============================================================================= 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 -26.648 -4.969 -14.949 -99.200 -91.000 HIS 25 0.900 -28.213 6.439 -9.917 -99.200 -91.000 TYR 28 0.840 -33.546 10.048 -8.412 -99.200 -91.000 PHE 31 1.000 -28.550 -1.150 -14.450 -99.200 -91.000 TYR 33 0.840 -35.703 -0.876 -5.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpvA18 SER 1 HA -0.00 -0.11 0.17 -0.75 4.49 3.80 1lpvA18 SER 1 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 1lpvA18 SER 1 HB3 -0.00 0.05 0.16 -0.04 3.93 4.09 1lpvA18 ILE 2 H -0.00 0.01 0.07 -0.55 8.25 7.78 1lpvA18 ILE 2 HA -0.00 -0.08 0.37 -0.75 4.18 3.71 1lpvA18 ILE 2 HB -0.00 0.29 -0.25 -0.04 1.89 1.88 1lpvA18 ILE 2 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45 1lpvA18 ILE 2 HG13 -0.00 -0.08 -0.11 -0.04 1.21 0.98 1lpvA18 ILE 2 HG23 -0.00 0.05 0.10 -0.04 0.93 1.03 1lpvA18 ILE 2 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.76 1lpvA18 SER 3 H -0.01 0.01 0.16 -0.55 8.46 8.08 1lpvA18 SER 3 HA -0.01 0.19 0.78 -0.75 4.49 4.70 1lpvA18 SER 3 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.98 1lpvA18 SER 3 HB3 -0.01 -0.12 0.06 -0.04 3.93 3.82 1lpvA18 PRO 4 HA -0.01 0.10 0.40 -0.51 4.44 4.42 1lpvA18 PRO 4 HB2 -0.01 0.05 0.17 -0.04 2.28 2.45 1lpvA18 PRO 4 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 1lpvA18 PRO 4 HG2 -0.01 0.05 -0.03 -0.04 2.03 2.00 1lpvA18 PRO 4 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 1lpvA18 PRO 4 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 1lpvA18 PRO 4 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 1lpvA18 ARG 5 H -0.01 0.11 0.14 -0.55 8.46 8.15 1lpvA18 ARG 5 HA -0.01 0.20 0.86 -0.75 4.34 4.63 1lpvA18 ARG 5 HB2 -0.02 -0.05 0.04 -0.04 1.90 1.82 1lpvA18 ARG 5 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 1lpvA18 ARG 5 HG2 -0.01 0.19 -0.15 -0.04 1.67 1.65 1lpvA18 ARG 5 HG3 -0.01 -0.02 -0.08 -0.04 1.67 1.52 1lpvA18 ARG 5 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1lpvA18 ARG 5 HD3 -0.01 -0.11 0.10 -0.04 3.22 3.16 1lpvA18 THR 6 H -0.01 0.08 0.13 -0.55 8.28 7.94 1lpvA18 THR 6 HA -0.01 0.09 0.53 -0.75 4.39 4.25 1lpvA18 THR 6 HB -0.01 -0.02 0.19 -0.04 4.32 4.44 1lpvA18 THR 6 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 1lpvA18 PRO 7 HA -0.01 0.12 0.44 -0.51 4.44 4.49 1lpvA18 PRO 7 HB2 -0.01 0.11 -0.09 -0.04 2.28 2.25 1lpvA18 PRO 7 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1lpvA18 PRO 7 HG2 -0.02 -0.03 -0.01 -0.04 2.03 1.94 1lpvA18 PRO 7 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1lpvA18 PRO 7 HD2 -0.01 -0.11 0.16 -0.04 3.68 3.68 1lpvA18 PRO 7 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 1lpvA18 PRO 8 HA -0.02 0.09 0.41 -0.51 4.44 4.41 1lpvA18 PRO 8 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.22 1lpvA18 PRO 8 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1lpvA18 PRO 8 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.08 1lpvA18 PRO 8 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 1lpvA18 PRO 8 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 1lpvA18 PRO 8 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 1lpvA18 ASN 9 H -0.03 0.22 0.13 -0.55 8.53 8.31 1lpvA18 ASN 9 HA -0.06 -0.24 0.22 -0.75 4.76 3.93 1lpvA18 ASN 9 HB2 -0.07 -0.34 0.13 -0.04 2.88 2.56 1lpvA18 ASN 9 HB3 -0.05 0.16 0.09 -0.04 2.79 2.95 1lpvA18 ASN 9 HD21 -0.03 0.09 0.10 -0.04 7.03 7.15 1lpvA18 ASN 9 HD22 -0.03 0.06 0.02 -0.04 7.74 7.75 1lpvA18 CYS 10 H -0.12 -0.21 0.07 -0.55 8.50 7.70 1lpvA18 CYS 10 HA 0.03 0.15 0.36 -0.75 4.58 4.36 1lpvA18 CYS 10 HB2 0.07 0.02 0.16 -0.04 2.97 3.19 1lpvA18 CYS 10 HB3 -0.06 -0.07 0.12 -0.04 2.97 2.92 1lpvA18 ALA 11 H 0.02 0.19 0.18 -0.55 8.40 8.25 1lpvA18 ALA 11 HA -0.02 0.20 0.57 -0.75 4.34 4.34 1lpvA18 ALA 11 HB3 -0.00 0.06 0.04 -0.04 1.41 1.47 1lpvA18 ARG 12 H 0.04 0.04 -0.07 -0.55 8.46 7.92 1lpvA18 ARG 12 HA 0.06 0.14 0.37 -0.75 4.34 4.16 1lpvA18 ARG 12 HB2 0.05 0.07 0.07 -0.04 1.90 2.05 1lpvA18 ARG 12 HB3 0.12 -0.20 -0.03 -0.04 1.80 1.65 1lpvA18 ARG 12 HG2 0.10 -0.22 -0.95 -0.04 1.67 0.56 1lpvA18 ARG 12 HG3 0.19 -0.05 -0.18 -0.04 1.67 1.58 1lpvA18 ARG 12 HD2 0.06 0.28 -0.11 -0.04 3.22 3.41 1lpvA18 ARG 12 HD3 0.06 -0.07 -0.03 -0.04 3.22 3.15 1lpvA18 CYS 13 H 0.07 0.02 -0.34 -0.55 8.50 7.71 1lpvA18 CYS 13 HA -1.13 0.14 0.50 -0.75 4.58 3.34 1lpvA18 CYS 13 HB2 0.06 0.07 0.01 -0.04 2.97 3.06 1lpvA18 CYS 13 HB3 0.42 -0.16 0.01 -0.04 2.97 3.20 1lpvA18 ARG 14 H -0.10 0.21 -0.35 -0.55 8.46 7.67 1lpvA18 ARG 14 HA -0.12 0.08 0.58 -0.75 4.34 4.12 1lpvA18 ARG 14 HB2 -0.07 0.03 0.04 -0.04 1.90 1.85 1lpvA18 ARG 14 HB3 -0.06 0.10 0.13 -0.04 1.80 1.92 1lpvA18 ARG 14 HG2 -0.04 -0.00 0.06 -0.04 1.67 1.64 1lpvA18 ARG 14 HG3 -0.06 -0.14 0.22 -0.04 1.67 1.65 1lpvA18 ARG 14 HD2 -0.07 0.09 0.04 -0.04 3.22 3.25 1lpvA18 ARG 14 HD3 -0.08 -0.01 -0.72 -0.04 3.22 2.37 1lpvA18 ASN 15 H -0.13 0.29 -0.50 -0.55 8.53 7.64 1lpvA18 ASN 15 HA -0.15 0.06 0.28 -0.75 4.76 4.20 1lpvA18 ASN 15 HB2 0.03 0.11 -0.01 -0.04 2.88 2.97 1lpvA18 ASN 15 HB3 -0.24 -0.15 -0.14 -0.04 2.79 2.22 1lpvA18 ASN 15 HD21 -0.03 0.05 0.07 -0.04 7.03 7.07 1lpvA18 ASN 15 HD22 -0.08 -0.09 0.00 -0.04 7.74 7.53 1lpvA18 HIS 16 H -0.25 0.16 -0.62 -0.55 8.41 7.15 1lpvA18 HIS 16 HA -0.06 0.14 0.72 -0.75 4.63 4.67 1lpvA18 HIS 16 HB2 -0.72 0.04 0.01 -0.04 3.26 2.55 1lpvA18 HIS 16 HB3 0.10 0.01 0.04 -0.04 3.20 3.31 1lpvA18 HIS 16 HD2 -0.42 0.10 -0.05 -0.04 6.97 6.55 1lpvA18 HIS 16 HE1 0.14 -0.06 0.01 -0.04 7.75 7.80 1lpvA18 GLY 17 H -0.14 0.11 -0.12 -0.55 8.43 7.72 1lpvA18 GLY 17 HA2 -0.05 0.05 0.29 -0.51 4.01 3.80 1lpvA18 GLY 17 HA3 -0.01 0.19 0.93 -0.51 4.01 4.60 1lpvA18 LEU 18 H -0.15 0.12 0.22 -0.55 8.37 8.01 1lpvA18 LEU 18 HA 0.00 0.22 0.74 -0.75 4.35 4.56 1lpvA18 LEU 18 HB2 -0.26 0.23 -0.01 -0.04 1.64 1.56 1lpvA18 LEU 18 HB3 -0.08 -0.28 -0.32 -0.04 1.64 0.93 1lpvA18 LEU 18 HG 0.32 -0.12 -0.02 -0.04 1.64 1.78 1lpvA18 LEU 18 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 1lpvA18 LEU 18 HD23 0.16 0.06 -0.10 -0.04 0.89 0.96 1lpvA18 LYS 19 H -0.01 0.23 -0.04 -0.55 8.42 8.04 1lpvA18 LYS 19 HA -0.06 0.04 0.68 -0.75 4.32 4.23 1lpvA18 LYS 19 HB2 -0.02 0.07 0.05 -0.04 1.87 1.92 1lpvA18 LYS 19 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.78 1lpvA18 LYS 19 HG2 -0.04 -0.00 -0.98 -0.04 1.46 0.40 1lpvA18 LYS 19 HG3 -0.03 0.07 -0.16 -0.04 1.46 1.31 1lpvA18 LYS 19 HD2 -0.04 -0.17 0.08 -0.04 1.69 1.52 1lpvA18 LYS 19 HD3 -0.05 0.23 0.18 -0.04 1.68 1.99 1lpvA18 LYS 19 HE2 -0.03 0.06 -0.06 -0.04 2.99 2.92 1lpvA18 LYS 19 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 1lpvA18 ILE 20 H -0.14 0.06 0.07 -0.55 8.25 7.69 1lpvA18 ILE 20 HA -0.08 0.34 0.78 -0.75 4.18 4.47 1lpvA18 ILE 20 HB -0.16 0.18 0.09 -0.04 1.89 1.96 1lpvA18 ILE 20 HG12 -0.37 0.00 -0.34 -0.04 1.49 0.74 1lpvA18 ILE 20 HG13 -1.37 0.14 -0.08 -0.04 1.21 -0.13 1lpvA18 ILE 20 HG23 -0.14 0.00 -0.06 -0.04 0.93 0.69 1lpvA18 ILE 20 HD13 -0.81 -0.03 0.07 -0.04 0.88 0.07 1lpvA18 THR 21 H -0.10 0.02 -0.04 -0.55 8.28 7.61 1lpvA18 THR 21 HA -0.05 0.14 0.03 -0.75 4.39 3.76 1lpvA18 THR 21 HB -0.03 0.10 0.30 -0.04 4.32 4.65 1lpvA18 THR 21 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 1lpvA18 LEU 22 H -0.22 -0.12 -0.56 -0.55 8.37 6.92 1lpvA18 LEU 22 HA -0.05 -0.16 0.21 -0.75 4.35 3.60 1lpvA18 LEU 22 HB2 -0.01 -0.22 -0.12 -0.04 1.64 1.24 1lpvA18 LEU 22 HB3 -0.02 0.65 -0.43 -0.04 1.64 1.80 1lpvA18 LEU 22 HG 0.01 0.09 0.08 -0.04 1.64 1.79 1lpvA18 LEU 22 HD13 0.08 -0.07 0.13 -0.04 0.93 1.03 1lpvA18 LEU 22 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1lpvA18 LYS 23 H -0.02 0.09 -0.91 -0.55 8.42 7.03 1lpvA18 LYS 23 HA 0.02 0.05 0.45 -0.75 4.32 4.09 1lpvA18 LYS 23 HB2 0.01 0.06 0.02 -0.04 1.87 1.91 1lpvA18 LYS 23 HB3 0.02 0.03 0.08 -0.04 1.79 1.88 1lpvA18 LYS 23 HG2 0.04 0.01 -0.07 -0.04 1.46 1.39 1lpvA18 LYS 23 HG3 0.04 0.00 -0.19 -0.04 1.46 1.27 1lpvA18 LYS 23 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1lpvA18 LYS 23 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1lpvA18 LYS 23 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 1lpvA18 LYS 23 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.96 1lpvA18 GLY 24 H 0.04 0.18 0.17 -0.55 8.43 8.27 1lpvA18 GLY 24 HA2 0.01 -0.02 0.34 -0.51 4.01 3.82 1lpvA18 GLY 24 HA3 0.11 0.06 0.35 -0.51 4.01 4.02 1lpvA18 HIS 25 H 0.02 0.09 -0.26 -0.55 8.41 7.72 1lpvA18 HIS 25 HA 0.09 0.30 0.71 -0.75 4.63 4.97 1lpvA18 HIS 25 HB2 0.06 0.21 -0.51 -0.04 3.26 2.98 1lpvA18 HIS 25 HB3 -0.02 -0.01 -0.07 -0.04 3.20 3.06 1lpvA18 HIS 25 HD2 0.18 0.20 -0.16 -0.04 6.97 7.14 1lpvA18 HIS 25 HE1 0.08 -0.13 -0.01 -0.04 7.75 7.64 1lpvA18 LYS 26 H 0.00 0.10 0.05 -0.55 8.42 8.02 1lpvA18 LYS 26 HA -0.23 0.01 0.40 -0.75 4.32 3.75 1lpvA18 LYS 26 HB2 -0.12 0.03 0.03 -0.04 1.87 1.78 1lpvA18 LYS 26 HB3 -0.26 0.08 -0.16 -0.04 1.79 1.40 1lpvA18 LYS 26 HG2 -0.22 0.09 -0.04 -0.04 1.46 1.25 1lpvA18 LYS 26 HG3 -0.13 0.02 0.05 -0.04 1.46 1.36 1lpvA18 LYS 26 HD2 -0.09 0.01 0.02 -0.04 1.69 1.60 1lpvA18 LYS 26 HD3 -0.14 -0.01 0.04 -0.04 1.68 1.53 1lpvA18 LYS 26 HE2 -0.05 0.03 0.01 -0.04 2.99 2.94 1lpvA18 LYS 26 HE3 -0.08 0.03 0.00 -0.04 2.99 2.90 1lpvA18 ARG 27 H -0.40 0.18 0.33 -0.55 8.46 8.02 1lpvA18 ARG 27 HA -0.25 0.03 0.38 -0.75 4.34 3.75 1lpvA18 ARG 27 HB2 -0.20 -0.03 0.17 -0.04 1.90 1.81 1lpvA18 ARG 27 HB3 -0.55 0.08 0.10 -0.04 1.80 1.39 1lpvA18 ARG 27 HG2 0.19 0.02 -0.09 -0.04 1.67 1.75 1lpvA18 ARG 27 HG3 0.01 -0.00 0.12 -0.04 1.67 1.75 1lpvA18 ARG 27 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1lpvA18 ARG 27 HD3 0.05 0.01 0.01 -0.04 3.22 3.24 1lpvA18 TYR 28 H -0.60 0.46 -1.03 -0.55 8.29 6.57 1lpvA18 TYR 28 HA -0.10 0.15 0.49 -0.75 4.56 4.35 1lpvA18 TYR 28 HB2 -0.01 -0.17 -0.10 -0.04 3.06 2.73 1lpvA18 TYR 28 HB3 0.05 0.01 0.08 -0.04 2.98 3.08 1lpvA18 TYR 28 HD2 0.01 0.15 -0.21 -0.04 7.15 7.06 1lpvA18 TYR 28 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1lpvA18 CYS 29 H -0.45 1.07 -0.40 -0.55 8.50 8.17 1lpvA18 CYS 29 HA 0.04 -0.01 0.50 -0.75 4.58 4.35 1lpvA18 CYS 29 HB2 -0.49 -0.05 0.13 -0.04 2.97 2.53 1lpvA18 CYS 29 HB3 -0.20 0.05 0.18 -0.04 2.97 2.95 1lpvA18 LYS 30 H 0.21 0.19 0.18 -0.55 8.42 8.43 1lpvA18 LYS 30 HA -0.18 0.17 0.35 -0.75 4.32 3.91 1lpvA18 LYS 30 HB2 0.01 0.02 0.15 -0.04 1.87 2.02 1lpvA18 LYS 30 HB3 -0.90 -0.01 -0.02 -0.04 1.79 0.82 1lpvA18 LYS 30 HG2 -0.22 0.03 0.10 -0.04 1.46 1.33 1lpvA18 LYS 30 HG3 -0.11 0.04 0.04 -0.04 1.46 1.38 1lpvA18 LYS 30 HD2 -0.38 0.01 -0.02 -0.04 1.69 1.26 1lpvA18 LYS 30 HD3 -0.71 -0.04 -0.00 -0.04 1.68 0.89 1lpvA18 LYS 30 HE2 -0.13 0.02 0.02 -0.04 2.99 2.85 1lpvA18 LYS 30 HE3 -0.12 0.02 0.00 -0.04 2.99 2.85 1lpvA18 PHE 31 H 0.27 -0.09 -0.67 -0.55 8.34 7.30 1lpvA18 PHE 31 HA -0.08 0.19 0.71 -0.75 4.62 4.69 1lpvA18 PHE 31 HB2 0.02 -0.19 -0.54 -0.04 3.15 2.40 1lpvA18 PHE 31 HB3 0.01 0.11 -0.06 -0.04 3.06 3.08 1lpvA18 PHE 31 HD2 -0.33 -0.11 -0.03 -0.04 7.28 6.78 1lpvA18 PHE 31 HE2 -0.48 0.03 -0.04 -0.04 7.38 6.85 1lpvA18 PHE 31 HZ -0.04 0.10 -0.08 -0.04 7.32 7.26 1lpvA18 ARG 32 H -0.10 0.62 -0.40 -0.55 8.46 8.02 1lpvA18 ARG 32 HA -0.19 -0.09 0.30 -0.75 4.34 3.60 1lpvA18 ARG 32 HB2 -0.53 -0.07 -0.05 -0.04 1.90 1.21 1lpvA18 ARG 32 HB3 -0.31 0.25 0.18 -0.04 1.80 1.88 1lpvA18 ARG 32 HG2 -1.96 0.02 -0.49 -0.04 1.67 -0.80 1lpvA18 ARG 32 HG3 -0.69 0.05 -0.06 -0.04 1.67 0.92 1lpvA18 ARG 32 HD2 -0.20 0.07 -0.13 -0.04 3.22 2.92 1lpvA18 ARG 32 HD3 -0.07 -0.11 -0.14 -0.04 3.22 2.86 1lpvA18 TYR 33 H -0.08 -0.02 -0.72 -0.55 8.29 6.91 1lpvA18 TYR 33 HA 0.01 0.22 0.85 -0.75 4.56 4.88 1lpvA18 TYR 33 HB2 -0.03 -0.02 -0.07 -0.04 3.06 2.89 1lpvA18 TYR 33 HB3 -0.01 0.00 0.06 -0.04 2.98 2.99 1lpvA18 TYR 33 HD2 -0.02 0.05 -0.00 -0.04 7.15 7.14 1lpvA18 TYR 33 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 1lpvA18 CYS 34 H 0.07 0.06 -0.19 -0.55 8.50 7.88 1lpvA18 CYS 34 HA 0.05 0.02 0.34 -0.75 4.58 4.24 1lpvA18 CYS 34 HB2 0.10 -0.03 0.22 -0.04 2.97 3.22 1lpvA18 CYS 34 HB3 0.21 0.07 0.05 -0.04 2.97 3.26 1lpvA18 THR 35 H 0.10 -0.05 0.24 -0.55 8.28 8.03 1lpvA18 THR 35 HA 0.08 0.22 0.79 -0.75 4.39 4.72 1lpvA18 THR 35 HB 0.05 -0.02 0.11 -0.04 4.32 4.42 1lpvA18 THR 35 HG23 0.05 0.07 -0.07 -0.04 1.22 1.24 1lpvA18 CYS 36 H 0.16 -0.08 0.18 -0.55 8.50 8.21 1lpvA18 CYS 36 HA 0.08 0.15 0.39 -0.75 4.58 4.44 1lpvA18 CYS 36 HB2 0.09 0.08 0.19 -0.04 2.97 3.28 1lpvA18 CYS 36 HB3 0.24 0.08 0.19 -0.04 2.97 3.44 1lpvA18 GLU 37 H 0.03 0.21 0.20 -0.55 8.60 8.49 1lpvA18 GLU 37 HA 0.03 0.19 0.57 -0.75 4.29 4.32 1lpvA18 GLU 37 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 1lpvA18 GLU 37 HB3 0.02 0.05 0.15 -0.04 1.99 2.16 1lpvA18 GLU 37 HG2 0.01 0.00 0.09 -0.04 2.34 2.40 1lpvA18 GLU 37 HG3 -0.01 -0.01 -0.17 -0.04 2.34 2.11 1lpvA18 LYS 38 H 0.01 0.01 -0.41 -0.55 8.42 7.47 1lpvA18 LYS 38 HA -0.02 0.24 0.72 -0.75 4.32 4.51 1lpvA18 LYS 38 HB2 -0.11 -0.05 0.03 -0.04 1.87 1.70 1lpvA18 LYS 38 HB3 -0.09 0.08 0.07 -0.04 1.79 1.80 1lpvA18 LYS 38 HG2 -0.05 0.08 -0.02 -0.04 1.46 1.43 1lpvA18 LYS 38 HG3 -0.04 -0.13 -0.17 -0.04 1.46 1.07 1lpvA18 LYS 38 HD2 -0.18 0.10 0.03 -0.04 1.69 1.60 1lpvA18 LYS 38 HD3 -0.08 0.07 0.02 -0.04 1.68 1.64 1lpvA18 LYS 38 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1lpvA18 LYS 38 HE3 -0.06 -0.15 0.02 -0.04 2.99 2.75 1lpvA18 CYS 39 H 0.06 0.08 -0.32 -0.55 8.50 7.78 1lpvA18 CYS 39 HA 0.06 0.16 0.61 -0.75 4.58 4.65 1lpvA18 CYS 39 HB2 0.15 -0.08 -0.07 -0.04 2.97 2.94 1lpvA18 CYS 39 HB3 0.12 0.19 -0.22 -0.04 2.97 3.02 1lpvA18 ARG 40 H 0.05 0.32 -0.13 -0.55 8.46 8.15 1lpvA18 ARG 40 HA 0.04 0.11 0.35 -0.75 4.34 4.09 1lpvA18 ARG 40 HB2 0.04 0.14 0.15 -0.04 1.90 2.18 1lpvA18 ARG 40 HB3 0.03 0.04 -0.06 -0.04 1.80 1.76 1lpvA18 ARG 40 HG2 0.03 -0.00 0.02 -0.04 1.67 1.68 1lpvA18 ARG 40 HG3 0.05 -0.01 0.01 -0.04 1.67 1.67 1lpvA18 ARG 40 HD2 0.04 0.21 0.12 -0.04 3.22 3.56 1lpvA18 ARG 40 HD3 0.03 -0.05 0.03 -0.04 3.22 3.19 1lpvA18 LEU 41 H 0.02 0.07 -0.55 -0.55 8.37 7.37 1lpvA18 LEU 41 HA 0.01 0.11 0.35 -0.75 4.35 4.06 1lpvA18 LEU 41 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 1lpvA18 LEU 41 HB3 0.00 0.06 0.17 -0.04 1.64 1.83 1lpvA18 LEU 41 HG -0.01 0.01 -0.28 -0.04 1.64 1.32 1lpvA18 LEU 41 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1lpvA18 LEU 41 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1lpvA18 THR 42 H 0.01 0.08 -0.76 -0.55 8.28 7.06 1lpvA18 THR 42 HA -0.00 0.08 0.39 -0.75 4.39 4.11 1lpvA18 THR 42 HB 0.02 -0.00 0.24 -0.04 4.32 4.54 1lpvA18 THR 42 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.96 1lpvA18 ALA 43 H 0.02 0.58 0.04 -0.55 8.40 8.49 1lpvA18 ALA 43 HA 0.02 -0.08 0.32 -0.75 4.34 3.84 1lpvA18 ALA 43 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1lpvA18 ASP 44 H 0.02 0.12 -1.21 -0.55 8.40 6.77 1lpvA18 ASP 44 HA 0.01 0.05 0.53 -0.75 4.63 4.47 1lpvA18 ASP 44 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 1lpvA18 ASP 44 HB3 0.01 0.05 0.16 -0.04 2.70 2.88 1lpvA18 ARG 45 H 0.01 0.45 0.06 -0.55 8.46 8.42 1lpvA18 ARG 45 HA 0.00 -0.03 0.38 -0.75 4.34 3.93 1lpvA18 ARG 45 HB2 0.00 0.16 0.33 -0.04 1.90 2.34 1lpvA18 ARG 45 HB3 -0.00 -0.10 0.01 -0.04 1.80 1.67 1lpvA18 ARG 45 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1lpvA18 ARG 45 HG3 -0.00 0.00 0.10 -0.04 1.67 1.73 1lpvA18 ARG 45 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1lpvA18 ARG 45 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1lpvA18 GLN 46 H 0.01 0.22 -0.68 -0.55 8.47 7.47 1lpvA18 GLN 46 HA 0.00 0.11 0.72 -0.75 4.36 4.43 1lpvA18 GLN 46 HB2 0.01 0.02 0.07 -0.04 2.15 2.20 1lpvA18 GLN 46 HB3 0.00 -0.06 -0.03 -0.04 2.02 1.89 1lpvA18 GLN 46 HG2 0.00 0.08 -0.12 -0.04 2.40 2.32 1lpvA18 GLN 46 HG3 0.00 -0.02 -0.16 -0.04 2.39 2.17 1lpvA18 GLN 46 HE21 0.00 0.06 -0.02 -0.04 6.97 6.97 1lpvA18 GLN 46 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 1lpvA18 ARG 47 H 0.01 0.41 0.12 -0.55 8.46 8.44 1lpvA18 ARG 47 HA 0.00 -0.07 0.46 -0.75 4.34 3.99 1lpvA18 ARG 47 HB2 0.01 0.05 0.23 -0.04 1.90 2.15 1lpvA18 ARG 47 HB3 0.01 0.00 0.15 -0.04 1.80 1.92 1lpvA18 ARG 47 HG2 0.01 -0.04 -0.06 -0.04 1.67 1.53 1lpvA18 ARG 47 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 1lpvA18 ARG 47 HD2 0.01 0.02 -0.04 -0.04 3.22 3.18 1lpvA18 ARG 47 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 1lpvA18 VAL 48 H 0.00 0.08 0.12 -0.55 8.24 7.90 1lpvA18 VAL 48 HA 0.00 0.26 0.87 -0.75 4.13 4.51 1lpvA18 VAL 48 HB 0.00 -0.09 0.25 -0.04 2.12 2.25 1lpvA18 VAL 48 HG13 0.00 -0.01 0.04 -0.04 0.97 0.97 1lpvA18 VAL 48 HG23 0.00 0.06 -0.18 -0.04 0.95 0.79 1lpvA18 MET 49 H 0.01 0.24 -0.17 -0.55 8.47 8.00 1lpvA18 MET 49 HA 0.00 0.20 0.85 -0.75 4.52 4.81 1lpvA18 MET 49 HB2 0.00 -0.16 0.10 -0.04 2.15 2.05 1lpvA18 MET 49 HB3 0.00 0.00 -0.13 -0.04 2.03 1.87 1lpvA18 MET 49 HG2 0.01 -0.01 -0.15 -0.04 2.63 2.44 1lpvA18 MET 49 HG3 0.01 0.15 -0.29 -0.04 2.56 2.38 1lpvA18 MET 49 HE3 0.01 0.01 -0.08 -0.04 2.10 2.00 1lpvA18 ALA 50 H 0.00 0.07 0.02 -0.55 8.40 7.95 1lpvA18 ALA 50 HA 0.00 0.25 0.90 -0.75 4.34 4.73 1lpvA18 ALA 50 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1lpvA18 LEU 51 H 0.00 0.22 0.21 -0.55 8.37 8.26 1lpvA18 LEU 51 HA 0.01 0.15 0.54 -0.75 4.35 4.29 1lpvA18 LEU 51 HB2 0.00 -0.05 0.12 -0.04 1.64 1.67 1lpvA18 LEU 51 HB3 0.00 0.14 -0.37 -0.04 1.64 1.37 1lpvA18 LEU 51 HG 0.00 0.04 -0.09 -0.04 1.64 1.55 1lpvA18 LEU 51 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1lpvA18 LEU 51 HD23 0.00 -0.03 -0.32 -0.04 0.89 0.50 1lpvA18 GLN 52 H 0.00 0.17 0.06 -0.55 8.47 8.15 1lpvA18 GLN 52 HA 0.00 0.22 0.65 -0.75 4.36 4.49 1lpvA18 GLN 52 HB2 0.00 -0.02 -0.26 -0.04 2.15 1.84 1lpvA18 GLN 52 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1lpvA18 GLN 52 HG2 0.00 0.00 0.07 -0.04 2.40 2.43 1lpvA18 GLN 52 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 1lpvA18 GLN 52 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1lpvA18 GLN 52 HE22 0.00 0.00 0.00 -0.04 7.69 7.65