============================================================================= 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 -26.788 -4.864 -15.024 -99.200 -91.000 HIS 25 0.900 -28.124 6.363 -9.926 -99.200 -91.000 TYR 28 0.840 -33.789 10.344 -9.716 -99.200 -91.000 PHE 31 1.000 -28.620 -1.168 -14.410 -99.200 -91.000 TYR 33 0.840 -36.097 -0.776 -6.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpvA6 SER 1 HA -0.00 -0.09 0.16 -0.75 4.49 3.80 1lpvA6 SER 1 HB2 -0.00 0.01 0.03 -0.04 3.95 3.94 1lpvA6 SER 1 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 1lpvA6 ILE 2 H -0.00 0.09 0.07 -0.55 8.25 7.86 1lpvA6 ILE 2 HA -0.00 0.08 0.44 -0.75 4.18 3.95 1lpvA6 ILE 2 HB -0.00 -0.04 0.10 -0.04 1.89 1.90 1lpvA6 ILE 2 HG12 -0.00 -0.00 0.07 -0.04 1.49 1.52 1lpvA6 ILE 2 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.20 1lpvA6 ILE 2 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1lpvA6 ILE 2 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 1lpvA6 SER 3 H -0.00 -0.02 -0.32 -0.55 8.46 7.57 1lpvA6 SER 3 HA -0.01 0.25 0.85 -0.75 4.49 4.83 1lpvA6 SER 3 HB2 -0.00 -0.02 -0.12 -0.04 3.95 3.77 1lpvA6 SER 3 HB3 -0.00 -0.07 0.13 -0.04 3.93 3.94 1lpvA6 PRO 4 HA -0.01 0.01 0.45 -0.51 4.44 4.39 1lpvA6 PRO 4 HB2 -0.01 0.00 0.04 -0.04 2.28 2.28 1lpvA6 PRO 4 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1lpvA6 PRO 4 HG2 -0.01 0.08 0.10 -0.04 2.03 2.15 1lpvA6 PRO 4 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1lpvA6 PRO 4 HD2 -0.01 0.10 0.09 -0.04 3.68 3.83 1lpvA6 PRO 4 HD3 -0.01 0.35 -0.43 -0.04 3.65 3.52 1lpvA6 ARG 5 H -0.01 0.12 0.15 -0.55 8.46 8.17 1lpvA6 ARG 5 HA -0.01 0.13 0.47 -0.75 4.34 4.17 1lpvA6 ARG 5 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.95 1lpvA6 ARG 5 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 1lpvA6 ARG 5 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.66 1lpvA6 ARG 5 HG3 -0.00 0.07 -0.03 -0.04 1.67 1.66 1lpvA6 ARG 5 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1lpvA6 ARG 5 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 1lpvA6 THR 6 H -0.01 0.03 -0.48 -0.55 8.28 7.27 1lpvA6 THR 6 HA -0.01 0.20 0.78 -0.75 4.39 4.60 1lpvA6 THR 6 HB -0.01 0.05 -0.01 -0.04 4.32 4.31 1lpvA6 THR 6 HG23 -0.01 0.06 -0.23 -0.04 1.22 0.99 1lpvA6 PRO 7 HA -0.02 0.18 0.45 -0.51 4.44 4.54 1lpvA6 PRO 7 HB2 -0.03 -0.09 -0.02 -0.04 2.28 2.11 1lpvA6 PRO 7 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 1lpvA6 PRO 7 HG2 -0.02 -0.03 0.14 -0.04 2.03 2.08 1lpvA6 PRO 7 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 1lpvA6 PRO 7 HD2 -0.01 0.08 0.18 -0.04 3.68 3.88 1lpvA6 PRO 7 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 1lpvA6 PRO 8 HA -0.02 0.07 0.38 -0.51 4.44 4.36 1lpvA6 PRO 8 HB2 -0.01 -0.02 0.14 -0.04 2.28 2.35 1lpvA6 PRO 8 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1lpvA6 PRO 8 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 1lpvA6 PRO 8 HG3 -0.01 0.09 0.11 -0.04 2.03 2.17 1lpvA6 PRO 8 HD2 -0.02 0.03 0.17 -0.04 3.68 3.82 1lpvA6 PRO 8 HD3 -0.01 0.41 0.33 -0.04 3.65 4.33 1lpvA6 ASN 9 H -0.03 0.50 0.13 -0.55 8.53 8.58 1lpvA6 ASN 9 HA -0.07 -0.31 0.27 -0.75 4.76 3.89 1lpvA6 ASN 9 HB2 -0.06 -0.29 0.15 -0.04 2.88 2.64 1lpvA6 ASN 9 HB3 -0.04 0.17 0.08 -0.04 2.79 2.96 1lpvA6 ASN 9 HD21 -0.05 -0.00 0.03 -0.04 7.03 6.97 1lpvA6 ASN 9 HD22 -0.04 -0.00 -0.08 -0.04 7.74 7.58 1lpvA6 CYS 10 H -0.11 -0.25 0.13 -0.55 8.50 7.72 1lpvA6 CYS 10 HA 0.03 0.21 0.46 -0.75 4.58 4.52 1lpvA6 CYS 10 HB2 0.07 0.03 0.12 -0.04 2.97 3.15 1lpvA6 CYS 10 HB3 -0.05 -0.08 0.09 -0.04 2.97 2.88 1lpvA6 ALA 11 H 0.03 0.19 0.17 -0.55 8.40 8.24 1lpvA6 ALA 11 HA -0.02 0.23 0.61 -0.75 4.34 4.40 1lpvA6 ALA 11 HB3 0.00 0.06 0.05 -0.04 1.41 1.49 1lpvA6 ARG 12 H 0.05 0.11 0.06 -0.55 8.46 8.13 1lpvA6 ARG 12 HA 0.05 0.11 0.33 -0.75 4.34 4.07 1lpvA6 ARG 12 HB2 0.06 0.10 0.09 -0.04 1.90 2.11 1lpvA6 ARG 12 HB3 0.12 -0.18 -0.02 -0.04 1.80 1.68 1lpvA6 ARG 12 HG2 0.14 -0.23 -0.76 -0.04 1.67 0.78 1lpvA6 ARG 12 HG3 0.18 -0.09 -0.09 -0.04 1.67 1.62 1lpvA6 ARG 12 HD2 0.05 -0.07 -0.04 -0.04 3.22 3.12 1lpvA6 ARG 12 HD3 0.03 0.20 -0.09 -0.04 3.22 3.32 1lpvA6 CYS 13 H 0.05 0.02 -0.52 -0.55 8.50 7.50 1lpvA6 CYS 13 HA -1.37 0.14 0.60 -0.75 4.58 3.19 1lpvA6 CYS 13 HB2 0.15 0.05 0.03 -0.04 2.97 3.16 1lpvA6 CYS 13 HB3 0.43 -0.13 -0.03 -0.04 2.97 3.21 1lpvA6 ARG 14 H -0.09 0.13 -0.45 -0.55 8.46 7.50 1lpvA6 ARG 14 HA -0.09 0.24 0.54 -0.75 4.34 4.27 1lpvA6 ARG 14 HB2 -0.05 0.03 0.14 -0.04 1.90 1.98 1lpvA6 ARG 14 HB3 -0.05 0.03 0.46 -0.04 1.80 2.19 1lpvA6 ARG 14 HG2 -0.06 -0.01 -0.32 -0.04 1.67 1.24 1lpvA6 ARG 14 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.55 1lpvA6 ARG 14 HD2 -0.03 -0.31 0.10 -0.04 3.22 2.93 1lpvA6 ARG 14 HD3 -0.07 -0.01 -0.15 -0.04 3.22 2.95 1lpvA6 ASN 15 H -0.15 0.27 -0.59 -0.55 8.53 7.52 1lpvA6 ASN 15 HA -0.13 0.11 0.39 -0.75 4.76 4.37 1lpvA6 ASN 15 HB2 0.02 0.11 0.01 -0.04 2.88 2.98 1lpvA6 ASN 15 HB3 -0.26 -0.13 -0.10 -0.04 2.79 2.27 1lpvA6 ASN 15 HD21 -0.02 0.19 0.02 -0.04 7.03 7.18 1lpvA6 ASN 15 HD22 -0.01 -0.09 -0.28 -0.04 7.74 7.32 1lpvA6 HIS 16 H -0.19 0.16 -0.22 -0.55 8.41 7.61 1lpvA6 HIS 16 HA -0.05 0.16 0.68 -0.75 4.63 4.66 1lpvA6 HIS 16 HB2 -0.53 0.01 0.04 -0.04 3.26 2.74 1lpvA6 HIS 16 HB3 0.13 0.03 0.07 -0.04 3.20 3.39 1lpvA6 HIS 16 HD2 -0.57 0.05 0.02 -0.04 6.97 6.44 1lpvA6 HIS 16 HE1 0.15 -0.04 0.03 -0.04 7.75 7.84 1lpvA6 GLY 17 H -0.10 0.05 -0.32 -0.55 8.43 7.51 1lpvA6 GLY 17 HA2 -0.03 0.07 0.23 -0.51 4.01 3.76 1lpvA6 GLY 17 HA3 0.01 0.19 0.90 -0.51 4.01 4.60 1lpvA6 LEU 18 H -0.10 0.25 0.24 -0.55 8.37 8.21 1lpvA6 LEU 18 HA 0.03 0.20 0.77 -0.75 4.35 4.61 1lpvA6 LEU 18 HB2 -0.13 0.14 0.08 -0.04 1.64 1.70 1lpvA6 LEU 18 HB3 -0.03 -0.26 -0.23 -0.04 1.64 1.08 1lpvA6 LEU 18 HG 0.38 -0.12 -0.00 -0.04 1.64 1.85 1lpvA6 LEU 18 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 1lpvA6 LEU 18 HD23 0.20 0.05 -0.10 -0.04 0.89 1.00 1lpvA6 LYS 19 H 0.00 0.23 -0.03 -0.55 8.42 8.06 1lpvA6 LYS 19 HA -0.06 0.04 0.70 -0.75 4.32 4.26 1lpvA6 LYS 19 HB2 -0.02 0.07 -0.34 -0.04 1.87 1.53 1lpvA6 LYS 19 HB3 -0.02 0.04 0.16 -0.04 1.79 1.93 1lpvA6 LYS 19 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.44 1lpvA6 LYS 19 HG3 -0.04 -0.10 0.02 -0.04 1.46 1.30 1lpvA6 LYS 19 HD2 -0.04 -0.03 0.05 -0.04 1.69 1.63 1lpvA6 LYS 19 HD3 -0.04 0.26 0.29 -0.04 1.68 2.15 1lpvA6 LYS 19 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1lpvA6 LYS 19 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 1lpvA6 ILE 20 H -0.15 0.04 0.09 -0.55 8.25 7.68 1lpvA6 ILE 20 HA -0.09 0.33 0.79 -0.75 4.18 4.45 1lpvA6 ILE 20 HB -0.20 0.18 0.08 -0.04 1.89 1.91 1lpvA6 ILE 20 HG12 -0.42 0.00 -0.42 -0.04 1.49 0.62 1lpvA6 ILE 20 HG13 -1.45 0.12 -0.10 -0.04 1.21 -0.26 1lpvA6 ILE 20 HG23 -0.14 0.00 -0.08 -0.04 0.93 0.67 1lpvA6 ILE 20 HD13 -0.79 -0.04 0.06 -0.04 0.88 0.07 1lpvA6 THR 21 H -0.11 -0.02 -0.02 -0.55 8.28 7.58 1lpvA6 THR 21 HA -0.06 0.07 -0.04 -0.75 4.39 3.61 1lpvA6 THR 21 HB -0.07 0.10 0.29 -0.04 4.32 4.60 1lpvA6 THR 21 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 1lpvA6 LEU 22 H -0.24 -0.21 -0.47 -0.55 8.37 6.90 1lpvA6 LEU 22 HA -0.06 -0.19 0.18 -0.75 4.35 3.52 1lpvA6 LEU 22 HB2 -0.02 -0.23 -0.48 -0.04 1.64 0.87 1lpvA6 LEU 22 HB3 -0.02 0.65 -0.19 -0.04 1.64 2.04 1lpvA6 LEU 22 HG 0.05 -0.04 -0.01 -0.04 1.64 1.60 1lpvA6 LEU 22 HD13 0.02 0.04 0.09 -0.04 0.93 1.04 1lpvA6 LEU 22 HD23 0.18 -0.05 0.08 -0.04 0.89 1.06 1lpvA6 LYS 23 H -0.08 0.11 -0.83 -0.55 8.42 7.07 1lpvA6 LYS 23 HA -0.02 0.10 0.59 -0.75 4.32 4.24 1lpvA6 LYS 23 HB2 -0.05 0.01 0.03 -0.04 1.87 1.82 1lpvA6 LYS 23 HB3 -0.05 -0.00 -0.00 -0.04 1.79 1.69 1lpvA6 LYS 23 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1lpvA6 LYS 23 HG3 -0.03 0.13 -0.03 -0.04 1.46 1.49 1lpvA6 LYS 23 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 1lpvA6 LYS 23 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 1lpvA6 LYS 23 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 1lpvA6 LYS 23 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 1lpvA6 GLY 24 H -0.02 0.21 0.13 -0.55 8.43 8.21 1lpvA6 GLY 24 HA2 -0.05 -0.01 0.32 -0.51 4.01 3.76 1lpvA6 GLY 24 HA3 -0.12 0.07 0.35 -0.51 4.01 3.80 1lpvA6 HIS 25 H 0.07 0.10 -0.35 -0.55 8.41 7.68 1lpvA6 HIS 25 HA -0.10 0.28 0.71 -0.75 4.63 4.76 1lpvA6 HIS 25 HB2 -0.04 0.20 -0.46 -0.04 3.26 2.91 1lpvA6 HIS 25 HB3 -0.01 0.01 -0.09 -0.04 3.20 3.06 1lpvA6 HIS 25 HD2 0.10 0.19 -0.18 -0.04 6.97 7.04 1lpvA6 HIS 25 HE1 0.09 -0.13 -0.04 -0.04 7.75 7.62 1lpvA6 LYS 26 H 0.10 0.11 0.03 -0.55 8.42 8.11 1lpvA6 LYS 26 HA -0.11 0.02 0.38 -0.75 4.32 3.86 1lpvA6 LYS 26 HB2 0.01 0.09 -0.39 -0.04 1.87 1.54 1lpvA6 LYS 26 HB3 -0.03 0.10 0.15 -0.04 1.79 1.96 1lpvA6 LYS 26 HG2 0.01 0.02 0.08 -0.04 1.46 1.52 1lpvA6 LYS 26 HG3 0.05 -0.05 0.00 -0.04 1.46 1.42 1lpvA6 LYS 26 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1lpvA6 LYS 26 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 1lpvA6 LYS 26 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1lpvA6 LYS 26 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1lpvA6 ARG 27 H -0.01 0.20 0.33 -0.55 8.46 8.43 1lpvA6 ARG 27 HA -0.22 0.04 0.38 -0.75 4.34 3.79 1lpvA6 ARG 27 HB2 -0.01 -0.02 0.17 -0.04 1.90 1.99 1lpvA6 ARG 27 HB3 0.09 0.07 0.11 -0.04 1.80 2.03 1lpvA6 ARG 27 HG2 -0.25 0.02 -0.15 -0.04 1.67 1.25 1lpvA6 ARG 27 HG3 -0.13 -0.01 0.08 -0.04 1.67 1.57 1lpvA6 ARG 27 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 1lpvA6 ARG 27 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.11 1lpvA6 TYR 28 H 0.17 0.56 -0.72 -0.55 8.29 7.75 1lpvA6 TYR 28 HA -0.09 0.11 0.34 -0.75 4.56 4.17 1lpvA6 TYR 28 HB2 -0.05 -0.18 -0.08 -0.04 3.06 2.71 1lpvA6 TYR 28 HB3 0.12 -0.03 0.03 -0.04 2.98 3.06 1lpvA6 TYR 28 HD2 -0.01 0.03 0.02 -0.04 7.15 7.15 1lpvA6 TYR 28 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.76 1lpvA6 CYS 29 H -0.44 0.93 -0.66 -0.55 8.50 7.78 1lpvA6 CYS 29 HA 0.07 -0.05 0.40 -0.75 4.58 4.25 1lpvA6 CYS 29 HB2 -0.47 -0.03 0.12 -0.04 2.97 2.55 1lpvA6 CYS 29 HB3 -0.18 0.04 0.14 -0.04 2.97 2.93 1lpvA6 LYS 30 H 0.13 0.19 0.20 -0.55 8.42 8.39 1lpvA6 LYS 30 HA -0.22 0.15 0.32 -0.75 4.32 3.82 1lpvA6 LYS 30 HB2 -0.10 0.05 0.17 -0.04 1.87 1.94 1lpvA6 LYS 30 HB3 -1.00 -0.04 0.00 -0.04 1.79 0.71 1lpvA6 LYS 30 HG2 -0.32 0.03 0.13 -0.04 1.46 1.26 1lpvA6 LYS 30 HG3 -0.19 0.04 0.05 -0.04 1.46 1.33 1lpvA6 LYS 30 HD2 -1.14 -0.05 -0.09 -0.04 1.69 0.36 1lpvA6 LYS 30 HD3 -0.37 0.02 -0.00 -0.04 1.68 1.29 1lpvA6 LYS 30 HE2 -0.10 -0.00 0.00 -0.04 2.99 2.84 1lpvA6 LYS 30 HE3 -0.12 0.01 -0.03 -0.04 2.99 2.81 1lpvA6 PHE 31 H 0.22 -0.08 -0.75 -0.55 8.34 7.18 1lpvA6 PHE 31 HA -0.09 0.17 0.65 -0.75 4.62 4.59 1lpvA6 PHE 31 HB2 -0.01 -0.16 -0.46 -0.04 3.15 2.48 1lpvA6 PHE 31 HB3 -0.04 0.05 -0.00 -0.04 3.06 3.02 1lpvA6 PHE 31 HD2 -0.37 -0.09 -0.03 -0.04 7.28 6.76 1lpvA6 PHE 31 HE2 -0.54 0.04 -0.01 -0.04 7.38 6.82 1lpvA6 PHE 31 HZ -0.04 0.10 -0.06 -0.04 7.32 7.27 1lpvA6 ARG 32 H -0.14 1.10 -0.34 -0.55 8.46 8.53 1lpvA6 ARG 32 HA -0.19 -0.10 0.29 -0.75 4.34 3.59 1lpvA6 ARG 32 HB2 -0.58 -0.10 -0.02 -0.04 1.90 1.16 1lpvA6 ARG 32 HB3 -0.33 0.23 0.16 -0.04 1.80 1.81 1lpvA6 ARG 32 HG2 -1.35 0.02 -0.39 -0.04 1.67 -0.09 1lpvA6 ARG 32 HG3 -0.77 0.00 -0.06 -0.04 1.67 0.80 1lpvA6 ARG 32 HD2 -0.23 0.15 -0.06 -0.04 3.22 3.04 1lpvA6 ARG 32 HD3 -0.21 -0.30 -0.26 -0.04 3.22 2.41 1lpvA6 TYR 33 H -0.09 0.00 -0.79 -0.55 8.29 6.87 1lpvA6 TYR 33 HA 0.01 0.21 0.83 -0.75 4.56 4.86 1lpvA6 TYR 33 HB2 -0.04 -0.02 -0.06 -0.04 3.06 2.90 1lpvA6 TYR 33 HB3 -0.02 -0.00 0.09 -0.04 2.98 3.01 1lpvA6 TYR 33 HD2 -0.03 0.05 0.00 -0.04 7.15 7.14 1lpvA6 TYR 33 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1lpvA6 CYS 34 H 0.08 0.29 -0.14 -0.55 8.50 8.18 1lpvA6 CYS 34 HA 0.07 0.03 0.37 -0.75 4.58 4.30 1lpvA6 CYS 34 HB2 0.18 -0.06 0.23 -0.04 2.97 3.28 1lpvA6 CYS 34 HB3 0.21 0.06 0.07 -0.04 2.97 3.27 1lpvA6 THR 35 H 0.12 -0.05 0.24 -0.55 8.28 8.04 1lpvA6 THR 35 HA 0.08 0.22 0.78 -0.75 4.39 4.71 1lpvA6 THR 35 HB 0.05 -0.01 0.13 -0.04 4.32 4.45 1lpvA6 THR 35 HG23 0.06 0.07 -0.11 -0.04 1.22 1.19 1lpvA6 CYS 36 H 0.16 -0.09 0.19 -0.55 8.50 8.21 1lpvA6 CYS 36 HA 0.08 0.16 0.38 -0.75 4.58 4.44 1lpvA6 CYS 36 HB2 0.06 0.07 0.20 -0.04 2.97 3.26 1lpvA6 CYS 36 HB3 0.24 0.08 0.20 -0.04 2.97 3.44 1lpvA6 GLU 37 H 0.02 0.21 0.19 -0.55 8.60 8.48 1lpvA6 GLU 37 HA 0.02 0.21 0.60 -0.75 4.29 4.36 1lpvA6 GLU 37 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1lpvA6 GLU 37 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1lpvA6 GLU 37 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 1lpvA6 GLU 37 HG3 0.01 0.01 0.14 -0.04 2.34 2.46 1lpvA6 LYS 38 H 0.01 0.01 -0.32 -0.55 8.42 7.56 1lpvA6 LYS 38 HA -0.02 0.25 0.71 -0.75 4.32 4.51 1lpvA6 LYS 38 HB2 -0.08 -0.02 0.04 -0.04 1.87 1.76 1lpvA6 LYS 38 HB3 -0.10 -0.00 -0.05 -0.04 1.79 1.60 1lpvA6 LYS 38 HG2 -0.10 0.10 0.04 -0.04 1.46 1.47 1lpvA6 LYS 38 HG3 -0.05 -0.01 0.09 -0.04 1.46 1.45 1lpvA6 LYS 38 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 1lpvA6 LYS 38 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.59 1lpvA6 LYS 38 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 1lpvA6 LYS 38 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 1lpvA6 CYS 39 H 0.05 0.02 -0.30 -0.55 8.50 7.72 1lpvA6 CYS 39 HA 0.05 0.14 0.53 -0.75 4.58 4.55 1lpvA6 CYS 39 HB2 0.14 -0.09 -0.05 -0.04 2.97 2.93 1lpvA6 CYS 39 HB3 0.11 0.18 -0.19 -0.04 2.97 3.03 1lpvA6 ARG 40 H 0.05 0.32 -0.14 -0.55 8.46 8.13 1lpvA6 ARG 40 HA 0.04 0.10 0.34 -0.75 4.34 4.07 1lpvA6 ARG 40 HB2 0.04 0.13 0.15 -0.04 1.90 2.18 1lpvA6 ARG 40 HB3 0.03 0.02 -0.05 -0.04 1.80 1.75 1lpvA6 ARG 40 HG2 0.04 -0.01 0.03 -0.04 1.67 1.69 1lpvA6 ARG 40 HG3 0.05 -0.04 -0.00 -0.04 1.67 1.64 1lpvA6 ARG 40 HD2 0.05 -0.05 0.17 -0.04 3.22 3.34 1lpvA6 ARG 40 HD3 0.04 0.10 0.06 -0.04 3.22 3.38 1lpvA6 LEU 41 H 0.02 -0.00 -0.73 -0.55 8.37 7.11 1lpvA6 LEU 41 HA 0.01 0.09 0.33 -0.75 4.35 4.02 1lpvA6 LEU 41 HB2 0.00 0.14 0.17 -0.04 1.64 1.92 1lpvA6 LEU 41 HB3 0.00 -0.16 0.06 -0.04 1.64 1.50 1lpvA6 LEU 41 HG -0.01 0.01 0.00 -0.04 1.64 1.60 1lpvA6 LEU 41 HD13 -0.01 -0.01 -0.28 -0.04 0.93 0.59 1lpvA6 LEU 41 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.80 1lpvA6 THR 42 H 0.01 0.19 -0.63 -0.55 8.28 7.31 1lpvA6 THR 42 HA 0.00 0.04 0.29 -0.75 4.39 3.97 1lpvA6 THR 42 HB 0.02 0.27 0.15 -0.04 4.32 4.72 1lpvA6 THR 42 HG23 0.02 -0.04 -0.15 -0.04 1.22 1.01 1lpvA6 ALA 43 H 0.02 0.40 -0.17 -0.55 8.40 8.11 1lpvA6 ALA 43 HA 0.02 -0.04 0.29 -0.75 4.34 3.86 1lpvA6 ALA 43 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 1lpvA6 ASP 44 H 0.01 0.13 -1.17 -0.55 8.40 6.83 1lpvA6 ASP 44 HA 0.01 -0.02 0.57 -0.75 4.63 4.44 1lpvA6 ASP 44 HB2 0.01 0.12 0.17 -0.04 2.71 2.97 1lpvA6 ASP 44 HB3 0.01 0.03 0.22 -0.04 2.70 2.92 1lpvA6 ARG 45 H 0.01 1.00 0.28 -0.55 8.46 9.19 1lpvA6 ARG 45 HA 0.00 -0.04 0.26 -0.75 4.34 3.81 1lpvA6 ARG 45 HB2 0.00 -0.00 0.13 -0.04 1.90 1.99 1lpvA6 ARG 45 HB3 0.00 -0.02 -0.08 -0.04 1.80 1.66 1lpvA6 ARG 45 HG2 -0.00 0.01 0.03 -0.04 1.67 1.66 1lpvA6 ARG 45 HG3 -0.00 -0.08 -0.04 -0.04 1.67 1.51 1lpvA6 ARG 45 HD2 -0.00 0.02 -0.09 -0.04 3.22 3.11 1lpvA6 ARG 45 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 1lpvA6 GLN 46 H 0.01 0.24 -1.00 -0.55 8.47 7.17 1lpvA6 GLN 46 HA 0.00 -0.05 0.33 -0.75 4.36 3.89 1lpvA6 GLN 46 HB2 0.01 0.25 0.09 -0.04 2.15 2.45 1lpvA6 GLN 46 HB3 0.01 -0.10 -0.00 -0.04 2.02 1.89 1lpvA6 GLN 46 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.25 1lpvA6 GLN 46 HG3 0.01 0.05 -0.06 -0.04 2.39 2.35 1lpvA6 GLN 46 HE21 0.01 0.10 0.04 -0.04 6.97 7.08 1lpvA6 GLN 46 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61 1lpvA6 ARG 47 H 0.01 0.51 -0.00 -0.55 8.46 8.42 1lpvA6 ARG 47 HA 0.00 -0.09 0.37 -0.75 4.34 3.88 1lpvA6 ARG 47 HB2 0.00 -0.09 0.13 -0.04 1.90 1.90 1lpvA6 ARG 47 HB3 0.01 -0.04 0.19 -0.04 1.80 1.91 1lpvA6 ARG 47 HG2 0.01 -0.03 0.17 -0.04 1.67 1.77 1lpvA6 ARG 47 HG3 0.00 0.11 0.02 -0.04 1.67 1.77 1lpvA6 ARG 47 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1lpvA6 ARG 47 HD3 0.00 -0.06 0.07 -0.04 3.22 3.20 1lpvA6 VAL 48 H 0.00 0.31 0.33 -0.55 8.24 8.34 1lpvA6 VAL 48 HA 0.00 0.07 0.72 -0.75 4.13 4.17 1lpvA6 VAL 48 HB 0.00 -0.12 0.09 -0.04 2.12 2.05 1lpvA6 VAL 48 HG13 0.00 -0.02 -0.37 -0.04 0.97 0.54 1lpvA6 VAL 48 HG23 0.00 0.02 0.13 -0.04 0.95 1.06 1lpvA6 MET 49 H 0.00 0.14 0.08 -0.55 8.47 8.14 1lpvA6 MET 49 HA 0.00 0.19 0.92 -0.75 4.52 4.87 1lpvA6 MET 49 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1lpvA6 MET 49 HB3 0.00 0.03 0.07 -0.04 2.03 2.09 1lpvA6 MET 49 HG2 0.00 0.07 -0.03 -0.04 2.63 2.63 1lpvA6 MET 49 HG3 0.00 -0.09 -0.18 -0.04 2.56 2.25 1lpvA6 MET 49 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 1lpvA6 ALA 50 H 0.00 0.18 0.20 -0.55 8.40 8.23 1lpvA6 ALA 50 HA 0.00 0.20 0.86 -0.75 4.34 4.65 1lpvA6 ALA 50 HB3 0.00 0.02 -0.05 -0.04 1.41 1.33 1lpvA6 LEU 51 H 0.00 0.24 0.14 -0.55 8.37 8.21 1lpvA6 LEU 51 HA 0.00 0.13 0.88 -0.75 4.35 4.60 1lpvA6 LEU 51 HB2 0.00 -0.01 -0.02 -0.04 1.64 1.57 1lpvA6 LEU 51 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1lpvA6 LEU 51 HG 0.00 -0.03 0.08 -0.04 1.64 1.65 1lpvA6 LEU 51 HD13 0.00 -0.03 -0.35 -0.04 0.93 0.51 1lpvA6 LEU 51 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 1lpvA6 GLN 52 H 0.00 0.13 0.04 -0.55 8.47 8.10 1lpvA6 GLN 52 HA 0.00 0.24 0.70 -0.75 4.36 4.55 1lpvA6 GLN 52 HB2 -0.00 -0.01 -0.24 -0.04 2.15 1.86 1lpvA6 GLN 52 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1lpvA6 GLN 52 HG2 -0.00 0.01 0.07 -0.04 2.40 2.44 1lpvA6 GLN 52 HG3 -0.00 0.02 -0.02 -0.04 2.39 2.35 1lpvA6 GLN 52 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1lpvA6 GLN 52 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65