============================================================================= 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 -26.752 -4.822 -14.872 -99.200 -91.000 HIS 25 0.900 -28.227 6.575 -10.018 -99.200 -91.000 TYR 28 0.840 -33.881 10.420 -9.320 -99.200 -91.000 PHE 31 1.000 -28.625 -1.171 -14.347 -99.200 -91.000 TYR 33 0.840 -35.391 -1.201 -4.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpvA9 SER 1 HA 0.00 -0.05 0.16 -0.75 4.49 3.85 1lpvA9 SER 1 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 1lpvA9 SER 1 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.03 1lpvA9 ILE 2 H 0.00 0.22 0.12 -0.55 8.25 8.05 1lpvA9 ILE 2 HA -0.00 0.12 0.91 -0.75 4.18 4.46 1lpvA9 ILE 2 HB 0.00 -0.03 -0.02 -0.04 1.89 1.80 1lpvA9 ILE 2 HG12 0.01 0.06 0.10 -0.04 1.49 1.61 1lpvA9 ILE 2 HG13 0.00 -0.01 0.24 -0.04 1.21 1.40 1lpvA9 ILE 2 HG23 0.00 0.04 -0.13 -0.04 0.93 0.80 1lpvA9 ILE 2 HD13 0.00 0.03 0.03 -0.04 0.88 0.90 1lpvA9 SER 3 H -0.00 0.17 -0.00 -0.55 8.46 8.08 1lpvA9 SER 3 HA 0.00 0.23 0.87 -0.75 4.49 4.83 1lpvA9 SER 3 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.98 1lpvA9 SER 3 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 1lpvA9 PRO 4 HA -0.00 0.08 0.45 -0.51 4.44 4.46 1lpvA9 PRO 4 HB2 0.00 0.04 -0.02 -0.04 2.28 2.25 1lpvA9 PRO 4 HB3 0.00 0.01 0.04 -0.04 2.02 2.02 1lpvA9 PRO 4 HG2 0.00 0.07 0.01 -0.04 2.03 2.07 1lpvA9 PRO 4 HG3 0.00 0.06 -0.02 -0.04 2.03 2.03 1lpvA9 PRO 4 HD2 0.00 0.19 0.10 -0.04 3.68 3.93 1lpvA9 PRO 4 HD3 0.00 0.08 -0.42 -0.04 3.65 3.27 1lpvA9 ARG 5 H -0.00 0.13 -0.30 -0.55 8.46 7.74 1lpvA9 ARG 5 HA -0.00 0.11 0.57 -0.75 4.34 4.26 1lpvA9 ARG 5 HB2 -0.00 -0.07 -0.18 -0.04 1.90 1.61 1lpvA9 ARG 5 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.77 1lpvA9 ARG 5 HG2 -0.00 0.34 0.20 -0.04 1.67 2.17 1lpvA9 ARG 5 HG3 -0.00 -0.06 -0.06 -0.04 1.67 1.51 1lpvA9 ARG 5 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1lpvA9 ARG 5 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1lpvA9 THR 6 H -0.00 0.24 0.08 -0.55 8.28 8.05 1lpvA9 THR 6 HA -0.00 0.17 0.82 -0.75 4.39 4.62 1lpvA9 THR 6 HB -0.00 0.11 0.04 -0.04 4.32 4.43 1lpvA9 THR 6 HG23 0.00 0.03 -0.03 -0.04 1.22 1.19 1lpvA9 PRO 7 HA -0.01 0.13 0.43 -0.51 4.44 4.48 1lpvA9 PRO 7 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 1lpvA9 PRO 7 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1lpvA9 PRO 7 HG2 -0.01 0.06 -0.06 -0.04 2.03 1.98 1lpvA9 PRO 7 HG3 -0.01 0.04 0.01 -0.04 2.03 2.02 1lpvA9 PRO 7 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 1lpvA9 PRO 7 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 1lpvA9 PRO 8 HA -0.01 0.17 0.40 -0.51 4.44 4.48 1lpvA9 PRO 8 HB2 -0.02 -0.01 0.24 -0.04 2.28 2.46 1lpvA9 PRO 8 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1lpvA9 PRO 8 HG2 -0.02 0.00 0.03 -0.04 2.03 2.01 1lpvA9 PRO 8 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1lpvA9 PRO 8 HD2 -0.01 0.08 0.10 -0.04 3.68 3.81 1lpvA9 PRO 8 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 1lpvA9 ASN 9 H -0.02 0.83 -0.49 -0.55 8.53 8.30 1lpvA9 ASN 9 HA -0.06 -0.32 0.17 -0.75 4.76 3.79 1lpvA9 ASN 9 HB2 -0.05 -0.22 0.08 -0.04 2.88 2.64 1lpvA9 ASN 9 HB3 -0.04 0.38 -0.25 -0.04 2.79 2.84 1lpvA9 ASN 9 HD21 -0.02 0.08 -0.29 -0.04 7.03 6.75 1lpvA9 ASN 9 HD22 -0.02 0.03 -0.19 -0.04 7.74 7.51 1lpvA9 CYS 10 H -0.10 -0.15 0.08 -0.55 8.50 7.78 1lpvA9 CYS 10 HA 0.03 0.22 0.57 -0.75 4.58 4.65 1lpvA9 CYS 10 HB2 0.08 0.01 0.11 -0.04 2.97 3.13 1lpvA9 CYS 10 HB3 -0.05 -0.07 0.15 -0.04 2.97 2.95 1lpvA9 ALA 11 H 0.02 0.27 0.19 -0.55 8.40 8.34 1lpvA9 ALA 11 HA -0.02 0.16 0.54 -0.75 4.34 4.27 1lpvA9 ALA 11 HB3 -0.00 0.06 0.07 -0.04 1.41 1.51 1lpvA9 ARG 12 H 0.05 0.05 -0.08 -0.55 8.46 7.92 1lpvA9 ARG 12 HA 0.06 0.16 0.38 -0.75 4.34 4.18 1lpvA9 ARG 12 HB2 0.06 0.08 0.07 -0.04 1.90 2.07 1lpvA9 ARG 12 HB3 0.12 -0.19 -0.03 -0.04 1.80 1.66 1lpvA9 ARG 12 HG2 0.14 -0.26 -0.76 -0.04 1.67 0.74 1lpvA9 ARG 12 HG3 0.16 -0.06 -0.06 -0.04 1.67 1.67 1lpvA9 ARG 12 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1lpvA9 ARG 12 HD3 0.06 0.17 -0.11 -0.04 3.22 3.29 1lpvA9 CYS 13 H 0.08 0.04 -0.31 -0.55 8.50 7.76 1lpvA9 CYS 13 HA -1.05 0.14 0.50 -0.75 4.58 3.41 1lpvA9 CYS 13 HB2 0.09 0.05 0.03 -0.04 2.97 3.10 1lpvA9 CYS 13 HB3 0.43 -0.12 0.02 -0.04 2.97 3.25 1lpvA9 ARG 14 H -0.09 0.22 -0.36 -0.55 8.46 7.68 1lpvA9 ARG 14 HA -0.12 0.10 0.57 -0.75 4.34 4.14 1lpvA9 ARG 14 HB2 -0.06 0.02 0.02 -0.04 1.90 1.83 1lpvA9 ARG 14 HB3 -0.06 0.09 0.12 -0.04 1.80 1.92 1lpvA9 ARG 14 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 1lpvA9 ARG 14 HG3 -0.05 -0.13 0.21 -0.04 1.67 1.65 1lpvA9 ARG 14 HD2 -0.06 0.11 0.03 -0.04 3.22 3.26 1lpvA9 ARG 14 HD3 -0.08 -0.02 -0.73 -0.04 3.22 2.35 1lpvA9 ASN 15 H -0.12 0.31 -0.49 -0.55 8.53 7.68 1lpvA9 ASN 15 HA -0.14 0.06 0.27 -0.75 4.76 4.20 1lpvA9 ASN 15 HB2 0.04 0.13 -0.01 -0.04 2.88 2.99 1lpvA9 ASN 15 HB3 -0.22 -0.18 -0.13 -0.04 2.79 2.22 1lpvA9 ASN 15 HD21 -0.02 0.13 0.02 -0.04 7.03 7.12 1lpvA9 ASN 15 HD22 -0.07 -0.13 -0.03 -0.04 7.74 7.48 1lpvA9 HIS 16 H -0.23 0.15 -0.69 -0.55 8.41 7.10 1lpvA9 HIS 16 HA -0.06 0.13 0.71 -0.75 4.63 4.65 1lpvA9 HIS 16 HB2 -0.72 0.05 0.03 -0.04 3.26 2.58 1lpvA9 HIS 16 HB3 0.06 0.01 0.04 -0.04 3.20 3.28 1lpvA9 HIS 16 HD2 -0.52 0.09 -0.06 -0.04 6.97 6.44 1lpvA9 HIS 16 HE1 0.16 -0.05 0.02 -0.04 7.75 7.84 1lpvA9 GLY 17 H -0.13 0.07 -0.07 -0.55 8.43 7.76 1lpvA9 GLY 17 HA2 -0.05 0.05 0.30 -0.51 4.01 3.80 1lpvA9 GLY 17 HA3 -0.01 0.18 0.92 -0.51 4.01 4.59 1lpvA9 LEU 18 H -0.14 0.15 0.24 -0.55 8.37 8.07 1lpvA9 LEU 18 HA 0.01 0.19 0.66 -0.75 4.35 4.45 1lpvA9 LEU 18 HB2 -0.22 0.23 0.05 -0.04 1.64 1.66 1lpvA9 LEU 18 HB3 -0.07 -0.27 -0.28 -0.04 1.64 0.98 1lpvA9 LEU 18 HG 0.32 -0.11 -0.00 -0.04 1.64 1.81 1lpvA9 LEU 18 HD13 0.05 0.02 -0.05 -0.04 0.93 0.90 1lpvA9 LEU 18 HD23 0.17 0.04 -0.09 -0.04 0.89 0.97 1lpvA9 LYS 19 H -0.01 0.23 -0.02 -0.55 8.42 8.06 1lpvA9 LYS 19 HA -0.06 0.04 0.72 -0.75 4.32 4.27 1lpvA9 LYS 19 HB2 -0.02 0.05 0.03 -0.04 1.87 1.89 1lpvA9 LYS 19 HB3 -0.03 0.03 0.09 -0.04 1.79 1.84 1lpvA9 LYS 19 HG2 -0.03 0.10 -0.71 -0.04 1.46 0.78 1lpvA9 LYS 19 HG3 -0.02 0.03 -0.12 -0.04 1.46 1.30 1lpvA9 LYS 19 HD2 -0.04 -0.18 0.10 -0.04 1.69 1.53 1lpvA9 LYS 19 HD3 -0.04 0.08 0.04 -0.04 1.68 1.71 1lpvA9 LYS 19 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.84 1lpvA9 LYS 19 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.89 1lpvA9 ILE 20 H -0.14 0.04 0.09 -0.55 8.25 7.69 1lpvA9 ILE 20 HA -0.08 0.32 0.79 -0.75 4.18 4.46 1lpvA9 ILE 20 HB -0.17 0.18 0.10 -0.04 1.89 1.96 1lpvA9 ILE 20 HG12 -0.37 -0.03 -0.34 -0.04 1.49 0.71 1lpvA9 ILE 20 HG13 -1.40 0.15 -0.07 -0.04 1.21 -0.15 1lpvA9 ILE 20 HG23 -0.16 0.00 -0.04 -0.04 0.93 0.69 1lpvA9 ILE 20 HD13 -0.78 -0.04 0.06 -0.04 0.88 0.08 1lpvA9 THR 21 H -0.10 0.01 0.02 -0.55 8.28 7.66 1lpvA9 THR 21 HA -0.05 0.49 0.27 -0.75 4.39 4.35 1lpvA9 THR 21 HB -0.04 0.10 0.31 -0.04 4.32 4.65 1lpvA9 THR 21 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 1lpvA9 LEU 22 H -0.21 -0.13 -0.61 -0.55 8.37 6.87 1lpvA9 LEU 22 HA -0.04 -0.13 0.14 -0.75 4.35 3.57 1lpvA9 LEU 22 HB2 -0.01 -0.17 -0.64 -0.04 1.64 0.78 1lpvA9 LEU 22 HB3 -0.01 0.34 -0.51 -0.04 1.64 1.41 1lpvA9 LEU 22 HG 0.06 -0.15 0.13 -0.04 1.64 1.65 1lpvA9 LEU 22 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 1lpvA9 LEU 22 HD23 0.01 0.07 -0.01 -0.04 0.89 0.92 1lpvA9 LYS 23 H -0.02 0.17 -0.62 -0.55 8.42 7.40 1lpvA9 LYS 23 HA 0.01 0.11 0.55 -0.75 4.32 4.24 1lpvA9 LYS 23 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 1lpvA9 LYS 23 HB3 0.03 0.02 0.01 -0.04 1.79 1.80 1lpvA9 LYS 23 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 1lpvA9 LYS 23 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1lpvA9 LYS 23 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1lpvA9 LYS 23 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1lpvA9 LYS 23 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1lpvA9 LYS 23 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1lpvA9 GLY 24 H 0.00 0.23 0.12 -0.55 8.43 8.24 1lpvA9 GLY 24 HA2 -0.07 0.01 0.28 -0.51 4.01 3.73 1lpvA9 GLY 24 HA3 -0.02 0.06 0.34 -0.51 4.01 3.88 1lpvA9 HIS 25 H 0.04 0.10 -0.54 -0.55 8.41 7.46 1lpvA9 HIS 25 HA -0.05 0.28 0.62 -0.75 4.63 4.73 1lpvA9 HIS 25 HB2 0.03 0.14 -0.36 -0.04 3.26 3.04 1lpvA9 HIS 25 HB3 -0.02 -0.03 -0.10 -0.04 3.20 3.00 1lpvA9 HIS 25 HD2 0.17 0.17 -0.15 -0.04 6.97 7.12 1lpvA9 HIS 25 HE1 0.09 -0.15 -0.03 -0.04 7.75 7.61 1lpvA9 LYS 26 H 0.06 0.06 -0.01 -0.55 8.42 7.97 1lpvA9 LYS 26 HA -0.17 0.01 0.35 -0.75 4.32 3.75 1lpvA9 LYS 26 HB2 -0.17 0.06 -0.50 -0.04 1.87 1.21 1lpvA9 LYS 26 HB3 -0.16 0.09 0.14 -0.04 1.79 1.82 1lpvA9 LYS 26 HG2 -0.06 0.09 0.01 -0.04 1.46 1.46 1lpvA9 LYS 26 HG3 -0.02 -0.11 0.04 -0.04 1.46 1.33 1lpvA9 LYS 26 HD2 -0.07 -0.04 -0.12 -0.04 1.69 1.42 1lpvA9 LYS 26 HD3 -0.05 0.11 -0.04 -0.04 1.68 1.66 1lpvA9 LYS 26 HE2 0.00 -0.09 -0.02 -0.04 2.99 2.85 1lpvA9 LYS 26 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 1lpvA9 ARG 27 H -0.26 0.19 0.29 -0.55 8.46 8.14 1lpvA9 ARG 27 HA -0.16 0.03 0.38 -0.75 4.34 3.84 1lpvA9 ARG 27 HB2 -0.27 0.08 0.08 -0.04 1.90 1.75 1lpvA9 ARG 27 HB3 0.00 0.00 0.09 -0.04 1.80 1.85 1lpvA9 ARG 27 HG2 -0.14 -0.08 0.14 -0.04 1.67 1.56 1lpvA9 ARG 27 HG3 -0.17 0.03 0.08 -0.04 1.67 1.57 1lpvA9 ARG 27 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 1lpvA9 ARG 27 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1lpvA9 TYR 28 H -0.31 0.54 -0.92 -0.55 8.29 7.05 1lpvA9 TYR 28 HA -0.09 0.13 0.43 -0.75 4.56 4.28 1lpvA9 TYR 28 HB2 -0.03 -0.18 -0.07 -0.04 3.06 2.73 1lpvA9 TYR 28 HB3 0.09 -0.03 0.11 -0.04 2.98 3.11 1lpvA9 TYR 28 HD2 0.00 -0.01 -0.27 -0.04 7.15 6.83 1lpvA9 TYR 28 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.79 1lpvA9 CYS 29 H -0.30 0.75 -0.64 -0.55 8.50 7.75 1lpvA9 CYS 29 HA 0.09 -0.00 0.60 -0.75 4.58 4.51 1lpvA9 CYS 29 HB2 -0.42 0.04 0.08 -0.04 2.97 2.63 1lpvA9 CYS 29 HB3 -0.15 0.02 0.13 -0.04 2.97 2.93 1lpvA9 LYS 30 H 0.20 0.20 0.15 -0.55 8.42 8.41 1lpvA9 LYS 30 HA -0.19 0.16 0.34 -0.75 4.32 3.88 1lpvA9 LYS 30 HB2 0.02 -0.04 0.16 -0.04 1.87 1.96 1lpvA9 LYS 30 HB3 -1.07 0.02 -0.02 -0.04 1.79 0.68 1lpvA9 LYS 30 HG2 -0.19 0.04 0.08 -0.04 1.46 1.35 1lpvA9 LYS 30 HG3 -0.06 0.04 0.04 -0.04 1.46 1.44 1lpvA9 LYS 30 HD2 -0.24 -0.02 0.00 -0.04 1.69 1.39 1lpvA9 LYS 30 HD3 -0.22 0.01 0.02 -0.04 1.68 1.46 1lpvA9 LYS 30 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1lpvA9 LYS 30 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 1lpvA9 PHE 31 H 0.26 -0.08 -0.72 -0.55 8.34 7.25 1lpvA9 PHE 31 HA -0.07 0.18 0.72 -0.75 4.62 4.70 1lpvA9 PHE 31 HB2 0.02 -0.16 -0.50 -0.04 3.15 2.47 1lpvA9 PHE 31 HB3 0.01 0.09 -0.02 -0.04 3.06 3.09 1lpvA9 PHE 31 HD2 -0.36 -0.10 -0.03 -0.04 7.28 6.76 1lpvA9 PHE 31 HE2 -0.59 0.03 -0.02 -0.04 7.38 6.75 1lpvA9 PHE 31 HZ -0.06 0.08 -0.06 -0.04 7.32 7.24 1lpvA9 ARG 32 H -0.08 0.75 -0.36 -0.55 8.46 8.22 1lpvA9 ARG 32 HA -0.19 -0.07 0.28 -0.75 4.34 3.61 1lpvA9 ARG 32 HB2 -0.45 -0.05 0.02 -0.04 1.90 1.39 1lpvA9 ARG 32 HB3 -0.22 0.28 0.19 -0.04 1.80 2.01 1lpvA9 ARG 32 HG2 -0.99 0.03 -0.49 -0.04 1.67 0.18 1lpvA9 ARG 32 HG3 -0.28 0.03 -0.05 -0.04 1.67 1.33 1lpvA9 ARG 32 HD2 -0.13 0.29 -0.06 -0.04 3.22 3.28 1lpvA9 ARG 32 HD3 -0.02 -0.24 -0.17 -0.04 3.22 2.75 1lpvA9 TYR 33 H -0.01 -0.10 -0.83 -0.55 8.29 6.80 1lpvA9 TYR 33 HA 0.02 0.21 0.76 -0.75 4.56 4.80 1lpvA9 TYR 33 HB2 -0.02 -0.05 -0.11 -0.04 3.06 2.84 1lpvA9 TYR 33 HB3 -0.00 0.00 0.07 -0.04 2.98 3.01 1lpvA9 TYR 33 HD2 -0.00 0.00 0.03 -0.04 7.15 7.14 1lpvA9 TYR 33 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.78 1lpvA9 CYS 34 H 0.10 0.05 -0.14 -0.55 8.50 7.95 1lpvA9 CYS 34 HA 0.07 0.03 0.35 -0.75 4.58 4.28 1lpvA9 CYS 34 HB2 0.14 -0.02 0.22 -0.04 2.97 3.27 1lpvA9 CYS 34 HB3 0.23 0.07 0.06 -0.04 2.97 3.29 1lpvA9 THR 35 H 0.12 -0.02 0.22 -0.55 8.28 8.05 1lpvA9 THR 35 HA 0.09 0.22 0.78 -0.75 4.39 4.73 1lpvA9 THR 35 HB 0.05 0.00 0.16 -0.04 4.32 4.49 1lpvA9 THR 35 HG23 0.06 0.07 -0.14 -0.04 1.22 1.17 1lpvA9 CYS 36 H 0.17 -0.06 0.15 -0.55 8.50 8.21 1lpvA9 CYS 36 HA 0.08 0.16 0.38 -0.75 4.58 4.45 1lpvA9 CYS 36 HB2 0.07 0.05 0.22 -0.04 2.97 3.26 1lpvA9 CYS 36 HB3 0.24 0.08 0.19 -0.04 2.97 3.44 1lpvA9 GLU 37 H 0.02 0.21 0.19 -0.55 8.60 8.47 1lpvA9 GLU 37 HA 0.02 0.22 0.64 -0.75 4.29 4.41 1lpvA9 GLU 37 HB2 0.00 0.07 0.15 -0.04 2.09 2.28 1lpvA9 GLU 37 HB3 0.01 0.04 0.13 -0.04 1.99 2.13 1lpvA9 GLU 37 HG2 -0.01 -0.11 0.08 -0.04 2.34 2.26 1lpvA9 GLU 37 HG3 -0.02 0.04 -0.25 -0.04 2.34 2.08 1lpvA9 LYS 38 H -0.01 0.01 -0.22 -0.55 8.42 7.65 1lpvA9 LYS 38 HA -0.02 0.25 0.75 -0.75 4.32 4.54 1lpvA9 LYS 38 HB2 -0.11 -0.05 0.07 -0.04 1.87 1.74 1lpvA9 LYS 38 HB3 -0.12 0.00 -0.02 -0.04 1.79 1.61 1lpvA9 LYS 38 HG2 -0.09 0.04 0.06 -0.04 1.46 1.43 1lpvA9 LYS 38 HG3 -0.05 0.03 0.07 -0.04 1.46 1.47 1lpvA9 LYS 38 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.50 1lpvA9 LYS 38 HD3 -0.13 0.09 0.05 -0.04 1.68 1.65 1lpvA9 LYS 38 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1lpvA9 LYS 38 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 1lpvA9 CYS 39 H 0.05 -0.04 -0.28 -0.55 8.50 7.68 1lpvA9 CYS 39 HA 0.06 0.18 0.56 -0.75 4.58 4.62 1lpvA9 CYS 39 HB2 0.15 -0.13 -0.07 -0.04 2.97 2.87 1lpvA9 CYS 39 HB3 0.12 0.21 -0.21 -0.04 2.97 3.04 1lpvA9 ARG 40 H 0.05 0.23 -0.21 -0.55 8.46 7.98 1lpvA9 ARG 40 HA 0.04 0.12 0.38 -0.75 4.34 4.12 1lpvA9 ARG 40 HB2 0.04 0.18 0.16 -0.04 1.90 2.23 1lpvA9 ARG 40 HB3 0.03 0.02 -0.06 -0.04 1.80 1.75 1lpvA9 ARG 40 HG2 0.04 -0.01 0.03 -0.04 1.67 1.68 1lpvA9 ARG 40 HG3 0.05 -0.02 0.00 -0.04 1.67 1.66 1lpvA9 ARG 40 HD2 0.04 0.00 0.09 -0.04 3.22 3.32 1lpvA9 ARG 40 HD3 0.04 0.08 0.05 -0.04 3.22 3.35 1lpvA9 LEU 41 H 0.02 0.03 -0.61 -0.55 8.37 7.26 1lpvA9 LEU 41 HA 0.01 0.07 0.30 -0.75 4.35 3.97 1lpvA9 LEU 41 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 1lpvA9 LEU 41 HB3 -0.00 -0.07 0.13 -0.04 1.64 1.66 1lpvA9 LEU 41 HG -0.01 0.03 -0.33 -0.04 1.64 1.29 1lpvA9 LEU 41 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1lpvA9 LEU 41 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 1lpvA9 THR 42 H 0.01 0.10 -0.83 -0.55 8.28 7.01 1lpvA9 THR 42 HA 0.00 0.06 0.36 -0.75 4.39 4.06 1lpvA9 THR 42 HB 0.02 0.15 0.18 -0.04 4.32 4.63 1lpvA9 THR 42 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.98 1lpvA9 ALA 43 H 0.03 0.48 -0.01 -0.55 8.40 8.36 1lpvA9 ALA 43 HA 0.02 0.01 0.29 -0.75 4.34 3.91 1lpvA9 ALA 43 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 1lpvA9 ASP 44 H 0.02 0.40 -0.76 -0.55 8.40 7.50 1lpvA9 ASP 44 HA 0.01 -0.02 0.36 -0.75 4.63 4.23 1lpvA9 ASP 44 HB2 0.01 0.17 0.08 -0.04 2.71 2.93 1lpvA9 ASP 44 HB3 0.01 0.18 0.09 -0.04 2.70 2.94 1lpvA9 ARG 45 H 0.01 0.51 -0.14 -0.55 8.46 8.29 1lpvA9 ARG 45 HA 0.00 -0.05 0.44 -0.75 4.34 3.98 1lpvA9 ARG 45 HB2 0.00 0.12 0.27 -0.04 1.90 2.25 1lpvA9 ARG 45 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 1lpvA9 ARG 45 HG2 0.00 -0.02 0.15 -0.04 1.67 1.76 1lpvA9 ARG 45 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.65 1lpvA9 ARG 45 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 1lpvA9 ARG 45 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 1lpvA9 GLN 46 H 0.01 0.39 -0.61 -0.55 8.47 7.72 1lpvA9 GLN 46 HA 0.00 0.13 0.84 -0.75 4.36 4.58 1lpvA9 GLN 46 HB2 0.01 -0.06 -0.06 -0.04 2.15 1.99 1lpvA9 GLN 46 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 1lpvA9 GLN 46 HG2 0.01 0.00 0.14 -0.04 2.40 2.51 1lpvA9 GLN 46 HG3 0.01 -0.04 0.20 -0.04 2.39 2.52 1lpvA9 GLN 46 HE21 0.00 -0.06 0.08 -0.04 6.97 6.95 1lpvA9 GLN 46 HE22 0.00 0.05 0.07 -0.04 7.69 7.78 1lpvA9 ARG 47 H 0.01 0.34 -0.32 -0.55 8.46 7.94 1lpvA9 ARG 47 HA 0.01 0.12 0.64 -0.75 4.34 4.36 1lpvA9 ARG 47 HB2 0.01 0.27 0.24 -0.04 1.90 2.38 1lpvA9 ARG 47 HB3 0.01 -0.10 0.27 -0.04 1.80 1.94 1lpvA9 ARG 47 HG2 0.01 0.00 0.04 -0.04 1.67 1.68 1lpvA9 ARG 47 HG3 0.01 0.03 -0.03 -0.04 1.67 1.64 1lpvA9 ARG 47 HD2 0.01 -0.02 0.06 -0.04 3.22 3.23 1lpvA9 ARG 47 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 1lpvA9 VAL 48 H 0.01 0.46 -0.21 -0.55 8.24 7.94 1lpvA9 VAL 48 HA 0.00 0.11 0.88 -0.75 4.13 4.37 1lpvA9 VAL 48 HB 0.00 0.01 0.07 -0.04 2.12 2.16 1lpvA9 VAL 48 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 1lpvA9 VAL 48 HG23 0.00 0.01 0.04 -0.04 0.95 0.97 1lpvA9 MET 49 H 0.00 0.11 0.19 -0.55 8.47 8.22 1lpvA9 MET 49 HA 0.00 0.23 0.84 -0.75 4.52 4.84 1lpvA9 MET 49 HB2 0.00 0.00 -0.10 -0.04 2.15 2.01 1lpvA9 MET 49 HB3 0.00 -0.02 0.02 -0.04 2.03 1.99 1lpvA9 MET 49 HG2 0.00 -0.00 0.14 -0.04 2.63 2.73 1lpvA9 MET 49 HG3 0.01 0.06 -0.03 -0.04 2.56 2.56 1lpvA9 MET 49 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 1lpvA9 ALA 50 H 0.00 0.10 0.14 -0.55 8.40 8.09 1lpvA9 ALA 50 HA 0.00 0.17 0.73 -0.75 4.34 4.49 1lpvA9 ALA 50 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1lpvA9 LEU 51 H 0.00 0.26 0.17 -0.55 8.37 8.25 1lpvA9 LEU 51 HA 0.00 0.08 0.59 -0.75 4.35 4.27 1lpvA9 LEU 51 HB2 0.00 0.06 0.02 -0.04 1.64 1.67 1lpvA9 LEU 51 HB3 0.00 0.10 -0.30 -0.04 1.64 1.41 1lpvA9 LEU 51 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 1lpvA9 LEU 51 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 1lpvA9 LEU 51 HD23 0.00 0.01 -0.20 -0.04 0.89 0.65 1lpvA9 GLN 52 H 0.00 0.16 0.05 -0.55 8.47 8.13 1lpvA9 GLN 52 HA 0.00 0.25 0.74 -0.75 4.36 4.60 1lpvA9 GLN 52 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.07 1lpvA9 GLN 52 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1lpvA9 GLN 52 HG2 0.00 0.00 0.02 -0.04 2.40 2.39 1lpvA9 GLN 52 HG3 0.00 0.07 0.01 -0.04 2.39 2.43 1lpvA9 GLN 52 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1lpvA9 GLN 52 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62