============================================================================= 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 2.987 -10.378 -7.630 -99.200 -91.000 TRP6 3 1.020 2.118 -8.367 -6.645 -99.200 -91.000 PHE 11 1.000 5.563 -2.571 8.216 -99.200 -91.000 PHE 18 1.000 3.199 7.337 4.068 -99.200 -91.000 TYR 29 0.840 -11.740 9.276 -4.065 -99.200 -91.000 PHE 34 1.000 -5.653 3.311 9.739 -99.200 -91.000 TYR 47 0.840 14.797 -6.765 -9.384 -99.200 -91.000 PHE 52 1.000 25.288 -4.027 -15.161 -99.200 -91.000 TYR 58 0.840 12.021 -3.543 -1.324 -99.200 -91.000 TYR 60 0.840 6.007 -2.594 0.892 -99.200 -91.000 TYR 63 0.840 -8.813 -4.140 -1.666 -99.200 -91.000 TYR 65 0.840 -13.341 -1.609 5.760 -99.200 -91.000 PHE 71 1.000 -11.408 5.362 -0.393 -99.200 -91.000 TYR 79 0.840 17.930 -1.364 -0.502 -99.200 -91.000 PHE 89 1.000 -6.999 6.583 -1.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fa3A4 GLY 1 HA2 -0.08 0.01 0.20 -0.51 4.01 3.63 1fa3A4 GLY 1 HA3 -0.06 0.01 0.23 -0.51 4.01 3.68 1fa3A4 GLU 2 H -0.01 0.12 0.09 -0.55 8.60 8.26 1fa3A4 GLU 2 HA 0.05 0.13 0.47 -0.75 4.29 4.18 1fa3A4 GLU 2 HB2 0.04 -0.05 0.16 -0.04 2.09 2.20 1fa3A4 GLU 2 HB3 0.06 0.03 -0.01 -0.04 1.99 2.03 1fa3A4 GLU 2 HG2 0.04 0.04 -0.06 -0.04 2.34 2.32 1fa3A4 GLU 2 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 1fa3A4 TRP 3 H 0.14 0.30 0.26 -0.55 7.97 8.12 1fa3A4 TRP 3 HA 0.06 0.28 0.78 -0.75 4.62 4.99 1fa3A4 TRP 3 HB2 0.03 -0.01 0.22 -0.04 3.23 3.44 1fa3A4 TRP 3 HB3 0.04 -0.03 0.02 -0.04 3.23 3.22 1fa3A4 TRP 3 HD1 0.02 0.01 0.05 -0.04 7.22 7.27 1fa3A4 TRP 3 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 1fa3A4 TRP 3 HE3 0.06 0.10 -0.03 -0.04 7.59 7.68 1fa3A4 TRP 3 HZ2 0.02 -0.01 -0.07 -0.04 7.44 7.35 1fa3A4 TRP 3 HZ3 0.07 -0.00 -0.40 -0.04 7.13 6.75 1fa3A4 TRP 3 HH2 0.03 -0.02 -0.13 -0.04 7.19 7.03 1fa3A4 GLU 4 H 0.36 0.61 0.47 -0.55 8.60 9.49 1fa3A4 GLU 4 HA 0.16 0.08 0.67 -0.75 4.29 4.45 1fa3A4 GLU 4 HB2 0.11 0.05 -0.27 -0.04 2.09 1.95 1fa3A4 GLU 4 HB3 0.11 -0.00 -0.03 -0.04 1.99 2.03 1fa3A4 GLU 4 HG2 0.07 0.22 0.02 -0.04 2.34 2.61 1fa3A4 GLU 4 HG3 0.07 -0.04 0.14 -0.04 2.34 2.47 1fa3A4 ILE 5 H 0.09 0.15 0.20 -0.55 8.25 8.15 1fa3A4 ILE 5 HA 0.12 0.20 0.94 -0.75 4.18 4.69 1fa3A4 ILE 5 HB 0.05 -0.02 0.09 -0.04 1.89 1.98 1fa3A4 ILE 5 HG12 0.04 -0.00 0.03 -0.04 1.49 1.51 1fa3A4 ILE 5 HG13 0.06 -0.01 -0.05 -0.04 1.21 1.18 1fa3A4 ILE 5 HG23 0.06 0.01 0.06 -0.04 0.93 1.02 1fa3A4 ILE 5 HD13 0.05 -0.00 0.06 -0.04 0.88 0.95 1fa3A4 ILE 6 H 0.09 0.72 0.37 -0.55 8.25 8.87 1fa3A4 ILE 6 HA 0.02 0.12 0.83 -0.75 4.18 4.40 1fa3A4 ILE 6 HB 0.02 -0.01 0.01 -0.04 1.89 1.86 1fa3A4 ILE 6 HG12 0.09 0.09 -0.18 -0.04 1.49 1.45 1fa3A4 ILE 6 HG13 0.08 -0.04 -0.20 -0.04 1.21 1.01 1fa3A4 ILE 6 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1fa3A4 ILE 6 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.72 1fa3A4 ASP 7 H 0.01 0.12 0.11 -0.55 8.40 8.09 1fa3A4 ASP 7 HA 0.04 0.06 0.49 -0.75 4.63 4.47 1fa3A4 ASP 7 HB2 0.01 -0.06 0.07 -0.04 2.71 2.69 1fa3A4 ASP 7 HB3 0.03 0.10 -0.02 -0.04 2.70 2.77 1fa3A4 ILE 8 H 0.06 0.14 0.18 -0.55 8.25 8.09 1fa3A4 ILE 8 HA 0.10 0.01 0.68 -0.75 4.18 4.22 1fa3A4 ILE 8 HB 0.08 0.06 -0.00 -0.04 1.89 1.99 1fa3A4 ILE 8 HG12 0.06 -0.01 0.05 -0.04 1.49 1.55 1fa3A4 ILE 8 HG13 0.06 0.02 0.12 -0.04 1.21 1.37 1fa3A4 ILE 8 HG23 0.10 -0.00 -0.20 -0.04 0.93 0.79 1fa3A4 ILE 8 HD13 0.05 -0.01 0.10 -0.04 0.88 0.99 1fa3A4 GLY 9 H 0.11 0.20 0.24 -0.55 8.43 8.44 1fa3A4 GLY 9 HA2 0.07 0.15 0.40 -0.51 4.01 4.12 1fa3A4 GLY 9 HA3 0.08 0.10 0.27 -0.51 4.01 3.96 1fa3A4 PRO 10 HA 0.08 0.10 0.30 -0.51 4.44 4.41 1fa3A4 PRO 10 HB2 0.07 0.08 0.02 -0.04 2.28 2.40 1fa3A4 PRO 10 HB3 0.06 0.09 0.12 -0.04 2.02 2.25 1fa3A4 PRO 10 HG2 0.08 -0.01 0.12 -0.04 2.03 2.17 1fa3A4 PRO 10 HG3 0.05 0.12 0.10 -0.04 2.03 2.26 1fa3A4 PRO 10 HD2 0.07 0.15 0.21 -0.04 3.68 4.07 1fa3A4 PRO 10 HD3 0.06 0.20 0.20 -0.04 3.65 4.07 1fa3A4 PHE 11 H 0.20 0.16 -0.13 -0.55 8.34 8.02 1fa3A4 PHE 11 HA -0.02 0.10 0.42 -0.75 4.62 4.37 1fa3A4 PHE 11 HB2 -0.02 0.05 0.08 -0.04 3.15 3.21 1fa3A4 PHE 11 HB3 -0.02 -0.03 0.04 -0.04 3.06 3.01 1fa3A4 PHE 11 HD2 -0.05 0.00 -0.08 -0.04 7.28 7.11 1fa3A4 PHE 11 HE2 -0.16 0.03 -0.08 -0.04 7.38 7.13 1fa3A4 PHE 11 HZ -0.17 0.03 -0.09 -0.04 7.32 7.04 1fa3A4 THR 12 H 0.22 0.13 -0.17 -0.55 8.28 7.91 1fa3A4 THR 12 HA -0.10 0.07 0.28 -0.75 4.39 3.89 1fa3A4 THR 12 HB 0.12 -0.08 0.16 -0.04 4.32 4.47 1fa3A4 THR 12 HG23 0.10 0.01 -0.10 -0.04 1.22 1.20 1fa3A4 GLN 13 H 0.09 0.61 -0.07 -0.55 8.47 8.54 1fa3A4 GLN 13 HA 0.29 -0.02 0.46 -0.75 4.36 4.34 1fa3A4 GLN 13 HB2 0.12 0.07 0.11 -0.04 2.15 2.41 1fa3A4 GLN 13 HB3 0.28 0.03 -0.00 -0.04 2.02 2.28 1fa3A4 GLN 13 HG2 0.27 -0.10 0.08 -0.04 2.40 2.61 1fa3A4 GLN 13 HG3 0.16 0.01 0.01 -0.04 2.39 2.53 1fa3A4 GLN 13 HE21 0.14 0.02 0.06 -0.04 6.97 7.14 1fa3A4 GLN 13 HE22 0.09 0.03 -0.00 -0.04 7.69 7.77 1fa3A4 ASN 14 H -0.06 0.67 -0.13 -0.55 8.53 8.46 1fa3A4 ASN 14 HA -0.18 -0.01 0.41 -0.75 4.76 4.23 1fa3A4 ASN 14 HB2 -0.07 0.02 0.13 -0.04 2.88 2.91 1fa3A4 ASN 14 HB3 -0.20 0.15 0.20 -0.04 2.79 2.91 1fa3A4 ASN 14 HD21 -0.15 0.00 -0.02 -0.04 7.03 6.82 1fa3A4 ASN 14 HD22 -0.11 -0.00 -0.05 -0.04 7.74 7.54 1fa3A4 LEU 15 H -0.26 0.58 -0.09 -0.55 8.37 8.05 1fa3A4 LEU 15 HA -0.04 -0.00 0.45 -0.75 4.35 4.01 1fa3A4 LEU 15 HB2 -0.14 0.10 0.11 -0.04 1.64 1.67 1fa3A4 LEU 15 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 1fa3A4 LEU 15 HG -0.88 0.13 -0.03 -0.04 1.64 0.82 1fa3A4 LEU 15 HD13 -0.25 -0.01 -0.09 -0.04 0.93 0.54 1fa3A4 LEU 15 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.49 1fa3A4 GLY 16 H -0.04 0.59 -0.24 -0.55 8.43 8.19 1fa3A4 GLY 16 HA2 0.13 -0.00 0.39 -0.51 4.01 4.01 1fa3A4 GLY 16 HA3 0.20 0.04 0.27 -0.51 4.01 4.01 1fa3A4 LYS 17 H -0.96 0.77 0.04 -0.55 8.42 7.71 1fa3A4 LYS 17 HA -0.71 -0.06 0.41 -0.75 4.32 3.21 1fa3A4 LYS 17 HB2 -0.85 0.13 0.12 -0.04 1.87 1.23 1fa3A4 LYS 17 HB3 -0.30 0.07 0.07 -0.04 1.79 1.59 1fa3A4 LYS 17 HG2 -0.51 -0.01 0.00 -0.04 1.46 0.90 1fa3A4 LYS 17 HG3 -0.21 0.01 -0.02 -0.04 1.46 1.20 1fa3A4 LYS 17 HD2 -0.12 0.03 -0.16 -0.04 1.69 1.39 1fa3A4 LYS 17 HD3 -0.13 -0.10 0.08 -0.04 1.68 1.48 1fa3A4 LYS 17 HE2 0.05 0.01 0.00 -0.04 2.99 3.02 1fa3A4 LYS 17 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.93 1fa3A4 PHE 18 H -0.06 0.74 -0.22 -0.55 8.34 8.25 1fa3A4 PHE 18 HA -0.10 -0.02 0.40 -0.75 4.62 4.15 1fa3A4 PHE 18 HB2 -0.11 -0.01 0.07 -0.04 3.15 3.07 1fa3A4 PHE 18 HB3 -0.11 0.13 0.19 -0.04 3.06 3.23 1fa3A4 PHE 18 HD2 -0.04 0.04 -0.03 -0.04 7.28 7.21 1fa3A4 PHE 18 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 1fa3A4 PHE 18 HZ -0.01 0.10 -0.19 -0.04 7.32 7.18 1fa3A4 ALA 19 H 0.01 0.71 -0.10 -0.55 8.40 8.48 1fa3A4 ALA 19 HA -0.38 -0.05 0.41 -0.75 4.34 3.57 1fa3A4 ALA 19 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 1fa3A4 VAL 20 H -0.05 0.69 -0.12 -0.55 8.24 8.21 1fa3A4 VAL 20 HA -0.17 0.00 0.34 -0.75 4.13 3.55 1fa3A4 VAL 20 HB 0.06 0.11 0.10 -0.04 2.12 2.35 1fa3A4 VAL 20 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 1fa3A4 VAL 20 HG23 0.24 0.02 -0.08 -0.04 0.95 1.08 1fa3A4 ASP 21 H -0.15 0.68 -0.15 -0.55 8.40 8.24 1fa3A4 ASP 21 HA -0.09 0.01 0.38 -0.75 4.63 4.18 1fa3A4 ASP 21 HB2 -0.07 -0.01 0.07 -0.04 2.71 2.66 1fa3A4 ASP 21 HB3 -0.12 0.07 0.20 -0.04 2.70 2.81 1fa3A4 GLU 22 H -0.38 0.75 -0.00 -0.55 8.60 8.42 1fa3A4 GLU 22 HA -0.20 0.02 0.43 -0.75 4.29 3.79 1fa3A4 GLU 22 HB2 -0.74 0.03 0.14 -0.04 2.09 1.48 1fa3A4 GLU 22 HB3 -0.52 0.05 0.18 -0.04 1.99 1.66 1fa3A4 GLU 22 HG2 -0.21 0.02 -0.04 -0.04 2.34 2.07 1fa3A4 GLU 22 HG3 -0.17 -0.00 0.08 -0.04 2.34 2.21 1fa3A4 GLU 23 H -0.33 0.66 -0.09 -0.55 8.60 8.29 1fa3A4 GLU 23 HA -0.30 -0.01 0.41 -0.75 4.29 3.64 1fa3A4 GLU 23 HB2 -0.71 0.07 0.10 -0.04 2.09 1.51 1fa3A4 GLU 23 HB3 -0.58 0.07 0.12 -0.04 1.99 1.56 1fa3A4 GLU 23 HG2 -0.63 -0.04 0.03 -0.04 2.34 1.66 1fa3A4 GLU 23 HG3 -2.42 0.01 -0.06 -0.04 2.34 -0.17 1fa3A4 ASN 24 H -0.21 0.70 -0.12 -0.55 8.53 8.35 1fa3A4 ASN 24 HA -0.11 0.12 0.49 -0.75 4.76 4.51 1fa3A4 ASN 24 HB2 -0.10 0.12 0.23 -0.04 2.88 3.10 1fa3A4 ASN 24 HB3 -0.06 -0.02 -0.03 -0.04 2.79 2.64 1fa3A4 ASN 24 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.91 1fa3A4 ASN 24 HD22 -0.01 0.55 -0.03 -0.04 7.74 8.21 1fa3A4 LYS 25 H -0.12 0.57 -0.18 -0.55 8.42 8.14 1fa3A4 LYS 25 HA -0.05 -0.01 0.40 -0.75 4.32 3.91 1fa3A4 LYS 25 HB2 -0.07 0.04 0.13 -0.04 1.87 1.93 1fa3A4 LYS 25 HB3 -0.09 0.07 0.17 -0.04 1.79 1.91 1fa3A4 LYS 25 HG2 -0.04 0.00 -0.05 -0.04 1.46 1.33 1fa3A4 LYS 25 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.42 1fa3A4 LYS 25 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1fa3A4 LYS 25 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 1fa3A4 LYS 25 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 1fa3A4 LYS 25 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 1fa3A4 ILE 26 H -0.11 0.46 -0.15 -0.55 8.25 7.90 1fa3A4 ILE 26 HA -0.06 0.03 0.63 -0.75 4.18 4.03 1fa3A4 ILE 26 HB -0.11 0.05 0.22 -0.04 1.89 2.01 1fa3A4 ILE 26 HG12 -0.06 -0.04 0.05 -0.04 1.49 1.40 1fa3A4 ILE 26 HG13 -0.09 0.14 0.08 -0.04 1.21 1.29 1fa3A4 ILE 26 HG23 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1fa3A4 ILE 26 HD13 -0.08 -0.03 -0.01 -0.04 0.88 0.72 1fa3A4 GLY 27 H -0.10 0.60 0.04 -0.55 8.43 8.43 1fa3A4 GLY 27 HA2 -0.05 0.26 0.34 -0.51 4.01 4.05 1fa3A4 GLY 27 HA3 -0.04 0.06 0.52 -0.51 4.01 4.04 1fa3A4 GLN 28 H -0.08 0.20 -0.03 -0.55 8.47 8.01 1fa3A4 GLN 28 HA -0.07 0.08 0.22 -0.75 4.36 3.84 1fa3A4 GLN 28 HB2 -0.06 0.01 0.07 -0.04 2.15 2.13 1fa3A4 GLN 28 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.97 1fa3A4 GLN 28 HG2 -0.13 0.02 -0.09 -0.04 2.40 2.17 1fa3A4 GLN 28 HG3 -0.07 -0.00 0.05 -0.04 2.39 2.33 1fa3A4 GLN 28 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1fa3A4 GLN 28 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1fa3A4 TYR 29 H 0.03 0.11 -0.31 -0.55 8.29 7.57 1fa3A4 TYR 29 HA 0.06 0.18 0.68 -0.75 4.56 4.73 1fa3A4 TYR 29 HB2 -0.01 -0.05 -0.04 -0.04 3.06 2.92 1fa3A4 TYR 29 HB3 0.10 -0.04 0.08 -0.04 2.98 3.09 1fa3A4 TYR 29 HD2 0.28 -0.04 -0.07 -0.04 7.15 7.29 1fa3A4 TYR 29 HE2 0.23 0.01 -0.00 -0.04 6.85 7.04 1fa3A4 GLY 30 H 0.03 0.58 -0.48 -0.55 8.43 8.01 1fa3A4 GLY 30 HA2 0.02 0.11 0.29 -0.51 4.01 3.91 1fa3A4 GLY 30 HA3 0.06 -0.01 0.40 -0.51 4.01 3.95 1fa3A4 ARG 31 H 0.03 0.15 0.09 -0.55 8.46 8.18 1fa3A4 ARG 31 HA -0.02 0.13 0.82 -0.75 4.34 4.52 1fa3A4 ARG 31 HB2 0.00 -0.02 -0.04 -0.04 1.90 1.81 1fa3A4 ARG 31 HB3 0.01 -0.03 0.19 -0.04 1.80 1.93 1fa3A4 ARG 31 HG2 -0.00 0.09 -0.02 -0.04 1.67 1.70 1fa3A4 ARG 31 HG3 -0.01 0.06 0.01 -0.04 1.67 1.68 1fa3A4 ARG 31 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1fa3A4 ARG 31 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 1fa3A4 LEU 32 H -0.02 0.14 -0.01 -0.55 8.37 7.93 1fa3A4 LEU 32 HA 0.04 0.14 0.60 -0.75 4.35 4.38 1fa3A4 LEU 32 HB2 -0.03 -0.00 -0.06 -0.04 1.64 1.50 1fa3A4 LEU 32 HB3 0.04 -0.16 -0.04 -0.04 1.64 1.45 1fa3A4 LEU 32 HG 0.05 0.06 -0.20 -0.04 1.64 1.51 1fa3A4 LEU 32 HD13 -0.13 0.02 -0.16 -0.04 0.93 0.62 1fa3A4 LEU 32 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.85 1fa3A4 THR 33 H 0.06 0.15 0.07 -0.55 8.28 8.00 1fa3A4 THR 33 HA 0.07 0.10 0.52 -0.75 4.39 4.32 1fa3A4 THR 33 HB 0.04 -0.05 0.09 -0.04 4.32 4.36 1fa3A4 THR 33 HG23 0.06 0.04 -0.01 -0.04 1.22 1.27 1fa3A4 PHE 34 H 0.21 0.15 0.06 -0.55 8.34 8.21 1fa3A4 PHE 34 HA 0.06 0.02 0.46 -0.75 4.62 4.41 1fa3A4 PHE 34 HB2 0.03 0.01 0.07 -0.04 3.15 3.21 1fa3A4 PHE 34 HB3 0.03 0.02 0.09 -0.04 3.06 3.15 1fa3A4 PHE 34 HD2 0.05 0.03 -0.24 -0.04 7.28 7.09 1fa3A4 PHE 34 HE2 0.06 -0.00 -0.21 -0.04 7.38 7.19 1fa3A4 PHE 34 HZ 0.06 -0.13 -0.01 -0.04 7.32 7.20 1fa3A4 ASN 35 H -0.48 0.47 0.35 -0.55 8.53 8.33 1fa3A4 ASN 35 HA -0.27 0.17 0.84 -0.75 4.76 4.74 1fa3A4 ASN 35 HB2 -0.11 -0.11 -0.27 -0.04 2.88 2.35 1fa3A4 ASN 35 HB3 -0.18 -0.05 -0.02 -0.04 2.79 2.49 1fa3A4 ASN 35 HD21 -0.07 0.02 -0.13 -0.04 7.03 6.81 1fa3A4 ASN 35 HD22 -0.09 -0.02 -0.01 -0.04 7.74 7.58 1fa3A4 LYS 36 H -0.49 0.45 0.34 -0.55 8.42 8.17 1fa3A4 LYS 36 HA -0.49 0.06 0.40 -0.75 4.32 3.53 1fa3A4 LYS 36 HB2 0.01 -0.04 0.17 -0.04 1.87 1.96 1fa3A4 LYS 36 HB3 -0.12 0.19 0.08 -0.04 1.79 1.90 1fa3A4 LYS 36 HG2 0.06 -0.08 -0.20 -0.04 1.46 1.20 1fa3A4 LYS 36 HG3 0.05 0.05 -0.16 -0.04 1.46 1.36 1fa3A4 LYS 36 HD2 -0.08 0.03 -0.13 -0.04 1.69 1.47 1fa3A4 LYS 36 HD3 -0.18 -0.04 -0.42 -0.04 1.68 1.00 1fa3A4 LYS 36 HE2 -0.40 -0.03 -0.14 -0.04 2.99 2.38 1fa3A4 LYS 36 HE3 -0.13 0.01 -0.10 -0.04 2.99 2.72 1fa3A4 VAL 37 H 0.14 0.24 0.20 -0.55 8.24 8.28 1fa3A4 VAL 37 HA 0.17 0.22 0.98 -0.75 4.13 4.75 1fa3A4 VAL 37 HB 0.18 -0.11 -0.03 -0.04 2.12 2.11 1fa3A4 VAL 37 HG13 0.14 0.03 -0.17 -0.04 0.97 0.94 1fa3A4 VAL 37 HG23 0.32 0.02 -0.10 -0.04 0.95 1.15 1fa3A4 ILE 38 H 0.11 0.78 0.33 -0.55 8.25 8.93 1fa3A4 ILE 38 HA 0.09 0.05 0.62 -0.75 4.18 4.19 1fa3A4 ILE 38 HB 0.06 -0.04 0.15 -0.04 1.89 2.02 1fa3A4 ILE 38 HG12 0.11 -0.02 -0.07 -0.04 1.49 1.47 1fa3A4 ILE 38 HG13 -0.03 -0.04 -0.08 -0.04 1.21 1.02 1fa3A4 ILE 38 HG23 0.14 -0.02 -0.16 -0.04 0.93 0.86 1fa3A4 ILE 38 HD13 -0.14 0.01 -0.13 -0.04 0.88 0.58 1fa3A4 ARG 39 H 0.05 0.06 0.13 -0.55 8.46 8.15 1fa3A4 ARG 39 HA 0.09 -0.00 0.21 -0.75 4.34 3.88 1fa3A4 ARG 39 HB2 0.05 0.00 0.10 -0.04 1.90 2.01 1fa3A4 ARG 39 HB3 0.05 -0.01 0.11 -0.04 1.80 1.91 1fa3A4 ARG 39 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 1fa3A4 ARG 39 HG3 0.03 -0.04 0.12 -0.04 1.67 1.74 1fa3A4 ARG 39 HD2 -0.00 0.01 -0.10 -0.04 3.22 3.09 1fa3A4 ARG 39 HD3 0.01 0.03 -0.17 -0.04 3.22 3.04 1fa3A4 PRO 40 HA 0.07 0.00 0.38 -0.51 4.44 4.39 1fa3A4 PRO 40 HB2 0.06 0.03 -0.05 -0.04 2.28 2.28 1fa3A4 PRO 40 HB3 0.05 0.03 0.09 -0.04 2.02 2.14 1fa3A4 PRO 40 HG2 0.27 0.02 0.05 -0.04 2.03 2.32 1fa3A4 PRO 40 HG3 0.12 0.04 0.06 -0.04 2.03 2.21 1fa3A4 PRO 40 HD2 0.13 0.17 0.49 -0.04 3.68 4.42 1fa3A4 PRO 40 HD3 0.04 0.06 0.08 -0.04 3.65 3.79 1fa3A4 CYS 41 H 0.09 0.18 0.08 -0.55 8.50 8.30 1fa3A4 CYS 41 HA 0.10 0.26 0.90 -0.75 4.58 5.09 1fa3A4 CYS 41 HB2 0.09 0.07 0.15 -0.04 2.97 3.25 1fa3A4 CYS 41 HB3 0.11 0.01 0.02 -0.04 2.97 3.07 1fa3A4 MET 42 H 0.14 0.80 0.32 -0.55 8.47 9.19 1fa3A4 MET 42 HA 0.21 0.21 1.10 -0.75 4.52 5.29 1fa3A4 MET 42 HB2 0.07 -0.07 -0.04 -0.04 2.15 2.06 1fa3A4 MET 42 HB3 0.25 -0.00 -0.01 -0.04 2.03 2.23 1fa3A4 MET 42 HG2 0.42 0.11 -0.02 -0.04 2.63 3.10 1fa3A4 MET 42 HG3 0.12 -0.07 -0.20 -0.04 2.56 2.37 1fa3A4 MET 42 HE3 0.02 -0.01 -0.18 -0.04 2.10 1.89 1fa3A4 LYS 43 H 0.35 0.78 0.49 -0.55 8.42 9.48 1fa3A4 LYS 43 HA 0.39 0.21 1.02 -0.75 4.32 5.19 1fa3A4 LYS 43 HB2 0.24 -0.06 -0.03 -0.04 1.87 1.98 1fa3A4 LYS 43 HB3 0.18 0.10 0.11 -0.04 1.79 2.14 1fa3A4 LYS 43 HG2 0.15 0.08 -0.24 -0.04 1.46 1.41 1fa3A4 LYS 43 HG3 0.35 0.00 -0.07 -0.04 1.46 1.70 1fa3A4 LYS 43 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 1fa3A4 LYS 43 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.56 1fa3A4 LYS 43 HE2 0.06 -0.01 -0.10 -0.04 2.99 2.90 1fa3A4 LYS 43 HE3 -0.04 -0.03 -0.07 -0.04 2.99 2.81 1fa3A4 LYS 44 H 0.02 0.72 0.44 -0.55 8.42 9.04 1fa3A4 LYS 44 HA -0.39 0.17 0.51 -0.75 4.32 3.85 1fa3A4 LYS 44 HB2 -2.29 0.02 -0.21 -0.04 1.87 -0.65 1fa3A4 LYS 44 HB3 -0.66 -0.04 -0.01 -0.04 1.79 1.04 1fa3A4 LYS 44 HG2 -1.01 -0.03 -0.09 -0.04 1.46 0.29 1fa3A4 LYS 44 HG3 -0.50 0.20 -0.17 -0.04 1.46 0.95 1fa3A4 LYS 44 HD2 -0.62 -0.19 -0.27 -0.04 1.69 0.57 1fa3A4 LYS 44 HD3 -2.29 -0.01 -0.10 -0.04 1.68 -0.76 1fa3A4 LYS 44 HE2 -0.51 -0.03 -0.02 -0.04 2.99 2.39 1fa3A4 LYS 44 HE3 -0.32 0.05 0.02 -0.04 2.99 2.70 1fa3A4 THR 45 H -0.17 0.09 0.07 -0.55 8.28 7.72 1fa3A4 THR 45 HA -0.00 0.10 0.78 -0.75 4.39 4.51 1fa3A4 THR 45 HB 0.09 0.08 0.09 -0.04 4.32 4.54 1fa3A4 THR 45 HG23 -0.06 0.01 0.05 -0.04 1.22 1.18 1fa3A4 ILE 46 H -0.36 0.72 0.38 -0.55 8.25 8.44 1fa3A4 ILE 46 HA -0.05 0.15 0.87 -0.75 4.18 4.39 1fa3A4 ILE 46 HB -0.20 -0.07 -0.31 -0.04 1.89 1.27 1fa3A4 ILE 46 HG12 -0.08 -0.00 -0.15 -0.04 1.49 1.21 1fa3A4 ILE 46 HG13 -0.06 0.05 -0.01 -0.04 1.21 1.15 1fa3A4 ILE 46 HG23 -0.13 -0.01 -0.20 -0.04 0.93 0.55 1fa3A4 ILE 46 HD13 -0.12 0.05 -0.26 -0.04 0.88 0.50 1fa3A4 TYR 47 H 0.11 0.22 0.18 -0.55 8.29 8.25 1fa3A4 TYR 47 HA -0.10 0.05 0.97 -0.75 4.56 4.72 1fa3A4 TYR 47 HB2 -0.07 0.01 0.08 -0.04 3.06 3.05 1fa3A4 TYR 47 HB3 -0.05 0.14 0.08 -0.04 2.98 3.11 1fa3A4 TYR 47 HD2 -0.07 -0.04 -0.27 -0.04 7.15 6.72 1fa3A4 TYR 47 HE2 -0.05 0.07 -0.13 -0.04 6.85 6.70 1fa3A4 GLU 48 H 0.07 0.52 0.34 -0.55 8.60 8.98 1fa3A4 GLU 48 HA 0.03 0.13 0.73 -0.75 4.29 4.42 1fa3A4 GLU 48 HB2 0.01 0.10 0.08 -0.04 2.09 2.24 1fa3A4 GLU 48 HB3 0.05 0.14 0.03 -0.04 1.99 2.17 1fa3A4 GLU 48 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.30 1fa3A4 GLU 48 HG3 0.00 0.07 -0.00 -0.04 2.34 2.38 1fa3A4 ASN 49 H 0.04 -0.02 0.13 -0.55 8.53 8.14 1fa3A4 ASN 49 HA 0.04 0.10 0.40 -0.75 4.76 4.55 1fa3A4 ASN 49 HB2 0.02 -0.01 -0.35 -0.04 2.88 2.50 1fa3A4 ASN 49 HB3 0.01 -0.01 -0.14 -0.04 2.79 2.62 1fa3A4 ASN 49 HD21 0.03 0.53 0.20 -0.04 7.03 7.74 1fa3A4 ASN 49 HD22 -0.02 -0.07 0.02 -0.04 7.74 7.64 1fa3A4 GLU 50 H 0.03 -0.02 0.12 -0.55 8.60 8.18 1fa3A4 GLU 50 HA 0.03 0.07 0.45 -0.75 4.29 4.09 1fa3A4 GLU 50 HB2 0.02 -0.01 0.14 -0.04 2.09 2.19 1fa3A4 GLU 50 HB3 0.02 0.01 0.24 -0.04 1.99 2.22 1fa3A4 GLU 50 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1fa3A4 GLU 50 HG3 0.02 0.00 0.04 -0.04 2.34 2.35 1fa3A4 GLY 51 H 0.06 0.56 0.25 -0.55 8.43 8.75 1fa3A4 GLY 51 HA2 0.15 -0.08 0.38 -0.51 4.01 3.95 1fa3A4 GLY 51 HA3 0.10 0.13 0.73 -0.51 4.01 4.47 1fa3A4 PHE 52 H 0.17 0.04 0.09 -0.55 8.34 8.09 1fa3A4 PHE 52 HA 0.01 -0.00 0.32 -0.75 4.62 4.20 1fa3A4 PHE 52 HB2 0.01 0.17 -0.19 -0.04 3.15 3.10 1fa3A4 PHE 52 HB3 0.02 0.10 0.02 -0.04 3.06 3.16 1fa3A4 PHE 52 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 1fa3A4 PHE 52 HE2 0.01 -0.00 -0.00 -0.04 7.38 7.34 1fa3A4 PHE 52 HZ 0.01 -0.00 -0.00 -0.04 7.32 7.28 1fa3A4 ARG 53 H 0.17 0.17 0.11 -0.55 8.46 8.36 1fa3A4 ARG 53 HA 0.14 0.16 0.53 -0.75 4.34 4.42 1fa3A4 ARG 53 HB2 0.07 -0.04 0.10 -0.04 1.90 1.99 1fa3A4 ARG 53 HB3 0.15 0.01 -0.02 -0.04 1.80 1.89 1fa3A4 ARG 53 HG2 0.04 0.22 0.04 -0.04 1.67 1.93 1fa3A4 ARG 53 HG3 -0.01 -0.08 -0.06 -0.04 1.67 1.48 1fa3A4 ARG 53 HD2 -0.12 0.02 0.01 -0.04 3.22 3.09 1fa3A4 ARG 53 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.13 1fa3A4 GLU 54 H 0.17 0.23 0.12 -0.55 8.60 8.58 1fa3A4 GLU 54 HA 0.08 0.10 0.34 -0.75 4.29 4.06 1fa3A4 GLU 54 HB2 0.06 0.04 -0.34 -0.04 2.09 1.80 1fa3A4 GLU 54 HB3 -0.02 0.07 -0.15 -0.04 1.99 1.85 1fa3A4 GLU 54 HG2 0.04 0.06 0.14 -0.04 2.34 2.54 1fa3A4 GLU 54 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 1fa3A4 ILE 55 H -0.38 0.17 0.12 -0.55 8.25 7.61 1fa3A4 ILE 55 HA -0.97 0.09 0.62 -0.75 4.18 3.18 1fa3A4 ILE 55 HB -0.46 -0.00 0.17 -0.04 1.89 1.55 1fa3A4 ILE 55 HG12 -1.05 0.04 -0.00 -0.04 1.49 0.45 1fa3A4 ILE 55 HG13 -0.76 -0.07 0.06 -0.04 1.21 0.41 1fa3A4 ILE 55 HG23 -0.63 0.02 -0.02 -0.04 0.93 0.26 1fa3A4 ILE 55 HD13 -0.17 0.01 0.02 -0.04 0.88 0.70 1fa3A4 LYS 56 H -0.33 0.53 0.56 -0.55 8.42 8.63 1fa3A4 LYS 56 HA -0.07 0.14 0.82 -0.75 4.32 4.46 1fa3A4 LYS 56 HB2 -0.08 -0.01 -0.09 -0.04 1.87 1.65 1fa3A4 LYS 56 HB3 -0.10 0.03 -0.14 -0.04 1.79 1.54 1fa3A4 LYS 56 HG2 -0.03 -0.11 0.13 -0.04 1.46 1.41 1fa3A4 LYS 56 HG3 -0.02 0.04 0.02 -0.04 1.46 1.45 1fa3A4 LYS 56 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1fa3A4 LYS 56 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.59 1fa3A4 LYS 56 HE2 -0.05 0.01 -0.13 -0.04 2.99 2.78 1fa3A4 LYS 56 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.83 1fa3A4 GLY 57 H -0.44 0.61 0.35 -0.55 8.43 8.40 1fa3A4 GLY 57 HA2 -0.43 -0.03 0.62 -0.51 4.01 3.66 1fa3A4 GLY 57 HA3 -0.23 0.09 0.54 -0.51 4.01 3.90 1fa3A4 TYR 58 H -0.18 0.67 0.48 -0.55 8.29 8.70 1fa3A4 TYR 58 HA -0.17 0.07 0.99 -0.75 4.56 4.69 1fa3A4 TYR 58 HB2 -0.41 -0.05 -0.02 -0.04 3.06 2.54 1fa3A4 TYR 58 HB3 -0.11 0.12 0.11 -0.04 2.98 3.07 1fa3A4 TYR 58 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.06 1fa3A4 TYR 58 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 1fa3A4 GLU 59 H -0.16 0.80 0.38 -0.55 8.60 9.08 1fa3A4 GLU 59 HA -0.25 0.15 0.87 -0.75 4.29 4.31 1fa3A4 GLU 59 HB2 -0.12 0.00 0.03 -0.04 2.09 1.96 1fa3A4 GLU 59 HB3 -0.01 0.01 -0.08 -0.04 1.99 1.87 1fa3A4 GLU 59 HG2 -0.05 0.02 -0.04 -0.04 2.34 2.23 1fa3A4 GLU 59 HG3 -0.10 -0.05 -0.31 -0.04 2.34 1.84 1fa3A4 TYR 60 H -0.06 0.73 0.24 -0.55 8.29 8.64 1fa3A4 TYR 60 HA 0.14 0.23 0.97 -0.75 4.56 5.14 1fa3A4 TYR 60 HB2 0.10 -0.03 0.19 -0.04 3.06 3.29 1fa3A4 TYR 60 HB3 0.12 -0.00 -0.03 -0.04 2.98 3.03 1fa3A4 TYR 60 HD2 0.10 0.03 -0.11 -0.04 7.15 7.13 1fa3A4 TYR 60 HE2 0.07 0.00 -0.16 -0.04 6.85 6.73 1fa3A4 GLN 61 H 0.28 0.78 0.32 -0.55 8.47 9.31 1fa3A4 GLN 61 HA 0.09 0.21 0.99 -0.75 4.36 4.90 1fa3A4 GLN 61 HB2 0.00 0.02 -0.03 -0.04 2.15 2.11 1fa3A4 GLN 61 HB3 0.13 -0.04 0.01 -0.04 2.02 2.08 1fa3A4 GLN 61 HG2 0.42 0.06 0.03 -0.04 2.40 2.86 1fa3A4 GLN 61 HG3 0.16 -0.13 0.16 -0.04 2.39 2.54 1fa3A4 GLN 61 HE21 -0.27 -0.03 -0.09 -0.04 6.97 6.54 1fa3A4 GLN 61 HE22 -0.40 0.01 -0.07 -0.04 7.69 7.19 1fa3A4 LEU 62 H 0.02 0.78 0.42 -0.55 8.37 9.03 1fa3A4 LEU 62 HA 0.03 0.22 0.87 -0.75 4.35 4.71 1fa3A4 LEU 62 HB2 0.11 0.02 0.06 -0.04 1.64 1.79 1fa3A4 LEU 62 HB3 0.11 -0.03 -0.12 -0.04 1.64 1.56 1fa3A4 LEU 62 HG 0.13 0.13 -0.04 -0.04 1.64 1.81 1fa3A4 LEU 62 HD13 0.13 -0.02 -0.15 -0.04 0.93 0.84 1fa3A4 LEU 62 HD23 0.11 -0.02 -0.14 -0.04 0.89 0.80 1fa3A4 TYR 63 H 0.16 0.45 0.25 -0.55 8.29 8.60 1fa3A4 TYR 63 HA -0.03 0.22 0.89 -0.75 4.56 4.89 1fa3A4 TYR 63 HB2 -0.05 0.25 0.10 -0.04 3.06 3.32 1fa3A4 TYR 63 HB3 -0.14 -0.06 -0.04 -0.04 2.98 2.69 1fa3A4 TYR 63 HD2 -0.08 0.08 -0.23 -0.04 7.15 6.88 1fa3A4 TYR 63 HE2 -0.08 -0.03 -0.09 -0.04 6.85 6.61 1fa3A4 VAL 64 H 0.14 0.75 0.41 -0.55 8.24 8.99 1fa3A4 VAL 64 HA 0.19 0.09 0.99 -0.75 4.13 4.65 1fa3A4 VAL 64 HB 0.23 -0.04 0.03 -0.04 2.12 2.29 1fa3A4 VAL 64 HG13 0.23 0.02 0.08 -0.04 0.97 1.26 1fa3A4 VAL 64 HG23 0.40 0.02 -0.16 -0.04 0.95 1.17 1fa3A4 TYR 65 H 0.19 0.69 0.36 -0.55 8.29 8.98 1fa3A4 TYR 65 HA 0.09 0.23 0.66 -0.75 4.56 4.78 1fa3A4 TYR 65 HB2 -0.07 0.00 0.09 -0.04 3.06 3.04 1fa3A4 TYR 65 HB3 -0.06 -0.03 -0.15 -0.04 2.98 2.70 1fa3A4 TYR 65 HD2 -0.01 -0.04 -0.45 -0.04 7.15 6.61 1fa3A4 TYR 65 HE2 -0.04 0.06 -0.09 -0.04 6.85 6.73 1fa3A4 ALA 66 H 0.35 0.89 0.30 -0.55 8.40 9.39 1fa3A4 ALA 66 HA 0.12 0.08 0.82 -0.75 4.34 4.60 1fa3A4 ALA 66 HB3 0.15 0.01 -0.04 -0.04 1.41 1.49 1fa3A4 SER 67 H 0.06 0.76 0.15 -0.55 8.46 8.88 1fa3A4 SER 67 HA 0.04 0.11 0.43 -0.75 4.49 4.31 1fa3A4 SER 67 HB2 0.08 -0.09 -0.01 -0.04 3.95 3.89 1fa3A4 SER 67 HB3 0.11 0.05 0.34 -0.04 3.93 4.38 1fa3A4 ASP 68 H 0.12 0.44 0.01 -0.55 8.40 8.42 1fa3A4 ASP 68 HA -0.09 0.03 0.29 -0.75 4.63 4.11 1fa3A4 ASP 68 HB2 -0.05 -0.02 0.11 -0.04 2.71 2.71 1fa3A4 ASP 68 HB3 -0.03 0.15 -0.15 -0.04 2.70 2.63 1fa3A4 LYS 69 H 0.22 0.47 0.28 -0.55 8.42 8.84 1fa3A4 LYS 69 HA 0.10 0.18 0.86 -0.75 4.32 4.71 1fa3A4 LYS 69 HB2 0.15 0.03 0.16 -0.04 1.87 2.17 1fa3A4 LYS 69 HB3 -0.27 0.02 -0.02 -0.04 1.79 1.48 1fa3A4 LYS 69 HG2 -0.07 0.02 -0.02 -0.04 1.46 1.35 1fa3A4 LYS 69 HG3 -0.09 0.04 0.02 -0.04 1.46 1.39 1fa3A4 LYS 69 HD2 0.04 0.06 -0.43 -0.04 1.69 1.33 1fa3A4 LYS 69 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 1fa3A4 LYS 69 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 1fa3A4 LYS 69 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 1fa3A4 LEU 70 H -0.15 0.27 0.19 -0.55 8.37 8.14 1fa3A4 LEU 70 HA -0.17 0.15 0.59 -0.75 4.35 4.16 1fa3A4 LEU 70 HB2 -0.64 -0.01 0.03 -0.04 1.64 0.98 1fa3A4 LEU 70 HB3 -0.33 0.14 0.16 -0.04 1.64 1.56 1fa3A4 LEU 70 HG -0.13 -0.00 -0.24 -0.04 1.64 1.23 1fa3A4 LEU 70 HD13 -0.98 0.01 -0.29 -0.04 0.93 -0.38 1fa3A4 LEU 70 HD23 -0.67 0.01 -0.10 -0.04 0.89 0.09 1fa3A4 PHE 71 H 0.18 0.77 0.39 -0.55 8.34 9.13 1fa3A4 PHE 71 HA -0.22 0.11 0.98 -0.75 4.62 4.73 1fa3A4 PHE 71 HB2 -0.26 -0.01 0.09 -0.04 3.15 2.92 1fa3A4 PHE 71 HB3 -1.11 0.08 -0.10 -0.04 3.06 1.89 1fa3A4 PHE 71 HD2 -0.41 0.11 -0.28 -0.04 7.28 6.66 1fa3A4 PHE 71 HE2 -0.60 0.06 -0.15 -0.04 7.38 6.65 1fa3A4 PHE 71 HZ -0.26 0.03 -0.07 -0.04 7.32 6.97 1fa3A4 ARG 72 H -0.12 0.72 0.25 -0.55 8.46 8.75 1fa3A4 ARG 72 HA -0.35 0.17 0.74 -0.75 4.34 4.15 1fa3A4 ARG 72 HB2 -0.24 0.01 0.01 -0.04 1.90 1.64 1fa3A4 ARG 72 HB3 -0.14 -0.09 0.14 -0.04 1.80 1.67 1fa3A4 ARG 72 HG2 -0.22 -0.02 -0.08 -0.04 1.67 1.31 1fa3A4 ARG 72 HG3 -0.20 -0.02 -0.24 -0.04 1.67 1.16 1fa3A4 ARG 72 HD2 -0.75 0.07 -0.24 -0.04 3.22 2.25 1fa3A4 ARG 72 HD3 -1.75 0.01 -0.13 -0.04 3.22 1.31 1fa3A4 ALA 73 H -0.05 0.78 0.46 -0.55 8.40 9.05 1fa3A4 ALA 73 HA 0.12 0.21 0.99 -0.75 4.34 4.90 1fa3A4 ALA 73 HB3 0.19 -0.01 0.09 -0.04 1.41 1.63 1fa3A4 ASP 74 H 0.10 0.79 0.36 -0.55 8.40 9.10 1fa3A4 ASP 74 HA 0.10 0.28 0.98 -0.75 4.63 5.23 1fa3A4 ASP 74 HB2 0.06 0.02 0.03 -0.04 2.71 2.78 1fa3A4 ASP 74 HB3 0.07 -0.12 0.28 -0.04 2.70 2.89 1fa3A4 ILE 75 H 0.15 0.82 0.29 -0.55 8.25 8.97 1fa3A4 ILE 75 HA 0.15 0.16 0.87 -0.75 4.18 4.60 1fa3A4 ILE 75 HB 0.29 0.00 0.14 -0.04 1.89 2.28 1fa3A4 ILE 75 HG12 0.27 0.02 -0.05 -0.04 1.49 1.69 1fa3A4 ILE 75 HG13 0.20 -0.03 -0.11 -0.04 1.21 1.23 1fa3A4 ILE 75 HG23 0.26 -0.01 -0.16 -0.04 0.93 0.99 1fa3A4 ILE 75 HD13 0.16 -0.01 -0.14 -0.04 0.88 0.85 1fa3A4 SER 76 H 0.07 0.80 0.43 -0.55 8.46 9.22 1fa3A4 SER 76 HA -0.18 0.18 1.08 -0.75 4.49 4.82 1fa3A4 SER 76 HB2 0.00 0.01 0.06 -0.04 3.95 3.97 1fa3A4 SER 76 HB3 -0.06 0.05 0.12 -0.04 3.93 4.00 1fa3A4 GLU 77 H -0.14 0.69 0.31 -0.55 8.60 8.91 1fa3A4 GLU 77 HA 0.06 0.23 0.70 -0.75 4.29 4.53 1fa3A4 GLU 77 HB2 0.21 0.02 -0.18 -0.04 2.09 2.10 1fa3A4 GLU 77 HB3 0.20 -0.06 0.01 -0.04 1.99 2.10 1fa3A4 GLU 77 HG2 0.30 -0.06 -0.38 -0.04 2.34 2.15 1fa3A4 GLU 77 HG3 0.14 0.06 -0.41 -0.04 2.34 2.08 1fa3A4 ASP 78 H 0.05 0.85 0.21 -0.55 8.40 8.96 1fa3A4 ASP 78 HA -0.00 0.14 0.83 -0.75 4.63 4.84 1fa3A4 ASP 78 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 1fa3A4 ASP 78 HB3 0.02 -0.03 0.20 -0.04 2.70 2.84 1fa3A4 TYR 79 H 0.08 0.68 0.50 -0.55 8.29 9.00 1fa3A4 TYR 79 HA 0.09 0.02 0.32 -0.75 4.56 4.24 1fa3A4 TYR 79 HB2 -0.04 -0.05 -0.11 -0.04 3.06 2.81 1fa3A4 TYR 79 HB3 -0.08 0.14 -0.07 -0.04 2.98 2.94 1fa3A4 TYR 79 HD2 0.08 0.02 -0.05 -0.04 7.15 7.16 1fa3A4 TYR 79 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 1fa3A4 LYS 80 H 0.03 0.14 -0.25 -0.55 8.42 7.79 1fa3A4 LYS 80 HA -0.08 0.09 0.28 -0.75 4.32 3.86 1fa3A4 LYS 80 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 1fa3A4 LYS 80 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.71 1fa3A4 LYS 80 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.41 1fa3A4 LYS 80 HG3 -0.03 0.03 0.06 -0.04 1.46 1.47 1fa3A4 LYS 80 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 1fa3A4 LYS 80 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1fa3A4 LYS 80 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 1fa3A4 LYS 80 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1fa3A4 THR 81 H -0.03 0.14 -0.34 -0.55 8.28 7.50 1fa3A4 THR 81 HA -0.08 0.16 0.35 -0.75 4.39 4.07 1fa3A4 THR 81 HB -0.02 -0.05 0.02 -0.04 4.32 4.23 1fa3A4 THR 81 HG23 -0.03 0.00 0.10 -0.04 1.22 1.25 1fa3A4 ARG 82 H -0.04 0.14 0.01 -0.55 8.46 8.02 1fa3A4 ARG 82 HA 0.08 -0.03 0.20 -0.75 4.34 3.83 1fa3A4 ARG 82 HB2 -0.06 0.02 -0.10 -0.04 1.90 1.72 1fa3A4 ARG 82 HB3 -0.02 0.12 0.05 -0.04 1.80 1.90 1fa3A4 ARG 82 HG2 0.08 -0.04 0.02 -0.04 1.67 1.68 1fa3A4 ARG 82 HG3 0.06 -0.01 -0.00 -0.04 1.67 1.67 1fa3A4 ARG 82 HD2 0.01 0.01 0.10 -0.04 3.22 3.31 1fa3A4 ARG 82 HD3 0.04 -0.05 0.00 -0.04 3.22 3.18 1fa3A4 GLY 83 H 0.02 0.22 -0.09 -0.55 8.43 8.03 1fa3A4 GLY 83 HA2 -0.02 0.15 0.73 -0.51 4.01 4.35 1fa3A4 GLY 83 HA3 -0.00 0.04 0.21 -0.51 4.01 3.74 1fa3A4 ARG 84 H -0.09 0.15 0.18 -0.55 8.46 8.15 1fa3A4 ARG 84 HA 0.04 0.25 0.97 -0.75 4.34 4.85 1fa3A4 ARG 84 HB2 -0.39 -0.02 0.03 -0.04 1.90 1.48 1fa3A4 ARG 84 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 1fa3A4 ARG 84 HG2 0.07 -0.04 -0.20 -0.04 1.67 1.46 1fa3A4 ARG 84 HG3 -0.08 0.04 -0.05 -0.04 1.67 1.53 1fa3A4 ARG 84 HD2 -0.16 -0.01 -0.06 -0.04 3.22 2.94 1fa3A4 ARG 84 HD3 0.16 0.01 -0.14 -0.04 3.22 3.21 1fa3A4 LYS 85 H 0.17 0.51 0.27 -0.55 8.42 8.81 1fa3A4 LYS 85 HA 0.32 0.05 0.66 -0.75 4.32 4.59 1fa3A4 LYS 85 HB2 0.08 0.09 -0.11 -0.04 1.87 1.89 1fa3A4 LYS 85 HB3 0.10 0.15 -0.21 -0.04 1.79 1.79 1fa3A4 LYS 85 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 1fa3A4 LYS 85 HG3 0.04 0.01 -0.15 -0.04 1.46 1.32 1fa3A4 LYS 85 HD2 0.05 0.05 -0.48 -0.04 1.69 1.26 1fa3A4 LYS 85 HD3 0.02 -0.09 -0.22 -0.04 1.68 1.35 1fa3A4 LYS 85 HE2 0.04 0.06 -0.15 -0.04 2.99 2.90 1fa3A4 LYS 85 HE3 0.02 -0.02 -0.12 -0.04 2.99 2.82 1fa3A4 LEU 86 H 0.03 0.17 0.13 -0.55 8.37 8.16 1fa3A4 LEU 86 HA 0.08 0.09 0.73 -0.75 4.35 4.49 1fa3A4 LEU 86 HB2 -0.17 -0.03 0.12 -0.04 1.64 1.52 1fa3A4 LEU 86 HB3 -0.10 0.02 0.14 -0.04 1.64 1.66 1fa3A4 LEU 86 HG 0.04 0.03 -0.39 -0.04 1.64 1.27 1fa3A4 LEU 86 HD13 0.16 0.02 -0.04 -0.04 0.93 1.02 1fa3A4 LEU 86 HD23 -0.20 0.02 -0.03 -0.04 0.89 0.64 1fa3A4 LEU 87 H 0.07 0.67 0.47 -0.55 8.37 9.04 1fa3A4 LEU 87 HA 0.04 0.12 0.74 -0.75 4.35 4.49 1fa3A4 LEU 87 HB2 0.04 0.06 0.17 -0.04 1.64 1.87 1fa3A4 LEU 87 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.60 1fa3A4 LEU 87 HG 0.01 -0.04 -0.03 -0.04 1.64 1.55 1fa3A4 LEU 87 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1fa3A4 LEU 87 HD23 0.03 0.03 -0.16 -0.04 0.89 0.75 1fa3A4 ARG 88 H 0.08 0.26 0.31 -0.55 8.46 8.56 1fa3A4 ARG 88 HA 0.10 0.20 0.82 -0.75 4.34 4.71 1fa3A4 ARG 88 HB2 0.06 -0.06 0.10 -0.04 1.90 1.96 1fa3A4 ARG 88 HB3 0.07 0.03 0.00 -0.04 1.80 1.86 1fa3A4 ARG 88 HG2 0.06 0.06 -0.03 -0.04 1.67 1.72 1fa3A4 ARG 88 HG3 0.05 -0.00 -0.43 -0.04 1.67 1.25 1fa3A4 ARG 88 HD2 0.05 0.00 -0.05 -0.04 3.22 3.18 1fa3A4 ARG 88 HD3 0.04 0.03 -0.06 -0.04 3.22 3.19 1fa3A4 PHE 89 H 0.21 0.24 -0.00 -0.55 8.34 8.23 1fa3A4 PHE 89 HA 0.07 0.20 0.83 -0.75 4.62 4.96 1fa3A4 PHE 89 HB2 0.02 -0.02 -0.15 -0.04 3.15 2.95 1fa3A4 PHE 89 HB3 0.07 0.01 0.11 -0.04 3.06 3.22 1fa3A4 PHE 89 HD2 0.11 -0.01 -0.08 -0.04 7.28 7.25 1fa3A4 PHE 89 HE2 -0.43 -0.01 -0.16 -0.04 7.38 6.75 1fa3A4 PHE 89 HZ -1.18 -0.02 -0.12 -0.04 7.32 5.96 1fa3A4 ASN 90 H -0.09 0.70 0.24 -0.55 8.53 8.83 1fa3A4 ASN 90 HA 0.10 0.21 0.81 -0.75 4.76 5.13 1fa3A4 ASN 90 HB2 -0.03 -0.00 0.08 -0.04 2.88 2.89 1fa3A4 ASN 90 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1fa3A4 ASN 90 HD21 0.02 0.01 -0.01 -0.04 7.03 7.02 1fa3A4 ASN 90 HD22 0.04 -0.00 -0.03 -0.04 7.74 7.71 1fa3A4 GLY 91 H 0.03 0.21 0.19 -0.55 8.43 8.31 1fa3A4 GLY 91 HA2 -0.14 0.13 0.05 -0.51 4.01 3.54 1fa3A4 GLY 91 HA3 -0.31 0.07 0.84 -0.51 4.01 4.10 1fa3A4 PRO 92 HA -1.24 0.18 0.36 -0.51 4.44 3.24 1fa3A4 PRO 92 HB2 -0.49 0.03 -0.09 -0.04 2.28 1.69 1fa3A4 PRO 92 HB3 -1.47 -0.01 -0.02 -0.04 2.02 0.48 1fa3A4 PRO 92 HG2 -0.23 0.02 0.04 -0.04 2.03 1.82 1fa3A4 PRO 92 HG3 -0.25 0.02 0.05 -0.04 2.03 1.80 1fa3A4 PRO 92 HD2 -0.10 0.10 0.21 -0.04 3.68 3.85 1fa3A4 PRO 92 HD3 -0.49 0.09 0.23 -0.04 3.65 3.44 1fa3A4 VAL 93 H -0.35 0.78 0.36 -0.55 8.24 8.48 1fa3A4 VAL 93 HA -0.13 0.18 0.93 -0.75 4.13 4.36 1fa3A4 VAL 93 HB -0.08 0.10 0.07 -0.04 2.12 2.16 1fa3A4 VAL 93 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1fa3A4 VAL 93 HG23 -0.18 -0.00 -0.08 -0.04 0.95 0.65 1fa3A4 PRO 94 HA -0.09 0.08 0.71 -0.51 4.44 4.63 1fa3A4 PRO 94 HB2 -0.05 0.15 0.06 -0.04 2.28 2.40 1fa3A4 PRO 94 HB3 -0.06 -0.03 0.10 -0.04 2.02 1.99 1fa3A4 PRO 94 HG2 -0.06 0.05 -0.04 -0.04 2.03 1.94 1fa3A4 PRO 94 HG3 -0.05 0.01 0.05 -0.04 2.03 1.99 1fa3A4 PRO 94 HD2 -0.08 0.05 0.23 -0.04 3.68 3.84 1fa3A4 PRO 94 HD3 -0.09 0.19 0.13 -0.04 3.65 3.84 1fa3A4 PRO 95 HA -0.11 0.12 0.54 -0.51 4.44 4.48 1fa3A4 PRO 95 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.17 1fa3A4 PRO 95 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 1fa3A4 PRO 95 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 1fa3A4 PRO 95 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1fa3A4 PRO 95 HD2 -0.04 0.08 0.25 -0.04 3.68 3.92 1fa3A4 PRO 95 HD3 -0.04 0.14 0.20 -0.04 3.65 3.91 1fa3A4 PRO 96 HA -0.04 0.14 0.24 -0.51 4.44 4.27 1fa3A4 PRO 96 HB2 -0.04 0.01 0.06 -0.04 2.28 2.27 1fa3A4 PRO 96 HB3 -0.05 0.04 0.05 -0.04 2.02 2.03 1fa3A4 PRO 96 HG2 -0.05 0.01 0.05 -0.04 2.03 2.01 1fa3A4 PRO 96 HG3 -0.06 0.03 0.05 -0.04 2.03 2.02 1fa3A4 PRO 96 HD2 -0.08 0.07 0.17 -0.04 3.68 3.80 1fa3A4 PRO 96 HD3 -0.10 0.18 0.16 -0.04 3.65 3.85