============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 78 1.000 1.596 56.440 -11.202 -99.200 -91.000 PHE 88 1.000 -1.090 32.285 8.642 -99.200 -91.000 TYR 97 0.840 8.525 33.177 2.591 -99.200 -91.000 PHE 103 1.000 9.152 48.244 -11.865 -99.200 -91.000 TYR 105 0.840 6.576 52.756 -19.706 -99.200 -91.000 PHE 113 1.000 7.668 49.740 -17.615 -99.200 -91.000 PHE 114 1.000 10.170 43.286 -15.860 -99.200 -91.000 TYR 116 0.840 11.566 39.917 -10.365 -99.200 -91.000 TYR 118 0.840 14.068 35.879 -6.227 -99.200 -91.000 TYR 126 0.840 7.164 31.928 -10.976 -99.200 -91.000 TYR 127 0.840 11.721 38.359 -16.896 -99.200 -91.000 TYR 134 0.840 11.133 35.103 -20.735 -99.200 -91.000 TYR 149 0.840 -11.831 15.484 -12.880 -99.200 -91.000 TYR 155 0.840 -6.659 32.601 -1.811 -99.200 -91.000 TYR 156 0.840 -10.794 31.878 1.612 -99.200 -91.000 PHE 161 1.000 -17.008 26.715 -6.583 -99.200 -91.000 PHE 163 1.000 -12.946 24.446 -9.526 -99.200 -91.000 PHE 169 1.000 -0.185 25.805 -3.273 -99.200 -91.000 PHE 178 1.000 3.035 28.163 -7.072 -99.200 -91.000 PHE 179 1.000 -3.889 31.435 -15.234 -99.200 -91.000 PHE 184 1.000 -2.371 24.157 -8.570 -99.200 -91.000 PHE 187 1.000 -5.318 33.694 -8.211 -99.200 -91.000 TYR 199 0.840 -0.673 46.470 -2.145 -99.200 -91.000 PHE 206 1.000 3.092 42.860 -17.945 -99.200 -91.000 PHE 228 1.000 -0.356 50.499 -11.086 -99.200 -91.000 HIS 244 0.900 -11.551 34.136 -18.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lbyA1 MET 1 HA 0.00 -0.13 0.21 -0.75 4.52 3.85 1lbyA1 MET 1 HB2 0.08 0.00 0.01 -0.04 2.15 2.20 1lbyA1 MET 1 HB3 0.16 0.01 -0.03 -0.04 2.03 2.13 1lbyA1 MET 1 HG2 0.08 0.11 -0.21 -0.04 2.63 2.57 1lbyA1 MET 1 HG3 -0.00 -0.05 -0.07 -0.04 2.56 2.39 1lbyA1 MET 1 HE3 0.12 0.02 -0.12 -0.04 2.10 2.08 1lbyA1 ASP 2 H -0.02 0.00 0.08 -0.55 8.40 7.91 1lbyA1 ASP 2 HA -0.05 0.34 0.89 -0.75 4.63 5.05 1lbyA1 ASP 2 HB2 0.02 -0.02 0.21 -0.04 2.71 2.88 1lbyA1 ASP 2 HB3 -0.02 0.15 -0.01 -0.04 2.70 2.79 1lbyA1 GLU 3 H 0.12 0.22 0.18 -0.55 8.60 8.57 1lbyA1 GLU 3 HA 0.10 0.16 0.35 -0.75 4.29 4.15 1lbyA1 GLU 3 HB2 0.23 0.02 0.00 -0.04 2.09 2.30 1lbyA1 GLU 3 HB3 0.51 0.16 0.15 -0.04 1.99 2.77 1lbyA1 GLU 3 HG2 0.30 0.10 0.16 -0.04 2.34 2.86 1lbyA1 GLU 3 HG3 0.16 -0.07 0.20 -0.04 2.34 2.59 1lbyA1 ARG 4 H -0.01 0.13 -0.01 -0.55 8.46 8.02 1lbyA1 ARG 4 HA -0.12 0.11 0.32 -0.75 4.34 3.89 1lbyA1 ARG 4 HB2 -0.06 0.08 -0.07 -0.04 1.90 1.81 1lbyA1 ARG 4 HB3 -0.04 0.09 0.07 -0.04 1.80 1.88 1lbyA1 ARG 4 HG2 0.01 -0.15 0.15 -0.04 1.67 1.63 1lbyA1 ARG 4 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1lbyA1 ARG 4 HD2 -0.01 0.06 0.01 -0.04 3.22 3.25 1lbyA1 ARG 4 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1lbyA1 ASP 5 H -0.10 0.02 -0.33 -0.55 8.40 7.44 1lbyA1 ASP 5 HA -0.14 0.09 0.37 -0.75 4.63 4.20 1lbyA1 ASP 5 HB2 -0.08 0.05 0.06 -0.04 2.71 2.70 1lbyA1 ASP 5 HB3 -0.10 0.08 0.00 -0.04 2.70 2.65 1lbyA1 ALA 6 H -0.35 0.30 -0.46 -0.55 8.40 7.34 1lbyA1 ALA 6 HA -0.85 0.00 0.32 -0.75 4.34 3.07 1lbyA1 ALA 6 HB3 -1.12 0.02 0.06 -0.04 1.41 0.34 1lbyA1 LEU 7 H -0.78 0.71 0.00 -0.55 8.37 7.75 1lbyA1 LEU 7 HA -0.55 -0.00 0.38 -0.75 4.35 3.42 1lbyA1 LEU 7 HB2 -0.36 -0.03 0.02 -0.04 1.64 1.24 1lbyA1 LEU 7 HB3 -0.30 0.07 0.11 -0.04 1.64 1.49 1lbyA1 LEU 7 HG -0.21 0.02 -0.23 -0.04 1.64 1.18 1lbyA1 LEU 7 HD13 -0.40 -0.02 -0.01 -0.04 0.93 0.46 1lbyA1 LEU 7 HD23 -0.20 -0.00 -0.08 -0.04 0.89 0.57 1lbyA1 ARG 8 H -0.31 0.59 -0.23 -0.55 8.46 7.96 1lbyA1 ARG 8 HA -0.16 0.03 0.46 -0.75 4.34 3.92 1lbyA1 ARG 8 HB2 -0.13 -0.02 0.05 -0.04 1.90 1.75 1lbyA1 ARG 8 HB3 -0.17 0.09 0.17 -0.04 1.80 1.85 1lbyA1 ARG 8 HG2 -0.11 0.01 -0.35 -0.04 1.67 1.18 1lbyA1 ARG 8 HG3 -0.09 -0.03 -0.02 -0.04 1.67 1.50 1lbyA1 ARG 8 HD2 -0.06 0.00 -0.05 -0.04 3.22 3.07 1lbyA1 ARG 8 HD3 -0.08 -0.03 -0.04 -0.04 3.22 3.02 1lbyA1 ILE 9 H -0.27 0.63 -0.06 -0.55 8.25 7.99 1lbyA1 ILE 9 HA -0.11 0.06 0.42 -0.75 4.18 3.79 1lbyA1 ILE 9 HB -0.21 0.06 0.09 -0.04 1.89 1.80 1lbyA1 ILE 9 HG12 -0.05 0.03 -0.05 -0.04 1.49 1.38 1lbyA1 ILE 9 HG13 -0.12 0.01 0.03 -0.04 1.21 1.08 1lbyA1 ILE 9 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 1lbyA1 ILE 9 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.61 1lbyA1 SER 10 H -0.36 0.60 -0.21 -0.55 8.46 7.94 1lbyA1 SER 10 HA -0.23 -0.02 0.27 -0.75 4.49 3.76 1lbyA1 SER 10 HB2 -0.76 0.09 0.07 -0.04 3.95 3.31 1lbyA1 SER 10 HB3 -1.55 -0.09 -0.05 -0.04 3.93 2.20 1lbyA1 ARG 11 H -0.30 0.51 -0.25 -0.55 8.46 7.87 1lbyA1 ARG 11 HA -0.10 -0.02 0.36 -0.75 4.34 3.83 1lbyA1 ARG 11 HB2 -0.09 0.08 0.06 -0.04 1.90 1.91 1lbyA1 ARG 11 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 1lbyA1 ARG 11 HG2 0.09 -0.11 -0.00 -0.04 1.67 1.60 1lbyA1 ARG 11 HG3 -0.16 0.64 0.20 -0.04 1.67 2.31 1lbyA1 ARG 11 HD2 -0.08 -0.00 -0.08 -0.04 3.22 3.02 1lbyA1 ARG 11 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1lbyA1 GLU 12 H -0.14 0.45 -0.35 -0.55 8.60 8.01 1lbyA1 GLU 12 HA -0.07 0.01 0.39 -0.75 4.29 3.87 1lbyA1 GLU 12 HB2 -0.08 0.15 0.14 -0.04 2.09 2.26 1lbyA1 GLU 12 HB3 -0.07 0.03 0.07 -0.04 1.99 1.97 1lbyA1 GLU 12 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.26 1lbyA1 GLU 12 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.26 1lbyA1 ILE 13 H -0.11 0.71 -0.08 -0.55 8.25 8.21 1lbyA1 ILE 13 HA -0.05 0.00 0.50 -0.75 4.18 3.88 1lbyA1 ILE 13 HB -0.08 0.12 0.16 -0.04 1.89 2.05 1lbyA1 ILE 13 HG12 -0.02 -0.05 0.08 -0.04 1.49 1.45 1lbyA1 ILE 13 HG13 -0.04 0.05 0.02 -0.04 1.21 1.19 1lbyA1 ILE 13 HG23 -0.01 -0.04 -0.18 -0.04 0.93 0.67 1lbyA1 ILE 13 HD13 0.02 -0.03 -0.17 -0.04 0.88 0.66 1lbyA1 ALA 14 H -0.15 0.83 -0.08 -0.55 8.40 8.44 1lbyA1 ALA 14 HA -0.18 -0.09 0.28 -0.75 4.34 3.59 1lbyA1 ALA 14 HB3 -0.58 0.02 0.05 -0.04 1.41 0.85 1lbyA1 GLY 15 H -0.15 0.57 -0.22 -0.55 8.43 8.08 1lbyA1 GLY 15 HA2 -0.11 0.01 0.40 -0.51 4.01 3.79 1lbyA1 GLY 15 HA3 -0.08 0.06 0.30 -0.51 4.01 3.78 1lbyA1 GLU 16 H -0.07 0.47 -0.16 -0.55 8.60 8.30 1lbyA1 GLU 16 HA -0.02 0.02 0.35 -0.75 4.29 3.88 1lbyA1 GLU 16 HB2 -0.04 0.20 0.19 -0.04 2.09 2.40 1lbyA1 GLU 16 HB3 -0.02 -0.08 0.01 -0.04 1.99 1.86 1lbyA1 GLU 16 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 1lbyA1 GLU 16 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1lbyA1 VAL 17 H -0.03 0.58 0.04 -0.55 8.24 8.27 1lbyA1 VAL 17 HA 0.01 -0.02 0.42 -0.75 4.13 3.78 1lbyA1 VAL 17 HB 0.00 0.07 0.09 -0.04 2.12 2.23 1lbyA1 VAL 17 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.93 1lbyA1 VAL 17 HG23 0.00 0.02 0.10 -0.04 0.95 1.04 1lbyA1 ARG 18 H -0.03 0.54 -0.29 -0.55 8.46 8.12 1lbyA1 ARG 18 HA 0.09 -0.04 0.33 -0.75 4.34 3.97 1lbyA1 ARG 18 HB2 -0.05 0.20 0.16 -0.04 1.90 2.17 1lbyA1 ARG 18 HB3 -0.00 0.11 0.16 -0.04 1.80 2.03 1lbyA1 ARG 18 HG2 0.10 0.00 -0.05 -0.04 1.67 1.67 1lbyA1 ARG 18 HG3 0.19 -0.02 0.05 -0.04 1.67 1.85 1lbyA1 ARG 18 HD2 0.16 -0.05 -0.06 -0.04 3.22 3.23 1lbyA1 ARG 18 HD3 0.07 -0.00 -0.04 -0.04 3.22 3.22 1lbyA1 LYS 19 H 0.01 0.51 -0.14 -0.55 8.42 8.24 1lbyA1 LYS 19 HA 0.03 0.01 0.41 -0.75 4.32 4.02 1lbyA1 LYS 19 HB2 -0.00 0.22 0.23 -0.04 1.87 2.28 1lbyA1 LYS 19 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 1lbyA1 LYS 19 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1lbyA1 LYS 19 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1lbyA1 LYS 19 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1lbyA1 LYS 19 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.59 1lbyA1 LYS 19 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1lbyA1 LYS 19 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 1lbyA1 ALA 20 H 0.01 0.59 0.01 -0.55 8.40 8.47 1lbyA1 ALA 20 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1lbyA1 ALA 20 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1lbyA1 ILE 21 H 0.04 0.59 -0.11 -0.55 8.25 8.22 1lbyA1 ILE 21 HA 0.02 -0.02 0.45 -0.75 4.18 3.87 1lbyA1 ILE 21 HB 0.09 0.18 0.08 -0.04 1.89 2.20 1lbyA1 ILE 21 HG12 0.04 0.02 0.01 -0.04 1.49 1.52 1lbyA1 ILE 21 HG13 0.03 -0.07 -0.05 -0.04 1.21 1.07 1lbyA1 ILE 21 HG23 0.09 -0.00 -0.24 -0.04 0.93 0.73 1lbyA1 ILE 21 HD13 -0.01 0.02 -0.00 -0.04 0.88 0.85 1lbyA1 ALA 22 H 0.06 0.42 -0.13 -0.55 8.40 8.20 1lbyA1 ALA 22 HA 0.07 0.01 0.33 -0.75 4.34 3.99 1lbyA1 ALA 22 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1lbyA1 SER 23 H 0.03 0.29 -0.47 -0.55 8.46 7.77 1lbyA1 SER 23 HA 0.02 0.01 0.39 -0.75 4.49 4.16 1lbyA1 SER 23 HB2 0.01 -0.08 -0.07 -0.04 3.95 3.77 1lbyA1 SER 23 HB3 0.01 -0.08 0.07 -0.04 3.93 3.89 1lbyA1 MET 24 H 0.01 0.22 -0.21 -0.55 8.47 7.95 1lbyA1 MET 24 HA 0.00 -0.00 0.44 -0.75 4.52 4.20 1lbyA1 MET 24 HB2 0.00 0.11 0.17 -0.04 2.15 2.39 1lbyA1 MET 24 HB3 -0.01 0.02 0.16 -0.04 2.03 2.16 1lbyA1 MET 24 HG2 -0.01 -0.07 -0.11 -0.04 2.63 2.39 1lbyA1 MET 24 HG3 -0.01 -0.00 -0.02 -0.04 2.56 2.49 1lbyA1 MET 24 HE3 -0.01 0.03 -0.15 -0.04 2.10 1.93 1lbyA1 PRO 25 HA 0.00 0.17 0.54 -0.51 4.44 4.64 1lbyA1 PRO 25 HB2 -0.00 -0.19 0.03 -0.04 2.28 2.08 1lbyA1 PRO 25 HB3 0.00 0.06 0.16 -0.04 2.02 2.20 1lbyA1 PRO 25 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.08 1lbyA1 PRO 25 HG3 0.00 0.15 0.15 -0.04 2.03 2.29 1lbyA1 PRO 25 HD2 -0.00 -0.05 0.25 -0.04 3.68 3.83 1lbyA1 PRO 25 HD3 0.00 0.50 0.44 -0.04 3.65 4.55 1lbyA1 LEU 26 H -0.01 0.20 0.18 -0.55 8.37 8.19 1lbyA1 LEU 26 HA -0.04 0.12 0.35 -0.75 4.35 4.03 1lbyA1 LEU 26 HB2 -0.02 -0.08 0.11 -0.04 1.64 1.61 1lbyA1 LEU 26 HB3 -0.04 0.26 0.12 -0.04 1.64 1.94 1lbyA1 LEU 26 HG -0.00 -0.05 0.11 -0.04 1.64 1.66 1lbyA1 LEU 26 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1lbyA1 LEU 26 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 1lbyA1 ARG 27 H -0.01 0.09 -0.29 -0.55 8.46 7.69 1lbyA1 ARG 27 HA -0.02 0.11 0.22 -0.75 4.34 3.89 1lbyA1 ARG 27 HB2 -0.01 0.02 -0.01 -0.04 1.90 1.86 1lbyA1 ARG 27 HB3 -0.01 0.03 0.08 -0.04 1.80 1.85 1lbyA1 ARG 27 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 1lbyA1 ARG 27 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.63 1lbyA1 ARG 27 HD2 -0.01 -0.08 0.05 -0.04 3.22 3.14 1lbyA1 ARG 27 HD3 -0.01 0.00 0.01 -0.04 3.22 3.19 1lbyA1 GLU 28 H -0.02 0.35 -0.36 -0.55 8.60 8.03 1lbyA1 GLU 28 HA -0.01 0.11 0.72 -0.75 4.29 4.36 1lbyA1 GLU 28 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1lbyA1 GLU 28 HB3 -0.01 0.09 0.04 -0.04 1.99 2.07 1lbyA1 GLU 28 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1lbyA1 GLU 28 HG3 -0.01 -0.02 -0.09 -0.04 2.34 2.18 1lbyA1 ARG 29 H -0.03 0.48 -0.08 -0.55 8.46 8.28 1lbyA1 ARG 29 HA -0.03 -0.11 0.26 -0.75 4.34 3.71 1lbyA1 ARG 29 HB2 -0.06 0.21 0.09 -0.04 1.90 2.10 1lbyA1 ARG 29 HB3 -0.07 -0.17 -0.03 -0.04 1.80 1.49 1lbyA1 ARG 29 HG2 -0.04 -0.10 -0.04 -0.04 1.67 1.45 1lbyA1 ARG 29 HG3 -0.03 0.23 -0.32 -0.04 1.67 1.51 1lbyA1 ARG 29 HD2 -0.07 0.04 -0.11 -0.04 3.22 3.04 1lbyA1 ARG 29 HD3 -0.12 -0.20 -0.19 -0.04 3.22 2.67 1lbyA1 VAL 30 H -0.04 0.42 -0.39 -0.55 8.24 7.68 1lbyA1 VAL 30 HA -0.05 -0.03 0.28 -0.75 4.13 3.58 1lbyA1 VAL 30 HB -0.04 -0.06 0.01 -0.04 2.12 1.99 1lbyA1 VAL 30 HG13 -0.08 0.02 0.03 -0.04 0.97 0.89 1lbyA1 VAL 30 HG23 -0.03 0.22 0.02 -0.04 0.95 1.11 1lbyA1 LYS 31 H -0.02 0.47 -0.44 -0.55 8.42 7.88 1lbyA1 LYS 31 HA -0.01 0.07 0.55 -0.75 4.32 4.17 1lbyA1 LYS 31 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1lbyA1 LYS 31 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1lbyA1 LYS 31 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 1lbyA1 LYS 31 HG3 -0.02 0.11 0.04 -0.04 1.46 1.55 1lbyA1 LYS 31 HD2 -0.01 -0.03 0.16 -0.04 1.69 1.78 1lbyA1 LYS 31 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 1lbyA1 LYS 31 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1lbyA1 LYS 31 HE3 -0.01 0.09 0.05 -0.04 2.99 3.09 1lbyA1 ASP 32 H -0.00 0.17 0.20 -0.55 8.40 8.22 1lbyA1 ASP 32 HA 0.00 -0.02 0.44 -0.75 4.63 4.30 1lbyA1 ASP 32 HB2 0.00 0.02 0.16 -0.04 2.71 2.86 1lbyA1 ASP 32 HB3 0.00 -0.01 -0.01 -0.04 2.70 2.64 1lbyA1 VAL 33 H -0.00 0.56 0.44 -0.55 8.24 8.69 1lbyA1 VAL 33 HA -0.00 0.22 0.99 -0.75 4.13 4.59 1lbyA1 VAL 33 HB -0.01 -0.03 0.06 -0.04 2.12 2.11 1lbyA1 VAL 33 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.90 1lbyA1 VAL 33 HG23 -0.01 -0.04 -0.16 -0.04 0.95 0.71 1lbyA1 GLY 34 H 0.00 0.19 0.18 -0.55 8.43 8.26 1lbyA1 GLY 34 HA2 0.00 0.11 0.37 -0.51 4.01 3.98 1lbyA1 GLY 34 HA3 -0.00 0.12 0.32 -0.51 4.01 3.94 1lbyA1 MET 35 H 0.00 0.24 0.12 -0.55 8.47 8.28 1lbyA1 MET 35 HA 0.01 0.05 0.44 -0.75 4.52 4.26 1lbyA1 MET 35 HB2 0.01 0.01 -0.01 -0.04 2.15 2.12 1lbyA1 MET 35 HB3 0.00 -0.00 0.12 -0.04 2.03 2.11 1lbyA1 MET 35 HG2 0.01 0.00 -0.09 -0.04 2.63 2.51 1lbyA1 MET 35 HG3 0.01 0.07 -0.40 -0.04 2.56 2.20 1lbyA1 MET 35 HE3 0.01 0.01 -0.13 -0.04 2.10 1.95 1lbyA1 GLY 36 H 0.01 0.48 0.14 -0.55 8.43 8.52 1lbyA1 GLY 36 HA2 -0.01 0.11 0.49 -0.51 4.01 4.10 1lbyA1 GLY 36 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 1lbyA1 LYS 37 H -0.01 0.75 0.42 -0.55 8.42 9.02 1lbyA1 LYS 37 HA 0.00 0.05 0.42 -0.75 4.32 4.04 1lbyA1 LYS 37 HB2 -0.03 0.19 -0.12 -0.04 1.87 1.86 1lbyA1 LYS 37 HB3 -0.01 -0.07 -0.00 -0.04 1.79 1.68 1lbyA1 LYS 37 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.38 1lbyA1 LYS 37 HG3 -0.01 -0.05 -0.29 -0.04 1.46 1.07 1lbyA1 LYS 37 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1lbyA1 LYS 37 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1lbyA1 LYS 37 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1lbyA1 LYS 37 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1lbyA1 ASP 38 H 0.01 -0.02 -0.34 -0.55 8.40 7.51 1lbyA1 ASP 38 HA 0.07 0.11 0.39 -0.75 4.63 4.45 1lbyA1 ASP 38 HB2 0.08 0.00 -0.03 -0.04 2.71 2.72 1lbyA1 ASP 38 HB3 0.13 -0.02 0.08 -0.04 2.70 2.85 1lbyA1 GLY 39 H 0.02 0.48 -0.18 -0.55 8.43 8.20 1lbyA1 GLY 39 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 1lbyA1 GLY 39 HA3 0.02 0.17 0.75 -0.51 4.01 4.45 1lbyA1 THR 40 H 0.03 -0.03 -0.02 -0.55 8.28 7.71 1lbyA1 THR 40 HA 0.02 0.24 0.79 -0.75 4.39 4.69 1lbyA1 THR 40 HB 0.03 0.05 0.10 -0.04 4.32 4.47 1lbyA1 THR 40 HG23 0.03 0.03 -0.19 -0.04 1.22 1.05 1lbyA1 PRO 41 HA 0.01 0.18 0.58 -0.51 4.44 4.71 1lbyA1 PRO 41 HB2 0.02 -0.02 -0.11 -0.04 2.28 2.12 1lbyA1 PRO 41 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1lbyA1 PRO 41 HG2 0.04 -0.03 0.11 -0.04 2.03 2.10 1lbyA1 PRO 41 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1lbyA1 PRO 41 HD2 0.03 0.09 0.25 -0.04 3.68 4.00 1lbyA1 PRO 41 HD3 0.02 0.18 0.18 -0.04 3.65 4.00 1lbyA1 THR 42 H 0.01 0.75 0.34 -0.55 8.28 8.82 1lbyA1 THR 42 HA 0.00 0.02 0.70 -0.75 4.39 4.36 1lbyA1 THR 42 HB -0.00 -0.00 0.00 -0.04 4.32 4.28 1lbyA1 THR 42 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.98 1lbyA1 LYS 43 H 0.00 0.13 0.07 -0.55 8.42 8.07 1lbyA1 LYS 43 HA -0.00 0.19 0.63 -0.75 4.32 4.38 1lbyA1 LYS 43 HB2 -0.01 -0.18 0.07 -0.04 1.87 1.71 1lbyA1 LYS 43 HB3 -0.01 0.30 0.01 -0.04 1.79 2.04 1lbyA1 LYS 43 HG2 0.01 -0.10 -0.22 -0.04 1.46 1.11 1lbyA1 LYS 43 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 1lbyA1 LYS 43 HD2 -0.01 0.14 -0.41 -0.04 1.69 1.37 1lbyA1 LYS 43 HD3 0.00 -0.11 -0.43 -0.04 1.68 1.10 1lbyA1 LYS 43 HE2 0.02 -0.08 -0.05 -0.04 2.99 2.85 1lbyA1 LYS 43 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1lbyA1 ALA 44 H -0.01 0.84 0.30 -0.55 8.40 8.98 1lbyA1 ALA 44 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 1lbyA1 ALA 44 HB3 -0.01 0.06 0.09 -0.04 1.41 1.50 1lbyA1 ALA 45 H -0.02 0.37 -0.12 -0.55 8.40 8.08 1lbyA1 ALA 45 HA -0.02 0.11 0.53 -0.75 4.34 4.21 1lbyA1 ALA 45 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1lbyA1 ASP 46 H -0.01 0.18 -0.14 -0.55 8.40 7.88 1lbyA1 ASP 46 HA -0.00 0.05 0.41 -0.75 4.63 4.34 1lbyA1 ASP 46 HB2 -0.01 0.06 -0.02 -0.04 2.71 2.69 1lbyA1 ASP 46 HB3 -0.01 -0.11 0.08 -0.04 2.70 2.63 1lbyA1 ARG 47 H -0.01 0.47 -0.43 -0.55 8.46 7.93 1lbyA1 ARG 47 HA -0.02 -0.03 0.34 -0.75 4.34 3.88 1lbyA1 ARG 47 HB2 -0.01 -0.03 -0.07 -0.04 1.90 1.75 1lbyA1 ARG 47 HB3 -0.01 0.19 0.09 -0.04 1.80 2.03 1lbyA1 ARG 47 HG2 -0.01 0.04 -0.07 -0.04 1.67 1.60 1lbyA1 ARG 47 HG3 -0.01 -0.01 -0.36 -0.04 1.67 1.25 1lbyA1 ARG 47 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.04 1lbyA1 ARG 47 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.15 1lbyA1 VAL 48 H -0.01 0.47 -0.06 -0.55 8.24 8.10 1lbyA1 VAL 48 HA -0.01 0.04 0.39 -0.75 4.13 3.80 1lbyA1 VAL 48 HB -0.00 -0.03 -0.07 -0.04 2.12 1.98 1lbyA1 VAL 48 HG13 -0.00 0.03 0.02 -0.04 0.97 0.98 1lbyA1 VAL 48 HG23 -0.00 0.04 0.11 -0.04 0.95 1.06 1lbyA1 ALA 49 H -0.00 0.54 -0.11 -0.55 8.40 8.28 1lbyA1 ALA 49 HA 0.01 0.02 0.52 -0.75 4.34 4.13 1lbyA1 ALA 49 HB3 0.02 0.08 0.09 -0.04 1.41 1.56 1lbyA1 GLU 50 H -0.01 0.61 -0.15 -0.55 8.60 8.50 1lbyA1 GLU 50 HA -0.03 -0.07 0.30 -0.75 4.29 3.74 1lbyA1 GLU 50 HB2 -0.04 -0.04 0.13 -0.04 2.09 2.10 1lbyA1 GLU 50 HB3 -0.03 0.16 0.08 -0.04 1.99 2.16 1lbyA1 GLU 50 HG2 -0.04 0.08 -0.10 -0.04 2.34 2.24 1lbyA1 GLU 50 HG3 -0.06 -0.10 0.05 -0.04 2.34 2.19 1lbyA1 ASP 51 H -0.02 0.53 -0.27 -0.55 8.40 8.10 1lbyA1 ASP 51 HA -0.02 0.00 0.49 -0.75 4.63 4.36 1lbyA1 ASP 51 HB2 -0.01 0.12 0.21 -0.04 2.71 2.99 1lbyA1 ASP 51 HB3 -0.01 -0.03 -0.03 -0.04 2.70 2.59 1lbyA1 ALA 52 H -0.01 0.70 -0.00 -0.55 8.40 8.54 1lbyA1 ALA 52 HA -0.01 0.02 0.31 -0.75 4.34 3.90 1lbyA1 ALA 52 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1lbyA1 ALA 53 H -0.01 0.55 -0.18 -0.55 8.40 8.21 1lbyA1 ALA 53 HA -0.02 -0.00 0.41 -0.75 4.34 3.98 1lbyA1 ALA 53 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1lbyA1 LEU 54 H -0.02 0.69 -0.07 -0.55 8.37 8.42 1lbyA1 LEU 54 HA -0.03 -0.09 0.32 -0.75 4.35 3.80 1lbyA1 LEU 54 HB2 -0.02 0.20 0.18 -0.04 1.64 1.95 1lbyA1 LEU 54 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.59 1lbyA1 LEU 54 HG -0.04 0.00 0.09 -0.04 1.64 1.66 1lbyA1 LEU 54 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 1lbyA1 LEU 54 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 1lbyA1 GLU 55 H -0.02 0.40 -0.61 -0.55 8.60 7.82 1lbyA1 GLU 55 HA -0.02 0.07 0.55 -0.75 4.29 4.14 1lbyA1 GLU 55 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.03 1lbyA1 GLU 55 HB3 -0.02 0.16 0.10 -0.04 1.99 2.20 1lbyA1 GLU 55 HG2 -0.02 -0.02 -0.06 -0.04 2.34 2.21 1lbyA1 GLU 55 HG3 -0.02 -0.00 -0.22 -0.04 2.34 2.06 1lbyA1 ILE 56 H -0.02 0.36 0.01 -0.55 8.25 8.05 1lbyA1 ILE 56 HA -0.02 0.09 0.56 -0.75 4.18 4.05 1lbyA1 ILE 56 HB -0.02 0.08 0.18 -0.04 1.89 2.09 1lbyA1 ILE 56 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.34 1lbyA1 ILE 56 HG13 -0.03 -0.01 -0.03 -0.04 1.21 1.10 1lbyA1 ILE 56 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1lbyA1 ILE 56 HD13 -0.04 0.02 -0.14 -0.04 0.88 0.69 1lbyA1 LEU 57 H -0.01 0.59 -0.04 -0.55 8.37 8.36 1lbyA1 LEU 57 HA 0.02 0.01 0.24 -0.75 4.35 3.86 1lbyA1 LEU 57 HB2 -0.02 0.23 -0.01 -0.04 1.64 1.80 1lbyA1 LEU 57 HB3 -0.03 0.01 -0.12 -0.04 1.64 1.46 1lbyA1 LEU 57 HG 0.00 -0.01 -0.11 -0.04 1.64 1.49 1lbyA1 LEU 57 HD13 -0.08 -0.03 -0.18 -0.04 0.93 0.61 1lbyA1 LEU 57 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1lbyA1 ARG 58 H -0.02 0.54 -0.18 -0.55 8.46 8.25 1lbyA1 ARG 58 HA -0.02 0.07 0.35 -0.75 4.34 3.99 1lbyA1 ARG 58 HB2 -0.02 0.11 0.11 -0.04 1.90 2.06 1lbyA1 ARG 58 HB3 -0.02 -0.05 0.19 -0.04 1.80 1.88 1lbyA1 ARG 58 HG2 -0.03 -0.04 0.11 -0.04 1.67 1.67 1lbyA1 ARG 58 HG3 -0.02 -0.00 0.07 -0.04 1.67 1.67 1lbyA1 ARG 58 HD2 -0.03 -0.00 -0.09 -0.04 3.22 3.05 1lbyA1 ARG 58 HD3 -0.03 -0.06 -0.04 -0.04 3.22 3.05 1lbyA1 LYS 59 H -0.01 0.27 -0.87 -0.55 8.42 7.26 1lbyA1 LYS 59 HA -0.01 0.11 0.72 -0.75 4.32 4.38 1lbyA1 LYS 59 HB2 -0.01 0.11 0.04 -0.04 1.87 1.97 1lbyA1 LYS 59 HB3 -0.01 -0.08 0.17 -0.04 1.79 1.82 1lbyA1 LYS 59 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.33 1lbyA1 LYS 59 HG3 -0.01 0.12 -0.07 -0.04 1.46 1.46 1lbyA1 LYS 59 HD2 -0.02 0.03 0.08 -0.04 1.69 1.74 1lbyA1 LYS 59 HD3 -0.02 -0.09 0.03 -0.04 1.68 1.57 1lbyA1 LYS 59 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1lbyA1 LYS 59 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.86 1lbyA1 GLU 60 H -0.00 0.26 -0.40 -0.55 8.60 7.90 1lbyA1 GLU 60 HA 0.00 0.11 0.75 -0.75 4.29 4.40 1lbyA1 GLU 60 HB2 0.03 0.14 0.03 -0.04 2.09 2.24 1lbyA1 GLU 60 HB3 0.05 -0.11 -0.04 -0.04 1.99 1.85 1lbyA1 GLU 60 HG2 0.01 0.13 -0.06 -0.04 2.34 2.38 1lbyA1 GLU 60 HG3 0.05 -0.11 -0.06 -0.04 2.34 2.18 1lbyA1 ARG 61 H 0.01 0.16 0.06 -0.55 8.46 8.14 1lbyA1 ARG 61 HA -0.02 0.17 0.77 -0.75 4.34 4.50 1lbyA1 ARG 61 HB2 0.01 0.03 0.23 -0.04 1.90 2.13 1lbyA1 ARG 61 HB3 -0.01 -0.10 0.20 -0.04 1.80 1.85 1lbyA1 ARG 61 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 1lbyA1 ARG 61 HG3 -0.01 0.05 -0.07 -0.04 1.67 1.59 1lbyA1 ARG 61 HD2 -0.00 0.01 0.05 -0.04 3.22 3.24 1lbyA1 ARG 61 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 1lbyA1 VAL 62 H -0.04 0.51 0.01 -0.55 8.24 8.17 1lbyA1 VAL 62 HA -0.08 0.17 0.90 -0.75 4.13 4.36 1lbyA1 VAL 62 HB -0.07 0.07 -0.19 -0.04 2.12 1.89 1lbyA1 VAL 62 HG13 0.10 -0.04 -0.36 -0.04 0.97 0.63 1lbyA1 VAL 62 HG23 -0.03 0.00 -0.20 -0.04 0.95 0.68 1lbyA1 THR 63 H -0.42 0.47 -0.07 -0.55 8.28 7.72 1lbyA1 THR 63 HA -0.18 0.19 0.82 -0.75 4.39 4.47 1lbyA1 THR 63 HB -1.53 -0.08 -0.02 -0.04 4.32 2.64 1lbyA1 THR 63 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.92 1lbyA1 VAL 64 H -0.07 0.70 0.20 -0.55 8.24 8.52 1lbyA1 VAL 64 HA -0.02 0.06 0.99 -0.75 4.13 4.41 1lbyA1 VAL 64 HB -0.05 0.00 0.05 -0.04 2.12 2.08 1lbyA1 VAL 64 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.65 1lbyA1 VAL 64 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.65 1lbyA1 VAL 65 H 0.05 0.64 0.31 -0.55 8.24 8.69 1lbyA1 VAL 65 HA 0.03 0.29 0.83 -0.75 4.13 4.53 1lbyA1 VAL 65 HB 0.11 0.04 -0.06 -0.04 2.12 2.18 1lbyA1 VAL 65 HG13 0.26 -0.02 -0.30 -0.04 0.97 0.87 1lbyA1 VAL 65 HG23 0.11 -0.01 0.10 -0.04 0.95 1.10 1lbyA1 THR 66 H -0.09 0.71 0.15 -0.55 8.28 8.50 1lbyA1 THR 66 HA -0.29 0.31 1.27 -0.75 4.39 4.93 1lbyA1 THR 66 HB -0.12 0.03 -0.06 -0.04 4.32 4.13 1lbyA1 THR 66 HG23 -0.08 0.01 -0.09 -0.04 1.22 1.02 1lbyA1 GLU 67 H -0.51 0.35 0.26 -0.55 8.60 8.16 1lbyA1 GLU 67 HA -0.88 0.07 0.34 -0.75 4.29 3.07 1lbyA1 GLU 67 HB2 -0.32 0.03 0.27 -0.04 2.09 2.02 1lbyA1 GLU 67 HB3 -0.15 -0.06 0.17 -0.04 1.99 1.91 1lbyA1 GLU 67 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.24 1lbyA1 GLU 67 HG3 0.18 0.00 0.06 -0.04 2.34 2.54 1lbyA1 GLU 68 H -0.13 0.08 -0.03 -0.55 8.60 7.97 1lbyA1 GLU 68 HA -0.05 0.01 0.50 -0.75 4.29 4.00 1lbyA1 GLU 68 HB2 -0.05 0.10 -0.02 -0.04 2.09 2.08 1lbyA1 GLU 68 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 1lbyA1 GLU 68 HG2 -0.07 -0.08 0.09 -0.04 2.34 2.25 1lbyA1 GLU 68 HG3 -0.03 0.13 -0.10 -0.04 2.34 2.29 1lbyA1 SER 69 H -0.08 -0.01 -0.15 -0.55 8.46 7.67 1lbyA1 SER 69 HA -0.03 0.21 0.64 -0.75 4.49 4.55 1lbyA1 SER 69 HB2 -0.05 -0.05 -0.01 -0.04 3.95 3.81 1lbyA1 SER 69 HB3 -0.03 0.08 0.06 -0.04 3.93 3.99 1lbyA1 GLY 70 H -0.08 0.37 -0.20 -0.55 8.43 7.98 1lbyA1 GLY 70 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1lbyA1 GLY 70 HA3 -0.01 0.14 0.49 -0.51 4.01 4.12 1lbyA1 VAL 71 H 0.02 0.16 0.20 -0.55 8.24 8.06 1lbyA1 VAL 71 HA 0.03 0.23 0.98 -0.75 4.13 4.62 1lbyA1 VAL 71 HB 0.04 -0.01 0.20 -0.04 2.12 2.31 1lbyA1 VAL 71 HG13 0.07 0.01 -0.15 -0.04 0.97 0.85 1lbyA1 VAL 71 HG23 0.09 0.01 -0.03 -0.04 0.95 0.97 1lbyA1 LEU 72 H -0.00 0.85 0.40 -0.55 8.37 9.07 1lbyA1 LEU 72 HA -0.01 0.16 1.00 -0.75 4.35 4.74 1lbyA1 LEU 72 HB2 -0.03 -0.08 0.11 -0.04 1.64 1.59 1lbyA1 LEU 72 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 1lbyA1 LEU 72 HG -0.03 0.02 -0.32 -0.04 1.64 1.28 1lbyA1 LEU 72 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1lbyA1 LEU 72 HD23 -0.02 0.06 -0.14 -0.04 0.89 0.75 1lbyA1 GLY 73 H -0.02 0.11 0.21 -0.55 8.43 8.19 1lbyA1 GLY 73 HA2 -0.03 0.03 0.42 -0.51 4.01 3.91 1lbyA1 GLY 73 HA3 -0.05 0.15 0.56 -0.51 4.01 4.16 1lbyA1 GLU 74 H -0.07 0.02 0.23 -0.55 8.60 8.24 1lbyA1 GLU 74 HA -0.08 0.17 0.72 -0.75 4.29 4.35 1lbyA1 GLU 74 HB2 -0.03 -0.00 0.05 -0.04 2.09 2.07 1lbyA1 GLU 74 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.91 1lbyA1 GLU 74 HG2 -0.04 -0.14 0.04 -0.04 2.34 2.16 1lbyA1 GLU 74 HG3 -0.03 0.03 -0.07 -0.04 2.34 2.23 1lbyA1 GLY 75 H -0.11 0.14 -0.19 -0.55 8.43 7.73 1lbyA1 GLY 75 HA2 -0.06 0.09 0.27 -0.51 4.01 3.80 1lbyA1 GLY 75 HA3 -0.09 -0.05 -0.26 -0.51 4.01 3.11 1lbyA1 ASP 76 H -0.04 0.16 0.08 -0.55 8.40 8.05 1lbyA1 ASP 76 HA -0.11 0.21 0.55 -0.75 4.63 4.52 1lbyA1 ASP 76 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 1lbyA1 ASP 76 HB3 0.07 0.04 0.12 -0.04 2.70 2.89 1lbyA1 VAL 77 H -0.04 0.20 -0.09 -0.55 8.24 7.75 1lbyA1 VAL 77 HA 0.21 0.31 1.04 -0.75 4.13 4.94 1lbyA1 VAL 77 HB 0.13 0.09 0.13 -0.04 2.12 2.43 1lbyA1 VAL 77 HG13 0.30 -0.04 -0.33 -0.04 0.97 0.86 1lbyA1 VAL 77 HG23 0.28 -0.00 -0.05 -0.04 0.95 1.14 1lbyA1 PHE 78 H 0.30 0.71 0.23 -0.55 8.34 9.03 1lbyA1 PHE 78 HA -0.00 0.37 0.88 -0.75 4.62 5.12 1lbyA1 PHE 78 HB2 -0.50 0.11 0.06 -0.04 3.15 2.78 1lbyA1 PHE 78 HB3 -0.03 -0.07 -0.04 -0.04 3.06 2.87 1lbyA1 PHE 78 HD2 -0.02 0.05 -0.24 -0.04 7.28 7.03 1lbyA1 PHE 78 HE2 -0.01 0.04 -0.09 -0.04 7.38 7.28 1lbyA1 PHE 78 HZ -0.01 0.04 -0.06 -0.04 7.32 7.24 1lbyA1 VAL 79 H 0.04 0.51 0.24 -0.55 8.24 8.47 1lbyA1 VAL 79 HA -0.29 0.29 0.93 -0.75 4.13 4.31 1lbyA1 VAL 79 HB -0.19 -0.08 0.04 -0.04 2.12 1.85 1lbyA1 VAL 79 HG13 -0.74 -0.02 -0.27 -0.04 0.97 -0.11 1lbyA1 VAL 79 HG23 -0.34 0.04 -0.28 -0.04 0.95 0.33 1lbyA1 ALA 80 H -0.01 0.86 0.30 -0.55 8.40 9.00 1lbyA1 ALA 80 HA -0.03 0.18 0.90 -0.75 4.34 4.64 1lbyA1 ALA 80 HB3 -0.37 -0.05 0.03 -0.04 1.41 0.98 1lbyA1 LEU 81 H -0.06 0.95 0.39 -0.55 8.37 9.11 1lbyA1 LEU 81 HA -0.04 0.30 1.19 -0.75 4.35 5.05 1lbyA1 LEU 81 HB2 -0.10 0.03 -0.13 -0.04 1.64 1.40 1lbyA1 LEU 81 HB3 -0.11 0.00 0.03 -0.04 1.64 1.52 1lbyA1 LEU 81 HG -0.09 -0.19 -0.46 -0.04 1.64 0.86 1lbyA1 LEU 81 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.68 1lbyA1 LEU 81 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.69 1lbyA1 ASP 82 H 0.03 0.80 0.35 -0.55 8.40 9.03 1lbyA1 ASP 82 HA -0.03 0.09 0.91 -0.75 4.63 4.84 1lbyA1 ASP 82 HB2 0.16 0.25 -0.12 -0.04 2.71 2.96 1lbyA1 ASP 82 HB3 0.08 -0.13 0.27 -0.04 2.70 2.88 1lbyA1 PRO 83 HA 0.02 0.14 0.33 -0.51 4.44 4.41 1lbyA1 PRO 83 HB2 -0.01 0.08 -0.07 -0.04 2.28 2.24 1lbyA1 PRO 83 HB3 -0.02 0.09 -0.13 -0.04 2.02 1.92 1lbyA1 PRO 83 HG2 -0.05 0.05 0.09 -0.04 2.03 2.07 1lbyA1 PRO 83 HG3 -0.07 0.05 0.04 -0.04 2.03 2.01 1lbyA1 PRO 83 HD2 -0.04 0.08 0.17 -0.04 3.68 3.85 1lbyA1 PRO 83 HD3 -0.13 0.14 0.13 -0.04 3.65 3.75 1lbyA1 LEU 84 H 0.04 -0.05 -0.37 -0.55 8.37 7.44 1lbyA1 LEU 84 HA 0.10 0.31 0.29 -0.75 4.35 4.30 1lbyA1 LEU 84 HB2 0.06 0.30 0.12 -0.04 1.64 2.08 1lbyA1 LEU 84 HB3 0.03 -0.14 -0.16 -0.04 1.64 1.33 1lbyA1 LEU 84 HG 0.04 -0.15 -0.19 -0.04 1.64 1.30 1lbyA1 LEU 84 HD13 0.07 0.03 -0.19 -0.04 0.93 0.80 1lbyA1 LEU 84 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 1lbyA1 ASP 85 H 0.08 0.47 0.24 -0.55 8.40 8.64 1lbyA1 ASP 85 HA 0.08 0.01 0.71 -0.75 4.63 4.67 1lbyA1 ASP 85 HB2 0.06 0.04 0.16 -0.04 2.71 2.93 1lbyA1 ASP 85 HB3 0.04 -0.00 0.16 -0.04 2.70 2.86 1lbyA1 GLY 86 H 0.10 0.06 0.32 -0.55 8.43 8.36 1lbyA1 GLY 86 HA2 0.17 0.34 0.58 -0.51 4.01 4.58 1lbyA1 GLY 86 HA3 0.22 0.23 1.07 -0.51 4.01 5.02 1lbyA1 THR 87 H 0.09 0.05 0.19 -0.55 8.28 8.06 1lbyA1 THR 87 HA -0.03 0.11 0.35 -0.75 4.39 4.07 1lbyA1 THR 87 HB 0.08 -0.06 0.19 -0.04 4.32 4.49 1lbyA1 THR 87 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1lbyA1 PHE 88 H 0.22 0.06 -0.02 -0.55 8.34 8.05 1lbyA1 PHE 88 HA 0.01 0.08 0.35 -0.75 4.62 4.30 1lbyA1 PHE 88 HB2 0.04 -0.03 0.13 -0.04 3.15 3.25 1lbyA1 PHE 88 HB3 0.06 -0.01 0.05 -0.04 3.06 3.13 1lbyA1 PHE 88 HD2 0.05 0.00 -0.12 -0.04 7.28 7.18 1lbyA1 PHE 88 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 1lbyA1 PHE 88 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 1lbyA1 ASN 89 H 0.22 0.13 -0.39 -0.55 8.53 7.94 1lbyA1 ASN 89 HA 0.15 0.06 0.53 -0.75 4.76 4.75 1lbyA1 ASN 89 HB2 0.28 0.23 0.27 -0.04 2.88 3.62 1lbyA1 ASN 89 HB3 0.30 0.02 0.09 -0.04 2.79 3.16 1lbyA1 ASN 89 HD21 0.26 0.62 0.26 -0.04 7.03 8.13 1lbyA1 ASN 89 HD22 0.25 0.13 0.13 -0.04 7.74 8.21 1lbyA1 ALA 90 H -0.16 0.43 0.01 -0.55 8.40 8.14 1lbyA1 ALA 90 HA -0.50 0.09 0.46 -0.75 4.34 3.64 1lbyA1 ALA 90 HB3 -1.11 -0.01 -0.00 -0.04 1.41 0.25 1lbyA1 THR 91 H -0.16 0.54 -0.08 -0.55 8.28 8.03 1lbyA1 THR 91 HA -0.12 0.02 0.27 -0.75 4.39 3.81 1lbyA1 THR 91 HB -0.11 -0.01 0.02 -0.04 4.32 4.17 1lbyA1 THR 91 HG23 -0.08 0.00 -0.17 -0.04 1.22 0.93 1lbyA1 ARG 92 H -0.13 0.21 -0.69 -0.55 8.46 7.30 1lbyA1 ARG 92 HA -0.08 0.16 0.89 -0.75 4.34 4.55 1lbyA1 ARG 92 HB2 -0.07 -0.01 0.08 -0.04 1.90 1.86 1lbyA1 ARG 92 HB3 -0.11 -0.03 0.12 -0.04 1.80 1.73 1lbyA1 ARG 92 HG2 -0.34 -0.09 -0.17 -0.04 1.67 1.02 1lbyA1 ARG 92 HG3 -0.34 0.34 0.12 -0.04 1.67 1.76 1lbyA1 ARG 92 HD2 -0.68 -0.03 -0.01 -0.04 3.22 2.47 1lbyA1 ARG 92 HD3 -0.19 -0.02 0.01 -0.04 3.22 2.97 1lbyA1 GLY 93 H -0.03 0.49 -0.10 -0.55 8.43 8.24 1lbyA1 GLY 93 HA2 0.08 0.02 0.30 -0.51 4.01 3.89 1lbyA1 GLY 93 HA3 0.04 0.00 0.33 -0.51 4.01 3.87 1lbyA1 ILE 94 H 0.11 0.66 -0.02 -0.55 8.25 8.46 1lbyA1 ILE 94 HA 0.12 0.21 0.89 -0.75 4.18 4.65 1lbyA1 ILE 94 HB 0.17 -0.02 0.19 -0.04 1.89 2.19 1lbyA1 ILE 94 HG12 0.11 -0.01 0.01 -0.04 1.49 1.55 1lbyA1 ILE 94 HG13 0.08 0.14 -0.24 -0.04 1.21 1.14 1lbyA1 ILE 94 HG23 0.18 -0.05 -0.09 -0.04 0.93 0.94 1lbyA1 ILE 94 HD13 0.12 -0.02 0.00 -0.04 0.88 0.94 1lbyA1 PRO 95 HA 0.02 0.10 0.12 -0.51 4.44 4.17 1lbyA1 PRO 95 HB2 -0.01 -0.06 0.17 -0.04 2.28 2.34 1lbyA1 PRO 95 HB3 0.02 0.10 0.03 -0.04 2.02 2.13 1lbyA1 PRO 95 HG2 0.06 -0.01 0.02 -0.04 2.03 2.05 1lbyA1 PRO 95 HG3 0.05 0.08 0.05 -0.04 2.03 2.18 1lbyA1 PRO 95 HD2 0.11 0.06 0.11 -0.04 3.68 3.92 1lbyA1 PRO 95 HD3 0.10 0.30 0.22 -0.04 3.65 4.22 1lbyA1 VAL 96 H 0.22 0.56 -0.39 -0.55 8.24 8.08 1lbyA1 VAL 96 HA -0.05 0.09 0.83 -0.75 4.13 4.24 1lbyA1 VAL 96 HB 0.20 0.07 0.06 -0.04 2.12 2.40 1lbyA1 VAL 96 HG13 0.03 -0.05 -0.15 -0.04 0.97 0.77 1lbyA1 VAL 96 HG23 0.15 0.02 -0.28 -0.04 0.95 0.80 1lbyA1 TYR 97 H -0.25 0.20 0.06 -0.55 8.29 7.75 1lbyA1 TYR 97 HA 0.04 0.06 0.56 -0.75 4.56 4.46 1lbyA1 TYR 97 HB2 0.06 -0.01 -0.14 -0.04 3.06 2.93 1lbyA1 TYR 97 HB3 0.07 0.26 0.25 -0.04 2.98 3.52 1lbyA1 TYR 97 HD2 0.07 0.06 -0.39 -0.04 7.15 6.84 1lbyA1 TYR 97 HE2 0.05 0.14 -0.27 -0.04 6.85 6.73 1lbyA1 SER 98 H 0.15 0.66 0.32 -0.55 8.46 9.04 1lbyA1 SER 98 HA 0.12 0.06 1.08 -0.75 4.49 5.00 1lbyA1 SER 98 HB2 0.01 -0.19 -0.15 -0.04 3.95 3.58 1lbyA1 SER 98 HB3 0.06 0.15 -0.15 -0.04 3.93 3.95 1lbyA1 VAL 99 H 0.19 0.46 0.29 -0.55 8.24 8.63 1lbyA1 VAL 99 HA 0.10 0.18 0.80 -0.75 4.13 4.45 1lbyA1 VAL 99 HB 0.11 0.09 0.05 -0.04 2.12 2.33 1lbyA1 VAL 99 HG13 0.22 0.00 0.06 -0.04 0.97 1.21 1lbyA1 VAL 99 HG23 0.08 -0.02 -0.07 -0.04 0.95 0.90 1lbyA1 SER 100 H 0.09 0.54 0.33 -0.55 8.46 8.87 1lbyA1 SER 100 HA 0.15 0.38 1.17 -0.75 4.49 5.44 1lbyA1 SER 100 HB2 0.02 -0.08 -0.04 -0.04 3.95 3.81 1lbyA1 SER 100 HB3 0.05 -0.06 0.16 -0.04 3.93 4.04 1lbyA1 LEU 101 H 0.22 0.72 0.42 -0.55 8.37 9.19 1lbyA1 LEU 101 HA 0.02 0.35 1.14 -0.75 4.35 5.11 1lbyA1 LEU 101 HB2 0.37 -0.03 0.01 -0.04 1.64 1.95 1lbyA1 LEU 101 HB3 0.09 0.02 -0.10 -0.04 1.64 1.60 1lbyA1 LEU 101 HG 0.12 -0.03 -0.64 -0.04 1.64 1.05 1lbyA1 LEU 101 HD13 0.14 0.01 -0.15 -0.04 0.93 0.89 1lbyA1 LEU 101 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.69 1lbyA1 CYS 102 H -0.10 0.41 0.22 -0.55 8.50 8.49 1lbyA1 CYS 102 HA 0.07 0.30 1.05 -0.75 4.58 5.24 1lbyA1 CYS 102 HB2 -0.01 -0.17 -0.18 -0.04 2.97 2.57 1lbyA1 CYS 102 HB3 -0.06 -0.06 0.12 -0.04 2.97 2.94 1lbyA1 PHE 103 H 0.11 0.53 0.28 -0.55 8.34 8.71 1lbyA1 PHE 103 HA -0.07 0.36 1.01 -0.75 4.62 5.17 1lbyA1 PHE 103 HB2 -1.10 -0.09 0.12 -0.04 3.15 2.04 1lbyA1 PHE 103 HB3 -0.65 0.08 -0.07 -0.04 3.06 2.38 1lbyA1 PHE 103 HD2 -0.03 0.04 -0.20 -0.04 7.28 7.04 1lbyA1 PHE 103 HE2 -0.02 0.01 -0.19 -0.04 7.38 7.14 1lbyA1 PHE 103 HZ -0.09 0.01 -0.16 -0.04 7.32 7.04 1lbyA1 SER 104 H 0.07 0.90 0.42 -0.55 8.46 9.31 1lbyA1 SER 104 HA 0.05 0.15 1.07 -0.75 4.49 5.00 1lbyA1 SER 104 HB2 0.00 -0.05 -0.23 -0.04 3.95 3.64 1lbyA1 SER 104 HB3 -0.47 0.08 0.08 -0.04 3.93 3.57 1lbyA1 TYR 105 H 0.18 0.64 0.25 -0.55 8.29 8.80 1lbyA1 TYR 105 HA 0.16 0.14 0.70 -0.75 4.56 4.79 1lbyA1 TYR 105 HB2 0.06 0.04 0.18 -0.04 3.06 3.31 1lbyA1 TYR 105 HB3 0.02 -0.00 0.25 -0.04 2.98 3.21 1lbyA1 TYR 105 HD2 -0.02 0.05 0.05 -0.04 7.15 7.19 1lbyA1 TYR 105 HE2 -0.40 0.06 0.04 -0.04 6.85 6.51 1lbyA1 SER 106 H -0.00 0.10 -0.40 -0.55 8.46 7.61 1lbyA1 SER 106 HA 0.06 0.24 0.39 -0.75 4.49 4.43 1lbyA1 SER 106 HB2 -0.08 -0.00 0.16 -0.04 3.95 3.99 1lbyA1 SER 106 HB3 0.02 0.13 -0.13 -0.04 3.93 3.90 1lbyA1 ASP 107 H -0.56 0.22 0.07 -0.55 8.40 7.58 1lbyA1 ASP 107 HA -1.55 0.14 0.64 -0.75 4.63 3.10 1lbyA1 ASP 107 HB2 -0.58 -0.23 0.23 -0.04 2.71 2.09 1lbyA1 ASP 107 HB3 -1.57 0.10 0.10 -0.04 2.70 1.30 1lbyA1 LYS 108 H -0.42 0.20 -0.83 -0.55 8.42 6.82 1lbyA1 LYS 108 HA 0.02 0.35 0.85 -0.75 4.32 4.79 1lbyA1 LYS 108 HB2 -0.08 -0.07 -0.07 -0.04 1.87 1.62 1lbyA1 LYS 108 HB3 -0.00 0.04 -0.02 -0.04 1.79 1.77 1lbyA1 LYS 108 HG2 -0.03 0.17 -0.17 -0.04 1.46 1.39 1lbyA1 LYS 108 HG3 -0.08 -0.08 -0.26 -0.04 1.46 1.00 1lbyA1 LYS 108 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 1lbyA1 LYS 108 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1lbyA1 LYS 108 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1lbyA1 LYS 108 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1lbyA1 LEU 109 H 0.19 0.62 0.13 -0.55 8.37 8.77 1lbyA1 LEU 109 HA 0.36 -0.01 0.30 -0.75 4.35 4.24 1lbyA1 LEU 109 HB2 0.16 -0.02 0.06 -0.04 1.64 1.80 1lbyA1 LEU 109 HB3 0.11 0.19 0.13 -0.04 1.64 2.02 1lbyA1 LEU 109 HG 0.12 -0.02 -0.26 -0.04 1.64 1.44 1lbyA1 LEU 109 HD13 0.14 -0.03 0.04 -0.04 0.93 1.04 1lbyA1 LEU 109 HD23 0.05 0.05 -0.05 -0.04 0.89 0.90 1lbyA1 LYS 110 H 0.08 0.31 -0.28 -0.55 8.42 7.97 1lbyA1 LYS 110 HA 0.11 0.09 0.39 -0.75 4.32 4.16 1lbyA1 LYS 110 HB2 0.06 0.00 0.10 -0.04 1.87 1.99 1lbyA1 LYS 110 HB3 0.06 -0.08 0.13 -0.04 1.79 1.86 1lbyA1 LYS 110 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 1lbyA1 LYS 110 HG3 0.05 0.05 -0.39 -0.04 1.46 1.13 1lbyA1 LYS 110 HD2 0.04 0.02 -0.09 -0.04 1.69 1.61 1lbyA1 LYS 110 HD3 0.03 -0.08 -0.11 -0.04 1.68 1.49 1lbyA1 LYS 110 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 1lbyA1 LYS 110 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 1lbyA1 ASP 111 H 0.06 0.42 -0.44 -0.55 8.40 7.89 1lbyA1 ASP 111 HA 0.14 0.24 0.78 -0.75 4.63 5.03 1lbyA1 ASP 111 HB2 0.02 0.01 0.02 -0.04 2.71 2.71 1lbyA1 ASP 111 HB3 0.15 -0.08 0.09 -0.04 2.70 2.82 1lbyA1 ALA 112 H 0.13 0.35 -0.29 -0.55 8.40 8.05 1lbyA1 ALA 112 HA -0.03 0.05 0.64 -0.75 4.34 4.25 1lbyA1 ALA 112 HB3 -0.08 -0.01 0.04 -0.04 1.41 1.33 1lbyA1 PHE 113 H -0.30 0.50 0.43 -0.55 8.34 8.42 1lbyA1 PHE 113 HA 0.10 0.25 0.97 -0.75 4.62 5.18 1lbyA1 PHE 113 HB2 0.13 -0.11 0.12 -0.04 3.15 3.25 1lbyA1 PHE 113 HB3 0.04 0.08 0.01 -0.04 3.06 3.14 1lbyA1 PHE 113 HD2 -0.37 -0.09 -0.15 -0.04 7.28 6.64 1lbyA1 PHE 113 HE2 -0.37 0.04 -0.43 -0.04 7.38 6.58 1lbyA1 PHE 113 HZ -0.11 -0.00 -0.23 -0.04 7.32 6.94 1lbyA1 PHE 114 H -0.68 0.34 0.30 -0.55 8.34 7.74 1lbyA1 PHE 114 HA -0.05 0.33 1.02 -0.75 4.62 5.16 1lbyA1 PHE 114 HB2 -0.33 -0.03 -0.27 -0.04 3.15 2.49 1lbyA1 PHE 114 HB3 -0.59 -0.10 0.01 -0.04 3.06 2.34 1lbyA1 PHE 114 HD2 0.03 -0.07 -0.10 -0.04 7.28 7.10 1lbyA1 PHE 114 HE2 0.09 -0.05 -0.16 -0.04 7.38 7.22 1lbyA1 PHE 114 HZ -0.41 -0.01 -0.07 -0.04 7.32 6.78 1lbyA1 GLY 115 H -0.50 0.46 0.35 -0.55 8.43 8.19 1lbyA1 GLY 115 HA2 0.03 0.23 1.05 -0.51 4.01 4.81 1lbyA1 GLY 115 HA3 0.16 -0.01 0.41 -0.51 4.01 4.06 1lbyA1 TYR 116 H 0.20 0.41 0.34 -0.55 8.29 8.69 1lbyA1 TYR 116 HA 0.16 0.25 0.99 -0.75 4.56 5.22 1lbyA1 TYR 116 HB2 0.40 0.03 -0.27 -0.04 3.06 3.18 1lbyA1 TYR 116 HB3 0.26 -0.09 0.08 -0.04 2.98 3.19 1lbyA1 TYR 116 HD2 0.23 -0.03 -0.12 -0.04 7.15 7.19 1lbyA1 TYR 116 HE2 0.15 -0.01 -0.11 -0.04 6.85 6.84 1lbyA1 VAL 117 H -0.31 0.71 0.17 -0.55 8.24 8.26 1lbyA1 VAL 117 HA 0.05 0.24 1.03 -0.75 4.13 4.69 1lbyA1 VAL 117 HB -0.11 0.02 0.01 -0.04 2.12 1.99 1lbyA1 VAL 117 HG13 -0.11 -0.02 -0.39 -0.04 0.97 0.42 1lbyA1 VAL 117 HG23 -0.07 0.00 -0.36 -0.04 0.95 0.48 1lbyA1 TYR 118 H 0.18 0.60 0.24 -0.55 8.29 8.76 1lbyA1 TYR 118 HA -0.05 0.28 0.97 -0.75 4.56 5.00 1lbyA1 TYR 118 HB2 0.21 -0.01 -0.02 -0.04 3.06 3.20 1lbyA1 TYR 118 HB3 0.17 -0.06 0.14 -0.04 2.98 3.19 1lbyA1 TYR 118 HD2 0.14 -0.10 -0.35 -0.04 7.15 6.80 1lbyA1 TYR 118 HE2 0.06 0.05 -0.13 -0.04 6.85 6.79 1lbyA1 ASN 119 H -0.25 1.00 0.25 -0.55 8.53 8.99 1lbyA1 ASN 119 HA -0.06 0.04 0.59 -0.75 4.76 4.58 1lbyA1 ASN 119 HB2 -0.03 0.15 0.17 -0.04 2.88 3.13 1lbyA1 ASN 119 HB3 -0.20 -0.38 0.30 -0.04 2.79 2.48 1lbyA1 ASN 119 HD21 0.01 0.14 0.05 -0.04 7.03 7.19 1lbyA1 ASN 119 HD22 0.06 0.06 0.02 -0.04 7.74 7.83 1lbyA1 LEU 120 H 0.03 0.38 0.51 -0.55 8.37 8.74 1lbyA1 LEU 120 HA 0.27 0.07 0.30 -0.75 4.35 4.25 1lbyA1 LEU 120 HB2 0.19 0.08 -0.03 -0.04 1.64 1.84 1lbyA1 LEU 120 HB3 0.25 0.08 -0.05 -0.04 1.64 1.88 1lbyA1 LEU 120 HG 0.25 -0.05 0.04 -0.04 1.64 1.83 1lbyA1 LEU 120 HD13 0.21 -0.02 -0.26 -0.04 0.93 0.81 1lbyA1 LEU 120 HD23 0.14 0.03 -0.12 -0.04 0.89 0.89 1lbyA1 ALA 121 H -0.40 0.04 -0.22 -0.55 8.40 7.28 1lbyA1 ALA 121 HA -0.15 0.18 0.49 -0.75 4.34 4.10 1lbyA1 ALA 121 HB3 -0.43 0.00 -0.03 -0.04 1.41 0.91 1lbyA1 THR 122 H -0.12 -0.06 -0.06 -0.55 8.28 7.49 1lbyA1 THR 122 HA -0.03 0.27 0.76 -0.75 4.39 4.63 1lbyA1 THR 122 HB -0.05 0.04 0.10 -0.04 4.32 4.37 1lbyA1 THR 122 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.14 1lbyA1 GLY 123 H -0.09 0.60 -0.13 -0.55 8.43 8.27 1lbyA1 GLY 123 HA2 -0.17 0.01 0.22 -0.51 4.01 3.55 1lbyA1 GLY 123 HA3 -0.03 0.10 0.44 -0.51 4.01 4.01 1lbyA1 ASP 124 H -0.27 -0.01 -0.20 -0.55 8.40 7.37 1lbyA1 ASP 124 HA -0.28 0.15 0.60 -0.75 4.63 4.35 1lbyA1 ASP 124 HB2 -0.13 -0.13 0.13 -0.04 2.71 2.54 1lbyA1 ASP 124 HB3 -0.27 0.01 -0.06 -0.04 2.70 2.34 1lbyA1 GLU 125 H -0.31 0.20 0.25 -0.55 8.60 8.19 1lbyA1 GLU 125 HA -0.30 0.12 0.93 -0.75 4.29 4.29 1lbyA1 GLU 125 HB2 0.04 0.08 -0.01 -0.04 2.09 2.16 1lbyA1 GLU 125 HB3 -0.02 -0.07 0.16 -0.04 1.99 2.02 1lbyA1 GLU 125 HG2 0.07 0.04 -0.41 -0.04 2.34 2.00 1lbyA1 GLU 125 HG3 0.12 -0.01 -0.08 -0.04 2.34 2.33 1lbyA1 TYR 126 H -0.08 0.61 0.37 -0.55 8.29 8.64 1lbyA1 TYR 126 HA -0.03 0.41 1.06 -0.75 4.56 5.24 1lbyA1 TYR 126 HB2 -0.13 -0.14 0.08 -0.04 3.06 2.83 1lbyA1 TYR 126 HB3 -0.09 0.06 0.14 -0.04 2.98 3.04 1lbyA1 TYR 126 HD2 -0.12 0.20 -0.02 -0.04 7.15 7.16 1lbyA1 TYR 126 HE2 -0.07 0.00 -0.12 -0.04 6.85 6.62 1lbyA1 TYR 127 H 0.04 0.53 0.33 -0.55 8.29 8.65 1lbyA1 TYR 127 HA -0.04 0.04 0.32 -0.75 4.56 4.13 1lbyA1 TYR 127 HB2 -0.17 0.24 0.36 -0.04 3.06 3.45 1lbyA1 TYR 127 HB3 0.16 0.07 0.14 -0.04 2.98 3.32 1lbyA1 TYR 127 HD2 -0.04 0.01 -0.32 -0.04 7.15 6.76 1lbyA1 TYR 127 HE2 0.09 -0.04 -0.18 -0.04 6.85 6.68 1lbyA1 ALA 128 H -0.02 0.34 0.33 -0.55 8.40 8.50 1lbyA1 ALA 128 HA -0.10 0.37 0.94 -0.75 4.34 4.79 1lbyA1 ALA 128 HB3 -0.15 0.00 -0.02 -0.04 1.41 1.20 1lbyA1 ASP 129 H 0.15 0.37 0.21 -0.55 8.40 8.58 1lbyA1 ASP 129 HA 0.42 0.32 0.67 -0.75 4.63 5.28 1lbyA1 ASP 129 HB2 0.42 -0.12 0.30 -0.04 2.71 3.27 1lbyA1 ASP 129 HB3 0.61 0.08 0.04 -0.04 2.70 3.39 1lbyA1 SER 130 H 0.27 0.13 0.20 -0.55 8.46 8.52 1lbyA1 SER 130 HA 0.14 0.17 0.44 -0.75 4.49 4.49 1lbyA1 SER 130 HB2 0.12 0.06 0.17 -0.04 3.95 4.27 1lbyA1 SER 130 HB3 0.19 0.02 0.17 -0.04 3.93 4.27 1lbyA1 SER 131 H 0.20 -0.09 -0.50 -0.55 8.46 7.51 1lbyA1 SER 131 HA 0.09 0.25 0.92 -0.75 4.49 5.00 1lbyA1 SER 131 HB2 0.14 0.04 0.08 -0.04 3.95 4.17 1lbyA1 SER 131 HB3 0.17 -0.12 -0.02 -0.04 3.93 3.93 1lbyA1 GLY 132 H 0.07 0.11 -0.04 -0.55 8.43 8.03 1lbyA1 GLY 132 HA2 -0.15 0.14 0.32 -0.51 4.01 3.80 1lbyA1 GLY 132 HA3 -0.25 0.25 0.87 -0.51 4.01 4.36 1lbyA1 ALA 133 H -0.36 0.32 0.16 -0.55 8.40 7.97 1lbyA1 ALA 133 HA -0.27 0.14 1.02 -0.75 4.34 4.48 1lbyA1 ALA 133 HB3 -0.21 0.04 0.02 -0.04 1.41 1.21 1lbyA1 TYR 134 H -0.17 0.48 0.36 -0.55 8.29 8.42 1lbyA1 TYR 134 HA -0.14 0.36 0.82 -0.75 4.56 4.85 1lbyA1 TYR 134 HB2 -0.57 -0.07 -0.10 -0.04 3.06 2.27 1lbyA1 TYR 134 HB3 -0.14 -0.13 -0.30 -0.04 2.98 2.37 1lbyA1 TYR 134 HD2 -0.45 0.03 -0.41 -0.04 7.15 6.28 1lbyA1 TYR 134 HE2 -0.06 -0.04 -0.18 -0.04 6.85 6.53 1lbyA1 ARG 135 H 0.01 0.87 0.19 -0.55 8.46 8.98 1lbyA1 ARG 135 HA -0.27 0.28 0.90 -0.75 4.34 4.51 1lbyA1 ARG 135 HB2 -0.10 0.00 -0.07 -0.04 1.90 1.69 1lbyA1 ARG 135 HB3 -0.09 0.10 0.10 -0.04 1.80 1.87 1lbyA1 ARG 135 HG2 -0.42 -0.01 -0.10 -0.04 1.67 1.10 1lbyA1 ARG 135 HG3 -0.65 -0.06 -0.06 -0.04 1.67 0.86 1lbyA1 ARG 135 HD2 -0.10 -0.04 -0.06 -0.04 3.22 2.98 1lbyA1 ARG 135 HD3 -0.06 0.05 -0.03 -0.04 3.22 3.15 1lbyA1 ASN 136 H -0.15 0.71 0.29 -0.55 8.53 8.83 1lbyA1 ASN 136 HA -0.04 -0.00 0.39 -0.75 4.76 4.36 1lbyA1 ASN 136 HB2 -0.07 0.15 -0.00 -0.04 2.88 2.92 1lbyA1 ASN 136 HB3 -0.05 0.02 0.24 -0.04 2.79 2.96 1lbyA1 ASN 136 HD21 -0.17 -0.04 -0.01 -0.04 7.03 6.76 1lbyA1 ASN 136 HD22 -0.11 0.07 -0.06 -0.04 7.74 7.60 1lbyA1 GLY 137 H 0.07 0.04 -0.39 -0.55 8.43 7.60 1lbyA1 GLY 137 HA2 0.05 -0.04 0.18 -0.51 4.01 3.69 1lbyA1 GLY 137 HA3 0.04 0.13 0.41 -0.51 4.01 4.08 1lbyA1 GLU 138 H 0.05 0.54 -0.44 -0.55 8.60 8.21 1lbyA1 GLU 138 HA 0.11 0.17 1.12 -0.75 4.29 4.93 1lbyA1 GLU 138 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 1lbyA1 GLU 138 HB3 0.00 0.10 0.03 -0.04 1.99 2.08 1lbyA1 GLU 138 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1lbyA1 GLU 138 HG3 0.04 0.04 -0.12 -0.04 2.34 2.25 1lbyA1 ARG 139 H 0.05 0.08 0.16 -0.55 8.46 8.20 1lbyA1 ARG 139 HA -0.52 0.26 0.49 -0.75 4.34 3.82 1lbyA1 ARG 139 HB2 -0.11 -0.05 0.14 -0.04 1.90 1.84 1lbyA1 ARG 139 HB3 -0.09 -0.05 0.08 -0.04 1.80 1.70 1lbyA1 ARG 139 HG2 -0.15 -0.05 0.02 -0.04 1.67 1.44 1lbyA1 ARG 139 HG3 -0.23 0.11 0.03 -0.04 1.67 1.53 1lbyA1 ARG 139 HD2 -0.64 0.16 0.18 -0.04 3.22 2.88 1lbyA1 ARG 139 HD3 -0.59 -0.08 0.01 -0.04 3.22 2.53 1lbyA1 ILE 140 H -0.31 0.58 0.33 -0.55 8.25 8.30 1lbyA1 ILE 140 HA -0.10 0.14 0.74 -0.75 4.18 4.20 1lbyA1 ILE 140 HB -0.08 0.16 -0.05 -0.04 1.89 1.88 1lbyA1 ILE 140 HG12 -0.17 -0.01 -0.77 -0.04 1.49 0.50 1lbyA1 ILE 140 HG13 -0.15 -0.01 -0.35 -0.04 1.21 0.66 1lbyA1 ILE 140 HG23 -0.03 0.03 -0.16 -0.04 0.93 0.73 1lbyA1 ILE 140 HD13 0.05 -0.03 -0.37 -0.04 0.88 0.48 1lbyA1 GLU 141 H -0.10 0.28 0.23 -0.55 8.60 8.47 1lbyA1 GLU 141 HA -0.16 0.02 0.75 -0.75 4.29 4.15 1lbyA1 GLU 141 HB2 -0.09 -0.14 0.03 -0.04 2.09 1.86 1lbyA1 GLU 141 HB3 -0.10 0.07 0.25 -0.04 1.99 2.17 1lbyA1 GLU 141 HG2 -0.15 0.16 0.37 -0.04 2.34 2.68 1lbyA1 GLU 141 HG3 -0.11 -0.14 -0.08 -0.04 2.34 1.97 1lbyA1 VAL 142 H -0.16 0.53 0.26 -0.55 8.24 8.31 1lbyA1 VAL 142 HA -0.23 0.13 0.41 -0.75 4.13 3.69 1lbyA1 VAL 142 HB -0.13 -0.03 -0.05 -0.04 2.12 1.88 1lbyA1 VAL 142 HG13 -0.06 0.04 0.00 -0.04 0.97 0.92 1lbyA1 VAL 142 HG23 -0.56 -0.01 -0.16 -0.04 0.95 0.18 1lbyA1 SER 143 H -0.02 0.12 0.20 -0.55 8.46 8.21 1lbyA1 SER 143 HA -0.02 0.14 0.52 -0.75 4.49 4.37 1lbyA1 SER 143 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 1lbyA1 SER 143 HB3 0.02 0.14 0.19 -0.04 3.93 4.24 1lbyA1 ASP 144 H 0.01 0.12 0.15 -0.55 8.40 8.13 1lbyA1 ASP 144 HA 0.02 0.36 1.17 -0.75 4.63 5.43 1lbyA1 ASP 144 HB2 0.01 -0.04 0.27 -0.04 2.71 2.91 1lbyA1 ASP 144 HB3 0.00 0.06 0.10 -0.04 2.70 2.82 1lbyA1 ALA 145 H 0.03 0.09 -0.08 -0.55 8.40 7.91 1lbyA1 ALA 145 HA 0.03 0.03 0.56 -0.75 4.34 4.21 1lbyA1 ALA 145 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1lbyA1 GLU 146 H 0.04 0.16 0.12 -0.55 8.60 8.37 1lbyA1 GLU 146 HA 0.06 0.16 0.77 -0.75 4.29 4.53 1lbyA1 GLU 146 HB2 0.04 0.04 0.02 -0.04 2.09 2.15 1lbyA1 GLU 146 HB3 0.04 -0.01 -0.12 -0.04 1.99 1.86 1lbyA1 GLU 146 HG2 0.03 -0.03 0.08 -0.04 2.34 2.38 1lbyA1 GLU 146 HG3 0.03 0.01 -0.07 -0.04 2.34 2.26 1lbyA1 GLU 147 H 0.06 0.12 -0.18 -0.55 8.60 8.06 1lbyA1 GLU 147 HA 0.05 0.24 0.95 -0.75 4.29 4.78 1lbyA1 GLU 147 HB2 0.09 0.01 0.04 -0.04 2.09 2.19 1lbyA1 GLU 147 HB3 0.12 -0.10 -0.03 -0.04 1.99 1.94 1lbyA1 GLU 147 HG2 0.06 0.04 0.01 -0.04 2.34 2.40 1lbyA1 GLU 147 HG3 0.04 0.03 0.05 -0.04 2.34 2.43 1lbyA1 LEU 148 H 0.05 0.19 0.06 -0.55 8.37 8.12 1lbyA1 LEU 148 HA 0.10 0.12 0.36 -0.75 4.35 4.17 1lbyA1 LEU 148 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.55 1lbyA1 LEU 148 HB3 -0.08 -0.00 0.03 -0.04 1.64 1.54 1lbyA1 LEU 148 HG 0.02 -0.05 -0.06 -0.04 1.64 1.51 1lbyA1 LEU 148 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 1lbyA1 LEU 148 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.58 1lbyA1 TYR 149 H 0.18 -0.01 -0.43 -0.55 8.29 7.47 1lbyA1 TYR 149 HA 0.05 0.24 0.45 -0.75 4.56 4.53 1lbyA1 TYR 149 HB2 0.01 0.01 0.04 -0.04 3.06 3.08 1lbyA1 TYR 149 HB3 0.02 -0.07 0.12 -0.04 2.98 3.00 1lbyA1 TYR 149 HD2 0.02 0.13 -0.01 -0.04 7.15 7.25 1lbyA1 TYR 149 HE2 0.02 0.04 0.00 -0.04 6.85 6.87 1lbyA1 CYS 150 H 0.16 0.39 0.13 -0.55 8.50 8.63 1lbyA1 CYS 150 HA -0.07 0.20 0.80 -0.75 4.58 4.75 1lbyA1 CYS 150 HB2 0.05 -0.17 0.08 -0.04 2.97 2.89 1lbyA1 CYS 150 HB3 0.07 0.17 -0.30 -0.04 2.97 2.87 1lbyA1 ASN 151 H -0.01 0.18 0.16 -0.55 8.53 8.32 1lbyA1 ASN 151 HA 0.02 0.13 0.80 -0.75 4.76 4.96 1lbyA1 ASN 151 HB2 -0.14 -0.11 0.34 -0.04 2.88 2.93 1lbyA1 ASN 151 HB3 -0.43 0.09 0.11 -0.04 2.79 2.51 1lbyA1 ASN 151 HD21 -0.15 0.02 0.03 -0.04 7.03 6.89 1lbyA1 ASN 151 HD22 -0.18 0.07 0.09 -0.04 7.74 7.68 1lbyA1 ALA 152 H -0.01 0.68 0.31 -0.55 8.40 8.84 1lbyA1 ALA 152 HA -0.03 0.14 0.91 -0.75 4.34 4.60 1lbyA1 ALA 152 HB3 -0.78 0.03 -0.07 -0.04 1.41 0.55 1lbyA1 ILE 153 H -0.10 0.48 0.21 -0.55 8.25 8.30 1lbyA1 ILE 153 HA -0.26 0.32 0.98 -0.75 4.18 4.46 1lbyA1 ILE 153 HB 0.08 -0.05 0.21 -0.04 1.89 2.09 1lbyA1 ILE 153 HG12 -0.30 0.11 -0.02 -0.04 1.49 1.24 1lbyA1 ILE 153 HG13 0.08 -0.06 -0.03 -0.04 1.21 1.17 1lbyA1 ILE 153 HG23 0.10 -0.01 -0.02 -0.04 0.93 0.96 1lbyA1 ILE 153 HD13 -0.55 -0.01 -0.12 -0.04 0.88 0.16 1lbyA1 ILE 154 H -0.29 0.40 0.19 -0.55 8.25 7.99 1lbyA1 ILE 154 HA -0.31 0.27 1.01 -0.75 4.18 4.40 1lbyA1 ILE 154 HB -0.38 0.10 -0.35 -0.04 1.89 1.21 1lbyA1 ILE 154 HG12 0.02 -0.09 -0.49 -0.04 1.49 0.89 1lbyA1 ILE 154 HG13 -0.11 -0.01 -0.33 -0.04 1.21 0.71 1lbyA1 ILE 154 HG23 -0.19 -0.00 -0.16 -0.04 0.93 0.54 1lbyA1 ILE 154 HD13 -0.10 0.02 -0.21 -0.04 0.88 0.55 1lbyA1 TYR 155 H -0.14 0.72 0.28 -0.55 8.29 8.59 1lbyA1 TYR 155 HA -0.29 0.20 1.02 -0.75 4.56 4.74 1lbyA1 TYR 155 HB2 -0.39 -0.07 0.35 -0.04 3.06 2.91 1lbyA1 TYR 155 HB3 -0.68 0.02 0.08 -0.04 2.98 2.35 1lbyA1 TYR 155 HD2 -0.54 0.08 -0.07 -0.04 7.15 6.58 1lbyA1 TYR 155 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 1lbyA1 TYR 156 H 0.08 0.22 0.04 -0.55 8.29 8.07 1lbyA1 TYR 156 HA -0.07 0.21 0.19 -0.75 4.56 4.14 1lbyA1 TYR 156 HB2 0.01 0.01 -0.06 -0.04 3.06 2.98 1lbyA1 TYR 156 HB3 -0.03 0.18 -0.04 -0.04 2.98 3.06 1lbyA1 TYR 156 HD2 -0.11 0.09 0.05 -0.04 7.15 7.14 1lbyA1 TYR 156 HE2 -0.09 -0.00 0.00 -0.04 6.85 6.72 1lbyA1 PRO 157 HA 0.56 0.05 0.50 -0.51 4.44 5.04 1lbyA1 PRO 157 HB2 0.08 0.07 0.06 -0.04 2.28 2.45 1lbyA1 PRO 157 HB3 0.38 0.05 0.05 -0.04 2.02 2.47 1lbyA1 PRO 157 HG2 0.05 0.06 0.04 -0.04 2.03 2.14 1lbyA1 PRO 157 HG3 0.10 0.02 -0.01 -0.04 2.03 2.11 1lbyA1 PRO 157 HD2 0.07 0.11 0.12 -0.04 3.68 3.94 1lbyA1 PRO 157 HD3 0.11 0.20 0.09 -0.04 3.65 4.01 1lbyA1 ASP 158 H 0.07 0.20 0.21 -0.55 8.40 8.33 1lbyA1 ASP 158 HA -0.01 0.07 0.46 -0.75 4.63 4.39 1lbyA1 ASP 158 HB2 -0.02 0.02 0.10 -0.04 2.71 2.78 1lbyA1 ASP 158 HB3 -0.05 0.01 -0.00 -0.04 2.70 2.61 1lbyA1 ARG 159 H -0.42 0.14 -0.20 -0.55 8.46 7.43 1lbyA1 ARG 159 HA -0.18 0.11 0.57 -0.75 4.34 4.08 1lbyA1 ARG 159 HB2 -0.21 -0.06 0.08 -0.04 1.90 1.67 1lbyA1 ARG 159 HB3 -0.20 0.10 -0.40 -0.04 1.80 1.26 1lbyA1 ARG 159 HG2 -0.81 0.13 -0.47 -0.04 1.67 0.48 1lbyA1 ARG 159 HG3 -0.28 0.08 -0.11 -0.04 1.67 1.32 1lbyA1 ARG 159 HD2 -0.29 -0.15 -0.24 -0.04 3.22 2.49 1lbyA1 ARG 159 HD3 -1.34 -0.11 -0.09 -0.04 3.22 1.64 1lbyA1 LYS 160 H -0.18 0.13 0.10 -0.55 8.42 7.91 1lbyA1 LYS 160 HA -0.10 0.05 0.59 -0.75 4.32 4.11 1lbyA1 LYS 160 HB2 -0.08 -0.00 0.11 -0.04 1.87 1.86 1lbyA1 LYS 160 HB3 -0.04 0.08 0.04 -0.04 1.79 1.82 1lbyA1 LYS 160 HG2 -0.07 -0.01 -0.01 -0.04 1.46 1.33 1lbyA1 LYS 160 HG3 -0.07 -0.02 0.07 -0.04 1.46 1.40 1lbyA1 LYS 160 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 1lbyA1 LYS 160 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 1lbyA1 LYS 160 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1lbyA1 LYS 160 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 1lbyA1 PHE 161 H 0.05 0.18 0.24 -0.55 8.34 8.25 1lbyA1 PHE 161 HA -0.17 0.20 0.67 -0.75 4.62 4.57 1lbyA1 PHE 161 HB2 0.08 -0.01 0.04 -0.04 3.15 3.23 1lbyA1 PHE 161 HB3 -0.56 -0.06 0.05 -0.04 3.06 2.44 1lbyA1 PHE 161 HD2 0.06 0.04 -0.03 -0.04 7.28 7.31 1lbyA1 PHE 161 HE2 0.04 0.04 -0.05 -0.04 7.38 7.37 1lbyA1 PHE 161 HZ 0.04 0.03 -0.03 -0.04 7.32 7.31 1lbyA1 PRO 162 HA -0.03 0.18 0.44 -0.51 4.44 4.51 1lbyA1 PRO 162 HB2 -0.09 -0.05 -0.22 -0.04 2.28 1.88 1lbyA1 PRO 162 HB3 -0.07 0.03 -0.02 -0.04 2.02 1.93 1lbyA1 PRO 162 HG2 -0.30 -0.01 -0.03 -0.04 2.03 1.66 1lbyA1 PRO 162 HG3 -0.14 0.09 0.01 -0.04 2.03 1.95 1lbyA1 PRO 162 HD2 -1.52 0.07 0.12 -0.04 3.68 2.30 1lbyA1 PRO 162 HD3 -0.32 0.15 0.19 -0.04 3.65 3.64 1lbyA1 PHE 163 H -0.71 -0.02 -0.21 -0.55 8.34 6.85 1lbyA1 PHE 163 HA 0.00 -0.01 0.42 -0.75 4.62 4.28 1lbyA1 PHE 163 HB2 0.03 -0.04 -0.19 -0.04 3.15 2.92 1lbyA1 PHE 163 HB3 -0.01 0.21 0.05 -0.04 3.06 3.28 1lbyA1 PHE 163 HD2 0.02 0.05 -0.01 -0.04 7.28 7.30 1lbyA1 PHE 163 HE2 -0.43 -0.01 -0.07 -0.04 7.38 6.83 1lbyA1 PHE 163 HZ -0.43 0.01 -0.08 -0.04 7.32 6.77 1lbyA1 LYS 164 H -0.03 0.20 0.27 -0.55 8.42 8.30 1lbyA1 LYS 164 HA -0.32 0.10 0.59 -0.75 4.32 3.94 1lbyA1 LYS 164 HB2 -1.11 0.00 -0.21 -0.04 1.87 0.50 1lbyA1 LYS 164 HB3 -0.28 -0.07 -0.14 -0.04 1.79 1.26 1lbyA1 LYS 164 HG2 -0.21 -0.00 -0.24 -0.04 1.46 0.97 1lbyA1 LYS 164 HG3 -0.51 0.01 -0.03 -0.04 1.46 0.88 1lbyA1 LYS 164 HD2 -0.30 -0.01 -0.11 -0.04 1.69 1.23 1lbyA1 LYS 164 HD3 -0.17 -0.02 -0.08 -0.04 1.68 1.37 1lbyA1 LYS 164 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1lbyA1 LYS 164 HE3 -0.21 0.03 -0.03 -0.04 2.99 2.73 1lbyA1 ARG 165 H -0.02 0.32 0.18 -0.55 8.46 8.39 1lbyA1 ARG 165 HA 0.03 0.23 0.81 -0.75 4.34 4.66 1lbyA1 ARG 165 HB2 0.00 -0.09 0.05 -0.04 1.90 1.81 1lbyA1 ARG 165 HB3 0.10 0.01 -0.12 -0.04 1.80 1.76 1lbyA1 ARG 165 HG2 0.02 0.04 0.04 -0.04 1.67 1.73 1lbyA1 ARG 165 HG3 -0.03 0.04 -0.19 -0.04 1.67 1.45 1lbyA1 ARG 165 HD2 -0.06 -0.03 -0.05 -0.04 3.22 3.03 1lbyA1 ARG 165 HD3 0.02 0.00 -0.05 -0.04 3.22 3.16 1lbyA1 MET 166 H 0.03 0.27 0.13 -0.55 8.47 8.35 1lbyA1 MET 166 HA -0.09 0.32 0.90 -0.75 4.52 4.90 1lbyA1 MET 166 HB2 0.02 0.01 0.07 -0.04 2.15 2.20 1lbyA1 MET 166 HB3 -0.04 -0.01 0.00 -0.04 2.03 1.94 1lbyA1 MET 166 HG2 0.03 0.05 -0.13 -0.04 2.63 2.54 1lbyA1 MET 166 HG3 0.18 0.03 -0.34 -0.04 2.56 2.39 1lbyA1 MET 166 HE3 0.13 0.02 -0.05 -0.04 2.10 2.16 1lbyA1 ARG 167 H -0.18 0.52 0.35 -0.55 8.46 8.60 1lbyA1 ARG 167 HA -0.26 0.19 0.80 -0.75 4.34 4.32 1lbyA1 ARG 167 HB2 -0.41 -0.01 -0.06 -0.04 1.90 1.37 1lbyA1 ARG 167 HB3 -0.86 -0.05 -0.04 -0.04 1.80 0.81 1lbyA1 ARG 167 HG2 0.04 -0.02 -0.78 -0.04 1.67 0.86 1lbyA1 ARG 167 HG3 0.35 0.01 -0.19 -0.04 1.67 1.80 1lbyA1 ARG 167 HD2 -0.23 -0.04 -0.05 -0.04 3.22 2.86 1lbyA1 ARG 167 HD3 -0.15 0.08 0.05 -0.04 3.22 3.16 1lbyA1 ILE 168 H -0.46 0.30 0.03 -0.55 8.25 7.57 1lbyA1 ILE 168 HA -0.31 -0.00 0.81 -0.75 4.18 3.92 1lbyA1 ILE 168 HB -0.24 0.06 0.19 -0.04 1.89 1.87 1lbyA1 ILE 168 HG12 -0.37 0.13 -0.17 -0.04 1.49 1.04 1lbyA1 ILE 168 HG13 -0.23 -0.04 -0.24 -0.04 1.21 0.66 1lbyA1 ILE 168 HG23 -0.75 -0.02 -0.03 -0.04 0.93 0.09 1lbyA1 ILE 168 HD13 -0.09 -0.01 0.05 -0.04 0.88 0.80 1lbyA1 PHE 169 H 0.20 0.08 0.05 -0.55 8.34 8.12 1lbyA1 PHE 169 HA 0.08 0.26 0.61 -0.75 4.62 4.82 1lbyA1 PHE 169 HB2 0.15 -0.12 -0.04 -0.04 3.15 3.10 1lbyA1 PHE 169 HB3 0.16 0.08 -0.01 -0.04 3.06 3.25 1lbyA1 PHE 169 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.25 1lbyA1 PHE 169 HE2 -0.20 0.06 -0.11 -0.04 7.38 7.09 1lbyA1 PHE 169 HZ 0.13 0.07 -0.10 -0.04 7.32 7.38 1lbyA1 GLY 170 H 0.35 -0.03 -0.07 -0.55 8.43 8.12 1lbyA1 GLY 170 HA2 0.30 -0.00 0.25 -0.51 4.01 4.04 1lbyA1 GLY 170 HA3 0.20 0.25 0.62 -0.51 4.01 4.57 1lbyA1 SER 171 H 0.23 0.06 -0.16 -0.55 8.46 8.05 1lbyA1 SER 171 HA 0.07 0.03 0.40 -0.75 4.49 4.23 1lbyA1 SER 171 HB2 0.11 0.39 -0.33 -0.04 3.95 4.08 1lbyA1 SER 171 HB3 -0.01 -0.04 -0.09 -0.04 3.93 3.75 1lbyA1 ALA 172 H -0.03 0.20 0.03 -0.55 8.40 8.06 1lbyA1 ALA 172 HA 0.03 0.06 0.23 -0.75 4.34 3.90 1lbyA1 ALA 172 HB3 -0.10 0.04 0.02 -0.04 1.41 1.34 1lbyA1 ALA 173 H -0.08 0.02 -0.14 -0.55 8.40 7.65 1lbyA1 ALA 173 HA -0.18 0.14 0.44 -0.75 4.34 3.99 1lbyA1 ALA 173 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.30 1lbyA1 THR 174 H -0.19 0.09 -0.26 -0.55 8.28 7.36 1lbyA1 THR 174 HA -0.50 0.11 0.27 -0.75 4.39 3.53 1lbyA1 THR 174 HB -0.36 0.05 -0.07 -0.04 4.32 3.90 1lbyA1 THR 174 HG23 -0.82 0.03 -0.14 -0.04 1.22 0.24 1lbyA1 GLU 175 H -0.24 0.59 -0.16 -0.55 8.60 8.25 1lbyA1 GLU 175 HA -0.17 0.10 0.40 -0.75 4.29 3.86 1lbyA1 GLU 175 HB2 0.13 0.03 -0.02 -0.04 2.09 2.19 1lbyA1 GLU 175 HB3 0.33 0.04 -0.04 -0.04 1.99 2.27 1lbyA1 GLU 175 HG2 0.37 0.08 -0.06 -0.04 2.34 2.70 1lbyA1 GLU 175 HG3 0.05 0.07 -0.06 -0.04 2.34 2.35 1lbyA1 LEU 176 H -0.45 0.43 -0.32 -0.55 8.37 7.48 1lbyA1 LEU 176 HA -0.40 0.06 0.35 -0.75 4.35 3.61 1lbyA1 LEU 176 HB2 -0.39 0.16 0.11 -0.04 1.64 1.48 1lbyA1 LEU 176 HB3 -0.25 0.04 -0.18 -0.04 1.64 1.21 1lbyA1 LEU 176 HG -1.53 -0.04 -0.08 -0.04 1.64 -0.05 1lbyA1 LEU 176 HD13 -0.27 -0.02 -0.17 -0.04 0.93 0.43 1lbyA1 LEU 176 HD23 -0.26 0.02 -0.17 -0.04 0.89 0.43 1lbyA1 CYS 177 H -0.42 0.21 -0.47 -0.55 8.50 7.27 1lbyA1 CYS 177 HA -0.31 0.08 0.53 -0.75 4.58 4.12 1lbyA1 CYS 177 HB2 -1.05 0.06 0.05 -0.04 2.97 1.99 1lbyA1 CYS 177 HB3 -1.64 0.02 -0.01 -0.04 2.97 1.29 1lbyA1 PHE 178 H -0.25 0.36 -0.27 -0.55 8.34 7.63 1lbyA1 PHE 178 HA 0.00 0.04 0.49 -0.75 4.62 4.40 1lbyA1 PHE 178 HB2 -0.03 0.09 0.19 -0.04 3.15 3.36 1lbyA1 PHE 178 HB3 0.17 -0.04 -0.03 -0.04 3.06 3.11 1lbyA1 PHE 178 HD2 -0.15 -0.03 -0.10 -0.04 7.28 6.96 1lbyA1 PHE 178 HE2 -0.43 -0.02 -0.10 -0.04 7.38 6.79 1lbyA1 PHE 178 HZ -0.21 0.02 -0.08 -0.04 7.32 7.01 1lbyA1 PHE 179 H 0.17 0.28 -0.42 -0.55 8.34 7.81 1lbyA1 PHE 179 HA 0.15 0.19 0.56 -0.75 4.62 4.77 1lbyA1 PHE 179 HB2 0.13 -0.03 -0.19 -0.04 3.15 3.02 1lbyA1 PHE 179 HB3 -0.05 0.01 0.08 -0.04 3.06 3.05 1lbyA1 PHE 179 HD2 0.01 0.04 -0.18 -0.04 7.28 7.12 1lbyA1 PHE 179 HE2 0.03 -0.01 -0.18 -0.04 7.38 7.18 1lbyA1 PHE 179 HZ 0.05 -0.04 -0.35 -0.04 7.32 6.93 1lbyA1 ALA 180 H -0.13 0.52 -0.09 -0.55 8.40 8.16 1lbyA1 ALA 180 HA -0.55 0.03 0.25 -0.75 4.34 3.31 1lbyA1 ALA 180 HB3 -0.19 0.01 -0.07 -0.04 1.41 1.12 1lbyA1 ASP 181 H -0.01 0.36 -0.44 -0.55 8.40 7.75 1lbyA1 ASP 181 HA -0.03 0.07 0.39 -0.75 4.63 4.31 1lbyA1 ASP 181 HB2 0.10 -0.14 -0.00 -0.04 2.71 2.63 1lbyA1 ASP 181 HB3 0.07 -0.01 0.05 -0.04 2.70 2.77 1lbyA1 GLY 182 H -0.04 0.40 -0.39 -0.55 8.43 7.86 1lbyA1 GLY 182 HA2 -0.01 -0.10 0.35 -0.51 4.01 3.74 1lbyA1 GLY 182 HA3 -0.03 0.18 0.70 -0.51 4.01 4.35 1lbyA1 SER 183 H 0.05 0.10 -0.22 -0.55 8.46 7.85 1lbyA1 SER 183 HA -0.09 0.02 0.34 -0.75 4.49 4.00 1lbyA1 SER 183 HB2 0.16 0.13 0.13 -0.04 3.95 4.33 1lbyA1 SER 183 HB3 -0.07 -0.07 0.02 -0.04 3.93 3.77 1lbyA1 PHE 184 H 0.24 0.36 -0.19 -0.55 8.34 8.20 1lbyA1 PHE 184 HA 0.05 0.07 0.79 -0.75 4.62 4.78 1lbyA1 PHE 184 HB2 0.19 -0.03 -0.19 -0.04 3.15 3.08 1lbyA1 PHE 184 HB3 0.12 0.07 -0.02 -0.04 3.06 3.19 1lbyA1 PHE 184 HD2 0.02 -0.05 -0.55 -0.04 7.28 6.66 1lbyA1 PHE 184 HE2 -0.01 -0.02 -0.20 -0.04 7.38 7.11 1lbyA1 PHE 184 HZ 0.16 -0.01 -0.14 -0.04 7.32 7.29 1lbyA1 ASP 185 H 0.15 0.38 0.35 -0.55 8.40 8.73 1lbyA1 ASP 185 HA 0.19 0.07 0.53 -0.75 4.63 4.68 1lbyA1 ASP 185 HB2 0.08 -0.03 0.03 -0.04 2.71 2.75 1lbyA1 ASP 185 HB3 0.10 0.03 0.12 -0.04 2.70 2.91 1lbyA1 CYS 186 H 0.17 0.30 0.10 -0.55 8.50 8.53 1lbyA1 CYS 186 HA -0.27 0.32 0.55 -0.75 4.58 4.42 1lbyA1 CYS 186 HB2 -0.19 0.01 0.12 -0.04 2.97 2.87 1lbyA1 CYS 186 HB3 -0.03 0.07 -0.03 -0.04 2.97 2.94 1lbyA1 PHE 187 H -0.32 0.50 0.29 -0.55 8.34 8.26 1lbyA1 PHE 187 HA -0.16 0.07 0.75 -0.75 4.62 4.53 1lbyA1 PHE 187 HB2 -0.10 0.07 -0.13 -0.04 3.15 2.94 1lbyA1 PHE 187 HB3 -0.38 0.03 -0.01 -0.04 3.06 2.65 1lbyA1 PHE 187 HD2 -0.08 0.02 -0.26 -0.04 7.28 6.91 1lbyA1 PHE 187 HE2 -0.05 -0.07 -0.18 -0.04 7.38 7.04 1lbyA1 PHE 187 HZ -0.18 -0.09 -0.12 -0.04 7.32 6.89 1lbyA1 LEU 188 H -0.73 0.39 0.09 -0.55 8.37 7.57 1lbyA1 LEU 188 HA -0.35 0.35 0.95 -0.75 4.35 4.55 1lbyA1 LEU 188 HB2 -0.32 -0.05 0.10 -0.04 1.64 1.34 1lbyA1 LEU 188 HB3 -0.23 0.03 -0.02 -0.04 1.64 1.39 1lbyA1 LEU 188 HG -0.28 -0.05 -0.32 -0.04 1.64 0.95 1lbyA1 LEU 188 HD13 -0.19 0.01 -0.11 -0.04 0.93 0.59 1lbyA1 LEU 188 HD23 -0.20 0.15 0.08 -0.04 0.89 0.88 1lbyA1 ASP 189 H -0.28 0.69 0.21 -0.55 8.40 8.47 1lbyA1 ASP 189 HA -0.22 0.17 0.90 -0.75 4.63 4.73 1lbyA1 ASP 189 HB2 -0.29 -0.04 0.04 -0.04 2.71 2.38 1lbyA1 ASP 189 HB3 -0.13 -0.09 0.28 -0.04 2.70 2.72 1lbyA1 ILE 190 H -0.11 0.48 0.02 -0.55 8.25 8.09 1lbyA1 ILE 190 HA -0.06 0.13 0.72 -0.75 4.18 4.22 1lbyA1 ILE 190 HB -0.01 0.05 0.13 -0.04 1.89 2.02 1lbyA1 ILE 190 HG12 -0.04 -0.00 -0.16 -0.04 1.49 1.25 1lbyA1 ILE 190 HG13 -0.06 0.01 -0.23 -0.04 1.21 0.90 1lbyA1 ILE 190 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.63 1lbyA1 ILE 190 HD13 0.10 0.06 -0.14 -0.04 0.88 0.86 1lbyA1 ARG 191 H -0.09 0.03 -0.22 -0.55 8.46 7.63 1lbyA1 ARG 191 HA 0.00 0.12 0.50 -0.75 4.34 4.21 1lbyA1 ARG 191 HB2 -0.08 0.00 0.04 -0.04 1.90 1.82 1lbyA1 ARG 191 HB3 -0.02 -0.00 0.01 -0.04 1.80 1.74 1lbyA1 ARG 191 HG2 -0.09 -0.05 -0.25 -0.04 1.67 1.23 1lbyA1 ARG 191 HG3 -0.17 0.31 -0.16 -0.04 1.67 1.61 1lbyA1 ARG 191 HD2 -0.14 0.05 -0.03 -0.04 3.22 3.06 1lbyA1 ARG 191 HD3 -0.82 -0.04 -0.11 -0.04 3.22 2.20 1lbyA1 PRO 192 HA -0.00 0.07 0.25 -0.51 4.44 4.25 1lbyA1 PRO 192 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 1lbyA1 PRO 192 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1lbyA1 PRO 192 HG2 0.02 0.03 0.09 -0.04 2.03 2.14 1lbyA1 PRO 192 HG3 0.02 0.11 0.13 -0.04 2.03 2.25 1lbyA1 PRO 192 HD2 0.03 0.03 0.18 -0.04 3.68 3.88 1lbyA1 PRO 192 HD3 0.03 0.19 0.30 -0.04 3.65 4.13 1lbyA1 GLY 193 H 0.00 0.06 -0.32 -0.55 8.43 7.63 1lbyA1 GLY 193 HA2 -0.01 0.12 0.66 -0.51 4.01 4.27 1lbyA1 GLY 193 HA3 -0.00 -0.01 0.23 -0.51 4.01 3.72 1lbyA1 LYS 194 H -0.02 0.28 -0.04 -0.55 8.42 8.09 1lbyA1 LYS 194 HA -0.05 0.05 0.26 -0.75 4.32 3.83 1lbyA1 LYS 194 HB2 -0.02 0.06 0.07 -0.04 1.87 1.94 1lbyA1 LYS 194 HB3 -0.03 -0.05 -0.01 -0.04 1.79 1.65 1lbyA1 LYS 194 HG2 -0.05 0.02 -0.82 -0.04 1.46 0.57 1lbyA1 LYS 194 HG3 -0.03 0.04 -0.13 -0.04 1.46 1.30 1lbyA1 LYS 194 HD2 -0.03 0.02 -0.33 -0.04 1.69 1.31 1lbyA1 LYS 194 HD3 -0.03 -0.15 -0.35 -0.04 1.68 1.10 1lbyA1 LYS 194 HE2 -0.02 -0.12 0.02 -0.04 2.99 2.83 1lbyA1 LYS 194 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.97 1lbyA1 MET 195 H -0.08 0.08 0.34 -0.55 8.47 8.27 1lbyA1 MET 195 HA -0.05 0.21 0.55 -0.75 4.52 4.47 1lbyA1 MET 195 HB2 -0.09 -0.03 0.16 -0.04 2.15 2.15 1lbyA1 MET 195 HB3 -0.07 -0.11 0.03 -0.04 2.03 1.84 1lbyA1 MET 195 HG2 -0.02 -0.05 -0.03 -0.04 2.63 2.49 1lbyA1 MET 195 HG3 -0.03 0.02 -0.32 -0.04 2.56 2.19 1lbyA1 MET 195 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.05 1lbyA1 LEU 196 H -0.11 0.27 0.13 -0.55 8.37 8.12 1lbyA1 LEU 196 HA -0.15 -0.04 0.41 -0.75 4.35 3.82 1lbyA1 LEU 196 HB2 -0.10 0.23 0.10 -0.04 1.64 1.83 1lbyA1 LEU 196 HB3 -0.14 -0.02 -0.07 -0.04 1.64 1.37 1lbyA1 LEU 196 HG -0.16 0.03 0.08 -0.04 1.64 1.55 1lbyA1 LEU 196 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1lbyA1 LEU 196 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.61 1lbyA1 ARG 197 H -0.27 -0.04 0.20 -0.55 8.46 7.80 1lbyA1 ARG 197 HA -0.26 0.46 0.72 -0.75 4.34 4.51 1lbyA1 ARG 197 HB2 -1.22 -0.26 0.07 -0.04 1.90 0.45 1lbyA1 ARG 197 HB3 -0.64 0.07 0.15 -0.04 1.80 1.34 1lbyA1 ARG 197 HG2 -0.18 -0.03 0.11 -0.04 1.67 1.52 1lbyA1 ARG 197 HG3 -0.07 -0.03 0.06 -0.04 1.67 1.58 1lbyA1 ARG 197 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 1lbyA1 ARG 197 HD3 -0.13 0.17 -0.08 -0.04 3.22 3.14 1lbyA1 ILE 198 H -0.36 0.35 0.12 -0.55 8.25 7.81 1lbyA1 ILE 198 HA -0.24 0.09 0.10 -0.75 4.18 3.38 1lbyA1 ILE 198 HB -0.20 0.19 0.12 -0.04 1.89 1.97 1lbyA1 ILE 198 HG12 -0.82 0.05 -0.20 -0.04 1.49 0.48 1lbyA1 ILE 198 HG13 -0.53 -0.15 -0.15 -0.04 1.21 0.33 1lbyA1 ILE 198 HG23 -0.13 0.00 0.06 -0.04 0.93 0.82 1lbyA1 ILE 198 HD13 -0.18 0.01 -0.16 -0.04 0.88 0.52 1lbyA1 TYR 199 H -0.93 0.16 -0.23 -0.55 8.29 6.75 1lbyA1 TYR 199 HA -0.16 0.12 0.35 -0.75 4.56 4.11 1lbyA1 TYR 199 HB2 -0.07 -0.02 -0.66 -0.04 3.06 2.27 1lbyA1 TYR 199 HB3 -0.11 0.06 -0.14 -0.04 2.98 2.74 1lbyA1 TYR 199 HD2 -0.07 -0.01 -0.15 -0.04 7.15 6.89 1lbyA1 TYR 199 HE2 -0.03 0.06 -0.03 -0.04 6.85 6.81 1lbyA1 ASP 200 H -0.51 0.20 -0.37 -0.55 8.40 7.17 1lbyA1 ASP 200 HA -0.00 0.07 0.61 -0.75 4.63 4.55 1lbyA1 ASP 200 HB2 -0.16 0.09 -0.04 -0.04 2.71 2.57 1lbyA1 ASP 200 HB3 -0.07 -0.14 0.12 -0.04 2.70 2.56 1lbyA1 ALA 201 H -0.18 0.28 -0.49 -0.55 8.40 7.47 1lbyA1 ALA 201 HA -0.12 0.15 0.71 -0.75 4.34 4.33 1lbyA1 ALA 201 HB3 -0.10 0.03 -0.19 -0.04 1.41 1.11 1lbyA1 ALA 202 H -0.13 0.47 0.02 -0.55 8.40 8.21 1lbyA1 ALA 202 HA -0.08 0.07 0.27 -0.75 4.34 3.85 1lbyA1 ALA 202 HB3 -0.16 0.06 0.07 -0.04 1.41 1.33 1lbyA1 ALA 203 H -0.02 0.15 -0.22 -0.55 8.40 7.77 1lbyA1 ALA 203 HA 0.09 0.12 0.41 -0.75 4.34 4.21 1lbyA1 ALA 203 HB3 0.06 0.01 -0.07 -0.04 1.41 1.37 1lbyA1 GLY 204 H -0.06 0.10 -0.32 -0.55 8.43 7.60 1lbyA1 GLY 204 HA2 -0.11 0.04 0.19 -0.51 4.01 3.62 1lbyA1 GLY 204 HA3 -0.16 0.09 0.21 -0.51 4.01 3.64 1lbyA1 VAL 205 H -0.04 0.59 -0.34 -0.55 8.24 7.91 1lbyA1 VAL 205 HA 0.00 0.03 0.30 -0.75 4.13 3.71 1lbyA1 VAL 205 HB 0.02 0.19 -0.00 -0.04 2.12 2.29 1lbyA1 VAL 205 HG13 0.06 0.00 -0.29 -0.04 0.97 0.70 1lbyA1 VAL 205 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 1lbyA1 PHE 206 H 0.16 0.43 -0.13 -0.55 8.34 8.25 1lbyA1 PHE 206 HA 0.01 0.07 0.32 -0.75 4.62 4.26 1lbyA1 PHE 206 HB2 0.02 0.07 0.06 -0.04 3.15 3.26 1lbyA1 PHE 206 HB3 -0.02 -0.06 0.17 -0.04 3.06 3.11 1lbyA1 PHE 206 HD2 -0.01 -0.03 -0.12 -0.04 7.28 7.07 1lbyA1 PHE 206 HE2 0.01 0.24 -0.25 -0.04 7.38 7.33 1lbyA1 PHE 206 HZ 0.10 0.07 -0.36 -0.04 7.32 7.08 1lbyA1 ILE 207 H 0.13 0.75 -0.06 -0.55 8.25 8.52 1lbyA1 ILE 207 HA -0.18 -0.05 0.32 -0.75 4.18 3.53 1lbyA1 ILE 207 HB -0.05 0.10 -0.02 -0.04 1.89 1.88 1lbyA1 ILE 207 HG12 0.04 -0.10 -0.11 -0.04 1.49 1.28 1lbyA1 ILE 207 HG13 0.13 0.05 -0.09 -0.04 1.21 1.26 1lbyA1 ILE 207 HG23 -0.10 -0.00 -0.27 -0.04 0.93 0.52 1lbyA1 ILE 207 HD13 0.02 0.00 -0.45 -0.04 0.88 0.41 1lbyA1 ALA 208 H -0.06 0.79 -0.29 -0.55 8.40 8.29 1lbyA1 ALA 208 HA -0.19 -0.05 0.35 -0.75 4.34 3.70 1lbyA1 ALA 208 HB3 0.14 0.01 -0.02 -0.04 1.41 1.50 1lbyA1 GLU 209 H -0.12 0.47 -0.51 -0.55 8.60 7.89 1lbyA1 GLU 209 HA -0.07 0.27 0.52 -0.75 4.29 4.26 1lbyA1 GLU 209 HB2 -0.21 0.20 0.18 -0.04 2.09 2.22 1lbyA1 GLU 209 HB3 -0.11 -0.08 0.01 -0.04 1.99 1.77 1lbyA1 GLU 209 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 1lbyA1 GLU 209 HG3 -0.00 0.19 -0.03 -0.04 2.34 2.46 1lbyA1 LYS 210 H -0.33 0.33 0.01 -0.55 8.42 7.88 1lbyA1 LYS 210 HA -0.19 0.08 0.43 -0.75 4.32 3.88 1lbyA1 LYS 210 HB2 -0.26 -0.01 0.03 -0.04 1.87 1.58 1lbyA1 LYS 210 HB3 -0.20 -0.09 -0.00 -0.04 1.79 1.46 1lbyA1 LYS 210 HG2 -0.70 0.09 -0.05 -0.04 1.46 0.77 1lbyA1 LYS 210 HG3 -0.54 -0.14 -0.15 -0.04 1.46 0.59 1lbyA1 LYS 210 HD2 -0.12 0.24 -0.06 -0.04 1.69 1.71 1lbyA1 LYS 210 HD3 -0.16 -0.00 -0.00 -0.04 1.68 1.47 1lbyA1 LYS 210 HE2 -0.31 0.01 -0.14 -0.04 2.99 2.51 1lbyA1 LYS 210 HE3 -0.44 -0.02 -0.15 -0.04 2.99 2.33 1lbyA1 ALA 211 H -0.20 0.36 -0.38 -0.55 8.40 7.64 1lbyA1 ALA 211 HA -0.18 0.19 0.72 -0.75 4.34 4.32 1lbyA1 ALA 211 HB3 -0.21 -0.05 -0.01 -0.04 1.41 1.10 1lbyA1 GLY 212 H -0.13 0.47 -0.60 -0.55 8.43 7.62 1lbyA1 GLY 212 HA2 -0.07 0.02 0.29 -0.51 4.01 3.73 1lbyA1 GLY 212 HA3 -0.08 0.08 0.79 -0.51 4.01 4.29 1lbyA1 GLY 213 H -0.14 0.46 0.03 -0.55 8.43 8.24 1lbyA1 GLY 213 HA2 0.12 -0.08 0.17 -0.51 4.01 3.71 1lbyA1 GLY 213 HA3 0.09 0.00 0.11 -0.51 4.01 3.71 1lbyA1 LYS 214 H 0.19 0.54 0.29 -0.55 8.42 8.88 1lbyA1 LYS 214 HA -0.01 0.12 0.86 -0.75 4.32 4.54 1lbyA1 LYS 214 HB2 -0.10 -0.04 0.06 -0.04 1.87 1.75 1lbyA1 LYS 214 HB3 -0.08 0.14 0.01 -0.04 1.79 1.82 1lbyA1 LYS 214 HG2 -1.13 -0.02 -0.28 -0.04 1.46 -0.02 1lbyA1 LYS 214 HG3 -0.25 -0.04 0.00 -0.04 1.46 1.13 1lbyA1 LYS 214 HD2 -0.23 -0.02 -0.00 -0.04 1.69 1.39 1lbyA1 LYS 214 HD3 -0.74 -0.01 -0.08 -0.04 1.68 0.81 1lbyA1 LYS 214 HE2 -0.20 0.00 -0.05 -0.04 2.99 2.70 1lbyA1 LYS 214 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.79 1lbyA1 VAL 215 H 0.01 0.24 0.09 -0.55 8.24 8.03 1lbyA1 VAL 215 HA 0.17 0.25 1.00 -0.75 4.13 4.80 1lbyA1 VAL 215 HB 0.07 -0.02 -0.03 -0.04 2.12 2.10 1lbyA1 VAL 215 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.79 1lbyA1 VAL 215 HG23 0.19 0.04 -0.44 -0.04 0.95 0.70 1lbyA1 THR 216 H 0.13 0.52 0.29 -0.55 8.28 8.68 1lbyA1 THR 216 HA 0.05 0.06 0.87 -0.75 4.39 4.61 1lbyA1 THR 216 HB 0.07 -0.04 -0.15 -0.04 4.32 4.16 1lbyA1 THR 216 HG23 0.01 -0.04 -0.29 -0.04 1.22 0.86 1lbyA1 GLU 217 H 0.04 0.74 0.04 -0.55 8.60 8.87 1lbyA1 GLU 217 HA 0.01 0.34 0.62 -0.75 4.29 4.50 1lbyA1 GLU 217 HB2 0.01 0.12 0.00 -0.04 2.09 2.18 1lbyA1 GLU 217 HB3 0.02 -0.21 0.04 -0.04 1.99 1.79 1lbyA1 GLU 217 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 1lbyA1 GLU 217 HG3 0.00 -0.47 0.20 -0.04 2.34 2.02 1lbyA1 LEU 218 H -0.00 0.14 0.08 -0.55 8.37 8.04 1lbyA1 LEU 218 HA -0.02 0.12 0.18 -0.75 4.35 3.88 1lbyA1 LEU 218 HB2 -0.00 -0.09 0.14 -0.04 1.64 1.64 1lbyA1 LEU 218 HB3 -0.00 0.10 -0.10 -0.04 1.64 1.60 1lbyA1 LEU 218 HG -0.02 -0.06 -0.00 -0.04 1.64 1.51 1lbyA1 LEU 218 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.86 1lbyA1 LEU 218 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 1lbyA1 ASP 219 H 0.01 0.02 -0.08 -0.55 8.40 7.81 1lbyA1 ASP 219 HA 0.01 0.21 0.42 -0.75 4.63 4.53 1lbyA1 ASP 219 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 1lbyA1 ASP 219 HB3 0.01 0.06 0.06 -0.04 2.70 2.78 1lbyA1 GLY 220 H 0.04 0.36 -1.10 -0.55 8.43 7.19 1lbyA1 GLY 220 HA2 0.13 0.07 0.16 -0.51 4.01 3.86 1lbyA1 GLY 220 HA3 0.08 0.15 0.44 -0.51 4.01 4.17 1lbyA1 GLU 221 H 0.03 -0.13 -0.47 -0.55 8.60 7.48 1lbyA1 GLU 221 HA 0.02 0.13 0.42 -0.75 4.29 4.10 1lbyA1 GLU 221 HB2 0.02 -0.12 0.03 -0.04 2.09 1.97 1lbyA1 GLU 221 HB3 0.02 0.07 0.06 -0.04 1.99 2.10 1lbyA1 GLU 221 HG2 0.01 0.06 -0.00 -0.04 2.34 2.37 1lbyA1 GLU 221 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.20 1lbyA1 SER 222 H 0.02 0.09 0.18 -0.55 8.46 8.21 1lbyA1 SER 222 HA 0.02 0.22 0.53 -0.75 4.49 4.50 1lbyA1 SER 222 HB2 0.02 0.14 0.16 -0.04 3.95 4.22 1lbyA1 SER 222 HB3 0.02 -0.03 0.14 -0.04 3.93 4.02 1lbyA1 LEU 223 H 0.03 0.30 0.17 -0.55 8.37 8.33 1lbyA1 LEU 223 HA 0.03 0.14 0.63 -0.75 4.35 4.38 1lbyA1 LEU 223 HB2 0.04 0.09 -0.02 -0.04 1.64 1.71 1lbyA1 LEU 223 HB3 0.03 -0.03 0.05 -0.04 1.64 1.64 1lbyA1 LEU 223 HG 0.04 0.01 -0.08 -0.04 1.64 1.57 1lbyA1 LEU 223 HD13 0.04 0.03 -0.30 -0.04 0.93 0.66 1lbyA1 LEU 223 HD23 0.02 0.03 -0.28 -0.04 0.89 0.62 1lbyA1 GLY 224 H 0.03 0.06 -0.35 -0.55 8.43 7.64 1lbyA1 GLY 224 HA2 0.06 0.10 0.23 -0.51 4.01 3.89 1lbyA1 GLY 224 HA3 0.04 0.08 0.25 -0.51 4.01 3.88 1lbyA1 ASN 225 H 0.03 0.13 -0.24 -0.55 8.53 7.91 1lbyA1 ASN 225 HA 0.03 0.16 0.64 -0.75 4.76 4.83 1lbyA1 ASN 225 HB2 0.02 0.02 -0.03 -0.04 2.88 2.85 1lbyA1 ASN 225 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 1lbyA1 ASN 225 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1lbyA1 ASN 225 HD22 0.01 0.02 -0.03 -0.04 7.74 7.71 1lbyA1 LYS 226 H 0.04 0.24 -0.51 -0.55 8.42 7.63 1lbyA1 LYS 226 HA 0.02 0.01 0.43 -0.75 4.32 4.03 1lbyA1 LYS 226 HB2 0.03 0.04 0.05 -0.04 1.87 1.95 1lbyA1 LYS 226 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.74 1lbyA1 LYS 226 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 1lbyA1 LYS 226 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1lbyA1 LYS 226 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1lbyA1 LYS 226 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1lbyA1 LYS 226 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1lbyA1 LYS 226 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1lbyA1 LYS 227 H 0.03 0.04 0.20 -0.55 8.42 8.14 1lbyA1 LYS 227 HA 0.15 0.35 0.87 -0.75 4.32 4.94 1lbyA1 LYS 227 HB2 0.03 -0.03 0.09 -0.04 1.87 1.93 1lbyA1 LYS 227 HB3 0.05 -0.09 -0.11 -0.04 1.79 1.60 1lbyA1 LYS 227 HG2 -0.03 0.32 0.11 -0.04 1.46 1.82 1lbyA1 LYS 227 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 1lbyA1 LYS 227 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.52 1lbyA1 LYS 227 HD3 -0.06 -0.06 -0.01 -0.04 1.68 1.51 1lbyA1 LYS 227 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1lbyA1 LYS 227 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1lbyA1 PHE 228 H 0.25 0.32 0.16 -0.55 8.34 8.52 1lbyA1 PHE 228 HA 0.02 0.08 0.66 -0.75 4.62 4.62 1lbyA1 PHE 228 HB2 -0.14 -0.07 0.20 -0.04 3.15 3.09 1lbyA1 PHE 228 HB3 0.10 0.05 0.01 -0.04 3.06 3.17 1lbyA1 PHE 228 HD2 0.03 -0.02 -0.37 -0.04 7.28 6.88 1lbyA1 PHE 228 HE2 -0.02 0.05 -0.35 -0.04 7.38 7.02 1lbyA1 PHE 228 HZ -0.03 0.00 -0.27 -0.04 7.32 6.99 1lbyA1 ASP 229 H 0.18 0.12 0.11 -0.55 8.40 8.27 1lbyA1 ASP 229 HA 0.16 0.08 0.20 -0.75 4.63 4.32 1lbyA1 ASP 229 HB2 0.20 0.07 0.13 -0.04 2.71 3.06 1lbyA1 ASP 229 HB3 0.36 -0.03 0.10 -0.04 2.70 3.09 1lbyA1 MET 230 H 0.09 0.26 -1.00 -0.55 8.47 7.27 1lbyA1 MET 230 HA 0.04 0.12 0.55 -0.75 4.52 4.48 1lbyA1 MET 230 HB2 0.04 -0.10 -0.15 -0.04 2.15 1.89 1lbyA1 MET 230 HB3 0.03 -0.01 -0.12 -0.04 2.03 1.89 1lbyA1 MET 230 HG2 0.02 0.01 -0.04 -0.04 2.63 2.57 1lbyA1 MET 230 HG3 0.03 0.05 0.04 -0.04 2.56 2.64 1lbyA1 MET 230 HE3 0.03 0.03 -0.01 -0.04 2.10 2.10 1lbyA1 GLN 231 H 0.03 0.17 0.03 -0.55 8.47 8.15 1lbyA1 GLN 231 HA 0.03 0.24 1.08 -0.75 4.36 4.95 1lbyA1 GLN 231 HB2 0.02 -0.01 0.20 -0.04 2.15 2.32 1lbyA1 GLN 231 HB3 0.02 0.07 0.10 -0.04 2.02 2.18 1lbyA1 GLN 231 HG2 0.04 -0.05 -0.10 -0.04 2.40 2.25 1lbyA1 GLN 231 HG3 0.04 0.07 -0.01 -0.04 2.39 2.46 1lbyA1 GLN 231 HE21 0.09 -0.07 -0.12 -0.04 6.97 6.83 1lbyA1 GLN 231 HE22 0.06 0.09 -0.07 -0.04 7.69 7.73 1lbyA1 GLU 232 H -0.00 0.32 -0.16 -0.55 8.60 8.21 1lbyA1 GLU 232 HA -0.02 -0.01 0.43 -0.75 4.29 3.94 1lbyA1 GLU 232 HB2 -0.01 0.15 0.10 -0.04 2.09 2.28 1lbyA1 GLU 232 HB3 -0.07 -0.12 0.04 -0.04 1.99 1.79 1lbyA1 GLU 232 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 1lbyA1 GLU 232 HG3 -0.05 0.06 -0.14 -0.04 2.34 2.17 1lbyA1 ARG 233 H -0.03 0.16 0.18 -0.55 8.46 8.21 1lbyA1 ARG 233 HA -0.07 0.38 0.72 -0.75 4.34 4.61 1lbyA1 ARG 233 HB2 -0.03 -0.12 0.08 -0.04 1.90 1.80 1lbyA1 ARG 233 HB3 -0.04 0.16 -0.00 -0.04 1.80 1.87 1lbyA1 ARG 233 HG2 -0.02 -0.03 -0.22 -0.04 1.67 1.36 1lbyA1 ARG 233 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.57 1lbyA1 ARG 233 HD2 -0.05 0.12 -0.02 -0.04 3.22 3.23 1lbyA1 ARG 233 HD3 -0.05 0.34 -0.05 -0.04 3.22 3.41 1lbyA1 LEU 234 H -0.08 0.56 0.05 -0.55 8.37 8.35 1lbyA1 LEU 234 HA -0.04 0.18 1.06 -0.75 4.35 4.80 1lbyA1 LEU 234 HB2 -0.09 -0.01 -0.34 -0.04 1.64 1.16 1lbyA1 LEU 234 HB3 -0.06 -0.05 -0.27 -0.04 1.64 1.22 1lbyA1 LEU 234 HG -0.05 0.05 -0.27 -0.04 1.64 1.34 1lbyA1 LEU 234 HD13 -0.06 -0.02 -0.23 -0.04 0.93 0.58 1lbyA1 LEU 234 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1lbyA1 ASN 235 H -0.03 0.21 0.18 -0.55 8.53 8.35 1lbyA1 ASN 235 HA -0.06 0.19 0.76 -0.75 4.76 4.90 1lbyA1 ASN 235 HB2 -0.03 -0.11 0.11 -0.04 2.88 2.80 1lbyA1 ASN 235 HB3 -0.04 0.01 0.03 -0.04 2.79 2.75 1lbyA1 ASN 235 HD21 -0.07 0.08 -0.15 -0.04 7.03 6.84 1lbyA1 ASN 235 HD22 -0.08 0.51 0.19 -0.04 7.74 8.32 1lbyA1 ILE 236 H -0.06 0.32 0.23 -0.55 8.25 8.19 1lbyA1 ILE 236 HA 0.01 0.49 0.99 -0.75 4.18 4.92 1lbyA1 ILE 236 HB 0.14 -0.14 -0.12 -0.04 1.89 1.73 1lbyA1 ILE 236 HG12 0.05 -0.03 -0.19 -0.04 1.49 1.29 1lbyA1 ILE 236 HG13 0.04 0.23 -0.07 -0.04 1.21 1.36 1lbyA1 ILE 236 HG23 0.18 -0.01 -0.36 -0.04 0.93 0.70 1lbyA1 ILE 236 HD13 0.01 -0.04 -0.44 -0.04 0.88 0.37 1lbyA1 VAL 237 H 0.00 0.55 0.14 -0.55 8.24 8.38 1lbyA1 VAL 237 HA -0.14 0.08 0.65 -0.75 4.13 3.95 1lbyA1 VAL 237 HB -0.04 0.05 0.09 -0.04 2.12 2.18 1lbyA1 VAL 237 HG13 -0.35 0.00 -0.12 -0.04 0.97 0.46 1lbyA1 VAL 237 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.63 1lbyA1 ALA 238 H -0.19 0.45 0.20 -0.55 8.40 8.31 1lbyA1 ALA 238 HA 0.05 0.37 1.23 -0.75 4.34 5.24 1lbyA1 ALA 238 HB3 -0.21 -0.03 -0.05 -0.04 1.41 1.08 1lbyA1 ALA 239 H 0.29 0.67 0.34 -0.55 8.40 9.15 1lbyA1 ALA 239 HA 0.13 0.19 0.73 -0.75 4.34 4.63 1lbyA1 ALA 239 HB3 0.04 -0.03 -0.00 -0.04 1.41 1.37 1lbyA1 ASN 240 H 0.24 0.23 0.22 -0.55 8.53 8.67 1lbyA1 ASN 240 HA 0.14 0.17 0.62 -0.75 4.76 4.94 1lbyA1 ASN 240 HB2 0.06 -0.06 0.21 -0.04 2.88 3.05 1lbyA1 ASN 240 HB3 0.09 0.27 0.17 -0.04 2.79 3.27 1lbyA1 ASN 240 HD21 0.08 0.21 -0.12 -0.04 7.03 7.16 1lbyA1 ASN 240 HD22 0.10 0.34 0.09 -0.04 7.74 8.23 1lbyA1 GLU 241 H 0.05 0.26 0.21 -0.55 8.60 8.57 1lbyA1 GLU 241 HA 0.01 0.09 0.38 -0.75 4.29 4.01 1lbyA1 GLU 241 HB2 0.02 0.00 0.05 -0.04 2.09 2.12 1lbyA1 GLU 241 HB3 -0.00 0.02 0.12 -0.04 1.99 2.09 1lbyA1 GLU 241 HG2 0.01 0.01 0.19 -0.04 2.34 2.51 1lbyA1 GLU 241 HG3 -0.00 0.02 0.09 -0.04 2.34 2.41 1lbyA1 LYS 242 H 0.07 0.00 -0.44 -0.55 8.42 7.49 1lbyA1 LYS 242 HA 0.05 0.19 0.58 -0.75 4.32 4.39 1lbyA1 LYS 242 HB2 0.05 -0.02 0.01 -0.04 1.87 1.87 1lbyA1 LYS 242 HB3 0.04 0.03 -0.06 -0.04 1.79 1.77 1lbyA1 LYS 242 HG2 0.03 0.04 -0.05 -0.04 1.46 1.44 1lbyA1 LYS 242 HG3 0.03 -0.05 -0.06 -0.04 1.46 1.34 1lbyA1 LYS 242 HD2 0.02 0.06 0.00 -0.04 1.69 1.73 1lbyA1 LYS 242 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1lbyA1 LYS 242 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1lbyA1 LYS 242 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1lbyA1 LEU 243 H 0.08 0.10 -0.06 -0.55 8.37 7.94 1lbyA1 LEU 243 HA 0.05 0.10 0.37 -0.75 4.35 4.12 1lbyA1 LEU 243 HB2 0.07 0.07 0.09 -0.04 1.64 1.83 1lbyA1 LEU 243 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 1lbyA1 LEU 243 HG 0.03 -0.06 -0.31 -0.04 1.64 1.27 1lbyA1 LEU 243 HD13 0.07 0.00 -0.29 -0.04 0.93 0.67 1lbyA1 LEU 243 HD23 0.07 0.02 -0.09 -0.04 0.89 0.86 1lbyA1 HIS 244 H 0.17 0.34 -0.48 -0.55 8.41 7.89 1lbyA1 HIS 244 HA 0.01 -0.07 0.13 -0.75 4.63 3.95 1lbyA1 HIS 244 HB2 0.03 0.42 -0.05 -0.04 3.26 3.63 1lbyA1 HIS 244 HB3 0.02 0.10 -0.09 -0.04 3.20 3.18 1lbyA1 HIS 244 HD2 0.01 -0.00 -0.31 -0.04 6.97 6.62 1lbyA1 HIS 244 HE1 -0.00 0.17 -0.17 -0.04 7.75 7.71 1lbyA1 PRO 245 HA 0.09 0.06 0.45 -0.51 4.44 4.53 1lbyA1 PRO 245 HB2 0.04 0.00 -0.06 -0.04 2.28 2.22 1lbyA1 PRO 245 HB3 0.06 0.01 0.06 -0.04 2.02 2.12 1lbyA1 PRO 245 HG2 0.05 0.03 0.04 -0.04 2.03 2.11 1lbyA1 PRO 245 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 1lbyA1 PRO 245 HD2 0.10 0.21 -0.72 -0.04 3.68 3.23 1lbyA1 PRO 245 HD3 0.13 0.22 -0.01 -0.04 3.65 3.95 1lbyA1 LYS 246 H 0.03 0.37 -0.26 -0.55 8.42 8.01 1lbyA1 LYS 246 HA 0.01 0.04 0.43 -0.75 4.32 4.05 1lbyA1 LYS 246 HB2 0.02 0.10 0.05 -0.04 1.87 1.99 1lbyA1 LYS 246 HB3 0.01 -0.07 0.04 -0.04 1.79 1.72 1lbyA1 LYS 246 HG2 0.02 -0.05 0.00 -0.04 1.46 1.40 1lbyA1 LYS 246 HG3 0.03 0.13 0.08 -0.04 1.46 1.66 1lbyA1 LYS 246 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1lbyA1 LYS 246 HD3 0.02 -0.12 0.03 -0.04 1.68 1.57 1lbyA1 LYS 246 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 1lbyA1 LYS 246 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 1lbyA1 LEU 247 H -0.04 0.49 -0.20 -0.55 8.37 8.08 1lbyA1 LEU 247 HA -0.04 0.02 0.42 -0.75 4.35 4.00 1lbyA1 LEU 247 HB2 -0.18 0.11 0.01 -0.04 1.64 1.54 1lbyA1 LEU 247 HB3 -0.12 -0.03 -0.10 -0.04 1.64 1.34 1lbyA1 LEU 247 HG -0.01 0.10 -0.14 -0.04 1.64 1.54 1lbyA1 LEU 247 HD13 -0.10 -0.01 -0.18 -0.04 0.93 0.60 1lbyA1 LEU 247 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1lbyA1 LEU 248 H -0.10 0.48 -0.15 -0.55 8.37 8.05 1lbyA1 LEU 248 HA -0.05 0.03 0.33 -0.75 4.35 3.90 1lbyA1 LEU 248 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 1lbyA1 LEU 248 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.50 1lbyA1 LEU 248 HG -0.07 0.09 -0.02 -0.04 1.64 1.60 1lbyA1 LEU 248 HD13 0.10 -0.03 -0.15 -0.04 0.93 0.80 1lbyA1 LEU 248 HD23 -0.03 -0.05 0.02 -0.04 0.89 0.79 1lbyA1 GLU 249 H -0.01 0.41 -0.46 -0.55 8.60 8.00 1lbyA1 GLU 249 HA 0.01 -0.01 0.45 -0.75 4.29 3.98 1lbyA1 GLU 249 HB2 0.00 0.09 0.11 -0.04 2.09 2.25 1lbyA1 GLU 249 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1lbyA1 GLU 249 HG2 0.01 0.18 0.01 -0.04 2.34 2.50 1lbyA1 GLU 249 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.20 1lbyA1 LEU 250 H -0.02 0.50 -0.13 -0.55 8.37 8.18 1lbyA1 LEU 250 HA 0.01 -0.04 0.29 -0.75 4.35 3.86 1lbyA1 LEU 250 HB2 -0.04 -0.00 0.14 -0.04 1.64 1.69 1lbyA1 LEU 250 HB3 -0.05 0.16 0.25 -0.04 1.64 1.95 1lbyA1 LEU 250 HG 0.01 0.04 -0.22 -0.04 1.64 1.43 1lbyA1 LEU 250 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 1lbyA1 LEU 250 HD23 -0.30 -0.05 -0.04 -0.04 0.89 0.47 1lbyA1 ILE 251 H -0.00 0.34 -0.29 -0.55 8.25 7.75 1lbyA1 ILE 251 HA 0.15 0.12 0.71 -0.75 4.18 4.41 1lbyA1 ILE 251 HB 0.05 -0.05 -0.03 -0.04 1.89 1.81 1lbyA1 ILE 251 HG12 -0.05 0.10 -0.10 -0.04 1.49 1.40 1lbyA1 ILE 251 HG13 -0.01 0.16 -0.03 -0.04 1.21 1.29 1lbyA1 ILE 251 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.78 1lbyA1 ILE 251 HD13 -0.04 -0.04 -0.10 -0.04 0.88 0.66 1lbyA1 LYS 252 H 0.02 0.25 -0.27 -0.55 8.42 7.86 1lbyA1 LYS 252 HA 0.02 -0.02 0.18 -0.75 4.32 3.74 1lbyA1 LYS 252 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1lbyA1 LYS 252 HB3 0.01 0.23 0.19 -0.04 1.79 2.18 1lbyA1 LYS 252 HG2 0.01 -0.00 0.04 -0.04 1.46 1.46 1lbyA1 LYS 252 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1lbyA1 LYS 252 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1lbyA1 LYS 252 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1lbyA1 LYS 252 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1lbyA1 LYS 252 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95