============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 17 1.000 19.173 52.103 23.639 -99.200 -91.000 TYR 18 0.840 22.975 48.304 13.629 -99.200 -91.000 PHE 25 1.000 18.291 49.576 11.655 -99.200 -91.000 PHE 28 1.000 19.206 46.328 17.858 -99.200 -91.000 PHE 30 1.000 11.667 39.684 12.539 -99.200 -91.000 TYR 51 0.840 1.198 63.692 28.845 -99.200 -91.000 PHE 60 1.000 9.937 57.427 12.413 -99.200 -91.000 PHE 63 1.000 12.413 62.430 9.267 -99.200 -91.000 PHE 68 1.000 11.280 57.975 6.216 -99.200 -91.000 PHE 71 1.000 11.382 50.380 -2.406 -99.200 -91.000 TYR 78 0.840 3.304 45.937 4.130 -99.200 -91.000 TYR 83 0.840 3.923 41.719 8.150 -99.200 -91.000 TYR 85 0.840 16.449 40.738 4.896 -99.200 -91.000 TRP 113 1.040 13.194 64.201 12.703 -99.200 -91.000 TRP6 113 1.020 12.247 62.709 14.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mzyA1 GLU 45 HA 0.00 0.01 0.20 -0.75 4.29 3.75 3mzyA1 ASP 46 H 0.00 0.20 0.10 -0.55 8.40 8.15 3mzyA1 ASP 46 HA -0.00 0.08 0.26 -0.75 4.63 4.21 3mzyA1 ASP 46 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 3mzyA1 ASP 46 HB3 -0.00 0.04 0.09 -0.04 2.70 2.79 3mzyA1 LEU 47 H -0.01 0.17 0.05 -0.55 8.37 8.03 3mzyA1 LEU 47 HA -0.02 0.06 0.42 -0.75 4.35 4.07 3mzyA1 LEU 47 HB2 -0.01 0.04 0.03 -0.04 1.64 1.66 3mzyA1 LEU 47 HB3 -0.03 0.07 0.06 -0.04 1.64 1.70 3mzyA1 LEU 47 HG -0.02 -0.07 0.01 -0.04 1.64 1.53 3mzyA1 LEU 47 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 3mzyA1 LEU 47 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 3mzyA1 VAL 48 H 0.00 0.19 -0.87 -0.55 8.24 7.01 3mzyA1 VAL 48 HA 0.01 0.10 0.31 -0.75 4.13 3.80 3mzyA1 VAL 48 HB 0.01 0.36 0.06 -0.04 2.12 2.50 3mzyA1 VAL 48 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 3mzyA1 VAL 48 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 3mzyA1 GLN 49 H 0.01 0.37 -0.09 -0.55 8.47 8.21 3mzyA1 GLN 49 HA 0.02 0.03 0.46 -0.75 4.36 4.12 3mzyA1 GLN 49 HB2 0.00 0.16 0.18 -0.04 2.15 2.45 3mzyA1 GLN 49 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.96 3mzyA1 GLN 49 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 3mzyA1 GLN 49 HG3 0.02 -0.04 0.06 -0.04 2.39 2.39 3mzyA1 GLN 49 HE21 0.01 0.00 0.00 -0.04 6.97 6.95 3mzyA1 GLN 49 HE22 0.01 -0.02 0.02 -0.04 7.69 7.65 3mzyA1 GLU 50 H -0.01 0.17 -0.29 -0.55 8.60 7.93 3mzyA1 GLU 50 HA -0.02 -0.02 0.38 -0.75 4.29 3.87 3mzyA1 GLU 50 HB2 -0.03 0.13 0.19 -0.04 2.09 2.33 3mzyA1 GLU 50 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 3mzyA1 GLU 50 HG2 -0.03 0.05 0.08 -0.04 2.34 2.40 3mzyA1 GLU 50 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 3mzyA1 GLY 51 H -0.02 0.59 0.02 -0.55 8.43 8.47 3mzyA1 GLY 51 HA2 -0.04 0.04 0.53 -0.51 4.01 4.03 3mzyA1 GLY 51 HA3 -0.01 0.33 0.46 -0.51 4.01 4.28 3mzyA1 ILE 52 H 0.01 0.59 -0.07 -0.55 8.25 8.23 3mzyA1 ILE 52 HA -0.05 -0.04 0.40 -0.75 4.18 3.74 3mzyA1 ILE 52 HB 0.02 0.15 0.17 -0.04 1.89 2.19 3mzyA1 ILE 52 HG12 0.12 -0.09 0.02 -0.04 1.49 1.50 3mzyA1 ILE 52 HG13 0.05 0.36 0.12 -0.04 1.21 1.70 3mzyA1 ILE 52 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.75 3mzyA1 ILE 52 HD13 0.13 -0.02 -0.04 -0.04 0.88 0.91 3mzyA1 LEU 53 H -0.02 0.60 -0.08 -0.55 8.37 8.32 3mzyA1 LEU 53 HA -0.02 -0.03 0.40 -0.75 4.35 3.96 3mzyA1 LEU 53 HB2 -0.01 0.12 0.16 -0.04 1.64 1.87 3mzyA1 LEU 53 HB3 -0.02 0.09 0.13 -0.04 1.64 1.80 3mzyA1 LEU 53 HG 0.00 -0.03 -0.01 -0.04 1.64 1.57 3mzyA1 LEU 53 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 3mzyA1 LEU 53 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.83 3mzyA1 GLY 54 H -0.04 0.80 0.01 -0.55 8.43 8.65 3mzyA1 GLY 54 HA2 -0.07 -0.03 0.31 -0.51 4.01 3.71 3mzyA1 GLY 54 HA3 -0.08 0.14 0.20 -0.51 4.01 3.76 3mzyA1 LEU 55 H -0.05 0.57 -0.23 -0.55 8.37 8.11 3mzyA1 LEU 55 HA -0.01 -0.04 0.40 -0.75 4.35 3.95 3mzyA1 LEU 55 HB2 -0.01 0.01 0.03 -0.04 1.64 1.64 3mzyA1 LEU 55 HB3 -0.10 0.16 0.17 -0.04 1.64 1.82 3mzyA1 LEU 55 HG -0.01 0.01 -0.31 -0.04 1.64 1.29 3mzyA1 LEU 55 HD13 0.18 -0.03 -0.04 -0.04 0.93 1.00 3mzyA1 LEU 55 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.84 3mzyA1 LEU 56 H -0.10 0.72 0.04 -0.55 8.37 8.49 3mzyA1 LEU 56 HA -0.00 -0.03 0.47 -0.75 4.35 4.03 3mzyA1 LEU 56 HB2 -0.06 0.19 0.22 -0.04 1.64 1.95 3mzyA1 LEU 56 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 3mzyA1 LEU 56 HG 0.07 -0.03 0.00 -0.04 1.64 1.65 3mzyA1 LEU 56 HD13 -0.33 -0.01 -0.00 -0.04 0.93 0.55 3mzyA1 LEU 56 HD23 0.02 0.02 -0.13 -0.04 0.89 0.75 3mzyA1 LYS 57 H 0.04 0.64 -0.25 -0.55 8.42 8.30 3mzyA1 LYS 57 HA 0.29 0.02 0.51 -0.75 4.32 4.39 3mzyA1 LYS 57 HB2 0.01 0.19 0.15 -0.04 1.87 2.18 3mzyA1 LYS 57 HB3 0.04 -0.06 -0.06 -0.04 1.79 1.68 3mzyA1 LYS 57 HG2 0.14 -0.05 -0.00 -0.04 1.46 1.51 3mzyA1 LYS 57 HG3 0.05 0.07 -0.05 -0.04 1.46 1.48 3mzyA1 LYS 57 HD2 -0.05 0.02 -0.05 -0.04 1.69 1.57 3mzyA1 LYS 57 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.47 3mzyA1 LYS 57 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3mzyA1 LYS 57 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 3mzyA1 ALA 58 H 0.06 0.64 -0.00 -0.55 8.40 8.55 3mzyA1 ALA 58 HA 0.20 -0.03 0.33 -0.75 4.34 4.09 3mzyA1 ALA 58 HB3 0.04 0.04 0.10 -0.04 1.41 1.56 3mzyA1 ILE 59 H 0.25 0.59 -0.21 -0.55 8.25 8.34 3mzyA1 ILE 59 HA 0.19 -0.05 0.32 -0.75 4.18 3.88 3mzyA1 ILE 59 HB 0.13 0.14 0.12 -0.04 1.89 2.23 3mzyA1 ILE 59 HG12 0.06 -0.11 0.02 -0.04 1.49 1.42 3mzyA1 ILE 59 HG13 0.29 0.14 0.05 -0.04 1.21 1.65 3mzyA1 ILE 59 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 3mzyA1 ILE 59 HD13 0.14 -0.03 -0.10 -0.04 0.88 0.85 3mzyA1 LYS 60 H 0.19 0.46 -0.18 -0.55 8.42 8.34 3mzyA1 LYS 60 HA -0.03 0.01 0.42 -0.75 4.32 3.97 3mzyA1 PHE 61 H 0.43 0.40 -0.35 -0.55 8.34 8.27 3mzyA1 PHE 61 HA 0.09 0.17 0.74 -0.75 4.62 4.87 3mzyA1 PHE 61 HB2 0.32 0.17 0.01 -0.04 3.15 3.61 3mzyA1 PHE 61 HB3 0.21 -0.10 0.08 -0.04 3.06 3.21 3mzyA1 PHE 61 HD2 0.09 0.07 0.01 -0.04 7.28 7.41 3mzyA1 PHE 61 HE2 0.04 -0.03 -0.03 -0.04 7.38 7.32 3mzyA1 PHE 61 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 3mzyA1 TYR 62 H 0.34 0.27 -0.18 -0.55 8.29 8.17 3mzyA1 TYR 62 HA -0.49 -0.07 0.30 -0.75 4.56 3.54 3mzyA1 TYR 62 HB2 0.39 0.21 0.10 -0.04 3.06 3.72 3mzyA1 TYR 62 HB3 0.07 0.04 0.10 -0.04 2.98 3.14 3mzyA1 TYR 62 HD2 -0.18 0.01 -0.07 -0.04 7.15 6.88 3mzyA1 TYR 62 HE2 0.05 0.02 -0.20 -0.04 6.85 6.68 3mzyA1 ASP 63 H -0.54 0.16 0.18 -0.55 8.40 7.65 3mzyA1 ASP 63 HA -0.31 0.15 0.84 -0.75 4.63 4.56 3mzyA1 ASP 63 HB2 -0.21 0.17 0.14 -0.04 2.71 2.77 3mzyA1 ASP 63 HB3 -0.27 -0.10 0.21 -0.04 2.70 2.50 3mzyA1 GLU 64 H -0.41 0.25 0.11 -0.55 8.60 8.02 3mzyA1 GLU 64 HA -0.71 0.09 0.32 -0.75 4.29 3.23 3mzyA1 THR 65 H -0.19 0.04 -0.21 -0.55 8.28 7.37 3mzyA1 THR 65 HA -0.06 0.14 0.44 -0.75 4.39 4.15 3mzyA1 THR 65 HB -0.04 0.04 0.04 -0.04 4.32 4.32 3mzyA1 THR 65 HG23 -0.06 -0.00 -0.01 -0.04 1.22 1.11 3mzyA1 LYS 66 H -0.16 0.19 -0.32 -0.55 8.42 7.58 3mzyA1 LYS 66 HA -0.03 0.10 0.44 -0.75 4.32 4.07 3mzyA1 SER 67 H 0.01 0.39 -0.07 -0.55 8.46 8.24 3mzyA1 SER 67 HA 0.07 0.06 0.28 -0.75 4.49 4.15 3mzyA1 SER 67 HB2 0.11 -0.16 0.18 -0.04 3.95 4.05 3mzyA1 SER 67 HB3 0.10 0.23 -0.12 -0.04 3.93 4.10 3mzyA1 SER 68 H 0.10 0.08 0.13 -0.55 8.46 8.23 3mzyA1 SER 68 HA 0.17 0.18 0.60 -0.75 4.49 4.68 3mzyA1 SER 68 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 3mzyA1 SER 68 HB3 0.02 0.10 0.15 -0.04 3.93 4.17 3mzyA1 PHE 69 H 0.11 0.18 0.18 -0.55 8.34 8.26 3mzyA1 PHE 69 HA -0.57 0.20 0.35 -0.75 4.62 3.85 3mzyA1 PHE 69 HB2 -0.92 0.11 0.08 -0.04 3.15 2.38 3mzyA1 PHE 69 HB3 -0.25 -0.04 0.11 -0.04 3.06 2.84 3mzyA1 PHE 69 HD2 -0.53 -0.01 -0.12 -0.04 7.28 6.58 3mzyA1 PHE 69 HE2 0.03 0.09 -0.24 -0.04 7.38 7.22 3mzyA1 PHE 69 HZ 0.02 0.08 -0.08 -0.04 7.32 7.30 3mzyA1 SER 70 H -0.09 0.08 -0.05 -0.55 8.46 7.85 3mzyA1 SER 70 HA -0.25 0.13 0.35 -0.75 4.49 3.96 3mzyA1 SER 70 HB2 -0.32 -0.04 0.09 -0.04 3.95 3.65 3mzyA1 SER 70 HB3 -0.22 -0.04 -0.01 -0.04 3.93 3.62 3mzyA1 SER 71 H -0.05 0.10 -0.34 -0.55 8.46 7.63 3mzyA1 SER 71 HA 0.11 0.06 0.53 -0.75 4.49 4.43 3mzyA1 SER 71 HB2 0.13 0.08 0.03 -0.04 3.95 4.15 3mzyA1 SER 71 HB3 0.07 -0.04 0.06 -0.04 3.93 3.98 3mzyA1 PHE 72 H 0.06 0.34 -0.24 -0.55 8.34 7.95 3mzyA1 PHE 72 HA 0.02 0.06 0.47 -0.75 4.62 4.42 3mzyA1 PHE 72 HB2 0.17 0.03 0.02 -0.04 3.15 3.33 3mzyA1 PHE 72 HB3 -0.10 0.05 0.11 -0.04 3.06 3.08 3mzyA1 PHE 72 HD2 0.17 0.01 -0.04 -0.04 7.28 7.37 3mzyA1 PHE 72 HE2 0.18 0.11 -0.04 -0.04 7.38 7.59 3mzyA1 PHE 72 HZ 0.13 0.05 -0.12 -0.04 7.32 7.34 3mzyA1 ALA 73 H -0.47 0.65 -0.07 -0.55 8.40 7.96 3mzyA1 ALA 73 HA -0.35 0.05 0.39 -0.75 4.34 3.68 3mzyA1 ALA 73 HB3 -0.59 0.01 0.05 -0.04 1.41 0.84 3mzyA1 PHE 74 H 0.02 0.33 -0.24 -0.55 8.34 7.90 3mzyA1 PHE 74 HA -0.08 0.08 0.28 -0.75 4.62 4.15 3mzyA1 PHE 74 HB2 -0.02 -0.05 0.10 -0.04 3.15 3.14 3mzyA1 PHE 74 HB3 -0.04 0.03 0.19 -0.04 3.06 3.19 3mzyA1 PHE 74 HD2 -0.01 0.05 -0.23 -0.04 7.28 7.06 3mzyA1 PHE 74 HE2 -0.02 0.14 -0.03 -0.04 7.38 7.43 3mzyA1 PHE 74 HZ -0.02 0.01 -0.00 -0.04 7.32 7.27 3mzyA1 LEU 75 H -0.02 0.50 -0.16 -0.55 8.37 8.14 3mzyA1 LEU 75 HA -0.29 0.01 0.49 -0.75 4.35 3.80 3mzyA1 LEU 75 HB2 -0.09 0.15 0.23 -0.04 1.64 1.90 3mzyA1 LEU 75 HB3 -0.18 0.01 0.02 -0.04 1.64 1.44 3mzyA1 LEU 75 HG 0.07 -0.01 0.03 -0.04 1.64 1.68 3mzyA1 LEU 75 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3mzyA1 LEU 75 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3mzyA1 CYS 76 H -0.43 0.61 -0.02 -0.55 8.50 8.12 3mzyA1 CYS 76 HA -0.25 -0.02 0.37 -0.75 4.58 3.92 3mzyA1 CYS 76 HB2 -0.32 0.06 0.12 -0.04 2.97 2.80 3mzyA1 CYS 76 HB3 -0.21 0.01 0.10 -0.04 2.97 2.83 3mzyA1 ILE 77 H -0.21 0.67 -0.20 -0.55 8.25 7.96 3mzyA1 ILE 77 HA -0.11 -0.04 0.42 -0.75 4.18 3.70 3mzyA1 ILE 77 HB -0.11 0.08 0.11 -0.04 1.89 1.93 3mzyA1 ILE 77 HG12 -0.05 0.17 0.06 -0.04 1.49 1.63 3mzyA1 ILE 77 HG13 -0.10 -0.10 -0.21 -0.04 1.21 0.77 3mzyA1 ILE 77 HG23 -0.06 0.03 -0.06 -0.04 0.93 0.79 3mzyA1 ILE 77 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.60 3mzyA1 ARG 78 H -0.30 0.51 -0.10 -0.55 8.46 8.02 3mzyA1 ARG 78 HA -0.18 0.09 0.53 -0.75 4.34 4.03 3mzyA1 ARG 78 HB2 -0.44 0.05 0.14 -0.04 1.90 1.61 3mzyA1 ARG 78 HB3 -0.26 -0.06 0.09 -0.04 1.80 1.52 3mzyA1 ARG 78 HG2 -0.26 -0.01 0.02 -0.04 1.67 1.37 3mzyA1 ARG 78 HG3 -0.55 0.07 0.08 -0.04 1.67 1.23 3mzyA1 ARG 78 HD2 -0.40 0.18 0.08 -0.04 3.22 3.03 3mzyA1 ARG 78 HD3 -0.96 -0.08 0.00 -0.04 3.22 2.14 3mzyA1 ARG 79 H -0.19 0.48 -0.14 -0.55 8.46 8.06 3mzyA1 ARG 79 HA -0.11 -0.02 0.47 -0.75 4.34 3.92 3mzyA1 GLU 80 H -0.11 0.55 -0.13 -0.55 8.60 8.36 3mzyA1 GLU 80 HA -0.07 -0.05 0.26 -0.75 4.29 3.68 3mzyA1 GLU 80 HB2 -0.08 0.21 0.14 -0.04 2.09 2.32 3mzyA1 GLU 80 HB3 -0.05 -0.10 0.12 -0.04 1.99 1.91 3mzyA1 GLU 80 HG2 -0.08 0.13 0.08 -0.04 2.34 2.43 3mzyA1 GLU 80 HG3 -0.05 -0.08 0.02 -0.04 2.34 2.19 3mzyA1 ILE 82 HA -0.05 -0.14 0.39 -0.75 4.18 3.63 3mzyA1 ILE 82 HB -0.08 0.15 0.20 -0.04 1.89 2.12 3mzyA1 ILE 82 HG12 -0.06 -0.09 0.07 -0.04 1.49 1.38 3mzyA1 ILE 82 HG13 -0.08 -0.02 0.16 -0.04 1.21 1.23 3mzyA1 ILE 82 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.70 3mzyA1 ILE 82 HD13 -0.10 0.06 0.01 -0.04 0.88 0.80 3mzyA1 SER 83 H -0.06 0.93 -0.18 -0.55 8.46 8.60 3mzyA1 SER 83 HA -0.04 -0.05 0.53 -0.75 4.49 4.18 3mzyA1 SER 83 HB2 -0.05 0.24 0.14 -0.04 3.95 4.23 3mzyA1 SER 83 HB3 -0.04 -0.06 -0.05 -0.04 3.93 3.73 3mzyA1 ALA 84 H -0.04 0.51 0.19 -0.55 8.40 8.51 3mzyA1 ALA 84 HA -0.03 0.03 0.46 -0.75 4.34 4.05 3mzyA1 ALA 84 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 3mzyA1 ILE 85 H -0.04 0.21 -0.18 -0.55 8.25 7.70 3mzyA1 ILE 85 HA -0.02 0.09 0.71 -0.75 4.18 4.20 3mzyA1 ILE 85 HB -0.03 0.11 0.14 -0.04 1.89 2.07 3mzyA1 ILE 85 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.39 3mzyA1 ILE 85 HG13 -0.03 -0.06 -0.01 -0.04 1.21 1.06 3mzyA1 ILE 85 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3mzyA1 ILE 85 HD13 -0.04 0.02 0.03 -0.04 0.88 0.85 3mzyA1 ARG 86 H -0.03 0.87 0.07 -0.55 8.46 8.82 3mzyA1 ARG 86 HA -0.02 0.01 0.43 -0.75 4.34 4.01 3mzyA1 ARG 86 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.91 3mzyA1 ARG 86 HB3 -0.03 0.11 0.20 -0.04 1.80 2.04 3mzyA1 ARG 86 HG2 -0.02 0.02 -0.25 -0.04 1.67 1.37 3mzyA1 ARG 86 HG3 -0.02 -0.05 -0.02 -0.04 1.67 1.53 3mzyA1 ARG 86 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.17 3mzyA1 ARG 86 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.12 3mzyA1 LYS 87 H -0.02 0.70 -0.05 -0.55 8.42 8.49 3mzyA1 LYS 87 HA -0.02 -0.00 0.43 -0.75 4.32 3.98 3mzyA1 ALA 88 H -0.02 0.45 -0.25 -0.55 8.40 8.03 3mzyA1 ALA 88 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 3mzyA1 ALA 88 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 3mzyA1 ASN 89 H -0.02 0.30 -0.78 -0.55 8.53 7.49 3mzyA1 ASN 89 HA -0.01 0.06 0.80 -0.75 4.76 4.85 3mzyA1 ASN 89 HB2 -0.02 0.18 0.20 -0.04 2.88 3.21 3mzyA1 ASN 89 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 3mzyA1 ASN 89 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 3mzyA1 ASN 89 HD22 -0.01 0.10 -0.11 -0.04 7.74 7.68 3mzyA1 THR 90 H -0.01 0.51 0.17 -0.55 8.28 8.40 3mzyA1 THR 90 HA -0.01 0.09 0.69 -0.75 4.39 4.41 3mzyA1 THR 90 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 3mzyA1 THR 90 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 3mzyA1 GLN 91 H -0.01 0.49 -0.06 -0.55 8.47 8.34 3mzyA1 GLN 91 HA -0.01 0.05 0.54 -0.75 4.36 4.18 3mzyA1 LYS 92 H -0.01 0.09 -0.69 -0.55 8.42 7.26 3mzyA1 LYS 92 HA -0.01 0.16 0.68 -0.75 4.32 4.40 3mzyA1 GLU 130 HA 0.25 -0.05 0.23 -0.75 4.29 3.97 3mzyA1 GLU 130 HB2 0.07 0.04 0.07 -0.04 2.09 2.24 3mzyA1 GLU 130 HB3 0.06 0.04 -0.04 -0.04 1.99 2.00 3mzyA1 GLU 130 HG2 0.04 0.06 0.02 -0.04 2.34 2.41 3mzyA1 GLU 130 HG3 0.08 -0.04 0.08 -0.04 2.34 2.42 3mzyA1 GLU 131 H 0.04 0.30 0.14 -0.55 8.60 8.53 3mzyA1 GLU 131 HA 0.04 0.12 0.65 -0.75 4.29 4.35 3mzyA1 ALA 132 H 0.01 0.20 -0.17 -0.55 8.40 7.90 3mzyA1 ALA 132 HA -0.02 0.13 0.51 -0.75 4.34 4.20 3mzyA1 ALA 132 HB3 -0.11 0.04 0.05 -0.04 1.41 1.34 3mzyA1 TYR 133 H 0.11 0.17 -0.20 -0.55 8.29 7.82 3mzyA1 TYR 133 HA 0.02 0.08 0.52 -0.75 4.56 4.43 3mzyA1 TYR 133 HB2 0.01 0.10 0.11 -0.04 3.06 3.24 3mzyA1 TYR 133 HB3 0.01 0.04 -0.04 -0.04 2.98 2.96 3mzyA1 TYR 133 HD2 0.01 0.00 0.04 -0.04 7.15 7.17 3mzyA1 TYR 133 HE2 0.01 0.02 0.00 -0.04 6.85 6.84 3mzyA1 LEU 134 H 0.12 0.26 -0.23 -0.55 8.37 7.98 3mzyA1 LEU 134 HA 0.08 0.09 0.49 -0.75 4.35 4.25 3mzyA1 LEU 134 HB2 0.05 0.07 0.09 -0.04 1.64 1.81 3mzyA1 LEU 134 HB3 0.04 0.03 -0.02 -0.04 1.64 1.64 3mzyA1 LEU 134 HG 0.06 -0.04 0.02 -0.04 1.64 1.64 3mzyA1 LEU 134 HD13 0.03 0.02 0.03 -0.04 0.93 0.98 3mzyA1 LEU 134 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 3mzyA1 LEU 135 H 0.04 0.24 -0.32 -0.55 8.37 7.79 3mzyA1 LEU 135 HA 0.05 0.08 0.51 -0.75 4.35 4.23 3mzyA1 LEU 135 HB2 0.01 0.07 0.21 -0.04 1.64 1.89 3mzyA1 LEU 135 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 3mzyA1 LEU 135 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 3mzyA1 LEU 135 HD13 0.04 -0.00 0.00 -0.04 0.93 0.93 3mzyA1 LEU 135 HD23 0.03 0.04 0.02 -0.04 0.89 0.94 3mzyA1 LYS 136 H 0.01 0.79 0.06 -0.55 8.42 8.73 3mzyA1 LYS 136 HA 0.03 -0.00 0.41 -0.75 4.32 4.00 3mzyA1 GLU 137 H 0.08 0.47 -0.39 -0.55 8.60 8.22 3mzyA1 GLU 137 HA 0.09 -0.00 0.42 -0.75 4.29 4.05 3mzyA1 GLU 137 HB2 0.10 0.21 0.15 -0.04 2.09 2.51 3mzyA1 GLU 137 HB3 0.08 0.08 0.04 -0.04 1.99 2.15 3mzyA1 GLU 137 HG2 0.09 -0.08 0.07 -0.04 2.34 2.38 3mzyA1 GLU 137 HG3 0.08 -0.02 0.03 -0.04 2.34 2.39 3mzyA1 GLU 138 H 0.09 0.52 -0.09 -0.55 8.60 8.56 3mzyA1 GLU 138 HA 0.19 0.01 0.52 -0.75 4.29 4.25 3mzyA1 GLU 138 HB2 0.07 0.17 0.20 -0.04 2.09 2.49 3mzyA1 GLU 138 HB3 0.10 0.03 0.11 -0.04 1.99 2.18 3mzyA1 GLU 138 HG2 0.21 -0.06 0.03 -0.04 2.34 2.47 3mzyA1 GLU 138 HG3 0.04 0.00 0.06 -0.04 2.34 2.40 3mzyA1 ILE 139 H 0.10 0.62 -0.13 -0.55 8.25 8.29 3mzyA1 ILE 139 HA 0.15 0.01 0.43 -0.75 4.18 4.02 3mzyA1 ILE 139 HB 0.07 0.13 0.15 -0.04 1.89 2.20 3mzyA1 ILE 139 HG12 0.04 -0.04 -0.03 -0.04 1.49 1.41 3mzyA1 ILE 139 HG13 0.06 0.09 0.01 -0.04 1.21 1.33 3mzyA1 ILE 139 HG23 0.07 -0.03 -0.06 -0.04 0.93 0.86 3mzyA1 ILE 139 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 3mzyA1 GLU 140 H 0.11 0.51 -0.13 -0.55 8.60 8.55 3mzyA1 GLU 140 HA 0.08 -0.00 0.47 -0.75 4.29 4.09 3mzyA1 GLU 140 HB2 0.08 0.18 0.19 -0.04 2.09 2.50 3mzyA1 GLU 140 HB3 0.09 0.04 0.08 -0.04 1.99 2.15 3mzyA1 GLU 140 HG2 0.05 -0.01 0.00 -0.04 2.34 2.34 3mzyA1 GLU 140 HG3 0.05 -0.04 0.02 -0.04 2.34 2.32 3mzyA1 GLU 141 H 0.19 0.84 0.04 -0.55 8.60 9.13 3mzyA1 GLU 141 HA 0.18 -0.02 0.44 -0.75 4.29 4.14 3mzyA1 GLU 141 HB2 0.48 0.10 0.17 -0.04 2.09 2.80 3mzyA1 GLU 141 HB3 0.74 -0.05 0.03 -0.04 1.99 2.67 3mzyA1 GLU 141 HG2 0.17 0.18 0.05 -0.04 2.34 2.71 3mzyA1 GLU 141 HG3 0.18 -0.01 -0.00 -0.04 2.34 2.46 3mzyA1 PHE 142 H 0.37 0.57 -0.27 -0.55 8.34 8.46 3mzyA1 PHE 142 HA -0.76 -0.01 0.44 -0.75 4.62 3.54 3mzyA1 PHE 142 HB2 0.14 0.05 0.11 -0.04 3.15 3.41 3mzyA1 PHE 142 HB3 0.04 0.15 0.15 -0.04 3.06 3.35 3mzyA1 PHE 142 HD2 -0.09 0.04 -0.09 -0.04 7.28 7.10 3mzyA1 PHE 142 HE2 0.14 -0.01 -0.05 -0.04 7.38 7.43 3mzyA1 PHE 142 HZ 0.25 -0.03 -0.05 -0.04 7.32 7.44 3mzyA1 LYS 143 H 0.11 0.54 -0.07 -0.55 8.42 8.45 3mzyA1 LYS 143 HA -0.14 -0.03 0.41 -0.75 4.32 3.80 3mzyA1 LYS 143 HB2 0.01 0.15 0.21 -0.04 1.87 2.21 3mzyA1 LYS 143 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.68 3mzyA1 LYS 143 HG2 0.09 -0.06 0.04 -0.04 1.46 1.49 3mzyA1 LYS 143 HG3 0.11 0.21 0.07 -0.04 1.46 1.80 3mzyA1 LYS 143 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 3mzyA1 LYS 143 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 3mzyA1 LYS 143 HE2 0.05 -0.00 -0.09 -0.04 2.99 2.91 3mzyA1 LYS 143 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 3mzyA1 LYS 144 H -0.08 0.51 -0.19 -0.55 8.42 8.11 3mzyA1 LYS 144 HA -0.15 -0.00 0.45 -0.75 4.32 3.87 3mzyA1 PHE 145 H -0.28 0.69 0.01 -0.55 8.34 8.20 3mzyA1 PHE 145 HA -0.44 0.00 0.39 -0.75 4.62 3.82 3mzyA1 PHE 145 HB2 -1.18 -0.01 0.09 -0.04 3.15 2.01 3mzyA1 PHE 145 HB3 -1.45 0.07 0.20 -0.04 3.06 1.84 3mzyA1 PHE 145 HD2 -0.87 0.01 -0.03 -0.04 7.28 6.34 3mzyA1 PHE 145 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.15 3mzyA1 PHE 145 HZ 0.11 0.01 -0.18 -0.04 7.32 7.23 3mzyA1 SER 146 H -0.97 0.74 -0.14 -0.55 8.46 7.55 3mzyA1 SER 146 HA -2.17 -0.05 0.38 -0.75 4.49 1.90 3mzyA1 SER 146 HB2 -1.09 -0.11 0.02 -0.04 3.95 2.73 3mzyA1 SER 146 HB3 -1.61 0.01 0.06 -0.04 3.93 2.35 3mzyA1 GLU 147 H -0.44 0.69 -0.00 -0.55 8.60 8.30 3mzyA1 GLU 147 HA -0.21 -0.04 0.40 -0.75 4.29 3.69 3mzyA1 GLU 147 HB2 -0.17 0.03 0.15 -0.04 2.09 2.06 3mzyA1 GLU 147 HB3 -0.18 0.05 0.17 -0.04 1.99 1.98 3mzyA1 GLU 147 HG2 -0.09 -0.05 -0.01 -0.04 2.34 2.16 3mzyA1 GLU 147 HG3 -0.11 0.01 -0.11 -0.04 2.34 2.10 3mzyA1 ASN 148 H -0.35 0.63 -0.23 -0.55 8.53 8.03 3mzyA1 ASN 148 HA -0.15 0.08 0.57 -0.75 4.76 4.50 3mzyA1 ASN 148 HB2 -0.20 0.09 0.06 -0.04 2.88 2.80 3mzyA1 ASN 148 HB3 -0.11 -0.09 0.11 -0.04 2.79 2.66 3mzyA1 ASN 148 HD21 -0.06 -0.10 -0.02 -0.04 7.03 6.81 3mzyA1 ASN 148 HD22 -0.07 -0.01 -0.08 -0.04 7.74 7.54 3mzyA1 ASN 149 H -0.56 0.25 -0.21 -0.55 8.53 7.47 3mzyA1 ASN 149 HA -0.16 0.17 1.00 -0.75 4.76 5.02 3mzyA1 ASN 149 HB2 -1.08 0.09 -0.01 -0.04 2.88 1.84 3mzyA1 ASN 149 HB3 -0.22 -0.13 0.06 -0.04 2.79 2.47 3mzyA1 ASN 149 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 3mzyA1 ASN 149 HD22 -0.03 -0.07 0.05 -0.04 7.74 7.65 3mzyA1 PHE 150 H -0.35 0.59 0.18 -0.55 8.34 8.21 3mzyA1 PHE 150 HA -0.16 0.03 0.80 -0.75 4.62 4.53 3mzyA1 PHE 150 HB2 -0.19 0.19 0.08 -0.04 3.15 3.18 3mzyA1 PHE 150 HB3 -0.12 -0.18 0.01 -0.04 3.06 2.73 3mzyA1 PHE 150 HD2 -0.21 0.04 -0.24 -0.04 7.28 6.82 3mzyA1 PHE 150 HE2 -0.04 0.00 -0.09 -0.04 7.38 7.21 3mzyA1 PHE 150 HZ 0.16 0.06 -0.02 -0.04 7.32 7.47 3mzyA1 SER 151 H 0.03 0.03 0.17 -0.55 8.46 8.14 3mzyA1 SER 151 HA 0.04 0.21 0.59 -0.75 4.49 4.57 3mzyA1 SER 151 HB2 0.06 0.00 0.19 -0.04 3.95 4.17 3mzyA1 SER 151 HB3 0.03 0.14 0.18 -0.04 3.93 4.24 3mzyA1 LYS 152 H 0.05 0.18 0.15 -0.55 8.42 8.25 3mzyA1 LYS 152 HA 0.05 0.19 0.54 -0.75 4.32 4.35 3mzyA1 LYS 152 HB2 0.03 0.08 0.15 -0.04 1.87 2.09 3mzyA1 LYS 152 HB3 0.06 -0.06 0.12 -0.04 1.79 1.86 3mzyA1 LYS 152 HG2 0.06 -0.03 -0.04 -0.04 1.46 1.41 3mzyA1 LYS 152 HG3 0.03 0.06 0.03 -0.04 1.46 1.55 3mzyA1 LYS 152 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 3mzyA1 LYS 152 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 3mzyA1 LYS 152 HE2 0.03 0.00 -0.03 -0.04 2.99 2.96 3mzyA1 LYS 152 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 3mzyA1 PHE 153 H 0.20 0.10 -0.07 -0.55 8.34 8.01 3mzyA1 PHE 153 HA 0.01 0.13 0.42 -0.75 4.62 4.43 3mzyA1 PHE 153 HB2 -0.00 0.05 0.10 -0.04 3.15 3.26 3mzyA1 PHE 153 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.03 3mzyA1 PHE 153 HD2 0.00 0.00 0.02 -0.04 7.28 7.27 3mzyA1 PHE 153 HE2 0.01 0.03 -0.06 -0.04 7.38 7.31 3mzyA1 PHE 153 HZ 0.01 -0.06 -0.20 -0.04 7.32 7.03 3mzyA1 GLU 154 H 0.01 0.04 -0.21 -0.55 8.60 7.89 3mzyA1 GLU 154 HA -0.30 0.02 0.39 -0.75 4.29 3.65 3mzyA1 GLU 154 HB2 -0.12 0.02 0.13 -0.04 2.09 2.08 3mzyA1 GLU 154 HB3 -0.57 0.08 0.01 -0.04 1.99 1.47 3mzyA1 GLU 154 HG2 -0.36 0.06 0.05 -0.04 2.34 2.04 3mzyA1 GLU 154 HG3 -0.19 -0.08 0.06 -0.04 2.34 2.09 3mzyA1 LYS 155 H 0.06 0.53 -0.37 -0.55 8.42 8.08 3mzyA1 LYS 155 HA 0.12 0.02 0.42 -0.75 4.32 4.12 3mzyA1 LYS 155 HB2 0.05 0.10 0.12 -0.04 1.87 2.10 3mzyA1 LYS 155 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.70 3mzyA1 LYS 155 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.32 3mzyA1 LYS 155 HG3 0.11 -0.00 -0.09 -0.04 1.46 1.45 3mzyA1 LYS 155 HD2 0.02 -0.03 -0.20 -0.04 1.69 1.44 3mzyA1 LYS 155 HD3 -0.00 -0.09 -0.03 -0.04 1.68 1.52 3mzyA1 LYS 155 HE2 -0.09 -0.13 0.05 -0.04 2.99 2.78 3mzyA1 LYS 155 HE3 -0.07 0.14 0.04 -0.04 2.99 3.05 3mzyA1 GLU 156 H 0.09 0.48 -0.17 -0.55 8.60 8.45 3mzyA1 GLU 156 HA 0.08 0.05 0.40 -0.75 4.29 4.07 3mzyA1 GLU 156 HB2 0.24 0.06 0.19 -0.04 2.09 2.54 3mzyA1 GLU 156 HB3 0.22 -0.03 -0.03 -0.04 1.99 2.11 3mzyA1 GLU 156 HG2 0.12 -0.01 0.01 -0.04 2.34 2.42 3mzyA1 GLU 156 HG3 0.11 0.13 0.03 -0.04 2.34 2.56 3mzyA1 VAL 157 H 0.01 0.52 -0.16 -0.55 8.24 8.05 3mzyA1 VAL 157 HA 0.13 0.02 0.39 -0.75 4.13 3.92 3mzyA1 VAL 157 HB -0.18 0.11 0.09 -0.04 2.12 2.10 3mzyA1 VAL 157 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 3mzyA1 VAL 157 HG23 -0.28 0.00 -0.03 -0.04 0.95 0.61 3mzyA1 LEU 158 H 0.03 0.61 -0.11 -0.55 8.37 8.35 3mzyA1 LEU 158 HA 0.11 -0.05 0.36 -0.75 4.35 4.02 3mzyA1 LEU 158 HB2 0.16 0.06 0.11 -0.04 1.64 1.93 3mzyA1 LEU 158 HB3 0.11 0.12 0.14 -0.04 1.64 1.98 3mzyA1 LEU 158 HG 0.16 -0.00 -0.22 -0.04 1.64 1.54 3mzyA1 LEU 158 HD13 0.36 -0.02 -0.02 -0.04 0.93 1.20 3mzyA1 LEU 158 HD23 0.22 0.01 -0.06 -0.04 0.89 1.02 3mzyA1 THR 159 H 0.01 0.61 -0.23 -0.55 8.28 8.11 3mzyA1 THR 159 HA -0.07 -0.00 0.33 -0.75 4.39 3.89 3mzyA1 THR 159 HB -0.28 0.22 0.11 -0.04 4.32 4.33 3mzyA1 THR 159 HG23 -0.56 -0.02 -0.13 -0.04 1.22 0.47 3mzyA1 TYR 160 H 0.08 0.35 -0.35 -0.55 8.29 7.81 3mzyA1 TYR 160 HA 0.20 0.14 0.59 -0.75 4.56 4.74 3mzyA1 TYR 160 HB2 0.04 0.04 0.04 -0.04 3.06 3.14 3mzyA1 TYR 160 HB3 0.02 -0.09 -0.03 -0.04 2.98 2.85 3mzyA1 TYR 160 HD2 -0.15 0.09 -0.01 -0.04 7.15 7.04 3mzyA1 TYR 160 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 3mzyA1 LEU 161 H 0.17 0.55 -0.05 -0.55 8.37 8.50 3mzyA1 LEU 161 HA 0.18 0.09 0.41 -0.75 4.35 4.27 3mzyA1 LEU 161 HB2 0.12 0.04 0.04 -0.04 1.64 1.79 3mzyA1 LEU 161 HB3 0.11 0.09 0.15 -0.04 1.64 1.95 3mzyA1 LEU 161 HG 0.07 0.03 -0.17 -0.04 1.64 1.53 3mzyA1 LEU 161 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 3mzyA1 LEU 161 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 3mzyA1 ILE 162 H 0.09 0.68 -0.09 -0.55 8.25 8.39 3mzyA1 ILE 162 HA 0.04 0.08 0.36 -0.75 4.18 3.90 3mzyA1 ILE 162 HB 0.04 -0.10 0.00 -0.04 1.89 1.79 3mzyA1 ILE 162 HG12 0.04 0.20 -0.03 -0.04 1.49 1.67 3mzyA1 ILE 162 HG13 0.03 -0.02 -0.24 -0.04 1.21 0.94 3mzyA1 ILE 162 HG23 0.10 0.02 -0.09 -0.04 0.93 0.91 3mzyA1 ILE 162 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.79 3mzyA1 ARG 163 H 0.13 0.21 -0.72 -0.55 8.46 7.53 3mzyA1 ARG 163 HA 0.00 0.14 0.78 -0.75 4.34 4.51 3mzyA1 ARG 163 HB2 0.32 0.06 0.08 -0.04 1.90 2.32 3mzyA1 ARG 163 HB3 0.12 -0.06 0.13 -0.04 1.80 1.95 3mzyA1 ARG 163 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 3mzyA1 ARG 163 HG3 0.04 -0.00 -0.16 -0.04 1.67 1.51 3mzyA1 ARG 163 HD2 -0.02 0.15 -0.02 -0.04 3.22 3.29 3mzyA1 ARG 163 HD3 0.16 -0.07 -0.01 -0.04 3.22 3.26 3mzyA1 GLY 164 H 0.05 0.45 -0.31 -0.55 8.43 8.07 3mzyA1 GLY 164 HA2 -0.02 0.03 0.20 -0.51 4.01 3.71 3mzyA1 GLY 164 HA3 -0.14 0.05 0.13 -0.51 4.01 3.55 3mzyA1 TYR 165 H 0.23 0.42 -0.04 -0.55 8.29 8.35 3mzyA1 TYR 165 HA 0.16 0.07 0.71 -0.75 4.56 4.74 3mzyA1 TYR 165 HB2 0.17 0.10 -0.10 -0.04 3.06 3.19 3mzyA1 TYR 165 HB3 0.06 -0.12 -0.11 -0.04 2.98 2.77 3mzyA1 TYR 165 HD2 0.14 0.04 -0.00 -0.04 7.15 7.29 3mzyA1 TYR 165 HE2 0.12 -0.02 -0.03 -0.04 6.85 6.88 3mzyA1 SER 166 H 0.05 0.10 0.15 -0.55 8.46 8.21 3mzyA1 SER 166 HA -0.21 0.22 0.48 -0.75 4.49 4.22 3mzyA1 SER 166 HB2 -0.52 -0.07 0.13 -0.04 3.95 3.45 3mzyA1 SER 166 HB3 -1.01 0.20 0.10 -0.04 3.93 3.18 3mzyA1 TYR 167 H 0.16 0.20 0.13 -0.55 8.29 8.22 3mzyA1 TYR 167 HA -0.02 0.15 0.30 -0.75 4.56 4.25 3mzyA1 TYR 167 HB2 -0.02 0.01 0.01 -0.04 3.06 3.02 3mzyA1 TYR 167 HB3 -0.05 0.06 0.10 -0.04 2.98 3.05 3mzyA1 TYR 167 HD2 -0.07 0.02 -0.02 -0.04 7.15 7.05 3mzyA1 TYR 167 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 3mzyA1 ARG 168 H -0.77 0.09 -0.20 -0.55 8.46 7.03 3mzyA1 ARG 168 HA -0.45 0.06 0.46 -0.75 4.34 3.66 3mzyA1 ARG 168 HB2 -0.37 -0.01 0.04 -0.04 1.90 1.52 3mzyA1 ARG 168 HB3 -0.28 0.09 -0.01 -0.04 1.80 1.56 3mzyA1 ARG 168 HG2 -0.61 0.00 0.03 -0.04 1.67 1.05 3mzyA1 ARG 168 HG3 -1.28 -0.09 0.04 -0.04 1.67 0.29 3mzyA1 ARG 168 HD2 -0.19 0.02 0.01 -0.04 3.22 3.02 3mzyA1 ARG 168 HD3 -0.24 0.03 0.01 -0.04 3.22 2.97 3mzyA1 GLU 169 H -0.17 0.06 -0.30 -0.55 8.60 7.64 3mzyA1 GLU 169 HA -0.10 0.09 0.44 -0.75 4.29 3.97 3mzyA1 GLU 169 HB2 0.06 0.02 0.11 -0.04 2.09 2.24 3mzyA1 GLU 169 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 3mzyA1 GLU 169 HG2 -0.01 0.07 0.03 -0.04 2.34 2.38 3mzyA1 GLU 169 HG3 -0.08 -0.12 0.04 -0.04 2.34 2.13 3mzyA1 ILE 170 H -0.06 0.43 -0.31 -0.55 8.25 7.76 3mzyA1 ILE 170 HA -0.18 0.08 0.34 -0.75 4.18 3.67 3mzyA1 ILE 170 HB 0.04 -0.00 0.05 -0.04 1.89 1.93 3mzyA1 ILE 170 HG12 0.14 -0.00 -0.15 -0.04 1.49 1.43 3mzyA1 ILE 170 HG13 0.10 0.08 -0.30 -0.04 1.21 1.05 3mzyA1 ILE 170 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.81 3mzyA1 ILE 170 HD13 0.15 -0.00 -0.25 -0.04 0.88 0.74 3mzyA1 ALA 171 H -0.06 0.50 -0.13 -0.55 8.40 8.17 3mzyA1 ALA 171 HA 0.01 -0.04 0.35 -0.75 4.34 3.91 3mzyA1 ALA 171 HB3 -0.04 0.07 0.02 -0.04 1.41 1.43 3mzyA1 THR 172 H -0.10 0.37 -0.27 -0.55 8.28 7.74 3mzyA1 THR 172 HA -0.07 0.02 0.38 -0.75 4.39 3.97 3mzyA1 THR 172 HB -0.10 0.12 0.15 -0.04 4.32 4.45 3mzyA1 THR 172 HG23 -0.07 -0.01 -0.04 -0.04 1.22 1.06 3mzyA1 ILE 173 H -0.18 0.48 -0.12 -0.55 8.25 7.88 3mzyA1 ILE 173 HA -0.20 0.01 0.36 -0.75 4.18 3.60 3mzyA1 ILE 173 HB -0.44 0.03 0.17 -0.04 1.89 1.60 3mzyA1 ILE 173 HG12 -0.41 -0.03 0.02 -0.04 1.49 1.02 3mzyA1 ILE 173 HG13 -0.30 0.07 0.08 -0.04 1.21 1.03 3mzyA1 ILE 173 HG23 -0.84 -0.01 -0.14 -0.04 0.93 -0.10 3mzyA1 ILE 173 HD13 -0.84 -0.04 -0.13 -0.04 0.88 -0.16 3mzyA1 LEU 174 H -0.10 0.56 -0.18 -0.55 8.37 8.10 3mzyA1 LEU 174 HA -0.04 0.14 0.53 -0.75 4.35 4.23 3mzyA1 LEU 174 HB2 0.07 -0.02 -0.04 -0.04 1.64 1.60 3mzyA1 LEU 174 HB3 0.07 -0.06 0.03 -0.04 1.64 1.65 3mzyA1 LEU 174 HG -0.05 0.05 -0.07 -0.04 1.64 1.52 3mzyA1 LEU 174 HD13 0.25 -0.03 -0.18 -0.04 0.93 0.92 3mzyA1 LEU 174 HD23 0.12 0.02 -0.12 -0.04 0.89 0.87 3mzyA1 SER 175 H -0.06 0.34 -0.48 -0.55 8.46 7.71 3mzyA1 SER 175 HA -0.04 0.02 0.32 -0.75 4.49 4.04 3mzyA1 SER 175 HB2 -0.04 0.09 0.09 -0.04 3.95 4.05 3mzyA1 SER 175 HB3 -0.03 -0.10 0.16 -0.04 3.93 3.92 3mzyA1 LYS 176 H -0.00 0.51 0.04 -0.55 8.42 8.41 3mzyA1 LYS 176 HA -0.01 0.16 0.77 -0.75 4.32 4.48 3mzyA1 LYS 176 HB2 0.11 -0.04 -0.09 -0.04 1.87 1.81 3mzyA1 LYS 176 HB3 0.12 -0.11 0.01 -0.04 1.79 1.76 3mzyA1 LYS 176 HG2 0.02 0.17 -0.33 -0.04 1.46 1.27 3mzyA1 LYS 176 HG3 0.01 -0.09 -0.10 -0.04 1.46 1.23 3mzyA1 LYS 176 HD2 -0.12 -0.16 0.07 -0.04 1.69 1.45 3mzyA1 LYS 176 HD3 -0.08 0.41 -0.01 -0.04 1.68 1.96 3mzyA1 LYS 176 HE2 -0.18 0.05 0.01 -0.04 2.99 2.82 3mzyA1 LYS 176 HE3 -0.29 0.01 -0.03 -0.04 2.99 2.63 3mzyA1 ASN 177 H 0.03 0.11 0.11 -0.55 8.53 8.24 3mzyA1 ASN 177 HA 0.02 0.26 0.83 -0.75 4.76 5.12 3mzyA1 ASN 177 HB2 0.02 -0.04 0.16 -0.04 2.88 2.98 3mzyA1 ASN 177 HB3 0.01 0.14 0.07 -0.04 2.79 2.97 3mzyA1 ASN 177 HD21 0.03 0.04 0.02 -0.04 7.03 7.07 3mzyA1 ASN 177 HD22 0.02 0.09 0.03 -0.04 7.74 7.84 3mzyA1 LEU 178 H 0.04 0.23 0.16 -0.55 8.37 8.25 3mzyA1 LEU 178 HA 0.11 0.11 0.36 -0.75 4.35 4.17 3mzyA1 LEU 178 HB2 0.07 0.01 0.17 -0.04 1.64 1.86 3mzyA1 LEU 178 HB3 0.22 0.02 -0.03 -0.04 1.64 1.80 3mzyA1 LEU 178 HG -0.10 -0.06 0.01 -0.04 1.64 1.45 3mzyA1 LEU 178 HD13 -0.07 0.03 0.07 -0.04 0.93 0.91 3mzyA1 LEU 178 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 3mzyA1 LYS 179 H 0.07 0.15 -0.15 -0.55 8.42 7.93 3mzyA1 LYS 179 HA 0.06 0.06 0.28 -0.75 4.32 3.97 3mzyA1 LYS 179 HB2 0.05 0.04 0.09 -0.04 1.87 2.00 3mzyA1 LYS 179 HB3 0.05 -0.00 0.04 -0.04 1.79 1.84 3mzyA1 LYS 179 HG2 0.04 -0.01 -0.16 -0.04 1.46 1.28 3mzyA1 LYS 179 HG3 0.03 0.02 0.03 -0.04 1.46 1.49 3mzyA1 LYS 179 HD2 0.03 0.00 -0.01 -0.04 1.69 1.68 3mzyA1 LYS 179 HD3 0.03 0.02 -0.06 -0.04 1.68 1.64 3mzyA1 LYS 179 HE2 0.02 0.04 -0.02 -0.04 2.99 3.00 3mzyA1 LYS 179 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3mzyA1 SER 180 H 0.09 0.13 -0.32 -0.55 8.46 7.82 3mzyA1 SER 180 HA 0.11 0.07 0.38 -0.75 4.49 4.31 3mzyA1 SER 180 HB2 0.12 0.03 0.08 -0.04 3.95 4.13 3mzyA1 SER 180 HB3 0.11 0.01 0.11 -0.04 3.93 4.12 3mzyA1 ILE 181 H 0.13 0.37 -0.27 -0.55 8.25 7.93 3mzyA1 ILE 181 HA -0.00 0.09 0.45 -0.75 4.18 3.96 3mzyA1 ILE 181 HB 0.17 0.08 0.11 -0.04 1.89 2.20 3mzyA1 ILE 181 HG12 0.13 0.14 -0.17 -0.04 1.49 1.55 3mzyA1 ILE 181 HG13 0.08 -0.01 -0.19 -0.04 1.21 1.05 3mzyA1 ILE 181 HG23 0.09 0.00 -0.08 -0.04 0.93 0.90 3mzyA1 ILE 181 HD13 0.20 0.01 -0.18 -0.04 0.88 0.86 3mzyA1 ASP 182 H 0.09 0.59 0.00 -0.55 8.40 8.54 3mzyA1 ASP 182 HA -0.05 -0.03 0.43 -0.75 4.63 4.22 3mzyA1 ASP 182 HB2 -0.09 0.01 0.11 -0.04 2.71 2.70 3mzyA1 ASP 182 HB3 -0.01 0.14 0.15 -0.04 2.70 2.95 3mzyA1 ASN 183 H 0.02 0.55 -0.20 -0.55 8.53 8.35 3mzyA1 ASN 183 HA -0.01 0.04 0.46 -0.75 4.76 4.50 3mzyA1 ASN 183 HB2 0.03 0.10 0.10 -0.04 2.88 3.07 3mzyA1 ASN 183 HB3 0.01 -0.01 0.01 -0.04 2.79 2.76 3mzyA1 ASN 183 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 3mzyA1 ASN 183 HD22 0.04 -0.02 -0.06 -0.04 7.74 7.66 3mzyA1 THR 184 H -0.07 0.34 -0.35 -0.55 8.28 7.66 3mzyA1 THR 184 HA -0.17 0.05 0.58 -0.75 4.39 4.10 3mzyA1 THR 184 HB -0.31 0.13 0.21 -0.04 4.32 4.31 3mzyA1 THR 184 HG23 -0.50 -0.01 -0.14 -0.04 1.22 0.53 3mzyA1 ILE 185 H -0.06 0.66 0.05 -0.55 8.25 8.35 3mzyA1 ILE 185 HA 0.01 0.05 0.44 -0.75 4.18 3.93 3mzyA1 ILE 185 HB 0.03 0.10 0.16 -0.04 1.89 2.13 3mzyA1 ILE 185 HG12 0.04 0.03 0.00 -0.04 1.49 1.53 3mzyA1 ILE 185 HG13 -0.00 0.11 0.06 -0.04 1.21 1.34 3mzyA1 ILE 185 HG23 0.18 -0.02 -0.13 -0.04 0.93 0.92 3mzyA1 ILE 185 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.83 3mzyA1 GLN 186 H -0.01 0.28 -0.54 -0.55 8.47 7.66 3mzyA1 GLN 186 HA -0.01 0.02 0.40 -0.75 4.36 4.01 3mzyA1 GLN 186 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 3mzyA1 GLN 186 HB3 -0.01 0.17 0.15 -0.04 2.02 2.28 3mzyA1 GLN 186 HG2 -0.00 0.01 0.01 -0.04 2.40 2.38 3mzyA1 GLN 186 HG3 -0.03 -0.02 -0.00 -0.04 2.39 2.30 3mzyA1 GLN 186 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 3mzyA1 GLN 186 HE22 -0.03 0.03 0.03 -0.04 7.69 7.69 3mzyA1 ARG 187 H -0.06 0.42 -0.08 -0.55 8.46 8.19 3mzyA1 ARG 187 HA -0.04 0.02 0.60 -0.75 4.34 4.17 3mzyA1 ARG 187 HB2 -0.13 0.08 0.26 -0.04 1.90 2.06 3mzyA1 ARG 187 HB3 -0.12 -0.03 0.02 -0.04 1.80 1.63 3mzyA1 ARG 187 HG2 -0.03 -0.03 0.09 -0.04 1.67 1.66 3mzyA1 ARG 187 HG3 -0.04 0.18 0.12 -0.04 1.67 1.89 3mzyA1 ARG 187 HD2 -0.03 0.00 0.04 -0.04 3.22 3.19 3mzyA1 ARG 187 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 3mzyA1 ILE 188 H -0.14 0.63 -0.11 -0.55 8.25 8.08 3mzyA1 ILE 188 HA -0.37 0.02 0.44 -0.75 4.18 3.51 3mzyA1 ILE 188 HB -0.00 0.10 0.14 -0.04 1.89 2.09 3mzyA1 ILE 188 HG12 -0.79 -0.02 0.02 -0.04 1.49 0.65 3mzyA1 ILE 188 HG13 -0.36 0.09 0.06 -0.04 1.21 0.97 3mzyA1 ILE 188 HG23 0.25 -0.00 -0.11 -0.04 0.93 1.02 3mzyA1 ILE 188 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.70 3mzyA1 ARG 189 H -0.01 0.44 -0.23 -0.55 8.46 8.11 3mzyA1 ARG 189 HA -0.02 0.04 0.47 -0.75 4.34 4.07 3mzyA1 ARG 189 HB2 -0.60 0.01 0.12 -0.04 1.90 1.39 3mzyA1 ARG 189 HB3 -0.27 0.15 0.23 -0.04 1.80 1.86 3mzyA1 ARG 189 HG2 -0.28 -0.00 -0.25 -0.04 1.67 1.10 3mzyA1 ARG 189 HG3 -0.86 0.01 0.01 -0.04 1.67 0.79 3mzyA1 ARG 189 HD2 -1.34 -0.08 -0.00 -0.04 3.22 1.75 3mzyA1 ARG 189 HD3 -0.38 -0.00 0.04 -0.04 3.22 2.83 3mzyA1 LYS 190 H -0.04 0.56 0.04 -0.55 8.42 8.42 3mzyA1 LYS 190 HA 0.00 0.03 0.41 -0.75 4.32 4.00 3mzyA1 LYS 191 H 0.09 0.60 -0.12 -0.55 8.42 8.44 3mzyA1 LYS 191 HA 0.21 0.00 0.38 -0.75 4.32 4.15 3mzyA1 LYS 191 HB2 0.23 0.11 0.11 -0.04 1.87 2.28 3mzyA1 LYS 191 HB3 0.49 -0.01 -0.01 -0.04 1.79 2.22 3mzyA1 LYS 191 HG2 0.16 -0.02 0.03 -0.04 1.46 1.59 3mzyA1 LYS 191 HG3 0.08 -0.05 0.07 -0.04 1.46 1.53 3mzyA1 LYS 191 HD2 -0.07 0.00 -0.08 -0.04 1.69 1.50 3mzyA1 LYS 191 HD3 0.11 0.05 -0.02 -0.04 1.68 1.78 3mzyA1 LYS 191 HE2 0.05 0.01 0.02 -0.04 2.99 3.02 3mzyA1 LYS 191 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.93 3mzyA1 SER 192 H 0.30 0.47 -0.29 -0.55 8.46 8.39 3mzyA1 SER 192 HA 0.38 0.02 0.55 -0.75 4.49 4.69 3mzyA1 SER 192 HB2 0.30 0.09 0.19 -0.04 3.95 4.49 3mzyA1 SER 192 HB3 0.46 -0.07 0.02 -0.04 3.93 4.29 3mzyA1 GLU 193 H 0.13 0.77 0.04 -0.55 8.60 8.99 3mzyA1 GLU 193 HA 0.07 0.01 0.45 -0.75 4.29 4.06 3mzyA1 GLU 193 HB2 0.04 0.11 0.25 -0.04 2.09 2.45 3mzyA1 GLU 193 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.91 3mzyA1 GLU 193 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 3mzyA1 GLU 193 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 3mzyA1 GLU 194 H 0.11 0.61 -0.11 -0.55 8.60 8.66 3mzyA1 GLU 194 HA 0.03 -0.02 0.33 -0.75 4.29 3.88 3mzyA1 GLU 194 HB2 0.13 0.12 0.13 -0.04 2.09 2.43 3mzyA1 GLU 194 HB3 0.08 -0.04 0.04 -0.04 1.99 2.03 3mzyA1 GLU 194 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 3mzyA1 GLU 194 HG3 0.06 0.07 0.09 -0.04 2.34 2.52 3mzyA1 TRP 195 H 0.18 0.38 -0.35 -0.55 7.97 7.64 3mzyA1 TRP 195 HA -0.20 -0.01 0.42 -0.75 4.62 4.08 3mzyA1 TRP 195 HB2 -1.04 0.02 0.12 -0.04 3.23 2.28 3mzyA1 TRP 195 HB3 -0.64 0.14 0.22 -0.04 3.23 2.92 3mzyA1 TRP 195 HD1 -0.31 -0.01 0.02 -0.04 7.22 6.87 3mzyA1 TRP 195 HE1 -0.08 -0.01 -0.03 -0.04 10.20 10.04 3mzyA1 TRP 195 HE3 -0.11 0.12 0.00 -0.04 7.59 7.57 3mzyA1 TRP 195 HZ2 0.02 -0.04 -0.16 -0.04 7.44 7.21 3mzyA1 TRP 195 HZ3 0.17 -0.00 -0.02 -0.04 7.13 7.23 3mzyA1 TRP 195 HH2 0.12 0.05 -0.07 -0.04 7.19 7.25 3mzyA1 ILE 196 H 0.05 0.66 -0.01 -0.55 8.25 8.41 3mzyA1 ILE 196 HA -0.69 -0.01 0.47 -0.75 4.18 3.19 3mzyA1 ILE 196 HB -0.03 0.13 0.20 -0.04 1.89 2.14 3mzyA1 ILE 196 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.40 3mzyA1 ILE 196 HG13 0.31 0.11 0.07 -0.04 1.21 1.66 3mzyA1 ILE 196 HG23 -0.12 -0.01 -0.11 -0.04 0.93 0.65 3mzyA1 ILE 196 HD13 0.13 -0.02 -0.07 -0.04 0.88 0.87 3mzyA1 LYS 197 H -0.10 0.60 -0.05 -0.55 8.42 8.32 3mzyA1 LYS 197 HA -0.11 0.02 0.37 -0.75 4.32 3.84 3mzyA1 GLU 198 H -0.14 0.53 -0.17 -0.55 8.60 8.28 3mzyA1 GLU 198 HA -0.09 0.01 0.52 -0.75 4.29 3.98 3mzyA1 GLU 198 HB2 -0.11 0.11 0.17 -0.04 2.09 2.22 3mzyA1 GLU 198 HB3 -0.06 -0.08 0.04 -0.04 1.99 1.85 3mzyA1 GLU 198 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.23 3mzyA1 GLU 198 HG3 -0.03 0.15 0.10 -0.04 2.34 2.52 3mzyA1 GLU 199 H -0.46 0.65 -0.06 -0.55 8.60 8.18 3mzyA1 GLU 199 HA -0.25 -0.01 0.56 -0.75 4.29 3.84 3mzyA1 GLU 199 HB2 -0.73 0.12 0.18 -0.04 2.09 1.61 3mzyA1 GLU 199 HB3 -0.43 -0.08 0.06 -0.04 1.99 1.50 3mzyA1 GLU 199 HG2 -1.17 0.18 0.09 -0.04 2.34 1.40 3mzyA1 GLU 199 HG3 -1.75 -0.07 -0.02 -0.04 2.34 0.46 3mzyA1 GLU 200 H -0.22 0.44 -0.26 -0.55 8.60 8.01 3mzyA1 GLU 200 HA -0.12 0.06 0.58 -0.75 4.29 4.06 3mzyA1 ASN 201 H -0.11 0.25 -0.52 -0.55 8.53 7.60 3mzyA1 ASN 201 HA -0.06 0.16 0.78 -0.75 4.76 4.89 3mzyA1 ASN 201 HB2 -0.07 0.11 0.14 -0.04 2.88 3.02 3mzyA1 ASN 201 HB3 -0.04 -0.10 0.05 -0.04 2.79 2.66 3mzyA1 ASN 201 HD21 -0.05 -0.12 -0.04 -0.04 7.03 6.78 3mzyA1 ASN 201 HD22 -0.06 0.35 -0.05 -0.04 7.74 7.94 3mzyA1 ILE 202 H -0.08 0.22 -0.18 -0.55 8.25 7.66 3mzyA1 ILE 202 HA -0.03 -0.04 0.39 -0.75 4.18 3.74 3mzyA1 ILE 202 HB -0.05 0.10 0.14 -0.04 1.89 2.03 3mzyA1 ILE 202 HG12 -0.03 -0.08 0.06 -0.04 1.49 1.40 3mzyA1 ILE 202 HG13 -0.07 0.25 0.17 -0.04 1.21 1.51 3mzyA1 ILE 202 HG23 -0.02 -0.04 -0.09 -0.04 0.93 0.74 3mzyA1 ILE 202 HD13 -0.06 0.01 0.08 -0.04 0.88 0.86 3mzyA1 LYS 203 H -0.02 0.13 0.19 -0.55 8.42 8.16 3mzyA1 LYS 203 HA -0.02 0.17 0.63 -0.75 4.32 4.34 3mzyA1 LYS 203 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.94 3mzyA1 LYS 203 HB3 -0.02 -0.02 0.16 -0.04 1.79 1.87 3mzyA1 LYS 203 HG2 -0.03 0.17 -0.54 -0.04 1.46 1.02 3mzyA1 LYS 203 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 3mzyA1 LYS 203 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 3mzyA1 LYS 203 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 3mzyA1 LYS 203 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.89 3mzyA1 LYS 203 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 3mzyA1 ARG 204 H -0.01 0.07 -0.04 -0.55 8.46 7.93 3mzyA1 ARG 204 HA -0.01 0.04 0.16 -0.75 4.34 3.78