============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 2 1.000 14.189 36.693 70.788 -99.200 -91.000 HIS 8 0.900 18.428 34.349 89.503 -99.200 -91.000 TYR 11 0.840 8.131 39.305 93.285 -99.200 -91.000 PHE 12 1.000 8.254 43.766 102.523 -99.200 -91.000 TRP 55 1.040 6.117 14.296 83.391 -99.200 -91.000 TRP6 55 1.020 7.272 16.175 84.257 -99.200 -91.000 TYR 63 0.840 14.398 19.738 78.288 -99.200 -91.000 PHE 75 1.000 28.787 19.820 63.612 -99.200 -91.000 HIS 79 0.900 29.391 22.707 61.123 -99.200 -91.000 PHE 92 1.000 21.725 10.976 71.980 -99.200 -91.000 TYR 99 0.840 26.600 16.810 81.127 -99.200 -91.000 HIS 114 0.900 4.689 18.346 72.488 -99.200 -91.000 TYR 121 0.840 3.220 33.825 82.615 -99.200 -91.000 PHE 122 1.000 6.010 30.226 75.243 -99.200 -91.000 PHE 153 1.000 9.300 22.097 84.798 -99.200 -91.000 PHE 154 1.000 16.095 18.052 82.693 -99.200 -91.000 TYR 160 0.840 22.621 22.365 90.058 -99.200 -91.000 TYR 173 0.840 29.752 16.969 75.309 -99.200 -91.000 PHE 181 1.000 45.718 16.495 61.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lwnG1 ASN 8 HA 0.03 -0.00 0.21 -0.75 4.76 4.25 3lwnG1 ASN 8 HB2 0.07 -0.04 0.10 -0.04 2.88 2.97 3lwnG1 ASN 8 HB3 0.05 -0.28 0.02 -0.04 2.79 2.54 3lwnG1 ASN 8 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 3lwnG1 ASN 8 HD22 0.02 0.01 0.06 -0.04 7.74 7.79 3lwnG1 PHE 9 H 0.20 0.08 0.12 -0.55 8.34 8.19 3lwnG1 PHE 9 HA -0.00 0.25 0.50 -0.75 4.62 4.61 3lwnG1 PHE 9 HB2 -0.00 -0.06 0.16 -0.04 3.15 3.20 3lwnG1 PHE 9 HB3 0.00 -0.02 0.16 -0.04 3.06 3.16 3lwnG1 PHE 9 HD2 0.00 0.05 -0.03 -0.04 7.28 7.26 3lwnG1 PHE 9 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 3lwnG1 PHE 9 HZ 0.03 -0.06 -0.13 -0.04 7.32 7.12 3lwnG1 GLY 10 H -0.23 0.67 0.41 -0.55 8.43 8.74 3lwnG1 GLY 10 HA2 -0.46 0.13 0.93 -0.51 4.01 4.10 3lwnG1 GLY 10 HA3 -0.23 0.03 0.37 -0.51 4.01 3.67 3lwnG1 ILE 11 H -0.32 0.27 0.23 -0.55 8.25 7.89 3lwnG1 ILE 11 HA -0.14 0.34 1.03 -0.75 4.18 4.65 3lwnG1 ILE 11 HB -0.06 -0.04 -0.11 -0.04 1.89 1.64 3lwnG1 ILE 11 HG12 -0.19 0.02 -0.18 -0.04 1.49 1.10 3lwnG1 ILE 11 HG13 -0.59 -0.08 -0.09 -0.04 1.21 0.42 3lwnG1 ILE 11 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 3lwnG1 ILE 11 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.83 3lwnG1 SER 12 H -0.03 0.67 0.32 -0.55 8.46 8.88 3lwnG1 SER 12 HA -0.01 0.07 0.56 -0.75 4.49 4.34 3lwnG1 SER 12 HB2 -0.01 0.05 0.11 -0.04 3.95 4.06 3lwnG1 SER 12 HB3 -0.03 0.09 0.04 -0.04 3.93 3.99 3lwnG1 LEU 13 H 0.02 0.16 0.21 -0.55 8.37 8.22 3lwnG1 LEU 13 HA 0.02 0.29 1.00 -0.75 4.35 4.91 3lwnG1 LEU 13 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 3lwnG1 LEU 13 HB3 0.05 0.00 0.02 -0.04 1.64 1.68 3lwnG1 LEU 13 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 3lwnG1 LEU 13 HD13 0.03 0.02 -0.19 -0.04 0.93 0.75 3lwnG1 LEU 13 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 3lwnG1 SER 14 H 0.00 0.48 0.39 -0.55 8.46 8.78 3lwnG1 SER 14 HA 0.12 0.08 0.38 -0.75 4.49 4.32 3lwnG1 SER 14 HB2 0.05 0.02 0.10 -0.04 3.95 4.08 3lwnG1 SER 14 HB3 0.03 0.17 0.02 -0.04 3.93 4.11 3lwnG1 HIS 15 H 0.20 0.23 0.18 -0.55 8.41 8.48 3lwnG1 HIS 15 HA 0.03 0.23 1.11 -0.75 4.63 5.25 3lwnG1 HIS 15 HB2 0.02 0.01 0.16 -0.04 3.26 3.40 3lwnG1 HIS 15 HB3 0.03 0.05 -0.03 -0.04 3.20 3.21 3lwnG1 HIS 15 HD2 0.02 -0.07 -0.18 -0.04 6.97 6.70 3lwnG1 HIS 15 HE1 0.03 0.01 -0.07 -0.04 7.75 7.67 3lwnG1 LYS 16 H 0.02 0.51 0.38 -0.55 8.42 8.77 3lwnG1 LYS 16 HA 0.00 0.20 0.92 -0.75 4.32 4.68 3lwnG1 LYS 16 HB2 -0.05 0.03 -0.00 -0.04 1.87 1.80 3lwnG1 LYS 16 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.74 3lwnG1 LYS 16 HG2 -0.34 -0.04 -0.48 -0.04 1.46 0.55 3lwnG1 LYS 16 HG3 -0.20 0.08 -0.05 -0.04 1.46 1.25 3lwnG1 LYS 16 HD2 -0.21 0.02 -0.07 -0.04 1.69 1.39 3lwnG1 LYS 16 HD3 -0.45 -0.08 -0.10 -0.04 1.68 1.01 3lwnG1 LYS 16 HE2 -1.75 -0.08 -0.10 -0.04 2.99 1.02 3lwnG1 LYS 16 HE3 -0.48 0.10 -0.10 -0.04 2.99 2.47 3lwnG1 ARG 17 H -0.01 0.26 0.13 -0.55 8.46 8.29 3lwnG1 ARG 17 HA 0.11 0.23 0.84 -0.75 4.34 4.76 3lwnG1 ARG 17 HB2 0.05 -0.03 -0.08 -0.04 1.90 1.80 3lwnG1 ARG 17 HB3 0.03 -0.02 0.11 -0.04 1.80 1.87 3lwnG1 ARG 17 HG2 0.05 0.08 -0.22 -0.04 1.67 1.54 3lwnG1 ARG 17 HG3 0.05 0.12 -0.09 -0.04 1.67 1.71 3lwnG1 ARG 17 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.12 3lwnG1 ARG 17 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 3lwnG1 TYR 18 H 0.33 0.62 0.14 -0.55 8.29 8.82 3lwnG1 TYR 18 HA 0.07 0.16 0.60 -0.75 4.56 4.63 3lwnG1 TYR 18 HB2 0.05 0.02 0.09 -0.04 3.06 3.18 3lwnG1 TYR 18 HB3 0.09 -0.11 0.13 -0.04 2.98 3.04 3lwnG1 TYR 18 HD2 0.05 0.08 -0.01 -0.04 7.15 7.22 3lwnG1 TYR 18 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.76 3lwnG1 PHE 19 H 0.36 0.15 0.15 -0.55 8.34 8.44 3lwnG1 PHE 19 HA 0.05 0.13 0.34 -0.75 4.62 4.39 3lwnG1 PHE 19 HB2 0.06 0.02 0.15 -0.04 3.15 3.34 3lwnG1 PHE 19 HB3 0.08 -0.04 0.09 -0.04 3.06 3.14 3lwnG1 PHE 19 HD2 0.03 -0.02 -0.04 -0.04 7.28 7.22 3lwnG1 PHE 19 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 3lwnG1 PHE 19 HZ 0.02 0.01 -0.00 -0.04 7.32 7.30 3lwnG1 SER 20 H 0.19 -0.04 -0.37 -0.55 8.46 7.69 3lwnG1 SER 20 HA -0.07 0.13 0.29 -0.75 4.49 4.09 3lwnG1 SER 20 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 3lwnG1 SER 20 HB3 0.07 0.02 0.06 -0.04 3.93 4.04 3lwnG1 GLY 21 H 0.04 0.47 -0.39 -0.55 8.43 8.00 3lwnG1 GLY 21 HA2 -0.01 0.06 0.27 -0.51 4.01 3.82 3lwnG1 GLY 21 HA3 -0.03 0.19 0.82 -0.51 4.01 4.48 3lwnG1 LYS 22 H 0.04 -0.03 -0.27 -0.55 8.42 7.60 3lwnG1 LYS 22 HA 0.04 0.12 0.38 -0.75 4.32 4.11 3lwnG1 LYS 22 HB2 0.00 -0.10 0.03 -0.04 1.87 1.76 3lwnG1 LYS 22 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 3lwnG1 LYS 22 HG2 0.00 0.07 -0.04 -0.04 1.46 1.45 3lwnG1 LYS 22 HG3 0.00 0.00 -0.10 -0.04 1.46 1.32 3lwnG1 LYS 22 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.56 3lwnG1 LYS 22 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 3lwnG1 LYS 22 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 3lwnG1 LYS 22 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3lwnG1 VAL 23 H 0.07 0.19 0.24 -0.55 8.24 8.19 3lwnG1 VAL 23 HA 0.16 0.32 1.28 -0.75 4.13 5.13 3lwnG1 VAL 23 HB 0.12 0.09 -0.00 -0.04 2.12 2.30 3lwnG1 VAL 23 HG13 0.07 0.01 -0.08 -0.04 0.97 0.92 3lwnG1 VAL 23 HG23 0.14 -0.02 -0.12 -0.04 0.95 0.90 3lwnG1 ASP 24 H 0.11 0.72 0.44 -0.55 8.40 9.12 3lwnG1 ASP 24 HA 0.04 0.11 0.92 -0.75 4.63 4.95 3lwnG1 ASP 24 HB2 0.19 0.05 -0.14 -0.04 2.71 2.77 3lwnG1 ASP 24 HB3 0.17 0.02 0.01 -0.04 2.70 2.87 3lwnG1 GLU 25 H -0.04 0.08 0.23 -0.55 8.60 8.32 3lwnG1 GLU 25 HA -0.34 0.33 1.16 -0.75 4.29 4.68 3lwnG1 GLU 25 HB2 -0.32 0.02 0.09 -0.04 2.09 1.83 3lwnG1 GLU 25 HB3 -0.09 -0.09 0.19 -0.04 1.99 1.96 3lwnG1 GLU 25 HG2 -0.09 0.03 -0.09 -0.04 2.34 2.14 3lwnG1 GLU 25 HG3 -0.43 0.08 -0.00 -0.04 2.34 1.94 3lwnG1 ILE 26 H -0.05 0.58 0.33 -0.55 8.25 8.56 3lwnG1 ILE 26 HA 0.04 0.17 0.88 -0.75 4.18 4.52 3lwnG1 ILE 26 HB 0.01 0.03 0.08 -0.04 1.89 1.97 3lwnG1 ILE 26 HG12 0.01 -0.00 -0.03 -0.04 1.49 1.42 3lwnG1 ILE 26 HG13 0.01 0.05 -0.07 -0.04 1.21 1.15 3lwnG1 ILE 26 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 3lwnG1 ILE 26 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.74 3lwnG1 ILE 27 H 0.06 0.76 0.39 -0.55 8.25 8.91 3lwnG1 ILE 27 HA 0.03 0.19 0.97 -0.75 4.18 4.62 3lwnG1 ILE 27 HB 0.07 -0.08 0.21 -0.04 1.89 2.05 3lwnG1 ILE 27 HG12 0.05 0.03 -0.12 -0.04 1.49 1.41 3lwnG1 ILE 27 HG13 0.06 -0.00 -0.21 -0.04 1.21 1.01 3lwnG1 ILE 27 HG23 0.08 0.01 -0.16 -0.04 0.93 0.82 3lwnG1 ILE 27 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.82 3lwnG1 ARG 28 H 0.02 0.81 0.29 -0.55 8.46 9.02 3lwnG1 ARG 28 HA 0.02 0.07 0.55 -0.75 4.34 4.22 3lwnG1 ARG 28 HB2 0.01 -0.05 -0.01 -0.04 1.90 1.81 3lwnG1 ARG 28 HB3 -0.00 -0.05 0.17 -0.04 1.80 1.88 3lwnG1 ARG 28 HG2 -0.00 0.07 -0.28 -0.04 1.67 1.42 3lwnG1 ARG 28 HG3 0.01 -0.05 -0.13 -0.04 1.67 1.45 3lwnG1 ARG 28 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.02 3lwnG1 ARG 28 HD3 -0.01 -0.00 -0.12 -0.04 3.22 3.05 3lwnG1 CYS 29 H 0.03 0.68 0.43 -0.55 8.50 9.10 3lwnG1 CYS 29 HA 0.00 0.30 1.16 -0.75 4.58 5.29 3lwnG1 CYS 29 HB2 0.08 -0.07 0.06 -0.04 2.97 3.01 3lwnG1 CYS 29 HB3 0.26 0.03 0.04 -0.04 2.97 3.27 3lwnG1 THR 30 H -0.04 0.80 0.41 -0.55 8.28 8.91 3lwnG1 THR 30 HA 0.03 0.31 0.98 -0.75 4.39 4.95 3lwnG1 THR 30 HB -0.00 0.19 -0.10 -0.04 4.32 4.37 3lwnG1 THR 30 HG23 -0.01 -0.03 -0.27 -0.04 1.22 0.86 3lwnG1 MET 31 H 0.05 0.60 -0.07 -0.55 8.47 8.49 3lwnG1 MET 31 HA 0.13 0.03 0.68 -0.75 4.52 4.61 3lwnG1 MET 31 HB2 0.10 -0.04 -0.08 -0.04 2.15 2.09 3lwnG1 MET 31 HB3 0.04 0.06 0.23 -0.04 2.03 2.33 3lwnG1 MET 31 HG2 0.02 0.14 0.07 -0.04 2.63 2.81 3lwnG1 MET 31 HG3 0.04 -0.05 -0.06 -0.04 2.56 2.45 3lwnG1 MET 31 HE3 -0.07 0.01 -0.09 -0.04 2.10 1.91 3lwnG1 GLY 32 H 0.04 0.19 -0.18 -0.55 8.43 7.93 3lwnG1 GLY 32 HA2 0.02 0.06 0.31 -0.51 4.01 3.88 3lwnG1 GLY 32 HA3 0.02 0.01 0.55 -0.51 4.01 4.08 3lwnG1 LYS 33 H 0.01 0.09 0.22 -0.55 8.42 8.19 3lwnG1 LYS 33 HA 0.00 0.17 0.65 -0.75 4.32 4.39 3lwnG1 LYS 33 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 3lwnG1 LYS 33 HB3 0.00 0.00 0.06 -0.04 1.79 1.81 3lwnG1 LYS 33 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 3lwnG1 LYS 33 HG3 0.00 0.01 0.01 -0.04 1.46 1.43 3lwnG1 LYS 33 HD2 0.00 0.01 -0.05 -0.04 1.69 1.60 3lwnG1 LYS 33 HD3 0.00 0.11 -0.42 -0.04 1.68 1.33 3lwnG1 LYS 33 HE2 0.00 0.05 -0.13 -0.04 2.99 2.87 3lwnG1 LYS 33 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 3lwnG1 ARG 34 H 0.01 0.15 0.05 -0.55 8.46 8.13 3lwnG1 ARG 34 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 3lwnG1 ARG 34 HB2 0.01 0.02 0.18 -0.04 1.90 2.06 3lwnG1 ARG 34 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 3lwnG1 ARG 34 HG2 0.00 -0.05 -0.17 -0.04 1.67 1.41 3lwnG1 ARG 34 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.60 3lwnG1 ARG 34 HD2 -0.01 0.16 -0.05 -0.04 3.22 3.28 3lwnG1 ARG 34 HD3 -0.01 -0.09 -0.00 -0.04 3.22 3.08 3lwnG1 ILE 35 H 0.01 0.15 0.19 -0.55 8.25 8.04 3lwnG1 ILE 35 HA 0.01 0.31 0.97 -0.75 4.18 4.71 3lwnG1 ILE 35 HB 0.01 -0.07 0.14 -0.04 1.89 1.93 3lwnG1 ILE 35 HG12 0.00 -0.03 -0.09 -0.04 1.49 1.32 3lwnG1 ILE 35 HG13 0.00 0.17 -0.39 -0.04 1.21 0.95 3lwnG1 ILE 35 HG23 0.01 -0.03 -0.24 -0.04 0.93 0.63 3lwnG1 ILE 35 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 3lwnG1 VAL 36 H 0.02 0.77 0.26 -0.55 8.24 8.73 3lwnG1 VAL 36 HA -0.00 0.14 1.01 -0.75 4.13 4.52 3lwnG1 VAL 36 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 3lwnG1 VAL 36 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 3lwnG1 VAL 36 HG23 -0.02 0.00 -0.24 -0.04 0.95 0.66 3lwnG1 LYS 37 H 0.01 0.17 0.15 -0.55 8.42 8.20 3lwnG1 LYS 37 HA 0.03 0.21 0.77 -0.75 4.32 4.57 3lwnG1 LYS 37 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 3lwnG1 LYS 37 HB3 0.04 -0.05 -0.06 -0.04 1.79 1.68 3lwnG1 LYS 37 HG2 0.02 0.04 -0.22 -0.04 1.46 1.26 3lwnG1 LYS 37 HG3 0.02 0.04 -0.16 -0.04 1.46 1.31 3lwnG1 LYS 37 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 3lwnG1 LYS 37 HD3 0.02 -0.04 -0.10 -0.04 1.68 1.52 3lwnG1 LYS 37 HE2 0.01 0.02 -0.12 -0.04 2.99 2.86 3lwnG1 LYS 37 HE3 0.01 0.04 -0.09 -0.04 2.99 2.90 3lwnG1 ILE 38 H 0.05 0.37 0.24 -0.55 8.25 8.35 3lwnG1 ILE 38 HA 0.05 0.14 0.88 -0.75 4.18 4.49 3lwnG1 ILE 38 HB 0.07 -0.03 0.16 -0.04 1.89 2.06 3lwnG1 ILE 38 HG12 -0.12 -0.00 -0.12 -0.04 1.49 1.20 3lwnG1 ILE 38 HG13 -0.01 0.09 -0.36 -0.04 1.21 0.89 3lwnG1 ILE 38 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 3lwnG1 ILE 38 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.81 3lwnG1 SER 39 H 0.39 0.20 0.14 -0.55 8.46 8.64 3lwnG1 SER 39 HA 0.13 0.17 0.71 -0.75 4.49 4.74 3lwnG1 SER 39 HB2 0.16 0.14 0.04 -0.04 3.95 4.24 3lwnG1 SER 39 HB3 0.21 0.04 0.18 -0.04 3.93 4.32 3lwnG1 SER 40 H 0.08 0.54 0.31 -0.55 8.46 8.85 3lwnG1 SER 40 HA 0.12 0.09 0.47 -0.75 4.49 4.42 3lwnG1 SER 40 HB2 0.03 -0.19 0.27 -0.04 3.95 4.02 3lwnG1 SER 40 HB3 0.06 0.03 0.04 -0.04 3.93 4.03 3lwnG1 THR 41 H 0.06 0.07 0.05 -0.55 8.28 7.91 3lwnG1 THR 41 HA 0.04 0.13 0.39 -0.75 4.39 4.20 3lwnG1 THR 41 HB 0.01 -0.04 0.08 -0.04 4.32 4.33 3lwnG1 THR 41 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 3lwnG1 LYS 42 H 0.03 0.00 -0.41 -0.55 8.42 7.48 3lwnG1 LYS 42 HA -0.11 0.08 0.22 -0.75 4.32 3.76 3lwnG1 LYS 42 HB2 -0.12 -0.03 0.13 -0.04 1.87 1.81 3lwnG1 LYS 42 HB3 -0.72 0.03 -0.00 -0.04 1.79 1.05 3lwnG1 LYS 42 HG2 -0.15 0.01 0.00 -0.04 1.46 1.28 3lwnG1 LYS 42 HG3 -0.11 -0.01 0.03 -0.04 1.46 1.32 3lwnG1 LYS 42 HD2 -0.19 0.04 0.01 -0.04 1.69 1.50 3lwnG1 LYS 42 HD3 -0.29 0.03 0.01 -0.04 1.68 1.40 3lwnG1 LYS 42 HE2 -0.49 0.04 -0.00 -0.04 2.99 2.49 3lwnG1 LYS 42 HE3 -1.30 -0.02 -0.04 -0.04 2.99 1.59 3lwnG1 ILE 43 H 0.13 0.46 -0.10 -0.55 8.25 8.19 3lwnG1 ILE 43 HA 0.10 -0.02 0.43 -0.75 4.18 3.94 3lwnG1 ILE 43 HB 0.39 -0.01 0.10 -0.04 1.89 2.32 3lwnG1 ILE 43 HG12 0.12 0.02 0.03 -0.04 1.49 1.63 3lwnG1 ILE 43 HG13 0.04 0.01 -0.00 -0.04 1.21 1.21 3lwnG1 ILE 43 HG23 0.15 0.03 0.03 -0.04 0.93 1.11 3lwnG1 ILE 43 HD13 0.18 -0.02 0.11 -0.04 0.88 1.10 3lwnG1 ASN 44 H 0.10 0.57 -0.24 -0.55 8.53 8.42 3lwnG1 ASN 44 HA 0.28 0.04 0.53 -0.75 4.76 4.85 3lwnG1 ASN 44 HB2 0.12 0.05 0.10 -0.04 2.88 3.11 3lwnG1 ASN 44 HB3 0.26 -0.00 0.04 -0.04 2.79 3.04 3lwnG1 ASN 44 HD21 0.11 -0.06 -0.14 -0.04 7.03 6.90 3lwnG1 ASN 44 HD22 0.07 0.01 -0.11 -0.04 7.74 7.67 3lwnG1 THR 45 H 0.04 0.53 -0.08 -0.55 8.28 8.21 3lwnG1 THR 45 HA 0.03 0.05 0.39 -0.75 4.39 4.10 3lwnG1 THR 45 HB -0.04 0.09 0.17 -0.04 4.32 4.50 3lwnG1 THR 45 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 3lwnG1 SER 46 H -0.02 0.45 -0.07 -0.55 8.46 8.28 3lwnG1 SER 46 HA -0.03 0.02 0.33 -0.75 4.49 4.06 3lwnG1 SER 46 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.00 3lwnG1 SER 46 HB3 0.01 0.05 0.20 -0.04 3.93 4.14 3lwnG1 ILE 47 H -0.04 0.54 -0.16 -0.55 8.25 8.05 3lwnG1 ILE 47 HA -0.14 -0.03 0.37 -0.75 4.18 3.62 3lwnG1 ILE 47 HB -0.29 0.15 0.16 -0.04 1.89 1.87 3lwnG1 ILE 47 HG12 -0.24 -0.07 -0.08 -0.04 1.49 1.06 3lwnG1 ILE 47 HG13 -0.13 0.04 0.08 -0.04 1.21 1.16 3lwnG1 ILE 47 HG23 -0.69 -0.03 -0.13 -0.04 0.93 0.05 3lwnG1 ILE 47 HD13 -0.37 -0.03 -0.08 -0.04 0.88 0.37 3lwnG1 LEU 48 H 0.06 0.64 -0.10 -0.55 8.37 8.42 3lwnG1 LEU 48 HA -0.09 -0.05 0.26 -0.75 4.35 3.72 3lwnG1 LEU 48 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 3lwnG1 LEU 48 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 3lwnG1 LEU 48 HG 0.39 0.12 0.10 -0.04 1.64 2.22 3lwnG1 LEU 48 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 3lwnG1 LEU 48 HD23 0.17 -0.02 -0.00 -0.04 0.89 1.00 3lwnG1 SER 49 H -0.05 0.64 -0.20 -0.55 8.46 8.31 3lwnG1 SER 49 HA -0.07 -0.01 0.39 -0.75 4.49 4.04 3lwnG1 SER 49 HB2 -0.04 0.18 0.14 -0.04 3.95 4.19 3lwnG1 SER 49 HB3 -0.05 -0.02 0.00 -0.04 3.93 3.82 3lwnG1 SER 50 H -0.08 0.68 0.11 -0.55 8.46 8.63 3lwnG1 SER 50 HA -0.07 0.01 0.59 -0.75 4.49 4.26 3lwnG1 SER 50 HB2 -0.10 0.08 0.16 -0.04 3.95 4.06 3lwnG1 SER 50 HB3 -0.08 -0.04 -0.02 -0.04 3.93 3.75 3lwnG1 VAL 51 H -0.24 0.67 -0.09 -0.55 8.24 8.03 3lwnG1 VAL 51 HA -0.38 -0.06 0.41 -0.75 4.13 3.34 3lwnG1 VAL 51 HB -0.53 0.21 0.17 -0.04 2.12 1.93 3lwnG1 VAL 51 HG13 -1.10 -0.01 -0.09 -0.04 0.97 -0.28 3lwnG1 VAL 51 HG23 -1.07 -0.03 0.00 -0.04 0.95 -0.19 3lwnG1 SER 52 H -0.18 0.48 -0.17 -0.55 8.46 8.05 3lwnG1 SER 52 HA -0.13 0.23 0.36 -0.75 4.49 4.20 3lwnG1 SER 52 HB2 -0.08 0.04 0.17 -0.04 3.95 4.04 3lwnG1 SER 52 HB3 -0.07 -0.10 -0.10 -0.04 3.93 3.63 3lwnG1 GLU 53 H -0.08 0.68 0.05 -0.55 8.60 8.70 3lwnG1 GLU 53 HA -0.04 -0.03 0.37 -0.75 4.29 3.83 3lwnG1 GLU 53 HB2 -0.04 -0.08 0.10 -0.04 2.09 2.03 3lwnG1 GLU 53 HB3 -0.06 0.16 0.21 -0.04 1.99 2.27 3lwnG1 GLU 53 HG2 -0.04 0.06 -0.30 -0.04 2.34 2.02 3lwnG1 GLU 53 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.21 3lwnG1 GLN 54 H -0.09 0.43 -0.36 -0.55 8.47 7.91 3lwnG1 GLN 54 HA -0.03 0.07 0.58 -0.75 4.36 4.23 3lwnG1 GLN 54 HB2 -0.08 0.09 0.14 -0.04 2.15 2.26 3lwnG1 GLN 54 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.91 3lwnG1 GLN 54 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 3lwnG1 GLN 54 HG3 -0.03 -0.02 -0.10 -0.04 2.39 2.20 3lwnG1 GLN 54 HE21 -0.04 -0.12 -0.03 -0.04 6.97 6.73 3lwnG1 GLN 54 HE22 -0.05 0.06 0.04 -0.04 7.69 7.70 3lwnG1 ILE 55 H -0.10 0.53 0.16 -0.55 8.25 8.29 3lwnG1 ILE 55 HA -0.01 0.10 0.52 -0.75 4.18 4.03 3lwnG1 ILE 55 HB 0.03 -0.08 0.09 -0.04 1.89 1.90 3lwnG1 ILE 55 HG12 -0.01 0.02 -0.42 -0.04 1.49 1.04 3lwnG1 ILE 55 HG13 0.05 -0.17 -0.04 -0.04 1.21 1.01 3lwnG1 ILE 55 HG23 -0.03 0.00 0.06 -0.04 0.93 0.93 3lwnG1 ILE 55 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.61 3lwnG1 GLY 56 H -0.06 0.53 0.02 -0.55 8.43 8.38 3lwnG1 GLY 56 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 3lwnG1 GLY 56 HA3 -0.01 0.09 0.83 -0.51 4.01 4.41 3lwnG1 GLU 57 H -0.02 0.11 0.13 -0.55 8.60 8.28 3lwnG1 GLU 57 HA -0.03 0.11 0.43 -0.75 4.29 4.04 3lwnG1 GLU 57 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 3lwnG1 GLU 57 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.94 3lwnG1 GLU 57 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 3lwnG1 GLU 57 HG3 -0.01 0.02 0.04 -0.04 2.34 2.34 3lwnG1 ASN 58 H 0.00 0.11 -0.07 -0.55 8.53 8.03 3lwnG1 ASN 58 HA 0.02 0.05 0.63 -0.75 4.76 4.70 3lwnG1 ASN 58 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 3lwnG1 ASN 58 HB3 0.03 0.04 0.15 -0.04 2.79 2.96 3lwnG1 ASN 58 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 3lwnG1 ASN 58 HD22 0.02 0.05 0.03 -0.04 7.74 7.79 3lwnG1 ILE 59 H 0.04 0.24 0.30 -0.55 8.25 8.28 3lwnG1 ILE 59 HA 0.08 0.15 0.32 -0.75 4.18 3.96 3lwnG1 ILE 59 HB 0.01 0.22 0.15 -0.04 1.89 2.22 3lwnG1 ILE 59 HG12 0.05 -0.14 0.06 -0.04 1.49 1.41 3lwnG1 ILE 59 HG13 -0.18 0.11 -0.05 -0.04 1.21 1.05 3lwnG1 ILE 59 HG23 0.12 -0.02 -0.06 -0.04 0.93 0.93 3lwnG1 ILE 59 HD13 -0.13 0.02 0.02 -0.04 0.88 0.75 3lwnG1 THR 60 H 0.08 0.10 -0.13 -0.55 8.28 7.78 3lwnG1 THR 60 HA 0.10 0.09 0.30 -0.75 4.39 4.12 3lwnG1 THR 60 HB 0.06 -0.00 0.03 -0.04 4.32 4.36 3lwnG1 THR 60 HG23 0.04 0.02 -0.13 -0.04 1.22 1.11 3lwnG1 ASP 61 H 0.11 0.20 -0.21 -0.55 8.40 7.95 3lwnG1 ASP 61 HA 0.06 0.11 0.46 -0.75 4.63 4.51 3lwnG1 ASP 61 HB2 0.10 0.05 0.05 -0.04 2.71 2.87 3lwnG1 ASP 61 HB3 0.07 0.03 -0.01 -0.04 2.70 2.75 3lwnG1 TRP 62 H 0.31 0.19 -0.10 -0.55 7.97 7.82 3lwnG1 TRP 62 HA 0.04 0.03 0.59 -0.75 4.62 4.52 3lwnG1 TRP 62 HB2 0.03 0.03 0.12 -0.04 3.23 3.38 3lwnG1 TRP 62 HB3 0.03 0.23 0.19 -0.04 3.23 3.64 3lwnG1 TRP 62 HD1 0.03 0.03 0.04 -0.04 7.22 7.29 3lwnG1 TRP 62 HE1 0.03 -0.07 -0.01 -0.04 10.20 10.11 3lwnG1 TRP 62 HE3 0.05 0.11 -0.11 -0.04 7.59 7.60 3lwnG1 TRP 62 HZ2 0.02 -0.10 -0.11 -0.04 7.44 7.21 3lwnG1 TRP 62 HZ3 0.15 0.07 -0.09 -0.04 7.13 7.22 3lwnG1 TRP 62 HH2 0.40 -0.01 -0.09 -0.04 7.19 7.45 3lwnG1 LYS 63 H 0.34 0.60 -0.10 -0.55 8.42 8.70 3lwnG1 LYS 63 HA -0.28 -0.04 0.34 -0.75 4.32 3.59 3lwnG1 LYS 63 HB2 0.14 0.03 0.13 -0.04 1.87 2.13 3lwnG1 LYS 63 HB3 0.01 0.06 0.07 -0.04 1.79 1.88 3lwnG1 LYS 63 HG2 0.21 -0.07 0.03 -0.04 1.46 1.58 3lwnG1 LYS 63 HG3 0.63 -0.03 -0.01 -0.04 1.46 2.01 3lwnG1 LYS 63 HD2 0.11 -0.09 0.00 -0.04 1.69 1.68 3lwnG1 LYS 63 HD3 0.03 0.16 0.14 -0.04 1.68 1.97 3lwnG1 LYS 63 HE2 0.22 -0.07 -0.04 -0.04 2.99 3.05 3lwnG1 LYS 63 HE3 0.19 -0.10 -0.00 -0.04 2.99 3.05 3lwnG1 ASN 64 H 0.01 0.55 -0.09 -0.55 8.53 8.46 3lwnG1 ASN 64 HA -0.04 0.07 0.70 -0.75 4.76 4.75 3lwnG1 ASN 64 HB2 0.00 -0.02 0.17 -0.04 2.88 2.99 3lwnG1 ASN 64 HB3 0.00 0.02 0.08 -0.04 2.79 2.86 3lwnG1 ASN 64 HD21 0.03 -0.08 -0.06 -0.04 7.03 6.88 3lwnG1 ASN 64 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 3lwnG1 ASP 65 H -0.08 0.47 -0.23 -0.55 8.40 8.01 3lwnG1 ASP 65 HA -0.05 0.08 0.77 -0.75 4.63 4.68 3lwnG1 ASP 65 HB2 -0.15 0.09 0.28 -0.04 2.71 2.89 3lwnG1 ASP 65 HB3 -0.10 -0.11 0.04 -0.04 2.70 2.49 3lwnG1 GLU 66 H -0.42 0.76 0.06 -0.55 8.60 8.46 3lwnG1 GLU 66 HA -0.13 -0.11 0.55 -0.75 4.29 3.84 3lwnG1 GLU 66 HB2 -0.66 0.24 0.17 -0.04 2.09 1.79 3lwnG1 GLU 66 HB3 -0.14 -0.09 0.08 -0.04 1.99 1.79 3lwnG1 GLU 66 HG2 -1.03 0.14 0.09 -0.04 2.34 1.49 3lwnG1 GLU 66 HG3 -1.31 0.01 0.02 -0.04 2.34 1.02 3lwnG1 LYS 67 H -0.05 0.56 -0.09 -0.55 8.42 8.29 3lwnG1 LYS 67 HA 0.37 -0.02 0.37 -0.75 4.32 4.28 3lwnG1 LYS 67 HB2 0.01 0.05 0.17 -0.04 1.87 2.07 3lwnG1 LYS 67 HB3 0.07 0.02 -0.05 -0.04 1.79 1.79 3lwnG1 LYS 67 HG2 0.04 -0.06 -0.03 -0.04 1.46 1.37 3lwnG1 LYS 67 HG3 -0.06 0.06 -0.06 -0.04 1.46 1.37 3lwnG1 LYS 67 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3lwnG1 LYS 67 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 3lwnG1 LYS 67 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.94 3lwnG1 LYS 67 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 3lwnG1 LYS 68 H 0.01 0.29 -0.36 -0.55 8.42 7.81 3lwnG1 LYS 68 HA 0.03 0.27 0.63 -0.75 4.32 4.49 3lwnG1 LYS 68 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 3lwnG1 LYS 68 HB3 -0.01 0.08 0.18 -0.04 1.79 2.00 3lwnG1 LYS 68 HG2 -0.00 -0.14 -0.26 -0.04 1.46 1.02 3lwnG1 LYS 68 HG3 0.01 0.12 -0.19 -0.04 1.46 1.36 3lwnG1 LYS 68 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.54 3lwnG1 LYS 68 HD3 -0.01 -0.02 -0.26 -0.04 1.68 1.35 3lwnG1 LYS 68 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.81 3lwnG1 LYS 68 HE3 0.00 0.06 -0.02 -0.04 2.99 3.00 3lwnG1 VAL 69 H -0.02 0.65 0.11 -0.55 8.24 8.43 3lwnG1 VAL 69 HA -0.03 0.01 0.13 -0.75 4.13 3.48 3lwnG1 VAL 69 HB -0.06 -0.00 0.12 -0.04 2.12 2.14 3lwnG1 VAL 69 HG13 -0.04 -0.04 -0.16 -0.04 0.97 0.69 3lwnG1 VAL 69 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 3lwnG1 TYR 70 H 0.05 0.74 0.00 -0.55 8.29 8.54 3lwnG1 TYR 70 HA -0.16 -0.01 0.31 -0.75 4.56 3.93 3lwnG1 TYR 70 HB2 -0.08 -0.11 0.13 -0.04 3.06 2.95 3lwnG1 TYR 70 HB3 -0.65 0.16 0.04 -0.04 2.98 2.48 3lwnG1 TYR 70 HD2 -0.71 -0.04 -0.10 -0.04 7.15 6.26 3lwnG1 TYR 70 HE2 -0.13 -0.05 -0.04 -0.04 6.85 6.60 3lwnG1 VAL 71 H -0.18 0.42 -0.18 -0.55 8.24 7.75 3lwnG1 VAL 71 HA -0.41 -0.01 0.51 -0.75 4.13 3.47 3lwnG1 VAL 71 HB -0.11 0.20 0.05 -0.04 2.12 2.21 3lwnG1 VAL 71 HG13 -0.27 -0.02 -0.07 -0.04 0.97 0.57 3lwnG1 VAL 71 HG23 -0.20 0.00 0.01 -0.04 0.95 0.73 3lwnG1 SER 72 H -0.10 0.45 -0.27 -0.55 8.46 7.99 3lwnG1 SER 72 HA 0.01 0.01 0.47 -0.75 4.49 4.22 3lwnG1 SER 72 HB2 0.00 0.08 0.11 -0.04 3.95 4.10 3lwnG1 SER 72 HB3 0.21 0.17 0.06 -0.04 3.93 4.33 3lwnG1 ARG 73 H -0.19 0.54 -0.16 -0.55 8.46 8.10 3lwnG1 ARG 73 HA -0.12 0.13 0.39 -0.75 4.34 3.99 3lwnG1 ARG 73 HB2 -0.20 0.00 -0.05 -0.04 1.90 1.61 3lwnG1 ARG 73 HB3 -0.52 0.16 0.20 -0.04 1.80 1.61 3lwnG1 ARG 73 HG2 -0.31 -0.05 -0.25 -0.04 1.67 1.02 3lwnG1 ARG 73 HG3 -0.16 0.12 0.06 -0.04 1.67 1.66 3lwnG1 ARG 73 HD2 -0.12 -0.03 0.03 -0.04 3.22 3.06 3lwnG1 ARG 73 HD3 -0.39 -0.07 0.02 -0.04 3.22 2.74 3lwnG1 VAL 74 H -0.47 0.47 -0.15 -0.55 8.24 7.54 3lwnG1 VAL 74 HA -0.24 -0.02 0.41 -0.75 4.13 3.53 3lwnG1 VAL 74 HB -0.34 0.18 0.14 -0.04 2.12 2.06 3lwnG1 VAL 74 HG13 -0.18 -0.02 -0.13 -0.04 0.97 0.61 3lwnG1 VAL 74 HG23 -0.56 0.06 0.07 -0.04 0.95 0.47 3lwnG1 VAL 75 H -0.28 0.54 -0.13 -0.55 8.24 7.82 3lwnG1 VAL 75 HA -0.28 -0.01 0.42 -0.75 4.13 3.50 3lwnG1 VAL 75 HB -0.55 0.15 0.13 -0.04 2.12 1.82 3lwnG1 VAL 75 HG13 -0.90 -0.02 -0.14 -0.04 0.97 -0.13 3lwnG1 VAL 75 HG23 -0.53 0.07 0.02 -0.04 0.95 0.47 3lwnG1 ASN 76 H -0.08 0.60 -0.23 -0.55 8.53 8.28 3lwnG1 ASN 76 HA 0.04 -0.03 0.37 -0.75 4.76 4.39 3lwnG1 ASN 76 HB2 0.02 0.19 0.23 -0.04 2.88 3.29 3lwnG1 ASN 76 HB3 0.02 -0.09 0.05 -0.04 2.79 2.73 3lwnG1 ASN 76 HD21 0.02 0.39 0.08 -0.04 7.03 7.47 3lwnG1 ASN 76 HD22 0.05 0.43 0.03 -0.04 7.74 8.20 3lwnG1 GLN 77 H -0.08 0.89 0.13 -0.55 8.47 8.86 3lwnG1 GLN 77 HA -0.02 -0.04 0.51 -0.75 4.36 4.06 3lwnG1 GLN 77 HB2 -0.10 0.10 0.21 -0.04 2.15 2.32 3lwnG1 GLN 77 HB3 -0.04 -0.05 -0.02 -0.04 2.02 1.86 3lwnG1 GLN 77 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.32 3lwnG1 GLN 77 HG3 -0.08 0.09 0.03 -0.04 2.39 2.38 3lwnG1 GLN 77 HE21 -0.04 -0.07 -0.02 -0.04 6.97 6.80 3lwnG1 GLN 77 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 3lwnG1 CYS 78 H -0.07 0.71 -0.21 -0.55 8.50 8.38 3lwnG1 CYS 78 HA 0.02 -0.01 0.45 -0.75 4.58 4.28 3lwnG1 CYS 78 HB2 -0.07 0.14 0.15 -0.04 2.97 3.15 3lwnG1 CYS 78 HB3 0.01 -0.09 0.03 -0.04 2.97 2.88 3lwnG1 ILE 79 H -0.02 0.58 -0.08 -0.55 8.25 8.17 3lwnG1 ILE 79 HA 0.04 0.01 0.54 -0.75 4.18 4.01 3lwnG1 ILE 79 HB 0.02 0.14 0.22 -0.04 1.89 2.23 3lwnG1 ILE 79 HG12 -0.05 -0.06 0.01 -0.04 1.49 1.35 3lwnG1 ILE 79 HG13 -0.07 0.03 0.01 -0.04 1.21 1.14 3lwnG1 ILE 79 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.79 3lwnG1 ILE 79 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 3lwnG1 ASP 80 H 0.04 0.68 0.04 -0.55 8.40 8.60 3lwnG1 ASP 80 HA 0.06 -0.02 0.47 -0.75 4.63 4.39 3lwnG1 ASP 80 HB2 0.02 0.18 0.24 -0.04 2.71 3.11 3lwnG1 ASP 80 HB3 0.03 -0.05 -0.07 -0.04 2.70 2.57 3lwnG1 LYS 81 H 0.05 0.70 -0.10 -0.55 8.42 8.53 3lwnG1 LYS 81 HA 0.03 -0.01 0.50 -0.75 4.32 4.08 3lwnG1 LYS 81 HB2 0.03 -0.00 0.11 -0.04 1.87 1.96 3lwnG1 LYS 81 HB3 0.07 0.14 0.18 -0.04 1.79 2.13 3lwnG1 LYS 81 HG2 0.04 0.01 -0.16 -0.04 1.46 1.31 3lwnG1 LYS 81 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 3lwnG1 LYS 81 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.63 3lwnG1 LYS 81 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 3lwnG1 LYS 81 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 3lwnG1 LYS 81 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3lwnG1 PHE 82 H 0.23 0.52 -0.19 -0.55 8.34 8.34 3lwnG1 PHE 82 HA 0.11 -0.01 0.34 -0.75 4.62 4.30 3lwnG1 PHE 82 HB2 0.07 -0.00 0.12 -0.04 3.15 3.30 3lwnG1 PHE 82 HB3 0.06 0.10 0.23 -0.04 3.06 3.41 3lwnG1 PHE 82 HD2 0.10 0.02 -0.19 -0.04 7.28 7.17 3lwnG1 PHE 82 HE2 -0.10 0.01 -0.07 -0.04 7.38 7.18 3lwnG1 PHE 82 HZ -0.38 0.01 -0.06 -0.04 7.32 6.85 3lwnG1 CYS 83 H 0.32 0.71 0.05 -0.55 8.50 9.04 3lwnG1 CYS 83 HA 0.25 0.03 0.49 -0.75 4.58 4.60 3lwnG1 CYS 83 HB2 0.11 0.01 0.17 -0.04 2.97 3.21 3lwnG1 CYS 83 HB3 0.10 0.03 0.11 -0.04 2.97 3.18 3lwnG1 ALA 84 H 0.05 0.76 -0.19 -0.55 8.40 8.48 3lwnG1 ALA 84 HA 0.00 -0.05 0.45 -0.75 4.34 3.99 3lwnG1 ALA 84 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 3lwnG1 GLU 85 H -0.11 0.61 -0.06 -0.55 8.60 8.50 3lwnG1 GLU 85 HA -0.18 -0.01 0.40 -0.75 4.29 3.76 3lwnG1 GLU 85 HB2 -0.36 0.13 0.20 -0.04 2.09 2.01 3lwnG1 GLU 85 HB3 -0.60 -0.05 -0.01 -0.04 1.99 1.29 3lwnG1 GLU 85 HG2 -0.17 -0.05 0.05 -0.04 2.34 2.13 3lwnG1 GLU 85 HG3 -0.12 -0.04 0.04 -0.04 2.34 2.18 3lwnG1 HIS 86 H -0.18 0.45 -0.18 -0.55 8.41 7.96 3lwnG1 HIS 86 HA -0.14 0.17 0.88 -0.75 4.63 4.79 3lwnG1 HIS 86 HB2 -0.23 -0.00 -0.02 -0.04 3.26 2.97 3lwnG1 HIS 86 HB3 -0.14 -0.05 0.09 -0.04 3.20 3.06 3lwnG1 HIS 86 HD2 -0.18 -0.01 -0.02 -0.04 6.97 6.72 3lwnG1 HIS 86 HE1 -1.04 -0.06 0.00 -0.04 7.75 6.60 3lwnG1 SER 87 H -0.02 0.31 -0.28 -0.55 8.46 7.92 3lwnG1 SER 87 HA 0.01 -0.01 0.33 -0.75 4.49 4.07 3lwnG1 SER 87 HB2 -0.02 0.04 -0.17 -0.04 3.95 3.76 3lwnG1 SER 87 HB3 0.01 0.06 0.09 -0.04 3.93 4.04 3lwnG1 ARG 88 H 0.07 0.49 0.03 -0.55 8.46 8.51 3lwnG1 ARG 88 HA 0.06 0.07 0.76 -0.75 4.34 4.48 3lwnG1 ARG 88 HB2 0.09 0.17 -0.33 -0.04 1.90 1.80 3lwnG1 ARG 88 HB3 0.18 -0.08 -0.10 -0.04 1.80 1.76 3lwnG1 ARG 88 HG2 0.14 -0.03 -0.18 -0.04 1.67 1.56 3lwnG1 ARG 88 HG3 0.07 -0.02 0.04 -0.04 1.67 1.72 3lwnG1 ARG 88 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.17 3lwnG1 ARG 88 HD3 0.05 0.09 -0.04 -0.04 3.22 3.28 3lwnG1 LYS 89 H 0.05 0.14 0.10 -0.55 8.42 8.16 3lwnG1 LYS 89 HA 0.06 0.09 0.77 -0.75 4.32 4.49 3lwnG1 LYS 89 HB2 0.03 0.02 0.06 -0.04 1.87 1.95 3lwnG1 LYS 89 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 3lwnG1 LYS 89 HG2 0.02 -0.01 -0.31 -0.04 1.46 1.13 3lwnG1 LYS 89 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 3lwnG1 LYS 89 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 3lwnG1 LYS 89 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 3lwnG1 LYS 89 HE2 0.01 0.02 -0.03 -0.04 2.99 2.96 3lwnG1 LYS 89 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3lwnG1 ILE 90 H 0.06 0.18 0.10 -0.55 8.25 8.03 3lwnG1 ILE 90 HA 0.02 0.12 0.79 -0.75 4.18 4.36 3lwnG1 ILE 90 HB 0.03 -0.01 0.11 -0.04 1.89 1.98 3lwnG1 ILE 90 HG12 0.10 0.04 -0.12 -0.04 1.49 1.47 3lwnG1 ILE 90 HG13 -0.12 0.01 -0.04 -0.04 1.21 1.01 3lwnG1 ILE 90 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 3lwnG1 ILE 90 HD13 -0.02 0.04 -0.09 -0.04 0.88 0.77 3lwnG1 GLY 91 H 0.00 0.15 0.07 -0.55 8.43 8.11 3lwnG1 GLY 91 HA2 0.01 0.14 0.45 -0.51 4.01 4.10 3lwnG1 GLY 91 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 3lwnG1 ASP 92 H -0.00 0.17 0.17 -0.55 8.40 8.19 3lwnG1 ASP 92 HA -0.01 0.17 0.47 -0.75 4.63 4.51 3lwnG1 ASP 92 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.78 3lwnG1 ASP 92 HB3 -0.02 0.04 0.05 -0.04 2.70 2.72 3lwnG1 ASN 93 H -0.00 0.07 -0.05 -0.55 8.53 8.00 3lwnG1 ASN 93 HA -0.00 0.13 0.49 -0.75 4.76 4.62 3lwnG1 ASN 93 HB2 -0.00 -0.04 0.11 -0.04 2.88 2.90 3lwnG1 ASN 93 HB3 -0.00 0.09 0.02 -0.04 2.79 2.86 3lwnG1 ASN 93 HD21 -0.00 0.05 0.03 -0.04 7.03 7.07 3lwnG1 ASN 93 HD22 -0.00 0.02 0.05 -0.04 7.74 7.77 3lwnG1 LEU 94 H -0.00 0.05 -0.18 -0.55 8.37 7.69 3lwnG1 LEU 94 HA -0.01 0.09 0.33 -0.75 4.35 4.01 3lwnG1 LEU 94 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.66 3lwnG1 LEU 94 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 3lwnG1 LEU 94 HG -0.06 0.01 -0.18 -0.04 1.64 1.36 3lwnG1 LEU 94 HD13 -0.04 0.02 0.01 -0.04 0.93 0.89 3lwnG1 LEU 94 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.75 3lwnG1 ARG 95 H 0.01 0.44 -0.42 -0.55 8.46 7.94 3lwnG1 ARG 95 HA 0.07 0.02 0.34 -0.75 4.34 4.01 3lwnG1 ARG 95 HB2 0.02 0.18 0.06 -0.04 1.90 2.13 3lwnG1 ARG 95 HB3 0.01 0.05 0.10 -0.04 1.80 1.93 3lwnG1 ARG 95 HG2 0.21 -0.06 -0.03 -0.04 1.67 1.75 3lwnG1 ARG 95 HG3 0.12 -0.01 0.03 -0.04 1.67 1.77 3lwnG1 ARG 95 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.09 3lwnG1 ARG 95 HD3 0.03 0.07 0.00 -0.04 3.22 3.27 3lwnG1 LYS 96 H 0.02 0.53 -0.20 -0.55 8.42 8.22 3lwnG1 LYS 96 HA 0.03 -0.07 0.43 -0.75 4.32 3.96 3lwnG1 LYS 96 HB2 -0.03 -0.01 0.15 -0.04 1.87 1.94 3lwnG1 LYS 96 HB3 0.00 0.18 0.28 -0.04 1.79 2.21 3lwnG1 LYS 96 HG2 0.00 0.01 -0.11 -0.04 1.46 1.33 3lwnG1 LYS 96 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 3lwnG1 LYS 96 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 3lwnG1 LYS 96 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.62 3lwnG1 LYS 96 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3lwnG1 LYS 96 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3lwnG1 GLN 97 H 0.03 0.61 -0.00 -0.55 8.47 8.56 3lwnG1 GLN 97 HA 0.03 -0.02 0.52 -0.75 4.36 4.14 3lwnG1 GLN 97 HB2 0.01 0.08 0.18 -0.04 2.15 2.39 3lwnG1 GLN 97 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 3lwnG1 GLN 97 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 3lwnG1 GLN 97 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 3lwnG1 GLN 97 HE21 0.00 0.09 0.03 -0.04 6.97 7.05 3lwnG1 GLN 97 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 3lwnG1 ILE 98 H 0.03 0.79 -0.07 -0.55 8.25 8.46 3lwnG1 ILE 98 HA -0.03 0.06 0.31 -0.75 4.18 3.76 3lwnG1 ILE 98 HB 0.01 0.11 0.17 -0.04 1.89 2.14 3lwnG1 ILE 98 HG12 -0.06 0.04 -0.05 -0.04 1.49 1.37 3lwnG1 ILE 98 HG13 -0.02 0.31 0.08 -0.04 1.21 1.54 3lwnG1 ILE 98 HG23 -0.22 -0.02 -0.15 -0.04 0.93 0.50 3lwnG1 ILE 98 HD13 -0.08 -0.05 -0.12 -0.04 0.88 0.60 3lwnG1 PHE 99 H 0.27 0.60 -0.04 -0.55 8.34 8.62 3lwnG1 PHE 99 HA -0.10 -0.03 0.46 -0.75 4.62 4.19 3lwnG1 PHE 99 HB2 -0.05 0.14 0.14 -0.04 3.15 3.33 3lwnG1 PHE 99 HB3 -0.05 -0.08 -0.07 -0.04 3.06 2.82 3lwnG1 PHE 99 HD2 -0.07 0.16 -0.03 -0.04 7.28 7.30 3lwnG1 PHE 99 HE2 -0.09 -0.04 -0.07 -0.04 7.38 7.14 3lwnG1 PHE 99 HZ -0.09 0.15 -0.00 -0.04 7.32 7.33 3lwnG1 LYS 100 H 0.10 0.65 -0.11 -0.55 8.42 8.50 3lwnG1 LYS 100 HA 0.05 -0.05 0.42 -0.75 4.32 3.99 3lwnG1 LYS 100 HB2 0.04 0.19 0.27 -0.04 1.87 2.34 3lwnG1 LYS 100 HB3 0.03 0.03 0.07 -0.04 1.79 1.87 3lwnG1 LYS 100 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 3lwnG1 LYS 100 HG3 0.03 -0.05 0.09 -0.04 1.46 1.48 3lwnG1 LYS 100 HD2 0.03 0.10 0.04 -0.04 1.69 1.82 3lwnG1 LYS 100 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3lwnG1 LYS 100 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3lwnG1 LYS 100 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 3lwnG1 GLN 101 H 0.01 0.69 -0.17 -0.55 8.47 8.46 3lwnG1 GLN 101 HA 0.04 -0.02 0.37 -0.75 4.36 4.01 3lwnG1 GLN 101 HB2 0.04 0.09 0.11 -0.04 2.15 2.35 3lwnG1 GLN 101 HB3 0.00 0.13 0.12 -0.04 2.02 2.23 3lwnG1 GLN 101 HG2 0.18 0.05 -0.01 -0.04 2.40 2.57 3lwnG1 GLN 101 HG3 0.22 -0.07 -0.05 -0.04 2.39 2.44 3lwnG1 GLN 101 HE21 0.05 -0.00 0.00 -0.04 6.97 6.98 3lwnG1 GLN 101 HE22 0.11 -0.04 0.03 -0.04 7.69 7.75 3lwnG1 VAL 102 H -0.15 0.51 -0.07 -0.55 8.24 7.97 3lwnG1 VAL 102 HA -0.09 0.03 0.59 -0.75 4.13 3.90 3lwnG1 VAL 102 HB -0.34 0.04 0.09 -0.04 2.12 1.87 3lwnG1 VAL 102 HG13 -0.37 -0.02 -0.11 -0.04 0.97 0.43 3lwnG1 VAL 102 HG23 -0.75 0.04 -0.02 -0.04 0.95 0.19 3lwnG1 GLU 103 H -0.01 0.65 -0.07 -0.55 8.60 8.62 3lwnG1 GLU 103 HA 0.05 -0.02 0.38 -0.75 4.29 3.95 3lwnG1 GLU 103 HB2 0.04 0.12 0.20 -0.04 2.09 2.41 3lwnG1 GLU 103 HB3 0.04 0.06 0.12 -0.04 1.99 2.17 3lwnG1 GLU 103 HG2 0.05 -0.10 -0.02 -0.04 2.34 2.23 3lwnG1 GLU 103 HG3 0.07 0.29 0.04 -0.04 2.34 2.70 3lwnG1 LYS 104 H 0.04 0.61 -0.10 -0.55 8.42 8.41 3lwnG1 LYS 104 HA 0.03 -0.01 0.40 -0.75 4.32 3.99 3lwnG1 LYS 104 HB2 0.04 0.10 0.14 -0.04 1.87 2.11 3lwnG1 LYS 104 HB3 0.05 0.12 0.18 -0.04 1.79 2.10 3lwnG1 LYS 104 HG2 0.03 -0.00 -0.08 -0.04 1.46 1.36 3lwnG1 LYS 104 HG3 0.02 -0.05 0.04 -0.04 1.46 1.44 3lwnG1 LYS 104 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 3lwnG1 LYS 104 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 3lwnG1 LYS 104 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3lwnG1 LYS 104 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3lwnG1 ASP 105 H 0.09 0.48 -0.17 -0.55 8.40 8.25 3lwnG1 ASP 105 HA -0.00 0.06 0.32 -0.75 4.63 4.25 3lwnG1 ASP 105 HB2 0.21 0.03 0.14 -0.04 2.71 3.05 3lwnG1 ASP 105 HB3 -0.06 -0.08 0.01 -0.04 2.70 2.53 3lwnG1 TYR 106 H 0.23 0.54 -0.09 -0.55 8.29 8.41 3lwnG1 TYR 106 HA 0.04 0.10 0.67 -0.75 4.56 4.61 3lwnG1 TYR 106 HB2 -0.01 0.16 0.02 -0.04 3.06 3.19 3lwnG1 TYR 106 HB3 0.03 -0.07 0.03 -0.04 2.98 2.94 3lwnG1 TYR 106 HD2 0.02 0.08 0.03 -0.04 7.15 7.24 3lwnG1 TYR 106 HE2 0.12 -0.07 -0.04 -0.04 6.85 6.83 3lwnG1 ARG 107 H 0.08 0.23 -0.43 -0.55 8.46 7.79 3lwnG1 ARG 107 HA 0.05 0.14 0.36 -0.75 4.34 4.13 3lwnG1 ARG 107 HB2 0.04 0.04 -0.18 -0.04 1.90 1.75 3lwnG1 ARG 107 HB3 0.03 -0.09 0.18 -0.04 1.80 1.89 3lwnG1 ARG 107 HG2 0.02 0.05 0.08 -0.04 1.67 1.78 3lwnG1 ARG 107 HG3 0.01 0.10 -0.12 -0.04 1.67 1.62 3lwnG1 ARG 107 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 3lwnG1 ARG 107 HD3 0.01 -0.06 0.02 -0.04 3.22 3.15 3lwnG1 ILE 108 H 0.08 0.36 0.09 -0.55 8.25 8.23 3lwnG1 ILE 108 HA 0.06 0.15 0.80 -0.75 4.18 4.44 3lwnG1 ILE 108 HB 0.06 -0.03 -0.04 -0.04 1.89 1.83 3lwnG1 ILE 108 HG12 0.13 -0.03 -0.28 -0.04 1.49 1.28 3lwnG1 ILE 108 HG13 0.05 -0.07 -0.40 -0.04 1.21 0.74 3lwnG1 ILE 108 HG23 0.12 0.10 -0.22 -0.04 0.93 0.88 3lwnG1 ILE 108 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 3lwnG1 SER 109 H 0.04 0.17 0.10 -0.55 8.46 8.22 3lwnG1 SER 109 HA 0.04 0.19 1.00 -0.75 4.49 4.96 3lwnG1 SER 109 HB2 0.02 0.02 -0.04 -0.04 3.95 3.92 3lwnG1 SER 109 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 3lwnG1 LEU 110 H 0.05 0.17 0.15 -0.55 8.37 8.19 3lwnG1 LEU 110 HA 0.05 0.29 1.03 -0.75 4.35 4.97 3lwnG1 LEU 110 HB2 0.24 0.02 -0.06 -0.04 1.64 1.80 3lwnG1 LEU 110 HB3 0.29 -0.11 0.04 -0.04 1.64 1.82 3lwnG1 LEU 110 HG 0.03 -0.05 -0.65 -0.04 1.64 0.92 3lwnG1 LEU 110 HD13 -0.11 0.02 -0.19 -0.04 0.93 0.62 3lwnG1 LEU 110 HD23 -0.04 0.04 -0.20 -0.04 0.89 0.65 3lwnG1 ASP 111 H 0.10 0.24 0.05 -0.55 8.40 8.25 3lwnG1 ASP 111 HA -0.11 0.15 0.88 -0.75 4.63 4.80 3lwnG1 ASP 111 HB2 -0.03 0.11 -0.21 -0.04 2.71 2.54 3lwnG1 ASP 111 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.66 3lwnG1 ILE 112 H -0.36 0.22 0.08 -0.55 8.25 7.64 3lwnG1 ILE 112 HA -1.62 0.10 0.29 -0.75 4.18 2.19 3lwnG1 ILE 112 HB -0.56 0.02 0.09 -0.04 1.89 1.39 3lwnG1 ILE 112 HG12 -0.27 0.01 -0.09 -0.04 1.49 1.10 3lwnG1 ILE 112 HG13 -0.68 0.03 0.05 -0.04 1.21 0.57 3lwnG1 ILE 112 HG23 -0.21 0.00 -0.04 -0.04 0.93 0.65 3lwnG1 ILE 112 HD13 -0.18 -0.00 -0.10 -0.04 0.88 0.56 3lwnG1 ASN 113 H -0.18 -0.04 -0.54 -0.55 8.53 7.23 3lwnG1 ASN 113 HA -0.11 0.15 0.31 -0.75 4.76 4.36 3lwnG1 ASN 113 HB2 -0.08 -0.03 -0.02 -0.04 2.88 2.70 3lwnG1 ASN 113 HB3 -0.06 0.01 0.05 -0.04 2.79 2.75 3lwnG1 ASN 113 HD21 -0.07 0.03 -0.03 -0.04 7.03 6.91 3lwnG1 ASN 113 HD22 -0.08 -0.01 -0.02 -0.04 7.74 7.60 3lwnG1 ALA 114 H -0.09 0.49 -0.30 -0.55 8.40 7.95 3lwnG1 ALA 114 HA -0.05 -0.02 0.29 -0.75 4.34 3.81 3lwnG1 ALA 114 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.38 3lwnG1 ALA 115 H -0.05 0.01 0.18 -0.55 8.40 8.00 3lwnG1 ALA 115 HA -0.05 0.20 0.72 -0.75 4.34 4.45 3lwnG1 ALA 115 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.35 3lwnG1 GLN 116 H -0.06 0.11 0.19 -0.55 8.47 8.17 3lwnG1 GLN 116 HA -0.12 0.11 0.69 -0.75 4.36 4.29 3lwnG1 GLN 116 HB2 -0.10 0.01 0.09 -0.04 2.15 2.11 3lwnG1 GLN 116 HB3 -0.39 0.01 0.01 -0.04 2.02 1.62 3lwnG1 GLN 116 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.32 3lwnG1 GLN 116 HG3 0.05 0.05 -0.00 -0.04 2.39 2.45 3lwnG1 GLN 116 HE21 0.03 0.03 -0.08 -0.04 6.97 6.91 3lwnG1 GLN 116 HE22 0.01 0.01 -0.11 -0.04 7.69 7.55 3lwnG1 SER 117 H -0.18 0.15 0.20 -0.55 8.46 8.09 3lwnG1 SER 117 HA -0.04 0.26 0.86 -0.75 4.49 4.82 3lwnG1 SER 117 HB2 0.07 0.21 -0.08 -0.04 3.95 4.10 3lwnG1 SER 117 HB3 0.12 -0.11 0.10 -0.04 3.93 4.00 3lwnG1 SER 118 H 0.03 0.24 0.13 -0.55 8.46 8.31 3lwnG1 SER 118 HA 0.08 0.14 0.45 -0.75 4.49 4.41 3lwnG1 SER 118 HB2 0.29 0.08 0.09 -0.04 3.95 4.36 3lwnG1 SER 118 HB3 0.23 0.07 0.10 -0.04 3.93 4.29 3lwnG1 ILE 119 H 0.11 0.06 -0.21 -0.55 8.25 7.66 3lwnG1 ILE 119 HA 0.01 0.14 0.27 -0.75 4.18 3.84 3lwnG1 ILE 119 HB 0.01 -0.05 0.08 -0.04 1.89 1.88 3lwnG1 ILE 119 HG12 0.23 0.08 -0.01 -0.04 1.49 1.74 3lwnG1 ILE 119 HG13 0.08 -0.11 0.06 -0.04 1.21 1.20 3lwnG1 ILE 119 HG23 -0.18 0.05 -0.09 -0.04 0.93 0.66 3lwnG1 ILE 119 HD13 -0.01 0.03 0.01 -0.04 0.88 0.87 3lwnG1 ASN 120 H 0.09 0.07 -0.13 -0.55 8.53 8.02 3lwnG1 ASN 120 HA -0.02 0.00 0.46 -0.75 4.76 4.45 3lwnG1 ASN 120 HB2 0.11 0.00 0.09 -0.04 2.88 3.04 3lwnG1 ASN 120 HB3 0.04 0.00 0.10 -0.04 2.79 2.89 3lwnG1 ASN 120 HD21 0.02 0.03 -0.18 -0.04 7.03 6.86 3lwnG1 ASN 120 HD22 0.06 0.00 -0.11 -0.04 7.74 7.65 3lwnG1 HIS 121 H 0.08 0.42 -0.20 -0.55 8.41 8.17 3lwnG1 HIS 121 HA -0.00 0.06 0.43 -0.75 4.63 4.36 3lwnG1 HIS 121 HB2 0.04 0.04 0.15 -0.04 3.26 3.46 3lwnG1 HIS 121 HB3 0.02 0.03 -0.04 -0.04 3.20 3.17 3lwnG1 HIS 121 HD2 0.01 -0.07 -0.12 -0.04 6.97 6.75 3lwnG1 HIS 121 HE1 0.02 0.03 -0.05 -0.04 7.75 7.70 3lwnG1 LEU 122 H 0.08 0.73 -0.10 -0.55 8.37 8.54 3lwnG1 LEU 122 HA 0.00 0.04 0.44 -0.75 4.35 4.08 3lwnG1 LEU 122 HB2 -0.06 0.08 0.15 -0.04 1.64 1.77 3lwnG1 LEU 122 HB3 -0.09 -0.07 0.04 -0.04 1.64 1.48 3lwnG1 LEU 122 HG 0.07 0.03 0.04 -0.04 1.64 1.74 3lwnG1 LEU 122 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.78 3lwnG1 LEU 122 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 3lwnG1 VAL 123 H -0.09 0.46 -0.14 -0.55 8.24 7.92 3lwnG1 VAL 123 HA -0.18 -0.02 0.51 -0.75 4.13 3.69 3lwnG1 VAL 123 HB -0.24 0.04 0.20 -0.04 2.12 2.08 3lwnG1 VAL 123 HG13 -0.84 -0.01 -0.04 -0.04 0.97 0.04 3lwnG1 VAL 123 HG23 -0.17 0.03 -0.03 -0.04 0.95 0.74 3lwnG1 SER 124 H -0.09 0.67 -0.04 -0.55 8.46 8.45 3lwnG1 SER 124 HA -0.01 0.01 0.38 -0.75 4.49 4.12 3lwnG1 SER 124 HB2 0.01 0.07 0.11 -0.04 3.95 4.09 3lwnG1 SER 124 HB3 0.05 -0.03 0.03 -0.04 3.93 3.94 3lwnG1 GLY 125 H -0.00 0.35 -0.39 -0.55 8.43 7.85 3lwnG1 GLY 125 HA2 0.04 0.10 0.55 -0.51 4.01 4.18 3lwnG1 GLY 125 HA3 0.01 0.01 0.25 -0.51 4.01 3.77 3lwnG1 SER 126 H 0.06 0.35 -0.32 -0.55 8.46 8.00 3lwnG1 SER 126 HA 0.06 0.05 0.66 -0.75 4.49 4.51 3lwnG1 SER 126 HB2 0.06 0.08 0.16 -0.04 3.95 4.20 3lwnG1 SER 126 HB3 0.08 0.29 0.29 -0.04 3.93 4.55 3lwnG1 SER 127 H 0.08 0.23 0.23 -0.55 8.46 8.45 3lwnG1 SER 127 HA 0.07 0.14 0.39 -0.75 4.49 4.33 3lwnG1 SER 127 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 3lwnG1 SER 127 HB3 0.05 0.11 0.14 -0.04 3.93 4.18 3lwnG1 TYR 128 H 0.22 0.08 -0.17 -0.55 8.29 7.87 3lwnG1 TYR 128 HA 0.03 0.12 0.49 -0.75 4.56 4.46 3lwnG1 TYR 128 HB2 0.04 0.04 0.08 -0.04 3.06 3.18 3lwnG1 TYR 128 HB3 0.08 -0.05 0.07 -0.04 2.98 3.04 3lwnG1 TYR 128 HD2 0.06 0.02 -0.01 -0.04 7.15 7.18 3lwnG1 TYR 128 HE2 0.05 0.08 0.06 -0.04 6.85 7.00 3lwnG1 PHE 129 H 0.28 0.10 -0.20 -0.55 8.34 7.97 3lwnG1 PHE 129 HA -0.20 0.00 0.41 -0.75 4.62 4.08 3lwnG1 PHE 129 HB2 0.01 -0.11 0.13 -0.04 3.15 3.14 3lwnG1 PHE 129 HB3 0.01 0.29 0.18 -0.04 3.06 3.50 3lwnG1 PHE 129 HD2 -0.02 0.06 -0.06 -0.04 7.28 7.21 3lwnG1 PHE 129 HE2 -0.00 -0.01 -0.15 -0.04 7.38 7.17 3lwnG1 PHE 129 HZ -0.01 0.12 0.04 -0.04 7.32 7.43 3lwnG1 LYS 130 H 0.12 0.66 -0.07 -0.55 8.42 8.58 3lwnG1 LYS 130 HA -0.19 0.03 0.46 -0.75 4.32 3.86 3lwnG1 LYS 130 HB2 0.02 -0.03 0.07 -0.04 1.87 1.90 3lwnG1 LYS 130 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 3lwnG1 LYS 130 HG2 0.09 -0.00 -0.00 -0.04 1.46 1.50 3lwnG1 LYS 130 HG3 0.15 0.26 -0.14 -0.04 1.46 1.69 3lwnG1 LYS 130 HD2 0.04 -0.08 -0.17 -0.04 1.69 1.44 3lwnG1 LYS 130 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.56 3lwnG1 LYS 130 HE2 0.06 0.06 0.04 -0.04 2.99 3.10 3lwnG1 LYS 130 HE3 0.07 -0.08 -0.07 -0.04 2.99 2.86 3lwnG1 LYS 131 H -0.04 0.58 -0.24 -0.55 8.42 8.17 3lwnG1 LYS 131 HA -0.06 0.01 0.50 -0.75 4.32 4.02 3lwnG1 LYS 131 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 3lwnG1 LYS 131 HB3 -0.01 0.10 0.24 -0.04 1.79 2.07 3lwnG1 LYS 131 HG2 -0.03 -0.02 -0.17 -0.04 1.46 1.20 3lwnG1 LYS 131 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 3lwnG1 LYS 131 HD2 0.04 -0.00 0.01 -0.04 1.69 1.70 3lwnG1 LYS 131 HD3 0.09 -0.01 0.03 -0.04 1.68 1.75 3lwnG1 LYS 131 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 3lwnG1 LYS 131 HE3 0.06 -0.01 0.00 -0.04 2.99 3.00 3lwnG1 LYS 132 H -0.25 0.56 -0.06 -0.55 8.42 8.12 3lwnG1 LYS 132 HA -0.15 -0.00 0.44 -0.75 4.32 3.84 3lwnG1 LYS 132 HB2 -0.35 0.08 0.17 -0.04 1.87 1.72 3lwnG1 LYS 132 HB3 -0.22 -0.02 -0.05 -0.04 1.79 1.46 3lwnG1 LYS 132 HG2 -0.60 0.17 0.10 -0.04 1.46 1.09 3lwnG1 LYS 132 HG3 -0.53 -0.11 0.02 -0.04 1.46 0.80 3lwnG1 LYS 132 HD2 -0.12 0.06 -0.03 -0.04 1.69 1.56 3lwnG1 LYS 132 HD3 -0.13 -0.05 0.01 -0.04 1.68 1.47 3lwnG1 LYS 132 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.92 3lwnG1 LYS 132 HE3 -0.21 -0.13 0.11 -0.04 2.99 2.71 3lwnG1 MET 133 H -0.43 0.67 -0.10 -0.55 8.47 8.07 3lwnG1 MET 133 HA -0.24 0.01 0.46 -0.75 4.52 3.99 3lwnG1 MET 133 HB2 -0.41 0.09 0.10 -0.04 2.15 1.90 3lwnG1 MET 133 HB3 -0.27 -0.05 -0.01 -0.04 2.03 1.65 3lwnG1 MET 133 HG2 -1.33 0.15 0.02 -0.04 2.63 1.43 3lwnG1 MET 133 HG3 -0.97 -0.02 -0.03 -0.04 2.56 1.50 3lwnG1 MET 133 HE3 -0.20 0.01 -0.23 -0.04 2.10 1.63 3lwnG1 ASP 134 H -0.15 0.60 -0.18 -0.55 8.40 8.12 3lwnG1 ASP 134 HA -0.08 0.01 0.34 -0.75 4.63 4.14 3lwnG1 ASP 134 HB2 -0.06 0.07 0.14 -0.04 2.71 2.81 3lwnG1 ASP 134 HB3 -0.05 -0.05 0.01 -0.04 2.70 2.57 3lwnG1 GLU 135 H -0.08 0.54 -0.09 -0.55 8.60 8.42 3lwnG1 GLU 135 HA -0.04 0.00 0.45 -0.75 4.29 3.95 3lwnG1 GLU 135 HB2 -0.06 0.07 0.16 -0.04 2.09 2.22 3lwnG1 GLU 135 HB3 -0.03 0.00 0.01 -0.04 1.99 1.93 3lwnG1 GLU 135 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.26 3lwnG1 GLU 135 HG3 -0.05 0.11 0.10 -0.04 2.34 2.47 3lwnG1 LEU 136 H -0.08 0.61 -0.10 -0.55 8.37 8.25 3lwnG1 LEU 136 HA -0.01 -0.01 0.22 -0.75 4.35 3.80 3lwnG1 LEU 136 HB2 -0.04 0.01 0.04 -0.04 1.64 1.61 3lwnG1 LEU 136 HB3 -0.08 0.06 0.07 -0.04 1.64 1.64 3lwnG1 LEU 136 HG 0.01 -0.00 -0.28 -0.04 1.64 1.33 3lwnG1 LEU 136 HD13 0.09 0.00 -0.29 -0.04 0.93 0.69 3lwnG1 LEU 136 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.77 3lwnG1 CYS 137 H -0.07 0.47 -0.34 -0.55 8.50 8.02 3lwnG1 CYS 137 HA -0.04 0.16 0.65 -0.75 4.58 4.59 3lwnG1 CYS 137 HB2 -0.07 0.05 -0.03 -0.04 2.97 2.87 3lwnG1 CYS 137 HB3 -0.07 -0.15 0.06 -0.04 2.97 2.77 3lwnG1 GLU 138 H -0.04 0.37 -0.23 -0.55 8.60 8.16 3lwnG1 GLU 138 HA -0.03 -0.08 0.48 -0.75 4.29 3.90 3lwnG1 GLU 138 HB2 -0.03 0.18 0.23 -0.04 2.09 2.43 3lwnG1 GLU 138 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.01 3lwnG1 GLU 138 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.28 3lwnG1 GLU 138 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 3lwnG1 GLY 139 H -0.02 0.08 0.23 -0.55 8.43 8.17 3lwnG1 GLY 139 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 3lwnG1 GLY 139 HA3 -0.01 0.05 0.36 -0.51 4.01 3.90 3lwnG1 MET 140 H -0.02 0.65 -0.32 -0.55 8.47 8.23 3lwnG1 MET 140 HA -0.01 0.07 0.73 -0.75 4.52 4.55 3lwnG1 MET 140 HB2 -0.04 0.07 0.07 -0.04 2.15 2.22 3lwnG1 MET 140 HB3 -0.03 -0.19 0.10 -0.04 2.03 1.87 3lwnG1 MET 140 HG2 -0.02 0.19 -0.08 -0.04 2.63 2.67 3lwnG1 MET 140 HG3 -0.02 -0.09 0.01 -0.04 2.56 2.42 3lwnG1 MET 140 HE3 0.00 -0.04 0.04 -0.04 2.10 2.06 3lwnG1 ASN 141 H -0.02 0.08 0.16 -0.55 8.53 8.20 3lwnG1 ASN 141 HA -0.02 0.24 0.67 -0.75 4.76 4.90 3lwnG1 ASN 141 HB2 -0.01 -0.04 0.20 -0.04 2.88 2.99 3lwnG1 ASN 141 HB3 -0.01 0.13 0.13 -0.04 2.79 3.00 3lwnG1 ASN 141 HD21 -0.01 0.04 0.04 -0.04 7.03 7.06 3lwnG1 ASN 141 HD22 -0.01 0.10 0.06 -0.04 7.74 7.85 3lwnG1 ARG 142 H -0.02 0.20 0.17 -0.55 8.46 8.26 3lwnG1 ARG 142 HA -0.03 0.12 0.36 -0.75 4.34 4.04 3lwnG1 ARG 142 HB2 -0.02 0.08 0.13 -0.04 1.90 2.05 3lwnG1 ARG 142 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.87 3lwnG1 ARG 142 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.67 3lwnG1 ARG 142 HG3 -0.02 -0.02 -0.20 -0.04 1.67 1.39 3lwnG1 ARG 142 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.19 3lwnG1 ARG 142 HD3 -0.02 -0.10 0.09 -0.04 3.22 3.15 3lwnG1 SER 143 H -0.02 0.10 -0.10 -0.55 8.46 7.90 3lwnG1 SER 143 HA -0.02 0.11 0.42 -0.75 4.49 4.25 3lwnG1 SER 143 HB2 -0.01 0.08 0.08 -0.04 3.95 4.05 3lwnG1 SER 143 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.93 3lwnG1 VAL 144 H -0.03 0.07 -0.16 -0.55 8.24 7.57 3lwnG1 VAL 144 HA -0.05 0.10 0.52 -0.75 4.13 3.94 3lwnG1 VAL 144 HB -0.04 0.05 0.10 -0.04 2.12 2.19 3lwnG1 VAL 144 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.76 3lwnG1 VAL 144 HG23 -0.02 0.01 0.07 -0.04 0.95 0.98 3lwnG1 LYS 145 H -0.05 0.53 -0.24 -0.55 8.42 8.10 3lwnG1 LYS 145 HA -0.10 0.00 0.36 -0.75 4.32 3.82 3lwnG1 LYS 145 HB2 -0.05 0.20 -0.00 -0.04 1.87 1.97 3lwnG1 LYS 145 HB3 -0.04 0.02 0.09 -0.04 1.79 1.82 3lwnG1 LYS 145 HG2 -0.06 0.00 -0.14 -0.04 1.46 1.22 3lwnG1 LYS 145 HG3 -0.08 -0.00 -0.03 -0.04 1.46 1.31 3lwnG1 LYS 145 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.48 3lwnG1 LYS 145 HD3 -0.05 0.00 -0.11 -0.04 1.68 1.48 3lwnG1 LYS 145 HE2 -0.05 0.10 -0.13 -0.04 2.99 2.87 3lwnG1 LYS 145 HE3 -0.04 0.08 -0.19 -0.04 2.99 2.80 3lwnG1 ASN 146 H -0.04 0.88 0.05 -0.55 8.53 8.87 3lwnG1 ASN 146 HA -0.02 0.03 0.51 -0.75 4.76 4.52 3lwnG1 ASN 146 HB2 -0.02 0.07 0.15 -0.04 2.88 3.04 3lwnG1 ASN 146 HB3 -0.01 -0.02 -0.03 -0.04 2.79 2.69 3lwnG1 ASN 146 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 3lwnG1 ASN 146 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 3lwnG1 ASP 147 H -0.06 0.55 -0.18 -0.55 8.40 8.16 3lwnG1 ASP 147 HA -0.03 0.03 0.35 -0.75 4.63 4.22 3lwnG1 ASP 147 HB2 -0.06 0.07 0.14 -0.04 2.71 2.82 3lwnG1 ASP 147 HB3 -0.04 -0.01 0.01 -0.04 2.70 2.61 3lwnG1 THR 148 H -0.18 0.62 -0.08 -0.55 8.28 8.09 3lwnG1 THR 148 HA -0.64 0.04 0.40 -0.75 4.39 3.43 3lwnG1 THR 148 HB -0.27 0.02 0.12 -0.04 4.32 4.15 3lwnG1 THR 148 HG23 -0.83 -0.01 -0.12 -0.04 1.22 0.22 3lwnG1 THR 149 H -0.11 0.61 -0.15 -0.55 8.28 8.08 3lwnG1 THR 149 HA 0.01 -0.02 0.31 -0.75 4.39 3.94 3lwnG1 THR 149 HB -0.00 0.13 0.17 -0.04 4.32 4.57 3lwnG1 THR 149 HG23 0.18 -0.02 -0.13 -0.04 1.22 1.20 3lwnG1 SER 150 H 0.01 0.62 -0.16 -0.55 8.46 8.38 3lwnG1 SER 150 HA 0.07 -0.02 0.50 -0.75 4.49 4.29 3lwnG1 SER 150 HB2 0.03 -0.07 0.08 -0.04 3.95 3.94 3lwnG1 SER 150 HB3 0.02 0.12 0.13 -0.04 3.93 4.16 3lwnG1 ASN 151 H -0.00 0.59 -0.27 -0.55 8.53 8.30 3lwnG1 ASN 151 HA 0.08 -0.01 0.45 -0.75 4.76 4.52 3lwnG1 ASN 151 HB2 0.04 0.11 0.15 -0.04 2.88 3.14 3lwnG1 ASN 151 HB3 0.02 0.14 0.19 -0.04 2.79 3.09 3lwnG1 ASN 151 HD21 0.31 -0.01 -0.03 -0.04 7.03 7.26 3lwnG1 ASN 151 HD22 0.32 0.03 -0.02 -0.04 7.74 8.03 3lwnG1 VAL 152 H 0.11 0.61 -0.10 -0.55 8.24 8.31 3lwnG1 VAL 152 HA 0.20 0.02 0.26 -0.75 4.13 3.86 3lwnG1 VAL 152 HB 0.25 0.06 0.08 -0.04 2.12 2.46 3lwnG1 VAL 152 HG13 0.27 -0.03 -0.12 -0.04 0.97 1.05 3lwnG1 VAL 152 HG23 0.19 0.06 -0.05 -0.04 0.95 1.11 3lwnG1 ALA 153 H 0.24 0.76 -0.01 -0.55 8.40 8.85 3lwnG1 ALA 153 HA -0.20 -0.02 0.51 -0.75 4.34 3.87 3lwnG1 ALA 153 HB3 -0.20 0.01 0.04 -0.04 1.41 1.22 3lwnG1 ASN 154 H 0.07 0.60 -0.35 -0.55 8.53 8.30 3lwnG1 ASN 154 HA 0.08 -0.04 0.53 -0.75 4.76 4.57 3lwnG1 ASN 154 HB2 0.06 0.20 0.13 -0.04 2.88 3.23 3lwnG1 ASN 154 HB3 0.05 -0.07 -0.01 -0.04 2.79 2.72 3lwnG1 ASN 154 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 3lwnG1 ASN 154 HD22 0.04 0.07 -0.05 -0.04 7.74 7.75 3lwnG1 LEU 155 H 0.09 0.48 -0.16 -0.55 8.37 8.24 3lwnG1 LEU 155 HA 0.09 0.01 0.48 -0.75 4.35 4.17 3lwnG1 LEU 155 HB2 0.10 0.10 0.11 -0.04 1.64 1.90 3lwnG1 LEU 155 HB3 0.11 0.15 0.18 -0.04 1.64 2.04 3lwnG1 LEU 155 HG 0.08 -0.05 -0.17 -0.04 1.64 1.45 3lwnG1 LEU 155 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 3lwnG1 LEU 155 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 3lwnG1 ILE 156 H 0.08 0.65 -0.04 -0.55 8.25 8.39 3lwnG1 ILE 156 HA 0.09 -0.01 0.39 -0.75 4.18 3.89 3lwnG1 ILE 156 HB -0.04 0.11 0.13 -0.04 1.89 2.05 3lwnG1 ILE 156 HG12 0.12 -0.08 -0.01 -0.04 1.49 1.48 3lwnG1 ILE 156 HG13 0.13 0.14 0.05 -0.04 1.21 1.48 3lwnG1 ILE 156 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 3lwnG1 ILE 156 HD13 0.21 -0.01 -0.08 -0.04 0.88 0.96 3lwnG1 SER 157 H 0.04 0.51 -0.32 -0.55 8.46 8.14 3lwnG1 SER 157 HA 0.01 -0.02 0.30 -0.75 4.49 4.02 3lwnG1 SER 157 HB2 0.20 0.22 0.13 -0.04 3.95 4.46 3lwnG1 SER 157 HB3 0.09 -0.15 -0.02 -0.04 3.93 3.80 3lwnG1 ASP 158 H 0.14 0.51 -0.27 -0.55 8.40 8.23 3lwnG1 ASP 158 HA 0.22 -0.01 0.34 -0.75 4.63 4.44 3lwnG1 ASP 158 HB2 0.11 0.16 0.24 -0.04 2.71 3.18 3lwnG1 ASP 158 HB3 0.11 -0.13 0.00 -0.04 2.70 2.64 3lwnG1 GLN 159 H 0.10 0.65 -0.02 -0.55 8.47 8.65 3lwnG1 GLN 159 HA 0.06 -0.01 0.39 -0.75 4.36 4.04 3lwnG1 GLN 159 HB2 0.05 -0.05 0.06 -0.04 2.15 2.16 3lwnG1 GLN 159 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 3lwnG1 GLN 159 HG2 0.08 -0.05 -0.00 -0.04 2.40 2.38 3lwnG1 GLN 159 HG3 0.10 0.22 0.23 -0.04 2.39 2.89 3lwnG1 GLN 159 HE21 0.17 -0.06 -0.01 -0.04 6.97 7.02 3lwnG1 GLN 159 HE22 0.13 0.09 0.13 -0.04 7.69 8.00 3lwnG1 PHE 160 H 0.20 0.65 -0.19 -0.55 8.34 8.45 3lwnG1 PHE 160 HA 0.01 -0.00 0.27 -0.75 4.62 4.14 3lwnG1 PHE 160 HB2 0.01 0.00 0.05 -0.04 3.15 3.17 3lwnG1 PHE 160 HB3 -0.02 0.08 0.14 -0.04 3.06 3.22 3lwnG1 PHE 160 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.14 3lwnG1 PHE 160 HE2 0.22 0.05 -0.04 -0.04 7.38 7.57 3lwnG1 PHE 160 HZ 0.19 0.03 -0.10 -0.04 7.32 7.40 3lwnG1 PHE 161 H 0.20 0.70 -0.08 -0.55 8.34 8.60 3lwnG1 PHE 161 HA -0.14 -0.06 0.44 -0.75 4.62 4.10 3lwnG1 PHE 161 HB2 -0.63 -0.04 0.13 -0.04 3.15 2.57 3lwnG1 PHE 161 HB3 -0.18 0.19 0.21 -0.04 3.06 3.24 3lwnG1 PHE 161 HD2 -0.11 -0.00 -0.08 -0.04 7.28 7.04 3lwnG1 PHE 161 HE2 0.00 0.06 -0.20 -0.04 7.38 7.20 3lwnG1 PHE 161 HZ 0.02 0.10 -0.00 -0.04 7.32 7.40 3lwnG1 GLU 162 H 0.09 0.52 -0.07 -0.55 8.60 8.59 3lwnG1 GLU 162 HA -0.05 0.26 0.49 -0.75 4.29 4.24 3lwnG1 GLU 162 HB2 -0.03 0.07 0.15 -0.04 2.09 2.24 3lwnG1 GLU 162 HB3 -0.15 -0.08 0.09 -0.04 1.99 1.81 3lwnG1 GLU 162 HG2 0.09 0.25 0.31 -0.04 2.34 2.94 3lwnG1 GLU 162 HG3 0.16 0.18 0.17 -0.04 2.34 2.81 3lwnG1 LYS 163 H -0.15 0.47 -0.22 -0.55 8.42 7.98 3lwnG1 LYS 163 HA -0.08 0.08 0.56 -0.75 4.32 4.12 3lwnG1 LYS 163 HB2 -0.12 0.11 0.09 -0.04 1.87 1.91 3lwnG1 LYS 163 HB3 -0.09 -0.05 0.02 -0.04 1.79 1.62 3lwnG1 LYS 163 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 3lwnG1 LYS 163 HG3 -0.04 -0.04 -0.06 -0.04 1.46 1.28 3lwnG1 LYS 163 HD2 0.00 0.13 -0.11 -0.04 1.69 1.68 3lwnG1 LYS 163 HD3 0.00 -0.07 -0.06 -0.04 1.68 1.51 3lwnG1 LYS 163 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3lwnG1 LYS 163 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 3lwnG1 ASN 164 H -0.41 0.18 -0.16 -0.55 8.53 7.60 3lwnG1 ASN 164 HA -0.23 0.23 1.05 -0.75 4.76 5.05 3lwnG1 ASN 164 HB2 -1.31 0.03 0.00 -0.04 2.88 1.57 3lwnG1 ASN 164 HB3 -0.41 -0.05 0.03 -0.04 2.79 2.32 3lwnG1 ASN 164 HD21 -0.23 -0.10 -0.07 -0.04 7.03 6.58 3lwnG1 ASN 164 HD22 -0.96 0.37 0.11 -0.04 7.74 7.22 3lwnG1 VAL 165 H -0.49 0.37 0.18 -0.55 8.24 7.74 3lwnG1 VAL 165 HA -0.22 0.18 0.92 -0.75 4.13 4.25 3lwnG1 VAL 165 HB -1.41 0.08 0.19 -0.04 2.12 0.95 3lwnG1 VAL 165 HG13 -0.30 -0.04 -0.10 -0.04 0.97 0.49 3lwnG1 VAL 165 HG23 -0.17 -0.03 -0.06 -0.04 0.95 0.66 3lwnG1 GLN 166 H -0.67 0.54 0.21 -0.55 8.47 8.00 3lwnG1 GLN 166 HA -0.11 0.00 0.49 -0.75 4.36 3.99 3lwnG1 GLN 166 HB2 -0.22 0.06 -0.32 -0.04 2.15 1.62 3lwnG1 GLN 166 HB3 -0.17 -0.06 -0.08 -0.04 2.02 1.68 3lwnG1 GLN 166 HG2 0.08 0.05 -0.19 -0.04 2.40 2.30 3lwnG1 GLN 166 HG3 0.01 0.00 0.05 -0.04 2.39 2.41 3lwnG1 GLN 166 HE21 0.10 -0.00 -0.02 -0.04 6.97 7.00 3lwnG1 GLN 166 HE22 0.07 0.04 -0.01 -0.04 7.69 7.75 3lwnG1 TYR 167 H 0.13 0.16 0.09 -0.55 8.29 8.12 3lwnG1 TYR 167 HA 0.02 0.00 0.63 -0.75 4.56 4.45 3lwnG1 TYR 167 HB2 -0.01 0.01 0.17 -0.04 3.06 3.19 3lwnG1 TYR 167 HB3 0.02 0.02 0.23 -0.04 2.98 3.21 3lwnG1 TYR 167 HD2 0.02 0.02 -0.09 -0.04 7.15 7.05 3lwnG1 TYR 167 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.78 3lwnG1 ILE 168 H 0.08 0.47 0.31 -0.55 8.25 8.56 3lwnG1 ILE 168 HA 0.27 0.20 0.60 -0.75 4.18 4.49 3lwnG1 ILE 168 HB 0.20 -0.07 -0.02 -0.04 1.89 1.96 3lwnG1 ILE 168 HG12 0.29 -0.07 -0.48 -0.04 1.49 1.18 3lwnG1 ILE 168 HG13 0.22 0.01 -0.12 -0.04 1.21 1.28 3lwnG1 ILE 168 HG23 0.16 0.02 -0.10 -0.04 0.93 0.96 3lwnG1 ILE 168 HD13 0.26 0.11 -0.04 -0.04 0.88 1.17 3lwnG1 ASP 169 H 0.19 0.26 0.05 -0.55 8.40 8.35 3lwnG1 ASP 169 HA 0.01 0.10 0.76 -0.75 4.63 4.75 3lwnG1 ASP 169 HB2 0.08 0.12 0.12 -0.04 2.71 3.00 3lwnG1 ASP 169 HB3 0.13 0.03 0.22 -0.04 2.70 3.03 3lwnG1 LEU 170 H 0.06 0.34 0.17 -0.55 8.37 8.40 3lwnG1 LEU 170 HA -0.01 0.11 0.35 -0.75 4.35 4.05 3lwnG1 LEU 170 HB2 0.07 -0.01 0.10 -0.04 1.64 1.76 3lwnG1 LEU 170 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 3lwnG1 LEU 170 HG 0.10 0.10 -0.00 -0.04 1.64 1.80 3lwnG1 LEU 170 HD13 0.19 0.02 0.05 -0.04 0.93 1.16 3lwnG1 LEU 170 HD23 -0.14 0.00 -0.03 -0.04 0.89 0.68 3lwnG1 LYS 171 H 0.04 0.09 -0.13 -0.55 8.42 7.87 3lwnG1 LYS 171 HA 0.04 0.13 0.41 -0.75 4.32 4.14 3lwnG1 LYS 171 HB2 0.04 -0.00 0.07 -0.04 1.87 1.94 3lwnG1 LYS 171 HB3 0.04 -0.01 0.01 -0.04 1.79 1.78 3lwnG1 LYS 171 HG2 0.04 0.04 -0.12 -0.04 1.46 1.37 3lwnG1 LYS 171 HG3 0.04 0.03 0.03 -0.04 1.46 1.51 3lwnG1 LYS 171 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 3lwnG1 LYS 171 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.62 3lwnG1 LYS 171 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 3lwnG1 LYS 171 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 3lwnG1 LYS 172 H 0.07 0.08 -0.33 -0.55 8.42 7.68 3lwnG1 LYS 172 HA 0.06 0.13 0.47 -0.75 4.32 4.23 3lwnG1 LYS 172 HB2 0.09 -0.04 0.11 -0.04 1.87 1.99 3lwnG1 LYS 172 HB3 0.11 0.07 -0.01 -0.04 1.79 1.92 3lwnG1 LYS 172 HG2 0.05 0.06 0.01 -0.04 1.46 1.53 3lwnG1 LYS 172 HG3 0.05 -0.01 -0.04 -0.04 1.46 1.42 3lwnG1 LYS 172 HD2 0.04 0.04 -0.01 -0.04 1.69 1.71 3lwnG1 LYS 172 HD3 0.05 -0.08 0.00 -0.04 1.68 1.62 3lwnG1 LYS 172 HE2 0.08 -0.03 0.02 -0.04 2.99 3.02 3lwnG1 LYS 172 HE3 0.05 0.04 -0.00 -0.04 2.99 3.04 3lwnG1 LEU 173 H 0.09 0.42 -0.11 -0.55 8.37 8.22 3lwnG1 LEU 173 HA 0.21 0.05 0.32 -0.75 4.35 4.18 3lwnG1 LEU 173 HB2 -0.06 0.04 0.05 -0.04 1.64 1.63 3lwnG1 LEU 173 HB3 -0.05 0.02 0.16 -0.04 1.64 1.73 3lwnG1 LEU 173 HG -0.15 0.01 -0.23 -0.04 1.64 1.23 3lwnG1 LEU 173 HD13 -0.31 0.00 -0.04 -0.04 0.93 0.54 3lwnG1 LEU 173 HD23 -0.38 -0.00 -0.06 -0.04 0.89 0.41 3lwnG1 ARG 174 H 0.01 0.90 -0.04 -0.55 8.46 8.78 3lwnG1 ARG 174 HA 0.00 -0.00 0.38 -0.75 4.34 3.96 3lwnG1 ARG 174 HB2 0.02 0.06 0.14 -0.04 1.90 2.08 3lwnG1 ARG 174 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 3lwnG1 ARG 174 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.61 3lwnG1 ARG 174 HG3 -0.02 0.10 0.06 -0.04 1.67 1.76 3lwnG1 ARG 174 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 3lwnG1 ARG 174 HD3 0.01 0.02 -0.02 -0.04 3.22 3.18 3lwnG1 GLY 175 H 0.06 0.29 -0.65 -0.55 8.43 7.58 3lwnG1 GLY 175 HA2 0.04 0.04 0.27 -0.51 4.01 3.86 3lwnG1 GLY 175 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 3lwnG1 ASN 176 H 0.09 0.53 -0.01 -0.55 8.53 8.59 3lwnG1 ASN 176 HA -0.02 0.08 0.69 -0.75 4.76 4.76 3lwnG1 ASN 176 HB2 0.17 0.09 0.07 -0.04 2.88 3.16 3lwnG1 ASN 176 HB3 -0.29 -0.08 0.06 -0.04 2.79 2.44 3lwnG1 ASN 176 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.91 3lwnG1 ASN 176 HD22 0.14 -0.02 -0.12 -0.04 7.74 7.70 3lwnG1 MET 177 H 0.12 0.42 -0.29 -0.55 8.47 8.17 3lwnG1 MET 177 HA 0.39 0.00 0.31 -0.75 4.52 4.47 3lwnG1 MET 177 HB2 0.06 0.21 0.14 -0.04 2.15 2.53 3lwnG1 MET 177 HB3 0.05 -0.02 -0.08 -0.04 2.03 1.94 3lwnG1 MET 177 HG2 0.03 0.21 -0.09 -0.04 2.63 2.73 3lwnG1 MET 177 HG3 -0.07 -0.03 -0.06 -0.04 2.56 2.37 3lwnG1 MET 177 HE3 -0.14 0.03 -0.03 -0.04 2.10 1.91 3lwnG1 SER 178 H 0.10 0.24 -0.19 -0.55 8.46 8.06 3lwnG1 SER 178 HA 0.23 0.06 0.46 -0.75 4.49 4.49 3lwnG1 SER 178 HB2 0.15 0.04 0.09 -0.04 3.95 4.19 3lwnG1 SER 178 HB3 0.11 0.05 0.01 -0.04 3.93 4.06 3lwnG1 ASP 179 H 0.03 0.19 -0.34 -0.55 8.40 7.72 3lwnG1 ASP 179 HA 0.00 0.04 0.66 -0.75 4.63 4.58 3lwnG1 ASP 179 HB2 -0.12 0.10 0.12 -0.04 2.71 2.77 3lwnG1 ASP 179 HB3 -0.08 -0.01 0.01 -0.04 2.70 2.58 3lwnG1 TYR 180 H -0.10 0.77 0.12 -0.55 8.29 8.53 3lwnG1 TYR 180 HA -0.03 -0.00 0.38 -0.75 4.56 4.16 3lwnG1 TYR 180 HB2 -0.06 0.10 0.13 -0.04 3.06 3.19 3lwnG1 TYR 180 HB3 -0.07 -0.03 -0.08 -0.04 2.98 2.75 3lwnG1 TYR 180 HD2 -0.02 -0.02 -0.20 -0.04 7.15 6.87 3lwnG1 TYR 180 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.78 3lwnG1 ILE 181 H -0.01 0.30 -0.67 -0.55 8.25 7.33 3lwnG1 ILE 181 HA -0.12 0.06 0.46 -0.75 4.18 3.83 3lwnG1 ILE 181 HB -0.50 0.10 0.12 -0.04 1.89 1.57 3lwnG1 ILE 181 HG12 -0.21 -0.08 -0.08 -0.04 1.49 1.08 3lwnG1 ILE 181 HG13 -0.09 0.10 -0.06 -0.04 1.21 1.12 3lwnG1 ILE 181 HG23 -0.72 -0.02 -0.13 -0.04 0.93 0.02 3lwnG1 ILE 181 HD13 -0.22 -0.03 -0.11 -0.04 0.88 0.48 3lwnG1 THR 182 H -0.06 0.46 0.14 -0.55 8.28 8.26 3lwnG1 THR 182 HA -0.06 0.01 0.39 -0.75 4.39 3.98 3lwnG1 THR 182 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 3lwnG1 THR 182 HG23 0.16 -0.01 0.05 -0.04 1.22 1.39 3lwnG1 ASN 183 H -0.03 0.81 -0.18 -0.55 8.53 8.58 3lwnG1 ASN 183 HA -0.02 0.03 0.47 -0.75 4.76 4.48 3lwnG1 ASN 183 HB2 -0.03 0.10 -0.10 -0.04 2.88 2.81 3lwnG1 ASN 183 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.69 3lwnG1 ASN 183 HD21 -0.10 -0.09 -0.12 -0.04 7.03 6.67 3lwnG1 ASN 183 HD22 -0.12 0.00 -0.23 -0.04 7.74 7.34 3lwnG1 LEU 184 H -0.04 0.43 -0.51 -0.55 8.37 7.71 3lwnG1 LEU 184 HA -0.00 0.07 0.72 -0.75 4.35 4.38 3lwnG1 LEU 184 HB2 -0.04 0.25 0.20 -0.04 1.64 2.01 3lwnG1 LEU 184 HB3 -0.02 -0.16 0.08 -0.04 1.64 1.49 3lwnG1 LEU 184 HG 0.00 -0.14 -0.03 -0.04 1.64 1.43 3lwnG1 LEU 184 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 3lwnG1 LEU 184 HD23 0.05 0.09 0.00 -0.04 0.89 0.99 3lwnG1 GLU 185 H -0.04 0.26 -0.24 -0.55 8.60 8.04 3lwnG1 GLU 185 HA -0.02 0.05 0.80 -0.75 4.29 4.36 3lwnG1 GLU 185 HB2 -0.03 0.15 0.09 -0.04 2.09 2.25 3lwnG1 GLU 185 HB3 -0.02 0.06 0.12 -0.04 1.99 2.10 3lwnG1 GLU 185 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.22 3lwnG1 GLU 185 HG3 -0.07 0.02 -0.09 -0.04 2.34 2.16 3lwnG1 SER 186 H -0.00 0.12 0.17 -0.55 8.46 8.20 3lwnG1 SER 186 HA -0.01 0.26 0.62 -0.75 4.49 4.61 3lwnG1 SER 186 HB2 0.04 0.03 0.02 -0.04 3.95 4.00 3lwnG1 SER 186 HB3 0.06 -0.08 0.01 -0.04 3.93 3.87 3lwnG1 PRO 187 HA -0.14 0.19 0.58 -0.51 4.44 4.56 3lwnG1 PRO 187 HB2 -0.50 0.03 -0.03 -0.04 2.28 1.74 3lwnG1 PRO 187 HB3 -0.25 0.06 0.02 -0.04 2.02 1.80 3lwnG1 PRO 187 HG2 -1.75 0.02 0.01 -0.04 2.03 0.27 3lwnG1 PRO 187 HG3 -0.42 0.07 0.04 -0.04 2.03 1.67 3lwnG1 PRO 187 HD2 -0.05 0.01 0.18 -0.04 3.68 3.77 3lwnG1 PRO 187 HD3 -0.09 0.22 0.18 -0.04 3.65 3.92 3lwnG1 PHE 188 H -0.06 0.11 -0.11 -0.55 8.34 7.73 3lwnG1 PHE 188 HA 0.00 0.19 0.35 -0.75 4.62 4.41 3lwnG1 PHE 188 HB2 0.00 0.01 0.05 -0.04 3.15 3.17 3lwnG1 PHE 188 HB3 0.00 0.03 0.05 -0.04 3.06 3.09 3lwnG1 PHE 188 HD2 0.00 0.02 0.00 -0.04 7.28 7.26 3lwnG1 PHE 188 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 3lwnG1 PHE 188 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28