============================================================================= 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. TYR 3 0.840 24.697 49.482 16.218 -99.200 -91.000 PHE 4 1.000 29.535 47.603 9.770 -99.200 -91.000 TYR 18 0.840 21.226 53.929 33.347 -99.200 -91.000 PHE 29 1.000 16.966 64.720 31.366 -99.200 -91.000 TYR 53 0.840 17.290 62.575 26.624 -99.200 -91.000 PHE 56 1.000 20.013 58.905 30.500 -99.200 -91.000 TYR 60 0.840 25.279 65.966 18.159 -99.200 -91.000 PHE 64 1.000 19.160 57.249 14.551 -99.200 -91.000 TYR 69 0.840 11.971 54.700 7.588 -99.200 -91.000 PHE 72 1.000 11.092 48.923 13.311 -99.200 -91.000 PHE 74 1.000 20.856 53.558 15.998 -99.200 -91.000 PHE 86 1.000 26.687 33.816 19.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mlfB1 ASN -7 HA -0.01 -0.09 0.25 -0.75 4.76 4.16 3mlfB1 ASN -7 HB2 -0.06 0.07 0.06 -0.04 2.88 2.90 3mlfB1 ASN -7 HB3 -0.04 0.03 0.09 -0.04 2.79 2.82 3mlfB1 ASN -7 HD21 0.02 0.08 0.00 -0.04 7.03 7.09 3mlfB1 ASN -7 HD22 -0.06 0.05 -0.00 -0.04 7.74 7.69 3mlfB1 LEU -6 H 0.01 0.15 0.10 -0.55 8.37 8.08 3mlfB1 LEU -6 HA 0.10 0.14 0.19 -0.75 4.35 4.02 3mlfB1 LEU -6 HB2 0.03 0.00 0.03 -0.04 1.64 1.66 3mlfB1 LEU -6 HB3 0.02 0.04 -0.10 -0.04 1.64 1.56 3mlfB1 LEU -6 HG 0.25 0.03 -0.09 -0.04 1.64 1.80 3mlfB1 LEU -6 HD13 0.16 0.01 -0.00 -0.04 0.93 1.05 3mlfB1 LEU -6 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 3mlfB1 TYR -5 H 0.09 0.05 -0.19 -0.55 8.29 7.69 3mlfB1 TYR -5 HA -0.07 0.17 0.42 -0.75 4.56 4.33 3mlfB1 TYR -5 HB2 -0.65 0.08 0.05 -0.04 3.06 2.51 3mlfB1 TYR -5 HB3 -0.20 -0.05 -0.18 -0.04 2.98 2.51 3mlfB1 TYR -5 HD2 -0.49 -0.04 -0.06 -0.04 7.15 6.52 3mlfB1 TYR -5 HE2 -0.04 0.02 0.02 -0.04 6.85 6.81 3mlfB1 PHE -4 H 0.20 0.01 -0.27 -0.55 8.34 7.74 3mlfB1 PHE -4 HA -0.17 0.17 0.43 -0.75 4.62 4.30 3mlfB1 PHE -4 HB2 0.02 -0.07 0.01 -0.04 3.15 3.08 3mlfB1 PHE -4 HB3 -0.01 0.08 0.04 -0.04 3.06 3.13 3mlfB1 PHE -4 HD2 0.00 0.01 -0.15 -0.04 7.28 7.10 3mlfB1 PHE -4 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 3mlfB1 PHE -4 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.24 3mlfB1 GLN -3 H 0.16 0.21 -0.15 -0.55 8.47 8.15 3mlfB1 GLN -3 HA 0.11 0.04 0.42 -0.75 4.36 4.18 3mlfB1 GLN -3 HB2 0.12 0.26 0.11 -0.04 2.15 2.60 3mlfB1 GLN -3 HB3 0.10 0.02 -0.07 -0.04 2.02 2.03 3mlfB1 GLN -3 HG2 0.07 -0.04 0.05 -0.04 2.40 2.44 3mlfB1 GLN -3 HG3 0.09 -0.01 0.04 -0.04 2.39 2.47 3mlfB1 GLN -3 HE21 0.08 -0.06 -0.05 -0.04 6.97 6.89 3mlfB1 GLN -3 HE22 0.09 0.03 -0.06 -0.04 7.69 7.71 3mlfB1 SER -2 H -0.01 0.16 -0.82 -0.55 8.46 7.24 3mlfB1 SER -2 HA 0.04 0.03 0.69 -0.75 4.49 4.50 3mlfB1 SER -2 HB2 0.21 0.25 0.06 -0.04 3.95 4.44 3mlfB1 SER -2 HB3 0.21 0.20 0.03 -0.04 3.93 4.32 3mlfB1 ASN -1 H -0.00 0.07 0.15 -0.55 8.53 8.20 3mlfB1 ASN -1 HA -0.06 0.13 0.73 -0.75 4.76 4.81 3mlfB1 ASN -1 HB2 -0.01 -0.08 0.16 -0.04 2.88 2.91 3mlfB1 ASN -1 HB3 -0.01 0.11 -0.01 -0.04 2.79 2.84 3mlfB1 ASN -1 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.93 3mlfB1 ASN -1 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 3mlfB1 ALA 0 H 0.06 -0.15 -0.24 -0.55 8.40 7.53 3mlfB1 ALA 0 HA 0.01 0.36 0.13 -0.75 4.34 4.08 3mlfB1 ALA 0 HB3 0.01 -0.02 -0.24 -0.04 1.41 1.12 3mlfB1 LYS 2 HA 0.21 -0.13 0.31 -0.75 4.32 3.96 3mlfB1 LYS 2 HB2 0.05 0.08 0.06 -0.04 1.87 2.02 3mlfB1 LYS 2 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.73 3mlfB1 LYS 2 HG2 0.05 -0.08 0.04 -0.04 1.46 1.43 3mlfB1 LYS 2 HG3 0.10 0.04 0.07 -0.04 1.46 1.63 3mlfB1 LYS 2 HD2 0.05 0.04 -0.02 -0.04 1.69 1.72 3mlfB1 LYS 2 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.56 3mlfB1 LYS 2 HE2 0.05 -0.00 -0.00 -0.04 2.99 3.00 3mlfB1 LYS 2 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 3mlfB1 THR 3 H 0.11 0.03 0.13 -0.55 8.28 8.01 3mlfB1 THR 3 HA 0.01 0.32 0.97 -0.75 4.39 4.93 3mlfB1 THR 3 HB 0.06 0.01 0.18 -0.04 4.32 4.53 3mlfB1 THR 3 HG23 0.10 0.03 0.00 -0.04 1.22 1.31 3mlfB1 LEU 4 H -0.07 0.26 0.18 -0.55 8.37 8.19 3mlfB1 LEU 4 HA -0.25 0.13 0.39 -0.75 4.35 3.87 3mlfB1 LEU 4 HB2 -0.10 -0.00 0.15 -0.04 1.64 1.65 3mlfB1 LEU 4 HB3 -0.29 0.06 0.02 -0.04 1.64 1.38 3mlfB1 LEU 4 HG -0.21 0.04 0.13 -0.04 1.64 1.56 3mlfB1 LEU 4 HD13 -0.17 0.01 -0.01 -0.04 0.93 0.72 3mlfB1 LEU 4 HD23 -0.84 0.01 -0.03 -0.04 0.89 -0.01 3mlfB1 LYS 5 H 0.00 0.13 -0.06 -0.55 8.42 7.94 3mlfB1 LYS 5 HA 0.05 0.10 0.37 -0.75 4.32 4.08 3mlfB1 LYS 5 HB2 0.04 0.09 0.11 -0.04 1.87 2.07 3mlfB1 LYS 5 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 3mlfB1 LYS 5 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.23 3mlfB1 LYS 5 HG3 0.04 -0.00 0.05 -0.04 1.46 1.50 3mlfB1 LYS 5 HD2 0.04 0.04 -0.02 -0.04 1.69 1.70 3mlfB1 LYS 5 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.63 3mlfB1 LYS 5 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 3mlfB1 LYS 5 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 3mlfB1 GLU 6 H 0.00 0.07 -0.45 -0.55 8.60 7.67 3mlfB1 GLU 6 HA -0.02 0.03 0.37 -0.75 4.29 3.91 3mlfB1 GLU 6 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 3mlfB1 GLU 6 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 3mlfB1 GLU 6 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 3mlfB1 GLU 6 HG3 0.03 -0.10 0.03 -0.04 2.34 2.25 3mlfB1 LEU 7 H -0.09 0.46 -0.15 -0.55 8.37 8.05 3mlfB1 LEU 7 HA -0.25 0.07 0.34 -0.75 4.35 3.76 3mlfB1 LEU 7 HB2 -0.21 0.09 0.13 -0.04 1.64 1.61 3mlfB1 LEU 7 HB3 -1.25 0.00 -0.02 -0.04 1.64 0.34 3mlfB1 LEU 7 HG -0.09 0.12 -0.04 -0.04 1.64 1.58 3mlfB1 LEU 7 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 3mlfB1 LEU 7 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 3mlfB1 ARG 8 H -0.06 0.35 -0.30 -0.55 8.46 7.90 3mlfB1 ARG 8 HA 0.10 0.06 0.34 -0.75 4.34 4.08 3mlfB1 ARG 8 HB2 0.15 -0.00 0.02 -0.04 1.90 2.03 3mlfB1 ARG 8 HB3 0.06 0.11 0.14 -0.04 1.80 2.06 3mlfB1 ARG 8 HG2 0.07 0.10 -0.35 -0.04 1.67 1.46 3mlfB1 ARG 8 HG3 0.10 -0.07 -0.11 -0.04 1.67 1.56 3mlfB1 ARG 8 HD2 0.05 -0.08 -0.57 -0.04 3.22 2.57 3mlfB1 ARG 8 HD3 0.08 -0.03 -0.18 -0.04 3.22 3.05 3mlfB1 THR 9 H -0.00 0.54 -0.00 -0.55 8.28 8.27 3mlfB1 THR 9 HA 0.03 0.01 0.37 -0.75 4.39 4.05 3mlfB1 THR 9 HB -0.00 -0.04 0.08 -0.04 4.32 4.32 3mlfB1 THR 9 HG23 0.02 0.03 0.04 -0.04 1.22 1.26 3mlfB1 ASP 10 H -0.05 0.55 -0.31 -0.55 8.40 8.04 3mlfB1 ASP 10 HA -0.15 -0.03 0.33 -0.75 4.63 4.04 3mlfB1 ASP 10 HB2 -0.12 0.23 0.06 -0.04 2.71 2.84 3mlfB1 ASP 10 HB3 -0.51 -0.04 0.01 -0.04 2.70 2.12 3mlfB1 TYR 11 H 0.15 0.32 -0.61 -0.55 8.29 7.60 3mlfB1 TYR 11 HA 0.04 0.18 0.81 -0.75 4.56 4.83 3mlfB1 TYR 11 HB2 0.14 0.04 0.03 -0.04 3.06 3.22 3mlfB1 TYR 11 HB3 0.07 -0.06 0.13 -0.04 2.98 3.08 3mlfB1 TYR 11 HD2 0.12 0.08 -0.02 -0.04 7.15 7.29 3mlfB1 TYR 11 HE2 0.15 -0.01 -0.02 -0.04 6.85 6.92 3mlfB1 GLY 12 H 0.05 0.60 -0.09 -0.55 8.43 8.44 3mlfB1 GLY 12 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 3mlfB1 GLY 12 HA3 0.04 -0.02 0.29 -0.51 4.01 3.81 3mlfB1 LEU 13 H 0.12 0.32 -0.33 -0.55 8.37 7.93 3mlfB1 LEU 13 HA 0.04 0.08 0.78 -0.75 4.35 4.50 3mlfB1 LEU 13 HB2 0.11 0.11 0.05 -0.04 1.64 1.87 3mlfB1 LEU 13 HB3 0.02 -0.07 -0.08 -0.04 1.64 1.46 3mlfB1 LEU 13 HG 0.10 0.14 -0.08 -0.04 1.64 1.76 3mlfB1 LEU 13 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 3mlfB1 LEU 13 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 3mlfB1 THR 14 H 0.01 0.12 0.10 -0.55 8.28 7.97 3mlfB1 THR 14 HA 0.02 0.20 0.63 -0.75 4.39 4.49 3mlfB1 THR 14 HB 0.01 -0.06 0.14 -0.04 4.32 4.37 3mlfB1 THR 14 HG23 0.01 0.07 0.05 -0.04 1.22 1.31 3mlfB1 GLN 15 H 0.02 0.20 0.12 -0.55 8.47 8.27 3mlfB1 GLN 15 HA 0.03 0.17 0.33 -0.75 4.36 4.13 3mlfB1 GLN 15 HB2 0.02 -0.07 0.07 -0.04 2.15 2.13 3mlfB1 GLN 15 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 3mlfB1 GLN 15 HG2 0.04 0.10 0.01 -0.04 2.40 2.51 3mlfB1 GLN 15 HG3 0.03 -0.04 0.12 -0.04 2.39 2.46 3mlfB1 GLN 15 HE21 0.04 0.02 -0.03 -0.04 6.97 6.96 3mlfB1 GLN 15 HE22 0.05 0.06 -0.07 -0.04 7.69 7.68 3mlfB1 LYS 16 H 0.01 0.07 -0.21 -0.55 8.42 7.73 3mlfB1 LYS 16 HA 0.00 0.02 0.47 -0.75 4.32 4.06 3mlfB1 LYS 16 HB2 0.01 -0.00 0.09 -0.04 1.87 1.92 3mlfB1 LYS 16 HB3 0.00 -0.02 0.09 -0.04 1.79 1.83 3mlfB1 LYS 16 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.44 3mlfB1 LYS 16 HG3 -0.01 0.06 -0.31 -0.04 1.46 1.16 3mlfB1 LYS 16 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 3mlfB1 LYS 16 HD3 0.00 -0.07 0.03 -0.04 1.68 1.60 3mlfB1 LYS 16 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.97 3mlfB1 LYS 16 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 3mlfB1 GLU 17 H -0.01 0.02 -0.13 -0.55 8.60 7.93 3mlfB1 GLU 17 HA -0.04 0.06 0.43 -0.75 4.29 3.98 3mlfB1 GLU 17 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 3mlfB1 GLU 17 HB3 -0.04 0.09 0.07 -0.04 1.99 2.07 3mlfB1 GLU 17 HG2 -0.02 0.05 0.07 -0.04 2.34 2.40 3mlfB1 GLU 17 HG3 -0.01 -0.15 0.12 -0.04 2.34 2.27 3mlfB1 LEU 18 H -0.06 0.51 -0.38 -0.55 8.37 7.90 3mlfB1 LEU 18 HA -0.32 0.08 0.25 -0.75 4.35 3.60 3mlfB1 LEU 18 HB2 -0.07 0.04 -0.05 -0.04 1.64 1.52 3mlfB1 LEU 18 HB3 -0.07 0.04 -0.00 -0.04 1.64 1.57 3mlfB1 LEU 18 HG -0.48 -0.02 -0.18 -0.04 1.64 0.92 3mlfB1 LEU 18 HD13 -0.57 0.01 -0.07 -0.04 0.93 0.25 3mlfB1 LEU 18 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.86 3mlfB1 GLY 19 H -0.04 0.60 -0.02 -0.55 8.43 8.43 3mlfB1 GLY 19 HA2 0.03 0.00 0.44 -0.51 4.01 3.97 3mlfB1 GLY 19 HA3 0.01 -0.03 0.23 -0.51 4.01 3.71 3mlfB1 ASP 20 H -0.04 0.56 -0.13 -0.55 8.40 8.25 3mlfB1 ASP 20 HA -0.00 -0.01 0.42 -0.75 4.63 4.29 3mlfB1 ASP 20 HB2 -0.04 0.12 0.13 -0.04 2.71 2.88 3mlfB1 ASP 20 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 3mlfB1 LEU 21 H -0.13 0.52 -0.12 -0.55 8.37 8.09 3mlfB1 LEU 21 HA -0.06 0.02 0.45 -0.75 4.35 4.01 3mlfB1 LEU 21 HB2 -0.19 -0.03 0.08 -0.04 1.64 1.46 3mlfB1 LEU 21 HB3 -0.46 0.05 0.10 -0.04 1.64 1.29 3mlfB1 LEU 21 HG -0.12 0.03 -0.15 -0.04 1.64 1.36 3mlfB1 LEU 21 HD13 -0.08 -0.01 0.05 -0.04 0.93 0.84 3mlfB1 LEU 21 HD23 -0.39 -0.01 -0.06 -0.04 0.89 0.39 3mlfB1 PHE 22 H -0.03 0.33 -0.33 -0.55 8.34 7.75 3mlfB1 PHE 22 HA -0.07 0.20 0.84 -0.75 4.62 4.83 3mlfB1 PHE 22 HB2 -0.06 0.03 0.02 -0.04 3.15 3.10 3mlfB1 PHE 22 HB3 -0.06 -0.08 0.06 -0.04 3.06 2.94 3mlfB1 PHE 22 HD2 -0.18 0.07 -0.23 -0.04 7.28 6.90 3mlfB1 PHE 22 HE2 -0.81 -0.00 -0.14 -0.04 7.38 6.38 3mlfB1 PHE 22 HZ -0.43 0.05 -0.33 -0.04 7.32 6.57 3mlfB1 LYS 23 H 0.07 0.39 -0.15 -0.55 8.42 8.18 3mlfB1 LYS 23 HA 0.04 -0.01 0.33 -0.75 4.32 3.92 3mlfB1 LYS 23 HB2 0.04 0.14 -0.03 -0.04 1.87 1.98 3mlfB1 LYS 23 HB3 0.03 -0.10 0.14 -0.04 1.79 1.81 3mlfB1 LYS 23 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 3mlfB1 LYS 23 HG3 0.05 0.07 -0.35 -0.04 1.46 1.20 3mlfB1 LYS 23 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 3mlfB1 LYS 23 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 3mlfB1 LYS 23 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3mlfB1 LYS 23 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 3mlfB1 VAL 24 H 0.07 0.55 0.11 -0.55 8.24 8.41 3mlfB1 VAL 24 HA 0.04 0.08 0.52 -0.75 4.13 4.02 3mlfB1 VAL 24 HB 0.07 -0.14 0.06 -0.04 2.12 2.06 3mlfB1 VAL 24 HG13 0.06 0.06 -0.17 -0.04 0.97 0.88 3mlfB1 VAL 24 HG23 0.13 0.01 -0.24 -0.04 0.95 0.81 3mlfB1 SER 25 H 0.04 0.11 0.11 -0.55 8.46 8.18 3mlfB1 SER 25 HA 0.03 0.18 0.45 -0.75 4.49 4.39 3mlfB1 SER 25 HB2 0.02 -0.10 0.13 -0.04 3.95 3.96 3mlfB1 SER 25 HB3 0.02 0.14 0.11 -0.04 3.93 4.16 3mlfB1 SER 26 H 0.02 0.20 0.16 -0.55 8.46 8.30 3mlfB1 SER 26 HA 0.03 0.18 0.41 -0.75 4.49 4.36 3mlfB1 SER 26 HB2 0.02 -0.02 0.08 -0.04 3.95 4.00 3mlfB1 SER 26 HB3 0.02 0.01 -0.06 -0.04 3.93 3.86 3mlfB1 ARG 27 H 0.03 0.10 -0.17 -0.55 8.46 7.87 3mlfB1 ARG 27 HA 0.03 0.07 0.33 -0.75 4.34 4.02 3mlfB1 ARG 27 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 3mlfB1 ARG 27 HB3 0.03 -0.03 0.05 -0.04 1.80 1.81 3mlfB1 ARG 27 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 3mlfB1 ARG 27 HG3 0.03 0.04 -0.22 -0.04 1.67 1.48 3mlfB1 ARG 27 HD2 0.03 -0.04 0.05 -0.04 3.22 3.22 3mlfB1 ARG 27 HD3 0.02 -0.01 0.02 -0.04 3.22 3.22 3mlfB1 THR 28 H 0.04 0.05 -0.41 -0.55 8.28 7.42 3mlfB1 THR 28 HA 0.05 0.04 0.50 -0.75 4.39 4.23 3mlfB1 THR 28 HB 0.07 0.18 0.04 -0.04 4.32 4.57 3mlfB1 THR 28 HG23 0.09 0.02 -0.11 -0.04 1.22 1.17 3mlfB1 ILE 29 H 0.07 0.26 -0.27 -0.55 8.25 7.77 3mlfB1 ILE 29 HA 0.15 0.07 0.23 -0.75 4.18 3.88 3mlfB1 ILE 29 HB 0.07 -0.05 0.14 -0.04 1.89 2.01 3mlfB1 ILE 29 HG12 0.09 0.08 -0.05 -0.04 1.49 1.57 3mlfB1 ILE 29 HG13 0.06 0.01 -0.07 -0.04 1.21 1.17 3mlfB1 ILE 29 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 3mlfB1 ILE 29 HD13 0.21 0.01 -0.19 -0.04 0.88 0.87 3mlfB1 GLN 30 H 0.06 0.54 -0.03 -0.55 8.47 8.49 3mlfB1 GLN 30 HA 0.05 -0.03 0.34 -0.75 4.36 3.97 3mlfB1 GLN 30 HB2 0.04 0.03 0.14 -0.04 2.15 2.31 3mlfB1 GLN 30 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.97 3mlfB1 GLN 30 HG2 0.03 -0.00 0.00 -0.04 2.40 2.39 3mlfB1 GLN 30 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 3mlfB1 GLN 30 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.85 3mlfB1 GLN 30 HE22 0.02 -0.05 -0.12 -0.04 7.69 7.50 3mlfB1 ASN 31 H 0.05 0.60 -0.20 -0.55 8.53 8.43 3mlfB1 ASN 31 HA 0.04 -0.08 0.09 -0.75 4.76 4.05 3mlfB1 ASN 31 HB2 0.04 0.16 0.17 -0.04 2.88 3.22 3mlfB1 ASN 31 HB3 0.03 -0.06 0.14 -0.04 2.79 2.86 3mlfB1 ASN 31 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.89 3mlfB1 ASN 31 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 3mlfB1 GLU 33 HA 0.02 -0.24 0.29 -0.75 4.29 3.61 3mlfB1 GLU 33 HB2 0.05 0.14 0.08 -0.04 2.09 2.32 3mlfB1 GLU 33 HB3 0.05 -0.16 0.03 -0.04 1.99 1.87 3mlfB1 GLU 33 HG2 0.06 -0.20 -0.06 -0.04 2.34 2.10 3mlfB1 GLU 33 HG3 0.10 0.36 0.06 -0.04 2.34 2.81 3mlfB1 LYS 34 H 0.04 0.61 -1.21 -0.55 8.42 7.30 3mlfB1 LYS 34 HA 0.05 -0.03 0.54 -0.75 4.32 4.12 3mlfB1 LYS 34 HB2 0.03 -0.03 0.03 -0.04 1.87 1.86 3mlfB1 LYS 34 HB3 0.03 0.16 0.15 -0.04 1.79 2.09 3mlfB1 LYS 34 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.43 3mlfB1 LYS 34 HG3 0.04 -0.14 0.01 -0.04 1.46 1.34 3mlfB1 LYS 34 HD2 0.03 -0.07 0.03 -0.04 1.69 1.64 3mlfB1 LYS 34 HD3 0.03 0.03 0.02 -0.04 1.68 1.71 3mlfB1 LYS 34 HE2 0.02 0.03 -0.01 -0.04 2.99 3.00 3mlfB1 LYS 34 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 3mlfB1 ASP 35 H 0.03 0.83 0.34 -0.55 8.40 9.06 3mlfB1 ASP 35 HA 0.04 0.09 0.95 -0.75 4.63 4.96 3mlfB1 ASP 35 HB2 0.04 -0.05 -0.08 -0.04 2.71 2.58 3mlfB1 ASP 35 HB3 0.03 0.11 0.15 -0.04 2.70 2.95 3mlfB1 SER 36 H -0.01 0.73 0.29 -0.55 8.46 8.93 3mlfB1 SER 36 HA -0.02 0.21 0.53 -0.75 4.49 4.45 3mlfB1 SER 36 HB2 -0.11 -0.40 0.22 -0.04 3.95 3.61 3mlfB1 SER 36 HB3 -0.10 0.07 0.14 -0.04 3.93 4.00 3mlfB1 THR 37 H -0.02 0.05 -0.21 -0.55 8.28 7.55 3mlfB1 THR 37 HA -0.05 0.08 0.18 -0.75 4.39 3.84 3mlfB1 THR 37 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 3mlfB1 THR 37 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 3mlfB1 ASN 38 H -0.00 0.07 -0.47 -0.55 8.53 7.58 3mlfB1 ASN 38 HA -0.00 0.30 0.98 -0.75 4.76 5.28 3mlfB1 ASN 38 HB2 0.01 -0.01 -0.01 -0.04 2.88 2.82 3mlfB1 ASN 38 HB3 0.01 0.01 0.12 -0.04 2.79 2.88 3mlfB1 ASN 38 HD21 0.01 0.00 -0.09 -0.04 7.03 6.91 3mlfB1 ASN 38 HD22 0.01 0.00 -0.08 -0.04 7.74 7.63 3mlfB1 ILE 39 H -0.01 0.60 -0.19 -0.55 8.25 8.10 3mlfB1 ILE 39 HA 0.02 -0.05 0.35 -0.75 4.18 3.75 3mlfB1 ILE 39 HB -0.01 0.01 0.15 -0.04 1.89 2.00 3mlfB1 ILE 39 HG12 0.04 -0.02 -0.09 -0.04 1.49 1.38 3mlfB1 ILE 39 HG13 0.05 -0.07 0.10 -0.04 1.21 1.25 3mlfB1 ILE 39 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.88 3mlfB1 ILE 39 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 3mlfB1 LYS 40 H 0.03 0.08 0.21 -0.55 8.42 8.18 3mlfB1 LYS 40 HA 0.01 0.17 0.71 -0.75 4.32 4.45 3mlfB1 LYS 40 HB2 0.02 -0.06 0.14 -0.04 1.87 1.93 3mlfB1 LYS 40 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 3mlfB1 LYS 40 HG2 0.01 0.05 0.09 -0.04 1.46 1.57 3mlfB1 LYS 40 HG3 0.02 0.06 0.12 -0.04 1.46 1.62 3mlfB1 LYS 40 HD2 0.02 -0.00 0.05 -0.04 1.69 1.71 3mlfB1 LYS 40 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 3mlfB1 LYS 40 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 3mlfB1 LYS 40 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 3mlfB1 ASP 41 H 0.00 0.22 0.17 -0.55 8.40 8.25 3mlfB1 ASP 41 HA 0.03 0.09 0.28 -0.75 4.63 4.28 3mlfB1 ASP 41 HB2 -0.01 0.06 0.12 -0.04 2.71 2.85 3mlfB1 ASP 41 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 3mlfB1 SER 42 H -0.01 0.07 -0.20 -0.55 8.46 7.78 3mlfB1 SER 42 HA -0.03 0.10 0.36 -0.75 4.49 4.16 3mlfB1 SER 42 HB2 -0.03 0.10 -0.01 -0.04 3.95 3.97 3mlfB1 SER 42 HB3 -0.02 0.01 0.08 -0.04 3.93 3.97 3mlfB1 LEU 43 H 0.01 0.28 -0.47 -0.55 8.37 7.64 3mlfB1 LEU 43 HA -0.11 0.18 0.62 -0.75 4.35 4.29 3mlfB1 LEU 43 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 3mlfB1 LEU 43 HB3 0.07 0.01 0.12 -0.04 1.64 1.79 3mlfB1 LEU 43 HG 0.27 0.00 -0.21 -0.04 1.64 1.66 3mlfB1 LEU 43 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 3mlfB1 LEU 43 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 3mlfB1 LEU 44 H 0.07 0.38 0.05 -0.55 8.37 8.32 3mlfB1 LEU 44 HA 0.18 0.00 0.44 -0.75 4.35 4.22 3mlfB1 LEU 44 HB2 0.06 -0.01 -0.03 -0.04 1.64 1.63 3mlfB1 LEU 44 HB3 0.07 0.06 0.04 -0.04 1.64 1.77 3mlfB1 LEU 44 HG 0.14 0.02 -0.15 -0.04 1.64 1.62 3mlfB1 LEU 44 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 3mlfB1 LEU 44 HD23 0.21 -0.00 -0.08 -0.04 0.89 0.98 3mlfB1 SER 45 H -0.00 0.46 -0.49 -0.55 8.46 7.89 3mlfB1 SER 45 HA 0.03 0.00 0.12 -0.75 4.49 3.90 3mlfB1 SER 45 HB2 -0.06 0.07 -0.07 -0.04 3.95 3.86 3mlfB1 SER 45 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.85 3mlfB1 LYS 46 H -0.20 0.27 -0.35 -0.55 8.42 7.58 3mlfB1 LYS 46 HA -0.27 0.06 0.63 -0.75 4.32 3.99 3mlfB1 LYS 46 HB2 -1.19 0.05 0.17 -0.04 1.87 0.86 3mlfB1 LYS 46 HB3 -1.60 -0.04 0.03 -0.04 1.79 0.14 3mlfB1 LYS 46 HG2 -0.29 -0.05 0.05 -0.04 1.46 1.13 3mlfB1 LYS 46 HG3 -0.29 0.17 0.17 -0.04 1.46 1.47 3mlfB1 LYS 46 HD2 -0.34 -0.04 0.09 -0.04 1.69 1.36 3mlfB1 LYS 46 HD3 -0.49 -0.02 0.08 -0.04 1.68 1.21 3mlfB1 LYS 46 HE2 -0.12 -0.06 0.03 -0.04 2.99 2.80 3mlfB1 LYS 46 HE3 -0.11 -0.02 0.04 -0.04 2.99 2.86 3mlfB1 TYR 47 H -0.15 0.30 -0.09 -0.55 8.29 7.81 3mlfB1 TYR 47 HA 0.49 -0.03 0.30 -0.75 4.56 4.57 3mlfB1 TYR 47 HB2 0.10 0.22 0.11 -0.04 3.06 3.45 3mlfB1 TYR 47 HB3 0.22 -0.04 0.03 -0.04 2.98 3.15 3mlfB1 TYR 47 HD2 0.23 0.06 -0.09 -0.04 7.15 7.31 3mlfB1 TYR 47 HE2 0.20 -0.01 -0.09 -0.04 6.85 6.91 3mlfB1 SER 49 HA 0.01 -0.14 0.36 -0.75 4.49 3.97 3mlfB1 SER 49 HB2 -0.03 0.15 0.23 -0.04 3.95 4.26 3mlfB1 SER 49 HB3 -0.07 0.03 0.17 -0.04 3.93 4.03 3mlfB1 ALA 50 H -0.06 0.99 -0.25 -0.55 8.40 8.53 3mlfB1 ALA 50 HA -0.17 -0.02 0.36 -0.75 4.34 3.76 3mlfB1 ALA 50 HB3 -0.39 -0.03 0.01 -0.04 1.41 0.97 3mlfB1 PHE 51 H 0.07 0.53 0.02 -0.55 8.34 8.41 3mlfB1 PHE 51 HA 0.02 0.14 0.52 -0.75 4.62 4.56 3mlfB1 PHE 51 HB2 0.16 0.18 0.05 -0.04 3.15 3.50 3mlfB1 PHE 51 HB3 0.17 -0.04 0.09 -0.04 3.06 3.24 3mlfB1 PHE 51 HD2 0.18 0.06 -0.02 -0.04 7.28 7.46 3mlfB1 PHE 51 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.22 3mlfB1 PHE 51 HZ -0.03 -0.08 -0.16 -0.04 7.32 7.01 3mlfB1 ASN 52 H 0.07 0.34 -0.48 -0.55 8.53 7.91 3mlfB1 ASN 52 HA 0.07 0.00 0.25 -0.75 4.76 4.34 3mlfB1 ASN 52 HB2 0.06 0.00 -0.02 -0.04 2.88 2.87 3mlfB1 ASN 52 HB3 0.09 0.00 0.06 -0.04 2.79 2.90 3mlfB1 ASN 52 HD21 0.04 -0.06 -0.00 -0.04 7.03 6.96 3mlfB1 ASN 52 HD22 0.06 0.01 0.05 -0.04 7.74 7.82 3mlfB1 VAL 53 H 0.14 0.24 -0.26 -0.55 8.24 7.81 3mlfB1 VAL 53 HA 0.09 0.18 0.83 -0.75 4.13 4.47 3mlfB1 VAL 53 HB 0.08 -0.01 -0.05 -0.04 2.12 2.10 3mlfB1 VAL 53 HG13 0.13 0.09 -0.19 -0.04 0.97 0.96 3mlfB1 VAL 53 HG23 0.18 -0.01 -0.28 -0.04 0.95 0.80 3mlfB1 LYS 54 H 0.06 0.13 0.07 -0.55 8.42 8.13 3mlfB1 LYS 54 HA 0.08 0.00 0.71 -0.75 4.32 4.35 3mlfB1 LYS 54 HB2 0.05 0.00 -0.02 -0.04 1.87 1.86 3mlfB1 LYS 54 HB3 0.07 0.00 0.09 -0.04 1.79 1.92 3mlfB1 LYS 54 HG2 0.05 0.00 -0.04 -0.04 1.46 1.43 3mlfB1 LYS 54 HG3 0.04 0.00 -0.01 -0.04 1.46 1.45 3mlfB1 LYS 54 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 3mlfB1 LYS 54 HD3 0.05 0.06 -0.09 -0.04 1.68 1.66 3mlfB1 LYS 54 HE2 0.04 0.05 -0.18 -0.04 2.99 2.86 3mlfB1 LYS 54 HE3 0.04 0.03 -0.10 -0.04 2.99 2.91 3mlfB1 TYR 55 H 0.18 0.18 0.10 -0.55 8.29 8.20 3mlfB1 TYR 55 HA 0.00 0.14 0.39 -0.75 4.56 4.34 3mlfB1 TYR 55 HB2 -0.00 0.05 0.11 -0.04 3.06 3.18 3mlfB1 TYR 55 HB3 -0.01 -0.06 0.14 -0.04 2.98 3.01 3mlfB1 TYR 55 HD2 -0.02 -0.01 -0.07 -0.04 7.15 7.00 3mlfB1 TYR 55 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.71 3mlfB1 ASP 56 H 0.13 0.05 -0.13 -0.55 8.40 7.90 3mlfB1 ASP 56 HA -0.11 0.07 0.29 -0.75 4.63 4.13 3mlfB1 ASP 56 HB2 0.03 -0.06 -0.05 -0.04 2.71 2.59 3mlfB1 ASP 56 HB3 0.00 0.10 -0.08 -0.04 2.70 2.68 3mlfB1 ASP 57 H -0.02 0.26 -0.60 -0.55 8.40 7.49 3mlfB1 ASP 57 HA 0.01 0.23 0.63 -0.75 4.63 4.74 3mlfB1 ASP 57 HB2 0.03 0.09 0.03 -0.04 2.71 2.82 3mlfB1 ASP 57 HB3 0.04 0.05 0.09 -0.04 2.70 2.84 3mlfB1 ILE 58 H -0.16 0.47 -0.16 -0.55 8.25 7.85 3mlfB1 ILE 58 HA -0.06 0.36 0.92 -0.75 4.18 4.64 3mlfB1 ILE 58 HB -0.25 -0.01 0.06 -0.04 1.89 1.65 3mlfB1 ILE 58 HG12 -0.01 0.04 -0.24 -0.04 1.49 1.24 3mlfB1 ILE 58 HG13 -0.05 0.15 -0.09 -0.04 1.21 1.17 3mlfB1 ILE 58 HG23 -0.17 -0.03 -0.26 -0.04 0.93 0.43 3mlfB1 ILE 58 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 3mlfB1 PHE 59 H -0.08 1.04 0.38 -0.55 8.34 9.13 3mlfB1 PHE 59 HA -0.37 0.10 0.71 -0.75 4.62 4.31 3mlfB1 PHE 59 HB2 -1.18 0.10 -0.18 -0.04 3.15 1.85 3mlfB1 PHE 59 HB3 -0.63 -0.12 -0.05 -0.04 3.06 2.22 3mlfB1 PHE 59 HD2 -0.46 -0.02 -0.23 -0.04 7.28 6.53 3mlfB1 PHE 59 HE2 -0.08 -0.09 -0.30 -0.04 7.38 6.87 3mlfB1 PHE 59 HZ -0.03 -0.10 -0.17 -0.04 7.32 6.97 3mlfB1 LEU 60 H -0.99 0.25 0.15 -0.55 8.37 7.24 3mlfB1 LEU 60 HA -0.30 0.09 0.85 -0.75 4.35 4.24 3mlfB1 LEU 60 HB2 -0.38 0.06 0.06 -0.04 1.64 1.34 3mlfB1 LEU 60 HB3 -0.24 -0.02 -0.12 -0.04 1.64 1.22 3mlfB1 LEU 60 HG -0.14 0.04 -0.08 -0.04 1.64 1.42 3mlfB1 LEU 60 HD13 -0.19 -0.01 -0.21 -0.04 0.93 0.47 3mlfB1 LEU 60 HD23 -0.20 0.03 -0.09 -0.04 0.89 0.59 3mlfB1 GLY 61 H -0.14 0.21 0.20 -0.55 8.43 8.16 3mlfB1 GLY 61 HA2 -0.11 0.08 0.30 -0.51 4.01 3.77 3mlfB1 GLY 61 HA3 -0.12 0.12 0.56 -0.51 4.01 4.06 3mlfB1 ASN 62 H 0.09 0.14 0.23 -0.55 8.53 8.43 3mlfB1 ASN 62 HA 0.06 0.15 0.73 -0.75 4.76 4.94 3mlfB1 ASN 62 HB2 0.08 0.04 0.25 -0.04 2.88 3.21 3mlfB1 ASN 62 HB3 0.06 0.08 0.16 -0.04 2.79 3.05 3mlfB1 ASN 62 HD21 0.15 0.07 0.06 -0.04 7.03 7.28 3mlfB1 ASN 62 HD22 0.08 0.09 0.08 -0.04 7.74 7.95 3mlfB1 GLU 63 H 0.09 0.16 0.26 -0.55 8.60 8.57 3mlfB1 GLU 63 HA 0.10 0.28 0.37 -0.75 4.29 4.29 3mlfB1 GLU 63 HB2 0.06 0.04 0.22 -0.04 2.09 2.38 3mlfB1 GLU 63 HB3 0.09 -0.06 0.12 -0.04 1.99 2.09 3mlfB1 GLU 63 HG2 0.06 -0.06 0.10 -0.04 2.34 2.39 3mlfB1 GLU 63 HG3 0.06 0.11 0.19 -0.04 2.34 2.65 3mlfB1 TYR 64 H 0.24 -0.02 -0.37 -0.55 8.29 7.59 3mlfB1 TYR 64 HA 0.11 0.14 0.38 -0.75 4.56 4.44 3mlfB1 TYR 64 HB2 0.05 0.06 0.07 -0.04 3.06 3.20 3mlfB1 TYR 64 HB3 0.07 -0.08 0.09 -0.04 2.98 3.02 3mlfB1 TYR 64 HD2 0.08 -0.02 -0.03 -0.04 7.15 7.14 3mlfB1 TYR 64 HE2 0.08 0.04 -0.02 -0.04 6.85 6.91 3mlfB1 GLU 65 H 0.21 0.03 -0.11 -0.55 8.60 8.19 3mlfB1 GLU 65 HA -0.09 0.10 0.49 -0.75 4.29 4.03 3mlfB1 GLU 65 HB2 0.24 -0.08 0.13 -0.04 2.09 2.34 3mlfB1 GLU 65 HB3 0.48 0.11 -0.01 -0.04 1.99 2.52 3mlfB1 GLU 65 HG2 0.21 0.10 0.05 -0.04 2.34 2.67 3mlfB1 GLU 65 HG3 0.30 -0.06 0.05 -0.04 2.34 2.59 3mlfB1 ASN 66 H 0.19 0.59 -0.22 -0.55 8.53 8.54 3mlfB1 ASN 66 HA -0.02 0.03 0.32 -0.75 4.76 4.33 3mlfB1 ASN 66 HB2 0.13 0.00 0.07 -0.04 2.88 3.04 3mlfB1 ASN 66 HB3 0.11 -0.05 0.04 -0.04 2.79 2.84 3mlfB1 ASN 66 HD21 0.08 -0.10 -0.13 -0.04 7.03 6.84 3mlfB1 ASN 66 HD22 0.09 0.23 -0.05 -0.04 7.74 7.98 3mlfB1 PHE 67 H 0.14 0.39 -0.40 -0.55 8.34 7.93 3mlfB1 PHE 67 HA -0.05 0.04 0.30 -0.75 4.62 4.16 3mlfB1 PHE 67 HB2 -0.02 0.09 0.16 -0.04 3.15 3.35 3mlfB1 PHE 67 HB3 -0.10 0.11 0.19 -0.04 3.06 3.22 3mlfB1 PHE 67 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.19 3mlfB1 PHE 67 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 3mlfB1 PHE 67 HZ -0.02 0.02 -0.00 -0.04 7.32 7.28 3mlfB1 VAL 68 H -0.17 0.50 0.01 -0.55 8.24 8.03 3mlfB1 VAL 68 HA -0.26 0.03 0.41 -0.75 4.13 3.56 3mlfB1 VAL 68 HB -0.22 0.08 0.19 -0.04 2.12 2.13 3mlfB1 VAL 68 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.80 3mlfB1 VAL 68 HG23 -0.51 0.05 0.08 -0.04 0.95 0.53 3mlfB1 PHE 69 H -0.14 0.56 -0.32 -0.55 8.34 7.89 3mlfB1 PHE 69 HA -0.27 -0.04 0.32 -0.75 4.62 3.87 3mlfB1 PHE 69 HB2 -1.10 -0.00 -0.03 -0.04 3.15 1.98 3mlfB1 PHE 69 HB3 -0.84 0.05 0.09 -0.04 3.06 2.32 3mlfB1 PHE 69 HD2 -0.33 -0.01 -0.20 -0.04 7.28 6.70 3mlfB1 PHE 69 HE2 0.01 0.06 -0.14 -0.04 7.38 7.27 3mlfB1 PHE 69 HZ 0.18 0.24 -0.46 -0.04 7.32 7.23 3mlfB1 THR 70 H -0.16 0.63 0.04 -0.55 8.28 8.24 3mlfB1 THR 70 HA -0.41 0.07 0.39 -0.75 4.39 3.68 3mlfB1 THR 70 HB -0.17 -0.01 -0.00 -0.04 4.32 4.09 3mlfB1 THR 70 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 3mlfB1 ASN 71 H -0.48 0.73 -0.02 -0.55 8.53 8.21 3mlfB1 ASN 71 HA -0.37 -0.01 0.39 -0.75 4.76 4.02 3mlfB1 ASN 71 HB2 -1.16 0.11 0.15 -0.04 2.88 1.93 3mlfB1 ASN 71 HB3 -0.49 0.02 0.14 -0.04 2.79 2.42 3mlfB1 ASN 71 HD21 -0.13 -0.01 -0.03 -0.04 7.03 6.81 3mlfB1 ASN 71 HD22 -0.22 0.01 -0.06 -0.04 7.74 7.43 3mlfB1 ASP 72 H -0.32 0.61 -0.22 -0.55 8.40 7.93 3mlfB1 ASP 72 HA -0.17 0.02 0.46 -0.75 4.63 4.19 3mlfB1 ASP 72 HB2 -0.19 0.22 0.25 -0.04 2.71 2.95 3mlfB1 ASP 72 HB3 -0.06 -0.22 0.05 -0.04 2.70 2.42 3mlfB1 LYS 73 H -0.54 0.62 -0.13 -0.55 8.42 7.82 3mlfB1 LYS 73 HA -0.94 -0.02 0.50 -0.75 4.32 3.11 3mlfB1 LYS 73 HB2 -1.11 0.12 0.21 -0.04 1.87 1.05 3mlfB1 LYS 73 HB3 -0.63 0.11 0.22 -0.04 1.79 1.44 3mlfB1 LYS 73 HG2 -1.19 -0.07 0.03 -0.04 1.46 0.19 3mlfB1 LYS 73 HG3 -2.51 0.07 0.07 -0.04 1.46 -0.94 3mlfB1 LYS 73 HD2 -0.42 -0.02 0.02 -0.04 1.69 1.22 3mlfB1 LYS 73 HD3 -0.39 -0.02 -0.02 -0.04 1.68 1.22 3mlfB1 LYS 73 HE2 -0.14 0.11 0.06 -0.04 2.99 2.97 3mlfB1 LYS 73 HE3 -0.27 -0.05 0.02 -0.04 2.99 2.64 3mlfB1 LYS 74 H -0.33 0.55 -0.11 -0.55 8.42 7.98 3mlfB1 LYS 74 HA -0.20 0.02 0.44 -0.75 4.32 3.82 3mlfB1 LYS 74 HB2 -0.19 -0.00 0.11 -0.04 1.87 1.75 3mlfB1 LYS 74 HB3 -0.19 0.16 0.19 -0.04 1.79 1.91 3mlfB1 LYS 74 HG2 -0.11 -0.05 -0.05 -0.04 1.46 1.21 3mlfB1 LYS 74 HG3 -0.11 -0.02 0.03 -0.04 1.46 1.31 3mlfB1 LYS 74 HD2 -0.12 0.05 -0.03 -0.04 1.69 1.56 3mlfB1 LYS 74 HD3 -0.08 -0.03 -0.05 -0.04 1.68 1.48 3mlfB1 LYS 74 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.86 3mlfB1 LYS 74 HE3 -0.12 0.01 0.00 -0.04 2.99 2.84 3mlfB1 LYS 75 H -0.17 0.41 -0.13 -0.55 8.42 7.97 3mlfB1 LYS 75 HA -0.07 0.02 0.41 -0.75 4.32 3.92 3mlfB1 LYS 75 HB2 -0.10 0.13 0.20 -0.04 1.87 2.05 3mlfB1 LYS 75 HB3 -0.06 -0.03 -0.02 -0.04 1.79 1.64 3mlfB1 LYS 75 HG2 -0.07 -0.03 0.03 -0.04 1.46 1.36 3mlfB1 LYS 75 HG3 -0.11 0.04 0.06 -0.04 1.46 1.42 3mlfB1 LYS 75 HD2 -0.11 0.01 -0.05 -0.04 1.69 1.50 3mlfB1 LYS 75 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.57 3mlfB1 LYS 75 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 3mlfB1 LYS 75 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3mlfB1 SER 76 H -0.09 0.55 -0.06 -0.55 8.46 8.32 3mlfB1 SER 76 HA 0.03 0.01 0.51 -0.75 4.49 4.29 3mlfB1 SER 76 HB2 -0.07 0.28 0.21 -0.04 3.95 4.33 3mlfB1 SER 76 HB3 0.16 0.00 -0.05 -0.04 3.93 4.00 3mlfB1 ILE 77 H -0.08 0.48 -0.14 -0.55 8.25 7.95 3mlfB1 ILE 77 HA 0.03 0.03 0.40 -0.75 4.18 3.88 3mlfB1 ILE 77 HB -0.10 0.15 0.18 -0.04 1.89 2.09 3mlfB1 ILE 77 HG12 -0.06 -0.01 0.03 -0.04 1.49 1.40 3mlfB1 ILE 77 HG13 -0.00 -0.03 0.06 -0.04 1.21 1.19 3mlfB1 ILE 77 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 3mlfB1 ILE 77 HD13 -0.11 -0.00 0.03 -0.04 0.88 0.75 3mlfB1 ILE 78 H -0.04 0.42 -0.18 -0.55 8.25 7.91 3mlfB1 ILE 78 HA 0.03 0.02 0.40 -0.75 4.18 3.87 3mlfB1 ILE 78 HB -0.03 0.09 0.17 -0.04 1.89 2.09 3mlfB1 ILE 78 HG12 -0.05 -0.05 0.04 -0.04 1.49 1.39 3mlfB1 ILE 78 HG13 -0.06 0.16 0.10 -0.04 1.21 1.37 3mlfB1 ILE 78 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 3mlfB1 ILE 78 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.70 3mlfB1 LEU 79 H 0.02 0.40 -0.37 -0.55 8.37 7.87 3mlfB1 LEU 79 HA 0.02 0.03 0.40 -0.75 4.35 4.04 3mlfB1 LEU 79 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.65 3mlfB1 LEU 79 HB3 -0.00 0.11 0.21 -0.04 1.64 1.92 3mlfB1 LEU 79 HG -0.02 0.00 -0.13 -0.04 1.64 1.45 3mlfB1 LEU 79 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 3mlfB1 LEU 79 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 3mlfB1 ALA 80 H 0.05 0.69 0.07 -0.55 8.40 8.66 3mlfB1 ALA 80 HA 0.03 0.04 0.51 -0.75 4.34 4.17 3mlfB1 ALA 80 HB3 0.08 0.01 0.09 -0.04 1.41 1.54 3mlfB1 PHE 81 H 0.18 0.53 -0.16 -0.55 8.34 8.33 3mlfB1 PHE 81 HA -0.00 0.03 0.42 -0.75 4.62 4.31 3mlfB1 PHE 81 HB2 -0.01 0.02 0.12 -0.04 3.15 3.23 3mlfB1 PHE 81 HB3 -0.02 0.07 0.10 -0.04 3.06 3.18 3mlfB1 PHE 81 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.16 3mlfB1 PHE 81 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 3mlfB1 PHE 81 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 3mlfB1 LYS 82 H 0.10 0.38 -0.36 -0.55 8.42 7.99 3mlfB1 LYS 82 HA -0.05 -0.01 0.39 -0.75 4.32 3.90 3mlfB1 LYS 82 HB2 0.05 0.18 0.22 -0.04 1.87 2.27 3mlfB1 LYS 82 HB3 0.01 -0.05 0.05 -0.04 1.79 1.75 3mlfB1 LYS 82 HG2 0.05 -0.06 0.08 -0.04 1.46 1.48 3mlfB1 LYS 82 HG3 0.16 -0.03 0.04 -0.04 1.46 1.58 3mlfB1 LYS 82 HD2 0.06 0.07 0.02 -0.04 1.69 1.79 3mlfB1 LYS 82 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 3mlfB1 LYS 82 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 3mlfB1 LYS 82 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 3mlfB1 GLU 83 H -0.05 0.36 -0.57 -0.55 8.60 7.80 3mlfB1 GLU 83 HA -0.05 0.02 0.53 -0.75 4.29 4.04 3mlfB1 GLU 83 HB2 -0.03 0.23 0.19 -0.04 2.09 2.45 3mlfB1 GLU 83 HB3 -0.03 -0.09 0.24 -0.04 1.99 2.07 3mlfB1 GLU 83 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.24 3mlfB1 GLU 83 HG3 -0.01 0.22 0.06 -0.04 2.34 2.57 3mlfB1 LYS 84 H -0.16 0.19 -0.97 -0.55 8.42 6.92 3mlfB1 LYS 84 HA -0.09 0.02 0.01 -0.75 4.32 3.51 3mlfB1 LYS 84 HB2 -0.15 -0.08 0.08 -0.04 1.87 1.68 3mlfB1 LYS 84 HB3 -0.10 0.05 0.21 -0.04 1.79 1.91 3mlfB1 LYS 84 HG2 -0.26 0.13 -0.41 -0.04 1.46 0.88 3mlfB1 LYS 84 HG3 -0.31 -0.07 -0.02 -0.04 1.46 1.02 3mlfB1 LYS 84 HD2 -0.08 -0.06 -0.03 -0.04 1.69 1.49 3mlfB1 LYS 84 HD3 -0.08 0.12 -0.20 -0.04 1.68 1.48 3mlfB1 LYS 84 HE2 -0.14 -0.00 -0.03 -0.04 2.99 2.77 3mlfB1 LYS 84 HE3 -0.06 -0.08 -0.02 -0.04 2.99 2.79