============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 16 0.900 -26.781 -4.944 -14.982 -99.200 -91.000 HIS 25 0.900 -28.196 6.408 -9.896 -99.200 -91.000 TYR 28 0.840 -33.668 10.242 -8.855 -99.200 -91.000 PHE 31 1.000 -28.622 -1.159 -14.529 -99.200 -91.000 TYR 33 0.840 -36.022 -1.106 -5.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpvA8 SER 1 HA 0.00 -0.03 0.15 -0.75 4.49 3.86 1lpvA8 SER 1 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 1lpvA8 SER 1 HB3 0.00 0.01 0.07 -0.04 3.93 3.98 1lpvA8 ILE 2 H 0.00 0.13 0.07 -0.55 8.25 7.90 1lpvA8 ILE 2 HA -0.00 -0.01 0.32 -0.75 4.18 3.73 1lpvA8 ILE 2 HB 0.00 0.24 -0.11 -0.04 1.89 1.97 1lpvA8 ILE 2 HG12 0.00 -0.11 -0.24 -0.04 1.49 1.11 1lpvA8 ILE 2 HG13 0.00 0.00 -0.09 -0.04 1.21 1.08 1lpvA8 ILE 2 HG23 -0.00 -0.02 0.12 -0.04 0.93 0.99 1lpvA8 ILE 2 HD13 0.00 0.00 0.04 -0.04 0.88 0.89 1lpvA8 SER 3 H -0.00 0.06 -0.54 -0.55 8.46 7.43 1lpvA8 SER 3 HA -0.01 0.10 0.49 -0.75 4.49 4.32 1lpvA8 SER 3 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.94 1lpvA8 SER 3 HB3 -0.00 0.08 -0.02 -0.04 3.93 3.94 1lpvA8 PRO 4 HA -0.01 0.10 0.42 -0.51 4.44 4.44 1lpvA8 PRO 4 HB2 -0.02 0.08 0.16 -0.04 2.28 2.47 1lpvA8 PRO 4 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 1lpvA8 PRO 4 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 1lpvA8 PRO 4 HG3 -0.01 0.03 0.01 -0.04 2.03 2.01 1lpvA8 PRO 4 HD2 -0.01 0.18 -0.10 -0.04 3.68 3.71 1lpvA8 PRO 4 HD3 -0.01 -0.02 -0.05 -0.04 3.65 3.53 1lpvA8 ARG 5 H -0.01 0.43 0.20 -0.55 8.46 8.53 1lpvA8 ARG 5 HA -0.01 0.11 0.47 -0.75 4.34 4.16 1lpvA8 ARG 5 HB2 -0.01 0.04 0.03 -0.04 1.90 1.92 1lpvA8 ARG 5 HB3 -0.01 -0.00 0.14 -0.04 1.80 1.89 1lpvA8 ARG 5 HG2 -0.01 0.01 0.15 -0.04 1.67 1.78 1lpvA8 ARG 5 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 1lpvA8 ARG 5 HD2 -0.00 0.01 0.06 -0.04 3.22 3.25 1lpvA8 ARG 5 HD3 -0.00 -0.02 0.10 -0.04 3.22 3.25 1lpvA8 THR 6 H -0.01 0.31 -0.84 -0.55 8.28 7.19 1lpvA8 THR 6 HA -0.01 0.15 0.75 -0.75 4.39 4.53 1lpvA8 THR 6 HB -0.01 -0.03 -0.33 -0.04 4.32 3.91 1lpvA8 THR 6 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 1lpvA8 PRO 7 HA -0.01 0.09 0.41 -0.51 4.44 4.41 1lpvA8 PRO 7 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.18 1lpvA8 PRO 7 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1lpvA8 PRO 7 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1lpvA8 PRO 7 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1lpvA8 PRO 7 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 1lpvA8 PRO 7 HD3 -0.01 0.14 0.11 -0.04 3.65 3.86 1lpvA8 PRO 8 HA -0.01 0.05 0.45 -0.51 4.44 4.41 1lpvA8 PRO 8 HB2 -0.01 0.10 -0.05 -0.04 2.28 2.28 1lpvA8 PRO 8 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1lpvA8 PRO 8 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1lpvA8 PRO 8 HG3 -0.01 0.04 0.04 -0.04 2.03 2.07 1lpvA8 PRO 8 HD2 -0.01 -0.07 -0.15 -0.04 3.68 3.41 1lpvA8 PRO 8 HD3 -0.01 0.11 0.13 -0.04 3.65 3.84 1lpvA8 ASN 9 H -0.02 0.26 0.11 -0.55 8.53 8.34 1lpvA8 ASN 9 HA -0.06 -0.33 0.16 -0.75 4.76 3.78 1lpvA8 ASN 9 HB2 -0.05 -0.23 0.07 -0.04 2.88 2.62 1lpvA8 ASN 9 HB3 -0.04 0.42 -0.22 -0.04 2.79 2.92 1lpvA8 ASN 9 HD21 -0.03 0.11 -0.19 -0.04 7.03 6.88 1lpvA8 ASN 9 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 1lpvA8 CYS 10 H -0.11 -0.15 0.09 -0.55 8.50 7.79 1lpvA8 CYS 10 HA 0.03 0.15 0.52 -0.75 4.58 4.53 1lpvA8 CYS 10 HB2 0.06 0.01 0.14 -0.04 2.97 3.14 1lpvA8 CYS 10 HB3 -0.06 -0.05 0.16 -0.04 2.97 2.98 1lpvA8 ALA 11 H 0.02 0.22 0.22 -0.55 8.40 8.31 1lpvA8 ALA 11 HA -0.03 0.20 0.57 -0.75 4.34 4.34 1lpvA8 ALA 11 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 1lpvA8 ARG 12 H 0.04 0.03 -0.06 -0.55 8.46 7.92 1lpvA8 ARG 12 HA 0.05 0.15 0.39 -0.75 4.34 4.17 1lpvA8 ARG 12 HB2 0.05 0.06 0.08 -0.04 1.90 2.05 1lpvA8 ARG 12 HB3 0.12 -0.19 -0.01 -0.04 1.80 1.68 1lpvA8 ARG 12 HG2 0.14 -0.24 -0.67 -0.04 1.67 0.86 1lpvA8 ARG 12 HG3 0.16 -0.06 -0.05 -0.04 1.67 1.69 1lpvA8 ARG 12 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 1lpvA8 ARG 12 HD3 0.03 0.19 -0.08 -0.04 3.22 3.32 1lpvA8 CYS 13 H 0.07 0.02 -0.33 -0.55 8.50 7.72 1lpvA8 CYS 13 HA -1.05 0.14 0.52 -0.75 4.58 3.44 1lpvA8 CYS 13 HB2 0.11 0.06 0.02 -0.04 2.97 3.12 1lpvA8 CYS 13 HB3 0.45 -0.14 0.00 -0.04 2.97 3.24 1lpvA8 ARG 14 H -0.09 0.21 -0.32 -0.55 8.46 7.71 1lpvA8 ARG 14 HA -0.12 0.10 0.58 -0.75 4.34 4.15 1lpvA8 ARG 14 HB2 -0.07 0.03 0.04 -0.04 1.90 1.86 1lpvA8 ARG 14 HB3 -0.06 0.10 0.15 -0.04 1.80 1.95 1lpvA8 ARG 14 HG2 -0.04 -0.00 0.06 -0.04 1.67 1.64 1lpvA8 ARG 14 HG3 -0.06 -0.15 0.23 -0.04 1.67 1.65 1lpvA8 ARG 14 HD2 -0.07 0.09 0.04 -0.04 3.22 3.24 1lpvA8 ARG 14 HD3 -0.09 -0.01 -0.71 -0.04 3.22 2.37 1lpvA8 ASN 15 H -0.14 0.28 -0.51 -0.55 8.53 7.62 1lpvA8 ASN 15 HA -0.16 0.06 0.28 -0.75 4.76 4.19 1lpvA8 ASN 15 HB2 0.02 0.12 -0.01 -0.04 2.88 2.96 1lpvA8 ASN 15 HB3 -0.30 -0.15 -0.12 -0.04 2.79 2.18 1lpvA8 ASN 15 HD21 -0.03 0.16 0.07 -0.04 7.03 7.18 1lpvA8 ASN 15 HD22 -0.09 -0.11 0.00 -0.04 7.74 7.50 1lpvA8 HIS 16 H -0.27 0.17 -0.58 -0.55 8.41 7.19 1lpvA8 HIS 16 HA -0.06 0.14 0.72 -0.75 4.63 4.67 1lpvA8 HIS 16 HB2 -0.74 0.04 0.02 -0.04 3.26 2.54 1lpvA8 HIS 16 HB3 0.11 0.01 0.05 -0.04 3.20 3.33 1lpvA8 HIS 16 HD2 -0.52 0.10 -0.03 -0.04 6.97 6.48 1lpvA8 HIS 16 HE1 0.14 -0.06 0.01 -0.04 7.75 7.80 1lpvA8 GLY 17 H -0.15 0.11 -0.13 -0.55 8.43 7.72 1lpvA8 GLY 17 HA2 -0.05 0.06 0.30 -0.51 4.01 3.81 1lpvA8 GLY 17 HA3 -0.01 0.18 0.94 -0.51 4.01 4.61 1lpvA8 LEU 18 H -0.15 0.12 0.23 -0.55 8.37 8.03 1lpvA8 LEU 18 HA 0.01 0.21 0.75 -0.75 4.35 4.57 1lpvA8 LEU 18 HB2 -0.22 0.23 0.01 -0.04 1.64 1.61 1lpvA8 LEU 18 HB3 -0.06 -0.27 -0.31 -0.04 1.64 0.97 1lpvA8 LEU 18 HG 0.35 -0.12 -0.01 -0.04 1.64 1.82 1lpvA8 LEU 18 HD13 0.07 0.02 -0.05 -0.04 0.93 0.92 1lpvA8 LEU 18 HD23 0.17 0.04 -0.10 -0.04 0.89 0.97 1lpvA8 LYS 19 H -0.01 0.23 -0.02 -0.55 8.42 8.06 1lpvA8 LYS 19 HA -0.05 0.05 0.70 -0.75 4.32 4.26 1lpvA8 LYS 19 HB2 -0.02 0.05 -0.33 -0.04 1.87 1.53 1lpvA8 LYS 19 HB3 -0.02 0.04 0.17 -0.04 1.79 1.93 1lpvA8 LYS 19 HG2 -0.02 0.04 0.00 -0.04 1.46 1.44 1lpvA8 LYS 19 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.35 1lpvA8 LYS 19 HD2 -0.04 -0.13 0.08 -0.04 1.69 1.55 1lpvA8 LYS 19 HD3 -0.04 0.23 0.05 -0.04 1.68 1.87 1lpvA8 LYS 19 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1lpvA8 LYS 19 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 1lpvA8 ILE 20 H -0.14 0.02 0.11 -0.55 8.25 7.70 1lpvA8 ILE 20 HA -0.07 0.35 0.84 -0.75 4.18 4.55 1lpvA8 ILE 20 HB -0.16 0.18 0.10 -0.04 1.89 1.97 1lpvA8 ILE 20 HG12 -0.35 -0.01 -0.38 -0.04 1.49 0.71 1lpvA8 ILE 20 HG13 -1.30 0.15 -0.08 -0.04 1.21 -0.06 1lpvA8 ILE 20 HG23 -0.16 -0.00 -0.05 -0.04 0.93 0.68 1lpvA8 ILE 20 HD13 -0.82 -0.05 0.07 -0.04 0.88 0.04 1lpvA8 THR 21 H -0.10 0.02 0.07 -0.55 8.28 7.72 1lpvA8 THR 21 HA -0.04 0.55 0.33 -0.75 4.39 4.47 1lpvA8 THR 21 HB -0.03 0.06 0.33 -0.04 4.32 4.64 1lpvA8 THR 21 HG23 -0.02 0.02 0.02 -0.04 1.22 1.21 1lpvA8 LEU 22 H -0.21 -0.09 -0.54 -0.55 8.37 6.99 1lpvA8 LEU 22 HA -0.03 -0.12 0.16 -0.75 4.35 3.60 1lpvA8 LEU 22 HB2 0.00 -0.13 -0.42 -0.04 1.64 1.05 1lpvA8 LEU 22 HB3 -0.02 0.23 -0.76 -0.04 1.64 1.06 1lpvA8 LEU 22 HG 0.02 0.11 0.01 -0.04 1.64 1.74 1lpvA8 LEU 22 HD13 0.08 -0.03 0.08 -0.04 0.93 1.02 1lpvA8 LEU 22 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 1lpvA8 LYS 23 H -0.01 0.13 -0.94 -0.55 8.42 7.05 1lpvA8 LYS 23 HA 0.03 0.04 0.42 -0.75 4.32 4.05 1lpvA8 LYS 23 HB2 0.02 0.05 0.06 -0.04 1.87 1.96 1lpvA8 LYS 23 HB3 0.03 0.02 -0.02 -0.04 1.79 1.78 1lpvA8 LYS 23 HG2 0.00 0.16 -0.08 -0.04 1.46 1.50 1lpvA8 LYS 23 HG3 0.01 0.02 -0.01 -0.04 1.46 1.43 1lpvA8 LYS 23 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1lpvA8 LYS 23 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1lpvA8 LYS 23 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1lpvA8 LYS 23 HE3 0.01 0.02 -0.14 -0.04 2.99 2.84 1lpvA8 GLY 24 H 0.04 0.17 0.17 -0.55 8.43 8.26 1lpvA8 GLY 24 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 1lpvA8 GLY 24 HA3 0.09 0.06 0.34 -0.51 4.01 4.00 1lpvA8 HIS 25 H 0.06 0.10 -0.35 -0.55 8.41 7.68 1lpvA8 HIS 25 HA 0.12 0.31 0.69 -0.75 4.63 5.00 1lpvA8 HIS 25 HB2 0.06 0.18 -0.48 -0.04 3.26 2.99 1lpvA8 HIS 25 HB3 -0.00 -0.03 -0.07 -0.04 3.20 3.05 1lpvA8 HIS 25 HD2 0.19 0.18 -0.13 -0.04 6.97 7.16 1lpvA8 HIS 25 HE1 0.09 -0.14 -0.02 -0.04 7.75 7.63 1lpvA8 LYS 26 H 0.02 0.08 0.01 -0.55 8.42 7.98 1lpvA8 LYS 26 HA -0.21 0.01 0.37 -0.75 4.32 3.74 1lpvA8 LYS 26 HB2 -0.23 0.10 -0.24 -0.04 1.87 1.46 1lpvA8 LYS 26 HB3 -0.18 0.11 0.12 -0.04 1.79 1.81 1lpvA8 LYS 26 HG2 -0.05 -0.02 0.07 -0.04 1.46 1.43 1lpvA8 LYS 26 HG3 -0.04 -0.08 -0.07 -0.04 1.46 1.23 1lpvA8 LYS 26 HD2 -0.04 0.04 0.01 -0.04 1.69 1.65 1lpvA8 LYS 26 HD3 -0.08 0.03 -0.03 -0.04 1.68 1.56 1lpvA8 LYS 26 HE2 -0.09 -0.02 0.03 -0.04 2.99 2.87 1lpvA8 LYS 26 HE3 -0.05 0.04 0.02 -0.04 2.99 2.96 1lpvA8 ARG 27 H -0.35 0.18 0.32 -0.55 8.46 8.06 1lpvA8 ARG 27 HA -0.19 0.03 0.38 -0.75 4.34 3.80 1lpvA8 ARG 27 HB2 -0.26 -0.03 0.18 -0.04 1.90 1.75 1lpvA8 ARG 27 HB3 -0.58 0.08 0.03 -0.04 1.80 1.29 1lpvA8 ARG 27 HG2 0.04 0.01 -0.00 -0.04 1.67 1.68 1lpvA8 ARG 27 HG3 0.01 -0.00 0.12 -0.04 1.67 1.76 1lpvA8 ARG 27 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 1lpvA8 ARG 27 HD3 -0.07 -0.03 0.06 -0.04 3.22 3.14 1lpvA8 TYR 28 H -0.51 0.42 -1.13 -0.55 8.29 6.52 1lpvA8 TYR 28 HA -0.08 0.16 0.51 -0.75 4.56 4.39 1lpvA8 TYR 28 HB2 0.01 -0.18 -0.07 -0.04 3.06 2.78 1lpvA8 TYR 28 HB3 0.08 -0.00 0.11 -0.04 2.98 3.13 1lpvA8 TYR 28 HD2 0.02 0.16 -0.18 -0.04 7.15 7.11 1lpvA8 TYR 28 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1lpvA8 CYS 29 H -0.32 0.82 -0.49 -0.55 8.50 7.96 1lpvA8 CYS 29 HA 0.09 0.03 0.63 -0.75 4.58 4.58 1lpvA8 CYS 29 HB2 -0.46 -0.04 0.08 -0.04 2.97 2.51 1lpvA8 CYS 29 HB3 -0.16 0.06 0.15 -0.04 2.97 2.97 1lpvA8 LYS 30 H 0.19 0.24 0.14 -0.55 8.42 8.43 1lpvA8 LYS 30 HA -0.16 0.14 0.31 -0.75 4.32 3.85 1lpvA8 LYS 30 HB2 0.04 -0.01 0.16 -0.04 1.87 2.01 1lpvA8 LYS 30 HB3 -1.07 0.02 -0.04 -0.04 1.79 0.65 1lpvA8 LYS 30 HG2 -0.15 0.04 0.07 -0.04 1.46 1.38 1lpvA8 LYS 30 HG3 -0.06 0.04 0.04 -0.04 1.46 1.43 1lpvA8 LYS 30 HD2 -0.30 0.00 -0.01 -0.04 1.69 1.34 1lpvA8 LYS 30 HD3 -0.42 -0.02 0.03 -0.04 1.68 1.23 1lpvA8 LYS 30 HE2 -0.07 0.02 0.01 -0.04 2.99 2.91 1lpvA8 LYS 30 HE3 -0.10 0.01 0.00 -0.04 2.99 2.87 1lpvA8 PHE 31 H 0.29 -0.08 -0.79 -0.55 8.34 7.20 1lpvA8 PHE 31 HA -0.07 0.16 0.69 -0.75 4.62 4.66 1lpvA8 PHE 31 HB2 0.03 -0.17 -0.49 -0.04 3.15 2.47 1lpvA8 PHE 31 HB3 0.00 0.10 -0.03 -0.04 3.06 3.10 1lpvA8 PHE 31 HD2 -0.34 -0.09 -0.03 -0.04 7.28 6.78 1lpvA8 PHE 31 HE2 -0.47 0.03 -0.03 -0.04 7.38 6.87 1lpvA8 PHE 31 HZ -0.02 0.09 -0.08 -0.04 7.32 7.28 1lpvA8 ARG 32 H -0.07 1.07 -0.30 -0.55 8.46 8.60 1lpvA8 ARG 32 HA -0.21 -0.09 0.30 -0.75 4.34 3.58 1lpvA8 ARG 32 HB2 -0.50 -0.07 0.01 -0.04 1.90 1.31 1lpvA8 ARG 32 HB3 -0.21 0.13 0.18 -0.04 1.80 1.85 1lpvA8 ARG 32 HG2 -0.15 -0.09 -0.24 -0.04 1.67 1.15 1lpvA8 ARG 32 HG3 -0.23 -0.02 -0.12 -0.04 1.67 1.26 1lpvA8 ARG 32 HD2 -0.06 0.05 -0.10 -0.04 3.22 3.07 1lpvA8 ARG 32 HD3 -0.06 -0.04 -0.07 -0.04 3.22 3.01 1lpvA8 TYR 33 H -0.01 -0.09 -0.79 -0.55 8.29 6.86 1lpvA8 TYR 33 HA 0.01 0.21 0.81 -0.75 4.56 4.83 1lpvA8 TYR 33 HB2 -0.03 -0.03 -0.09 -0.04 3.06 2.86 1lpvA8 TYR 33 HB3 -0.01 -0.00 0.05 -0.04 2.98 2.97 1lpvA8 TYR 33 HD2 -0.02 0.00 -0.02 -0.04 7.15 7.07 1lpvA8 TYR 33 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 1lpvA8 CYS 34 H 0.07 -0.03 -0.13 -0.55 8.50 7.86 1lpvA8 CYS 34 HA 0.07 0.02 0.35 -0.75 4.58 4.27 1lpvA8 CYS 34 HB2 0.12 -0.02 0.21 -0.04 2.97 3.25 1lpvA8 CYS 34 HB3 0.21 0.08 0.06 -0.04 2.97 3.28 1lpvA8 THR 35 H 0.11 -0.05 0.24 -0.55 8.28 8.03 1lpvA8 THR 35 HA 0.08 0.22 0.75 -0.75 4.39 4.69 1lpvA8 THR 35 HB 0.05 -0.04 0.04 -0.04 4.32 4.34 1lpvA8 THR 35 HG23 0.06 0.06 0.03 -0.04 1.22 1.33 1lpvA8 CYS 36 H 0.16 -0.08 0.18 -0.55 8.50 8.22 1lpvA8 CYS 36 HA 0.08 0.14 0.40 -0.75 4.58 4.44 1lpvA8 CYS 36 HB2 0.07 0.09 0.18 -0.04 2.97 3.27 1lpvA8 CYS 36 HB3 0.24 0.08 0.20 -0.04 2.97 3.44 1lpvA8 GLU 37 H 0.03 0.21 0.21 -0.55 8.60 8.50 1lpvA8 GLU 37 HA 0.02 0.16 0.50 -0.75 4.29 4.22 1lpvA8 GLU 37 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 1lpvA8 GLU 37 HB3 0.01 0.03 0.18 -0.04 1.99 2.18 1lpvA8 GLU 37 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1lpvA8 GLU 37 HG3 -0.01 -0.06 -0.17 -0.04 2.34 2.06 1lpvA8 LYS 38 H 0.01 -0.01 -0.62 -0.55 8.42 7.24 1lpvA8 LYS 38 HA -0.02 0.22 0.68 -0.75 4.32 4.44 1lpvA8 LYS 38 HB2 -0.12 -0.05 0.01 -0.04 1.87 1.67 1lpvA8 LYS 38 HB3 -0.10 0.08 0.06 -0.04 1.79 1.79 1lpvA8 LYS 38 HG2 -0.04 -0.05 -0.22 -0.04 1.46 1.10 1lpvA8 LYS 38 HG3 -0.10 0.02 -0.01 -0.04 1.46 1.34 1lpvA8 LYS 38 HD2 -0.10 0.10 0.04 -0.04 1.69 1.69 1lpvA8 LYS 38 HD3 -0.05 0.01 0.01 -0.04 1.68 1.60 1lpvA8 LYS 38 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1lpvA8 LYS 38 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.83 1lpvA8 CYS 39 H 0.05 0.17 -0.26 -0.55 8.50 7.91 1lpvA8 CYS 39 HA 0.05 0.15 0.59 -0.75 4.58 4.61 1lpvA8 CYS 39 HB2 0.14 -0.05 -0.06 -0.04 2.97 2.96 1lpvA8 CYS 39 HB3 0.10 0.17 -0.22 -0.04 2.97 2.99 1lpvA8 ARG 40 H 0.04 0.30 -0.14 -0.55 8.46 8.11 1lpvA8 ARG 40 HA 0.03 0.12 0.41 -0.75 4.34 4.14 1lpvA8 ARG 40 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 1lpvA8 ARG 40 HB3 0.02 0.03 0.00 -0.04 1.80 1.81 1lpvA8 ARG 40 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.64 1lpvA8 ARG 40 HG3 0.05 0.37 0.00 -0.04 1.67 2.05 1lpvA8 ARG 40 HD2 0.03 -0.05 0.01 -0.04 3.22 3.18 1lpvA8 ARG 40 HD3 0.04 0.08 0.07 -0.04 3.22 3.38 1lpvA8 LEU 41 H 0.01 0.18 -0.37 -0.55 8.37 7.64 1lpvA8 LEU 41 HA 0.01 0.09 0.35 -0.75 4.35 4.05 1lpvA8 LEU 41 HB2 -0.00 -0.00 0.09 -0.04 1.64 1.68 1lpvA8 LEU 41 HB3 0.00 0.34 0.21 -0.04 1.64 2.15 1lpvA8 LEU 41 HG -0.01 -0.02 -0.10 -0.04 1.64 1.47 1lpvA8 LEU 41 HD13 -0.01 -0.01 -0.29 -0.04 0.93 0.57 1lpvA8 LEU 41 HD23 -0.02 0.05 0.08 -0.04 0.89 0.96 1lpvA8 THR 42 H 0.01 0.09 -0.81 -0.55 8.28 7.02 1lpvA8 THR 42 HA -0.00 0.07 0.37 -0.75 4.39 4.07 1lpvA8 THR 42 HB 0.01 0.09 0.14 -0.04 4.32 4.53 1lpvA8 THR 42 HG23 0.00 -0.05 -0.22 -0.04 1.22 0.91 1lpvA8 ALA 43 H 0.02 0.52 -0.04 -0.55 8.40 8.35 1lpvA8 ALA 43 HA 0.01 -0.12 0.34 -0.75 4.34 3.81 1lpvA8 ALA 43 HB3 0.02 0.07 0.08 -0.04 1.41 1.53 1lpvA8 ASP 44 H 0.01 0.10 -1.18 -0.55 8.40 6.77 1lpvA8 ASP 44 HA 0.01 0.14 0.52 -0.75 4.63 4.54 1lpvA8 ASP 44 HB2 0.01 0.24 0.13 -0.04 2.71 3.04 1lpvA8 ASP 44 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 1lpvA8 ARG 45 H 0.00 0.55 0.19 -0.55 8.46 8.65 1lpvA8 ARG 45 HA -0.00 -0.05 0.39 -0.75 4.34 3.92 1lpvA8 ARG 45 HB2 -0.00 0.10 0.29 -0.04 1.90 2.25 1lpvA8 ARG 45 HB3 -0.00 -0.09 0.02 -0.04 1.80 1.68 1lpvA8 ARG 45 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.68 1lpvA8 ARG 45 HG3 -0.01 -0.08 0.01 -0.04 1.67 1.55 1lpvA8 ARG 45 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1lpvA8 ARG 45 HD3 -0.00 0.08 0.11 -0.04 3.22 3.36 1lpvA8 GLN 46 H 0.00 0.32 -0.41 -0.55 8.47 7.84 1lpvA8 GLN 46 HA -0.00 0.14 0.82 -0.75 4.36 4.56 1lpvA8 GLN 46 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.09 1lpvA8 GLN 46 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.95 1lpvA8 GLN 46 HG2 -0.00 0.00 0.00 -0.04 2.40 2.36 1lpvA8 GLN 46 HG3 -0.00 0.06 -0.09 -0.04 2.39 2.32 1lpvA8 GLN 46 HE21 -0.01 0.04 -0.05 -0.04 6.97 6.91 1lpvA8 GLN 46 HE22 -0.00 -0.05 0.00 -0.04 7.69 7.60 1lpvA8 ARG 47 H 0.00 -0.04 0.10 -0.55 8.46 7.97 1lpvA8 ARG 47 HA 0.00 -0.08 0.46 -0.75 4.34 3.96 1lpvA8 ARG 47 HB2 0.00 -0.11 0.12 -0.04 1.90 1.87 1lpvA8 ARG 47 HB3 0.00 -0.08 0.32 -0.04 1.80 2.00 1lpvA8 ARG 47 HG2 0.01 -0.14 -0.06 -0.04 1.67 1.44 1lpvA8 ARG 47 HG3 0.01 0.13 -0.29 -0.04 1.67 1.47 1lpvA8 ARG 47 HD2 0.00 -0.10 -0.45 -0.04 3.22 2.64 1lpvA8 ARG 47 HD3 0.00 0.00 -0.13 -0.04 3.22 3.06 1lpvA8 VAL 48 H 0.00 0.07 0.19 -0.55 8.24 7.95 1lpvA8 VAL 48 HA 0.00 0.21 0.93 -0.75 4.13 4.52 1lpvA8 VAL 48 HB 0.00 -0.10 0.13 -0.04 2.12 2.12 1lpvA8 VAL 48 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1lpvA8 VAL 48 HG23 0.00 0.04 -0.24 -0.04 0.95 0.71 1lpvA8 MET 49 H 0.00 0.18 0.11 -0.55 8.47 8.22 1lpvA8 MET 49 HA 0.00 0.06 0.57 -0.75 4.52 4.40 1lpvA8 MET 49 HB2 0.01 -0.06 0.00 -0.04 2.15 2.06 1lpvA8 MET 49 HB3 0.01 0.07 0.03 -0.04 2.03 2.10 1lpvA8 MET 49 HG2 0.00 0.02 0.12 -0.04 2.63 2.73 1lpvA8 MET 49 HG3 0.00 -0.08 -0.24 -0.04 2.56 2.21 1lpvA8 MET 49 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1lpvA8 ALA 50 H 0.00 0.10 0.16 -0.55 8.40 8.13 1lpvA8 ALA 50 HA 0.00 0.23 0.82 -0.75 4.34 4.64 1lpvA8 ALA 50 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 1lpvA8 LEU 51 H 0.00 0.03 -0.04 -0.55 8.37 7.82 1lpvA8 LEU 51 HA 0.00 0.24 0.86 -0.75 4.35 4.70 1lpvA8 LEU 51 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 1lpvA8 LEU 51 HB3 0.00 0.03 0.20 -0.04 1.64 1.84 1lpvA8 LEU 51 HG 0.00 0.14 -0.27 -0.04 1.64 1.47 1lpvA8 LEU 51 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 1lpvA8 LEU 51 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1lpvA8 GLN 52 H 0.00 0.22 -0.29 -0.55 8.47 7.86 1lpvA8 GLN 52 HA 0.00 0.18 0.46 -0.75 4.36 4.25 1lpvA8 GLN 52 HB2 0.00 0.04 0.01 -0.04 2.15 2.16 1lpvA8 GLN 52 HB3 0.00 -0.01 -0.09 -0.04 2.02 1.89 1lpvA8 GLN 52 HG2 0.00 0.00 -0.00 -0.04 2.40 2.36 1lpvA8 GLN 52 HG3 0.00 0.03 -0.02 -0.04 2.39 2.36 1lpvA8 GLN 52 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1lpvA8 GLN 52 HE22 0.00 0.05 -0.04 -0.04 7.69 7.66