============================================================================= 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 -26.679 -4.876 -15.026 -99.200 -91.000 HIS 25 0.900 -28.151 6.379 -9.770 -99.200 -91.000 TYR 28 0.840 -33.852 10.214 -9.361 -99.200 -91.000 PHE 31 1.000 -28.557 -1.185 -14.560 -99.200 -91.000 TYR 33 0.840 -35.850 -0.945 -6.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpvA12 SER 1 HA -0.00 -0.02 0.20 -0.75 4.49 3.91 1lpvA12 SER 1 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 1lpvA12 SER 1 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 1lpvA12 ILE 2 H -0.00 0.14 -0.07 -0.55 8.25 7.76 1lpvA12 ILE 2 HA -0.00 0.06 0.42 -0.75 4.18 3.90 1lpvA12 ILE 2 HB -0.00 0.23 -0.12 -0.04 1.89 1.96 1lpvA12 ILE 2 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.39 1lpvA12 ILE 2 HG13 -0.00 0.01 -0.01 -0.04 1.21 1.16 1lpvA12 ILE 2 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1lpvA12 ILE 2 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1lpvA12 SER 3 H -0.00 0.18 0.08 -0.55 8.46 8.16 1lpvA12 SER 3 HA -0.01 0.22 0.92 -0.75 4.49 4.86 1lpvA12 SER 3 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.89 1lpvA12 SER 3 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 1lpvA12 PRO 4 HA -0.01 0.06 0.48 -0.51 4.44 4.46 1lpvA12 PRO 4 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.21 1lpvA12 PRO 4 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1lpvA12 PRO 4 HG2 -0.01 0.02 0.15 -0.04 2.03 2.15 1lpvA12 PRO 4 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1lpvA12 PRO 4 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 1lpvA12 PRO 4 HD3 -0.01 0.25 0.22 -0.04 3.65 4.08 1lpvA12 ARG 5 H -0.01 0.17 0.13 -0.55 8.46 8.20 1lpvA12 ARG 5 HA -0.01 0.20 0.82 -0.75 4.34 4.60 1lpvA12 ARG 5 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.88 1lpvA12 ARG 5 HB3 -0.01 -0.01 0.16 -0.04 1.80 1.90 1lpvA12 ARG 5 HG2 -0.01 -0.03 0.08 -0.04 1.67 1.67 1lpvA12 ARG 5 HG3 -0.01 0.03 0.17 -0.04 1.67 1.81 1lpvA12 ARG 5 HD2 -0.01 0.05 0.02 -0.04 3.22 3.24 1lpvA12 ARG 5 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1lpvA12 THR 6 H -0.01 0.07 -0.34 -0.55 8.28 7.45 1lpvA12 THR 6 HA -0.01 0.22 0.85 -0.75 4.39 4.70 1lpvA12 THR 6 HB -0.01 0.01 0.14 -0.04 4.32 4.42 1lpvA12 THR 6 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 1lpvA12 PRO 7 HA -0.01 0.05 0.45 -0.51 4.44 4.41 1lpvA12 PRO 7 HB2 -0.02 0.06 0.03 -0.04 2.28 2.31 1lpvA12 PRO 7 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.01 1lpvA12 PRO 7 HG2 -0.03 0.07 -0.08 -0.04 2.03 1.96 1lpvA12 PRO 7 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 1lpvA12 PRO 7 HD2 -0.02 0.28 -0.63 -0.04 3.68 3.27 1lpvA12 PRO 7 HD3 -0.01 -0.01 -0.11 -0.04 3.65 3.47 1lpvA12 PRO 8 HA -0.02 0.13 0.37 -0.51 4.44 4.42 1lpvA12 PRO 8 HB2 -0.01 -0.11 0.11 -0.04 2.28 2.23 1lpvA12 PRO 8 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1lpvA12 PRO 8 HG2 -0.02 0.18 -0.01 -0.04 2.03 2.13 1lpvA12 PRO 8 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1lpvA12 PRO 8 HD2 -0.02 0.08 0.17 -0.04 3.68 3.87 1lpvA12 PRO 8 HD3 -0.01 0.14 0.18 -0.04 3.65 3.91 1lpvA12 ASN 9 H -0.02 0.25 0.06 -0.55 8.53 8.27 1lpvA12 ASN 9 HA -0.07 -0.32 0.20 -0.75 4.76 3.81 1lpvA12 ASN 9 HB2 -0.06 -0.23 0.11 -0.04 2.88 2.66 1lpvA12 ASN 9 HB3 -0.04 0.45 -0.38 -0.04 2.79 2.77 1lpvA12 ASN 9 HD21 -0.02 0.01 -0.14 -0.04 7.03 6.84 1lpvA12 ASN 9 HD22 -0.03 0.15 -0.27 -0.04 7.74 7.55 1lpvA12 CYS 10 H -0.11 -0.13 0.09 -0.55 8.50 7.80 1lpvA12 CYS 10 HA 0.04 0.18 0.55 -0.75 4.58 4.60 1lpvA12 CYS 10 HB2 0.08 0.02 0.12 -0.04 2.97 3.14 1lpvA12 CYS 10 HB3 -0.06 -0.05 0.14 -0.04 2.97 2.96 1lpvA12 ALA 11 H 0.04 0.21 0.21 -0.55 8.40 8.31 1lpvA12 ALA 11 HA -0.01 0.21 0.59 -0.75 4.34 4.36 1lpvA12 ALA 11 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 1lpvA12 ARG 12 H 0.06 0.04 -0.02 -0.55 8.46 7.98 1lpvA12 ARG 12 HA 0.07 0.15 0.40 -0.75 4.34 4.21 1lpvA12 ARG 12 HB2 0.08 0.07 0.09 -0.04 1.90 2.10 1lpvA12 ARG 12 HB3 0.14 -0.19 0.00 -0.04 1.80 1.70 1lpvA12 ARG 12 HG2 0.14 -0.22 -0.83 -0.04 1.67 0.71 1lpvA12 ARG 12 HG3 0.19 -0.06 -0.11 -0.04 1.67 1.64 1lpvA12 ARG 12 HD2 0.09 0.27 -0.07 -0.04 3.22 3.47 1lpvA12 ARG 12 HD3 0.08 -0.07 -0.00 -0.04 3.22 3.19 1lpvA12 CYS 13 H 0.09 0.02 -0.32 -0.55 8.50 7.74 1lpvA12 CYS 13 HA -0.90 0.14 0.51 -0.75 4.58 3.57 1lpvA12 CYS 13 HB2 0.11 0.06 0.02 -0.04 2.97 3.13 1lpvA12 CYS 13 HB3 0.42 -0.13 0.01 -0.04 2.97 3.23 1lpvA12 ARG 14 H -0.08 0.19 -0.36 -0.55 8.46 7.66 1lpvA12 ARG 14 HA -0.12 0.10 0.59 -0.75 4.34 4.15 1lpvA12 ARG 14 HB2 -0.07 0.02 0.03 -0.04 1.90 1.85 1lpvA12 ARG 14 HB3 -0.06 0.10 0.14 -0.04 1.80 1.95 1lpvA12 ARG 14 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.62 1lpvA12 ARG 14 HG3 -0.05 -0.15 0.23 -0.04 1.67 1.66 1lpvA12 ARG 14 HD2 -0.06 0.10 0.03 -0.04 3.22 3.25 1lpvA12 ARG 14 HD3 -0.08 -0.01 -0.72 -0.04 3.22 2.37 1lpvA12 ASN 15 H -0.12 0.29 -0.49 -0.55 8.53 7.67 1lpvA12 ASN 15 HA -0.14 0.06 0.27 -0.75 4.76 4.20 1lpvA12 ASN 15 HB2 0.04 0.12 -0.01 -0.04 2.88 2.99 1lpvA12 ASN 15 HB3 -0.26 -0.15 -0.12 -0.04 2.79 2.22 1lpvA12 ASN 15 HD21 0.05 0.37 0.27 -0.04 7.03 7.67 1lpvA12 ASN 15 HD22 0.02 -0.09 -0.03 -0.04 7.74 7.60 1lpvA12 HIS 16 H -0.25 0.14 -0.65 -0.55 8.41 7.10 1lpvA12 HIS 16 HA -0.07 0.14 0.71 -0.75 4.63 4.66 1lpvA12 HIS 16 HB2 -0.79 0.04 0.02 -0.04 3.26 2.50 1lpvA12 HIS 16 HB3 0.07 0.01 0.04 -0.04 3.20 3.29 1lpvA12 HIS 16 HD2 -0.49 0.09 -0.05 -0.04 6.97 6.48 1lpvA12 HIS 16 HE1 0.15 -0.05 0.01 -0.04 7.75 7.82 1lpvA12 GLY 17 H -0.15 0.05 -0.08 -0.55 8.43 7.70 1lpvA12 GLY 17 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 1lpvA12 GLY 17 HA3 -0.02 0.18 0.94 -0.51 4.01 4.60 1lpvA12 LEU 18 H -0.16 0.14 0.25 -0.55 8.37 8.05 1lpvA12 LEU 18 HA 0.00 0.20 0.69 -0.75 4.35 4.49 1lpvA12 LEU 18 HB2 -0.25 0.22 0.05 -0.04 1.64 1.61 1lpvA12 LEU 18 HB3 -0.07 -0.28 -0.28 -0.04 1.64 0.97 1lpvA12 LEU 18 HG 0.34 -0.12 -0.00 -0.04 1.64 1.82 1lpvA12 LEU 18 HD13 0.06 0.02 -0.06 -0.04 0.93 0.90 1lpvA12 LEU 18 HD23 0.17 0.04 -0.09 -0.04 0.89 0.96 1lpvA12 LYS 19 H -0.01 0.23 -0.02 -0.55 8.42 8.06 1lpvA12 LYS 19 HA -0.06 0.04 0.73 -0.75 4.32 4.27 1lpvA12 LYS 19 HB2 -0.03 0.06 -0.30 -0.04 1.87 1.56 1lpvA12 LYS 19 HB3 -0.03 0.05 0.17 -0.04 1.79 1.94 1lpvA12 LYS 19 HG2 -0.03 0.07 -0.03 -0.04 1.46 1.43 1lpvA12 LYS 19 HG3 -0.04 -0.04 0.00 -0.04 1.46 1.34 1lpvA12 LYS 19 HD2 -0.04 -0.09 0.01 -0.04 1.69 1.53 1lpvA12 LYS 19 HD3 -0.05 0.31 0.08 -0.04 1.68 1.98 1lpvA12 LYS 19 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.86 1lpvA12 LYS 19 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 1lpvA12 ILE 20 H -0.15 0.02 0.09 -0.55 8.25 7.66 1lpvA12 ILE 20 HA -0.10 0.33 0.78 -0.75 4.18 4.44 1lpvA12 ILE 20 HB -0.19 0.18 0.10 -0.04 1.89 1.94 1lpvA12 ILE 20 HG12 -0.42 0.01 -0.37 -0.04 1.49 0.66 1lpvA12 ILE 20 HG13 -1.45 0.13 -0.09 -0.04 1.21 -0.23 1lpvA12 ILE 20 HG23 -0.14 -0.00 -0.05 -0.04 0.93 0.69 1lpvA12 ILE 20 HD13 -0.80 -0.05 0.05 -0.04 0.88 0.04 1lpvA12 THR 21 H -0.11 0.01 -0.01 -0.55 8.28 7.62 1lpvA12 THR 21 HA -0.06 0.60 0.15 -0.75 4.39 4.33 1lpvA12 THR 21 HB -0.07 0.06 0.31 -0.04 4.32 4.58 1lpvA12 THR 21 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.15 1lpvA12 LEU 22 H -0.23 -0.08 -0.59 -0.55 8.37 6.92 1lpvA12 LEU 22 HA -0.04 -0.13 0.14 -0.75 4.35 3.57 1lpvA12 LEU 22 HB2 0.00 -0.14 -0.52 -0.04 1.64 0.94 1lpvA12 LEU 22 HB3 -0.02 0.21 -0.82 -0.04 1.64 0.97 1lpvA12 LEU 22 HG 0.02 0.11 0.01 -0.04 1.64 1.74 1lpvA12 LEU 22 HD13 0.11 -0.04 0.09 -0.04 0.93 1.05 1lpvA12 LEU 22 HD23 0.03 0.05 -0.06 -0.04 0.89 0.87 1lpvA12 LYS 23 H -0.06 0.13 -0.95 -0.55 8.42 6.98 1lpvA12 LYS 23 HA -0.01 0.05 0.50 -0.75 4.32 4.11 1lpvA12 LYS 23 HB2 -0.05 0.04 0.04 -0.04 1.87 1.86 1lpvA12 LYS 23 HB3 -0.04 0.02 -0.04 -0.04 1.79 1.70 1lpvA12 LYS 23 HG2 -0.02 -0.01 -0.05 -0.04 1.46 1.34 1lpvA12 LYS 23 HG3 -0.03 0.05 -0.03 -0.04 1.46 1.42 1lpvA12 LYS 23 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 1lpvA12 LYS 23 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1lpvA12 LYS 23 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1lpvA12 LYS 23 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1lpvA12 GLY 24 H 0.00 0.17 0.13 -0.55 8.43 8.19 1lpvA12 GLY 24 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 1lpvA12 GLY 24 HA3 -0.08 0.07 0.34 -0.51 4.01 3.84 1lpvA12 HIS 25 H 0.11 0.09 -0.35 -0.55 8.41 7.71 1lpvA12 HIS 25 HA -0.00 0.30 0.71 -0.75 4.63 4.88 1lpvA12 HIS 25 HB2 -0.02 0.20 -0.49 -0.04 3.26 2.92 1lpvA12 HIS 25 HB3 0.02 -0.02 -0.11 -0.04 3.20 3.05 1lpvA12 HIS 25 HD2 0.11 0.19 -0.15 -0.04 6.97 7.07 1lpvA12 HIS 25 HE1 0.09 -0.14 -0.03 -0.04 7.75 7.62 1lpvA12 LYS 26 H 0.13 0.09 0.01 -0.55 8.42 8.10 1lpvA12 LYS 26 HA -0.09 0.02 0.38 -0.75 4.32 3.87 1lpvA12 LYS 26 HB2 0.04 0.04 -0.49 -0.04 1.87 1.41 1lpvA12 LYS 26 HB3 -0.02 0.07 0.18 -0.04 1.79 1.98 1lpvA12 LYS 26 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 1lpvA12 LYS 26 HG3 0.06 -0.05 0.03 -0.04 1.46 1.46 1lpvA12 LYS 26 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1lpvA12 LYS 26 HD3 0.02 0.06 0.02 -0.04 1.68 1.74 1lpvA12 LYS 26 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1lpvA12 LYS 26 HE3 0.04 -0.03 0.01 -0.04 2.99 2.98 1lpvA12 ARG 27 H -0.02 0.21 0.34 -0.55 8.46 8.44 1lpvA12 ARG 27 HA -0.24 0.04 0.38 -0.75 4.34 3.77 1lpvA12 ARG 27 HB2 -0.06 -0.02 0.17 -0.04 1.90 1.95 1lpvA12 ARG 27 HB3 -0.09 0.08 0.08 -0.04 1.80 1.83 1lpvA12 ARG 27 HG2 -0.35 0.02 -0.08 -0.04 1.67 1.22 1lpvA12 ARG 27 HG3 -0.21 -0.01 0.11 -0.04 1.67 1.52 1lpvA12 ARG 27 HD2 -0.05 0.00 0.02 -0.04 3.22 3.15 1lpvA12 ARG 27 HD3 -0.08 0.01 0.00 -0.04 3.22 3.11 1lpvA12 TYR 28 H 0.05 0.47 -0.92 -0.55 8.29 7.35 1lpvA12 TYR 28 HA -0.10 0.14 0.42 -0.75 4.56 4.27 1lpvA12 TYR 28 HB2 -0.02 -0.17 -0.07 -0.04 3.06 2.76 1lpvA12 TYR 28 HB3 0.12 -0.02 0.10 -0.04 2.98 3.14 1lpvA12 TYR 28 HD2 -0.01 0.10 0.01 -0.04 7.15 7.21 1lpvA12 TYR 28 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 1lpvA12 CYS 29 H -0.40 0.77 -0.66 -0.55 8.50 7.66 1lpvA12 CYS 29 HA 0.12 0.00 0.55 -0.75 4.58 4.50 1lpvA12 CYS 29 HB2 -0.42 0.01 0.10 -0.04 2.97 2.62 1lpvA12 CYS 29 HB3 -0.18 0.03 0.17 -0.04 2.97 2.95 1lpvA12 LYS 30 H 0.16 0.24 0.16 -0.55 8.42 8.43 1lpvA12 LYS 30 HA -0.22 0.14 0.31 -0.75 4.32 3.81 1lpvA12 LYS 30 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 1lpvA12 LYS 30 HB3 -0.92 -0.01 -0.02 -0.04 1.79 0.79 1lpvA12 LYS 30 HG2 -0.34 0.01 0.11 -0.04 1.46 1.20 1lpvA12 LYS 30 HG3 -0.14 0.05 0.05 -0.04 1.46 1.38 1lpvA12 LYS 30 HD2 -0.59 -0.03 -0.03 -0.04 1.69 1.00 1lpvA12 LYS 30 HD3 -0.19 0.03 0.01 -0.04 1.68 1.48 1lpvA12 LYS 30 HE2 0.05 -0.04 0.02 -0.04 2.99 2.97 1lpvA12 LYS 30 HE3 0.06 0.02 -0.02 -0.04 2.99 3.01 1lpvA12 PHE 31 H 0.26 -0.08 -0.76 -0.55 8.34 7.21 1lpvA12 PHE 31 HA -0.09 0.16 0.67 -0.75 4.62 4.60 1lpvA12 PHE 31 HB2 0.02 -0.18 -0.51 -0.04 3.15 2.44 1lpvA12 PHE 31 HB3 0.01 0.11 -0.04 -0.04 3.06 3.09 1lpvA12 PHE 31 HD2 -0.39 -0.09 -0.02 -0.04 7.28 6.74 1lpvA12 PHE 31 HE2 -0.53 0.03 -0.03 -0.04 7.38 6.81 1lpvA12 PHE 31 HZ -0.05 0.09 -0.07 -0.04 7.32 7.25 1lpvA12 ARG 32 H -0.14 1.07 -0.31 -0.55 8.46 8.53 1lpvA12 ARG 32 HA -0.14 -0.09 0.32 -0.75 4.34 3.67 1lpvA12 ARG 32 HB2 -0.55 -0.07 0.01 -0.04 1.90 1.25 1lpvA12 ARG 32 HB3 -0.36 0.15 0.20 -0.04 1.80 1.75 1lpvA12 ARG 32 HG2 -1.76 0.04 -0.36 -0.04 1.67 -0.46 1lpvA12 ARG 32 HG3 -1.05 0.02 -0.05 -0.04 1.67 0.54 1lpvA12 ARG 32 HD2 -0.30 0.13 -0.04 -0.04 3.22 2.96 1lpvA12 ARG 32 HD3 -0.28 -0.32 -0.19 -0.04 3.22 2.40 1lpvA12 TYR 33 H -0.13 0.03 -0.54 -0.55 8.29 7.10 1lpvA12 TYR 33 HA 0.00 0.22 0.85 -0.75 4.56 4.88 1lpvA12 TYR 33 HB2 -0.04 -0.02 -0.05 -0.04 3.06 2.91 1lpvA12 TYR 33 HB3 -0.02 0.00 0.07 -0.04 2.98 2.99 1lpvA12 TYR 33 HD2 -0.03 0.09 -0.03 -0.04 7.15 7.15 1lpvA12 TYR 33 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.72 1lpvA12 CYS 34 H 0.06 0.00 -0.25 -0.55 8.50 7.76 1lpvA12 CYS 34 HA 0.05 0.02 0.34 -0.75 4.58 4.24 1lpvA12 CYS 34 HB2 0.09 -0.02 0.21 -0.04 2.97 3.21 1lpvA12 CYS 34 HB3 0.21 0.09 0.06 -0.04 2.97 3.29 1lpvA12 THR 35 H 0.11 -0.04 0.24 -0.55 8.28 8.03 1lpvA12 THR 35 HA 0.08 0.23 0.81 -0.75 4.39 4.77 1lpvA12 THR 35 HB 0.05 -0.01 0.11 -0.04 4.32 4.42 1lpvA12 THR 35 HG23 0.05 0.07 -0.09 -0.04 1.22 1.20 1lpvA12 CYS 36 H 0.16 -0.08 0.18 -0.55 8.50 8.21 1lpvA12 CYS 36 HA 0.08 0.14 0.39 -0.75 4.58 4.43 1lpvA12 CYS 36 HB2 0.07 0.08 0.18 -0.04 2.97 3.26 1lpvA12 CYS 36 HB3 0.24 0.07 0.19 -0.04 2.97 3.44 1lpvA12 GLU 37 H 0.03 0.21 0.20 -0.55 8.60 8.49 1lpvA12 GLU 37 HA 0.02 0.17 0.53 -0.75 4.29 4.27 1lpvA12 GLU 37 HB2 0.01 -0.00 0.19 -0.04 2.09 2.25 1lpvA12 GLU 37 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 1lpvA12 GLU 37 HG2 0.01 0.03 0.10 -0.04 2.34 2.44 1lpvA12 GLU 37 HG3 0.02 0.03 0.11 -0.04 2.34 2.45 1lpvA12 LYS 38 H 0.01 -0.01 -0.53 -0.55 8.42 7.33 1lpvA12 LYS 38 HA -0.02 0.25 0.73 -0.75 4.32 4.53 1lpvA12 LYS 38 HB2 -0.11 -0.07 0.03 -0.04 1.87 1.69 1lpvA12 LYS 38 HB3 -0.09 0.06 0.04 -0.04 1.79 1.76 1lpvA12 LYS 38 HG2 -0.04 -0.01 -0.21 -0.04 1.46 1.16 1lpvA12 LYS 38 HG3 -0.09 0.05 -0.01 -0.04 1.46 1.36 1lpvA12 LYS 38 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.61 1lpvA12 LYS 38 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1lpvA12 LYS 38 HE2 -0.10 0.01 0.03 -0.04 2.99 2.89 1lpvA12 LYS 38 HE3 -0.09 0.06 0.04 -0.04 2.99 2.95 1lpvA12 CYS 39 H 0.06 0.08 -0.26 -0.55 8.50 7.83 1lpvA12 CYS 39 HA 0.07 0.15 0.59 -0.75 4.58 4.63 1lpvA12 CYS 39 HB2 0.15 -0.07 -0.06 -0.04 2.97 2.95 1lpvA12 CYS 39 HB3 0.12 0.19 -0.21 -0.04 2.97 3.04 1lpvA12 ARG 40 H 0.06 0.36 -0.10 -0.55 8.46 8.22 1lpvA12 ARG 40 HA 0.04 0.10 0.39 -0.75 4.34 4.12 1lpvA12 ARG 40 HB2 0.03 0.00 0.12 -0.04 1.90 2.01 1lpvA12 ARG 40 HB3 0.03 0.03 -0.02 -0.04 1.80 1.79 1lpvA12 ARG 40 HG2 0.04 -0.01 0.03 -0.04 1.67 1.70 1lpvA12 ARG 40 HG3 0.06 -0.02 0.02 -0.04 1.67 1.69 1lpvA12 ARG 40 HD2 0.04 0.29 0.08 -0.04 3.22 3.59 1lpvA12 ARG 40 HD3 0.03 -0.06 0.02 -0.04 3.22 3.17 1lpvA12 LEU 41 H 0.02 0.06 -0.56 -0.55 8.37 7.34 1lpvA12 LEU 41 HA 0.01 0.08 0.30 -0.75 4.35 3.98 1lpvA12 LEU 41 HB2 0.00 0.06 0.17 -0.04 1.64 1.82 1lpvA12 LEU 41 HB3 0.00 -0.09 0.12 -0.04 1.64 1.63 1lpvA12 LEU 41 HG -0.00 0.01 -0.28 -0.04 1.64 1.33 1lpvA12 LEU 41 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1lpvA12 LEU 41 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1lpvA12 THR 42 H 0.02 0.10 -0.87 -0.55 8.28 6.98 1lpvA12 THR 42 HA 0.01 0.08 0.38 -0.75 4.39 4.11 1lpvA12 THR 42 HB 0.03 0.15 0.18 -0.04 4.32 4.64 1lpvA12 THR 42 HG23 0.02 -0.04 -0.16 -0.04 1.22 1.00 1lpvA12 ALA 43 H 0.04 0.45 0.06 -0.55 8.40 8.40 1lpvA12 ALA 43 HA 0.03 -0.06 0.35 -0.75 4.34 3.91 1lpvA12 ALA 43 HB3 0.04 0.05 0.10 -0.04 1.41 1.56 1lpvA12 ASP 44 H 0.02 0.34 -0.87 -0.55 8.40 7.35 1lpvA12 ASP 44 HA 0.02 0.11 0.51 -0.75 4.63 4.51 1lpvA12 ASP 44 HB2 0.02 -0.02 0.05 -0.04 2.71 2.72 1lpvA12 ASP 44 HB3 0.01 0.02 0.12 -0.04 2.70 2.81 1lpvA12 ARG 45 H 0.01 0.45 -0.02 -0.55 8.46 8.35 1lpvA12 ARG 45 HA 0.01 -0.06 0.38 -0.75 4.34 3.91 1lpvA12 ARG 45 HB2 0.01 0.11 0.26 -0.04 1.90 2.24 1lpvA12 ARG 45 HB3 0.01 -0.00 0.17 -0.04 1.80 1.93 1lpvA12 ARG 45 HG2 0.00 -0.08 -0.03 -0.04 1.67 1.53 1lpvA12 ARG 45 HG3 0.00 0.00 0.16 -0.04 1.67 1.80 1lpvA12 ARG 45 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 1lpvA12 ARG 45 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 1lpvA12 GLN 46 H 0.01 0.17 -0.88 -0.55 8.47 7.22 1lpvA12 GLN 46 HA 0.01 0.12 0.86 -0.75 4.36 4.60 1lpvA12 GLN 46 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.08 1lpvA12 GLN 46 HB3 0.02 -0.05 -0.01 -0.04 2.02 1.94 1lpvA12 GLN 46 HG2 0.01 -0.09 -0.03 -0.04 2.40 2.25 1lpvA12 GLN 46 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1lpvA12 GLN 46 HE21 0.01 -0.08 -0.08 -0.04 6.97 6.78 1lpvA12 GLN 46 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.54 1lpvA12 ARG 47 H 0.02 0.50 0.26 -0.55 8.46 8.68 1lpvA12 ARG 47 HA 0.01 -0.05 0.50 -0.75 4.34 4.05 1lpvA12 ARG 47 HB2 0.02 0.19 0.15 -0.04 1.90 2.22 1lpvA12 ARG 47 HB3 0.02 -0.10 0.04 -0.04 1.80 1.72 1lpvA12 ARG 47 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 1lpvA12 ARG 47 HG3 0.02 0.02 0.20 -0.04 1.67 1.87 1lpvA12 ARG 47 HD2 0.03 -0.03 0.04 -0.04 3.22 3.21 1lpvA12 ARG 47 HD3 0.02 -0.01 0.01 -0.04 3.22 3.21 1lpvA12 VAL 48 H 0.01 0.08 0.09 -0.55 8.24 7.87 1lpvA12 VAL 48 HA 0.01 0.21 0.85 -0.75 4.13 4.44 1lpvA12 VAL 48 HB 0.01 -0.07 0.22 -0.04 2.12 2.24 1lpvA12 VAL 48 HG13 0.01 -0.02 -0.00 -0.04 0.97 0.92 1lpvA12 VAL 48 HG23 0.01 0.10 -0.39 -0.04 0.95 0.62 1lpvA12 MET 49 H 0.01 0.30 0.03 -0.55 8.47 8.26 1lpvA12 MET 49 HA 0.01 0.13 0.74 -0.75 4.52 4.64 1lpvA12 MET 49 HB2 0.01 -0.06 -0.10 -0.04 2.15 1.96 1lpvA12 MET 49 HB3 0.01 0.03 -0.05 -0.04 2.03 1.98 1lpvA12 MET 49 HG2 0.01 0.37 0.08 -0.04 2.63 3.05 1lpvA12 MET 49 HG3 0.01 -0.07 -0.13 -0.04 2.56 2.33 1lpvA12 MET 49 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1lpvA12 ALA 50 H 0.01 0.20 0.16 -0.55 8.40 8.23 1lpvA12 ALA 50 HA 0.01 0.17 0.80 -0.75 4.34 4.55 1lpvA12 ALA 50 HB3 0.01 0.04 -0.04 -0.04 1.41 1.37 1lpvA12 LEU 51 H 0.00 0.12 0.15 -0.55 8.37 8.09 1lpvA12 LEU 51 HA 0.00 0.12 0.66 -0.75 4.35 4.38 1lpvA12 LEU 51 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 1lpvA12 LEU 51 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 1lpvA12 LEU 51 HG 0.00 -0.05 -0.15 -0.04 1.64 1.40 1lpvA12 LEU 51 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1lpvA12 LEU 51 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1lpvA12 GLN 52 H 0.00 0.12 0.07 -0.55 8.47 8.12 1lpvA12 GLN 52 HA 0.00 0.18 0.38 -0.75 4.36 4.17 1lpvA12 GLN 52 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 1lpvA12 GLN 52 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1lpvA12 GLN 52 HG2 0.00 -0.00 0.03 -0.04 2.40 2.39 1lpvA12 GLN 52 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 1lpvA12 GLN 52 HE21 0.00 0.04 -0.08 -0.04 6.97 6.88 1lpvA12 GLN 52 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62