============================================================================= 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 -26.748 -4.774 -14.890 -99.200 -91.000 HIS 25 0.900 -28.221 6.475 -10.018 -99.200 -91.000 TYR 28 0.840 -34.008 10.332 -9.401 -99.200 -91.000 PHE 31 1.000 -28.636 -1.150 -14.296 -99.200 -91.000 TYR 33 0.840 -35.910 -0.763 -5.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpvA3 SER 1 HA -0.00 -0.01 0.20 -0.75 4.49 3.92 1lpvA3 SER 1 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1lpvA3 SER 1 HB3 -0.01 -0.11 0.08 -0.04 3.93 3.85 1lpvA3 ILE 2 H -0.01 0.16 -0.01 -0.55 8.25 7.85 1lpvA3 ILE 2 HA -0.01 0.08 0.44 -0.75 4.18 3.94 1lpvA3 ILE 2 HB -0.01 -0.02 0.08 -0.04 1.89 1.89 1lpvA3 ILE 2 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 1lpvA3 ILE 2 HG13 -0.01 0.05 -0.06 -0.04 1.21 1.15 1lpvA3 ILE 2 HG23 -0.01 0.01 0.07 -0.04 0.93 0.95 1lpvA3 ILE 2 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 1lpvA3 SER 3 H -0.01 0.35 -0.19 -0.55 8.46 8.07 1lpvA3 SER 3 HA -0.01 0.12 0.51 -0.75 4.49 4.35 1lpvA3 SER 3 HB2 -0.01 -0.03 -0.39 -0.04 3.95 3.48 1lpvA3 SER 3 HB3 -0.00 -0.00 -0.05 -0.04 3.93 3.83 1lpvA3 PRO 4 HA -0.00 0.12 0.48 -0.51 4.44 4.53 1lpvA3 PRO 4 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 1lpvA3 PRO 4 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1lpvA3 PRO 4 HG2 -0.00 0.05 0.11 -0.04 2.03 2.15 1lpvA3 PRO 4 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 1lpvA3 PRO 4 HD2 -0.00 0.10 0.01 -0.04 3.68 3.75 1lpvA3 PRO 4 HD3 -0.00 0.14 0.07 -0.04 3.65 3.81 1lpvA3 ARG 5 H -0.01 0.16 -0.06 -0.55 8.46 8.01 1lpvA3 ARG 5 HA -0.01 0.17 0.73 -0.75 4.34 4.48 1lpvA3 ARG 5 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.97 1lpvA3 ARG 5 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.76 1lpvA3 ARG 5 HG2 -0.01 0.15 0.08 -0.04 1.67 1.86 1lpvA3 ARG 5 HG3 -0.01 -0.01 -0.21 -0.04 1.67 1.40 1lpvA3 ARG 5 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.06 1lpvA3 ARG 5 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.13 1lpvA3 THR 6 H -0.01 0.23 -0.62 -0.55 8.28 7.33 1lpvA3 THR 6 HA -0.01 0.15 0.69 -0.75 4.39 4.47 1lpvA3 THR 6 HB -0.01 0.07 -0.16 -0.04 4.32 4.18 1lpvA3 THR 6 HG23 -0.01 0.08 -0.22 -0.04 1.22 1.03 1lpvA3 PRO 7 HA -0.01 0.15 0.45 -0.51 4.44 4.52 1lpvA3 PRO 7 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.20 1lpvA3 PRO 7 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1lpvA3 PRO 7 HG2 -0.02 -0.03 0.11 -0.04 2.03 2.05 1lpvA3 PRO 7 HG3 -0.02 0.02 0.06 -0.04 2.03 2.06 1lpvA3 PRO 7 HD2 -0.01 0.07 0.15 -0.04 3.68 3.84 1lpvA3 PRO 7 HD3 -0.01 0.15 0.13 -0.04 3.65 3.88 1lpvA3 PRO 8 HA -0.02 0.05 0.47 -0.51 4.44 4.43 1lpvA3 PRO 8 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.24 1lpvA3 PRO 8 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1lpvA3 PRO 8 HG2 -0.01 -0.05 0.12 -0.04 2.03 2.06 1lpvA3 PRO 8 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 1lpvA3 PRO 8 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 1lpvA3 PRO 8 HD3 -0.01 0.49 0.38 -0.04 3.65 4.48 1lpvA3 ASN 9 H -0.03 0.18 0.14 -0.55 8.53 8.27 1lpvA3 ASN 9 HA -0.07 -0.26 0.20 -0.75 4.76 3.88 1lpvA3 ASN 9 HB2 -0.07 -0.37 0.17 -0.04 2.88 2.57 1lpvA3 ASN 9 HB3 -0.04 0.17 0.13 -0.04 2.79 3.01 1lpvA3 ASN 9 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.95 1lpvA3 ASN 9 HD22 -0.03 0.06 0.08 -0.04 7.74 7.81 1lpvA3 CYS 10 H -0.12 -0.24 0.11 -0.55 8.50 7.71 1lpvA3 CYS 10 HA 0.04 0.20 0.43 -0.75 4.58 4.49 1lpvA3 CYS 10 HB2 0.09 0.03 0.15 -0.04 2.97 3.19 1lpvA3 CYS 10 HB3 -0.05 -0.08 0.11 -0.04 2.97 2.91 1lpvA3 ALA 11 H 0.03 0.22 0.19 -0.55 8.40 8.29 1lpvA3 ALA 11 HA -0.02 0.21 0.59 -0.75 4.34 4.36 1lpvA3 ALA 11 HB3 0.00 0.07 0.05 -0.04 1.41 1.49 1lpvA3 ARG 12 H 0.05 0.11 0.03 -0.55 8.46 8.10 1lpvA3 ARG 12 HA 0.06 0.11 0.33 -0.75 4.34 4.09 1lpvA3 ARG 12 HB2 0.07 0.10 0.09 -0.04 1.90 2.11 1lpvA3 ARG 12 HB3 0.12 -0.18 -0.02 -0.04 1.80 1.68 1lpvA3 ARG 12 HG2 0.14 -0.25 -0.85 -0.04 1.67 0.67 1lpvA3 ARG 12 HG3 0.18 -0.08 -0.11 -0.04 1.67 1.62 1lpvA3 ARG 12 HD2 0.05 -0.06 -0.03 -0.04 3.22 3.13 1lpvA3 ARG 12 HD3 0.04 0.25 -0.13 -0.04 3.22 3.33 1lpvA3 CYS 13 H 0.05 0.04 -0.44 -0.55 8.50 7.60 1lpvA3 CYS 13 HA -1.47 0.13 0.51 -0.75 4.58 3.00 1lpvA3 CYS 13 HB2 0.05 0.05 0.03 -0.04 2.97 3.06 1lpvA3 CYS 13 HB3 0.41 -0.15 0.00 -0.04 2.97 3.20 1lpvA3 ARG 14 H -0.09 0.11 -0.51 -0.55 8.46 7.41 1lpvA3 ARG 14 HA -0.10 0.21 0.52 -0.75 4.34 4.21 1lpvA3 ARG 14 HB2 -0.05 0.05 0.12 -0.04 1.90 1.97 1lpvA3 ARG 14 HB3 -0.05 -0.04 0.39 -0.04 1.80 2.06 1lpvA3 ARG 14 HG2 -0.06 -0.01 -0.52 -0.04 1.67 1.04 1lpvA3 ARG 14 HG3 -0.04 0.01 -0.05 -0.04 1.67 1.55 1lpvA3 ARG 14 HD2 -0.03 -0.30 0.16 -0.04 3.22 3.01 1lpvA3 ARG 14 HD3 -0.05 -0.08 0.00 -0.04 3.22 3.04 1lpvA3 ASN 15 H -0.11 0.41 -0.37 -0.55 8.53 7.91 1lpvA3 ASN 15 HA -0.12 0.07 0.30 -0.75 4.76 4.26 1lpvA3 ASN 15 HB2 0.06 0.12 0.01 -0.04 2.88 3.03 1lpvA3 ASN 15 HB3 -0.21 -0.14 -0.11 -0.04 2.79 2.28 1lpvA3 ASN 15 HD21 0.00 0.24 0.12 -0.04 7.03 7.35 1lpvA3 ASN 15 HD22 0.00 -0.11 -0.18 -0.04 7.74 7.41 1lpvA3 HIS 16 H -0.16 0.17 -0.46 -0.55 8.41 7.42 1lpvA3 HIS 16 HA -0.05 0.14 0.67 -0.75 4.63 4.63 1lpvA3 HIS 16 HB2 -0.60 0.04 0.03 -0.04 3.26 2.69 1lpvA3 HIS 16 HB3 0.10 0.02 0.06 -0.04 3.20 3.34 1lpvA3 HIS 16 HD2 -0.48 0.07 -0.02 -0.04 6.97 6.50 1lpvA3 HIS 16 HE1 0.17 -0.05 0.02 -0.04 7.75 7.85 1lpvA3 GLY 17 H -0.10 0.16 -0.27 -0.55 8.43 7.67 1lpvA3 GLY 17 HA2 -0.04 0.06 0.28 -0.51 4.01 3.80 1lpvA3 GLY 17 HA3 -0.00 0.17 0.88 -0.51 4.01 4.55 1lpvA3 LEU 18 H -0.12 0.26 0.21 -0.55 8.37 8.17 1lpvA3 LEU 18 HA 0.01 0.18 0.70 -0.75 4.35 4.49 1lpvA3 LEU 18 HB2 -0.20 0.20 0.07 -0.04 1.64 1.66 1lpvA3 LEU 18 HB3 -0.06 -0.25 -0.24 -0.04 1.64 1.04 1lpvA3 LEU 18 HG 0.32 -0.13 -0.00 -0.04 1.64 1.79 1lpvA3 LEU 18 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 1lpvA3 LEU 18 HD23 0.17 0.05 -0.07 -0.04 0.89 0.99 1lpvA3 LYS 19 H -0.01 0.22 -0.02 -0.55 8.42 8.06 1lpvA3 LYS 19 HA -0.06 0.06 0.73 -0.75 4.32 4.30 1lpvA3 LYS 19 HB2 -0.02 0.04 0.09 -0.04 1.87 1.95 1lpvA3 LYS 19 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1lpvA3 LYS 19 HG2 -0.03 -0.02 -0.96 -0.04 1.46 0.41 1lpvA3 LYS 19 HG3 -0.02 0.03 -0.14 -0.04 1.46 1.29 1lpvA3 LYS 19 HD2 -0.04 -0.19 0.15 -0.04 1.69 1.56 1lpvA3 LYS 19 HD3 -0.04 0.19 0.06 -0.04 1.68 1.85 1lpvA3 LYS 19 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1lpvA3 LYS 19 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 1lpvA3 ILE 20 H -0.15 0.06 0.08 -0.55 8.25 7.69 1lpvA3 ILE 20 HA -0.10 0.33 0.80 -0.75 4.18 4.45 1lpvA3 ILE 20 HB -0.20 0.18 0.10 -0.04 1.89 1.92 1lpvA3 ILE 20 HG12 -0.42 -0.00 -0.36 -0.04 1.49 0.67 1lpvA3 ILE 20 HG13 -1.46 0.14 -0.07 -0.04 1.21 -0.22 1lpvA3 ILE 20 HG23 -0.16 0.00 -0.05 -0.04 0.93 0.68 1lpvA3 ILE 20 HD13 -0.79 -0.04 0.07 -0.04 0.88 0.08 1lpvA3 THR 21 H -0.11 0.00 -0.01 -0.55 8.28 7.61 1lpvA3 THR 21 HA -0.06 0.13 0.10 -0.75 4.39 3.81 1lpvA3 THR 21 HB -0.07 0.09 0.28 -0.04 4.32 4.59 1lpvA3 THR 21 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.14 1lpvA3 LEU 22 H -0.23 -0.18 -0.54 -0.55 8.37 6.87 1lpvA3 LEU 22 HA -0.05 -0.18 0.19 -0.75 4.35 3.55 1lpvA3 LEU 22 HB2 -0.01 -0.22 -0.30 -0.04 1.64 1.06 1lpvA3 LEU 22 HB3 -0.02 0.66 -0.28 -0.04 1.64 1.96 1lpvA3 LEU 22 HG 0.08 -0.18 0.21 -0.04 1.64 1.71 1lpvA3 LEU 22 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 1lpvA3 LEU 22 HD23 0.02 0.06 0.04 -0.04 0.89 0.97 1lpvA3 LYS 23 H -0.07 0.12 -0.83 -0.55 8.42 7.08 1lpvA3 LYS 23 HA -0.02 0.09 0.51 -0.75 4.32 4.15 1lpvA3 LYS 23 HB2 -0.05 0.04 0.00 -0.04 1.87 1.82 1lpvA3 LYS 23 HB3 -0.05 0.01 0.07 -0.04 1.79 1.77 1lpvA3 LYS 23 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1lpvA3 LYS 23 HG3 -0.03 0.01 0.02 -0.04 1.46 1.43 1lpvA3 LYS 23 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.63 1lpvA3 LYS 23 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1lpvA3 LYS 23 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1lpvA3 LYS 23 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1lpvA3 GLY 24 H -0.01 0.22 0.15 -0.55 8.43 8.24 1lpvA3 GLY 24 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 1lpvA3 GLY 24 HA3 -0.11 0.06 0.36 -0.51 4.01 3.81 1lpvA3 HIS 25 H 0.08 0.12 -0.31 -0.55 8.41 7.75 1lpvA3 HIS 25 HA -0.07 0.29 0.71 -0.75 4.63 4.81 1lpvA3 HIS 25 HB2 -0.03 0.18 -0.47 -0.04 3.26 2.91 1lpvA3 HIS 25 HB3 0.00 0.00 -0.07 -0.04 3.20 3.09 1lpvA3 HIS 25 HD2 0.10 0.19 -0.15 -0.04 6.97 7.06 1lpvA3 HIS 25 HE1 0.09 -0.15 -0.02 -0.04 7.75 7.63 1lpvA3 LYS 26 H 0.13 0.10 0.04 -0.55 8.42 8.14 1lpvA3 LYS 26 HA -0.10 0.01 0.40 -0.75 4.32 3.87 1lpvA3 LYS 26 HB2 0.02 0.08 -0.32 -0.04 1.87 1.61 1lpvA3 LYS 26 HB3 -0.03 0.10 0.16 -0.04 1.79 1.98 1lpvA3 LYS 26 HG2 0.02 0.12 0.07 -0.04 1.46 1.62 1lpvA3 LYS 26 HG3 0.05 -0.10 0.12 -0.04 1.46 1.49 1lpvA3 LYS 26 HD2 0.06 -0.22 -0.10 -0.04 1.69 1.40 1lpvA3 LYS 26 HD3 0.03 0.08 -0.02 -0.04 1.68 1.73 1lpvA3 LYS 26 HE2 0.04 -0.02 0.07 -0.04 2.99 3.04 1lpvA3 LYS 26 HE3 0.04 0.08 0.07 -0.04 2.99 3.13 1lpvA3 ARG 27 H -0.00 0.20 0.34 -0.55 8.46 8.44 1lpvA3 ARG 27 HA -0.22 0.03 0.39 -0.75 4.34 3.78 1lpvA3 ARG 27 HB2 -0.02 -0.02 0.18 -0.04 1.90 2.00 1lpvA3 ARG 27 HB3 0.06 0.08 0.09 -0.04 1.80 1.99 1lpvA3 ARG 27 HG2 -0.25 0.01 0.02 -0.04 1.67 1.41 1lpvA3 ARG 27 HG3 -0.09 -0.01 0.07 -0.04 1.67 1.61 1lpvA3 ARG 27 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 1lpvA3 ARG 27 HD3 -0.29 0.01 -0.06 -0.04 3.22 2.84 1lpvA3 TYR 28 H 0.12 0.53 -1.00 -0.55 8.29 7.38 1lpvA3 TYR 28 HA -0.10 0.14 0.46 -0.75 4.56 4.30 1lpvA3 TYR 28 HB2 -0.06 -0.18 -0.06 -0.04 3.06 2.72 1lpvA3 TYR 28 HB3 0.09 -0.03 0.09 -0.04 2.98 3.10 1lpvA3 TYR 28 HD2 -0.02 0.08 0.00 -0.04 7.15 7.18 1lpvA3 TYR 28 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 1lpvA3 CYS 29 H -0.38 0.96 -0.49 -0.55 8.50 8.04 1lpvA3 CYS 29 HA 0.04 0.01 0.55 -0.75 4.58 4.42 1lpvA3 CYS 29 HB2 -0.45 -0.01 0.12 -0.04 2.97 2.59 1lpvA3 CYS 29 HB3 -0.18 0.03 0.18 -0.04 2.97 2.97 1lpvA3 LYS 30 H 0.18 0.20 0.17 -0.55 8.42 8.41 1lpvA3 LYS 30 HA -0.22 0.16 0.33 -0.75 4.32 3.84 1lpvA3 LYS 30 HB2 -0.03 0.02 0.16 -0.04 1.87 1.98 1lpvA3 LYS 30 HB3 -1.09 -0.02 -0.02 -0.04 1.79 0.62 1lpvA3 LYS 30 HG2 -0.31 0.03 0.12 -0.04 1.46 1.26 1lpvA3 LYS 30 HG3 -0.14 0.05 0.05 -0.04 1.46 1.37 1lpvA3 LYS 30 HD2 -0.48 -0.03 -0.02 -0.04 1.69 1.12 1lpvA3 LYS 30 HD3 -0.42 -0.00 0.01 -0.04 1.68 1.23 1lpvA3 LYS 30 HE2 -0.08 0.01 0.00 -0.04 2.99 2.88 1lpvA3 LYS 30 HE3 -0.09 0.02 0.01 -0.04 2.99 2.89 1lpvA3 PHE 31 H 0.25 -0.08 -0.71 -0.55 8.34 7.24 1lpvA3 PHE 31 HA -0.09 0.19 0.72 -0.75 4.62 4.68 1lpvA3 PHE 31 HB2 -0.01 -0.16 -0.48 -0.04 3.15 2.45 1lpvA3 PHE 31 HB3 -0.04 0.07 -0.04 -0.04 3.06 3.00 1lpvA3 PHE 31 HD2 -0.40 -0.10 -0.03 -0.04 7.28 6.71 1lpvA3 PHE 31 HE2 -0.60 0.03 -0.02 -0.04 7.38 6.76 1lpvA3 PHE 31 HZ -0.06 0.10 -0.06 -0.04 7.32 7.25 1lpvA3 ARG 32 H -0.11 0.74 -0.35 -0.55 8.46 8.18 1lpvA3 ARG 32 HA -0.18 -0.08 0.30 -0.75 4.34 3.63 1lpvA3 ARG 32 HB2 -0.52 -0.06 -0.02 -0.04 1.90 1.26 1lpvA3 ARG 32 HB3 -0.31 0.24 0.19 -0.04 1.80 1.87 1lpvA3 ARG 32 HG2 -1.71 0.03 -0.46 -0.04 1.67 -0.51 1lpvA3 ARG 32 HG3 -0.69 0.04 -0.05 -0.04 1.67 0.92 1lpvA3 ARG 32 HD2 -0.22 -0.02 -0.17 -0.04 3.22 2.78 1lpvA3 ARG 32 HD3 -0.07 -0.08 -0.14 -0.04 3.22 2.89 1lpvA3 TYR 33 H -0.08 -0.04 -0.84 -0.55 8.29 6.78 1lpvA3 TYR 33 HA 0.01 0.21 0.85 -0.75 4.56 4.87 1lpvA3 TYR 33 HB2 -0.04 -0.03 -0.07 -0.04 3.06 2.87 1lpvA3 TYR 33 HB3 -0.02 -0.00 0.07 -0.04 2.98 2.99 1lpvA3 TYR 33 HD2 -0.03 0.05 0.00 -0.04 7.15 7.13 1lpvA3 TYR 33 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1lpvA3 CYS 34 H 0.08 0.20 -0.12 -0.55 8.50 8.10 1lpvA3 CYS 34 HA 0.07 0.02 0.36 -0.75 4.58 4.27 1lpvA3 CYS 34 HB2 0.16 -0.06 0.24 -0.04 2.97 3.27 1lpvA3 CYS 34 HB3 0.21 0.06 0.06 -0.04 2.97 3.26 1lpvA3 THR 35 H 0.12 -0.06 0.24 -0.55 8.28 8.03 1lpvA3 THR 35 HA 0.08 0.20 0.73 -0.75 4.39 4.65 1lpvA3 THR 35 HB 0.05 -0.01 0.13 -0.04 4.32 4.45 1lpvA3 THR 35 HG23 0.06 0.11 -0.13 -0.04 1.22 1.23 1lpvA3 CYS 36 H 0.17 -0.08 0.19 -0.55 8.50 8.22 1lpvA3 CYS 36 HA 0.08 0.15 0.38 -0.75 4.58 4.44 1lpvA3 CYS 36 HB2 0.06 0.08 0.19 -0.04 2.97 3.26 1lpvA3 CYS 36 HB3 0.24 0.08 0.20 -0.04 2.97 3.45 1lpvA3 GLU 37 H 0.02 0.21 0.19 -0.55 8.60 8.48 1lpvA3 GLU 37 HA 0.02 0.19 0.56 -0.75 4.29 4.31 1lpvA3 GLU 37 HB2 0.01 0.04 0.14 -0.04 2.09 2.25 1lpvA3 GLU 37 HB3 0.00 0.02 0.08 -0.04 1.99 2.06 1lpvA3 GLU 37 HG2 0.00 -0.03 0.19 -0.04 2.34 2.47 1lpvA3 GLU 37 HG3 0.01 0.05 0.09 -0.04 2.34 2.45 1lpvA3 LYS 38 H 0.01 -0.01 -0.44 -0.55 8.42 7.43 1lpvA3 LYS 38 HA -0.02 0.26 0.75 -0.75 4.32 4.56 1lpvA3 LYS 38 HB2 -0.11 -0.04 0.01 -0.04 1.87 1.69 1lpvA3 LYS 38 HB3 -0.08 0.09 0.06 -0.04 1.79 1.82 1lpvA3 LYS 38 HG2 -0.04 0.05 -0.25 -0.04 1.46 1.18 1lpvA3 LYS 38 HG3 -0.08 -0.06 -0.04 -0.04 1.46 1.24 1lpvA3 LYS 38 HD2 -0.12 0.14 0.03 -0.04 1.69 1.69 1lpvA3 LYS 38 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 1lpvA3 LYS 38 HE2 -0.05 0.04 -0.00 -0.04 2.99 2.94 1lpvA3 LYS 38 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1lpvA3 CYS 39 H 0.06 0.03 -0.24 -0.55 8.50 7.80 1lpvA3 CYS 39 HA 0.05 0.14 0.52 -0.75 4.58 4.54 1lpvA3 CYS 39 HB2 0.14 -0.08 -0.04 -0.04 2.97 2.96 1lpvA3 CYS 39 HB3 0.11 0.18 -0.19 -0.04 2.97 3.03 1lpvA3 ARG 40 H 0.05 0.27 -0.18 -0.55 8.46 8.05 1lpvA3 ARG 40 HA 0.04 0.12 0.36 -0.75 4.34 4.11 1lpvA3 ARG 40 HB2 0.04 0.19 0.13 -0.04 1.90 2.21 1lpvA3 ARG 40 HB3 0.03 0.03 -0.09 -0.04 1.80 1.72 1lpvA3 ARG 40 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 1lpvA3 ARG 40 HG3 0.05 -0.01 -0.02 -0.04 1.67 1.66 1lpvA3 ARG 40 HD2 0.04 -0.01 0.05 -0.04 3.22 3.26 1lpvA3 ARG 40 HD3 0.04 0.15 0.03 -0.04 3.22 3.40 1lpvA3 LEU 41 H 0.02 0.03 -0.63 -0.55 8.37 7.23 1lpvA3 LEU 41 HA 0.01 0.08 0.32 -0.75 4.35 4.01 1lpvA3 LEU 41 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 1lpvA3 LEU 41 HB3 0.00 -0.05 0.16 -0.04 1.64 1.71 1lpvA3 LEU 41 HG -0.00 0.01 -0.30 -0.04 1.64 1.31 1lpvA3 LEU 41 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1lpvA3 LEU 41 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 1lpvA3 THR 42 H 0.01 0.09 -0.84 -0.55 8.28 6.99 1lpvA3 THR 42 HA 0.00 0.10 0.44 -0.75 4.39 4.19 1lpvA3 THR 42 HB 0.02 -0.00 0.19 -0.04 4.32 4.48 1lpvA3 THR 42 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.04 1lpvA3 ALA 43 H 0.03 0.47 0.03 -0.55 8.40 8.38 1lpvA3 ALA 43 HA 0.02 0.02 0.27 -0.75 4.34 3.91 1lpvA3 ALA 43 HB3 0.04 -0.00 0.06 -0.04 1.41 1.46 1lpvA3 ASP 44 H 0.02 0.12 -1.20 -0.55 8.40 6.79 1lpvA3 ASP 44 HA 0.01 -0.01 0.39 -0.75 4.63 4.27 1lpvA3 ASP 44 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 1lpvA3 ASP 44 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 1lpvA3 ARG 45 H 0.01 0.37 -0.09 -0.55 8.46 8.20 1lpvA3 ARG 45 HA 0.00 -0.06 0.38 -0.75 4.34 3.92 1lpvA3 ARG 45 HB2 0.00 0.18 0.40 -0.04 1.90 2.44 1lpvA3 ARG 45 HB3 0.00 -0.08 -0.00 -0.04 1.80 1.68 1lpvA3 ARG 45 HG2 0.00 -0.03 0.12 -0.04 1.67 1.71 1lpvA3 ARG 45 HG3 -0.00 -0.00 0.06 -0.04 1.67 1.69 1lpvA3 ARG 45 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1lpvA3 ARG 45 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1lpvA3 GLN 46 H 0.01 0.40 -0.66 -0.55 8.47 7.68 1lpvA3 GLN 46 HA 0.01 0.11 0.67 -0.75 4.36 4.39 1lpvA3 GLN 46 HB2 0.01 -0.04 -0.11 -0.04 2.15 1.97 1lpvA3 GLN 46 HB3 0.01 -0.09 0.02 -0.04 2.02 1.92 1lpvA3 GLN 46 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.28 1lpvA3 GLN 46 HG3 0.00 0.26 0.07 -0.04 2.39 2.68 1lpvA3 GLN 46 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.84 1lpvA3 GLN 46 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.56 1lpvA3 ARG 47 H 0.01 0.19 -0.03 -0.55 8.46 8.07 1lpvA3 ARG 47 HA 0.02 0.20 0.48 -0.75 4.34 4.29 1lpvA3 ARG 47 HB2 0.01 -0.02 0.17 -0.04 1.90 2.02 1lpvA3 ARG 47 HB3 0.01 -0.08 0.21 -0.04 1.80 1.90 1lpvA3 ARG 47 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1lpvA3 ARG 47 HG3 0.01 0.16 0.05 -0.04 1.67 1.85 1lpvA3 ARG 47 HD2 0.01 -0.07 0.06 -0.04 3.22 3.18 1lpvA3 ARG 47 HD3 0.01 -0.00 0.04 -0.04 3.22 3.22 1lpvA3 VAL 48 H 0.01 0.79 -0.21 -0.55 8.24 8.28 1lpvA3 VAL 48 HA 0.01 0.12 0.51 -0.75 4.13 4.01 1lpvA3 VAL 48 HB 0.01 0.01 0.10 -0.04 2.12 2.20 1lpvA3 VAL 48 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 1lpvA3 VAL 48 HG23 0.01 0.05 0.04 -0.04 0.95 1.01 1lpvA3 MET 49 H 0.02 0.30 -0.49 -0.55 8.47 7.75 1lpvA3 MET 49 HA 0.02 0.09 0.57 -0.75 4.52 4.44 1lpvA3 MET 49 HB2 0.02 0.02 0.02 -0.04 2.15 2.17 1lpvA3 MET 49 HB3 0.02 -0.07 0.12 -0.04 2.03 2.06 1lpvA3 MET 49 HG2 0.02 0.01 0.01 -0.04 2.63 2.63 1lpvA3 MET 49 HG3 0.03 -0.00 0.01 -0.04 2.56 2.56 1lpvA3 MET 49 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.04 1lpvA3 ALA 50 H 0.01 0.08 -0.03 -0.55 8.40 7.92 1lpvA3 ALA 50 HA 0.01 0.18 0.66 -0.75 4.34 4.44 1lpvA3 ALA 50 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 1lpvA3 LEU 51 H 0.01 0.17 0.20 -0.55 8.37 8.20 1lpvA3 LEU 51 HA 0.01 0.21 0.81 -0.75 4.35 4.62 1lpvA3 LEU 51 HB2 0.01 0.02 0.05 -0.04 1.64 1.67 1lpvA3 LEU 51 HB3 0.01 0.08 -0.12 -0.04 1.64 1.57 1lpvA3 LEU 51 HG 0.01 -0.04 0.09 -0.04 1.64 1.66 1lpvA3 LEU 51 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 1lpvA3 LEU 51 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 1lpvA3 GLN 52 H 0.01 0.29 0.07 -0.55 8.47 8.29 1lpvA3 GLN 52 HA 0.01 0.16 0.47 -0.75 4.36 4.24 1lpvA3 GLN 52 HB2 0.01 0.02 0.07 -0.04 2.15 2.20 1lpvA3 GLN 52 HB3 0.01 0.13 -0.21 -0.04 2.02 1.91 1lpvA3 GLN 52 HG2 0.01 0.09 -0.08 -0.04 2.40 2.37 1lpvA3 GLN 52 HG3 0.01 -0.10 -0.03 -0.04 2.39 2.23 1lpvA3 GLN 52 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1lpvA3 GLN 52 HE22 0.00 0.01 0.02 -0.04 7.69 7.68