============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 3 1.000 37.549 2.755 16.461 -99.200 -91.000 TYR 16 0.840 43.817 21.219 14.400 -99.200 -91.000 TYR 22 0.840 34.154 26.227 11.012 -99.200 -91.000 TYR 23 0.840 39.299 28.620 17.786 -99.200 -91.000 HIS 29 0.900 35.681 16.392 19.639 -99.200 -91.000 PHE 65 1.000 39.390 8.053 15.963 -99.200 -91.000 TYR 84 0.840 26.575 1.130 8.740 -99.200 -91.000 PHE 95 1.000 35.497 11.347 13.126 -99.200 -91.000 PHE 103 1.000 28.341 13.759 -0.626 -99.200 -91.000 TRP 112 1.040 28.983 -1.113 -7.342 -99.200 -91.000 TRP6 112 1.020 28.543 -0.738 -5.036 -99.200 -91.000 TRP 123 1.040 34.014 14.843 1.410 -99.200 -91.000 TRP6 123 1.020 33.652 12.863 0.236 -99.200 -91.000 TYR 124 0.840 37.447 15.186 -5.783 -99.200 -91.000 PHE 138 1.000 29.913 4.824 0.315 -99.200 -91.000 TRP 143 1.040 40.142 -1.992 4.409 -99.200 -91.000 TRP6 143 1.020 39.052 -0.159 5.371 -99.200 -91.000 TYR 146 0.840 41.852 5.186 3.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpyA1 ASN 2 HA -0.04 0.04 0.16 -0.75 4.76 4.16 1lpyA1 ASN 2 HB2 0.08 -0.02 0.10 -0.04 2.88 2.99 1lpyA1 ASN 2 HB3 -0.01 0.03 0.06 -0.04 2.79 2.82 1lpyA1 ASN 2 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 1lpyA1 ASN 2 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 1lpyA1 ILE 3 H 0.04 0.11 0.09 -0.55 8.25 7.94 1lpyA1 ILE 3 HA -0.04 0.18 0.35 -0.75 4.18 3.92 1lpyA1 ILE 3 HB -0.02 0.03 0.16 -0.04 1.89 2.02 1lpyA1 ILE 3 HG12 -0.18 0.03 0.05 -0.04 1.49 1.35 1lpyA1 ILE 3 HG13 -0.36 -0.07 -0.12 -0.04 1.21 0.62 1lpyA1 ILE 3 HG23 -0.37 -0.03 0.01 -0.04 0.93 0.50 1lpyA1 ILE 3 HD13 -0.08 0.08 0.14 -0.04 0.88 0.98 1lpyA1 PHE 4 H 0.09 -0.05 -0.28 -0.55 8.34 7.55 1lpyA1 PHE 4 HA -0.00 0.14 0.40 -0.75 4.62 4.41 1lpyA1 PHE 4 HB2 -0.03 -0.07 0.01 -0.04 3.15 3.02 1lpyA1 PHE 4 HB3 0.11 -0.02 -0.08 -0.04 3.06 3.02 1lpyA1 PHE 4 HD2 -0.30 -0.02 -0.02 -0.04 7.28 6.90 1lpyA1 PHE 4 HE2 -0.21 -0.02 -0.01 -0.04 7.38 7.11 1lpyA1 PHE 4 HZ -0.12 0.01 0.01 -0.04 7.32 7.18 1lpyA1 GLU 5 H 0.04 0.11 -0.21 -0.55 8.60 8.00 1lpyA1 GLU 5 HA 0.04 -0.03 0.28 -0.75 4.29 3.83 1lpyA1 GLU 5 HB2 -0.22 0.35 0.13 -0.04 2.09 2.31 1lpyA1 GLU 5 HB3 -0.14 -0.04 0.11 -0.04 1.99 1.89 1lpyA1 GLU 5 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.22 1lpyA1 GLU 5 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.20 1lpyA1 LEU 7 HA -0.04 -0.10 0.29 -0.75 4.35 3.74 1lpyA1 LEU 7 HB2 0.11 0.07 0.05 -0.04 1.64 1.83 1lpyA1 LEU 7 HB3 -0.23 -0.07 -0.08 -0.04 1.64 1.23 1lpyA1 LEU 7 HG -0.16 0.04 0.08 -0.04 1.64 1.56 1lpyA1 LEU 7 HD13 -0.60 0.02 -0.04 -0.04 0.93 0.27 1lpyA1 LEU 7 HD23 -0.39 -0.00 -0.02 -0.04 0.89 0.43 1lpyA1 ARG 8 H 0.04 0.51 -1.56 -0.55 8.46 6.90 1lpyA1 ARG 8 HA -0.22 0.02 0.45 -0.75 4.34 3.84 1lpyA1 ARG 8 HB2 0.02 0.03 0.04 -0.04 1.90 1.95 1lpyA1 ARG 8 HB3 0.02 0.12 0.15 -0.04 1.80 2.05 1lpyA1 ARG 8 HG2 -0.00 -0.08 -0.05 -0.04 1.67 1.49 1lpyA1 ARG 8 HG3 -0.04 -0.03 -0.18 -0.04 1.67 1.38 1lpyA1 ARG 8 HD2 -0.19 0.10 -0.03 -0.04 3.22 3.06 1lpyA1 ARG 8 HD3 -0.11 -0.04 -0.06 -0.04 3.22 2.97 1lpyA1 ILE 9 H 0.01 0.61 0.38 -0.55 8.25 8.71 1lpyA1 ILE 9 HA 0.02 -0.00 0.48 -0.75 4.18 3.93 1lpyA1 ILE 9 HB 0.16 0.07 0.07 -0.04 1.89 2.15 1lpyA1 ILE 9 HG12 0.04 -0.10 0.04 -0.04 1.49 1.43 1lpyA1 ILE 9 HG13 0.02 0.10 0.10 -0.04 1.21 1.39 1lpyA1 ILE 9 HG23 0.16 -0.01 -0.20 -0.04 0.93 0.84 1lpyA1 ILE 9 HD13 0.10 -0.01 0.03 -0.04 0.88 0.96 1lpyA1 ASP 10 H 0.10 0.16 -0.18 -0.55 8.40 7.94 1lpyA1 ASP 10 HA 0.08 0.03 0.50 -0.75 4.63 4.49 1lpyA1 ASP 10 HB2 0.09 0.10 0.03 -0.04 2.71 2.89 1lpyA1 ASP 10 HB3 0.11 -0.03 -0.05 -0.04 2.70 2.69 1lpyA1 GLU 11 H -0.02 0.53 -0.35 -0.55 8.60 8.22 1lpyA1 GLU 11 HA 0.07 0.12 0.88 -0.75 4.29 4.60 1lpyA1 GLU 11 HB2 -0.10 0.20 -0.00 -0.04 2.09 2.15 1lpyA1 GLU 11 HB3 0.06 -0.22 -0.21 -0.04 1.99 1.59 1lpyA1 GLU 11 HG2 -0.03 0.01 -0.09 -0.04 2.34 2.19 1lpyA1 GLU 11 HG3 0.05 0.06 -0.16 -0.04 2.34 2.26 1lpyA1 GLY 12 H -0.03 0.40 -0.08 -0.55 8.43 8.17 1lpyA1 GLY 12 HA2 -0.04 0.03 0.34 -0.51 4.01 3.84 1lpyA1 GLY 12 HA3 -0.03 0.01 0.34 -0.51 4.01 3.82 1lpyA1 LEU 13 H -0.05 0.12 0.11 -0.55 8.37 8.01 1lpyA1 LEU 13 HA -0.03 0.33 0.79 -0.75 4.35 4.69 1lpyA1 LEU 13 HB2 -0.06 0.08 -0.13 -0.04 1.64 1.49 1lpyA1 LEU 13 HB3 -0.04 -0.05 0.09 -0.04 1.64 1.61 1lpyA1 LEU 13 HG -0.02 -0.02 -0.62 -0.04 1.64 0.94 1lpyA1 LEU 13 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.72 1lpyA1 LEU 13 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1lpyA1 ARG 14 H 0.02 0.59 0.20 -0.55 8.46 8.72 1lpyA1 ARG 14 HA -0.06 0.14 1.01 -0.75 4.34 4.67 1lpyA1 ARG 14 HB2 0.06 -0.03 0.06 -0.04 1.90 1.95 1lpyA1 ARG 14 HB3 -0.14 0.01 0.09 -0.04 1.80 1.72 1lpyA1 ARG 14 HG2 -0.16 -0.07 -0.49 -0.04 1.67 0.91 1lpyA1 ARG 14 HG3 -0.70 0.05 -0.12 -0.04 1.67 0.87 1lpyA1 ARG 14 HD2 -0.18 0.06 -0.06 -0.04 3.22 2.99 1lpyA1 ARG 14 HD3 -0.39 0.03 -0.07 -0.04 3.22 2.74 1lpyA1 LEU 15 H 0.00 0.19 0.19 -0.55 8.37 8.20 1lpyA1 LEU 15 HA 0.04 0.20 1.02 -0.75 4.35 4.86 1lpyA1 LEU 15 HB2 0.01 0.00 0.11 -0.04 1.64 1.72 1lpyA1 LEU 15 HB3 0.02 0.28 0.28 -0.04 1.64 2.18 1lpyA1 LEU 15 HG 0.00 -0.00 -0.15 -0.04 1.64 1.45 1lpyA1 LEU 15 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1lpyA1 LEU 15 HD23 0.02 0.01 -0.39 -0.04 0.89 0.49 1lpyA1 LYS 16 H 0.06 0.14 -0.00 -0.55 8.42 8.06 1lpyA1 LYS 16 HA 0.06 0.43 1.17 -0.75 4.32 5.23 1lpyA1 LYS 16 HB2 0.04 -0.13 0.02 -0.04 1.87 1.76 1lpyA1 LYS 16 HB3 0.08 0.06 -0.10 -0.04 1.79 1.79 1lpyA1 LYS 16 HG2 0.04 -0.03 0.02 -0.04 1.46 1.44 1lpyA1 LYS 16 HG3 0.04 -0.05 0.00 -0.04 1.46 1.41 1lpyA1 LYS 16 HD2 0.07 -0.14 0.35 -0.04 1.69 1.92 1lpyA1 LYS 16 HD3 0.04 -0.03 0.04 -0.04 1.68 1.68 1lpyA1 LYS 16 HE2 0.05 -0.09 0.02 -0.04 2.99 2.94 1lpyA1 LYS 16 HE3 0.09 0.35 0.03 -0.04 2.99 3.43 1lpyA1 ILE 17 H 0.09 0.40 0.27 -0.55 8.25 8.46 1lpyA1 ILE 17 HA 0.18 0.19 0.43 -0.75 4.18 4.22 1lpyA1 ILE 17 HB 0.06 -0.06 0.14 -0.04 1.89 1.99 1lpyA1 ILE 17 HG12 0.05 0.06 -0.08 -0.04 1.49 1.48 1lpyA1 ILE 17 HG13 0.04 0.04 0.10 -0.04 1.21 1.35 1lpyA1 ILE 17 HG23 0.11 -0.02 -0.22 -0.04 0.93 0.76 1lpyA1 ILE 17 HD13 -0.06 -0.03 -0.11 -0.04 0.88 0.63 1lpyA1 TYR 18 H 0.09 0.64 0.44 -0.55 8.29 8.91 1lpyA1 TYR 18 HA 0.11 0.10 0.84 -0.75 4.56 4.86 1lpyA1 TYR 18 HB2 0.05 -0.02 0.08 -0.04 3.06 3.13 1lpyA1 TYR 18 HB3 0.06 0.07 -0.23 -0.04 2.98 2.84 1lpyA1 TYR 18 HD2 0.05 0.15 -0.09 -0.04 7.15 7.21 1lpyA1 TYR 18 HE2 0.05 -0.05 -0.25 -0.04 6.85 6.56 1lpyA1 LYS 19 H 0.14 0.14 0.11 -0.55 8.42 8.26 1lpyA1 LYS 19 HA -0.21 0.18 0.42 -0.75 4.32 3.95 1lpyA1 LYS 19 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 1lpyA1 LYS 19 HB3 -0.18 0.00 -0.16 -0.04 1.79 1.41 1lpyA1 LYS 19 HG2 -0.60 -0.01 -0.18 -0.04 1.46 0.64 1lpyA1 LYS 19 HG3 -0.03 -0.07 -0.05 -0.04 1.46 1.27 1lpyA1 LYS 19 HD2 -0.09 -0.05 0.00 -0.04 1.69 1.52 1lpyA1 LYS 19 HD3 -0.23 0.15 0.04 -0.04 1.68 1.59 1lpyA1 LYS 19 HE2 -0.32 -0.07 -0.02 -0.04 2.99 2.54 1lpyA1 LYS 19 HE3 -0.03 -0.06 0.02 -0.04 2.99 2.88 1lpyA1 ASP 20 H -0.16 0.59 0.11 -0.55 8.40 8.39 1lpyA1 ASP 20 HA 0.08 0.24 0.61 -0.75 4.63 4.81 1lpyA1 ASP 20 HB2 0.04 -0.15 0.22 -0.04 2.71 2.78 1lpyA1 ASP 20 HB3 -0.05 0.14 0.06 -0.04 2.70 2.81 1lpyA1 THR 21 H 0.03 0.24 0.14 -0.55 8.28 8.13 1lpyA1 THR 21 HA -0.02 0.09 0.29 -0.75 4.39 4.00 1lpyA1 THR 21 HB 0.02 0.02 0.16 -0.04 4.32 4.49 1lpyA1 THR 21 HG23 -0.02 -0.02 -0.31 -0.04 1.22 0.83 1lpyA1 GLU 22 H -0.17 -0.04 -0.56 -0.55 8.60 7.28 1lpyA1 GLU 22 HA -0.21 0.26 0.91 -0.75 4.29 4.50 1lpyA1 GLU 22 HB2 -0.91 -0.06 -0.03 -0.04 2.09 1.05 1lpyA1 GLU 22 HB3 -0.48 0.02 0.14 -0.04 1.99 1.63 1lpyA1 GLU 22 HG2 -0.09 -0.01 -0.26 -0.04 2.34 1.94 1lpyA1 GLU 22 HG3 -0.06 0.02 -0.05 -0.04 2.34 2.21 1lpyA1 GLY 23 H -0.20 0.78 -0.24 -0.55 8.43 8.22 1lpyA1 GLY 23 HA2 -0.19 0.03 0.24 -0.51 4.01 3.58 1lpyA1 GLY 23 HA3 -0.24 0.15 0.56 -0.51 4.01 3.97 1lpyA1 TYR 24 H -0.30 -0.04 -0.24 -0.55 8.29 7.16 1lpyA1 TYR 24 HA -0.26 0.29 0.91 -0.75 4.56 4.75 1lpyA1 TYR 24 HB2 -0.09 -0.08 0.01 -0.04 3.06 2.85 1lpyA1 TYR 24 HB3 -0.07 0.23 0.04 -0.04 2.98 3.14 1lpyA1 TYR 24 HD2 -0.06 0.05 -0.11 -0.04 7.15 6.99 1lpyA1 TYR 24 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 1lpyA1 TYR 25 H -0.04 0.24 0.21 -0.55 8.29 8.14 1lpyA1 TYR 25 HA -0.09 0.25 0.49 -0.75 4.56 4.44 1lpyA1 TYR 25 HB2 -0.01 -0.05 0.20 -0.04 3.06 3.15 1lpyA1 TYR 25 HB3 -0.02 -0.01 -0.01 -0.04 2.98 2.90 1lpyA1 TYR 25 HD2 0.00 0.11 -0.14 -0.04 7.15 7.08 1lpyA1 TYR 25 HE2 0.02 -0.07 -0.42 -0.04 6.85 6.35 1lpyA1 THR 26 H -0.18 0.65 0.50 -0.55 8.28 8.70 1lpyA1 THR 26 HA -0.03 0.17 1.04 -0.75 4.39 4.82 1lpyA1 THR 26 HB -1.11 -0.03 -0.13 -0.04 4.32 3.00 1lpyA1 THR 26 HG23 0.03 0.01 -0.34 -0.04 1.22 0.87 1lpyA1 ILE 27 H 0.14 0.64 0.21 -0.55 8.25 8.69 1lpyA1 ILE 27 HA 0.34 0.14 0.46 -0.75 4.18 4.36 1lpyA1 ILE 27 HB 0.13 -0.02 -0.35 -0.04 1.89 1.61 1lpyA1 ILE 27 HG12 0.11 0.02 -0.05 -0.04 1.49 1.53 1lpyA1 ILE 27 HG13 0.18 0.06 -0.24 -0.04 1.21 1.16 1lpyA1 ILE 27 HG23 0.12 0.02 -0.24 -0.04 0.93 0.79 1lpyA1 ILE 27 HD13 0.07 0.00 -0.35 -0.04 0.88 0.57 1lpyA1 GLY 28 H 0.15 0.40 0.16 -0.55 8.43 8.60 1lpyA1 GLY 28 HA2 0.07 0.08 0.40 -0.51 4.01 4.05 1lpyA1 GLY 28 HA3 0.10 -0.01 0.34 -0.51 4.01 3.93 1lpyA1 ILE 29 H 0.09 0.15 0.10 -0.55 8.25 8.04 1lpyA1 ILE 29 HA -0.03 0.47 0.87 -0.75 4.18 4.73 1lpyA1 ILE 29 HB -0.42 -0.06 0.17 -0.04 1.89 1.54 1lpyA1 ILE 29 HG12 -0.23 0.17 -0.04 -0.04 1.49 1.34 1lpyA1 ILE 29 HG13 -0.10 -0.26 -0.18 -0.04 1.21 0.63 1lpyA1 ILE 29 HG23 -0.63 0.08 -0.08 -0.04 0.93 0.26 1lpyA1 ILE 29 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 1lpyA1 GLY 30 H 0.18 0.24 -0.22 -0.55 8.43 8.08 1lpyA1 GLY 30 HA2 0.22 -0.04 0.19 -0.51 4.01 3.87 1lpyA1 GLY 30 HA3 0.34 0.13 0.35 -0.51 4.01 4.33 1lpyA1 HIS 31 H 0.25 0.44 -0.20 -0.55 8.41 8.36 1lpyA1 HIS 31 HA 0.00 0.18 0.57 -0.75 4.63 4.62 1lpyA1 HIS 31 HB2 0.11 -0.02 -0.11 -0.04 3.26 3.20 1lpyA1 HIS 31 HB3 0.08 0.00 0.05 -0.04 3.20 3.29 1lpyA1 HIS 31 HD2 0.02 -0.17 -0.32 -0.04 6.97 6.46 1lpyA1 HIS 31 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 1lpyA1 LEU 32 H -0.30 0.31 0.17 -0.55 8.37 8.01 1lpyA1 LEU 32 HA -0.08 0.01 0.50 -0.75 4.35 4.03 1lpyA1 LEU 32 HB2 -0.07 0.06 0.05 -0.04 1.64 1.63 1lpyA1 LEU 32 HB3 -0.20 0.05 0.11 -0.04 1.64 1.56 1lpyA1 LEU 32 HG -0.13 -0.03 -0.62 -0.04 1.64 0.82 1lpyA1 LEU 32 HD13 -0.04 0.03 -0.13 -0.04 0.93 0.75 1lpyA1 LEU 32 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.57 1lpyA1 LEU 33 H -0.00 0.71 0.45 -0.55 8.37 8.99 1lpyA1 LEU 33 HA 0.04 0.15 0.63 -0.75 4.35 4.41 1lpyA1 LEU 33 HB2 0.09 0.00 -0.05 -0.04 1.64 1.64 1lpyA1 LEU 33 HB3 0.05 -0.10 -0.05 -0.04 1.64 1.50 1lpyA1 LEU 33 HG 0.18 0.14 -0.18 -0.04 1.64 1.74 1lpyA1 LEU 33 HD13 0.06 -0.01 -0.21 -0.04 0.93 0.72 1lpyA1 LEU 33 HD23 0.14 -0.01 -0.17 -0.04 0.89 0.81 1lpyA1 THR 34 H 0.04 0.42 0.24 -0.55 8.28 8.43 1lpyA1 THR 34 HA -0.07 0.20 0.45 -0.75 4.39 4.22 1lpyA1 THR 34 HB 0.00 0.19 -0.12 -0.04 4.32 4.36 1lpyA1 THR 34 HG23 0.11 0.01 -0.16 -0.04 1.22 1.14 1lpyA1 LYS 35 H -0.13 0.17 0.15 -0.55 8.42 8.06 1lpyA1 LYS 35 HA -0.47 0.20 0.79 -0.75 4.32 4.09 1lpyA1 LYS 35 HB2 -0.26 -0.02 0.08 -0.04 1.87 1.64 1lpyA1 LYS 35 HB3 -0.48 0.03 0.14 -0.04 1.79 1.44 1lpyA1 LYS 35 HG2 -1.57 0.04 -0.08 -0.04 1.46 -0.19 1lpyA1 LYS 35 HG3 -0.45 -0.00 -0.10 -0.04 1.46 0.87 1lpyA1 LYS 35 HD2 -0.29 -0.03 -0.00 -0.04 1.69 1.33 1lpyA1 LYS 35 HD3 -0.66 0.02 -0.02 -0.04 1.68 0.98 1lpyA1 LYS 35 HE2 -0.13 0.06 -0.03 -0.04 2.99 2.85 1lpyA1 LYS 35 HE3 -0.20 0.01 -0.04 -0.04 2.99 2.72 1lpyA1 SER 36 H 0.01 -0.05 -0.12 -0.55 8.46 7.76 1lpyA1 SER 36 HA 0.04 0.15 0.45 -0.75 4.49 4.38 1lpyA1 SER 36 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 1lpyA1 SER 36 HB3 0.07 0.00 0.06 -0.04 3.93 4.02 1lpyA1 PRO 37 HA 0.11 0.23 0.52 -0.51 4.44 4.79 1lpyA1 PRO 37 HB2 0.07 -0.01 0.15 -0.04 2.28 2.45 1lpyA1 PRO 37 HB3 0.06 0.11 0.13 -0.04 2.02 2.28 1lpyA1 PRO 37 HG2 0.06 -0.03 -0.05 -0.04 2.03 1.98 1lpyA1 PRO 37 HG3 0.05 0.07 0.08 -0.04 2.03 2.19 1lpyA1 PRO 37 HD2 0.07 -0.03 0.15 -0.04 3.68 3.83 1lpyA1 PRO 37 HD3 0.05 0.17 0.25 -0.04 3.65 4.09 1lpyA1 SER 38 H 0.15 0.01 -0.60 -0.55 8.46 7.48 1lpyA1 SER 38 HA 0.11 0.25 1.03 -0.75 4.49 5.13 1lpyA1 SER 38 HB2 0.05 0.12 0.02 -0.04 3.95 4.09 1lpyA1 SER 38 HB3 0.05 0.02 0.11 -0.04 3.93 4.07 1lpyA1 LEU 39 H 0.03 0.30 0.17 -0.55 8.37 8.32 1lpyA1 LEU 39 HA -1.00 0.14 0.23 -0.75 4.35 2.97 1lpyA1 LEU 39 HB2 -0.08 0.12 0.09 -0.04 1.64 1.73 1lpyA1 LEU 39 HB3 -0.07 -0.03 0.10 -0.04 1.64 1.59 1lpyA1 LEU 39 HG -0.17 -0.08 -0.42 -0.04 1.64 0.93 1lpyA1 LEU 39 HD13 -0.37 0.02 -0.01 -0.04 0.93 0.52 1lpyA1 LEU 39 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.80 1lpyA1 ASN 40 H -0.07 0.14 -0.14 -0.55 8.53 7.91 1lpyA1 ASN 40 HA -0.08 0.12 0.54 -0.75 4.76 4.59 1lpyA1 ASN 40 HB2 -0.03 0.01 0.03 -0.04 2.88 2.86 1lpyA1 ASN 40 HB3 -0.03 0.04 0.04 -0.04 2.79 2.80 1lpyA1 ASN 40 HD21 -0.01 0.05 0.00 -0.04 7.03 7.02 1lpyA1 ASN 40 HD22 -0.01 0.02 0.01 -0.04 7.74 7.71 1lpyA1 ALA 41 H -0.06 0.13 -0.39 -0.55 8.40 7.54 1lpyA1 ALA 41 HA -0.03 0.07 0.45 -0.75 4.34 4.08 1lpyA1 ALA 41 HB3 -0.01 0.07 0.10 -0.04 1.41 1.53 1lpyA1 ALA 42 H -0.17 0.49 -0.16 -0.55 8.40 8.02 1lpyA1 ALA 42 HA -0.05 0.04 0.23 -0.75 4.34 3.81 1lpyA1 ALA 42 HB3 -0.34 0.04 0.03 -0.04 1.41 1.11 1lpyA1 LYS 43 H -0.12 0.35 -0.31 -0.55 8.42 7.78 1lpyA1 LYS 43 HA -0.05 0.02 0.39 -0.75 4.32 3.92 1lpyA1 LYS 43 HB2 -0.06 0.09 0.15 -0.04 1.87 2.02 1lpyA1 LYS 43 HB3 -0.04 -0.15 0.07 -0.04 1.79 1.64 1lpyA1 LYS 43 HG2 -0.06 -0.06 -0.05 -0.04 1.46 1.25 1lpyA1 LYS 43 HG3 -0.12 0.23 0.01 -0.04 1.46 1.54 1lpyA1 LYS 43 HD2 -0.06 -0.02 -0.12 -0.04 1.69 1.45 1lpyA1 LYS 43 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1lpyA1 LYS 43 HE2 -0.02 -0.14 -0.28 -0.04 2.99 2.51 1lpyA1 LYS 43 HE3 -0.03 0.05 -0.18 -0.04 2.99 2.79 1lpyA1 SER 44 H -0.04 0.57 -0.23 -0.55 8.46 8.20 1lpyA1 SER 44 HA -0.01 -0.04 0.54 -0.75 4.49 4.22 1lpyA1 SER 44 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 1lpyA1 SER 44 HB3 -0.02 0.17 0.27 -0.04 3.93 4.31 1lpyA1 GLU 45 H -0.02 0.57 -0.09 -0.55 8.60 8.52 1lpyA1 GLU 45 HA 0.01 0.02 0.35 -0.75 4.29 3.92 1lpyA1 GLU 45 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 1lpyA1 GLU 45 HB3 0.04 0.07 -0.03 -0.04 1.99 2.03 1lpyA1 GLU 45 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.27 1lpyA1 GLU 45 HG3 0.00 0.12 -0.06 -0.04 2.34 2.37 1lpyA1 LEU 46 H -0.00 0.56 -0.19 -0.55 8.37 8.20 1lpyA1 LEU 46 HA 0.02 0.08 0.38 -0.75 4.35 4.08 1lpyA1 LEU 46 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 1lpyA1 LEU 46 HB3 -0.00 0.00 0.16 -0.04 1.64 1.75 1lpyA1 LEU 46 HG 0.00 -0.02 -0.25 -0.04 1.64 1.33 1lpyA1 LEU 46 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1lpyA1 LEU 46 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.64 1lpyA1 ASP 47 H -0.01 0.61 -0.10 -0.55 8.40 8.35 1lpyA1 ASP 47 HA -0.00 0.07 0.51 -0.75 4.63 4.45 1lpyA1 ASP 47 HB2 -0.01 0.14 0.19 -0.04 2.71 2.99 1lpyA1 ASP 47 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.60 1lpyA1 LYS 48 H 0.00 0.48 -0.23 -0.55 8.42 8.11 1lpyA1 LYS 48 HA -0.00 -0.00 0.49 -0.75 4.32 4.05 1lpyA1 LYS 48 HB2 0.00 -0.09 0.08 -0.04 1.87 1.82 1lpyA1 LYS 48 HB3 0.00 0.12 0.20 -0.04 1.79 2.07 1lpyA1 LYS 48 HG2 0.01 0.08 -0.18 -0.04 1.46 1.33 1lpyA1 LYS 48 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.38 1lpyA1 LYS 48 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1lpyA1 LYS 48 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1lpyA1 LYS 48 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1lpyA1 LYS 48 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.88 1lpyA1 ALA 49 H 0.01 0.49 -0.14 -0.55 8.40 8.21 1lpyA1 ALA 49 HA -0.00 0.03 0.42 -0.75 4.34 4.03 1lpyA1 ALA 49 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1lpyA1 ILE 50 H -0.01 0.52 -0.06 -0.55 8.25 8.14 1lpyA1 ILE 50 HA -0.02 0.11 0.66 -0.75 4.18 4.17 1lpyA1 ILE 50 HB -0.01 0.02 0.04 -0.04 1.89 1.90 1lpyA1 ILE 50 HG12 -0.03 0.14 0.02 -0.04 1.49 1.58 1lpyA1 ILE 50 HG13 -0.01 -0.10 -0.07 -0.04 1.21 0.98 1lpyA1 ILE 50 HG23 -0.01 -0.04 -0.06 -0.04 0.93 0.79 1lpyA1 ILE 50 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 1lpyA1 GLY 51 H -0.01 0.70 -0.04 -0.55 8.43 8.55 1lpyA1 GLY 51 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.78 1lpyA1 GLY 51 HA3 -0.00 0.08 0.54 -0.51 4.01 4.12 1lpyA1 ARG 52 H -0.00 0.40 0.16 -0.55 8.46 8.46 1lpyA1 ARG 52 HA -0.00 0.09 0.55 -0.75 4.34 4.23 1lpyA1 ARG 52 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.90 1lpyA1 ARG 52 HB3 -0.00 0.14 -0.27 -0.04 1.80 1.62 1lpyA1 ARG 52 HG2 -0.00 -0.04 -0.27 -0.04 1.67 1.31 1lpyA1 ARG 52 HG3 -0.00 0.04 -0.55 -0.04 1.67 1.11 1lpyA1 ARG 52 HD2 -0.00 -0.00 -0.07 -0.04 3.22 3.10 1lpyA1 ARG 52 HD3 -0.00 0.04 -0.11 -0.04 3.22 3.10 1lpyA1 ASN 53 H -0.00 0.16 0.11 -0.55 8.53 8.26 1lpyA1 ASN 53 HA -0.00 0.08 0.58 -0.75 4.76 4.65 1lpyA1 ASN 53 HB2 -0.00 0.02 0.21 -0.04 2.88 3.06 1lpyA1 ASN 53 HB3 -0.00 0.00 -0.13 -0.04 2.79 2.61 1lpyA1 ASN 53 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 1lpyA1 ASN 53 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.65 1lpyA1 THR 54 H -0.00 0.11 0.20 -0.55 8.28 8.04 1lpyA1 THR 54 HA 0.00 0.36 1.14 -0.75 4.39 5.14 1lpyA1 THR 54 HB 0.00 0.18 0.05 -0.04 4.32 4.51 1lpyA1 THR 54 HG23 -0.00 0.07 -0.18 -0.04 1.22 1.06 1lpyA1 ASN 55 H -0.01 0.04 0.07 -0.55 8.53 8.09 1lpyA1 ASN 55 HA -0.01 -0.02 0.36 -0.75 4.76 4.34 1lpyA1 ASN 55 HB2 -0.00 -0.04 -0.22 -0.04 2.88 2.58 1lpyA1 ASN 55 HB3 0.00 0.14 0.25 -0.04 2.79 3.14 1lpyA1 ASN 55 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 1lpyA1 ASN 55 HD22 0.00 0.04 0.06 -0.04 7.74 7.80 1lpyA1 GLY 56 H -0.00 0.01 -0.23 -0.55 8.43 7.65 1lpyA1 GLY 56 HA2 0.01 -0.03 0.27 -0.51 4.01 3.75 1lpyA1 GLY 56 HA3 0.01 0.10 0.49 -0.51 4.01 4.09 1lpyA1 VAL 57 H 0.01 0.35 -0.19 -0.55 8.24 7.86 1lpyA1 VAL 57 HA 0.03 0.37 1.35 -0.75 4.13 5.13 1lpyA1 VAL 57 HB 0.01 -0.00 0.07 -0.04 2.12 2.15 1lpyA1 VAL 57 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 1lpyA1 VAL 57 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 1lpyA1 ILE 58 H 0.03 0.71 0.37 -0.55 8.25 8.80 1lpyA1 ILE 58 HA 0.01 0.21 0.99 -0.75 4.18 4.64 1lpyA1 ILE 58 HB 0.01 -0.14 0.13 -0.04 1.89 1.84 1lpyA1 ILE 58 HG12 0.04 0.05 -0.06 -0.04 1.49 1.47 1lpyA1 ILE 58 HG13 0.03 -0.02 -0.19 -0.04 1.21 0.98 1lpyA1 ILE 58 HG23 0.01 0.01 -0.21 -0.04 0.93 0.69 1lpyA1 ILE 58 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.73 1lpyA1 THR 59 H 0.01 0.10 0.17 -0.55 8.28 8.02 1lpyA1 THR 59 HA 0.01 0.26 0.80 -0.75 4.39 4.71 1lpyA1 THR 59 HB 0.01 -0.01 0.16 -0.04 4.32 4.43 1lpyA1 THR 59 HG23 0.01 0.05 0.01 -0.04 1.22 1.24 1lpyA1 LYS 60 H 0.01 0.22 0.17 -0.55 8.42 8.26 1lpyA1 LYS 60 HA 0.01 0.14 0.45 -0.75 4.32 4.16 1lpyA1 LYS 60 HB2 0.00 0.06 0.12 -0.04 1.87 2.02 1lpyA1 LYS 60 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 1lpyA1 LYS 60 HG2 0.02 -0.04 -0.08 -0.04 1.46 1.31 1lpyA1 LYS 60 HG3 0.00 0.07 -0.00 -0.04 1.46 1.49 1lpyA1 LYS 60 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1lpyA1 LYS 60 HD3 0.01 0.00 -0.11 -0.04 1.68 1.54 1lpyA1 LYS 60 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1lpyA1 LYS 60 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 1lpyA1 ASP 61 H 0.01 0.08 -0.12 -0.55 8.40 7.82 1lpyA1 ASP 61 HA 0.02 0.14 0.43 -0.75 4.63 4.47 1lpyA1 ASP 61 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 1lpyA1 ASP 61 HB3 0.01 0.08 -0.00 -0.04 2.70 2.75 1lpyA1 GLU 62 H 0.01 -0.01 -0.33 -0.55 8.60 7.73 1lpyA1 GLU 62 HA 0.01 0.13 0.44 -0.75 4.29 4.12 1lpyA1 GLU 62 HB2 0.01 -0.00 0.13 -0.04 2.09 2.18 1lpyA1 GLU 62 HB3 0.00 0.09 -0.01 -0.04 1.99 2.03 1lpyA1 GLU 62 HG2 0.00 0.14 0.04 -0.04 2.34 2.48 1lpyA1 GLU 62 HG3 0.01 -0.12 0.05 -0.04 2.34 2.24 1lpyA1 ALA 63 H 0.03 0.49 -0.17 -0.55 8.40 8.20 1lpyA1 ALA 63 HA 0.04 0.05 0.43 -0.75 4.34 4.10 1lpyA1 ALA 63 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 1lpyA1 GLU 64 H 0.06 0.61 -0.15 -0.55 8.60 8.58 1lpyA1 GLU 64 HA 0.25 0.08 0.48 -0.75 4.29 4.35 1lpyA1 GLU 64 HB2 0.07 0.07 0.14 -0.04 2.09 2.32 1lpyA1 GLU 64 HB3 0.12 -0.02 0.03 -0.04 1.99 2.08 1lpyA1 GLU 64 HG2 0.11 0.02 -0.01 -0.04 2.34 2.43 1lpyA1 GLU 64 HG3 0.05 0.10 0.05 -0.04 2.34 2.51 1lpyA1 LYS 65 H 0.06 0.39 -0.31 -0.55 8.42 8.01 1lpyA1 LYS 65 HA 0.06 0.01 0.50 -0.75 4.32 4.15 1lpyA1 LYS 65 HB2 0.03 0.01 0.14 -0.04 1.87 2.00 1lpyA1 LYS 65 HB3 0.03 0.11 0.21 -0.04 1.79 2.10 1lpyA1 LYS 65 HG2 0.02 0.05 -0.14 -0.04 1.46 1.35 1lpyA1 LYS 65 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 1lpyA1 LYS 65 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1lpyA1 LYS 65 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1lpyA1 LYS 65 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1lpyA1 LYS 65 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1lpyA1 LEU 66 H 0.05 0.53 -0.08 -0.55 8.37 8.33 1lpyA1 LEU 66 HA 0.01 0.06 0.38 -0.75 4.35 4.04 1lpyA1 LEU 66 HB2 0.00 0.05 0.10 -0.04 1.64 1.75 1lpyA1 LEU 66 HB3 -0.20 -0.00 -0.04 -0.04 1.64 1.36 1lpyA1 LEU 66 HG -0.07 0.10 0.01 -0.04 1.64 1.63 1lpyA1 LEU 66 HD13 -0.48 -0.02 -0.11 -0.04 0.93 0.28 1lpyA1 LEU 66 HD23 -0.16 0.00 -0.09 -0.04 0.89 0.60 1lpyA1 PHE 67 H 0.30 0.47 -0.26 -0.55 8.34 8.29 1lpyA1 PHE 67 HA 0.25 0.11 0.38 -0.75 4.62 4.61 1lpyA1 PHE 67 HB2 0.16 0.01 0.15 -0.04 3.15 3.43 1lpyA1 PHE 67 HB3 0.16 0.11 0.18 -0.04 3.06 3.47 1lpyA1 PHE 67 HD2 0.30 -0.03 0.02 -0.04 7.28 7.53 1lpyA1 PHE 67 HE2 -0.11 0.03 -0.06 -0.04 7.38 7.19 1lpyA1 PHE 67 HZ -0.12 0.19 -0.03 -0.04 7.32 7.32 1lpyA1 ASN 68 H 0.20 0.55 -0.10 -0.55 8.53 8.63 1lpyA1 ASN 68 HA 0.13 0.02 0.42 -0.75 4.76 4.58 1lpyA1 ASN 68 HB2 0.08 0.18 0.20 -0.04 2.88 3.29 1lpyA1 ASN 68 HB3 0.07 -0.06 -0.13 -0.04 2.79 2.64 1lpyA1 ASN 68 HD21 -0.11 -0.05 0.01 -0.04 7.03 6.84 1lpyA1 ASN 68 HD22 0.04 0.00 0.02 -0.04 7.74 7.76 1lpyA1 GLN 69 H 0.10 0.42 -0.27 -0.55 8.47 8.18 1lpyA1 GLN 69 HA 0.04 -0.01 0.41 -0.75 4.36 4.05 1lpyA1 GLN 69 HB2 0.07 0.16 0.12 -0.04 2.15 2.45 1lpyA1 GLN 69 HB3 0.04 -0.06 0.01 -0.04 2.02 1.98 1lpyA1 GLN 69 HG2 0.03 -0.08 0.04 -0.04 2.40 2.35 1lpyA1 GLN 69 HG3 0.05 0.20 0.12 -0.04 2.39 2.72 1lpyA1 GLN 69 HE21 0.00 0.06 -0.02 -0.04 6.97 6.98 1lpyA1 GLN 69 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.57 1lpyA1 ASP 70 H 0.15 0.54 -0.21 -0.55 8.40 8.33 1lpyA1 ASP 70 HA 0.02 -0.00 0.47 -0.75 4.63 4.36 1lpyA1 ASP 70 HB2 0.37 0.10 0.18 -0.04 2.71 3.32 1lpyA1 ASP 70 HB3 -0.29 0.04 0.03 -0.04 2.70 2.44 1lpyA1 VAL 71 H 0.04 0.45 -0.15 -0.55 8.24 8.03 1lpyA1 VAL 71 HA 0.13 0.15 0.36 -0.75 4.13 4.01 1lpyA1 VAL 71 HB -0.25 0.00 0.17 -0.04 2.12 2.00 1lpyA1 VAL 71 HG13 -0.45 -0.01 -0.09 -0.04 0.97 0.38 1lpyA1 VAL 71 HG23 -0.85 0.05 -0.02 -0.04 0.95 0.09 1lpyA1 ASP 72 H 0.01 0.52 -0.14 -0.55 8.40 8.24 1lpyA1 ASP 72 HA -0.01 0.01 0.35 -0.75 4.63 4.22 1lpyA1 ASP 72 HB2 0.02 0.17 0.22 -0.04 2.71 3.08 1lpyA1 ASP 72 HB3 0.01 -0.05 -0.11 -0.04 2.70 2.50 1lpyA1 ALA 73 H 0.01 0.60 -0.17 -0.55 8.40 8.29 1lpyA1 ALA 73 HA -0.02 -0.05 0.46 -0.75 4.34 3.97 1lpyA1 ALA 73 HB3 -0.02 0.04 0.12 -0.04 1.41 1.50 1lpyA1 ALA 74 H 0.00 0.49 -0.27 -0.55 8.40 8.07 1lpyA1 ALA 74 HA -0.02 -0.03 0.48 -0.75 4.34 4.02 1lpyA1 ALA 74 HB3 0.07 0.06 0.15 -0.04 1.41 1.65 1lpyA1 VAL 75 H -0.04 0.45 -0.07 -0.55 8.24 8.03 1lpyA1 VAL 75 HA -0.16 0.14 0.35 -0.75 4.13 3.71 1lpyA1 VAL 75 HB -0.10 -0.06 -0.16 -0.04 2.12 1.76 1lpyA1 VAL 75 HG13 -0.24 -0.01 0.03 -0.04 0.97 0.71 1lpyA1 VAL 75 HG23 -0.04 0.03 0.15 -0.04 0.95 1.04 1lpyA1 ARG 76 H -0.05 0.65 -0.10 -0.55 8.46 8.40 1lpyA1 ARG 76 HA -0.07 -0.04 0.52 -0.75 4.34 4.00 1lpyA1 ARG 76 HB2 -0.03 0.06 0.14 -0.04 1.90 2.02 1lpyA1 ARG 76 HB3 -0.03 -0.09 0.09 -0.04 1.80 1.73 1lpyA1 ARG 76 HG2 -0.03 0.16 0.10 -0.04 1.67 1.86 1lpyA1 ARG 76 HG3 -0.02 -0.09 0.00 -0.04 1.67 1.52 1lpyA1 ARG 76 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.08 1lpyA1 ARG 76 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.10 1lpyA1 GLY 77 H -0.06 0.56 -0.34 -0.55 8.43 8.05 1lpyA1 GLY 77 HA2 -0.04 -0.07 0.28 -0.51 4.01 3.67 1lpyA1 GLY 77 HA3 -0.04 0.03 0.30 -0.51 4.01 3.78 1lpyA1 ILE 78 H -0.10 0.49 -0.07 -0.55 8.25 8.01 1lpyA1 ILE 78 HA -0.05 -0.00 0.49 -0.75 4.18 3.87 1lpyA1 ILE 78 HB -0.26 0.07 0.27 -0.04 1.89 1.93 1lpyA1 ILE 78 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 1lpyA1 ILE 78 HG13 -0.06 -0.02 0.07 -0.04 1.21 1.17 1lpyA1 ILE 78 HG23 -0.25 0.00 -0.10 -0.04 0.93 0.55 1lpyA1 ILE 78 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 1lpyA1 LEU 79 H -0.17 0.59 -0.06 -0.55 8.37 8.18 1lpyA1 LEU 79 HA -0.09 0.07 0.33 -0.75 4.35 3.90 1lpyA1 LEU 79 HB2 -0.09 0.06 0.09 -0.04 1.64 1.65 1lpyA1 LEU 79 HB3 -0.06 -0.12 0.06 -0.04 1.64 1.47 1lpyA1 LEU 79 HG -0.31 0.19 0.08 -0.04 1.64 1.56 1lpyA1 LEU 79 HD13 -0.08 -0.05 -0.05 -0.04 0.93 0.70 1lpyA1 LEU 79 HD23 -0.15 -0.00 -0.02 -0.04 0.89 0.68 1lpyA1 ARG 80 H -0.05 0.30 -0.60 -0.55 8.46 7.55 1lpyA1 ARG 80 HA -0.02 0.06 0.75 -0.75 4.34 4.38 1lpyA1 ARG 80 HB2 -0.03 0.12 0.10 -0.04 1.90 2.05 1lpyA1 ARG 80 HB3 -0.02 -0.15 0.09 -0.04 1.80 1.68 1lpyA1 ARG 80 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.54 1lpyA1 ARG 80 HG3 -0.03 0.14 -0.03 -0.04 1.67 1.70 1lpyA1 ARG 80 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1lpyA1 ARG 80 HD3 -0.02 -0.09 -0.00 -0.04 3.22 3.08 1lpyA1 ASN 81 H -0.03 0.57 -0.23 -0.55 8.53 8.29 1lpyA1 ASN 81 HA -0.01 -0.09 0.80 -0.75 4.76 4.71 1lpyA1 ASN 81 HB2 -0.01 -0.06 0.12 -0.04 2.88 2.89 1lpyA1 ASN 81 HB3 -0.01 0.25 0.29 -0.04 2.79 3.28 1lpyA1 ASN 81 HD21 0.01 -0.05 0.04 -0.04 7.03 6.99 1lpyA1 ASN 81 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1lpyA1 ALA 82 H -0.00 0.05 0.20 -0.55 8.40 8.09 1lpyA1 ALA 82 HA 0.00 0.12 0.19 -0.75 4.34 3.90 1lpyA1 ALA 82 HB3 0.00 -0.04 0.06 -0.04 1.41 1.39 1lpyA1 LYS 83 H 0.01 0.00 -0.28 -0.55 8.42 7.60 1lpyA1 LYS 83 HA 0.02 0.14 0.66 -0.75 4.32 4.38 1lpyA1 LYS 83 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 1lpyA1 LYS 83 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1lpyA1 LYS 83 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1lpyA1 LYS 83 HG3 0.01 -0.05 -0.28 -0.04 1.46 1.10 1lpyA1 LYS 83 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 1lpyA1 LYS 83 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 1lpyA1 LYS 83 HE2 0.00 0.00 0.07 -0.04 2.99 3.02 1lpyA1 LYS 83 HE3 0.00 0.10 0.05 -0.04 2.99 3.10 1lpyA1 LYS 85 HA 0.03 -0.12 0.22 -0.75 4.32 3.69 1lpyA1 LYS 85 HB2 -0.01 0.12 0.06 -0.04 1.87 2.00 1lpyA1 LYS 85 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 1lpyA1 LYS 85 HG2 0.03 -0.08 -0.24 -0.04 1.46 1.12 1lpyA1 LYS 85 HG3 0.04 -0.10 -0.05 -0.04 1.46 1.31 1lpyA1 LYS 85 HD2 -0.01 0.22 0.14 -0.04 1.69 2.00 1lpyA1 LYS 85 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1lpyA1 LYS 85 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.91 1lpyA1 LYS 85 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.87 1lpyA1 PRO 86 HA 0.06 -0.05 0.29 -0.51 4.44 4.24 1lpyA1 PRO 86 HB2 0.03 -0.05 0.12 -0.04 2.28 2.34 1lpyA1 PRO 86 HB3 0.03 -0.09 0.05 -0.04 2.02 1.97 1lpyA1 PRO 86 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 1lpyA1 PRO 86 HG3 0.02 -0.04 0.06 -0.04 2.03 2.03 1lpyA1 PRO 86 HD2 0.04 0.47 -1.71 -0.04 3.68 2.44 1lpyA1 PRO 86 HD3 0.03 0.13 -0.37 -0.04 3.65 3.40 1lpyA1 TYR 88 HA 0.04 -0.03 0.27 -0.75 4.56 4.08 1lpyA1 TYR 88 HB2 0.02 0.02 0.03 -0.04 3.06 3.09 1lpyA1 TYR 88 HB3 0.02 0.09 0.00 -0.04 2.98 3.04 1lpyA1 TYR 88 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.99 1lpyA1 TYR 88 HE2 -0.02 0.07 -0.04 -0.04 6.85 6.81 1lpyA1 ASP 89 H 0.19 0.78 -0.64 -0.55 8.40 8.18 1lpyA1 ASP 89 HA 0.11 -0.07 0.31 -0.75 4.63 4.22 1lpyA1 ASP 89 HB2 0.07 0.14 0.03 -0.04 2.71 2.92 1lpyA1 ASP 89 HB3 0.06 -0.16 -0.06 -0.04 2.70 2.50 1lpyA1 SER 90 H 0.05 0.43 -0.05 -0.55 8.46 8.34 1lpyA1 SER 90 HA 0.03 0.03 0.52 -0.75 4.49 4.31 1lpyA1 SER 90 HB2 0.04 -0.14 0.09 -0.04 3.95 3.90 1lpyA1 SER 90 HB3 0.04 0.27 0.13 -0.04 3.93 4.34 1lpyA1 ASP 92 HA -0.07 0.00 0.16 -0.75 4.63 3.97 1lpyA1 ASP 92 HB2 -0.09 -0.13 0.16 -0.04 2.71 2.61 1lpyA1 ASP 92 HB3 -0.07 0.08 0.17 -0.04 2.70 2.84 1lpyA1 ALA 93 H -0.08 0.08 0.13 -0.55 8.40 7.98 1lpyA1 ALA 93 HA -0.14 0.18 0.41 -0.75 4.34 4.04 1lpyA1 ALA 93 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1lpyA1 VAL 94 H -0.21 0.10 -0.13 -0.55 8.24 7.45 1lpyA1 VAL 94 HA -0.49 0.07 0.47 -0.75 4.13 3.43 1lpyA1 VAL 94 HB -0.44 0.01 0.03 -0.04 2.12 1.68 1lpyA1 VAL 94 HG13 -1.50 -0.02 -0.37 -0.04 0.97 -0.96 1lpyA1 VAL 94 HG23 -0.56 -0.01 -0.02 -0.04 0.95 0.31 1lpyA1 ARG 95 H -0.26 0.08 -0.15 -0.55 8.46 7.57 1lpyA1 ARG 95 HA -0.38 0.01 0.32 -0.75 4.34 3.53 1lpyA1 ARG 95 HB2 -0.10 0.17 0.06 -0.04 1.90 1.99 1lpyA1 ARG 95 HB3 -0.08 0.05 0.02 -0.04 1.80 1.75 1lpyA1 ARG 95 HG2 -0.07 0.02 0.09 -0.04 1.67 1.68 1lpyA1 ARG 95 HG3 -0.19 -0.19 0.05 -0.04 1.67 1.29 1lpyA1 ARG 95 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1lpyA1 ARG 95 HD3 0.41 0.04 0.03 -0.04 3.22 3.67 1lpyA1 ARG 96 H -0.26 0.54 -0.14 -0.55 8.46 8.04 1lpyA1 ARG 96 HA -0.35 0.09 0.33 -0.75 4.34 3.65 1lpyA1 ARG 96 HB2 -0.26 -0.05 0.06 -0.04 1.90 1.62 1lpyA1 ARG 96 HB3 -0.38 -0.06 -0.09 -0.04 1.80 1.23 1lpyA1 ARG 96 HG2 -1.78 0.02 0.02 -0.04 1.67 -0.10 1lpyA1 ARG 96 HG3 -0.50 0.16 0.04 -0.04 1.67 1.33 1lpyA1 ARG 96 HD2 -0.27 -0.18 -0.15 -0.04 3.22 2.57 1lpyA1 ARG 96 HD3 -0.54 -0.11 -0.07 -0.04 3.22 2.47 1lpyA1 ALA 97 H -0.16 0.30 -0.40 -0.55 8.40 7.59 1lpyA1 ALA 97 HA 0.01 -0.07 0.41 -0.75 4.34 3.93 1lpyA1 ALA 97 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1lpyA1 ALA 98 H -0.30 0.33 -0.24 -0.55 8.40 7.65 1lpyA1 ALA 98 HA -0.06 -0.04 0.19 -0.75 4.34 3.67 1lpyA1 ALA 98 HB3 -0.41 0.00 0.03 -0.04 1.41 1.00 1lpyA1 ASN 101 HA -0.00 -0.12 0.12 -0.75 4.76 4.00 1lpyA1 ASN 101 HB2 0.02 0.06 -0.33 -0.04 2.88 2.59 1lpyA1 ASN 101 HB3 0.08 0.15 -0.66 -0.04 2.79 2.31 1lpyA1 ASN 101 HD21 0.13 -0.13 -0.04 -0.04 7.03 6.95 1lpyA1 ASN 101 HD22 0.04 0.06 -0.09 -0.04 7.74 7.71 1lpyA1 PHE 104 HA 0.00 -0.12 0.26 -0.75 4.62 4.01 1lpyA1 PHE 104 HB2 0.01 -0.02 -0.33 -0.04 3.15 2.76 1lpyA1 PHE 104 HB3 0.05 0.19 -0.93 -0.04 3.06 2.33 1lpyA1 PHE 104 HD2 0.05 0.00 -0.34 -0.04 7.28 6.96 1lpyA1 PHE 104 HE2 0.18 -0.05 -0.07 -0.04 7.38 7.39 1lpyA1 PHE 104 HZ 0.34 0.11 -0.01 -0.04 7.32 7.72 1lpyA1 GLN 105 H 0.24 0.66 0.79 -0.55 8.47 9.61 1lpyA1 GLN 105 HA 0.28 0.06 0.40 -0.75 4.36 4.35 1lpyA1 GLN 105 HB2 0.26 0.10 0.15 -0.04 2.15 2.62 1lpyA1 GLN 105 HB3 0.15 0.02 0.12 -0.04 2.02 2.26 1lpyA1 GLN 105 HG2 0.20 -0.06 0.09 -0.04 2.40 2.59 1lpyA1 GLN 105 HG3 0.24 -0.03 0.06 -0.04 2.39 2.62 1lpyA1 GLN 105 HE21 0.36 -0.04 0.01 -0.04 6.97 7.26 1lpyA1 GLN 105 HE22 0.26 -0.06 0.01 -0.04 7.69 7.86 1lpyA1 GLY 107 HA2 -0.04 0.02 0.17 -0.51 4.01 3.65 1lpyA1 GLY 107 HA3 -0.03 -0.13 0.20 -0.51 4.01 3.55 1lpyA1 GLU 108 H -0.03 0.07 0.07 -0.55 8.60 8.18 1lpyA1 GLU 108 HA -0.01 0.18 0.31 -0.75 4.29 4.01 1lpyA1 GLU 108 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 1lpyA1 GLU 108 HB3 -0.01 -0.12 0.11 -0.04 1.99 1.92 1lpyA1 GLU 108 HG2 -0.00 -0.02 -0.10 -0.04 2.34 2.17 1lpyA1 GLU 108 HG3 -0.01 0.10 0.04 -0.04 2.34 2.43 1lpyA1 THR 109 H -0.01 -0.01 -0.08 -0.55 8.28 7.63 1lpyA1 THR 109 HA 0.01 0.08 0.33 -0.75 4.39 4.05 1lpyA1 THR 109 HB 0.00 -0.03 0.02 -0.04 4.32 4.27 1lpyA1 THR 109 HG23 0.01 0.00 -0.05 -0.04 1.22 1.13 1lpyA1 ARG 110 H 0.02 0.06 -0.27 -0.55 8.46 7.71 1lpyA1 ARG 110 HA 0.05 -0.03 0.27 -0.75 4.34 3.89 1lpyA1 ARG 110 HB2 0.02 0.25 0.01 -0.04 1.90 2.15 1lpyA1 ARG 110 HB3 0.09 -0.06 0.07 -0.04 1.80 1.86 1lpyA1 ARG 110 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 1lpyA1 ARG 110 HG3 0.04 0.02 -0.02 -0.04 1.67 1.66 1lpyA1 ARG 110 HD2 0.10 0.04 -0.03 -0.04 3.22 3.30 1lpyA1 ARG 110 HD3 0.09 -0.07 -0.01 -0.04 3.22 3.20 1lpyA1 ALA 112 HA 0.05 -0.06 0.32 -0.75 4.34 3.90 1lpyA1 ALA 112 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1lpyA1 GLY 113 H 0.09 0.70 -0.13 -0.55 8.43 8.54 1lpyA1 GLY 113 HA2 -0.06 -0.04 0.47 -0.51 4.01 3.86 1lpyA1 GLY 113 HA3 -0.10 0.00 0.43 -0.51 4.01 3.83 1lpyA1 PHE 114 H 0.23 0.23 -0.40 -0.55 8.34 7.84 1lpyA1 PHE 114 HA -0.03 0.12 0.75 -0.75 4.62 4.71 1lpyA1 PHE 114 HB2 -0.06 0.10 -0.08 -0.04 3.15 3.07 1lpyA1 PHE 114 HB3 -0.07 0.01 0.07 -0.04 3.06 3.03 1lpyA1 PHE 114 HD2 -0.05 0.10 -0.06 -0.04 7.28 7.23 1lpyA1 PHE 114 HE2 0.09 -0.00 -0.10 -0.04 7.38 7.33 1lpyA1 PHE 114 HZ 0.21 -0.23 -0.07 -0.04 7.32 7.20 1lpyA1 THR 115 H 0.03 0.42 -0.27 -0.55 8.28 7.91 1lpyA1 THR 115 HA 0.03 0.13 0.30 -0.75 4.39 4.10 1lpyA1 THR 115 HB 0.01 0.08 0.15 -0.04 4.32 4.52 1lpyA1 THR 115 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.15 1lpyA1 ASN 116 H -0.04 0.09 -0.25 -0.55 8.53 7.78 1lpyA1 ASN 116 HA -0.04 0.03 0.30 -0.75 4.76 4.30 1lpyA1 ASN 116 HB2 -0.06 0.02 0.02 -0.04 2.88 2.83 1lpyA1 ASN 116 HB3 -0.05 -0.03 -0.01 -0.04 2.79 2.66 1lpyA1 ASN 116 HD21 -0.05 -0.06 0.02 -0.04 7.03 6.91 1lpyA1 ASN 116 HD22 -0.06 0.04 0.03 -0.04 7.74 7.71 1lpyA1 SER 117 H -0.01 0.10 -0.34 -0.55 8.46 7.66 1lpyA1 SER 117 HA -0.04 -0.07 0.25 -0.75 4.49 3.87 1lpyA1 SER 117 HB2 0.10 0.31 0.14 -0.04 3.95 4.46 1lpyA1 SER 117 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 1lpyA1 ARG 119 HA -0.06 -0.06 0.10 -0.75 4.34 3.57 1lpyA1 ARG 119 HB2 -0.04 -0.06 0.06 -0.04 1.90 1.82 1lpyA1 ARG 119 HB3 -0.05 0.13 0.11 -0.04 1.80 1.94 1lpyA1 ARG 119 HG2 -0.07 -0.05 0.10 -0.04 1.67 1.60 1lpyA1 ARG 119 HG3 -0.05 -0.07 0.05 -0.04 1.67 1.56 1lpyA1 ARG 119 HD2 -0.04 -0.09 0.02 -0.04 3.22 3.08 1lpyA1 ARG 119 HD3 -0.04 0.03 0.04 -0.04 3.22 3.20 1lpyA1 GLN 122 HA -0.11 -0.03 0.28 -0.75 4.36 3.75 1lpyA1 GLN 122 HB2 -0.08 0.08 -0.61 -0.04 2.15 1.50 1lpyA1 GLN 122 HB3 -0.08 -0.03 -0.33 -0.04 2.02 1.54 1lpyA1 GLN 122 HG2 -0.03 -0.09 -0.06 -0.04 2.40 2.18 1lpyA1 GLN 122 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.32 1lpyA1 GLN 122 HE21 0.03 0.03 -0.03 -0.04 6.97 6.95 1lpyA1 GLN 122 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 1lpyA1 GLN 123 H -0.21 0.73 0.56 -0.55 8.47 9.00 1lpyA1 GLN 123 HA -0.14 0.15 0.64 -0.75 4.36 4.26 1lpyA1 GLN 123 HB2 -0.11 -0.12 0.23 -0.04 2.15 2.10 1lpyA1 GLN 123 HB3 -0.09 -0.05 0.10 -0.04 2.02 1.94 1lpyA1 GLN 123 HG2 -0.09 0.07 0.16 -0.04 2.40 2.49 1lpyA1 GLN 123 HG3 -0.14 0.15 0.15 -0.04 2.39 2.50 1lpyA1 GLN 123 HE21 -0.05 -0.07 0.03 -0.04 6.97 6.83 1lpyA1 GLN 123 HE22 -0.06 -0.01 0.05 -0.04 7.69 7.63 1lpyA1 LYS 124 H -0.50 0.38 -0.62 -0.55 8.42 7.13 1lpyA1 LYS 124 HA -1.23 0.04 0.23 -0.75 4.32 2.60 1lpyA1 LYS 124 HB2 -0.07 0.02 -0.01 -0.04 1.87 1.78 1lpyA1 LYS 124 HB3 0.10 -0.07 0.18 -0.04 1.79 1.95 1lpyA1 LYS 124 HG2 0.02 0.07 0.06 -0.04 1.46 1.57 1lpyA1 LYS 124 HG3 -0.11 0.13 -0.06 -0.04 1.46 1.37 1lpyA1 LYS 124 HD2 0.10 -0.09 0.02 -0.04 1.69 1.69 1lpyA1 LYS 124 HD3 0.12 0.02 0.03 -0.04 1.68 1.82 1lpyA1 LYS 124 HE2 -0.00 0.12 0.01 -0.04 2.99 3.08 1lpyA1 LYS 124 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 1lpyA1 ARG 125 H -0.42 0.19 -0.75 -0.55 8.46 6.93 1lpyA1 ARG 125 HA -0.11 0.06 0.64 -0.75 4.34 4.17 1lpyA1 ARG 125 HB2 -0.19 0.13 0.02 -0.04 1.90 1.82 1lpyA1 ARG 125 HB3 -0.10 -0.13 0.15 -0.04 1.80 1.68 1lpyA1 ARG 125 HG2 -0.07 -0.09 0.03 -0.04 1.67 1.50 1lpyA1 ARG 125 HG3 -0.12 0.20 -0.06 -0.04 1.67 1.65 1lpyA1 ARG 125 HD2 -0.09 0.07 0.01 -0.04 3.22 3.17 1lpyA1 ARG 125 HD3 -0.07 -0.03 0.00 -0.04 3.22 3.08 1lpyA1 TRP 126 H -0.14 0.44 -0.38 -0.55 7.97 7.34 1lpyA1 TRP 126 HA -0.01 0.19 0.24 -0.75 4.62 4.28 1lpyA1 TRP 126 HB2 0.00 -0.10 0.08 -0.04 3.23 3.17 1lpyA1 TRP 126 HB3 0.01 0.12 0.04 -0.04 3.23 3.36 1lpyA1 TRP 126 HD1 0.00 -0.03 0.07 -0.04 7.22 7.23 1lpyA1 TRP 126 HE1 0.00 -0.04 0.06 -0.04 10.20 10.18 1lpyA1 TRP 126 HE3 0.02 -0.02 0.01 -0.04 7.59 7.56 1lpyA1 TRP 126 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.39 1lpyA1 TRP 126 HZ3 0.11 0.10 -0.01 -0.04 7.13 7.28 1lpyA1 TRP 126 HH2 0.04 0.06 -0.03 -0.04 7.19 7.21 1lpyA1 ASP 127 H 0.15 0.10 -0.03 -0.55 8.40 8.08 1lpyA1 ASP 127 HA 0.10 0.14 0.55 -0.75 4.63 4.67 1lpyA1 ASP 127 HB2 0.07 -0.03 0.09 -0.04 2.71 2.80 1lpyA1 ASP 127 HB3 0.05 0.02 0.02 -0.04 2.70 2.74 1lpyA1 GLU 128 H 0.03 0.03 -0.27 -0.55 8.60 7.84 1lpyA1 GLU 128 HA 0.00 0.00 0.28 -0.75 4.29 3.82 1lpyA1 GLU 128 HB2 -0.04 0.12 0.04 -0.04 2.09 2.18 1lpyA1 GLU 128 HB3 -0.03 0.07 -0.22 -0.04 1.99 1.77 1lpyA1 GLU 128 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 1lpyA1 GLU 128 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.22 1lpyA1 ALA 129 H -0.02 0.53 -0.18 -0.55 8.40 8.18 1lpyA1 ALA 129 HA -0.03 0.00 0.46 -0.75 4.34 4.02 1lpyA1 ALA 129 HB3 -0.08 0.05 0.07 -0.04 1.41 1.40 1lpyA1 ALA 130 H 0.06 0.34 -0.28 -0.55 8.40 7.97 1lpyA1 ALA 130 HA 0.08 0.06 0.31 -0.75 4.34 4.04 1lpyA1 ALA 130 HB3 0.08 -0.01 0.11 -0.04 1.41 1.55 1lpyA1 VAL 131 H 0.02 0.66 0.01 -0.55 8.24 8.38 1lpyA1 VAL 131 HA -0.03 -0.03 0.38 -0.75 4.13 3.69 1lpyA1 VAL 131 HB -0.01 0.08 0.07 -0.04 2.12 2.22 1lpyA1 VAL 131 HG13 -0.03 -0.04 -0.13 -0.04 0.97 0.73 1lpyA1 VAL 131 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1lpyA1 ASN 132 H 0.00 0.46 -0.47 -0.55 8.53 7.98 1lpyA1 ASN 132 HA -0.02 -0.07 0.23 -0.75 4.76 4.15 1lpyA1 ASN 132 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.86 1lpyA1 ASN 132 HB3 0.00 0.23 0.17 -0.04 2.79 3.16 1lpyA1 ASN 132 HD21 -0.05 -0.07 -0.01 -0.04 7.03 6.85 1lpyA1 ASN 132 HD22 -0.04 -0.05 -0.01 -0.04 7.74 7.61 1lpyA1 ALA 134 HA -0.28 -0.15 0.26 -0.75 4.34 3.41 1lpyA1 ALA 134 HB3 -0.65 -0.01 0.07 -0.04 1.41 0.78 1lpyA1 LYS 135 H -0.01 0.60 -1.26 -0.55 8.42 7.19 1lpyA1 LYS 135 HA -0.03 -0.04 0.60 -0.75 4.32 4.10 1lpyA1 LYS 135 HB2 -0.03 0.24 0.23 -0.04 1.87 2.27 1lpyA1 LYS 135 HB3 -0.02 -0.14 0.13 -0.04 1.79 1.72 1lpyA1 LYS 135 HG2 -0.06 -0.06 -0.13 -0.04 1.46 1.17 1lpyA1 LYS 135 HG3 -0.05 0.30 -0.06 -0.04 1.46 1.60 1lpyA1 LYS 135 HD2 -0.03 -0.08 -0.01 -0.04 1.69 1.53 1lpyA1 LYS 135 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.49 1lpyA1 LYS 135 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.87 1lpyA1 LYS 135 HE3 -0.03 0.05 0.01 -0.04 2.99 2.98 1lpyA1 SER 136 H 0.11 0.41 0.11 -0.55 8.46 8.55 1lpyA1 SER 136 HA 0.06 0.17 0.75 -0.75 4.49 4.72 1lpyA1 SER 136 HB2 0.35 -0.18 0.03 -0.04 3.95 4.11 1lpyA1 SER 136 HB3 0.14 0.32 -0.26 -0.04 3.93 4.10 1lpyA1 ARG 137 H 0.14 0.24 0.15 -0.55 8.46 8.44 1lpyA1 ARG 137 HA 0.13 0.09 0.39 -0.75 4.34 4.20 1lpyA1 ARG 137 HB2 0.10 0.03 0.14 -0.04 1.90 2.13 1lpyA1 ARG 137 HB3 0.18 0.04 0.09 -0.04 1.80 2.07 1lpyA1 ARG 137 HG2 0.14 0.00 -0.09 -0.04 1.67 1.68 1lpyA1 ARG 137 HG3 0.09 -0.00 0.06 -0.04 1.67 1.78 1lpyA1 ARG 137 HD2 0.08 0.00 0.00 -0.04 3.22 3.26 1lpyA1 ARG 137 HD3 0.11 0.03 -0.05 -0.04 3.22 3.26 1lpyA1 TRP 138 H 0.50 0.12 -0.17 -0.55 7.97 7.87 1lpyA1 TRP 138 HA 0.12 0.06 0.31 -0.75 4.62 4.36 1lpyA1 TRP 138 HB2 0.25 0.05 0.05 -0.04 3.23 3.54 1lpyA1 TRP 138 HB3 0.35 -0.04 0.02 -0.04 3.23 3.52 1lpyA1 TRP 138 HD1 0.08 -0.04 -0.01 -0.04 7.22 7.22 1lpyA1 TRP 138 HE1 0.05 0.04 -0.05 -0.04 10.20 10.20 1lpyA1 TRP 138 HE3 0.35 -0.05 -0.11 -0.04 7.59 7.73 1lpyA1 TRP 138 HZ2 0.06 0.03 -0.03 -0.04 7.44 7.46 1lpyA1 TRP 138 HZ3 0.11 0.09 -0.09 -0.04 7.13 7.21 1lpyA1 TRP 138 HH2 0.08 0.03 -0.07 -0.04 7.19 7.19 1lpyA1 TYR 139 H 0.47 0.12 -0.28 -0.55 8.29 8.06 1lpyA1 TYR 139 HA -0.47 0.04 0.26 -0.75 4.56 3.64 1lpyA1 TYR 139 HB2 -0.11 0.02 0.03 -0.04 3.06 2.95 1lpyA1 TYR 139 HB3 0.04 0.15 0.08 -0.04 2.98 3.21 1lpyA1 TYR 139 HD2 -0.14 0.01 -0.18 -0.04 7.15 6.80 1lpyA1 TYR 139 HE2 -0.06 -0.05 -0.02 -0.04 6.85 6.67 1lpyA1 ASN 140 H 0.22 0.47 -0.21 -0.55 8.53 8.46 1lpyA1 ASN 140 HA 0.07 -0.00 0.51 -0.75 4.76 4.58 1lpyA1 ASN 140 HB2 0.12 0.03 0.14 -0.04 2.88 3.13 1lpyA1 ASN 140 HB3 0.07 -0.08 0.07 -0.04 2.79 2.81 1lpyA1 ASN 140 HD21 0.14 -0.02 0.02 -0.04 7.03 7.12 1lpyA1 ASN 140 HD22 0.11 -0.00 0.07 -0.04 7.74 7.88 1lpyA1 GLN 141 H 0.06 0.47 -0.29 -0.55 8.47 8.17 1lpyA1 GLN 141 HA -0.00 0.14 0.82 -0.75 4.36 4.57 1lpyA1 GLN 141 HB2 0.08 0.03 0.10 -0.04 2.15 2.31 1lpyA1 GLN 141 HB3 0.03 -0.10 -0.02 -0.04 2.02 1.90 1lpyA1 GLN 141 HG2 0.09 0.24 0.01 -0.04 2.40 2.71 1lpyA1 GLN 141 HG3 0.09 -0.09 -0.05 -0.04 2.39 2.30 1lpyA1 GLN 141 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1lpyA1 GLN 141 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 1lpyA1 THR 142 H -0.14 0.59 -0.04 -0.55 8.28 8.15 1lpyA1 THR 142 HA -0.11 0.14 0.88 -0.75 4.39 4.54 1lpyA1 THR 142 HB -0.08 -0.12 0.18 -0.04 4.32 4.26 1lpyA1 THR 142 HG23 0.02 0.00 -0.11 -0.04 1.22 1.08 1lpyA1 PRO 143 HA -0.93 0.16 0.51 -0.51 4.44 3.66 1lpyA1 PRO 143 HB2 -0.35 -0.06 -0.07 -0.04 2.28 1.76 1lpyA1 PRO 143 HB3 -0.65 0.08 0.09 -0.04 2.02 1.51 1lpyA1 PRO 143 HG2 -0.18 -0.11 0.09 -0.04 2.03 1.80 1lpyA1 PRO 143 HG3 -0.18 0.05 0.05 -0.04 2.03 1.92 1lpyA1 PRO 143 HD2 -0.15 0.13 -0.03 -0.04 3.68 3.59 1lpyA1 PRO 143 HD3 -0.20 0.33 -0.42 -0.04 3.65 3.31 1lpyA1 ASN 144 H -0.20 0.14 -0.07 -0.55 8.53 7.86 1lpyA1 ASN 144 HA -0.17 0.09 0.38 -0.75 4.76 4.31 1lpyA1 ASN 144 HB2 -0.10 -0.02 0.05 -0.04 2.88 2.77 1lpyA1 ASN 144 HB3 -0.10 0.05 -0.08 -0.04 2.79 2.61 1lpyA1 ASN 144 HD21 -0.06 -0.02 0.01 -0.04 7.03 6.93 1lpyA1 ASN 144 HD22 -0.07 0.03 0.01 -0.04 7.74 7.68 1lpyA1 ARG 145 H -0.15 0.08 -0.19 -0.55 8.46 7.65 1lpyA1 ARG 145 HA -0.06 0.08 0.47 -0.75 4.34 4.09 1lpyA1 ARG 145 HB2 -0.03 -0.02 0.11 -0.04 1.90 1.93 1lpyA1 ARG 145 HB3 -0.06 0.07 0.10 -0.04 1.80 1.86 1lpyA1 ARG 145 HG2 0.10 -0.05 0.04 -0.04 1.67 1.72 1lpyA1 ARG 145 HG3 0.08 0.10 0.04 -0.04 1.67 1.85 1lpyA1 ARG 145 HD2 0.17 -0.01 -0.03 -0.04 3.22 3.30 1lpyA1 ARG 145 HD3 0.21 -0.02 -0.25 -0.04 3.22 3.12 1lpyA1 ALA 146 H -0.42 0.64 -0.02 -0.55 8.40 8.05 1lpyA1 ALA 146 HA -0.63 0.04 0.39 -0.75 4.34 3.39 1lpyA1 ALA 146 HB3 -1.32 0.03 0.03 -0.04 1.41 0.11 1lpyA1 LYS 147 H -0.26 0.57 -0.26 -0.55 8.42 7.91 1lpyA1 LYS 147 HA 0.07 0.03 0.28 -0.75 4.32 3.94 1lpyA1 LYS 147 HB2 -0.06 0.04 0.08 -0.04 1.87 1.89 1lpyA1 LYS 147 HB3 0.04 -0.09 0.08 -0.04 1.79 1.78 1lpyA1 LYS 147 HG2 0.20 -0.07 0.05 -0.04 1.46 1.60 1lpyA1 LYS 147 HG3 -0.26 1.05 0.31 -0.04 1.46 2.51 1lpyA1 LYS 147 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.56 1lpyA1 LYS 147 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 1lpyA1 LYS 147 HE2 -0.30 -0.07 -0.70 -0.04 2.99 1.88 1lpyA1 LYS 147 HE3 -0.13 -0.08 -0.20 -0.04 2.99 2.54 1lpyA1 ARG 148 H -0.09 0.46 -0.24 -0.55 8.46 8.04 1lpyA1 ARG 148 HA -0.07 -0.06 0.40 -0.75 4.34 3.84 1lpyA1 ARG 148 HB2 -0.09 0.18 0.15 -0.04 1.90 2.11 1lpyA1 ARG 148 HB3 -0.54 -0.06 -0.12 -0.04 1.80 1.05 1lpyA1 ARG 148 HG2 -0.31 -0.05 0.05 -0.04 1.67 1.32 1lpyA1 ARG 148 HG3 -0.19 0.16 0.10 -0.04 1.67 1.70 1lpyA1 ARG 148 HD2 -1.12 0.00 -0.09 -0.04 3.22 1.97 1lpyA1 ARG 148 HD3 -0.32 -0.03 -0.01 -0.04 3.22 2.83 1lpyA1 VAL 149 H 0.12 0.50 -0.16 -0.55 8.24 8.16 1lpyA1 VAL 149 HA 0.31 0.03 0.43 -0.75 4.13 4.14 1lpyA1 VAL 149 HB 0.46 0.03 0.15 -0.04 2.12 2.71 1lpyA1 VAL 149 HG13 0.44 0.01 -0.07 -0.04 0.97 1.31 1lpyA1 VAL 149 HG23 0.34 0.02 -0.03 -0.04 0.95 1.25 1lpyA1 ILE 150 H 0.18 0.80 -0.03 -0.55 8.25 8.65 1lpyA1 ILE 150 HA 0.34 0.06 0.40 -0.75 4.18 4.22 1lpyA1 ILE 150 HB 0.13 0.02 0.15 -0.04 1.89 2.15 1lpyA1 ILE 150 HG12 0.33 0.04 0.02 -0.04 1.49 1.84 1lpyA1 ILE 150 HG13 0.37 -0.03 0.04 -0.04 1.21 1.55 1lpyA1 ILE 150 HG23 0.13 0.00 -0.09 -0.04 0.93 0.93 1lpyA1 ILE 150 HD13 0.15 -0.00 -0.06 -0.04 0.88 0.93 1lpyA1 THR 151 H 0.11 0.74 -0.11 -0.55 8.28 8.47 1lpyA1 THR 151 HA 0.08 -0.02 0.41 -0.75 4.39 4.10 1lpyA1 THR 151 HB 0.06 0.15 0.14 -0.04 4.32 4.63 1lpyA1 THR 151 HG23 0.03 -0.05 -0.17 -0.04 1.22 0.99 1lpyA1 THR 152 H 0.15 0.62 -0.29 -0.55 8.28 8.21 1lpyA1 THR 152 HA -0.04 -0.02 0.47 -0.75 4.39 4.05 1lpyA1 THR 152 HB 0.14 0.18 0.16 -0.04 4.32 4.75 1lpyA1 THR 152 HG23 -0.30 0.02 -0.16 -0.04 1.22 0.74 1lpyA1 PHE 153 H 0.27 0.62 -0.06 -0.55 8.34 8.61 1lpyA1 PHE 153 HA 0.00 -0.00 0.43 -0.75 4.62 4.30 1lpyA1 PHE 153 HB2 0.12 0.15 0.16 -0.04 3.15 3.55 1lpyA1 PHE 153 HB3 0.15 0.01 0.00 -0.04 3.06 3.18 1lpyA1 PHE 153 HD2 0.13 -0.04 0.02 -0.04 7.28 7.34 1lpyA1 PHE 153 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 1lpyA1 PHE 153 HZ 0.05 0.03 -0.08 -0.04 7.32 7.27 1lpyA1 ARG 154 H 0.19 0.52 -0.21 -0.55 8.46 8.41 1lpyA1 ARG 154 HA 0.28 0.09 0.37 -0.75 4.34 4.32 1lpyA1 ARG 154 HB2 0.14 0.06 0.08 -0.04 1.90 2.13 1lpyA1 ARG 154 HB3 0.06 0.02 0.11 -0.04 1.80 1.95 1lpyA1 ARG 154 HG2 0.02 -0.04 -0.34 -0.04 1.67 1.26 1lpyA1 ARG 154 HG3 0.20 -0.02 -0.07 -0.04 1.67 1.73 1lpyA1 ARG 154 HD2 0.07 -0.12 -0.10 -0.04 3.22 3.02 1lpyA1 ARG 154 HD3 0.10 0.03 -0.05 -0.04 3.22 3.26 1lpyA1 THR 155 H -0.03 0.57 -0.08 -0.55 8.28 8.19 1lpyA1 THR 155 HA -0.22 0.18 0.90 -0.75 4.39 4.50 1lpyA1 THR 155 HB -0.10 -0.10 0.06 -0.04 4.32 4.13 1lpyA1 THR 155 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.13 1lpyA1 GLY 156 H -0.19 0.78 0.04 -0.55 8.43 8.52 1lpyA1 GLY 156 HA2 -0.29 -0.05 0.30 -0.51 4.01 3.46 1lpyA1 GLY 156 HA3 -0.27 0.07 0.42 -0.51 4.01 3.72 1lpyA1 THR 157 H -0.19 0.05 -0.38 -0.55 8.28 7.21 1lpyA1 THR 157 HA -0.25 0.32 1.10 -0.75 4.39 4.81 1lpyA1 THR 157 HB -0.01 -0.10 0.10 -0.04 4.32 4.26 1lpyA1 THR 157 HG23 -0.09 0.06 -0.16 -0.04 1.22 0.99 1lpyA1 TRP 158 H 0.14 0.16 0.06 -0.55 7.97 7.78 1lpyA1 TRP 158 HA 0.08 0.35 0.83 -0.75 4.62 5.13 1lpyA1 TRP 158 HB2 0.03 -0.03 0.01 -0.04 3.23 3.19 1lpyA1 TRP 158 HB3 0.07 0.01 0.13 -0.04 3.23 3.40 1lpyA1 TRP 158 HD1 -0.01 -0.05 -0.02 -0.04 7.22 7.09 1lpyA1 TRP 158 HE1 -0.03 -0.03 -0.05 -0.04 10.20 10.04 1lpyA1 TRP 158 HE3 -0.15 -0.07 -0.07 -0.04 7.59 7.27 1lpyA1 TRP 158 HZ2 -0.07 -0.06 -0.08 -0.04 7.44 7.19 1lpyA1 TRP 158 HZ3 -0.36 0.08 -0.17 -0.04 7.13 6.64 1lpyA1 TRP 158 HH2 -0.14 0.02 -0.17 -0.04 7.19 6.86 1lpyA1 ASP 159 H 0.10 0.11 -0.47 -0.55 8.40 7.60 1lpyA1 ASP 159 HA 0.14 0.06 0.27 -0.75 4.63 4.34 1lpyA1 ASP 159 HB2 0.05 0.06 -0.05 -0.04 2.71 2.73 1lpyA1 ASP 159 HB3 0.05 0.01 -0.00 -0.04 2.70 2.72 1lpyA1 ALA 160 H 0.15 0.18 -0.29 -0.55 8.40 7.89 1lpyA1 ALA 160 HA -0.02 0.06 0.40 -0.75 4.34 4.04 1lpyA1 ALA 160 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1lpyA1 TYR 161 H 0.32 0.36 -0.71 -0.55 8.29 7.71 1lpyA1 TYR 161 HA 0.06 0.26 0.98 -0.75 4.56 5.11 1lpyA1 TYR 161 HB2 0.19 0.04 0.01 -0.04 3.06 3.26 1lpyA1 TYR 161 HB3 0.03 -0.03 0.11 -0.04 2.98 3.05 1lpyA1 TYR 161 HD2 0.17 -0.08 -0.15 -0.04 7.15 7.05 1lpyA1 TYR 161 HE2 0.12 0.02 -0.19 -0.04 6.85 6.76 1lpyA1 LYS 162 H 0.10 0.34 -0.16 -0.55 8.42 8.14 1lpyA1 LYS 162 HA 0.05 0.22 0.69 -0.75 4.32 4.53 1lpyA1 LYS 162 HB2 0.05 -0.06 0.02 -0.04 1.87 1.83 1lpyA1 LYS 162 HB3 0.04 0.04 -0.03 -0.04 1.79 1.80 1lpyA1 LYS 162 HG2 0.14 0.08 -0.53 -0.04 1.46 1.11 1lpyA1 LYS 162 HG3 0.16 0.05 -0.11 -0.04 1.46 1.53 1lpyA1 LYS 162 HD2 0.07 -0.03 -0.09 -0.04 1.69 1.61 1lpyA1 LYS 162 HD3 0.19 -0.03 -0.14 -0.04 1.68 1.66 1lpyA1 LYS 162 HE2 0.12 0.04 -0.09 -0.04 2.99 3.02 1lpyA1 LYS 162 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.95