============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 3 1.040 46.924 29.799 25.855 -99.200 -91.000 TRP6 3 1.020 49.035 29.707 24.821 -99.200 -91.000 PHE 5 1.000 42.701 39.810 22.640 -99.200 -91.000 HIS 17 0.900 53.271 45.799 31.889 -99.200 -91.000 PHE 22 1.000 45.986 47.519 25.378 -99.200 -91.000 TYR 25 0.840 41.125 52.791 27.264 -99.200 -91.000 TYR 28 0.840 31.257 48.583 23.385 -99.200 -91.000 HIS 48 0.900 38.502 40.299 20.603 -99.200 -91.000 TYR 52 0.840 36.484 36.449 20.668 -99.200 -91.000 PHE 63 1.000 29.919 19.783 14.860 -99.200 -91.000 TYR 69 0.840 38.249 36.407 24.959 -99.200 -91.000 TYR 73 0.840 44.059 31.995 18.356 -99.200 -91.000 TYR 75 0.840 50.441 33.724 18.906 -99.200 -91.000 PHE 94 1.000 35.251 34.832 11.741 -99.200 -91.000 PHE 106 1.000 43.332 45.745 22.167 -99.200 -91.000 TYR 111 0.840 45.945 52.982 27.914 -99.200 -91.000 HIS 115 0.900 38.374 58.331 27.046 -99.200 -91.000 TYR 123 0.840 30.297 59.143 33.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fx9B1 ALA 1 HA 0.06 0.07 0.10 -0.75 4.34 3.81 1fx9B1 ALA 1 HB3 -0.02 -0.05 -0.23 -0.04 1.41 1.06 1fx9B1 LEU 2 H 0.17 0.49 0.23 -0.55 8.37 8.72 1fx9B1 LEU 2 HA 0.20 0.04 0.28 -0.75 4.35 4.12 1fx9B1 LEU 2 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 1fx9B1 LEU 2 HB3 0.08 -0.01 0.08 -0.04 1.64 1.76 1fx9B1 LEU 2 HG -0.04 -0.04 -0.09 -0.04 1.64 1.44 1fx9B1 LEU 2 HD13 -0.73 -0.00 0.01 -0.04 0.93 0.16 1fx9B1 LEU 2 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.73 1fx9B1 TRP 3 H 0.29 0.16 -0.16 -0.55 7.97 7.71 1fx9B1 TRP 3 HA 0.01 0.05 0.39 -0.75 4.62 4.32 1fx9B1 TRP 3 HB2 0.02 0.02 0.07 -0.04 3.23 3.29 1fx9B1 TRP 3 HB3 0.01 0.01 0.09 -0.04 3.23 3.29 1fx9B1 TRP 3 HD1 -0.00 -0.01 -0.02 -0.04 7.22 7.14 1fx9B1 TRP 3 HE1 -0.02 0.03 -0.02 -0.04 10.20 10.14 1fx9B1 TRP 3 HE3 0.05 -0.04 -0.17 -0.04 7.59 7.39 1fx9B1 TRP 3 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 1fx9B1 TRP 3 HZ3 0.10 -0.00 -0.05 -0.04 7.13 7.14 1fx9B1 TRP 3 HH2 0.06 0.01 -0.01 -0.04 7.19 7.22 1fx9B1 GLN 4 H -0.61 0.37 -0.39 -0.55 8.47 7.30 1fx9B1 GLN 4 HA -0.60 0.02 0.39 -0.75 4.36 3.42 1fx9B1 GLN 4 HB2 -0.80 0.31 0.08 -0.04 2.15 1.70 1fx9B1 GLN 4 HB3 -0.67 -0.07 0.01 -0.04 2.02 1.25 1fx9B1 GLN 4 HG2 -2.12 -0.05 -0.02 -0.04 2.40 0.17 1fx9B1 GLN 4 HG3 -1.98 -0.06 0.00 -0.04 2.39 0.31 1fx9B1 GLN 4 HE21 -0.15 0.88 0.21 -0.04 6.97 7.87 1fx9B1 GLN 4 HE22 -0.32 -0.11 0.05 -0.04 7.69 7.27 1fx9B1 PHE 5 H 0.07 0.43 -0.16 -0.55 8.34 8.13 1fx9B1 PHE 5 HA -0.09 0.02 0.45 -0.75 4.62 4.24 1fx9B1 PHE 5 HB2 0.18 0.05 0.02 -0.04 3.15 3.36 1fx9B1 PHE 5 HB3 0.03 0.10 0.11 -0.04 3.06 3.25 1fx9B1 PHE 5 HD2 -0.03 -0.04 -0.03 -0.04 7.28 7.14 1fx9B1 PHE 5 HE2 -0.33 0.02 -0.10 -0.04 7.38 6.92 1fx9B1 PHE 5 HZ -0.56 0.03 -0.11 -0.04 7.32 6.64 1fx9B1 ARG 6 H 0.02 0.49 -0.18 -0.55 8.46 8.24 1fx9B1 ARG 6 HA -0.21 -0.00 0.35 -0.75 4.34 3.73 1fx9B1 ARG 6 HB2 0.01 0.03 0.11 -0.04 1.90 2.00 1fx9B1 ARG 6 HB3 0.08 0.15 0.13 -0.04 1.80 2.12 1fx9B1 ARG 6 HG2 0.02 0.04 -0.11 -0.04 1.67 1.58 1fx9B1 ARG 6 HG3 -0.02 -0.11 0.05 -0.04 1.67 1.55 1fx9B1 ARG 6 HD2 0.04 -0.03 0.00 -0.04 3.22 3.19 1fx9B1 ARG 6 HD3 0.08 0.05 -0.00 -0.04 3.22 3.30 1fx9B1 SER 7 H 0.02 0.41 -0.26 -0.55 8.46 8.08 1fx9B1 SER 7 HA 0.08 0.05 0.32 -0.75 4.49 4.19 1fx9B1 SER 7 HB2 0.14 0.14 0.15 -0.04 3.95 4.34 1fx9B1 SER 7 HB3 0.24 0.01 -0.05 -0.04 3.93 4.08 1fx9B1 MET 8 H -0.19 0.66 -0.08 -0.55 8.47 8.32 1fx9B1 MET 8 HA -0.02 -0.05 0.43 -0.75 4.52 4.13 1fx9B1 MET 8 HB2 -0.09 0.14 0.18 -0.04 2.15 2.35 1fx9B1 MET 8 HB3 -0.05 -0.01 -0.15 -0.04 2.03 1.78 1fx9B1 MET 8 HG2 -0.12 -0.07 -0.00 -0.04 2.63 2.40 1fx9B1 MET 8 HG3 -0.67 0.02 -0.02 -0.04 2.56 1.86 1fx9B1 MET 8 HE3 -0.26 -0.00 -0.06 -0.04 2.10 1.73 1fx9B1 ILE 9 H -0.16 0.59 -0.38 -0.55 8.25 7.75 1fx9B1 ILE 9 HA -0.16 0.03 0.43 -0.75 4.18 3.72 1fx9B1 ILE 9 HB -0.19 0.12 0.15 -0.04 1.89 1.93 1fx9B1 ILE 9 HG12 -0.40 0.00 -0.04 -0.04 1.49 1.01 1fx9B1 ILE 9 HG13 -0.58 -0.03 -0.06 -0.04 1.21 0.50 1fx9B1 ILE 9 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.75 1fx9B1 ILE 9 HD13 -0.75 -0.03 -0.15 -0.04 0.88 -0.10 1fx9B1 LYS 10 H -0.02 0.41 -0.13 -0.55 8.42 8.12 1fx9B1 LYS 10 HA 0.00 0.16 0.37 -0.75 4.32 4.10 1fx9B1 LYS 10 HB2 0.03 -0.01 0.17 -0.04 1.87 2.02 1fx9B1 LYS 10 HB3 0.02 -0.04 -0.04 -0.04 1.79 1.68 1fx9B1 LYS 10 HG2 -0.04 0.14 0.03 -0.04 1.46 1.54 1fx9B1 LYS 10 HG3 -0.01 -0.07 -0.04 -0.04 1.46 1.30 1fx9B1 LYS 10 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1fx9B1 LYS 10 HD3 0.03 -0.06 -0.14 -0.04 1.68 1.47 1fx9B1 LYS 10 HE2 0.05 0.05 -0.03 -0.04 2.99 3.02 1fx9B1 LYS 10 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1fx9B1 CYS 11 H 0.04 0.62 -0.18 -0.55 8.50 8.42 1fx9B1 CYS 11 HA 0.04 -0.00 0.41 -0.75 4.58 4.28 1fx9B1 CYS 11 HB2 0.13 -0.05 -0.05 -0.04 2.97 2.97 1fx9B1 CYS 11 HB3 0.08 0.08 0.08 -0.04 2.97 3.17 1fx9B1 ALA 12 H 0.00 0.58 -0.09 -0.55 8.40 8.33 1fx9B1 ALA 12 HA 0.01 0.07 0.33 -0.75 4.34 3.99 1fx9B1 ALA 12 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 1fx9B1 ILE 13 H 0.01 0.20 -1.06 -0.55 8.25 6.86 1fx9B1 ILE 13 HA 0.03 0.13 0.85 -0.75 4.18 4.43 1fx9B1 ILE 13 HB 0.08 0.13 0.08 -0.04 1.89 2.14 1fx9B1 ILE 13 HG12 0.07 0.09 -0.06 -0.04 1.49 1.55 1fx9B1 ILE 13 HG13 0.04 -0.03 -0.52 -0.04 1.21 0.65 1fx9B1 ILE 13 HG23 0.08 -0.07 -0.09 -0.04 0.93 0.80 1fx9B1 ILE 13 HD13 0.19 -0.04 -0.23 -0.04 0.88 0.77 1fx9B1 PRO 14 HA -0.00 0.17 0.42 -0.51 4.44 4.52 1fx9B1 PRO 14 HB2 -0.00 -0.06 0.10 -0.04 2.28 2.28 1fx9B1 PRO 14 HB3 0.00 -0.02 0.09 -0.04 2.02 2.04 1fx9B1 PRO 14 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1fx9B1 PRO 14 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1fx9B1 PRO 14 HD2 0.02 0.05 0.17 -0.04 3.68 3.88 1fx9B1 PRO 14 HD3 0.02 0.32 -0.20 -0.04 3.65 3.74 1fx9B1 GLY 15 H -0.01 0.09 -0.16 -0.55 8.43 7.81 1fx9B1 GLY 15 HA2 -0.04 0.06 0.35 -0.51 4.01 3.87 1fx9B1 GLY 15 HA3 -0.02 -0.05 0.28 -0.51 4.01 3.71 1fx9B1 SER 16 H -0.05 0.58 -0.53 -0.55 8.46 7.91 1fx9B1 SER 16 HA -0.05 -0.06 -0.04 -0.75 4.49 3.59 1fx9B1 SER 16 HB2 0.17 -0.16 -0.11 -0.04 3.95 3.81 1fx9B1 SER 16 HB3 0.09 0.04 -0.01 -0.04 3.93 4.01 1fx9B1 HIS 17 H -0.00 0.14 -0.01 -0.55 8.41 7.99 1fx9B1 HIS 17 HA 0.00 0.19 0.65 -0.75 4.63 4.72 1fx9B1 HIS 17 HB2 -0.08 0.00 0.16 -0.04 3.26 3.31 1fx9B1 HIS 17 HB3 -0.03 -0.10 0.11 -0.04 3.20 3.13 1fx9B1 HIS 17 HD2 -0.01 -0.07 0.04 -0.04 6.97 6.89 1fx9B1 HIS 17 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 1fx9B1 PRO 18 HA 0.35 0.10 0.17 -0.51 4.44 4.54 1fx9B1 PRO 18 HB2 0.01 -0.06 0.10 -0.04 2.28 2.29 1fx9B1 PRO 18 HB3 0.03 0.09 0.02 -0.04 2.02 2.12 1fx9B1 PRO 18 HG2 -0.00 0.13 0.04 -0.04 2.03 2.16 1fx9B1 PRO 18 HG3 0.05 0.11 -0.12 -0.04 2.03 2.04 1fx9B1 PRO 18 HD2 0.03 0.05 0.08 -0.04 3.68 3.79 1fx9B1 PRO 18 HD3 -0.03 0.38 -0.23 -0.04 3.65 3.74 1fx9B1 LEU 19 H 0.06 0.16 -0.03 -0.55 8.37 8.01 1fx9B1 LEU 19 HA 0.06 0.05 0.35 -0.75 4.35 4.05 1fx9B1 LEU 19 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 1fx9B1 LEU 19 HB3 0.04 0.06 -0.05 -0.04 1.64 1.65 1fx9B1 LEU 19 HG 0.03 -0.03 0.03 -0.04 1.64 1.64 1fx9B1 LEU 19 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1fx9B1 LEU 19 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1fx9B1 MET 20 H 0.06 0.00 -0.38 -0.55 8.47 7.61 1fx9B1 MET 20 HA 0.02 0.10 0.48 -0.75 4.52 4.36 1fx9B1 MET 20 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.10 1fx9B1 MET 20 HB3 0.05 -0.03 0.08 -0.04 2.03 2.09 1fx9B1 MET 20 HG2 -0.07 0.03 -0.25 -0.04 2.63 2.30 1fx9B1 MET 20 HG3 -0.03 0.03 -0.03 -0.04 2.56 2.49 1fx9B1 MET 20 HE3 -0.30 -0.01 0.00 -0.04 2.10 1.75 1fx9B1 ASP 21 H -0.05 0.70 0.06 -0.55 8.40 8.55 1fx9B1 ASP 21 HA -0.07 0.27 0.93 -0.75 4.63 5.00 1fx9B1 ASP 21 HB2 -0.72 -0.03 -0.01 -0.04 2.71 1.92 1fx9B1 ASP 21 HB3 -0.33 -0.04 -0.03 -0.04 2.70 2.26 1fx9B1 PHE 22 H 0.05 0.80 0.13 -0.55 8.34 8.76 1fx9B1 PHE 22 HA -0.07 0.20 0.90 -0.75 4.62 4.90 1fx9B1 PHE 22 HB2 0.01 -0.00 -0.00 -0.04 3.15 3.11 1fx9B1 PHE 22 HB3 -0.25 -0.07 -0.00 -0.04 3.06 2.70 1fx9B1 PHE 22 HD2 -0.27 -0.05 -0.06 -0.04 7.28 6.85 1fx9B1 PHE 22 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.19 1fx9B1 PHE 22 HZ 0.04 0.08 -0.13 -0.04 7.32 7.26 1fx9B1 ASN 23 H 0.11 0.19 -0.08 -0.55 8.53 8.20 1fx9B1 ASN 23 HA 0.12 -0.01 0.47 -0.75 4.76 4.58 1fx9B1 ASN 23 HB2 0.07 -0.14 0.12 -0.04 2.88 2.89 1fx9B1 ASN 23 HB3 0.06 0.29 0.11 -0.04 2.79 3.22 1fx9B1 ASN 23 HD21 0.05 -0.08 0.00 -0.04 7.03 6.96 1fx9B1 ASN 23 HD22 0.05 0.08 -0.07 -0.04 7.74 7.76 1fx9B1 ASN 24 H 0.09 0.04 0.25 -0.55 8.53 8.37 1fx9B1 ASN 24 HA 0.06 0.02 0.41 -0.75 4.76 4.50 1fx9B1 ASN 24 HB2 0.05 -0.09 -0.01 -0.04 2.88 2.78 1fx9B1 ASN 24 HB3 0.06 0.23 -0.08 -0.04 2.79 2.96 1fx9B1 ASN 24 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 1fx9B1 ASN 24 HD22 0.02 0.10 0.03 -0.04 7.74 7.86 1fx9B1 TYR 25 H 0.17 0.64 0.07 -0.55 8.29 8.62 1fx9B1 TYR 25 HA -0.02 0.06 0.83 -0.75 4.56 4.67 1fx9B1 TYR 25 HB2 -0.03 0.24 -0.15 -0.04 3.06 3.08 1fx9B1 TYR 25 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.94 1fx9B1 TYR 25 HD2 -0.18 0.00 -0.19 -0.04 7.15 6.74 1fx9B1 TYR 25 HE2 -0.53 -0.11 -0.11 -0.04 6.85 6.06 1fx9B1 GLY 26 H -0.51 0.67 0.20 -0.55 8.43 8.24 1fx9B1 GLY 26 HA2 -0.23 0.11 0.37 -0.51 4.01 3.74 1fx9B1 GLY 26 HA3 -0.04 -0.21 0.45 -0.51 4.01 3.70 1fx9B1 CYS 27 H 0.08 -0.07 0.22 -0.55 8.50 8.19 1fx9B1 CYS 27 HA -0.06 0.18 0.64 -0.75 4.58 4.58 1fx9B1 CYS 27 HB2 0.16 -0.15 -0.04 -0.04 2.97 2.90 1fx9B1 CYS 27 HB3 -0.15 0.30 0.02 -0.04 2.97 3.10 1fx9B1 TYR 28 H 0.24 -0.12 0.09 -0.55 8.29 7.95 1fx9B1 TYR 28 HA 0.05 0.39 1.02 -0.75 4.56 5.27 1fx9B1 TYR 28 HB2 0.06 -0.06 0.01 -0.04 3.06 3.03 1fx9B1 TYR 28 HB3 0.07 0.04 -0.20 -0.04 2.98 2.84 1fx9B1 TYR 28 HD2 0.03 -0.11 -0.16 -0.04 7.15 6.87 1fx9B1 TYR 28 HE2 0.02 0.04 -0.37 -0.04 6.85 6.49 1fx9B1 CYS 29 H 0.18 0.32 0.10 -0.55 8.50 8.56 1fx9B1 CYS 29 HA 0.17 0.09 0.74 -0.75 4.58 4.84 1fx9B1 CYS 29 HB2 0.21 -0.13 0.32 -0.04 2.97 3.32 1fx9B1 CYS 29 HB3 0.12 0.27 0.17 -0.04 2.97 3.48 1fx9B1 GLY 30 H 0.15 0.51 0.27 -0.55 8.43 8.82 1fx9B1 GLY 30 HA2 0.11 -0.07 0.33 -0.51 4.01 3.86 1fx9B1 GLY 30 HA3 0.08 0.04 0.62 -0.51 4.01 4.24 1fx9B1 LEU 31 H 0.06 0.06 0.14 -0.55 8.37 8.08 1fx9B1 LEU 31 HA 0.10 0.04 0.58 -0.75 4.35 4.32 1fx9B1 LEU 31 HB2 0.05 -0.02 0.13 -0.04 1.64 1.76 1fx9B1 LEU 31 HB3 0.05 0.02 -0.07 -0.04 1.64 1.60 1fx9B1 LEU 31 HG 0.08 -0.01 0.06 -0.04 1.64 1.73 1fx9B1 LEU 31 HD13 0.07 0.00 -0.03 -0.04 0.93 0.94 1fx9B1 LEU 31 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 1fx9B1 GLY 32 H 0.08 0.02 0.16 -0.55 8.43 8.14 1fx9B1 GLY 32 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 1fx9B1 GLY 32 HA3 0.01 -0.00 0.30 -0.51 4.01 3.80 1fx9B1 GLY 33 H -0.05 0.08 0.01 -0.55 8.43 7.92 1fx9B1 GLY 33 HA2 -0.44 0.29 0.64 -0.51 4.01 3.99 1fx9B1 GLY 33 HA3 -0.21 -0.00 0.27 -0.51 4.01 3.57 1fx9B1 SER 34 H -0.41 0.39 0.19 -0.55 8.46 8.08 1fx9B1 SER 34 HA -0.02 0.11 0.62 -0.75 4.49 4.44 1fx9B1 SER 34 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.96 1fx9B1 SER 34 HB3 -0.05 -0.04 -0.08 -0.04 3.93 3.73 1fx9B1 GLY 35 H 0.04 0.04 0.13 -0.55 8.43 8.09 1fx9B1 GLY 35 HA2 0.03 -0.04 0.32 -0.51 4.01 3.81 1fx9B1 GLY 35 HA3 0.01 0.16 0.61 -0.51 4.01 4.28 1fx9B1 THR 36 H 0.06 0.17 0.16 -0.55 8.28 8.12 1fx9B1 THR 36 HA 0.10 0.17 0.75 -0.75 4.39 4.65 1fx9B1 THR 36 HB 0.03 0.00 0.14 -0.04 4.32 4.46 1fx9B1 THR 36 HG23 0.02 0.05 -0.05 -0.04 1.22 1.20 1fx9B1 PRO 37 HA 0.16 -0.08 0.43 -0.51 4.44 4.44 1fx9B1 PRO 37 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.22 1fx9B1 PRO 37 HB3 -0.04 -0.12 -0.08 -0.04 2.02 1.74 1fx9B1 PRO 37 HG2 -0.22 0.04 0.00 -0.04 2.03 1.81 1fx9B1 PRO 37 HG3 -0.45 0.08 -0.07 -0.04 2.03 1.55 1fx9B1 PRO 37 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 1fx9B1 PRO 37 HD3 0.08 0.32 0.22 -0.04 3.65 4.23 1fx9B1 VAL 38 H -0.02 -0.07 0.24 -0.55 8.24 7.84 1fx9B1 VAL 38 HA -0.12 0.25 0.44 -0.75 4.13 3.95 1fx9B1 VAL 38 HB -0.77 0.04 0.10 -0.04 2.12 1.46 1fx9B1 VAL 38 HG13 -0.19 0.03 0.05 -0.04 0.97 0.81 1fx9B1 VAL 38 HG23 -0.33 -0.05 0.08 -0.04 0.95 0.62 1fx9B1 ASP 39 H -0.00 0.03 0.06 -0.55 8.40 7.94 1fx9B1 ASP 39 HA 0.03 0.23 0.45 -0.75 4.63 4.58 1fx9B1 ASP 39 HB2 0.11 -0.04 0.21 -0.04 2.71 2.95 1fx9B1 ASP 39 HB3 0.14 0.28 -0.06 -0.04 2.70 3.02 1fx9B1 GLU 40 H 0.05 0.25 0.16 -0.55 8.60 8.52 1fx9B1 GLU 40 HA 0.02 0.09 0.42 -0.75 4.29 4.07 1fx9B1 GLU 40 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 1fx9B1 GLU 40 HB3 0.04 0.04 0.19 -0.04 1.99 2.22 1fx9B1 GLU 40 HG2 0.03 0.01 -0.17 -0.04 2.34 2.17 1fx9B1 GLU 40 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1fx9B1 LEU 41 H 0.05 0.17 -0.10 -0.55 8.37 7.95 1fx9B1 LEU 41 HA -0.02 0.15 0.29 -0.75 4.35 4.01 1fx9B1 LEU 41 HB2 -0.09 0.22 -0.01 -0.04 1.64 1.72 1fx9B1 LEU 41 HB3 -0.04 -0.11 0.06 -0.04 1.64 1.51 1fx9B1 LEU 41 HG -0.44 -0.07 -0.32 -0.04 1.64 0.77 1fx9B1 LEU 41 HD13 -0.46 0.02 0.01 -0.04 0.93 0.45 1fx9B1 LEU 41 HD23 -0.98 0.03 -0.07 -0.04 0.89 -0.16 1fx9B1 ASP 42 H 0.12 0.04 -0.27 -0.55 8.40 7.74 1fx9B1 ASP 42 HA 0.14 0.11 0.52 -0.75 4.63 4.64 1fx9B1 ASP 42 HB2 0.11 -0.02 0.18 -0.04 2.71 2.95 1fx9B1 ASP 42 HB3 0.06 0.09 0.11 -0.04 2.70 2.92 1fx9B1 ARG 43 H 0.01 0.45 -0.21 -0.55 8.46 8.16 1fx9B1 ARG 43 HA -0.11 -0.03 0.36 -0.75 4.34 3.81 1fx9B1 ARG 43 HB2 -0.00 0.14 0.21 -0.04 1.90 2.20 1fx9B1 ARG 43 HB3 -0.03 -0.01 0.02 -0.04 1.80 1.74 1fx9B1 ARG 43 HG2 -0.08 -0.03 0.01 -0.04 1.67 1.52 1fx9B1 ARG 43 HG3 -0.03 0.03 -0.04 -0.04 1.67 1.58 1fx9B1 ARG 43 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.13 1fx9B1 ARG 43 HD3 -0.03 0.03 -0.06 -0.04 3.22 3.11 1fx9B1 CYS 44 H 0.04 0.49 -0.17 -0.55 8.50 8.31 1fx9B1 CYS 44 HA 0.08 0.02 0.52 -0.75 4.58 4.44 1fx9B1 CYS 44 HB2 0.14 0.25 0.10 -0.04 2.97 3.42 1fx9B1 CYS 44 HB3 0.36 -0.02 0.03 -0.04 2.97 3.29 1fx9B1 CYS 45 H 0.08 0.34 -0.35 -0.55 8.50 8.02 1fx9B1 CYS 45 HA 0.22 0.02 0.41 -0.75 4.58 4.48 1fx9B1 CYS 45 HB2 0.16 0.04 0.12 -0.04 2.97 3.24 1fx9B1 CYS 45 HB3 0.22 0.12 -0.32 -0.04 2.97 2.94 1fx9B1 GLU 46 H -0.07 0.61 0.08 -0.55 8.60 8.67 1fx9B1 GLU 46 HA -0.15 0.06 0.47 -0.75 4.29 3.92 1fx9B1 GLU 46 HB2 -0.82 -0.04 0.04 -0.04 2.09 1.23 1fx9B1 GLU 46 HB3 -0.30 0.04 0.09 -0.04 1.99 1.78 1fx9B1 GLU 46 HG2 -0.29 -0.03 -0.06 -0.04 2.34 1.91 1fx9B1 GLU 46 HG3 -1.43 0.03 -0.04 -0.04 2.34 0.86 1fx9B1 THR 47 H -0.03 0.79 -0.16 -0.55 8.28 8.32 1fx9B1 THR 47 HA -0.03 -0.04 0.34 -0.75 4.39 3.91 1fx9B1 THR 47 HB 0.02 0.14 0.18 -0.04 4.32 4.63 1fx9B1 THR 47 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.00 1fx9B1 HIS 48 H 0.12 0.60 -0.10 -0.55 8.41 8.48 1fx9B1 HIS 48 HA -0.14 -0.00 0.49 -0.75 4.63 4.22 1fx9B1 HIS 48 HB2 -0.06 0.11 0.17 -0.04 3.26 3.45 1fx9B1 HIS 48 HB3 -0.06 0.11 0.17 -0.04 3.20 3.38 1fx9B1 HIS 48 HD2 -0.39 0.30 -0.06 -0.04 6.97 6.77 1fx9B1 HIS 48 HE1 -1.08 -0.06 -0.10 -0.04 7.75 6.47 1fx9B1 ASP 49 H 0.08 0.67 -0.06 -0.55 8.40 8.54 1fx9B1 ASP 49 HA -0.05 -0.06 0.45 -0.75 4.63 4.21 1fx9B1 ASP 49 HB2 0.09 0.29 0.23 -0.04 2.71 3.28 1fx9B1 ASP 49 HB3 0.10 -0.08 -0.04 -0.04 2.70 2.64 1fx9B1 ASN 50 H -0.00 0.65 -0.16 -0.55 8.53 8.47 1fx9B1 ASN 50 HA 0.02 -0.03 0.51 -0.75 4.76 4.51 1fx9B1 ASN 50 HB2 -0.01 0.16 0.17 -0.04 2.88 3.16 1fx9B1 ASN 50 HB3 0.00 -0.08 0.05 -0.04 2.79 2.72 1fx9B1 ASN 50 HD21 -0.04 -0.04 -0.07 -0.04 7.03 6.84 1fx9B1 ASN 50 HD22 -0.04 -0.03 -0.11 -0.04 7.74 7.52 1fx9B1 CYS 51 H -0.05 0.49 -0.25 -0.55 8.50 8.14 1fx9B1 CYS 51 HA 0.09 -0.01 0.52 -0.75 4.58 4.42 1fx9B1 CYS 51 HB2 -0.07 0.12 0.16 -0.04 2.97 3.13 1fx9B1 CYS 51 HB3 -0.15 0.07 0.20 -0.04 2.97 3.05 1fx9B1 TYR 52 H -0.02 0.70 0.06 -0.55 8.29 8.48 1fx9B1 TYR 52 HA -0.13 -0.01 0.45 -0.75 4.56 4.12 1fx9B1 TYR 52 HB2 -0.18 0.14 0.17 -0.04 3.06 3.15 1fx9B1 TYR 52 HB3 -0.16 -0.07 0.04 -0.04 2.98 2.75 1fx9B1 TYR 52 HD2 -0.41 -0.04 -0.07 -0.04 7.15 6.59 1fx9B1 TYR 52 HE2 -1.22 -0.03 -0.11 -0.04 6.85 5.44 1fx9B1 ARG 53 H 0.06 0.48 -0.32 -0.55 8.46 8.13 1fx9B1 ARG 53 HA 0.00 0.01 0.49 -0.75 4.34 4.10 1fx9B1 ARG 53 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 1fx9B1 ARG 53 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 1fx9B1 ARG 53 HG2 0.04 -0.09 0.03 -0.04 1.67 1.61 1fx9B1 ARG 53 HG3 0.04 0.34 0.08 -0.04 1.67 2.08 1fx9B1 ARG 53 HD2 0.03 -0.04 0.00 -0.04 3.22 3.17 1fx9B1 ARG 53 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 1fx9B1 ASP 54 H 0.03 0.59 -0.03 -0.55 8.40 8.44 1fx9B1 ASP 54 HA -0.05 0.01 0.44 -0.75 4.63 4.27 1fx9B1 ASP 54 HB2 0.15 0.19 0.22 -0.04 2.71 3.24 1fx9B1 ASP 54 HB3 0.04 -0.09 -0.03 -0.04 2.70 2.59 1fx9B1 ALA 55 H -0.04 0.41 -0.51 -0.55 8.40 7.72 1fx9B1 ALA 55 HA -0.52 -0.04 0.49 -0.75 4.34 3.51 1fx9B1 ALA 55 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 1fx9B1 LYS 56 H -0.09 0.46 0.01 -0.55 8.42 8.24 1fx9B1 LYS 56 HA -0.10 0.11 0.64 -0.75 4.32 4.21 1fx9B1 LYS 56 HB2 -0.05 0.08 0.18 -0.04 1.87 2.04 1fx9B1 LYS 56 HB3 -0.05 -0.05 0.14 -0.04 1.79 1.79 1fx9B1 LYS 56 HG2 -0.05 0.05 0.11 -0.04 1.46 1.53 1fx9B1 LYS 56 HG3 -0.08 0.04 0.13 -0.04 1.46 1.50 1fx9B1 LYS 56 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1fx9B1 LYS 56 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 1fx9B1 LYS 56 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1fx9B1 LYS 56 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.94 1fx9B1 ASN 57 H -0.13 0.26 -0.70 -0.55 8.53 7.41 1fx9B1 ASN 57 HA -0.09 0.20 0.90 -0.75 4.76 5.02 1fx9B1 ASN 57 HB2 -0.08 0.05 0.07 -0.04 2.88 2.88 1fx9B1 ASN 57 HB3 -0.07 -0.10 0.15 -0.04 2.79 2.73 1fx9B1 ASN 57 HD21 -0.04 -0.07 -0.09 -0.04 7.03 6.79 1fx9B1 ASN 57 HD22 -0.06 0.13 -0.05 -0.04 7.74 7.73 1fx9B1 LEU 58 H -0.19 0.37 -0.42 -0.55 8.37 7.58 1fx9B1 LEU 58 HA -0.20 0.09 0.63 -0.75 4.35 4.12 1fx9B1 LEU 58 HB2 -0.39 0.22 0.27 -0.04 1.64 1.69 1fx9B1 LEU 58 HB3 -0.26 -0.29 -0.00 -0.04 1.64 1.04 1fx9B1 LEU 58 HG -0.86 0.16 -0.03 -0.04 1.64 0.88 1fx9B1 LEU 58 HD13 -0.53 -0.04 -0.06 -0.04 0.93 0.27 1fx9B1 LEU 58 HD23 -0.22 -0.04 0.07 -0.04 0.89 0.66 1fx9B1 ASP 59 H -0.12 0.18 0.20 -0.55 8.40 8.12 1fx9B1 ASP 59 HA -0.11 0.17 0.39 -0.75 4.63 4.33 1fx9B1 ASP 59 HB2 -0.08 0.08 0.13 -0.04 2.71 2.81 1fx9B1 ASP 59 HB3 -0.07 -0.05 0.16 -0.04 2.70 2.70 1fx9B1 SER 60 H -0.10 0.09 -0.12 -0.55 8.46 7.78 1fx9B1 SER 60 HA -0.03 0.09 0.43 -0.75 4.49 4.23 1fx9B1 SER 60 HB2 -0.07 0.07 -0.14 -0.04 3.95 3.77 1fx9B1 SER 60 HB3 -0.01 -0.15 0.10 -0.04 3.93 3.83 1fx9B1 CYS 61 H -0.12 0.45 -0.73 -0.55 8.50 7.55 1fx9B1 CYS 61 HA -0.03 0.05 0.88 -0.75 4.58 4.73 1fx9B1 CYS 61 HB2 -0.15 0.26 0.17 -0.04 2.97 3.20 1fx9B1 CYS 61 HB3 -0.09 0.03 0.24 -0.04 2.97 3.11 1fx9B1 LYS 62 H -0.13 0.37 -0.22 -0.55 8.42 7.88 1fx9B1 LYS 62 HA -0.16 0.17 0.20 -0.75 4.32 3.78 1fx9B1 LYS 62 HB2 -0.38 -0.03 0.06 -0.04 1.87 1.48 1fx9B1 LYS 62 HB3 -0.22 0.02 0.15 -0.04 1.79 1.69 1fx9B1 LYS 62 HG2 -0.24 0.25 0.16 -0.04 1.46 1.59 1fx9B1 LYS 62 HG3 -0.92 -0.08 -0.06 -0.04 1.46 0.36 1fx9B1 LYS 62 HD2 -0.27 -0.02 0.04 -0.04 1.69 1.41 1fx9B1 LYS 62 HD3 -0.19 -0.02 0.05 -0.04 1.68 1.48 1fx9B1 LYS 62 HE2 -0.55 -0.03 -0.02 -0.04 2.99 2.35 1fx9B1 LYS 62 HE3 -0.82 0.00 -0.04 -0.04 2.99 2.09 1fx9B1 PHE 63 H 0.01 0.03 -0.41 -0.55 8.34 7.42 1fx9B1 PHE 63 HA -0.02 0.21 0.69 -0.75 4.62 4.74 1fx9B1 PHE 63 HB2 -0.01 -0.03 -0.02 -0.04 3.15 3.05 1fx9B1 PHE 63 HB3 -0.01 -0.01 0.12 -0.04 3.06 3.13 1fx9B1 PHE 63 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.24 1fx9B1 PHE 63 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.31 1fx9B1 PHE 63 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.25 1fx9B1 LEU 64 H 0.02 0.43 -0.40 -0.55 8.37 7.87 1fx9B1 LEU 64 HA 0.04 0.02 0.67 -0.75 4.35 4.33 1fx9B1 LEU 64 HB2 0.00 -0.14 0.06 -0.04 1.64 1.52 1fx9B1 LEU 64 HB3 -0.03 0.29 0.25 -0.04 1.64 2.11 1fx9B1 LEU 64 HG -0.03 0.13 -0.24 -0.04 1.64 1.46 1fx9B1 LEU 64 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.66 1fx9B1 LEU 64 HD23 -0.09 -0.03 -0.10 -0.04 0.89 0.63 1fx9B1 VAL 65 H 0.04 0.26 -0.10 -0.55 8.24 7.89 1fx9B1 VAL 65 HA 0.00 0.19 0.67 -0.75 4.13 4.23 1fx9B1 VAL 65 HB 0.03 -0.04 0.16 -0.04 2.12 2.22 1fx9B1 VAL 65 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 1fx9B1 VAL 65 HG23 0.07 0.04 0.04 -0.04 0.95 1.05 1fx9B1 ASP 66 H -0.00 0.49 0.05 -0.55 8.40 8.39 1fx9B1 ASP 66 HA 0.02 0.02 0.34 -0.75 4.63 4.25 1fx9B1 ASP 66 HB2 0.02 0.12 -0.50 -0.04 2.71 2.32 1fx9B1 ASP 66 HB3 0.02 0.04 -0.15 -0.04 2.70 2.58 1fx9B1 ASN 67 H 0.04 0.09 0.12 -0.55 8.53 8.23 1fx9B1 ASN 67 HA -0.02 0.25 0.52 -0.75 4.76 4.76 1fx9B1 ASN 67 HB2 0.07 0.07 0.09 -0.04 2.88 3.07 1fx9B1 ASN 67 HB3 0.09 -0.03 0.15 -0.04 2.79 2.96 1fx9B1 ASN 67 HD21 0.15 0.02 0.03 -0.04 7.03 7.19 1fx9B1 ASN 67 HD22 0.09 0.06 0.05 -0.04 7.74 7.90 1fx9B1 PRO 68 HA -0.20 0.10 0.37 -0.51 4.44 4.20 1fx9B1 PRO 68 HB2 -1.89 0.01 -0.00 -0.04 2.28 0.35 1fx9B1 PRO 68 HB3 -0.72 0.03 0.11 -0.04 2.02 1.41 1fx9B1 PRO 68 HG2 -0.49 0.10 0.16 -0.04 2.03 1.75 1fx9B1 PRO 68 HG3 -0.29 0.11 0.08 -0.04 2.03 1.89 1fx9B1 PRO 68 HD2 -0.15 0.05 0.20 -0.04 3.68 3.74 1fx9B1 PRO 68 HD3 -0.11 0.23 0.27 -0.04 3.65 3.99 1fx9B1 TYR 69 H 0.04 0.09 -0.37 -0.55 8.29 7.50 1fx9B1 TYR 69 HA 0.13 0.16 0.49 -0.75 4.56 4.60 1fx9B1 TYR 69 HB2 0.16 0.01 0.03 -0.04 3.06 3.22 1fx9B1 TYR 69 HB3 0.16 -0.08 0.05 -0.04 2.98 3.06 1fx9B1 TYR 69 HD2 0.25 0.00 -0.05 -0.04 7.15 7.31 1fx9B1 TYR 69 HE2 0.17 0.04 -0.05 -0.04 6.85 6.96 1fx9B1 THR 70 H 0.08 0.52 -0.33 -0.55 8.28 8.00 1fx9B1 THR 70 HA 0.12 0.06 0.55 -0.75 4.39 4.36 1fx9B1 THR 70 HB 0.08 -0.02 0.11 -0.04 4.32 4.45 1fx9B1 THR 70 HG23 0.10 0.02 0.00 -0.04 1.22 1.30 1fx9B1 GLU 71 H 0.02 0.32 -0.49 -0.55 8.60 7.90 1fx9B1 GLU 71 HA 0.02 0.03 0.53 -0.75 4.29 4.12 1fx9B1 GLU 71 HB2 -0.02 -0.04 -0.03 -0.04 2.09 1.95 1fx9B1 GLU 71 HB3 -0.03 0.21 0.14 -0.04 1.99 2.27 1fx9B1 GLU 71 HG2 0.01 -0.03 -0.15 -0.04 2.34 2.13 1fx9B1 GLU 71 HG3 0.06 0.06 -0.41 -0.04 2.34 2.00 1fx9B1 SER 72 H 0.02 0.10 0.17 -0.55 8.46 8.21 1fx9B1 SER 72 HA -0.25 0.32 0.82 -0.75 4.49 4.63 1fx9B1 SER 72 HB2 0.06 0.01 0.07 -0.04 3.95 4.05 1fx9B1 SER 72 HB3 0.04 -0.04 0.03 -0.04 3.93 3.92 1fx9B1 TYR 73 H -0.57 0.24 0.19 -0.55 8.29 7.60 1fx9B1 TYR 73 HA 0.01 0.14 0.89 -0.75 4.56 4.85 1fx9B1 TYR 73 HB2 -0.00 -0.07 0.06 -0.04 3.06 3.01 1fx9B1 TYR 73 HB3 -0.02 0.02 -0.06 -0.04 2.98 2.89 1fx9B1 TYR 73 HD2 -0.03 -0.02 -0.35 -0.04 7.15 6.70 1fx9B1 TYR 73 HE2 -0.20 -0.01 -0.17 -0.04 6.85 6.42 1fx9B1 SER 74 H 0.20 0.14 0.14 -0.55 8.46 8.39 1fx9B1 SER 74 HA 0.15 0.21 0.97 -0.75 4.49 5.06 1fx9B1 SER 74 HB2 0.09 0.02 -0.01 -0.04 3.95 4.00 1fx9B1 SER 74 HB3 0.08 -0.06 0.12 -0.04 3.93 4.04 1fx9B1 TYR 75 H 0.17 0.29 0.25 -0.55 8.29 8.45 1fx9B1 TYR 75 HA 0.02 0.22 1.01 -0.75 4.56 5.06 1fx9B1 TYR 75 HB2 0.02 0.05 0.07 -0.04 3.06 3.16 1fx9B1 TYR 75 HB3 0.20 -0.05 -0.29 -0.04 2.98 2.80 1fx9B1 TYR 75 HD2 -0.03 -0.00 -0.06 -0.04 7.15 7.02 1fx9B1 TYR 75 HE2 -0.06 -0.00 -0.17 -0.04 6.85 6.58 1fx9B1 SER 76 H 0.04 0.45 0.39 -0.55 8.46 8.80 1fx9B1 SER 76 HA -0.54 0.14 0.78 -0.75 4.49 4.11 1fx9B1 SER 76 HB2 -0.10 0.07 -0.01 -0.04 3.95 3.87 1fx9B1 SER 76 HB3 -0.12 0.06 -0.05 -0.04 3.93 3.77 1fx9B1 CYS 77 H -0.18 0.21 0.17 -0.55 8.50 8.16 1fx9B1 CYS 77 HA 0.05 0.32 0.97 -0.75 4.58 5.17 1fx9B1 CYS 77 HB2 0.16 -0.01 -0.12 -0.04 2.97 2.97 1fx9B1 CYS 77 HB3 0.01 -0.01 0.06 -0.04 2.97 2.98 1fx9B1 SER 78 H 0.02 0.83 0.16 -0.55 8.46 8.92 1fx9B1 SER 78 HA 0.00 0.08 0.67 -0.75 4.49 4.48 1fx9B1 SER 78 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.94 1fx9B1 SER 78 HB3 -0.00 -0.00 -0.03 -0.04 3.93 3.86 1fx9B1 ASN 79 H 0.01 0.18 0.10 -0.55 8.53 8.27 1fx9B1 ASN 79 HA 0.01 0.06 0.35 -0.75 4.76 4.42 1fx9B1 ASN 79 HB2 0.00 -0.05 -0.14 -0.04 2.88 2.65 1fx9B1 ASN 79 HB3 0.00 0.12 0.16 -0.04 2.79 3.03 1fx9B1 ASN 79 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1fx9B1 ASN 79 HD22 0.00 -0.04 0.05 -0.04 7.74 7.71 1fx9B1 THR 80 H 0.02 0.03 -0.23 -0.55 8.28 7.55 1fx9B1 THR 80 HA 0.02 0.18 0.08 -0.75 4.39 3.92 1fx9B1 THR 80 HB 0.01 0.07 0.19 -0.04 4.32 4.55 1fx9B1 THR 80 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 1fx9B1 GLU 81 H 0.02 0.35 -0.73 -0.55 8.60 7.69 1fx9B1 GLU 81 HA 0.01 0.17 0.91 -0.75 4.29 4.63 1fx9B1 GLU 81 HB2 0.01 0.39 0.15 -0.04 2.09 2.60 1fx9B1 GLU 81 HB3 0.01 -0.09 -0.07 -0.04 1.99 1.79 1fx9B1 GLU 81 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.27 1fx9B1 GLU 81 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 1fx9B1 ILE 82 H 0.03 0.24 0.13 -0.55 8.25 8.10 1fx9B1 ILE 82 HA 0.14 0.24 0.81 -0.75 4.18 4.62 1fx9B1 ILE 82 HB 0.02 0.01 0.14 -0.04 1.89 2.02 1fx9B1 ILE 82 HG12 0.10 -0.05 0.01 -0.04 1.49 1.50 1fx9B1 ILE 82 HG13 0.08 -0.05 -0.14 -0.04 1.21 1.05 1fx9B1 ILE 82 HG23 0.11 -0.03 -0.16 -0.04 0.93 0.81 1fx9B1 ILE 82 HD13 -0.02 0.06 0.03 -0.04 0.88 0.91 1fx9B1 THR 83 H 0.13 0.69 0.40 -0.55 8.28 8.95 1fx9B1 THR 83 HA 0.01 0.18 0.92 -0.75 4.39 4.75 1fx9B1 THR 83 HB 0.00 -0.08 0.06 -0.04 4.32 4.27 1fx9B1 THR 83 HG23 0.00 -0.02 -0.33 -0.04 1.22 0.83 1fx9B1 CYS 84 H -0.02 0.21 0.08 -0.55 8.50 8.24 1fx9B1 CYS 84 HA 0.01 0.17 0.89 -0.75 4.58 4.90 1fx9B1 CYS 84 HB2 -0.07 -0.00 0.13 -0.04 2.97 2.98 1fx9B1 CYS 84 HB3 -0.10 0.06 0.03 -0.04 2.97 2.91 1fx9B1 ASN 85 H 0.05 0.53 0.20 -0.55 8.53 8.76 1fx9B1 ASN 85 HA 0.01 0.02 0.28 -0.75 4.76 4.32 1fx9B1 ASN 85 HB2 0.03 0.06 -0.08 -0.04 2.88 2.85 1fx9B1 ASN 85 HB3 0.05 0.04 0.06 -0.04 2.79 2.90 1fx9B1 ASN 85 HD21 0.02 0.05 -0.07 -0.04 7.03 7.00 1fx9B1 ASN 85 HD22 0.04 0.03 -0.07 -0.04 7.74 7.70 1fx9B1 SER 86 H 0.00 0.15 0.18 -0.55 8.46 8.24 1fx9B1 SER 86 HA -0.00 0.13 0.33 -0.75 4.49 4.20 1fx9B1 SER 86 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 1fx9B1 SER 86 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1fx9B1 LYS 87 H 0.01 -0.02 -0.51 -0.55 8.42 7.35 1fx9B1 LYS 87 HA 0.01 0.19 0.61 -0.75 4.32 4.38 1fx9B1 LYS 87 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 1fx9B1 LYS 87 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.71 1fx9B1 LYS 87 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 1fx9B1 LYS 87 HG3 0.02 0.02 0.16 -0.04 1.46 1.62 1fx9B1 LYS 87 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1fx9B1 LYS 87 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1fx9B1 LYS 87 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1fx9B1 LYS 87 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1fx9B1 ASN 88 H 0.02 0.50 -0.37 -0.55 8.53 8.13 1fx9B1 ASN 88 HA 0.04 -0.07 0.46 -0.75 4.76 4.44 1fx9B1 ASN 88 HB2 0.01 0.15 0.08 -0.04 2.88 3.07 1fx9B1 ASN 88 HB3 0.03 -0.05 -0.06 -0.04 2.79 2.67 1fx9B1 ASN 88 HD21 0.06 0.22 0.20 -0.04 7.03 7.46 1fx9B1 ASN 88 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 1fx9B1 ASN 89 H 0.04 0.05 0.21 -0.55 8.53 8.27 1fx9B1 ASN 89 HA 0.03 0.19 0.57 -0.75 4.76 4.79 1fx9B1 ASN 89 HB2 0.04 -0.03 0.17 -0.04 2.88 3.02 1fx9B1 ASN 89 HB3 0.03 -0.09 0.19 -0.04 2.79 2.88 1fx9B1 ASN 89 HD21 0.02 0.04 0.05 -0.04 7.03 7.09 1fx9B1 ASN 89 HD22 0.02 -0.02 0.07 -0.04 7.74 7.77 1fx9B1 ALA 90 H 0.03 0.17 0.16 -0.55 8.40 8.21 1fx9B1 ALA 90 HA 0.04 0.16 0.14 -0.75 4.34 3.93 1fx9B1 ALA 90 HB3 0.03 0.03 0.13 -0.04 1.41 1.55 1fx9B1 CYS 91 H 0.03 0.20 0.00 -0.55 8.50 8.19 1fx9B1 CYS 91 HA 0.02 0.05 0.33 -0.75 4.58 4.22 1fx9B1 CYS 91 HB2 0.00 0.33 0.03 -0.04 2.97 3.29 1fx9B1 CYS 91 HB3 0.03 -0.05 0.03 -0.04 2.97 2.94 1fx9B1 GLU 92 H 0.05 0.04 -0.41 -0.55 8.60 7.73 1fx9B1 GLU 92 HA 0.10 0.10 0.26 -0.75 4.29 3.99 1fx9B1 GLU 92 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 1fx9B1 GLU 92 HB3 0.12 -0.07 0.05 -0.04 1.99 2.06 1fx9B1 GLU 92 HG2 0.08 -0.01 0.12 -0.04 2.34 2.49 1fx9B1 GLU 92 HG3 0.09 0.25 0.03 -0.04 2.34 2.67 1fx9B1 ALA 93 H 0.03 0.72 -0.19 -0.55 8.40 8.42 1fx9B1 ALA 93 HA -0.07 -0.03 0.31 -0.75 4.34 3.80 1fx9B1 ALA 93 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 1fx9B1 PHE 94 H 0.12 0.64 -0.24 -0.55 8.34 8.31 1fx9B1 PHE 94 HA -0.08 0.00 0.31 -0.75 4.62 4.10 1fx9B1 PHE 94 HB2 -0.06 0.00 0.05 -0.04 3.15 3.11 1fx9B1 PHE 94 HB3 -0.08 0.05 0.12 -0.04 3.06 3.11 1fx9B1 PHE 94 HD2 -0.08 -0.00 -0.16 -0.04 7.28 7.00 1fx9B1 PHE 94 HE2 -0.06 0.07 -0.05 -0.04 7.38 7.31 1fx9B1 PHE 94 HZ -0.05 0.01 -0.06 -0.04 7.32 7.18 1fx9B1 ILE 95 H 0.07 0.67 -0.05 -0.55 8.25 8.40 1fx9B1 ILE 95 HA -0.03 -0.02 0.31 -0.75 4.18 3.69 1fx9B1 ILE 95 HB 0.09 0.05 0.11 -0.04 1.89 2.09 1fx9B1 ILE 95 HG12 0.01 0.31 0.05 -0.04 1.49 1.83 1fx9B1 ILE 95 HG13 -0.07 -0.03 0.00 -0.04 1.21 1.07 1fx9B1 ILE 95 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 1fx9B1 ILE 95 HD13 -0.14 -0.04 -0.01 -0.04 0.88 0.66 1fx9B1 CYS 96 H -0.30 0.69 -0.09 -0.55 8.50 8.25 1fx9B1 CYS 96 HA -1.37 -0.01 0.37 -0.75 4.58 2.81 1fx9B1 CYS 96 HB2 -0.76 0.04 0.08 -0.04 2.97 2.29 1fx9B1 CYS 96 HB3 -0.36 0.13 0.09 -0.04 2.97 2.79 1fx9B1 ASN 97 H -0.28 0.60 -0.28 -0.55 8.53 8.03 1fx9B1 ASN 97 HA -0.21 -0.06 0.46 -0.75 4.76 4.20 1fx9B1 ASN 97 HB2 -0.34 0.20 0.16 -0.04 2.88 2.85 1fx9B1 ASN 97 HB3 -0.26 -0.06 -0.00 -0.04 2.79 2.42 1fx9B1 ASN 97 HD21 -0.12 -0.07 -0.01 -0.04 7.03 6.80 1fx9B1 ASN 97 HD22 -0.17 0.21 -0.01 -0.04 7.74 7.73 1fx9B1 CYS 98 H -0.25 0.52 -0.08 -0.55 8.50 8.14 1fx9B1 CYS 98 HA -0.18 -0.00 0.46 -0.75 4.58 4.10 1fx9B1 CYS 98 HB2 -0.02 0.19 0.13 -0.04 2.97 3.23 1fx9B1 CYS 98 HB3 -0.23 -0.07 -0.00 -0.04 2.97 2.63 1fx9B1 ASP 99 H -0.15 0.50 -0.31 -0.55 8.40 7.90 1fx9B1 ASP 99 HA -0.27 0.01 0.42 -0.75 4.63 4.04 1fx9B1 ASP 99 HB2 -0.14 0.15 0.16 -0.04 2.71 2.84 1fx9B1 ASP 99 HB3 0.01 -0.08 -0.01 -0.04 2.70 2.58 1fx9B1 ARG 100 H -0.16 0.61 0.09 -0.55 8.46 8.45 1fx9B1 ARG 100 HA -0.08 -0.02 0.21 -0.75 4.34 3.69 1fx9B1 ARG 100 HB2 -0.07 0.00 0.02 -0.04 1.90 1.82 1fx9B1 ARG 100 HB3 -0.08 -0.04 0.04 -0.04 1.80 1.67 1fx9B1 ARG 100 HG2 -0.16 0.19 0.11 -0.04 1.67 1.77 1fx9B1 ARG 100 HG3 -0.11 0.04 -0.02 -0.04 1.67 1.54 1fx9B1 ARG 100 HD2 -0.07 -0.08 -0.15 -0.04 3.22 2.87 1fx9B1 ARG 100 HD3 -0.10 -0.02 -0.05 -0.04 3.22 3.01 1fx9B1 ASN 101 H -0.12 0.52 -0.37 -0.55 8.53 8.02 1fx9B1 ASN 101 HA -0.08 0.01 0.44 -0.75 4.76 4.37 1fx9B1 ASN 101 HB2 -0.10 0.19 0.11 -0.04 2.88 3.04 1fx9B1 ASN 101 HB3 -0.07 -0.06 -0.01 -0.04 2.79 2.61 1fx9B1 ASN 101 HD21 -0.13 -0.07 -0.04 -0.04 7.03 6.75 1fx9B1 ASN 101 HD22 -0.14 -0.00 -0.07 -0.04 7.74 7.49 1fx9B1 ALA 102 H -0.10 0.52 -0.15 -0.55 8.40 8.12 1fx9B1 ALA 102 HA -0.09 0.00 0.59 -0.75 4.34 4.09 1fx9B1 ALA 102 HB3 -0.16 0.02 0.14 -0.04 1.41 1.36 1fx9B1 ALA 103 H -0.18 0.62 -0.06 -0.55 8.40 8.24 1fx9B1 ALA 103 HA -0.66 0.01 0.36 -0.75 4.34 3.29 1fx9B1 ALA 103 HB3 -0.12 0.02 -0.10 -0.04 1.41 1.17 1fx9B1 ILE 104 H -0.11 0.88 0.04 -0.55 8.25 8.50 1fx9B1 ILE 104 HA -0.04 0.06 0.55 -0.75 4.18 4.00 1fx9B1 ILE 104 HB -0.06 0.13 0.22 -0.04 1.89 2.14 1fx9B1 ILE 104 HG12 -0.02 -0.01 0.08 -0.04 1.49 1.49 1fx9B1 ILE 104 HG13 -0.04 -0.03 0.11 -0.04 1.21 1.21 1fx9B1 ILE 104 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.71 1fx9B1 ILE 104 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 1fx9B1 CYS 105 H -0.07 0.43 -0.35 -0.55 8.50 7.97 1fx9B1 CYS 105 HA 0.03 -0.03 0.33 -0.75 4.58 4.16 1fx9B1 CYS 105 HB2 0.01 0.27 0.23 -0.04 2.97 3.44 1fx9B1 CYS 105 HB3 0.09 0.08 0.21 -0.04 2.97 3.31 1fx9B1 PHE 106 H 0.07 0.68 -0.08 -0.55 8.34 8.46 1fx9B1 PHE 106 HA -0.12 -0.07 0.43 -0.75 4.62 4.10 1fx9B1 PHE 106 HB2 -0.36 0.20 0.08 -0.04 3.15 3.02 1fx9B1 PHE 106 HB3 -0.75 -0.06 -0.05 -0.04 3.06 2.16 1fx9B1 PHE 106 HD2 -0.92 -0.08 -0.02 -0.04 7.28 6.21 1fx9B1 PHE 106 HE2 -0.26 -0.08 -0.15 -0.04 7.38 6.86 1fx9B1 PHE 106 HZ -0.01 -0.04 -0.10 -0.04 7.32 7.12 1fx9B1 SER 107 H 0.05 0.39 -0.48 -0.55 8.46 7.87 1fx9B1 SER 107 HA 0.10 -0.00 0.33 -0.75 4.49 4.16 1fx9B1 SER 107 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 1fx9B1 SER 107 HB3 0.01 0.04 0.11 -0.04 3.93 4.06 1fx9B1 LYS 108 H 0.06 0.28 -0.24 -0.55 8.42 7.96 1fx9B1 LYS 108 HA 0.04 0.15 0.87 -0.75 4.32 4.63 1fx9B1 LYS 108 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 1fx9B1 LYS 108 HB3 0.03 -0.10 0.10 -0.04 1.79 1.77 1fx9B1 LYS 108 HG2 0.02 0.14 -0.08 -0.04 1.46 1.50 1fx9B1 LYS 108 HG3 0.01 -0.08 -0.03 -0.04 1.46 1.33 1fx9B1 LYS 108 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.57 1fx9B1 LYS 108 HD3 0.03 0.02 0.03 -0.04 1.68 1.71 1fx9B1 LYS 108 HE2 0.02 0.06 -0.07 -0.04 2.99 2.96 1fx9B1 LYS 108 HE3 0.02 0.00 -0.27 -0.04 2.99 2.70 1fx9B1 ALA 109 H 0.08 0.33 -0.15 -0.55 8.40 8.11 1fx9B1 ALA 109 HA 0.05 0.04 0.68 -0.75 4.34 4.35 1fx9B1 ALA 109 HB3 0.05 -0.05 0.00 -0.04 1.41 1.37 1fx9B1 PRO 110 HA 0.08 0.13 0.52 -0.51 4.44 4.67 1fx9B1 PRO 110 HB2 0.06 -0.03 -0.08 -0.04 2.28 2.20 1fx9B1 PRO 110 HB3 0.05 0.07 0.09 -0.04 2.02 2.19 1fx9B1 PRO 110 HG2 0.06 -0.13 0.12 -0.04 2.03 2.04 1fx9B1 PRO 110 HG3 0.04 0.07 0.11 -0.04 2.03 2.21 1fx9B1 PRO 110 HD2 0.05 -0.12 0.26 -0.04 3.68 3.83 1fx9B1 PRO 110 HD3 0.04 0.30 0.27 -0.04 3.65 4.22 1fx9B1 TYR 111 H 0.17 0.20 0.15 -0.55 8.29 8.25 1fx9B1 TYR 111 HA -0.02 0.10 0.84 -0.75 4.56 4.73 1fx9B1 TYR 111 HB2 -0.03 0.14 0.02 -0.04 3.06 3.14 1fx9B1 TYR 111 HB3 -0.02 -0.03 0.13 -0.04 2.98 3.02 1fx9B1 TYR 111 HD2 -0.13 -0.04 -0.23 -0.04 7.15 6.70 1fx9B1 TYR 111 HE2 -0.33 0.10 -0.09 -0.04 6.85 6.49 1fx9B1 ASN 112 H 0.02 0.22 0.06 -0.55 8.53 8.29 1fx9B1 ASN 112 HA 0.01 0.12 0.78 -0.75 4.76 4.92 1fx9B1 ASN 112 HB2 0.01 -0.02 0.14 -0.04 2.88 2.96 1fx9B1 ASN 112 HB3 -0.30 -0.00 0.03 -0.04 2.79 2.48 1fx9B1 ASN 112 HD21 0.09 0.02 -0.06 -0.04 7.03 7.04 1fx9B1 ASN 112 HD22 0.23 -0.08 -0.01 -0.04 7.74 7.84 1fx9B1 LYS 113 H 0.07 0.28 0.12 -0.55 8.42 8.33 1fx9B1 LYS 113 HA 0.19 0.13 0.35 -0.75 4.32 4.24 1fx9B1 LYS 113 HB2 0.04 -0.02 0.17 -0.04 1.87 2.03 1fx9B1 LYS 113 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 1fx9B1 LYS 113 HG2 0.06 0.04 0.04 -0.04 1.46 1.55 1fx9B1 LYS 113 HG3 0.17 0.02 0.06 -0.04 1.46 1.67 1fx9B1 LYS 113 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 1fx9B1 LYS 113 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1fx9B1 LYS 113 HE2 0.10 0.00 0.01 -0.04 2.99 3.07 1fx9B1 LYS 113 HE3 0.04 0.00 0.04 -0.04 2.99 3.04 1fx9B1 GLU 114 H -0.15 0.03 -0.32 -0.55 8.60 7.61 1fx9B1 GLU 114 HA -0.09 0.14 0.26 -0.75 4.29 3.85 1fx9B1 GLU 114 HB2 -0.30 0.03 -0.07 -0.04 2.09 1.71 1fx9B1 GLU 114 HB3 -0.12 0.04 0.10 -0.04 1.99 1.97 1fx9B1 GLU 114 HG2 -0.12 0.05 0.02 -0.04 2.34 2.25 1fx9B1 GLU 114 HG3 -0.10 -0.05 0.05 -0.04 2.34 2.19 1fx9B1 HIS 115 H -0.25 0.47 -0.54 -0.55 8.41 7.56 1fx9B1 HIS 115 HA -0.28 0.18 0.79 -0.75 4.63 4.57 1fx9B1 HIS 115 HB2 -0.57 0.15 0.09 -0.04 3.26 2.90 1fx9B1 HIS 115 HB3 -0.67 -0.18 0.14 -0.04 3.20 2.45 1fx9B1 HIS 115 HD2 -0.17 0.21 -0.17 -0.04 6.97 6.79 1fx9B1 HIS 115 HE1 -0.04 0.06 -0.02 -0.04 7.75 7.71 1fx9B1 LYS 116 H -0.17 0.41 -0.22 -0.55 8.42 7.89 1fx9B1 LYS 116 HA -0.19 0.02 0.68 -0.75 4.32 4.07 1fx9B1 LYS 116 HB2 0.10 -0.10 0.16 -0.04 1.87 1.99 1fx9B1 LYS 116 HB3 0.01 0.11 0.18 -0.04 1.79 2.06 1fx9B1 LYS 116 HG2 0.04 -0.01 -0.12 -0.04 1.46 1.32 1fx9B1 LYS 116 HG3 0.11 0.14 0.15 -0.04 1.46 1.82 1fx9B1 LYS 116 HD2 0.09 0.09 0.05 -0.04 1.69 1.88 1fx9B1 LYS 116 HD3 0.20 -0.07 0.05 -0.04 1.68 1.83 1fx9B1 LYS 116 HE2 0.05 -0.06 0.01 -0.04 2.99 2.95 1fx9B1 LYS 116 HE3 0.05 0.00 0.02 -0.04 2.99 3.03 1fx9B1 ASN 117 H -0.02 0.67 0.36 -0.55 8.53 9.00 1fx9B1 ASN 117 HA 0.00 0.02 0.39 -0.75 4.76 4.42 1fx9B1 ASN 117 HB2 0.02 0.07 0.10 -0.04 2.88 3.02 1fx9B1 ASN 117 HB3 0.00 0.02 -0.15 -0.04 2.79 2.62 1fx9B1 ASN 117 HD21 0.01 -0.07 -0.00 -0.04 7.03 6.93 1fx9B1 ASN 117 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1fx9B1 LEU 118 H -0.04 0.10 -0.10 -0.55 8.37 7.78 1fx9B1 LEU 118 HA 0.01 0.14 0.46 -0.75 4.35 4.20 1fx9B1 LEU 118 HB2 -0.08 0.07 -0.10 -0.04 1.64 1.49 1fx9B1 LEU 118 HB3 -0.00 -0.05 -0.28 -0.04 1.64 1.27 1fx9B1 LEU 118 HG 0.05 -0.05 -0.06 -0.04 1.64 1.54 1fx9B1 LEU 118 HD13 -0.08 0.02 -0.02 -0.04 0.93 0.80 1fx9B1 LEU 118 HD23 -0.06 -0.04 -0.18 -0.04 0.89 0.56 1fx9B1 ASP 119 H 0.14 0.20 0.09 -0.55 8.40 8.28 1fx9B1 ASP 119 HA 0.02 0.09 0.72 -0.75 4.63 4.71 1fx9B1 ASP 119 HB2 0.10 0.11 0.16 -0.04 2.71 3.03 1fx9B1 ASP 119 HB3 0.04 -0.03 0.19 -0.04 2.70 2.86 1fx9B1 THR 120 H 0.00 0.32 0.07 -0.55 8.28 8.12 1fx9B1 THR 120 HA 0.02 0.09 0.22 -0.75 4.39 3.97 1fx9B1 THR 120 HB -0.03 0.05 -0.08 -0.04 4.32 4.22 1fx9B1 THR 120 HG23 -0.02 0.06 -0.08 -0.04 1.22 1.14 1fx9B1 LYS 121 H -0.04 0.10 -0.06 -0.55 8.42 7.87 1fx9B1 LYS 121 HA -0.04 0.15 0.33 -0.75 4.32 4.00 1fx9B1 LYS 121 HB2 -0.05 -0.05 0.07 -0.04 1.87 1.80 1fx9B1 LYS 121 HB3 -0.05 0.06 0.02 -0.04 1.79 1.77 1fx9B1 LYS 121 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.41 1fx9B1 LYS 121 HG3 -0.03 0.05 -0.01 -0.04 1.46 1.43 1fx9B1 LYS 121 HD2 -0.03 -0.18 0.03 -0.04 1.69 1.47 1fx9B1 LYS 121 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1fx9B1 LYS 121 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 1fx9B1 LYS 121 HE3 -0.03 0.05 -0.19 -0.04 2.99 2.78 1fx9B1 LYS 122 H -0.13 -0.07 -0.52 -0.55 8.42 7.15 1fx9B1 LYS 122 HA -0.22 0.14 0.65 -0.75 4.32 4.14 1fx9B1 LYS 122 HB2 -0.30 -0.04 0.01 -0.04 1.87 1.49 1fx9B1 LYS 122 HB3 -0.46 0.03 0.03 -0.04 1.79 1.35 1fx9B1 LYS 122 HG2 -1.32 -0.03 -0.04 -0.04 1.46 0.03 1fx9B1 LYS 122 HG3 -1.73 0.06 -0.40 -0.04 1.46 -0.65 1fx9B1 LYS 122 HD2 -0.31 0.03 0.05 -0.04 1.69 1.41 1fx9B1 LYS 122 HD3 -0.28 -0.03 0.00 -0.04 1.68 1.33 1fx9B1 LYS 122 HE2 -0.29 -0.01 -0.02 -0.04 2.99 2.63 1fx9B1 LYS 122 HE3 -0.22 0.01 -0.03 -0.04 2.99 2.72 1fx9B1 TYR 123 H -0.04 0.32 -0.04 -0.55 8.29 7.98 1fx9B1 TYR 123 HA -0.02 0.20 0.70 -0.75 4.56 4.69 1fx9B1 TYR 123 HB2 -0.04 0.09 0.01 -0.04 3.06 3.08 1fx9B1 TYR 123 HB3 -0.03 -0.03 0.08 -0.04 2.98 2.95 1fx9B1 TYR 123 HD2 -0.02 0.02 0.02 -0.04 7.15 7.12 1fx9B1 TYR 123 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 1fx9B1 CYS 124 H 0.00 0.59 -0.13 -0.55 8.50 8.42 1fx9B1 CYS 124 HA 0.02 0.21 0.85 -0.75 4.58 4.90 1fx9B1 CYS 124 HB2 -0.04 0.09 0.07 -0.04 2.97 3.05 1fx9B1 CYS 124 HB3 -0.08 0.21 0.05 -0.04 2.97 3.11