============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 11 0.900 61.809 28.581 18.362 -99.200 -91.000 PHE 12 1.000 57.965 32.760 19.555 -99.200 -91.000 HIS 22 0.900 78.917 41.446 14.954 -99.200 -91.000 PHE 24 1.000 76.186 45.601 17.279 -99.200 -91.000 PHE 25 1.000 70.169 46.256 19.733 -99.200 -91.000 PHE 27 1.000 75.225 40.444 28.985 -99.200 -91.000 TYR 37 0.840 70.392 53.673 27.020 -99.200 -91.000 HIS 43 0.900 59.279 53.046 31.293 -99.200 -91.000 PHE 47 1.000 67.802 40.362 22.007 -99.200 -91.000 TYR 59 0.840 58.923 37.955 29.514 -99.200 -91.000 PHE 65 1.000 60.077 36.954 24.251 -99.200 -91.000 PHE 69 1.000 62.286 42.051 19.303 -99.200 -91.000 TYR 79 0.840 71.948 57.091 23.773 -99.200 -91.000 TYR 86 0.840 75.731 50.469 18.416 -99.200 -91.000 TYR 87 0.840 67.046 54.427 13.495 -99.200 -91.000 HIS 95 0.900 59.315 47.210 11.250 -99.200 -91.000 PHE 98 1.000 56.174 43.427 17.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hmeB1 GLU 21 HA -0.00 -0.02 0.16 -0.75 4.29 3.67 3hmeB1 SER 22 H -0.01 0.10 0.08 -0.55 8.46 8.09 3hmeB1 SER 22 HA -0.00 0.24 0.93 -0.75 4.49 4.91 3hmeB1 SER 22 HB2 -0.01 0.05 0.00 -0.04 3.95 3.95 3hmeB1 SER 22 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.91 3hmeB1 THR 23 H -0.01 0.10 0.19 -0.55 8.28 8.01 3hmeB1 THR 23 HA -0.01 0.32 0.93 -0.75 4.39 4.88 3hmeB1 THR 23 HB -0.01 0.06 0.18 -0.04 4.32 4.52 3hmeB1 THR 23 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.15 3hmeB1 PRO 24 HA -0.05 0.11 0.46 -0.51 4.44 4.45 3hmeB1 PRO 24 HB2 -0.03 0.02 0.06 -0.04 2.28 2.28 3hmeB1 PRO 24 HB3 -0.04 0.09 0.09 -0.04 2.02 2.11 3hmeB1 PRO 24 HG2 -0.02 0.09 0.11 -0.04 2.03 2.17 3hmeB1 PRO 24 HG3 -0.03 0.09 0.09 -0.04 2.03 2.14 3hmeB1 PRO 24 HD2 -0.02 0.10 0.25 -0.04 3.68 3.97 3hmeB1 PRO 24 HD3 -0.02 0.22 0.22 -0.04 3.65 4.03 3hmeB1 ILE 25 H -0.02 0.19 -0.05 -0.55 8.25 7.81 3hmeB1 ILE 25 HA -0.05 0.08 0.42 -0.75 4.18 3.87 3hmeB1 ILE 25 HB -0.01 0.05 0.09 -0.04 1.89 1.97 3hmeB1 ILE 25 HG12 0.02 0.09 -0.14 -0.04 1.49 1.42 3hmeB1 ILE 25 HG13 0.02 0.03 -0.22 -0.04 1.21 1.00 3hmeB1 ILE 25 HG23 0.01 0.03 0.00 -0.04 0.93 0.94 3hmeB1 ILE 25 HD13 -0.03 -0.04 -0.01 -0.04 0.88 0.76 3hmeB1 GLN 26 H -0.01 0.09 -0.23 -0.55 8.47 7.77 3hmeB1 GLN 26 HA -0.01 0.03 0.37 -0.75 4.36 3.99 3hmeB1 GLN 26 HB2 -0.01 -0.04 0.16 -0.04 2.15 2.21 3hmeB1 GLN 26 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 3hmeB1 GLN 26 HG2 0.04 0.12 0.10 -0.04 2.40 2.61 3hmeB1 GLN 26 HG3 0.02 -0.09 0.08 -0.04 2.39 2.35 3hmeB1 GLN 26 HE21 0.01 0.12 0.04 -0.04 6.97 7.10 3hmeB1 GLN 26 HE22 0.02 0.32 0.15 -0.04 7.69 8.14 3hmeB1 GLN 27 H -0.05 0.40 -0.28 -0.55 8.47 7.99 3hmeB1 GLN 27 HA -0.05 0.03 0.35 -0.75 4.36 3.93 3hmeB1 GLN 27 HB2 -0.07 0.13 0.17 -0.04 2.15 2.33 3hmeB1 GLN 27 HB3 -0.08 -0.03 -0.00 -0.04 2.02 1.87 3hmeB1 GLN 27 HG2 -0.04 0.13 -0.05 -0.04 2.40 2.40 3hmeB1 GLN 27 HG3 -0.05 -0.00 -0.04 -0.04 2.39 2.26 3hmeB1 GLN 27 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.87 3hmeB1 GLN 27 HE22 -0.02 -0.04 -0.06 -0.04 7.69 7.53 3hmeB1 LEU 28 H -0.12 0.53 -0.06 -0.55 8.37 8.17 3hmeB1 LEU 28 HA -0.28 0.06 0.51 -0.75 4.35 3.88 3hmeB1 LEU 28 HB2 -0.20 0.03 0.10 -0.04 1.64 1.53 3hmeB1 LEU 28 HB3 -0.16 0.07 0.18 -0.04 1.64 1.69 3hmeB1 LEU 28 HG -0.38 -0.04 -0.26 -0.04 1.64 0.92 3hmeB1 LEU 28 HD13 -0.71 -0.01 0.06 -0.04 0.93 0.24 3hmeB1 LEU 28 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.76 3hmeB1 LEU 29 H -0.17 0.56 -0.06 -0.55 8.37 8.16 3hmeB1 LEU 29 HA -0.44 -0.00 0.50 -0.75 4.35 3.65 3hmeB1 LEU 29 HB2 -0.14 0.12 0.10 -0.04 1.64 1.67 3hmeB1 LEU 29 HB3 -0.55 -0.05 0.02 -0.04 1.64 1.03 3hmeB1 LEU 29 HG -0.15 0.18 -0.00 -0.04 1.64 1.63 3hmeB1 LEU 29 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 3hmeB1 LEU 29 HD23 -0.47 -0.03 -0.07 -0.04 0.89 0.28 3hmeB1 GLU 30 H -0.11 0.55 -0.21 -0.55 8.60 8.29 3hmeB1 GLU 30 HA -0.03 -0.01 0.40 -0.75 4.29 3.90 3hmeB1 GLU 30 HB2 -0.04 0.12 0.15 -0.04 2.09 2.28 3hmeB1 GLU 30 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 3hmeB1 GLU 30 HG2 0.01 -0.06 0.03 -0.04 2.34 2.27 3hmeB1 GLU 30 HG3 -0.01 0.08 0.05 -0.04 2.34 2.42 3hmeB1 HIS 31 H -0.07 0.43 -0.26 -0.55 8.41 7.97 3hmeB1 HIS 31 HA -0.10 0.02 0.41 -0.75 4.63 4.21 3hmeB1 HIS 31 HB2 -0.19 0.05 0.14 -0.04 3.26 3.22 3hmeB1 HIS 31 HB3 -0.39 0.14 0.24 -0.04 3.20 3.14 3hmeB1 HIS 31 HD2 -0.09 -0.00 0.00 -0.04 6.97 6.84 3hmeB1 HIS 31 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.63 3hmeB1 PHE 32 H -0.18 0.51 -0.02 -0.55 8.34 8.10 3hmeB1 PHE 32 HA -0.20 0.02 0.38 -0.75 4.62 4.06 3hmeB1 PHE 32 HB2 -0.39 0.07 0.17 -0.04 3.15 2.96 3hmeB1 PHE 32 HB3 -0.05 -0.04 -0.06 -0.04 3.06 2.87 3hmeB1 PHE 32 HD2 -0.19 -0.05 -0.03 -0.04 7.28 6.96 3hmeB1 PHE 32 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 3hmeB1 PHE 32 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 3hmeB1 LEU 33 H 0.00 0.81 -0.13 -0.55 8.37 8.51 3hmeB1 LEU 33 HA 0.15 -0.04 0.42 -0.75 4.35 4.12 3hmeB1 LEU 33 HB2 0.24 0.06 0.09 -0.04 1.64 1.99 3hmeB1 LEU 33 HB3 0.02 0.10 0.13 -0.04 1.64 1.85 3hmeB1 LEU 33 HG -0.09 -0.03 -0.13 -0.04 1.64 1.35 3hmeB1 LEU 33 HD13 0.22 -0.03 0.01 -0.04 0.93 1.10 3hmeB1 LEU 33 HD23 0.13 0.02 -0.06 -0.04 0.89 0.94 3hmeB1 ARG 34 H -0.09 0.68 -0.15 -0.55 8.46 8.35 3hmeB1 ARG 34 HA -0.13 -0.05 0.32 -0.75 4.34 3.73 3hmeB1 ARG 34 HB2 -0.12 0.22 0.25 -0.04 1.90 2.21 3hmeB1 ARG 34 HB3 -0.12 -0.04 -0.07 -0.04 1.80 1.53 3hmeB1 ARG 34 HG2 -0.07 -0.07 0.04 -0.04 1.67 1.53 3hmeB1 ARG 34 HG3 -0.05 0.04 0.04 -0.04 1.67 1.65 3hmeB1 ARG 34 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.09 3hmeB1 ARG 34 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 3hmeB1 GLN 35 H -0.21 0.62 -0.11 -0.55 8.47 8.23 3hmeB1 GLN 35 HA -0.12 0.02 0.53 -0.75 4.36 4.04 3hmeB1 GLN 35 HB2 -0.12 0.08 0.12 -0.04 2.15 2.19 3hmeB1 GLN 35 HB3 -0.09 -0.05 -0.00 -0.04 2.02 1.84 3hmeB1 GLN 35 HG2 -0.68 0.23 -0.01 -0.04 2.40 1.89 3hmeB1 GLN 35 HG3 -0.32 -0.05 -0.04 -0.04 2.39 1.94 3hmeB1 GLN 35 HE21 -0.08 -0.02 -0.07 -0.04 6.97 6.77 3hmeB1 GLN 35 HE22 -0.22 0.02 -0.14 -0.04 7.69 7.31 3hmeB1 LEU 36 H -0.13 0.63 -0.07 -0.55 8.37 8.25 3hmeB1 LEU 36 HA -0.07 0.01 0.53 -0.75 4.35 4.06 3hmeB1 LEU 36 HB2 -0.22 0.13 0.18 -0.04 1.64 1.69 3hmeB1 LEU 36 HB3 -0.04 -0.10 -0.01 -0.04 1.64 1.45 3hmeB1 LEU 36 HG -0.20 0.18 0.05 -0.04 1.64 1.63 3hmeB1 LEU 36 HD13 -0.50 -0.03 -0.09 -0.04 0.93 0.27 3hmeB1 LEU 36 HD23 -0.54 -0.01 0.01 -0.04 0.89 0.30 3hmeB1 GLN 37 H -0.31 0.74 -0.08 -0.55 8.47 8.27 3hmeB1 GLN 37 HA -0.56 -0.05 0.29 -0.75 4.36 3.30 3hmeB1 GLN 37 HB2 -0.27 0.11 0.07 -0.04 2.15 2.01 3hmeB1 GLN 37 HB3 -0.23 -0.03 -0.01 -0.04 2.02 1.70 3hmeB1 GLN 37 HG2 -1.64 -0.10 -0.03 -0.04 2.40 0.60 3hmeB1 GLN 37 HG3 -0.67 0.11 -0.04 -0.04 2.39 1.75 3hmeB1 GLN 37 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 3hmeB1 GLN 37 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.53 3hmeB1 ARG 38 H -0.11 0.42 -0.44 -0.55 8.46 7.77 3hmeB1 ARG 38 HA -0.04 0.04 0.45 -0.75 4.34 4.04 3hmeB1 ARG 38 HB2 -0.05 0.17 0.10 -0.04 1.90 2.08 3hmeB1 ARG 38 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 3hmeB1 ARG 38 HG2 -0.05 -0.06 0.01 -0.04 1.67 1.53 3hmeB1 ARG 38 HG3 -0.07 0.25 0.07 -0.04 1.67 1.87 3hmeB1 ARG 38 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 3hmeB1 ARG 38 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3hmeB1 LYS 39 H 0.00 0.42 -0.36 -0.55 8.42 7.93 3hmeB1 LYS 39 HA 0.05 0.09 0.70 -0.75 4.32 4.40 3hmeB1 LYS 39 HB2 0.13 0.13 0.12 -0.04 1.87 2.21 3hmeB1 LYS 39 HB3 0.12 -0.08 0.12 -0.04 1.79 1.91 3hmeB1 LYS 39 HG2 0.05 -0.04 0.04 -0.04 1.46 1.47 3hmeB1 LYS 39 HG3 0.02 0.14 0.06 -0.04 1.46 1.64 3hmeB1 LYS 39 HD2 0.09 0.01 0.08 -0.04 1.69 1.83 3hmeB1 LYS 39 HD3 0.09 -0.07 0.04 -0.04 1.68 1.70 3hmeB1 LYS 39 HE2 -0.01 0.12 -0.13 -0.04 2.99 2.93 3hmeB1 LYS 39 HE3 0.02 -0.08 -0.14 -0.04 2.99 2.75 3hmeB1 ASP 40 H 0.06 0.33 -0.54 -0.55 8.40 7.70 3hmeB1 ASP 40 HA 0.05 0.15 0.82 -0.75 4.63 4.89 3hmeB1 ASP 40 HB2 0.45 0.04 -0.04 -0.04 2.71 3.13 3hmeB1 ASP 40 HB3 0.30 0.13 0.17 -0.04 2.70 3.26 3hmeB1 PRO 41 HA -0.02 0.14 0.26 -0.51 4.44 4.31 3hmeB1 PRO 41 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 3hmeB1 PRO 41 HB3 0.01 0.11 0.08 -0.04 2.02 2.18 3hmeB1 PRO 41 HG2 0.29 -0.06 -0.00 -0.04 2.03 2.22 3hmeB1 PRO 41 HG3 0.08 0.08 0.01 -0.04 2.03 2.16 3hmeB1 PRO 41 HD2 -0.02 0.12 0.04 -0.04 3.68 3.78 3hmeB1 PRO 41 HD3 0.03 0.31 -0.40 -0.04 3.65 3.55 3hmeB1 HIS 42 H -0.14 0.08 -0.27 -0.55 8.41 7.53 3hmeB1 HIS 42 HA -0.16 0.23 0.77 -0.75 4.63 4.71 3hmeB1 HIS 42 HB2 -1.44 -0.07 0.03 -0.04 3.26 1.74 3hmeB1 HIS 42 HB3 -0.30 0.03 0.12 -0.04 3.20 3.01 3hmeB1 HIS 42 HD2 0.04 -0.00 0.01 -0.04 6.97 6.98 3hmeB1 HIS 42 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.65 3hmeB1 GLY 43 H -0.10 0.46 -0.21 -0.55 8.43 8.04 3hmeB1 GLY 43 HA2 0.08 0.06 0.31 -0.51 4.01 3.95 3hmeB1 GLY 43 HA3 0.09 0.11 0.33 -0.51 4.01 4.02 3hmeB1 PHE 44 H -0.37 0.05 -0.28 -0.55 8.34 7.19 3hmeB1 PHE 44 HA -0.05 0.14 0.41 -0.75 4.62 4.36 3hmeB1 PHE 44 HB2 -0.89 -0.02 0.02 -0.04 3.15 2.23 3hmeB1 PHE 44 HB3 -0.47 0.02 0.01 -0.04 3.06 2.59 3hmeB1 PHE 44 HD2 -0.08 0.06 -0.07 -0.04 7.28 7.16 3hmeB1 PHE 44 HE2 -0.11 0.05 -0.03 -0.04 7.38 7.26 3hmeB1 PHE 44 HZ -0.28 0.03 -0.01 -0.04 7.32 7.02 3hmeB1 PHE 45 H 0.09 0.07 -0.25 -0.55 8.34 7.69 3hmeB1 PHE 45 HA 0.05 0.29 0.72 -0.75 4.62 4.93 3hmeB1 PHE 45 HB2 -0.09 0.02 0.02 -0.04 3.15 3.06 3hmeB1 PHE 45 HB3 -0.36 -0.03 0.13 -0.04 3.06 2.76 3hmeB1 PHE 45 HD2 0.11 0.06 -0.07 -0.04 7.28 7.34 3hmeB1 PHE 45 HE2 0.16 0.01 -0.11 -0.04 7.38 7.40 3hmeB1 PHE 45 HZ 0.18 0.20 0.05 -0.04 7.32 7.72 3hmeB1 ALA 46 H 0.21 0.48 -0.38 -0.55 8.40 8.17 3hmeB1 ALA 46 HA 0.23 -0.04 0.26 -0.75 4.34 4.04 3hmeB1 ALA 46 HB3 0.12 0.05 0.08 -0.04 1.41 1.61 3hmeB1 PHE 47 H 0.22 0.30 -0.13 -0.55 8.34 8.18 3hmeB1 PHE 47 HA 0.07 0.03 0.72 -0.75 4.62 4.69 3hmeB1 PHE 47 HB2 0.03 0.04 -0.01 -0.04 3.15 3.17 3hmeB1 PHE 47 HB3 0.02 0.06 0.08 -0.04 3.06 3.19 3hmeB1 PHE 47 HD2 0.05 -0.01 -0.07 -0.04 7.28 7.21 3hmeB1 PHE 47 HE2 0.04 0.00 -0.03 -0.04 7.38 7.35 3hmeB1 PHE 47 HZ 0.04 0.00 -0.02 -0.04 7.32 7.30 3hmeB1 PRO 48 HA 0.02 0.04 0.36 -0.51 4.44 4.36 3hmeB1 PRO 48 HB2 0.03 -0.00 -0.12 -0.04 2.28 2.15 3hmeB1 PRO 48 HB3 0.03 0.07 0.00 -0.04 2.02 2.08 3hmeB1 PRO 48 HG2 0.09 0.06 0.01 -0.04 2.03 2.14 3hmeB1 PRO 48 HG3 0.08 0.01 -0.01 -0.04 2.03 2.07 3hmeB1 PRO 48 HD2 0.25 0.12 0.13 -0.04 3.68 4.14 3hmeB1 PRO 48 HD3 0.22 0.06 0.15 -0.04 3.65 4.03 3hmeB1 VAL 49 H -0.18 0.14 0.14 -0.55 8.24 7.79 3hmeB1 VAL 49 HA -0.22 0.14 0.83 -0.75 4.13 4.13 3hmeB1 VAL 49 HB -1.37 -0.03 0.11 -0.04 2.12 0.79 3hmeB1 VAL 49 HG13 -0.73 0.01 -0.10 -0.04 0.97 0.12 3hmeB1 VAL 49 HG23 -0.30 0.02 0.03 -0.04 0.95 0.66 3hmeB1 THR 50 H -0.16 0.17 0.11 -0.55 8.28 7.85 3hmeB1 THR 50 HA -0.08 0.21 0.76 -0.75 4.39 4.53 3hmeB1 THR 50 HB -0.04 -0.07 0.10 -0.04 4.32 4.27 3hmeB1 THR 50 HG23 -0.04 0.06 -0.05 -0.04 1.22 1.15 3hmeB1 ASP 51 H -0.02 0.21 0.15 -0.55 8.40 8.19 3hmeB1 ASP 51 HA 0.00 0.29 0.50 -0.75 4.63 4.66 3hmeB1 ASP 51 HB2 0.01 0.04 0.11 -0.04 2.71 2.82 3hmeB1 ASP 51 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 3hmeB1 ALA 52 H -0.03 0.03 -0.28 -0.55 8.40 7.58 3hmeB1 ALA 52 HA -0.00 0.12 0.36 -0.75 4.34 4.06 3hmeB1 ALA 52 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 3hmeB1 ILE 53 H -0.06 0.14 -0.29 -0.55 8.25 7.50 3hmeB1 ILE 53 HA -0.02 0.18 0.80 -0.75 4.18 4.39 3hmeB1 ILE 53 HB -0.09 -0.03 0.09 -0.04 1.89 1.82 3hmeB1 ILE 53 HG12 -0.02 0.06 -0.02 -0.04 1.49 1.47 3hmeB1 ILE 53 HG13 -0.04 -0.12 -0.17 -0.04 1.21 0.84 3hmeB1 ILE 53 HG23 -0.07 0.01 0.01 -0.04 0.93 0.83 3hmeB1 ILE 53 HD13 -0.03 0.00 0.01 -0.04 0.88 0.82 3hmeB1 ALA 54 H -0.03 0.09 -0.46 -0.55 8.40 7.45 3hmeB1 ALA 54 HA 0.13 0.19 0.77 -0.75 4.34 4.67 3hmeB1 ALA 54 HB3 -0.25 0.01 -0.04 -0.04 1.41 1.09 3hmeB1 PRO 55 HA 0.07 0.01 0.42 -0.51 4.44 4.42 3hmeB1 PRO 55 HB2 0.08 0.02 0.08 -0.04 2.28 2.42 3hmeB1 PRO 55 HB3 0.05 -0.00 0.12 -0.04 2.02 2.14 3hmeB1 PRO 55 HG2 0.05 0.03 0.06 -0.04 2.03 2.12 3hmeB1 PRO 55 HG3 0.04 0.08 0.04 -0.04 2.03 2.14 3hmeB1 PRO 55 HD2 0.12 0.09 0.14 -0.04 3.68 4.00 3hmeB1 PRO 55 HD3 0.06 0.19 -0.16 -0.04 3.65 3.70 3hmeB1 GLY 56 H 0.07 0.08 0.24 -0.55 8.43 8.28 3hmeB1 GLY 56 HA2 0.06 -0.02 0.37 -0.51 4.01 3.91 3hmeB1 GLY 56 HA3 0.12 0.18 0.38 -0.51 4.01 4.18 3hmeB1 TYR 57 H 0.12 0.51 -0.21 -0.55 8.29 8.16 3hmeB1 TYR 57 HA -0.23 0.08 0.26 -0.75 4.56 3.92 3hmeB1 TYR 57 HB2 -0.43 0.23 0.04 -0.04 3.06 2.86 3hmeB1 TYR 57 HB3 -0.18 -0.13 -0.04 -0.04 2.98 2.58 3hmeB1 TYR 57 HD2 -0.92 0.03 -0.16 -0.04 7.15 6.07 3hmeB1 TYR 57 HE2 -0.18 -0.01 -0.03 -0.04 6.85 6.59 3hmeB1 SER 58 H 0.09 0.01 -0.10 -0.55 8.46 7.91 3hmeB1 SER 58 HA 0.01 0.26 0.48 -0.75 4.49 4.49 3hmeB1 SER 58 HB2 0.01 0.07 0.08 -0.04 3.95 4.08 3hmeB1 SER 58 HB3 0.05 -0.06 0.10 -0.04 3.93 3.98 3hmeB1 MET 59 H -0.00 0.20 -0.40 -0.55 8.47 7.72 3hmeB1 MET 59 HA -0.02 0.17 0.81 -0.75 4.52 4.73 3hmeB1 MET 59 HB2 0.01 0.03 0.09 -0.04 2.15 2.23 3hmeB1 MET 59 HB3 -0.00 0.01 -0.00 -0.04 2.03 1.99 3hmeB1 MET 59 HG2 -0.00 0.05 -0.00 -0.04 2.63 2.63 3hmeB1 MET 59 HG3 0.00 -0.10 -0.08 -0.04 2.56 2.34 3hmeB1 MET 59 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 3hmeB1 ILE 60 H -0.07 0.38 0.01 -0.55 8.25 8.02 3hmeB1 ILE 60 HA -0.03 0.07 0.53 -0.75 4.18 4.00 3hmeB1 ILE 60 HB 0.01 0.03 0.10 -0.04 1.89 1.98 3hmeB1 ILE 60 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.44 3hmeB1 ILE 60 HG13 0.03 -0.07 -0.07 -0.04 1.21 1.05 3hmeB1 ILE 60 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 3hmeB1 ILE 60 HD13 0.12 -0.00 -0.05 -0.04 0.88 0.91 3hmeB1 ILE 61 H -0.28 0.75 0.05 -0.55 8.25 8.23 3hmeB1 ILE 61 HA -0.14 0.08 0.78 -0.75 4.18 4.16 3hmeB1 ILE 61 HB -0.91 0.08 0.12 -0.04 1.89 1.15 3hmeB1 ILE 61 HG12 -0.59 -0.03 -0.14 -0.04 1.49 0.68 3hmeB1 ILE 61 HG13 -0.83 -0.05 -0.04 -0.04 1.21 0.26 3hmeB1 ILE 61 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 3hmeB1 ILE 61 HD13 -0.10 0.04 -0.06 -0.04 0.88 0.72 3hmeB1 LYS 62 H -0.01 0.18 -0.01 -0.55 8.42 8.03 3hmeB1 LYS 62 HA -0.09 0.21 0.53 -0.75 4.32 4.22 3hmeB1 LYS 62 HB2 0.03 -0.03 -0.00 -0.04 1.87 1.82 3hmeB1 LYS 62 HB3 -0.17 -0.03 0.05 -0.04 1.79 1.61 3hmeB1 LYS 62 HG2 -0.05 0.09 -0.13 -0.04 1.46 1.34 3hmeB1 LYS 62 HG3 -0.02 0.08 -0.18 -0.04 1.46 1.30 3hmeB1 HIS 63 H 0.08 0.03 -0.23 -0.55 8.41 7.73 3hmeB1 HIS 63 HA -0.01 0.22 0.79 -0.75 4.63 4.87 3hmeB1 HIS 63 HB2 -0.03 -0.04 0.12 -0.04 3.26 3.27 3hmeB1 HIS 63 HB3 -0.01 0.02 0.08 -0.04 3.20 3.24 3hmeB1 HIS 63 HD2 -0.03 -0.06 -0.13 -0.04 6.97 6.70 3hmeB1 HIS 63 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 3hmeB1 PRO 64 HA 0.09 0.05 0.47 -0.51 4.44 4.54 3hmeB1 PRO 64 HB2 0.09 -0.04 -0.06 -0.04 2.28 2.23 3hmeB1 PRO 64 HB3 0.17 0.06 0.03 -0.04 2.02 2.24 3hmeB1 PRO 64 HG2 0.03 -0.01 -0.01 -0.04 2.03 2.00 3hmeB1 PRO 64 HG3 0.04 0.05 -0.01 -0.04 2.03 2.07 3hmeB1 PRO 64 HD2 -0.03 0.16 -0.02 -0.04 3.68 3.75 3hmeB1 PRO 64 HD3 -0.02 0.22 -0.42 -0.04 3.65 3.39 3hmeB1 MET 65 H 0.05 0.32 0.23 -0.55 8.47 8.53 3hmeB1 MET 65 HA 0.03 0.05 0.43 -0.75 4.52 4.28 3hmeB1 MET 65 HB2 0.02 0.20 -0.24 -0.04 2.15 2.09 3hmeB1 MET 65 HB3 -0.03 -0.04 -0.09 -0.04 2.03 1.83 3hmeB1 MET 65 HG2 -0.01 0.08 0.03 -0.04 2.63 2.69 3hmeB1 MET 65 HG3 -0.04 -0.04 -0.09 -0.04 2.56 2.36 3hmeB1 MET 65 HE3 0.06 0.06 0.01 -0.04 2.10 2.18 3hmeB1 ASP 66 H 0.01 0.29 0.18 -0.55 8.40 8.32 3hmeB1 ASP 66 HA -0.08 0.20 0.57 -0.75 4.63 4.56 3hmeB1 ASP 66 HB2 0.04 0.16 -0.35 -0.04 2.71 2.52 3hmeB1 ASP 66 HB3 0.04 0.12 -0.49 -0.04 2.70 2.33 3hmeB1 PHE 67 H -0.01 0.80 0.23 -0.55 8.34 8.80 3hmeB1 PHE 67 HA 0.05 0.02 0.33 -0.75 4.62 4.27 3hmeB1 PHE 67 HB2 -0.01 0.05 0.09 -0.04 3.15 3.24 3hmeB1 PHE 67 HB3 0.01 0.01 -0.03 -0.04 3.06 3.00 3hmeB1 PHE 67 HD2 0.10 -0.06 -0.16 -0.04 7.28 7.12 3hmeB1 PHE 67 HE2 0.19 -0.02 -0.08 -0.04 7.38 7.44 3hmeB1 PHE 67 HZ 0.26 0.06 -0.15 -0.04 7.32 7.44 3hmeB1 GLY 68 H -0.05 0.39 -0.11 -0.55 8.43 8.11 3hmeB1 GLY 68 HA2 -0.09 0.06 0.51 -0.51 4.01 3.99 3hmeB1 GLY 68 HA3 -0.24 0.15 0.35 -0.51 4.01 3.76 3hmeB1 THR 69 H 0.03 0.15 -0.27 -0.55 8.28 7.63 3hmeB1 THR 69 HA 0.05 0.08 0.39 -0.75 4.39 4.16 3hmeB1 THR 69 HB 0.05 0.05 0.12 -0.04 4.32 4.50 3hmeB1 THR 69 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 3hmeB1 MET 70 H 0.13 0.30 -0.26 -0.55 8.47 8.10 3hmeB1 MET 70 HA 0.29 0.03 0.33 -0.75 4.52 4.42 3hmeB1 MET 70 HB2 0.26 0.11 0.09 -0.04 2.15 2.56 3hmeB1 MET 70 HB3 0.29 -0.04 0.02 -0.04 2.03 2.26 3hmeB1 MET 70 HG2 0.13 -0.02 -0.06 -0.04 2.63 2.63 3hmeB1 MET 70 HG3 0.11 0.15 -0.00 -0.04 2.56 2.77 3hmeB1 MET 70 HE3 -0.60 0.00 -0.05 -0.04 2.10 1.41 3hmeB1 LYS 71 H 0.14 0.61 -0.12 -0.55 8.42 8.50 3hmeB1 LYS 71 HA 0.15 -0.00 0.52 -0.75 4.32 4.23 3hmeB1 LYS 71 HB2 0.07 0.04 0.15 -0.04 1.87 2.08 3hmeB1 LYS 71 HB3 0.05 0.19 0.23 -0.04 1.79 2.22 3hmeB1 LYS 71 HG2 0.02 0.00 0.00 -0.04 1.46 1.44 3hmeB1 LYS 71 HG3 0.04 -0.01 -0.16 -0.04 1.46 1.28 3hmeB1 LYS 71 HD2 0.05 -0.07 0.07 -0.04 1.69 1.70 3hmeB1 LYS 71 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 3hmeB1 LYS 71 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3hmeB1 LYS 71 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3hmeB1 ASP 72 H 0.07 0.57 -0.14 -0.55 8.40 8.35 3hmeB1 ASP 72 HA 0.04 0.02 0.35 -0.75 4.63 4.29 3hmeB1 ASP 72 HB2 0.03 0.08 0.13 -0.04 2.71 2.91 3hmeB1 ASP 72 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 3hmeB1 LYS 73 H 0.05 0.44 -0.27 -0.55 8.42 8.09 3hmeB1 LYS 73 HA -0.10 0.05 0.40 -0.75 4.32 3.91 3hmeB1 LYS 73 HB2 -0.12 0.08 0.10 -0.04 1.87 1.90 3hmeB1 LYS 73 HB3 -0.75 -0.10 -0.08 -0.04 1.79 0.82 3hmeB1 LYS 73 HG2 -0.14 -0.01 -0.02 -0.04 1.46 1.24 3hmeB1 LYS 73 HG3 -0.04 0.13 0.02 -0.04 1.46 1.53 3hmeB1 LYS 73 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 3hmeB1 LYS 73 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 3hmeB1 LYS 73 HE2 -0.51 -0.04 -0.12 -0.04 2.99 2.28 3hmeB1 LYS 73 HE3 -0.15 0.03 -0.05 -0.04 2.99 2.77 3hmeB1 ILE 74 H 0.19 0.54 -0.17 -0.55 8.25 8.27 3hmeB1 ILE 74 HA 0.20 -0.07 0.52 -0.75 4.18 4.08 3hmeB1 ILE 74 HB 0.13 0.15 0.20 -0.04 1.89 2.34 3hmeB1 ILE 74 HG12 0.30 -0.12 0.00 -0.04 1.49 1.63 3hmeB1 ILE 74 HG13 0.51 0.25 0.08 -0.04 1.21 2.00 3hmeB1 ILE 74 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.87 3hmeB1 ILE 74 HD13 0.12 -0.02 -0.18 -0.04 0.88 0.76 3hmeB1 VAL 75 H 0.06 0.64 -0.02 -0.55 8.24 8.37 3hmeB1 VAL 75 HA 0.03 -0.01 0.37 -0.75 4.13 3.76 3hmeB1 VAL 75 HB 0.03 0.07 0.15 -0.04 2.12 2.32 3hmeB1 VAL 75 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 3hmeB1 VAL 75 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 3hmeB1 ALA 76 H 0.00 0.41 -0.37 -0.55 8.40 7.90 3hmeB1 ALA 76 HA -0.00 0.11 0.62 -0.75 4.34 4.32 3hmeB1 ALA 76 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.40 3hmeB1 ASN 77 H 0.01 0.52 -0.38 -0.55 8.53 8.14 3hmeB1 ASN 77 HA 0.03 -0.03 0.36 -0.75 4.76 4.36 3hmeB1 ASN 77 HB2 0.01 0.03 -0.14 -0.04 2.88 2.73 3hmeB1 ASN 77 HB3 0.00 0.05 0.23 -0.04 2.79 3.03 3hmeB1 ASN 77 HD21 0.01 -0.12 0.04 -0.04 7.03 6.92 3hmeB1 ASN 77 HD22 0.01 0.07 0.02 -0.04 7.74 7.79 3hmeB1 GLU 78 H -0.09 0.65 -0.06 -0.55 8.60 8.55 3hmeB1 GLU 78 HA -0.06 0.17 0.54 -0.75 4.29 4.19 3hmeB1 GLU 78 HB2 -0.29 -0.03 0.04 -0.04 2.09 1.77 3hmeB1 GLU 78 HB3 -0.19 -0.07 0.06 -0.04 1.99 1.75 3hmeB1 GLU 78 HG2 -0.06 0.06 -0.08 -0.04 2.34 2.22 3hmeB1 GLU 78 HG3 -0.07 0.03 -0.10 -0.04 2.34 2.16 3hmeB1 TYR 79 H 0.02 0.15 -0.22 -0.55 8.29 7.69 3hmeB1 TYR 79 HA 0.07 0.12 0.90 -0.75 4.56 4.89 3hmeB1 TYR 79 HB2 0.07 0.02 0.01 -0.04 3.06 3.11 3hmeB1 TYR 79 HB3 0.10 -0.03 -0.01 -0.04 2.98 3.00 3hmeB1 TYR 79 HD2 0.13 -0.02 -0.13 -0.04 7.15 7.09 3hmeB1 TYR 79 HE2 0.18 0.14 -0.08 -0.04 6.85 7.05 3hmeB1 LYS 80 H 0.15 0.15 0.10 -0.55 8.42 8.26 3hmeB1 LYS 80 HA 0.07 0.21 0.69 -0.75 4.32 4.53 3hmeB1 SER 81 H 0.15 0.10 0.03 -0.55 8.46 8.19 3hmeB1 SER 81 HA 0.05 0.26 0.77 -0.75 4.49 4.82 3hmeB1 SER 81 HB2 0.04 -0.01 0.11 -0.04 3.95 4.06 3hmeB1 SER 81 HB3 0.05 0.19 -0.29 -0.04 3.93 3.84 3hmeB1 VAL 82 H 0.04 0.27 0.15 -0.55 8.24 8.14 3hmeB1 VAL 82 HA 0.03 0.11 0.55 -0.75 4.13 4.06 3hmeB1 VAL 82 HB 0.03 0.02 0.10 -0.04 2.12 2.23 3hmeB1 VAL 82 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.87 3hmeB1 VAL 82 HG23 0.08 0.03 0.01 -0.04 0.95 1.03 3hmeB1 THR 83 H 0.03 0.10 -0.11 -0.55 8.28 7.76 3hmeB1 THR 83 HA 0.00 0.13 0.40 -0.75 4.39 4.17 3hmeB1 THR 83 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 3hmeB1 THR 83 HG23 0.04 0.03 -0.08 -0.04 1.22 1.17 3hmeB1 GLU 84 H 0.08 0.08 -0.44 -0.55 8.60 7.77 3hmeB1 GLU 84 HA 0.10 0.12 0.44 -0.75 4.29 4.19 3hmeB1 GLU 84 HB2 0.22 0.01 0.17 -0.04 2.09 2.45 3hmeB1 GLU 84 HB3 0.31 0.09 0.03 -0.04 1.99 2.38 3hmeB1 GLU 84 HG2 0.10 0.08 0.01 -0.04 2.34 2.49 3hmeB1 GLU 84 HG3 0.09 -0.07 -0.01 -0.04 2.34 2.31 3hmeB1 PHE 85 H 0.04 0.33 -0.06 -0.55 8.34 8.10 3hmeB1 PHE 85 HA -0.68 0.04 0.47 -0.75 4.62 3.70 3hmeB1 PHE 85 HB2 -0.58 0.01 0.13 -0.04 3.15 2.66 3hmeB1 PHE 85 HB3 -0.24 0.10 0.19 -0.04 3.06 3.08 3hmeB1 PHE 85 HD2 -0.59 0.02 -0.06 -0.04 7.28 6.60 3hmeB1 PHE 85 HE2 -0.12 0.03 -0.11 -0.04 7.38 7.14 3hmeB1 PHE 85 HZ -0.04 -0.01 -0.09 -0.04 7.32 7.14 3hmeB1 LYS 86 H 0.01 0.63 -0.19 -0.55 8.42 8.32 3hmeB1 LYS 86 HA -0.17 0.03 0.35 -0.75 4.32 3.77 3hmeB1 LYS 86 HB2 -0.09 0.08 0.11 -0.04 1.87 1.93 3hmeB1 LYS 86 HB3 -0.35 -0.02 0.00 -0.04 1.79 1.38 3hmeB1 LYS 86 HG2 -0.42 -0.00 -0.01 -0.04 1.46 0.98 3hmeB1 LYS 86 HG3 -0.10 0.06 0.03 -0.04 1.46 1.40 3hmeB1 LYS 86 HD2 -0.27 0.11 -0.02 -0.04 1.69 1.46 3hmeB1 LYS 86 HD3 -0.14 -0.12 -0.15 -0.04 1.68 1.23 3hmeB1 LYS 86 HE2 -0.24 -0.05 -0.02 -0.04 2.99 2.64 3hmeB1 LYS 86 HE3 -0.97 -0.01 -0.03 -0.04 2.99 1.94 3hmeB1 ALA 87 H 0.02 0.37 -0.30 -0.55 8.40 7.94 3hmeB1 ALA 87 HA 0.08 0.03 0.43 -0.75 4.34 4.12 3hmeB1 ALA 87 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 3hmeB1 ASP 88 H -0.02 0.42 -0.23 -0.55 8.40 8.02 3hmeB1 ASP 88 HA 0.00 0.07 0.49 -0.75 4.63 4.43 3hmeB1 ASP 88 HB2 -0.05 0.15 0.15 -0.04 2.71 2.92 3hmeB1 ASP 88 HB3 0.03 -0.08 -0.04 -0.04 2.70 2.57 3hmeB1 PHE 89 H -0.08 0.47 -0.17 -0.55 8.34 8.01 3hmeB1 PHE 89 HA -0.21 -0.02 0.34 -0.75 4.62 3.98 3hmeB1 PHE 89 HB2 -0.42 0.00 0.04 -0.04 3.15 2.72 3hmeB1 PHE 89 HB3 -0.22 0.10 0.12 -0.04 3.06 3.03 3hmeB1 PHE 89 HD2 -0.02 -0.00 -0.07 -0.04 7.28 7.14 3hmeB1 PHE 89 HE2 0.12 0.02 -0.03 -0.04 7.38 7.44 3hmeB1 PHE 89 HZ 0.06 0.07 -0.33 -0.04 7.32 7.08 3hmeB1 LYS 90 H 0.06 0.65 -0.12 -0.55 8.42 8.46 3hmeB1 LYS 90 HA -0.31 0.01 0.42 -0.75 4.32 3.69 3hmeB1 LYS 90 HB2 0.25 0.04 0.10 -0.04 1.87 2.22 3hmeB1 LYS 90 HB3 0.02 0.08 0.15 -0.04 1.79 2.00 3hmeB1 LYS 90 HG2 -0.17 -0.01 -0.17 -0.04 1.46 1.06 3hmeB1 LYS 90 HG3 -0.33 -0.03 0.02 -0.04 1.46 1.08 3hmeB1 LYS 90 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.45 3hmeB1 LYS 90 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 3hmeB1 LYS 90 HE2 -0.28 -0.01 -0.03 -0.04 2.99 2.63 3hmeB1 LYS 90 HE3 -0.14 -0.01 -0.03 -0.04 2.99 2.77 3hmeB1 LEU 91 H -0.10 0.51 -0.25 -0.55 8.37 7.99 3hmeB1 LEU 91 HA -0.12 -0.01 0.37 -0.75 4.35 3.83 3hmeB1 LEU 91 HB2 -0.06 0.05 0.13 -0.04 1.64 1.72 3hmeB1 LEU 91 HB3 -0.06 0.12 0.18 -0.04 1.64 1.83 3hmeB1 LEU 91 HG -0.03 -0.02 -0.30 -0.04 1.64 1.24 3hmeB1 LEU 91 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 3hmeB1 LEU 91 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 3hmeB1 MET 92 H -0.18 0.54 -0.15 -0.55 8.47 8.13 3hmeB1 MET 92 HA -0.14 0.04 0.42 -0.75 4.52 4.08 3hmeB1 MET 92 HB2 -0.20 0.04 -0.02 -0.04 2.15 1.93 3hmeB1 MET 92 HB3 -0.41 0.13 0.07 -0.04 2.03 1.79 3hmeB1 MET 92 HG2 -0.47 -0.04 -0.19 -0.04 2.63 1.90 3hmeB1 MET 92 HG3 -0.19 0.18 -0.20 -0.04 2.56 2.31 3hmeB1 MET 92 HE3 -0.78 -0.00 -0.09 -0.04 2.10 1.19 3hmeB1 CYS 93 H -0.49 0.51 -0.18 -0.55 8.50 7.78 3hmeB1 CYS 93 HA -0.53 -0.01 0.52 -0.75 4.58 3.80 3hmeB1 CYS 93 HB2 -0.50 0.10 0.09 -0.04 2.97 2.63 3hmeB1 CYS 93 HB3 -0.42 -0.00 -0.01 -0.04 2.97 2.50 3hmeB1 ASP 94 H -0.26 0.69 -0.04 -0.55 8.40 8.25 3hmeB1 ASP 94 HA -0.18 -0.00 0.39 -0.75 4.63 4.08 3hmeB1 ASP 94 HB2 -0.14 0.09 0.15 -0.04 2.71 2.77 3hmeB1 ASP 94 HB3 -0.11 -0.04 -0.01 -0.04 2.70 2.50 3hmeB1 ASN 95 H -0.13 0.65 -0.24 -0.55 8.53 8.27 3hmeB1 ASN 95 HA -0.04 0.03 0.46 -0.75 4.76 4.46 3hmeB1 ASN 95 HB2 -0.02 0.15 0.21 -0.04 2.88 3.17 3hmeB1 ASN 95 HB3 0.03 -0.09 0.01 -0.04 2.79 2.70 3hmeB1 ASN 95 HD21 0.02 0.60 0.05 -0.04 7.03 7.65 3hmeB1 ASN 95 HD22 0.02 -0.18 0.06 -0.04 7.74 7.61 3hmeB1 ALA 96 H -0.10 0.57 -0.03 -0.55 8.40 8.29 3hmeB1 ALA 96 HA 0.19 -0.02 0.43 -0.75 4.34 4.18 3hmeB1 ALA 96 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 3hmeB1 MET 97 H -0.11 0.45 -0.38 -0.55 8.47 7.89 3hmeB1 MET 97 HA -0.05 0.00 0.50 -0.75 4.52 4.22 3hmeB1 MET 97 HB2 -0.19 0.00 0.07 -0.04 2.15 1.98 3hmeB1 MET 97 HB3 -0.29 0.00 0.06 -0.04 2.03 1.76 3hmeB1 MET 97 HG2 -0.87 0.00 0.02 -0.04 2.63 1.75 3hmeB1 MET 97 HG3 -0.34 0.00 -0.04 -0.04 2.56 2.14 3hmeB1 MET 97 HE3 -0.26 0.01 -0.21 -0.04 2.10 1.60 3hmeB1 THR 98 H 0.02 0.30 -0.33 -0.55 8.28 7.72 3hmeB1 THR 98 HA 0.05 0.09 0.74 -0.75 4.39 4.52 3hmeB1 THR 98 HB 0.01 0.03 0.20 -0.04 4.32 4.52 3hmeB1 THR 98 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 3hmeB1 TYR 99 H 0.18 0.51 0.08 -0.55 8.29 8.51 3hmeB1 TYR 99 HA -0.01 0.09 0.42 -0.75 4.56 4.31 3hmeB1 TYR 99 HB2 -0.14 -0.02 0.03 -0.04 3.06 2.89 3hmeB1 TYR 99 HB3 0.12 0.01 0.10 -0.04 2.98 3.16 3hmeB1 TYR 99 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 3hmeB1 TYR 99 HE2 0.04 0.04 -0.09 -0.04 6.85 6.80 3hmeB1 ASN 100 H 0.23 0.35 -0.07 -0.55 8.53 8.50 3hmeB1 ASN 100 HA -0.02 0.05 0.68 -0.75 4.76 4.72 3hmeB1 ASN 100 HB2 0.29 0.16 0.08 -0.04 2.88 3.37 3hmeB1 ASN 100 HB3 0.22 -0.15 0.06 -0.04 2.79 2.88 3hmeB1 ASN 100 HD21 0.23 -0.05 0.03 -0.04 7.03 7.21 3hmeB1 ASN 100 HD22 0.28 0.50 0.17 -0.04 7.74 8.65 3hmeB1 ARG 101 H -0.02 0.03 0.19 -0.55 8.46 8.11 3hmeB1 ARG 101 HA -0.08 0.24 0.45 -0.75 4.34 4.20 3hmeB1 ARG 101 HB2 -0.05 -0.13 0.12 -0.04 1.90 1.79 3hmeB1 ARG 101 HB3 -0.09 0.02 0.14 -0.04 1.80 1.83 3hmeB1 ARG 101 HG2 -0.09 0.12 0.03 -0.04 1.67 1.70 3hmeB1 ARG 101 HG3 -0.09 -0.00 0.13 -0.04 1.67 1.67 3hmeB1 ARG 101 HD2 -0.05 -0.05 0.05 -0.04 3.22 3.12 3hmeB1 ARG 101 HD3 -0.06 -0.01 0.04 -0.04 3.22 3.15 3hmeB1 PRO 102 HA -1.57 0.11 0.27 -0.51 4.44 2.74 3hmeB1 PRO 102 HB2 -0.29 0.00 -0.05 -0.04 2.28 1.90 3hmeB1 PRO 102 HB3 -0.65 0.04 0.09 -0.04 2.02 1.46 3hmeB1 PRO 102 HG2 -0.21 0.03 0.08 -0.04 2.03 1.89 3hmeB1 PRO 102 HG3 -0.42 0.13 0.11 -0.04 2.03 1.81 3hmeB1 PRO 102 HD2 -0.17 0.05 0.18 -0.04 3.68 3.70 3hmeB1 PRO 102 HD3 -0.17 0.21 0.25 -0.04 3.65 3.89 3hmeB1 ASP 103 H -0.13 0.06 -0.30 -0.55 8.40 7.48 3hmeB1 ASP 103 HA -0.06 0.25 0.92 -0.75 4.63 4.99 3hmeB1 ASP 103 HB2 -0.03 0.01 0.15 -0.04 2.71 2.79 3hmeB1 ASP 103 HB3 -0.06 0.01 0.04 -0.04 2.70 2.65 3hmeB1 THR 104 H -0.00 0.45 -0.18 -0.55 8.28 8.00 3hmeB1 THR 104 HA 0.01 0.15 0.68 -0.75 4.39 4.48 3hmeB1 THR 104 HB 0.23 -0.13 0.16 -0.04 4.32 4.55 3hmeB1 THR 104 HG23 0.06 0.01 0.06 -0.04 1.22 1.32 3hmeB1 VAL 105 H -0.16 0.20 0.18 -0.55 8.24 7.91 3hmeB1 VAL 105 HA -0.06 0.15 0.45 -0.75 4.13 3.91 3hmeB1 VAL 105 HB -0.74 -0.01 0.12 -0.04 2.12 1.45 3hmeB1 VAL 105 HG13 -0.18 0.01 -0.05 -0.04 0.97 0.71 3hmeB1 VAL 105 HG23 -0.14 0.03 0.08 -0.04 0.95 0.88 3hmeB1 TYR 106 H -0.04 0.06 -0.23 -0.55 8.29 7.52 3hmeB1 TYR 106 HA 0.03 0.08 0.26 -0.75 4.56 4.18 3hmeB1 TYR 106 HB2 0.09 0.03 0.06 -0.04 3.06 3.21 3hmeB1 TYR 106 HB3 0.15 0.06 0.02 -0.04 2.98 3.17 3hmeB1 TYR 106 HD2 -0.29 -0.03 0.04 -0.04 7.15 6.84 3hmeB1 TYR 106 HE2 -0.39 0.03 0.04 -0.04 6.85 6.49 3hmeB1 TYR 107 H 0.33 0.08 -0.22 -0.55 8.29 7.93 3hmeB1 TYR 107 HA 0.13 0.08 0.24 -0.75 4.56 4.26 3hmeB1 TYR 107 HB2 0.08 0.12 -0.15 -0.04 3.06 3.07 3hmeB1 TYR 107 HB3 0.06 0.11 -0.01 -0.04 2.98 3.11 3hmeB1 TYR 107 HD2 0.04 0.19 -0.20 -0.04 7.15 7.14 3hmeB1 TYR 107 HE2 0.01 0.09 0.03 -0.04 6.85 6.94 3hmeB1 LYS 108 H 0.24 0.35 -0.34 -0.55 8.42 8.12 3hmeB1 LYS 108 HA 0.23 0.05 0.30 -0.75 4.32 4.14 3hmeB1 LYS 108 HB2 0.11 0.03 0.07 -0.04 1.87 2.03 3hmeB1 LYS 108 HB3 0.11 -0.04 -0.02 -0.04 1.79 1.80 3hmeB1 LYS 108 HG2 0.18 -0.03 0.03 -0.04 1.46 1.60 3hmeB1 LYS 108 HG3 0.16 0.21 0.00 -0.04 1.46 1.79 3hmeB1 LYS 108 HD2 0.04 -0.05 -0.08 -0.04 1.69 1.56 3hmeB1 LYS 108 HD3 0.06 -0.06 -0.01 -0.04 1.68 1.62 3hmeB1 LYS 108 HE2 0.01 0.08 0.07 -0.04 2.99 3.11 3hmeB1 LYS 108 HE3 0.01 0.08 -0.21 -0.04 2.99 2.84 3hmeB1 LEU 109 H 0.18 0.51 -0.20 -0.55 8.37 8.31 3hmeB1 LEU 109 HA 0.16 0.07 0.66 -0.75 4.35 4.49 3hmeB1 LEU 109 HB2 0.23 0.04 0.14 -0.04 1.64 2.00 3hmeB1 LEU 109 HB3 0.41 0.03 0.11 -0.04 1.64 2.16 3hmeB1 LEU 109 HG 0.46 -0.05 -0.17 -0.04 1.64 1.84 3hmeB1 LEU 109 HD13 0.16 0.05 0.10 -0.04 0.93 1.20 3hmeB1 LEU 109 HD23 0.27 -0.02 0.02 -0.04 0.89 1.11 3hmeB1 ALA 110 H 0.21 0.53 -0.21 -0.55 8.40 8.38 3hmeB1 ALA 110 HA -0.16 -0.03 0.40 -0.75 4.34 3.80 3hmeB1 ALA 110 HB3 -0.23 0.03 0.12 -0.04 1.41 1.29 3hmeB1 LYS 111 H -0.11 0.60 -0.10 -0.55 8.42 8.25 3hmeB1 LYS 111 HA -0.11 0.01 0.46 -0.75 4.32 3.93 3hmeB1 LYS 111 HB2 -0.20 0.09 0.12 -0.04 1.87 1.84 3hmeB1 LYS 111 HB3 0.04 0.11 0.13 -0.04 1.79 2.03 3hmeB1 LYS 111 HG2 0.12 -0.03 -0.13 -0.04 1.46 1.38 3hmeB1 LYS 111 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 3hmeB1 LYS 111 HD2 0.14 0.01 -0.01 -0.04 1.69 1.80 3hmeB1 LYS 111 HD3 0.14 0.02 -0.00 -0.04 1.68 1.80 3hmeB1 LYS 111 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.03 3hmeB1 LYS 111 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.93 3hmeB1 LYS 112 H 0.08 0.50 -0.19 -0.55 8.42 8.25 3hmeB1 LYS 112 HA 0.12 -0.00 0.34 -0.75 4.32 4.02 3hmeB1 LYS 112 HB2 0.09 0.04 0.16 -0.04 1.87 2.12 3hmeB1 LYS 112 HB3 0.11 0.10 0.21 -0.04 1.79 2.17 3hmeB1 LYS 112 HG2 0.10 -0.02 -0.20 -0.04 1.46 1.30 3hmeB1 LYS 112 HG3 0.08 -0.06 0.06 -0.04 1.46 1.51 3hmeB1 LYS 112 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 3hmeB1 LYS 112 HD3 0.08 0.03 0.03 -0.04 1.68 1.78 3hmeB1 LYS 112 HE2 0.07 0.04 0.01 -0.04 2.99 3.08 3hmeB1 LYS 112 HE3 0.07 -0.04 -0.00 -0.04 2.99 2.97 3hmeB1 ILE 113 H 0.11 0.63 -0.09 -0.55 8.25 8.36 3hmeB1 ILE 113 HA 0.18 0.05 0.66 -0.75 4.18 4.31 3hmeB1 ILE 113 HB 0.30 -0.05 0.09 -0.04 1.89 2.20 3hmeB1 ILE 113 HG12 0.08 0.11 0.09 -0.04 1.49 1.74 3hmeB1 ILE 113 HG13 0.25 -0.02 -0.28 -0.04 1.21 1.13 3hmeB1 ILE 113 HG23 0.23 0.10 0.01 -0.04 0.93 1.22 3hmeB1 ILE 113 HD13 0.37 -0.02 -0.10 -0.04 0.88 1.09 3hmeB1 LEU 114 H -0.04 0.72 -0.07 -0.55 8.37 8.43 3hmeB1 LEU 114 HA -0.03 -0.02 0.51 -0.75 4.35 4.06 3hmeB1 LEU 114 HB2 -0.36 0.03 0.12 -0.04 1.64 1.39 3hmeB1 LEU 114 HB3 -0.32 0.15 0.14 -0.04 1.64 1.57 3hmeB1 LEU 114 HG -0.61 -0.03 -0.30 -0.04 1.64 0.66 3hmeB1 LEU 114 HD13 -0.44 -0.02 0.01 -0.04 0.93 0.44 3hmeB1 LEU 114 HD23 -0.45 -0.00 -0.06 -0.04 0.89 0.33 3hmeB1 HIS 115 H 0.08 0.44 -0.28 -0.55 8.41 8.10 3hmeB1 HIS 115 HA 0.07 0.04 0.37 -0.75 4.63 4.36 3hmeB1 HIS 115 HB2 0.03 0.12 0.13 -0.04 3.26 3.51 3hmeB1 HIS 115 HB3 0.04 -0.04 0.03 -0.04 3.20 3.18 3hmeB1 HIS 115 HD2 -0.04 0.22 0.05 -0.04 6.97 7.15 3hmeB1 HIS 115 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.57 3hmeB1 ALA 116 H 0.18 0.48 -0.06 -0.55 8.40 8.45 3hmeB1 ALA 116 HA 0.11 0.01 0.47 -0.75 4.34 4.18 3hmeB1 ALA 116 HB3 0.11 0.02 0.17 -0.04 1.41 1.67 3hmeB1 GLY 117 H 0.23 0.78 -0.08 -0.55 8.43 8.81 3hmeB1 GLY 117 HA2 -0.08 -0.02 0.35 -0.51 4.01 3.75 3hmeB1 GLY 117 HA3 0.06 0.10 0.28 -0.51 4.01 3.93 3hmeB1 PHE 118 H 0.41 0.60 -0.22 -0.55 8.34 8.58 3hmeB1 PHE 118 HA -0.01 0.02 0.49 -0.75 4.62 4.37 3hmeB1 PHE 118 HB2 0.01 0.19 0.09 -0.04 3.15 3.40 3hmeB1 PHE 118 HB3 0.02 -0.07 -0.07 -0.04 3.06 2.89 3hmeB1 PHE 118 HD2 0.06 0.06 0.01 -0.04 7.28 7.36 3hmeB1 PHE 118 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.28 3hmeB1 PHE 118 HZ -0.03 -0.00 -0.08 -0.04 7.32 7.16 3hmeB1 LYS 119 H 0.13 0.44 -0.35 -0.55 8.42 8.09 3hmeB1 LYS 119 HA 0.07 0.00 0.77 -0.75 4.32 4.40 3hmeB1 LYS 119 HB2 0.08 0.18 0.24 -0.04 1.87 2.33 3hmeB1 LYS 119 HB3 0.05 -0.07 0.05 -0.04 1.79 1.78 3hmeB1 LYS 119 HG2 0.08 -0.09 0.05 -0.04 1.46 1.46 3hmeB1 LYS 119 HG3 0.13 0.11 0.04 -0.04 1.46 1.70 3hmeB1 LYS 119 HD2 0.09 0.04 -0.04 -0.04 1.69 1.74 3hmeB1 LYS 119 HD3 0.06 -0.05 0.01 -0.04 1.68 1.66 3hmeB1 LYS 119 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.95 3hmeB1 LYS 119 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.97 3hmeB1 MET 120 H 0.01 0.62 0.06 -0.55 8.47 8.61 3hmeB1 MET 120 HA 0.01 -0.00 0.45 -0.75 4.52 4.22 3hmeB1 MET 120 HB2 -0.02 0.04 0.11 -0.04 2.15 2.24 3hmeB1 MET 120 HB3 -0.14 0.18 0.09 -0.04 2.03 2.12 3hmeB1 MET 120 HG2 0.05 -0.03 -0.13 -0.04 2.63 2.47 3hmeB1 MET 120 HG3 0.07 -0.03 0.03 -0.04 2.56 2.59 3hmeB1 MET 120 HE3 -0.25 0.02 -0.02 -0.04 2.10 1.80 3hmeB1 MET 121 H -0.19 0.35 -0.42 -0.55 8.47 7.66 3hmeB1 MET 121 HA -0.30 0.16 0.81 -0.75 4.52 4.45 3hmeB1 MET 121 HB2 -0.49 0.05 0.07 -0.04 2.15 1.73 3hmeB1 MET 121 HB3 -0.48 -0.11 0.12 -0.04 2.03 1.52 3hmeB1 MET 121 HG2 -1.81 -0.00 -0.11 -0.04 2.63 0.67 3hmeB1 MET 121 HG3 -0.63 0.07 -0.16 -0.04 2.56 1.79 3hmeB1 MET 121 HE3 -0.48 0.01 -0.12 -0.04 2.10 1.47 3hmeB1 SER 122 H -0.05 0.41 -0.47 -0.55 8.46 7.80 3hmeB1 SER 122 HA -0.01 0.15 0.41 -0.75 4.49 4.28 3hmeB1 SER 122 HB2 0.03 -0.11 0.16 -0.04 3.95 3.99 3hmeB1 SER 122 HB3 0.03 0.26 0.26 -0.04 3.93 4.43 3hmeB1 LYS 123 H 0.02 0.20 0.20 -0.55 8.42 8.28 3hmeB1 LYS 123 HA 0.00 0.08 0.46 -0.75 4.32 4.11 3hmeB1 GLU 124 H 0.02 0.11 -0.21 -0.55 8.60 7.98 3hmeB1 GLU 124 HA 0.02 0.09 0.32 -0.75 4.29 3.96 3hmeB1 GLU 124 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 3hmeB1 GLU 124 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 3hmeB1 ARG 125 H 0.02 0.18 -0.19 -0.55 8.46 7.91 3hmeB1 ARG 125 HA 0.03 0.05 0.50 -0.75 4.34 4.16 3hmeB1 ARG 125 HB2 0.02 0.10 0.03 -0.04 1.90 2.01 3hmeB1 ARG 125 HB3 0.06 0.02 0.07 -0.04 1.80 1.90 3hmeB1 ARG 125 HG2 0.03 -0.04 0.03 -0.04 1.67 1.64 3hmeB1 ARG 125 HG3 0.02 -0.07 0.04 -0.04 1.67 1.62 3hmeB1 ARG 125 HD2 0.04 0.22 0.09 -0.04 3.22 3.53 3hmeB1 ARG 125 HD3 0.05 -0.04 0.05 -0.04 3.22 3.24 3hmeB1 LEU 126 H 0.02 0.47 -0.34 -0.55 8.37 7.97 3hmeB1 LEU 126 HA 0.06 0.08 0.69 -0.75 4.35 4.42 3hmeB1 LEU 126 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 3hmeB1 LEU 126 HB3 0.03 -0.07 0.00 -0.04 1.64 1.56 3hmeB1 LEU 126 HG 0.05 0.03 -0.15 -0.04 1.64 1.53 3hmeB1 LEU 126 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.69 3hmeB1 LEU 126 HD23 0.14 -0.03 -0.00 -0.04 0.89 0.96 3hmeB1 LEU 127 H 0.02 0.44 -0.09 -0.55 8.37 8.19 3hmeB1 LEU 127 HA 0.01 0.05 0.62 -0.75 4.35 4.28 3hmeB1 LEU 127 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 3hmeB1 LEU 127 HB3 0.01 -0.02 0.01 -0.04 1.64 1.59 3hmeB1 LEU 127 HG 0.01 0.14 0.07 -0.04 1.64 1.83 3hmeB1 LEU 127 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.84 3hmeB1 LEU 127 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3hmeB1 ALA 128 H 0.02 0.42 -0.17 -0.55 8.40 8.12 3hmeB1 ALA 128 HA 0.01 0.04 0.43 -0.75 4.34 4.06 3hmeB1 ALA 128 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 3hmeB1 LEU 129 H 0.02 0.40 -0.20 -0.55 8.37 8.04 3hmeB1 LEU 129 HA -0.01 0.03 0.44 -0.75 4.35 4.05 3hmeB1 LEU 129 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 3hmeB1 LEU 129 HB3 0.03 0.05 0.16 -0.04 1.64 1.83 3hmeB1 LEU 129 HG -0.02 -0.01 -0.21 -0.04 1.64 1.36 3hmeB1 LEU 129 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.85 3hmeB1 LEU 129 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3hmeB1 LYS 130 H 0.01 0.47 -0.28 -0.55 8.42 8.06 3hmeB1 LYS 130 HA -0.00 -0.01 0.46 -0.75 4.32 4.01 3hmeB1 LYS 130 HB2 0.01 0.10 0.19 -0.04 1.87 2.13 3hmeB1 LYS 130 HB3 0.00 -0.02 -0.06 -0.04 1.79 1.68 3hmeB1 LYS 130 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 3hmeB1 LYS 130 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 3hmeB1 LYS 130 HD2 0.01 -0.09 -0.06 -0.04 1.69 1.51 3hmeB1 LYS 130 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 3hmeB1 LYS 130 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3hmeB1 LYS 130 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3hmeB1 ARG 131 H 0.00 0.47 -0.22 -0.55 8.46 8.15 3hmeB1 ARG 131 HA -0.00 0.06 0.56 -0.75 4.34 4.21 3hmeB1 ARG 131 HB2 -0.00 0.16 0.24 -0.04 1.90 2.26 3hmeB1 ARG 131 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.72 3hmeB1 ARG 131 HG2 0.00 -0.02 0.06 -0.04 1.67 1.66 3hmeB1 ARG 131 HG3 0.00 0.07 0.05 -0.04 1.67 1.74 3hmeB1 ARG 131 HD2 0.00 -0.01 0.02 -0.04 3.22 3.20 3hmeB1 ARG 131 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 3hmeB1 SER 132 H -0.01 0.46 -0.07 -0.55 8.46 8.29 3hmeB1 SER 132 HA -0.01 0.01 0.31 -0.75 4.49 4.05 3hmeB1 SER 132 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 3hmeB1 SER 132 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.96 3hmeB1 MET 133 H -0.02 0.46 -0.25 -0.55 8.47 8.11 3hmeB1 MET 133 HA -0.02 0.02 0.59 -0.75 4.52 4.35 3hmeB1 SER 134 H -0.01 0.57 -0.57 -0.55 8.46 7.90 3hmeB1 SER 134 HA -0.01 0.09 0.18 -0.75 4.49 4.00 3hmeB1 SER 134 HB2 -0.01 0.12 -0.30 -0.04 3.95 3.72 3hmeB1 SER 134 HB3 -0.01 -0.08 0.01 -0.04 3.93 3.81