============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 3 1.040 3.384 -9.976 -7.857 -99.200 -91.000 TRP6 3 1.020 2.602 -7.806 -7.180 -99.200 -91.000 PHE 11 1.000 5.431 -2.881 7.396 -99.200 -91.000 PHE 18 1.000 3.409 7.898 3.945 -99.200 -91.000 TYR 29 0.840 -12.347 9.862 -3.593 -99.200 -91.000 PHE 34 1.000 -5.660 3.563 9.437 -99.200 -91.000 TYR 47 0.840 13.991 -7.696 -9.147 -99.200 -91.000 PHE 52 1.000 24.669 -5.241 -17.806 -99.200 -91.000 TYR 58 0.840 11.869 -4.194 -0.778 -99.200 -91.000 TYR 60 0.840 5.404 -2.737 1.335 -99.200 -91.000 TYR 63 0.840 -8.327 -4.073 -2.127 -99.200 -91.000 TYR 65 0.840 -13.506 -1.288 5.722 -99.200 -91.000 PHE 71 1.000 -11.645 5.427 -0.552 -99.200 -91.000 TYR 79 0.840 18.054 -1.820 -0.177 -99.200 -91.000 PHE 89 1.000 -7.121 6.418 -0.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fa3A1 GLY 1 HA2 -0.03 -0.05 0.14 -0.51 4.01 3.56 1fa3A1 GLY 1 HA3 -0.00 -0.00 0.12 -0.51 4.01 3.61 1fa3A1 GLU 2 H 0.01 0.27 0.03 -0.55 8.60 8.36 1fa3A1 GLU 2 HA -0.12 0.03 0.89 -0.75 4.29 4.34 1fa3A1 GLU 2 HB2 0.05 0.03 0.19 -0.04 2.09 2.32 1fa3A1 GLU 2 HB3 0.05 0.02 0.09 -0.04 1.99 2.10 1fa3A1 GLU 2 HG2 0.02 0.02 -0.02 -0.04 2.34 2.31 1fa3A1 GLU 2 HG3 0.02 -0.04 -0.06 -0.04 2.34 2.22 1fa3A1 TRP 3 H -0.32 0.07 0.17 -0.55 7.97 7.35 1fa3A1 TRP 3 HA 0.02 0.11 0.30 -0.75 4.62 4.30 1fa3A1 TRP 3 HB2 0.03 0.01 -0.06 -0.04 3.23 3.17 1fa3A1 TRP 3 HB3 0.03 -0.01 0.11 -0.04 3.23 3.31 1fa3A1 TRP 3 HD1 0.03 -0.00 -0.02 -0.04 7.22 7.19 1fa3A1 TRP 3 HE1 0.03 -0.00 -0.00 -0.04 10.20 10.18 1fa3A1 TRP 3 HE3 0.03 0.03 -0.23 -0.04 7.59 7.38 1fa3A1 TRP 3 HZ2 0.03 -0.00 -0.03 -0.04 7.44 7.39 1fa3A1 TRP 3 HZ3 0.04 0.01 -0.20 -0.04 7.13 6.94 1fa3A1 TRP 3 HH2 0.04 -0.02 -0.08 -0.04 7.19 7.09 1fa3A1 GLU 4 H 0.16 0.56 0.14 -0.55 8.60 8.91 1fa3A1 GLU 4 HA 0.12 0.14 0.89 -0.75 4.29 4.69 1fa3A1 GLU 4 HB2 0.07 0.09 -0.15 -0.04 2.09 2.06 1fa3A1 GLU 4 HB3 0.05 0.04 -0.05 -0.04 1.99 1.99 1fa3A1 GLU 4 HG2 0.06 0.17 0.05 -0.04 2.34 2.57 1fa3A1 GLU 4 HG3 0.06 -0.04 0.13 -0.04 2.34 2.45 1fa3A1 ILE 5 H 0.08 0.15 0.20 -0.55 8.25 8.13 1fa3A1 ILE 5 HA 0.12 0.20 0.76 -0.75 4.18 4.51 1fa3A1 ILE 5 HB 0.07 -0.01 0.10 -0.04 1.89 2.01 1fa3A1 ILE 5 HG12 0.07 0.01 0.05 -0.04 1.49 1.58 1fa3A1 ILE 5 HG13 0.05 0.01 0.03 -0.04 1.21 1.27 1fa3A1 ILE 5 HG23 0.08 0.00 0.01 -0.04 0.93 0.99 1fa3A1 ILE 5 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.79 1fa3A1 ILE 6 H 0.14 0.64 0.36 -0.55 8.25 8.84 1fa3A1 ILE 6 HA 0.09 0.14 0.81 -0.75 4.18 4.47 1fa3A1 ILE 6 HB 0.22 -0.04 0.01 -0.04 1.89 2.04 1fa3A1 ILE 6 HG12 0.26 0.13 -0.12 -0.04 1.49 1.72 1fa3A1 ILE 6 HG13 0.21 -0.06 -0.18 -0.04 1.21 1.14 1fa3A1 ILE 6 HG23 0.17 0.02 -0.14 -0.04 0.93 0.94 1fa3A1 ILE 6 HD13 0.46 -0.02 -0.17 -0.04 0.88 1.11 1fa3A1 ASP 7 H 0.08 0.13 0.10 -0.55 8.40 8.17 1fa3A1 ASP 7 HA 0.08 0.06 0.46 -0.75 4.63 4.47 1fa3A1 ASP 7 HB2 0.06 -0.06 0.10 -0.04 2.71 2.77 1fa3A1 ASP 7 HB3 0.06 0.09 -0.03 -0.04 2.70 2.77 1fa3A1 ILE 8 H 0.09 0.15 0.21 -0.55 8.25 8.15 1fa3A1 ILE 8 HA 0.13 -0.02 0.59 -0.75 4.18 4.11 1fa3A1 ILE 8 HB 0.08 0.05 0.02 -0.04 1.89 2.01 1fa3A1 ILE 8 HG12 0.07 -0.01 0.07 -0.04 1.49 1.57 1fa3A1 ILE 8 HG13 0.08 0.05 0.14 -0.04 1.21 1.45 1fa3A1 ILE 8 HG23 0.11 0.00 -0.13 -0.04 0.93 0.87 1fa3A1 ILE 8 HD13 0.06 -0.01 0.11 -0.04 0.88 1.00 1fa3A1 GLY 9 H 0.12 0.17 0.28 -0.55 8.43 8.46 1fa3A1 GLY 9 HA2 0.08 0.14 0.41 -0.51 4.01 4.13 1fa3A1 GLY 9 HA3 0.09 0.13 0.28 -0.51 4.01 3.99 1fa3A1 PRO 10 HA 0.07 0.09 0.29 -0.51 4.44 4.38 1fa3A1 PRO 10 HB2 0.06 0.08 0.01 -0.04 2.28 2.39 1fa3A1 PRO 10 HB3 0.05 0.08 0.12 -0.04 2.02 2.23 1fa3A1 PRO 10 HG2 0.08 -0.00 0.10 -0.04 2.03 2.17 1fa3A1 PRO 10 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 1fa3A1 PRO 10 HD2 0.07 0.16 0.20 -0.04 3.68 4.07 1fa3A1 PRO 10 HD3 0.06 0.19 0.20 -0.04 3.65 4.06 1fa3A1 PHE 11 H 0.21 0.15 -0.20 -0.55 8.34 7.95 1fa3A1 PHE 11 HA -0.02 0.10 0.41 -0.75 4.62 4.36 1fa3A1 PHE 11 HB2 -0.00 0.05 0.06 -0.04 3.15 3.22 1fa3A1 PHE 11 HB3 0.02 -0.01 0.05 -0.04 3.06 3.09 1fa3A1 PHE 11 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.19 1fa3A1 PHE 11 HE2 0.04 0.02 -0.10 -0.04 7.38 7.30 1fa3A1 PHE 11 HZ -0.04 0.02 -0.12 -0.04 7.32 7.14 1fa3A1 THR 12 H 0.18 0.16 -0.09 -0.55 8.28 7.98 1fa3A1 THR 12 HA -0.26 0.06 0.30 -0.75 4.39 3.73 1fa3A1 THR 12 HB 0.10 -0.05 0.12 -0.04 4.32 4.46 1fa3A1 THR 12 HG23 0.09 0.01 -0.11 -0.04 1.22 1.18 1fa3A1 GLN 13 H 0.07 0.61 -0.11 -0.55 8.47 8.49 1fa3A1 GLN 13 HA 0.28 -0.02 0.38 -0.75 4.36 4.25 1fa3A1 GLN 13 HB2 0.08 0.06 0.07 -0.04 2.15 2.32 1fa3A1 GLN 13 HB3 0.18 0.04 -0.03 -0.04 2.02 2.16 1fa3A1 GLN 13 HG2 0.24 -0.03 0.04 -0.04 2.40 2.61 1fa3A1 GLN 13 HG3 0.14 -0.02 0.01 -0.04 2.39 2.48 1fa3A1 GLN 13 HE21 0.19 0.05 -0.02 -0.04 6.97 7.15 1fa3A1 GLN 13 HE22 0.09 0.01 -0.03 -0.04 7.69 7.72 1fa3A1 ASN 14 H -0.07 0.67 -0.15 -0.55 8.53 8.44 1fa3A1 ASN 14 HA -0.17 -0.01 0.33 -0.75 4.76 4.16 1fa3A1 ASN 14 HB2 -0.08 0.04 0.14 -0.04 2.88 2.94 1fa3A1 ASN 14 HB3 -0.18 0.14 0.21 -0.04 2.79 2.92 1fa3A1 ASN 14 HD21 -0.09 0.00 0.02 -0.04 7.03 6.92 1fa3A1 ASN 14 HD22 -0.12 0.00 -0.01 -0.04 7.74 7.57 1fa3A1 LEU 15 H -0.28 0.52 -0.14 -0.55 8.37 7.93 1fa3A1 LEU 15 HA -0.04 0.01 0.41 -0.75 4.35 3.98 1fa3A1 LEU 15 HB2 -0.32 0.07 0.09 -0.04 1.64 1.44 1fa3A1 LEU 15 HB3 -0.19 -0.04 -0.04 -0.04 1.64 1.33 1fa3A1 LEU 15 HG -0.76 0.12 -0.00 -0.04 1.64 0.96 1fa3A1 LEU 15 HD13 -0.84 -0.01 -0.11 -0.04 0.93 -0.08 1fa3A1 LEU 15 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.55 1fa3A1 GLY 16 H -0.04 0.72 -0.09 -0.55 8.43 8.48 1fa3A1 GLY 16 HA2 0.10 -0.00 0.39 -0.51 4.01 3.99 1fa3A1 GLY 16 HA3 0.23 0.06 0.25 -0.51 4.01 4.04 1fa3A1 LYS 17 H -0.35 0.74 -0.18 -0.55 8.42 8.08 1fa3A1 LYS 17 HA -0.87 -0.02 0.37 -0.75 4.32 3.04 1fa3A1 LYS 17 HB2 -0.81 0.16 0.04 -0.04 1.87 1.22 1fa3A1 LYS 17 HB3 -0.33 0.06 0.08 -0.04 1.79 1.56 1fa3A1 LYS 17 HG2 -1.22 -0.01 -0.04 -0.04 1.46 0.15 1fa3A1 LYS 17 HG3 -0.37 -0.01 -0.05 -0.04 1.46 1.00 1fa3A1 LYS 17 HD2 -0.19 0.01 -0.19 -0.04 1.69 1.28 1fa3A1 LYS 17 HD3 -0.29 -0.08 0.06 -0.04 1.68 1.34 1fa3A1 LYS 17 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1fa3A1 LYS 17 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.84 1fa3A1 PHE 18 H -0.04 0.75 -0.05 -0.55 8.34 8.46 1fa3A1 PHE 18 HA -0.13 -0.01 0.42 -0.75 4.62 4.15 1fa3A1 PHE 18 HB2 -0.13 0.01 0.10 -0.04 3.15 3.09 1fa3A1 PHE 18 HB3 -0.14 0.13 0.20 -0.04 3.06 3.22 1fa3A1 PHE 18 HD2 -0.09 -0.00 -0.01 -0.04 7.28 7.13 1fa3A1 PHE 18 HE2 -0.05 -0.04 -0.19 -0.04 7.38 7.06 1fa3A1 PHE 18 HZ -0.04 0.10 -0.02 -0.04 7.32 7.33 1fa3A1 ALA 19 H -0.05 0.64 -0.24 -0.55 8.40 8.20 1fa3A1 ALA 19 HA -0.36 -0.04 0.40 -0.75 4.34 3.59 1fa3A1 ALA 19 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 1fa3A1 VAL 20 H -0.01 0.68 -0.09 -0.55 8.24 8.27 1fa3A1 VAL 20 HA -0.24 -0.01 0.41 -0.75 4.13 3.54 1fa3A1 VAL 20 HB 0.08 0.13 0.16 -0.04 2.12 2.45 1fa3A1 VAL 20 HG13 0.05 -0.04 -0.10 -0.04 0.97 0.84 1fa3A1 VAL 20 HG23 0.31 0.01 -0.06 -0.04 0.95 1.16 1fa3A1 ASP 21 H -0.10 0.68 -0.14 -0.55 8.40 8.29 1fa3A1 ASP 21 HA -0.07 0.01 0.42 -0.75 4.63 4.24 1fa3A1 ASP 21 HB2 -0.04 0.00 0.06 -0.04 2.71 2.69 1fa3A1 ASP 21 HB3 0.00 0.07 0.20 -0.04 2.70 2.93 1fa3A1 GLU 22 H -0.25 0.72 -0.04 -0.55 8.60 8.48 1fa3A1 GLU 22 HA -0.14 0.01 0.46 -0.75 4.29 3.87 1fa3A1 GLU 22 HB2 -0.53 0.01 0.15 -0.04 2.09 1.67 1fa3A1 GLU 22 HB3 -0.38 0.11 0.21 -0.04 1.99 1.89 1fa3A1 GLU 22 HG2 -0.27 -0.07 0.04 -0.04 2.34 2.00 1fa3A1 GLU 22 HG3 -0.19 0.01 -0.14 -0.04 2.34 1.97 1fa3A1 GLU 23 H -0.33 0.67 -0.05 -0.55 8.60 8.36 1fa3A1 GLU 23 HA -0.29 -0.03 0.38 -0.75 4.29 3.60 1fa3A1 GLU 23 HB2 -0.83 0.07 0.11 -0.04 2.09 1.39 1fa3A1 GLU 23 HB3 -0.64 0.08 0.14 -0.04 1.99 1.53 1fa3A1 GLU 23 HG2 -0.51 -0.04 0.03 -0.04 2.34 1.77 1fa3A1 GLU 23 HG3 -1.80 0.02 -0.06 -0.04 2.34 0.45 1fa3A1 ASN 24 H -0.20 0.72 -0.13 -0.55 8.53 8.37 1fa3A1 ASN 24 HA -0.10 0.21 0.51 -0.75 4.76 4.63 1fa3A1 ASN 24 HB2 -0.08 0.11 0.24 -0.04 2.88 3.10 1fa3A1 ASN 24 HB3 -0.05 -0.06 0.02 -0.04 2.79 2.66 1fa3A1 ASN 24 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.92 1fa3A1 ASN 24 HD22 0.00 0.51 0.13 -0.04 7.74 8.34 1fa3A1 LYS 25 H -0.10 0.59 -0.12 -0.55 8.42 8.24 1fa3A1 LYS 25 HA -0.04 -0.01 0.43 -0.75 4.32 3.94 1fa3A1 LYS 25 HB2 -0.05 0.02 0.15 -0.04 1.87 1.95 1fa3A1 LYS 25 HB3 -0.07 0.06 0.21 -0.04 1.79 1.95 1fa3A1 LYS 25 HG2 -0.03 0.00 -0.11 -0.04 1.46 1.28 1fa3A1 LYS 25 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.42 1fa3A1 LYS 25 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 1fa3A1 LYS 25 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 1fa3A1 LYS 25 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1fa3A1 LYS 25 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1fa3A1 ILE 26 H -0.10 0.57 -0.10 -0.55 8.25 8.06 1fa3A1 ILE 26 HA -0.05 0.02 0.59 -0.75 4.18 3.98 1fa3A1 ILE 26 HB -0.11 0.06 0.20 -0.04 1.89 2.00 1fa3A1 ILE 26 HG12 -0.06 -0.04 0.04 -0.04 1.49 1.38 1fa3A1 ILE 26 HG13 -0.09 0.11 0.06 -0.04 1.21 1.25 1fa3A1 ILE 26 HG23 -0.07 -0.03 -0.04 -0.04 0.93 0.75 1fa3A1 ILE 26 HD13 -0.10 -0.03 -0.04 -0.04 0.88 0.67 1fa3A1 GLY 27 H -0.09 0.59 -0.03 -0.55 8.43 8.35 1fa3A1 GLY 27 HA2 -0.05 0.23 0.32 -0.51 4.01 4.01 1fa3A1 GLY 27 HA3 -0.04 0.06 0.49 -0.51 4.01 4.02 1fa3A1 GLN 28 H -0.09 0.23 -0.03 -0.55 8.47 8.04 1fa3A1 GLN 28 HA -0.09 0.08 0.21 -0.75 4.36 3.80 1fa3A1 GLN 28 HB2 -0.10 0.00 0.08 -0.04 2.15 2.09 1fa3A1 GLN 28 HB3 -0.10 -0.02 0.07 -0.04 2.02 1.92 1fa3A1 GLN 28 HG2 -0.27 0.02 -0.07 -0.04 2.40 2.04 1fa3A1 GLN 28 HG3 -0.13 -0.00 0.06 -0.04 2.39 2.27 1fa3A1 GLN 28 HE21 -0.10 -0.01 0.02 -0.04 6.97 6.84 1fa3A1 GLN 28 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.63 1fa3A1 TYR 29 H 0.02 0.13 -0.32 -0.55 8.29 7.57 1fa3A1 TYR 29 HA 0.02 0.17 0.62 -0.75 4.56 4.62 1fa3A1 TYR 29 HB2 -0.10 -0.05 -0.05 -0.04 3.06 2.82 1fa3A1 TYR 29 HB3 0.05 -0.02 0.08 -0.04 2.98 3.04 1fa3A1 TYR 29 HD2 0.10 -0.04 -0.06 -0.04 7.15 7.12 1fa3A1 TYR 29 HE2 0.23 -0.00 -0.02 -0.04 6.85 7.02 1fa3A1 GLY 30 H 0.03 0.59 -0.43 -0.55 8.43 8.07 1fa3A1 GLY 30 HA2 0.01 0.10 0.29 -0.51 4.01 3.91 1fa3A1 GLY 30 HA3 0.04 -0.01 0.41 -0.51 4.01 3.95 1fa3A1 ARG 31 H 0.02 0.16 0.11 -0.55 8.46 8.20 1fa3A1 ARG 31 HA -0.02 0.12 0.81 -0.75 4.34 4.50 1fa3A1 ARG 31 HB2 -0.00 0.04 -0.03 -0.04 1.90 1.86 1fa3A1 ARG 31 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 1fa3A1 ARG 31 HG2 0.01 0.04 -0.22 -0.04 1.67 1.45 1fa3A1 ARG 31 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 1fa3A1 ARG 31 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.11 1fa3A1 ARG 31 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1fa3A1 LEU 32 H -0.02 0.18 0.03 -0.55 8.37 8.01 1fa3A1 LEU 32 HA 0.04 0.16 0.69 -0.75 4.35 4.48 1fa3A1 LEU 32 HB2 0.00 -0.02 -0.09 -0.04 1.64 1.48 1fa3A1 LEU 32 HB3 0.07 -0.09 -0.22 -0.04 1.64 1.36 1fa3A1 LEU 32 HG 0.04 0.07 -0.25 -0.04 1.64 1.46 1fa3A1 LEU 32 HD13 -0.11 0.01 -0.20 -0.04 0.93 0.59 1fa3A1 LEU 32 HD23 0.11 0.01 -0.14 -0.04 0.89 0.82 1fa3A1 THR 33 H 0.06 0.16 0.05 -0.55 8.28 7.99 1fa3A1 THR 33 HA 0.08 0.17 0.68 -0.75 4.39 4.55 1fa3A1 THR 33 HB 0.04 -0.11 0.22 -0.04 4.32 4.43 1fa3A1 THR 33 HG23 0.04 0.04 -0.03 -0.04 1.22 1.23 1fa3A1 PHE 34 H 0.20 0.27 0.07 -0.55 8.34 8.33 1fa3A1 PHE 34 HA 0.07 0.01 0.51 -0.75 4.62 4.46 1fa3A1 PHE 34 HB2 0.03 0.03 0.07 -0.04 3.15 3.24 1fa3A1 PHE 34 HB3 0.02 0.00 0.09 -0.04 3.06 3.14 1fa3A1 PHE 34 HD2 0.05 0.02 -0.26 -0.04 7.28 7.04 1fa3A1 PHE 34 HE2 0.04 -0.03 -0.23 -0.04 7.38 7.12 1fa3A1 PHE 34 HZ 0.04 -0.14 -0.08 -0.04 7.32 7.10 1fa3A1 ASN 35 H -0.52 0.60 0.46 -0.55 8.53 8.52 1fa3A1 ASN 35 HA -0.23 0.15 0.84 -0.75 4.76 4.77 1fa3A1 ASN 35 HB2 -0.19 -0.00 -0.02 -0.04 2.88 2.63 1fa3A1 ASN 35 HB3 -0.24 -0.00 -0.02 -0.04 2.79 2.48 1fa3A1 ASN 35 HD21 -0.06 0.31 -0.22 -0.04 7.03 7.02 1fa3A1 ASN 35 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.62 1fa3A1 LYS 36 H -0.57 0.46 0.37 -0.55 8.42 8.13 1fa3A1 LYS 36 HA -0.34 0.09 0.51 -0.75 4.32 3.83 1fa3A1 LYS 36 HB2 -0.13 0.14 -0.30 -0.04 1.87 1.54 1fa3A1 LYS 36 HB3 -0.06 -0.01 -0.11 -0.04 1.79 1.58 1fa3A1 LYS 36 HG2 0.04 0.18 0.10 -0.04 1.46 1.74 1fa3A1 LYS 36 HG3 0.07 -0.06 0.18 -0.04 1.46 1.61 1fa3A1 LYS 36 HD2 0.02 0.06 0.03 -0.04 1.69 1.75 1fa3A1 LYS 36 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 1fa3A1 LYS 36 HE2 0.05 0.03 0.01 -0.04 2.99 3.03 1fa3A1 LYS 36 HE3 0.07 -0.07 -0.00 -0.04 2.99 2.95 1fa3A1 VAL 37 H 0.09 0.26 0.20 -0.55 8.24 8.25 1fa3A1 VAL 37 HA 0.12 0.18 0.93 -0.75 4.13 4.62 1fa3A1 VAL 37 HB 0.14 -0.11 -0.05 -0.04 2.12 2.06 1fa3A1 VAL 37 HG13 0.13 0.04 -0.17 -0.04 0.97 0.92 1fa3A1 VAL 37 HG23 0.28 0.02 -0.16 -0.04 0.95 1.05 1fa3A1 ILE 38 H 0.12 0.84 0.34 -0.55 8.25 9.00 1fa3A1 ILE 38 HA 0.08 0.05 0.70 -0.75 4.18 4.26 1fa3A1 ILE 38 HB 0.07 -0.04 0.14 -0.04 1.89 2.02 1fa3A1 ILE 38 HG12 0.18 -0.03 -0.08 -0.04 1.49 1.52 1fa3A1 ILE 38 HG13 0.11 -0.03 -0.08 -0.04 1.21 1.17 1fa3A1 ILE 38 HG23 0.12 -0.02 -0.17 -0.04 0.93 0.82 1fa3A1 ILE 38 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.69 1fa3A1 ARG 39 H 0.04 0.06 0.13 -0.55 8.46 8.14 1fa3A1 ARG 39 HA 0.06 -0.05 0.19 -0.75 4.34 3.79 1fa3A1 ARG 39 HB2 0.00 0.01 0.07 -0.04 1.90 1.94 1fa3A1 ARG 39 HB3 0.03 -0.01 0.11 -0.04 1.80 1.90 1fa3A1 ARG 39 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 1fa3A1 ARG 39 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.63 1fa3A1 ARG 39 HD2 0.03 -0.02 0.09 -0.04 3.22 3.28 1fa3A1 ARG 39 HD3 0.02 -0.00 0.08 -0.04 3.22 3.28 1fa3A1 PRO 40 HA 0.03 -0.01 0.37 -0.51 4.44 4.32 1fa3A1 PRO 40 HB2 0.07 0.03 0.00 -0.04 2.28 2.34 1fa3A1 PRO 40 HB3 -0.03 0.03 0.09 -0.04 2.02 2.08 1fa3A1 PRO 40 HG2 0.10 0.02 0.05 -0.04 2.03 2.17 1fa3A1 PRO 40 HG3 -0.15 0.05 0.06 -0.04 2.03 1.95 1fa3A1 PRO 40 HD2 -0.76 0.14 0.36 -0.04 3.68 3.38 1fa3A1 PRO 40 HD3 -0.30 0.07 0.18 -0.04 3.65 3.57 1fa3A1 CYS 41 H 0.11 0.14 0.01 -0.55 8.50 8.22 1fa3A1 CYS 41 HA 0.18 0.20 0.78 -0.75 4.58 4.99 1fa3A1 CYS 41 HB2 0.14 0.03 0.16 -0.04 2.97 3.26 1fa3A1 CYS 41 HB3 0.17 -0.01 0.04 -0.04 2.97 3.13 1fa3A1 MET 42 H 0.21 0.76 0.21 -0.55 8.47 9.10 1fa3A1 MET 42 HA 0.19 0.23 0.80 -0.75 4.52 4.99 1fa3A1 MET 42 HB2 0.15 -0.08 -0.04 -0.04 2.15 2.13 1fa3A1 MET 42 HB3 0.27 -0.01 0.03 -0.04 2.03 2.28 1fa3A1 MET 42 HG2 0.47 0.05 -0.18 -0.04 2.63 2.93 1fa3A1 MET 42 HG3 0.20 -0.03 -0.39 -0.04 2.56 2.31 1fa3A1 MET 42 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.96 1fa3A1 LYS 43 H 0.17 0.82 0.38 -0.55 8.42 9.24 1fa3A1 LYS 43 HA -0.06 0.24 1.07 -0.75 4.32 4.81 1fa3A1 LYS 43 HB2 -0.05 -0.07 -0.09 -0.04 1.87 1.61 1fa3A1 LYS 43 HB3 -0.05 0.05 0.03 -0.04 1.79 1.78 1fa3A1 LYS 43 HG2 -0.31 -0.01 -0.22 -0.04 1.46 0.88 1fa3A1 LYS 43 HG3 -1.07 0.07 -0.02 -0.04 1.46 0.40 1fa3A1 LYS 43 HD2 -0.52 -0.03 -0.12 -0.04 1.69 0.97 1fa3A1 LYS 43 HD3 -0.17 -0.05 -0.11 -0.04 1.68 1.30 1fa3A1 LYS 43 HE2 -0.07 0.04 -0.12 -0.04 2.99 2.79 1fa3A1 LYS 43 HE3 -0.15 0.01 -0.12 -0.04 2.99 2.69 1fa3A1 LYS 44 H -0.31 0.68 0.38 -0.55 8.42 8.62 1fa3A1 LYS 44 HA -0.38 0.21 0.70 -0.75 4.32 4.09 1fa3A1 LYS 44 HB2 -2.00 -0.04 -0.02 -0.04 1.87 -0.23 1fa3A1 LYS 44 HB3 -1.26 -0.02 0.07 -0.04 1.79 0.54 1fa3A1 LYS 44 HG2 -0.59 0.15 0.25 -0.04 1.46 1.23 1fa3A1 LYS 44 HG3 -1.35 -0.17 0.19 -0.04 1.46 0.10 1fa3A1 LYS 44 HD2 -1.34 -0.06 0.01 -0.04 1.69 0.27 1fa3A1 LYS 44 HD3 -0.58 0.07 -0.03 -0.04 1.68 1.11 1fa3A1 LYS 44 HE2 -0.27 -0.05 0.05 -0.04 2.99 2.68 1fa3A1 LYS 44 HE3 -0.10 -0.05 0.04 -0.04 2.99 2.84 1fa3A1 THR 45 H -0.24 0.61 0.36 -0.55 8.28 8.46 1fa3A1 THR 45 HA -0.27 0.06 0.89 -0.75 4.39 4.32 1fa3A1 THR 45 HB -0.09 0.03 0.18 -0.04 4.32 4.40 1fa3A1 THR 45 HG23 -0.33 -0.00 0.01 -0.04 1.22 0.86 1fa3A1 ILE 46 H -0.53 0.76 0.34 -0.55 8.25 8.26 1fa3A1 ILE 46 HA -0.22 0.14 0.91 -0.75 4.18 4.25 1fa3A1 ILE 46 HB -0.17 -0.06 -0.22 -0.04 1.89 1.40 1fa3A1 ILE 46 HG12 -0.03 -0.01 -0.08 -0.04 1.49 1.33 1fa3A1 ILE 46 HG13 -0.04 0.05 0.05 -0.04 1.21 1.22 1fa3A1 ILE 46 HG23 -0.10 -0.01 -0.16 -0.04 0.93 0.61 1fa3A1 ILE 46 HD13 -0.12 0.03 -0.08 -0.04 0.88 0.67 1fa3A1 TYR 47 H 0.02 0.19 0.17 -0.55 8.29 8.13 1fa3A1 TYR 47 HA -0.10 0.06 0.98 -0.75 4.56 4.73 1fa3A1 TYR 47 HB2 -0.06 -0.00 0.07 -0.04 3.06 3.03 1fa3A1 TYR 47 HB3 -0.05 0.03 0.17 -0.04 2.98 3.09 1fa3A1 TYR 47 HD2 -0.08 -0.01 -0.21 -0.04 7.15 6.81 1fa3A1 TYR 47 HE2 -0.08 0.02 -0.07 -0.04 6.85 6.68 1fa3A1 GLU 48 H 0.11 0.72 0.33 -0.55 8.60 9.22 1fa3A1 GLU 48 HA 0.05 0.11 0.33 -0.75 4.29 4.02 1fa3A1 GLU 48 HB2 0.01 0.09 -0.15 -0.04 2.09 2.00 1fa3A1 GLU 48 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1fa3A1 GLU 48 HG2 0.03 0.01 0.10 -0.04 2.34 2.43 1fa3A1 GLU 48 HG3 0.02 0.08 0.06 -0.04 2.34 2.46 1fa3A1 ASN 49 H 0.03 0.19 0.08 -0.55 8.53 8.28 1fa3A1 ASN 49 HA 0.04 0.05 0.38 -0.75 4.76 4.49 1fa3A1 ASN 49 HB2 0.04 -0.02 -0.21 -0.04 2.88 2.64 1fa3A1 ASN 49 HB3 0.06 -0.04 0.02 -0.04 2.79 2.79 1fa3A1 ASN 49 HD21 0.18 0.44 -0.23 -0.04 7.03 7.38 1fa3A1 ASN 49 HD22 0.23 -0.04 -0.00 -0.04 7.74 7.88 1fa3A1 GLU 50 H 0.04 0.49 -0.45 -0.55 8.60 8.13 1fa3A1 GLU 50 HA -0.00 0.06 0.23 -0.75 4.29 3.82 1fa3A1 GLU 50 HB2 0.01 -0.03 -0.17 -0.04 2.09 1.86 1fa3A1 GLU 50 HB3 0.02 0.23 0.06 -0.04 1.99 2.26 1fa3A1 GLU 50 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 1fa3A1 GLU 50 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1fa3A1 GLY 51 H -0.05 0.15 0.06 -0.55 8.43 8.04 1fa3A1 GLY 51 HA2 -0.16 0.05 0.37 -0.51 4.01 3.75 1fa3A1 GLY 51 HA3 -0.22 0.08 0.32 -0.51 4.01 3.68 1fa3A1 PHE 52 H -0.01 0.40 0.45 -0.55 8.34 8.63 1fa3A1 PHE 52 HA -0.03 0.04 0.57 -0.75 4.62 4.45 1fa3A1 PHE 52 HB2 -0.02 0.04 0.09 -0.04 3.15 3.22 1fa3A1 PHE 52 HB3 -0.02 0.02 0.08 -0.04 3.06 3.10 1fa3A1 PHE 52 HD2 -0.01 0.05 0.07 -0.04 7.28 7.35 1fa3A1 PHE 52 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.34 1fa3A1 PHE 52 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1fa3A1 ARG 53 H 0.10 0.38 -0.43 -0.55 8.46 7.97 1fa3A1 ARG 53 HA 0.02 -0.02 0.34 -0.75 4.34 3.94 1fa3A1 ARG 53 HB2 -0.07 0.19 0.17 -0.04 1.90 2.16 1fa3A1 ARG 53 HB3 -0.14 -0.08 0.04 -0.04 1.80 1.59 1fa3A1 ARG 53 HG2 -0.11 -0.10 -0.15 -0.04 1.67 1.28 1fa3A1 ARG 53 HG3 -0.07 0.07 -0.74 -0.04 1.67 0.89 1fa3A1 ARG 53 HD2 -0.12 0.11 -0.12 -0.04 3.22 3.04 1fa3A1 ARG 53 HD3 -0.29 -0.05 -0.07 -0.04 3.22 2.77 1fa3A1 GLU 54 H 0.09 0.37 0.22 -0.55 8.60 8.74 1fa3A1 GLU 54 HA 0.06 0.12 0.29 -0.75 4.29 4.00 1fa3A1 GLU 54 HB2 0.02 0.14 -0.12 -0.04 2.09 2.09 1fa3A1 GLU 54 HB3 0.01 -0.10 -0.17 -0.04 1.99 1.69 1fa3A1 GLU 54 HG2 -0.05 0.18 0.03 -0.04 2.34 2.45 1fa3A1 GLU 54 HG3 -0.02 0.01 0.12 -0.04 2.34 2.40 1fa3A1 ILE 55 H -0.02 0.18 0.13 -0.55 8.25 7.99 1fa3A1 ILE 55 HA -0.24 0.06 0.68 -0.75 4.18 3.92 1fa3A1 ILE 55 HB -0.26 0.01 0.13 -0.04 1.89 1.73 1fa3A1 ILE 55 HG12 -0.33 0.03 0.00 -0.04 1.49 1.15 1fa3A1 ILE 55 HG13 0.05 -0.05 0.03 -0.04 1.21 1.20 1fa3A1 ILE 55 HG23 -0.44 0.01 -0.05 -0.04 0.93 0.41 1fa3A1 ILE 55 HD13 -0.08 0.02 0.01 -0.04 0.88 0.78 1fa3A1 LYS 56 H -0.25 0.58 0.51 -0.55 8.42 8.71 1fa3A1 LYS 56 HA -0.08 0.13 0.87 -0.75 4.32 4.49 1fa3A1 LYS 56 HB2 -0.04 -0.05 -0.20 -0.04 1.87 1.54 1fa3A1 LYS 56 HB3 -0.07 0.08 -0.13 -0.04 1.79 1.64 1fa3A1 LYS 56 HG2 -0.00 -0.11 0.05 -0.04 1.46 1.36 1fa3A1 LYS 56 HG3 -0.01 0.02 0.06 -0.04 1.46 1.48 1fa3A1 LYS 56 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 1fa3A1 LYS 56 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1fa3A1 LYS 56 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 1fa3A1 LYS 56 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1fa3A1 GLY 57 H -0.34 0.59 0.43 -0.55 8.43 8.56 1fa3A1 GLY 57 HA2 -0.13 -0.01 0.69 -0.51 4.01 4.05 1fa3A1 GLY 57 HA3 -0.08 0.10 0.52 -0.51 4.01 4.04 1fa3A1 TYR 58 H 0.08 0.68 0.48 -0.55 8.29 8.99 1fa3A1 TYR 58 HA -0.17 0.07 0.92 -0.75 4.56 4.62 1fa3A1 TYR 58 HB2 -0.01 -0.05 -0.05 -0.04 3.06 2.91 1fa3A1 TYR 58 HB3 -0.30 0.12 0.07 -0.04 2.98 2.82 1fa3A1 TYR 58 HD2 -0.04 0.02 -0.10 -0.04 7.15 6.99 1fa3A1 TYR 58 HE2 0.05 0.01 -0.07 -0.04 6.85 6.80 1fa3A1 GLU 59 H -0.12 0.79 0.42 -0.55 8.60 9.15 1fa3A1 GLU 59 HA 0.19 0.24 0.98 -0.75 4.29 4.95 1fa3A1 GLU 59 HB2 -0.06 -0.00 0.08 -0.04 2.09 2.07 1fa3A1 GLU 59 HB3 0.12 0.02 0.06 -0.04 1.99 2.15 1fa3A1 GLU 59 HG2 0.09 0.05 0.09 -0.04 2.34 2.53 1fa3A1 GLU 59 HG3 0.01 -0.09 -0.26 -0.04 2.34 1.96 1fa3A1 TYR 60 H 0.32 0.71 0.34 -0.55 8.29 9.11 1fa3A1 TYR 60 HA 0.16 0.25 0.95 -0.75 4.56 5.16 1fa3A1 TYR 60 HB2 0.09 -0.07 0.10 -0.04 3.06 3.14 1fa3A1 TYR 60 HB3 0.11 0.02 -0.11 -0.04 2.98 2.96 1fa3A1 TYR 60 HD2 0.14 0.02 -0.30 -0.04 7.15 6.97 1fa3A1 TYR 60 HE2 0.24 -0.01 -0.20 -0.04 6.85 6.83 1fa3A1 GLN 61 H 0.29 0.84 0.31 -0.55 8.47 9.37 1fa3A1 GLN 61 HA 0.14 0.21 1.04 -0.75 4.36 4.98 1fa3A1 GLN 61 HB2 0.24 -0.04 0.02 -0.04 2.15 2.33 1fa3A1 GLN 61 HB3 0.24 -0.02 0.18 -0.04 2.02 2.37 1fa3A1 GLN 61 HG2 0.04 0.09 -0.10 -0.04 2.40 2.38 1fa3A1 GLN 61 HG3 0.08 -0.02 -0.05 -0.04 2.39 2.35 1fa3A1 GLN 61 HE21 0.19 -0.06 -0.15 -0.04 6.97 6.91 1fa3A1 GLN 61 HE22 0.18 -0.02 -0.10 -0.04 7.69 7.71 1fa3A1 LEU 62 H 0.05 0.77 0.39 -0.55 8.37 9.04 1fa3A1 LEU 62 HA 0.20 0.32 1.01 -0.75 4.35 5.13 1fa3A1 LEU 62 HB2 0.13 0.03 0.05 -0.04 1.64 1.81 1fa3A1 LEU 62 HB3 0.17 -0.08 -0.16 -0.04 1.64 1.53 1fa3A1 LEU 62 HG 0.10 0.09 -0.08 -0.04 1.64 1.71 1fa3A1 LEU 62 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.80 1fa3A1 LEU 62 HD23 0.05 -0.02 -0.15 -0.04 0.89 0.73 1fa3A1 TYR 63 H 0.27 0.51 0.27 -0.55 8.29 8.79 1fa3A1 TYR 63 HA -0.05 0.19 0.99 -0.75 4.56 4.94 1fa3A1 TYR 63 HB2 -0.03 0.22 0.03 -0.04 3.06 3.24 1fa3A1 TYR 63 HB3 -0.11 -0.04 -0.04 -0.04 2.98 2.74 1fa3A1 TYR 63 HD2 -0.08 0.06 -0.18 -0.04 7.15 6.91 1fa3A1 TYR 63 HE2 -0.06 -0.00 -0.14 -0.04 6.85 6.61 1fa3A1 VAL 64 H -0.05 0.71 0.42 -0.55 8.24 8.77 1fa3A1 VAL 64 HA 0.12 0.03 0.92 -0.75 4.13 4.45 1fa3A1 VAL 64 HB 0.15 -0.07 0.03 -0.04 2.12 2.19 1fa3A1 VAL 64 HG13 0.07 0.01 0.01 -0.04 0.97 1.02 1fa3A1 VAL 64 HG23 0.33 0.04 -0.12 -0.04 0.95 1.15 1fa3A1 TYR 65 H 0.11 0.72 0.43 -0.55 8.29 9.00 1fa3A1 TYR 65 HA 0.05 0.26 0.81 -0.75 4.56 4.93 1fa3A1 TYR 65 HB2 -0.07 0.02 0.03 -0.04 3.06 2.99 1fa3A1 TYR 65 HB3 -0.10 -0.13 -0.01 -0.04 2.98 2.70 1fa3A1 TYR 65 HD2 -0.01 -0.02 -0.28 -0.04 7.15 6.80 1fa3A1 TYR 65 HE2 -0.02 0.09 -0.27 -0.04 6.85 6.60 1fa3A1 ALA 66 H 0.31 0.90 0.26 -0.55 8.40 9.33 1fa3A1 ALA 66 HA 0.06 0.08 0.71 -0.75 4.34 4.44 1fa3A1 ALA 66 HB3 0.18 0.01 -0.23 -0.04 1.41 1.34 1fa3A1 SER 67 H 0.05 0.80 0.15 -0.55 8.46 8.92 1fa3A1 SER 67 HA 0.03 0.07 0.35 -0.75 4.49 4.19 1fa3A1 SER 67 HB2 0.11 0.17 0.02 -0.04 3.95 4.20 1fa3A1 SER 67 HB3 0.06 0.06 0.20 -0.04 3.93 4.20 1fa3A1 ASP 68 H 0.01 0.03 -0.31 -0.55 8.40 7.58 1fa3A1 ASP 68 HA -0.10 -0.04 0.12 -0.75 4.63 3.86 1fa3A1 ASP 68 HB2 -0.08 -0.05 -0.06 -0.04 2.71 2.47 1fa3A1 ASP 68 HB3 0.00 0.15 0.00 -0.04 2.70 2.81 1fa3A1 LYS 69 H 0.24 0.44 -0.46 -0.55 8.42 8.09 1fa3A1 LYS 69 HA 0.04 0.10 0.74 -0.75 4.32 4.45 1fa3A1 LYS 69 HB2 0.27 0.14 0.09 -0.04 1.87 2.33 1fa3A1 LYS 69 HB3 -0.19 -0.03 -0.02 -0.04 1.79 1.51 1fa3A1 LYS 69 HG2 0.06 0.12 -0.28 -0.04 1.46 1.32 1fa3A1 LYS 69 HG3 0.07 -0.03 -0.03 -0.04 1.46 1.43 1fa3A1 LYS 69 HD2 -0.14 -0.02 0.02 -0.04 1.69 1.50 1fa3A1 LYS 69 HD3 -0.07 -0.00 0.08 -0.04 1.68 1.65 1fa3A1 LYS 69 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1fa3A1 LYS 69 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 1fa3A1 LEU 70 H -0.23 0.19 0.08 -0.55 8.37 7.87 1fa3A1 LEU 70 HA -0.29 0.17 0.80 -0.75 4.35 4.28 1fa3A1 LEU 70 HB2 -0.95 -0.08 -0.02 -0.04 1.64 0.55 1fa3A1 LEU 70 HB3 -0.32 0.23 0.17 -0.04 1.64 1.68 1fa3A1 LEU 70 HG -0.08 0.04 -0.23 -0.04 1.64 1.32 1fa3A1 LEU 70 HD13 -0.62 -0.00 -0.33 -0.04 0.93 -0.07 1fa3A1 LEU 70 HD23 -0.17 0.03 -0.14 -0.04 0.89 0.57 1fa3A1 PHE 71 H -0.01 0.79 0.40 -0.55 8.34 8.97 1fa3A1 PHE 71 HA -0.33 0.07 0.93 -0.75 4.62 4.54 1fa3A1 PHE 71 HB2 -0.67 -0.04 0.01 -0.04 3.15 2.41 1fa3A1 PHE 71 HB3 -1.22 0.12 -0.10 -0.04 3.06 1.81 1fa3A1 PHE 71 HD2 -0.22 0.09 -0.45 -0.04 7.28 6.65 1fa3A1 PHE 71 HE2 -0.35 0.10 -0.31 -0.04 7.38 6.78 1fa3A1 PHE 71 HZ -0.45 0.03 -0.13 -0.04 7.32 6.73 1fa3A1 ARG 72 H -0.31 0.70 0.31 -0.55 8.46 8.60 1fa3A1 ARG 72 HA -0.71 0.20 0.97 -0.75 4.34 4.05 1fa3A1 ARG 72 HB2 -0.82 0.02 0.02 -0.04 1.90 1.08 1fa3A1 ARG 72 HB3 -0.32 -0.09 0.10 -0.04 1.80 1.46 1fa3A1 ARG 72 HG2 -0.32 0.02 -0.22 -0.04 1.67 1.12 1fa3A1 ARG 72 HG3 -1.12 0.03 -0.13 -0.04 1.67 0.41 1fa3A1 ARG 72 HD2 -0.07 -0.01 -0.12 -0.04 3.22 2.97 1fa3A1 ARG 72 HD3 -0.16 0.01 -0.08 -0.04 3.22 2.95 1fa3A1 ALA 73 H -0.20 0.82 0.46 -0.55 8.40 8.93 1fa3A1 ALA 73 HA -0.02 0.24 1.12 -0.75 4.34 4.92 1fa3A1 ALA 73 HB3 0.07 -0.02 0.07 -0.04 1.41 1.50 1fa3A1 ASP 74 H 0.05 0.75 0.38 -0.55 8.40 9.02 1fa3A1 ASP 74 HA 0.10 0.30 1.09 -0.75 4.63 5.37 1fa3A1 ASP 74 HB2 0.07 0.02 0.05 -0.04 2.71 2.80 1fa3A1 ASP 74 HB3 0.07 -0.09 0.20 -0.04 2.70 2.84 1fa3A1 ILE 75 H 0.16 0.79 0.42 -0.55 8.25 9.07 1fa3A1 ILE 75 HA 0.08 0.11 1.05 -0.75 4.18 4.67 1fa3A1 ILE 75 HB 0.09 -0.05 0.02 -0.04 1.89 1.91 1fa3A1 ILE 75 HG12 0.07 0.13 -0.09 -0.04 1.49 1.57 1fa3A1 ILE 75 HG13 -0.02 -0.03 -0.13 -0.04 1.21 0.99 1fa3A1 ILE 75 HG23 0.06 0.02 -0.08 -0.04 0.93 0.90 1fa3A1 ILE 75 HD13 0.02 0.01 -0.26 -0.04 0.88 0.60 1fa3A1 SER 76 H 0.12 0.78 0.46 -0.55 8.46 9.28 1fa3A1 SER 76 HA 0.19 0.24 1.03 -0.75 4.49 5.20 1fa3A1 SER 76 HB2 0.09 -0.01 0.03 -0.04 3.95 4.03 1fa3A1 SER 76 HB3 0.10 0.01 0.05 -0.04 3.93 4.05 1fa3A1 GLU 77 H 0.21 0.70 0.31 -0.55 8.60 9.27 1fa3A1 GLU 77 HA 0.16 0.22 0.66 -0.75 4.29 4.58 1fa3A1 GLU 77 HB2 0.33 0.01 -0.13 -0.04 2.09 2.26 1fa3A1 GLU 77 HB3 0.49 -0.08 0.07 -0.04 1.99 2.44 1fa3A1 GLU 77 HG2 0.26 -0.02 -0.47 -0.04 2.34 2.08 1fa3A1 GLU 77 HG3 0.14 0.04 -0.31 -0.04 2.34 2.18 1fa3A1 ASP 78 H 0.10 0.66 0.20 -0.55 8.40 8.82 1fa3A1 ASP 78 HA 0.08 0.13 0.85 -0.75 4.63 4.94 1fa3A1 ASP 78 HB2 0.06 0.06 0.08 -0.04 2.71 2.87 1fa3A1 ASP 78 HB3 0.06 -0.01 0.19 -0.04 2.70 2.90 1fa3A1 TYR 79 H 0.15 0.72 0.52 -0.55 8.29 9.14 1fa3A1 TYR 79 HA 0.12 0.05 0.25 -0.75 4.56 4.22 1fa3A1 TYR 79 HB2 -0.06 -0.04 -0.13 -0.04 3.06 2.79 1fa3A1 TYR 79 HB3 -0.03 0.03 0.04 -0.04 2.98 2.99 1fa3A1 TYR 79 HD2 0.09 -0.01 -0.21 -0.04 7.15 6.97 1fa3A1 TYR 79 HE2 0.06 -0.00 -0.06 -0.04 6.85 6.81 1fa3A1 LYS 80 H 0.18 0.13 -0.04 -0.55 8.42 8.13 1fa3A1 LYS 80 HA 0.17 0.12 0.29 -0.75 4.32 4.14 1fa3A1 LYS 80 HB2 0.12 0.02 0.12 -0.04 1.87 2.08 1fa3A1 LYS 80 HB3 0.07 -0.07 0.11 -0.04 1.79 1.86 1fa3A1 LYS 80 HG2 0.05 0.04 -0.13 -0.04 1.46 1.37 1fa3A1 LYS 80 HG3 0.08 0.02 0.03 -0.04 1.46 1.55 1fa3A1 LYS 80 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 1fa3A1 LYS 80 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1fa3A1 LYS 80 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1fa3A1 LYS 80 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1fa3A1 THR 81 H 0.06 -0.01 -0.09 -0.55 8.28 7.68 1fa3A1 THR 81 HA 0.02 0.09 0.50 -0.75 4.39 4.25 1fa3A1 THR 81 HB 0.03 -0.04 0.05 -0.04 4.32 4.32 1fa3A1 THR 81 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 1fa3A1 ARG 82 H 0.02 0.23 -0.45 -0.55 8.46 7.71 1fa3A1 ARG 82 HA -0.02 0.04 0.24 -0.75 4.34 3.85 1fa3A1 ARG 82 HB2 -0.07 0.12 -0.28 -0.04 1.90 1.62 1fa3A1 ARG 82 HB3 -0.05 0.03 0.20 -0.04 1.80 1.94 1fa3A1 ARG 82 HG2 -0.07 -0.09 0.07 -0.04 1.67 1.54 1fa3A1 ARG 82 HG3 -0.19 0.06 0.05 -0.04 1.67 1.55 1fa3A1 ARG 82 HD2 -0.09 0.02 0.01 -0.04 3.22 3.12 1fa3A1 ARG 82 HD3 -0.06 -0.03 0.06 -0.04 3.22 3.15 1fa3A1 GLY 83 H 0.03 0.14 -0.06 -0.55 8.43 7.99 1fa3A1 GLY 83 HA2 -0.03 0.14 0.79 -0.51 4.01 4.39 1fa3A1 GLY 83 HA3 0.00 0.05 0.18 -0.51 4.01 3.73 1fa3A1 ARG 84 H -0.05 0.15 0.16 -0.55 8.46 8.18 1fa3A1 ARG 84 HA 0.11 0.22 1.05 -0.75 4.34 4.96 1fa3A1 ARG 84 HB2 0.01 -0.03 0.00 -0.04 1.90 1.84 1fa3A1 ARG 84 HB3 0.13 0.04 0.12 -0.04 1.80 2.04 1fa3A1 ARG 84 HG2 -0.09 -0.01 -0.07 -0.04 1.67 1.46 1fa3A1 ARG 84 HG3 0.04 -0.03 -0.10 -0.04 1.67 1.53 1fa3A1 ARG 84 HD2 -0.20 0.00 -0.01 -0.04 3.22 2.97 1fa3A1 ARG 84 HD3 -0.08 -0.00 -0.07 -0.04 3.22 3.03 1fa3A1 LYS 85 H 0.17 0.62 0.36 -0.55 8.42 9.01 1fa3A1 LYS 85 HA 0.27 0.07 0.40 -0.75 4.32 4.30 1fa3A1 LYS 85 HB2 0.07 0.03 0.10 -0.04 1.87 2.03 1fa3A1 LYS 85 HB3 0.13 0.15 -0.11 -0.04 1.79 1.91 1fa3A1 LYS 85 HG2 0.06 0.01 -0.14 -0.04 1.46 1.36 1fa3A1 LYS 85 HG3 0.09 -0.09 -0.15 -0.04 1.46 1.26 1fa3A1 LYS 85 HD2 0.06 -0.17 -0.60 -0.04 1.69 0.94 1fa3A1 LYS 85 HD3 0.03 0.22 -0.34 -0.04 1.68 1.55 1fa3A1 LYS 85 HE2 0.04 0.07 -0.10 -0.04 2.99 2.96 1fa3A1 LYS 85 HE3 0.04 0.00 -0.09 -0.04 2.99 2.90 1fa3A1 LEU 86 H -0.14 0.17 0.12 -0.55 8.37 7.98 1fa3A1 LEU 86 HA -0.03 0.06 0.71 -0.75 4.35 4.34 1fa3A1 LEU 86 HB2 -0.27 -0.01 0.11 -0.04 1.64 1.42 1fa3A1 LEU 86 HB3 -0.14 0.02 0.13 -0.04 1.64 1.61 1fa3A1 LEU 86 HG 0.01 0.03 -0.21 -0.04 1.64 1.43 1fa3A1 LEU 86 HD13 0.02 0.02 -0.04 -0.04 0.93 0.88 1fa3A1 LEU 86 HD23 -0.05 -0.00 -0.22 -0.04 0.89 0.58 1fa3A1 LEU 87 H 0.05 0.55 0.50 -0.55 8.37 8.92 1fa3A1 LEU 87 HA 0.04 0.09 0.72 -0.75 4.35 4.44 1fa3A1 LEU 87 HB2 0.07 0.02 -0.02 -0.04 1.64 1.67 1fa3A1 LEU 87 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.59 1fa3A1 LEU 87 HG 0.07 -0.03 -0.10 -0.04 1.64 1.55 1fa3A1 LEU 87 HD13 0.09 -0.00 -0.15 -0.04 0.93 0.82 1fa3A1 LEU 87 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 1fa3A1 ARG 88 H 0.06 0.47 0.33 -0.55 8.46 8.76 1fa3A1 ARG 88 HA 0.06 0.16 0.50 -0.75 4.34 4.31 1fa3A1 ARG 88 HB2 0.06 0.03 0.08 -0.04 1.90 2.03 1fa3A1 ARG 88 HB3 0.05 0.05 -0.33 -0.04 1.80 1.52 1fa3A1 ARG 88 HG2 0.04 -0.12 -0.08 -0.04 1.67 1.48 1fa3A1 ARG 88 HG3 0.04 0.03 -0.25 -0.04 1.67 1.46 1fa3A1 ARG 88 HD2 0.03 0.00 -0.09 -0.04 3.22 3.12 1fa3A1 ARG 88 HD3 0.04 0.04 -0.08 -0.04 3.22 3.19 1fa3A1 PHE 89 H 0.17 0.25 0.05 -0.55 8.34 8.27 1fa3A1 PHE 89 HA -0.01 0.21 0.90 -0.75 4.62 4.96 1fa3A1 PHE 89 HB2 -0.06 -0.03 -0.10 -0.04 3.15 2.92 1fa3A1 PHE 89 HB3 -0.01 0.00 0.14 -0.04 3.06 3.14 1fa3A1 PHE 89 HD2 -0.05 -0.02 -0.15 -0.04 7.28 7.03 1fa3A1 PHE 89 HE2 -0.84 -0.01 -0.19 -0.04 7.38 6.31 1fa3A1 PHE 89 HZ -0.72 -0.01 -0.15 -0.04 7.32 6.39 1fa3A1 ASN 90 H -0.11 0.76 0.31 -0.55 8.53 8.94 1fa3A1 ASN 90 HA 0.14 0.17 0.87 -0.75 4.76 5.19 1fa3A1 ASN 90 HB2 -0.07 -0.02 0.07 -0.04 2.88 2.82 1fa3A1 ASN 90 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1fa3A1 ASN 90 HD21 0.08 0.09 0.00 -0.04 7.03 7.17 1fa3A1 ASN 90 HD22 0.05 -0.02 -0.07 -0.04 7.74 7.66 1fa3A1 GLY 91 H 0.14 0.23 0.19 -0.55 8.43 8.44 1fa3A1 GLY 91 HA2 -0.13 0.14 -0.00 -0.51 4.01 3.50 1fa3A1 GLY 91 HA3 -0.31 0.08 0.81 -0.51 4.01 4.08 1fa3A1 PRO 92 HA -1.32 0.20 0.38 -0.51 4.44 3.19 1fa3A1 PRO 92 HB2 -0.42 0.02 -0.02 -0.04 2.28 1.82 1fa3A1 PRO 92 HB3 -1.02 -0.00 0.03 -0.04 2.02 0.98 1fa3A1 PRO 92 HG2 -0.21 0.01 0.07 -0.04 2.03 1.86 1fa3A1 PRO 92 HG3 -0.24 0.03 0.07 -0.04 2.03 1.84 1fa3A1 PRO 92 HD2 -0.08 0.10 0.28 -0.04 3.68 3.94 1fa3A1 PRO 92 HD3 -0.39 0.09 0.22 -0.04 3.65 3.52 1fa3A1 VAL 93 H -0.37 0.83 0.34 -0.55 8.24 8.49 1fa3A1 VAL 93 HA -0.11 0.14 0.74 -0.75 4.13 4.15 1fa3A1 VAL 93 HB 0.01 0.12 -0.04 -0.04 2.12 2.18 1fa3A1 VAL 93 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1fa3A1 VAL 93 HG23 -0.08 -0.03 -0.08 -0.04 0.95 0.72 1fa3A1 PRO 94 HA -0.10 0.05 0.53 -0.51 4.44 4.41 1fa3A1 PRO 94 HB2 -0.05 0.17 0.05 -0.04 2.28 2.41 1fa3A1 PRO 94 HB3 -0.06 -0.04 0.10 -0.04 2.02 1.99 1fa3A1 PRO 94 HG2 -0.05 0.05 -0.02 -0.04 2.03 1.98 1fa3A1 PRO 94 HG3 -0.04 0.01 0.05 -0.04 2.03 2.00 1fa3A1 PRO 94 HD2 -0.05 0.07 0.20 -0.04 3.68 3.85 1fa3A1 PRO 94 HD3 -0.08 0.12 0.12 -0.04 3.65 3.78 1fa3A1 PRO 95 HA -0.18 0.14 0.53 -0.51 4.44 4.43 1fa3A1 PRO 95 HB2 -0.08 -0.02 -0.01 -0.04 2.28 2.12 1fa3A1 PRO 95 HB3 -0.12 0.04 0.09 -0.04 2.02 2.00 1fa3A1 PRO 95 HG2 -0.04 0.01 0.02 -0.04 2.03 1.98 1fa3A1 PRO 95 HG3 -0.02 0.02 0.05 -0.04 2.03 2.03 1fa3A1 PRO 95 HD2 -0.05 0.07 0.23 -0.04 3.68 3.89 1fa3A1 PRO 95 HD3 -0.11 0.13 0.18 -0.04 3.65 3.82 1fa3A1 PRO 96 HA -0.06 0.14 0.24 -0.51 4.44 4.24 1fa3A1 PRO 96 HB2 -0.06 0.01 0.05 -0.04 2.28 2.23 1fa3A1 PRO 96 HB3 -0.08 0.04 0.05 -0.04 2.02 1.98 1fa3A1 PRO 96 HG2 -0.09 0.01 0.04 -0.04 2.03 1.94 1fa3A1 PRO 96 HG3 -0.13 0.02 0.05 -0.04 2.03 1.93 1fa3A1 PRO 96 HD2 -0.17 0.09 0.16 -0.04 3.68 3.73 1fa3A1 PRO 96 HD3 -0.21 0.17 0.15 -0.04 3.65 3.71