============================================================================= 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 3.354 -10.180 -7.600 -99.200 -91.000 TRP6 3 1.020 2.188 -8.279 -6.704 -99.200 -91.000 PHE 11 1.000 6.018 -2.605 7.916 -99.200 -91.000 PHE 18 1.000 2.664 7.522 3.408 -99.200 -91.000 TYR 29 0.840 -11.368 9.656 -3.682 -99.200 -91.000 PHE 34 1.000 -5.549 3.478 9.143 -99.200 -91.000 TYR 47 0.840 13.890 -7.644 -10.615 -99.200 -91.000 PHE 52 1.000 25.521 -5.851 -13.337 -99.200 -91.000 TYR 58 0.840 11.893 -3.963 -1.042 -99.200 -91.000 TYR 60 0.840 5.084 -3.376 1.652 -99.200 -91.000 TYR 63 0.840 -8.797 -4.258 -1.972 -99.200 -91.000 TYR 65 0.840 -13.560 -1.159 6.045 -99.200 -91.000 PHE 71 1.000 -11.780 5.381 -0.611 -99.200 -91.000 TYR 79 0.840 17.660 -1.245 0.279 -99.200 -91.000 PHE 89 1.000 -7.360 6.413 -0.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fa3A12 GLY 1 HA2 0.06 -0.05 0.11 -0.51 4.01 3.62 1fa3A12 GLY 1 HA3 0.02 -0.04 0.19 -0.51 4.01 3.67 1fa3A12 GLU 2 H -0.01 0.39 0.11 -0.55 8.60 8.54 1fa3A12 GLU 2 HA -0.07 -0.01 0.55 -0.75 4.29 4.01 1fa3A12 GLU 2 HB2 0.06 -0.09 0.14 -0.04 2.09 2.15 1fa3A12 GLU 2 HB3 -0.00 0.15 -0.09 -0.04 1.99 2.00 1fa3A12 GLU 2 HG2 0.01 0.05 -0.28 -0.04 2.34 2.08 1fa3A12 GLU 2 HG3 0.06 0.09 -0.37 -0.04 2.34 2.08 1fa3A12 TRP 3 H 0.13 0.10 0.19 -0.55 7.97 7.84 1fa3A12 TRP 3 HA -0.01 0.30 0.77 -0.75 4.62 4.93 1fa3A12 TRP 3 HB2 0.01 -0.03 0.23 -0.04 3.23 3.40 1fa3A12 TRP 3 HB3 0.00 0.01 0.05 -0.04 3.23 3.25 1fa3A12 TRP 3 HD1 0.01 0.00 0.07 -0.04 7.22 7.26 1fa3A12 TRP 3 HE1 0.01 0.01 0.00 -0.04 10.20 10.18 1fa3A12 TRP 3 HE3 -0.00 0.11 -0.03 -0.04 7.59 7.62 1fa3A12 TRP 3 HZ2 0.02 0.01 -0.05 -0.04 7.44 7.37 1fa3A12 TRP 3 HZ3 0.02 -0.04 -0.27 -0.04 7.13 6.80 1fa3A12 TRP 3 HH2 0.03 -0.00 -0.11 -0.04 7.19 7.06 1fa3A12 GLU 4 H 0.24 0.55 0.54 -0.55 8.60 9.39 1fa3A12 GLU 4 HA 0.11 0.06 0.56 -0.75 4.29 4.26 1fa3A12 GLU 4 HB2 0.06 0.07 -0.22 -0.04 2.09 1.96 1fa3A12 GLU 4 HB3 0.03 0.02 -0.02 -0.04 1.99 1.97 1fa3A12 GLU 4 HG2 0.03 0.20 0.07 -0.04 2.34 2.60 1fa3A12 GLU 4 HG3 0.04 -0.05 0.17 -0.04 2.34 2.45 1fa3A12 ILE 5 H 0.05 0.16 0.21 -0.55 8.25 8.12 1fa3A12 ILE 5 HA 0.07 0.18 0.93 -0.75 4.18 4.61 1fa3A12 ILE 5 HB 0.03 -0.01 0.11 -0.04 1.89 1.98 1fa3A12 ILE 5 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 1fa3A12 ILE 5 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.13 1fa3A12 ILE 5 HG23 0.05 0.01 0.07 -0.04 0.93 1.02 1fa3A12 ILE 5 HD13 0.02 -0.00 0.07 -0.04 0.88 0.92 1fa3A12 ILE 6 H 0.08 0.73 0.38 -0.55 8.25 8.89 1fa3A12 ILE 6 HA 0.03 0.12 0.76 -0.75 4.18 4.34 1fa3A12 ILE 6 HB 0.11 -0.02 -0.01 -0.04 1.89 1.92 1fa3A12 ILE 6 HG12 0.14 0.05 -0.27 -0.04 1.49 1.37 1fa3A12 ILE 6 HG13 0.15 -0.04 -0.12 -0.04 1.21 1.16 1fa3A12 ILE 6 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 1fa3A12 ILE 6 HD13 0.37 -0.01 -0.18 -0.04 0.88 1.03 1fa3A12 ASP 7 H 0.03 0.12 0.11 -0.55 8.40 8.12 1fa3A12 ASP 7 HA 0.05 0.07 0.55 -0.75 4.63 4.55 1fa3A12 ASP 7 HB2 0.03 -0.07 0.09 -0.04 2.71 2.71 1fa3A12 ASP 7 HB3 0.04 0.12 -0.01 -0.04 2.70 2.82 1fa3A12 ILE 8 H 0.07 0.15 0.19 -0.55 8.25 8.11 1fa3A12 ILE 8 HA 0.13 0.01 0.63 -0.75 4.18 4.20 1fa3A12 ILE 8 HB 0.10 0.05 0.06 -0.04 1.89 2.05 1fa3A12 ILE 8 HG12 0.06 0.00 0.15 -0.04 1.49 1.67 1fa3A12 ILE 8 HG13 0.06 -0.01 0.11 -0.04 1.21 1.33 1fa3A12 ILE 8 HG23 0.11 0.01 -0.08 -0.04 0.93 0.93 1fa3A12 ILE 8 HD13 0.06 0.00 0.05 -0.04 0.88 0.95 1fa3A12 GLY 9 H 0.14 0.22 0.25 -0.55 8.43 8.50 1fa3A12 GLY 9 HA2 0.08 0.12 0.38 -0.51 4.01 4.08 1fa3A12 GLY 9 HA3 0.09 0.14 0.29 -0.51 4.01 4.02 1fa3A12 PRO 10 HA 0.10 0.09 0.26 -0.51 4.44 4.38 1fa3A12 PRO 10 HB2 0.08 0.08 0.02 -0.04 2.28 2.42 1fa3A12 PRO 10 HB3 0.07 0.08 0.12 -0.04 2.02 2.25 1fa3A12 PRO 10 HG2 0.10 -0.01 0.12 -0.04 2.03 2.20 1fa3A12 PRO 10 HG3 0.07 0.12 0.10 -0.04 2.03 2.27 1fa3A12 PRO 10 HD2 0.08 0.17 0.20 -0.04 3.68 4.09 1fa3A12 PRO 10 HD3 0.07 0.19 0.20 -0.04 3.65 4.07 1fa3A12 PHE 11 H 0.24 0.17 -0.11 -0.55 8.34 8.09 1fa3A12 PHE 11 HA 0.02 0.10 0.40 -0.75 4.62 4.38 1fa3A12 PHE 11 HB2 0.03 0.04 0.08 -0.04 3.15 3.25 1fa3A12 PHE 11 HB3 0.05 -0.01 0.04 -0.04 3.06 3.09 1fa3A12 PHE 11 HD2 0.03 -0.00 -0.16 -0.04 7.28 7.11 1fa3A12 PHE 11 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.22 1fa3A12 PHE 11 HZ -0.09 0.03 -0.08 -0.04 7.32 7.14 1fa3A12 THR 12 H 0.31 0.15 -0.20 -0.55 8.28 8.00 1fa3A12 THR 12 HA 0.23 0.06 0.29 -0.75 4.39 4.22 1fa3A12 THR 12 HB 0.20 -0.14 0.23 -0.04 4.32 4.56 1fa3A12 THR 12 HG23 0.21 0.01 -0.13 -0.04 1.22 1.27 1fa3A12 GLN 13 H 0.16 0.62 -0.04 -0.55 8.47 8.66 1fa3A12 GLN 13 HA 0.34 -0.01 0.44 -0.75 4.36 4.37 1fa3A12 GLN 13 HB2 0.14 0.07 0.09 -0.04 2.15 2.40 1fa3A12 GLN 13 HB3 0.26 0.03 -0.01 -0.04 2.02 2.26 1fa3A12 GLN 13 HG2 0.19 -0.04 0.07 -0.04 2.40 2.57 1fa3A12 GLN 13 HG3 0.16 -0.03 0.05 -0.04 2.39 2.51 1fa3A12 GLN 13 HE21 0.11 0.05 0.01 -0.04 6.97 7.11 1fa3A12 GLN 13 HE22 0.07 0.02 -0.02 -0.04 7.69 7.72 1fa3A12 ASN 14 H 0.02 0.68 -0.13 -0.55 8.53 8.55 1fa3A12 ASN 14 HA -0.09 -0.01 0.39 -0.75 4.76 4.30 1fa3A12 ASN 14 HB2 -0.06 0.01 0.12 -0.04 2.88 2.92 1fa3A12 ASN 14 HB3 -0.20 0.16 0.20 -0.04 2.79 2.91 1fa3A12 ASN 14 HD21 -0.05 -0.00 0.02 -0.04 7.03 6.96 1fa3A12 ASN 14 HD22 -0.07 0.00 -0.01 -0.04 7.74 7.62 1fa3A12 LEU 15 H -0.15 0.55 -0.14 -0.55 8.37 8.08 1fa3A12 LEU 15 HA -0.03 0.01 0.46 -0.75 4.35 4.04 1fa3A12 LEU 15 HB2 -0.07 0.08 0.10 -0.04 1.64 1.71 1fa3A12 LEU 15 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 1fa3A12 LEU 15 HG -0.57 0.08 -0.00 -0.04 1.64 1.11 1fa3A12 LEU 15 HD13 -0.39 -0.01 -0.10 -0.04 0.93 0.39 1fa3A12 LEU 15 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 1fa3A12 GLY 16 H 0.01 0.64 -0.14 -0.55 8.43 8.39 1fa3A12 GLY 16 HA2 0.05 -0.01 0.42 -0.51 4.01 3.96 1fa3A12 GLY 16 HA3 0.13 0.06 0.26 -0.51 4.01 3.94 1fa3A12 LYS 17 H -0.76 0.77 -0.11 -0.55 8.42 7.77 1fa3A12 LYS 17 HA -1.34 -0.03 0.36 -0.75 4.32 2.55 1fa3A12 LYS 17 HB2 -0.54 0.12 0.11 -0.04 1.87 1.52 1fa3A12 LYS 17 HB3 -0.29 0.08 0.11 -0.04 1.79 1.65 1fa3A12 LYS 17 HG2 -0.26 0.00 -0.01 -0.04 1.46 1.15 1fa3A12 LYS 17 HG3 -0.12 -0.01 -0.02 -0.04 1.46 1.27 1fa3A12 LYS 17 HD2 -0.19 0.01 -0.18 -0.04 1.69 1.28 1fa3A12 LYS 17 HD3 -0.28 -0.08 0.08 -0.04 1.68 1.35 1fa3A12 LYS 17 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.89 1fa3A12 LYS 17 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 1fa3A12 PHE 18 H -0.16 0.75 -0.05 -0.55 8.34 8.32 1fa3A12 PHE 18 HA -0.16 -0.02 0.41 -0.75 4.62 4.09 1fa3A12 PHE 18 HB2 -0.16 -0.01 0.09 -0.04 3.15 3.03 1fa3A12 PHE 18 HB3 -0.17 0.12 0.19 -0.04 3.06 3.15 1fa3A12 PHE 18 HD2 -0.10 0.04 -0.05 -0.04 7.28 7.12 1fa3A12 PHE 18 HE2 -0.06 -0.00 -0.17 -0.04 7.38 7.11 1fa3A12 PHE 18 HZ -0.05 -0.09 -0.01 -0.04 7.32 7.13 1fa3A12 ALA 19 H -0.23 0.70 -0.23 -0.55 8.40 8.09 1fa3A12 ALA 19 HA -0.56 -0.05 0.36 -0.75 4.34 3.33 1fa3A12 ALA 19 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1fa3A12 VAL 20 H -0.29 0.63 -0.10 -0.55 8.24 7.94 1fa3A12 VAL 20 HA -0.35 -0.00 0.40 -0.75 4.13 3.42 1fa3A12 VAL 20 HB -0.15 0.12 0.15 -0.04 2.12 2.19 1fa3A12 VAL 20 HG13 -0.04 -0.04 -0.11 -0.04 0.97 0.73 1fa3A12 VAL 20 HG23 0.15 0.02 -0.06 -0.04 0.95 1.03 1fa3A12 ASP 21 H -0.35 0.70 -0.09 -0.55 8.40 8.11 1fa3A12 ASP 21 HA -0.17 0.01 0.41 -0.75 4.63 4.13 1fa3A12 ASP 21 HB2 -0.17 -0.01 0.06 -0.04 2.71 2.56 1fa3A12 ASP 21 HB3 -0.29 0.07 0.20 -0.04 2.70 2.64 1fa3A12 GLU 22 H -0.61 0.76 -0.04 -0.55 8.60 8.18 1fa3A12 GLU 22 HA -0.20 0.01 0.47 -0.75 4.29 3.82 1fa3A12 GLU 22 HB2 -0.81 0.01 0.13 -0.04 2.09 1.38 1fa3A12 GLU 22 HB3 -0.56 0.10 0.18 -0.04 1.99 1.66 1fa3A12 GLU 22 HG2 0.00 -0.13 0.06 -0.04 2.34 2.23 1fa3A12 GLU 22 HG3 -0.12 0.02 -0.10 -0.04 2.34 2.10 1fa3A12 GLU 23 H -0.42 0.66 -0.05 -0.55 8.60 8.25 1fa3A12 GLU 23 HA -0.30 -0.03 0.40 -0.75 4.29 3.61 1fa3A12 GLU 23 HB2 -0.79 0.10 0.11 -0.04 2.09 1.48 1fa3A12 GLU 23 HB3 -0.63 0.07 0.13 -0.04 1.99 1.52 1fa3A12 GLU 23 HG2 -0.67 -0.03 0.02 -0.04 2.34 1.62 1fa3A12 GLU 23 HG3 -2.19 0.00 -0.08 -0.04 2.34 0.04 1fa3A12 ASN 24 H -0.25 0.72 -0.14 -0.55 8.53 8.30 1fa3A12 ASN 24 HA -0.12 0.25 0.49 -0.75 4.76 4.63 1fa3A12 ASN 24 HB2 -0.13 0.12 0.23 -0.04 2.88 3.05 1fa3A12 ASN 24 HB3 -0.08 -0.06 0.02 -0.04 2.79 2.63 1fa3A12 ASN 24 HD21 -0.06 -0.05 0.01 -0.04 7.03 6.89 1fa3A12 ASN 24 HD22 -0.04 0.50 0.14 -0.04 7.74 8.30 1fa3A12 LYS 25 H -0.14 0.57 -0.08 -0.55 8.42 8.22 1fa3A12 LYS 25 HA -0.06 -0.02 0.40 -0.75 4.32 3.89 1fa3A12 LYS 25 HB2 -0.08 0.05 0.16 -0.04 1.87 1.95 1fa3A12 LYS 25 HB3 -0.08 0.06 0.22 -0.04 1.79 1.94 1fa3A12 LYS 25 HG2 -0.03 0.01 -0.11 -0.04 1.46 1.29 1fa3A12 LYS 25 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 1fa3A12 LYS 25 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 1fa3A12 LYS 25 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1fa3A12 LYS 25 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1fa3A12 LYS 25 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1fa3A12 ILE 26 H -0.10 0.58 -0.13 -0.55 8.25 8.05 1fa3A12 ILE 26 HA -0.04 0.02 0.56 -0.75 4.18 3.97 1fa3A12 ILE 26 HB -0.08 0.04 0.19 -0.04 1.89 2.00 1fa3A12 ILE 26 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.41 1fa3A12 ILE 26 HG13 -0.06 0.10 0.07 -0.04 1.21 1.28 1fa3A12 ILE 26 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1fa3A12 ILE 26 HD13 -0.05 -0.03 -0.03 -0.04 0.88 0.73 1fa3A12 GLY 27 H -0.08 0.66 0.03 -0.55 8.43 8.50 1fa3A12 GLY 27 HA2 -0.04 0.22 0.31 -0.51 4.01 3.98 1fa3A12 GLY 27 HA3 -0.03 0.08 0.44 -0.51 4.01 3.99 1fa3A12 GLN 28 H -0.03 0.17 -0.04 -0.55 8.47 8.02 1fa3A12 GLN 28 HA -0.03 0.07 0.33 -0.75 4.36 3.98 1fa3A12 GLN 28 HB2 0.07 -0.02 0.12 -0.04 2.15 2.28 1fa3A12 GLN 28 HB3 0.12 0.03 -0.01 -0.04 2.02 2.12 1fa3A12 GLN 28 HG2 0.00 0.02 -0.01 -0.04 2.40 2.37 1fa3A12 GLN 28 HG3 0.04 -0.01 0.03 -0.04 2.39 2.42 1fa3A12 GLN 28 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1fa3A12 GLN 28 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1fa3A12 TYR 29 H 0.12 0.12 -0.30 -0.55 8.29 7.68 1fa3A12 TYR 29 HA 0.03 0.18 0.69 -0.75 4.56 4.70 1fa3A12 TYR 29 HB2 -0.10 -0.04 -0.06 -0.04 3.06 2.82 1fa3A12 TYR 29 HB3 0.04 -0.01 0.06 -0.04 2.98 3.03 1fa3A12 TYR 29 HD2 0.15 -0.07 -0.12 -0.04 7.15 7.08 1fa3A12 TYR 29 HE2 0.26 0.04 0.00 -0.04 6.85 7.10 1fa3A12 GLY 30 H 0.02 0.58 -0.50 -0.55 8.43 7.98 1fa3A12 GLY 30 HA2 -0.00 0.10 0.29 -0.51 4.01 3.89 1fa3A12 GLY 30 HA3 0.03 -0.01 0.40 -0.51 4.01 3.91 1fa3A12 ARG 31 H 0.01 0.15 0.14 -0.55 8.46 8.21 1fa3A12 ARG 31 HA -0.04 0.11 0.78 -0.75 4.34 4.44 1fa3A12 ARG 31 HB2 -0.00 -0.04 0.15 -0.04 1.90 1.97 1fa3A12 ARG 31 HB3 -0.01 0.01 -0.03 -0.04 1.80 1.72 1fa3A12 ARG 31 HG2 -0.03 0.08 -0.06 -0.04 1.67 1.62 1fa3A12 ARG 31 HG3 -0.02 -0.03 -0.15 -0.04 1.67 1.42 1fa3A12 ARG 31 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.16 1fa3A12 ARG 31 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.13 1fa3A12 LEU 32 H -0.06 0.18 0.05 -0.55 8.37 8.00 1fa3A12 LEU 32 HA 0.03 0.17 0.77 -0.75 4.35 4.57 1fa3A12 LEU 32 HB2 -0.05 -0.03 -0.11 -0.04 1.64 1.41 1fa3A12 LEU 32 HB3 0.05 -0.09 -0.20 -0.04 1.64 1.36 1fa3A12 LEU 32 HG 0.04 0.10 -0.31 -0.04 1.64 1.43 1fa3A12 LEU 32 HD13 -0.15 0.01 -0.23 -0.04 0.93 0.52 1fa3A12 LEU 32 HD23 0.06 0.01 -0.17 -0.04 0.89 0.75 1fa3A12 THR 33 H 0.06 0.16 0.05 -0.55 8.28 8.00 1fa3A12 THR 33 HA 0.06 0.16 0.70 -0.75 4.39 4.55 1fa3A12 THR 33 HB 0.04 -0.10 0.21 -0.04 4.32 4.42 1fa3A12 THR 33 HG23 0.03 0.04 -0.04 -0.04 1.22 1.20 1fa3A12 PHE 34 H 0.18 0.24 0.08 -0.55 8.34 8.29 1fa3A12 PHE 34 HA 0.04 0.01 0.52 -0.75 4.62 4.44 1fa3A12 PHE 34 HB2 -0.01 0.03 0.08 -0.04 3.15 3.20 1fa3A12 PHE 34 HB3 -0.00 0.00 0.10 -0.04 3.06 3.12 1fa3A12 PHE 34 HD2 0.04 0.02 -0.15 -0.04 7.28 7.14 1fa3A12 PHE 34 HE2 0.06 0.00 -0.19 -0.04 7.38 7.21 1fa3A12 PHE 34 HZ 0.06 -0.08 -0.02 -0.04 7.32 7.24 1fa3A12 ASN 35 H -0.36 0.57 0.47 -0.55 8.53 8.67 1fa3A12 ASN 35 HA -0.27 0.14 0.82 -0.75 4.76 4.70 1fa3A12 ASN 35 HB2 -0.13 0.01 -0.09 -0.04 2.88 2.62 1fa3A12 ASN 35 HB3 -0.26 0.00 -0.04 -0.04 2.79 2.46 1fa3A12 ASN 35 HD21 -0.04 0.30 -0.23 -0.04 7.03 7.02 1fa3A12 ASN 35 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 1fa3A12 LYS 36 H -0.52 0.54 0.37 -0.55 8.42 8.26 1fa3A12 LYS 36 HA -0.61 0.07 0.43 -0.75 4.32 3.45 1fa3A12 LYS 36 HB2 -0.02 -0.07 0.20 -0.04 1.87 1.93 1fa3A12 LYS 36 HB3 -0.17 0.21 0.04 -0.04 1.79 1.83 1fa3A12 LYS 36 HG2 -0.16 -0.11 -0.27 -0.04 1.46 0.89 1fa3A12 LYS 36 HG3 0.04 0.04 -0.23 -0.04 1.46 1.27 1fa3A12 LYS 36 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.61 1fa3A12 LYS 36 HD3 -0.10 0.04 -0.10 -0.04 1.68 1.48 1fa3A12 LYS 36 HE2 -0.21 -0.03 -0.10 -0.04 2.99 2.62 1fa3A12 LYS 36 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.85 1fa3A12 VAL 37 H 0.12 0.28 0.23 -0.55 8.24 8.31 1fa3A12 VAL 37 HA 0.22 0.19 0.94 -0.75 4.13 4.72 1fa3A12 VAL 37 HB 0.21 -0.11 -0.03 -0.04 2.12 2.15 1fa3A12 VAL 37 HG13 0.20 0.03 -0.16 -0.04 0.97 1.00 1fa3A12 VAL 37 HG23 0.36 0.01 -0.12 -0.04 0.95 1.16 1fa3A12 ILE 38 H 0.16 0.82 0.33 -0.55 8.25 9.02 1fa3A12 ILE 38 HA 0.10 0.05 0.66 -0.75 4.18 4.24 1fa3A12 ILE 38 HB 0.08 -0.04 0.15 -0.04 1.89 2.05 1fa3A12 ILE 38 HG12 0.18 -0.03 -0.07 -0.04 1.49 1.53 1fa3A12 ILE 38 HG13 0.11 -0.02 -0.08 -0.04 1.21 1.18 1fa3A12 ILE 38 HG23 0.16 -0.02 -0.16 -0.04 0.93 0.88 1fa3A12 ILE 38 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.68 1fa3A12 ARG 39 H 0.05 0.07 0.13 -0.55 8.46 8.16 1fa3A12 ARG 39 HA 0.06 -0.03 0.20 -0.75 4.34 3.83 1fa3A12 ARG 39 HB2 -0.00 0.01 0.07 -0.04 1.90 1.94 1fa3A12 ARG 39 HB3 0.03 -0.01 0.12 -0.04 1.80 1.90 1fa3A12 ARG 39 HG2 0.02 -0.04 0.13 -0.04 1.67 1.74 1fa3A12 ARG 39 HG3 -0.02 0.06 0.02 -0.04 1.67 1.69 1fa3A12 ARG 39 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 1fa3A12 ARG 39 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 1fa3A12 PRO 40 HA 0.02 -0.00 0.38 -0.51 4.44 4.33 1fa3A12 PRO 40 HB2 0.05 0.02 -0.01 -0.04 2.28 2.29 1fa3A12 PRO 40 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1fa3A12 PRO 40 HG2 0.14 0.01 0.07 -0.04 2.03 2.20 1fa3A12 PRO 40 HG3 -0.10 0.04 0.07 -0.04 2.03 2.01 1fa3A12 PRO 40 HD2 -0.70 0.14 0.33 -0.04 3.68 3.41 1fa3A12 PRO 40 HD3 -0.26 0.09 0.22 -0.04 3.65 3.66 1fa3A12 CYS 41 H 0.08 0.17 0.08 -0.55 8.50 8.29 1fa3A12 CYS 41 HA 0.18 0.26 0.94 -0.75 4.58 5.21 1fa3A12 CYS 41 HB2 0.12 0.05 0.16 -0.04 2.97 3.26 1fa3A12 CYS 41 HB3 0.18 0.01 0.03 -0.04 2.97 3.15 1fa3A12 MET 42 H 0.18 0.78 0.35 -0.55 8.47 9.24 1fa3A12 MET 42 HA 0.14 0.21 1.08 -0.75 4.52 5.19 1fa3A12 MET 42 HB2 0.17 0.01 0.10 -0.04 2.15 2.38 1fa3A12 MET 42 HB3 0.46 0.03 0.01 -0.04 2.03 2.49 1fa3A12 MET 42 HG2 0.14 0.06 -0.22 -0.04 2.63 2.57 1fa3A12 MET 42 HG3 0.06 -0.11 -0.15 -0.04 2.56 2.32 1fa3A12 MET 42 HE3 -0.08 -0.00 -0.09 -0.04 2.10 1.89 1fa3A12 LYS 43 H 0.14 0.70 0.49 -0.55 8.42 9.20 1fa3A12 LYS 43 HA -0.10 0.12 0.89 -0.75 4.32 4.48 1fa3A12 LYS 43 HB2 -1.05 0.10 0.21 -0.04 1.87 1.09 1fa3A12 LYS 43 HB3 -0.67 -0.08 -0.05 -0.04 1.79 0.95 1fa3A12 LYS 43 HG2 -0.15 0.03 0.04 -0.04 1.46 1.33 1fa3A12 LYS 43 HG3 -0.22 0.03 -0.29 -0.04 1.46 0.94 1fa3A12 LYS 43 HD2 -0.64 -0.02 -0.07 -0.04 1.69 0.92 1fa3A12 LYS 43 HD3 -0.31 -0.06 -0.08 -0.04 1.68 1.19 1fa3A12 LYS 43 HE2 -0.14 -0.03 -0.06 -0.04 2.99 2.72 1fa3A12 LYS 43 HE3 -0.10 0.04 -0.05 -0.04 2.99 2.83 1fa3A12 LYS 44 H -0.26 0.79 0.39 -0.55 8.42 8.79 1fa3A12 LYS 44 HA -0.55 0.11 0.49 -0.75 4.32 3.61 1fa3A12 LYS 44 HB2 -2.29 -0.00 -0.11 -0.04 1.87 -0.58 1fa3A12 LYS 44 HB3 -0.66 -0.04 -0.02 -0.04 1.79 1.03 1fa3A12 LYS 44 HG2 -0.53 0.18 -0.12 -0.04 1.46 0.95 1fa3A12 LYS 44 HG3 -1.30 -0.05 0.05 -0.04 1.46 0.12 1fa3A12 LYS 44 HD2 -1.05 -0.02 -0.05 -0.04 1.69 0.53 1fa3A12 LYS 44 HD3 -0.46 -0.03 -0.11 -0.04 1.68 1.04 1fa3A12 LYS 44 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.78 1fa3A12 LYS 44 HE3 -0.26 0.09 -0.01 -0.04 2.99 2.78 1fa3A12 THR 45 H -0.25 0.16 0.03 -0.55 8.28 7.68 1fa3A12 THR 45 HA -0.12 0.12 0.97 -0.75 4.39 4.59 1fa3A12 THR 45 HB -0.07 0.06 -0.06 -0.04 4.32 4.21 1fa3A12 THR 45 HG23 -0.28 0.02 -0.06 -0.04 1.22 0.85 1fa3A12 ILE 46 H -0.33 0.70 0.28 -0.55 8.25 8.35 1fa3A12 ILE 46 HA -0.12 0.15 0.84 -0.75 4.18 4.30 1fa3A12 ILE 46 HB -0.12 -0.07 -0.26 -0.04 1.89 1.41 1fa3A12 ILE 46 HG12 -0.08 0.00 -0.13 -0.04 1.49 1.25 1fa3A12 ILE 46 HG13 -0.13 0.08 -0.00 -0.04 1.21 1.12 1fa3A12 ILE 46 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1fa3A12 ILE 46 HD13 -0.16 0.03 -0.31 -0.04 0.88 0.39 1fa3A12 TYR 47 H -0.20 0.38 0.25 -0.55 8.29 8.18 1fa3A12 TYR 47 HA -0.10 0.06 0.79 -0.75 4.56 4.55 1fa3A12 TYR 47 HB2 -0.09 -0.06 -0.37 -0.04 3.06 2.49 1fa3A12 TYR 47 HB3 -0.15 0.00 -0.26 -0.04 2.98 2.54 1fa3A12 TYR 47 HD2 -0.11 -0.03 -0.23 -0.04 7.15 6.74 1fa3A12 TYR 47 HE2 -0.08 0.01 -0.05 -0.04 6.85 6.69 1fa3A12 GLU 48 H 0.13 0.54 0.16 -0.55 8.60 8.88 1fa3A12 GLU 48 HA 0.03 -0.20 0.48 -0.75 4.29 3.84 1fa3A12 GLU 48 HB2 -0.14 -0.04 -0.04 -0.04 2.09 1.84 1fa3A12 GLU 48 HB3 -0.30 0.23 0.25 -0.04 1.99 2.12 1fa3A12 GLU 48 HG2 -0.08 0.06 -0.17 -0.04 2.34 2.11 1fa3A12 GLU 48 HG3 -0.03 0.00 0.01 -0.04 2.34 2.28 1fa3A12 ASN 49 H -0.00 0.24 -0.00 -0.55 8.53 8.22 1fa3A12 ASN 49 HA -0.02 0.10 0.25 -0.75 4.76 4.32 1fa3A12 ASN 49 HB2 -0.01 0.22 0.16 -0.04 2.88 3.22 1fa3A12 ASN 49 HB3 0.02 -0.11 0.01 -0.04 2.79 2.66 1fa3A12 ASN 49 HD21 0.02 -0.05 -0.21 -0.04 7.03 6.75 1fa3A12 ASN 49 HD22 0.01 -0.01 -0.12 -0.04 7.74 7.58 1fa3A12 GLU 50 H 0.04 0.12 0.05 -0.55 8.60 8.26 1fa3A12 GLU 50 HA 0.03 0.19 0.67 -0.75 4.29 4.42 1fa3A12 GLU 50 HB2 0.06 -0.08 0.12 -0.04 2.09 2.15 1fa3A12 GLU 50 HB3 0.04 0.07 0.07 -0.04 1.99 2.13 1fa3A12 GLU 50 HG2 0.07 0.02 -0.01 -0.04 2.34 2.38 1fa3A12 GLU 50 HG3 0.12 0.02 -0.35 -0.04 2.34 2.09 1fa3A12 GLY 51 H 0.05 0.16 0.10 -0.55 8.43 8.20 1fa3A12 GLY 51 HA2 0.02 0.11 0.37 -0.51 4.01 4.00 1fa3A12 GLY 51 HA3 0.05 0.05 0.32 -0.51 4.01 3.93 1fa3A12 PHE 52 H 0.18 0.03 -0.28 -0.55 8.34 7.72 1fa3A12 PHE 52 HA 0.01 0.15 0.64 -0.75 4.62 4.67 1fa3A12 PHE 52 HB2 0.01 -0.05 0.08 -0.04 3.15 3.15 1fa3A12 PHE 52 HB3 0.01 -0.01 0.12 -0.04 3.06 3.14 1fa3A12 PHE 52 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.18 1fa3A12 PHE 52 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 1fa3A12 PHE 52 HZ -0.00 -0.00 0.00 -0.04 7.32 7.27 1fa3A12 ARG 53 H -0.09 0.55 -0.04 -0.55 8.46 8.34 1fa3A12 ARG 53 HA 0.04 -0.13 0.37 -0.75 4.34 3.86 1fa3A12 ARG 53 HB2 -0.05 -0.00 0.12 -0.04 1.90 1.93 1fa3A12 ARG 53 HB3 0.15 -0.03 -0.01 -0.04 1.80 1.87 1fa3A12 ARG 53 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.64 1fa3A12 ARG 53 HG3 -0.03 0.24 0.14 -0.04 1.67 1.98 1fa3A12 ARG 53 HD2 -0.05 -0.00 0.08 -0.04 3.22 3.21 1fa3A12 ARG 53 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 1fa3A12 GLU 54 H 0.09 0.04 0.28 -0.55 8.60 8.46 1fa3A12 GLU 54 HA 0.04 0.15 0.79 -0.75 4.29 4.51 1fa3A12 GLU 54 HB2 0.09 0.03 0.07 -0.04 2.09 2.24 1fa3A12 GLU 54 HB3 0.16 0.17 -0.18 -0.04 1.99 2.10 1fa3A12 GLU 54 HG2 0.09 -0.08 0.03 -0.04 2.34 2.34 1fa3A12 GLU 54 HG3 0.07 0.03 -0.13 -0.04 2.34 2.26 1fa3A12 ILE 55 H -0.01 0.16 0.17 -0.55 8.25 8.02 1fa3A12 ILE 55 HA 0.00 0.03 0.62 -0.75 4.18 4.09 1fa3A12 ILE 55 HB -0.11 0.00 0.14 -0.04 1.89 1.88 1fa3A12 ILE 55 HG12 -0.19 0.05 -0.00 -0.04 1.49 1.31 1fa3A12 ILE 55 HG13 -0.14 -0.07 0.07 -0.04 1.21 1.02 1fa3A12 ILE 55 HG23 -0.30 0.03 -0.05 -0.04 0.93 0.57 1fa3A12 ILE 55 HD13 -0.15 0.02 0.02 -0.04 0.88 0.72 1fa3A12 LYS 56 H -0.08 0.53 0.56 -0.55 8.42 8.87 1fa3A12 LYS 56 HA 0.04 0.11 0.86 -0.75 4.32 4.58 1fa3A12 LYS 56 HB2 -0.03 0.05 -0.04 -0.04 1.87 1.80 1fa3A12 LYS 56 HB3 0.01 -0.07 0.01 -0.04 1.79 1.69 1fa3A12 LYS 56 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.35 1fa3A12 LYS 56 HG3 0.02 0.10 -0.44 -0.04 1.46 1.10 1fa3A12 LYS 56 HD2 0.01 -0.11 -0.21 -0.04 1.69 1.34 1fa3A12 LYS 56 HD3 -0.01 0.24 -0.19 -0.04 1.68 1.67 1fa3A12 LYS 56 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1fa3A12 LYS 56 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1fa3A12 GLY 57 H -0.22 0.66 0.46 -0.55 8.43 8.78 1fa3A12 GLY 57 HA2 -0.00 -0.04 0.69 -0.51 4.01 4.15 1fa3A12 GLY 57 HA3 -0.03 0.13 0.49 -0.51 4.01 4.08 1fa3A12 TYR 58 H 0.14 0.69 0.49 -0.55 8.29 9.07 1fa3A12 TYR 58 HA -0.01 0.02 0.89 -0.75 4.56 4.71 1fa3A12 TYR 58 HB2 0.25 -0.06 -0.01 -0.04 3.06 3.20 1fa3A12 TYR 58 HB3 0.08 0.17 0.18 -0.04 2.98 3.37 1fa3A12 TYR 58 HD2 0.04 -0.00 -0.10 -0.04 7.15 7.05 1fa3A12 TYR 58 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.73 1fa3A12 GLU 59 H 0.08 0.80 0.40 -0.55 8.60 9.34 1fa3A12 GLU 59 HA 0.19 0.27 1.03 -0.75 4.29 5.03 1fa3A12 GLU 59 HB2 -0.08 -0.05 -0.00 -0.04 2.09 1.91 1fa3A12 GLU 59 HB3 0.03 -0.00 -0.06 -0.04 1.99 1.92 1fa3A12 GLU 59 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 1fa3A12 GLU 59 HG3 0.08 0.10 0.03 -0.04 2.34 2.50 1fa3A12 TYR 60 H 0.30 0.73 0.36 -0.55 8.29 9.13 1fa3A12 TYR 60 HA 0.14 0.21 1.03 -0.75 4.56 5.19 1fa3A12 TYR 60 HB2 0.12 -0.06 0.08 -0.04 3.06 3.17 1fa3A12 TYR 60 HB3 0.14 0.03 -0.04 -0.04 2.98 3.07 1fa3A12 TYR 60 HD2 0.15 -0.06 -0.36 -0.04 7.15 6.84 1fa3A12 TYR 60 HE2 0.14 -0.03 -0.14 -0.04 6.85 6.78 1fa3A12 GLN 61 H 0.25 0.80 0.31 -0.55 8.47 9.29 1fa3A12 GLN 61 HA 0.16 0.25 1.08 -0.75 4.36 5.09 1fa3A12 GLN 61 HB2 0.27 -0.05 -0.02 -0.04 2.15 2.31 1fa3A12 GLN 61 HB3 0.29 -0.06 0.13 -0.04 2.02 2.34 1fa3A12 GLN 61 HG2 0.08 0.08 -0.02 -0.04 2.40 2.51 1fa3A12 GLN 61 HG3 0.15 -0.03 -0.05 -0.04 2.39 2.41 1fa3A12 GLN 61 HE21 -0.03 0.12 -0.25 -0.04 6.97 6.76 1fa3A12 GLN 61 HE22 0.28 0.00 -0.26 -0.04 7.69 7.67 1fa3A12 LEU 62 H 0.09 0.76 0.42 -0.55 8.37 9.10 1fa3A12 LEU 62 HA 0.22 0.27 0.91 -0.75 4.35 4.99 1fa3A12 LEU 62 HB2 0.19 0.03 0.05 -0.04 1.64 1.88 1fa3A12 LEU 62 HB3 0.21 -0.01 -0.05 -0.04 1.64 1.75 1fa3A12 LEU 62 HG 0.20 -0.01 -0.29 -0.04 1.64 1.50 1fa3A12 LEU 62 HD13 0.15 -0.01 -0.14 -0.04 0.93 0.88 1fa3A12 LEU 62 HD23 0.25 -0.01 -0.16 -0.04 0.89 0.93 1fa3A12 TYR 63 H 0.31 0.48 0.28 -0.55 8.29 8.81 1fa3A12 TYR 63 HA -0.00 0.16 0.95 -0.75 4.56 4.91 1fa3A12 TYR 63 HB2 -0.00 0.23 0.08 -0.04 3.06 3.33 1fa3A12 TYR 63 HB3 -0.07 -0.04 -0.03 -0.04 2.98 2.79 1fa3A12 TYR 63 HD2 -0.05 0.07 -0.14 -0.04 7.15 6.98 1fa3A12 TYR 63 HE2 -0.05 0.01 -0.12 -0.04 6.85 6.65 1fa3A12 VAL 64 H 0.03 0.70 0.45 -0.55 8.24 8.88 1fa3A12 VAL 64 HA 0.24 0.02 0.75 -0.75 4.13 4.39 1fa3A12 VAL 64 HB 0.17 0.04 0.14 -0.04 2.12 2.43 1fa3A12 VAL 64 HG13 0.37 -0.01 -0.14 -0.04 0.97 1.15 1fa3A12 VAL 64 HG23 0.17 0.01 0.00 -0.04 0.95 1.08 1fa3A12 TYR 65 H 0.24 0.72 0.44 -0.55 8.29 9.14 1fa3A12 TYR 65 HA 0.11 0.27 0.87 -0.75 4.56 5.06 1fa3A12 TYR 65 HB2 0.01 0.01 -0.07 -0.04 3.06 2.96 1fa3A12 TYR 65 HB3 -0.07 -0.17 0.03 -0.04 2.98 2.74 1fa3A12 TYR 65 HD2 0.03 -0.01 -0.22 -0.04 7.15 6.91 1fa3A12 TYR 65 HE2 0.01 0.07 -0.32 -0.04 6.85 6.56 1fa3A12 ALA 66 H 0.37 0.93 0.27 -0.55 8.40 9.42 1fa3A12 ALA 66 HA 0.13 0.06 0.79 -0.75 4.34 4.56 1fa3A12 ALA 66 HB3 0.19 0.01 -0.22 -0.04 1.41 1.36 1fa3A12 SER 67 H 0.08 0.77 0.19 -0.55 8.46 8.96 1fa3A12 SER 67 HA 0.06 0.06 0.36 -0.75 4.49 4.22 1fa3A12 SER 67 HB2 0.11 -0.16 -0.15 -0.04 3.95 3.70 1fa3A12 SER 67 HB3 0.14 0.13 0.16 -0.04 3.93 4.32 1fa3A12 ASP 68 H 0.06 0.03 -0.27 -0.55 8.40 7.67 1fa3A12 ASP 68 HA 0.01 -0.04 0.12 -0.75 4.63 3.96 1fa3A12 ASP 68 HB2 -0.04 -0.05 -0.03 -0.04 2.71 2.54 1fa3A12 ASP 68 HB3 0.04 0.13 0.02 -0.04 2.70 2.85 1fa3A12 LYS 69 H 0.31 0.42 -0.43 -0.55 8.42 8.17 1fa3A12 LYS 69 HA 0.10 0.09 0.69 -0.75 4.32 4.45 1fa3A12 LYS 69 HB2 0.34 0.13 0.05 -0.04 1.87 2.35 1fa3A12 LYS 69 HB3 -0.05 -0.04 -0.02 -0.04 1.79 1.64 1fa3A12 LYS 69 HG2 0.13 0.15 -0.26 -0.04 1.46 1.43 1fa3A12 LYS 69 HG3 0.14 -0.03 -0.03 -0.04 1.46 1.50 1fa3A12 LYS 69 HD2 -0.05 -0.05 0.05 -0.04 1.69 1.60 1fa3A12 LYS 69 HD3 0.04 0.09 0.13 -0.04 1.68 1.90 1fa3A12 LYS 69 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 1fa3A12 LYS 69 HE3 0.05 -0.02 0.01 -0.04 2.99 2.98 1fa3A12 LEU 70 H -0.18 0.18 0.10 -0.55 8.37 7.91 1fa3A12 LEU 70 HA -0.23 0.21 0.87 -0.75 4.35 4.44 1fa3A12 LEU 70 HB2 -0.75 -0.08 -0.02 -0.04 1.64 0.75 1fa3A12 LEU 70 HB3 -0.25 0.20 0.15 -0.04 1.64 1.70 1fa3A12 LEU 70 HG 0.00 0.03 -0.21 -0.04 1.64 1.43 1fa3A12 LEU 70 HD13 -0.54 -0.00 -0.29 -0.04 0.93 0.06 1fa3A12 LEU 70 HD23 -0.14 0.03 -0.12 -0.04 0.89 0.62 1fa3A12 PHE 71 H 0.06 0.81 0.38 -0.55 8.34 9.04 1fa3A12 PHE 71 HA -0.34 0.09 0.94 -0.75 4.62 4.55 1fa3A12 PHE 71 HB2 -0.49 -0.03 0.02 -0.04 3.15 2.62 1fa3A12 PHE 71 HB3 -1.27 0.05 -0.17 -0.04 3.06 1.63 1fa3A12 PHE 71 HD2 -0.48 0.05 -0.51 -0.04 7.28 6.31 1fa3A12 PHE 71 HE2 -0.39 0.10 -0.31 -0.04 7.38 6.74 1fa3A12 PHE 71 HZ -0.04 0.03 -0.15 -0.04 7.32 7.12 1fa3A12 ARG 72 H -0.32 0.69 0.35 -0.55 8.46 8.62 1fa3A12 ARG 72 HA -0.68 0.13 0.93 -0.75 4.34 3.97 1fa3A12 ARG 72 HB2 -0.99 0.03 0.05 -0.04 1.90 0.95 1fa3A12 ARG 72 HB3 -0.35 -0.03 0.14 -0.04 1.80 1.52 1fa3A12 ARG 72 HG2 -0.57 0.08 -0.05 -0.04 1.67 1.09 1fa3A12 ARG 72 HG3 -0.59 -0.01 -0.07 -0.04 1.67 0.95 1fa3A12 ARG 72 HD2 -0.14 -0.05 -0.46 -0.04 3.22 2.53 1fa3A12 ARG 72 HD3 -0.09 -0.03 -0.18 -0.04 3.22 2.89 1fa3A12 ALA 73 H -0.16 0.78 0.50 -0.55 8.40 8.98 1fa3A12 ALA 73 HA 0.00 0.19 1.03 -0.75 4.34 4.81 1fa3A12 ALA 73 HB3 0.13 -0.01 0.08 -0.04 1.41 1.56 1fa3A12 ASP 74 H 0.09 0.76 0.40 -0.55 8.40 9.11 1fa3A12 ASP 74 HA 0.13 0.33 1.07 -0.75 4.63 5.40 1fa3A12 ASP 74 HB2 0.08 0.01 0.01 -0.04 2.71 2.78 1fa3A12 ASP 74 HB3 0.09 -0.10 0.18 -0.04 2.70 2.82 1fa3A12 ILE 75 H 0.17 0.81 0.45 -0.55 8.25 9.13 1fa3A12 ILE 75 HA 0.14 0.09 1.07 -0.75 4.18 4.72 1fa3A12 ILE 75 HB 0.10 -0.05 0.05 -0.04 1.89 1.95 1fa3A12 ILE 75 HG12 0.15 0.07 -0.08 -0.04 1.49 1.59 1fa3A12 ILE 75 HG13 0.12 -0.00 -0.10 -0.04 1.21 1.18 1fa3A12 ILE 75 HG23 0.10 0.02 -0.04 -0.04 0.93 0.96 1fa3A12 ILE 75 HD13 0.16 0.01 -0.19 -0.04 0.88 0.82 1fa3A12 SER 76 H 0.08 0.77 0.45 -0.55 8.46 9.21 1fa3A12 SER 76 HA 0.12 0.24 1.07 -0.75 4.49 5.17 1fa3A12 SER 76 HB2 0.05 -0.03 0.01 -0.04 3.95 3.95 1fa3A12 SER 76 HB3 0.06 0.03 0.01 -0.04 3.93 3.99 1fa3A12 GLU 77 H 0.15 0.76 0.38 -0.55 8.60 9.35 1fa3A12 GLU 77 HA 0.04 0.22 0.80 -0.75 4.29 4.59 1fa3A12 GLU 77 HB2 0.09 0.01 -0.10 -0.04 2.09 2.05 1fa3A12 GLU 77 HB3 0.37 -0.11 0.11 -0.04 1.99 2.32 1fa3A12 GLU 77 HG2 0.28 -0.08 -0.42 -0.04 2.34 2.09 1fa3A12 GLU 77 HG3 0.08 0.14 -0.26 -0.04 2.34 2.26 1fa3A12 ASP 78 H 0.05 0.82 0.22 -0.55 8.40 8.94 1fa3A12 ASP 78 HA 0.08 0.19 1.00 -0.75 4.63 5.15 1fa3A12 ASP 78 HB2 0.03 0.05 0.03 -0.04 2.71 2.78 1fa3A12 ASP 78 HB3 0.02 -0.05 0.18 -0.04 2.70 2.81 1fa3A12 TYR 79 H 0.20 0.79 0.41 -0.55 8.29 9.13 1fa3A12 TYR 79 HA 0.11 0.05 0.20 -0.75 4.56 4.16 1fa3A12 TYR 79 HB2 0.11 -0.04 -0.13 -0.04 3.06 2.96 1fa3A12 TYR 79 HB3 0.04 0.08 -0.07 -0.04 2.98 2.98 1fa3A12 TYR 79 HD2 0.14 0.00 -0.10 -0.04 7.15 7.15 1fa3A12 TYR 79 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.83 1fa3A12 LYS 80 H 0.06 0.07 -0.25 -0.55 8.42 7.75 1fa3A12 LYS 80 HA -0.06 0.11 0.38 -0.75 4.32 4.00 1fa3A12 LYS 80 HB2 0.01 -0.08 0.10 -0.04 1.87 1.86 1fa3A12 LYS 80 HB3 -0.01 0.04 0.01 -0.04 1.79 1.80 1fa3A12 LYS 80 HG2 0.04 0.04 0.04 -0.04 1.46 1.54 1fa3A12 LYS 80 HG3 0.06 -0.00 0.09 -0.04 1.46 1.57 1fa3A12 LYS 80 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 1fa3A12 LYS 80 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1fa3A12 LYS 80 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 1fa3A12 LYS 80 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1fa3A12 THR 81 H -0.02 0.05 -0.02 -0.55 8.28 7.74 1fa3A12 THR 81 HA -0.05 0.15 0.67 -0.75 4.39 4.41 1fa3A12 THR 81 HB -0.04 0.05 0.06 -0.04 4.32 4.34 1fa3A12 THR 81 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 1fa3A12 ARG 82 H -0.04 0.26 -0.14 -0.55 8.46 7.99 1fa3A12 ARG 82 HA 0.01 -0.00 0.19 -0.75 4.34 3.79 1fa3A12 ARG 82 HB2 -0.14 0.08 -0.19 -0.04 1.90 1.60 1fa3A12 ARG 82 HB3 -0.06 0.05 0.24 -0.04 1.80 1.98 1fa3A12 ARG 82 HG2 0.02 -0.06 0.08 -0.04 1.67 1.67 1fa3A12 ARG 82 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1fa3A12 ARG 82 HD2 -0.06 0.03 -0.01 -0.04 3.22 3.14 1fa3A12 ARG 82 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 1fa3A12 GLY 83 H -0.03 -0.07 -0.19 -0.55 8.43 7.59 1fa3A12 GLY 83 HA2 -0.10 0.12 0.56 -0.51 4.01 4.09 1fa3A12 GLY 83 HA3 -0.07 0.02 0.26 -0.51 4.01 3.72 1fa3A12 ARG 84 H -0.21 0.16 0.20 -0.55 8.46 8.07 1fa3A12 ARG 84 HA -0.09 0.19 1.04 -0.75 4.34 4.73 1fa3A12 ARG 84 HB2 -0.52 -0.05 0.03 -0.04 1.90 1.32 1fa3A12 ARG 84 HB3 -0.25 0.06 0.18 -0.04 1.80 1.75 1fa3A12 ARG 84 HG2 -0.10 -0.00 -0.26 -0.04 1.67 1.26 1fa3A12 ARG 84 HG3 -0.23 0.02 -0.06 -0.04 1.67 1.35 1fa3A12 ARG 84 HD2 -0.29 -0.04 -0.09 -0.04 3.22 2.76 1fa3A12 ARG 84 HD3 -0.15 0.05 -0.23 -0.04 3.22 2.85 1fa3A12 LYS 85 H -0.07 0.65 0.37 -0.55 8.42 8.83 1fa3A12 LYS 85 HA 0.08 0.08 0.46 -0.75 4.32 4.19 1fa3A12 LYS 85 HB2 0.08 0.05 0.09 -0.04 1.87 2.04 1fa3A12 LYS 85 HB3 0.01 0.14 -0.08 -0.04 1.79 1.82 1fa3A12 LYS 85 HG2 0.02 0.01 -0.17 -0.04 1.46 1.28 1fa3A12 LYS 85 HG3 0.02 -0.08 -0.16 -0.04 1.46 1.21 1fa3A12 LYS 85 HD2 0.05 -0.06 -0.20 -0.04 1.69 1.44 1fa3A12 LYS 85 HD3 0.07 -0.02 -0.76 -0.04 1.68 0.94 1fa3A12 LYS 85 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 1fa3A12 LYS 85 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.84 1fa3A12 LEU 86 H 0.26 0.19 0.14 -0.55 8.37 8.41 1fa3A12 LEU 86 HA 0.18 0.05 0.77 -0.75 4.35 4.59 1fa3A12 LEU 86 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 1fa3A12 LEU 86 HB3 0.04 0.02 0.14 -0.04 1.64 1.80 1fa3A12 LEU 86 HG 0.05 0.02 -0.38 -0.04 1.64 1.29 1fa3A12 LEU 86 HD13 0.10 0.02 -0.01 -0.04 0.93 1.00 1fa3A12 LEU 86 HD23 -0.18 0.03 -0.06 -0.04 0.89 0.64 1fa3A12 LEU 87 H 0.11 0.54 0.51 -0.55 8.37 8.98 1fa3A12 LEU 87 HA 0.07 0.09 0.65 -0.75 4.35 4.40 1fa3A12 LEU 87 HB2 0.08 -0.07 -0.11 -0.04 1.64 1.50 1fa3A12 LEU 87 HB3 0.09 -0.01 0.06 -0.04 1.64 1.73 1fa3A12 LEU 87 HG 0.06 0.01 -0.14 -0.04 1.64 1.53 1fa3A12 LEU 87 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.89 1fa3A12 LEU 87 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 1fa3A12 ARG 88 H 0.10 0.48 0.37 -0.55 8.46 8.86 1fa3A12 ARG 88 HA 0.10 0.17 0.69 -0.75 4.34 4.55 1fa3A12 ARG 88 HB2 0.07 -0.06 0.00 -0.04 1.90 1.87 1fa3A12 ARG 88 HB3 0.07 0.01 -0.02 -0.04 1.80 1.82 1fa3A12 ARG 88 HG2 0.07 0.06 0.03 -0.04 1.67 1.79 1fa3A12 ARG 88 HG3 0.06 0.04 -0.46 -0.04 1.67 1.27 1fa3A12 ARG 88 HD2 0.05 -0.00 -0.06 -0.04 3.22 3.17 1fa3A12 ARG 88 HD3 0.05 0.02 -0.06 -0.04 3.22 3.19 1fa3A12 PHE 89 H 0.18 0.25 0.04 -0.55 8.34 8.25 1fa3A12 PHE 89 HA -0.02 0.15 0.80 -0.75 4.62 4.79 1fa3A12 PHE 89 HB2 -0.07 -0.01 -0.15 -0.04 3.15 2.89 1fa3A12 PHE 89 HB3 -0.04 0.00 0.10 -0.04 3.06 3.08 1fa3A12 PHE 89 HD2 -0.23 -0.02 -0.12 -0.04 7.28 6.87 1fa3A12 PHE 89 HE2 -0.95 -0.00 -0.18 -0.04 7.38 6.21 1fa3A12 PHE 89 HZ -1.15 -0.00 -0.18 -0.04 7.32 5.95 1fa3A12 ASN 90 H -0.22 0.83 0.30 -0.55 8.53 8.90 1fa3A12 ASN 90 HA 0.06 0.15 0.86 -0.75 4.76 5.07 1fa3A12 ASN 90 HB2 -0.10 0.00 0.09 -0.04 2.88 2.83 1fa3A12 ASN 90 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 1fa3A12 ASN 90 HD21 0.06 -0.02 -0.13 -0.04 7.03 6.90 1fa3A12 ASN 90 HD22 0.09 0.18 -0.37 -0.04 7.74 7.60 1fa3A12 GLY 91 H 0.05 0.26 0.20 -0.55 8.43 8.39 1fa3A12 GLY 91 HA2 -0.20 0.14 -0.02 -0.51 4.01 3.41 1fa3A12 GLY 91 HA3 -0.54 0.07 0.78 -0.51 4.01 3.82 1fa3A12 PRO 92 HA -1.36 0.20 0.38 -0.51 4.44 3.15 1fa3A12 PRO 92 HB2 -0.34 0.01 -0.01 -0.04 2.28 1.90 1fa3A12 PRO 92 HB3 -0.77 -0.00 0.04 -0.04 2.02 1.25 1fa3A12 PRO 92 HG2 -0.15 0.01 0.08 -0.04 2.03 1.93 1fa3A12 PRO 92 HG3 -0.11 0.03 0.08 -0.04 2.03 1.99 1fa3A12 PRO 92 HD2 0.01 0.10 0.31 -0.04 3.68 4.06 1fa3A12 PRO 92 HD3 -0.08 0.09 0.21 -0.04 3.65 3.83 1fa3A12 VAL 93 H -0.36 0.84 0.35 -0.55 8.24 8.52 1fa3A12 VAL 93 HA -0.11 0.14 0.72 -0.75 4.13 4.13 1fa3A12 VAL 93 HB 0.02 0.12 -0.02 -0.04 2.12 2.20 1fa3A12 VAL 93 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.78 1fa3A12 VAL 93 HG23 -0.12 -0.03 -0.02 -0.04 0.95 0.74 1fa3A12 PRO 94 HA -0.09 0.05 0.53 -0.51 4.44 4.42 1fa3A12 PRO 94 HB2 -0.05 0.17 0.06 -0.04 2.28 2.42 1fa3A12 PRO 94 HB3 -0.05 -0.04 0.11 -0.04 2.02 2.00 1fa3A12 PRO 94 HG2 -0.04 0.04 -0.02 -0.04 2.03 1.97 1fa3A12 PRO 94 HG3 -0.04 -0.00 0.05 -0.04 2.03 2.00 1fa3A12 PRO 94 HD2 -0.04 0.07 0.20 -0.04 3.68 3.86 1fa3A12 PRO 94 HD3 -0.07 0.12 0.12 -0.04 3.65 3.79 1fa3A12 PRO 95 HA -0.25 0.11 0.56 -0.51 4.44 4.35 1fa3A12 PRO 95 HB2 -0.13 0.11 0.01 -0.04 2.28 2.23 1fa3A12 PRO 95 HB3 -0.18 0.02 0.10 -0.04 2.02 1.92 1fa3A12 PRO 95 HG2 -0.06 0.03 0.02 -0.04 2.03 1.98 1fa3A12 PRO 95 HG3 -0.05 -0.01 0.05 -0.04 2.03 1.98 1fa3A12 PRO 95 HD2 -0.06 0.05 0.23 -0.04 3.68 3.86 1fa3A12 PRO 95 HD3 -0.12 0.11 0.18 -0.04 3.65 3.79 1fa3A12 PRO 96 HA -0.06 0.14 0.25 -0.51 4.44 4.26 1fa3A12 PRO 96 HB2 -0.06 0.01 0.05 -0.04 2.28 2.24 1fa3A12 PRO 96 HB3 -0.07 0.04 0.05 -0.04 2.02 1.99 1fa3A12 PRO 96 HG2 -0.11 0.01 0.04 -0.04 2.03 1.94 1fa3A12 PRO 96 HG3 -0.13 0.02 0.06 -0.04 2.03 1.94 1fa3A12 PRO 96 HD2 -0.23 0.11 0.18 -0.04 3.68 3.70 1fa3A12 PRO 96 HD3 -0.23 0.16 0.15 -0.04 3.65 3.69