============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 9 1.000 0.159 1.755 -20.116 -99.200 -91.000 TYR 20 0.840 -10.176 -7.496 -20.982 -99.200 -91.000 PHE 21 1.000 -7.444 -5.078 -12.581 -99.200 -91.000 TYR 22 0.840 -11.783 -1.934 -12.390 -99.200 -91.000 HIS 24 0.900 -10.107 -11.537 -18.244 -99.200 -91.000 TYR 29 0.840 -4.736 -14.948 -17.279 -99.200 -91.000 TRP 52 1.040 -2.639 0.460 -17.395 -99.200 -91.000 TRP6 52 1.020 -4.783 -0.274 -16.758 -99.200 -91.000 PHE 53 1.000 -5.467 -5.447 -18.920 -99.200 -91.000 TYR 60 0.840 -8.537 -6.710 -5.586 -99.200 -91.000 PHE 67 1.000 -7.676 -1.336 -6.362 -99.200 -91.000 TYR 74 0.840 -13.694 2.594 -13.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfuP1 MET 0 HA 0.00 -0.09 0.18 -0.75 4.52 3.86 1lfuP1 MET 0 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 1lfuP1 MET 0 HB3 0.00 -0.02 0.13 -0.04 2.03 2.10 1lfuP1 MET 0 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.55 1lfuP1 MET 0 HG3 0.00 0.14 -0.09 -0.04 2.56 2.57 1lfuP1 MET 0 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 1lfuP1 ALA 1 H 0.01 0.03 0.02 -0.55 8.40 7.91 1lfuP1 ALA 1 HA 0.01 0.13 0.44 -0.75 4.34 4.15 1lfuP1 ALA 1 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 1lfuP1 ARG 2 H 0.01 0.08 0.11 -0.55 8.46 8.10 1lfuP1 ARG 2 HA 0.01 0.11 0.40 -0.75 4.34 4.11 1lfuP1 ARG 2 HB2 0.01 0.03 0.06 -0.04 1.90 1.95 1lfuP1 ARG 2 HB3 0.01 0.01 0.15 -0.04 1.80 1.92 1lfuP1 ARG 2 HG2 0.01 -0.05 0.16 -0.04 1.67 1.75 1lfuP1 ARG 2 HG3 0.01 0.05 0.16 -0.04 1.67 1.85 1lfuP1 ARG 2 HD2 0.01 0.02 0.06 -0.04 3.22 3.27 1lfuP1 ARG 2 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 1lfuP1 ARG 3 H 0.01 0.14 0.01 -0.55 8.46 8.08 1lfuP1 ARG 3 HA 0.02 0.05 0.32 -0.75 4.34 3.97 1lfuP1 ARG 3 HB2 0.03 -0.04 0.08 -0.04 1.90 1.93 1lfuP1 ARG 3 HB3 0.02 0.16 -0.43 -0.04 1.80 1.50 1lfuP1 ARG 3 HG2 0.03 0.03 -0.47 -0.04 1.67 1.21 1lfuP1 ARG 3 HG3 0.03 0.01 -0.11 -0.04 1.67 1.55 1lfuP1 ARG 3 HD2 0.01 -0.00 -0.13 -0.04 3.22 3.06 1lfuP1 ARG 3 HD3 0.02 -0.05 0.09 -0.04 3.22 3.24 1lfuP1 LYS 4 H 0.04 0.11 -0.01 -0.55 8.42 8.00 1lfuP1 LYS 4 HA 0.04 0.10 0.41 -0.75 4.32 4.11 1lfuP1 LYS 4 HB2 0.02 0.06 0.21 -0.04 1.87 2.12 1lfuP1 LYS 4 HB3 0.02 -0.04 -0.62 -0.04 1.79 1.11 1lfuP1 LYS 4 HG2 0.02 0.02 -0.04 -0.04 1.46 1.42 1lfuP1 LYS 4 HG3 0.03 -0.12 0.05 -0.04 1.46 1.38 1lfuP1 LYS 4 HD2 0.03 -0.01 -0.16 -0.04 1.69 1.51 1lfuP1 LYS 4 HD3 0.05 0.04 -1.18 -0.04 1.68 0.55 1lfuP1 LYS 4 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1lfuP1 LYS 4 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1lfuP1 ARG 5 H 0.04 0.28 0.16 -0.55 8.46 8.39 1lfuP1 ARG 5 HA 0.12 0.01 0.48 -0.75 4.34 4.20 1lfuP1 ARG 5 HB2 0.11 -0.03 0.10 -0.04 1.90 2.04 1lfuP1 ARG 5 HB3 0.08 0.19 -0.24 -0.04 1.80 1.79 1lfuP1 ARG 5 HG2 0.04 -0.06 -0.11 -0.04 1.67 1.50 1lfuP1 ARG 5 HG3 0.05 0.03 -0.29 -0.04 1.67 1.42 1lfuP1 ARG 5 HD2 0.04 0.02 -0.12 -0.04 3.22 3.13 1lfuP1 ARG 5 HD3 0.04 0.01 -0.09 -0.04 3.22 3.14 1lfuP1 ARG 6 H 0.10 0.16 0.04 -0.55 8.46 8.21 1lfuP1 ARG 6 HA 0.04 0.06 0.26 -0.75 4.34 3.94 1lfuP1 ARG 6 HB2 0.01 0.01 0.11 -0.04 1.90 1.98 1lfuP1 ARG 6 HB3 0.02 0.18 0.50 -0.04 1.80 2.46 1lfuP1 ARG 6 HG2 0.01 -0.33 -0.77 -0.04 1.67 0.54 1lfuP1 ARG 6 HG3 -0.02 0.01 -0.26 -0.04 1.67 1.37 1lfuP1 ARG 6 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1lfuP1 ARG 6 HD3 0.01 0.12 0.08 -0.04 3.22 3.40 1lfuP1 ASN 7 H -0.01 0.02 -0.09 -0.55 8.53 7.90 1lfuP1 ASN 7 HA -0.13 0.14 0.36 -0.75 4.76 4.37 1lfuP1 ASN 7 HB2 -0.21 0.06 0.06 -0.04 2.88 2.76 1lfuP1 ASN 7 HB3 -0.35 -0.09 0.16 -0.04 2.79 2.47 1lfuP1 ASN 7 HD21 -2.37 0.01 0.04 -0.04 7.03 4.67 1lfuP1 ASN 7 HD22 -1.49 -0.07 -0.00 -0.04 7.74 6.14 1lfuP1 PHE 8 H -0.24 0.06 0.02 -0.55 8.34 7.63 1lfuP1 PHE 8 HA -0.03 0.05 0.44 -0.75 4.62 4.33 1lfuP1 PHE 8 HB2 0.06 0.03 0.09 -0.04 3.15 3.29 1lfuP1 PHE 8 HB3 -0.18 -0.04 -0.04 -0.04 3.06 2.76 1lfuP1 PHE 8 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.25 1lfuP1 PHE 8 HE2 0.17 -0.01 -0.15 -0.04 7.38 7.35 1lfuP1 PHE 8 HZ 0.24 0.11 0.09 -0.04 7.32 7.71 1lfuP1 ASN 9 H 0.05 0.21 0.25 -0.55 8.53 8.49 1lfuP1 ASN 9 HA 0.06 0.17 0.40 -0.75 4.76 4.64 1lfuP1 ASN 9 HB2 0.02 0.22 0.20 -0.04 2.88 3.28 1lfuP1 ASN 9 HB3 0.02 -0.09 0.16 -0.04 2.79 2.84 1lfuP1 ASN 9 HD21 0.01 -0.03 0.09 -0.04 7.03 7.07 1lfuP1 ASN 9 HD22 0.02 0.09 0.09 -0.04 7.74 7.89 1lfuP1 LYS 10 H 0.04 0.23 0.17 -0.55 8.42 8.29 1lfuP1 LYS 10 HA 0.04 0.08 0.37 -0.75 4.32 4.06 1lfuP1 LYS 10 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 1lfuP1 LYS 10 HB3 0.03 0.05 0.10 -0.04 1.79 1.93 1lfuP1 LYS 10 HG2 0.04 0.02 0.06 -0.04 1.46 1.54 1lfuP1 LYS 10 HG3 0.04 -0.03 0.11 -0.04 1.46 1.53 1lfuP1 LYS 10 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1lfuP1 LYS 10 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1lfuP1 LYS 10 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1lfuP1 LYS 10 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1lfuP1 GLN 11 H 0.01 -0.01 -0.54 -0.55 8.47 7.38 1lfuP1 GLN 11 HA -0.01 0.18 0.56 -0.75 4.36 4.34 1lfuP1 GLN 11 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 1lfuP1 GLN 11 HB3 -0.01 0.05 0.13 -0.04 2.02 2.16 1lfuP1 GLN 11 HG2 -0.01 0.08 0.07 -0.04 2.40 2.49 1lfuP1 GLN 11 HG3 -0.02 0.02 -0.06 -0.04 2.39 2.30 1lfuP1 GLN 11 HE21 0.00 0.36 0.18 -0.04 6.97 7.47 1lfuP1 GLN 11 HE22 -0.01 0.05 0.08 -0.04 7.69 7.77 1lfuP1 ALA 12 H -0.01 0.10 -0.09 -0.55 8.40 7.84 1lfuP1 ALA 12 HA -0.11 0.07 0.42 -0.75 4.34 3.97 1lfuP1 ALA 12 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 1lfuP1 THR 13 H -0.07 0.46 -0.30 -0.55 8.28 7.82 1lfuP1 THR 13 HA -0.44 0.00 0.32 -0.75 4.39 3.52 1lfuP1 THR 13 HB 0.13 -0.00 -0.05 -0.04 4.32 4.36 1lfuP1 THR 13 HG23 0.15 0.07 -0.09 -0.04 1.22 1.31 1lfuP1 GLU 14 H -0.05 0.37 -0.24 -0.55 8.60 8.13 1lfuP1 GLU 14 HA -0.05 -0.01 0.33 -0.75 4.29 3.81 1lfuP1 GLU 14 HB2 0.04 -0.04 0.03 -0.04 2.09 2.07 1lfuP1 GLU 14 HB3 0.01 0.07 0.13 -0.04 1.99 2.17 1lfuP1 GLU 14 HG2 -0.03 0.24 0.16 -0.04 2.34 2.67 1lfuP1 GLU 14 HG3 -0.02 0.01 -0.22 -0.04 2.34 2.07 1lfuP1 ILE 15 H -0.12 0.30 -0.51 -0.55 8.25 7.37 1lfuP1 ILE 15 HA -0.03 0.05 0.45 -0.75 4.18 3.90 1lfuP1 ILE 15 HB -0.13 0.04 0.15 -0.04 1.89 1.91 1lfuP1 ILE 15 HG12 -0.02 -0.03 -0.06 -0.04 1.49 1.34 1lfuP1 ILE 15 HG13 -0.04 0.05 0.00 -0.04 1.21 1.18 1lfuP1 ILE 15 HG23 -0.03 -0.04 -0.18 -0.04 0.93 0.65 1lfuP1 ILE 15 HD13 -0.03 -0.01 -0.37 -0.04 0.88 0.42 1lfuP1 LEU 16 H -0.43 0.81 0.08 -0.55 8.37 8.29 1lfuP1 LEU 16 HA -0.06 -0.01 0.39 -0.75 4.35 3.91 1lfuP1 LEU 16 HB2 -2.71 0.06 0.07 -0.04 1.64 -0.98 1lfuP1 LEU 16 HB3 -1.04 -0.07 -0.00 -0.04 1.64 0.49 1lfuP1 LEU 16 HG -0.58 0.31 0.09 -0.04 1.64 1.43 1lfuP1 LEU 16 HD13 -1.28 -0.04 -0.09 -0.04 0.93 -0.52 1lfuP1 LEU 16 HD23 0.10 -0.03 -0.07 -0.04 0.89 0.85 1lfuP1 ASN 17 H -0.29 0.66 -0.13 -0.55 8.53 8.22 1lfuP1 ASN 17 HA 0.02 -0.01 0.39 -0.75 4.76 4.40 1lfuP1 ASN 17 HB2 -0.06 -0.02 -0.06 -0.04 2.88 2.69 1lfuP1 ASN 17 HB3 0.22 -0.02 0.04 -0.04 2.79 2.98 1lfuP1 ASN 17 HD21 0.02 -0.10 -0.17 -0.04 7.03 6.73 1lfuP1 ASN 17 HD22 -0.12 -0.12 -0.27 -0.04 7.74 7.19 1lfuP1 GLU 18 H 0.01 0.38 -0.22 -0.55 8.60 8.22 1lfuP1 GLU 18 HA 0.41 0.00 0.23 -0.75 4.29 4.18 1lfuP1 GLU 18 HB2 0.09 0.13 0.17 -0.04 2.09 2.44 1lfuP1 GLU 18 HB3 0.15 0.00 0.06 -0.04 1.99 2.17 1lfuP1 GLU 18 HG2 0.27 -0.02 0.15 -0.04 2.34 2.69 1lfuP1 GLU 18 HG3 0.08 0.18 0.21 -0.04 2.34 2.77 1lfuP1 TYR 19 H 0.16 0.26 -0.61 -0.55 8.29 7.56 1lfuP1 TYR 19 HA 0.02 0.12 0.51 -0.75 4.56 4.46 1lfuP1 TYR 19 HB2 0.07 0.01 0.04 -0.04 3.06 3.14 1lfuP1 TYR 19 HB3 0.17 0.08 0.11 -0.04 2.98 3.30 1lfuP1 TYR 19 HD2 0.07 0.03 0.03 -0.04 7.15 7.24 1lfuP1 TYR 19 HE2 -0.30 -0.06 -0.04 -0.04 6.85 6.41 1lfuP1 PHE 20 H -0.06 0.64 0.06 -0.55 8.34 8.43 1lfuP1 PHE 20 HA -0.40 -0.06 0.34 -0.75 4.62 3.74 1lfuP1 PHE 20 HB2 -0.84 -0.06 0.07 -0.04 3.15 2.27 1lfuP1 PHE 20 HB3 -0.52 0.12 0.21 -0.04 3.06 2.83 1lfuP1 PHE 20 HD2 -0.76 0.03 -0.10 -0.04 7.28 6.41 1lfuP1 PHE 20 HE2 -0.16 -0.01 -0.11 -0.04 7.38 7.06 1lfuP1 PHE 20 HZ -0.26 0.03 -0.29 -0.04 7.32 6.76 1lfuP1 TYR 21 H -0.06 0.64 -0.30 -0.55 8.29 8.02 1lfuP1 TYR 21 HA -0.16 -0.05 0.27 -0.75 4.56 3.87 1lfuP1 TYR 21 HB2 0.14 0.21 -0.06 -0.04 3.06 3.32 1lfuP1 TYR 21 HB3 0.13 -0.03 0.18 -0.04 2.98 3.22 1lfuP1 TYR 21 HD2 0.26 0.03 -0.18 -0.04 7.15 7.22 1lfuP1 TYR 21 HE2 0.04 -0.06 -0.16 -0.04 6.85 6.63 1lfuP1 SER 22 H -0.15 0.23 -1.31 -0.55 8.46 6.68 1lfuP1 SER 22 HA 0.05 0.16 0.90 -0.75 4.49 4.85 1lfuP1 SER 22 HB2 -0.00 0.14 0.07 -0.04 3.95 4.11 1lfuP1 SER 22 HB3 0.10 -0.10 0.07 -0.04 3.93 3.96 1lfuP1 HIS 23 H -0.27 0.53 0.12 -0.55 8.41 8.25 1lfuP1 HIS 23 HA -0.21 0.20 0.75 -0.75 4.63 4.62 1lfuP1 HIS 23 HB2 -0.30 -0.04 0.05 -0.04 3.26 2.92 1lfuP1 HIS 23 HB3 -0.38 0.23 -0.10 -0.04 3.20 2.92 1lfuP1 HIS 23 HD2 -0.35 -0.17 -0.14 -0.04 6.97 6.27 1lfuP1 HIS 23 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.75 1lfuP1 LEU 23 H -0.27 0.20 -0.31 -0.55 8.37 7.44 1lfuP1 LEU 23 HA -0.78 0.06 0.32 -0.75 4.35 3.20 1lfuP1 LEU 23 HB2 -0.23 -0.05 0.03 -0.04 1.64 1.35 1lfuP1 LEU 23 HB3 -0.46 0.02 -0.08 -0.04 1.64 1.07 1lfuP1 LEU 23 HG -0.16 0.11 -0.09 -0.04 1.64 1.47 1lfuP1 LEU 23 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1lfuP1 LEU 23 HD23 -0.92 0.06 -0.13 -0.04 0.89 -0.14 1lfuP1 SER 23 H -0.18 0.12 -0.15 -0.55 8.46 7.70 1lfuP1 SER 23 HA -0.15 0.11 0.44 -0.75 4.49 4.14 1lfuP1 SER 23 HB2 -0.10 -0.02 0.06 -0.04 3.95 3.84 1lfuP1 SER 23 HB3 -0.08 0.01 0.00 -0.04 3.93 3.82 1lfuP1 ASN 23 H -0.15 0.37 -1.25 -0.55 8.53 6.95 1lfuP1 ASN 23 HA 0.17 0.04 0.33 -0.75 4.76 4.55 1lfuP1 ASN 23 HB2 -0.00 -0.06 0.13 -0.04 2.88 2.91 1lfuP1 ASN 23 HB3 0.03 0.18 -0.02 -0.04 2.79 2.94 1lfuP1 ASN 23 HD21 -0.39 0.04 -0.01 -0.04 7.03 6.64 1lfuP1 ASN 23 HD22 -0.67 -0.01 0.12 -0.04 7.74 7.15 1lfuP1 PRO 24 HA -0.02 -0.05 0.51 -0.51 4.44 4.37 1lfuP1 PRO 24 HB2 0.23 -0.07 0.11 -0.04 2.28 2.51 1lfuP1 PRO 24 HB3 0.13 -0.07 0.02 -0.04 2.02 2.06 1lfuP1 PRO 24 HG2 0.07 -0.11 0.16 -0.04 2.03 2.11 1lfuP1 PRO 24 HG3 -0.23 0.08 0.21 -0.04 2.03 2.05 1lfuP1 PRO 24 HD2 0.08 -0.01 0.13 -0.04 3.68 3.84 1lfuP1 PRO 24 HD3 -0.06 0.18 0.09 -0.04 3.65 3.82 1lfuP1 TYR 25 H -0.23 0.25 0.14 -0.55 8.29 7.91 1lfuP1 TYR 25 HA -0.02 0.11 0.57 -0.75 4.56 4.47 1lfuP1 TYR 25 HB2 -0.02 -0.08 -0.07 -0.04 3.06 2.85 1lfuP1 TYR 25 HB3 -0.01 0.09 -0.03 -0.04 2.98 3.00 1lfuP1 TYR 25 HD2 -0.03 -0.02 -0.41 -0.04 7.15 6.65 1lfuP1 TYR 25 HE2 -0.07 -0.05 -0.03 -0.04 6.85 6.66 1lfuP1 PRO 26 HA 0.02 0.06 0.44 -0.51 4.44 4.44 1lfuP1 PRO 26 HB2 -0.16 -0.11 -0.04 -0.04 2.28 1.94 1lfuP1 PRO 26 HB3 -0.68 0.08 -0.00 -0.04 2.02 1.39 1lfuP1 PRO 26 HG2 -0.23 0.00 0.09 -0.04 2.03 1.86 1lfuP1 PRO 26 HG3 -0.85 -0.01 -0.12 -0.04 2.03 1.01 1lfuP1 PRO 26 HD2 -0.16 0.17 0.08 -0.04 3.68 3.72 1lfuP1 PRO 26 HD3 -0.88 0.14 -0.04 -0.04 3.65 2.83 1lfuP1 SER 27 H 0.15 0.24 0.31 -0.55 8.46 8.62 1lfuP1 SER 27 HA 0.09 0.15 0.33 -0.75 4.49 4.31 1lfuP1 SER 27 HB2 0.10 -0.09 0.12 -0.04 3.95 4.03 1lfuP1 SER 27 HB3 0.07 -0.04 0.17 -0.04 3.93 4.09 1lfuP1 GLU 28 H 0.04 0.22 0.18 -0.55 8.60 8.49 1lfuP1 GLU 28 HA 0.02 0.09 0.39 -0.75 4.29 4.03 1lfuP1 GLU 28 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 1lfuP1 GLU 28 HB3 0.01 0.05 0.04 -0.04 1.99 2.06 1lfuP1 GLU 28 HG2 0.01 0.03 0.08 -0.04 2.34 2.43 1lfuP1 GLU 28 HG3 0.02 -0.02 0.14 -0.04 2.34 2.44 1lfuP1 GLU 29 H 0.03 0.09 -0.28 -0.55 8.60 7.89 1lfuP1 GLU 29 HA 0.01 0.13 0.48 -0.75 4.29 4.15 1lfuP1 GLU 29 HB2 0.00 0.06 0.04 -0.04 2.09 2.15 1lfuP1 GLU 29 HB3 0.01 0.04 0.06 -0.04 1.99 2.07 1lfuP1 GLU 29 HG2 0.04 -0.12 -0.00 -0.04 2.34 2.22 1lfuP1 GLU 29 HG3 0.02 0.05 -0.16 -0.04 2.34 2.21 1lfuP1 ALA 30 H 0.05 0.12 -0.42 -0.55 8.40 7.61 1lfuP1 ALA 30 HA 0.02 0.08 0.39 -0.75 4.34 4.07 1lfuP1 ALA 30 HB3 0.20 0.07 -0.07 -0.04 1.41 1.57 1lfuP1 LYS 31 H 0.00 0.71 -0.16 -0.55 8.42 8.42 1lfuP1 LYS 31 HA -0.02 -0.03 0.35 -0.75 4.32 3.86 1lfuP1 LYS 31 HB2 0.00 -0.19 0.12 -0.04 1.87 1.76 1lfuP1 LYS 31 HB3 -0.05 0.03 0.09 -0.04 1.79 1.83 1lfuP1 LYS 31 HG2 0.00 0.24 0.07 -0.04 1.46 1.73 1lfuP1 LYS 31 HG3 0.00 -0.12 -0.02 -0.04 1.46 1.29 1lfuP1 LYS 31 HD2 -0.01 0.64 -0.13 -0.04 1.69 2.16 1lfuP1 LYS 31 HD3 0.01 -0.21 -0.18 -0.04 1.68 1.26 1lfuP1 LYS 31 HE2 -0.04 -0.12 -0.02 -0.04 2.99 2.78 1lfuP1 LYS 31 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.91 1lfuP1 GLU 32 H 0.01 0.19 -0.91 -0.55 8.60 7.34 1lfuP1 GLU 32 HA 0.01 0.02 0.51 -0.75 4.29 4.07 1lfuP1 GLU 32 HB2 0.00 0.11 0.25 -0.04 2.09 2.42 1lfuP1 GLU 32 HB3 0.00 -0.01 0.02 -0.04 1.99 1.97 1lfuP1 GLU 32 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 1lfuP1 GLU 32 HG3 0.01 0.22 0.09 -0.04 2.34 2.62 1lfuP1 GLU 33 H -0.00 0.83 0.17 -0.55 8.60 9.05 1lfuP1 GLU 33 HA -0.01 0.04 0.40 -0.75 4.29 3.97 1lfuP1 GLU 33 HB2 -0.04 0.00 0.04 -0.04 2.09 2.05 1lfuP1 GLU 33 HB3 -0.03 0.01 0.13 -0.04 1.99 2.06 1lfuP1 GLU 33 HG2 -0.02 0.14 0.40 -0.04 2.34 2.82 1lfuP1 GLU 33 HG3 -0.04 -0.01 0.07 -0.04 2.34 2.32 1lfuP1 LEU 34 H 0.02 0.90 0.00 -0.55 8.37 8.74 1lfuP1 LEU 34 HA 0.02 0.05 0.33 -0.75 4.35 4.00 1lfuP1 LEU 34 HB2 0.05 -0.06 0.06 -0.04 1.64 1.64 1lfuP1 LEU 34 HB3 0.09 -0.06 -0.07 -0.04 1.64 1.56 1lfuP1 LEU 34 HG 0.12 0.15 0.01 -0.04 1.64 1.88 1lfuP1 LEU 34 HD13 0.22 -0.03 -0.15 -0.04 0.93 0.93 1lfuP1 LEU 34 HD23 0.24 0.00 -0.07 -0.04 0.89 1.01 1lfuP1 ALA 35 H 0.02 0.42 -0.24 -0.55 8.40 8.05 1lfuP1 ALA 35 HA 0.02 -0.23 0.24 -0.75 4.34 3.62 1lfuP1 ALA 35 HB3 0.02 0.09 -0.09 -0.04 1.41 1.38 1lfuP1 LYS 36 H 0.00 0.41 -0.59 -0.55 8.42 7.68 1lfuP1 LYS 36 HA -0.00 0.04 0.52 -0.75 4.32 4.13 1lfuP1 LYS 36 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 1lfuP1 LYS 36 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 1lfuP1 LYS 36 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 1lfuP1 LYS 36 HG3 -0.00 -0.08 -0.01 -0.04 1.46 1.33 1lfuP1 LYS 36 HD2 -0.00 0.00 -0.12 -0.04 1.69 1.53 1lfuP1 LYS 36 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 1lfuP1 LYS 36 HE2 0.00 -0.09 0.01 -0.04 2.99 2.87 1lfuP1 LYS 36 HE3 0.00 -0.08 0.03 -0.04 2.99 2.90 1lfuP1 LYS 37 H -0.01 0.70 0.07 -0.55 8.42 8.62 1lfuP1 LYS 37 HA -0.01 0.02 0.43 -0.75 4.32 4.01 1lfuP1 LYS 37 HB2 -0.01 0.03 0.23 -0.04 1.87 2.08 1lfuP1 LYS 37 HB3 -0.02 -0.05 -0.05 -0.04 1.79 1.63 1lfuP1 LYS 37 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1lfuP1 LYS 37 HG3 -0.02 0.04 0.04 -0.04 1.46 1.47 1lfuP1 LYS 37 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 1lfuP1 LYS 37 HD3 -0.03 -0.08 -0.21 -0.04 1.68 1.32 1lfuP1 LYS 37 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.82 1lfuP1 LYS 37 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 1lfuP1 SER 38 H -0.01 1.03 0.10 -0.55 8.46 9.03 1lfuP1 SER 38 HA -0.04 0.07 0.32 -0.75 4.49 4.09 1lfuP1 SER 38 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.87 1lfuP1 SER 38 HB3 -0.03 -0.16 -0.05 -0.04 3.93 3.65 1lfuP1 GLY 39 H -0.01 0.23 -0.05 -0.55 8.43 8.06 1lfuP1 GLY 39 HA2 -0.01 0.14 0.30 -0.51 4.01 3.93 1lfuP1 GLY 39 HA3 -0.01 0.12 0.91 -0.51 4.01 4.52 1lfuP1 ILE 40 H 0.00 -0.02 0.18 -0.55 8.25 7.87 1lfuP1 ILE 40 HA -0.06 0.24 0.80 -0.75 4.18 4.40 1lfuP1 ILE 40 HB -0.01 -0.19 0.15 -0.04 1.89 1.80 1lfuP1 ILE 40 HG12 0.05 -0.03 -0.04 -0.04 1.49 1.43 1lfuP1 ILE 40 HG13 0.06 0.00 -0.25 -0.04 1.21 0.99 1lfuP1 ILE 40 HG23 -0.06 0.03 -0.19 -0.04 0.93 0.67 1lfuP1 ILE 40 HD13 0.25 -0.01 -0.17 -0.04 0.88 0.91 1lfuP1 THR 41 H -0.02 0.12 0.17 -0.55 8.28 8.00 1lfuP1 THR 41 HA 0.00 0.31 1.00 -0.75 4.39 4.94 1lfuP1 THR 41 HB -0.02 0.15 -0.04 -0.04 4.32 4.37 1lfuP1 THR 41 HG23 -0.01 -0.05 0.01 -0.04 1.22 1.12 1lfuP1 VAL 42 H 0.01 0.27 0.13 -0.55 8.24 8.11 1lfuP1 VAL 42 HA 0.02 0.16 0.37 -0.75 4.13 3.94 1lfuP1 VAL 42 HB 0.01 -0.04 0.15 -0.04 2.12 2.21 1lfuP1 VAL 42 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1lfuP1 VAL 42 HG23 0.01 0.06 -0.06 -0.04 0.95 0.92 1lfuP1 SER 43 H 0.03 0.15 -0.06 -0.55 8.46 8.03 1lfuP1 SER 43 HA 0.05 0.05 0.35 -0.75 4.49 4.18 1lfuP1 SER 43 HB2 0.03 0.01 0.00 -0.04 3.95 3.95 1lfuP1 SER 43 HB3 0.04 0.06 0.03 -0.04 3.93 4.03 1lfuP1 GLN 44 H 0.07 0.50 -0.41 -0.55 8.47 8.09 1lfuP1 GLN 44 HA 0.21 0.07 0.48 -0.75 4.36 4.37 1lfuP1 GLN 44 HB2 0.09 0.08 0.22 -0.04 2.15 2.51 1lfuP1 GLN 44 HB3 0.10 -0.04 0.06 -0.04 2.02 2.09 1lfuP1 GLN 44 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.38 1lfuP1 GLN 44 HG3 -0.15 -0.03 0.08 -0.04 2.39 2.25 1lfuP1 GLN 44 HE21 -0.06 0.04 -0.01 -0.04 6.97 6.89 1lfuP1 GLN 44 HE22 -0.08 0.03 -0.01 -0.04 7.69 7.59 1lfuP1 VAL 45 H 0.16 0.65 0.03 -0.55 8.24 8.54 1lfuP1 VAL 45 HA 0.33 0.01 0.44 -0.75 4.13 4.15 1lfuP1 VAL 45 HB -0.01 0.08 0.22 -0.04 2.12 2.36 1lfuP1 VAL 45 HG13 -0.29 -0.02 -0.11 -0.04 0.97 0.52 1lfuP1 VAL 45 HG23 0.08 -0.01 0.01 -0.04 0.95 1.00 1lfuP1 SER 46 H 0.06 0.31 -0.05 -0.55 8.46 8.23 1lfuP1 SER 46 HA 0.03 0.04 0.35 -0.75 4.49 4.15 1lfuP1 SER 46 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1lfuP1 SER 46 HB3 0.06 0.08 0.06 -0.04 3.93 4.09 1lfuP1 ASN 47 H 0.20 0.19 -0.75 -0.55 8.53 7.63 1lfuP1 ASN 47 HA 0.12 0.05 0.50 -0.75 4.76 4.68 1lfuP1 ASN 47 HB2 0.16 0.06 0.12 -0.04 2.88 3.17 1lfuP1 ASN 47 HB3 0.34 0.12 0.24 -0.04 2.79 3.45 1lfuP1 ASN 47 HD21 0.14 -0.01 -0.03 -0.04 7.03 7.08 1lfuP1 ASN 47 HD22 0.18 -0.04 -0.00 -0.04 7.74 7.83 1lfuP1 TRP 48 H 0.43 0.76 0.14 -0.55 7.97 8.75 1lfuP1 TRP 48 HA -0.21 -0.01 0.39 -0.75 4.62 4.04 1lfuP1 TRP 48 HB2 -0.73 0.03 0.15 -0.04 3.23 2.65 1lfuP1 TRP 48 HB3 -0.02 -0.01 0.22 -0.04 3.23 3.37 1lfuP1 TRP 48 HD1 -2.09 -0.04 0.01 -0.04 7.22 5.05 1lfuP1 TRP 48 HE1 -0.38 0.01 -0.05 -0.04 10.20 9.74 1lfuP1 TRP 48 HE3 -0.44 0.04 -0.22 -0.04 7.59 6.93 1lfuP1 TRP 48 HZ2 -0.27 0.01 -0.03 -0.04 7.44 7.11 1lfuP1 TRP 48 HZ3 -0.83 0.11 -0.46 -0.04 7.13 5.90 1lfuP1 TRP 48 HH2 -0.43 -0.02 -0.08 -0.04 7.19 6.62 1lfuP1 PHE 49 H 0.76 0.76 0.04 -0.55 8.34 9.36 1lfuP1 PHE 49 HA 0.01 -0.03 0.32 -0.75 4.62 4.17 1lfuP1 PHE 49 HB2 0.13 0.06 0.04 -0.04 3.15 3.34 1lfuP1 PHE 49 HB3 0.13 0.06 -0.12 -0.04 3.06 3.09 1lfuP1 PHE 49 HD2 0.19 0.05 -0.03 -0.04 7.28 7.46 1lfuP1 PHE 49 HE2 -0.35 -0.03 -0.09 -0.04 7.38 6.87 1lfuP1 PHE 49 HZ 0.13 0.00 -0.03 -0.04 7.32 7.38 1lfuP1 GLY 50 H 0.19 0.39 -0.29 -0.55 8.43 8.17 1lfuP1 GLY 50 HA2 0.07 0.03 0.40 -0.51 4.01 4.00 1lfuP1 GLY 50 HA3 0.04 0.11 0.36 -0.51 4.01 4.01 1lfuP1 ASN 51 H -0.13 0.44 -0.11 -0.55 8.53 8.18 1lfuP1 ASN 51 HA -0.13 -0.01 0.48 -0.75 4.76 4.35 1lfuP1 ASN 51 HB2 -0.21 -0.07 0.10 -0.04 2.88 2.66 1lfuP1 ASN 51 HB3 -0.12 -0.01 0.12 -0.04 2.79 2.74 1lfuP1 ASN 51 HD21 -0.39 -0.08 -0.09 -0.04 7.03 6.43 1lfuP1 ASN 51 HD22 -0.69 -0.06 0.00 -0.04 7.74 6.95 1lfuP1 LYS 52 H -0.44 0.59 -0.34 -0.55 8.42 7.68 1lfuP1 LYS 52 HA -0.81 -0.02 0.40 -0.75 4.32 3.13 1lfuP1 LYS 52 HB2 -0.86 0.17 0.21 -0.04 1.87 1.36 1lfuP1 LYS 52 HB3 -2.75 -0.09 -0.01 -0.04 1.79 -1.10 1lfuP1 LYS 52 HG2 -1.19 0.34 -0.02 -0.04 1.46 0.54 1lfuP1 LYS 52 HG3 -1.44 -0.10 -0.09 -0.04 1.46 -0.22 1lfuP1 LYS 52 HD2 -1.34 -0.01 -0.08 -0.04 1.69 0.21 1lfuP1 LYS 52 HD3 -3.74 -0.07 -0.12 -0.04 1.68 -2.29 1lfuP1 LYS 52 HE2 -1.06 -0.04 -0.06 -0.04 2.99 1.78 1lfuP1 LYS 52 HE3 -1.20 0.01 -0.01 -0.04 2.99 1.75 1lfuP1 ARG 53 H -0.02 0.45 -0.02 -0.55 8.46 8.32 1lfuP1 ARG 53 HA 0.18 0.02 0.45 -0.75 4.34 4.24 1lfuP1 ARG 53 HB2 -0.04 -0.02 0.05 -0.04 1.90 1.85 1lfuP1 ARG 53 HB3 0.12 0.08 0.17 -0.04 1.80 2.13 1lfuP1 ARG 53 HG2 0.06 0.18 0.21 -0.04 1.67 2.08 1lfuP1 ARG 53 HG3 -0.01 -0.08 0.08 -0.04 1.67 1.62 1lfuP1 ARG 53 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 1lfuP1 ARG 53 HD3 0.04 0.07 0.09 -0.04 3.22 3.38 1lfuP1 ILE 54 H -0.08 0.34 -0.17 -0.55 8.25 7.78 1lfuP1 ILE 54 HA -0.03 0.02 0.38 -0.75 4.18 3.80 1lfuP1 ILE 54 HB -0.09 0.07 0.19 -0.04 1.89 2.01 1lfuP1 ILE 54 HG12 -0.06 0.37 0.19 -0.04 1.49 1.95 1lfuP1 ILE 54 HG13 -0.04 -0.05 0.00 -0.04 1.21 1.08 1lfuP1 ILE 54 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.81 1lfuP1 ILE 54 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.80 1lfuP1 ARG 55 H -0.17 0.74 -0.08 -0.55 8.46 8.40 1lfuP1 ARG 55 HA -0.03 -0.02 0.33 -0.75 4.34 3.87 1lfuP1 ARG 55 HB2 -0.18 0.18 0.14 -0.04 1.90 2.00 1lfuP1 ARG 55 HB3 0.14 -0.08 -0.01 -0.04 1.80 1.81 1lfuP1 ARG 55 HG2 -0.13 0.08 0.08 -0.04 1.67 1.67 1lfuP1 ARG 55 HG3 -0.09 -0.04 0.01 -0.04 1.67 1.50 1lfuP1 ARG 55 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 1lfuP1 ARG 55 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 1lfuP1 TYR 56 H -0.33 0.37 -0.58 -0.55 8.29 7.21 1lfuP1 TYR 56 HA -2.96 -0.06 0.31 -0.75 4.56 1.10 1lfuP1 TYR 56 HB2 -0.52 -0.00 0.12 -0.04 3.06 2.61 1lfuP1 TYR 56 HB3 -0.27 0.48 0.29 -0.04 2.98 3.44 1lfuP1 TYR 56 HD2 -0.06 0.03 -0.11 -0.04 7.15 6.97 1lfuP1 TYR 56 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.77 1lfuP1 LYS 57 H 0.08 0.55 -0.04 -0.55 8.42 8.47 1lfuP1 LYS 57 HA 0.07 -0.06 0.36 -0.75 4.32 3.93 1lfuP1 LYS 57 HB2 0.02 0.21 0.10 -0.04 1.87 2.17 1lfuP1 LYS 57 HB3 0.05 -0.06 0.09 -0.04 1.79 1.82 1lfuP1 LYS 57 HG2 0.22 -0.08 0.07 -0.04 1.46 1.63 1lfuP1 LYS 57 HG3 0.07 0.19 0.11 -0.04 1.46 1.78 1lfuP1 LYS 57 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1lfuP1 LYS 57 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 1lfuP1 LYS 57 HE2 0.06 -0.03 0.00 -0.04 2.99 2.98 1lfuP1 LYS 57 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 1lfuP1 LYS 58 H -0.02 0.37 -0.78 -0.55 8.42 7.43 1lfuP1 LYS 58 HA 0.02 0.04 0.54 -0.75 4.32 4.16 1lfuP1 LYS 58 HB2 0.10 0.28 0.18 -0.04 1.87 2.39 1lfuP1 LYS 58 HB3 0.05 -0.08 0.04 -0.04 1.79 1.76 1lfuP1 LYS 58 HG2 0.02 -0.06 0.02 -0.04 1.46 1.39 1lfuP1 LYS 58 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1lfuP1 LYS 58 HD2 0.00 -0.14 -0.14 -0.04 1.69 1.37 1lfuP1 LYS 58 HD3 -0.02 0.06 0.15 -0.04 1.68 1.83 1lfuP1 LYS 58 HE2 -0.02 0.03 -0.31 -0.04 2.99 2.64 1lfuP1 LYS 58 HE3 -0.02 -0.08 -0.25 -0.04 2.99 2.59 1lfuP1 ASN 59 H 0.23 0.51 -0.03 -0.55 8.53 8.69 1lfuP1 ASN 59 HA 0.04 0.18 0.83 -0.75 4.76 5.06 1lfuP1 ASN 59 HB2 0.21 0.08 0.06 -0.04 2.88 3.19 1lfuP1 ASN 59 HB3 -0.04 -0.17 0.23 -0.04 2.79 2.77 1lfuP1 ASN 59 HD21 0.06 0.01 -0.10 -0.04 7.03 6.96 1lfuP1 ASN 59 HD22 0.01 0.00 -0.07 -0.04 7.74 7.64 1lfuP1 ILE 60 H -0.08 0.28 -0.12 -0.55 8.25 7.79 1lfuP1 ILE 60 HA -0.87 0.09 0.29 -0.75 4.18 2.93 1lfuP1 ILE 60 HB -0.06 -0.15 0.09 -0.04 1.89 1.73 1lfuP1 ILE 60 HG12 -0.07 0.14 0.05 -0.04 1.49 1.57 1lfuP1 ILE 60 HG13 -0.01 0.00 0.03 -0.04 1.21 1.19 1lfuP1 ILE 60 HG23 -0.08 -0.00 -0.11 -0.04 0.93 0.71 1lfuP1 ILE 60 HD13 -0.05 0.02 -0.06 -0.04 0.88 0.74 1lfuP1 GLY 61 H -0.03 0.15 -0.09 -0.55 8.43 7.91 1lfuP1 GLY 61 HA2 0.01 0.02 0.43 -0.51 4.01 3.96 1lfuP1 GLY 61 HA3 -0.01 0.07 0.33 -0.51 4.01 3.88 1lfuP1 LYS 62 H -0.02 0.78 -0.16 -0.55 8.42 8.46 1lfuP1 LYS 62 HA -0.11 0.02 0.47 -0.75 4.32 3.95 1lfuP1 LYS 62 HB2 -0.14 -0.04 0.15 -0.04 1.87 1.79 1lfuP1 LYS 62 HB3 -0.45 0.11 0.13 -0.04 1.79 1.53 1lfuP1 LYS 62 HG2 -0.20 -0.04 0.07 -0.04 1.46 1.25 1lfuP1 LYS 62 HG3 -0.25 0.00 0.01 -0.04 1.46 1.18 1lfuP1 LYS 62 HD2 -1.15 0.03 -0.18 -0.04 1.69 0.35 1lfuP1 LYS 62 HD3 -0.46 -0.05 -0.44 -0.04 1.68 0.69 1lfuP1 LYS 62 HE2 -0.24 0.02 -0.05 -0.04 2.99 2.68 1lfuP1 LYS 62 HE3 -0.25 -0.01 -0.07 -0.04 2.99 2.62 1lfuP1 PHE 63 H 0.18 0.45 -0.14 -0.55 8.34 8.28 1lfuP1 PHE 63 HA 0.17 0.05 0.52 -0.75 4.62 4.60 1lfuP1 PHE 63 HB2 0.10 0.13 0.05 -0.04 3.15 3.39 1lfuP1 PHE 63 HB3 0.51 -0.04 0.04 -0.04 3.06 3.53 1lfuP1 PHE 63 HD2 0.01 0.06 -0.15 -0.04 7.28 7.16 1lfuP1 PHE 63 HE2 -0.08 -0.08 -0.06 -0.04 7.38 7.12 1lfuP1 PHE 63 HZ -0.04 0.02 -0.29 -0.04 7.32 6.97 1lfuP1 GLN 64 H 0.13 0.31 -0.25 -0.55 8.47 8.11 1lfuP1 GLN 64 HA 0.17 0.06 0.36 -0.75 4.36 4.20 1lfuP1 GLN 64 HB2 0.04 0.10 0.22 -0.04 2.15 2.46 1lfuP1 GLN 64 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 1lfuP1 GLN 64 HG2 0.15 -0.00 -0.02 -0.04 2.40 2.49 1lfuP1 GLN 64 HG3 0.06 0.17 -0.04 -0.04 2.39 2.54 1lfuP1 GLN 64 HE21 0.10 0.02 -0.04 -0.04 6.97 7.00 1lfuP1 GLN 64 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 1lfuP1 GLU 65 H 0.01 0.38 -0.04 -0.55 8.60 8.40 1lfuP1 GLU 65 HA -0.03 0.04 0.35 -0.75 4.29 3.90 1lfuP1 GLU 65 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 1lfuP1 GLU 65 HB3 -0.06 0.09 0.11 -0.04 1.99 2.09 1lfuP1 GLU 65 HG2 -0.06 0.01 -0.00 -0.04 2.34 2.24 1lfuP1 GLU 65 HG3 -0.09 -0.01 -0.19 -0.04 2.34 2.01 1lfuP1 GLU 66 H -0.04 0.29 -0.38 -0.55 8.60 7.92 1lfuP1 GLU 66 HA -0.25 -0.01 0.40 -0.75 4.29 3.67 1lfuP1 GLU 66 HB2 0.07 0.07 0.19 -0.04 2.09 2.38 1lfuP1 GLU 66 HB3 0.19 -0.06 0.01 -0.04 1.99 2.09 1lfuP1 GLU 66 HG2 -0.07 0.25 0.17 -0.04 2.34 2.65 1lfuP1 GLU 66 HG3 -0.00 -0.04 0.00 -0.04 2.34 2.26 1lfuP1 ALA 67 H -0.06 0.95 -0.04 -0.55 8.40 8.71 1lfuP1 ALA 67 HA -0.58 -0.06 0.35 -0.75 4.34 3.30 1lfuP1 ALA 67 HB3 0.17 0.03 0.15 -0.04 1.41 1.72 1lfuP1 ASN 68 H -0.06 0.45 -0.35 -0.55 8.53 8.02 1lfuP1 ASN 68 HA -0.02 0.04 0.51 -0.75 4.76 4.53 1lfuP1 ASN 68 HB2 -0.05 0.13 0.14 -0.04 2.88 3.06 1lfuP1 ASN 68 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.72 1lfuP1 ASN 68 HD21 -0.01 -0.05 -0.09 -0.04 7.03 6.84 1lfuP1 ASN 68 HD22 0.01 -0.09 -0.12 -0.04 7.74 7.50 1lfuP1 ILE 69 H -0.18 0.48 -0.05 -0.55 8.25 7.94 1lfuP1 ILE 69 HA -0.16 0.00 0.47 -0.75 4.18 3.74 1lfuP1 ILE 69 HB -0.61 0.05 0.32 -0.04 1.89 1.61 1lfuP1 ILE 69 HG12 -0.18 -0.05 0.02 -0.04 1.49 1.23 1lfuP1 ILE 69 HG13 -0.18 0.30 0.05 -0.04 1.21 1.35 1lfuP1 ILE 69 HG23 -0.52 -0.03 -0.08 -0.04 0.93 0.26 1lfuP1 ILE 69 HD13 -0.22 -0.04 -0.12 -0.04 0.88 0.45 1lfuP1 TYR 70 H -0.40 0.66 0.10 -0.55 8.29 8.09 1lfuP1 TYR 70 HA 0.01 -0.04 0.41 -0.75 4.56 4.19 1lfuP1 TYR 70 HB2 -0.19 0.10 -0.06 -0.04 3.06 2.87 1lfuP1 TYR 70 HB3 0.17 -0.07 0.02 -0.04 2.98 3.06 1lfuP1 TYR 70 HD2 -0.37 0.02 -0.12 -0.04 7.15 6.63 1lfuP1 TYR 70 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 1lfuP1 ALA 71 H 0.00 0.27 -0.55 -0.55 8.40 7.58 1lfuP1 ALA 71 HA 0.12 0.03 0.31 -0.75 4.34 4.05 1lfuP1 ALA 71 HB3 0.04 -0.02 0.12 -0.04 1.41 1.52 1lfuP1 ALA 72 H 0.00 0.38 -0.13 -0.55 8.40 8.10 1lfuP1 ALA 72 HA 0.02 -0.02 0.36 -0.75 4.34 3.94 1lfuP1 ALA 72 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1lfuP1 LYS 73 H 0.03 0.18 -0.29 -0.55 8.42 7.79 1lfuP1 LYS 73 HA 0.03 0.02 0.46 -0.75 4.32 4.07 1lfuP1 LYS 73 HB2 0.06 -0.09 0.11 -0.04 1.87 1.91 1lfuP1 LYS 73 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 1lfuP1 LYS 73 HG2 0.03 0.29 0.16 -0.04 1.46 1.90 1lfuP1 LYS 73 HG3 0.14 0.20 0.23 -0.04 1.46 1.99 1lfuP1 LYS 73 HD2 0.27 -0.06 0.00 -0.04 1.69 1.86 1lfuP1 LYS 73 HD3 0.16 -0.06 0.04 -0.04 1.68 1.78 1lfuP1 LYS 73 HE2 -0.03 0.07 -0.04 -0.04 2.99 2.96 1lfuP1 LYS 73 HE3 0.05 -0.06 -0.03 -0.04 2.99 2.91 1lfuP1 THR 74 H 0.10 -0.02 0.10 -0.55 8.28 7.91 1lfuP1 THR 74 HA 0.08 -0.10 0.41 -0.75 4.39 4.02 1lfuP1 THR 74 HB 0.05 -0.17 0.02 -0.04 4.32 4.18 1lfuP1 THR 74 HG23 0.13 0.10 -0.06 -0.04 1.22 1.35 1lfuP1 ALA 75 H 0.02 0.12 0.11 -0.55 8.40 8.11 1lfuP1 ALA 75 HA -0.00 -0.02 0.28 -0.75 4.34 3.85 1lfuP1 ALA 75 HB3 -0.00 0.05 0.04 -0.04 1.41 1.46 1lfuP1 VAL 76 H 0.03 -0.03 -0.55 -0.55 8.24 7.14 1lfuP1 VAL 76 HA 0.02 0.11 0.58 -0.75 4.13 4.08 1lfuP1 VAL 76 HB 0.03 0.12 -0.11 -0.04 2.12 2.12 1lfuP1 VAL 76 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 1lfuP1 VAL 76 HG23 0.02 -0.07 -0.06 -0.04 0.95 0.80 1lfuP1 THR 77 H 0.01 0.09 0.14 -0.55 8.28 7.98 1lfuP1 THR 77 HA 0.00 0.23 0.69 -0.75 4.39 4.56 1lfuP1 THR 77 HB 0.01 -0.07 0.09 -0.04 4.32 4.31 1lfuP1 THR 77 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 1lfuP1 ALA 78 H 0.01 0.02 -0.01 -0.55 8.40 7.87 1lfuP1 ALA 78 HA 0.01 0.04 0.15 -0.75 4.34 3.79 1lfuP1 ALA 78 HB3 0.02 0.06 -0.18 -0.04 1.41 1.27