============================================================================= 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 -26.939 -4.963 -14.984 -99.200 -91.000 HIS 25 0.900 -28.186 6.496 -9.862 -99.200 -91.000 TYR 28 0.840 -33.780 10.540 -9.499 -99.200 -91.000 PHE 31 1.000 -28.734 -1.249 -14.538 -99.200 -91.000 TYR 33 0.840 -35.551 -0.985 -5.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpvA5 SER 1 HA -0.02 -0.05 0.22 -0.75 4.49 3.89 1lpvA5 SER 1 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.91 1lpvA5 SER 1 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 1lpvA5 ILE 2 H -0.01 0.10 0.06 -0.55 8.25 7.86 1lpvA5 ILE 2 HA -0.01 -0.06 0.37 -0.75 4.18 3.73 1lpvA5 ILE 2 HB -0.01 0.27 -0.04 -0.04 1.89 2.06 1lpvA5 ILE 2 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.38 1lpvA5 ILE 2 HG13 -0.01 0.00 -0.41 -0.04 1.21 0.75 1lpvA5 ILE 2 HG23 -0.01 -0.06 -0.00 -0.04 0.93 0.82 1lpvA5 ILE 2 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1lpvA5 SER 3 H -0.01 0.13 0.11 -0.55 8.46 8.14 1lpvA5 SER 3 HA -0.02 0.21 0.76 -0.75 4.49 4.68 1lpvA5 SER 3 HB2 -0.02 0.05 0.00 -0.04 3.95 3.94 1lpvA5 SER 3 HB3 -0.02 0.04 -0.27 -0.04 3.93 3.63 1lpvA5 PRO 4 HA -0.01 0.07 0.45 -0.51 4.44 4.44 1lpvA5 PRO 4 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 1lpvA5 PRO 4 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 1lpvA5 PRO 4 HG2 -0.02 0.01 0.02 -0.04 2.03 1.99 1lpvA5 PRO 4 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1lpvA5 PRO 4 HD2 -0.02 0.13 0.21 -0.04 3.68 3.95 1lpvA5 PRO 4 HD3 -0.02 0.21 0.11 -0.04 3.65 3.91 1lpvA5 ARG 5 H -0.01 0.11 0.08 -0.55 8.46 8.09 1lpvA5 ARG 5 HA -0.01 0.15 0.50 -0.75 4.34 4.23 1lpvA5 ARG 5 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 1lpvA5 ARG 5 HB3 -0.01 0.01 0.10 -0.04 1.80 1.86 1lpvA5 ARG 5 HG2 -0.01 -0.00 0.10 -0.04 1.67 1.72 1lpvA5 ARG 5 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.69 1lpvA5 ARG 5 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.22 1lpvA5 ARG 5 HD3 -0.01 0.02 0.11 -0.04 3.22 3.30 1lpvA5 THR 6 H -0.02 0.48 -0.18 -0.55 8.28 8.02 1lpvA5 THR 6 HA -0.01 0.16 0.77 -0.75 4.39 4.55 1lpvA5 THR 6 HB -0.02 0.05 -0.08 -0.04 4.32 4.23 1lpvA5 THR 6 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.13 1lpvA5 PRO 7 HA -0.01 0.08 0.39 -0.51 4.44 4.38 1lpvA5 PRO 7 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 1lpvA5 PRO 7 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1lpvA5 PRO 7 HG2 -0.01 0.02 0.06 -0.04 2.03 2.07 1lpvA5 PRO 7 HG3 -0.01 0.02 0.07 -0.04 2.03 2.08 1lpvA5 PRO 7 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1lpvA5 PRO 7 HD3 -0.01 0.22 0.23 -0.04 3.65 4.06 1lpvA5 PRO 8 HA -0.01 0.06 0.41 -0.51 4.44 4.40 1lpvA5 PRO 8 HB2 -0.00 0.06 0.04 -0.04 2.28 2.34 1lpvA5 PRO 8 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 1lpvA5 PRO 8 HG2 -0.01 0.08 0.06 -0.04 2.03 2.11 1lpvA5 PRO 8 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1lpvA5 PRO 8 HD2 -0.01 -0.08 -0.22 -0.04 3.68 3.33 1lpvA5 PRO 8 HD3 -0.01 0.11 0.12 -0.04 3.65 3.83 1lpvA5 ASN 9 H -0.02 0.36 0.22 -0.55 8.53 8.54 1lpvA5 ASN 9 HA -0.05 -0.14 0.61 -0.75 4.76 4.42 1lpvA5 ASN 9 HB2 -0.06 -0.30 0.09 -0.04 2.88 2.58 1lpvA5 ASN 9 HB3 -0.04 0.22 -0.12 -0.04 2.79 2.82 1lpvA5 ASN 9 HD21 -0.02 0.43 0.16 -0.04 7.03 7.56 1lpvA5 ASN 9 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.65 1lpvA5 CYS 10 H -0.10 -0.16 0.11 -0.55 8.50 7.79 1lpvA5 CYS 10 HA 0.05 0.17 0.47 -0.75 4.58 4.52 1lpvA5 CYS 10 HB2 0.09 0.03 0.14 -0.04 2.97 3.19 1lpvA5 CYS 10 HB3 -0.05 -0.06 0.16 -0.04 2.97 2.98 1lpvA5 ALA 11 H 0.03 0.25 0.21 -0.55 8.40 8.33 1lpvA5 ALA 11 HA -0.02 0.18 0.54 -0.75 4.34 4.29 1lpvA5 ALA 11 HB3 0.00 0.06 0.06 -0.04 1.41 1.49 1lpvA5 ARG 12 H 0.05 0.05 -0.10 -0.55 8.46 7.92 1lpvA5 ARG 12 HA 0.06 0.14 0.37 -0.75 4.34 4.16 1lpvA5 ARG 12 HB2 0.06 0.08 0.07 -0.04 1.90 2.06 1lpvA5 ARG 12 HB3 0.13 -0.19 -0.03 -0.04 1.80 1.67 1lpvA5 ARG 12 HG2 0.08 -0.25 -0.93 -0.04 1.67 0.53 1lpvA5 ARG 12 HG3 0.17 -0.03 -0.18 -0.04 1.67 1.59 1lpvA5 ARG 12 HD2 0.04 0.23 -0.10 -0.04 3.22 3.35 1lpvA5 ARG 12 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 1lpvA5 CYS 13 H 0.10 0.04 -0.34 -0.55 8.50 7.75 1lpvA5 CYS 13 HA -0.66 0.16 0.50 -0.75 4.58 3.82 1lpvA5 CYS 13 HB2 0.23 0.08 0.01 -0.04 2.97 3.25 1lpvA5 CYS 13 HB3 0.48 -0.20 0.02 -0.04 2.97 3.23 1lpvA5 ARG 14 H -0.07 0.22 -0.30 -0.55 8.46 7.76 1lpvA5 ARG 14 HA -0.12 0.12 0.59 -0.75 4.34 4.18 1lpvA5 ARG 14 HB2 -0.07 0.01 0.05 -0.04 1.90 1.85 1lpvA5 ARG 14 HB3 -0.06 0.10 0.15 -0.04 1.80 1.95 1lpvA5 ARG 14 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.63 1lpvA5 ARG 14 HG3 -0.05 -0.11 0.23 -0.04 1.67 1.70 1lpvA5 ARG 14 HD2 -0.07 0.07 0.00 -0.04 3.22 3.18 1lpvA5 ARG 14 HD3 -0.09 -0.02 -0.72 -0.04 3.22 2.36 1lpvA5 ASN 15 H -0.14 0.29 -0.53 -0.55 8.53 7.61 1lpvA5 ASN 15 HA -0.17 0.05 0.28 -0.75 4.76 4.16 1lpvA5 ASN 15 HB2 -0.00 0.13 -0.02 -0.04 2.88 2.95 1lpvA5 ASN 15 HB3 -0.29 -0.16 -0.11 -0.04 2.79 2.19 1lpvA5 ASN 15 HD21 0.04 0.41 0.23 -0.04 7.03 7.67 1lpvA5 ASN 15 HD22 0.01 -0.07 -0.06 -0.04 7.74 7.58 1lpvA5 HIS 16 H -0.34 0.18 -0.59 -0.55 8.41 7.12 1lpvA5 HIS 16 HA -0.10 0.13 0.72 -0.75 4.63 4.63 1lpvA5 HIS 16 HB2 -1.03 0.05 0.02 -0.04 3.26 2.26 1lpvA5 HIS 16 HB3 0.03 0.02 0.06 -0.04 3.20 3.26 1lpvA5 HIS 16 HD2 -0.58 0.10 -0.04 -0.04 6.97 6.40 1lpvA5 HIS 16 HE1 0.13 -0.06 0.03 -0.04 7.75 7.81 1lpvA5 GLY 17 H -0.17 0.10 -0.11 -0.55 8.43 7.70 1lpvA5 GLY 17 HA2 -0.05 0.04 0.29 -0.51 4.01 3.77 1lpvA5 GLY 17 HA3 -0.02 0.18 0.94 -0.51 4.01 4.60 1lpvA5 LEU 18 H -0.15 0.10 0.23 -0.55 8.37 8.01 1lpvA5 LEU 18 HA 0.02 0.22 0.73 -0.75 4.35 4.55 1lpvA5 LEU 18 HB2 -0.19 0.22 -0.00 -0.04 1.64 1.63 1lpvA5 LEU 18 HB3 -0.03 -0.29 -0.34 -0.04 1.64 0.94 1lpvA5 LEU 18 HG 0.36 -0.14 -0.03 -0.04 1.64 1.79 1lpvA5 LEU 18 HD13 0.06 0.02 -0.07 -0.04 0.93 0.91 1lpvA5 LEU 18 HD23 0.22 0.06 -0.10 -0.04 0.89 1.03 1lpvA5 LYS 19 H -0.01 0.25 -0.05 -0.55 8.42 8.06 1lpvA5 LYS 19 HA -0.06 0.02 0.68 -0.75 4.32 4.21 1lpvA5 LYS 19 HB2 -0.02 0.04 -0.04 -0.04 1.87 1.81 1lpvA5 LYS 19 HB3 -0.03 0.05 0.06 -0.04 1.79 1.83 1lpvA5 LYS 19 HG2 -0.04 0.22 -0.41 -0.04 1.46 1.20 1lpvA5 LYS 19 HG3 -0.03 0.03 -0.13 -0.04 1.46 1.29 1lpvA5 LYS 19 HD2 -0.04 -0.18 0.07 -0.04 1.69 1.50 1lpvA5 LYS 19 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 1lpvA5 LYS 19 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.91 1lpvA5 LYS 19 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.89 1lpvA5 ILE 20 H -0.14 0.01 0.10 -0.55 8.25 7.67 1lpvA5 ILE 20 HA -0.10 0.35 0.81 -0.75 4.18 4.49 1lpvA5 ILE 20 HB -0.20 0.20 0.08 -0.04 1.89 1.92 1lpvA5 ILE 20 HG12 -0.38 0.01 -0.41 -0.04 1.49 0.68 1lpvA5 ILE 20 HG13 -1.34 0.13 -0.09 -0.04 1.21 -0.13 1lpvA5 ILE 20 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.65 1lpvA5 ILE 20 HD13 -0.80 -0.05 0.08 -0.04 0.88 0.07 1lpvA5 THR 21 H -0.11 -0.03 0.03 -0.55 8.28 7.62 1lpvA5 THR 21 HA -0.05 0.18 0.17 -0.75 4.39 3.93 1lpvA5 THR 21 HB -0.05 0.08 0.37 -0.04 4.32 4.68 1lpvA5 THR 21 HG23 -0.03 0.04 0.05 -0.04 1.22 1.24 1lpvA5 LEU 22 H -0.21 -0.19 -0.42 -0.55 8.37 7.01 1lpvA5 LEU 22 HA -0.02 -0.17 0.17 -0.75 4.35 3.59 1lpvA5 LEU 22 HB2 0.01 -0.19 -0.43 -0.04 1.64 0.99 1lpvA5 LEU 22 HB3 -0.00 0.43 -0.75 -0.04 1.64 1.28 1lpvA5 LEU 22 HG 0.05 0.11 0.06 -0.04 1.64 1.82 1lpvA5 LEU 22 HD13 0.15 -0.06 0.07 -0.04 0.93 1.05 1lpvA5 LEU 22 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 1lpvA5 LYS 23 H -0.03 0.14 -0.90 -0.55 8.42 7.06 1lpvA5 LYS 23 HA 0.02 0.05 0.51 -0.75 4.32 4.15 1lpvA5 LYS 23 HB2 -0.02 0.06 0.10 -0.04 1.87 1.96 1lpvA5 LYS 23 HB3 -0.00 0.00 0.01 -0.04 1.79 1.76 1lpvA5 LYS 23 HG2 -0.00 0.11 -0.00 -0.04 1.46 1.52 1lpvA5 LYS 23 HG3 -0.01 0.01 0.04 -0.04 1.46 1.45 1lpvA5 LYS 23 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1lpvA5 LYS 23 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1lpvA5 LYS 23 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1lpvA5 LYS 23 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1lpvA5 GLY 24 H 0.06 0.19 0.17 -0.55 8.43 8.30 1lpvA5 GLY 24 HA2 0.11 -0.02 0.32 -0.51 4.01 3.91 1lpvA5 GLY 24 HA3 0.08 0.07 0.36 -0.51 4.01 4.01 1lpvA5 HIS 25 H 0.21 0.11 -0.38 -0.55 8.41 7.79 1lpvA5 HIS 25 HA 0.34 0.30 0.70 -0.75 4.63 5.22 1lpvA5 HIS 25 HB2 0.06 0.21 -0.45 -0.04 3.26 3.05 1lpvA5 HIS 25 HB3 0.06 -0.02 -0.07 -0.04 3.20 3.13 1lpvA5 HIS 25 HD2 0.14 0.21 -0.17 -0.04 6.97 7.11 1lpvA5 HIS 25 HE1 0.09 -0.16 -0.01 -0.04 7.75 7.62 1lpvA5 LYS 26 H 0.13 0.09 0.02 -0.55 8.42 8.11 1lpvA5 LYS 26 HA -0.12 -0.00 0.39 -0.75 4.32 3.83 1lpvA5 LYS 26 HB2 0.02 -0.03 -0.24 -0.04 1.87 1.57 1lpvA5 LYS 26 HB3 -0.07 -0.01 0.17 -0.04 1.79 1.84 1lpvA5 LYS 26 HG2 -0.08 0.04 0.01 -0.04 1.46 1.39 1lpvA5 LYS 26 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1lpvA5 LYS 26 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.64 1lpvA5 LYS 26 HD3 -0.02 0.05 0.00 -0.04 1.68 1.68 1lpvA5 LYS 26 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1lpvA5 LYS 26 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1lpvA5 ARG 27 H -0.18 0.35 0.44 -0.55 8.46 8.51 1lpvA5 ARG 27 HA -0.27 0.04 0.44 -0.75 4.34 3.80 1lpvA5 ARG 27 HB2 -0.21 -0.02 0.15 -0.04 1.90 1.78 1lpvA5 ARG 27 HB3 -0.47 0.09 0.14 -0.04 1.80 1.51 1lpvA5 ARG 27 HG2 -0.54 0.03 -0.12 -0.04 1.67 1.00 1lpvA5 ARG 27 HG3 -0.24 -0.01 0.13 -0.04 1.67 1.51 1lpvA5 ARG 27 HD2 -0.18 0.00 0.02 -0.04 3.22 3.03 1lpvA5 ARG 27 HD3 -0.17 0.01 0.00 -0.04 3.22 3.02 1lpvA5 TYR 28 H -0.28 0.33 -0.83 -0.55 8.29 6.96 1lpvA5 TYR 28 HA -0.08 0.17 0.48 -0.75 4.56 4.37 1lpvA5 TYR 28 HB2 -0.03 -0.18 -0.05 -0.04 3.06 2.76 1lpvA5 TYR 28 HB3 0.11 0.00 0.09 -0.04 2.98 3.15 1lpvA5 TYR 28 HD2 0.01 0.03 0.03 -0.04 7.15 7.18 1lpvA5 TYR 28 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.78 1lpvA5 CYS 29 H -0.42 0.48 -0.75 -0.55 8.50 7.26 1lpvA5 CYS 29 HA 0.09 -0.01 0.44 -0.75 4.58 4.34 1lpvA5 CYS 29 HB2 -0.37 0.19 0.14 -0.04 2.97 2.89 1lpvA5 CYS 29 HB3 -0.19 -0.09 0.09 -0.04 2.97 2.74 1lpvA5 LYS 30 H 0.31 0.10 0.13 -0.55 8.42 8.41 1lpvA5 LYS 30 HA -0.24 0.27 0.67 -0.75 4.32 4.26 1lpvA5 LYS 30 HB2 0.23 -0.07 0.11 -0.04 1.87 2.10 1lpvA5 LYS 30 HB3 -0.85 0.03 0.09 -0.04 1.79 1.02 1lpvA5 LYS 30 HG2 -0.12 0.06 0.02 -0.04 1.46 1.38 1lpvA5 LYS 30 HG3 0.04 0.05 -0.03 -0.04 1.46 1.47 1lpvA5 LYS 30 HD2 0.05 0.02 -0.00 -0.04 1.69 1.71 1lpvA5 LYS 30 HD3 -0.14 -0.02 0.03 -0.04 1.68 1.50 1lpvA5 LYS 30 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1lpvA5 LYS 30 HE3 -0.12 -0.01 0.02 -0.04 2.99 2.84 1lpvA5 PHE 31 H 0.09 -0.09 -0.39 -0.55 8.34 7.39 1lpvA5 PHE 31 HA -0.09 0.19 0.67 -0.75 4.62 4.64 1lpvA5 PHE 31 HB2 0.02 -0.18 -0.58 -0.04 3.15 2.37 1lpvA5 PHE 31 HB3 0.00 0.09 0.01 -0.04 3.06 3.13 1lpvA5 PHE 31 HD2 -0.40 -0.17 -0.05 -0.04 7.28 6.61 1lpvA5 PHE 31 HE2 -0.41 0.02 -0.03 -0.04 7.38 6.92 1lpvA5 PHE 31 HZ -0.02 0.07 -0.07 -0.04 7.32 7.27 1lpvA5 ARG 32 H -0.14 0.15 -0.23 -0.55 8.46 7.69 1lpvA5 ARG 32 HA -0.20 -0.02 0.31 -0.75 4.34 3.68 1lpvA5 ARG 32 HB2 -1.07 0.06 -0.04 -0.04 1.90 0.80 1lpvA5 ARG 32 HB3 -0.39 0.17 0.13 -0.04 1.80 1.67 1lpvA5 ARG 32 HG2 -0.36 0.13 0.01 -0.04 1.67 1.40 1lpvA5 ARG 32 HG3 -0.24 0.16 -0.02 -0.04 1.67 1.52 1lpvA5 ARG 32 HD2 -0.18 -0.33 -0.26 -0.04 3.22 2.40 1lpvA5 ARG 32 HD3 -0.50 0.14 -0.26 -0.04 3.22 2.56 1lpvA5 TYR 33 H -0.09 -0.16 -0.84 -0.55 8.29 6.65 1lpvA5 TYR 33 HA 0.00 0.23 0.83 -0.75 4.56 4.87 1lpvA5 TYR 33 HB2 -0.04 -0.05 -0.11 -0.04 3.06 2.81 1lpvA5 TYR 33 HB3 -0.02 0.02 0.03 -0.04 2.98 2.97 1lpvA5 TYR 33 HD2 -0.03 0.03 -0.01 -0.04 7.15 7.09 1lpvA5 TYR 33 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.74 1lpvA5 CYS 34 H 0.07 -0.06 -0.15 -0.55 8.50 7.80 1lpvA5 CYS 34 HA 0.06 0.04 0.33 -0.75 4.58 4.26 1lpvA5 CYS 34 HB2 0.11 0.00 0.23 -0.04 2.97 3.27 1lpvA5 CYS 34 HB3 0.21 0.08 0.08 -0.04 2.97 3.30 1lpvA5 THR 35 H 0.11 -0.00 0.22 -0.55 8.28 8.06 1lpvA5 THR 35 HA 0.08 0.23 0.80 -0.75 4.39 4.74 1lpvA5 THR 35 HB 0.05 -0.00 0.15 -0.04 4.32 4.47 1lpvA5 THR 35 HG23 0.06 0.04 -0.15 -0.04 1.22 1.13 1lpvA5 CYS 36 H 0.16 -0.05 0.15 -0.55 8.50 8.21 1lpvA5 CYS 36 HA 0.07 0.16 0.38 -0.75 4.58 4.44 1lpvA5 CYS 36 HB2 0.06 0.05 0.21 -0.04 2.97 3.26 1lpvA5 CYS 36 HB3 0.23 0.08 0.19 -0.04 2.97 3.44 1lpvA5 GLU 37 H 0.02 0.21 0.19 -0.55 8.60 8.48 1lpvA5 GLU 37 HA 0.02 0.20 0.60 -0.75 4.29 4.36 1lpvA5 GLU 37 HB2 0.00 0.06 0.15 -0.04 2.09 2.27 1lpvA5 GLU 37 HB3 0.01 0.04 0.14 -0.04 1.99 2.14 1lpvA5 GLU 37 HG2 -0.02 -0.12 0.01 -0.04 2.34 2.17 1lpvA5 GLU 37 HG3 -0.01 0.05 -0.14 -0.04 2.34 2.20 1lpvA5 LYS 38 H -0.00 0.02 -0.27 -0.55 8.42 7.61 1lpvA5 LYS 38 HA -0.02 0.25 0.71 -0.75 4.32 4.50 1lpvA5 LYS 38 HB2 -0.10 -0.03 0.07 -0.04 1.87 1.76 1lpvA5 LYS 38 HB3 -0.11 0.01 -0.03 -0.04 1.79 1.61 1lpvA5 LYS 38 HG2 -0.09 0.03 0.04 -0.04 1.46 1.40 1lpvA5 LYS 38 HG3 -0.05 0.02 0.07 -0.04 1.46 1.46 1lpvA5 LYS 38 HD2 -0.08 -0.08 -0.01 -0.04 1.69 1.47 1lpvA5 LYS 38 HD3 -0.11 0.13 0.04 -0.04 1.68 1.71 1lpvA5 LYS 38 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.88 1lpvA5 LYS 38 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1lpvA5 CYS 39 H 0.05 0.01 -0.31 -0.55 8.50 7.70 1lpvA5 CYS 39 HA 0.06 0.16 0.57 -0.75 4.58 4.61 1lpvA5 CYS 39 HB2 0.14 -0.11 -0.10 -0.04 2.97 2.86 1lpvA5 CYS 39 HB3 0.11 0.22 -0.24 -0.04 2.97 3.02 1lpvA5 ARG 40 H 0.05 0.25 -0.20 -0.55 8.46 8.00 1lpvA5 ARG 40 HA 0.04 0.13 0.41 -0.75 4.34 4.16 1lpvA5 ARG 40 HB2 0.03 0.06 0.13 -0.04 1.90 2.07 1lpvA5 ARG 40 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 1lpvA5 ARG 40 HG2 0.04 -0.01 0.03 -0.04 1.67 1.68 1lpvA5 ARG 40 HG3 0.05 -0.06 -0.03 -0.04 1.67 1.60 1lpvA5 ARG 40 HD2 0.04 -0.04 0.10 -0.04 3.22 3.28 1lpvA5 ARG 40 HD3 0.04 0.28 0.07 -0.04 3.22 3.56 1lpvA5 LEU 41 H 0.02 0.03 -0.63 -0.55 8.37 7.24 1lpvA5 LEU 41 HA 0.01 0.09 0.38 -0.75 4.35 4.07 1lpvA5 LEU 41 HB2 0.00 0.04 0.15 -0.04 1.64 1.80 1lpvA5 LEU 41 HB3 -0.00 -0.03 0.17 -0.04 1.64 1.74 1lpvA5 LEU 41 HG -0.01 0.01 -0.29 -0.04 1.64 1.32 1lpvA5 LEU 41 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.96 1lpvA5 LEU 41 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1lpvA5 THR 42 H 0.02 0.07 -0.86 -0.55 8.28 6.96 1lpvA5 THR 42 HA 0.00 0.11 0.48 -0.75 4.39 4.22 1lpvA5 THR 42 HB 0.02 0.07 0.15 -0.04 4.32 4.52 1lpvA5 THR 42 HG23 0.01 -0.04 -0.24 -0.04 1.22 0.91 1lpvA5 ALA 43 H 0.03 0.51 -0.00 -0.55 8.40 8.38 1lpvA5 ALA 43 HA 0.02 -0.01 0.27 -0.75 4.34 3.86 1lpvA5 ALA 43 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1lpvA5 ASP 44 H 0.02 0.10 -1.18 -0.55 8.40 6.80 1lpvA5 ASP 44 HA 0.01 0.02 0.42 -0.75 4.63 4.33 1lpvA5 ASP 44 HB2 0.01 0.27 0.09 -0.04 2.71 3.04 1lpvA5 ASP 44 HB3 0.01 0.14 0.06 -0.04 2.70 2.88 1lpvA5 ARG 45 H 0.01 0.39 0.01 -0.55 8.46 8.31 1lpvA5 ARG 45 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 1lpvA5 ARG 45 HB2 0.00 0.17 0.29 -0.04 1.90 2.32 1lpvA5 ARG 45 HB3 0.00 -0.04 0.04 -0.04 1.80 1.76 1lpvA5 ARG 45 HG2 0.00 -0.02 0.08 -0.04 1.67 1.69 1lpvA5 ARG 45 HG3 0.00 -0.02 0.12 -0.04 1.67 1.73 1lpvA5 ARG 45 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.18 1lpvA5 ARG 45 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 1lpvA5 GLN 46 H 0.01 0.30 -0.95 -0.55 8.47 7.28 1lpvA5 GLN 46 HA 0.01 0.09 0.67 -0.75 4.36 4.37 1lpvA5 GLN 46 HB2 0.01 -0.06 -0.11 -0.04 2.15 1.95 1lpvA5 GLN 46 HB3 0.01 0.06 -0.01 -0.04 2.02 2.04 1lpvA5 GLN 46 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 1lpvA5 GLN 46 HG3 0.01 0.07 0.13 -0.04 2.39 2.56 1lpvA5 GLN 46 HE21 0.01 0.18 -0.09 -0.04 6.97 7.02 1lpvA5 GLN 46 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.53 1lpvA5 ARG 47 H 0.01 0.52 -0.32 -0.55 8.46 8.12 1lpvA5 ARG 47 HA 0.01 -0.01 0.35 -0.75 4.34 3.93 1lpvA5 ARG 47 HB2 0.01 0.26 0.16 -0.04 1.90 2.29 1lpvA5 ARG 47 HB3 0.01 -0.12 -0.07 -0.04 1.80 1.58 1lpvA5 ARG 47 HG2 0.01 -0.08 0.10 -0.04 1.67 1.65 1lpvA5 ARG 47 HG3 0.01 0.06 0.14 -0.04 1.67 1.84 1lpvA5 ARG 47 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1lpvA5 ARG 47 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1lpvA5 VAL 48 H 0.01 0.13 0.10 -0.55 8.24 7.93 1lpvA5 VAL 48 HA 0.01 0.16 0.93 -0.75 4.13 4.47 1lpvA5 VAL 48 HB 0.01 0.13 -0.03 -0.04 2.12 2.18 1lpvA5 VAL 48 HG13 0.01 0.00 0.19 -0.04 0.97 1.13 1lpvA5 VAL 48 HG23 0.01 -0.05 0.06 -0.04 0.95 0.92 1lpvA5 MET 49 H 0.00 0.24 -0.00 -0.55 8.47 8.16 1lpvA5 MET 49 HA 0.00 0.24 0.83 -0.75 4.52 4.84 1lpvA5 MET 49 HB2 0.00 -0.01 -0.12 -0.04 2.15 1.98 1lpvA5 MET 49 HB3 0.00 0.02 0.03 -0.04 2.03 2.04 1lpvA5 MET 49 HG2 0.00 -0.01 0.10 -0.04 2.63 2.69 1lpvA5 MET 49 HG3 0.00 0.03 0.11 -0.04 2.56 2.66 1lpvA5 MET 49 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1lpvA5 ALA 50 H 0.00 0.03 -0.07 -0.55 8.40 7.82 1lpvA5 ALA 50 HA 0.00 0.23 0.88 -0.75 4.34 4.70 1lpvA5 ALA 50 HB3 0.00 0.01 0.02 -0.04 1.41 1.39 1lpvA5 LEU 51 H 0.00 0.03 0.00 -0.55 8.37 7.86 1lpvA5 LEU 51 HA 0.00 0.15 0.77 -0.75 4.35 4.53 1lpvA5 LEU 51 HB2 0.00 0.07 -0.20 -0.04 1.64 1.47 1lpvA5 LEU 51 HB3 0.00 -0.00 0.04 -0.04 1.64 1.64 1lpvA5 LEU 51 HG 0.00 -0.07 -0.17 -0.04 1.64 1.37 1lpvA5 LEU 51 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1lpvA5 LEU 51 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 1lpvA5 GLN 52 H 0.00 0.16 0.00 -0.55 8.47 8.09 1lpvA5 GLN 52 HA 0.00 0.27 0.72 -0.75 4.36 4.60 1lpvA5 GLN 52 HB2 0.00 -0.00 0.00 -0.04 2.15 2.11 1lpvA5 GLN 52 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1lpvA5 GLN 52 HG2 0.00 0.17 -0.42 -0.04 2.40 2.11 1lpvA5 GLN 52 HG3 0.00 -0.00 -0.25 -0.04 2.39 2.10 1lpvA5 GLN 52 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1lpvA5 GLN 52 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64