============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 13 0.840 -10.795 2.412 -5.423 -99.200 -91.000 TRP 25 1.040 -3.539 0.920 7.799 -99.200 -91.000 TRP6 25 1.020 -3.756 -1.429 7.921 -99.200 -91.000 PHE 28 1.000 -7.091 -4.509 -1.813 -99.200 -91.000 TYR 30 0.840 -1.011 -14.390 -3.455 -99.200 -91.000 TYR 44 0.840 2.045 2.967 7.876 -99.200 -91.000 HIS 46 0.900 -3.215 -3.234 14.374 -99.200 -91.000 PHE 47 1.000 0.928 -0.498 5.371 -99.200 -91.000 PHE 58 1.000 0.458 -7.591 -4.703 -99.200 -91.000 PHE 60 1.000 -5.129 0.741 -1.259 -99.200 -91.000 PHE 63 1.000 -0.570 8.322 4.108 -99.200 -91.000 PHE 75 1.000 -7.450 6.440 -2.719 -99.200 -91.000 TRP 80 1.040 6.089 -6.113 3.397 -99.200 -91.000 TRP6 80 1.020 8.112 -5.002 3.881 -99.200 -91.000 PHE 107 1.000 -1.691 3.252 -9.446 -99.200 -91.000 PHE 111 1.000 5.872 4.306 -2.440 -99.200 -91.000 PHE 123 1.000 11.339 6.106 1.812 -99.200 -91.000 TYR 136 0.840 11.188 25.619 -9.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tmwA16 ALA 2 HA -0.01 -0.08 0.20 -0.75 4.34 3.70 1tmwA16 ALA 2 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 1tmwA16 THR 3 H -0.02 0.16 0.11 -0.55 8.28 7.97 1tmwA16 THR 3 HA -0.01 0.28 0.86 -0.75 4.39 4.77 1tmwA16 THR 3 HB -0.12 0.07 -0.17 -0.04 4.32 4.05 1tmwA16 THR 3 HG23 -0.12 -0.02 -0.08 -0.04 1.22 0.96 1tmwA16 LYS 4 H 0.01 0.67 0.22 -0.55 8.42 8.77 1tmwA16 LYS 4 HA 0.01 0.22 0.92 -0.75 4.32 4.71 1tmwA16 LYS 4 HB2 0.02 0.07 0.12 -0.04 1.87 2.04 1tmwA16 LYS 4 HB3 0.02 -0.09 0.17 -0.04 1.79 1.85 1tmwA16 LYS 4 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1tmwA16 LYS 4 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 1tmwA16 LYS 4 HD2 0.00 -0.05 -0.58 -0.04 1.69 1.02 1tmwA16 LYS 4 HD3 0.01 0.15 -0.07 -0.04 1.68 1.73 1tmwA16 LYS 4 HE2 0.01 0.03 -0.09 -0.04 2.99 2.90 1tmwA16 LYS 4 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1tmwA16 ILE 5 H 0.03 0.26 0.19 -0.55 8.25 8.18 1tmwA16 ILE 5 HA 0.07 -0.01 1.03 -0.75 4.18 4.52 1tmwA16 ILE 5 HB 0.08 0.04 -0.18 -0.04 1.89 1.78 1tmwA16 ILE 5 HG12 0.11 -0.01 -0.34 -0.04 1.49 1.20 1tmwA16 ILE 5 HG13 0.12 -0.01 -0.06 -0.04 1.21 1.22 1tmwA16 ILE 5 HG23 0.05 0.01 -0.00 -0.04 0.93 0.94 1tmwA16 ILE 5 HD13 0.18 0.01 -0.24 -0.04 0.88 0.80 1tmwA16 ASP 6 H 0.05 0.68 0.24 -0.55 8.40 8.82 1tmwA16 ASP 6 HA 0.02 0.09 0.72 -0.75 4.63 4.70 1tmwA16 ASP 6 HB2 0.00 0.21 0.38 -0.04 2.71 3.26 1tmwA16 ASP 6 HB3 0.00 -0.21 0.15 -0.04 2.70 2.61 1tmwA16 LYS 7 H 0.03 0.35 0.25 -0.55 8.42 8.49 1tmwA16 LYS 7 HA 0.06 0.11 0.35 -0.75 4.32 4.09 1tmwA16 LYS 7 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 1tmwA16 LYS 7 HB3 0.02 0.06 0.03 -0.04 1.79 1.87 1tmwA16 LYS 7 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 1tmwA16 LYS 7 HG3 0.03 0.09 0.11 -0.04 1.46 1.65 1tmwA16 LYS 7 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1tmwA16 LYS 7 HD3 0.01 0.04 0.04 -0.04 1.68 1.72 1tmwA16 LYS 7 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 1tmwA16 LYS 7 HE3 0.01 -0.04 0.11 -0.04 2.99 3.04 1tmwA16 GLU 8 H 0.02 0.10 -0.07 -0.55 8.60 8.09 1tmwA16 GLU 8 HA 0.02 0.12 0.39 -0.75 4.29 4.07 1tmwA16 GLU 8 HB2 0.01 -0.06 0.11 -0.04 2.09 2.10 1tmwA16 GLU 8 HB3 0.01 0.08 -0.02 -0.04 1.99 2.01 1tmwA16 GLU 8 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 1tmwA16 GLU 8 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1tmwA16 ALA 9 H 0.01 0.04 -0.23 -0.55 8.40 7.68 1tmwA16 ALA 9 HA -0.00 0.10 0.48 -0.75 4.34 4.17 1tmwA16 ALA 9 HB3 -0.05 0.03 0.14 -0.04 1.41 1.49 1tmwA16 CYS 10 H 0.02 0.66 0.04 -0.55 8.50 8.67 1tmwA16 CYS 10 HA 0.05 -0.00 0.36 -0.75 4.58 4.24 1tmwA16 CYS 10 HB2 0.14 0.05 0.09 -0.04 2.97 3.21 1tmwA16 CYS 10 HB3 0.35 0.03 -0.08 -0.04 2.97 3.22 1tmwA16 ARG 11 H 0.09 0.61 -0.24 -0.55 8.46 8.37 1tmwA16 ARG 11 HA 0.13 0.05 0.45 -0.75 4.34 4.22 1tmwA16 ARG 11 HB2 0.04 0.06 0.13 -0.04 1.90 2.09 1tmwA16 ARG 11 HB3 0.05 0.03 0.13 -0.04 1.80 1.97 1tmwA16 ARG 11 HG2 0.03 -0.03 -0.12 -0.04 1.67 1.51 1tmwA16 ARG 11 HG3 -0.02 0.00 0.05 -0.04 1.67 1.66 1tmwA16 ARG 11 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1tmwA16 ARG 11 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1tmwA16 ALA 12 H 0.07 0.47 -0.13 -0.55 8.40 8.26 1tmwA16 ALA 12 HA 0.07 -0.01 0.38 -0.75 4.34 4.03 1tmwA16 ALA 12 HB3 0.03 0.06 0.15 -0.04 1.41 1.61 1tmwA16 ALA 13 H 0.12 0.56 -0.24 -0.55 8.40 8.30 1tmwA16 ALA 13 HA 0.10 0.02 0.39 -0.75 4.34 4.10 1tmwA16 ALA 13 HB3 0.21 0.02 0.03 -0.04 1.41 1.63 1tmwA16 TYR 14 H 0.34 0.43 -0.25 -0.55 8.29 8.27 1tmwA16 TYR 14 HA 0.23 0.00 0.36 -0.75 4.56 4.40 1tmwA16 TYR 14 HB2 0.13 0.12 0.18 -0.04 3.06 3.44 1tmwA16 TYR 14 HB3 0.08 0.03 0.20 -0.04 2.98 3.24 1tmwA16 TYR 14 HD2 -0.00 0.00 -0.22 -0.04 7.15 6.89 1tmwA16 TYR 14 HE2 -0.16 -0.02 -0.05 -0.04 6.85 6.59 1tmwA16 ASN 15 H 0.27 0.51 -0.02 -0.55 8.53 8.73 1tmwA16 ASN 15 HA 0.24 0.03 0.41 -0.75 4.76 4.68 1tmwA16 ASN 15 HB2 0.10 -0.04 0.03 -0.04 2.88 2.93 1tmwA16 ASN 15 HB3 0.13 -0.02 0.09 -0.04 2.79 2.94 1tmwA16 ASN 15 HD21 0.08 -0.05 -0.02 -0.04 7.03 7.00 1tmwA16 ASN 15 HD22 0.07 -0.12 -0.10 -0.04 7.74 7.55 1tmwA16 LEU 16 H 0.13 0.33 -0.47 -0.55 8.37 7.81 1tmwA16 LEU 16 HA 0.05 -0.03 0.40 -0.75 4.35 4.02 1tmwA16 LEU 16 HB2 0.06 0.22 0.16 -0.04 1.64 2.03 1tmwA16 LEU 16 HB3 0.05 0.09 0.09 -0.04 1.64 1.83 1tmwA16 LEU 16 HG 0.01 -0.05 0.04 -0.04 1.64 1.60 1tmwA16 LEU 16 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1tmwA16 LEU 16 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.63 1tmwA16 VAL 17 H 0.11 0.56 -0.16 -0.55 8.24 8.20 1tmwA16 VAL 17 HA 0.00 0.06 0.31 -0.75 4.13 3.75 1tmwA16 VAL 17 HB 0.18 0.09 0.04 -0.04 2.12 2.39 1tmwA16 VAL 17 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.79 1tmwA16 VAL 17 HG23 0.03 -0.05 -0.14 -0.04 0.95 0.75 1tmwA16 ARG 18 H 0.15 0.30 -0.31 -0.55 8.46 8.05 1tmwA16 ARG 18 HA 0.18 -0.01 0.32 -0.75 4.34 4.08 1tmwA16 ARG 18 HB2 0.16 0.15 0.12 -0.04 1.90 2.29 1tmwA16 ARG 18 HB3 0.18 -0.09 0.02 -0.04 1.80 1.87 1tmwA16 ARG 18 HG2 0.25 0.11 0.04 -0.04 1.67 2.03 1tmwA16 ARG 18 HG3 0.34 -0.10 -0.08 -0.04 1.67 1.79 1tmwA16 ARG 18 HD2 0.37 -0.02 -0.01 -0.04 3.22 3.52 1tmwA16 ARG 18 HD3 0.37 -0.01 -0.05 -0.04 3.22 3.49 1tmwA16 ASP 19 H 0.07 0.36 -0.40 -0.55 8.40 7.88 1tmwA16 ASP 19 HA 0.04 -0.03 0.52 -0.75 4.63 4.40 1tmwA16 ASP 19 HB2 0.04 0.11 0.12 -0.04 2.71 2.94 1tmwA16 ASP 19 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 1tmwA16 ASP 20 H 0.01 0.15 0.15 -0.55 8.40 8.16 1tmwA16 ASP 20 HA -0.02 0.25 0.77 -0.75 4.63 4.88 1tmwA16 ASP 20 HB2 -0.00 0.10 0.13 -0.04 2.71 2.90 1tmwA16 ASP 20 HB3 -0.00 -0.06 0.23 -0.04 2.70 2.83 1tmwA16 GLY 21 H -0.01 0.28 -0.56 -0.55 8.43 7.60 1tmwA16 GLY 21 HA2 -0.01 0.19 0.81 -0.51 4.01 4.48 1tmwA16 GLY 21 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 1tmwA16 SER 22 H -0.02 0.17 -0.01 -0.55 8.46 8.05 1tmwA16 SER 22 HA -0.03 0.21 0.76 -0.75 4.49 4.68 1tmwA16 SER 22 HB2 -0.02 0.05 -0.04 -0.04 3.95 3.90 1tmwA16 SER 22 HB3 -0.04 0.02 0.13 -0.04 3.93 4.00 1tmwA16 ALA 23 H -0.03 0.12 -0.08 -0.55 8.40 7.86 1tmwA16 ALA 23 HA -0.04 0.03 0.25 -0.75 4.34 3.83 1tmwA16 ALA 23 HB3 -0.05 -0.00 0.02 -0.04 1.41 1.34 1tmwA16 VAL 24 H -0.07 0.04 -0.44 -0.55 8.24 7.22 1tmwA16 VAL 24 HA -0.24 0.03 0.63 -0.75 4.13 3.80 1tmwA16 VAL 24 HB -0.13 0.10 -0.19 -0.04 2.12 1.86 1tmwA16 VAL 24 HG13 -0.05 -0.03 -0.03 -0.04 0.97 0.82 1tmwA16 VAL 24 HG23 -0.20 -0.03 -0.24 -0.04 0.95 0.45 1tmwA16 ILE 25 H -0.28 0.25 -0.00 -0.55 8.25 7.66 1tmwA16 ILE 25 HA -0.10 0.33 1.00 -0.75 4.18 4.65 1tmwA16 ILE 25 HB -0.07 0.00 0.11 -0.04 1.89 1.89 1tmwA16 ILE 25 HG12 0.10 0.02 0.16 -0.04 1.49 1.74 1tmwA16 ILE 25 HG13 0.02 0.12 0.26 -0.04 1.21 1.57 1tmwA16 ILE 25 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1tmwA16 ILE 25 HD13 0.38 -0.03 -0.12 -0.04 0.88 1.07 1tmwA16 TRP 26 H -0.42 0.24 0.31 -0.55 7.97 7.56 1tmwA16 TRP 26 HA -0.24 0.30 1.11 -0.75 4.62 5.03 1tmwA16 TRP 26 HB2 0.20 0.10 0.11 -0.04 3.23 3.59 1tmwA16 TRP 26 HB3 0.07 -0.07 -0.06 -0.04 3.23 3.13 1tmwA16 TRP 26 HD1 0.18 -0.03 -0.23 -0.04 7.22 7.09 1tmwA16 TRP 26 HE1 0.08 0.38 -0.38 -0.04 10.20 10.23 1tmwA16 TRP 26 HE3 -0.13 0.08 -0.60 -0.04 7.59 6.90 1tmwA16 TRP 26 HZ2 0.11 -0.07 -0.12 -0.04 7.44 7.32 1tmwA16 TRP 26 HZ3 -0.17 -0.01 -0.16 -0.04 7.13 6.74 1tmwA16 TRP 26 HH2 -0.07 -0.02 -0.21 -0.04 7.19 6.85 1tmwA16 VAL 27 H 0.03 0.44 0.36 -0.55 8.24 8.52 1tmwA16 VAL 27 HA 0.08 0.58 0.98 -0.75 4.13 5.01 1tmwA16 VAL 27 HB 0.23 -0.06 -0.01 -0.04 2.12 2.24 1tmwA16 VAL 27 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.77 1tmwA16 VAL 27 HG23 -0.15 -0.01 -0.05 -0.04 0.95 0.70 1tmwA16 THR 28 H 0.27 0.48 -0.12 -0.55 8.28 8.36 1tmwA16 THR 28 HA 0.13 0.16 0.90 -0.75 4.39 4.82 1tmwA16 THR 28 HB -0.02 0.04 -0.08 -0.04 4.32 4.21 1tmwA16 THR 28 HG23 -0.34 0.01 -0.16 -0.04 1.22 0.69 1tmwA16 PHE 29 H 0.48 0.43 0.07 -0.55 8.34 8.77 1tmwA16 PHE 29 HA 0.10 0.04 0.54 -0.75 4.62 4.55 1tmwA16 PHE 29 HB2 0.27 0.45 0.29 -0.04 3.15 4.11 1tmwA16 PHE 29 HB3 0.20 -0.08 -0.06 -0.04 3.06 3.08 1tmwA16 PHE 29 HD2 0.21 -0.09 -0.20 -0.04 7.28 7.16 1tmwA16 PHE 29 HE2 0.20 0.01 -0.08 -0.04 7.38 7.46 1tmwA16 PHE 29 HZ 0.24 0.13 -0.01 -0.04 7.32 7.63 1tmwA16 LYS 30 H -0.00 0.63 0.32 -0.55 8.42 8.82 1tmwA16 LYS 30 HA -0.09 0.09 0.97 -0.75 4.32 4.54 1tmwA16 LYS 30 HB2 -0.08 0.02 0.03 -0.04 1.87 1.80 1tmwA16 LYS 30 HB3 -0.15 0.04 0.03 -0.04 1.79 1.67 1tmwA16 LYS 30 HG2 -0.07 -0.00 -0.19 -0.04 1.46 1.16 1tmwA16 LYS 30 HG3 -0.00 -0.10 -0.83 -0.04 1.46 0.49 1tmwA16 LYS 30 HD2 -0.03 -0.07 -0.08 -0.04 1.69 1.46 1tmwA16 LYS 30 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 1tmwA16 LYS 30 HE2 -0.09 0.03 -0.04 -0.04 2.99 2.85 1tmwA16 LYS 30 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.82 1tmwA16 TYR 31 H -0.09 0.18 0.15 -0.55 8.29 7.98 1tmwA16 TYR 31 HA -0.02 0.18 1.01 -0.75 4.56 4.98 1tmwA16 TYR 31 HB2 0.01 -0.00 -0.47 -0.04 3.06 2.56 1tmwA16 TYR 31 HB3 0.02 -0.07 -0.10 -0.04 2.98 2.79 1tmwA16 TYR 31 HD2 -0.07 -0.02 -0.21 -0.04 7.15 6.80 1tmwA16 TYR 31 HE2 -0.05 0.04 -0.08 -0.04 6.85 6.72 1tmwA16 ASP 32 H 0.04 0.42 0.31 -0.55 8.40 8.63 1tmwA16 ASP 32 HA -0.09 0.13 0.86 -0.75 4.63 4.76 1tmwA16 ASP 32 HB2 -0.03 0.07 0.12 -0.04 2.71 2.83 1tmwA16 ASP 32 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.68 1tmwA16 GLY 33 H -0.01 0.20 0.12 -0.55 8.43 8.18 1tmwA16 GLY 33 HA2 0.03 0.04 0.41 -0.51 4.01 3.98 1tmwA16 GLY 33 HA3 0.03 0.07 0.52 -0.51 4.01 4.12 1tmwA16 SER 34 H 0.07 0.36 0.26 -0.55 8.46 8.61 1tmwA16 SER 34 HA 0.10 0.16 0.56 -0.75 4.49 4.56 1tmwA16 SER 34 HB2 0.03 -0.09 0.12 -0.04 3.95 3.98 1tmwA16 SER 34 HB3 0.03 0.41 0.31 -0.04 3.93 4.65 1tmwA16 THR 35 H 0.13 0.31 -0.05 -0.55 8.28 8.12 1tmwA16 THR 35 HA 0.06 0.23 0.71 -0.75 4.39 4.64 1tmwA16 THR 35 HB 0.04 0.06 -0.20 -0.04 4.32 4.18 1tmwA16 THR 35 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 1tmwA16 ILE 36 H 0.08 0.55 0.36 -0.55 8.25 8.70 1tmwA16 ILE 36 HA 0.18 0.06 0.61 -0.75 4.18 4.27 1tmwA16 ILE 36 HB 0.14 -0.14 0.14 -0.04 1.89 1.99 1tmwA16 ILE 36 HG12 0.20 -0.00 -0.08 -0.04 1.49 1.56 1tmwA16 ILE 36 HG13 0.09 0.04 -0.05 -0.04 1.21 1.25 1tmwA16 ILE 36 HG23 0.28 -0.00 -0.21 -0.04 0.93 0.96 1tmwA16 ILE 36 HD13 0.11 0.01 -0.18 -0.04 0.88 0.78 1tmwA16 VAL 37 H 0.02 0.39 0.03 -0.55 8.24 8.14 1tmwA16 VAL 37 HA -0.14 0.04 0.66 -0.75 4.13 3.94 1tmwA16 VAL 37 HB -0.03 -0.04 -0.16 -0.04 2.12 1.86 1tmwA16 VAL 37 HG13 -0.04 0.04 0.09 -0.04 0.97 1.02 1tmwA16 VAL 37 HG23 -0.09 0.03 0.03 -0.04 0.95 0.88 1tmwA16 PRO 38 HA -0.94 -0.04 0.28 -0.51 4.44 3.23 1tmwA16 PRO 38 HB2 -0.21 0.06 -0.08 -0.04 2.28 2.01 1tmwA16 PRO 38 HB3 -0.37 0.04 0.01 -0.04 2.02 1.65 1tmwA16 PRO 38 HG2 -0.20 0.22 -0.23 -0.04 2.03 1.78 1tmwA16 PRO 38 HG3 -1.04 0.04 -0.04 -0.04 2.03 0.95 1tmwA16 PRO 38 HD2 -0.22 0.08 0.06 -0.04 3.68 3.56 1tmwA16 PRO 38 HD3 -0.35 0.07 0.04 -0.04 3.65 3.37 1tmwA16 GLY 39 H 0.02 -0.04 -0.14 -0.55 8.43 7.71 1tmwA16 GLY 39 HA2 -0.04 0.18 0.89 -0.51 4.01 4.53 1tmwA16 GLY 39 HA3 0.01 0.10 0.52 -0.51 4.01 4.13 1tmwA16 GLU 40 H 0.04 0.13 0.17 -0.55 8.60 8.39 1tmwA16 GLU 40 HA -0.03 0.02 0.36 -0.75 4.29 3.88 1tmwA16 GLU 40 HB2 0.44 -0.04 0.07 -0.04 2.09 2.52 1tmwA16 GLU 40 HB3 0.41 0.00 -0.06 -0.04 1.99 2.30 1tmwA16 GLU 40 HG2 0.10 0.01 0.01 -0.04 2.34 2.42 1tmwA16 GLU 40 HG3 0.04 0.03 0.09 -0.04 2.34 2.45 1tmwA16 GLN 41 H -0.24 0.11 0.11 -0.55 8.47 7.91 1tmwA16 GLN 41 HA -0.77 0.45 1.16 -0.75 4.36 4.44 1tmwA16 GLN 41 HB2 -0.21 -0.05 0.21 -0.04 2.15 2.06 1tmwA16 GLN 41 HB3 -0.25 0.05 0.08 -0.04 2.02 1.86 1tmwA16 GLN 41 HG2 -0.11 0.11 -0.10 -0.04 2.40 2.26 1tmwA16 GLN 41 HG3 -0.12 -0.09 -0.16 -0.04 2.39 1.98 1tmwA16 GLN 41 HE21 -0.04 -0.02 -0.07 -0.04 6.97 6.80 1tmwA16 GLN 41 HE22 -0.06 -0.03 -0.10 -0.04 7.69 7.46 1tmwA16 GLY 42 H -2.09 0.32 0.19 -0.55 8.43 6.31 1tmwA16 GLY 42 HA2 -0.36 0.34 1.03 -0.51 4.01 4.51 1tmwA16 GLY 42 HA3 -0.43 -0.07 0.36 -0.51 4.01 3.36 1tmwA16 ALA 43 H -0.15 0.19 0.30 -0.55 8.40 8.20 1tmwA16 ALA 43 HA -0.06 0.04 0.63 -0.75 4.34 4.19 1tmwA16 ALA 43 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.32 1tmwA16 GLU 44 H 0.06 0.05 0.03 -0.55 8.60 8.19 1tmwA16 GLU 44 HA 0.18 0.18 0.78 -0.75 4.29 4.68 1tmwA16 GLU 44 HB2 0.00 0.04 0.17 -0.04 2.09 2.26 1tmwA16 GLU 44 HB3 0.07 -0.16 0.02 -0.04 1.99 1.88 1tmwA16 GLU 44 HG2 0.07 0.07 0.04 -0.04 2.34 2.48 1tmwA16 GLU 44 HG3 0.01 0.07 0.02 -0.04 2.34 2.39 1tmwA16 TYR 45 H 0.33 0.27 0.17 -0.55 8.29 8.51 1tmwA16 TYR 45 HA 0.10 0.15 0.41 -0.75 4.56 4.46 1tmwA16 TYR 45 HB2 0.11 0.12 0.11 -0.04 3.06 3.36 1tmwA16 TYR 45 HB3 0.02 -0.00 0.02 -0.04 2.98 2.98 1tmwA16 TYR 45 HD2 -0.08 0.01 -0.05 -0.04 7.15 6.99 1tmwA16 TYR 45 HE2 -0.60 0.06 -0.06 -0.04 6.85 6.20 1tmwA16 GLN 46 H 0.17 0.09 -0.27 -0.55 8.47 7.91 1tmwA16 GLN 46 HA 0.07 0.07 0.32 -0.75 4.36 4.08 1tmwA16 GLN 46 HB2 0.07 -0.01 0.07 -0.04 2.15 2.25 1tmwA16 GLN 46 HB3 0.07 0.05 -0.05 -0.04 2.02 2.05 1tmwA16 GLN 46 HG2 0.05 0.06 -0.02 -0.04 2.40 2.45 1tmwA16 GLN 46 HG3 0.06 0.01 0.01 -0.04 2.39 2.43 1tmwA16 GLN 46 HE21 0.04 0.04 -0.01 -0.04 6.97 7.00 1tmwA16 GLN 46 HE22 0.03 0.02 -0.00 -0.04 7.69 7.70 1tmwA16 HIS 47 H 0.22 0.21 -0.43 -0.55 8.41 7.87 1tmwA16 HIS 47 HA 0.00 0.08 0.38 -0.75 4.63 4.34 1tmwA16 HIS 47 HB2 0.51 0.12 0.05 -0.04 3.26 3.90 1tmwA16 HIS 47 HB3 0.39 0.03 -0.11 -0.04 3.20 3.46 1tmwA16 HIS 47 HD2 0.15 0.01 -0.04 -0.04 6.97 7.04 1tmwA16 HIS 47 HE1 0.04 0.03 -0.04 -0.04 7.75 7.74 1tmwA16 PHE 48 H -0.32 0.16 -0.29 -0.55 8.34 7.33 1tmwA16 PHE 48 HA -1.13 0.04 0.31 -0.75 4.62 3.08 1tmwA16 PHE 48 HB2 -1.97 -0.05 0.09 -0.04 3.15 1.18 1tmwA16 PHE 48 HB3 -2.08 0.04 0.08 -0.04 3.06 1.06 1tmwA16 PHE 48 HD2 -1.16 -0.00 -0.25 -0.04 7.28 5.83 1tmwA16 PHE 48 HE2 -0.21 0.03 -0.13 -0.04 7.38 7.03 1tmwA16 PHE 48 HZ -0.06 0.06 -0.17 -0.04 7.32 7.12 1tmwA16 ILE 49 H -0.32 0.41 -0.15 -0.55 8.25 7.64 1tmwA16 ILE 49 HA -0.22 0.10 0.40 -0.75 4.18 3.70 1tmwA16 ILE 49 HB -0.05 0.05 0.04 -0.04 1.89 1.88 1tmwA16 ILE 49 HG12 0.07 0.03 -0.09 -0.04 1.49 1.45 1tmwA16 ILE 49 HG13 -0.14 0.06 -0.01 -0.04 1.21 1.08 1tmwA16 ILE 49 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.77 1tmwA16 ILE 49 HD13 0.15 -0.06 -0.04 -0.04 0.88 0.89 1tmwA16 GLN 50 H -0.10 0.45 -0.14 -0.55 8.47 8.13 1tmwA16 GLN 50 HA -0.06 0.02 0.33 -0.75 4.36 3.89 1tmwA16 GLN 50 HB2 0.01 0.06 0.10 -0.04 2.15 2.27 1tmwA16 GLN 50 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 1tmwA16 GLN 50 HG2 -0.06 -0.01 -0.14 -0.04 2.40 2.16 1tmwA16 GLN 50 HG3 -0.03 -0.00 0.01 -0.04 2.39 2.32 1tmwA16 GLN 50 HE21 0.06 -0.01 -0.07 -0.04 6.97 6.91 1tmwA16 GLN 50 HE22 0.08 -0.02 -0.06 -0.04 7.69 7.65 1tmwA16 GLN 51 H -0.21 0.59 -0.20 -0.55 8.47 8.11 1tmwA16 GLN 51 HA -0.13 0.04 0.47 -0.75 4.36 3.99 1tmwA16 GLN 51 HB2 -0.32 0.10 0.05 -0.04 2.15 1.93 1tmwA16 GLN 51 HB3 -0.18 -0.08 0.00 -0.04 2.02 1.73 1tmwA16 GLN 51 HG2 -0.20 0.12 0.06 -0.04 2.40 2.34 1tmwA16 GLN 51 HG3 -0.13 -0.09 -0.01 -0.04 2.39 2.11 1tmwA16 GLN 51 HE21 -0.16 -0.07 -0.24 -0.04 6.97 6.46 1tmwA16 GLN 51 HE22 -0.12 0.00 -0.12 -0.04 7.69 7.41 1tmwA16 CYS 52 H -0.34 0.31 -0.41 -0.55 8.50 7.52 1tmwA16 CYS 52 HA -0.35 -0.02 0.44 -0.75 4.58 3.89 1tmwA16 CYS 52 HB2 -0.54 0.16 0.23 -0.04 2.97 2.78 1tmwA16 CYS 52 HB3 -1.47 -0.12 0.02 -0.04 2.97 1.37 1tmwA16 THR 53 H 0.08 0.33 0.18 -0.55 8.28 8.32 1tmwA16 THR 53 HA 0.10 0.19 0.62 -0.75 4.39 4.55 1tmwA16 THR 53 HB 0.08 -0.12 0.09 -0.04 4.32 4.33 1tmwA16 THR 53 HG23 -0.00 0.05 -0.09 -0.04 1.22 1.14 1tmwA16 ASP 54 H 0.17 0.21 0.09 -0.55 8.40 8.32 1tmwA16 ASP 54 HA 0.22 0.14 0.58 -0.75 4.63 4.81 1tmwA16 ASP 54 HB2 0.10 0.05 0.13 -0.04 2.71 2.95 1tmwA16 ASP 54 HB3 0.05 -0.03 0.24 -0.04 2.70 2.91 1tmwA16 ASP 55 H 0.13 0.12 -0.79 -0.55 8.40 7.31 1tmwA16 ASP 55 HA -0.00 0.15 0.72 -0.75 4.63 4.74 1tmwA16 ASP 55 HB2 0.01 0.07 0.18 -0.04 2.71 2.93 1tmwA16 ASP 55 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1tmwA16 VAL 56 H -0.04 0.25 -0.04 -0.55 8.24 7.86 1tmwA16 VAL 56 HA -0.02 0.11 0.34 -0.75 4.13 3.80 1tmwA16 VAL 56 HB 0.06 -0.08 0.05 -0.04 2.12 2.10 1tmwA16 VAL 56 HG13 -0.01 0.01 0.15 -0.04 0.97 1.08 1tmwA16 VAL 56 HG23 0.20 0.02 -0.34 -0.04 0.95 0.79 1tmwA16 ARG 57 H -0.04 0.23 0.06 -0.55 8.46 8.16 1tmwA16 ARG 57 HA -0.07 0.14 0.71 -0.75 4.34 4.36 1tmwA16 ARG 57 HB2 0.02 0.04 0.03 -0.04 1.90 1.95 1tmwA16 ARG 57 HB3 -0.03 0.09 -0.06 -0.04 1.80 1.75 1tmwA16 ARG 57 HG2 -0.10 0.01 0.18 -0.04 1.67 1.73 1tmwA16 ARG 57 HG3 0.08 0.00 -0.01 -0.04 1.67 1.70 1tmwA16 ARG 57 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.07 1tmwA16 ARG 57 HD3 -0.04 0.05 -0.45 -0.04 3.22 2.74 1tmwA16 LEU 58 H 0.06 0.68 0.28 -0.55 8.37 8.84 1tmwA16 LEU 58 HA -0.41 0.09 0.68 -0.75 4.35 3.95 1tmwA16 LEU 58 HB2 -0.05 0.12 -0.12 -0.04 1.64 1.56 1tmwA16 LEU 58 HB3 -0.07 0.03 -0.22 -0.04 1.64 1.35 1tmwA16 LEU 58 HG 0.25 -0.03 -0.05 -0.04 1.64 1.76 1tmwA16 LEU 58 HD13 -0.01 0.00 -0.32 -0.04 0.93 0.56 1tmwA16 LEU 58 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.67 1tmwA16 PHE 59 H -0.28 0.52 0.23 -0.55 8.34 8.26 1tmwA16 PHE 59 HA 0.15 0.13 1.09 -0.75 4.62 5.23 1tmwA16 PHE 59 HB2 0.13 -0.02 0.19 -0.04 3.15 3.41 1tmwA16 PHE 59 HB3 0.06 0.03 0.01 -0.04 3.06 3.11 1tmwA16 PHE 59 HD2 0.13 0.02 -0.15 -0.04 7.28 7.23 1tmwA16 PHE 59 HE2 0.08 -0.00 -0.18 -0.04 7.38 7.24 1tmwA16 PHE 59 HZ 0.06 -0.03 -0.10 -0.04 7.32 7.21 1tmwA16 ALA 60 H 0.28 0.41 0.33 -0.55 8.40 8.87 1tmwA16 ALA 60 HA 0.28 0.16 1.13 -0.75 4.34 5.16 1tmwA16 ALA 60 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.34 1tmwA16 PHE 61 H 0.12 0.42 0.41 -0.55 8.34 8.74 1tmwA16 PHE 61 HA 0.13 0.20 0.85 -0.75 4.62 5.04 1tmwA16 PHE 61 HB2 0.02 0.09 -0.13 -0.04 3.15 3.09 1tmwA16 PHE 61 HB3 -0.03 -0.08 -0.14 -0.04 3.06 2.76 1tmwA16 PHE 61 HD2 0.02 -0.03 -0.17 -0.04 7.28 7.06 1tmwA16 PHE 61 HE2 -0.40 0.01 -0.10 -0.04 7.38 6.85 1tmwA16 PHE 61 HZ -0.16 0.03 -0.12 -0.04 7.32 7.04 1tmwA16 VAL 62 H 0.19 0.57 0.36 -0.55 8.24 8.82 1tmwA16 VAL 62 HA -0.08 0.29 1.01 -0.75 4.13 4.60 1tmwA16 VAL 62 HB -0.57 -0.02 -0.05 -0.04 2.12 1.44 1tmwA16 VAL 62 HG13 -0.49 0.03 -0.18 -0.04 0.97 0.28 1tmwA16 VAL 62 HG23 0.20 0.02 -0.25 -0.04 0.95 0.87 1tmwA16 ARG 63 H -0.32 0.52 0.23 -0.55 8.46 8.34 1tmwA16 ARG 63 HA -0.36 0.17 1.12 -0.75 4.34 4.51 1tmwA16 ARG 63 HB2 -0.45 -0.06 -0.02 -0.04 1.90 1.33 1tmwA16 ARG 63 HB3 -0.34 0.07 0.21 -0.04 1.80 1.70 1tmwA16 ARG 63 HG2 -0.88 0.13 -0.25 -0.04 1.67 0.63 1tmwA16 ARG 63 HG3 -2.17 -0.05 -0.15 -0.04 1.67 -0.74 1tmwA16 ARG 63 HD2 -0.28 -0.02 -0.26 -0.04 3.22 2.62 1tmwA16 ARG 63 HD3 -0.37 -0.08 -0.13 -0.04 3.22 2.60 1tmwA16 PHE 64 H -0.13 0.36 0.22 -0.55 8.34 8.24 1tmwA16 PHE 64 HA -0.04 0.15 0.85 -0.75 4.62 4.82 1tmwA16 PHE 64 HB2 -0.02 0.06 -0.03 -0.04 3.15 3.12 1tmwA16 PHE 64 HB3 -0.03 -0.06 0.08 -0.04 3.06 3.00 1tmwA16 PHE 64 HD2 -0.01 0.06 -0.08 -0.04 7.28 7.22 1tmwA16 PHE 64 HE2 -0.03 -0.01 -0.11 -0.04 7.38 7.19 1tmwA16 PHE 64 HZ -0.21 -0.06 -0.08 -0.04 7.32 6.93 1tmwA16 THR 65 H 0.16 0.14 0.13 -0.55 8.28 8.16 1tmwA16 THR 65 HA 0.03 0.36 1.07 -0.75 4.39 5.10 1tmwA16 THR 65 HB 0.03 -0.07 0.06 -0.04 4.32 4.29 1tmwA16 THR 65 HG23 0.01 -0.03 -0.39 -0.04 1.22 0.76 1tmwA16 THR 66 H 0.03 0.58 0.20 -0.55 8.28 8.55 1tmwA16 THR 66 HA 0.00 0.08 0.75 -0.75 4.39 4.47 1tmwA16 THR 66 HB 0.01 0.02 0.09 -0.04 4.32 4.40 1tmwA16 THR 66 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1tmwA16 GLY 67 H -0.00 0.38 0.24 -0.55 8.43 8.50 1tmwA16 GLY 67 HA2 -0.00 0.24 0.56 -0.51 4.01 4.30 1tmwA16 GLY 67 HA3 0.00 -0.11 0.14 -0.51 4.01 3.54 1tmwA16 ASP 68 H -0.00 -0.06 -0.08 -0.55 8.40 7.71 1tmwA16 ASP 68 HA -0.01 0.13 0.56 -0.75 4.63 4.56 1tmwA16 ASP 68 HB2 -0.01 0.11 -0.27 -0.04 2.71 2.50 1tmwA16 ASP 68 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 1tmwA16 ALA 69 H -0.00 0.18 0.02 -0.55 8.40 8.05 1tmwA16 ALA 69 HA 0.00 0.03 0.29 -0.75 4.34 3.91 1tmwA16 ALA 69 HB3 -0.00 0.05 0.04 -0.04 1.41 1.46 1tmwA16 MET 70 H 0.00 -0.29 -0.39 -0.55 8.47 7.24 1tmwA16 MET 70 HA 0.00 0.14 0.55 -0.75 4.52 4.46 1tmwA16 MET 70 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.13 1tmwA16 MET 70 HB3 -0.00 0.18 -0.08 -0.04 2.03 2.09 1tmwA16 MET 70 HG2 -0.00 0.26 -0.07 -0.04 2.63 2.78 1tmwA16 MET 70 HG3 -0.00 -0.42 -0.06 -0.04 2.56 2.03 1tmwA16 MET 70 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 1tmwA16 SER 71 H 0.00 -0.20 -0.07 -0.55 8.46 7.65 1tmwA16 SER 71 HA 0.00 0.17 0.57 -0.75 4.49 4.49 1tmwA16 SER 71 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 1tmwA16 SER 71 HB3 0.00 0.06 0.08 -0.04 3.93 4.04 1tmwA16 LYS 72 H 0.01 0.18 -0.03 -0.55 8.42 8.03 1tmwA16 LYS 72 HA 0.01 0.07 0.47 -0.75 4.32 4.12 1tmwA16 LYS 72 HB2 0.01 0.08 -0.08 -0.04 1.87 1.84 1tmwA16 LYS 72 HB3 0.01 -0.12 -0.01 -0.04 1.79 1.63 1tmwA16 LYS 72 HG2 0.01 -0.04 0.11 -0.04 1.46 1.50 1tmwA16 LYS 72 HG3 0.01 0.06 0.07 -0.04 1.46 1.56 1tmwA16 LYS 72 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 1tmwA16 LYS 72 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.55 1tmwA16 LYS 72 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1tmwA16 LYS 72 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1tmwA16 ARG 73 H 0.01 0.44 -0.01 -0.55 8.46 8.34 1tmwA16 ARG 73 HA 0.02 0.13 0.87 -0.75 4.34 4.60 1tmwA16 ARG 73 HB2 0.02 0.01 -0.02 -0.04 1.90 1.87 1tmwA16 ARG 73 HB3 0.02 0.03 0.11 -0.04 1.80 1.91 1tmwA16 ARG 73 HG2 0.03 0.00 -0.02 -0.04 1.67 1.64 1tmwA16 ARG 73 HG3 0.03 0.13 -0.07 -0.04 1.67 1.72 1tmwA16 ARG 73 HD2 0.02 -0.01 0.05 -0.04 3.22 3.25 1tmwA16 ARG 73 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1tmwA16 SER 74 H 0.02 0.15 0.16 -0.55 8.46 8.24 1tmwA16 SER 74 HA -0.02 0.19 0.85 -0.75 4.49 4.75 1tmwA16 SER 74 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.96 1tmwA16 SER 74 HB3 -0.03 0.01 -0.02 -0.04 3.93 3.85 1tmwA16 LYS 75 H -0.07 0.73 0.37 -0.55 8.42 8.90 1tmwA16 LYS 75 HA 0.10 0.07 0.70 -0.75 4.32 4.44 1tmwA16 LYS 75 HB2 0.07 -0.03 -0.09 -0.04 1.87 1.77 1tmwA16 LYS 75 HB3 0.12 0.07 0.01 -0.04 1.79 1.95 1tmwA16 LYS 75 HG2 0.12 -0.03 0.14 -0.04 1.46 1.66 1tmwA16 LYS 75 HG3 0.07 0.04 -0.23 -0.04 1.46 1.31 1tmwA16 LYS 75 HD2 0.07 0.00 -0.05 -0.04 1.69 1.67 1tmwA16 LYS 75 HD3 0.11 -0.00 0.01 -0.04 1.68 1.75 1tmwA16 LYS 75 HE2 0.06 -0.02 -0.00 -0.04 2.99 3.00 1tmwA16 LYS 75 HE3 0.06 0.02 0.01 -0.04 2.99 3.03 1tmwA16 PHE 76 H 0.37 0.08 0.21 -0.55 8.34 8.45 1tmwA16 PHE 76 HA 0.07 0.23 0.91 -0.75 4.62 5.08 1tmwA16 PHE 76 HB2 0.09 -0.14 0.14 -0.04 3.15 3.20 1tmwA16 PHE 76 HB3 0.09 -0.02 0.08 -0.04 3.06 3.16 1tmwA16 PHE 76 HD2 0.17 -0.04 -0.06 -0.04 7.28 7.31 1tmwA16 PHE 76 HE2 0.03 0.03 -0.11 -0.04 7.38 7.28 1tmwA16 PHE 76 HZ -0.02 0.02 -0.10 -0.04 7.32 7.19 1tmwA16 ALA 77 H 0.32 0.27 0.20 -0.55 8.40 8.64 1tmwA16 ALA 77 HA 0.13 0.14 0.78 -0.75 4.34 4.64 1tmwA16 ALA 77 HB3 0.25 -0.02 -0.03 -0.04 1.41 1.57 1tmwA16 LEU 78 H -0.17 0.72 0.34 -0.55 8.37 8.72 1tmwA16 LEU 78 HA 0.02 0.05 0.70 -0.75 4.35 4.36 1tmwA16 LEU 78 HB2 -0.59 0.10 0.24 -0.04 1.64 1.36 1tmwA16 LEU 78 HB3 -0.34 -0.04 -0.03 -0.04 1.64 1.19 1tmwA16 LEU 78 HG -0.51 -0.06 -0.07 -0.04 1.64 0.96 1tmwA16 LEU 78 HD13 -0.67 0.01 -0.08 -0.04 0.93 0.15 1tmwA16 LEU 78 HD23 -0.30 0.00 -0.14 -0.04 0.89 0.41 1tmwA16 ILE 79 H 0.07 0.64 0.39 -0.55 8.25 8.79 1tmwA16 ILE 79 HA -0.35 0.30 1.02 -0.75 4.18 4.41 1tmwA16 ILE 79 HB 0.22 0.02 0.16 -0.04 1.89 2.25 1tmwA16 ILE 79 HG12 -0.35 0.02 -0.19 -0.04 1.49 0.92 1tmwA16 ILE 79 HG13 -0.15 -0.01 -0.56 -0.04 1.21 0.46 1tmwA16 ILE 79 HG23 0.19 -0.02 -0.18 -0.04 0.93 0.88 1tmwA16 ILE 79 HD13 0.05 -0.03 -0.10 -0.04 0.88 0.75 1tmwA16 THR 80 H -0.01 0.60 0.23 -0.55 8.28 8.55 1tmwA16 THR 80 HA 0.31 0.06 0.73 -0.75 4.39 4.74 1tmwA16 THR 80 HB 0.10 -0.09 0.16 -0.04 4.32 4.45 1tmwA16 THR 80 HG23 0.07 0.01 -0.07 -0.04 1.22 1.18 1tmwA16 TRP 81 H 0.41 0.40 0.51 -0.55 7.97 8.74 1tmwA16 TRP 81 HA 0.09 0.25 0.80 -0.75 4.62 5.01 1tmwA16 TRP 81 HB2 0.12 -0.01 0.03 -0.04 3.23 3.34 1tmwA16 TRP 81 HB3 0.05 0.06 0.19 -0.04 3.23 3.49 1tmwA16 TRP 81 HD1 -0.04 -0.08 -0.20 -0.04 7.22 6.86 1tmwA16 TRP 81 HE1 -0.02 0.35 -0.13 -0.04 10.20 10.36 1tmwA16 TRP 81 HE3 0.09 0.05 -0.20 -0.04 7.59 7.49 1tmwA16 TRP 81 HZ2 0.00 -0.05 -0.72 -0.04 7.44 6.63 1tmwA16 TRP 81 HZ3 0.03 -0.32 -0.39 -0.04 7.13 6.42 1tmwA16 TRP 81 HH2 0.01 -0.18 -0.48 -0.04 7.19 6.50 1tmwA16 ILE 82 H -0.91 0.39 0.20 -0.55 8.25 7.38 1tmwA16 ILE 82 HA -0.35 0.09 0.88 -0.75 4.18 4.05 1tmwA16 ILE 82 HB -0.24 -0.03 0.10 -0.04 1.89 1.68 1tmwA16 ILE 82 HG12 0.03 0.04 -0.19 -0.04 1.49 1.33 1tmwA16 ILE 82 HG13 -0.01 -0.00 -0.70 -0.04 1.21 0.46 1tmwA16 ILE 82 HG23 -0.12 0.02 -0.15 -0.04 0.93 0.64 1tmwA16 ILE 82 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.74 1tmwA16 GLY 83 H -0.47 0.42 -0.01 -0.55 8.43 7.83 1tmwA16 GLY 83 HA2 -0.48 -0.01 0.48 -0.51 4.01 3.49 1tmwA16 GLY 83 HA3 -0.14 -0.24 -0.01 -0.51 4.01 3.11 1tmwA16 GLU 84 H -0.21 0.10 0.32 -0.55 8.60 8.26 1tmwA16 GLU 84 HA -0.11 0.04 0.40 -0.75 4.29 3.87 1tmwA16 GLU 84 HB2 -0.05 -0.01 0.23 -0.04 2.09 2.22 1tmwA16 GLU 84 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 1tmwA16 GLU 84 HG2 -0.05 -0.01 0.12 -0.04 2.34 2.36 1tmwA16 GLU 84 HG3 -0.11 0.05 0.21 -0.04 2.34 2.46 1tmwA16 ASN 85 H -0.04 0.65 -0.20 -0.55 8.53 8.39 1tmwA16 ASN 85 HA -0.02 0.06 0.44 -0.75 4.76 4.49 1tmwA16 ASN 85 HB2 -0.01 -0.03 0.26 -0.04 2.88 3.06 1tmwA16 ASN 85 HB3 -0.01 -0.03 0.23 -0.04 2.79 2.94 1tmwA16 ASN 85 HD21 -0.01 0.10 0.04 -0.04 7.03 7.11 1tmwA16 ASN 85 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 1tmwA16 VAL 86 H -0.05 0.67 -0.63 -0.55 8.24 7.68 1tmwA16 VAL 86 HA -0.03 0.01 0.71 -0.75 4.13 4.07 1tmwA16 VAL 86 HB -0.02 -0.11 -0.11 -0.04 2.12 1.84 1tmwA16 VAL 86 HG13 -0.07 -0.06 -0.20 -0.04 0.97 0.61 1tmwA16 VAL 86 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 1tmwA16 SER 87 H -0.01 0.10 0.14 -0.55 8.46 8.15 1tmwA16 SER 87 HA -0.00 0.16 0.41 -0.75 4.49 4.30 1tmwA16 SER 87 HB2 0.00 0.12 0.16 -0.04 3.95 4.19 1tmwA16 SER 87 HB3 0.01 -0.19 0.05 -0.04 3.93 3.76 1tmwA16 GLY 88 H 0.00 0.18 0.18 -0.55 8.43 8.25 1tmwA16 GLY 88 HA2 0.00 0.16 0.41 -0.51 4.01 4.08 1tmwA16 GLY 88 HA3 0.00 0.08 0.36 -0.51 4.01 3.95 1tmwA16 LEU 89 H 0.01 0.10 -0.12 -0.55 8.37 7.81 1tmwA16 LEU 89 HA 0.02 0.12 0.43 -0.75 4.35 4.16 1tmwA16 LEU 89 HB2 0.02 -0.00 0.10 -0.04 1.64 1.71 1tmwA16 LEU 89 HB3 0.03 0.04 -0.05 -0.04 1.64 1.62 1tmwA16 LEU 89 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 1tmwA16 LEU 89 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 1tmwA16 LEU 89 HD23 0.02 0.02 -0.02 -0.04 0.89 0.88 1tmwA16 GLN 90 H 0.02 0.08 -0.46 -0.55 8.47 7.57 1tmwA16 GLN 90 HA 0.08 0.04 0.35 -0.75 4.36 4.08 1tmwA16 GLN 90 HB2 0.01 0.27 -0.04 -0.04 2.15 2.36 1tmwA16 GLN 90 HB3 0.04 0.03 -0.02 -0.04 2.02 2.03 1tmwA16 GLN 90 HG2 0.02 -0.13 0.04 -0.04 2.40 2.30 1tmwA16 GLN 90 HG3 0.01 -0.11 0.10 -0.04 2.39 2.35 1tmwA16 GLN 90 HE21 0.02 -0.05 0.02 -0.04 6.97 6.93 1tmwA16 GLN 90 HE22 0.04 0.08 -0.00 -0.04 7.69 7.77 1tmwA16 ARG 91 H 0.02 0.40 -0.33 -0.55 8.46 7.99 1tmwA16 ARG 91 HA 0.02 0.04 0.33 -0.75 4.34 3.97 1tmwA16 ARG 91 HB2 -0.00 0.07 0.08 -0.04 1.90 2.00 1tmwA16 ARG 91 HB3 0.01 0.09 0.07 -0.04 1.80 1.93 1tmwA16 ARG 91 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 1tmwA16 ARG 91 HG3 0.00 -0.04 0.04 -0.04 1.67 1.64 1tmwA16 ARG 91 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1tmwA16 ARG 91 HD3 -0.01 0.05 0.00 -0.04 3.22 3.22 1tmwA16 ALA 92 H 0.02 0.26 -0.31 -0.55 8.40 7.81 1tmwA16 ALA 92 HA 0.01 0.08 0.53 -0.75 4.34 4.22 1tmwA16 ALA 92 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1tmwA16 LYS 93 H 0.03 0.62 -0.02 -0.55 8.42 8.49 1tmwA16 LYS 93 HA -0.02 0.02 0.37 -0.75 4.32 3.95 1tmwA16 LYS 93 HB2 0.04 0.09 0.05 -0.04 1.87 2.01 1tmwA16 LYS 93 HB3 0.09 0.04 0.09 -0.04 1.79 1.97 1tmwA16 LYS 93 HG2 -0.28 -0.01 -0.12 -0.04 1.46 1.01 1tmwA16 LYS 93 HG3 -0.16 -0.06 -0.00 -0.04 1.46 1.20 1tmwA16 LYS 93 HD2 0.12 -0.04 -0.08 -0.04 1.69 1.65 1tmwA16 LYS 93 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.58 1tmwA16 LYS 93 HE2 -0.04 -0.01 -0.08 -0.04 2.99 2.82 1tmwA16 LYS 93 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1tmwA16 THR 94 H 0.08 0.70 -0.17 -0.55 8.28 8.34 1tmwA16 THR 94 HA 0.30 -0.03 0.30 -0.75 4.39 4.21 1tmwA16 THR 94 HB 0.16 -0.02 -0.11 -0.04 4.32 4.31 1tmwA16 THR 94 HG23 0.21 -0.01 -0.06 -0.04 1.22 1.32 1tmwA16 GLY 95 H 0.04 0.31 -0.41 -0.55 8.43 7.82 1tmwA16 GLY 95 HA2 -0.01 0.02 0.36 -0.51 4.01 3.88 1tmwA16 GLY 95 HA3 0.00 0.09 0.29 -0.51 4.01 3.88 1tmwA16 THR 96 H 0.00 0.43 -0.13 -0.55 8.28 8.03 1tmwA16 THR 96 HA -0.02 0.06 0.49 -0.75 4.39 4.16 1tmwA16 THR 96 HB -0.03 -0.02 -0.02 -0.04 4.32 4.20 1tmwA16 THR 96 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 1tmwA16 ASP 97 H 0.01 0.84 -0.02 -0.55 8.40 8.68 1tmwA16 ASP 97 HA 0.02 -0.00 0.36 -0.75 4.63 4.25 1tmwA16 ASP 97 HB2 0.19 0.14 0.04 -0.04 2.71 3.04 1tmwA16 ASP 97 HB3 0.55 -0.05 -0.10 -0.04 2.70 3.06 1tmwA16 LYS 98 H -0.06 0.69 -0.27 -0.55 8.42 8.23 1tmwA16 LYS 98 HA -0.67 -0.03 0.33 -0.75 4.32 3.20 1tmwA16 LYS 98 HB2 -0.23 0.27 0.11 -0.04 1.87 1.98 1tmwA16 LYS 98 HB3 -0.16 0.06 -0.04 -0.04 1.79 1.61 1tmwA16 LYS 98 HG2 -0.36 -0.03 0.01 -0.04 1.46 1.04 1tmwA16 LYS 98 HG3 -0.57 -0.05 -0.03 -0.04 1.46 0.77 1tmwA16 LYS 98 HD2 -0.14 -0.05 -0.08 -0.04 1.69 1.38 1tmwA16 LYS 98 HD3 -0.11 0.03 -0.07 -0.04 1.68 1.49 1tmwA16 LYS 98 HE2 -0.07 0.03 -0.10 -0.04 2.99 2.82 1tmwA16 LYS 98 HE3 -0.12 -0.01 -0.09 -0.04 2.99 2.72 1tmwA16 THR 99 H -0.06 0.33 -0.53 -0.55 8.28 7.46 1tmwA16 THR 99 HA -0.04 0.06 0.45 -0.75 4.39 4.10 1tmwA16 THR 99 HB -0.02 0.16 0.14 -0.04 4.32 4.57 1tmwA16 THR 99 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.11 1tmwA16 LEU 100 H -0.01 0.40 -0.13 -0.55 8.37 8.08 1tmwA16 LEU 100 HA 0.01 0.04 0.39 -0.75 4.35 4.04 1tmwA16 LEU 100 HB2 0.05 0.12 0.13 -0.04 1.64 1.90 1tmwA16 LEU 100 HB3 0.05 -0.10 -0.08 -0.04 1.64 1.47 1tmwA16 LEU 100 HG 0.00 0.06 0.03 -0.04 1.64 1.69 1tmwA16 LEU 100 HD13 -0.01 0.04 -0.19 -0.04 0.93 0.73 1tmwA16 LEU 100 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1tmwA16 VAL 101 H 0.03 0.64 -0.09 -0.55 8.24 8.27 1tmwA16 VAL 101 HA 0.11 -0.03 0.31 -0.75 4.13 3.77 1tmwA16 VAL 101 HB 0.23 -0.04 0.02 -0.04 2.12 2.29 1tmwA16 VAL 101 HG13 -0.29 0.03 -0.05 -0.04 0.97 0.62 1tmwA16 VAL 101 HG23 0.09 -0.00 -0.07 -0.04 0.95 0.93 1tmwA16 LYS 102 H -0.03 0.29 -0.61 -0.55 8.42 7.50 1tmwA16 LYS 102 HA 0.06 0.19 0.28 -0.75 4.32 4.10 1tmwA16 LYS 102 HB2 -0.03 0.25 0.15 -0.04 1.87 2.20 1tmwA16 LYS 102 HB3 -0.00 0.06 0.06 -0.04 1.79 1.87 1tmwA16 LYS 102 HG2 0.04 -0.05 -0.12 -0.04 1.46 1.29 1tmwA16 LYS 102 HG3 0.17 0.04 0.02 -0.04 1.46 1.65 1tmwA16 LYS 102 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1tmwA16 LYS 102 HD3 0.06 -0.04 -0.04 -0.04 1.68 1.62 1tmwA16 LYS 102 HE2 0.22 0.03 -0.02 -0.04 2.99 3.18 1tmwA16 LYS 102 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1tmwA16 GLU 103 H 0.00 0.45 -0.20 -0.55 8.60 8.31 1tmwA16 GLU 103 HA -0.01 0.01 0.32 -0.75 4.29 3.86 1tmwA16 GLU 103 HB2 0.00 0.13 0.16 -0.04 2.09 2.34 1tmwA16 GLU 103 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.93 1tmwA16 GLU 103 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1tmwA16 GLU 103 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1tmwA16 VAL 104 H 0.03 0.31 -0.40 -0.55 8.24 7.63 1tmwA16 VAL 104 HA 0.01 0.04 0.49 -0.75 4.13 3.91 1tmwA16 VAL 104 HB 0.10 0.09 -0.00 -0.04 2.12 2.26 1tmwA16 VAL 104 HG13 0.10 -0.04 -0.08 -0.04 0.97 0.91 1tmwA16 VAL 104 HG23 0.06 -0.04 -0.09 -0.04 0.95 0.84 1tmwA16 VAL 105 H 0.03 0.57 -0.27 -0.55 8.24 8.02 1tmwA16 VAL 105 HA 0.04 0.08 0.80 -0.75 4.13 4.30 1tmwA16 VAL 105 HB -0.09 0.05 0.10 -0.04 2.12 2.14 1tmwA16 VAL 105 HG13 -0.13 -0.02 -0.15 -0.04 0.97 0.63 1tmwA16 VAL 105 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 1tmwA16 GLN 106 H -0.05 0.07 -0.09 -0.55 8.47 7.86 1tmwA16 GLN 106 HA -0.05 0.16 0.86 -0.75 4.36 4.58 1tmwA16 GLN 106 HB2 -0.19 -0.08 -0.00 -0.04 2.15 1.84 1tmwA16 GLN 106 HB3 -0.06 0.26 -0.03 -0.04 2.02 2.15 1tmwA16 GLN 106 HG2 -0.11 -0.18 0.08 -0.04 2.40 2.16 1tmwA16 GLN 106 HG3 -0.13 -0.05 -0.07 -0.04 2.39 2.10 1tmwA16 GLN 106 HE21 -0.06 -0.05 -0.06 -0.04 6.97 6.77 1tmwA16 GLN 106 HE22 -0.04 -0.05 0.01 -0.04 7.69 7.57 1tmwA16 ASN 107 H -0.14 0.03 0.03 -0.55 8.53 7.90 1tmwA16 ASN 107 HA -0.29 0.14 0.53 -0.75 4.76 4.39 1tmwA16 ASN 107 HB2 -0.09 -0.03 0.18 -0.04 2.88 2.90 1tmwA16 ASN 107 HB3 -0.06 0.02 0.14 -0.04 2.79 2.85 1tmwA16 ASN 107 HD21 -0.11 -0.02 0.05 -0.04 7.03 6.90 1tmwA16 ASN 107 HD22 -0.09 0.01 0.00 -0.04 7.74 7.62 1tmwA16 PHE 108 H -0.84 0.51 0.16 -0.55 8.34 7.62 1tmwA16 PHE 108 HA -0.04 0.15 0.80 -0.75 4.62 4.78 1tmwA16 PHE 108 HB2 -0.02 -0.17 -0.02 -0.04 3.15 2.91 1tmwA16 PHE 108 HB3 -0.16 0.02 -0.24 -0.04 3.06 2.63 1tmwA16 PHE 108 HD2 -0.06 -0.00 -0.57 -0.04 7.28 6.61 1tmwA16 PHE 108 HE2 -0.04 0.04 -0.02 -0.04 7.38 7.32 1tmwA16 PHE 108 HZ -0.04 -0.06 -0.03 -0.04 7.32 7.15 1tmwA16 ALA 109 H 0.35 0.03 0.09 -0.55 8.40 8.31 1tmwA16 ALA 109 HA 0.18 0.18 0.78 -0.75 4.34 4.73 1tmwA16 ALA 109 HB3 0.20 0.02 0.20 -0.04 1.41 1.80 1tmwA16 LYS 110 H 0.21 0.18 0.18 -0.55 8.42 8.44 1tmwA16 LYS 110 HA 0.21 0.23 0.86 -0.75 4.32 4.86 1tmwA16 LYS 110 HB2 0.20 0.03 -0.01 -0.04 1.87 2.05 1tmwA16 LYS 110 HB3 0.31 -0.04 -0.05 -0.04 1.79 1.97 1tmwA16 LYS 110 HG2 0.16 0.11 0.13 -0.04 1.46 1.82 1tmwA16 LYS 110 HG3 0.13 0.05 -0.02 -0.04 1.46 1.58 1tmwA16 LYS 110 HD2 0.12 -0.02 -0.09 -0.04 1.69 1.65 1tmwA16 LYS 110 HD3 0.40 -0.04 -0.06 -0.04 1.68 1.94 1tmwA16 LYS 110 HE2 0.14 0.02 0.07 -0.04 2.99 3.18 1tmwA16 LYS 110 HE3 0.06 0.02 -0.02 -0.04 2.99 3.01 1tmwA16 GLU 111 H 0.16 0.28 0.16 -0.55 8.60 8.65 1tmwA16 GLU 111 HA -0.30 0.25 0.84 -0.75 4.29 4.33 1tmwA16 GLU 111 HB2 -0.32 -0.01 -0.03 -0.04 2.09 1.69 1tmwA16 GLU 111 HB3 -0.88 0.04 -0.15 -0.04 1.99 0.95 1tmwA16 GLU 111 HG2 0.15 0.02 -0.11 -0.04 2.34 2.37 1tmwA16 GLU 111 HG3 0.06 -0.01 0.09 -0.04 2.34 2.44 1tmwA16 PHE 112 H -0.44 0.55 0.26 -0.55 8.34 8.16 1tmwA16 PHE 112 HA 0.03 0.09 0.57 -0.75 4.62 4.56 1tmwA16 PHE 112 HB2 0.10 0.03 0.06 -0.04 3.15 3.30 1tmwA16 PHE 112 HB3 0.06 0.12 0.00 -0.04 3.06 3.20 1tmwA16 PHE 112 HD2 0.11 0.00 -0.40 -0.04 7.28 6.95 1tmwA16 PHE 112 HE2 0.13 -0.01 -0.17 -0.04 7.38 7.28 1tmwA16 PHE 112 HZ 0.10 -0.03 -0.10 -0.04 7.32 7.25 1tmwA16 VAL 113 H 0.22 0.16 0.17 -0.55 8.24 8.24 1tmwA16 VAL 113 HA 0.13 0.15 0.93 -0.75 4.13 4.59 1tmwA16 VAL 113 HB 0.08 0.05 0.01 -0.04 2.12 2.21 1tmwA16 VAL 113 HG13 0.04 0.00 -0.05 -0.04 0.97 0.92 1tmwA16 VAL 113 HG23 0.09 -0.00 0.06 -0.04 0.95 1.06 1tmwA16 ILE 114 H 0.20 0.71 0.23 -0.55 8.25 8.85 1tmwA16 ILE 114 HA 0.19 0.10 0.77 -0.75 4.18 4.48 1tmwA16 ILE 114 HB 0.51 0.02 -0.12 -0.04 1.89 2.26 1tmwA16 ILE 114 HG12 0.38 0.08 -0.23 -0.04 1.49 1.68 1tmwA16 ILE 114 HG13 0.45 -0.05 -0.80 -0.04 1.21 0.77 1tmwA16 ILE 114 HG23 0.35 -0.04 -0.17 -0.04 0.93 1.02 1tmwA16 ILE 114 HD13 0.48 0.02 -0.24 -0.04 0.88 1.11 1tmwA16 SER 115 H 0.11 0.14 0.09 -0.55 8.46 8.26 1tmwA16 SER 115 HA -0.73 0.18 0.73 -0.75 4.49 3.91 1tmwA16 SER 115 HB2 -0.08 -0.02 0.08 -0.04 3.95 3.88 1tmwA16 SER 115 HB3 -0.23 0.02 0.27 -0.04 3.93 3.95 1tmwA16 ASP 116 H 0.46 0.20 0.01 -0.55 8.40 8.52 1tmwA16 ASP 116 HA 0.21 0.20 0.78 -0.75 4.63 5.06 1tmwA16 ASP 116 HB2 0.04 0.18 -0.11 -0.04 2.71 2.78 1tmwA16 ASP 116 HB3 0.03 -0.08 0.09 -0.04 2.70 2.70 1tmwA16 ARG 117 H 0.18 0.25 0.13 -0.55 8.46 8.46 1tmwA16 ARG 117 HA -0.04 0.17 0.37 -0.75 4.34 4.10 1tmwA16 ARG 117 HB2 -0.01 0.07 0.04 -0.04 1.90 1.97 1tmwA16 ARG 117 HB3 0.07 0.08 0.10 -0.04 1.80 2.01 1tmwA16 ARG 117 HG2 0.06 0.05 0.08 -0.04 1.67 1.81 1tmwA16 ARG 117 HG3 0.04 -0.22 0.08 -0.04 1.67 1.53 1tmwA16 ARG 117 HD2 0.01 0.06 -0.04 -0.04 3.22 3.20 1tmwA16 ARG 117 HD3 0.02 0.03 -0.02 -0.04 3.22 3.22 1tmwA16 LYS 118 H 0.02 0.07 -0.17 -0.55 8.42 7.78 1tmwA16 LYS 118 HA -0.02 0.12 0.46 -0.75 4.32 4.13 1tmwA16 LYS 118 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1tmwA16 LYS 118 HB3 -0.06 0.00 0.02 -0.04 1.79 1.71 1tmwA16 LYS 118 HG2 -0.03 0.02 -0.04 -0.04 1.46 1.36 1tmwA16 LYS 118 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1tmwA16 LYS 118 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 1tmwA16 LYS 118 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 1tmwA16 LYS 118 HE2 -0.09 -0.01 -0.17 -0.04 2.99 2.68 1tmwA16 LYS 118 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 1tmwA16 GLU 119 H -0.08 -0.00 -0.26 -0.55 8.60 7.70 1tmwA16 GLU 119 HA -0.80 0.12 0.45 -0.75 4.29 3.30 1tmwA16 GLU 119 HB2 -0.09 -0.04 0.08 -0.04 2.09 2.00 1tmwA16 GLU 119 HB3 -0.54 0.08 0.01 -0.04 1.99 1.51 1tmwA16 GLU 119 HG2 -0.41 -0.01 -0.05 -0.04 2.34 1.84 1tmwA16 GLU 119 HG3 -0.15 -0.07 0.02 -0.04 2.34 2.10 1tmwA16 LEU 120 H 0.01 0.38 -0.23 -0.55 8.37 7.99 1tmwA16 LEU 120 HA 0.12 0.06 0.31 -0.75 4.35 4.09 1tmwA16 LEU 120 HB2 -0.08 0.12 0.02 -0.04 1.64 1.66 1tmwA16 LEU 120 HB3 -0.17 0.02 -0.11 -0.04 1.64 1.34 1tmwA16 LEU 120 HG 0.05 -0.05 -0.13 -0.04 1.64 1.47 1tmwA16 LEU 120 HD13 -1.39 0.00 -0.13 -0.04 0.93 -0.63 1tmwA16 LEU 120 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 1tmwA16 GLU 121 H 0.00 0.21 -0.55 -0.55 8.60 7.71 1tmwA16 GLU 121 HA 0.07 -0.03 0.34 -0.75 4.29 3.92 1tmwA16 GLU 121 HB2 0.01 0.14 0.16 -0.04 2.09 2.36 1tmwA16 GLU 121 HB3 0.03 0.11 0.10 -0.04 1.99 2.19 1tmwA16 GLU 121 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 1tmwA16 GLU 121 HG3 -0.01 -0.18 0.06 -0.04 2.34 2.16 1tmwA16 GLU 122 H -0.09 0.14 0.17 -0.55 8.60 8.27 1tmwA16 GLU 122 HA -0.56 0.13 0.38 -0.75 4.29 3.49 1tmwA16 GLU 122 HB2 -0.84 -0.01 0.15 -0.04 2.09 1.35 1tmwA16 GLU 122 HB3 -0.33 0.02 0.00 -0.04 1.99 1.64 1tmwA16 GLU 122 HG2 -0.63 -0.01 0.08 -0.04 2.34 1.73 1tmwA16 GLU 122 HG3 -1.30 0.01 0.03 -0.04 2.34 1.04 1tmwA16 ASN 123 H -0.09 0.06 -0.36 -0.55 8.53 7.59 1tmwA16 ASN 123 HA -0.13 0.07 0.34 -0.75 4.76 4.29 1tmwA16 ASN 123 HB2 -0.02 -0.05 0.04 -0.04 2.88 2.81 1tmwA16 ASN 123 HB3 -0.01 0.08 -0.09 -0.04 2.79 2.73 1tmwA16 ASN 123 HD21 -0.07 -0.12 -0.01 -0.04 7.03 6.79 1tmwA16 ASN 123 HD22 -0.05 0.05 -0.01 -0.04 7.74 7.69 1tmwA16 PHE 124 H 0.09 0.32 -0.34 -0.55 8.34 7.86 1tmwA16 PHE 124 HA -0.08 0.04 0.50 -0.75 4.62 4.33 1tmwA16 PHE 124 HB2 -0.03 -0.05 0.09 -0.04 3.15 3.12 1tmwA16 PHE 124 HB3 -0.02 0.37 0.07 -0.04 3.06 3.44 1tmwA16 PHE 124 HD2 -0.02 0.05 -0.10 -0.04 7.28 7.17 1tmwA16 PHE 124 HE2 -0.09 -0.00 -0.05 -0.04 7.38 7.20 1tmwA16 PHE 124 HZ -0.07 0.00 -0.02 -0.04 7.32 7.19 1tmwA16 ILE 125 H 0.07 0.44 -0.11 -0.55 8.25 8.11 1tmwA16 ILE 125 HA 0.15 0.06 0.34 -0.75 4.18 3.97 1tmwA16 ILE 125 HB -0.12 -0.05 0.08 -0.04 1.89 1.76 1tmwA16 ILE 125 HG12 0.07 0.22 -0.24 -0.04 1.49 1.50 1tmwA16 ILE 125 HG13 0.04 -0.03 -0.09 -0.04 1.21 1.09 1tmwA16 ILE 125 HG23 0.32 -0.01 -0.14 -0.04 0.93 1.07 1tmwA16 ILE 125 HD13 0.45 -0.02 -0.10 -0.04 0.88 1.16 1tmwA16 LYS 126 H -0.28 0.79 -0.03 -0.55 8.42 8.35 1tmwA16 LYS 126 HA -0.49 0.03 0.35 -0.75 4.32 3.46 1tmwA16 LYS 126 HB2 -0.41 0.22 0.11 -0.04 1.87 1.75 1tmwA16 LYS 126 HB3 -0.30 0.02 -0.07 -0.04 1.79 1.40 1tmwA16 LYS 126 HG2 -1.19 -0.01 0.02 -0.04 1.46 0.23 1tmwA16 LYS 126 HG3 -0.75 -0.05 -0.01 -0.04 1.46 0.61 1tmwA16 LYS 126 HD2 -0.27 0.02 -0.05 -0.04 1.69 1.34 1tmwA16 LYS 126 HD3 -0.34 0.00 -0.01 -0.04 1.68 1.30 1tmwA16 LYS 126 HE2 -0.15 0.02 -0.00 -0.04 2.99 2.81 1tmwA16 LYS 126 HE3 -0.25 -0.05 -0.03 -0.04 2.99 2.63 1tmwA16 SER 127 H -0.22 0.34 -0.39 -0.55 8.46 7.65 1tmwA16 SER 127 HA -0.16 0.01 0.41 -0.75 4.49 3.99 1tmwA16 SER 127 HB2 -0.16 0.13 0.19 -0.04 3.95 4.06 1tmwA16 SER 127 HB3 -0.31 0.09 0.18 -0.04 3.93 3.85 1tmwA16 GLU 128 H -0.34 0.62 -0.19 -0.55 8.60 8.15 1tmwA16 GLU 128 HA -0.32 -0.06 0.41 -0.75 4.29 3.56 1tmwA16 GLU 128 HB2 -0.69 0.07 0.11 -0.04 2.09 1.53 1tmwA16 GLU 128 HB3 -0.30 0.15 0.13 -0.04 1.99 1.93 1tmwA16 GLU 128 HG2 -1.10 0.00 -0.07 -0.04 2.34 1.13 1tmwA16 GLU 128 HG3 -0.31 -0.01 -0.16 -0.04 2.34 1.82 1tmwA16 LEU 129 H -0.10 0.48 -0.25 -0.55 8.37 7.96 1tmwA16 LEU 129 HA 0.05 0.03 0.37 -0.75 4.35 4.04 1tmwA16 LEU 129 HB2 0.06 0.08 0.09 -0.04 1.64 1.83 1tmwA16 LEU 129 HB3 -0.00 0.03 -0.03 -0.04 1.64 1.60 1tmwA16 LEU 129 HG 0.11 0.01 -0.03 -0.04 1.64 1.69 1tmwA16 LEU 129 HD13 0.24 0.03 -0.06 -0.04 0.93 1.10 1tmwA16 LEU 129 HD23 0.24 -0.02 -0.14 -0.04 0.89 0.93 1tmwA16 LYS 130 H -0.09 0.42 -0.18 -0.55 8.42 8.01 1tmwA16 LYS 130 HA -0.03 0.03 0.38 -0.75 4.32 3.95 1tmwA16 LYS 130 HB2 -0.08 -0.01 0.10 -0.04 1.87 1.84 1tmwA16 LYS 130 HB3 -0.09 0.06 0.15 -0.04 1.79 1.87 1tmwA16 LYS 130 HG2 -0.04 0.01 -0.22 -0.04 1.46 1.17 1tmwA16 LYS 130 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.37 1tmwA16 LYS 130 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 1tmwA16 LYS 130 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 1tmwA16 LYS 130 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1tmwA16 LYS 130 HE3 -0.03 0.00 -0.06 -0.04 2.99 2.86 1tmwA16 LYS 131 H -0.09 0.52 -0.09 -0.55 8.42 8.20 1tmwA16 LYS 131 HA -0.04 0.03 0.51 -0.75 4.32 4.07 1tmwA16 LYS 131 HB2 -0.12 0.16 0.19 -0.04 1.87 2.06 1tmwA16 LYS 131 HB3 -0.07 -0.22 0.04 -0.04 1.79 1.50 1tmwA16 LYS 131 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.37 1tmwA16 LYS 131 HG3 -0.08 0.05 0.03 -0.04 1.46 1.41 1tmwA16 LYS 131 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.56 1tmwA16 LYS 131 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.57 1tmwA16 LYS 131 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.82 1tmwA16 LYS 131 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.84 1tmwA16 ALA 132 H -0.07 0.65 0.04 -0.55 8.40 8.47 1tmwA16 ALA 132 HA -0.02 0.03 0.33 -0.75 4.34 3.92 1tmwA16 ALA 132 HB3 0.01 0.08 -0.00 -0.04 1.41 1.47 1tmwA16 GLY 133 H -0.06 0.02 -0.17 -0.55 8.43 7.67 1tmwA16 GLY 133 HA2 -0.03 -0.03 0.27 -0.51 4.01 3.72 1tmwA16 GLY 133 HA3 -0.01 0.08 0.46 -0.51 4.01 4.03 1tmwA16 GLY 134 H -0.02 -0.05 -0.19 -0.55 8.43 7.62 1tmwA16 GLY 134 HA2 0.01 0.16 0.59 -0.51 4.01 4.26 1tmwA16 GLY 134 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 1tmwA16 ALA 135 H 0.05 0.14 0.14 -0.55 8.40 8.19 1tmwA16 ALA 135 HA 0.01 0.24 0.75 -0.75 4.34 4.58 1tmwA16 ALA 135 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1tmwA16 ASN 136 H 0.02 0.07 -0.41 -0.55 8.53 7.67 1tmwA16 ASN 136 HA 0.02 0.02 0.27 -0.75 4.76 4.31 1tmwA16 ASN 136 HB2 -0.01 0.14 -0.18 -0.04 2.88 2.79 1tmwA16 ASN 136 HB3 -0.01 0.03 0.15 -0.04 2.79 2.92 1tmwA16 ASN 136 HD21 -0.01 -0.04 -0.34 -0.04 7.03 6.60 1tmwA16 ASN 136 HD22 -0.02 0.00 -0.08 -0.04 7.74 7.60 1tmwA16 TYR 137 H 0.14 -0.05 -0.18 -0.55 8.29 7.66 1tmwA16 TYR 137 HA -0.01 0.13 0.36 -0.75 4.56 4.29 1tmwA16 TYR 137 HB2 -0.01 -0.05 0.08 -0.04 3.06 3.04 1tmwA16 TYR 137 HB3 -0.01 -0.04 0.06 -0.04 2.98 2.96 1tmwA16 TYR 137 HD2 -0.00 -0.02 -0.12 -0.04 7.15 6.97 1tmwA16 TYR 137 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1tmwA16 ASP 138 H 0.14 0.01 -0.04 -0.55 8.40 7.97 1tmwA16 ASP 138 HA 0.10 0.09 0.62 -0.75 4.63 4.69 1tmwA16 ASP 138 HB2 0.08 0.01 0.05 -0.04 2.71 2.81 1tmwA16 ASP 138 HB3 0.04 0.05 -0.09 -0.04 2.70 2.66 1tmwA16 ALA 139 H 0.03 -0.09 0.06 -0.55 8.40 7.85 1tmwA16 ALA 139 HA 0.00 0.12 0.43 -0.75 4.34 4.14 1tmwA16 ALA 139 HB3 -0.01 0.06 -0.05 -0.04 1.41 1.36 1tmwA16 GLN 140 H 0.00 0.21 0.12 -0.55 8.47 8.26 1tmwA16 GLN 140 HA 0.00 0.25 0.88 -0.75 4.36 4.73 1tmwA16 GLN 140 HB2 -0.00 0.03 0.09 -0.04 2.15 2.22 1tmwA16 GLN 140 HB3 -0.00 0.01 0.21 -0.04 2.02 2.20 1tmwA16 GLN 140 HG2 -0.00 0.02 0.01 -0.04 2.40 2.39 1tmwA16 GLN 140 HG3 -0.00 0.07 -0.21 -0.04 2.39 2.20 1tmwA16 GLN 140 HE21 -0.01 0.01 -0.15 -0.04 6.97 6.78 1tmwA16 GLN 140 HE22 -0.01 0.05 -0.05 -0.04 7.69 7.64 1tmwA16 THR 141 H 0.02 -0.07 -0.16 -0.55 8.28 7.52 1tmwA16 THR 141 HA 0.01 0.20 0.66 -0.75 4.39 4.51 1tmwA16 THR 141 HB 0.03 0.00 0.18 -0.04 4.32 4.50 1tmwA16 THR 141 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 1tmwA16 GLU 142 H 0.01 0.35 -0.55 -0.55 8.60 7.85 1tmwA16 GLU 142 HA 0.01 0.21 0.52 -0.75 4.29 4.27 1tmwA16 GLU 142 HB2 0.00 0.00 -0.17 -0.04 2.09 1.89 1tmwA16 GLU 142 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 1tmwA16 GLU 142 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 1tmwA16 GLU 142 HG3 0.01 0.11 -0.47 -0.04 2.34 1.94