============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 -0.086 2.071 -5.574 -99.200 -91.000 TYR 21 0.840 -7.075 2.969 2.010 -99.200 -91.000 PHE 32 1.000 0.573 -2.883 -6.781 -99.200 -91.000 PHE 40 1.000 -8.030 -5.813 -3.134 -99.200 -91.000 PHE 58 1.000 -2.575 5.817 1.750 -99.200 -91.000 PHE 63 1.000 4.700 8.146 2.883 -99.200 -91.000 PHE 85 1.000 4.901 -15.206 -0.398 -99.200 -91.000 TRP 92 1.040 11.830 -4.572 6.359 -99.200 -91.000 TRP6 92 1.020 10.289 -5.936 7.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i35A9 CYS 1 HA 0.03 -0.12 0.21 -0.75 4.58 3.95 1i35A9 CYS 1 HB2 0.02 0.10 0.15 -0.04 2.97 3.20 1i35A9 CYS 1 HB3 0.03 0.03 -0.10 -0.04 2.97 2.89 1i35A9 ILE 2 H 0.04 0.08 0.04 -0.55 8.25 7.86 1i35A9 ILE 2 HA 0.07 0.20 0.10 -0.75 4.18 3.79 1i35A9 ILE 2 HB 0.05 -0.01 -0.05 -0.04 1.89 1.84 1i35A9 ILE 2 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 1i35A9 ILE 2 HG13 0.03 -0.06 0.00 -0.04 1.21 1.14 1i35A9 ILE 2 HG23 0.06 -0.01 -0.48 -0.04 0.93 0.47 1i35A9 ILE 2 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1i35A9 LEU 3 H 0.13 0.67 0.31 -0.55 8.37 8.95 1i35A9 LEU 3 HA 0.12 0.17 0.77 -0.75 4.35 4.66 1i35A9 LEU 3 HB2 0.11 -0.03 0.05 -0.04 1.64 1.73 1i35A9 LEU 3 HB3 0.15 -0.04 0.01 -0.04 1.64 1.72 1i35A9 LEU 3 HG 0.06 0.12 -0.07 -0.04 1.64 1.71 1i35A9 LEU 3 HD13 0.18 -0.02 -0.13 -0.04 0.93 0.93 1i35A9 LEU 3 HD23 -0.00 -0.01 -0.41 -0.04 0.89 0.43 1i35A9 ARG 4 H 0.24 0.15 0.11 -0.55 8.46 8.41 1i35A9 ARG 4 HA 0.18 0.23 0.88 -0.75 4.34 4.88 1i35A9 ARG 4 HB2 0.21 -0.35 0.04 -0.04 1.90 1.76 1i35A9 ARG 4 HB3 0.15 0.23 -0.52 -0.04 1.80 1.62 1i35A9 ARG 4 HG2 0.10 -0.11 -0.06 -0.04 1.67 1.55 1i35A9 ARG 4 HG3 0.06 0.11 -0.16 -0.04 1.67 1.63 1i35A9 ARG 4 HD2 0.05 0.03 -0.21 -0.04 3.22 3.04 1i35A9 ARG 4 HD3 0.13 -0.04 -1.20 -0.04 3.22 2.08 1i35A9 PHE 5 H -0.11 0.62 0.26 -0.55 8.34 8.56 1i35A9 PHE 5 HA 0.19 0.02 1.09 -0.75 4.62 5.15 1i35A9 PHE 5 HB2 0.36 -0.03 -0.11 -0.04 3.15 3.32 1i35A9 PHE 5 HB3 0.21 -0.08 -0.08 -0.04 3.06 3.08 1i35A9 PHE 5 HD2 0.37 -0.19 -0.35 -0.04 7.28 7.06 1i35A9 PHE 5 HE2 0.03 -0.21 -0.01 -0.04 7.38 7.15 1i35A9 PHE 5 HZ -0.06 -0.06 -0.17 -0.04 7.32 6.99 1i35A9 ILE 6 H 0.28 0.68 -0.01 -0.55 8.25 8.65 1i35A9 ILE 6 HA 0.45 0.30 1.24 -0.75 4.18 5.42 1i35A9 ILE 6 HB 0.15 -0.06 -0.23 -0.04 1.89 1.71 1i35A9 ILE 6 HG12 0.15 -0.01 -0.74 -0.04 1.49 0.85 1i35A9 ILE 6 HG13 0.11 0.00 -0.29 -0.04 1.21 0.99 1i35A9 ILE 6 HG23 0.10 -0.01 -0.28 -0.04 0.93 0.71 1i35A9 ILE 6 HD13 0.08 -0.06 -0.39 -0.04 0.88 0.46 1i35A9 ALA 7 H -0.30 0.68 0.28 -0.55 8.40 8.52 1i35A9 ALA 7 HA -0.14 0.17 0.98 -0.75 4.34 4.59 1i35A9 ALA 7 HB3 -0.72 0.07 -0.03 -0.04 1.41 0.69 1i35A9 CYS 8 H -0.08 0.44 0.20 -0.55 8.50 8.51 1i35A9 CYS 8 HA 0.01 0.10 0.39 -0.75 4.58 4.32 1i35A9 CYS 8 HB2 0.03 0.07 0.14 -0.04 2.97 3.17 1i35A9 CYS 8 HB3 -0.05 -0.01 -0.19 -0.04 2.97 2.67 1i35A9 ASN 9 H 0.04 0.18 0.26 -0.55 8.53 8.46 1i35A9 ASN 9 HA 0.21 0.06 0.64 -0.75 4.76 4.92 1i35A9 ASN 9 HB2 -0.08 0.05 -0.02 -0.04 2.88 2.78 1i35A9 ASN 9 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 1i35A9 ASN 9 HD21 0.03 0.09 0.09 -0.04 7.03 7.19 1i35A9 ASN 9 HD22 0.03 -0.00 0.09 -0.04 7.74 7.81 1i35A9 GLY 10 H 0.05 0.04 0.05 -0.55 8.43 8.02 1i35A9 GLY 10 HA2 0.09 0.12 0.10 -0.51 4.01 3.80 1i35A9 GLY 10 HA3 0.07 0.05 0.35 -0.51 4.01 3.97 1i35A9 GLN 11 H 0.07 0.35 0.21 -0.55 8.47 8.55 1i35A9 GLN 11 HA 0.12 0.20 0.92 -0.75 4.36 4.85 1i35A9 GLN 11 HB2 0.16 -0.07 0.17 -0.04 2.15 2.36 1i35A9 GLN 11 HB3 0.56 0.03 -0.01 -0.04 2.02 2.56 1i35A9 GLN 11 HG2 0.08 -0.03 0.04 -0.04 2.40 2.45 1i35A9 GLN 11 HG3 0.13 0.08 0.06 -0.04 2.39 2.62 1i35A9 GLN 11 HE21 -0.06 0.08 0.07 -0.04 6.97 7.01 1i35A9 GLN 11 HE22 0.02 0.04 0.00 -0.04 7.69 7.72 1i35A9 THR 12 H 0.09 0.20 0.21 -0.55 8.28 8.24 1i35A9 THR 12 HA 0.31 0.29 1.23 -0.75 4.39 5.47 1i35A9 THR 12 HB -0.02 -0.02 -0.05 -0.04 4.32 4.18 1i35A9 THR 12 HG23 0.06 0.01 -0.33 -0.04 1.22 0.93 1i35A9 ARG 13 H -0.59 0.99 0.41 -0.55 8.46 8.73 1i35A9 ARG 13 HA -0.47 0.14 0.82 -0.75 4.34 4.08 1i35A9 ARG 13 HB2 -0.82 0.08 -0.07 -0.04 1.90 1.05 1i35A9 ARG 13 HB3 -1.97 -0.03 -0.06 -0.04 1.80 -0.30 1i35A9 ARG 13 HG2 -0.50 -0.02 -0.16 -0.04 1.67 0.95 1i35A9 ARG 13 HG3 -0.62 0.00 -0.57 -0.04 1.67 0.44 1i35A9 ARG 13 HD2 -0.26 -0.01 0.00 -0.04 3.22 2.91 1i35A9 ARG 13 HD3 -0.31 0.04 -0.06 -0.04 3.22 2.85 1i35A9 ALA 14 H -0.26 0.19 0.12 -0.55 8.40 7.90 1i35A9 ALA 14 HA 0.04 0.37 1.23 -0.75 4.34 5.23 1i35A9 ALA 14 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.31 1i35A9 VAL 15 H 0.53 0.26 0.16 -0.55 8.24 8.64 1i35A9 VAL 15 HA 0.07 0.18 0.96 -0.75 4.13 4.58 1i35A9 VAL 15 HB 0.07 0.05 -0.11 -0.04 2.12 2.09 1i35A9 VAL 15 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.86 1i35A9 VAL 15 HG23 0.18 0.00 -0.05 -0.04 0.95 1.05 1i35A9 GLN 16 H 0.04 0.14 0.10 -0.55 8.47 8.20 1i35A9 GLN 16 HA 0.04 0.06 0.01 -0.75 4.36 3.71 1i35A9 GLN 16 HB2 0.02 0.10 -0.07 -0.04 2.15 2.16 1i35A9 GLN 16 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1i35A9 GLN 16 HG2 0.01 -0.06 0.14 -0.04 2.40 2.46 1i35A9 GLN 16 HG3 0.01 0.00 0.12 -0.04 2.39 2.47 1i35A9 GLN 16 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 1i35A9 GLN 16 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1i35A9 SER 17 H 0.03 1.05 0.23 -0.55 8.46 9.23 1i35A9 SER 17 HA -0.00 0.04 0.67 -0.75 4.49 4.44 1i35A9 SER 17 HB2 -0.03 -0.05 -0.30 -0.04 3.95 3.53 1i35A9 SER 17 HB3 -0.01 0.07 -0.04 -0.04 3.93 3.91 1i35A9 ARG 18 H -0.00 0.06 0.14 -0.55 8.46 8.11 1i35A9 ARG 18 HA 0.02 0.27 0.85 -0.75 4.34 4.72 1i35A9 ARG 18 HB2 0.01 0.07 -0.03 -0.04 1.90 1.91 1i35A9 ARG 18 HB3 0.01 -0.08 0.02 -0.04 1.80 1.71 1i35A9 ARG 18 HG2 0.01 -0.14 0.07 -0.04 1.67 1.58 1i35A9 ARG 18 HG3 0.01 0.09 0.11 -0.04 1.67 1.84 1i35A9 ARG 18 HD2 0.01 -0.05 0.00 -0.04 3.22 3.14 1i35A9 ARG 18 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 1i35A9 GLY 19 H 0.02 0.13 0.10 -0.55 8.43 8.14 1i35A9 GLY 19 HA2 0.07 0.04 0.31 -0.51 4.01 3.93 1i35A9 GLY 19 HA3 0.05 -0.07 0.37 -0.51 4.01 3.85 1i35A9 ASP 20 H 0.04 -0.00 -0.05 -0.55 8.40 7.84 1i35A9 ASP 20 HA 0.06 -0.08 0.39 -0.75 4.63 4.24 1i35A9 ASP 20 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 1i35A9 ASP 20 HB3 -0.02 -0.05 0.07 -0.04 2.70 2.67 1i35A9 TYR 21 H 0.13 0.23 0.28 -0.55 8.29 8.38 1i35A9 TYR 21 HA -0.60 0.24 0.83 -0.75 4.56 4.27 1i35A9 TYR 21 HB2 -2.19 -0.06 0.12 -0.04 3.06 0.89 1i35A9 TYR 21 HB3 -0.22 0.35 0.38 -0.04 2.98 3.45 1i35A9 TYR 21 HD2 -0.50 -0.17 -0.12 -0.04 7.15 6.32 1i35A9 TYR 21 HE2 -0.08 -0.05 -0.06 -0.04 6.85 6.62 1i35A9 GLN 22 H 0.06 0.03 0.01 -0.55 8.47 8.02 1i35A9 GLN 22 HA -0.41 0.22 0.41 -0.75 4.36 3.83 1i35A9 GLN 22 HB2 0.07 0.12 0.10 -0.04 2.15 2.39 1i35A9 GLN 22 HB3 0.02 -0.07 0.14 -0.04 2.02 2.07 1i35A9 GLN 22 HG2 -0.01 0.05 -0.02 -0.04 2.40 2.38 1i35A9 GLN 22 HG3 -0.06 -0.02 -0.23 -0.04 2.39 2.04 1i35A9 GLN 22 HE21 -0.08 0.03 -0.27 -0.04 6.97 6.62 1i35A9 GLN 22 HE22 -0.09 -0.12 -0.02 -0.04 7.69 7.43 1i35A9 LYS 23 H -0.12 0.12 -0.19 -0.55 8.42 7.68 1i35A9 LYS 23 HA -0.12 0.06 0.43 -0.75 4.32 3.94 1i35A9 LYS 23 HB2 -0.09 0.12 -0.03 -0.04 1.87 1.82 1i35A9 LYS 23 HB3 -0.07 0.04 0.03 -0.04 1.79 1.76 1i35A9 LYS 23 HG2 -0.05 0.00 0.01 -0.04 1.46 1.38 1i35A9 LYS 23 HG3 -0.06 -0.08 0.03 -0.04 1.46 1.31 1i35A9 LYS 23 HD2 -0.04 0.04 -0.00 -0.04 1.69 1.66 1i35A9 LYS 23 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 1i35A9 LYS 23 HE2 -0.04 0.09 0.02 -0.04 2.99 3.02 1i35A9 LYS 23 HE3 -0.03 0.05 0.01 -0.04 2.99 2.97 1i35A9 THR 24 H -0.22 0.24 -0.23 -0.55 8.28 7.53 1i35A9 THR 24 HA -0.19 0.07 0.31 -0.75 4.39 3.82 1i35A9 THR 24 HB -0.16 0.09 0.06 -0.04 4.32 4.27 1i35A9 THR 24 HG23 -0.46 0.08 0.01 -0.04 1.22 0.81 1i35A9 LEU 25 H -0.55 0.40 -0.44 -0.55 8.37 7.24 1i35A9 LEU 25 HA -0.46 0.06 0.34 -0.75 4.35 3.53 1i35A9 LEU 25 HB2 -1.06 -0.00 -0.02 -0.04 1.64 0.51 1i35A9 LEU 25 HB3 -1.02 0.16 0.14 -0.04 1.64 0.87 1i35A9 LEU 25 HG -0.64 0.06 -0.33 -0.04 1.64 0.69 1i35A9 LEU 25 HD13 -0.25 0.06 -0.57 -0.04 0.93 0.12 1i35A9 LEU 25 HD23 -0.11 -0.04 -0.20 -0.04 0.89 0.50 1i35A9 ALA 26 H -0.31 0.73 -0.18 -0.55 8.40 8.10 1i35A9 ALA 26 HA -0.23 -0.19 0.34 -0.75 4.34 3.50 1i35A9 ALA 26 HB3 -0.14 0.06 0.10 -0.04 1.41 1.39 1i35A9 ILE 27 H -0.14 0.65 -0.02 -0.55 8.25 8.19 1i35A9 ILE 27 HA -0.07 -0.02 0.45 -0.75 4.18 3.79 1i35A9 ILE 27 HB -0.08 0.23 0.11 -0.04 1.89 2.11 1i35A9 ILE 27 HG12 -0.04 0.01 0.04 -0.04 1.49 1.46 1i35A9 ILE 27 HG13 -0.06 -0.08 0.03 -0.04 1.21 1.06 1i35A9 ILE 27 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 1i35A9 ILE 27 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.79 1i35A9 ALA 28 H -0.12 0.32 -0.59 -0.55 8.40 7.45 1i35A9 ALA 28 HA 0.30 0.02 0.28 -0.75 4.34 4.18 1i35A9 ALA 28 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1i35A9 LEU 29 H -0.07 0.54 -0.25 -0.55 8.37 8.04 1i35A9 LEU 29 HA 0.07 -0.06 0.26 -0.75 4.35 3.87 1i35A9 LEU 29 HB2 -0.58 0.07 -0.01 -0.04 1.64 1.08 1i35A9 LEU 29 HB3 -0.43 -0.04 0.03 -0.04 1.64 1.15 1i35A9 LEU 29 HG -0.29 0.08 -1.07 -0.04 1.64 0.32 1i35A9 LEU 29 HD13 -0.12 -0.11 -0.05 -0.04 0.93 0.60 1i35A9 LEU 29 HD23 -1.50 -0.03 -0.54 -0.04 0.89 -1.23 1i35A9 LYS 30 H -0.08 0.27 -0.38 -0.55 8.42 7.68 1i35A9 LYS 30 HA -0.05 0.03 0.52 -0.75 4.32 4.05 1i35A9 LYS 30 HB2 -0.05 -0.18 0.21 -0.04 1.87 1.80 1i35A9 LYS 30 HB3 -0.06 0.02 0.26 -0.04 1.79 1.98 1i35A9 LYS 30 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 1i35A9 LYS 30 HG3 -0.01 0.20 -0.28 -0.04 1.46 1.33 1i35A9 LYS 30 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1i35A9 LYS 30 HD3 -0.02 0.06 -0.05 -0.04 1.68 1.63 1i35A9 LYS 30 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1i35A9 LYS 30 HE3 -0.04 -0.14 0.06 -0.04 2.99 2.83 1i35A9 LYS 31 H 0.03 0.36 -0.15 -0.55 8.42 8.10 1i35A9 LYS 31 HA 0.01 0.10 0.55 -0.75 4.32 4.23 1i35A9 LYS 31 HB2 -0.03 0.04 -0.06 -0.04 1.87 1.78 1i35A9 LYS 31 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 1i35A9 LYS 31 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 1i35A9 LYS 31 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1i35A9 LYS 31 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 1i35A9 LYS 31 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 1i35A9 LYS 31 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1i35A9 LYS 31 HE3 -0.01 0.09 -0.02 -0.04 2.99 3.01 1i35A9 PHE 32 H 0.19 0.39 -0.21 -0.55 8.34 8.16 1i35A9 PHE 32 HA -0.00 0.01 0.35 -0.75 4.62 4.22 1i35A9 PHE 32 HB2 0.08 0.63 0.03 -0.04 3.15 3.85 1i35A9 PHE 32 HB3 0.05 -0.26 0.04 -0.04 3.06 2.86 1i35A9 PHE 32 HD2 0.19 0.00 -0.21 -0.04 7.28 7.22 1i35A9 PHE 32 HE2 0.08 -0.11 -0.50 -0.04 7.38 6.80 1i35A9 PHE 32 HZ -0.09 0.22 0.21 -0.04 7.32 7.62 1i35A9 SER 33 H 0.14 0.09 0.06 -0.55 8.46 8.20 1i35A9 SER 33 HA 0.09 0.24 1.01 -0.75 4.49 5.08 1i35A9 SER 33 HB2 -0.03 -0.05 -0.16 -0.04 3.95 3.67 1i35A9 SER 33 HB3 0.13 -0.09 -0.01 -0.04 3.93 3.91 1i35A9 LEU 34 H 0.04 -0.05 0.00 -0.55 8.37 7.81 1i35A9 LEU 34 HA 0.06 0.20 0.73 -0.75 4.35 4.58 1i35A9 LEU 34 HB2 0.10 -0.07 0.05 -0.04 1.64 1.67 1i35A9 LEU 34 HB3 0.12 0.03 0.13 -0.04 1.64 1.87 1i35A9 LEU 34 HG 0.13 0.19 -0.33 -0.04 1.64 1.59 1i35A9 LEU 34 HD13 0.34 -0.03 -0.13 -0.04 0.93 1.07 1i35A9 LEU 34 HD23 0.22 0.00 -0.03 -0.04 0.89 1.04 1i35A9 GLU 35 H -0.04 0.19 0.03 -0.55 8.60 8.24 1i35A9 GLU 35 HA -0.08 0.04 0.53 -0.75 4.29 4.02 1i35A9 GLU 35 HB2 -0.02 0.17 0.08 -0.04 2.09 2.28 1i35A9 GLU 35 HB3 -0.01 -0.03 -0.20 -0.04 1.99 1.71 1i35A9 GLU 35 HG2 -0.04 0.02 -0.63 -0.04 2.34 1.65 1i35A9 GLU 35 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.21 1i35A9 ASP 36 H -0.11 0.15 0.10 -0.55 8.40 7.99 1i35A9 ASP 36 HA -0.11 0.00 0.33 -0.75 4.63 4.10 1i35A9 ASP 36 HB2 -0.04 0.18 -0.17 -0.04 2.71 2.63 1i35A9 ASP 36 HB3 -0.04 -0.04 0.21 -0.04 2.70 2.78 1i35A9 ALA 37 H -0.32 0.52 0.14 -0.55 8.40 8.19 1i35A9 ALA 37 HA -1.00 0.05 0.37 -0.75 4.34 3.01 1i35A9 ALA 37 HB3 -0.60 0.05 -0.07 -0.04 1.41 0.75 1i35A9 SER 38 H -0.11 0.03 -0.27 -0.55 8.46 7.57 1i35A9 SER 38 HA -0.08 0.05 0.25 -0.75 4.49 3.96 1i35A9 SER 38 HB2 -0.05 -0.04 0.08 -0.04 3.95 3.89 1i35A9 SER 38 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 1i35A9 LYS 39 H 0.13 0.02 -0.79 -0.55 8.42 7.24 1i35A9 LYS 39 HA 0.09 0.06 0.54 -0.75 4.32 4.25 1i35A9 LYS 39 HB2 0.30 -0.01 0.16 -0.04 1.87 2.28 1i35A9 LYS 39 HB3 0.08 -0.15 0.06 -0.04 1.79 1.75 1i35A9 LYS 39 HG2 0.06 0.03 0.04 -0.04 1.46 1.54 1i35A9 LYS 39 HG3 0.08 -0.02 0.02 -0.04 1.46 1.49 1i35A9 LYS 39 HD2 0.12 -0.02 0.05 -0.04 1.69 1.80 1i35A9 LYS 39 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 1i35A9 LYS 39 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 1i35A9 LYS 39 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 1i35A9 PHE 40 H 0.62 0.09 0.12 -0.55 8.34 8.62 1i35A9 PHE 40 HA 0.00 -0.26 0.57 -0.75 4.62 4.18 1i35A9 PHE 40 HB2 -0.06 0.04 0.04 -0.04 3.15 3.13 1i35A9 PHE 40 HB3 -0.03 0.10 0.07 -0.04 3.06 3.16 1i35A9 PHE 40 HD2 -0.02 -0.04 -0.09 -0.04 7.28 7.09 1i35A9 PHE 40 HE2 -0.01 0.05 -0.08 -0.04 7.38 7.29 1i35A9 PHE 40 HZ -0.00 0.04 -0.06 -0.04 7.32 7.26 1i35A9 ILE 41 H 0.10 0.77 0.37 -0.55 8.25 8.93 1i35A9 ILE 41 HA 0.29 0.16 0.87 -0.75 4.18 4.75 1i35A9 ILE 41 HB 0.04 -0.07 -0.00 -0.04 1.89 1.81 1i35A9 ILE 41 HG12 0.04 0.05 -0.16 -0.04 1.49 1.38 1i35A9 ILE 41 HG13 0.03 -0.06 -0.00 -0.04 1.21 1.13 1i35A9 ILE 41 HG23 0.06 0.00 -0.06 -0.04 0.93 0.89 1i35A9 ILE 41 HD13 0.11 0.09 0.10 -0.04 0.88 1.14 1i35A9 VAL 42 H 0.28 0.40 0.32 -0.55 8.24 8.69 1i35A9 VAL 42 HA 0.15 0.45 1.21 -0.75 4.13 5.18 1i35A9 VAL 42 HB 0.43 -0.00 0.05 -0.04 2.12 2.55 1i35A9 VAL 42 HG13 0.31 0.01 -0.15 -0.04 0.97 1.09 1i35A9 VAL 42 HG23 -0.03 0.00 -0.25 -0.04 0.95 0.63 1i35A9 CYS 43 H 0.13 0.53 0.36 -0.55 8.50 8.97 1i35A9 CYS 43 HA 0.07 0.07 0.89 -0.75 4.58 4.86 1i35A9 CYS 43 HB2 0.02 -0.02 -0.00 -0.04 2.97 2.93 1i35A9 CYS 43 HB3 0.01 0.19 0.16 -0.04 2.97 3.29 1i35A9 VAL 44 H 0.01 0.66 0.33 -0.55 8.24 8.70 1i35A9 VAL 44 HA 0.03 0.21 0.97 -0.75 4.13 4.58 1i35A9 VAL 44 HB -0.01 0.07 -0.04 -0.04 2.12 2.09 1i35A9 VAL 44 HG13 0.12 0.02 -0.09 -0.04 0.97 0.97 1i35A9 VAL 44 HG23 0.01 -0.02 0.04 -0.04 0.95 0.93 1i35A9 SER 45 H -0.10 0.30 0.23 -0.55 8.46 8.34 1i35A9 SER 45 HA -0.38 0.05 0.97 -0.75 4.49 4.37 1i35A9 SER 45 HB2 -0.88 0.11 0.05 -0.04 3.95 3.19 1i35A9 SER 45 HB3 -0.35 -0.07 -0.01 -0.04 3.93 3.46 1i35A9 GLN 46 H -0.45 0.14 0.14 -0.55 8.47 7.76 1i35A9 GLN 46 HA -0.25 0.30 0.93 -0.75 4.36 4.57 1i35A9 GLN 46 HB2 -0.13 -0.04 -0.05 -0.04 2.15 1.89 1i35A9 GLN 46 HB3 -0.08 -0.05 0.05 -0.04 2.02 1.90 1i35A9 GLN 46 HG2 -0.11 0.05 0.05 -0.04 2.40 2.35 1i35A9 GLN 46 HG3 -0.08 -0.00 0.02 -0.04 2.39 2.28 1i35A9 GLN 46 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1i35A9 GLN 46 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1i35A9 SER 47 H -0.12 0.11 0.18 -0.55 8.46 8.08 1i35A9 SER 47 HA 0.26 0.27 0.87 -0.75 4.49 5.14 1i35A9 SER 47 HB2 0.05 -0.06 0.15 -0.04 3.95 4.05 1i35A9 SER 47 HB3 0.10 -0.05 0.21 -0.04 3.93 4.14 1i35A9 SER 48 H 0.19 0.12 0.15 -0.55 8.46 8.37 1i35A9 SER 48 HA 0.47 0.12 0.37 -0.75 4.49 4.70 1i35A9 SER 48 HB2 0.11 0.01 -0.04 -0.04 3.95 3.99 1i35A9 SER 48 HB3 0.13 0.03 0.11 -0.04 3.93 4.16 1i35A9 ARG 49 H 0.07 -0.04 -0.35 -0.55 8.46 7.59 1i35A9 ARG 49 HA 0.04 0.14 0.81 -0.75 4.34 4.58 1i35A9 ARG 49 HB2 0.02 -0.08 0.07 -0.04 1.90 1.87 1i35A9 ARG 49 HB3 0.00 0.07 -0.10 -0.04 1.80 1.72 1i35A9 ARG 49 HG2 0.03 -0.02 -0.07 -0.04 1.67 1.57 1i35A9 ARG 49 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.62 1i35A9 ARG 49 HD2 0.01 -0.03 0.01 -0.04 3.22 3.18 1i35A9 ARG 49 HD3 0.01 0.10 0.02 -0.04 3.22 3.31 1i35A9 ILE 50 H -0.00 0.12 0.18 -0.55 8.25 8.00 1i35A9 ILE 50 HA -0.13 0.19 0.82 -0.75 4.18 4.30 1i35A9 ILE 50 HB -0.02 -0.07 0.10 -0.04 1.89 1.86 1i35A9 ILE 50 HG12 -0.11 0.04 -0.02 -0.04 1.49 1.37 1i35A9 ILE 50 HG13 -0.07 0.02 -0.17 -0.04 1.21 0.94 1i35A9 ILE 50 HG23 -0.06 0.02 0.00 -0.04 0.93 0.85 1i35A9 ILE 50 HD13 0.06 -0.01 0.01 -0.04 0.88 0.90 1i35A9 LYS 51 H -0.07 0.48 0.30 -0.55 8.42 8.59 1i35A9 LYS 51 HA -0.02 0.13 0.96 -0.75 4.32 4.64 1i35A9 LYS 51 HB2 -0.03 0.03 0.10 -0.04 1.87 1.93 1i35A9 LYS 51 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 1i35A9 LYS 51 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 1i35A9 LYS 51 HG3 -0.02 -0.01 -0.09 -0.04 1.46 1.30 1i35A9 LYS 51 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 1i35A9 LYS 51 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1i35A9 LYS 51 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.87 1i35A9 LYS 51 HE3 -0.01 0.22 0.03 -0.04 2.99 3.20 1i35A9 LEU 52 H -0.01 0.13 0.18 -0.55 8.37 8.12 1i35A9 LEU 52 HA 0.01 0.16 0.79 -0.75 4.35 4.56 1i35A9 LEU 52 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.60 1i35A9 LEU 52 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 1i35A9 LEU 52 HG -0.01 0.01 0.00 -0.04 1.64 1.60 1i35A9 LEU 52 HD13 -0.00 -0.02 -0.25 -0.04 0.93 0.62 1i35A9 LEU 52 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1i35A9 ILE 53 H 0.04 0.57 0.35 -0.55 8.25 8.67 1i35A9 ILE 53 HA 0.03 0.01 0.84 -0.75 4.18 4.31 1i35A9 ILE 53 HB 0.47 -0.03 -0.06 -0.04 1.89 2.24 1i35A9 ILE 53 HG12 0.08 -0.06 -0.46 -0.04 1.49 1.01 1i35A9 ILE 53 HG13 0.16 0.20 -1.69 -0.04 1.21 -0.15 1i35A9 ILE 53 HG23 0.00 -0.07 0.06 -0.04 0.93 0.88 1i35A9 ILE 53 HD13 0.14 0.05 -0.38 -0.04 0.88 0.65 1i35A9 THR 54 H -0.10 0.03 -0.04 -0.55 8.28 7.63 1i35A9 THR 54 HA -0.65 0.32 0.88 -0.75 4.39 4.18 1i35A9 THR 54 HB -0.22 -0.13 0.21 -0.04 4.32 4.14 1i35A9 THR 54 HG23 -0.10 0.05 -0.12 -0.04 1.22 1.01 1i35A9 GLU 55 H -0.24 0.15 0.11 -0.55 8.60 8.07 1i35A9 GLU 55 HA -0.13 0.12 0.54 -0.75 4.29 4.07 1i35A9 GLU 55 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 1i35A9 GLU 55 HB3 -0.03 0.12 0.14 -0.04 1.99 2.19 1i35A9 GLU 55 HG2 -0.07 0.11 0.16 -0.04 2.34 2.50 1i35A9 GLU 55 HG3 -0.06 -0.21 0.23 -0.04 2.34 2.26 1i35A9 GLU 56 H -0.02 0.15 0.15 -0.55 8.60 8.34 1i35A9 GLU 56 HA 0.07 0.10 0.56 -0.75 4.29 4.26 1i35A9 GLU 56 HB2 0.01 0.03 0.18 -0.04 2.09 2.26 1i35A9 GLU 56 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 1i35A9 GLU 56 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1i35A9 GLU 56 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 1i35A9 GLU 57 H -0.00 0.16 0.02 -0.55 8.60 8.23 1i35A9 GLU 57 HA -0.01 0.05 0.32 -0.75 4.29 3.89 1i35A9 GLU 57 HB2 -0.02 0.07 -0.04 -0.04 2.09 2.06 1i35A9 GLU 57 HB3 -0.02 0.10 0.08 -0.04 1.99 2.11 1i35A9 GLU 57 HG2 -0.04 -0.19 -0.17 -0.04 2.34 1.89 1i35A9 GLU 57 HG3 -0.04 0.14 -0.08 -0.04 2.34 2.32 1i35A9 PHE 58 H 0.10 0.12 -0.98 -0.55 8.34 7.04 1i35A9 PHE 58 HA -0.09 -0.04 0.34 -0.75 4.62 4.08 1i35A9 PHE 58 HB2 -0.13 -0.09 -0.18 -0.04 3.15 2.71 1i35A9 PHE 58 HB3 -0.19 0.32 -0.10 -0.04 3.06 3.06 1i35A9 PHE 58 HD2 0.06 -0.03 -0.08 -0.04 7.28 7.19 1i35A9 PHE 58 HE2 -0.04 0.10 -0.11 -0.04 7.38 7.30 1i35A9 PHE 58 HZ -0.13 -0.01 -0.11 -0.04 7.32 7.03 1i35A9 LYS 59 H -0.01 0.30 -0.31 -0.55 8.42 7.84 1i35A9 LYS 59 HA -1.15 0.12 0.40 -0.75 4.32 2.94 1i35A9 LYS 59 HB2 -0.10 0.12 0.08 -0.04 1.87 1.93 1i35A9 LYS 59 HB3 -0.19 -0.06 -0.05 -0.04 1.79 1.44 1i35A9 LYS 59 HG2 -0.78 0.01 -0.02 -0.04 1.46 0.63 1i35A9 LYS 59 HG3 -0.18 0.09 -0.09 -0.04 1.46 1.24 1i35A9 LYS 59 HD2 -0.09 -0.06 -0.09 -0.04 1.69 1.41 1i35A9 LYS 59 HD3 -0.19 -0.04 -0.16 -0.04 1.68 1.24 1i35A9 LYS 59 HE2 -0.16 0.06 -0.14 -0.04 2.99 2.71 1i35A9 LYS 59 HE3 -0.07 -0.00 -0.11 -0.04 2.99 2.76 1i35A9 GLN 60 H -0.11 0.04 -0.10 -0.55 8.47 7.75 1i35A9 GLN 60 HA -0.04 0.07 0.43 -0.75 4.36 4.06 1i35A9 GLN 60 HB2 -0.03 -0.11 0.10 -0.04 2.15 2.07 1i35A9 GLN 60 HB3 -0.02 0.05 -0.09 -0.04 2.02 1.93 1i35A9 GLN 60 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 1i35A9 GLN 60 HG3 -0.02 -0.01 -0.02 -0.04 2.39 2.30 1i35A9 GLN 60 HE21 -0.00 -0.05 -0.05 -0.04 6.97 6.83 1i35A9 GLN 60 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 1i35A9 ILE 61 H -0.06 0.67 0.07 -0.55 8.25 8.39 1i35A9 ILE 61 HA -0.01 0.06 0.48 -0.75 4.18 3.96 1i35A9 ILE 61 HB -0.03 0.02 -0.03 -0.04 1.89 1.80 1i35A9 ILE 61 HG12 -0.02 -0.09 -0.01 -0.04 1.49 1.33 1i35A9 ILE 61 HG13 -0.01 0.07 0.02 -0.04 1.21 1.25 1i35A9 ILE 61 HG23 -0.02 0.04 -0.14 -0.04 0.93 0.77 1i35A9 ILE 61 HD13 -0.02 -0.06 -0.08 -0.04 0.88 0.69 1i35A9 CYS 62 H -0.09 0.39 -0.12 -0.55 8.50 8.14 1i35A9 CYS 62 HA 0.01 0.05 0.43 -0.75 4.58 4.32 1i35A9 CYS 62 HB2 0.04 -0.07 -0.02 -0.04 2.97 2.88 1i35A9 CYS 62 HB3 -0.03 -0.03 0.04 -0.04 2.97 2.90 1i35A9 PHE 63 H 0.08 0.27 -0.17 -0.55 8.34 7.97 1i35A9 PHE 63 HA -0.07 0.05 0.46 -0.75 4.62 4.30 1i35A9 PHE 63 HB2 -0.12 0.38 0.18 -0.04 3.15 3.54 1i35A9 PHE 63 HB3 -0.07 0.12 -0.12 -0.04 3.06 2.95 1i35A9 PHE 63 HD2 -0.08 -0.04 -0.13 -0.04 7.28 6.99 1i35A9 PHE 63 HE2 -0.03 -0.05 -0.05 -0.04 7.38 7.21 1i35A9 PHE 63 HZ -0.00 -0.11 0.01 -0.04 7.32 7.17 1i35A9 ASN 64 H 0.06 0.08 -0.52 -0.55 8.53 7.60 1i35A9 ASN 64 HA 0.02 0.02 0.38 -0.75 4.76 4.42 1i35A9 ASN 64 HB2 0.00 0.21 -0.28 -0.04 2.88 2.78 1i35A9 ASN 64 HB3 0.00 -0.13 0.20 -0.04 2.79 2.81 1i35A9 ASN 64 HD21 0.00 -0.09 0.05 -0.04 7.03 6.95 1i35A9 ASN 64 HD22 -0.00 -0.09 0.06 -0.04 7.74 7.67 1i35A9 SER 65 H 0.04 0.07 0.03 -0.55 8.46 8.06 1i35A9 SER 65 HA 0.03 -0.10 0.23 -0.75 4.49 3.90 1i35A9 SER 65 HB2 0.01 0.30 -0.05 -0.04 3.95 4.16 1i35A9 SER 65 HB3 0.01 -0.18 0.14 -0.04 3.93 3.87 1i35A9 SER 66 H 0.02 -0.01 0.08 -0.55 8.46 8.00 1i35A9 SER 66 HA 0.01 -0.07 0.35 -0.75 4.49 4.03 1i35A9 SER 66 HB2 -0.02 0.12 0.23 -0.04 3.95 4.24 1i35A9 SER 66 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 1i35A9 SER 67 H 0.04 -0.00 0.01 -0.55 8.46 7.96 1i35A9 SER 67 HA 0.15 0.20 0.48 -0.75 4.49 4.57 1i35A9 SER 67 HB2 0.07 -0.09 0.00 -0.04 3.95 3.89 1i35A9 SER 67 HB3 0.05 -0.04 0.16 -0.04 3.93 4.05 1i35A9 PRO 68 HA 0.01 0.13 0.67 -0.51 4.44 4.74 1i35A9 PRO 68 HB2 -0.04 -0.10 0.20 -0.04 2.28 2.29 1i35A9 PRO 68 HB3 -0.04 0.04 -0.05 -0.04 2.02 1.93 1i35A9 PRO 68 HG2 -0.16 0.09 0.16 -0.04 2.03 2.08 1i35A9 PRO 68 HG3 -0.15 0.15 0.11 -0.04 2.03 2.10 1i35A9 PRO 68 HD2 0.09 0.07 0.03 -0.04 3.68 3.83 1i35A9 PRO 68 HD3 0.01 0.52 0.45 -0.04 3.65 4.59 1i35A9 GLU 69 H -0.03 0.12 0.13 -0.55 8.60 8.28 1i35A9 GLU 69 HA 0.04 0.19 0.92 -0.75 4.29 4.69 1i35A9 GLU 69 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1i35A9 GLU 69 HB3 0.01 0.12 0.09 -0.04 1.99 2.16 1i35A9 GLU 69 HG2 0.01 0.00 -0.10 -0.04 2.34 2.21 1i35A9 GLU 69 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1i35A9 ARG 70 H 0.04 0.06 0.11 -0.55 8.46 8.12 1i35A9 ARG 70 HA 0.12 -0.05 0.30 -0.75 4.34 3.95 1i35A9 ARG 70 HB2 0.06 -0.01 -0.01 -0.04 1.90 1.90 1i35A9 ARG 70 HB3 0.05 -0.04 0.10 -0.04 1.80 1.86 1i35A9 ARG 70 HG2 0.03 -0.07 0.02 -0.04 1.67 1.61 1i35A9 ARG 70 HG3 0.03 0.13 -0.06 -0.04 1.67 1.73 1i35A9 ARG 70 HD2 0.03 0.08 -0.11 -0.04 3.22 3.18 1i35A9 ARG 70 HD3 0.04 0.01 -0.13 -0.04 3.22 3.09 1i35A9 ASP 71 H 0.20 -0.08 0.09 -0.55 8.40 8.06 1i35A9 ASP 71 HA 0.03 0.33 0.95 -0.75 4.63 5.18 1i35A9 ASP 71 HB2 0.25 0.11 0.04 -0.04 2.71 3.07 1i35A9 ASP 71 HB3 0.41 -0.15 0.22 -0.04 2.70 3.14 1i35A9 ARG 72 H 0.21 0.09 0.02 -0.55 8.46 8.22 1i35A9 ARG 72 HA 0.16 -0.04 0.10 -0.75 4.34 3.81 1i35A9 ARG 72 HB2 0.06 0.10 -0.53 -0.04 1.90 1.49 1i35A9 ARG 72 HB3 0.06 0.01 0.10 -0.04 1.80 1.93 1i35A9 ARG 72 HG2 0.08 -0.00 -0.16 -0.04 1.67 1.54 1i35A9 ARG 72 HG3 0.11 -0.10 -0.18 -0.04 1.67 1.46 1i35A9 ARG 72 HD2 0.07 -0.15 -0.15 -0.04 3.22 2.95 1i35A9 ARG 72 HD3 0.08 0.68 0.23 -0.04 3.22 4.17 1i35A9 LEU 73 H 0.28 0.92 0.50 -0.55 8.37 9.52 1i35A9 LEU 73 HA 0.17 0.25 0.97 -0.75 4.35 4.99 1i35A9 LEU 73 HB2 0.30 -0.01 -0.02 -0.04 1.64 1.86 1i35A9 LEU 73 HB3 0.21 -0.04 0.05 -0.04 1.64 1.82 1i35A9 LEU 73 HG 0.46 0.03 0.11 -0.04 1.64 2.20 1i35A9 LEU 73 HD13 0.18 -0.02 -0.22 -0.04 0.93 0.83 1i35A9 LEU 73 HD23 0.25 -0.08 -0.07 -0.04 0.89 0.96 1i35A9 ILE 74 H 0.12 0.96 0.47 -0.55 8.25 9.26 1i35A9 ILE 74 HA 0.12 0.76 0.95 -0.75 4.18 5.26 1i35A9 ILE 74 HB 0.04 -0.11 -0.09 -0.04 1.89 1.69 1i35A9 ILE 74 HG12 0.04 0.26 0.03 -0.04 1.49 1.78 1i35A9 ILE 74 HG13 0.06 -0.30 0.22 -0.04 1.21 1.15 1i35A9 ILE 74 HG23 0.06 -0.00 -0.34 -0.04 0.93 0.60 1i35A9 ILE 74 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1i35A9 ILE 75 H -0.02 0.29 0.14 -0.55 8.25 8.11 1i35A9 ILE 75 HA 0.10 0.24 0.88 -0.75 4.18 4.66 1i35A9 ILE 75 HB -0.12 -0.11 -0.04 -0.04 1.89 1.58 1i35A9 ILE 75 HG12 0.29 0.04 -0.28 -0.04 1.49 1.51 1i35A9 ILE 75 HG13 0.38 -0.02 -0.22 -0.04 1.21 1.31 1i35A9 ILE 75 HG23 0.18 -0.01 -0.09 -0.04 0.93 0.97 1i35A9 ILE 75 HD13 0.02 0.01 -0.15 -0.04 0.88 0.71 1i35A9 VAL 76 H 0.14 0.66 0.35 -0.55 8.24 8.84 1i35A9 VAL 76 HA -0.02 0.15 0.81 -0.75 4.13 4.32 1i35A9 VAL 76 HB -0.07 0.07 -0.02 -0.04 2.12 2.06 1i35A9 VAL 76 HG13 0.01 0.03 -0.41 -0.04 0.97 0.56 1i35A9 VAL 76 HG23 0.01 -0.10 -0.09 -0.04 0.95 0.73 1i35A9 PRO 77 HA -2.54 -0.01 0.51 -0.51 4.44 1.89 1i35A9 PRO 77 HB2 -0.53 -0.05 -0.12 -0.04 2.28 1.53 1i35A9 PRO 77 HB3 -1.19 0.01 0.03 -0.04 2.02 0.83 1i35A9 PRO 77 HG2 -0.25 0.33 -0.08 -0.04 2.03 1.99 1i35A9 PRO 77 HG3 -0.21 0.05 0.04 -0.04 2.03 1.86 1i35A9 PRO 77 HD2 -0.17 0.20 0.20 -0.04 3.68 3.87 1i35A9 PRO 77 HD3 -0.17 0.09 0.16 -0.04 3.65 3.69 1i35A9 LYS 78 H -0.36 0.09 -0.10 -0.55 8.42 7.49 1i35A9 LYS 78 HA -0.08 0.11 0.31 -0.75 4.32 3.91 1i35A9 LYS 78 HB2 0.01 0.97 -0.12 -0.04 1.87 2.69 1i35A9 LYS 78 HB3 -0.01 -0.22 -0.02 -0.04 1.79 1.50 1i35A9 LYS 78 HG2 -0.00 -0.07 -0.13 -0.04 1.46 1.22 1i35A9 LYS 78 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.30 1i35A9 LYS 78 HD2 0.01 -0.08 0.02 -0.04 1.69 1.61 1i35A9 LYS 78 HD3 0.04 0.46 0.16 -0.04 1.68 2.30 1i35A9 LYS 78 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 1i35A9 LYS 78 HE3 0.02 -0.05 0.02 -0.04 2.99 2.93 1i35A9 GLU 79 H -0.13 -0.00 -0.15 -0.55 8.60 7.77 1i35A9 GLU 79 HA -0.04 0.03 0.29 -0.75 4.29 3.81 1i35A9 GLU 79 HB2 -0.03 0.00 0.07 -0.04 2.09 2.10 1i35A9 GLU 79 HB3 -0.08 -0.10 0.03 -0.04 1.99 1.80 1i35A9 GLU 79 HG2 -0.06 0.15 -0.58 -0.04 2.34 1.81 1i35A9 GLU 79 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.19 1i35A9 LYS 80 H -0.15 0.03 -1.23 -0.55 8.42 6.51 1i35A9 LYS 80 HA -0.06 0.06 0.36 -0.75 4.32 3.93 1i35A9 LYS 80 HB2 -0.05 0.18 -0.06 -0.04 1.87 1.90 1i35A9 LYS 80 HB3 -0.06 -0.10 0.02 -0.04 1.79 1.60 1i35A9 LYS 80 HG2 -0.03 -0.09 0.03 -0.04 1.46 1.33 1i35A9 LYS 80 HG3 -0.04 0.07 -0.01 -0.04 1.46 1.43 1i35A9 LYS 80 HD2 -0.04 0.07 0.08 -0.04 1.69 1.76 1i35A9 LYS 80 HD3 -0.03 -0.06 0.05 -0.04 1.68 1.60 1i35A9 LYS 80 HE2 -0.03 -0.08 -0.03 -0.04 2.99 2.81 1i35A9 LYS 80 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1i35A9 PRO 81 HA -0.12 0.02 0.48 -0.51 4.44 4.31 1i35A9 PRO 81 HB2 -0.04 -0.28 0.07 -0.04 2.28 1.99 1i35A9 PRO 81 HB3 -0.10 0.02 -0.30 -0.04 2.02 1.60 1i35A9 PRO 81 HG2 -0.04 -0.02 -0.02 -0.04 2.03 1.91 1i35A9 PRO 81 HG3 -0.04 -0.01 0.02 -0.04 2.03 1.95 1i35A9 PRO 81 HD2 -0.05 0.03 0.07 -0.04 3.68 3.69 1i35A9 PRO 81 HD3 -0.08 0.43 0.18 -0.04 3.65 4.15 1i35A9 CYS 82 H -0.03 0.02 -0.03 -0.55 8.50 7.91 1i35A9 CYS 82 HA -0.02 -0.01 0.36 -0.75 4.58 4.16 1i35A9 CYS 82 HB2 -0.03 -0.03 -0.38 -0.04 2.97 2.49 1i35A9 CYS 82 HB3 -0.04 0.07 0.28 -0.04 2.97 3.25 1i35A9 PRO 83 HA 0.00 -0.03 0.31 -0.51 4.44 4.21 1i35A9 PRO 83 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 1i35A9 PRO 83 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1i35A9 PRO 83 HG2 -0.00 0.06 0.02 -0.04 2.03 2.07 1i35A9 PRO 83 HG3 0.00 0.02 -0.00 -0.04 2.03 2.01 1i35A9 PRO 83 HD2 -0.01 0.13 0.15 -0.04 3.68 3.91 1i35A9 PRO 83 HD3 -0.01 0.03 0.14 -0.04 3.65 3.78 1i35A9 SER 84 H 0.00 -0.06 0.08 -0.55 8.46 7.94 1i35A9 SER 84 HA -0.10 0.21 0.61 -0.75 4.49 4.46 1i35A9 SER 84 HB2 -0.15 -0.21 0.25 -0.04 3.95 3.80 1i35A9 SER 84 HB3 -0.28 0.05 0.14 -0.04 3.93 3.81 1i35A9 PHE 85 H -0.26 0.21 0.18 -0.55 8.34 7.92 1i35A9 PHE 85 HA 0.05 -0.01 0.43 -0.75 4.62 4.34 1i35A9 PHE 85 HB2 0.02 0.00 0.33 -0.04 3.15 3.46 1i35A9 PHE 85 HB3 0.03 0.18 0.21 -0.04 3.06 3.44 1i35A9 PHE 85 HD2 0.02 0.00 0.09 -0.04 7.28 7.35 1i35A9 PHE 85 HE2 0.01 0.00 0.03 -0.04 7.38 7.39 1i35A9 PHE 85 HZ 0.01 0.00 0.02 -0.04 7.32 7.32 1i35A9 GLU 86 H 0.14 0.09 -0.32 -0.55 8.60 7.96 1i35A9 GLU 86 HA 0.11 0.07 0.01 -0.75 4.29 3.72 1i35A9 GLU 86 HB2 0.04 0.10 -0.39 -0.04 2.09 1.80 1i35A9 GLU 86 HB3 0.04 0.01 -0.53 -0.04 1.99 1.47 1i35A9 GLU 86 HG2 0.04 -0.21 -0.02 -0.04 2.34 2.12 1i35A9 GLU 86 HG3 0.04 0.06 -0.14 -0.04 2.34 2.25 1i35A9 ASP 87 H 0.07 -0.09 -0.25 -0.55 8.40 7.58 1i35A9 ASP 87 HA 0.04 0.06 0.27 -0.75 4.63 4.24 1i35A9 ASP 87 HB2 0.03 -0.22 0.04 -0.04 2.71 2.52 1i35A9 ASP 87 HB3 0.09 0.13 -0.08 -0.04 2.70 2.80 1i35A9 LEU 88 H 0.18 0.21 -0.57 -0.55 8.37 7.64 1i35A9 LEU 88 HA 0.55 0.09 0.57 -0.75 4.35 4.81 1i35A9 LEU 88 HB2 0.18 0.02 0.04 -0.04 1.64 1.84 1i35A9 LEU 88 HB3 0.19 -0.26 0.25 -0.04 1.64 1.78 1i35A9 LEU 88 HG 0.09 0.07 -0.04 -0.04 1.64 1.72 1i35A9 LEU 88 HD13 0.12 -0.00 -0.07 -0.04 0.93 0.93 1i35A9 LEU 88 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 1i35A9 ARG 89 H 0.18 0.07 0.14 -0.55 8.46 8.30 1i35A9 ARG 89 HA 0.11 -0.02 0.41 -0.75 4.34 4.08 1i35A9 ARG 89 HB2 0.13 0.19 -0.04 -0.04 1.90 2.13 1i35A9 ARG 89 HB3 0.14 0.14 -0.12 -0.04 1.80 1.92 1i35A9 ARG 89 HG2 0.09 -0.23 0.12 -0.04 1.67 1.61 1i35A9 ARG 89 HG3 0.08 0.03 0.11 -0.04 1.67 1.85 1i35A9 ARG 89 HD2 0.10 0.05 -0.13 -0.04 3.22 3.20 1i35A9 ARG 89 HD3 0.09 -0.03 -0.09 -0.04 3.22 3.15 1i35A9 ARG 90 H 0.08 0.15 0.13 -0.55 8.46 8.27 1i35A9 ARG 90 HA 0.08 0.13 0.46 -0.75 4.34 4.26 1i35A9 ARG 90 HB2 0.05 0.04 0.15 -0.04 1.90 2.10 1i35A9 ARG 90 HB3 0.04 -0.03 0.10 -0.04 1.80 1.86 1i35A9 ARG 90 HG2 0.04 -0.02 0.04 -0.04 1.67 1.69 1i35A9 ARG 90 HG3 0.06 -0.04 0.02 -0.04 1.67 1.68 1i35A9 ARG 90 HD2 0.05 0.07 -0.20 -0.04 3.22 3.10 1i35A9 ARG 90 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1i35A9 SER 91 H 0.13 -0.01 -0.69 -0.55 8.46 7.34 1i35A9 SER 91 HA 0.10 0.13 0.46 -0.75 4.49 4.42 1i35A9 SER 91 HB2 0.08 0.03 -0.13 -0.04 3.95 3.90 1i35A9 SER 91 HB3 0.08 -0.09 -0.07 -0.04 3.93 3.82 1i35A9 TRP 92 H 0.28 0.42 -0.10 -0.55 7.97 8.02 1i35A9 TRP 92 HA 0.04 0.07 0.32 -0.75 4.62 4.30 1i35A9 TRP 92 HB2 0.03 0.25 0.16 -0.04 3.23 3.63 1i35A9 TRP 92 HB3 0.02 -0.15 -0.03 -0.04 3.23 3.03 1i35A9 TRP 92 HD1 0.01 -0.00 -0.46 -0.04 7.22 6.72 1i35A9 TRP 92 HE1 0.01 -0.01 -0.15 -0.04 10.20 10.01 1i35A9 TRP 92 HE3 0.03 0.15 0.06 -0.04 7.59 7.79 1i35A9 TRP 92 HZ2 0.01 -0.15 -0.59 -0.04 7.44 6.66 1i35A9 TRP 92 HZ3 0.01 -0.08 -0.13 -0.04 7.13 6.89 1i35A9 TRP 92 HH2 0.01 -0.03 -0.07 -0.04 7.19 7.05 1i35A9 GLU 93 H 0.35 0.05 -0.52 -0.55 8.60 7.95 1i35A9 GLU 93 HA 0.16 0.10 0.97 -0.75 4.29 4.78 1i35A9 GLU 93 HB2 0.41 -0.01 0.01 -0.04 2.09 2.46 1i35A9 GLU 93 HB3 0.18 -0.02 0.14 -0.04 1.99 2.25 1i35A9 GLU 93 HG2 0.10 0.02 -0.12 -0.04 2.34 2.30 1i35A9 GLU 93 HG3 0.14 -0.05 0.00 -0.04 2.34 2.39 1i35A9 ILE 94 H 0.04 0.03 0.17 -0.55 8.25 7.94 1i35A9 ILE 94 HA 0.04 0.02 0.62 -0.75 4.18 4.11 1i35A9 ILE 94 HB 0.06 0.10 -0.14 -0.04 1.89 1.86 1i35A9 ILE 94 HG12 0.04 -0.11 -0.02 -0.04 1.49 1.36 1i35A9 ILE 94 HG13 0.03 0.18 -0.17 -0.04 1.21 1.21 1i35A9 ILE 94 HG23 0.04 0.06 -0.16 -0.04 0.93 0.84 1i35A9 ILE 94 HD13 0.02 -0.04 0.12 -0.04 0.88 0.94 1i35A9 GLU 95 H -0.01 0.07 0.11 -0.55 8.60 8.22 1i35A9 GLU 95 HA -0.08 0.04 0.24 -0.75 4.29 3.73 1i35A9 GLU 95 HB2 -0.04 0.28 -0.01 -0.04 2.09 2.28 1i35A9 GLU 95 HB3 -0.10 0.00 0.12 -0.04 1.99 1.97 1i35A9 GLU 95 HG2 -0.07 -0.01 -0.01 -0.04 2.34 2.21 1i35A9 GLU 95 HG3 -0.08 0.02 0.04 -0.04 2.34 2.28