============================================================================= 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 -26.913 -4.673 -14.925 -99.200 -91.000 HIS 25 0.900 -28.195 6.514 -10.023 -99.200 -91.000 TYR 28 0.840 -33.612 10.731 -9.606 -99.200 -91.000 PHE 31 1.000 -28.805 -1.196 -14.232 -99.200 -91.000 TYR 33 0.840 -35.203 -0.629 -5.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpvA10 SER 1 HA 0.00 -0.10 0.20 -0.75 4.49 3.84 1lpvA10 SER 1 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 1lpvA10 SER 1 HB3 0.01 -0.00 0.04 -0.04 3.93 3.93 1lpvA10 ILE 2 H 0.00 0.02 0.07 -0.55 8.25 7.79 1lpvA10 ILE 2 HA 0.00 0.00 0.32 -0.75 4.18 3.75 1lpvA10 ILE 2 HB 0.00 0.01 0.12 -0.04 1.89 1.98 1lpvA10 ILE 2 HG12 -0.00 -0.03 -0.05 -0.04 1.49 1.37 1lpvA10 ILE 2 HG13 -0.00 -0.11 0.03 -0.04 1.21 1.09 1lpvA10 ILE 2 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 1lpvA10 ILE 2 HD13 -0.00 0.01 0.00 -0.04 0.88 0.84 1lpvA10 SER 3 H -0.00 0.06 0.00 -0.55 8.46 7.98 1lpvA10 SER 3 HA -0.00 0.06 0.55 -0.75 4.49 4.34 1lpvA10 SER 3 HB2 -0.00 0.22 -0.37 -0.04 3.95 3.76 1lpvA10 SER 3 HB3 -0.00 -0.07 0.16 -0.04 3.93 3.98 1lpvA10 PRO 4 HA -0.00 0.08 0.49 -0.51 4.44 4.50 1lpvA10 PRO 4 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 1lpvA10 PRO 4 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1lpvA10 PRO 4 HG2 -0.01 -0.02 0.03 -0.04 2.03 2.00 1lpvA10 PRO 4 HG3 -0.01 0.03 0.00 -0.04 2.03 2.02 1lpvA10 PRO 4 HD2 -0.00 0.17 0.05 -0.04 3.68 3.85 1lpvA10 PRO 4 HD3 -0.00 0.08 -0.05 -0.04 3.65 3.63 1lpvA10 ARG 5 H -0.01 0.08 -0.12 -0.55 8.46 7.86 1lpvA10 ARG 5 HA -0.01 0.20 0.77 -0.75 4.34 4.55 1lpvA10 ARG 5 HB2 -0.01 0.09 -0.06 -0.04 1.90 1.88 1lpvA10 ARG 5 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.78 1lpvA10 ARG 5 HG2 -0.01 0.10 -0.29 -0.04 1.67 1.42 1lpvA10 ARG 5 HG3 -0.01 -0.05 -0.13 -0.04 1.67 1.45 1lpvA10 ARG 5 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1lpvA10 ARG 5 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1lpvA10 THR 6 H -0.01 0.06 0.08 -0.55 8.28 7.86 1lpvA10 THR 6 HA -0.01 0.17 0.59 -0.75 4.39 4.39 1lpvA10 THR 6 HB -0.01 -0.00 0.04 -0.04 4.32 4.31 1lpvA10 THR 6 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1lpvA10 PRO 7 HA -0.01 0.18 0.46 -0.51 4.44 4.55 1lpvA10 PRO 7 HB2 -0.02 -0.10 0.02 -0.04 2.28 2.13 1lpvA10 PRO 7 HB3 -0.02 0.06 0.08 -0.04 2.02 2.11 1lpvA10 PRO 7 HG2 -0.02 -0.02 0.14 -0.04 2.03 2.09 1lpvA10 PRO 7 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1lpvA10 PRO 7 HD2 -0.01 -0.13 0.21 -0.04 3.68 3.71 1lpvA10 PRO 7 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 1lpvA10 PRO 8 HA -0.01 0.09 0.33 -0.51 4.44 4.34 1lpvA10 PRO 8 HB2 0.00 -0.04 0.16 -0.04 2.28 2.37 1lpvA10 PRO 8 HB3 -0.00 0.12 0.08 -0.04 2.02 2.18 1lpvA10 PRO 8 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 1lpvA10 PRO 8 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1lpvA10 PRO 8 HD2 -0.01 0.02 0.15 -0.04 3.68 3.80 1lpvA10 PRO 8 HD3 -0.01 0.42 0.33 -0.04 3.65 4.35 1lpvA10 ASN 9 H -0.02 0.60 -0.33 -0.55 8.53 8.23 1lpvA10 ASN 9 HA -0.06 -0.38 0.14 -0.75 4.76 3.70 1lpvA10 ASN 9 HB2 -0.06 -0.22 0.09 -0.04 2.88 2.65 1lpvA10 ASN 9 HB3 -0.04 0.15 0.06 -0.04 2.79 2.92 1lpvA10 ASN 9 HD21 -0.04 0.03 -0.25 -0.04 7.03 6.73 1lpvA10 ASN 9 HD22 -0.03 -0.00 -0.30 -0.04 7.74 7.37 1lpvA10 CYS 10 H -0.11 -0.24 0.12 -0.55 8.50 7.73 1lpvA10 CYS 10 HA 0.04 0.25 0.55 -0.75 4.58 4.67 1lpvA10 CYS 10 HB2 0.06 0.03 0.14 -0.04 2.97 3.17 1lpvA10 CYS 10 HB3 -0.06 -0.08 0.16 -0.04 2.97 2.95 1lpvA10 ALA 11 H 0.02 0.29 0.17 -0.55 8.40 8.34 1lpvA10 ALA 11 HA -0.02 0.16 0.50 -0.75 4.34 4.23 1lpvA10 ALA 11 HB3 -0.00 0.07 0.03 -0.04 1.41 1.47 1lpvA10 ARG 12 H 0.05 0.03 -0.22 -0.55 8.46 7.76 1lpvA10 ARG 12 HA 0.04 0.19 0.48 -0.75 4.34 4.30 1lpvA10 ARG 12 HB2 0.04 0.10 0.05 -0.04 1.90 2.05 1lpvA10 ARG 12 HB3 0.10 -0.18 0.01 -0.04 1.80 1.69 1lpvA10 ARG 12 HG2 0.10 -0.31 -0.87 -0.04 1.67 0.55 1lpvA10 ARG 12 HG3 0.13 -0.05 -0.10 -0.04 1.67 1.61 1lpvA10 ARG 12 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1lpvA10 ARG 12 HD3 0.04 0.20 -0.13 -0.04 3.22 3.29 1lpvA10 CYS 13 H 0.06 0.06 -0.21 -0.55 8.50 7.86 1lpvA10 CYS 13 HA -1.26 0.16 0.52 -0.75 4.58 3.25 1lpvA10 CYS 13 HB2 0.17 0.06 0.08 -0.04 2.97 3.24 1lpvA10 CYS 13 HB3 0.46 -0.16 0.03 -0.04 2.97 3.27 1lpvA10 ARG 14 H -0.08 0.08 -0.68 -0.55 8.46 7.23 1lpvA10 ARG 14 HA -0.09 0.32 0.51 -0.75 4.34 4.34 1lpvA10 ARG 14 HB2 -0.05 0.04 0.05 -0.04 1.90 1.89 1lpvA10 ARG 14 HB3 -0.04 0.14 0.23 -0.04 1.80 2.08 1lpvA10 ARG 14 HG2 -0.05 0.01 -0.25 -0.04 1.67 1.34 1lpvA10 ARG 14 HG3 -0.03 -0.02 -0.06 -0.04 1.67 1.52 1lpvA10 ARG 14 HD2 -0.06 -0.14 -0.09 -0.04 3.22 2.89 1lpvA10 ARG 14 HD3 -0.06 -0.07 -0.52 -0.04 3.22 2.52 1lpvA10 ASN 15 H -0.13 0.18 -0.58 -0.55 8.53 7.46 1lpvA10 ASN 15 HA -0.12 0.13 0.36 -0.75 4.76 4.38 1lpvA10 ASN 15 HB2 0.03 0.08 0.01 -0.04 2.88 2.96 1lpvA10 ASN 15 HB3 -0.23 -0.13 -0.10 -0.04 2.79 2.30 1lpvA10 ASN 15 HD21 -0.01 0.18 0.16 -0.04 7.03 7.32 1lpvA10 ASN 15 HD22 -0.01 0.07 0.10 -0.04 7.74 7.86 1lpvA10 HIS 16 H -0.15 0.08 -0.30 -0.55 8.41 7.49 1lpvA10 HIS 16 HA -0.07 0.14 0.59 -0.75 4.63 4.54 1lpvA10 HIS 16 HB2 -0.62 0.00 0.04 -0.04 3.26 2.65 1lpvA10 HIS 16 HB3 0.05 0.04 0.06 -0.04 3.20 3.31 1lpvA10 HIS 16 HD2 -0.59 0.01 0.01 -0.04 6.97 6.36 1lpvA10 HIS 16 HE1 0.17 -0.04 0.04 -0.04 7.75 7.88 1lpvA10 GLY 17 H -0.10 0.03 -0.38 -0.55 8.43 7.43 1lpvA10 GLY 17 HA2 -0.03 0.07 0.21 -0.51 4.01 3.75 1lpvA10 GLY 17 HA3 -0.00 0.19 0.87 -0.51 4.01 4.56 1lpvA10 LEU 18 H -0.11 0.29 0.24 -0.55 8.37 8.24 1lpvA10 LEU 18 HA 0.03 0.13 0.56 -0.75 4.35 4.32 1lpvA10 LEU 18 HB2 -0.11 0.09 0.18 -0.04 1.64 1.75 1lpvA10 LEU 18 HB3 -0.02 -0.27 -0.15 -0.04 1.64 1.16 1lpvA10 LEU 18 HG 0.35 -0.13 0.02 -0.04 1.64 1.84 1lpvA10 LEU 18 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 1lpvA10 LEU 18 HD23 0.20 0.04 -0.07 -0.04 0.89 1.02 1lpvA10 LYS 19 H -0.00 0.22 -0.01 -0.55 8.42 8.07 1lpvA10 LYS 19 HA -0.06 0.03 0.70 -0.75 4.32 4.24 1lpvA10 LYS 19 HB2 -0.02 0.06 0.06 -0.04 1.87 1.93 1lpvA10 LYS 19 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.78 1lpvA10 LYS 19 HG2 -0.03 0.10 -0.87 -0.04 1.46 0.62 1lpvA10 LYS 19 HG3 -0.02 0.02 -0.13 -0.04 1.46 1.29 1lpvA10 LYS 19 HD2 -0.04 -0.20 0.08 -0.04 1.69 1.49 1lpvA10 LYS 19 HD3 -0.04 0.15 0.06 -0.04 1.68 1.81 1lpvA10 LYS 19 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.89 1lpvA10 LYS 19 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1lpvA10 ILE 20 H -0.15 0.04 0.08 -0.55 8.25 7.67 1lpvA10 ILE 20 HA -0.10 0.33 0.79 -0.75 4.18 4.45 1lpvA10 ILE 20 HB -0.19 0.19 0.08 -0.04 1.89 1.92 1lpvA10 ILE 20 HG12 -0.40 -0.02 -0.44 -0.04 1.49 0.60 1lpvA10 ILE 20 HG13 -1.42 0.14 -0.10 -0.04 1.21 -0.20 1lpvA10 ILE 20 HG23 -0.14 0.01 -0.07 -0.04 0.93 0.69 1lpvA10 ILE 20 HD13 -0.79 -0.04 0.07 -0.04 0.88 0.08 1lpvA10 THR 21 H -0.11 -0.01 -0.02 -0.55 8.28 7.60 1lpvA10 THR 21 HA -0.05 0.05 0.09 -0.75 4.39 3.72 1lpvA10 THR 21 HB -0.06 0.13 0.29 -0.04 4.32 4.65 1lpvA10 THR 21 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 1lpvA10 LEU 22 H -0.23 -0.18 -0.52 -0.55 8.37 6.90 1lpvA10 LEU 22 HA -0.04 -0.17 0.16 -0.75 4.35 3.55 1lpvA10 LEU 22 HB2 -0.01 -0.21 -0.45 -0.04 1.64 0.93 1lpvA10 LEU 22 HB3 0.00 0.59 -0.32 -0.04 1.64 1.87 1lpvA10 LEU 22 HG 0.12 -0.20 0.18 -0.04 1.64 1.69 1lpvA10 LEU 22 HD13 0.09 -0.02 0.07 -0.04 0.93 1.02 1lpvA10 LEU 22 HD23 0.04 0.06 0.06 -0.04 0.89 1.01 1lpvA10 LYS 23 H -0.04 0.10 -0.88 -0.55 8.42 7.05 1lpvA10 LYS 23 HA 0.02 0.10 0.53 -0.75 4.32 4.22 1lpvA10 LYS 23 HB2 -0.02 0.02 -0.00 -0.04 1.87 1.83 1lpvA10 LYS 23 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1lpvA10 LYS 23 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1lpvA10 LYS 23 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1lpvA10 LYS 23 HD2 -0.01 0.08 -0.02 -0.04 1.69 1.70 1lpvA10 LYS 23 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1lpvA10 LYS 23 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1lpvA10 LYS 23 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1lpvA10 GLY 24 H 0.06 0.22 0.15 -0.55 8.43 8.32 1lpvA10 GLY 24 HA2 0.12 -0.00 0.31 -0.51 4.01 3.92 1lpvA10 GLY 24 HA3 0.08 0.06 0.35 -0.51 4.01 3.99 1lpvA10 HIS 25 H 0.21 0.13 -0.44 -0.55 8.41 7.77 1lpvA10 HIS 25 HA 0.34 0.28 0.65 -0.75 4.63 5.15 1lpvA10 HIS 25 HB2 0.06 0.14 -0.43 -0.04 3.26 2.99 1lpvA10 HIS 25 HB3 0.06 0.02 -0.06 -0.04 3.20 3.18 1lpvA10 HIS 25 HD2 0.14 0.18 -0.18 -0.04 6.97 7.06 1lpvA10 HIS 25 HE1 0.09 -0.16 0.00 -0.04 7.75 7.64 1lpvA10 LYS 26 H 0.12 0.10 0.03 -0.55 8.42 8.12 1lpvA10 LYS 26 HA -0.16 0.00 0.39 -0.75 4.32 3.80 1lpvA10 LYS 26 HB2 -0.01 0.05 0.02 -0.04 1.87 1.90 1lpvA10 LYS 26 HB3 -0.03 0.10 -0.25 -0.04 1.79 1.56 1lpvA10 LYS 26 HG2 -0.13 0.02 0.07 -0.04 1.46 1.38 1lpvA10 LYS 26 HG3 -0.12 0.01 0.03 -0.04 1.46 1.34 1lpvA10 LYS 26 HD2 -0.02 0.03 0.02 -0.04 1.69 1.69 1lpvA10 LYS 26 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1lpvA10 LYS 26 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1lpvA10 LYS 26 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1lpvA10 ARG 27 H -0.18 0.20 0.33 -0.55 8.46 8.25 1lpvA10 ARG 27 HA -0.25 0.01 0.40 -0.75 4.34 3.75 1lpvA10 ARG 27 HB2 -0.21 -0.03 0.18 -0.04 1.90 1.80 1lpvA10 ARG 27 HB3 -0.57 0.09 0.10 -0.04 1.80 1.38 1lpvA10 ARG 27 HG2 -0.29 0.01 0.01 -0.04 1.67 1.36 1lpvA10 ARG 27 HG3 -0.33 0.02 -0.01 -0.04 1.67 1.30 1lpvA10 ARG 27 HD2 -0.08 -0.01 0.09 -0.04 3.22 3.18 1lpvA10 ARG 27 HD3 -0.08 -0.02 0.07 -0.04 3.22 3.15 1lpvA10 TYR 28 H -0.26 0.58 -0.81 -0.55 8.29 7.24 1lpvA10 TYR 28 HA -0.07 0.12 0.43 -0.75 4.56 4.29 1lpvA10 TYR 28 HB2 0.01 -0.20 -0.07 -0.04 3.06 2.76 1lpvA10 TYR 28 HB3 0.12 -0.03 0.09 -0.04 2.98 3.12 1lpvA10 TYR 28 HD2 0.01 0.00 0.05 -0.04 7.15 7.17 1lpvA10 TYR 28 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.77 1lpvA10 CYS 29 H -0.43 0.90 -0.57 -0.55 8.50 7.85 1lpvA10 CYS 29 HA 0.05 -0.02 0.49 -0.75 4.58 4.35 1lpvA10 CYS 29 HB2 -0.46 0.08 0.15 -0.04 2.97 2.70 1lpvA10 CYS 29 HB3 -0.21 -0.08 0.11 -0.04 2.97 2.75 1lpvA10 LYS 30 H 0.28 0.11 0.14 -0.55 8.42 8.40 1lpvA10 LYS 30 HA -0.27 0.27 0.64 -0.75 4.32 4.20 1lpvA10 LYS 30 HB2 0.07 -0.05 0.13 -0.04 1.87 1.99 1lpvA10 LYS 30 HB3 -1.18 0.01 0.10 -0.04 1.79 0.67 1lpvA10 LYS 30 HG2 -0.18 0.07 0.05 -0.04 1.46 1.36 1lpvA10 LYS 30 HG3 -0.04 0.04 0.01 -0.04 1.46 1.42 1lpvA10 LYS 30 HD2 -0.36 -0.04 0.06 -0.04 1.69 1.31 1lpvA10 LYS 30 HD3 -0.23 0.02 0.05 -0.04 1.68 1.48 1lpvA10 LYS 30 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1lpvA10 LYS 30 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1lpvA10 PHE 31 H 0.06 -0.08 -0.52 -0.55 8.34 7.25 1lpvA10 PHE 31 HA -0.10 0.20 0.66 -0.75 4.62 4.63 1lpvA10 PHE 31 HB2 -0.04 -0.14 -0.47 -0.04 3.15 2.46 1lpvA10 PHE 31 HB3 -0.08 0.05 0.03 -0.04 3.06 3.02 1lpvA10 PHE 31 HD2 -0.43 -0.14 -0.05 -0.04 7.28 6.62 1lpvA10 PHE 31 HE2 -0.54 0.03 0.00 -0.04 7.38 6.83 1lpvA10 PHE 31 HZ -0.08 0.08 -0.03 -0.04 7.32 7.25 1lpvA10 ARG 32 H -0.15 0.21 -0.21 -0.55 8.46 7.76 1lpvA10 ARG 32 HA -0.26 -0.03 0.31 -0.75 4.34 3.60 1lpvA10 ARG 32 HB2 -1.31 0.06 -0.10 -0.04 1.90 0.51 1lpvA10 ARG 32 HB3 -0.45 0.09 -0.00 -0.04 1.80 1.40 1lpvA10 ARG 32 HG2 -0.30 0.11 0.02 -0.04 1.67 1.46 1lpvA10 ARG 32 HG3 -0.25 0.25 0.06 -0.04 1.67 1.68 1lpvA10 ARG 32 HD2 -0.17 -0.27 -0.24 -0.04 3.22 2.50 1lpvA10 ARG 32 HD3 -0.33 0.10 -0.20 -0.04 3.22 2.75 1lpvA10 TYR 33 H -0.10 -0.14 -0.90 -0.55 8.29 6.60 1lpvA10 TYR 33 HA 0.01 0.22 0.81 -0.75 4.56 4.85 1lpvA10 TYR 33 HB2 -0.03 -0.05 -0.10 -0.04 3.06 2.84 1lpvA10 TYR 33 HB3 -0.01 0.03 0.08 -0.04 2.98 3.03 1lpvA10 TYR 33 HD2 -0.03 0.03 -0.03 -0.04 7.15 7.09 1lpvA10 TYR 33 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.74 1lpvA10 CYS 34 H 0.07 0.18 -0.11 -0.55 8.50 8.09 1lpvA10 CYS 34 HA 0.08 0.03 0.35 -0.75 4.58 4.28 1lpvA10 CYS 34 HB2 0.20 -0.06 0.27 -0.04 2.97 3.33 1lpvA10 CYS 34 HB3 0.21 0.08 0.08 -0.04 2.97 3.29 1lpvA10 THR 35 H 0.12 -0.05 0.25 -0.55 8.28 8.05 1lpvA10 THR 35 HA 0.08 0.23 0.80 -0.75 4.39 4.75 1lpvA10 THR 35 HB 0.05 -0.00 0.12 -0.04 4.32 4.45 1lpvA10 THR 35 HG23 0.06 0.13 -0.25 -0.04 1.22 1.12 1lpvA10 CYS 36 H 0.16 -0.09 0.19 -0.55 8.50 8.21 1lpvA10 CYS 36 HA 0.07 0.15 0.38 -0.75 4.58 4.43 1lpvA10 CYS 36 HB2 0.04 0.08 0.19 -0.04 2.97 3.24 1lpvA10 CYS 36 HB3 0.23 0.07 0.21 -0.04 2.97 3.43 1lpvA10 GLU 37 H 0.02 0.20 0.20 -0.55 8.60 8.47 1lpvA10 GLU 37 HA 0.02 0.19 0.55 -0.75 4.29 4.29 1lpvA10 GLU 37 HB2 0.01 0.01 0.18 -0.04 2.09 2.24 1lpvA10 GLU 37 HB3 -0.01 0.04 0.05 -0.04 1.99 2.04 1lpvA10 GLU 37 HG2 0.00 0.01 0.11 -0.04 2.34 2.43 1lpvA10 GLU 37 HG3 0.01 0.04 0.11 -0.04 2.34 2.45 1lpvA10 LYS 38 H -0.01 -0.00 -0.41 -0.55 8.42 7.44 1lpvA10 LYS 38 HA -0.02 0.25 0.72 -0.75 4.32 4.51 1lpvA10 LYS 38 HB2 -0.11 -0.08 0.05 -0.04 1.87 1.69 1lpvA10 LYS 38 HB3 -0.09 0.04 -0.01 -0.04 1.79 1.68 1lpvA10 LYS 38 HG2 -0.05 0.05 0.04 -0.04 1.46 1.46 1lpvA10 LYS 38 HG3 -0.06 -0.04 -0.09 -0.04 1.46 1.23 1lpvA10 LYS 38 HD2 -0.13 0.07 0.07 -0.04 1.69 1.66 1lpvA10 LYS 38 HD3 -0.07 0.03 0.02 -0.04 1.68 1.61 1lpvA10 LYS 38 HE2 -0.10 -0.10 -0.01 -0.04 2.99 2.75 1lpvA10 LYS 38 HE3 -0.22 0.01 -0.01 -0.04 2.99 2.73 1lpvA10 CYS 39 H 0.04 0.04 -0.25 -0.55 8.50 7.78 1lpvA10 CYS 39 HA 0.04 0.18 0.55 -0.75 4.58 4.59 1lpvA10 CYS 39 HB2 0.13 -0.07 -0.05 -0.04 2.97 2.94 1lpvA10 CYS 39 HB3 0.10 0.17 -0.20 -0.04 2.97 3.00 1lpvA10 ARG 40 H 0.04 0.28 -0.19 -0.55 8.46 8.04 1lpvA10 ARG 40 HA 0.04 0.10 0.37 -0.75 4.34 4.09 1lpvA10 ARG 40 HB2 0.03 -0.01 0.12 -0.04 1.90 1.99 1lpvA10 ARG 40 HB3 0.02 0.02 -0.04 -0.04 1.80 1.77 1lpvA10 ARG 40 HG2 0.04 -0.01 0.03 -0.04 1.67 1.68 1lpvA10 ARG 40 HG3 0.05 -0.05 -0.01 -0.04 1.67 1.62 1lpvA10 ARG 40 HD2 0.04 0.22 0.13 -0.04 3.22 3.57 1lpvA10 ARG 40 HD3 0.03 -0.09 0.01 -0.04 3.22 3.13 1lpvA10 LEU 41 H 0.01 0.11 -0.56 -0.55 8.37 7.38 1lpvA10 LEU 41 HA 0.01 0.07 0.32 -0.75 4.35 3.99 1lpvA10 LEU 41 HB2 -0.00 -0.00 0.11 -0.04 1.64 1.70 1lpvA10 LEU 41 HB3 -0.00 0.22 0.19 -0.04 1.64 2.01 1lpvA10 LEU 41 HG -0.01 0.09 -0.31 -0.04 1.64 1.37 1lpvA10 LEU 41 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1lpvA10 LEU 41 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.85 1lpvA10 THR 42 H 0.01 0.09 -0.88 -0.55 8.28 6.96 1lpvA10 THR 42 HA 0.00 0.07 0.41 -0.75 4.39 4.12 1lpvA10 THR 42 HB 0.02 0.19 0.21 -0.04 4.32 4.70 1lpvA10 THR 42 HG23 0.01 -0.04 -0.19 -0.04 1.22 0.96 1lpvA10 ALA 43 H 0.02 0.50 0.06 -0.55 8.40 8.43 1lpvA10 ALA 43 HA 0.02 -0.03 0.31 -0.75 4.34 3.89 1lpvA10 ALA 43 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1lpvA10 ASP 44 H 0.02 0.24 -1.05 -0.55 8.40 7.05 1lpvA10 ASP 44 HA 0.01 -0.01 0.46 -0.75 4.63 4.34 1lpvA10 ASP 44 HB2 0.01 0.16 0.06 -0.04 2.71 2.91 1lpvA10 ASP 44 HB3 0.01 0.15 0.09 -0.04 2.70 2.90 1lpvA10 ARG 45 H 0.01 0.48 0.04 -0.55 8.46 8.43 1lpvA10 ARG 45 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 1lpvA10 ARG 45 HB2 0.00 0.14 0.32 -0.04 1.90 2.33 1lpvA10 ARG 45 HB3 0.00 -0.06 0.02 -0.04 1.80 1.72 1lpvA10 ARG 45 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.57 1lpvA10 ARG 45 HG3 0.00 -0.01 0.09 -0.04 1.67 1.70 1lpvA10 ARG 45 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.20 1lpvA10 ARG 45 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.10 1lpvA10 GLN 46 H 0.01 0.30 -0.59 -0.55 8.47 7.64 1lpvA10 GLN 46 HA 0.01 -0.07 0.27 -0.75 4.36 3.82 1lpvA10 GLN 46 HB2 0.01 -0.06 0.06 -0.04 2.15 2.13 1lpvA10 GLN 46 HB3 0.01 0.12 0.04 -0.04 2.02 2.15 1lpvA10 GLN 46 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1lpvA10 GLN 46 HG3 0.01 -0.01 0.06 -0.04 2.39 2.40 1lpvA10 GLN 46 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 1lpvA10 GLN 46 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 1lpvA10 ARG 47 H 0.01 0.50 -0.44 -0.55 8.46 7.97 1lpvA10 ARG 47 HA 0.01 -0.05 0.47 -0.75 4.34 4.01 1lpvA10 ARG 47 HB2 0.01 0.27 0.23 -0.04 1.90 2.36 1lpvA10 ARG 47 HB3 0.01 -0.11 0.11 -0.04 1.80 1.77 1lpvA10 ARG 47 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 1lpvA10 ARG 47 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1lpvA10 ARG 47 HD2 0.01 0.04 0.05 -0.04 3.22 3.28 1lpvA10 ARG 47 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1lpvA10 VAL 48 H 0.00 0.21 0.21 -0.55 8.24 8.11 1lpvA10 VAL 48 HA 0.00 0.15 0.94 -0.75 4.13 4.47 1lpvA10 VAL 48 HB 0.00 -0.03 0.24 -0.04 2.12 2.29 1lpvA10 VAL 48 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1lpvA10 VAL 48 HG23 0.00 0.03 -0.20 -0.04 0.95 0.74 1lpvA10 MET 49 H 0.00 0.18 0.08 -0.55 8.47 8.18 1lpvA10 MET 49 HA 0.00 0.21 0.88 -0.75 4.52 4.86 1lpvA10 MET 49 HB2 0.00 -0.01 -0.04 -0.04 2.15 2.06 1lpvA10 MET 49 HB3 0.00 -0.00 -0.04 -0.04 2.03 1.95 1lpvA10 MET 49 HG2 0.00 -0.03 0.00 -0.04 2.63 2.57 1lpvA10 MET 49 HG3 0.00 0.03 0.10 -0.04 2.56 2.66 1lpvA10 MET 49 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 1lpvA10 ALA 50 H 0.00 0.07 0.13 -0.55 8.40 8.06 1lpvA10 ALA 50 HA 0.00 0.19 0.87 -0.75 4.34 4.64 1lpvA10 ALA 50 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1lpvA10 LEU 51 H 0.00 0.23 0.10 -0.55 8.37 8.15 1lpvA10 LEU 51 HA 0.00 0.15 0.91 -0.75 4.35 4.66 1lpvA10 LEU 51 HB2 0.00 0.01 -0.14 -0.04 1.64 1.48 1lpvA10 LEU 51 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 1lpvA10 LEU 51 HG -0.00 -0.07 0.00 -0.04 1.64 1.53 1lpvA10 LEU 51 HD13 0.00 0.03 -0.05 -0.04 0.93 0.87 1lpvA10 LEU 51 HD23 0.00 0.01 -0.05 -0.04 0.89 0.80 1lpvA10 GLN 52 H -0.00 0.16 0.03 -0.55 8.47 8.11 1lpvA10 GLN 52 HA -0.00 0.25 0.72 -0.75 4.36 4.57 1lpvA10 GLN 52 HB2 -0.00 0.02 -0.20 -0.04 2.15 1.93 1lpvA10 GLN 52 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1lpvA10 GLN 52 HG2 -0.00 -0.00 0.01 -0.04 2.40 2.37 1lpvA10 GLN 52 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 1lpvA10 GLN 52 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1lpvA10 GLN 52 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62