1.66 1mlcA1 PRO 44 HG3 -0.16 0.06 -0.02 -0.04 2.03 1.86 1mlcA1 PRO 44 HD2 -0.11 0.05 0.17 -0.04 3.68 3.75 1mlcA1 PRO 44 HD3 -0.10 0.15 0.16 -0.04 3.65 3.82 1mlcA1 ARG 45 H 0.16 0.31 0.29 -0.55 8.46 8.66 1mlcA1 ARG 45 HA 0.07 0.06 0.65 -0.75 4.34 4.37 1mlcA1 ARG 45 HB2 0.01 0.08 -0.03 -0.04 1.90 1.91 1mlcA1 ARG 45 HB3 -0.01 0.05 0.06 -0.04 1.80 1.86 1mlcA1 ARG 45 HG2 -0.07 -0.04 -0.35 -0.04 1.67 1.17 1mlcA1 ARG 45 HG3 -0.03 0.03 -0.08 -0.04 1.67 1.56 1mlcA1 ARG 45 HD2 -0.02 -0.00 -0.06 -0.04 3.22 3.09 1mlcA1 ARG 45 HD3 -0.07 -0.03 -0.08 -0.04 3.22 2.99 1mlcA1 LEU 46 H 0.06 0.14 0.08 -0.55 8.37 8.10 1mlcA1 LEU 46 HA -0.34 0.10 0.60 -0.75 4.35 3.95 1mlcA1 LEU 46 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.67 1mlcA1 LEU 46 HB3 -0.08 0.04 -0.02 -0.04 1.64 1.54 1mlcA1 LEU 46 HG -0.14 -0.04 -0.05 -0.04 1.64 1.37 1mlcA1 LEU 46 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.62 1mlcA1 LEU 46 HD23 -0.52 -0.02 -0.06 -0.04 0.89 0.25 1mlcA1 LEU 47 H -0.13 0.47 0.41 -0.55 8.37 8.57 1mlcA1 LEU 47 HA -0.15 0.12 0.71 -0.75 4.35 4.28 1mlcA1 LEU 47 HB2 0.00 -0.05 0.04 -0.04 1.64 1.59 1mlcA1 LEU 47 HB3 -0.23 0.01 -0.05 -0.04 1.64 1.33 1mlcA1 LEU 47 HG -0.05 -0.03 -0.19 -0.04 1.64 1.33 1mlcA1 LEU 47 HD13 -0.08 -0.00 -0.15 -0.04 0.93 0.65 1mlcA1 LEU 47 HD23 -0.42 0.00 -0.17 -0.04 0.89 0.27 1mlcA1 ILE 48 H 0.01 0.25 0.27 -0.55 8.25 8.23 1mlcA1 ILE 48 HA 0.04 0.32 0.71 -0.75 4.18 4.49 1mlcA1 ILE 48 HB 0.28 -0.11 -0.06 -0.04 1.89 1.96 1mlcA1 ILE 48 HG12 0.01 -0.26 -1.06 -0.04 1.49 0.14 1mlcA1 ILE 48 HG13 -0.04 0.00 -0.29 -0.04 1.21 0.84 1mlcA1 ILE 48 HG23 0.10 0.01 -0.32 -0.04 0.93 0.68 1mlcA1 ILE 48 HD13 0.04 0.06 -0.25 -0.04 0.88 0.68 1mlcA1 LYS 49 H 0.07 0.46 0.14 -0.55 8.42 8.53 1mlcA1 LYS 49 HA 0.20 0.05 0.58 -0.75 4.32 4.40 1mlcA1 LYS 49 HB2 -0.09 -0.03 0.02 -0.04 1.87 1.73 1mlcA1 LYS 49 HB3 -0.08 0.07 -0.11 -0.04 1.79 1.63 1mlcA1 LYS 49 HG2 0.03 0.08 -0.17 -0.04 1.46 1.37 1mlcA1 LYS 49 HG3 0.13 -0.05 -0.05 -0.04 1.46 1.46 1mlcA1 LYS 49 HD2 0.14 -0.02 -0.09 -0.04 1.69 1.68 1mlcA1 LYS 49 HD3 0.02 0.01 -0.10 -0.04 1.68 1.56 1mlcA1 LYS 49 HE2 0.18 -0.02 -0.08 -0.04 2.99 3.02 1mlcA1 LYS 49 HE3 0.14 -0.01 -0.06 -0.04 2.99 3.02 1mlcA1 TYR 50 H -0.31 0.13 -0.03 -0.55 8.29 7.53 1mlcA1 TYR 50 HA -0.13 0.09 0.46 -0.75 4.56 4.22 1mlcA1 TYR 50 HB2 0.05 0.04 0.00 -0.04 3.06 3.11 1mlcA1 TYR 50 HB3 0.02 0.07 0.27 -0.04 2.98 3.30 1mlcA1 TYR 50 HD2 0.02 0.09 -0.00 -0.04 7.15 7.22 1mlcA1 TYR 50 HE2 0.05 0.01 -0.03 -0.04 6.85 6.83 1mlcA1 VAL 51 H -0.07 0.50 -0.11 -0.55 8.24 8.00 1mlcA1 VAL 51 HA 0.12 0.05 0.18 -0.75 4.13 3.72 1mlcA1 VAL 51 HB 0.14 0.15 -0.10 -0.04 2.12 2.27 1mlcA1 VAL 51 HG13 0.23 0.06 -0.37 -0.04 0.97 0.86 1mlcA1 VAL 51 HG23 0.14 -0.02 -0.24 -0.04 0.95 0.79 1mlcA1 SER 52 H 0.12 0.36 -0.45 -0.55 8.46 7.94 1mlcA1 SER 52 HA 0.08 0.04 0.80 -0.75 4.49 4.66 1mlcA1 SER 52 HB2 0.06 0.07 0.19 -0.04 3.95 4.23 1mlcA1 SER 52 HB3 0.09 -0.04 -0.41 -0.04 3.93 3.53 1mlcA1 GLN 53 H 0.11 0.46 0.19 -0.55 8.47 8.69 1mlcA1 GLN 53 HA 0.06 0.10 0.80 -0.75 4.36 4.57 1mlcA1 GLN 53 HB2 0.10 -0.06 0.03 -0.04 2.15 2.18 1mlcA1 GLN 53 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 1mlcA1 GLN 53 HG2 0.09 -0.02 0.03 -0.04 2.40 2.47 1mlcA1 GLN 53 HG3 0.17 0.29 0.17 -0.04 2.39 2.98 1mlcA1 GLN 53 HE21 0.05 -0.03 0.01 -0.04 6.97 6.96 1mlcA1 GLN 53 HE22 0.06 0.01 0.04 -0.04 7.69 7.76 1mlcA1 SER 54 H 0.04 0.09 0.20 -0.55 8.46 8.25 1mlcA1 SER 54 HA 0.03 0.15 0.43 -0.75 4.49 4.35 1mlcA1 SER 54 HB2 0.03 -0.09 0.07 -0.04 3.95 3.92 1mlcA1 SER 54 HB3 0.03 0.08 -0.01 -0.04 3.93 3.99 1mlcA1 SER 55 H 0.01 0.38 0.19 -0.55 8.46 8.49 1mlcA1 SER 55 HA 0.01 0.06 0.73 -0.75 4.49 4.54 1mlcA1 SER 55 HB2 -0.01 -0.05 0.01 -0.04 3.95 3.86 1mlcA1 SER 55 HB3 -0.02 0.05 -0.07 -0.04 3.93 3.86 1mlcA1 SER 56 H 0.01 0.12 0.05 -0.55 8.46 8.09 1mlcA1 SER 56 HA 0.01 0.00 0.37 -0.75 4.49 4.12 1mlcA1 SER 56 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 1mlcA1 SER 56 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 1mlcA1 GLY 57 H 0.01 0.15 0.13 -0.55 8.43 8.17 1mlcA1 GLY 57 HA2 0.01 -0.06 0.34 -0.51 4.01 3.79 1mlcA1 GLY 57 HA3 0.00 0.20 0.84 -0.51 4.01 4.54 1mlcA1 ILE 58 H 0.00 0.43 -0.19 -0.55 8.25 7.94 1mlcA1 ILE 58 HA 0.00 0.13 0.74 -0.75 4.18 4.30 1mlcA1 ILE 58 HB -0.01 0.00 0.12 -0.04 1.89 1.97 1mlcA1 ILE 58 HG12 -0.02 0.19 -0.01 -0.04 1.49 1.61 1mlcA1 ILE 58 HG13 -0.06 0.08 0.17 -0.04 1.21 1.35 1mlcA1 ILE 58 HG23 -0.19 -0.02 0.08 -0.04 0.93 0.76 1mlcA1 ILE 58 HD13 -0.06 -0.03 -0.18 -0.04 0.88 0.56 1mlcA1 PRO 59 HA 0.08 0.00 0.52 -0.51 4.44 4.53 1mlcA1 PRO 59 HB2 0.26 -0.05 0.14 -0.04 2.28 2.59 1mlcA1 PRO 59 HB3 0.09 0.02 0.13 -0.04 2.02 2.22 1mlcA1 PRO 59 HG2 0.32 0.02 0.12 -0.04 2.03 2.46 1mlcA1 PRO 59 HG3 0.12 0.04 0.11 -0.04 2.03 2.25 1mlcA1 PRO 59 HD2 0.03 0.07 0.30 -0.04 3.68 4.05 1mlcA1 PRO 59 HD3 0.05 0.49 0.30 -0.04 3.65 4.45 1mlcA1 SER 60 H 0.04 0.13 0.22 -0.55 8.46 8.31 1mlcA1 SER 60 HA 0.04 0.13 0.33 -0.75 4.49 4.25 1mlcA1 SER 60 HB2 -0.01 -0.02 -0.06 -0.04 3.95 3.82 1mlcA1 SER 60 HB3 0.00 0.02 0.07 -0.04 3.93 3.99 1mlcA1 ARG 61 H -0.01 -0.07 -0.86 -0.55 8.46 6.98 1mlcA1 ARG 61 HA -0.15 0.03 0.47 -0.75 4.34 3.93 1mlcA1 ARG 61 HB2 -0.13 -0.09 0.07 -0.04 1.90 1.71 1mlcA1 ARG 61 HB3 -0.21 -0.05 0.03 -0.04 1.80 1.53 1mlcA1 ARG 61 HG2 -0.50 -0.18 -0.12 -0.04 1.67 0.83 1mlcA1 ARG 61 HG3 -0.23 0.39 0.21 -0.04 1.67 2.00 1mlcA1 ARG 61 HD2 -0.54 -0.09 -0.03 -0.04 3.22 2.51 1mlcA1 ARG 61 HD3 -0.24 0.01 0.11 -0.04 3.22 3.07 1mlcA1 PHE 62 H 0.11 0.54 -0.14 -0.55 8.34 8.30 1mlcA1 PHE 62 HA -0.10 0.17 0.77 -0.75 4.62 4.70 1mlcA1 PHE 62 HB2 -0.03 0.11 0.09 -0.04 3.15 3.28 1mlcA1 PHE 62 HB3 -0.05 -0.07 -0.12 -0.04 3.06 2.78 1mlcA1 PHE 62 HD2 -0.04 0.12 0.01 -0.04 7.28 7.33 1mlcA1 PHE 62 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.33 1mlcA1 PHE 62 HZ 0.07 -0.02 -0.03 -0.04 7.32 7.30 1mlcA1 SER 63 H -0.05 0.67 0.41 -0.55 8.46 8.94 1mlcA1 SER 63 HA 0.01 0.08 0.67 -0.75 4.49 4.50 1mlcA1 SER 63 HB2 -0.01 0.06 0.06 -0.04 3.95 4.02 1mlcA1 SER 63 HB3 -0.04 0.03 -0.15 -0.04 3.93 3.72 1mlcA1 GLY 64 H -0.00 0.24 0.26 -0.55 8.43 8.38 1mlcA1 GLY 64 HA2 -0.11 0.23 1.11 -0.51 4.01 4.73 1mlcA1 GLY 64 HA3 -0.05 0.06 0.46 -0.51 4.01 3.97 1mlcA1 SER 65 H 0.07 0.55 0.44 -0.55 8.46 8.98 1mlcA1 SER 65 HA 0.09 0.12 0.72 -0.75 4.49 4.67 1mlcA1 SER 65 HB2 0.03 -0.07 0.12 -0.04 3.95 4.00 1mlcA1 SER 65 HB3 0.02 0.04 -0.33 -0.04 3.93 3.61 1mlcA1 GLY 66 H 0.07 0.17 0.22 -0.55 8.43 8.34 1mlcA1 GLY 66 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 1mlcA1 GLY 66 HA3 0.03 0.19 1.07 -0.51 4.01 4.80 1mlcA1 SER 67 H -0.42 0.55 0.22 -0.55 8.46 8.27 1mlcA1 SER 67 HA 0.13 0.09 0.38 -0.75 4.49 4.33 1mlcA1 SER 67 HB2 -0.01 -0.05 -0.32 -0.04 3.95 3.52 1mlcA1 SER 67 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.80 1mlcA1 GLY 68 H 0.06 0.38 0.15 -0.55 8.43 8.47 1mlcA1 GLY 68 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 1mlcA1 GLY 68 HA3 -0.09 0.13 0.66 -0.51 4.01 4.20 1mlcA1 THR 69 H -0.16 0.23 0.22 -0.55 8.28 8.02 1mlcA1 THR 69 HA 0.05 0.11 0.78 -0.75 4.39 4.58 1mlcA1 THR 69 HB -0.01 0.18 0.11 -0.04 4.32 4.56 1mlcA1 THR 69 HG23 0.02 -0.01 -0.35 -0.04 1.22 0.84 1mlcA1 ASP 70 H -0.53 0.23 -0.07 -0.55 8.40 7.48 1mlcA1 ASP 70 HA -0.11 0.32 1.14 -0.75 4.63 5.23 1mlcA1 ASP 70 HB2 -0.15 -0.05 0.12 -0.04 2.71 2.59 1mlcA1 ASP 70 HB3 -0.08 0.06 -0.05 -0.04 2.70 2.59 1mlcA1 PHE 71 H 0.21 0.92 0.39 -0.55 8.34 9.31 1mlcA1 PHE 71 HA 0.14 0.17 0.89 -0.75 4.62 5.05 1mlcA1 PHE 71 HB2 0.25 -0.04 -0.03 -0.04 3.15 3.28 1mlcA1 PHE 71 HB3 0.33 0.10 0.00 -0.04 3.06 3.45 1mlcA1 PHE 71 HD2 0.05 0.16 -0.29 -0.04 7.28 7.16 1mlcA1 PHE 71 HE2 -0.00 0.03 -0.23 -0.04 7.38 7.13 1mlcA1 PHE 71 HZ -0.02 0.10 -0.22 -0.04 7.32 7.14 1mlcA1 THR 72 H 0.26 0.65 0.32 -0.55 8.28 8.96 1mlcA1 THR 72 HA 0.14 0.43 0.91 -0.75 4.39 5.12 1mlcA1 THR 72 HB -0.00 -0.09 0.01 -0.04 4.32 4.20 1mlcA1 THR 72 HG23 -0.06 0.02 -0.17 -0.04 1.22 0.97 1mlcA1 LEU 73 H -0.63 0.34 0.20 -0.55 8.37 7.74 1mlcA1 LEU 73 HA -0.58 0.23 0.88 -0.75 4.35 4.12 1mlcA1 LEU 73 HB2 -2.66 -0.05 -0.02 -0.04 1.64 -1.13 1mlcA1 LEU 73 HB3 -1.29 -0.07 0.06 -0.04 1.64 0.31 1mlcA1 LEU 73 HG -0.32 0.14 -0.21 -0.04 1.64 1.21 1mlcA1 LEU 73 HD13 -0.28 -0.00 -0.18 -0.04 0.93 0.43 1mlcA1 LEU 73 HD23 -0.14 -0.02 -0.16 -0.04 0.89 0.53 1mlcA1 SER 74 H -0.22 0.87 0.37 -0.55 8.46 8.94 1mlcA1 SER 74 HA -0.18 0.33 1.02 -0.75 4.49 4.90 1mlcA1 SER 74 HB2 -0.11 0.04 0.11 -0.04 3.95 3.95 1mlcA1 SER 74 HB3 -0.12 -0.03 -0.05 -0.04 3.93 3.69 1mlcA1 ILE 75 H -0.21 0.56 0.17 -0.55 8.25 8.22 1mlcA1 ILE 75 HA -0.42 0.35 0.87 -0.75 4.18 4.23 1mlcA1 ILE 75 HB -0.31 -0.09 0.06 -0.04 1.89 1.51 1mlcA1 ILE 75 HG12 -0.23 0.04 -0.18 -0.04 1.49 1.08 1mlcA1 ILE 75 HG13 -0.29 -0.06 -0.30 -0.04 1.21 0.52 1mlcA1 ILE 75 HG23 -0.73 0.01 -0.31 -0.04 0.93 -0.13 1mlcA1 ILE 75 HD13 -0.39 -0.01 -0.12 -0.04 0.88 0.33 1mlcA1 ASN 76 H -0.23 0.73 0.14 -0.55 8.53 8.62 1mlcA1 ASN 76 HA -0.13 -0.10 0.62 -0.75 4.76 4.40 1mlcA1 ASN 76 HB2 -0.13 0.14 0.18 -0.04 2.88 3.03 1mlcA1 ASN 76 HB3 -0.09 -0.02 -0.00 -0.04 2.79 2.63 1mlcA1 ASN 76 HD21 -0.06 -0.03 -0.04 -0.04 7.03 6.86 1mlcA1 ASN 76 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.64 1mlcA1 SER 77 H -0.10 0.04 -0.19 -0.55 8.46 7.66 1mlcA1 SER 77 HA -0.08 0.05 -0.03 -0.75 4.49 3.68 1mlcA1 SER 77 HB2 -0.10 0.08 0.10 -0.04 3.95 3.99 1mlcA1 SER 77 HB3 -0.07 -0.04 0.03 -0.04 3.93 3.81 1mlcA1 VAL 78 H -0.10 0.51 0.09 -0.55 8.24 8.19 1mlcA1 VAL 78 HA -0.27 0.05 0.51 -0.75 4.13 3.66 1mlcA1 VAL 78 HB -0.04 -0.08 0.07 -0.04 2.12 2.03 1mlcA1 VAL 78 HG13 -0.45 0.06 -0.18 -0.04 0.97 0.36 1mlcA1 VAL 78 HG23 -0.14 0.08 -0.11 -0.04 0.95 0.74 1mlcA1 GLU 79 H -0.22 0.14 0.11 -0.55 8.60 8.08 1mlcA1 GLU 79 HA -0.03 0.21 0.82 -0.75 4.29 4.53 1mlcA1 GLU 79 HB2 -0.06 -0.27 0.05 -0.04 2.09 1.77 1mlcA1 GLU 79 HB3 -0.01 -0.04 0.23 -0.04 1.99 2.13 1mlcA1 GLU 79 HG2 -0.09 0.10 0.03 -0.04 2.34 2.34 1mlcA1 GLU 79 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 1mlcA1 THR 80 H 0.06 0.20 0.17 -0.55 8.28 8.16 1mlcA1 THR 80 HA 0.81 0.21 0.62 -0.75 4.39 5.28 1mlcA1 THR 80 HB 0.18 0.08 0.17 -0.04 4.32 4.72 1mlcA1 THR 80 HG23 0.14 0.02 0.02 -0.04 1.22 1.36 1mlcA1 GLU 81 H -0.01 -0.02 -0.23 -0.55 8.60 7.79 1mlcA1 GLU 81 HA 0.08 0.22 0.50 -0.75 4.29 4.33 1mlcA1 GLU 81 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 1mlcA1 GLU 81 HB3 0.04 0.07 0.11 -0.04 1.99 2.17 1mlcA1 GLU 81 HG2 0.03 0.04 0.02 -0.04 2.34 2.40 1mlcA1 GLU 81 HG3 0.04 0.07 -0.01 -0.04 2.34 2.40 1mlcA1 ASP 82 H -0.36 0.18 -0.47 -0.55 8.40 7.21 1mlcA1 ASP 82 HA 0.16 0.18 0.62 -0.75 4.63 4.84 1mlcA1 ASP 82 HB2 -0.55 0.10 -0.07 -0.04 2.71 2.15 1mlcA1 ASP 82 HB3 -0.05 0.04 0.00 -0.04 2.70 2.66 1mlcA1 PHE 83 H -0.04 0.06 -0.35 -0.55 8.34 7.46 1mlcA1 PHE 83 HA 0.16 0.15 0.63 -0.75 4.62 4.82 1mlcA1 PHE 83 HB2 0.06 0.03 0.13 -0.04 3.15 3.33 1mlcA1 PHE 83 HB3 0.07 0.11 0.13 -0.04 3.06 3.33 1mlcA1 PHE 83 HD2 0.05 0.26 -0.13 -0.04 7.28 7.42 1mlcA1 PHE 83 HE2 0.01 -0.11 -0.14 -0.04 7.38 7.09 1mlcA1 PHE 83 HZ -0.01 -0.06 -0.28 -0.04 7.32 6.93 1mlcA1 GLY 84 H 0.30 0.31 0.29 -0.55 8.43 8.78 1mlcA1 GLY 84 HA2 0.10 -0.05 0.31 -0.51 4.01 3.85 1mlcA1 GLY 84 HA3 0.03 0.10 0.53 -0.51 4.01 4.16 1mlcA1 MET 85 H -0.06 0.69 0.37 -0.55 8.47 8.93 1mlcA1 MET 85 HA -0.04 0.24 0.87 -0.75 4.52 4.84 1mlcA1 MET 85 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.06 1mlcA1 MET 85 HB3 -0.08 0.01 0.09 -0.04 2.03 2.01 1mlcA1 MET 85 HG2 -0.33 -0.00 -0.08 -0.04 2.63 2.17 1mlcA1 MET 85 HG3 -0.66 -0.12 0.02 -0.04 2.56 1.77 1mlcA1 MET 85 HE3 0.03 0.00 -0.07 -0.04 2.10 2.02 1mlcA1 TYR 86 H -0.26 0.28 0.21 -0.55 8.29 7.97 1mlcA1 TYR 86 HA 0.00 0.29 0.87 -0.75 4.56 4.97 1mlcA1 TYR 86 HB2 0.04 0.08 0.14 -0.04 3.06 3.28 1mlcA1 TYR 86 HB3 0.23 -0.05 0.01 -0.04 2.98 3.13 1mlcA1 TYR 86 HD2 0.09 -0.01 -0.22 -0.04 7.15 6.96 1mlcA1 TYR 86 HE2 0.05 0.09 -0.04 -0.04 6.85 6.91 1mlcA1 PHE 87 H 0.28 0.52 0.24 -0.55 8.34 8.84 1mlcA1 PHE 87 HA 0.13 0.08 0.89 -0.75 4.62 4.97 1mlcA1 PHE 87 HB2 0.23 -0.05 -0.08 -0.04 3.15 3.20 1mlcA1 PHE 87 HB3 0.17 0.07 0.01 -0.04 3.06 3.27 1mlcA1 PHE 87 HD2 0.06 0.07 -0.19 -0.04 7.28 7.18 1mlcA1 PHE 87 HE2 -0.02 0.08 -0.20 -0.04 7.38 7.20 1mlcA1 PHE 87 HZ -0.03 0.02 -0.12 -0.04 7.32 7.16 1mlcA1 CYS 88 H -0.01 0.13 0.24 -0.55 8.50 8.31 1mlcA1 CYS 88 HA -0.58 0.48 0.99 -0.75 4.58 4.72 1mlcA1 CYS 88 HB2 -0.85 0.05 -0.08 -0.04 2.97 2.05 1mlcA1 CYS 88 HB3 -2.07 0.03 -0.09 -0.04 2.97 0.79 1mlcA1 GLN 89 H -0.23 0.52 0.38 -0.55 8.47 8.60 1mlcA1 GLN 89 HA -0.44 0.38 1.05 -0.75 4.36 4.60 1mlcA1 GLN 89 HB2 -0.93 -0.01 -0.05 -0.04 2.15 1.12 1mlcA1 GLN 89 HB3 0.08 -0.06 -0.01 -0.04 2.02 1.99 1mlcA1 GLN 89 HG2 -0.50 0.12 0.10 -0.04 2.40 2.09 1mlcA1 GLN 89 HG3 -1.18 -0.04 -0.04 -0.04 2.39 1.09 1mlcA1 GLN 89 HE21 -0.15 -0.07 -0.11 -0.04 6.97 6.60 1mlcA1 GLN 89 HE22 -0.31 0.32 0.03 -0.04 7.69 7.69 1mlcA1 GLN 90 H -0.39 0.42 0.39 -0.55 8.47 8.35 1mlcA1 GLN 90 HA -0.36 0.32 1.09 -0.75 4.36 4.66 1mlcA1 GLN 90 HB2 -0.23 -0.08 0.25 -0.04 2.15 2.05 1mlcA1 GLN 90 HB3 -0.27 -0.00 0.03 -0.04 2.02 1.74 1mlcA1 GLN 90 HG2 -0.16 0.02 -0.01 -0.04 2.40 2.22 1mlcA1 GLN 90 HG3 -0.25 0.00 0.21 -0.04 2.39 2.32 1mlcA1 GLN 90 HE21 -0.18 0.30 -0.05 -0.04 6.97 7.00 1mlcA1 GLN 90 HE22 -0.17 0.01 -0.00 -0.04 7.69 7.48 1mlcA1 SER 91 H -0.25 0.51 0.31 -0.55 8.46 8.49 1mlcA1 SER 91 HA -0.38 0.22 0.78 -0.75 4.49 4.36 1mlcA1 SER 91 HB2 -0.15 0.02 0.19 -0.04 3.95 3.97 1mlcA1 SER 91 HB3 -0.09 0.02 -0.08 -0.04 3.93 3.73 1mlcA1 ASN 92 H -0.22 0.02 0.09 -0.55 8.53 7.87 1mlcA1 ASN 92 HA -0.06 0.07 0.39 -0.75 4.76 4.41 1mlcA1 ASN 92 HB2 -0.09 -0.04 0.23 -0.04 2.88 2.93 1mlcA1 ASN 92 HB3 -0.07 0.03 0.04 -0.04 2.79 2.75 1mlcA1 ASN 92 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.96 1mlcA1 ASN 92 HD22 0.02 0.03 -0.10 -0.04 7.74 7.65 1mlcA1 SER 93 H -0.26 0.06 -0.07 -0.55 8.46 7.65 1mlcA1 SER 93 HA 0.26 0.18 0.75 -0.75 4.49 4.92 1mlcA1 SER 93 HB2 -0.01 0.11 -0.26 -0.04 3.95 3.75 1mlcA1 SER 93 HB3 0.14 0.03 0.08 -0.04 3.93 4.14 1mlcA1 TRP 94 H 0.49 0.22 0.15 -0.55 7.97 8.28 1mlcA1 TRP 94 HA -0.02 0.06 0.35 -0.75 4.62 4.26 1mlcA1 TRP 94 HB2 -0.01 -0.02 0.03 -0.04 3.23 3.20 1mlcA1 TRP 94 HB3 -0.01 0.01 -0.13 -0.04 3.23 3.06 1mlcA1 TRP 94 HD1 -0.01 -0.03 -0.04 -0.04 7.22 7.11 1mlcA1 TRP 94 HE1 -0.00 -0.02 -0.06 -0.04 10.20 10.08 1mlcA1 TRP 94 HE3 -0.00 -0.10 -0.08 -0.04 7.59 7.36 1mlcA1 TRP 94 HZ2 0.01 -0.03 -0.06 -0.04 7.44 7.31 1mlcA1 TRP 94 HZ3 0.00 0.11 -0.05 -0.04 7.13 7.15 1mlcA1 TRP 94 HH2 0.01 0.00 -0.06 -0.04 7.19 7.10 1mlcA1 PRO 95 HA 0.11 0.01 0.32 -0.51 4.44 4.37 1mlcA1 PRO 95 HB2 0.00 0.28 0.04 -0.04 2.28 2.57 1mlcA1 PRO 95 HB3 0.05 -0.02 0.15 -0.04 2.02 2.16 1mlcA1 PRO 95 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 1mlcA1 PRO 95 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 1mlcA1 PRO 95 HD2 0.08 0.20 0.55 -0.04 3.68 4.48 1mlcA1 PRO 95 HD3 0.10 0.05 0.07 -0.04 3.65 3.83 1mlcA1 ARG 96 H -0.13 0.04 0.21 -0.55 8.46 8.03 1mlcA1 ARG 96 HA -0.37 0.21 0.69 -0.75 4.34 4.12 1mlcA1 ARG 96 HB2 -0.24 -0.08 0.14 -0.04 1.90 1.68 1mlcA1 ARG 96 HB3 -0.47 0.01 0.16 -0.04 1.80 1.47 1mlcA1 ARG 96 HG2 -0.32 -0.06 0.09 -0.04 1.67 1.34 1mlcA1 ARG 96 HG3 -0.48 0.19 0.25 -0.04 1.67 1.59 1mlcA1 ARG 96 HD2 -0.93 0.07 -0.03 -0.04 3.22 2.29 1mlcA1 ARG 96 HD3 -0.32 -0.08 0.06 -0.04 3.22 2.84 1mlcA1 THR 97 H -0.34 0.17 0.28 -0.55 8.28 7.84 1mlcA1 THR 97 HA -0.06 0.10 0.67 -0.75 4.39 4.35 1mlcA1 THR 97 HB -0.05 0.03 0.14 -0.04 4.32 4.40 1mlcA1 THR 97 HG23 -0.04 0.02 -0.27 -0.04 1.22 0.88 1mlcA1 PHE 98 H 0.11 0.26 0.24 -0.55 8.34 8.39 1mlcA1 PHE 98 HA -0.09 0.20 1.01 -0.75 4.62 4.99 1mlcA1 PHE 98 HB2 -0.12 -0.00 0.10 -0.04 3.15 3.09 1mlcA1 PHE 98 HB3 -0.13 0.11 0.08 -0.04 3.06 3.08 1mlcA1 PHE 98 HD2 -0.18 0.00 -0.13 -0.04 7.28 6.93 1mlcA1 PHE 98 HE2 -0.38 -0.00 -0.12 -0.04 7.38 6.84 1mlcA1 PHE 98 HZ -0.27 0.00 -0.08 -0.04 7.32 6.93 1mlcA1 GLY 99 H 0.08 0.61 0.35 -0.55 8.43 8.92 1mlcA1 GLY 99 HA2 0.05 0.36 0.70 -0.51 4.01 4.61 1mlcA1 GLY 99 HA3 0.05 -0.08 0.30 -0.51 4.01 3.77 1mlcA1 GLY 100 H 0.09 0.10 0.20 -0.55 8.43 8.27 1mlcA1 GLY 100 HA2 0.13 0.10 0.44 -0.51 4.01 4.17 1mlcA1 GLY 100 HA3 0.09 0.02 0.40 -0.51 4.01 4.01 1mlcA1 GLY 101 H 0.15 -0.11 -0.35 -0.55 8.43 7.57 1mlcA1 GLY 101 HA2 -0.17 0.17 0.33 -0.51 4.01 3.83 1mlcA1 GLY 101 HA3 -0.12 0.07 0.44 -0.51 4.01 3.90 1mlcA1 THR 102 H -0.03 0.54 0.31 -0.55 8.28 8.56 1mlcA1 THR 102 HA 0.05 0.36 0.94 -0.75 4.39 4.98 1mlcA1 THR 102 HB 0.13 -0.12 0.09 -0.04 4.32 4.37 1mlcA1 THR 102 HG23 0.05 0.00 -0.30 -0.04 1.22 0.93 1mlcA1 LYS 103 H 0.04 1.18 0.43 -0.55 8.42 9.52 1mlcA1 LYS 103 HA 0.07 0.17 0.83 -0.75 4.32 4.64 1mlcA1 LYS 103 HB2 0.02 -0.00 0.05 -0.04 1.87 1.90 1mlcA1 LYS 103 HB3 0.03 -0.03 0.27 -0.04 1.79 2.02 1mlcA1 LYS 103 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.39 1mlcA1 LYS 103 HG3 0.04 -0.08 -0.05 -0.04 1.46 1.33 1mlcA1 LYS 103 HD2 0.09 0.17 -0.04 -0.04 1.69 1.87 1mlcA1 LYS 103 HD3 0.05 -0.03 -0.11 -0.04 1.68 1.55 1mlcA1 LYS 103 HE2 0.09 -0.02 -0.16 -0.04 2.99 2.86 1mlcA1 LYS 103 HE3 0.07 -0.03 -0.10 -0.04 2.99 2.88 1mlcA1 LEU 104 H 0.20 0.63 0.32 -0.55 8.37 8.98 1mlcA1 LEU 104 HA 0.15 0.22 0.86 -0.75 4.35 4.83 1mlcA1 LEU 104 HB2 0.17 0.02 0.01 -0.04 1.64 1.79 1mlcA1 LEU 104 HB3 0.36 -0.13 0.25 -0.04 1.64 2.08 1mlcA1 LEU 104 HG 0.34 0.07 -0.18 -0.04 1.64 1.84 1mlcA1 LEU 104 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1mlcA1 LEU 104 HD23 -0.09 -0.02 -0.19 -0.04 0.89 0.55 1mlcA1 GLU 105 H 0.10 0.56 0.37 -0.55 8.60 9.09 1mlcA1 GLU 105 HA -0.00 0.12 0.71 -0.75 4.29 4.36 1mlcA1 GLU 105 HB2 0.10 0.01 0.13 -0.04 2.09 2.29 1mlcA1 GLU 105 HB3 0.10 -0.03 -0.01 -0.04 1.99 2.00 1mlcA1 GLU 105 HG2 0.09 -0.05 -0.05 -0.04 2.34 2.29 1mlcA1 GLU 105 HG3 0.08 0.04 0.00 -0.04 2.34 2.42 1mlcA1 ILE 106 H -0.34 0.11 0.18 -0.55 8.25 7.66 1mlcA1 ILE 106 HA -0.70 0.25 0.79 -0.75 4.18 3.76 1mlcA1 ILE 106 HB -0.41 -0.03 0.11 -0.04 1.89 1.52 1mlcA1 ILE 106 HG12 -1.54 0.00 0.04 -0.04 1.49 -0.05 1mlcA1 ILE 106 HG13 -2.11 -0.06 -0.01 -0.04 1.21 -1.02 1mlcA1 ILE 106 HG23 -0.26 0.04 -0.04 -0.04 0.93 0.63 1mlcA1 ILE 106 HD13 -0.18 0.02 0.06 -0.04 0.88 0.74 1mlcA1 LYS 107 H -0.14 0.62 0.18 -0.55 8.42 8.53 1mlcA1 LYS 107 HA -0.03 0.08 0.58 -0.75 4.32 4.19 1mlcA1 LYS 107 HB2 0.03 -0.09 -0.45 -0.04 1.87 1.32 1mlcA1 LYS 107 HB3 -0.02 -0.04 -0.29 -0.04 1.79 1.40 1mlcA1 LYS 107 HG2 0.08 0.02 0.02 -0.04 1.46 1.53 1mlcA1 LYS 107 HG3 0.15 -0.03 -0.07 -0.04 1.46 1.47 1mlcA1 LYS 107 HD2 0.02 -0.01 -0.14 -0.04 1.69 1.52 1mlcA1 LYS 107 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 1mlcA1 LYS 107 HE2 0.05 0.09 -0.28 -0.04 2.99 2.81 1mlcA1 LYS 107 HE3 0.03 -0.11 -0.10 -0.04 2.99 2.77 1mlcA1 ARG 108 H -0.36 0.33 0.17 -0.55 8.46 8.04 1mlcA1 ARG 108 HA -0.20 0.03 0.59 -0.75 4.34 4.01 1mlcA1 ARG 108 HB2 -0.37 0.09 -0.51 -0.04 1.90 1.07 1mlcA1 ARG 108 HB3 -0.98 0.01 -0.21 -0.04 1.80 0.58 1mlcA1 ARG 108 HG2 -0.22 -0.12 0.01 -0.04 1.67 1.30 1mlcA1 ARG 108 HG3 -0.24 0.00 -0.11 -0.04 1.67 1.28 1mlcA1 ARG 108 HD2 -0.26 0.01 -0.28 -0.04 3.22 2.64 1mlcA1 ARG 108 HD3 -0.83 -0.08 -0.17 -0.04 3.22 2.09 1mlcA1 ALA 109 H -0.11 0.09 0.10 -0.55 8.40 7.93 1mlcA1 ALA 109 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 1mlcA1 ALA 109 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1mlcA1 ASP 110 H 0.09 -0.00 0.16 -0.55 8.40 8.10 1mlcA1 ASP 110 HA 0.33 0.09 0.28 -0.75 4.63 4.58 1mlcA1 ASP 110 HB2 0.09 -0.07 0.10 -0.04 2.71 2.79 1mlcA1 ASP 110 HB3 0.12 0.06 0.05 -0.04 2.70 2.89 1mlcA1 ALA 111 H 0.29 0.78 0.41 -0.55 8.40 9.33 1mlcA1 ALA 111 HA 0.12 0.05 0.70 -0.75 4.34 4.45 1mlcA1 ALA 111 HB3 0.14 0.02 -0.07 -0.04 1.41 1.45 1mlcA1 ALA 112 H 0.12 0.12 0.18 -0.55 8.40 8.27 1mlcA1 ALA 112 HA 0.22 0.07 0.64 -0.75 4.34 4.52 1mlcA1 ALA 112 HB3 0.10 0.01 0.07 -0.04 1.41 1.54 1mlcA1 PRO 113 HA 0.18 0.35 0.12 -0.51 4.44 4.57 1mlcA1 PRO 113 HB2 -0.12 -0.07 -0.22 -0.04 2.28 1.84 1mlcA1 PRO 113 HB3 -0.37 0.01 -0.14 -0.04 2.02 1.49 1mlcA1 PRO 113 HG2 -0.12 -0.00 0.00 -0.04 2.03 1.87 1mlcA1 PRO 113 HG3 -0.36 0.01 -0.05 -0.04 2.03 1.59 1mlcA1 PRO 113 HD2 -0.01 0.07 0.14 -0.04 3.68 3.84 1mlcA1 PRO 113 HD3 -0.36 0.13 0.14 -0.04 3.65 3.51 1mlcA1 THR 114 H 0.08 0.58 0.22 -0.55 8.28 8.62 1mlcA1 THR 114 HA 0.02 0.15 0.81 -0.75 4.39 4.62 1mlcA1 THR 114 HB 0.05 -0.12 0.15 -0.04 4.32 4.36 1mlcA1 THR 114 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.05 1mlcA1 VAL 115 H -0.01 0.19 0.05 -0.55 8.24 7.91 1mlcA1 VAL 115 HA 0.01 0.33 0.76 -0.75 4.13 4.48 1mlcA1 VAL 115 HB -0.06 -0.04 0.06 -0.04 2.12 2.05 1mlcA1 VAL 115 HG13 -0.10 0.01 -0.25 -0.04 0.97 0.58 1mlcA1 VAL 115 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.68 1mlcA1 SER 116 H 0.05 0.69 0.37 -0.55 8.46 9.03 1mlcA1 SER 116 HA -0.15 0.13 0.87 -0.75 4.49 4.60 1mlcA1 SER 116 HB2 0.25 -0.12 0.15 -0.04 3.95 4.19 1mlcA1 SER 116 HB3 -0.32 0.05 -0.01 -0.04 3.93 3.60 1mlcA1 ILE 117 H -0.28 0.17 0.19 -0.55 8.25 7.79 1mlcA1 ILE 117 HA -0.07 0.40 1.12 -0.75 4.18 4.88 1mlcA1 ILE 117 HB -0.07 -0.03 -0.07 -0.04 1.89 1.68 1mlcA1 ILE 117 HG12 0.10 -0.04 -0.23 -0.04 1.49 1.28 1mlcA1 ILE 117 HG13 0.26 0.13 0.01 -0.04 1.21 1.56 1mlcA1 ILE 117 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.67 1mlcA1 ILE 117 HD13 0.27 -0.05 -0.21 -0.04 0.88 0.85 1mlcA1 PHE 118 H 0.12 0.51 0.36 -0.55 8.34 8.78 1mlcA1 PHE 118 HA -0.12 0.15 0.81 -0.75 4.62 4.70 1mlcA1 PHE 118 HB2 -0.14 -0.12 0.06 -0.04 3.15 2.90 1mlcA1 PHE 118 HB3 -0.11 0.08 0.06 -0.04 3.06 3.04 1mlcA1 PHE 118 HD2 -0.14 0.01 -0.16 -0.04 7.28 6.95 1mlcA1 PHE 118 HE2 0.10 -0.03 -0.10 -0.04 7.38 7.31 1mlcA1 PHE 118 HZ 0.23 -0.02 -0.09 -0.04 7.32 7.40 1mlcA1 PRO 119 HA -0.40 0.10 0.61 -0.51 4.44 4.24 1mlcA1 PRO 119 HB2 -0.45 0.13 0.07 -0.04 2.28 1.98 1mlcA1 PRO 119 HB3 -2.16 -0.01 0.06 -0.04 2.02 -0.13 1mlcA1 PRO 119 HG2 -0.22 0.05 -0.02 -0.04 2.03 1.80 1mlcA1 PRO 119 HG3 -0.52 0.04 0.05 -0.04 2.03 1.56 1mlcA1 PRO 119 HD2 -0.04 0.06 0.14 -0.04 3.68 3.80 1mlcA1 PRO 119 HD3 -0.15 0.16 0.23 -0.04 3.65 3.85 1mlcA1 PRO 120 HA -0.20 0.14 0.62 -0.51 4.44 4.49 1mlcA1 PRO 120 HB2 -0.35 0.08 -0.09 -0.04 2.28 1.88 1mlcA1 PRO 120 HB3 -0.41 -0.09 0.01 -0.04 2.02 1.48 1mlcA1 PRO 120 HG2 -0.62 0.05 0.02 -0.04 2.03 1.44 1mlcA1 PRO 120 HG3 -1.35 0.02 -0.06 -0.04 2.03 0.60 1mlcA1 PRO 120 HD2 -0.14 0.10 0.17 -0.04 3.68 3.77 1mlcA1 PRO 120 HD3 -0.24 0.13 0.12 -0.04 3.65 3.62 1mlcA1 SER 121 H -0.12 0.08 0.20 -0.55 8.46 8.07 1mlcA1 SER 121 HA -0.06 0.16 0.42 -0.75 4.49 4.26 1mlcA1 SER 121 HB2 -0.05 -0.02 0.19 -0.04 3.95 4.03 1mlcA1 SER 121 HB3 -0.07 0.15 0.14 -0.04 3.93 4.11 1mlcA1 SER 122 H -0.03 0.20 0.19 -0.55 8.46 8.28 1mlcA1 SER 122 HA -0.02 0.15 0.51 -0.75 4.49 4.37 1mlcA1 SER 122 HB2 -0.00 0.05 -0.03 -0.04 3.95 3.93 1mlcA1 SER 122 HB3 0.00 0.08 0.13 -0.04 3.93 4.09 1mlcA1 GLU 123 H -0.04 0.02 -0.18 -0.55 8.60 7.86 1mlcA1 GLU 123 HA -0.02 0.14 0.27 -0.75 4.29 3.92 1mlcA1 GLU 123 HB2 -0.03 0.07 -0.09 -0.04 2.09 2.00 1mlcA1 GLU 123 HB3 -0.02 0.06 0.07 -0.04 1.99 2.06 1mlcA1 GLU 123 HG2 -0.04 -0.15 0.09 -0.04 2.34 2.19 1mlcA1 GLU 123 HG3 -0.03 0.07 0.02 -0.04 2.34 2.35 1mlcA1 GLN 124 H -0.06 0.02 -0.24 -0.55 8.47 7.64 1mlcA1 GLN 124 HA -0.06 0.08 0.36 -0.75 4.36 3.98 1mlcA1 GLN 124 HB2 -0.10 -0.12 0.12 -0.04 2.15 2.01 1mlcA1 GLN 124 HB3 -0.13 0.14 0.01 -0.04 2.02 2.00 1mlcA1 GLN 124 HG2 -0.10 0.15 -0.11 -0.04 2.40 2.30 1mlcA1 GLN 124 HG3 -0.08 -0.01 0.01 -0.04 2.39 2.27 1mlcA1 GLN 124 HE21 -0.12 -0.01 -0.11 -0.04 6.97 6.69 1mlcA1 GLN 124 HE22 -0.09 0.06 -0.17 -0.04 7.69 7.46 1mlcA1 LEU 125 H -0.07 0.36 -0.29 -0.55 8.37 7.81 1mlcA1 LEU 125 HA -0.08 0.05 0.33 -0.75 4.35 3.90 1mlcA1 LEU 125 HB2 -0.04 0.12 0.10 -0.04 1.64 1.78 1mlcA1 LEU 125 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1mlcA1 LEU 125 HG -0.00 0.00 -0.01 -0.04 1.64 1.59 1mlcA1 LEU 125 HD13 -0.27 -0.01 -0.06 -0.04 0.93 0.55 1mlcA1 LEU 125 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.61 1mlcA1 THR 126 H -0.03 0.31 -0.74 -0.55 8.28 7.26 1mlcA1 THR 126 HA -0.01 0.05 0.52 -0.75 4.39 4.20 1mlcA1 THR 126 HB -0.02 0.13 0.07 -0.04 4.32 4.46 1mlcA1 THR 126 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.21 1mlcA1 SER 127 H -0.04 0.65 -0.10 -0.55 8.46 8.43 1mlcA1 SER 127 HA -0.02 0.13 0.71 -0.75 4.49 4.55 1mlcA1 SER 127 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1mlcA1 SER 127 HB3 -0.04 0.10 0.06 -0.04 3.93 4.01 1mlcA1 GLY 128 H -0.02 0.27 -0.51 -0.55 8.43 7.62 1mlcA1 GLY 128 HA2 -0.01 0.03 0.33 -0.51 4.01 3.86 1mlcA1 GLY 128 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 1mlcA1 GLY 129 H -0.06 0.40 -0.05 -0.55 8.43 8.17 1mlcA1 GLY 129 HA2 -0.05 0.04 0.59 -0.51 4.01 4.09 1mlcA1 GLY 129 HA3 -0.06 0.11 0.26 -0.51 4.01 3.80 1mlcA1 ALA 130 H -0.12 0.43 -0.23 -0.55 8.40 7.94 1mlcA1 ALA 130 HA -0.26 0.13 0.72 -0.75 4.34 4.19 1mlcA1 ALA 130 HB3 -0.47 0.01 -0.16 -0.04 1.41 0.75 1mlcA1 SER 131 H -0.20 0.12 0.04 -0.55 8.46 7.88 1mlcA1 SER 131 HA -0.21 0.26 0.91 -0.75 4.49 4.69 1mlcA1 SER 131 HB2 -0.15 -0.05 -0.04 -0.04 3.95 3.66 1mlcA1 SER 131 HB3 -0.17 0.08 -0.21 -0.04 3.93 3.59 1mlcA1 VAL 132 H -0.33 0.80 0.30 -0.55 8.24 8.45 1mlcA1 VAL 132 HA -0.14 0.18 0.70 -0.75 4.13 4.11 1mlcA1 VAL 132 HB -0.43 -0.05 0.14 -0.04 2.12 1.74 1mlcA1 VAL 132 HG13 0.20 -0.00 0.00 -0.04 0.97 1.12 1mlcA1 VAL 132 HG23 -0.37 0.02 -0.06 -0.04 0.95 0.49 1mlcA1 VAL 133 H 0.03 0.44 0.21 -0.55 8.24 8.38 1mlcA1 VAL 133 HA 0.04 0.15 0.82 -0.75 4.13 4.39 1mlcA1 VAL 133 HB -0.14 0.01 -0.01 -0.04 2.12 1.94 1mlcA1 VAL 133 HG13 -0.49 -0.00 -0.12 -0.04 0.97 0.32 1mlcA1 VAL 133 HG23 -0.14 0.01 -0.35 -0.04 0.95 0.43 1mlcA1 CYS 134 H -0.06 0.13 0.07 -0.55 8.50 8.09 1mlcA1 CYS 134 HA 0.00 0.39 1.08 -0.75 4.58 5.30 1mlcA1 CYS 134 HB2 0.41 -0.01 -0.23 -0.04 2.97 3.10 1mlcA1 CYS 134 HB3 0.03 -0.07 0.11 -0.04 2.97 3.00 1mlcA1 PHE 135 H 0.12 0.61 0.37 -0.55 8.34 8.88 1mlcA1 PHE 135 HA 0.05 0.13 0.94 -0.75 4.62 4.98 1mlcA1 PHE 135 HB2 0.19 0.00 0.19 -0.04 3.15 3.49 1mlcA1 PHE 135 HB3 0.09 -0.01 0.06 -0.04 3.06 3.16 1mlcA1 PHE 135 HD2 0.24 0.03 -0.02 -0.04 7.28 7.50 1mlcA1 PHE 135 HE2 -0.20 0.00 -0.07 -0.04 7.38 7.07 1mlcA1 PHE 135 HZ -0.13 0.00 -0.07 -0.04 7.32 7.08 1mlcA1 LEU 136 H 0.17 0.57 0.19 -0.55 8.37 8.75 1mlcA1 LEU 136 HA 0.05 0.18 0.39 -0.75 4.35 4.21 1mlcA1 LEU 136 HB2 -0.13 -0.04 0.11 -0.04 1.64 1.54 1mlcA1 LEU 136 HB3 -0.16 -0.00 -0.09 -0.04 1.64 1.35 1mlcA1 LEU 136 HG -0.09 0.06 -0.31 -0.04 1.64 1.26 1mlcA1 LEU 136 HD13 -0.13 0.03 -0.18 -0.04 0.93 0.61 1mlcA1 LEU 136 HD23 -0.24 -0.00 -0.15 -0.04 0.89 0.46 1mlcA1 ASN 137 H 0.12 0.60 0.12 -0.55 8.53 8.82 1mlcA1 ASN 137 HA 0.12 -0.02 0.63 -0.75 4.76 4.74 1mlcA1 ASN 137 HB2 0.07 0.11 0.11 -0.04 2.88 3.13 1mlcA1 ASN 137 HB3 0.03 0.01 0.05 -0.04 2.79 2.83 1mlcA1 ASN 137 HD21 -0.14 -0.02 -0.04 -0.04 7.03 6.78 1mlcA1 ASN 137 HD22 0.02 0.05 -0.03 -0.04 7.74 7.75 1mlcA1 ASN 138 H 0.03 0.08 0.21 -0.55 8.53 8.30 1mlcA1 ASN 138 HA -0.03 0.11 0.36 -0.75 4.76 4.45 1mlcA1 ASN 138 HB2 0.05 0.09 0.02 -0.04 2.88 3.01 1mlcA1 ASN 138 HB3 0.01 0.02 0.08 -0.04 2.79 2.86 1mlcA1 ASN 138 HD21 0.00 0.00 -0.06 -0.04 7.03 6.93 1mlcA1 ASN 138 HD22 0.03 0.04 -0.22 -0.04 7.74 7.56 1mlcA1 PHE 139 H -0.23 0.33 -0.00 -0.55 8.34 7.88 1mlcA1 PHE 139 HA 0.09 0.29 0.62 -0.75 4.62 4.87 1mlcA1 PHE 139 HB2 -0.18 0.11 0.01 -0.04 3.15 3.05 1mlcA1 PHE 139 HB3 -0.12 -0.08 -0.27 -0.04 3.06 2.55 1mlcA1 PHE 139 HD2 -0.00 0.14 -0.35 -0.04 7.28 7.03 1mlcA1 PHE 139 HE2 0.08 0.16 -0.07 -0.04 7.38 7.51 1mlcA1 PHE 139 HZ 0.18 -0.02 -0.19 -0.04 7.32 7.26 1mlcA1 TYR 140 H 0.44 0.98 0.36 -0.55 8.29 9.52 1mlcA1 TYR 140 HA 0.27 -0.06 0.31 -0.75 4.56 4.32 1mlcA1 TYR 140 HB2 0.05 0.07 -0.13 -0.04 3.06 3.00 1mlcA1 TYR 140 HB3 0.10 0.04 0.04 -0.04 2.98 3.11 1mlcA1 TYR 140 HD2 0.07 0.03 -0.09 -0.04 7.15 7.12 1mlcA1 TYR 140 HE2 0.09 0.00 0.05 -0.04 6.85 6.96 1mlcA1 PRO 141 HA -1.56 0.14 0.34 -0.51 4.44 2.86 1mlcA1 PRO 141 HB2 -0.26 -0.11 0.12 -0.04 2.28 1.99 1mlcA1 PRO 141 HB3 -0.40 0.08 0.13 -0.04 2.02 1.79 1mlcA1 PRO 141 HG2 -0.10 0.08 0.03 -0.04 2.03 2.00 1mlcA1 PRO 141 HG3 -0.12 0.04 0.11 -0.04 2.03 2.02 1mlcA1 PRO 141 HD2 -0.10 0.07 0.51 -0.04 3.68 4.12 1mlcA1 PRO 141 HD3 0.02 0.09 0.14 -0.04 3.65 3.86 1mlcA1 LYS 142 H -0.34 0.13 0.11 -0.55 8.42 7.77 1mlcA1 LYS 142 HA -0.05 0.12 0.32 -0.75 4.32 3.96 1mlcA1 LYS 142 HB2 -1.38 0.04 0.08 -0.04 1.87 0.56 1mlcA1 LYS 142 HB3 -0.40 -0.03 0.09 -0.04 1.79 1.40 1mlcA1 LYS 142 HG2 -0.34 -0.00 -0.20 -0.04 1.46 0.87 1mlcA1 LYS 142 HG3 -0.53 0.02 0.04 -0.04 1.46 0.94 1mlcA1 LYS 142 HD2 -0.78 0.00 -0.01 -0.04 1.69 0.86 1mlcA1 LYS 142 HD3 -0.39 -0.01 -0.05 -0.04 1.68 1.19 1mlcA1 LYS 142 HE2 -0.58 -0.01 -0.03 -0.04 2.99 2.33 1mlcA1 LYS 142 HE3 -0.40 0.03 -0.01 -0.04 2.99 2.57 1mlcA1 ASP 143 H -0.03 -0.01 -0.19 -0.55 8.40 7.62 1mlcA1 ASP 143 HA 0.02 0.05 0.40 -0.75 4.63 4.34 1mlcA1 ASP 143 HB2 -0.00 0.00 -0.02 -0.04 2.71 2.65 1mlcA1 ASP 143 HB3 -0.02 0.04 0.03 -0.04 2.70 2.70 1mlcA1 ILE 144 H 0.16 0.25 0.29 -0.55 8.25 8.40 1mlcA1 ILE 144 HA 0.15 0.17 0.75 -0.75 4.18 4.49 1mlcA1 ILE 144 HB -0.17 0.07 -0.26 -0.04 1.89 1.49 1mlcA1 ILE 144 HG12 -0.18 -0.06 -0.17 -0.04 1.49 1.05 1mlcA1 ILE 144 HG13 -0.15 0.15 0.09 -0.04 1.21 1.25 1mlcA1 ILE 144 HG23 0.22 -0.01 -0.17 -0.04 0.93 0.93 1mlcA1 ILE 144 HD13 -1.03 -0.02 -0.13 -0.04 0.88 -0.34 1mlcA1 ASN 145 H 0.02 0.56 0.28 -0.55 8.53 8.84 1mlcA1 ASN 145 HA 0.10 0.16 0.96 -0.75 4.76 5.23 1mlcA1 ASN 145 HB2 0.04 -0.02 -0.18 -0.04 2.88 2.68 1mlcA1 ASN 145 HB3 0.02 -0.05 0.09 -0.04 2.79 2.81 1mlcA1 ASN 145 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 1mlcA1 ASN 145 HD22 0.01 -0.04 -0.10 -0.04 7.74 7.57 1mlcA1 VAL 146 H 0.06 0.15 0.17 -0.55 8.24 8.07 1mlcA1 VAL 146 HA -0.11 0.32 0.92 -0.75 4.13 4.51 1mlcA1 VAL 146 HB -0.03 -0.03 -0.02 -0.04 2.12 2.00 1mlcA1 VAL 146 HG13 -0.33 0.02 -0.17 -0.04 0.97 0.45 1mlcA1 VAL 146 HG23 -0.10 0.01 -0.18 -0.04 0.95 0.63 1mlcA1 LYS 147 H -0.20 0.61 0.29 -0.55 8.42 8.57 1mlcA1 LYS 147 HA 0.03 0.14 0.81 -0.75 4.32 4.55 1mlcA1 LYS 147 HB2 -0.06 0.02 0.03 -0.04 1.87 1.82 1mlcA1 LYS 147 HB3 -0.02 -0.01 -0.11 -0.04 1.79 1.61 1mlcA1 LYS 147 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 1mlcA1 LYS 147 HG3 0.03 0.04 0.07 -0.04 1.46 1.57 1mlcA1 LYS 147 HD2 -0.01 0.01 -0.31 -0.04 1.69 1.34 1mlcA1 LYS 147 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.48 1mlcA1 LYS 147 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1mlcA1 LYS 147 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1mlcA1 TRP 148 H 0.24 0.26 0.20 -0.55 7.97 8.12 1mlcA1 TRP 148 HA 0.02 0.32 0.97 -0.75 4.62 5.17 1mlcA1 TRP 148 HB2 0.02 0.07 0.07 -0.04 3.23 3.35 1mlcA1 TRP 148 HB3 0.04 -0.00 -0.03 -0.04 3.23 3.20 1mlcA1 TRP 148 HD1 0.00 -0.00 -0.21 -0.04 7.22 6.97 1mlcA1 TRP 148 HE1 -0.03 -0.04 -0.36 -0.04 10.20 9.73 1mlcA1 TRP 148 HE3 0.12 0.03 -0.01 -0.04 7.59 7.68 1mlcA1 TRP 148 HZ2 -0.05 0.28 -0.09 -0.04 7.44 7.54 1mlcA1 TRP 148 HZ3 0.14 -0.02 -0.25 -0.04 7.13 6.95 1mlcA1 TRP 148 HH2 -0.01 0.00 -0.38 -0.04 7.19 6.77 1mlcA1 LYS 149 H 0.25 0.48 0.21 -0.55 8.42 8.81 1mlcA1 LYS 149 HA 0.07 0.26 0.57 -0.75 4.32 4.46 1mlcA1 LYS 149 HB2 0.02 -0.05 -0.15 -0.04 1.87 1.64 1mlcA1 LYS 149 HB3 0.00 -0.10 -0.38 -0.04 1.79 1.28 1mlcA1 LYS 149 HG2 0.02 0.01 -0.49 -0.04 1.46 0.96 1mlcA1 LYS 149 HG3 0.02 0.01 -0.50 -0.04 1.46 0.94 1mlcA1 LYS 149 HD2 -0.02 -0.07 -0.20 -0.04 1.69 1.36 1mlcA1 LYS 149 HD3 -0.01 0.13 -0.20 -0.04 1.68 1.57 1mlcA1 LYS 149 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.94 1mlcA1 LYS 149 HE3 -0.00 -0.02 -0.13 -0.04 2.99 2.79 1mlcA1 ILE 150 H -0.04 0.69 0.02 -0.55 8.25 8.38 1mlcA1 ILE 150 HA -0.30 0.33 0.98 -0.75 4.18 4.44 1mlcA1 ILE 150 HB -0.25 0.05 0.14 -0.04 1.89 1.79 1mlcA1 ILE 150 HG12 -0.04 0.01 -0.13 -0.04 1.49 1.29 1mlcA1 ILE 150 HG13 0.02 -0.10 -0.32 -0.04 1.21 0.78 1mlcA1 ILE 150 HG23 -0.67 -0.01 -0.12 -0.04 0.93 0.09 1mlcA1 ILE 150 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.71 1mlcA1 ASP 151 H -0.18 0.57 0.28 -0.55 8.40 8.52 1mlcA1 ASP 151 HA -0.06 -0.04 0.42 -0.75 4.63 4.19 1mlcA1 ASP 151 HB2 0.03 0.25 0.05 -0.04 2.71 3.01 1mlcA1 ASP 151 HB3 0.00 0.05 0.25 -0.04 2.70 2.96 1mlcA1 GLY 152 H -0.05 0.09 -0.13 -0.55 8.43 7.80 1mlcA1 GLY 152 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 1mlcA1 GLY 152 HA3 -0.02 0.07 0.19 -0.51 4.01 3.74 1mlcA1 SER 153 H -0.03 0.54 -0.78 -0.55 8.46 7.65 1mlcA1 SER 153 HA -0.00 0.02 0.50 -0.75 4.49 4.26 1mlcA1 SER 153 HB2 -0.03 0.11 0.18 -0.04 3.95 4.17 1mlcA1 SER 153 HB3 -0.01 0.10 -0.01 -0.04 3.93 3.96 1mlcA1 GLU 154 H 0.01 0.07 0.19 -0.55 8.60 8.33 1mlcA1 GLU 154 HA 0.04 0.14 0.43 -0.75 4.29 4.16 1mlcA1 GLU 154 HB2 0.03 0.03 0.10 -0.04 2.09 2.22 1mlcA1 GLU 154 HB3 0.02 -0.05 0.16 -0.04 1.99 2.08 1mlcA1 GLU 154 HG2 0.03 -0.08 -0.19 -0.04 2.34 2.06 1mlcA1 GLU 154 HG3 0.05 0.07 -0.32 -0.04 2.34 2.11 1mlcA1 ARG 155 H 0.11 0.68 0.33 -0.55 8.46 9.03 1mlcA1 ARG 155 HA 0.03 0.07 0.74 -0.75 4.34 4.43 1mlcA1 ARG 155 HB2 0.02 0.09 -0.09 -0.04 1.90 1.88 1mlcA1 ARG 155 HB3 0.11 -0.05 -0.13 -0.04 1.80 1.69 1mlcA1 ARG 155 HG2 -0.00 0.01 -0.11 -0.04 1.67 1.53 1mlcA1 ARG 155 HG3 0.02 0.01 -0.35 -0.04 1.67 1.32 1mlcA1 ARG 155 HD2 -0.00 -0.02 0.13 -0.04 3.22 3.29 1mlcA1 ARG 155 HD3 0.01 -0.04 0.17 -0.04 3.22 3.32 1mlcA1 GLN 156 H 0.03 0.00 0.19 -0.55 8.47 8.15 1mlcA1 GLN 156 HA 0.08 0.23 0.96 -0.75 4.36 4.88 1mlcA1 GLN 156 HB2 0.05 0.02 0.03 -0.04 2.15 2.20 1mlcA1 GLN 156 HB3 0.05 0.04 -0.08 -0.04 2.02 1.99 1mlcA1 GLN 156 HG2 0.03 -0.12 0.15 -0.04 2.40 2.41 1mlcA1 GLN 156 HG3 0.03 0.02 -0.04 -0.04 2.39 2.35 1mlcA1 GLN 156 HE21 0.02 0.02 -0.05 -0.04 6.97 6.92 1mlcA1 GLN 156 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 1mlcA1 ASN 157 H 0.02 -0.03 0.18 -0.55 8.53 8.15 1mlcA1 ASN 157 HA 0.01 0.12 0.76 -0.75 4.76 4.89 1mlcA1 ASN 157 HB2 0.00 -0.04 0.18 -0.04 2.88 2.99 1mlcA1 ASN 157 HB3 -0.00 0.06 0.04 -0.04 2.79 2.84 1mlcA1 ASN 157 HD21 0.01 0.04 0.00 -0.04 7.03 7.04 1mlcA1 ASN 157 HD22 0.01 -0.04 0.04 -0.04 7.74 7.71 1mlcA1 GLY 158 H -0.01 0.16 0.21 -0.55 8.43 8.25 1mlcA1 GLY 158 HA2 -0.04 0.00 0.34 -0.51 4.01 3.79 1mlcA1 GLY 158 HA3 -0.07 0.24 0.66 -0.51 4.01 4.33 1mlcA1 VAL 159 H -0.02 0.15 -0.09 -0.55 8.24 7.73 1mlcA1 VAL 159 HA -0.14 0.30 0.74 -0.75 4.13 4.29 1mlcA1 VAL 159 HB 0.07 0.07 0.03 -0.04 2.12 2.24 1mlcA1 VAL 159 HG13 0.21 -0.02 -0.26 -0.04 0.97 0.86 1mlcA1 VAL 159 HG23 -0.06 0.00 -0.34 -0.04 0.95 0.51 1mlcA1 LEU 160 H -0.03 0.51 0.27 -0.55 8.37 8.57 1mlcA1 LEU 160 HA 0.05 0.11 0.83 -0.75 4.35 4.58 1mlcA1 LEU 160 HB2 -0.03 0.05 -0.06 -0.04 1.64 1.57 1mlcA1 LEU 160 HB3 -0.01 -0.07 0.17 -0.04 1.64 1.68 1mlcA1 LEU 160 HG 0.03 0.06 0.01 -0.04 1.64 1.71 1mlcA1 LEU 160 HD13 0.01 0.01 -0.04 -0.04 0.93 0.88 1mlcA1 LEU 160 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.78 1mlcA1 ASN 161 H 0.09 0.21 0.19 -0.55 8.53 8.47 1mlcA1 ASN 161 HA -0.09 0.27 1.04 -0.75 4.76 5.22 1mlcA1 ASN 161 HB2 0.11 -0.01 -0.03 -0.04 2.88 2.91 1mlcA1 ASN 161 HB3 -0.66 0.05 0.08 -0.04 2.79 2.22 1mlcA1 ASN 161 HD21 0.17 0.02 -0.06 -0.04 7.03 7.13 1mlcA1 ASN 161 HD22 0.33 0.02 -0.02 -0.04 7.74 8.03 1mlcA1 SER 162 H -0.44 0.55 0.35 -0.55 8.46 8.37 1mlcA1 SER 162 HA 0.25 0.10 0.79 -0.75 4.49 4.87 1mlcA1 SER 162 HB2 0.06 0.05 -0.34 -0.04 3.95 3.68 1mlcA1 SER 162 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 1mlcA1 TRP 163 H 0.44 0.24 0.26 -0.55 7.97 8.37 1mlcA1 TRP 163 HA 0.12 0.24 1.09 -0.75 4.62 5.32 1mlcA1 TRP 163 HB2 0.05 -0.06 0.08 -0.04 3.23 3.27 1mlcA1 TRP 163 HB3 0.07 0.15 0.05 -0.04 3.23 3.46 1mlcA1 TRP 163 HD1 0.12 0.01 0.01 -0.04 7.22 7.31 1mlcA1 TRP 163 HE1 0.16 0.08 -0.01 -0.04 10.20 10.40 1mlcA1 TRP 163 HE3 0.06 -0.07 -0.11 -0.04 7.59 7.42 1mlcA1 TRP 163 HZ2 0.04 0.09 0.00 -0.04 7.44 7.54 1mlcA1 TRP 163 HZ3 0.05 0.05 -0.20 -0.04 7.13 6.99 1mlcA1 TRP 163 HH2 0.05 -0.01 -0.04 -0.04 7.19 7.15 1mlcA1 THR 164 H 0.23 0.48 0.37 -0.55 8.28 8.81 1mlcA1 THR 164 HA 0.13 0.04 0.75 -0.75 4.39 4.55 1mlcA1 THR 164 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 1mlcA1 THR 164 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 1mlcA1 ASP 165 H 0.10 0.05 0.16 -0.55 8.40 8.16 1mlcA1 ASP 165 HA 0.15 0.05 0.50 -0.75 4.63 4.58 1mlcA1 ASP 165 HB2 0.06 -0.03 0.17 -0.04 2.71 2.87 1mlcA1 ASP 165 HB3 0.03 0.06 -0.03 -0.04 2.70 2.72 1mlcA1 GLN 166 H 0.07 0.09 0.08 -0.55 8.47 8.17 1mlcA1 GLN 166 HA -0.61 0.21 0.36 -0.75 4.36 3.57 1mlcA1 GLN 166 HB2 -0.12 -0.03 0.07 -0.04 2.15 2.03 1mlcA1 GLN 166 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.91 1mlcA1 GLN 166 HG2 -0.20 0.06 -0.22 -0.04 2.40 1.99 1mlcA1 GLN 166 HG3 -0.44 0.09 -0.30 -0.04 2.39 1.70 1mlcA1 GLN 166 HE21 -0.06 0.47 0.19 -0.04 6.97 7.52 1mlcA1 GLN 166 HE22 -0.21 0.40 0.12 -0.04 7.69 7.95 1mlcA1 ASP 167 H -0.27 0.91 0.27 -0.55 8.40 8.75 1mlcA1 ASP 167 HA -0.07 -0.02 0.45 -0.75 4.63 4.23 1mlcA1 ASP 167 HB2 -0.11 0.19 0.11 -0.04 2.71 2.86 1mlcA1 ASP 167 HB3 -0.12 -0.25 0.11 -0.04 2.70 2.40 1mlcA1 SER 168 H -0.04 0.12 0.24 -0.55 8.46 8.23 1mlcA1 SER 168 HA -0.02 0.17 0.45 -0.75 4.49 4.33 1mlcA1 SER 168 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.92 1mlcA1 SER 168 HB3 0.00 0.07 0.13 -0.04 3.93 4.09 1mlcA1 LYS 169 H -0.04 -0.02 -0.01 -0.55 8.42 7.79 1mlcA1 LYS 169 HA -0.02 0.17 0.59 -0.75 4.32 4.31 1mlcA1 LYS 169 HB2 -0.03 -0.08 0.10 -0.04 1.87 1.83 1mlcA1 LYS 169 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.78 1mlcA1 LYS 169 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 1mlcA1 LYS 169 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 1mlcA1 LYS 169 HD2 -0.01 -0.02 -0.17 -0.04 1.69 1.45 1mlcA1 LYS 169 HD3 -0.02 -0.07 0.06 -0.04 1.68 1.61 1mlcA1 LYS 169 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1mlcA1 LYS 169 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.97 1mlcA1 ASP 170 H -0.07 -0.08 -0.17 -0.55 8.40 7.53 1mlcA1 ASP 170 HA -0.07 0.36 1.01 -0.75 4.63 5.18 1mlcA1 ASP 170 HB2 -0.05 0.08 0.07 -0.04 2.71 2.76 1mlcA1 ASP 170 HB3 -0.04 -0.04 -0.20 -0.04 2.70 2.37 1mlcA1 SER 171 H -0.12 0.35 -0.15 -0.55 8.46 7.99 1mlcA1 SER 171 HA -0.20 0.20 0.26 -0.75 4.49 3.99 1mlcA1 SER 171 HB2 -0.23 0.12 -0.25 -0.04 3.95 3.55 1mlcA1 SER 171 HB3 -0.28 0.00 0.04 -0.04 3.93 3.65 1mlcA1 THR 172 H -0.17 -0.13 -0.22 -0.55 8.28 7.20 1mlcA1 THR 172 HA -0.10 0.31 0.71 -0.75 4.39 4.55 1mlcA1 THR 172 HB -0.08 0.01 -0.07 -0.04 4.32 4.13 1mlcA1 THR 172 HG23 -0.01 0.09 -0.27 -0.04 1.22 0.99 1mlcA1 TYR 173 H -0.27 0.61 0.29 -0.55 8.29 8.37 1mlcA1 TYR 173 HA -0.12 0.19 0.71 -0.75 4.56 4.59 1mlcA1 TYR 173 HB2 -0.93 0.05 -0.05 -0.04 3.06 2.09 1mlcA1 TYR 173 HB3 -0.17 0.03 0.12 -0.04 2.98 2.91 1mlcA1 TYR 173 HD2 -0.06 0.26 -0.09 -0.04 7.15 7.22 1mlcA1 TYR 173 HE2 0.03 -0.06 -0.01 -0.04 6.85 6.78 1mlcA1 SER 174 H 0.07 0.36 0.35 -0.55 8.46 8.69 1mlcA1 SER 174 HA 0.19 0.29 0.68 -0.75 4.49 4.90 1mlcA1 SER 174 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.91 1mlcA1 SER 174 HB3 0.08 0.04 0.12 -0.04 3.93 4.12 1mlcA1 MET 175 H 0.19 0.52 0.27 -0.55 8.47 8.90 1mlcA1 MET 175 HA -0.16 0.15 0.86 -0.75 4.52 4.61 1mlcA1 MET 175 HB2 -1.20 0.17 0.18 -0.04 2.15 1.26 1mlcA1 MET 175 HB3 -0.70 -0.03 -0.04 -0.04 2.03 1.21 1mlcA1 MET 175 HG2 -0.01 -0.01 -0.07 -0.04 2.63 2.51 1mlcA1 MET 175 HG3 -0.16 -0.06 0.01 -0.04 2.56 2.31 1mlcA1 MET 175 HE3 -0.75 -0.02 -0.22 -0.04 2.10 1.07 1mlcA1 SER 176 H -0.05 0.25 0.26 -0.55 8.46 8.37 1mlcA1 SER 176 HA 0.17 0.30 0.97 -0.75 4.49 5.17 1mlcA1 SER 176 HB2 0.20 -0.02 0.03 -0.04 3.95 4.13 1mlcA1 SER 176 HB3 0.36 -0.05 0.05 -0.04 3.93 4.25 1mlcA1 SER 177 H 0.03 0.50 0.23 -0.55 8.46 8.67 1mlcA1 SER 177 HA 0.02 0.19 0.80 -0.75 4.49 4.75 1mlcA1 SER 177 HB2 -0.00 -0.00 -0.04 -0.04 3.95 3.87 1mlcA1 SER 177 HB3 0.04 0.03 -0.02 -0.04 3.93 3.94 1mlcA1 THR 178 H 0.02 0.74 0.28 -0.55 8.28 8.76 1mlcA1 THR 178 HA -0.07 0.21 0.98 -0.75 4.39 4.76 1mlcA1 THR 178 HB -0.08 0.00 0.13 -0.04 4.32 4.33 1mlcA1 THR 178 HG23 -0.14 -0.01 -0.23 -0.04 1.22 0.80 1mlcA1 LEU 179 H -0.73 0.66 0.30 -0.55 8.37 8.05 1mlcA1 LEU 179 HA -0.49 0.23 0.80 -0.75 4.35 4.13 1mlcA1 LEU 179 HB2 -1.85 -0.02 -0.08 -0.04 1.64 -0.34 1mlcA1 LEU 179 HB3 -1.44 -0.02 0.13 -0.04 1.64 0.27 1mlcA1 LEU 179 HG -0.32 0.00 -0.42 -0.04 1.64 0.86 1mlcA1 LEU 179 HD13 -0.23 0.01 -0.20 -0.04 0.93 0.47 1mlcA1 LEU 179 HD23 -0.14 -0.02 -0.13 -0.04 0.89 0.55 1mlcA1 THR 180 H -0.21 0.58 0.24 -0.55 8.28 8.34 1mlcA1 THR 180 HA -0.17 0.11 0.89 -0.75 4.39 4.46 1mlcA1 THR 180 HB -0.09 0.00 -0.02 -0.04 4.32 4.17 1mlcA1 THR 180 HG23 -0.11 -0.03 -0.13 -0.04 1.22 0.91 1mlcA1 LEU 181 H -0.12 0.65 0.27 -0.55 8.37 8.62 1mlcA1 LEU 181 HA -0.03 0.16 0.71 -0.75 4.35 4.44 1mlcA1 LEU 181 HB2 0.01 0.05 0.02 -0.04 1.64 1.69 1mlcA1 LEU 181 HB3 0.05 -0.17 0.15 -0.04 1.64 1.64 1mlcA1 LEU 181 HG -0.08 -0.05 -0.66 -0.04 1.64 0.81 1mlcA1 LEU 181 HD13 0.14 0.00 -0.14 -0.04 0.93 0.89 1mlcA1 LEU 181 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1mlcA1 THR 182 H 0.03 0.14 0.18 -0.55 8.28 8.08 1mlcA1 THR 182 HA -0.01 0.35 0.85 -0.75 4.39 4.83 1mlcA1 THR 182 HB 0.02 0.06 0.15 -0.04 4.32 4.51 1mlcA1 THR 182 HG23 0.00 0.05 -0.00 -0.04 1.22 1.23 1mlcA1 LYS 183 H -0.00 0.37 -0.49 -0.55 8.42 7.74 1mlcA1 LYS 183 HA 0.04 0.10 0.33 -0.75 4.32 4.03 1mlcA1 LYS 183 HB2 -0.02 0.06 0.03 -0.04 1.87 1.90 1mlcA1 LYS 183 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 1mlcA1 LYS 183 HG2 0.07 -0.04 -0.17 -0.04 1.46 1.28 1mlcA1 LYS 183 HG3 0.03 0.07 0.04 -0.04 1.46 1.56 1mlcA1 LYS 183 HD2 0.01 0.12 0.10 -0.04 1.69 1.88 1mlcA1 LYS 183 HD3 0.02 -0.08 -0.00 -0.04 1.68 1.58 1mlcA1 LYS 183 HE2 0.02 0.05 0.00 -0.04 2.99 3.02 1mlcA1 LYS 183 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1mlcA1 ASP 184 H 0.05 0.11 -0.29 -0.55 8.40 7.72 1mlcA1 ASP 184 HA 0.06 0.12 0.07 -0.75 4.63 4.13 1mlcA1 ASP 184 HB2 0.03 0.04 0.04 -0.04 2.71 2.77 1mlcA1 ASP 184 HB3 0.04 -0.02 0.04 -0.04 2.70 2.71 1mlcA1 GLU 185 H 0.10 0.08 -0.27 -0.55 8.60 7.96 1mlcA1 GLU 185 HA 0.13 0.17 0.57 -0.75 4.29 4.40 1mlcA1 GLU 185 HB2 0.09 -0.00 0.06 -0.04 2.09 2.20 1mlcA1 GLU 185 HB3 0.11 -0.06 0.08 -0.04 1.99 2.09 1mlcA1 GLU 185 HG2 0.15 0.02 -0.26 -0.04 2.34 2.20 1mlcA1 GLU 185 HG3 0.28 0.03 0.01 -0.04 2.34 2.62 1mlcA1 TYR 186 H 0.24 0.35 -0.15 -0.55 8.29 8.18 1mlcA1 TYR 186 HA 0.26 0.03 0.40 -0.75 4.56 4.49 1mlcA1 TYR 186 HB2 -0.01 -0.04 0.03 -0.04 3.06 3.00 1mlcA1 TYR 186 HB3 0.03 0.18 0.16 -0.04 2.98 3.31 1mlcA1 TYR 186 HD2 -0.15 0.01 -0.10 -0.04 7.15 6.87 1mlcA1 TYR 186 HE2 -0.15 -0.00 -0.05 -0.04 6.85 6.60 1mlcA1 GLU 187 H 0.17 0.37 -0.26 -0.55 8.60 8.33 1mlcA1 GLU 187 HA -0.06 0.10 0.39 -0.75 4.29 3.97 1mlcA1 GLU 187 HB2 0.06 0.07 -0.02 -0.04 2.09 2.15 1mlcA1 GLU 187 HB3 0.03 -0.03 0.14 -0.04 1.99 2.08 1mlcA1 GLU 187 HG2 0.16 -0.01 -0.02 -0.04 2.34 2.43 1mlcA1 GLU 187 HG3 0.20 0.14 -0.02 -0.04 2.34 2.62 1mlcA1 ARG 188 H 0.03 0.30 -0.91 -0.55 8.46 7.33 1mlcA1 ARG 188 HA -0.15 0.22 0.96 -0.75 4.34 4.62 1mlcA1 ARG 188 HB2 -0.15 0.04 0.09 -0.04 1.90 1.84 1mlcA1 ARG 188 HB3 -0.25 -0.06 0.22 -0.04 1.80 1.67 1mlcA1 ARG 188 HG2 -0.07 -0.04 -0.00 -0.04 1.67 1.52 1mlcA1 ARG 188 HG3 -0.03 0.02 -0.35 -0.04 1.67 1.26 1mlcA1 ARG 188 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1mlcA1 ARG 188 HD3 0.01 0.19 0.05 -0.04 3.22 3.43 1mlcA1 HIS 189 H -0.10 0.43 -0.13 -0.55 8.41 8.06 1mlcA1 HIS 189 HA -0.08 0.08 0.61 -0.75 4.63 4.48 1mlcA1 HIS 189 HB2 -0.02 0.09 -0.05 -0.04 3.26 3.24 1mlcA1 HIS 189 HB3 -0.26 -0.20 0.02 -0.04 3.20 2.71 1mlcA1 HIS 189 HD2 -0.08 -0.10 0.06 -0.04 6.97 6.81 1mlcA1 HIS 189 HE1 0.02 -0.09 -0.01 -0.04 7.75 7.62 1mlcA1 ASN 190 H -0.05 0.05 0.15 -0.55 8.53 8.13 1mlcA1 ASN 190 HA -0.10 0.17 0.96 -0.75 4.76 5.04 1mlcA1 ASN 190 HB2 -0.08 0.10 0.00 -0.04 2.88 2.86 1mlcA1 ASN 190 HB3 -0.08 -0.02 0.17 -0.04 2.79 2.82 1mlcA1 ASN 190 HD21 -0.07 0.02 -0.08 -0.04 7.03 6.85 1mlcA1 ASN 190 HD22 -0.07 0.03 -0.02 -0.04 7.74 7.65 1mlcA1 SER 191 H -0.17 0.05 0.25 -0.55 8.46 8.04 1mlcA1 SER 191 HA -0.13 0.40 1.33 -0.75 4.49 5.34 1mlcA1 SER 191 HB2 -0.10 -0.17 0.18 -0.04 3.95 3.81 1mlcA1 SER 191 HB3 -0.06 0.08 -0.21 -0.04 3.93 3.70 1mlcA1 TYR 192 H 0.19 0.72 0.39 -0.55 8.29 9.04 1mlcA1 TYR 192 HA 0.22 0.21 0.87 -0.75 4.56 5.10 1mlcA1 TYR 192 HB2 0.47 -0.01 0.20 -0.04 3.06 3.68 1mlcA1 TYR 192 HB3 0.46 0.05 0.01 -0.04 2.98 3.46 1mlcA1 TYR 192 HD2 0.16 0.05 -0.07 -0.04 7.15 7.26 1mlcA1 TYR 192 HE2 -0.07 0.07 -0.18 -0.04 6.85 6.63 1mlcA1 THR 193 H 0.16 0.54 0.40 -0.55 8.28 8.83 1mlcA1 THR 193 HA 0.03 0.24 0.87 -0.75 4.39 4.77 1mlcA1 THR 193 HB -0.02 -0.02 -0.06 -0.04 4.32 4.18 1mlcA1 THR 193 HG23 -0.06 -0.00 -0.20 -0.04 1.22 0.92 1mlcA1 CYS 194 H -0.20 0.31 0.16 -0.55 8.50 8.22 1mlcA1 CYS 194 HA -0.95 0.19 0.73 -0.75 4.58 3.80 1mlcA1 CYS 194 HB2 -1.30 0.03 -0.19 -0.04 2.97 1.46 1mlcA1 CYS 194 HB3 -0.41 0.03 0.16 -0.04 2.97 2.71 1mlcA1 GLU 195 H -0.28 0.60 0.28 -0.55 8.60 8.66 1mlcA1 GLU 195 HA -0.15 0.38 1.02 -0.75 4.29 4.79 1mlcA1 GLU 195 HB2 -0.11 -0.05 0.11 -0.04 2.09 2.00 1mlcA1 GLU 195 HB3 -0.08 0.03 -0.10 -0.04 1.99 1.80 1mlcA1 GLU 195 HG2 -0.08 0.01 -0.16 -0.04 2.34 2.07 1mlcA1 GLU 195 HG3 -0.11 -0.10 -0.18 -0.04 2.34 1.91 1mlcA1 ALA 196 H -0.12 0.89 0.47 -0.55 8.40 9.09 1mlcA1 ALA 196 HA -0.12 0.25 0.96 -0.75 4.34 4.68 1mlcA1 ALA 196 HB3 -0.17 -0.02 0.01 -0.04 1.41 1.19 1mlcA1 THR 197 H -0.04 0.65 0.33 -0.55 8.28 8.67 1mlcA1 THR 197 HA -0.01 0.15 0.77 -0.75 4.39 4.55 1mlcA1 THR 197 HB -0.01 0.05 0.02 -0.04 4.32 4.34 1mlcA1 THR 197 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 1mlcA1 HIS 198 H 0.03 0.46 0.14 -0.55 8.41 8.50 1mlcA1 HIS 198 HA -0.03 0.15 0.63 -0.75 4.63 4.62 1mlcA1 HIS 198 HB2 -0.12 0.10 -0.37 -0.04 3.26 2.83 1mlcA1 HIS 198 HB3 -0.06 -0.01 -0.14 -0.04 3.20 2.95 1mlcA1 HIS 198 HD2 -0.01 0.35 0.21 -0.04 6.97 7.48 1mlcA1 HIS 198 HE1 0.19 0.32 -0.04 -0.04 7.75 8.18 1mlcA1 LYS 199 H -0.68 0.29 0.16 -0.55 8.42 7.63 1mlcA1 LYS 199 HA -0.13 0.07 0.41 -0.75 4.32 3.92 1mlcA1 LYS 199 HB2 -0.27 0.02 0.17 -0.04 1.87 1.74 1mlcA1 LYS 199 HB3 -0.42 0.06 0.15 -0.04 1.79 1.54 1mlcA1 LYS 199 HG2 -0.08 0.00 -0.03 -0.04 1.46 1.31 1mlcA1 LYS 199 HG3 -0.09 -0.02 0.07 -0.04 1.46 1.39 1mlcA1 LYS 199 HD2 -0.10 -0.01 0.09 -0.04 1.69 1.63 1mlcA1 LYS 199 HD3 -0.04 0.03 0.03 -0.04 1.68 1.66 1mlcA1 LYS 199 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 1mlcA1 LYS 199 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1mlcA1 THR 200 H -0.15 0.06 -0.37 -0.55 8.28 7.27 1mlcA1 THR 200 HA 0.00 0.10 0.26 -0.75 4.39 4.00 1mlcA1 THR 200 HB 0.09 -0.00 0.10 -0.04 4.32 4.47 1mlcA1 THR 200 HG23 0.13 -0.01 -0.20 -0.04 1.22 1.10 1mlcA1 SER 201 H -0.01 0.36 -0.61 -0.55 8.46 7.66 1mlcA1 SER 201 HA 0.01 -0.02 0.63 -0.75 4.49 4.36 1mlcA1 SER 201 HB2 0.03 0.14 -0.21 -0.04 3.95 3.87 1mlcA1 SER 201 HB3 0.02 0.01 -0.11 -0.04 3.93 3.81 1mlcA1 THR 202 H 0.00 0.14 0.14 -0.55 8.28 8.01 1mlcA1 THR 202 HA -0.01 0.12 0.42 -0.75 4.39 4.17 1mlcA1 THR 202 HB -0.00 0.01 0.07 -0.04 4.32 4.36 1mlcA1 THR 202 HG23 -0.01 0.00 0.06 -0.04 1.22 1.24 1mlcA1 SER 203 H -0.00 0.10 -0.55 -0.55 8.46 7.47 1mlcA1 SER 203 HA -0.01 0.13 0.60 -0.75 4.49 4.46 1mlcA1 SER 203 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 1mlcA1 SER 203 HB3 -0.01 -0.00 -0.02 -0.04 3.93 3.86 1mlcA1 PRO 204 HA -0.02 0.22 0.61 -0.51 4.44 4.73 1mlcA1 PRO 204 HB2 -0.05 -0.02 -0.15 -0.04 2.28 2.03 1mlcA1 PRO 204 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.88 1mlcA1 PRO 204 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 1mlcA1 PRO 204 HG3 -0.03 0.02 -0.00 -0.04 2.03 1.98 1mlcA1 PRO 204 HD2 -0.02 0.08 0.21 -0.04 3.68 3.92 1mlcA1 PRO 204 HD3 -0.02 0.15 0.05 -0.04 3.65 3.79 1mlcA1 ILE 205 H -0.05 0.48 0.35 -0.55 8.25 8.48 1mlcA1 ILE 205 HA -0.04 0.17 0.99 -0.75 4.18 4.54 1mlcA1 ILE 205 HB -0.08 -0.06 0.10 -0.04 1.89 1.80 1mlcA1 ILE 205 HG12 -0.04 0.07 0.03 -0.04 1.49 1.51 1mlcA1 ILE 205 HG13 -0.02 0.03 0.02 -0.04 1.21 1.20 1mlcA1 ILE 205 HG23 -0.05 0.00 -0.02 -0.04 0.93 0.83 1mlcA1 ILE 205 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.77 1mlcA1 VAL 206 H -0.05 0.24 0.11 -0.55 8.24 7.98 1mlcA1 VAL 206 HA -0.11 0.27 0.84 -0.75 4.13 4.38 1mlcA1 VAL 206 HB -0.04 0.02 0.03 -0.04 2.12 2.09 1mlcA1 VAL 206 HG13 -0.05 -0.03 -0.29 -0.04 0.97 0.56 1mlcA1 VAL 206 HG23 -0.06 0.00 -0.33 -0.04 0.95 0.52 1mlcA1 LYS 207 H -0.13 0.43 0.21 -0.55 8.42 8.38 1mlcA1 LYS 207 HA -0.04 0.11 0.80 -0.75 4.32 4.44 1mlcA1 LYS 207 HB2 -0.12 0.02 0.08 -0.04 1.87 1.80 1mlcA1 LYS 207 HB3 -0.07 0.01 0.04 -0.04 1.79 1.72 1mlcA1 LYS 207 HG2 -0.09 -0.10 -0.36 -0.04 1.46 0.87 1mlcA1 LYS 207 HG3 -0.09 -0.01 -0.29 -0.04 1.46 1.03 1mlcA1 LYS 207 HD2 -0.05 0.04 -0.04 -0.04 1.69 1.61 1mlcA1 LYS 207 HD3 -0.05 0.19 0.03 -0.04 1.68 1.81 1mlcA1 LYS 207 HE2 -0.08 -0.10 0.08 -0.04 2.99 2.85 1mlcA1 LYS 207 HE3 -0.04 -0.02 0.17 -0.04 2.99 3.06 1mlcA1 SER 208 H 0.01 0.21 0.16 -0.55 8.46 8.30 1mlcA1 SER 208 HA 0.09 0.39 0.99 -0.75 4.49 5.21 1mlcA1 SER 208 HB2 0.01 -0.00 -0.07 -0.04 3.95 3.85 1mlcA1 SER 208 HB3 0.03 -0.03 -0.18 -0.04 3.93 3.71 1mlcA1 PHE 209 H 0.20 0.34 0.18 -0.55 8.34 8.51 1mlcA1 PHE 209 HA 0.06 0.12 0.72 -0.75 4.62 4.77 1mlcA1 PHE 209 HB2 0.08 0.09 -0.16 -0.04 3.15 3.12 1mlcA1 PHE 209 HB3 0.20 0.06 0.03 -0.04 3.06 3.32 1mlcA1 PHE 209 HD2 0.15 -0.00 -0.00 -0.04 7.28 7.39 1mlcA1 PHE 209 HE2 0.14 0.04 -0.04 -0.04 7.38 7.48 1mlcA1 PHE 209 HZ 0.14 0.04 -0.04 -0.04 7.32 7.42 1mlcA1 ASN 210 H -0.45 0.29 0.12 -0.55 8.53 7.94 1mlcA1 ASN 210 HA -0.30 0.30 0.93 -0.75 4.76 4.94 1mlcA1 ASN 210 HB2 -0.16 -0.01 0.13 -0.04 2.88 2.80 1mlcA1 ASN 210 HB3 -0.15 -0.03 -0.09 -0.04 2.79 2.48 1mlcA1 ASN 210 HD21 -0.04 0.03 -0.16 -0.04 7.03 6.82 1mlcA1 ASN 210 HD22 -0.05 0.01 -0.08 -0.04 7.74 7.58 1mlcA1 ARG 211 H -0.33 0.71 0.32 -0.55 8.46 8.61 1mlcA1 ARG 211 HA -0.26 0.06 0.30 -0.75 4.34 3.69 1mlcA1 ARG 211 HB2 -0.12 0.03 0.18 -0.04 1.90 1.95 1mlcA1 ARG 211 HB3 -0.04 -0.00 0.10 -0.04 1.80 1.81 1mlcA1 ARG 211 HG2 -0.02 -0.10 0.04 -0.04 1.67 1.55 1mlcA1 ARG 211 HG3 -0.08 0.11 0.10 -0.04 1.67 1.77 1mlcA1 ARG 211 HD2 -0.20 -0.08 0.00 -0.04 3.22 2.90 1mlcA1 ARG 211 HD3 -1.51 -0.02 -0.03 -0.04 3.22 1.61 1mlcA1 ASN 212 H -0.14 -0.01 -0.34 -0.55 8.53 7.49 1mlcA1 ASN 212 HA -0.04 0.19 0.54 -0.75 4.76 4.70 1mlcA1 ASN 212 HB2 -0.07 -0.06 -0.01 -0.04 2.88 2.70 1mlcA1 ASN 212 HB3 -0.04 0.01 0.14 -0.04 2.79 2.85 1mlcA1 ASN 212 HD21 -0.06 0.06 -0.06 -0.04 7.03 6.93 1mlcA1 ASN 212 HD22 -0.06 -0.06 -0.02 -0.04 7.74 7.56 1mlcA1 GLU 213 H -0.10 0.49 -0.28 -0.55 8.60 8.17 1mlcA1 GLU 213 HA -0.02 0.17 0.93 -0.75 4.29 4.62 1mlcA1 GLU 213 HB2 -0.04 -0.03 -0.02 -0.04 2.09 1.96 1mlcA1 GLU 213 HB3 -0.08 0.09 0.07 -0.04 1.99 2.03 1mlcA1 GLU 213 HG2 0.01 0.07 -0.82 -0.04 2.34 1.56 1mlcA1 GLU 213 HG3 -0.00 -0.17 -0.05 -0.04 2.34 2.07 1mlcA1 CYS 214 H 0.00 0.07 0.05 -0.55 8.50 8.08 1mlcA1 CYS 214 HA 0.03 0.06 0.26 -0.75 4.58 4.17 1mlcA1 CYS 214 HB2 0.05 -0.04 0.14 -0.04 2.97 3.08 1mlcA1 CYS 214 HB3 0.05 0.63 0.19 -0.04 2.97 3.79