============================================================================= 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 2.644 -11.589 -6.370 -99.200 -91.000 TRP6 3 1.020 1.427 -9.596 -5.819 -99.200 -91.000 PHE 11 1.000 6.078 -3.029 6.680 -99.200 -91.000 PHE 18 1.000 3.162 7.018 3.002 -99.200 -91.000 TYR 29 0.840 -10.992 9.262 -3.975 -99.200 -91.000 PHE 34 1.000 -5.856 3.193 9.480 -99.200 -91.000 TYR 47 0.840 13.903 -7.457 -8.652 -99.200 -91.000 PHE 52 1.000 25.055 -6.792 -16.236 -99.200 -91.000 TYR 58 0.840 12.044 -3.834 -0.787 -99.200 -91.000 TYR 60 0.840 5.713 -2.726 1.314 -99.200 -91.000 TYR 63 0.840 -9.420 -3.586 -1.900 -99.200 -91.000 TYR 65 0.840 -14.052 -1.486 5.611 -99.200 -91.000 PHE 71 1.000 -11.763 5.431 -0.586 -99.200 -91.000 TYR 79 0.840 18.393 -1.162 0.085 -99.200 -91.000 PHE 89 1.000 -7.331 6.327 -0.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fa3A18 GLY 1 HA2 0.10 -0.09 0.20 -0.51 4.01 3.71 1fa3A18 GLY 1 HA3 0.08 -0.01 0.16 -0.51 4.01 3.73 1fa3A18 GLU 2 H 0.16 0.14 0.01 -0.55 8.60 8.36 1fa3A18 GLU 2 HA 0.12 0.14 0.76 -0.75 4.29 4.56 1fa3A18 GLU 2 HB2 0.16 -0.07 0.18 -0.04 2.09 2.32 1fa3A18 GLU 2 HB3 0.13 -0.02 0.06 -0.04 1.99 2.12 1fa3A18 GLU 2 HG2 0.08 0.07 -0.04 -0.04 2.34 2.40 1fa3A18 GLU 2 HG3 0.11 0.08 -0.42 -0.04 2.34 2.06 1fa3A18 TRP 3 H 0.21 0.27 -0.06 -0.55 7.97 7.84 1fa3A18 TRP 3 HA 0.01 0.37 0.63 -0.75 4.62 4.87 1fa3A18 TRP 3 HB2 0.02 0.07 0.22 -0.04 3.23 3.50 1fa3A18 TRP 3 HB3 0.02 -0.05 0.06 -0.04 3.23 3.22 1fa3A18 TRP 3 HD1 0.01 -0.01 -0.02 -0.04 7.22 7.16 1fa3A18 TRP 3 HE1 0.01 -0.01 -0.06 -0.04 10.20 10.11 1fa3A18 TRP 3 HE3 0.00 0.24 -0.26 -0.04 7.59 7.53 1fa3A18 TRP 3 HZ2 0.01 -0.00 -0.08 -0.04 7.44 7.33 1fa3A18 TRP 3 HZ3 0.00 -0.02 -0.30 -0.04 7.13 6.78 1fa3A18 TRP 3 HH2 0.01 0.00 -0.11 -0.04 7.19 7.05 1fa3A18 GLU 4 H -0.09 0.45 0.30 -0.55 8.60 8.70 1fa3A18 GLU 4 HA -0.45 0.07 0.47 -0.75 4.29 3.63 1fa3A18 GLU 4 HB2 -0.05 0.01 -0.26 -0.04 2.09 1.74 1fa3A18 GLU 4 HB3 -0.08 0.09 -0.04 -0.04 1.99 1.92 1fa3A18 GLU 4 HG2 -0.06 0.00 0.08 -0.04 2.34 2.32 1fa3A18 GLU 4 HG3 -0.12 -0.11 0.20 -0.04 2.34 2.27 1fa3A18 ILE 5 H -0.22 0.12 0.20 -0.55 8.25 7.81 1fa3A18 ILE 5 HA -0.16 0.22 0.85 -0.75 4.18 4.34 1fa3A18 ILE 5 HB -0.08 -0.02 0.10 -0.04 1.89 1.85 1fa3A18 ILE 5 HG12 -0.11 -0.00 0.06 -0.04 1.49 1.40 1fa3A18 ILE 5 HG13 -0.25 -0.03 0.05 -0.04 1.21 0.94 1fa3A18 ILE 5 HG23 -0.04 0.01 0.11 -0.04 0.93 0.96 1fa3A18 ILE 5 HD13 -0.13 0.00 0.09 -0.04 0.88 0.80 1fa3A18 ILE 6 H -0.01 0.68 0.38 -0.55 8.25 8.75 1fa3A18 ILE 6 HA -0.00 0.12 0.79 -0.75 4.18 4.34 1fa3A18 ILE 6 HB 0.06 -0.03 0.06 -0.04 1.89 1.93 1fa3A18 ILE 6 HG12 0.22 -0.02 -0.16 -0.04 1.49 1.49 1fa3A18 ILE 6 HG13 0.10 0.04 -0.24 -0.04 1.21 1.07 1fa3A18 ILE 6 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 1fa3A18 ILE 6 HD13 0.18 -0.01 -0.27 -0.04 0.88 0.73 1fa3A18 ASP 7 H 0.02 0.11 0.11 -0.55 8.40 8.08 1fa3A18 ASP 7 HA 0.03 0.06 0.47 -0.75 4.63 4.43 1fa3A18 ASP 7 HB2 0.02 -0.05 0.01 -0.04 2.71 2.65 1fa3A18 ASP 7 HB3 0.03 0.12 0.03 -0.04 2.70 2.84 1fa3A18 ILE 8 H 0.05 0.15 0.20 -0.55 8.25 8.10 1fa3A18 ILE 8 HA 0.10 0.05 0.76 -0.75 4.18 4.34 1fa3A18 ILE 8 HB 0.08 0.06 0.03 -0.04 1.89 2.02 1fa3A18 ILE 8 HG12 0.06 0.03 0.08 -0.04 1.49 1.62 1fa3A18 ILE 8 HG13 0.05 -0.02 0.13 -0.04 1.21 1.33 1fa3A18 ILE 8 HG23 0.09 0.01 -0.18 -0.04 0.93 0.81 1fa3A18 ILE 8 HD13 0.04 -0.00 0.10 -0.04 0.88 0.98 1fa3A18 GLY 9 H 0.10 0.21 0.21 -0.55 8.43 8.41 1fa3A18 GLY 9 HA2 0.06 0.15 0.41 -0.51 4.01 4.12 1fa3A18 GLY 9 HA3 0.07 0.11 0.25 -0.51 4.01 3.93 1fa3A18 PRO 10 HA 0.04 0.10 0.29 -0.51 4.44 4.35 1fa3A18 PRO 10 HB2 0.04 0.08 0.01 -0.04 2.28 2.37 1fa3A18 PRO 10 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 1fa3A18 PRO 10 HG2 0.06 -0.01 0.10 -0.04 2.03 2.14 1fa3A18 PRO 10 HG3 0.04 0.12 0.09 -0.04 2.03 2.23 1fa3A18 PRO 10 HD2 0.05 0.15 0.20 -0.04 3.68 4.04 1fa3A18 PRO 10 HD3 0.04 0.20 0.20 -0.04 3.65 4.05 1fa3A18 PHE 11 H 0.18 0.16 -0.16 -0.55 8.34 7.97 1fa3A18 PHE 11 HA -0.06 0.11 0.41 -0.75 4.62 4.33 1fa3A18 PHE 11 HB2 -0.04 0.05 0.05 -0.04 3.15 3.17 1fa3A18 PHE 11 HB3 -0.03 -0.03 0.02 -0.04 3.06 2.98 1fa3A18 PHE 11 HD2 -0.07 0.00 -0.13 -0.04 7.28 7.04 1fa3A18 PHE 11 HE2 -0.21 0.03 -0.11 -0.04 7.38 7.04 1fa3A18 PHE 11 HZ -0.47 0.03 -0.12 -0.04 7.32 6.72 1fa3A18 THR 12 H 0.20 0.12 -0.18 -0.55 8.28 7.87 1fa3A18 THR 12 HA -0.03 0.08 0.31 -0.75 4.39 4.00 1fa3A18 THR 12 HB 0.12 -0.09 0.14 -0.04 4.32 4.44 1fa3A18 THR 12 HG23 0.14 0.02 -0.09 -0.04 1.22 1.25 1fa3A18 GLN 13 H 0.06 0.62 -0.08 -0.55 8.47 8.52 1fa3A18 GLN 13 HA 0.15 -0.00 0.46 -0.75 4.36 4.22 1fa3A18 GLN 13 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 1fa3A18 GLN 13 HB3 0.01 0.02 -0.02 -0.04 2.02 1.99 1fa3A18 GLN 13 HG2 0.24 -0.03 0.04 -0.04 2.40 2.60 1fa3A18 GLN 13 HG3 0.12 -0.03 0.03 -0.04 2.39 2.47 1fa3A18 GLN 13 HE21 0.14 -0.00 0.01 -0.04 6.97 7.07 1fa3A18 GLN 13 HE22 0.08 0.03 -0.04 -0.04 7.69 7.73 1fa3A18 ASN 14 H -0.08 0.66 -0.14 -0.55 8.53 8.42 1fa3A18 ASN 14 HA -0.12 -0.01 0.39 -0.75 4.76 4.26 1fa3A18 ASN 14 HB2 -0.10 0.01 0.14 -0.04 2.88 2.90 1fa3A18 ASN 14 HB3 -0.23 0.15 0.25 -0.04 2.79 2.92 1fa3A18 ASN 14 HD21 -0.08 -0.01 -0.01 -0.04 7.03 6.89 1fa3A18 ASN 14 HD22 -0.10 0.01 -0.02 -0.04 7.74 7.58 1fa3A18 LEU 15 H -0.28 0.59 -0.14 -0.55 8.37 8.00 1fa3A18 LEU 15 HA -0.08 -0.01 0.36 -0.75 4.35 3.87 1fa3A18 LEU 15 HB2 -0.21 0.10 0.12 -0.04 1.64 1.62 1fa3A18 LEU 15 HB3 -0.06 -0.02 -0.06 -0.04 1.64 1.45 1fa3A18 LEU 15 HG -0.77 0.02 -0.00 -0.04 1.64 0.85 1fa3A18 LEU 15 HD13 -0.92 -0.01 -0.13 -0.04 0.93 -0.17 1fa3A18 LEU 15 HD23 -0.37 -0.01 -0.07 -0.04 0.89 0.41 1fa3A18 GLY 16 H 0.02 0.59 -0.24 -0.55 8.43 8.26 1fa3A18 GLY 16 HA2 0.20 -0.01 0.36 -0.51 4.01 4.04 1fa3A18 GLY 16 HA3 0.29 0.03 0.29 -0.51 4.01 4.12 1fa3A18 LYS 17 H -0.23 0.79 0.01 -0.55 8.42 8.45 1fa3A18 LYS 17 HA -0.40 -0.02 0.41 -0.75 4.32 3.56 1fa3A18 LYS 17 HB2 -0.23 0.12 0.15 -0.04 1.87 1.88 1fa3A18 LYS 17 HB3 -0.21 -0.02 -0.06 -0.04 1.79 1.46 1fa3A18 LYS 17 HG2 -0.33 -0.01 -0.03 -0.04 1.46 1.05 1fa3A18 LYS 17 HG3 -0.75 -0.03 0.00 -0.04 1.46 0.65 1fa3A18 LYS 17 HD2 -1.32 -0.04 -0.03 -0.04 1.69 0.27 1fa3A18 LYS 17 HD3 -0.37 -0.02 -0.29 -0.04 1.68 0.97 1fa3A18 LYS 17 HE2 -0.64 0.04 -0.08 -0.04 2.99 2.26 1fa3A18 LYS 17 HE3 -0.24 -0.06 -0.07 -0.04 2.99 2.58 1fa3A18 PHE 18 H 0.03 0.71 -0.15 -0.55 8.34 8.39 1fa3A18 PHE 18 HA -0.09 -0.00 0.43 -0.75 4.62 4.20 1fa3A18 PHE 18 HB2 -0.10 -0.02 0.07 -0.04 3.15 3.06 1fa3A18 PHE 18 HB3 -0.11 0.15 0.19 -0.04 3.06 3.25 1fa3A18 PHE 18 HD2 -0.05 0.10 -0.02 -0.04 7.28 7.27 1fa3A18 PHE 18 HE2 -0.01 0.04 -0.17 -0.04 7.38 7.20 1fa3A18 PHE 18 HZ -0.00 -0.16 0.01 -0.04 7.32 7.13 1fa3A18 ALA 19 H 0.07 0.70 -0.12 -0.55 8.40 8.51 1fa3A18 ALA 19 HA -0.31 -0.05 0.39 -0.75 4.34 3.62 1fa3A18 ALA 19 HB3 0.15 0.03 0.09 -0.04 1.41 1.64 1fa3A18 VAL 20 H -0.04 0.67 -0.09 -0.55 8.24 8.23 1fa3A18 VAL 20 HA -0.29 -0.00 0.38 -0.75 4.13 3.46 1fa3A18 VAL 20 HB 0.05 0.08 0.13 -0.04 2.12 2.34 1fa3A18 VAL 20 HG13 0.00 -0.05 -0.09 -0.04 0.97 0.80 1fa3A18 VAL 20 HG23 0.23 0.00 -0.06 -0.04 0.95 1.09 1fa3A18 ASP 21 H -0.20 0.67 -0.18 -0.55 8.40 8.14 1fa3A18 ASP 21 HA -0.14 0.02 0.43 -0.75 4.63 4.19 1fa3A18 ASP 21 HB2 -0.13 -0.00 0.08 -0.04 2.71 2.61 1fa3A18 ASP 21 HB3 -0.25 0.07 0.22 -0.04 2.70 2.70 1fa3A18 GLU 22 H -0.44 0.71 -0.03 -0.55 8.60 8.29 1fa3A18 GLU 22 HA -0.22 0.01 0.44 -0.75 4.29 3.77 1fa3A18 GLU 22 HB2 -0.67 0.01 0.15 -0.04 2.09 1.54 1fa3A18 GLU 22 HB3 -0.41 0.10 0.19 -0.04 1.99 1.82 1fa3A18 GLU 22 HG2 -0.13 0.01 -0.03 -0.04 2.34 2.14 1fa3A18 GLU 22 HG3 -0.14 -0.01 0.05 -0.04 2.34 2.20 1fa3A18 GLU 23 H -0.34 0.67 -0.09 -0.55 8.60 8.29 1fa3A18 GLU 23 HA -0.26 -0.05 0.39 -0.75 4.29 3.62 1fa3A18 GLU 23 HB2 -0.77 0.09 0.10 -0.04 2.09 1.47 1fa3A18 GLU 23 HB3 -0.58 0.12 0.13 -0.04 1.99 1.61 1fa3A18 GLU 23 HG2 -0.60 -0.04 0.02 -0.04 2.34 1.68 1fa3A18 GLU 23 HG3 -1.97 0.00 -0.07 -0.04 2.34 0.26 1fa3A18 ASN 24 H -0.22 0.67 -0.15 -0.55 8.53 8.28 1fa3A18 ASN 24 HA -0.11 0.10 0.47 -0.75 4.76 4.47 1fa3A18 ASN 24 HB2 -0.12 0.11 0.25 -0.04 2.88 3.08 1fa3A18 ASN 24 HB3 -0.08 -0.05 -0.05 -0.04 2.79 2.58 1fa3A18 ASN 24 HD21 -0.15 0.44 0.14 -0.04 7.03 7.42 1fa3A18 ASN 24 HD22 -0.07 0.47 0.09 -0.04 7.74 8.19 1fa3A18 LYS 25 H -0.13 0.61 -0.11 -0.55 8.42 8.24 1fa3A18 LYS 25 HA -0.06 -0.02 0.32 -0.75 4.32 3.81 1fa3A18 LYS 25 HB2 -0.09 0.04 0.12 -0.04 1.87 1.90 1fa3A18 LYS 25 HB3 -0.09 0.03 0.16 -0.04 1.79 1.84 1fa3A18 LYS 25 HG2 -0.05 0.00 -0.06 -0.04 1.46 1.31 1fa3A18 LYS 25 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.41 1fa3A18 LYS 25 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.56 1fa3A18 LYS 25 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.55 1fa3A18 LYS 25 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1fa3A18 LYS 25 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 1fa3A18 ILE 26 H -0.10 0.52 -0.16 -0.55 8.25 7.97 1fa3A18 ILE 26 HA -0.04 0.04 0.65 -0.75 4.18 4.08 1fa3A18 ILE 26 HB -0.07 -0.01 0.19 -0.04 1.89 1.97 1fa3A18 ILE 26 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.40 1fa3A18 ILE 26 HG13 -0.07 0.13 0.06 -0.04 1.21 1.29 1fa3A18 ILE 26 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1fa3A18 ILE 26 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 1fa3A18 GLY 27 H -0.07 0.71 0.11 -0.55 8.43 8.63 1fa3A18 GLY 27 HA2 -0.04 0.22 0.28 -0.51 4.01 3.96 1fa3A18 GLY 27 HA3 -0.03 0.09 0.45 -0.51 4.01 4.02 1fa3A18 GLN 28 H -0.03 0.14 -0.01 -0.55 8.47 8.02 1fa3A18 GLN 28 HA -0.06 0.08 0.33 -0.75 4.36 3.95 1fa3A18 GLN 28 HB2 0.05 -0.03 0.13 -0.04 2.15 2.25 1fa3A18 GLN 28 HB3 -0.09 0.03 0.01 -0.04 2.02 1.93 1fa3A18 GLN 28 HG2 -0.04 0.01 0.04 -0.04 2.40 2.37 1fa3A18 GLN 28 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.33 1fa3A18 GLN 28 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1fa3A18 GLN 28 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 1fa3A18 TYR 29 H 0.11 0.12 -0.27 -0.55 8.29 7.70 1fa3A18 TYR 29 HA 0.05 0.18 0.71 -0.75 4.56 4.75 1fa3A18 TYR 29 HB2 -0.10 -0.04 -0.03 -0.04 3.06 2.86 1fa3A18 TYR 29 HB3 0.07 -0.01 0.08 -0.04 2.98 3.09 1fa3A18 TYR 29 HD2 0.20 -0.05 -0.07 -0.04 7.15 7.19 1fa3A18 TYR 29 HE2 0.27 0.09 0.02 -0.04 6.85 7.19 1fa3A18 GLY 30 H 0.03 0.56 -0.53 -0.55 8.43 7.93 1fa3A18 GLY 30 HA2 0.01 0.12 0.28 -0.51 4.01 3.90 1fa3A18 GLY 30 HA3 0.04 -0.01 0.40 -0.51 4.01 3.93 1fa3A18 ARG 31 H 0.01 0.14 0.04 -0.55 8.46 8.10 1fa3A18 ARG 31 HA -0.04 0.17 0.67 -0.75 4.34 4.38 1fa3A18 ARG 31 HB2 0.00 -0.04 0.17 -0.04 1.90 1.99 1fa3A18 ARG 31 HB3 -0.01 0.01 0.08 -0.04 1.80 1.83 1fa3A18 ARG 31 HG2 -0.02 0.10 -0.07 -0.04 1.67 1.64 1fa3A18 ARG 31 HG3 -0.01 -0.06 -0.24 -0.04 1.67 1.31 1fa3A18 ARG 31 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 1fa3A18 ARG 31 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1fa3A18 LEU 32 H -0.06 0.25 -0.13 -0.55 8.37 7.87 1fa3A18 LEU 32 HA 0.03 0.05 0.32 -0.75 4.35 4.00 1fa3A18 LEU 32 HB2 -0.12 -0.03 -0.06 -0.04 1.64 1.39 1fa3A18 LEU 32 HB3 0.00 -0.05 -0.20 -0.04 1.64 1.35 1fa3A18 LEU 32 HG -0.06 0.14 -0.24 -0.04 1.64 1.43 1fa3A18 LEU 32 HD13 -0.45 -0.02 -0.13 -0.04 0.93 0.29 1fa3A18 LEU 32 HD23 0.12 0.01 -0.11 -0.04 0.89 0.86 1fa3A18 THR 33 H 0.05 0.14 0.08 -0.55 8.28 8.01 1fa3A18 THR 33 HA 0.06 0.14 0.59 -0.75 4.39 4.43 1fa3A18 THR 33 HB 0.05 -0.13 0.21 -0.04 4.32 4.41 1fa3A18 THR 33 HG23 0.05 0.05 -0.03 -0.04 1.22 1.26 1fa3A18 PHE 34 H 0.18 0.23 0.13 -0.55 8.34 8.33 1fa3A18 PHE 34 HA 0.06 0.01 0.48 -0.75 4.62 4.41 1fa3A18 PHE 34 HB2 0.01 0.03 0.05 -0.04 3.15 3.19 1fa3A18 PHE 34 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 1fa3A18 PHE 34 HD2 0.04 0.05 -0.34 -0.04 7.28 6.99 1fa3A18 PHE 34 HE2 0.05 0.01 -0.19 -0.04 7.38 7.21 1fa3A18 PHE 34 HZ 0.05 -0.10 -0.05 -0.04 7.32 7.17 1fa3A18 ASN 35 H -0.50 0.52 0.44 -0.55 8.53 8.44 1fa3A18 ASN 35 HA -0.08 0.15 0.86 -0.75 4.76 4.94 1fa3A18 ASN 35 HB2 -0.08 -0.17 -0.03 -0.04 2.88 2.56 1fa3A18 ASN 35 HB3 -0.16 0.00 0.11 -0.04 2.79 2.71 1fa3A18 ASN 35 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 1fa3A18 ASN 35 HD22 -0.07 0.01 -0.01 -0.04 7.74 7.64 1fa3A18 LYS 36 H -0.53 0.50 0.38 -0.55 8.42 8.21 1fa3A18 LYS 36 HA -0.36 0.06 0.45 -0.75 4.32 3.72 1fa3A18 LYS 36 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 1fa3A18 LYS 36 HB3 -0.04 0.18 0.02 -0.04 1.79 1.90 1fa3A18 LYS 36 HG2 -0.11 -0.08 -0.19 -0.04 1.46 1.04 1fa3A18 LYS 36 HG3 0.02 -0.01 -0.24 -0.04 1.46 1.18 1fa3A18 LYS 36 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.51 1fa3A18 LYS 36 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 1fa3A18 LYS 36 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1fa3A18 LYS 36 HE3 -0.02 0.06 -0.07 -0.04 2.99 2.91 1fa3A18 VAL 37 H 0.11 0.18 0.19 -0.55 8.24 8.17 1fa3A18 VAL 37 HA 0.08 0.17 1.05 -0.75 4.13 4.67 1fa3A18 VAL 37 HB 0.27 -0.03 -0.00 -0.04 2.12 2.31 1fa3A18 VAL 37 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.97 1fa3A18 VAL 37 HG23 0.14 0.05 -0.16 -0.04 0.95 0.94 1fa3A18 ILE 38 H 0.10 0.70 0.33 -0.55 8.25 8.83 1fa3A18 ILE 38 HA 0.08 0.05 0.71 -0.75 4.18 4.26 1fa3A18 ILE 38 HB 0.07 -0.05 0.13 -0.04 1.89 2.00 1fa3A18 ILE 38 HG12 0.19 -0.02 -0.09 -0.04 1.49 1.53 1fa3A18 ILE 38 HG13 0.13 -0.05 -0.09 -0.04 1.21 1.15 1fa3A18 ILE 38 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.77 1fa3A18 ILE 38 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 1fa3A18 ARG 39 H 0.05 0.07 0.15 -0.55 8.46 8.18 1fa3A18 ARG 39 HA 0.06 -0.03 0.31 -0.75 4.34 3.93 1fa3A18 ARG 39 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 1fa3A18 ARG 39 HB3 0.03 -0.00 0.14 -0.04 1.80 1.93 1fa3A18 ARG 39 HG2 0.02 0.03 0.05 -0.04 1.67 1.73 1fa3A18 ARG 39 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1fa3A18 ARG 39 HD2 0.02 0.03 0.06 -0.04 3.22 3.29 1fa3A18 ARG 39 HD3 0.04 -0.05 0.14 -0.04 3.22 3.30 1fa3A18 PRO 40 HA 0.03 -0.01 0.42 -0.51 4.44 4.37 1fa3A18 PRO 40 HB2 0.02 0.03 -0.06 -0.04 2.28 2.23 1fa3A18 PRO 40 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1fa3A18 PRO 40 HG2 0.21 0.01 0.11 -0.04 2.03 2.33 1fa3A18 PRO 40 HG3 0.12 0.04 0.07 -0.04 2.03 2.23 1fa3A18 PRO 40 HD2 0.19 0.14 0.43 -0.04 3.68 4.40 1fa3A18 PRO 40 HD3 0.05 0.07 0.13 -0.04 3.65 3.86 1fa3A18 CYS 41 H 0.02 0.19 0.21 -0.55 8.50 8.37 1fa3A18 CYS 41 HA 0.07 0.25 1.03 -0.75 4.58 5.17 1fa3A18 CYS 41 HB2 0.07 0.11 0.11 -0.04 2.97 3.21 1fa3A18 CYS 41 HB3 0.11 0.00 -0.05 -0.04 2.97 2.99 1fa3A18 MET 42 H 0.08 0.81 0.38 -0.55 8.47 9.20 1fa3A18 MET 42 HA -0.09 0.21 1.02 -0.75 4.52 4.90 1fa3A18 MET 42 HB2 -0.13 -0.05 -0.21 -0.04 2.15 1.72 1fa3A18 MET 42 HB3 -0.02 -0.00 -0.05 -0.04 2.03 1.92 1fa3A18 MET 42 HG2 -1.19 0.04 -0.17 -0.04 2.63 1.27 1fa3A18 MET 42 HG3 -0.49 -0.04 -0.35 -0.04 2.56 1.64 1fa3A18 MET 42 HE3 -0.16 -0.00 -0.11 -0.04 2.10 1.78 1fa3A18 LYS 43 H 0.04 0.46 0.33 -0.55 8.42 8.69 1fa3A18 LYS 43 HA 0.04 0.21 1.13 -0.75 4.32 4.95 1fa3A18 LYS 43 HB2 -0.41 0.10 0.09 -0.04 1.87 1.61 1fa3A18 LYS 43 HB3 0.19 -0.07 -0.03 -0.04 1.79 1.84 1fa3A18 LYS 43 HG2 0.07 0.02 0.05 -0.04 1.46 1.56 1fa3A18 LYS 43 HG3 0.06 0.00 -0.28 -0.04 1.46 1.20 1fa3A18 LYS 43 HD2 0.21 -0.03 -0.08 -0.04 1.69 1.75 1fa3A18 LYS 43 HD3 0.04 -0.00 -0.08 -0.04 1.68 1.59 1fa3A18 LYS 43 HE2 -0.02 -0.00 -0.14 -0.04 2.99 2.79 1fa3A18 LYS 43 HE3 -0.12 0.04 -0.13 -0.04 2.99 2.74 1fa3A18 LYS 44 H 0.01 0.67 0.36 -0.55 8.42 8.91 1fa3A18 LYS 44 HA 0.26 0.32 0.96 -0.75 4.32 5.10 1fa3A18 LYS 44 HB2 0.06 -0.04 -0.06 -0.04 1.87 1.79 1fa3A18 LYS 44 HB3 -0.05 -0.06 0.05 -0.04 1.79 1.69 1fa3A18 LYS 44 HG2 -0.07 0.16 0.00 -0.04 1.46 1.52 1fa3A18 LYS 44 HG3 0.02 0.12 0.27 -0.04 1.46 1.82 1fa3A18 LYS 44 HD2 -1.26 -0.03 0.01 -0.04 1.69 0.37 1fa3A18 LYS 44 HD3 -0.54 -0.04 -0.02 -0.04 1.68 1.05 1fa3A18 LYS 44 HE2 -0.29 -0.00 0.02 -0.04 2.99 2.68 1fa3A18 LYS 44 HE3 -0.54 -0.03 -0.00 -0.04 2.99 2.38 1fa3A18 THR 45 H 0.14 0.45 0.32 -0.55 8.28 8.63 1fa3A18 THR 45 HA 0.05 0.05 0.85 -0.75 4.39 4.58 1fa3A18 THR 45 HB 0.14 -0.01 0.18 -0.04 4.32 4.59 1fa3A18 THR 45 HG23 -0.47 0.02 -0.01 -0.04 1.22 0.72 1fa3A18 ILE 46 H -0.31 0.72 0.40 -0.55 8.25 8.51 1fa3A18 ILE 46 HA 0.01 0.13 0.85 -0.75 4.18 4.42 1fa3A18 ILE 46 HB -0.11 -0.05 -0.22 -0.04 1.89 1.46 1fa3A18 ILE 46 HG12 -0.03 -0.00 -0.11 -0.04 1.49 1.31 1fa3A18 ILE 46 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 1fa3A18 ILE 46 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.64 1fa3A18 ILE 46 HD13 -0.03 0.05 -0.23 -0.04 0.88 0.63 1fa3A18 TYR 47 H 0.17 0.20 0.19 -0.55 8.29 8.30 1fa3A18 TYR 47 HA -0.08 0.05 1.01 -0.75 4.56 4.78 1fa3A18 TYR 47 HB2 -0.05 -0.01 0.05 -0.04 3.06 3.01 1fa3A18 TYR 47 HB3 -0.04 0.10 0.11 -0.04 2.98 3.10 1fa3A18 TYR 47 HD2 -0.05 0.02 -0.19 -0.04 7.15 6.90 1fa3A18 TYR 47 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 1fa3A18 GLU 48 H 0.10 0.76 0.38 -0.55 8.60 9.30 1fa3A18 GLU 48 HA 0.03 0.14 0.70 -0.75 4.29 4.41 1fa3A18 GLU 48 HB2 0.01 0.05 -0.08 -0.04 2.09 2.03 1fa3A18 GLU 48 HB3 0.02 -0.01 -0.17 -0.04 1.99 1.79 1fa3A18 GLU 48 HG2 -0.00 0.09 -0.03 -0.04 2.34 2.36 1fa3A18 GLU 48 HG3 0.00 0.05 -0.03 -0.04 2.34 2.33 1fa3A18 ASN 49 H 0.01 0.06 0.12 -0.55 8.53 8.18 1fa3A18 ASN 49 HA -0.00 0.22 0.59 -0.75 4.76 4.81 1fa3A18 ASN 49 HB2 -0.01 0.03 -0.05 -0.04 2.88 2.80 1fa3A18 ASN 49 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.78 1fa3A18 ASN 49 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1fa3A18 ASN 49 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.65 1fa3A18 GLU 50 H 0.01 -0.04 0.06 -0.55 8.60 8.09 1fa3A18 GLU 50 HA 0.00 0.13 0.36 -0.75 4.29 4.03 1fa3A18 GLU 50 HB2 0.00 -0.00 0.12 -0.04 2.09 2.17 1fa3A18 GLU 50 HB3 0.01 -0.01 0.19 -0.04 1.99 2.14 1fa3A18 GLU 50 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1fa3A18 GLU 50 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 1fa3A18 GLY 51 H 0.02 0.61 0.18 -0.55 8.43 8.69 1fa3A18 GLY 51 HA2 0.07 0.04 0.30 -0.51 4.01 3.91 1fa3A18 GLY 51 HA3 0.07 0.03 0.38 -0.51 4.01 3.99 1fa3A18 PHE 52 H 0.12 0.08 -0.19 -0.55 8.34 7.79 1fa3A18 PHE 52 HA -0.00 0.09 0.43 -0.75 4.62 4.39 1fa3A18 PHE 52 HB2 0.00 0.07 -0.22 -0.04 3.15 2.96 1fa3A18 PHE 52 HB3 0.00 0.01 0.06 -0.04 3.06 3.08 1fa3A18 PHE 52 HD2 -0.00 0.07 0.02 -0.04 7.28 7.33 1fa3A18 PHE 52 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.34 1fa3A18 PHE 52 HZ -0.00 -0.02 0.02 -0.04 7.32 7.28 1fa3A18 ARG 53 H 0.20 0.19 0.01 -0.55 8.46 8.31 1fa3A18 ARG 53 HA 0.09 0.17 0.53 -0.75 4.34 4.37 1fa3A18 ARG 53 HB2 0.07 0.17 0.20 -0.04 1.90 2.30 1fa3A18 ARG 53 HB3 0.20 -0.05 -0.08 -0.04 1.80 1.83 1fa3A18 ARG 53 HG2 0.12 -0.04 -0.22 -0.04 1.67 1.49 1fa3A18 ARG 53 HG3 0.09 -0.01 -0.02 -0.04 1.67 1.70 1fa3A18 ARG 53 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.22 1fa3A18 ARG 53 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 1fa3A18 GLU 54 H 0.14 0.48 0.27 -0.55 8.60 8.94 1fa3A18 GLU 54 HA 0.07 0.10 0.30 -0.75 4.29 4.01 1fa3A18 GLU 54 HB2 0.04 -0.03 -0.25 -0.04 2.09 1.81 1fa3A18 GLU 54 HB3 -0.01 0.05 -0.12 -0.04 1.99 1.87 1fa3A18 GLU 54 HG2 -0.07 -0.10 0.18 -0.04 2.34 2.31 1fa3A18 GLU 54 HG3 0.00 0.09 0.20 -0.04 2.34 2.59 1fa3A18 ILE 55 H -0.15 0.18 0.16 -0.55 8.25 7.89 1fa3A18 ILE 55 HA -0.63 0.08 0.78 -0.75 4.18 3.66 1fa3A18 ILE 55 HB -0.36 0.00 0.15 -0.04 1.89 1.64 1fa3A18 ILE 55 HG12 -1.20 0.03 -0.02 -0.04 1.49 0.26 1fa3A18 ILE 55 HG13 -0.38 -0.07 0.01 -0.04 1.21 0.73 1fa3A18 ILE 55 HG23 -0.56 0.03 -0.03 -0.04 0.93 0.32 1fa3A18 ILE 55 HD13 -0.14 0.02 -0.00 -0.04 0.88 0.72 1fa3A18 LYS 56 H -0.29 0.62 0.50 -0.55 8.42 8.71 1fa3A18 LYS 56 HA -0.08 0.12 0.82 -0.75 4.32 4.43 1fa3A18 LYS 56 HB2 -0.05 -0.03 -0.19 -0.04 1.87 1.56 1fa3A18 LYS 56 HB3 -0.09 0.06 -0.12 -0.04 1.79 1.59 1fa3A18 LYS 56 HG2 -0.01 -0.11 0.06 -0.04 1.46 1.36 1fa3A18 LYS 56 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1fa3A18 LYS 56 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.58 1fa3A18 LYS 56 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.52 1fa3A18 LYS 56 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1fa3A18 LYS 56 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.88 1fa3A18 GLY 57 H -0.39 0.59 0.38 -0.55 8.43 8.47 1fa3A18 GLY 57 HA2 -0.37 0.00 0.60 -0.51 4.01 3.73 1fa3A18 GLY 57 HA3 -0.16 0.12 0.54 -0.51 4.01 4.00 1fa3A18 TYR 58 H 0.00 0.72 0.47 -0.55 8.29 8.93 1fa3A18 TYR 58 HA -0.08 0.05 1.01 -0.75 4.56 4.79 1fa3A18 TYR 58 HB2 0.06 -0.02 -0.06 -0.04 3.06 3.00 1fa3A18 TYR 58 HB3 -0.22 0.08 0.05 -0.04 2.98 2.84 1fa3A18 TYR 58 HD2 0.07 0.02 -0.07 -0.04 7.15 7.13 1fa3A18 TYR 58 HE2 0.09 0.01 -0.09 -0.04 6.85 6.82 1fa3A18 GLU 59 H -0.09 0.79 0.45 -0.55 8.60 9.20 1fa3A18 GLU 59 HA 0.08 0.27 1.04 -0.75 4.29 4.91 1fa3A18 GLU 59 HB2 -0.02 0.01 0.09 -0.04 2.09 2.14 1fa3A18 GLU 59 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 1fa3A18 GLU 59 HG2 0.05 0.07 0.03 -0.04 2.34 2.44 1fa3A18 GLU 59 HG3 0.01 -0.08 -0.24 -0.04 2.34 1.98 1fa3A18 TYR 60 H 0.20 0.76 0.38 -0.55 8.29 9.08 1fa3A18 TYR 60 HA 0.17 0.18 1.00 -0.75 4.56 5.15 1fa3A18 TYR 60 HB2 0.08 -0.03 0.09 -0.04 3.06 3.16 1fa3A18 TYR 60 HB3 0.12 0.01 -0.03 -0.04 2.98 3.03 1fa3A18 TYR 60 HD2 0.16 0.04 -0.23 -0.04 7.15 7.08 1fa3A18 TYR 60 HE2 0.22 -0.00 -0.20 -0.04 6.85 6.83 1fa3A18 GLN 61 H 0.20 0.83 0.42 -0.55 8.47 9.37 1fa3A18 GLN 61 HA 0.10 0.30 1.19 -0.75 4.36 5.19 1fa3A18 GLN 61 HB2 0.12 -0.07 -0.02 -0.04 2.15 2.15 1fa3A18 GLN 61 HB3 0.16 -0.02 0.12 -0.04 2.02 2.23 1fa3A18 GLN 61 HG2 -0.04 0.04 -0.09 -0.04 2.40 2.26 1fa3A18 GLN 61 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 1fa3A18 GLN 61 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.88 1fa3A18 GLN 61 HE22 0.03 -0.00 -0.07 -0.04 7.69 7.60 1fa3A18 LEU 62 H 0.02 0.76 0.43 -0.55 8.37 9.03 1fa3A18 LEU 62 HA 0.03 0.27 0.85 -0.75 4.35 4.75 1fa3A18 LEU 62 HB2 0.10 0.06 0.06 -0.04 1.64 1.82 1fa3A18 LEU 62 HB3 0.11 -0.04 0.04 -0.04 1.64 1.70 1fa3A18 LEU 62 HG 0.12 -0.03 -0.14 -0.04 1.64 1.55 1fa3A18 LEU 62 HD13 0.16 0.03 -0.33 -0.04 0.93 0.74 1fa3A18 LEU 62 HD23 0.12 0.02 -0.13 -0.04 0.89 0.85 1fa3A18 TYR 63 H 0.13 0.40 0.21 -0.55 8.29 8.48 1fa3A18 TYR 63 HA -0.03 0.22 1.00 -0.75 4.56 4.99 1fa3A18 TYR 63 HB2 -0.04 0.13 0.05 -0.04 3.06 3.17 1fa3A18 TYR 63 HB3 -0.11 -0.04 -0.05 -0.04 2.98 2.73 1fa3A18 TYR 63 HD2 -0.08 0.05 -0.21 -0.04 7.15 6.87 1fa3A18 TYR 63 HE2 -0.08 -0.02 -0.11 -0.04 6.85 6.60 1fa3A18 VAL 64 H 0.11 0.76 0.42 -0.55 8.24 8.98 1fa3A18 VAL 64 HA 0.09 0.05 1.03 -0.75 4.13 4.55 1fa3A18 VAL 64 HB 0.19 -0.05 -0.00 -0.04 2.12 2.22 1fa3A18 VAL 64 HG13 0.23 0.03 0.03 -0.04 0.97 1.22 1fa3A18 VAL 64 HG23 0.16 0.00 -0.19 -0.04 0.95 0.88 1fa3A18 TYR 65 H 0.05 0.72 0.44 -0.55 8.29 8.95 1fa3A18 TYR 65 HA 0.03 0.27 0.80 -0.75 4.56 4.90 1fa3A18 TYR 65 HB2 -0.10 0.09 0.17 -0.04 3.06 3.18 1fa3A18 TYR 65 HB3 -0.09 -0.12 -0.00 -0.04 2.98 2.72 1fa3A18 TYR 65 HD2 -0.03 -0.03 -0.28 -0.04 7.15 6.77 1fa3A18 TYR 65 HE2 -0.05 0.10 -0.20 -0.04 6.85 6.66 1fa3A18 ALA 66 H 0.28 0.92 0.25 -0.55 8.40 9.31 1fa3A18 ALA 66 HA 0.04 0.09 0.78 -0.75 4.34 4.51 1fa3A18 ALA 66 HB3 0.14 0.00 -0.23 -0.04 1.41 1.28 1fa3A18 SER 67 H 0.06 0.71 0.19 -0.55 8.46 8.87 1fa3A18 SER 67 HA 0.05 0.06 0.35 -0.75 4.49 4.19 1fa3A18 SER 67 HB2 0.09 -0.20 -0.06 -0.04 3.95 3.74 1fa3A18 SER 67 HB3 0.14 0.14 0.09 -0.04 3.93 4.25 1fa3A18 ASP 68 H 0.04 0.03 -0.32 -0.55 8.40 7.61 1fa3A18 ASP 68 HA -0.06 -0.05 0.14 -0.75 4.63 3.91 1fa3A18 ASP 68 HB2 -0.06 -0.06 -0.07 -0.04 2.71 2.48 1fa3A18 ASP 68 HB3 0.01 0.16 0.00 -0.04 2.70 2.84 1fa3A18 LYS 69 H 0.25 0.45 -0.47 -0.55 8.42 8.09 1fa3A18 LYS 69 HA 0.07 0.12 0.79 -0.75 4.32 4.55 1fa3A18 LYS 69 HB2 0.31 0.11 0.08 -0.04 1.87 2.33 1fa3A18 LYS 69 HB3 -0.16 -0.04 0.01 -0.04 1.79 1.55 1fa3A18 LYS 69 HG2 0.11 0.18 -0.20 -0.04 1.46 1.52 1fa3A18 LYS 69 HG3 0.12 -0.04 -0.02 -0.04 1.46 1.48 1fa3A18 LYS 69 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.57 1fa3A18 LYS 69 HD3 0.03 0.14 0.04 -0.04 1.68 1.85 1fa3A18 LYS 69 HE2 0.05 0.02 -0.02 -0.04 2.99 2.99 1fa3A18 LYS 69 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1fa3A18 LEU 70 H -0.22 0.27 0.17 -0.55 8.37 8.04 1fa3A18 LEU 70 HA -0.31 0.16 0.76 -0.75 4.35 4.21 1fa3A18 LEU 70 HB2 -0.83 -0.04 0.03 -0.04 1.64 0.77 1fa3A18 LEU 70 HB3 -0.43 0.18 0.13 -0.04 1.64 1.48 1fa3A18 LEU 70 HG -0.21 0.01 -0.17 -0.04 1.64 1.22 1fa3A18 LEU 70 HD13 -0.84 -0.00 -0.26 -0.04 0.93 -0.21 1fa3A18 LEU 70 HD23 -0.74 0.00 -0.12 -0.04 0.89 -0.01 1fa3A18 PHE 71 H 0.11 0.74 0.40 -0.55 8.34 9.03 1fa3A18 PHE 71 HA -0.24 0.15 0.95 -0.75 4.62 4.72 1fa3A18 PHE 71 HB2 -0.32 0.01 0.06 -0.04 3.15 2.85 1fa3A18 PHE 71 HB3 -1.35 -0.00 -0.13 -0.04 3.06 1.54 1fa3A18 PHE 71 HD2 -0.46 0.08 -0.45 -0.04 7.28 6.41 1fa3A18 PHE 71 HE2 -0.51 0.09 -0.31 -0.04 7.38 6.61 1fa3A18 PHE 71 HZ -0.04 0.04 -0.12 -0.04 7.32 7.15 1fa3A18 ARG 72 H -0.14 0.76 0.34 -0.55 8.46 8.86 1fa3A18 ARG 72 HA -0.51 0.16 0.83 -0.75 4.34 4.07 1fa3A18 ARG 72 HB2 -0.43 0.01 0.06 -0.04 1.90 1.50 1fa3A18 ARG 72 HB3 -0.19 -0.05 0.19 -0.04 1.80 1.71 1fa3A18 ARG 72 HG2 -0.27 -0.02 -0.07 -0.04 1.67 1.27 1fa3A18 ARG 72 HG3 -0.22 -0.02 -0.23 -0.04 1.67 1.16 1fa3A18 ARG 72 HD2 -0.56 0.14 -0.15 -0.04 3.22 2.61 1fa3A18 ARG 72 HD3 -1.90 -0.01 -0.11 -0.04 3.22 1.17 1fa3A18 ALA 73 H -0.11 0.74 0.49 -0.55 8.40 8.98 1fa3A18 ALA 73 HA 0.08 0.19 1.03 -0.75 4.34 4.88 1fa3A18 ALA 73 HB3 0.20 -0.01 0.08 -0.04 1.41 1.64 1fa3A18 ASP 74 H 0.12 0.78 0.46 -0.55 8.40 9.21 1fa3A18 ASP 74 HA 0.11 0.27 1.09 -0.75 4.63 5.35 1fa3A18 ASP 74 HB2 0.04 0.02 -0.00 -0.04 2.71 2.72 1fa3A18 ASP 74 HB3 0.07 -0.12 0.23 -0.04 2.70 2.84 1fa3A18 ILE 75 H 0.18 0.78 0.46 -0.55 8.25 9.12 1fa3A18 ILE 75 HA 0.20 0.08 1.09 -0.75 4.18 4.79 1fa3A18 ILE 75 HB 0.21 -0.02 0.09 -0.04 1.89 2.13 1fa3A18 ILE 75 HG12 0.36 0.03 -0.07 -0.04 1.49 1.78 1fa3A18 ILE 75 HG13 0.27 0.01 -0.24 -0.04 1.21 1.21 1fa3A18 ILE 75 HG23 0.05 0.03 -0.09 -0.04 0.93 0.88 1fa3A18 ILE 75 HD13 0.18 -0.00 -0.23 -0.04 0.88 0.79 1fa3A18 SER 76 H 0.13 0.80 0.40 -0.55 8.46 9.24 1fa3A18 SER 76 HA 0.14 0.21 1.08 -0.75 4.49 5.16 1fa3A18 SER 76 HB2 0.08 0.02 0.02 -0.04 3.95 4.03 1fa3A18 SER 76 HB3 0.06 -0.00 -0.08 -0.04 3.93 3.86 1fa3A18 GLU 77 H 0.16 0.65 0.32 -0.55 8.60 9.18 1fa3A18 GLU 77 HA 0.05 0.32 0.67 -0.75 4.29 4.58 1fa3A18 GLU 77 HB2 0.27 0.01 -0.27 -0.04 2.09 2.06 1fa3A18 GLU 77 HB3 0.49 -0.10 0.04 -0.04 1.99 2.38 1fa3A18 GLU 77 HG2 0.02 0.05 -0.23 -0.04 2.34 2.14 1fa3A18 GLU 77 HG3 0.17 -0.03 -0.16 -0.04 2.34 2.27 1fa3A18 ASP 78 H 0.05 0.73 0.18 -0.55 8.40 8.81 1fa3A18 ASP 78 HA 0.03 0.13 0.79 -0.75 4.63 4.83 1fa3A18 ASP 78 HB2 0.03 0.09 0.05 -0.04 2.71 2.83 1fa3A18 ASP 78 HB3 0.02 -0.10 0.18 -0.04 2.70 2.77 1fa3A18 TYR 79 H 0.11 0.69 0.50 -0.55 8.29 9.04 1fa3A18 TYR 79 HA 0.09 0.03 0.24 -0.75 4.56 4.16 1fa3A18 TYR 79 HB2 -0.06 -0.04 -0.07 -0.04 3.06 2.85 1fa3A18 TYR 79 HB3 -0.04 0.09 0.07 -0.04 2.98 3.06 1fa3A18 TYR 79 HD2 0.11 -0.01 -0.10 -0.04 7.15 7.11 1fa3A18 TYR 79 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1fa3A18 LYS 80 H 0.08 0.11 -0.14 -0.55 8.42 7.91 1fa3A18 LYS 80 HA 0.00 0.08 0.29 -0.75 4.32 3.95 1fa3A18 LYS 80 HB2 0.02 -0.08 0.09 -0.04 1.87 1.85 1fa3A18 LYS 80 HB3 0.01 0.05 0.00 -0.04 1.79 1.82 1fa3A18 LYS 80 HG2 0.07 0.04 0.06 -0.04 1.46 1.59 1fa3A18 LYS 80 HG3 0.08 -0.01 0.11 -0.04 1.46 1.60 1fa3A18 LYS 80 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1fa3A18 LYS 80 HD3 0.03 -0.02 0.03 -0.04 1.68 1.67 1fa3A18 LYS 80 HE2 0.02 0.01 0.00 -0.04 2.99 2.97 1fa3A18 LYS 80 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1fa3A18 THR 81 H -0.02 0.04 -0.12 -0.55 8.28 7.63 1fa3A18 THR 81 HA -0.04 0.19 0.67 -0.75 4.39 4.46 1fa3A18 THR 81 HB -0.02 0.03 0.09 -0.04 4.32 4.39 1fa3A18 THR 81 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1fa3A18 ARG 82 H -0.07 0.23 -0.29 -0.55 8.46 7.78 1fa3A18 ARG 82 HA -0.01 0.04 0.21 -0.75 4.34 3.82 1fa3A18 ARG 82 HB2 -0.03 -0.07 0.14 -0.04 1.90 1.89 1fa3A18 ARG 82 HB3 -0.09 0.04 0.01 -0.04 1.80 1.71 1fa3A18 ARG 82 HG2 -0.06 0.01 -0.38 -0.04 1.67 1.19 1fa3A18 ARG 82 HG3 -0.04 0.07 0.14 -0.04 1.67 1.80 1fa3A18 ARG 82 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.12 1fa3A18 ARG 82 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1fa3A18 GLY 83 H -0.00 0.21 -0.12 -0.55 8.43 7.97 1fa3A18 GLY 83 HA2 -0.03 0.12 0.45 -0.51 4.01 4.04 1fa3A18 GLY 83 HA3 -0.01 0.01 0.22 -0.51 4.01 3.72 1fa3A18 ARG 84 H -0.11 0.14 0.21 -0.55 8.46 8.15 1fa3A18 ARG 84 HA -0.20 0.28 0.75 -0.75 4.34 4.42 1fa3A18 ARG 84 HB2 -0.46 0.01 0.08 -0.04 1.90 1.49 1fa3A18 ARG 84 HB3 -1.40 -0.11 0.12 -0.04 1.80 0.36 1fa3A18 ARG 84 HG2 -0.25 0.05 0.00 -0.04 1.67 1.43 1fa3A18 ARG 84 HG3 -0.47 -0.01 0.01 -0.04 1.67 1.16 1fa3A18 ARG 84 HD2 -0.65 -0.03 -0.01 -0.04 3.22 2.49 1fa3A18 ARG 84 HD3 -0.27 0.09 -0.00 -0.04 3.22 2.99 1fa3A18 LYS 85 H -0.38 0.08 0.09 -0.55 8.42 7.67 1fa3A18 LYS 85 HA 0.33 0.00 0.50 -0.75 4.32 4.40 1fa3A18 LYS 85 HB2 0.11 0.10 -0.08 -0.04 1.87 1.96 1fa3A18 LYS 85 HB3 0.08 0.19 0.08 -0.04 1.79 2.10 1fa3A18 LYS 85 HG2 0.05 0.04 -0.15 -0.04 1.46 1.36 1fa3A18 LYS 85 HG3 0.07 -0.02 -0.17 -0.04 1.46 1.30 1fa3A18 LYS 85 HD2 0.02 0.22 -0.50 -0.04 1.69 1.39 1fa3A18 LYS 85 HD3 0.03 -0.10 -0.34 -0.04 1.68 1.24 1fa3A18 LYS 85 HE2 0.03 -0.06 -0.10 -0.04 2.99 2.82 1fa3A18 LYS 85 HE3 0.04 -0.04 -0.13 -0.04 2.99 2.82 1fa3A18 LEU 86 H 0.31 0.15 0.15 -0.55 8.37 8.43 1fa3A18 LEU 86 HA 0.26 0.04 0.74 -0.75 4.35 4.64 1fa3A18 LEU 86 HB2 -0.03 -0.02 0.12 -0.04 1.64 1.67 1fa3A18 LEU 86 HB3 0.04 0.03 0.09 -0.04 1.64 1.75 1fa3A18 LEU 86 HG 0.11 0.01 -0.45 -0.04 1.64 1.26 1fa3A18 LEU 86 HD13 0.14 0.02 -0.03 -0.04 0.93 1.02 1fa3A18 LEU 86 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.70 1fa3A18 LEU 87 H 0.14 0.61 0.50 -0.55 8.37 9.07 1fa3A18 LEU 87 HA 0.08 0.13 0.81 -0.75 4.35 4.61 1fa3A18 LEU 87 HB2 0.09 0.01 -0.03 -0.04 1.64 1.67 1fa3A18 LEU 87 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.62 1fa3A18 LEU 87 HG 0.08 0.01 -0.13 -0.04 1.64 1.56 1fa3A18 LEU 87 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 1fa3A18 LEU 87 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 1fa3A18 ARG 88 H 0.11 0.43 0.36 -0.55 8.46 8.81 1fa3A18 ARG 88 HA 0.12 0.17 0.75 -0.75 4.34 4.62 1fa3A18 ARG 88 HB2 0.07 -0.06 -0.01 -0.04 1.90 1.85 1fa3A18 ARG 88 HB3 0.08 0.03 -0.06 -0.04 1.80 1.81 1fa3A18 ARG 88 HG2 0.08 0.03 0.02 -0.04 1.67 1.76 1fa3A18 ARG 88 HG3 0.07 0.15 -0.37 -0.04 1.67 1.47 1fa3A18 ARG 88 HD2 0.05 -0.00 -0.06 -0.04 3.22 3.16 1fa3A18 ARG 88 HD3 0.04 0.02 -0.06 -0.04 3.22 3.18 1fa3A18 PHE 89 H 0.23 0.29 0.11 -0.55 8.34 8.42 1fa3A18 PHE 89 HA 0.02 0.19 0.84 -0.75 4.62 4.91 1fa3A18 PHE 89 HB2 -0.02 -0.02 -0.07 -0.04 3.15 3.00 1fa3A18 PHE 89 HB3 0.03 -0.00 0.11 -0.04 3.06 3.16 1fa3A18 PHE 89 HD2 -0.21 -0.02 -0.15 -0.04 7.28 6.86 1fa3A18 PHE 89 HE2 -0.98 0.00 -0.17 -0.04 7.38 6.19 1fa3A18 PHE 89 HZ -1.00 0.00 -0.15 -0.04 7.32 6.13 1fa3A18 ASN 90 H -0.23 0.71 0.25 -0.55 8.53 8.71 1fa3A18 ASN 90 HA 0.12 0.17 0.87 -0.75 4.76 5.17 1fa3A18 ASN 90 HB2 -0.04 -0.03 0.05 -0.04 2.88 2.81 1fa3A18 ASN 90 HB3 0.04 0.02 0.05 -0.04 2.79 2.85 1fa3A18 ASN 90 HD21 -0.05 0.49 0.02 -0.04 7.03 7.45 1fa3A18 ASN 90 HD22 0.02 -0.08 -0.21 -0.04 7.74 7.44 1fa3A18 GLY 91 H 0.11 0.29 0.21 -0.55 8.43 8.50 1fa3A18 GLY 91 HA2 -0.14 0.12 0.09 -0.51 4.01 3.57 1fa3A18 GLY 91 HA3 -0.45 0.08 0.80 -0.51 4.01 3.93 1fa3A18 PRO 92 HA -1.51 0.19 0.37 -0.51 4.44 2.98 1fa3A18 PRO 92 HB2 -0.40 0.04 -0.04 -0.04 2.28 1.83 1fa3A18 PRO 92 HB3 -0.97 0.01 0.03 -0.04 2.02 1.05 1fa3A18 PRO 92 HG2 -0.14 0.01 0.02 -0.04 2.03 1.88 1fa3A18 PRO 92 HG3 -0.08 0.03 0.05 -0.04 2.03 1.99 1fa3A18 PRO 92 HD2 0.05 0.11 0.32 -0.04 3.68 4.12 1fa3A18 PRO 92 HD3 0.05 0.08 0.20 -0.04 3.65 3.95 1fa3A18 VAL 93 H -0.41 0.74 0.35 -0.55 8.24 8.38 1fa3A18 VAL 93 HA -0.14 0.19 0.82 -0.75 4.13 4.24 1fa3A18 VAL 93 HB -0.11 0.09 0.07 -0.04 2.12 2.12 1fa3A18 VAL 93 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1fa3A18 VAL 93 HG23 -0.21 -0.00 -0.12 -0.04 0.95 0.57 1fa3A18 PRO 94 HA -0.10 0.09 0.71 -0.51 4.44 4.64 1fa3A18 PRO 94 HB2 -0.05 0.16 0.03 -0.04 2.28 2.38 1fa3A18 PRO 94 HB3 -0.06 -0.02 0.10 -0.04 2.02 2.01 1fa3A18 PRO 94 HG2 -0.06 0.03 -0.01 -0.04 2.03 1.95 1fa3A18 PRO 94 HG3 -0.05 0.01 0.04 -0.04 2.03 2.00 1fa3A18 PRO 94 HD2 -0.09 0.06 0.22 -0.04 3.68 3.84 1fa3A18 PRO 94 HD3 -0.09 0.15 0.09 -0.04 3.65 3.76 1fa3A18 PRO 95 HA -0.15 0.12 0.55 -0.51 4.44 4.45 1fa3A18 PRO 95 HB2 -0.05 -0.02 -0.01 -0.04 2.28 2.16 1fa3A18 PRO 95 HB3 -0.08 0.02 0.09 -0.04 2.02 2.00 1fa3A18 PRO 95 HG2 -0.02 0.02 0.06 -0.04 2.03 2.04 1fa3A18 PRO 95 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1fa3A18 PRO 95 HD2 -0.04 0.08 0.26 -0.04 3.68 3.94 1fa3A18 PRO 95 HD3 -0.06 0.14 0.22 -0.04 3.65 3.91 1fa3A18 PRO 96 HA -0.04 0.15 0.27 -0.51 4.44 4.30 1fa3A18 PRO 96 HB2 -0.03 0.01 0.06 -0.04 2.28 2.28 1fa3A18 PRO 96 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 1fa3A18 PRO 96 HG2 -0.04 0.01 0.05 -0.04 2.03 2.01 1fa3A18 PRO 96 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 1fa3A18 PRO 96 HD2 -0.09 0.07 0.17 -0.04 3.68 3.78 1fa3A18 PRO 96 HD3 -0.11 0.18 0.15 -0.04 3.65 3.83